data_30777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30777 _Entry.Title ; Solution structure of a reconstructed XCL1 ancestor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-20 _Entry.Accession_date 2020-07-20 _Entry.Last_release_date 2020-07-24 _Entry.Original_release_date 2020-07-24 _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 R. Tyler R. C. . . 30777 2 F. Peterson F. C. . . 30777 3 B. Volkman B. F. . . 30777 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CYTOKINE . 30777 'ancestral reconstruction' . 30777 chemokine . 30777 'metamorphic protein' . 30777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 30777 '15N chemical shifts' 64 30777 '1H chemical shifts' 418 30777 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 . . 2022-07-01 2020-07-20 update BMRB 'update entry citation' 30777 1 . . 2020-12-26 2020-07-20 original author 'original release' 30777 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7JH1 'BMRB Entry Tracking System' 30777 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30777 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33384377 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Evolution of fold switching in a metamorphic protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 371 _Citation.Journal_issue 6524 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _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 86 _Citation.Page_last 90 _Citation.Year 2021 _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. Dishman A. F. . . 30777 1 2 R. Tyler R. C. . . 30777 1 3 J. Fox J. C. . . 30777 1 4 A. Kleist A. B. . . 30777 1 5 K. Prehoda K. E. . . 30777 1 6 M. Babu M. M. . . 30777 1 7 F. Peterson F. C. . . 30777 1 8 B. Volkman B. F. . . 30777 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30777 _Assembly.ID 1 _Assembly.Name 'XCL1 ancestor' _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 . . . . . . 30777 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 30777 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 30777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30777 _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 ; ARKSCCLKYTKRPLPLKRIK SYTIQSNEACNIKAIIFTTK KGRKICANPNEKWVQKAMKH LDKK ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7483.078 _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 . ALA . 30777 1 2 . ARG . 30777 1 3 . LYS . 30777 1 4 . SER . 30777 1 5 . CYS . 30777 1 6 . CYS . 30777 1 7 . LEU . 30777 1 8 . LYS . 30777 1 9 . TYR . 30777 1 10 . THR . 30777 1 11 . LYS . 30777 1 12 . ARG . 30777 1 13 . PRO . 30777 1 14 . LEU . 30777 1 15 . PRO . 30777 1 16 . LEU . 30777 1 17 . LYS . 30777 1 18 . ARG . 30777 1 19 . ILE . 30777 1 20 . LYS . 30777 1 21 . SER . 30777 1 22 . TYR . 30777 1 23 . THR . 30777 1 24 . ILE . 30777 1 25 . GLN . 30777 1 26 . SER . 30777 1 27 . ASN . 30777 1 28 . GLU . 30777 1 29 . ALA . 30777 1 30 . CYS . 30777 1 31 . ASN . 30777 1 32 . ILE . 30777 1 33 . LYS . 30777 1 34 . ALA . 30777 1 35 . ILE . 30777 1 36 . ILE . 30777 1 37 . PHE . 30777 1 38 . THR . 30777 1 39 . THR . 30777 1 40 . LYS . 30777 1 41 . LYS . 30777 1 42 . GLY . 30777 1 43 . ARG . 30777 1 44 . LYS . 30777 1 45 . ILE . 30777 1 46 . CYS . 30777 1 47 . ALA . 30777 1 48 . ASN . 30777 1 49 . PRO . 30777 1 50 . ASN . 30777 1 51 . GLU . 30777 1 52 . LYS . 30777 1 53 . TRP . 30777 1 54 . VAL . 30777 1 55 . GLN . 30777 1 56 . LYS . 30777 1 57 . ALA . 30777 1 58 . MET . 30777 1 59 . LYS . 30777 1 60 . HIS . 30777 1 61 . LEU . 30777 1 62 . ASP . 30777 1 63 . LYS . 30777 1 64 . LYS . 30777 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 . ALA 1 1 30777 1 . ARG 2 2 30777 1 . LYS 3 3 30777 1 . SER 4 4 30777 1 . CYS 5 5 30777 1 . CYS 6 6 30777 1 . LEU 7 7 30777 1 . LYS 8 8 30777 1 . TYR 9 9 30777 1 . THR 10 10 30777 1 . LYS 11 11 30777 1 . ARG 12 12 30777 1 . PRO 13 13 30777 1 . LEU 14 14 30777 1 . PRO 15 15 30777 1 . LEU 16 16 30777 1 . LYS 17 17 30777 1 . ARG 18 18 30777 1 . ILE 19 19 30777 1 . LYS 20 20 30777 1 . SER 21 21 30777 1 . TYR 22 22 30777 1 . THR 23 23 30777 1 . ILE 24 24 30777 1 . GLN 25 25 30777 1 . SER 26 26 30777 1 . ASN 27 27 30777 1 . GLU 28 28 30777 1 . ALA 29 29 30777 1 . CYS 30 30 30777 1 . ASN 31 31 30777 1 . ILE 32 32 30777 1 . LYS 33 33 30777 1 . ALA 34 34 30777 1 . ILE 35 35 30777 1 . ILE 36 36 30777 1 . PHE 37 37 30777 1 . THR 38 38 30777 1 . THR 39 39 30777 1 . LYS 40 40 30777 1 . LYS 41 41 30777 1 . GLY 42 42 30777 1 . ARG 43 43 30777 1 . LYS 44 44 30777 1 . ILE 45 45 30777 1 . CYS 46 46 30777 1 . ALA 47 47 30777 1 . ASN 48 48 30777 1 . PRO 49 49 30777 1 . ASN 50 50 30777 1 . GLU 51 51 30777 1 . LYS 52 52 30777 1 . TRP 53 53 30777 1 . VAL 54 54 30777 1 . GLN 55 55 30777 1 . LYS 56 56 30777 1 . ALA 57 57 30777 1 . MET 58 58 30777 1 . LYS 59 59 30777 1 . HIS 60 60 30777 1 . LEU 61 61 30777 1 . ASP 62 62 30777 1 . LYS 63 63 30777 1 . LYS 64 64 30777 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 30777 _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 . 32644 . . unidentified . . . . . . . . . . . . . . . . . . . . 30777 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 30777 _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 . . BL21(DE3) . . plasmid . . pET28 . . . 30777 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30777 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-99% 13C; U-99% 15N] Anc.0, 20 mM sodium phosphate, 0.02 % sodium azide, 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 Anc.0 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30777 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30777 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30777 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 30777 _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' 29 . mM 30777 1 pH 6.5 . pH 30777 1 pressure 1 . atm 30777 1 temperature 298 . K 30777 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30777 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30777 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30777 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30777 _Software.ID 2 _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' . . 30777 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30777 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30777 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30777 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30777 3 'peak picking' . 30777 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30777 _Software.ID 4 _Software.Type . _Software.Name GARANT _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels, Guntert, Billeter and Wuthrich' . . 30777 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30777 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30777 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30777 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30777 5 'structure calculation' . 30777 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30777 _Software.ID 6 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30777 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30777 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 30777 _Software.ID 7 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30777 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 30777 7 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 30777 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE DRX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.13 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 30777 _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 DRX' . 600.13 . . . 30777 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 30777 _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 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30777 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30777 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30777 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30777 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 30777 _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 external indirect 0.251449530 . . . . . 30777 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30777 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 30777 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 30777 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '3D 1H-15N NOESY' . . . 