data_53285 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53285 _Entry.Title ; Backbone chemical shift assignments for the folded/unfolded drkN SH3 protein in aqueous Ionic Liquids ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-18 _Entry.Accession_date 2025-07-18 _Entry.Last_release_date 2025-07-20 _Entry.Original_release_date 2025-07-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Backbone chemical shift assignments for the folded/unfolded drkN SH3 protein in aqueous Ionic Liquids (water, 1 M Choline Glutamate ([Ch][Glu], and 1M 1-Butyl-3-methyl-imidazolium-dicyanamid ([Bmim][DCA]). ; _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 Micael Silva . S. . 0000-0002-0103-4451 53285 2 Aldino Viegas . . . 0000-0003-1733-136X 53285 3 Angelo Figueiredo . M. . 0000-0001-7039-5341 53285 4 Eurico Cabrita . J. . 0000-0002-0720-2751 53285 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 53285 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 688 53285 '15N chemical shifts' 225 53285 '1H chemical shifts' 225 53285 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-03-02 . original BMRB . 53285 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25501 'Backbone chemical shift assignments for the folded/unfolded drkN SH3 protein at pH 7.2' 53285 BMRB 51327 'Backbone 1H, 13C and 15N chemical shift assignments for the N-terminal SH3 domain of Drk' 53285 BMRB 5925 'the N-terminal SH3 domain of Drk (drkN SH3 domain)' 53285 PDB 2A36 'Solution structure of the N-terminal SH3 domain of DRK' 53285 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53285 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41765296 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Shifting the equilibrium: a molecular insight into the folded-unfolded equilibrium of a model protein in ionic liquids ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 . _Citation.Page_last . _Citation.Year 2026 _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 Micael Silva M. S. . . 53285 1 2 Aldino Viegas A. . . . 53285 1 3 Philip O'Toole P. . . . 53285 1 4 Sara Felix S. S. . . 53285 1 5 'Angelo Miguel' Figueiredo A. M. . . 53285 1 6 Eurico Cabrita E. J. . . 53285 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ionic liquids, protein stability; nuclear magnetic resonance; protein folding; thermodynamics.' 53285 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53285 _Assembly.ID 1 _Assembly.Name 'drkN SH3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'drkN SH3, folded' 1 $entity_1 . . yes native yes yes . . . 53285 1 2 'drkN SH3, unfolded' 1 $entity_1 . . yes native yes yes . . . 53285 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 53285 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53285 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEAIAKHDFSATADDELSFR KTQILKILNMEDDSNWYRAE LDGKEGLIPSNYIEMKNHD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes BMRB 25501 . drkN_SH3 . . . . . . . . . . . . . . 53285 1 stop_ 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 . MET . 53285 1 2 . GLU . 53285 1 3 . ALA . 53285 1 4 . ILE . 53285 1 5 . ALA . 53285 1 6 . LYS . 53285 1 7 . HIS . 53285 1 8 . ASP . 53285 1 9 . PHE . 53285 1 10 . SER . 53285 1 11 . ALA . 53285 1 12 . THR . 53285 1 13 . ALA . 53285 1 14 . ASP . 53285 1 15 . ASP . 53285 1 16 . GLU . 53285 1 17 . LEU . 53285 1 18 . SER . 53285 1 19 . PHE . 53285 1 20 . ARG . 53285 1 21 . LYS . 53285 1 22 . THR . 53285 1 23 . GLN . 53285 1 24 . ILE . 53285 1 25 . LEU . 53285 1 26 . LYS . 53285 1 27 . ILE . 53285 1 28 . LEU . 53285 1 29 . ASN . 53285 1 30 . MET . 53285 1 31 . GLU . 53285 1 32 . ASP . 53285 1 33 . ASP . 53285 1 34 . SER . 53285 1 35 . ASN . 53285 1 36 . TRP . 53285 1 37 . TYR . 53285 1 38 . ARG . 53285 1 39 . ALA . 53285 1 40 . GLU . 53285 1 41 . LEU . 53285 1 42 . ASP . 53285 1 43 . GLY . 53285 1 44 . LYS . 53285 1 45 . GLU . 53285 1 46 . GLY . 53285 1 47 . LEU . 53285 1 48 . ILE . 53285 1 49 . PRO . 53285 1 50 . SER . 53285 1 51 . ASN . 53285 1 52 . TYR . 53285 1 53 . ILE . 53285 1 54 . GLU . 53285 1 55 . MET . 53285 1 56 . LYS . 53285 1 57 . ASN . 53285 1 58 . HIS . 53285 1 59 . ASP . 53285 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 . MET 1 1 53285 1 . GLU 2 2 53285 1 . ALA 3 3 53285 1 . ILE 4 4 53285 1 . ALA 5 5 53285 1 . LYS 6 6 53285 1 . HIS 7 7 53285 1 . ASP 8 8 53285 1 . PHE 9 9 53285 1 . SER 10 10 53285 1 . ALA 11 11 53285 1 . THR 12 12 53285 1 . ALA 13 13 53285 1 . ASP 14 14 53285 1 . ASP 15 15 53285 1 . GLU 16 16 53285 1 . LEU 17 17 53285 1 . SER 18 18 53285 1 . PHE 19 19 53285 1 . ARG 20 20 53285 1 . LYS 21 21 53285 1 . THR 22 22 53285 1 . GLN 23 23 53285 1 . ILE 24 24 53285 1 . LEU 25 25 53285 1 . LYS 26 26 53285 1 . ILE 27 27 53285 1 . LEU 28 28 53285 1 . ASN 29 29 53285 1 . MET 30 30 53285 1 . GLU 31 31 53285 1 . ASP 32 32 53285 1 . ASP 33 33 53285 1 . SER 34 34 53285 1 . ASN 35 35 53285 1 . TRP 36 36 53285 1 . TYR 37 37 53285 1 . ARG 38 38 53285 1 . ALA 39 39 53285 1 . GLU 40 40 53285 1 . LEU 41 41 53285 1 . ASP 42 42 53285 1 . GLY 43 43 53285 1 . LYS 44 44 53285 1 . GLU 45 45 53285 1 . GLY 46 46 53285 1 . LEU 47 47 53285 1 . ILE 48 48 53285 1 . PRO 49 49 53285 1 . SER 50 50 53285 1 . ASN 51 51 53285 1 . TYR 52 52 53285 1 . ILE 53 53 53285 1 . GLU 54 54 53285 1 . MET 55 55 53285 1 . LYS 56 56 53285 1 . ASN 57 57 53285 1 . HIS 58 58 53285 1 . ASP 59 59 53285 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53285 _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 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . 'N-terminal Src homology 3 (SH3) domain of Drosophila signal transduction protein drk (drkN SH3)' 53285 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53285 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-11d . . . 53285 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53285 _Sample.ID 1 _Sample.Name water _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'drkN SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.75 . . mM . . . . 53285 1 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 53285 1 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 53285 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53285 _Sample.ID 2 _Sample.Name 1M_ChGlu _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'drkN SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.75 . . mM . . . . 53285 2 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 53285 2 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 53285 2 4 [Choline][Glutamate] 'natural abundance' . . . . . . 1 . . M . . . . 53285 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53285 _Sample.ID 3 _Sample.Name 1M_BmimDCA _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'drkN SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.75 . . mM . . . . 53285 3 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 53285 3 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 53285 3 4 [Bmim][DCA] 'natural abundance' . . . . . . 1 . . M . . . . 53285 3 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 53285 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample _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 pH 7.1 . pH 53285 1 temperature 298 . K 53285 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53285 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53285 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53285 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53285 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53285 _Software.ID 3 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53285 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53285 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53285 4 'data analysis' . 53285 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 53285 _Software.ID 5 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53285 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 53285 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53285 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53285 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53285 1 3 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53285 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53285 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53285 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 53285 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 na indirect 0.25144953 . . . . . 