30777 1 2 '3D 1H-13C NOESY aliphatic' . . . 30777 1 3 '3D 1H-13C NOESY aromatic' . . . 30777 1 4 '3D HNCO' . . . 30777 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ARG HA H 1 4.327 0.02 . . . . . . A 2 ARG HA . 30777 1 2 . 1 . 1 2 2 ARG HB3 H 1 1.814 0.02 . . . . . . A 2 ARG HB3 . 30777 1 3 . 1 . 1 2 2 ARG HG3 H 1 1.614 0.02 . . . . . . A 2 ARG HG3 . 30777 1 4 . 1 . 1 2 2 ARG C C 13 176.544 0.1 . . . . . . A 2 ARG C . 30777 1 5 . 1 . 1 2 2 ARG CA C 13 56.681 0.1 . . . . . . A 2 ARG CA . 30777 1 6 . 1 . 1 2 2 ARG CB C 13 30.922 0.1 . . . . . . A 2 ARG CB . 30777 1 7 . 1 . 1 2 2 ARG CG C 13 27.335 0.1 . . . . . . A 2 ARG CG . 30777 1 8 . 1 . 1 3 3 LYS H H 1 8.602 0.02 . . . . . . A 3 LYS H . 30777 1 9 . 1 . 1 3 3 LYS HA H 1 4.291 0.02 . . . . . . A 3 LYS HA . 30777 1 10 . 1 . 1 3 3 LYS HB3 H 1 1.768 0.02 . . . . . . A 3 LYS HB3 . 30777 1 11 . 1 . 1 3 3 LYS HG3 H 1 1.413 0.02 . . . . . . A 3 LYS HG3 . 30777 1 12 . 1 . 1 3 3 LYS C C 13 176.562 0.1 . . . . . . A 3 LYS C . 30777 1 13 . 1 . 1 3 3 LYS CA C 13 56.724 0.1 . . . . . . A 3 LYS CA . 30777 1 14 . 1 . 1 3 3 LYS CB C 13 33.305 0.1 . . . . . . A 3 LYS CB . 30777 1 15 . 1 . 1 3 3 LYS CG C 13 25.022 0.1 . . . . . . A 3 LYS CG . 30777 1 16 . 1 . 1 3 3 LYS N N 15 123.827 0.1 . . . . . . A 3 LYS N . 30777 1 17 . 1 . 1 4 4 SER H H 1 8.391 0.02 . . . . . . A 4 SER H . 30777 1 18 . 1 . 1 4 4 SER HA H 1 4.446 0.02 . . . . . . A 4 SER HA . 30777 1 19 . 1 . 1 4 4 SER HB3 H 1 3.791 0.02 . . . . . . A 4 SER HB3 . 30777 1 20 . 1 . 1 4 4 SER C C 13 174.580 0.1 . . . . . . A 4 SER C . 30777 1 21 . 1 . 1 4 4 SER CA C 13 58.174 0.1 . . . . . . A 4 SER CA . 30777 1 22 . 1 . 1 4 4 SER CB C 13 63.894 0.1 . . . . . . A 4 SER CB . 30777 1 23 . 1 . 1 4 4 SER N N 15 117.125 0.1 . . . . . . A 4 SER N . 30777 1 24 . 1 . 1 5 5 CYS H H 1 8.256 0.02 . . . . . . A 5 CYS H . 30777 1 25 . 1 . 1 5 5 CYS HA H 1 4.517 0.02 . . . . . . A 5 CYS HA . 30777 1 26 . 1 . 1 5 5 CYS HB2 H 1 2.883 0.02 . . . . . . A 5 CYS HB2 . 30777 1 27 . 1 . 1 5 5 CYS HB3 H 1 2.712 0.02 . . . . . . A 5 CYS HB3 . 30777 1 28 . 1 . 1 5 5 CYS C C 13 175.259 0.1 . . . . . . A 5 CYS C . 30777 1 29 . 1 . 1 5 5 CYS CA C 13 55.572 0.1 . . . . . . A 5 CYS CA . 30777 1 30 . 1 . 1 5 5 CYS CB C 13 41.948 0.1 . . . . . . A 5 CYS CB . 30777 1 31 . 1 . 1 5 5 CYS N N 15 121.122 0.1 . . . . . . A 5 CYS N . 30777 1 32 . 1 . 1 6 6 CYS H H 1 10.179 0.02 . . . . . . A 6 CYS H . 30777 1 33 . 1 . 1 6 6 CYS HA H 1 4.589 0.02 . . . . . . A 6 CYS HA . 30777 1 34 . 1 . 1 6 6 CYS HB2 H 1 2.775 0.02 . . . . . . A 6 CYS HB2 . 30777 1 35 . 1 . 1 6 6 CYS HB3 H 1 3.000 0.02 . . . . . . A 6 CYS HB3 . 30777 1 36 . 1 . 1 6 6 CYS C C 13 175.278 0.1 . . . . . . A 6 CYS C . 30777 1 37 . 1 . 1 6 6 CYS CA C 13 56.766 0.1 . . . . . . A 6 CYS CA . 30777 1 38 . 1 . 1 6 6 CYS CB C 13 41.462 0.1 . . . . . . A 6 CYS CB . 30777 1 39 . 1 . 1 6 6 CYS N N 15 123.363 0.1 . . . . . . A 6 CYS N . 30777 1 40 . 1 . 1 7 7 LEU H H 1 9.088 0.02 . . . . . . A 7 LEU H . 30777 1 41 . 1 . 1 7 7 LEU HA H 1 4.327 0.02 . . . . . . A 7 LEU HA . 30777 1 42 . 1 . 1 7 7 LEU HB3 H 1 1.553 0.02 . . . . . . A 7 LEU HB3 . 30777 1 43 . 1 . 1 7 7 LEU HD11 H 1 0.767 0.02 . . . . . . A 7 LEU HD11 . 30777 1 44 . 1 . 1 7 7 LEU HD12 H 1 0.767 0.02 . . . . . . A 7 LEU HD12 . 30777 1 45 . 1 . 1 7 7 LEU HD13 H 1 0.767 0.02 . . . . . . A 7 LEU HD13 . 30777 1 46 . 1 . 1 7 7 LEU HD21 H 1 0.876 0.02 . . . . . . A 7 LEU HD21 . 30777 1 47 . 1 . 1 7 7 LEU HD22 H 1 0.876 0.02 . . . . . . A 7 LEU HD22 . 30777 1 48 . 1 . 1 7 7 LEU HD23 H 1 0.876 0.02 . . . . . . A 7 LEU HD23 . 30777 1 49 . 1 . 1 7 7 LEU C C 13 175.865 0.1 . . . . . . A 7 LEU C . 30777 1 50 . 1 . 1 7 7 LEU CA C 13 55.294 0.1 . . . . . . A 7 LEU CA . 30777 1 51 . 1 . 1 7 7 LEU CB C 13 44.181 0.1 . . . . . . A 7 LEU CB . 30777 1 52 . 1 . 1 7 7 LEU CD1 C 13 23.286 0.1 . . . . . . A 7 LEU CD1 . 30777 1 53 . 1 . 1 7 7 LEU CD2 C 13 25.253 0.1 . . . . . . A 7 LEU CD2 . 30777 1 54 . 1 . 1 7 7 LEU N N 15 123.780 0.1 . . . . . . A 7 LEU N . 30777 1 55 . 1 . 1 8 8 LYS H H 1 7.384 0.02 . . . . . . A 8 LYS H . 30777 1 56 . 1 . 1 8 8 LYS HA H 1 4.136 0.02 . . . . . . A 8 LYS HA . 30777 1 57 . 1 . 1 8 8 LYS HB2 H 1 1.742 0.02 . . . . . . A 8 LYS HB2 . 30777 1 58 . 1 . 1 8 8 LYS HB3 H 1 1.629 0.02 . . . . . . A 8 LYS HB3 . 30777 1 59 . 1 . 1 8 8 LYS HG3 H 1 1.244 0.02 . . . . . . A 8 LYS HG3 . 30777 1 60 . 1 . 1 8 8 LYS HD3 H 1 1.626 0.02 . . . . . . A 8 LYS HD3 . 30777 1 61 . 1 . 1 8 8 LYS HE3 H 1 2.947 0.02 . . . . . . A 8 LYS HE3 . 30777 1 62 . 1 . 1 8 8 LYS C C 13 174.488 0.1 . . . . . . A 8 LYS C . 30777 1 63 . 1 . 1 8 8 LYS CA C 13 54.486 0.1 . . . . . . A 8 LYS CA . 30777 1 64 . 1 . 1 8 8 LYS CB C 13 35.396 0.1 . . . . . . A 8 LYS CB . 30777 1 65 . 1 . 1 8 8 LYS CG C 13 23.980 0.1 . . . . . . A 8 LYS CG . 30777 1 66 . 1 . 1 8 8 LYS CD C 13 29.765 0.1 . . . . . . A 8 LYS CD . 30777 1 67 . 1 . 1 8 8 LYS CE C 13 42.259 0.1 . . . . . . A 8 LYS CE . 30777 1 68 . 1 . 1 8 8 LYS N N 15 117.453 0.1 . . . . . . A 8 LYS N . 30777 1 69 . 1 . 1 9 9 TYR H H 1 8.342 0.02 . . . . . . A 9 TYR H . 30777 1 70 . 1 . 1 9 9 TYR HA H 1 4.796 0.02 . . . . . . A 9 TYR HA . 30777 1 71 . 1 . 1 9 9 TYR HB2 H 1 2.880 0.02 . . . . . . A 9 TYR HB2 . 30777 1 72 . 1 . 1 9 9 TYR HB3 H 1 3.351 0.02 . . . . . . A 9 TYR HB3 . 30777 1 73 . 1 . 1 9 9 TYR HD1 H 1 6.929 0.02 . . . . . . A 9 TYR HD1 . 30777 1 74 . 1 . 1 9 9 TYR HE1 H 1 6.879 0.02 . . . . . . A 9 TYR HE1 . 30777 1 75 . 1 . 1 9 9 TYR C C 13 177.352 0.1 . . . . . . A 9 TYR C . 30777 1 76 . 1 . 1 9 9 TYR CA C 13 54.982 0.1 . . . . . . A 9 TYR CA . 30777 1 77 . 1 . 1 9 9 TYR CB C 13 40.297 0.1 . . . . . . A 9 TYR CB . 30777 1 78 . 1 . 1 9 9 TYR CD1 C 13 132.514 0.1 . . . . . . A 9 TYR CD1 . 30777 1 79 . 1 . 1 9 9 TYR CE1 C 13 118.171 0.1 . . . . . . A 9 TYR CE1 . 30777 1 80 . 1 . 1 9 9 TYR N N 15 121.377 0.1 . . . . . . A 9 TYR N . 30777 1 81 . 1 . 1 10 10 THR H H 1 9.081 0.02 . . . . . . A 10 THR H . 30777 1 82 . 1 . 1 10 10 THR HA H 1 4.534 0.02 . . . . . . A 10 THR HA . 30777 1 83 . 1 . 1 10 10 THR HB H 1 4.524 0.02 . . . . . . A 10 THR HB . 30777 1 84 . 1 . 1 10 10 THR HG21 H 1 1.516 0.02 . . . . . . A 10 THR HG21 . 30777 1 85 . 1 . 1 10 10 THR HG22 H 1 1.516 0.02 . . . . . . A 10 THR HG22 . 30777 1 86 . 1 . 1 10 10 THR HG23 H 1 1.516 0.02 . . . . . . A 10 THR HG23 . 30777 1 87 . 1 . 1 10 10 THR C C 13 174.635 0.1 . . . . . . A 10 THR C . 30777 1 88 . 1 . 1 10 10 THR CA C 13 62.782 0.1 . . . . . . A 10 THR CA . 30777 1 89 . 1 . 1 10 10 THR CB C 13 69.370 0.1 . . . . . . A 10 THR CB . 30777 1 90 . 1 . 1 10 10 THR CG2 C 13 20.512 0.1 . . . . . . A 10 THR CG2 . 30777 1 91 . 1 . 1 10 10 THR N N 15 117.002 0.1 . . . . . . A 10 THR N . 30777 1 92 . 1 . 1 11 11 LYS H H 1 8.889 0.02 . . . . . . A 11 LYS H . 30777 1 93 . 1 . 1 11 11 LYS HA H 1 4.598 0.02 . . . . . . A 11 LYS HA . 30777 1 94 . 1 . 1 11 11 LYS HB2 H 1 2.077 0.02 . . . . . . A 11 LYS HB2 . 30777 1 95 . 1 . 1 11 11 LYS HB3 H 1 1.802 0.02 . . . . . . A 11 LYS HB3 . 30777 1 96 . 1 . 1 11 11 LYS HG2 H 1 1.625 0.02 . . . . . . A 11 LYS HG2 . 30777 1 97 . 1 . 1 11 11 LYS HG3 H 1 1.560 0.02 . . . . . . A 11 LYS HG3 . 30777 1 98 . 1 . 1 11 11 LYS HD3 H 1 1.784 0.02 . . . . . . A 11 LYS HD3 . 30777 1 99 . 1 . 1 11 11 LYS HE3 H 1 3.077 0.02 . . . . . . A 11 LYS HE3 . 30777 1 100 . 1 . 1 11 11 LYS C C 13 176.360 0.1 . . . . . . A 11 LYS C . 30777 1 101 . 1 . 1 11 11 LYS CA C 13 57.108 0.1 . . . . . . A 11 LYS CA . 30777 1 102 . 1 . 1 11 11 LYS CB C 13 33.694 0.1 . . . . . . A 11 LYS CB . 30777 1 103 . 1 . 1 11 11 LYS CG C 13 25.366 0.1 . . . . . . A 11 LYS CG . 30777 1 104 . 1 . 1 11 11 LYS CD C 13 29.533 0.1 . . . . . . A 11 LYS CD . 30777 1 105 . 1 . 1 11 11 LYS CE C 13 42.375 0.1 . . . . . . A 11 LYS CE . 30777 1 106 . 1 . 1 11 11 LYS N N 15 126.243 0.1 . . . . . . A 11 LYS N . 30777 1 107 . 1 . 1 12 12 ARG H H 1 7.870 0.02 . . . . . . A 12 ARG H . 30777 1 108 . 1 . 1 12 12 ARG HA H 1 4.720 0.02 . . . . . . A 12 ARG HA . 30777 1 109 . 1 . 1 12 12 ARG HB2 H 1 1.605 0.02 . . . . . . A 12 ARG HB2 . 30777 1 110 . 1 . 1 12 12 ARG HB3 H 1 1.656 0.02 . . . . . . A 12 ARG HB3 . 30777 1 111 . 1 . 1 12 12 ARG HG3 H 1 1.509 0.02 . . . . . . A 12 ARG HG3 . 30777 1 112 . 1 . 1 12 12 ARG HD3 H 1 3.130 0.02 . . . . . . A 12 ARG HD3 . 30777 1 113 . 1 . 1 12 12 ARG C C 13 172.488 0.1 . . . . . . A 12 ARG C . 30777 1 114 . 1 . 1 12 12 ARG CA C 13 53.192 0.1 . . . . . . A 12 ARG CA . 30777 1 115 . 1 . 1 12 12 ARG CB C 13 31.837 0.1 . . . . . . A 12 ARG CB . 30777 1 116 . 1 . 1 12 12 ARG CG C 13 26.984 0.1 . . . . . . A 12 ARG CG . 30777 1 117 . 1 . 1 12 12 ARG CD C 13 43.485 0.1 . . . . . . A 12 ARG CD . 30777 1 118 . 1 . 1 12 12 ARG N N 15 120.846 0.1 . . . . . . A 12 ARG N . 30777 1 119 . 1 . 1 13 13 PRO HA H 1 2.075 0.02 . . . . . . A 13 PRO HA . 30777 1 120 . 1 . 1 13 13 PRO HB2 H 1 0.593 0.02 . . . . . . A 13 PRO HB2 . 30777 1 121 . 1 . 1 13 13 PRO HB3 H 1 0.873 0.02 . . . . . . A 13 PRO HB3 . 30777 1 122 . 1 . 1 13 13 PRO HG2 H 1 1.569 0.02 . . . . . . A 13 PRO HG2 . 30777 1 123 . 1 . 1 13 13 PRO HG3 H 1 1.163 0.02 . . . . . . A 13 PRO HG3 . 30777 1 124 . 1 . 1 13 13 PRO HD2 H 1 3.249 0.02 . . . . . . A 13 PRO HD2 . 30777 1 125 . 1 . 1 13 13 PRO HD3 H 1 3.600 0.02 . . . . . . A 13 PRO HD3 . 30777 1 126 . 1 . 1 13 13 PRO CA C 13 61.928 0.1 . . . . . . A 13 PRO CA . 30777 1 127 . 1 . 1 13 13 PRO CB C 13 31.514 0.1 . . . . . . A 13 PRO CB . 30777 1 128 . 1 . 1 13 13 PRO CG C 13 27.307 0.1 . . . . . . A 13 PRO CG . 30777 1 129 . 1 . 1 13 13 PRO CD C 13 50.604 0.1 . . . . . . A 13 PRO CD . 30777 1 130 . 1 . 1 14 14 LEU HA H 1 4.440 0.02 . . . . . . A 14 LEU HA . 30777 1 131 . 1 . 1 14 14 LEU HB2 H 1 1.261 0.02 . . . . . . A 14 LEU HB2 . 30777 1 132 . 1 . 1 14 14 LEU HB3 H 1 1.171 0.02 . . . . . . A 14 LEU HB3 . 30777 1 133 . 1 . 1 14 14 LEU HD11 H 1 0.784 0.02 . . . . . . A 14 LEU HD11 . 30777 1 134 . 1 . 1 14 14 LEU HD12 H 1 0.784 0.02 . . . . . . A 14 LEU HD12 . 30777 1 135 . 1 . 1 14 14 LEU HD13 H 1 0.784 0.02 . . . . . . A 14 LEU HD13 . 30777 1 136 . 1 . 1 14 14 LEU HD21 H 1 0.743 0.02 . . . . . . A 14 LEU HD21 . 30777 1 137 . 1 . 1 14 14 LEU HD22 H 1 0.743 0.02 . . . . . . A 14 LEU HD22 . 30777 1 138 . 1 . 1 14 14 LEU HD23 H 1 0.743 0.02 . . . . . . A 14 LEU HD23 . 30777 1 139 . 1 . 1 14 14 LEU CA C 13 51.251 0.1 . . . . . . A 14 LEU CA . 30777 1 140 . 1 . 1 14 14 LEU CB C 13 44.132 0.1 . . . . . . A 14 LEU CB . 30777 1 141 . 1 . 1 14 14 LEU CD1 C 13 25.366 0.1 . . . . . . A 14 LEU CD1 . 30777 1 142 . 1 . 1 14 14 LEU CD2 C 13 25.042 0.1 . . . . . . A 14 LEU CD2 . 30777 1 143 . 1 . 1 15 15 PRO HA H 1 4.220 0.02 . . . . . . A 15 PRO HA . 30777 1 144 . 1 . 1 15 15 PRO HB2 H 1 1.661 0.02 . . . . . . A 15 PRO HB2 . 30777 1 145 . 1 . 1 15 15 PRO HB3 H 1 2.277 0.02 . . . . . . A 15 PRO HB3 . 30777 1 146 . 1 . 1 15 15 PRO HG3 H 1 1.912 0.02 . . . . . . A 15 PRO HG3 . 30777 1 147 . 1 . 1 15 15 PRO HD2 H 1 3.775 0.02 . . . . . . A 15 PRO HD2 . 30777 1 148 . 1 . 1 15 15 PRO HD3 H 1 3.278 0.02 . . . . . . A 15 PRO HD3 . 30777 1 149 . 1 . 1 15 15 PRO C C 13 177.719 0.1 . . . . . . A 15 PRO C . 30777 1 150 . 1 . 1 15 15 PRO CA C 13 62.441 0.1 . . . . . . A 15 PRO CA . 30777 1 151 . 1 . 1 15 15 PRO CB C 13 32.237 0.1 . . . . . . A 15 PRO CB . 30777 1 152 . 1 . 1 15 15 PRO CG C 13 27.567 0.1 . . . . . . A 15 PRO CG . 30777 1 153 . 1 . 1 15 15 PRO CD C 13 51.167 0.1 . . . . . . A 15 PRO CD . 30777 1 154 . 1 . 1 16 16 LEU H H 1 8.265 0.02 . . . . . . A 16 LEU H . 30777 1 155 . 1 . 1 16 16 LEU HA H 1 3.708 0.02 . . . . . . A 16 LEU HA . 30777 1 156 . 1 . 1 16 16 LEU HB2 H 1 1.498 0.02 . . . . . . A 16 LEU HB2 . 30777 1 157 . 1 . 1 16 16 LEU HB3 H 1 1.289 0.02 . . . . . . A 16 LEU HB3 . 30777 1 158 . 1 . 1 16 16 LEU HG H 1 1.483 0.02 . . . . . . A 16 LEU HG . 30777 1 159 . 1 . 1 16 16 LEU HD11 H 1 0.689 0.02 . . . . . . A 16 LEU HD11 . 30777 1 160 . 1 . 1 16 16 LEU HD12 H 1 0.689 0.02 . . . . . . A 16 LEU HD12 . 30777 1 161 . 1 . 1 16 16 LEU HD13 H 1 0.689 0.02 . . . . . . A 16 LEU HD13 . 30777 1 162 . 1 . 1 16 16 LEU HD21 H 1 0.578 0.02 . . . . . . A 16 LEU HD21 . 30777 1 163 . 1 . 1 16 16 LEU HD22 H 1 0.578 0.02 . . . . . . A 16 LEU HD22 . 30777 1 164 . 1 . 1 16 16 LEU HD23 H 1 0.578 0.02 . . . . . . A 16 LEU HD23 . 30777 1 165 . 1 . 1 16 16 LEU C C 13 179.756 0.1 . . . . . . A 16 LEU C . 30777 1 166 . 1 . 1 16 16 LEU CA C 13 58.574 0.1 . . . . . . A 16 LEU CA . 30777 1 167 . 1 . 1 16 16 LEU CB C 13 41.948 0.1 . . . . . . A 16 LEU CB . 30777 1 168 . 1 . 1 16 16 LEU CG C 13 26.984 0.1 . . . . . . A 16 LEU CG . 30777 1 169 . 1 . 1 16 16 LEU CD1 C 13 24.072 0.1 . . . . . . A 16 LEU CD1 . 30777 1 170 . 1 . 1 16 16 LEU CD2 C 13 24.072 0.1 . . . . . . A 16 LEU CD2 . 30777 1 171 . 1 . 1 16 16 LEU N N 15 125.319 0.1 . . . . . . A 16 LEU N . 30777 1 172 . 1 . 1 17 17 LYS H H 1 8.401 0.02 . . . . . . A 17 LYS H . 30777 1 173 . 1 . 1 17 17 LYS HA H 1 4.158 0.02 . . . . . . A 17 LYS HA . 30777 1 174 . 1 . 1 17 17 LYS HB3 H 1 1.815 0.02 . . . . . . A 17 LYS HB3 . 30777 1 175 . 1 . 1 17 17 LYS HG3 H 1 1.288 0.02 . . . . . . A 17 LYS HG3 . 30777 1 176 . 1 . 1 17 17 LYS HD3 H 1 1.646 0.02 . . . . . . A 17 LYS HD3 . 30777 1 177 . 1 . 1 17 17 LYS HE3 H 1 2.888 0.02 . . . . . . A 17 LYS HE3 . 30777 1 178 . 1 . 1 17 17 LYS C C 13 177.370 0.1 . . . . . . A 17 LYS C . 30777 1 179 . 1 . 1 17 17 LYS CA C 13 58.262 0.1 . . . . . . A 17 LYS CA . 30777 1 180 . 1 . 1 17 17 LYS CB C 13 32.140 0.1 . . . . . . A 17 LYS CB . 30777 1 181 . 1 . 1 17 17 LYS CG C 13 25.022 0.1 . . . . . . A 17 LYS CG . 30777 1 182 . 1 . 1 17 17 LYS CD C 13 29.302 0.1 . . . . . . A 17 LYS CD . 30777 1 183 . 1 . 1 17 17 LYS CE C 13 42.143 0.1 . . . . . . A 17 LYS CE . 30777 1 184 . 1 . 1 17 17 LYS N N 15 114.267 0.1 . . . . . . A 17 LYS N . 30777 1 185 . 1 . 1 18 18 ARG H H 1 7.794 0.02 . . . . . . A 18 ARG H . 30777 1 186 . 1 . 1 18 18 ARG HA H 1 4.383 0.02 . . . . . . A 18 ARG HA . 30777 1 187 . 1 . 1 18 18 ARG HB2 H 1 2.190 0.02 . . . . . . A 18 ARG HB2 . 30777 1 188 . 1 . 1 18 18 ARG HB3 H 1 1.708 0.02 . . . . . . A 18 ARG HB3 . 30777 1 189 . 1 . 1 18 18 ARG HG3 H 1 1.643 0.02 . . . . . . A 18 ARG HG3 . 30777 1 190 . 1 . 1 18 18 ARG HD2 H 1 3.169 0.02 . . . . . . A 18 ARG HD2 . 30777 1 191 . 1 . 1 18 18 ARG HD3 H 1 3.089 0.02 . . . . . . A 18 ARG HD3 . 30777 1 192 . 1 . 1 18 18 ARG C C 13 176.324 0.1 . . . . . . A 18 ARG C . 30777 1 193 . 1 . 1 18 18 ARG CA C 13 56.084 0.1 . . . . . . A 18 ARG CA . 30777 1 194 . 1 . 1 18 18 ARG CB C 13 31.169 0.1 . . . . . . A 18 ARG CB . 30777 1 195 . 1 . 1 18 18 ARG CG C 13 27.954 0.1 . . . . . . A 18 ARG CG . 30777 1 196 . 1 . 1 18 18 ARG CD C 13 43.162 0.1 . . . . . . A 18 ARG CD . 30777 1 197 . 1 . 1 18 18 ARG N N 15 115.786 0.1 . . . . . . A 18 ARG N . 30777 1 198 . 1 . 1 19 19 ILE H H 1 7.779 0.02 . . . . . . A 19 ILE H . 30777 1 199 . 1 . 1 19 19 ILE HA H 1 3.815 0.02 . . . . . . A 19 ILE HA . 30777 1 200 . 1 . 1 19 19 ILE HB H 1 1.864 0.02 . . . . . . A 19 ILE HB . 30777 1 201 . 1 . 1 19 19 ILE HG12 H 1 1.780 0.02 . . . . . . A 19 ILE HG12 . 30777 1 202 . 1 . 1 19 19 ILE HG13 H 1 0.349 0.02 . . . . . . A 19 ILE HG13 . 30777 1 203 . 1 . 1 19 19 ILE HG21 H 1 0.965 0.02 . . . . . . A 19 ILE HG21 . 30777 1 204 . 1 . 1 19 19 ILE HG22 H 1 0.965 0.02 . . . . . . A 19 ILE HG22 . 30777 1 205 . 1 . 1 19 19 ILE HG23 H 1 0.965 0.02 . . . . . . A 19 ILE HG23 . 30777 1 206 . 1 . 1 19 19 ILE HD11 H 1 0.244 0.02 . . . . . . A 19 ILE HD11 . 30777 1 207 . 1 . 1 19 19 ILE HD12 H 1 0.244 0.02 . . . . . . A 19 ILE HD12 . 30777 1 208 . 1 . 1 19 19 ILE HD13 H 1 0.244 0.02 . . . . . . A 19 ILE HD13 . 30777 1 209 . 1 . 1 19 19 ILE C C 13 174.158 0.1 . . . . . . A 19 ILE C . 30777 1 210 . 1 . 1 19 19 ILE CA C 13 63.892 0.1 . . . . . . A 19 ILE CA . 30777 1 211 . 1 . 1 19 19 ILE CB C 13 39.909 0.1 . . . . . . A 19 ILE CB . 30777 1 212 . 1 . 1 19 19 ILE CG1 C 13 27.631 0.1 . . . . . . A 19 ILE CG1 . 30777 1 213 . 1 . 1 19 19 ILE CG2 C 13 21.204 0.1 . . . . . . A 19 ILE CG2 . 30777 1 214 . 1 . 1 19 19 ILE CD1 C 13 13.070 0.1 . . . . . . A 19 ILE CD1 . 30777 1 215 . 1 . 1 19 19 ILE N N 15 119.914 0.1 . . . . . . A 19 ILE N . 30777 1 216 . 1 . 1 20 20 LYS H H 1 9.343 0.02 . . . . . . A 20 LYS H . 30777 1 217 . 1 . 1 20 20 LYS HA H 1 4.477 0.02 . . . . . . A 20 LYS HA . 30777 1 218 . 1 . 1 20 20 LYS HB2 H 1 1.351 0.02 . . . . . . A 20 LYS HB2 . 30777 1 219 . 1 . 1 20 20 LYS HB3 H 1 1.693 0.02 . . . . . . A 20 LYS HB3 . 30777 1 220 . 1 . 1 20 20 LYS HG3 H 1 1.376 0.02 . . . . . . A 20 LYS HG3 . 30777 1 221 . 1 . 1 20 20 LYS HD2 H 1 1.616 0.02 . . . . . . A 20 LYS HD2 . 30777 1 222 . 1 . 