53285 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53285 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 53285 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 53285 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SH3_water_assignFU _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 'Backbone 1H, 13C, and 15N chemical shift assignments for the folded/unfolded drkN SH3 protein in water, pH 7.1, 600 MHz, 298 K' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53285 1 2 '3D HNCACB' . . . 53285 1 3 '3D HN(CO)CACB' . . . 53285 1 4 '3D HNCO' . . . 53285 1 5 '3D HN(CA)CO' . . . 53285 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53285 1 2 $software_2 . . 53285 1 3 $software_3 . . 53285 1 4 $software_4 . . 53285 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 173.6531842 0.0177164135 . . . . . . . 1 MET C . 53285 1 2 . 1 . 1 1 1 MET CA C 13 55.65989325 0 . . . . . . . 1 MET CA . 53285 1 3 . 1 . 1 1 1 MET CB C 13 34.39864836 0 . . . . . . . 1 MET CB . 53285 1 4 . 1 . 1 2 2 GLU H H 1 8.78345545 0.008019813697 . . . . . . . 2 GLU H . 53285 1 5 . 1 . 1 2 2 GLU C C 13 174.1913939 0.00411722575 . . . . . . . 2 GLU C . 53285 1 6 . 1 . 1 2 2 GLU CA C 13 55.37567753 0.03492754158 . . . . . . . 2 GLU CA . 53285 1 7 . 1 . 1 2 2 GLU CB C 13 33.81252391 0.005343513447 . . . . . . . 2 GLU CB . 53285 1 8 . 1 . 1 2 2 GLU N N 15 124.368036 0.03393880369 . . . . . . . 2 GLU N . 53285 1 9 . 1 . 1 3 3 ALA H H 1 8.963487956 0.001562345315 . . . . . . . 3 ALA H . 53285 1 10 . 1 . 1 3 3 ALA C C 13 174.4261177 0.002514739174 . . . . . . . 3 ALA C . 53285 1 11 . 1 . 1 3 3 ALA CA C 13 50.40396434 0.01381340678 . . . . . . . 3 ALA CA . 53285 1 12 . 1 . 1 3 3 ALA CB C 13 24.99484764 0.007726189362 . . . . . . . 3 ALA CB . 53285 1 13 . 1 . 1 3 3 ALA N N 15 122.2701968 0.02060815134 . . . . . . . 3 ALA N . 53285 1 14 . 1 . 1 4 4 ILE H H 1 8.831656924 0.002274722186 . . . . . . . 4 ILE H . 53285 1 15 . 1 . 1 4 4 ILE C C 13 176.1613226 0.001294741352 . . . . . . . 4 ILE C . 53285 1 16 . 1 . 1 4 4 ILE CA C 13 59.28202663 0.01003201479 . . . . . . . 4 ILE CA . 53285 1 17 . 1 . 1 4 4 ILE CB C 13 40.93929041 0.005825840794 . . . . . . . 4 ILE CB . 53285 1 18 . 1 . 1 4 4 ILE N N 15 119.1131679 0.009645886626 . . . . . . . 4 ILE N . 53285 1 19 . 1 . 1 5 5 ALA H H 1 8.778360597 0.001890507086 . . . . . . . 5 ALA H . 53285 1 20 . 1 . 1 5 5 ALA C C 13 179.0149945 0.0003335406901 . . . . . . . 5 ALA C . 53285 1 21 . 1 . 1 5 5 ALA CA C 13 52.92593597 0.001422651473 . . . . . . . 5 ALA CA . 53285 1 22 . 1 . 1 5 5 ALA CB C 13 21.439302 0.006239835542 . . . . . . . 5 ALA CB . 53285 1 23 . 1 . 1 5 5 ALA N N 15 128.2123843 0.02409179125 . . . . . . . 5 ALA N . 53285 1 24 . 1 . 1 6 6 LYS H H 1 9.403853751 0.001671631181 . . . . . . . 6 LYS H . 53285 1 25 . 1 . 1 6 6 LYS C C 13 174.4334688 0.002244640611 . . . . . . . 6 LYS C . 53285 1 26 . 1 . 1 6 6 LYS CA C 13 56.61806539 0.003199767137 . . . . . . . 6 LYS CA . 53285 1 27 . 1 . 1 6 6 LYS CB C 13 33.3486224 0.02222918424 . . . . . . . 6 LYS CB . 53285 1 28 . 1 . 1 6 6 LYS N N 15 126.076957 0.01609978135 . . . . . . . 6 LYS N . 53285 1 29 . 1 . 1 7 7 HIS H H 1 7.448666556 0.003766274328 . . . . . . . 7 HIS H . 53285 1 30 . 1 . 1 7 7 HIS C C 13 173.0633656 0.003884427294 . . . . . . . 7 HIS C . 53285 1 31 . 1 . 1 7 7 HIS CA C 13 53.7374052 0.01144739012 . . . . . . . 7 HIS CA . 53285 1 32 . 1 . 1 7 7 HIS CB C 13 35.05204257 0.003414203834 . . . . . . . 7 HIS CB . 53285 1 33 . 1 . 1 7 7 HIS N N 15 114.1328448 0.01931130816 . . . . . . . 7 HIS N . 53285 1 34 . 1 . 1 8 8 ASP H H 1 8.501251558 0.002492474593 . . . . . . . 8 ASP H . 53285 1 35 . 1 . 1 8 8 ASP C C 13 175.7466363 0.005662014453 . . . . . . . 8 ASP C . 53285 1 36 . 1 . 1 8 8 ASP CA C 13 54.91882597 0.000037 . . . . . . . 8 ASP CA . 53285 1 37 . 1 . 1 8 8 ASP CB C 13 41.82505192 0.003448638172 . . . . . . . 8 ASP CB . 53285 1 38 . 1 . 1 8 8 ASP N N 15 119.0769122 0.03075780328 . . . . . . . 8 ASP N . 53285 1 39 . 1 . 1 9 9 PHE H H 1 8.55065132 0.003003856586 . . . . . . . 9 PHE H . 53285 1 40 . 1 . 1 9 9 PHE C C 13 173.6698185 0.001401636527 . . . . . . . 9 PHE C . 53285 1 41 . 1 . 1 9 9 PHE CA C 13 57.32808541 0.05073883973 . . . . . . . 9 PHE CA . 53285 1 42 . 1 . 1 9 9 PHE CB C 13 42.79499877 0.001013733481 . . . . . . . 9 PHE CB . 53285 1 43 . 1 . 1 9 9 PHE N N 15 121.3555325 0.002469250844 . . . . . . . 9 PHE N . 53285 1 44 . 1 . 1 10 10 SER H H 1 7.624580899 0.002033952053 . . . . . . . 10 SER H . 53285 1 45 . 1 . 1 10 10 SER C C 13 171.6117618 0.004274481483 . . . . . . . 10 SER C . 53285 1 46 . 1 . 1 10 10 SER CA C 13 55.68851099 0 . . . . . . . 10 SER CA . 53285 1 47 . 1 . 1 10 10 SER CB C 13 63.49109824 0 . . . . . . . 10 SER CB . 53285 1 48 . 1 . 1 10 10 SER N N 15 123.607542 0.01765545059 . . . . . . . 10 SER N . 53285 1 49 . 1 . 1 11 11 ALA H H 1 8.254335519 0.0001787700997 . . . . . . . 11 ALA H . 53285 1 50 . 1 . 1 11 11 ALA C C 13 178.5145964 0.0003418626467 . . . . . . . 11 ALA C . 53285 1 51 . 1 . 1 11 11 ALA CA C 13 52.89531243 0.002593784201 . . . . . . . 11 ALA CA . 53285 1 52 . 1 . 1 11 11 ALA CB C 13 20.92530845 0.004410077393 . . . . . . . 11 ALA CB . 53285 1 53 . 1 . 1 11 11 ALA N N 15 127.4951596 0.006907248385 . . . . . . . 11 ALA N . 53285 1 54 . 1 . 1 12 12 THR H H 1 9.106457434 0.003220309056 . . . . . . . 12 THR H . 53285 1 55 . 1 . 1 12 12 THR C C 13 173.4981522 0.003586571695 . . . . . . . 12 THR C . 53285 1 56 . 1 . 1 12 12 THR CA C 13 61.9148632 0.02071563307 . . . . . . . 12 THR CA . 53285 1 57 . 1 . 1 12 12 THR CB C 13 70.1257834 0.01955473922 . . . . . . . 12 THR CB . 53285 1 58 . 1 . 1 12 12 THR N N 15 113.8325368 0.01630085634 . . . . . . . 12 THR N . 53285 1 59 . 1 . 1 13 13 ALA H H 1 7.545043613 0.0018450597 . . . . . . . 13 ALA H . 53285 1 60 . 1 . 1 13 13 ALA C C 13 178.2716095 0.003069747117 . . . . . . . 13 ALA C . 53285 1 61 . 1 . 1 13 13 ALA CA C 13 50.76458069 0.02162674116 . . . . . . . 13 ALA CA . 53285 1 62 . 1 . 1 13 13 ALA CB C 13 22.26374836 0.01060067125 . . . . . . . 13 ALA CB . 53285 1 63 . 1 . 1 13 13 ALA N N 15 124.1565241 0.02699624126 . . . . . . . 13 ALA N . 53285 1 64 . 1 . 1 14 14 ASP H H 1 8.593858086 0.001952091934 . . . . . . . 14 ASP H . 53285 1 65 . 1 . 1 14 14 ASP C C 13 176.1605768 0.0009858188194 . . . . . . . 14 ASP C . 53285 1 66 . 1 . 1 14 14 ASP CA C 13 56.72614693 0.0118425575 . . . . . . . 14 ASP CA . 53285 1 67 . 1 . 1 14 14 ASP CB C 13 40.70142656 0.00234003418 . . . . . . . 14 ASP CB . 53285 1 68 . 1 . 1 14 14 ASP N N 15 119.1235914 0.0107007902 . . . . . . . 14 ASP N . 53285 1 69 . 1 . 1 15 15 ASP H H 1 8.246331778 0.001724915024 . . . . . . . 15 ASP H . 53285 1 70 . 1 . 1 15 15 ASP C C 13 176.1994316 0.006187345184 . . . . . . . 15 ASP C . 53285 1 71 . 1 . 1 15 15 ASP CA C 13 53.35109347 0.01195617951 . . . . . . . 15 ASP CA . 53285 1 72 . 1 . 1 15 15 ASP CB C 13 40.08727605 0.007391592877 . . . . . . . 15 ASP CB . 53285 1 73 . 1 . 1 15 15 ASP N N 15 114.7263248 0.01867537176 . . . . . . . 15 ASP N . 53285 1 74 . 1 . 1 16 16 GLU H H 1 7.406273286 0.002528358525 . . . . . . . 16 GLU H . 53285 1 75 . 1 . 1 16 16 GLU C C 13 175.2538006 0.002109772459 . . . . . . . 16 GLU C . 53285 1 76 . 1 . 1 16 16 GLU CA C 13 55.32049261 0.0414880255 . . . . . . . 16 GLU CA . 53285 1 77 . 1 . 1 16 16 GLU CB C 13 33.00493333 0.07288724589 . . . . . . . 16 GLU CB . 53285 1 78 . 1 . 1 16 16 GLU N N 15 119.3204594 0.01419062172 . . . . . . . 16 GLU N . 53285 1 79 . 1 . 1 17 17 LEU H H 1 8.554664862 0.001516876023 . . . . . . . 17 LEU H . 53285 1 80 . 1 . 1 17 17 LEU C C 13 174.4556311 0.006084974858 . . . . . . . 17 LEU C . 53285 1 81 . 1 . 1 17 17 LEU CA C 13 53.59699487 0.01117273864 . . . . . . . 17 LEU CA . 53285 1 82 . 1 . 1 17 17 LEU CB C 13 45.42281998 0.0002611065536 . . . . . . . 17 LEU CB . 53285 1 83 . 1 . 1 17 17 LEU N N 15 124.7285436 0.01228492287 . . . . . . . 17 LEU N . 53285 1 84 . 1 . 1 18 18 SER H H 1 7.852190273 0.001253024459 . . . . . . . 18 SER H . 53285 1 85 . 1 . 1 18 18 SER C C 13 173.8409866 0.005871250367 . . . . . . . 18 SER C . 53285 1 86 . 1 . 1 18 18 SER CA C 13 58.98244725 0.01860657095 . . . . . . . 18 SER CA . 53285 1 87 . 1 . 1 18 18 SER CB C 13 64.65338984 0.00349792672 . . . . . . . 18 SER CB . 53285 1 88 . 1 . 1 18 18 SER N N 15 117.5291301 0.01179690758 . . . . . . . 18 SER N . 53285 1 89 . 1 . 1 19 19 PHE H H 1 8.671570108 0.001358425481 . . . . . . . 19 PHE H . 53285 1 90 . 1 . 1 19 19 PHE C C 13 173.9269672 0.003587945346 . . . . . . . 19 PHE C . 53285 1 91 . 1 . 1 19 19 PHE CA C 13 56.85714706 0.01084006404 . . . . . . . 19 PHE CA . 53285 1 92 . 1 . 1 19 19 PHE CB C 13 40.7043394 0.00506970311 . . . . . . . 19 PHE CB . 53285 1 93 . 1 . 1 19 19 PHE N N 15 114.6878119 0.008298786117 . . . . . . . 19 PHE N . 53285 1 94 . 1 . 1 20 20 ARG H H 1 9.409799785 0.001814227625 . . . . . . . 20 ARG H . 53285 1 95 . 1 . 1 20 20 ARG C C 13 175.8685236 0.002238004406 . . . . . . . 20 ARG C . 53285 1 96 . 1 . 1 20 20 ARG CA C 13 53.2129813 0.01141695764 . . . . . . . 20 ARG CA . 53285 1 97 . 1 . 1 20 20 ARG CB C 13 33.09353271 0.01068900682 . . . . . . . 20 ARG CB . 53285 1 98 . 1 . 1 20 20 ARG N N 15 119.2881016 0.01101126548 . . . . . . . 20 ARG N . 53285 1 99 . 1 . 1 21 21 LYS H H 1 9.223711151 0.0007149821791 . . . . . . . 21 LYS H . 53285 1 100 . 1 . 1 21 21 LYS C C 13 177.3922927 0.001337704247 . . . . . . . 21 LYS C . 53285 1 101 . 1 . 1 21 21 LYS CA C 13 58.18044865 0.002090025513 . . . . . . . 21 LYS CA . 53285 1 102 . 1 . 1 21 21 LYS CB C 13 33.20847479 0.01844388396 . . . . . . . 21 LYS CB . 53285 1 103 . 1 . 1 21 21 LYS N N 15 120.446572 0.01341967876 . . . . . . . 21 LYS N . 53285 1 104 . 1 . 1 22 22 THR H H 1 8.808913153 0.001448086473 . . . . . . . 22 THR H . 53285 1 105 . 1 . 1 22 22 THR C C 13 173.4777099 0.002800522397 . . . . . . . 22 THR C . 53285 1 106 . 1 . 1 22 22 THR CA C 13 66.5684836 0.01511104568 . . . . . . . 22 THR CA . 53285 1 107 . 1 . 1 22 22 THR CB C 13 69.40177385 0.01630621849 . . . . . . . 22 THR CB . 53285 1 108 . 1 . 1 22 22 THR N N 15 117.1121305 0.005606403676 . . . . . . . 22 THR N . 53285 1 109 . 1 . 1 23 23 GLN H H 1 8.190521104 0.001789533096 . . . . . . . 23 GLN H . 53285 1 110 . 1 . 1 23 23 GLN C C 13 174.2236293 0.001871066234 . . . . . . . 23 GLN C . 53285 1 111 . 1 . 1 23 23 GLN CA C 13 58.98578612 0.009443099341 . . . . . . . 23 GLN CA . 53285 1 112 . 1 . 1 23 23 GLN CB C 13 30.25088289 0.09928018687 . . . . . . . 23 GLN CB . 53285 1 113 . 1 . 1 23 23 GLN N N 15 120.7213938 0.02946977989 . . . . . . . 23 GLN N . 53285 1 114 . 1 . 1 24 24 ILE H H 1 8.176267099 0.002203118336 . . . . . . . 24 ILE H . 53285 1 115 . 1 . 1 24 24 ILE C C 13 175.8026673 0.00347286601 . . . . . . . 24 ILE C . 53285 1 116 . 1 . 1 24 24 ILE CA C 13 59.80066661 0.004472407998 . . . . . . . 24 ILE CA . 53285 1 117 . 1 . 1 24 24 ILE CB C 13 37.85520977 0.02723687094 . . . . . . . 24 ILE CB . 53285 1 118 . 1 . 1 24 24 ILE N N 15 120.4651112 0.03948136631 . . . . . . . 24 ILE N . 53285 1 119 . 1 . 1 25 25 LEU H H 1 9.084282964 0.001297973934 . . . . . . . 25 LEU H . 53285 1 120 . 1 . 1 25 25 LEU C C 13 175.4652969 0.001829767768 . . . . . . . 25 LEU C . 53285 1 121 . 1 . 1 25 25 LEU CA C 13 53.94166263 0.003725910234 . . . . . . . 25 LEU CA . 53285 1 122 . 1 . 1 25 25 LEU CB C 13 44.74249357 0.01079019189 . . . . . . . 25 LEU CB . 53285 1 123 . 1 . 1 25 25 LEU N N 15 128.0470069 0.02385598306 . . . . . . . 25 LEU N . 53285 1 124 . 1 . 1 26 26 LYS H H 1 8.221968472 0.002903886511 . . . . . . . 26 LYS H . 53285 1 125 . 1 . 1 26 26 LYS C C 13 175.9494618 0.0009679545319 . . . . . . . 26 LYS C . 53285 1 126 . 1 . 1 26 26 LYS CA C 13 55.45973674 0.08827897976 . . . . . . . 26 LYS CA . 53285 1 127 . 1 . 1 26 26 LYS CB C 13 33.07394733 0.05600579243 . . . . . . . 26 LYS CB . 53285 1 128 . 1 . 1 26 26 LYS N N 15 121.9326584 0.02901792071 . . . . . . . 26 LYS N . 53285 1 129 . 1 . 1 27 27 ILE H H 1 8.559899575 0.00493062336 . . . . . . . 27 ILE H . 53285 1 130 . 1 . 1 27 27 ILE C C 13 175.6921836 0.003205399681 . . . . . . . 27 ILE C . 53285 1 131 . 1 . 1 27 27 ILE CA C 13 59.25019633 0.006284979256 . . . . . . . 27 ILE CA . 53285 1 132 . 1 . 1 27 27 ILE CB C 13 35.50109907 0.03426959745 . . . . . . . 27 ILE CB . 53285 1 133 . 1 . 1 27 27 ILE N N 15 124.7023801 0.01048384192 . . . . . . . 27 ILE N . 53285 1 134 . 1 . 1 28 28 LEU H H 1 9.221077866 0.002905290498 . . . . . . . 28 LEU H . 53285 1 135 . 1 . 1 28 28 LEU C C 13 177.3541677 0.00124105974 . . . . . . . 28 LEU C . 53285 1 136 . 1 . 1 28 28 LEU CA C 13 55.55586135 0.01682626091 . . . . . . . 28 LEU CA . 53285 1 137 . 1 . 1 28 28 LEU CB C 13 42.74337288 0.04296172759 . . . . . . . 28 LEU CB . 53285 1 138 . 1 . 1 28 28 LEU N N 15 128.5396235 0.03072231832 . . . . . . . 28 LEU N . 53285 1 139 . 1 . 1 29 29 ASN H H 1 7.637594401 0.002218089768 . . . . . . . 29 ASN H . 53285 1 140 . 1 . 1 29 29 ASN C C 13 173.5776115 0.001893949172 . . . . . . . 29 ASN C . 53285 1 141 . 1 . 1 29 29 ASN CA C 13 54.12027012 0.01660386056 . . . . . . . 29 ASN CA . 53285 1 142 . 1 . 1 29 29 ASN CB C 13 41.32363519 0.0041199595 . . . . . . . 29 ASN CB . 53285 1 143 . 1 . 1 29 29 ASN N N 15 114.1761683 0.04343220644 . . . . . . . 29 ASN N . 53285 1 144 . 1 . 1 30 30 MET H H 1 8.802578781 0.001386733085 . . . . . . . 30 MET H . 53285 1 145 . 1 . 1 30 30 MET C C 13 174.6402771 0.003884342066 . . . . . . . 30 MET C . 53285 1 146 . 1 . 1 30 30 MET CA C 13 55.11602965 0 . . . . . . . 30 MET CA . 53285 1 147 . 1 . 1 30 30 MET CB C 13 33.21597728 0.04188243088 . . . . . . . 30 MET CB . 53285 1 148 . 1 . 1 30 30 MET N N 15 123.4374901 0.02939676755 . . . . . . . 30 MET N . 53285 1 149 . 1 . 1 31 31 GLU H H 1 8.101914752 0.0004804368788 . . . . . . . 31 GLU H . 53285 1 150 . 1 . 1 31 31 GLU C C 13 176.7880326 0.0002607981054 . . . . . . . 31 GLU C . 53285 1 151 . 1 . 1 31 31 GLU CA C 13 56.54329099 0.002082458641 . . . . . . . 31 GLU CA . 53285 1 152 . 1 . 1 31 31 GLU CB C 13 31.27822457 0.01418374469 . . . . . . . 31 GLU CB . 53285 1 153 . 1 . 1 31 31 GLU N N 15 121.3301767 0.01407713273 . . . . . . . 31 GLU N . 53285 1 154 . 1 . 1 32 32 ASP H H 1 8.423332476 0.001004822222 . . . . . . . 32 ASP H . 53285 1 155 . 1 . 1 32 32 ASP C C 13 176.4470918 0.00786600173 . . . . . . . 32 ASP C . 53285 1 156 . 1 . 1 32 32 ASP CA C 13 56.52910526 0.008687150243 . . . . . . . 32 ASP CA . 53285 1 157 . 1 . 1 32 32 ASP CB C 13 40.87225861 0.009213975008 . . . . . . . 32 ASP CB . 53285 1 158 . 1 . 1 32 32 ASP N N 15 121.3197875 0.01652344988 . . . . . . . 32 ASP N . 53285 1 159 . 1 . 1 33 33 ASP H H 1 8.254260926 0.001486615379 . . . . . . . 33 ASP H . 53285 1 160 . 1 . 1 33 33 ASP C C 13 175.4874158 0.001149479443 . . . . . . . 33 ASP C . 53285 1 161 . 1 . 1 33 33 ASP CA C 13 54.173324 0.01999465604 . . . . . . . 33 ASP CA . 53285 1 162 . 1 . 1 33 33 ASP CB C 13 42.21202852 0.02036108712 . . . . . . . 33 ASP CB . 53285 1 163 . 1 . 1 33 33 ASP N N 15 118.9225757 0.02382132142 . . . . . . . 33 ASP N . 53285 1 164 . 1 . 1 34 34 SER H H 1 8.171928115 0.002200241901 . . . . . . . 34 SER H . 53285 1 165 . 1 . 1 34 34 SER C C 13 174.9963458 0.005118252334 . . . . . . . 34 SER C . 53285 1 166 . 1 . 1 34 34 SER CA C 13 59.26471157 0.00113650313 . . . . . . . 34 SER CA . 53285 1 167 . 1 . 1 34 34 SER CB C 13 64.09289762 0.02300096361 . . . . . . . 34 SER CB . 53285 1 168 . 1 . 1 34 34 SER N N 15 115.8956988 0.02508368654 . . . . . . . 34 SER N . 53285 1 169 . 1 . 1 35 35 ASN H H 1 8.916743056 0.002460435015 . . . . . . . 35 ASN H . 53285 1 170 . 1 . 1 35 35 ASN C C 13 174.6843808 0.001869147164 . . . . . . . 35 ASN C . 53285 1 171 . 1 . 1 35 35 ASN CA C 13 54.15508112 0.03366581146 . . . . . . . 35 ASN CA . 53285 1 172 . 1 . 1 35 35 ASN CB C 13 39.61994626 0.006466347474 . . . . . . . 35 ASN CB . 53285 1 173 . 1 . 1 35 35 ASN N N 15 119.5035185 0.01333317331 . . . . . . . 35 ASN N . 53285 1 174 . 1 . 1 36 36 TRP H H 1 7.99481728 0.001704847797 . . . . . . . 