1 20 20 LYS HD3 H 1 1.722 0.02 . . . . . . A 20 LYS HD3 . 30777 1 223 . 1 . 1 20 20 LYS HE3 H 1 2.982 0.02 . . . . . . A 20 LYS HE3 . 30777 1 224 . 1 . 1 20 20 LYS C C 13 175.663 0.1 . . . . . . A 20 LYS C . 30777 1 225 . 1 . 1 20 20 LYS CA C 13 57.325 0.1 . . . . . . A 20 LYS CA . 30777 1 226 . 1 . 1 20 20 LYS CB C 13 36.121 0.1 . . . . . . A 20 LYS CB . 30777 1 227 . 1 . 1 20 20 LYS CG C 13 25.042 0.1 . . . . . . A 20 LYS CG . 30777 1 228 . 1 . 1 20 20 LYS CD C 13 29.896 0.1 . . . . . . A 20 LYS CD . 30777 1 229 . 1 . 1 20 20 LYS CE C 13 42.143 0.1 . . . . . . A 20 LYS CE . 30777 1 230 . 1 . 1 20 20 LYS N N 15 126.224 0.1 . . . . . . A 20 LYS N . 30777 1 231 . 1 . 1 21 21 SER H H 1 8.081 0.02 . . . . . . A 21 SER H . 30777 1 232 . 1 . 1 21 21 SER HA H 1 4.827 0.02 . . . . . . A 21 SER HA . 30777 1 233 . 1 . 1 21 21 SER HB2 H 1 4.003 0.02 . . . . . . A 21 SER HB2 . 30777 1 234 . 1 . 1 21 21 SER HB3 H 1 3.909 0.02 . . . . . . A 21 SER HB3 . 30777 1 235 . 1 . 1 21 21 SER C C 13 172.414 0.1 . . . . . . A 21 SER C . 30777 1 236 . 1 . 1 21 21 SER CA C 13 58.314 0.1 . . . . . . A 21 SER CA . 30777 1 237 . 1 . 1 21 21 SER CB C 13 65.164 0.1 . . . . . . A 21 SER CB . 30777 1 238 . 1 . 1 21 21 SER N N 15 110.493 0.1 . . . . . . A 21 SER N . 30777 1 239 . 1 . 1 22 22 TYR H H 1 8.789 0.02 . . . . . . A 22 TYR H . 30777 1 240 . 1 . 1 22 22 TYR HA H 1 5.862 0.02 . . . . . . A 22 TYR HA . 30777 1 241 . 1 . 1 22 22 TYR HB2 H 1 2.786 0.02 . . . . . . A 22 TYR HB2 . 30777 1 242 . 1 . 1 22 22 TYR HB3 H 1 2.448 0.02 . . . . . . A 22 TYR HB3 . 30777 1 243 . 1 . 1 22 22 TYR HD1 H 1 6.743 0.02 . . . . . . A 22 TYR HD1 . 30777 1 244 . 1 . 1 22 22 TYR HE1 H 1 6.763 0.02 . . . . . . A 22 TYR HE1 . 30777 1 245 . 1 . 1 22 22 TYR C C 13 173.277 0.1 . . . . . . A 22 TYR C . 30777 1 246 . 1 . 1 22 22 TYR CA C 13 56.804 0.1 . . . . . . A 22 TYR CA . 30777 1 247 . 1 . 1 22 22 TYR CB C 13 43.696 0.1 . . . . . . A 22 TYR CB . 30777 1 248 . 1 . 1 22 22 TYR CD1 C 13 132.616 0.1 . . . . . . A 22 TYR CD1 . 30777 1 249 . 1 . 1 22 22 TYR CE1 C 13 118.716 0.1 . . . . . . A 22 TYR CE1 . 30777 1 250 . 1 . 1 22 22 TYR N N 15 116.962 0.1 . . . . . . A 22 TYR N . 30777 1 251 . 1 . 1 23 23 THR H H 1 8.621 0.02 . . . . . . A 23 THR H . 30777 1 252 . 1 . 1 23 23 THR HA H 1 4.358 0.02 . . . . . . A 23 THR HA . 30777 1 253 . 1 . 1 23 23 THR HB H 1 4.029 0.02 . . . . . . A 23 THR HB . 30777 1 254 . 1 . 1 23 23 THR HG21 H 1 1.119 0.02 . . . . . . A 23 THR HG21 . 30777 1 255 . 1 . 1 23 23 THR HG22 H 1 1.119 0.02 . . . . . . A 23 THR HG22 . 30777 1 256 . 1 . 1 23 23 THR HG23 H 1 1.119 0.02 . . . . . . A 23 THR HG23 . 30777 1 257 . 1 . 1 23 23 THR C C 13 172.525 0.1 . . . . . . A 23 THR C . 30777 1 258 . 1 . 1 23 23 THR CA C 13 60.606 0.1 . . . . . . A 23 THR CA . 30777 1 259 . 1 . 1 23 23 THR CB C 13 72.051 0.1 . . . . . . A 23 THR CB . 30777 1 260 . 1 . 1 23 23 THR CG2 C 13 21.320 0.1 . . . . . . A 23 THR CG2 . 30777 1 261 . 1 . 1 23 23 THR N N 15 113.801 0.1 . . . . . . A 23 THR N . 30777 1 262 . 1 . 1 24 24 ILE H H 1 8.606 0.02 . . . . . . A 24 ILE H . 30777 1 263 . 1 . 1 24 24 ILE HA H 1 4.422 0.02 . . . . . . A 24 ILE HA . 30777 1 264 . 1 . 1 24 24 ILE HB H 1 1.790 0.02 . . . . . . A 24 ILE HB . 30777 1 265 . 1 . 1 24 24 ILE HG12 H 1 1.691 0.02 . . . . . . A 24 ILE HG12 . 30777 1 266 . 1 . 1 24 24 ILE HG13 H 1 1.020 0.02 . . . . . . A 24 ILE HG13 . 30777 1 267 . 1 . 1 24 24 ILE HG21 H 1 0.796 0.02 . . . . . . A 24 ILE HG21 . 30777 1 268 . 1 . 1 24 24 ILE HG22 H 1 0.796 0.02 . . . . . . A 24 ILE HG22 . 30777 1 269 . 1 . 1 24 24 ILE HG23 H 1 0.796 0.02 . . . . . . A 24 ILE HG23 . 30777 1 270 . 1 . 1 24 24 ILE HD11 H 1 0.961 0.02 . . . . . . A 24 ILE HD11 . 30777 1 271 . 1 . 1 24 24 ILE HD12 H 1 0.961 0.02 . . . . . . A 24 ILE HD12 . 30777 1 272 . 1 . 1 24 24 ILE HD13 H 1 0.961 0.02 . . . . . . A 24 ILE HD13 . 30777 1 273 . 1 . 1 24 24 ILE C C 13 175.920 0.1 . . . . . . A 24 ILE C . 30777 1 274 . 1 . 1 24 24 ILE CA C 13 61.972 0.1 . . . . . . A 24 ILE CA . 30777 1 275 . 1 . 1 24 24 ILE CB C 13 40.200 0.1 . . . . . . A 24 ILE CB . 30777 1 276 . 1 . 1 24 24 ILE CG1 C 13 28.278 0.1 . . . . . . A 24 ILE CG1 . 30777 1 277 . 1 . 1 24 24 ILE CG2 C 13 17.277 0.1 . . . . . . A 24 ILE CG2 . 30777 1 278 . 1 . 1 24 24 ILE CD1 C 13 13.569 0.1 . . . . . . A 24 ILE CD1 . 30777 1 279 . 1 . 1 24 24 ILE N N 15 122.675 0.1 . . . . . . A 24 ILE N . 30777 1 280 . 1 . 1 25 25 GLN H H 1 9.129 0.02 . . . . . . A 25 GLN H . 30777 1 281 . 1 . 1 25 25 GLN HA H 1 4.648 0.02 . . . . . . A 25 GLN HA . 30777 1 282 . 1 . 1 25 25 GLN HB2 H 1 2.057 0.02 . . . . . . A 25 GLN HB2 . 30777 1 283 . 1 . 1 25 25 GLN HG3 H 1 2.331 0.02 . . . . . . A 25 GLN HG3 . 30777 1 284 . 1 . 1 25 25 GLN HE21 H 1 8.109 0.02 . . . . . . A 25 GLN HE21 . 30777 1 285 . 1 . 1 25 25 GLN HE22 H 1 7.301 0.02 . . . . . . A 25 GLN HE22 . 30777 1 286 . 1 . 1 25 25 GLN C C 13 174.360 0.1 . . . . . . A 25 GLN C . 30777 1 287 . 1 . 1 25 25 GLN CA C 13 54.932 0.1 . . . . . . A 25 GLN CA . 30777 1 288 . 1 . 1 25 25 GLN CB C 13 31.169 0.1 . . . . . . A 25 GLN CB . 30777 1 289 . 1 . 1 25 25 GLN CG C 13 35.665 0.1 . . . . . . A 25 GLN CG . 30777 1 290 . 1 . 1 25 25 GLN N N 15 129.795 0.1 . . . . . . A 25 GLN N . 30777 1 291 . 1 . 1 25 25 GLN NE2 N 15 114.247 0.1 . . . . . . A 25 GLN NE2 . 30777 1 292 . 1 . 1 26 26 SER H H 1 8.859 0.02 . . . . . . A 26 SER H . 30777 1 293 . 1 . 1 26 26 SER HA H 1 4.624 0.02 . . . . . . A 26 SER HA . 30777 1 294 . 1 . 1 26 26 SER HB2 H 1 4.136 0.02 . . . . . . A 26 SER HB2 . 30777 1 295 . 1 . 1 26 26 SER HB3 H 1 3.894 0.02 . . . . . . A 26 SER HB3 . 30777 1 296 . 1 . 1 26 26 SER C C 13 174.268 0.1 . . . . . . A 26 SER C . 30777 1 297 . 1 . 1 26 26 SER CA C 13 57.169 0.1 . . . . . . A 26 SER CA . 30777 1 298 . 1 . 1 26 26 SER CB C 13 64.671 0.1 . . . . . . A 26 SER CB . 30777 1 299 . 1 . 1 26 26 SER N N 15 123.128 0.1 . . . . . . A 26 SER N . 30777 1 300 . 1 . 1 27 27 ASN H H 1 8.533 0.02 . . . . . . A 27 ASN H . 30777 1 301 . 1 . 1 27 27 ASN HA H 1 4.827 0.02 . . . . . . A 27 ASN HA . 30777 1 302 . 1 . 1 27 27 ASN HB2 H 1 2.946 0.02 . . . . . . A 27 ASN HB2 . 30777 1 303 . 1 . 1 27 27 ASN HB3 H 1 2.510 0.02 . . . . . . A 27 ASN HB3 . 30777 1 304 . 1 . 1 27 27 ASN HD21 H 1 7.618 0.02 . . . . . . A 27 ASN HD21 . 30777 1 305 . 1 . 1 27 27 ASN HD22 H 1 6.809 0.02 . . . . . . A 27 ASN HD22 . 30777 1 306 . 1 . 1 27 27 ASN C C 13 175.938 0.1 . . . . . . A 27 ASN C . 30777 1 307 . 1 . 1 27 27 ASN CA C 13 53.472 0.1 . . . . . . A 27 ASN CA . 30777 1 308 . 1 . 1 27 27 ASN CB C 13 38.452 0.1 . . . . . . A 27 ASN CB . 30777 1 309 . 1 . 1 27 27 ASN N N 15 119.573 0.1 . . . . . . A 27 ASN N . 30777 1 310 . 1 . 1 27 27 ASN ND2 N 15 111.678 0.1 . . . . . . A 27 ASN ND2 . 30777 1 311 . 1 . 1 28 28 GLU H H 1 8.386 0.02 . . . . . . A 28 GLU H . 30777 1 312 . 1 . 1 28 28 GLU HA H 1 4.101 0.02 . . . . . . A 28 GLU HA . 30777 1 313 . 1 . 1 28 28 GLU HB3 H 1 1.974 0.02 . . . . . . A 28 GLU HB3 . 30777 1 314 . 1 . 1 28 28 GLU HG3 H 1 2.245 0.02 . . . . . . A 28 GLU HG3 . 30777 1 315 . 1 . 1 28 28 GLU C C 13 177.186 0.1 . . . . . . A 28 GLU C . 30777 1 316 . 1 . 1 28 28 GLU CA C 13 58.985 0.1 . . . . . . A 28 GLU CA . 30777 1 317 . 1 . 1 28 28 GLU CB C 13 29.810 0.1 . . . . . . A 28 GLU CB . 30777 1 318 . 1 . 1 28 28 GLU CG C 13 36.706 0.1 . . . . . . A 28 GLU CG . 30777 1 319 . 1 . 1 28 28 GLU N N 15 119.899 0.1 . . . . . . A 28 GLU N . 30777 1 320 . 1 . 1 29 29 ALA H H 1 8.014 0.02 . . . . . . A 29 ALA H . 30777 1 321 . 1 . 1 29 29 ALA HA H 1 4.362 0.02 . . . . . . A 29 ALA HA . 30777 1 322 . 1 . 1 29 29 ALA HB1 H 1 1.375 0.02 . . . . . . A 29 ALA HB1 . 30777 1 323 . 1 . 1 29 29 ALA HB2 H 1 1.375 0.02 . . . . . . A 29 ALA HB2 . 30777 1 324 . 1 . 1 29 29 ALA HB3 H 1 1.375 0.02 . . . . . . A 29 ALA HB3 . 30777 1 325 . 1 . 1 29 29 ALA C C 13 177.792 0.1 . . . . . . A 29 ALA C . 30777 1 326 . 1 . 1 29 29 ALA CA C 13 52.969 0.1 . . . . . . A 29 ALA CA . 30777 1 327 . 1 . 1 29 29 ALA CB C 13 20.390 0.1 . . . . . . A 29 ALA CB . 30777 1 328 . 1 . 1 29 29 ALA N N 15 120.055 0.1 . . . . . . A 29 ALA N . 30777 1 329 . 1 . 1 30 30 CYS H H 1 7.478 0.02 . . . . . . A 30 CYS H . 30777 1 330 . 1 . 1 30 30 CYS HA H 1 4.981 0.02 . . . . . . A 30 CYS HA . 30777 1 331 . 1 . 1 30 30 CYS HB2 H 1 3.434 0.02 . . . . . . A 30 CYS HB2 . 30777 1 332 . 1 . 