36 TRP H . 53285 1 175 . 1 . 1 36 36 TRP HE1 H 1 9.99979401 0 . . . . . . . 36 TRP HE1 . 53285 1 176 . 1 . 1 36 36 TRP C C 13 174.9982279 0.004798950565 . . . . . . . 36 TRP C . 53285 1 177 . 1 . 1 36 36 TRP CA C 13 56.03579794 0.0203372297 . . . . . . . 36 TRP CA . 53285 1 178 . 1 . 1 36 36 TRP CB C 13 31.96513318 0.00250032907 . . . . . . . 36 TRP CB . 53285 1 179 . 1 . 1 36 36 TRP N N 15 121.401219 0.01259399135 . . . . . . . 36 TRP N . 53285 1 180 . 1 . 1 36 36 TRP NE1 N 15 128.6708621 0 . . . . . . . 36 TRP NE1 . 53285 1 181 . 1 . 1 37 37 TYR H H 1 8.970092602 0.003076955248 . . . . . . . 37 TYR H . 53285 1 182 . 1 . 1 37 37 TYR C C 13 175.3717823 0.005043829019 . . . . . . . 37 TYR C . 53285 1 183 . 1 . 1 37 37 TYR CA C 13 52.943123 0.00924206614 . . . . . . . 37 TYR CA . 53285 1 184 . 1 . 1 37 37 TYR CB C 13 39.75891758 0.001712367448 . . . . . . . 37 TYR CB . 53285 1 185 . 1 . 1 37 37 TYR N N 15 120.6454622 0.01729740251 . . . . . . . 37 TYR N . 53285 1 186 . 1 . 1 38 38 ARG H H 1 8.720410045 0.0022863289 . . . . . . . 38 ARG H . 53285 1 187 . 1 . 1 38 38 ARG C C 13 175.2460605 0.001611418387 . . . . . . . 38 ARG C . 53285 1 188 . 1 . 1 38 38 ARG CA C 13 56.42129711 0.007111403518 . . . . . . . 38 ARG CA . 53285 1 189 . 1 . 1 38 38 ARG CB C 13 31.46999576 0.013092345 . . . . . . . 38 ARG CB . 53285 1 190 . 1 . 1 38 38 ARG N N 15 121.3019326 0.01100465435 . . . . . . . 38 ARG N . 53285 1 191 . 1 . 1 39 39 ALA H H 1 9.564185014 0.002123322024 . . . . . . . 39 ALA H . 53285 1 192 . 1 . 1 39 39 ALA C C 13 173.3394661 0.002847632544 . . . . . . . 39 ALA C . 53285 1 193 . 1 . 1 39 39 ALA CA C 13 50.83133254 0.01547719375 . . . . . . . 39 ALA CA . 53285 1 194 . 1 . 1 39 39 ALA CB C 13 26.09882734 0.00899101184 . . . . . . . 39 ALA CB . 53285 1 195 . 1 . 1 39 39 ALA N N 15 131.3549508 0.02014248396 . . . . . . . 39 ALA N . 53285 1 196 . 1 . 1 40 40 GLU H H 1 8.939193422 0.001231251461 . . . . . . . 40 GLU H . 53285 1 197 . 1 . 1 40 40 GLU C C 13 174.8253765 0.004217217702 . . . . . . . 40 GLU C . 53285 1 198 . 1 . 1 40 40 GLU CA C 13 54.65361103 0.1087113027 . . . . . . . 40 GLU CA . 53285 1 199 . 1 . 1 40 40 GLU CB C 13 34.1531727 0.001046863918 . . . . . . . 40 GLU CB . 53285 1 200 . 1 . 1 40 40 GLU N N 15 118.4371127 0.008569821201 . . . . . . . 40 GLU N . 53285 1 201 . 1 . 1 41 41 LEU H H 1 8.92518435 0.001770003807 . . . . . . . 41 LEU H . 53285 1 202 . 1 . 1 41 41 LEU C C 13 175.9478108 0.008641614244 . . . . . . . 41 LEU C . 53285 1 203 . 1 . 1 41 41 LEU CA C 13 54.93702872 0.00689534659 . . . . . . . 41 LEU CA . 53285 1 204 . 1 . 1 41 41 LEU CB C 13 45.94046216 0.002853485191 . . . . . . . 41 LEU CB . 53285 1 205 . 1 . 1 41 41 LEU N N 15 125.8672429 0.01283862484 . . . . . . . 41 LEU N . 53285 1 206 . 1 . 1 42 42 ASP H H 1 9.646839458 0.001257066175 . . . . . . . 42 ASP H . 53285 1 207 . 1 . 1 42 42 ASP C C 13 175.8036735 0.003393632065 . . . . . . . 42 ASP C . 53285 1 208 . 1 . 1 42 42 ASP CA C 13 55.60644208 0.01624334473 . . . . . . . 42 ASP CA . 53285 1 209 . 1 . 1 42 42 ASP CB C 13 39.88173276 0.006740765931 . . . . . . . 42 ASP CB . 53285 1 210 . 1 . 1 42 42 ASP N N 15 129.6278007 0.009623686062 . . . . . . . 42 ASP N . 53285 1 211 . 1 . 1 43 43 GLY H H 1 9.160915134 0.00101797503 . . . . . . . 43 GLY H . 53285 1 212 . 1 . 1 43 43 GLY C C 13 173.8379406 0.002173292994 . . . . . . . 43 GLY C . 53285 1 213 . 1 . 1 43 43 GLY CA C 13 45.50224092 0.006778155486 . . . . . . . 43 GLY CA . 53285 1 214 . 1 . 1 43 43 GLY N N 15 104.8092756 0.01862824456 . . . . . . . 43 GLY N . 53285 1 215 . 1 . 1 44 44 LYS H H 1 7.919591658 0.002186441467 . . . . . . . 44 LYS H . 53285 1 216 . 1 . 1 44 44 LYS C C 13 174.0328622 0.004476679299 . . . . . . . 44 LYS C . 53285 1 217 . 1 . 1 44 44 LYS CA C 13 54.90561074 0.005981099231 . . . . . . . 44 LYS CA . 53285 1 218 . 1 . 1 44 44 LYS CB C 13 34.68326434 0.006245256971 . . . . . . . 44 LYS CB . 53285 1 219 . 1 . 1 44 44 LYS N N 15 122.5603588 0.005226581269 . . . . . . . 44 LYS N . 53285 1 220 . 1 . 1 45 45 GLU H H 1 8.443959977 0.002516411457 . . . . . . . 45 GLU H . 53285 1 221 . 1 . 1 45 45 GLU C C 13 177.0561875 0.0009575498037 . . . . . . . 45 GLU C . 53285 1 222 . 1 . 1 45 45 GLU CA C 13 53.83569651 0.006172271387 . . . . . . . 45 GLU CA . 53285 1 223 . 1 . 1 45 45 GLU CB C 13 33.6694125 0.003755542516 . . . . . . . 45 GLU CB . 53285 1 224 . 1 . 1 45 45 GLU N N 15 120.6290716 0.01359397953 . . . . . . . 45 GLU N . 53285 1 225 . 1 . 1 46 46 GLY H H 1 8.854901415 0.0007340776122 . . . . . . . 46 GLY H . 53285 1 226 . 1 . 1 46 46 GLY C C 13 170.7459709 0.001524330784 . . . . . . . 46 GLY C . 53285 1 227 . 1 . 1 46 46 GLY CA C 13 45.58505852 0.008423294267 . . . . . . . 46 GLY CA . 53285 1 228 . 1 . 1 46 46 GLY N N 15 107.9819923 0.02137539186 . . . . . . . 46 GLY N . 53285 1 229 . 1 . 1 47 47 LEU H H 1 9.24962297 0.001284893721 . . . . . . . 47 LEU H . 53285 1 230 . 1 . 1 47 47 LEU C C 13 177.6677573 0.003688814228 . . . . . . . 47 LEU C . 53285 1 231 . 1 . 1 47 47 LEU CA C 13 54.73999745 0.01394342817 . . . . . . . 47 LEU CA . 53285 1 232 . 1 . 1 47 47 LEU CB C 13 44.54735095 0.006458154987 . . . . . . . 47 LEU CB . 53285 1 233 . 1 . 1 47 47 LEU N N 15 120.5315035 0.012241535 . . . . . . . 47 LEU N . 53285 1 234 . 1 . 1 48 48 ILE H H 1 9.389280519 0.001708708045 . . . . . . . 48 ILE H . 53285 1 235 . 1 . 1 48 48 ILE C C 13 172.4318896 0 . . . . . . . 48 ILE C . 53285 1 236 . 1 . 1 48 48 ILE CA C 13 56.7884532 0 . . . . . . . 48 ILE CA . 53285 1 237 . 1 . 1 48 48 ILE CB C 13 41.03636207 0 . . . . . . . 48 ILE CB . 53285 1 238 . 1 . 1 48 48 ILE N N 15 112.5781992 0.01940287083 . . . . . . . 48 ILE N . 53285 1 239 . 1 . 1 49 49 PRO C C 13 178.8982918 0.002859771455 . . . . . . . 49 PRO C . 53285 1 240 . 1 . 1 49 49 PRO CA C 13 60.87509189 0.02161224638 . . . . . . . 49 PRO CA . 53285 1 241 . 1 . 1 49 49 PRO CB C 13 30.1813634 0 . . . . . . . 49 PRO CB . 53285 1 242 . 1 . 1 50 50 SER H H 1 7.859139568 0.0007459544035 . . . . . . . 50 SER H . 53285 1 243 . 1 . 1 50 50 SER C C 13 175.2024215 0 . . . . . . . 50 SER C . 53285 1 244 . 1 . 1 50 50 SER CA C 13 60.403131 0.01878924062 . . . . . . . 50 SER CA . 53285 1 245 . 1 . 1 50 50 SER CB C 13 62.40143127 0.008832627248 . . . . . . . 50 SER CB . 53285 1 246 . 1 . 1 50 50 SER N N 15 119.8618569 0.01907867528 . . . . . . . 50 SER N . 53285 1 247 . 1 . 1 51 51 ASN H H 1 8.357514877 0.001670086052 . . . . . . . 51 ASN H . 53285 1 248 . 1 . 1 51 51 ASN C C 13 175.9011957 0.003309182268 . . . . . . . 51 ASN C . 53285 1 249 . 1 . 1 51 51 ASN CA C 13 53.70758768 0.01550400242 . . . . . . . 51 ASN CA . 53285 1 250 . 1 . 1 51 51 ASN CB C 13 36.55341204 0.005447442834 . . . . . . . 51 ASN CB . 53285 1 251 . 1 . 1 51 51 ASN N N 15 115.1948099 0.0253067215 . . . . . . . 51 ASN N . 53285 1 252 . 1 . 1 52 52 TYR H H 1 7.717339496 0.001397302536 . . . . . . . 52 TYR H . 53285 1 253 . 1 . 1 52 52 TYR C C 13 174.8584105 0.003698420807 . . . . . . . 52 TYR C . 53285 1 254 . 1 . 1 52 52 TYR CA C 13 58.19683441 0.004747357987 . . . . . . . 52 TYR CA . 53285 1 255 . 1 . 1 52 52 TYR CB C 13 38.93233401 0.003266767557 . . . . . . . 52 TYR CB . 53285 1 256 . 1 . 1 52 52 TYR N N 15 119.0931431 0.01269001668 . . . . . . . 52 TYR N . 53285 1 257 . 1 . 1 53 53 ILE H H 1 7.219846492 0.002534393334 . . . . . . . 53 ILE H . 53285 1 258 . 1 . 1 53 53 ILE C C 13 173.8466695 0.003304749983 . . . . . . . 53 ILE C . 53285 1 259 . 1 . 1 53 53 ILE CA C 13 58.57193307 0.007251480604 . . . . . . . 53 ILE CA . 53285 1 260 . 1 . 1 53 53 ILE CB C 13 42.0164883 0.00744974652 . . . . . . . 53 ILE CB . 53285 1 261 . 1 . 1 53 53 ILE N N 15 110.8040463 0.01142700843 . . . . . . . 53 ILE N . 53285 1 262 . 1 . 1 54 54 GLU H H 1 8.741956024 0.002233446643 . . . . . . . 54 GLU H . 53285 1 263 . 1 . 1 54 54 GLU C C 13 175.7026573 0.002004335748 . . . . . . . 54 GLU C . 53285 1 264 . 1 . 1 54 54 GLU CA C 13 54.47104404 0.02696668923 . . . . . . . 54 GLU CA . 53285 1 265 . 1 . 1 54 54 GLU CB C 13 32.92141653 0.001861910015 . . . . . . . 54 GLU CB . 53285 1 266 . 1 . 1 54 54 GLU N N 15 120.3594674 0.01104857424 . . . . . . . 54 GLU N . 53285 1 267 . 1 . 1 55 55 MET H H 1 8.983018263 0.002162153168 . . . . . . . 55 MET H . 53285 1 268 . 1 . 1 55 55 MET C C 13 176.5426063 0.003094044608 . . . . . . . 55 MET C . 53285 1 269 . 1 . 1 55 55 MET CA C 13 55.34324696 0.005858569855 . . . . . . . 55 MET CA . 53285 1 270 . 1 . 1 55 55 MET CB C 13 31.74571127 0.008808266869 . . . . . . . 55 MET CB . 53285 1 271 . 1 . 1 55 55 MET N N 15 125.126715 0.02470927895 . . . . . . . 55 MET N . 53285 1 272 . 1 . 1 56 56 LYS H H 1 8.657536525 0.002002832737 . . . . . . . 56 LYS H . 53285 1 273 . 1 . 1 56 56 LYS C C 13 175.8493349 0.0007599533773 . . . . . . . 56 LYS C . 53285 1 274 . 1 . 1 56 56 LYS CA C 13 56.18197201 0 . . . . . . . 56 LYS CA . 53285 1 275 . 1 . 1 56 56 LYS CB C 13 33.08373973 0.03328861103 . . . . . . . 56 LYS CB . 53285 1 276 . 1 . 1 56 56 LYS N N 15 123.9891945 0.01068121953 . . . . . . . 56 LYS N . 53285 1 277 . 1 . 1 57 57 ASN H H 1 8.510330173 0.004273095713 . . . . . . . 57 ASN H . 53285 1 278 . 1 . 1 57 57 ASN C C 13 174.5144992 0 . . . . . . . 57 ASN C . 53285 1 279 . 1 . 1 57 57 ASN CA C 13 53.14484972 0 . . . . . . . 57 ASN CA . 53285 1 280 . 1 . 1 57 57 ASN CB C 13 39.3255229 0 . . . . . . . 57 ASN CB . 53285 1 281 . 1 . 1 57 57 ASN N N 15 121.2408467 0.06409722042 . . . . . . . 57 ASN N . 53285 1 282 . 1 . 1 58 58 HIS C C 13 173.754494 0.005955601349 . . . . . . . 58 HIS C . 53285 1 283 . 1 . 1 58 58 HIS CA C 13 55.59575083 0.004472576222 . . . . . . . 58 HIS CA . 53285 1 284 . 1 . 1 58 58 HIS CB C 13 30.40555158 0.0161676233 . . . . . . . 58 HIS CB . 53285 1 285 . 1 . 1 59 59 ASP H H 1 8.185043594 0.004407760392 . . . . . . . 59 ASP H . 53285 1 286 . 1 . 1 59 59 ASP C C 13 181.1270009 0 . . . . . . . 59 ASP C . 53285 1 287 . 1 . 1 59 59 ASP CA C 13 56.05439064 0 . . . . . . . 59 ASP CA . 53285 1 288 . 1 . 1 59 59 ASP CB C 13 42.04948891 0 . . . . . . . 59 ASP CB . 53285 1 289 . 1 . 1 59 59 ASP N N 15 127.0383994 0.01480091036 . . . . . . . 59 ASP N . 53285 1 290 . 2 . 1 2 2 GLU C C 13 175.8341575 0.001459798469 . . . . . . . 2 GLU C . 53285 1 291 . 2 . 1 2 2 GLU CA C 13 56.35157504 0.01483614405 . . . . . . . 2 GLU CA . 53285 1 292 . 2 . 1 2 2 GLU CB C 13 30.50172975 0.01194098792 . . . . . . . 2 GLU CB . 53285 1 293 . 2 . 1 3 3 ALA H H 1 8.484138576 0.002350658772 . . . . . . . 3 ALA H . 53285 1 294 . 2 . 1 3 3 ALA C C 13 177.4632574 0.002431568052 . . . . . . . 3 ALA C . 53285 1 295 . 2 . 1 3 3 ALA CA C 13 52.42826005 0.02011799484 . . . . . . . 3 ALA CA . 53285 1 296 . 2 . 1 3 3 ALA CB C 13 19.17676371 0.0009550616187 . . . . . . . 3 ALA CB . 53285 1 297 . 2 . 1 3 3 ALA N N 15 125.8865449 0.02104730325 . . . . . . . 3 ALA N . 53285 1 298 . 2 . 1 4 4 ILE H H 1 8.087324486 0.002434017247 . . . . . . . 4 ILE H . 53285 1 299 . 2 . 1 4 4 ILE C C 13 175.9108348 0.002378647284 . . . . . . . 4 ILE C . 53285 1 300 . 2 . 1 4 4 ILE CA C 13 60.95985905 0.01294631849 . . . . . . . 4 ILE CA . 53285 1 301 . 2 . 1 4 4 ILE CB C 13 38.84456385 0.0132359144 . . . . . . . 4 ILE CB . 53285 1 302 . 2 . 1 4 4 ILE N N 15 120.4639544 0.01605702373 . . . . . . . 4 ILE N . 53285 1 303 . 2 . 1 5 5 ALA H H 1 8.347017804 0.001487523957 . . . . . . . 5 ALA H . 53285 1 304 . 2 . 1 5 5 ALA C C 13 177.2888594 0.004822181356 . . . . . . . 5 ALA C . 53285 1 305 . 2 . 1 5 5 ALA CA C 13 52.26210213 0.03572710068 . . . . . . . 5 ALA CA . 53285 1 306 . 2 . 1 5 5 ALA CB C 13 19.31506258 0.007632456981 . . . . . . . 5 ALA CB . 53285 1 307 . 2 . 1 5 5 ALA N N 15 128.5736819 0.0264177734 . . . . . . . 5 ALA N . 53285 1 308 . 2 . 1 6 6 LYS H H 1 8.222732482 0.00176929283 . . . . . . . 6 LYS H . 53285 1 309 . 2 . 1 6 6 LYS C C 13 176.1969356 0.0155797439 . . . . . . . 6 LYS C . 53285 1 310 . 2 . 1 6 6 LYS CA C 13 56.17442822 0 . . . . . . . 6 LYS CA . 53285 1 311 . 2 . 1 6 6 LYS CB C 13 33.19489564 0 . . . . . . . 6 LYS CB . 53285 1 312 . 2 . 1 6 6 LYS N N 15 121.08842 0.02240999376 . . . . . . . 6 LYS N . 53285 1 313 . 2 . 1 7 7 HIS H H 1 8.20642762 0.0008273573521 . . . . . . . 7 HIS H . 53285 1 314 . 2 . 1 7 7 HIS C C 13 174.6648104 0 . . . . . . . 7 HIS C . 53285 1 315 . 2 . 1 7 7 HIS CA C 13 55.92217651 0 . . . . . . . 7 HIS CA . 53285 1 316 . 2 . 1 7 7 HIS N N 15 120.4304309 0.1084684133 . . . . . . . 7 HIS N . 53285 1 317 . 2 . 1 8 8 ASP H H 1 8.210088674 0.007819766355 . . . . . . . 8 ASP H . 53285 1 318 . 2 . 1 8 8 ASP C C 13 175.9087129 0.0004966217225 . . . . . . . 8 ASP C . 53285 1 319 . 2 . 1 8 8 ASP CA C 13 53.96557541 0.01649427507 . . . . . . . 8 ASP CA . 53285 1 320 . 2 . 1 8 8 ASP CB C 13 41.15120025 0.01533196261 . . . . . . . 8 ASP CB . 53285 1 321 . 2 . 1 8 8 ASP N N 15 121.9245888 0.0001572839976 . . . . . . . 8 ASP N . 53285 1 322 . 2 . 1 9 9 PHE H H 1 8.260670001 0.002051473637 . . . . . . . 9 PHE H . 53285 1 323 . 2 . 1 9 9 PHE C C 13 175.8842001 0.008415433997 . . . . . . . 9 PHE C . 53285 1 324 . 2 . 1 9 9 PHE CA C 13 58.04123969 0.007176743749 . . . . . . . 9 PHE CA . 53285 1 325 . 2 . 1 9 9 PHE CB C 13 39.31288363 0.01306924227 . . . . . . . 9 PHE CB . 53285 1 326 . 2 . 1 9 9 PHE N N 15 121.2125126 0.01372165557 . . . . . . . 9 PHE N . 53285 1 327 . 2 . 1 10 10 SER H H 1 8.245639375 0.001887417205 . . . . . . . 10 SER H . 53285 1 328 . 2 . 1 10 10 SER C C 13 174.1528968 0.001906304073 . . . . . . . 10 SER C . 53285 1 329 . 2 . 1 10 10 SER CA C 13 58.56650282 0.008229829281 . . . . . . . 10 SER CA . 53285 1 330 . 2 . 1 10 10 SER CB C 13 63.85258709 0.01833426182 . . . . . . . 10 SER CB . 53285 1 331 . 2 . 1 10 10 SER N N 15 117.439866 0.04816854862 . . . . . . . 10 SER N . 53285 1 332 . 2 . 1 11 11 ALA H H 1 8.242415694 0.001655707886 . . . . . . . 11 ALA H . 53285 1 333 . 2 . 1 11 11 ALA C C 13 177.8762359 0.006463670201 . . . . . . . 11 ALA C . 53285 1 334 . 2 . 1 11 11 ALA CA C 13 52.68097434 0.02478331798 . . . . . . . 11 ALA CA . 53285 1 335 . 2 . 1 11 11 ALA CB C 13 19.37167244 0.00501979255 . . . . . . . 11 ALA CB . 53285 1 336 . 2 . 1 11 11 ALA N N 15 126.147217 0.0262594102 . . . . . . . 11 ALA N . 53285 1 337 . 2 . 1 12 12 THR H H 1 8.110601077 0.001341138076 . . . . . . . 12 THR H . 53285 1 338 . 2 . 1 12 12 THR C C 13 174.514443 0 . . . . . . . 12 THR C . 53285 1 339 . 2 . 1 12 12 THR CA C 13 61.70055842 0.004034695618 . . . . . . . 12 THR CA . 53285 1 340 . 2 . 1 12 12 THR CB C 13 70.03811036 0.0216057392 . . . . . . . 12 THR CB . 53285 1 341 . 2 . 1 12 12 THR N N 15 112.8886279 0.01675440444 . . . . . . . 12 THR N . 53285 1 342 . 2 . 1 13 13 ALA H H 1 8.30757215 0.0009263866028 . . . . . . . 13 ALA H . 53285 1 343 . 2 . 1 13 13 ALA C C 13 177.7774086 0 . . . . . . . 13 ALA C . 53285 1 344 . 2 . 1 13 13 ALA CA C 13 52.84000886 0.01940915944 . . . . . . . 13 ALA CA . 53285 1 345 . 2 . 1 13 13 ALA CB C 13 19.2815056 0.006080909669 . . . . . . . 13 ALA CB . 53285 1 346 . 2 . 1 13 13 ALA N N 15 126.1662998 0.01361164027 . . . . . . . 13 ALA N . 53285 1 347 . 2 . 1 14 14 ASP H H 1 8.264169629 0.001027003015 . . . . . . . 14 ASP H . 53285 1 348 . 2 . 1 14 14 ASP C C 13 176.5507993 0.001697131976 . . . . . . . 14 ASP C . 53285 1 349 . 2 . 1 14 14 ASP CA C 13 54.93167386 0.03817420846 . . . . . . . 14 ASP CA . 53285 1 350 . 2 . 1 14 14 ASP CB C 13 41.11701022 0.006244710818 . . . . . . . 14 ASP CB . 53285 1 351 . 2 . 1 14 14 ASP N N 15 119.5155905 0.05932200586 . . . . . . . 14 ASP N . 53285 1 352 . 2 . 1 15 15 ASP H H 1 8.218540388 0.001093076253 . . . . . . . 15 ASP H . 53285 1 353 . 2 . 1 15 15 ASP C C 13 176.9989399 0.005733750135 . . . . . . . 15 ASP C . 53285 1 354 . 2 . 1 15 15 ASP CA C 13 54.89044969 0.01121361228 . . . . . . . 15 ASP CA . 53285 1 355 . 2 . 1 15 15 ASP CB C 13 41.09581498 0.0202412951 . . . . . . . 15 ASP CB . 53285 1 356 . 2 . 1 15 15 ASP N N 15 120.5790124 0.01342902855 . . . . . . . 15 ASP N . 53285 1 357 . 2 . 1 16 16 GLU H H 1 8.34444195 0.0007106301625 . . . . . . . 16 GLU H . 53285 1 358 . 2 . 1 16 16 GLU C C 13 177.5516748 0.005195929956 . . . . . . . 16 GLU C . 53285 1 359 . 2 . 1 16 16 GLU CA C 13 57.96114375 0.0231437514 . . . . . . . 16 GLU CA . 53285 1 360 . 2 . 1 16 16 GLU CB C 13 29.82680592 0.002090750826 . . . . . . . 16 GLU CB . 53285 1 361 . 2 . 