1 30 30 CYS HB3 H 1 2.803 0.02 . . . . . . A 30 CYS HB3 . 30777 1 333 . 1 . 1 30 30 CYS C C 13 174.305 0.1 . . . . . . A 30 CYS C . 30777 1 334 . 1 . 1 30 30 CYS CA C 13 52.743 0.1 . . . . . . A 30 CYS CA . 30777 1 335 . 1 . 1 30 30 CYS CB C 13 42.142 0.1 . . . . . . A 30 CYS CB . 30777 1 336 . 1 . 1 30 30 CYS N N 15 114.946 0.1 . . . . . . A 30 CYS N . 30777 1 337 . 1 . 1 31 31 ASN H H 1 8.364 0.02 . . . . . . A 31 ASN H . 30777 1 338 . 1 . 1 31 31 ASN HA H 1 4.422 0.02 . . . . . . A 31 ASN HA . 30777 1 339 . 1 . 1 31 31 ASN HB3 H 1 2.803 0.02 . . . . . . A 31 ASN HB3 . 30777 1 340 . 1 . 1 31 31 ASN HD21 H 1 6.904 0.02 . . . . . . A 31 ASN HD21 . 30777 1 341 . 1 . 1 31 31 ASN HD22 H 1 7.586 0.02 . . . . . . A 31 ASN HD22 . 30777 1 342 . 1 . 1 31 31 ASN C C 13 175.259 0.1 . . . . . . A 31 ASN C . 30777 1 343 . 1 . 1 31 31 ASN CA C 13 56.231 0.1 . . . . . . A 31 ASN CA . 30777 1 344 . 1 . 1 31 31 ASN CB C 13 39.035 0.1 . . . . . . A 31 ASN CB . 30777 1 345 . 1 . 1 31 31 ASN N N 15 117.691 0.1 . . . . . . A 31 ASN N . 30777 1 346 . 1 . 1 31 31 ASN ND2 N 15 112.706 0.1 . . . . . . A 31 ASN ND2 . 30777 1 347 . 1 . 1 32 32 ILE H H 1 7.449 0.02 . . . . . . A 32 ILE H . 30777 1 348 . 1 . 1 32 32 ILE HA H 1 4.617 0.02 . . . . . . A 32 ILE HA . 30777 1 349 . 1 . 1 32 32 ILE HB H 1 1.887 0.02 . . . . . . A 32 ILE HB . 30777 1 350 . 1 . 1 32 32 ILE HG12 H 1 0.958 0.02 . . . . . . A 32 ILE HG12 . 30777 1 351 . 1 . 1 32 32 ILE HG13 H 1 0.958 0.02 . . . . . . A 32 ILE HG13 . 30777 1 352 . 1 . 1 32 32 ILE HG21 H 1 0.719 0.02 . . . . . . A 32 ILE HG21 . 30777 1 353 . 1 . 1 32 32 ILE HG22 H 1 0.719 0.02 . . . . . . A 32 ILE HG22 . 30777 1 354 . 1 . 1 32 32 ILE HG23 H 1 0.719 0.02 . . . . . . A 32 ILE HG23 . 30777 1 355 . 1 . 1 32 32 ILE HD11 H 1 0.238 0.02 . . . . . . A 32 ILE HD11 . 30777 1 356 . 1 . 1 32 32 ILE HD12 H 1 0.238 0.02 . . . . . . A 32 ILE HD12 . 30777 1 357 . 1 . 1 32 32 ILE HD13 H 1 0.238 0.02 . . . . . . A 32 ILE HD13 . 30777 1 358 . 1 . 1 32 32 ILE C C 13 175.259 0.1 . . . . . . A 32 ILE C . 30777 1 359 . 1 . 1 32 32 ILE CA C 13 59.198 0.1 . . . . . . A 32 ILE CA . 30777 1 360 . 1 . 1 32 32 ILE CB C 13 41.365 0.1 . . . . . . A 32 ILE CB . 30777 1 361 . 1 . 1 32 32 ILE CG1 C 13 25.716 0.1 . . . . . . A 32 ILE CG1 . 30777 1 362 . 1 . 1 32 32 ILE CG2 C 13 17.271 0.1 . . . . . . A 32 ILE CG2 . 30777 1 363 . 1 . 1 32 32 ILE CD1 C 13 13.070 0.1 . . . . . . A 32 ILE CD1 . 30777 1 364 . 1 . 1 32 32 ILE N N 15 111.491 0.1 . . . . . . A 32 ILE N . 30777 1 365 . 1 . 1 33 33 LYS H H 1 8.694 0.02 . . . . . . A 33 LYS H . 30777 1 366 . 1 . 1 33 33 LYS HA H 1 4.711 0.02 . . . . . . A 33 LYS HA . 30777 1 367 . 1 . 1 33 33 LYS HB3 H 1 1.776 0.02 . . . . . . A 33 LYS HB3 . 30777 1 368 . 1 . 1 33 33 LYS HG2 H 1 1.579 0.02 . . . . . . A 33 LYS HG2 . 30777 1 369 . 1 . 1 33 33 LYS HG3 H 1 1.258 0.02 . . . . . . A 33 LYS HG3 . 30777 1 370 . 1 . 1 33 33 LYS HD3 H 1 1.578 0.02 . . . . . . A 33 LYS HD3 . 30777 1 371 . 1 . 1 33 33 LYS HE3 H 1 2.812 0.02 . . . . . . A 33 LYS HE3 . 30777 1 372 . 1 . 1 33 33 LYS C C 13 176.214 0.1 . . . . . . A 33 LYS C . 30777 1 373 . 1 . 1 33 33 LYS CA C 13 55.401 0.1 . . . . . . A 33 LYS CA . 30777 1 374 . 1 . 1 33 33 LYS CB C 13 33.985 0.1 . . . . . . A 33 LYS CB . 30777 1 375 . 1 . 1 33 33 LYS CG C 13 26.013 0.1 . . . . . . A 33 LYS CG . 30777 1 376 . 1 . 1 33 33 LYS CD C 13 29.880 0.1 . . . . . . A 33 LYS CD . 30777 1 377 . 1 . 1 33 33 LYS CE C 13 42.259 0.1 . . . . . . A 33 LYS CE . 30777 1 378 . 1 . 1 33 33 LYS N N 15 123.961 0.1 . . . . . . A 33 LYS N . 30777 1 379 . 1 . 1 34 34 ALA H H 1 9.020 0.02 . . . . . . A 34 ALA H . 30777 1 380 . 1 . 1 34 34 ALA HA H 1 4.827 0.02 . . . . . . A 34 ALA HA . 30777 1 381 . 1 . 1 34 34 ALA HB1 H 1 1.395 0.02 . . . . . . A 34 ALA HB1 . 30777 1 382 . 1 . 1 34 34 ALA HB2 H 1 1.395 0.02 . . . . . . A 34 ALA HB2 . 30777 1 383 . 1 . 1 34 34 ALA HB3 H 1 1.395 0.02 . . . . . . A 34 ALA HB3 . 30777 1 384 . 1 . 1 34 34 ALA C C 13 174.048 0.1 . . . . . . A 34 ALA C . 30777 1 385 . 1 . 1 34 34 ALA CA C 13 52.030 0.1 . . . . . . A 34 ALA CA . 30777 1 386 . 1 . 1 34 34 ALA CB C 13 23.789 0.1 . . . . . . A 34 ALA CB . 30777 1 387 . 1 . 1 34 34 ALA N N 15 123.580 0.1 . . . . . . A 34 ALA N . 30777 1 388 . 1 . 1 35 35 ILE H H 1 8.678 0.02 . . . . . . A 35 ILE H . 30777 1 389 . 1 . 1 35 35 ILE HA H 1 4.433 0.02 . . . . . . A 35 ILE HA . 30777 1 390 . 1 . 1 35 35 ILE HB H 1 1.304 0.02 . . . . . . A 35 ILE HB . 30777 1 391 . 1 . 1 35 35 ILE HG12 H 1 1.044 0.02 . . . . . . A 35 ILE HG12 . 30777 1 392 . 1 . 1 35 35 ILE HG13 H 1 1.044 0.02 . . . . . . A 35 ILE HG13 . 30777 1 393 . 1 . 1 35 35 ILE HG21 H 1 -0.177 0.02 . . . . . . A 35 ILE HG21 . 30777 1 394 . 1 . 1 35 35 ILE HG22 H 1 -0.177 0.02 . . . . . . A 35 ILE HG22 . 30777 1 395 . 1 . 1 35 35 ILE HG23 H 1 -0.177 0.02 . . . . . . A 35 ILE HG23 . 30777 1 396 . 1 . 1 35 35 ILE HD11 H 1 0.591 0.02 . . . . . . A 35 ILE HD11 . 30777 1 397 . 1 . 1 35 35 ILE HD12 H 1 0.591 0.02 . . . . . . A 35 ILE HD12 . 30777 1 398 . 1 . 1 35 35 ILE HD13 H 1 0.591 0.02 . . . . . . A 35 ILE HD13 . 30777 1 399 . 1 . 1 35 35 ILE C C 13 174.488 0.1 . . . . . . A 35 ILE C . 30777 1 400 . 1 . 1 35 35 ILE CA C 13 58.174 0.1 . . . . . . A 35 ILE CA . 30777 1 401 . 1 . 1 35 35 ILE CB C 13 36.801 0.1 . . . . . . A 35 ILE CB . 30777 1 402 . 1 . 1 35 35 ILE CG1 C 13 26.988 0.1 . . . . . . A 35 ILE CG1 . 30777 1 403 . 1 . 1 35 35 ILE CG2 C 13 17.155 0.1 . . . . . . A 35 ILE CG2 . 30777 1 404 . 1 . 1 35 35 ILE CD1 C 13 10.158 0.1 . . . . . . A 35 ILE CD1 . 30777 1 405 . 1 . 1 35 35 ILE N N 15 121.534 0.1 . . . . . . A 35 ILE N . 30777 1 406 . 1 . 1 36 36 ILE H H 1 8.859 0.02 . . . . . . A 36 ILE H . 30777 1 407 . 1 . 1 36 36 ILE HA H 1 4.910 0.02 . . . . . . A 36 ILE HA . 30777 1 408 . 1 . 1 36 36 ILE HB H 1 1.883 0.02 . . . . . . A 36 ILE HB . 30777 1 409 . 1 . 1 36 36 ILE HG12 H 1 1.104 0.02 . . . . . . A 36 ILE HG12 . 30777 1 410 . 1 . 1 36 36 ILE HG13 H 1 1.397 0.02 . . . . . . A 36 ILE HG13 . 30777 1 411 . 1 . 1 36 36 ILE HG21 H 1 0.700 0.02 . . . . . . A 36 ILE HG21 . 30777 1 412 . 1 . 1 36 36 ILE HG22 H 1 0.700 0.02 . . . . . . A 36 ILE HG22 . 30777 1 413 . 1 . 1 36 36 ILE HG23 H 1 0.700 0.02 . . . . . . A 36 ILE HG23 . 30777 1 414 . 1 . 1 36 36 ILE HD11 H 1 0.832 0.02 . . . . . . A 36 ILE HD11 . 30777 1 415 . 1 . 1 36 36 ILE HD12 H 1 0.832 0.02 . . . . . . A 36 ILE HD12 . 30777 1 416 . 1 . 1 36 36 ILE HD13 H 1 0.832 0.02 . . . . . . A 36 ILE HD13 . 30777 1 417 . 1 . 1 36 36 ILE C C 13 178.288 0.1 . . . . . . A 36 ILE C . 30777 1 418 . 1 . 1 36 36 ILE CA C 13 59.710 0.1 . . . . . . A 36 ILE CA . 30777 1 419 . 1 . 1 36 36 ILE CB C 13 37.675 0.1 . . . . . . A 36 ILE CB . 30777 1 420 . 1 . 1 36 36 ILE CG1 C 13 28.278 0.1 . . . . . . A 36 ILE CG1 . 30777 1 421 . 1 . 1 36 36 ILE CG2 C 13 18.196 0.1 . . . . . . A 36 ILE CG2 . 30777 1 422 . 1 . 1 36 36 ILE CD1 C 13 14.041 0.1 . . . . . . A 36 ILE CD1 . 30777 1 423 . 1 . 1 36 36 ILE N N 15 126.369 0.1 . . . . . . A 36 ILE N . 30777 1 424 . 1 . 1 37 37 PHE H H 1 9.535 0.02 . . . . . . A 37 PHE H . 30777 1 425 . 1 . 1 37 37 PHE HA H 1 5.446 0.02 . . . . . . A 37 PHE HA . 30777 1 426 . 1 . 1 37 37 PHE HB2 H 1 2.998 0.02 . . . . . . A 37 PHE HB2 . 30777 1 427 . 1 . 1 37 37 PHE HB3 H 1 2.828 0.02 . . . . . . A 37 PHE HB3 . 30777 1 428 . 1 . 1 37 37 PHE HD1 H 1 7.226 0.02 . . . . . . A 37 PHE HD1 . 30777 1 429 . 1 . 1 37 37 PHE HE1 H 1 6.713 0.02 . . . . . . A 37 PHE HE1 . 30777 1 430 . 1 . 1 37 37 PHE HZ H 1 7.050 0.02 . . . . . . A 37 PHE HZ . 30777 1 431 . 1 . 1 37 37 PHE C C 13 175.975 0.1 . . . . . . A 37 PHE C . 30777 1 432 . 1 . 1 37 37 PHE CA C 13 58.002 0.1 . . . . . . A 37 PHE CA . 30777 1 433 . 1 . 1 37 37 PHE CB C 13 41.851 0.1 . . . . . . A 37 PHE CB . 30777 1 434 . 1 . 1 37 37 PHE CD1 C 13 131.897 0.1 . . . . . . A 37 PHE CD1 . 30777 1 435 . 1 . 1 37 37 PHE CE1 C 13 131.036 0.1 . . . . . . A 37 PHE CE1 . 30777 1 436 . 1 . 1 37 37 PHE CZ C 13 129.963 0.1 . . . . . . A 37 PHE CZ . 30777 1 437 . 1 . 1 37 37 PHE N N 15 128.683 0.1 . . . . . . A 37 PHE N . 30777 1 438 . 1 . 1 38 38 THR H H 1 8.914 0.02 . . . . . . A 38 THR H . 30777 1 439 . 1 . 1 38 38 THR HA H 1 5.414 0.02 . . . . . . A 38 THR HA . 30777 1 440 . 1 . 1 38 38 THR HB H 1 4.075 0.02 . . . . . . A 38 THR HB . 30777 1 441 . 1 . 1 38 38 THR HG21 H 1 1.248 0.02 . . . . . . A 38 THR HG21 . 30777 1 442 . 1 . 1 38 38 THR HG22 H 1 1.248 0.02 . . . . . . A 38 THR HG22 . 30777 1 443 . 1 . 1 38 38 THR HG23 H 1 1.248 0.02 . . . . . . A 38 THR HG23 . 30777 1 444 . 1 . 1 38 38 THR C C 13 176.085 0.1 . . . . . . A 38 THR C . 30777 1 445 . 1 . 1 38 38 THR CA C 13 62.185 0.1 . . . . . . A 38 THR CA . 30777 1 446 . 1 . 1 38 38 THR CB C 13 69.817 0.1 . . . . . . A 38 THR CB . 30777 1 447 . 1 . 1 38 38 THR CG2 C 13 21.435 0.1 . . . . . . A 38 THR CG2 . 30777 1 448 . 1 . 1 38 38 THR N N 15 118.259 0.1 . . . . . . A 38 THR N . 30777 1 449 . 1 . 1 39 39 THR H H 1 9.624 0.02 . . . . . . A 39 THR H . 30777 1 450 . 1 . 1 39 39 THR HA H 1 5.093 0.02 . . . . . . A 39 THR HA . 30777 1 451 . 1 . 1 39 39 THR HB H 1 5.023 0.02 . . . . . . A 39 THR HB . 30777 1 452 . 1 . 1 39 39 THR HG21 H 1 1.224 0.02 . . . . . . A 39 THR HG21 . 30777 1 453 . 1 . 1 39 39 THR HG22 H 1 1.224 0.02 . . . . . . A 39 THR HG22 . 30777 1 454 . 1 . 1 39 39 THR HG23 H 1 1.224 0.02 . . . . . . A 39 THR HG23 . 30777 1 455 . 1 . 1 39 39 THR C C 13 177.040 0.1 . . . . . . A 39 THR C . 30777 1 456 . 1 . 1 39 39 THR CA C 13 61.076 0.1 . . . . . . A 39 THR CA . 30777 1 457 . 1 . 1 39 39 THR CB C 13 71.635 0.1 . . . . . . A 39 THR CB . 30777 1 458 . 1 . 1 39 39 THR CG2 C 13 22.245 0.1 . . . . . . A 39 THR CG2 . 30777 1 459 . 1 . 1 39 39 THR N N 15 118.835 0.1 . . . . . . A 39 THR N . 30777 1 460 . 1 . 1 40 40 LYS H H 1 8.649 0.02 . . . . . . A 40 LYS H . 30777 1 461 . 1 . 1 40 40 LYS HA H 1 3.953 0.02 . . . . . . A 40 LYS HA . 30777 1 462 . 1 . 1 40 40 LYS HB2 H 1 2.022 0.02 . . . . . . A 40 LYS HB2 . 30777 1 463 . 1 . 1 40 40 LYS HB3 H 1 1.813 0.02 . . . . . . A 40 LYS HB3 . 30777 1 464 . 1 . 1 40 40 LYS HG3 H 1 1.299 0.02 . . . . . . A 40 LYS HG3 . 30777 1 465 . 1 . 1 40 40 LYS HD2 H 1 1.709 0.02 . . . . . . A 40 LYS HD2 . 30777 1 466 . 1 . 1 40 40 LYS HE2 H 1 2.951 0.02 . . . . . . A 40 LYS HE2 . 30777 1 467 . 1 . 1 40 40 LYS HE3 H 1 2.837 0.02 . . . . . . A 40 LYS HE3 . 30777 1 468 . 1 . 1 40 40 LYS C C 13 177.640 0.1 . . . . . . A 40 LYS C . 30777 1 469 . 1 . 1 40 40 LYS CA C 13 60.310 0.1 . . . . . . A 40 LYS CA . 30777 1 470 . 1 . 1 40 40 LYS CB C 13 32.484 0.1 . . . . . . A 40 LYS CB . 30777 1 471 . 1 . 1 40 40 LYS CG C 13 27.307 0.1 . . . . . . A 40 LYS CG . 30777 1 472 . 1 . 1 40 40 LYS CD C 13 29.572 0.1 . . . . . . A 40 LYS CD . 30777 1 473 . 1 . 1 40 40 LYS CE C 13 42.515 0.1 . . . . . . A 40 LYS CE . 30777 1 474 . 1 . 1 40 40 LYS N N 15 120.773 0.1 . . . . . . A 40 LYS N . 30777 1 475 . 1 . 1 41 41 LYS HA H 1 4.422 0.02 . . . . . . A 41 LYS HA . 30777 1 476 . 1 . 1 41 41 LYS HB2 H 1 1.708 0.02 . . . . . . A 41 LYS HB2 . 30777 1 477 . 1 . 1 41 41 LYS HB3 H 1 2.053 0.02 . . . . . . A 41 LYS HB3 . 30777 1 478 . 1 . 1 41 41 LYS HG2 H 1 1.559 0.02 . . . . . . A 41 LYS HG2 . 30777 1 479 . 1 . 1 41 41 LYS HG3 H 1 1.413 0.02 . . . . . . A 41 LYS HG3 . 30777 1 480 . 1 . 1 41 41 LYS HD3 H 1 1.697 0.02 . . . . . . A 41 LYS HD3 . 30777 1 481 . 1 . 1 41 41 LYS HE3 H 1 2.973 0.02 . . . . . . A 41 LYS HE3 . 30777 1 482 . 1 . 1 41 41 LYS C C 13 176.929 0.1 . . . . . . A 41 LYS C . 30777 1 483 . 1 . 1 41 41 LYS CA C 13 56.388 0.1 . . . . . . A 41 LYS CA . 30777 1 484 . 1 . 1 41 41 LYS CB C 13 32.626 0.1 . . . . . . A 41 LYS CB . 30777 1 485 . 1 . 1 41 41 LYS CG C 13 25.690 0.1 . . . . . . A 41 LYS CG . 30777 1 486 . 1 . 1 41 41 LYS CD C 13 29.533 0.1 . . . . . . A 41 LYS CD . 30777 1 487 . 1 . 1 41 41 LYS CE C 13 42.490 0.1 . . . . . . A 41 LYS CE . 30777 1 488 . 1 . 1 42 42 GLY H H 1 8.017 0.02 . . . . . . A 42 GLY H . 30777 1 489 . 1 . 1 42 42 GLY HA2 H 1 4.231 0.02 . . . . . . A 42 GLY HA2 . 30777 1 490 . 1 . 1 42 42 GLY HA3 H 1 3.548 0.02 . . . . . . A 42 GLY HA3 . 30777 1 491 . 1 . 1 42 42 GLY C C 13 174.617 0.1 . . . . . . A 42 GLY C . 30777 1 492 . 1 . 1 42 42 GLY CA C 13 45.801 0.1 . . . . . . A 42 GLY CA . 30777 1 493 . 1 . 1 42 42 GLY N N 15 108.133 0.1 . . . . . . A 42 GLY N . 30777 1 494 . 1 . 1 43 43 ARG H H 1 7.519 0.02 . . . . . . A 43 ARG H . 30777 1 495 . 1 . 1 43 43 ARG HA H 1 4.422 0.02 . . . . . . A 43 ARG HA . 30777 1 496 . 1 . 1 43 43 ARG HB3 H 1 1.815 0.02 . . . . . . A 43 ARG HB3 . 30777 1 497 . 1 . 1 43 43 ARG HG3 H 1 1.528 0.02 . . . . . . A 43 ARG HG3 . 30777 1 498 . 1 . 1 43 43 ARG HD3 H 1 3.171 0.02 . . . . . . A 43 ARG HD3 . 30777 1 499 . 1 . 1 43 43 ARG C C 13 175.406 0.1 . . . . . . A 43 ARG C . 30777 1 500 . 1 . 1 43 43 ARG CA C 13 55.913 0.1 . . . . . . A 43 ARG CA . 30777 1 501 . 1 . 1 43 43 ARG CB C 13 31.460 0.1 . . . . . . A 43 ARG CB . 30777 1 502 . 1 . 1 43 43 ARG CG C 13 27.914 0.1 . . . . . . A 43 ARG CG . 30777 1 503 . 1 . 1 43 43 ARG CD C 13 43.647 0.1 . . . . . . A 43 ARG CD . 30777 1 504 . 1 . 1 43 43 ARG N N 15 120.566 0.1 . . . . . . A 43 ARG N . 30777 1 505 . 1 . 1 44 44 LYS H H 1 8.553 0.02 . . . . . . A 44 LYS H . 30777 1 506 . 1 . 1 44 44 LYS HA H 1 5.423 0.02 . . . . . . A 44 LYS HA . 30777 1 507 . 1 . 1 44 44 LYS HB2 H 1 1.476 0.02 . . . . . . A 44 LYS HB2 . 30777 1 508 . 1 . 1 44 44 LYS HB3 H 1 1.802 0.02 . . . . . . A 44 LYS HB3 . 30777 1 509 . 1 . 1 44 44 LYS HG2 H 1 1.471 0.02 . . . . . . A 44 LYS HG2 . 30777 1 510 . 1 . 1 44 44 LYS HG3 H 1 1.374 0.02 . . . . . . A 44 LYS HG3 . 30777 1 511 . 1 . 1 44 44 LYS HD2 H 1 1.632 0.02 . . . . . . A 44 LYS HD2 . 30777 1 512 . 1 . 1 44 44 LYS HD3 H 1 1.539 0.02 . . . . . . A 44 LYS HD3 . 30777 1 513 . 1 . 1 44 44 LYS HE3 H 1 2.923 0.02 . . . . . . A 44 LYS HE3 . 30777 1 514 . 1 . 1 44 44 LYS C C 13 176.691 0.1 . . . . . . A 44 LYS C . 30777 1 515 . 1 . 1 44 44 LYS CA C 13 55.273 0.1 . . . . . . A 44 LYS CA . 30777 1 516 . 1 . 1 44 44 LYS CB C 13 33.888 0.1 . . . . . . A 44 LYS CB . 30777 1 517 . 1 . 1 44 44 LYS CG C 13 25.366 0.1 . . . . . . A 44 LYS CG . 30777 1 518 . 1 . 1 44 44 LYS CD C 13 29.572 0.1 . . . . . . A 44 LYS CD . 30777 1 519 . 1 . 1 44 44 LYS CE C 13 42.606 0.1 . . . . . . A 44 LYS CE . 30777 1 520 . 1 . 1 44 44 LYS N N 15 121.987 0.1 . . . . . . A 44 LYS N . 30777 1 521 . 1 . 1 45 45 ILE H H 1 9.449 0.02 . . . . . . A 45 ILE H . 30777 1 522 . 1 . 1 45 45 ILE HA H 1 4.526 0.02 . . . . . . A 45 ILE HA . 30777 1 523 . 1 . 1 45 45 ILE HB H 1 2.025 0.02 . . . . . . A 45 ILE HB . 30777 1 524 . 1 . 1 45 45 ILE HG12 H 1 1.412 0.02 . . . . . . A 45 ILE HG12 . 30777 1 525 . 1 . 1 45 45 ILE HG13 H 1 1.468 0.02 . . . . . . A 45 ILE HG13 . 30777 1 526 . 1 . 1 45 45 ILE HG21 H 1 1.197 0.02 . . . . . . A 45 ILE HG21 . 30777 1 527 . 1 . 1 45 45 ILE HG22 H 1 1.197 0.02 . . . . . . A 45 ILE HG22 . 30777 1 528 . 1 . 1 45 45 ILE HG23 H 1 1.197 0.02 . . . . . . A 45 ILE HG23 . 30777 1 529 . 1 . 1 45 45 ILE HD11 H 1 0.876 0.02 . . . . . . A 45 ILE HD11 . 30777 1 530 . 1 . 1 45 45 ILE HD12 H 1 0.876 0.02 . . . . . . A 45 ILE HD12 . 30777 1 531 . 1 . 1 45 45 ILE HD13 H 1 0.876 0.02 . . . . . . A 45 ILE HD13 . 30777 1 532 . 1 . 1 45 45 ILE C C 13 174.599 0.1 . . . . . . A 45 ILE C . 30777 1 533 . 1 . 1 45 45 ILE CA C 13 59.284 0.1 . . . . . . A 45 ILE CA . 30777 1 534 . 1 . 1 45 45 ILE CB C 13 41.220 0.1 . . . . . . A 45 ILE CB . 30777 1 535 . 1 . 1 45 45 ILE CG1 C 13 27.631 0.1 . . . . . . A 45 ILE CG1 . 30777 1 536 . 1 . 1 45 45 ILE CG2 C 13 18.247 0.1 . . . . . . A 45 ILE CG2 . 30777 1 537 . 1 . 1 45 45 ILE CD1 C 13 12.065 0.1 . . . . . . A 45 ILE CD1 . 30777 1 538 . 1 . 1 45 45 ILE N N 15 125.544 0.1 . . . . . . A 45 ILE N . 30777 1 539 . 1 . 1 46 46 CYS H H 1 9.145 0.02 . . . . . . A 46 CYS H . 30777 1 540 . 1 . 1 46 46 CYS HA H 1 4.969 0.02 . . . . . . A 46 CYS HA . 30777 1 541 . 1 . 1 46 46 CYS HB2 H 1 3.184 0.02 . . . . . . A 46 CYS HB2 . 30777 1 542 . 1 . 1 46 46 CYS HB3 H 1 3.470 0.02 . . . . . . A 46 CYS HB3 . 30777 1 543 . 1 . 1 46 46 CYS C C 13 173.589 0.1 . . . . . . A 46 CYS C . 30777 1 544 . 1 . 1 46 46 CYS CA C 13 55.785 0.1 . . . . . . A 46 CYS CA . 30777 1 545 . 1 . 1 46 46 CYS CB C 13 43.501 0.1 . . . . . . A 46 CYS CB . 30777 1 546 . 1 . 1 46 46 CYS N N 15 127.546 0.1 . . . . . . A 46 CYS N . 30777 1 547 . 1 . 1 47 47 ALA H H 1 10.038 0.02 . . . . . . A 47 ALA H . 30777 1 548 . 1 . 1 47 47 ALA HA H 1 5.050 0.02 . . . . . . A 47 ALA HA . 30777 1 549 . 1 . 1 47 47 ALA HB1 H 1 1.387 0.02 . . . . . . A 47 ALA HB1 . 30777 1 550 . 1 . 1 47 47 ALA HB2 H 1 1.387 0.02 . . . . . . A 47 ALA HB2 . 30777 1 551 . 1 . 1 47 47 ALA HB3 H 1 1.387 0.02 . . . . . . A 47 ALA HB3 . 30777 1 552 . 