1 16 16 GLU N N 15 121.1224495 0.02109766101 . . . . . . . 16 GLU N . 53285 1 362 . 2 . 1 17 17 LEU H H 1 8.122657078 0.001376855084 . . . . . . . 17 LEU H . 53285 1 363 . 2 . 1 17 17 LEU C C 13 178.5021813 0.003634167407 . . . . . . . 17 LEU C . 53285 1 364 . 2 . 1 17 17 LEU CA C 13 56.4438057 0.008314826039 . . . . . . . 17 LEU CA . 53285 1 365 . 2 . 1 17 17 LEU CB C 13 41.74985892 0.02979516849 . . . . . . . 17 LEU CB . 53285 1 366 . 2 . 1 17 17 LEU N N 15 120.8146423 0.01028879818 . . . . . . . 17 LEU N . 53285 1 367 . 2 . 1 18 18 SER H H 1 8.091326938 0.001657934826 . . . . . . . 18 SER H . 53285 1 368 . 2 . 1 18 18 SER C C 13 175.445284 0 . . . . . . . 18 SER C . 53285 1 369 . 2 . 1 18 18 SER CA C 13 59.97232464 0.005925999486 . . . . . . . 18 SER CA . 53285 1 370 . 2 . 1 18 18 SER CB C 13 63.27427482 0.01207420918 . . . . . . . 18 SER CB . 53285 1 371 . 2 . 1 18 18 SER N N 15 115.143194 0.03094587566 . . . . . . . 18 SER N . 53285 1 372 . 2 . 1 19 19 PHE H H 1 8.048503208 0.001316105147 . . . . . . . 19 PHE H . 53285 1 373 . 2 . 1 19 19 PHE C C 13 176.5758208 0.004593165206 . . . . . . . 19 PHE C . 53285 1 374 . 2 . 1 19 19 PHE CA C 13 58.99519483 0.005140018632 . . . . . . . 19 PHE CA . 53285 1 375 . 2 . 1 19 19 PHE CB C 13 38.99590374 0.005276126512 . . . . . . . 19 PHE CB . 53285 1 376 . 2 . 1 19 19 PHE N N 15 121.5906301 0.01608361106 . . . . . . . 19 PHE N . 53285 1 377 . 2 . 1 20 20 ARG H H 1 8.086078078 0.001176153884 . . . . . . . 20 ARG H . 53285 1 378 . 2 . 1 20 20 ARG C C 13 177.0095189 0.0004178182033 . . . . . . . 20 ARG C . 53285 1 379 . 2 . 1 20 20 ARG CA C 13 57.2362333 0.0446686034 . . . . . . . 20 ARG CA . 53285 1 380 . 2 . 1 20 20 ARG CB C 13 30.40305471 0.01119183411 . . . . . . . 20 ARG CB . 53285 1 381 . 2 . 1 20 20 ARG N N 15 120.9272135 0.093339157 . . . . . . . 20 ARG N . 53285 1 382 . 2 . 1 21 21 LYS H H 1 8.117612831 0.0006483777916 . . . . . . . 21 LYS H . 53285 1 383 . 2 . 1 21 21 LYS C C 13 177.3400476 0.001518220757 . . . . . . . 21 LYS C . 53285 1 384 . 2 . 1 21 21 LYS CA C 13 57.57969299 0.02155462709 . . . . . . . 21 LYS CA . 53285 1 385 . 2 . 1 21 21 LYS CB C 13 32.79801939 0.02568483292 . . . . . . . 21 LYS CB . 53285 1 386 . 2 . 1 21 21 LYS N N 15 120.461494 0.0000019 . . . . . . . 21 LYS N . 53285 1 387 . 2 . 1 22 22 THR H H 1 7.983533186 0.001383254321 . . . . . . . 22 THR H . 53285 1 388 . 2 . 1 22 22 THR C C 13 174.9123897 0.01062877072 . . . . . . . 22 THR C . 53285 1 389 . 2 . 1 22 22 THR CA C 13 63.08186227 0.001843056486 . . . . . . . 22 THR CA . 53285 1 390 . 2 . 1 22 22 THR CB C 13 69.57528379 0.03220570205 . . . . . . . 22 THR CB . 53285 1 391 . 2 . 1 22 22 THR N N 15 113.8848107 0.02722332742 . . . . . . . 22 THR N . 53285 1 392 . 2 . 1 23 23 GLN H H 1 8.143299802 0.002675047126 . . . . . . . 23 GLN H . 53285 1 393 . 2 . 1 23 23 GLN C C 13 176.2181684 0.01236557273 . . . . . . . 23 GLN C . 53285 1 394 . 2 . 1 23 23 GLN CA C 13 56.45359797 0.03178808376 . . . . . . . 23 GLN CA . 53285 1 395 . 2 . 1 23 23 GLN CB C 13 29.27580522 0.02336587107 . . . . . . . 23 GLN CB . 53285 1 396 . 2 . 1 23 23 GLN N N 15 122.1357229 0.02692866091 . . . . . . . 23 GLN N . 53285 1 397 . 2 . 1 24 24 ILE H H 1 8.03294926 0.001985404041 . . . . . . . 24 ILE H . 53285 1 398 . 2 . 1 24 24 ILE C C 13 176.3424852 0.003043689194 . . . . . . . 24 ILE C . 53285 1 399 . 2 . 1 24 24 ILE CA C 13 61.86396994 0.004317131739 . . . . . . . 24 ILE CA . 53285 1 400 . 2 . 1 24 24 ILE CB C 13 38.40516851 0.004776424213 . . . . . . . 24 ILE CB . 53285 1 401 . 2 . 1 24 24 ILE N N 15 121.5480351 0.01160705567 . . . . . . . 24 ILE N . 53285 1 402 . 2 . 1 25 25 LEU H H 1 8.135156982 0.001438052616 . . . . . . . 25 LEU H . 53285 1 403 . 2 . 1 25 25 LEU C C 13 177.234144 0.006190402759 . . . . . . . 25 LEU C . 53285 1 404 . 2 . 1 25 25 LEU CA C 13 55.66199999 0.02272611658 . . . . . . . 25 LEU CA . 53285 1 405 . 2 . 1 25 25 LEU CB C 13 42.24490295 0.007855092849 . . . . . . . 25 LEU CB . 53285 1 406 . 2 . 1 25 25 LEU N N 15 124.8636809 0.03691956367 . . . . . . . 25 LEU N . 53285 1 407 . 2 . 1 26 26 LYS H H 1 8.090870093 0.0009909348111 . . . . . . . 26 LYS H . 53285 1 408 . 2 . 1 26 26 LYS C C 13 176.5537326 0.0009641435094 . . . . . . . 26 LYS C . 53285 1 409 . 2 . 1 26 26 LYS CA C 13 56.67615407 0.02882593311 . . . . . . . 26 LYS CA . 53285 1 410 . 2 . 1 26 26 LYS CB C 13 32.955865 0.006914489688 . . . . . . . 26 LYS CB . 53285 1 411 . 2 . 1 26 26 LYS N N 15 121.8619972 0.02514235475 . . . . . . . 26 LYS N . 53285 1 412 . 2 . 1 27 27 ILE H H 1 8.017082353 0.001233846715 . . . . . . . 27 ILE H . 53285 1 413 . 2 . 1 27 27 ILE C C 13 176.3760951 0.001902567593 . . . . . . . 27 ILE C . 53285 1 414 . 2 . 1 27 27 ILE CA C 13 61.52235878 0.01257590164 . . . . . . . 27 ILE CA . 53285 1 415 . 2 . 1 27 27 ILE CB C 13 38.49749822 0.01337216244 . . . . . . . 27 ILE CB . 53285 1 416 . 2 . 1 27 27 ILE N N 15 121.9923636 0.01253308235 . . . . . . . 27 ILE N . 53285 1 417 . 2 . 1 28 28 LEU H H 1 8.22996095 0.001753208006 . . . . . . . 28 LEU H . 53285 1 418 . 2 . 1 28 28 LEU C C 13 176.8408553 0.00191904582 . . . . . . . 28 LEU C . 53285 1 419 . 2 . 1 28 28 LEU CA C 13 55.37279521 0.02529544384 . . . . . . . 28 LEU CA . 53285 1 420 . 2 . 1 28 28 LEU CB C 13 42.45245425 0.0368075182 . . . . . . . 28 LEU CB . 53285 1 421 . 2 . 1 28 28 LEU N N 15 125.1767782 0.01874973747 . . . . . . . 28 LEU N . 53285 1 422 . 2 . 1 29 29 ASN H H 1 8.364296649 0.002762088024 . . . . . . . 29 ASN H . 53285 1 423 . 2 . 1 29 29 ASN C C 13 175.1706582 0.002066192135 . . . . . . . 29 ASN C . 53285 1 424 . 2 . 1 29 29 ASN CA C 13 53.30803707 0.04564106621 . . . . . . . 29 ASN CA . 53285 1 425 . 2 . 1 29 29 ASN CB C 13 38.74315376 0.005721689134 . . . . . . . 29 ASN CB . 53285 1 426 . 2 . 1 29 29 ASN N N 15 119.0256315 0.04470553081 . . . . . . . 29 ASN N . 53285 1 427 . 2 . 1 30 30 MET H H 1 8.33911049 0.001520661046 . . . . . . . 30 MET H . 53285 1 428 . 2 . 1 30 30 MET C C 13 176.3631806 0.005445038732 . . . . . . . 30 MET C . 53285 1 429 . 2 . 1 30 30 MET CA C 13 55.90300355 0.02597475574 . . . . . . . 30 MET CA . 53285 1 430 . 2 . 1 30 30 MET CB C 13 32.82449104 0.01982641572 . . . . . . . 30 MET CB . 53285 1 431 . 2 . 1 30 30 MET N N 15 120.6390781 0.03147183369 . . . . . . . 30 MET N . 53285 1 432 . 2 . 1 31 31 GLU H H 1 8.41620591 0.001757793108 . . . . . . . 31 GLU H . 53285 1 433 . 2 . 1 31 31 GLU C C 13 176.3066636 0.007119292407 . . . . . . . 31 GLU C . 53285 1 434 . 2 . 1 31 31 GLU CA C 13 56.93770133 0.01324971942 . . . . . . . 31 GLU CA . 53285 1 435 . 2 . 1 31 31 GLU CB C 13 30.11958057 0.01162095064 . . . . . . . 31 GLU CB . 53285 1 436 . 2 . 1 31 31 GLU N N 15 120.694025 0.02951931902 . . . . . . . 31 GLU N . 53285 1 437 . 2 . 1 32 32 ASP H H 1 8.17197358 0.001420089957 . . . . . . . 32 ASP H . 53285 1 438 . 2 . 1 32 32 ASP C C 13 176.0818279 0.005441774955 . . . . . . . 32 ASP C . 53285 1 439 . 2 . 1 32 32 ASP CA C 13 54.42803438 0.009498511643 . . . . . . . 32 ASP CA . 53285 1 440 . 2 . 1 32 32 ASP CB C 13 41.41052391 0.0433362554 . . . . . . . 32 ASP CB . 53285 1 441 . 2 . 1 32 32 ASP N N 15 120.6032842 0.01464752117 . . . . . . . 32 ASP N . 53285 1 442 . 2 . 1 33 33 ASP H H 1 8.230889609 0.001494916356 . . . . . . . 33 ASP H . 53285 1 443 . 2 . 1 33 33 ASP C C 13 176.9257405 0.0023231154 . . . . . . . 33 ASP C . 53285 1 444 . 2 . 1 33 33 ASP CA C 13 54.44056122 0.0324248044 . . . . . . . 33 ASP CA . 53285 1 445 . 2 . 1 33 33 ASP CB C 13 41.07200317 0.01081115094 . . . . . . . 33 ASP CB . 53285 1 446 . 2 . 1 33 33 ASP N N 15 121.5477398 0.0003152928637 . . . . . . . 33 ASP N . 53285 1 447 . 2 . 1 34 34 SER H H 1 8.350792211 0.0009726204771 . . . . . . . 34 SER H . 53285 1 448 . 2 . 1 34 34 SER C C 13 174.9854317 0.01406283102 . . . . . . . 34 SER C . 53285 1 449 . 2 . 1 34 34 SER CA C 13 59.63440825 0.00190930838 . . . . . . . 34 SER CA . 53285 1 450 . 2 . 1 34 34 SER CB C 13 63.54560622 0.01318489802 . . . . . . . 34 SER CB . 53285 1 451 . 2 . 1 34 34 SER N N 15 116.4256588 0.02663991746 . . . . . . . 34 SER N . 53285 1 452 . 2 . 1 35 35 ASN H H 1 8.3659451 0.001823657945 . . . . . . . 