1 . 1 47 47 ALA C C 13 174.672 0.1 . . . . . . A 47 ALA C . 30777 1 553 . 1 . 1 47 47 ALA CA C 13 51.092 0.1 . . . . . . A 47 ALA CA . 30777 1 554 . 1 . 1 47 47 ALA CB C 13 25.148 0.1 . . . . . . A 47 ALA CB . 30777 1 555 . 1 . 1 47 47 ALA N N 15 129.160 0.1 . . . . . . A 47 ALA N . 30777 1 556 . 1 . 1 48 48 ASN H H 1 8.541 0.02 . . . . . . A 48 ASN H . 30777 1 557 . 1 . 1 48 48 ASN HA H 1 3.157 0.02 . . . . . . A 48 ASN HA . 30777 1 558 . 1 . 1 48 48 ASN HB2 H 1 2.697 0.02 . . . . . . A 48 ASN HB2 . 30777 1 559 . 1 . 1 48 48 ASN HB3 H 1 1.809 0.02 . . . . . . A 48 ASN HB3 . 30777 1 560 . 1 . 1 48 48 ASN HD21 H 1 7.549 0.02 . . . . . . A 48 ASN HD21 . 30777 1 561 . 1 . 1 48 48 ASN HD22 H 1 7.261 0.02 . . . . . . A 48 ASN HD22 . 30777 1 562 . 1 . 1 48 48 ASN C C 13 173.919 0.1 . . . . . . A 48 ASN C . 30777 1 563 . 1 . 1 48 48 ASN CA C 13 50.280 0.1 . . . . . . A 48 ASN CA . 30777 1 564 . 1 . 1 48 48 ASN CB C 13 40.250 0.1 . . . . . . A 48 ASN CB . 30777 1 565 . 1 . 1 48 48 ASN N N 15 121.280 0.1 . . . . . . A 48 ASN N . 30777 1 566 . 1 . 1 48 48 ASN ND2 N 15 112.706 0.1 . . . . . . A 48 ASN ND2 . 30777 1 567 . 1 . 1 49 49 PRO HA H 1 3.872 0.02 . . . . . . A 49 PRO HA . 30777 1 568 . 1 . 1 49 49 PRO HB2 H 1 2.053 0.02 . . . . . . A 49 PRO HB2 . 30777 1 569 . 1 . 1 49 49 PRO HB3 H 1 1.758 0.02 . . . . . . A 49 PRO HB3 . 30777 1 570 . 1 . 1 49 49 PRO HG2 H 1 1.737 0.02 . . . . . . A 49 PRO HG2 . 30777 1 571 . 1 . 1 49 49 PRO HG3 H 1 1.543 0.02 . . . . . . A 49 PRO HG3 . 30777 1 572 . 1 . 1 49 49 PRO HD2 H 1 3.981 0.02 . . . . . . A 49 PRO HD2 . 30777 1 573 . 1 . 1 49 49 PRO HD3 H 1 3.585 0.02 . . . . . . A 49 PRO HD3 . 30777 1 574 . 1 . 1 49 49 PRO C C 13 176.195 0.1 . . . . . . A 49 PRO C . 30777 1 575 . 1 . 1 49 49 PRO CA C 13 64.146 0.1 . . . . . . A 49 PRO CA . 30777 1 576 . 1 . 1 49 49 PRO CB C 13 32.528 0.1 . . . . . . A 49 PRO CB . 30777 1 577 . 1 . 1 49 49 PRO CG C 13 26.984 0.1 . . . . . . A 49 PRO CG . 30777 1 578 . 1 . 1 49 49 PRO CD C 13 50.927 0.1 . . . . . . A 49 PRO CD . 30777 1 579 . 1 . 1 50 50 ASN H H 1 7.763 0.02 . . . . . . A 50 ASN H . 30777 1 580 . 1 . 1 50 50 ASN HA H 1 4.380 0.02 . . . . . . A 50 ASN HA . 30777 1 581 . 1 . 1 50 50 ASN HB2 H 1 2.779 0.02 . . . . . . A 50 ASN HB2 . 30777 1 582 . 1 . 1 50 50 ASN HB3 H 1 2.446 0.02 . . . . . . A 50 ASN HB3 . 30777 1 583 . 1 . 1 50 50 ASN HD21 H 1 7.653 0.02 . . . . . . A 50 ASN HD21 . 30777 1 584 . 1 . 1 50 50 ASN HD22 H 1 6.952 0.02 . . . . . . A 50 ASN HD22 . 30777 1 585 . 1 . 1 50 50 ASN C C 13 175.957 0.1 . . . . . . A 50 ASN C . 30777 1 586 . 1 . 1 50 50 ASN CA C 13 53.524 0.1 . . . . . . A 50 ASN CA . 30777 1 587 . 1 . 1 50 50 ASN CB C 13 39.326 0.1 . . . . . . A 50 ASN CB . 30777 1 588 . 1 . 1 50 50 ASN N N 15 111.288 0.1 . . . . . . A 50 ASN N . 30777 1 589 . 1 . 1 50 50 ASN ND2 N 15 114.247 0.1 . . . . . . A 50 ASN ND2 . 30777 1 590 . 1 . 1 51 51 GLU H H 1 7.168 0.02 . . . . . . A 51 GLU H . 30777 1 591 . 1 . 1 51 51 GLU HA H 1 4.255 0.02 . . . . . . A 51 GLU HA . 30777 1 592 . 1 . 1 51 51 GLU HB2 H 1 1.722 0.02 . . . . . . A 51 GLU HB2 . 30777 1 593 . 1 . 1 51 51 GLU HB3 H 1 1.935 0.02 . . . . . . A 51 GLU HB3 . 30777 1 594 . 1 . 1 51 51 GLU HG2 H 1 2.333 0.02 . . . . . . A 51 GLU HG2 . 30777 1 595 . 1 . 1 51 51 GLU HG3 H 1 2.180 0.02 . . . . . . A 51 GLU HG3 . 30777 1 596 . 1 . 1 51 51 GLU C C 13 177.590 0.1 . . . . . . A 51 GLU C . 30777 1 597 . 1 . 1 51 51 GLU CA C 13 56.254 0.1 . . . . . . A 51 GLU CA . 30777 1 598 . 1 . 1 51 51 GLU CB C 13 31.072 0.1 . . . . . . A 51 GLU CB . 30777 1 599 . 1 . 1 51 51 GLU CG C 13 37.979 0.1 . . . . . . A 51 GLU CG . 30777 1 600 . 1 . 1 51 51 GLU N N 15 119.474 0.1 . . . . . . A 51 GLU N . 30777 1 601 . 1 . 1 52 52 LYS H H 1 8.935 0.02 . . . . . . A 52 LYS H . 30777 1 602 . 1 . 1 52 52 LYS HA H 1 3.826 0.02 . . . . . . A 52 LYS HA . 30777 1 603 . 1 . 1 52 52 LYS HB2 H 1 1.870 0.02 . . . . . . A 52 LYS HB2 . 30777 1 604 . 1 . 1 52 52 LYS HB3 H 1 1.981 0.02 . . . . . . A 52 LYS HB3 . 30777 1 605 . 1 . 1 52 52 LYS HG2 H 1 1.578 0.02 . . . . . . A 52 LYS HG2 . 30777 1 606 . 1 . 1 52 52 LYS HG3 H 1 1.467 0.02 . . . . . . A 52 LYS HG3 . 30777 1 607 . 1 . 1 52 52 LYS HD3 H 1 1.701 0.02 . . . . . . A 52 LYS HD3 . 30777 1 608 . 1 . 1 52 52 LYS HE3 H 1 2.994 0.02 . . . . . . A 52 LYS HE3 . 30777 1 609 . 1 . 1 52 52 LYS C C 13 179.994 0.1 . . . . . . A 52 LYS C . 30777 1 610 . 1 . 1 52 52 LYS CA C 13 60.222 0.1 . . . . . . A 52 LYS CA . 30777 1 611 . 1 . 1 52 52 LYS CB C 13 31.837 0.1 . . . . . . A 52 LYS CB . 30777 1 612 . 1 . 1 52 52 LYS CG C 13 25.366 0.1 . . . . . . A 52 LYS CG . 30777 1 613 . 1 . 1 52 52 LYS CD C 13 28.925 0.1 . . . . . . A 52 LYS CD . 30777 1 614 . 1 . 1 52 52 LYS CE C 13 42.490 0.1 . . . . . . A 52 LYS CE . 30777 1 615 . 1 . 1 52 52 LYS N N 15 125.248 0.1 . . . . . . A 52 LYS N . 30777 1 616 . 1 . 1 53 53 TRP H H 1 8.834 0.02 . . . . . . A 53 TRP H . 30777 1 617 . 1 . 1 53 53 TRP HA H 1 4.284 0.02 . . . . . . A 53 TRP HA . 30777 1 618 . 1 . 1 53 53 TRP HB2 H 1 3.202 0.02 . . . . . . A 53 TRP HB2 . 30777 1 619 . 1 . 1 53 53 TRP HB3 H 1 3.523 0.02 . . . . . . A 53 TRP HB3 . 30777 1 620 . 1 . 1 53 53 TRP HD1 H 1 7.633 0.02 . . . . . . A 53 TRP HD1 . 30777 1 621 . 1 . 1 53 53 TRP HE1 H 1 10.384 0.02 . . . . . . A 53 TRP HE1 . 30777 1 622 . 1 . 1 53 53 TRP HE3 H 1 7.272 0.02 . . . . . . A 53 TRP HE3 . 30777 1 623 . 1 . 1 53 53 TRP HZ2 H 1 7.361 0.02 . . . . . . A 53 TRP HZ2 . 30777 1 624 . 1 . 1 53 53 TRP HZ3 H 1 6.400 0.02 . . . . . . A 53 TRP HZ3 . 30777 1 625 . 1 . 1 53 53 TRP HH2 H 1 6.818 0.02 . . . . . . A 53 TRP HH2 . 30777 1 626 . 1 . 1 53 53 TRP C C 13 177.847 0.1 . . . . . . A 53 TRP C . 30777 1 627 . 1 . 1 53 53 TRP CA C 13 59.881 0.1 . . . . . . A 53 TRP CA . 30777 1 628 . 1 . 1 53 53 TRP CB C 13 26.660 0.1 . . . . . . A 53 TRP CB . 30777 1 629 . 1 . 1 53 53 TRP CD1 C 13 128.697 0.1 . . . . . . A 53 TRP CD1 . 30777 1 630 . 1 . 1 53 53 TRP CE3 C 13 121.522 0.1 . . . . . . A 53 TRP CE3 . 30777 1 631 . 1 . 1 53 53 TRP CZ2 C 13 116.356 0.1 . . . . . . A 53 TRP CZ2 . 30777 1 632 . 1 . 1 53 53 TRP CZ3 C 13 121.621 0.1 . . . . . . A 53 TRP CZ3 . 30777 1 633 . 1 . 1 53 53 TRP CH2 C 13 123.404 0.1 . . . . . . A 53 TRP CH2 . 30777 1 634 . 1 . 1 53 53 TRP N N 15 117.245 0.1 . . . . . . A 53 TRP N . 30777 1 635 . 1 . 1 53 53 TRP NE1 N 15 131.717 0.1 . . . . . . A 53 TRP NE1 . 30777 1 636 . 1 . 1 54 54 VAL H H 1 5.918 0.02 . . . . . . A 54 VAL H . 30777 1 637 . 1 . 1 54 54 VAL HA H 1 2.723 0.02 . . . . . . A 54 VAL HA . 30777 1 638 . 1 . 1 54 54 VAL HB H 1 1.839 0.02 . . . . . . A 54 VAL HB . 30777 1 639 . 1 . 1 54 54 VAL HG11 H 1 0.406 0.02 . . . . . . A 54 VAL HG11 . 30777 1 640 . 1 . 1 54 54 VAL HG12 H 1 0.406 0.02 . . . . . . A 54 VAL HG12 . 30777 1 641 . 1 . 1 54 54 VAL HG13 H 1 0.406 0.02 . . . . . . A 54 VAL HG13 . 30777 1 642 . 1 . 1 54 54 VAL HG21 H 1 -0.670 0.02 . . . . . . A 54 VAL HG21 . 30777 1 643 . 1 . 1 54 54 VAL HG22 H 1 -0.670 0.02 . . . . . . A 54 VAL HG22 . 30777 1 644 . 1 . 1 54 54 VAL HG23 H 1 -0.670 0.02 . . . . . . A 54 VAL HG23 . 30777 1 645 . 1 . 1 54 54 VAL C C 13 177.498 0.1 . . . . . . A 54 VAL C . 30777 1 646 . 1 . 1 54 54 VAL CA C 13 65.641 0.1 . . . . . . A 54 VAL CA . 30777 1 647 . 1 . 1 54 54 VAL CB C 13 31.363 0.1 . . . . . . A 54 VAL CB . 30777 1 648 . 1 . 1 54 54 VAL CG1 C 13 21.159 0.1 . . . . . . A 54 VAL CG1 . 30777 1 649 . 1 . 1 54 54 VAL CG2 C 13 21.667 0.1 . . . . . . A 54 VAL CG2 . 30777 1 650 . 1 . 1 54 54 VAL N N 15 125.067 0.1 . . . . . . A 54 VAL N . 30777 1 651 . 1 . 1 55 55 GLN H H 1 7.208 0.02 . . . . . . A 55 GLN H . 30777 1 652 . 1 . 1 55 55 GLN HA H 1 3.886 0.02 . . . . . . A 55 GLN HA . 30777 1 653 . 1 . 1 55 55 GLN HB3 H 1 2.006 0.02 . . . . . . A 55 GLN HB3 . 30777 1 654 . 1 . 1 55 55 GLN HG2 H 1 2.370 0.02 . . . . . . A 55 GLN HG2 . 30777 1 655 . 1 . 1 55 55 GLN HG3 H 1 2.276 0.02 . . . . . . A 55 GLN HG3 . 30777 1 656 . 1 . 1 55 55 GLN HE21 H 1 7.317 0.02 . . . . . . A 55 GLN HE21 . 30777 1 657 . 1 . 1 55 55 GLN HE22 H 1 6.720 0.02 . . . . . . A 55 GLN HE22 . 30777 1 658 . 1 . 1 55 55 GLN C C 13 179.774 0.1 . . . . . . A 55 GLN C . 30777 1 659 . 1 . 1 55 55 GLN CA C 13 58.835 0.1 . . . . . . A 55 GLN CA . 30777 1 660 . 1 . 1 55 55 GLN CB C 13 27.867 0.1 . . . . . . A 55 GLN CB . 30777 1 661 . 1 . 1 55 55 GLN CG C 13 33.455 0.1 . . . . . . A 55 GLN CG . 30777 1 662 . 1 . 1 55 55 GLN N N 15 118.704 0.1 . . . . . . A 55 GLN N . 30777 1 663 . 1 . 1 55 55 GLN NE2 N 15 110.393 0.1 . . . . . . A 55 GLN NE2 . 30777 1 664 . 1 . 1 56 56 LYS H H 1 8.408 0.02 . . . . . . A 56 LYS H . 30777 1 665 . 1 . 1 56 56 LYS HA H 1 3.963 0.02 . . . . . . A 56 LYS HA . 30777 1 666 . 1 . 1 56 56 LYS HB3 H 1 1.856 0.02 . . . . . . A 56 LYS HB3 . 30777 1 667 . 1 . 1 56 56 LYS HG3 H 1 1.419 0.02 . . . . . . A 56 LYS HG3 . 30777 1 668 . 1 . 1 56 56 LYS HD3 H 1 1.694 0.02 . . . . . . A 56 LYS HD3 . 30777 1 669 . 1 . 1 56 56 LYS HE3 H 1 2.923 0.02 . . . . . . A 56 LYS HE3 . 30777 1 670 . 1 . 1 56 56 LYS C C 13 179.187 0.1 . . . . . . A 56 LYS C . 30777 1 671 . 1 . 1 56 56 LYS CA C 13 59.987 0.1 . . . . . . A 56 LYS CA . 30777 1 672 . 1 . 1 56 56 LYS CB C 13 32.723 0.1 . . . . . . A 56 LYS CB . 30777 1 673 . 1 . 1 56 56 LYS CG C 13 25.484 0.1 . . . . . . A 56 LYS CG . 30777 1 674 . 1 . 1 56 56 LYS CD C 13 29.418 0.1 . . . . . . A 56 LYS CD . 30777 1 675 . 1 . 1 56 56 LYS CE C 13 42.375 0.1 . . . . . . A 56 LYS CE . 30777 1 676 . 1 . 1 56 56 LYS N N 15 118.983 0.1 . . . . . . A 56 LYS N . 30777 1 677 . 1 . 1 57 57 ALA H H 1 7.980 0.02 . . . . . . A 57 ALA H . 30777 1 678 . 1 . 1 57 57 ALA HA H 1 4.088 0.02 . . . . . . A 57 ALA HA . 30777 1 679 . 1 . 1 57 57 ALA HB1 H 1 1.387 0.02 . . . . . . A 57 ALA HB1 . 30777 1 680 . 1 . 1 57 57 ALA HB2 H 1 1.387 0.02 . . . . . . A 57 ALA HB2 . 30777 1 681 . 1 . 1 57 57 ALA HB3 H 1 1.387 0.02 . . . . . . A 57 ALA HB3 . 30777 1 682 . 1 . 1 57 57 ALA C C 13 179.517 0.1 . . . . . . A 57 ALA C . 30777 1 683 . 1 . 1 57 57 ALA CA C 13 55.711 0.1 . . . . . . A 57 ALA CA . 30777 1 684 . 1 . 1 57 57 ALA CB C 13 18.642 0.1 . . . . . . A 57 ALA CB . 30777 1 685 . 1 . 1 57 57 ALA N N 15 122.801 0.1 . . . . . . A 57 ALA N . 30777 1 686 . 1 . 1 58 58 MET H H 1 8.065 0.02 . . . . . . A 58 MET H . 30777 1 687 . 1 . 1 58 58 MET HA H 1 3.553 0.02 . . . . . . A 58 MET HA . 30777 1 688 . 1 . 1 58 58 MET HB2 H 1 1.888 0.02 . . . . . . A 58 MET HB2 . 30777 1 689 . 1 . 1 58 58 MET HB3 H 1 1.759 0.02 . . . . . . A 58 MET HB3 . 30777 1 690 . 1 . 1 58 58 MET HG2 H 1 2.180 0.02 . . . . . . A 58 MET HG2 . 30777 1 691 . 1 . 1 58 58 MET HG3 H 1 0.589 0.02 . . . . . . A 58 MET HG3 . 30777 1 692 . 1 . 1 58 58 MET HE1 H 1 1.774 0.02 . . . . . . A 58 MET HE1 . 30777 1 693 . 1 . 1 58 58 MET HE2 H 1 1.774 0.02 . . . . . . A 58 MET HE2 . 30777 1 694 . 1 . 1 58 58 MET HE3 H 1 1.774 0.02 . . . . . . A 58 MET HE3 . 30777 1 695 . 1 . 1 58 58 MET C C 13 177.113 0.1 . . . . . . A 58 MET C . 30777 1 696 . 1 . 1 58 58 MET CA C 13 60.449 0.1 . . . . . . A 58 MET CA . 30777 1 697 . 1 . 1 58 58 MET CB C 13 34.749 0.1 . . . . . . A 58 MET CB . 30777 1 698 . 1 . 1 58 58 MET CG C 13 30.343 0.1 . . . . . . A 58 MET CG . 30777 1 699 . 1 . 1 58 58 MET CE C 13 15.982 0.1 . . . . . . A 58 MET CE . 30777 1 700 . 1 . 1 58 58 MET N N 15 115.757 0.1 . . . . . . A 58 MET N . 30777 1 701 . 1 . 1 59 59 LYS H H 1 7.420 0.02 . . . . . . A 59 LYS H . 30777 1 702 . 1 . 1 59 59 LYS HA H 1 4.038 0.02 . . . . . . A 59 LYS HA . 30777 1 703 . 1 . 1 59 59 LYS HB3 H 1 1.861 0.02 . . . . . . A 59 LYS HB3 . 30777 1 704 . 1 . 1 59 59 LYS HG2 H 1 1.563 0.02 . . . . . . A 59 LYS HG2 . 30777 1 705 . 1 . 1 59 59 LYS HG3 H 1 1.429 0.02 . . . . . . A 59 LYS HG3 . 30777 1 706 . 1 . 1 59 59 LYS HD3 H 1 1.677 0.02 . . . . . . A 59 LYS HD3 . 30777 1 707 . 1 . 1 59 59 LYS HE3 H 1 2.947 0.02 . . . . . . A 59 LYS HE3 . 30777 1 708 . 1 . 1 59 59 LYS C C 13 179.334 0.1 . . . . . . A 59 LYS C . 30777 1 709 . 1 . 1 59 59 LYS CA C 13 59.355 0.1 . . . . . . A 59 LYS CA . 30777 1 710 . 1 . 1 59 59 LYS CB C 13 32.626 0.1 . . . . . . A 59 LYS CB . 30777 1 711 . 1 . 1 59 59 LYS CG C 13 25.042 0.1 . . . . . . A 59 LYS CG . 30777 1 712 . 1 . 1 59 59 LYS CD C 13 29.249 0.1 . . . . . . A 59 LYS CD . 30777 1 713 . 1 . 1 59 59 LYS CE C 13 42.375 0.1 . . . . . . A 59 LYS CE . 30777 1 714 . 1 . 1 59 59 LYS N N 15 116.066 0.1 . . . . . . A 59 LYS N . 30777 1 715 . 1 . 1 60 60 HIS H H 1 7.897 0.02 . . . . . . A 60 HIS H . 30777 1 716 . 1 . 1 60 60 HIS HA H 1 4.315 0.02 . . . . . . A 60 HIS HA . 30777 1 717 . 1 . 1 60 60 HIS HB2 H 1 3.356 0.02 . . . . . . A 60 HIS HB2 . 30777 1 718 . 1 . 1 60 60 HIS HB3 H 1 3.117 0.02 . . . . . . A 60 HIS HB3 . 30777 1 719 . 1 . 1 60 60 HIS HD2 H 1 6.821 0.02 . . . . . . A 60 HIS HD2 . 30777 1 720 . 1 . 1 60 60 HIS C C 13 178.012 0.1 . . . . . . A 60 HIS C . 30777 1 721 . 1 . 1 60 60 HIS CA C 13 59.796 0.1 . . . . . . A 60 HIS CA . 30777 1 722 . 1 . 1 60 60 HIS CB C 13 31.363 0.1 . . . . . . A 60 HIS CB . 30777 1 723 . 1 . 1 60 60 HIS CD2 C 13 120.251 0.1 . . . . . . A 60 HIS CD2 . 30777 1 724 . 1 . 1 60 60 HIS N N 15 117.853 0.1 . . . . . . A 60 HIS N . 30777 1 725 . 1 . 1 61 61 LEU H H 1 8.199 0.02 . . . . . . A 61 LEU H . 30777 1 726 . 1 . 1 61 61 LEU HA H 1 4.146 0.02 . . . . . . A 61 LEU HA . 30777 1 727 . 1 . 1 61 61 LEU HB2 H 1 1.800 0.02 . . . . . . A 61 LEU HB2 . 30777 1 728 . 1 . 1 61 61 LEU HB3 H 1 2.119 0.02 . . . . . . A 61 LEU HB3 . 30777 1 729 . 1 . 1 61 61 LEU HG H 1 2.026 0.02 . . . . . . A 61 LEU HG . 30777 1 730 . 1 . 1 61 61 LEU HD11 H 1 1.027 0.02 . . . . . . A 61 LEU HD11 . 30777 1 731 . 1 . 1 61 61 LEU HD12 H 1 1.027 0.02 . . . . . . A 61 LEU HD12 . 30777 1 732 . 1 . 1 61 61 LEU HD13 H 1 1.027 0.02 . . . . . . A 61 LEU HD13 . 30777 1 733 . 1 . 1 61 61 LEU HD21 H 1 0.925 0.02 . . . . . . A 61 LEU HD21 . 30777 1 734 . 1 . 1 61 61 LEU HD22 H 1 0.925 0.02 . . . . . . A 61 LEU HD22 . 30777 1 735 . 1 . 1 61 61 LEU HD23 H 1 0.925 0.02 . . . . . . A 61 LEU HD23 . 30777 1 736 . 1 . 1 61 61 LEU C C 13 178.489 0.1 . . . . . . A 61 LEU C . 30777 1 737 . 1 . 1 61 61 LEU CA C 13 56.980 0.1 . . . . . . A 61 LEU CA . 30777 1 738 . 1 . 1 61 61 LEU CB C 13 42.628 0.1 . . . . . . A 61 LEU CB . 30777 1 739 . 1 . 1 61 61 LEU CG C 13 27.631 0.1 . . . . . . A 61 LEU CG . 30777 1 740 . 1 . 1 61 61 LEU CD1 C 13 27.631 0.1 . . . . . . A 61 LEU CD1 . 30777 1 741 . 1 . 1 61 61 LEU CD2 C 13 23.171 0.1 . . . . . . A 61 LEU CD2 . 30777 1 742 . 1 . 1 61 61 LEU N N 15 119.806 0.1 . . . . . . A 61 LEU N . 30777 1 743 . 1 . 1 62 62 ASP H H 1 8.204 0.02 . . . . . . A 62 ASP H . 30777 1 744 . 1 . 1 62 62 ASP HA H 1 4.624 0.02 . . . . . . A 62 ASP HA . 30777 1 745 . 1 . 1 62 62 ASP HB3 H 1 2.756 0.02 . . . . . . A 62 ASP HB3 . 30777 1 746 . 1 . 1 62 62 ASP C C 13 176.416 0.1 . . . . . . A 62 ASP C . 30777 1 747 . 1 . 1 62 62 ASP CA C 13 55.572 0.1 . . . . . . A 62 ASP CA . 30777 1 748 . 1 . 1 62 62 ASP CB C 13 41.365 0.1 . . . . . . A 62 ASP CB . 30777 1 749 . 1 . 1 62 62 ASP N N 15 119.439 0.1 . . . . . . A 62 ASP N . 30777 1 750 . 1 . 1 63 63 LYS H H 1 7.550 0.02 . . . . . . A 63 LYS H . 30777 1 751 . 1 . 1 63 63 LYS HA H 1 4.160 0.02 . . . . . . A 63 LYS HA . 30777 1 752 . 1 . 1 63 63 LYS HB2 H 1 1.852 0.02 . . . . . . A 63 LYS HB2 . 30777 1 753 . 1 . 1 63 63 LYS HG2 H 1 1.409 0.02 . . . . . . A 63 LYS HG2 . 30777 1 754 . 1 . 1 63 63 LYS HG3 H 1 1.459 0.02 . . . . . . A 63 LYS HG3 . 30777 1 755 . 1 . 1 63 63 LYS HD3 H 1 1.676 0.02 . . . . . . A 63 LYS HD3 . 30777 1 756 . 1 . 1 63 63 LYS HE3 H 1 2.980 0.02 . . . . . . A 63 LYS HE3 . 30777 1 757 . 1 . 1 63 63 LYS C C 13 175.681 0.1 . . . . . . A 63 LYS C . 30777 1 758 . 1 . 1 63 63 LYS CA C 13 57.278 0.1 . . . . . . A 63 LYS CA . 30777 1 759 . 1 . 1 63 63 LYS CB C 13 32.334 0.1 . . . . . . A 63 LYS CB . 30777 1 760 . 1 . 1 63 63 LYS CG C 13 25.042 0.1 . . . . . . A 63 LYS CG . 30777 1 761 . 1 . 1 63 63 LYS CD C 13 28.925 0.1 . . . . . . A 63 LYS CD . 30777 1 762 . 1 . 1 63 63 LYS CE C 13 42.515 0.1 . . . . . . A 63 LYS CE . 30777 1 763 . 1 . 1 63 63 LYS N N 15 120.296 0.1 . . . . . . A 63 LYS N . 30777 1 764 . 1 . 1 64 64 LYS H H 1 7.895 0.02 . . . . . . A 64 LYS H . 30777 1 765 . 1 . 1 64 64 LYS HA H 1 4.166 0.02 . . . . . . A 64 LYS HA . 30777 1 766 . 1 . 1 64 64 LYS HB2 H 1 1.849 0.02 . . . . . . A 64 LYS HB2 . 30777 1 767 . 1 . 1 64 64 LYS HB3 H 1 1.686 0.02 . . . . . . A 64 LYS HB3 . 30777 1 768 . 1 . 1 64 64 LYS C C 13 181.489 0.1 . . . . . . A 64 LYS C . 30777 1 769 . 1 . 1 64 64 LYS CA C 13 58.046 0.1 . . . . . . A 64 LYS CA . 30777 1 770 . 1 . 1 64 64 LYS CB C 13 34.102 0.1 . . . . . . A 64 LYS CB . 30777 1 771 . 1 . 1 64 64 LYS N N 15 127.889 0.1 . . . . . . A 64 LYS N . 30777 1 stop_ save_