35 ASN H . 53285 1 453 . 2 . 1 35 35 ASN C C 13 175.3758083 0.002437569166 . . . . . . . 35 ASN C . 53285 1 454 . 2 . 1 35 35 ASN CA C 13 53.80558462 0.002878339734 . . . . . . . 35 ASN CA . 53285 1 455 . 2 . 1 35 35 ASN CB C 13 38.78380705 0.006741303365 . . . . . . . 35 ASN CB . 53285 1 456 . 2 . 1 35 35 ASN N N 15 119.862241 0.008110323154 . . . . . . . 35 ASN N . 53285 1 457 . 2 . 1 36 36 TRP H H 1 7.856242891 0.001751141105 . . . . . . . 36 TRP H . 53285 1 458 . 2 . 1 36 36 TRP HE1 H 1 10.13194305 0 . . . . . . . 36 TRP HE1 . 53285 1 459 . 2 . 1 36 36 TRP C C 13 176.0619576 0.001101831904 . . . . . . . 36 TRP C . 53285 1 460 . 2 . 1 36 36 TRP CA C 13 57.71745532 0.006634906221 . . . . . . . 36 TRP CA . 53285 1 461 . 2 . 1 36 36 TRP CB C 13 29.36572121 0.008326992603 . . . . . . . 36 TRP CB . 53285 1 462 . 2 . 1 36 36 TRP N N 15 120.6708832 0.01326927269 . . . . . . . 36 TRP N . 53285 1 463 . 2 . 1 36 36 TRP NE1 N 15 129.380941 0 . . . . . . . 36 TRP NE1 . 53285 1 464 . 2 . 1 37 37 TYR H H 1 7.756881011 0.001626385376 . . . . . . . 37 TYR H . 53285 1 465 . 2 . 1 37 37 TYR C C 13 175.430311 0.004348828917 . . . . . . . 37 TYR C . 53285 1 466 . 2 . 1 37 37 TYR CA C 13 58.31652187 0.0207275693 . . . . . . . 37 TYR CA . 53285 1 467 . 2 . 1 37 37 TYR CB C 13 38.42998778 0.01986872383 . . . . . . . 37 TYR CB . 53285 1 468 . 2 . 1 37 37 TYR N N 15 120.884169 0.04809890722 . . . . . . . 37 TYR N . 53285 1 469 . 2 . 1 38 38 ARG H H 1 7.801026652 0.001416195329 . . . . . . . 38 ARG H . 53285 1 470 . 2 . 1 38 38 ARG C C 13 175.7173977 0.002054172859 . . . . . . . 38 ARG C . 53285 1 471 . 2 . 1 38 38 ARG CA C 13 55.87780217 0.008567477025 . . . . . . . 38 ARG CA . 53285 1 472 . 2 . 1 38 38 ARG CB C 13 30.78876805 0.023860319 . . . . . . . 38 ARG CB . 53285 1 473 . 2 . 1 38 38 ARG N N 15 122.8880977 0.03502570052 . . . . . . . 38 ARG N . 53285 1 474 . 2 . 1 39 39 ALA H H 1 8.136251539 0.002013983741 . . . . . . . 39 ALA H . 53285 1 475 . 2 . 1 39 39 ALA C C 13 178.0968578 0.003607461909 . . . . . . . 39 ALA C . 53285 1 476 . 2 . 1 39 39 ALA CA C 13 53.08478451 0.01346085148 . . . . . . . 39 ALA CA . 53285 1 477 . 2 . 1 39 39 ALA CB C 13 19.11516579 0.0137443057 . . . . . . . 39 ALA CB . 53285 1 478 . 2 . 1 39 39 ALA N N 15 125.1435566 0.01574684287 . . . . . . . 39 ALA N . 53285 1 479 . 2 . 1 40 40 GLU H H 1 8.419991669 0.001681444029 . . . . . . . 40 GLU H . 53285 1 480 . 2 . 1 40 40 GLU C C 13 176.8373633 0.005343178728 . . . . . . . 40 GLU C . 53285 1 481 . 2 . 1 40 40 GLU CA C 13 56.97682478 0.008021386083 . . . . . . . 40 GLU CA . 53285 1 482 . 2 . 1 40 40 GLU CB C 13 29.86501396 0.01273912403 . . . . . . . 40 GLU CB . 53285 1 483 . 2 . 1 40 40 GLU N N 15 119.1627053 0.03938956731 . . . . . . . 40 GLU N . 53285 1 484 . 2 . 1 41 41 LEU H H 1 8.075742059 0.001721419229 . . . . . . . 41 LEU H . 53285 1 485 . 2 . 1 41 41 LEU C C 13 177.3673144 0.005728082334 . . . . . . . 41 LEU C . 53285 1 486 . 2 . 1 41 41 LEU CA C 13 55.3787571 0.03584193178 . . . . . . . 41 LEU CA . 53285 1 487 . 2 . 1 41 41 LEU CB C 13 42.26623986 0.008230149746 . . . . . . . 41 LEU CB . 53285 1 488 . 2 . 1 41 41 LEU N N 15 121.9045038 0.01965996562 . . . . . . . 41 LEU N . 53285 1 489 . 2 . 1 42 42 ASP H H 1 8.236238948 0.001492939415 . . . . . . . 42 ASP H . 53285 1 490 . 2 . 1 42 42 ASP C C 13 176.9923623 0.00605673145 . . . . . . . 42 ASP C . 53285 1 491 . 2 . 1 42 42 ASP CA C 13 54.6946929 0.00313823615 . . . . . . . 42 ASP CA . 53285 1 492 . 2 . 1 42 42 ASP CB C 13 41.22508566 0.007758346126 . . . . . . . 42 ASP CB . 53285 1 493 . 2 . 1 42 42 ASP N N 15 120.5058317 0.04116994322 . . . . . . . 42 ASP N . 53285 1 494 . 2 . 1 43 43 GLY H H 1 8.345322569 0.002297637868 . . . . . . . 43 GLY H . 53285 1 495 . 2 . 1 43 43 GLY C C 13 174.736287 0.005358120846 . . . . . . . 43 GLY C . 53285 1 496 . 2 . 1 43 43 GLY CA C 13 45.74694521 0.007325751484 . . . . . . . 43 GLY CA . 53285 1 497 . 2 . 1 43 43 GLY N N 15 109.2903449 0.02183178428 . . . . . . . 43 GLY N . 53285 1 498 . 2 . 1 44 44 LYS H H 1 8.125966528 0.001175788816 . . . . . . . 44 LYS H . 53285 1 499 . 2 . 1 44 44 LYS C C 13 176.8273198 0.001532308622 . . . . . . . 44 LYS C . 53285 1 500 . 2 . 1 44 44 LYS CA C 13 56.40452885 0.03040740901 . . . . . . . 44 LYS CA . 53285 1 501 . 2 . 1 44 44 LYS CB C 13 32.82057701 0.0172748024 . . . . . . . 44 LYS CB . 53285 1 502 . 2 . 1 44 44 LYS N N 15 120.4614575 0.005228983145 . . . . . . . 44 LYS N . 53285 1 503 . 2 . 1 45 45 GLU H H 1 8.537052995 0.001402800926 . . . . . . . 45 GLU H . 53285 1 504 . 2 . 1 45 45 GLU C C 13 177.0530747 0.005364358266 . . . . . . . 45 GLU C . 53285 1 505 . 2 . 1 45 45 GLU CA C 13 57.18900279 0.01535666121 . . . . . . . 45 GLU CA . 53285 1 506 . 2 . 1 45 45 GLU CB C 13 29.98855846 0.004562891654 . . . . . . . 45 GLU CB . 53285 1 507 . 2 . 1 45 45 GLU N N 15 121.2090761 0.01198227798 . . . . . . . 45 GLU N . 53285 1 508 . 2 . 1 46 46 GLY H H 1 8.375872474 0.001082197728 . . . . . . . 46 GLY H . 53285 1 509 . 2 . 1 46 46 GLY C C 13 173.8769875 0.004024620868 . . . . . . . 46 GLY C . 53285 1 510 . 2 . 1 46 46 GLY CA C 13 45.30531466 0.006745928747 . . . . . . . 46 GLY CA . 53285 1 511 . 2 . 1 46 46 GLY N N 15 109.5155041 0.02452477643 . . . . . . . 46 GLY N . 53285 1 512 . 2 . 1 47 47 LEU H H 1 7.972157192 0.002240653858 . . . . . . . 47 LEU H . 53285 1 513 . 2 . 1 47 47 LEU C C 13 177.0641588 0.0035907625 . . . . . . . 47 LEU C . 53285 1 514 . 2 . 1 47 47 LEU CA C 13 55.12524124 0.01420874267 . . . . . . . 47 LEU CA . 53285 1 515 . 2 . 1 47 47 LEU CB C 13 42.46772653 0.01433528584 . . . . . . . 47 LEU CB . 53285 1 516 . 2 . 1 47 47 LEU N N 15 121.3613869 0.006718887814 . . . . . . . 47 LEU N . 53285 1 517 . 2 . 1 48 48 ILE H H 1 8.158114484 0.00185019603 . . . . . . . 48 ILE H . 53285 1 518 . 2 . 1 48 48 ILE C C 13 174.6102963 0 . . . . . . . 48 ILE C . 53285 1 519 . 2 . 1 48 48 ILE CA C 13 58.48198184 0 . . . . . . . 48 ILE CA . 53285 1 520 . 2 . 1 48 48 ILE CB C 13 38.56957106 0 . . . . . . . 48 ILE CB . 53285 1 521 . 2 . 1 48 48 ILE N N 15 123.3164297 0.05490145677 . . . . . . . 48 ILE N . 53285 1 522 . 2 . 1 49 49 PRO C C 13 177.1067239 0.0003131945443 . . . . . . . 49 PRO C . 53285 1 523 . 2 . 1 49 49 PRO CA C 13 63.38211468 0 . . . . . . . 49 PRO CA . 53285 1 524 . 2 . 1 49 49 PRO CB C 13 32.22618159 0 . . . . . . . 49 PRO CB . 53285 1 525 . 2 . 1 50 50 SER H H 1 8.409349454 0.0009965040929 . . . . . . . 50 SER H . 53285 1 526 . 2 . 1 50 50 SER C C 13 174.47115 0 . . . . . . . 50 SER C . 53285 1 527 . 2 . 1 50 50 SER CA C 13 58.88393399 0 . . . . . . . 50 SER CA . 53285 1 528 . 2 . 1 50 50 SER CB C 13 63.67894616 0 . . . . . . . 50 SER CB . 53285 1 529 . 2 . 1 50 50 SER N N 15 115.9105625 0.02118798663 . . . . . . . 50 SER N . 53285 1 530 . 2 . 1 51 51 ASN C C 13 174.7835065 0.004654276163 . . . . . . . 51 ASN C . 53285 1 531 . 2 . 1 51 51 ASN CA C 13 53.22071216 0.004086269152 . . . . . . . 51 ASN CA . 53285 1 532 . 2 . 1 51 51 ASN CB C 13 38.61806227 0 . . . . . . . 51 ASN CB . 53285 1 533 . 2 . 1 52 52 TYR H H 1 8.026384095 0.001483999631 . . . . . . . 52 TYR H . 53285 1 534 . 2 . 1 52 52 TYR C C 13 175.4585788 0.00496637765 . . . . . . . 52 TYR C . 53285 1 535 . 2 . 1 52 52 TYR CA C 13 58.46021336 0.02020041927 . . . . . . . 52 TYR CA . 53285 1 536 . 2 . 1 52 52 TYR CB C 13 38.74601361 0.0112497402 . . . . . . . 52 TYR CB . 53285 1 537 . 2 . 1 52 52 TYR N N 15 120.6299727 0.01261428108 . . . . . . . 52 TYR N . 53285 1 538 . 2 . 1 53 53 ILE H H 1 7.819550572 0.001760138704 . . . . . . . 53 ILE H . 53285 1 539 . 2 . 1 53 53 ILE C C 13 175.5336156 0.005266607158 . . . . . . . 53 ILE C . 53285 1 540 . 2 . 1 53 53 ILE CA C 13 60.9566141 0.02253197015 . . . . . . . 53 ILE CA . 53285 1 541 . 2 . 1 53 53 ILE CB C 13 38.92678003 0.0764005212 . . . . . . . 53 ILE CB . 53285 1 542 . 2 . 1 53 53 ILE N N 15 123.3299526 0.09084053936 . . . . . . . 53 ILE N . 53285 1 543 . 2 . 1 54 54 GLU H H 1 8.271534535 0.001568302553 . . . . . . . 54 GLU H . 53285 1 544 . 2 . 1 54 54 GLU C C 13 176.2903682 0.003669424004 . . . . . . . 54 GLU C . 53285 1 545 . 2 . 1 54 54 GLU CA C 13 56.56166617 0.00811133939 . . . . . . . 54 GLU CA . 53285 1 546 . 2 . 1 54 54 GLU CB C 13 30.306744 0.0004419139655 . . . . . . . 54 GLU CB . 53285 1 547 . 2 . 1 54 54 GLU N N 15 124.6862161 0.02345079404 . . . . . . . 54 GLU N . 53285 1 548 . 2 . 1 55 55 MET H H 1 8.319351701 0.002444289375 . . . . . . . 55 MET H . 53285 1 549 . 2 . 1 55 55 MET C C 13 175.9870166 0.003376416543 . . . . . . . 55 MET C . 53285 1 550 . 2 . 1 55 55 MET CA C 13 55.42664126 0.00363524594 . . . . . . . 55 MET CA . 53285 1 551 . 2 . 1 55 55 MET CB C 13 32.87286479 0.03352899948 . . . . . . . 55 MET CB . 53285 1 552 . 2 . 1 55 55 MET N N 15 122.6591026 0.01735215154 . . . . . . . 55 MET N . 53285 1 553 . 2 . 1 56 56 LYS H H 1 8.298219709 0.001882539951 . . . . . . . 56 LYS H . 53285 1 554 . 2 . 1 56 56 LYS C C 13 176.055311 0 . . . . . . . 56 LYS C . 53285 1 555 . 2 . 1 56 56 LYS CA C 13 56.16696426 0 . . . . . . . 56 LYS CA . 53285 1 556 . 2 . 1 56 56 LYS CB C 13 33.05923718 0 . . . . . . . 56 LYS CB . 53285 1 557 . 2 . 1 56 56 LYS N N 15 122.6627268 0.01015847095 . . . . . . . 56 LYS N . 53285 1 558 . 2 . 1 58 58 HIS C C 13 173.729045 0 . . . . . . . 58 HIS C . 53285 1 559 . 2 . 1 59 59 ASP H H 1 8.181667102 0.006945768171 . . . . . . . 59 ASP H . 53285 1 560 . 2 . 1 59 59 ASP C C 13 181.1279599 0 . . . . . . . 59 ASP C . 53285 1 561 . 2 . 1 59 59 ASP CA C 13 56.03350983 0 . . . . . . . 59 ASP CA . 53285 1 562 . 2 . 1 59 59 ASP CB C 13 42.04830116 0 . . . . . . . 59 ASP CB . 53285 1 563 . 2 . 1 59 59 ASP N N 15 127.0142091 0.01434749664 . . . . . . . 59 ASP N . 53285 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53285 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name SH3_1MChGlu_assignF _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 ; Backbone 1H, 13C, and 15N chemical shift assignments for the folded drkN SH3 protein in 1M [Ch][Glu] aqueous-Ionic Liquid, pH 7.1, 600 MHz, 298 K ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53285 2 2 '3D HNCACB' . . . 53285 2 3 '3D HN(CO)CACB' . . . 53285 2 4 '3D HNCO' . . . 53285 2 5 '3D HN(CA)CO' . . . 53285 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53285 2 2 $software_2 . . 53285 2 3 $software_3 . . 53285 2 4 $software_4 . . 53285 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 173.32486 0.01885827212 . . . . . . . 1 MET C . 53285 2 2 . 1 . 1 1 1 MET CA C 13 55.56390528 0 . . . . . . . 1 MET CA . 53285 2 3 . 1 . 1 1 1 MET CB C 13 34.20808592 0 . . . . . . . 1 MET CB . 53285 2 4 . 1 . 1 2 2 GLU H H 1 8.860951996 0.002709690817 . . . . . . . 2 GLU H . 53285 2 5 . 1 . 1 2 2 GLU C C 13 174.1336762 0.008040895257 . . . . . . . 2 GLU C . 53285 2 6 . 1 . 1 2 2 GLU CA C 13 55.31466247 0.06334558991 . . . . . . . 2 GLU CA . 53285 2 7 . 1 . 1 2 2 GLU CB C 13 34.06884664 0.02931850303 . . . . . . . 2 GLU CB . 53285 2 8 . 1 . 1 2 2 GLU N N 15 124.6753197 0.02258924426 . . . . . . . 2 GLU N . 53285 2 9 . 1 . 1 3 3 ALA H H 1 8.972672817 0.001618753197 . . . . . . . 3 ALA H . 53285 2 10 . 1 . 1 3 3 ALA C C 13 174.4017819 0.00647166258 . . . . . . . 3 ALA C . 53285 2 11 . 1 . 1 3 3 ALA CA C 13 50.38369293 0.01859717795 . . . . . . . 3 ALA CA . 53285 2 12 . 1 . 1 3 3 ALA CB C 13 25.06718278 0.02071790989 . . . . . . . 3 ALA CB . 53285 2 13 . 1 . 1 3 3 ALA N N 15 122.0903933 0.02591148442 . . . . . . . 3 ALA N . 53285 2 14 . 1 . 1 4 4 ILE H H 1 8.875724871 0.001923102105 . . . . . . . 4 ILE H . 53285 2 15 . 1 . 1 4 4 ILE C C 13 175.9987488 0.01307177239 . . . . . . . 4 ILE C . 53285 2 16 . 1 . 1 4 4 ILE CA C 13 59.20252121 0.04943618967 . . . . . . . 4 ILE CA . 53285 2 17 . 1 . 1 4 4 ILE CB C 13 41.02493573 0.0335643785 . . . . . . . 4 ILE CB . 53285 2 18 . 1 . 1 4 4 ILE N N 15 119.0534028 0.01180895447 . . . . . . . 4 ILE N . 53285 2 19 . 1 . 1 5 5 ALA H H 1 8.79506969 0.001402801772 . . . . . . . 5 ALA H . 53285 2 20 . 1 . 1 5 5 ALA C C 13 178.8688931 0.007478361552 . . . . . . . 5 ALA C . 53285 2 21 . 1 . 1 5 5 ALA CA C 13 52.91503707 0.04935141447 . . . . . . . 5 ALA CA . 53285 2 22 . 1 . 1 5 5 ALA CB C 13 21.37630901 0.02884411668 . . . . . . . 5 ALA CB . 53285 2 23 . 1 . 1 5 5 ALA N N 15 128.1814904 0.03463413763 . . . . . . . 5 ALA N . 53285 2 24 . 1 . 1 6 6 LYS H H 1 9.355409161 0.001455132855 . . . . . . . 6 LYS H . 53285 2 25 . 1 . 1 6 6 LYS C C 13 174.3073948 0.006269608436 . . . . . . . 6 LYS C . 53285 2 26 . 1 . 1 6 6 LYS CA C 13 56.18187874 0.02325368133 . . . . . . . 6 LYS CA . 53285 2 27 . 1 . 1 6 6 LYS CB C 13 33.11385885 0.02847189992 . . . . . . . 6 LYS CB . 53285 2 28 . 1 . 1 6 6 LYS N N 15 126.18098 0.02871019247 . . . . . . . 6 LYS N . 53285 2 29 . 1 . 1 7 7 HIS H H 1 7.511073261 0.001301986299 . . . . . . . 7 HIS H . 53285 2 30 . 1 . 1 7 7 HIS C C 13 172.9463187 0.001557379066 . . . . . . . 7 HIS C . 53285 2 31 . 1 . 1 7 7 HIS CA C 13 53.80178591 0.023767876 . . . . . . . 7 HIS CA . 53285 2 32 . 1 . 1 7 7 HIS CB C 13 34.96734557 0.00410445915 . . . . . . . 7 HIS CB . 53285 2 33 . 1 . 1 7 7 HIS N N 15 114.1660879 0.03575314501 . . . . . . . 7 HIS N . 53285 2 34 . 1 . 1 8 8 ASP H H 1 8.654330071 0.00146715815 . . . . . . . 8 ASP H . 53285 2 35 . 1 . 1 8 8 ASP C C 13 175.7626939 0.01206717015 . . . . . . . 8 ASP C . 53285 2 36 . 1 . 1 8 8 ASP CA C 13 54.94135105 0.02730003711 . . . . . . . 8 ASP CA . 53285 2 37 . 1 . 1 8 8 ASP CB C 13 41.97859057 0.07491681079 . . . . . . . 8 ASP CB . 53285 2 38 . 1 . 1 8 8 ASP N N 15 119.4604874 0.02670762824 . . . . . . . 8 ASP N . 53285 2 39 . 1 . 1 9 9 PHE H H 1 8.520657658 0.002642903494 . . . . . . . 9 PHE H . 53285 2 40 . 1 . 1 9 9 PHE C C 13 173.629337 0.004571999019 . . . . . . . 9 PHE C . 53285 2 41 . 1 . 1 9 9 PHE CA C 13 57.31125387 0.02194933619 . . . . . . . 9 PHE CA . 53285 2 42 . 1 . 1 9 9 PHE CB C 13 42.76048376 0.007453225788 . . . . . . . 9 PHE CB . 53285 2 43 . 1 . 1 9 9 PHE N N 15 121.1374348 0.04394497938 . . . . . . . 9 PHE N . 53285 2 44 . 1 . 1 10 10 SER H H 1 7.633704815 0.002345425166 . . . . . . . 10 SER H . 53285 2 45 . 1 . 1 10 10 SER C C 13 171.6597247 0.002396052014 . . . . . . . 10 SER C . 53285 2 46 . 1 . 1 10 10 SER CA C 13 55.73114962 0.01999279592 . . . . . . . 10 SER CA . 53285 2 47 . 1 . 1 10 10 SER CB C 13 63.48722356 0.01724544049 . . . . . . . 10 SER CB . 53285 2 48 . 1 . 1 10 10 SER N N 15 123.6212081 0.01735558206 . . . . . . . 10 SER N . 53285 2 49 . 1 . 1 11 11 ALA H H 1 8.26672375 0.001345277989 . . . . . . . 11 ALA H . 53285 2 50 . 1 . 1 11 11 ALA C C 13 178.4157209 0.003606942011 . . . . . . . 11 ALA C . 53285 2 51 . 1 . 1 11 11 ALA CA C 13 52.84712726 0.05640357279 . . . . . . . 11 ALA CA . 53285 2 52 . 1 . 1 11 11 ALA CB C 13 20.95956868 0.009939416208 . . . . . . . 11 ALA CB . 53285 2 53 . 1 . 1 11 11 ALA N N 15 127.5242995 0.03254585839 . . . . . . . 11 ALA N . 53285 2 54 . 1 . 1 12 12 THR H H 1 9.058208976 0.002709852601 . . . . . . . 12 THR H . 53285 2 55 . 1 . 1 12 12 THR C C 13 173.4986787 0.02333266217 . . . . . . . 12 THR C . 53285 2 56 . 1 . 1 12 12 THR CA C 13 61.97861919 0.04838851548 . . . . . . . 12 THR CA . 53285 2 57 . 1 . 1 12 12 THR CB C 13 70.15116608 0.01591194448 . . . . . . . 12 THR CB . 53285 2 58 . 1 . 1 12 12 THR N N 15 113.4994198 0.01472389387 . . . . . . . 12 THR N . 53285 2 59 . 1 . 1 13 13 ALA H H 1 7.555868101 0.001496770318 . . . . . . . 13 ALA H . 53285 2 60 . 1 . 1 13 13 ALA C C 13 178.129482 0.01567426857 . . . . . . . 13 ALA C . 53285 2 61 . 1 . 1 13 13 ALA CA C 13 50.69275383 0.01953323357 . . . . . . . 13 ALA CA . 53285 2 62 . 1 . 1 13 13 ALA CB C 13 22.33736583 0.03509902099 . . . . . . . 13 ALA CB . 53285 2 63 . 1 . 1 13 13 ALA N N 15 123.9731117 0.0178596021 . . . . . . . 13 ALA N . 53285 2 64 . 1 . 1 14 14 ASP H H 1 8.645674163 0.002125180475 . . . . . . . 14 ASP H . 53285 2 65 . 1 . 1 14 14 ASP C C 13 176.0886425 0.006132249252 . . . . . . . 14 ASP C . 53285 2 66 . 1 . 1 14 14 ASP CA C 13 56.75946838 0.03089665625 . . . . . . . 14 ASP CA . 53285 2 67 . 1 . 1 14 14 ASP CB C 13 40.87309021 0.005502464076 . . . . . . . 14 ASP CB . 53285 2 68 . 1 . 1 14 14 ASP N N 15 119.1653721 0.03404861164 . . . . . . . 14 ASP N . 53285 2 69 . 1 . 1 15 15 ASP H H 1 8.363103426 0.002560767055 . . . . . . . 15 ASP H . 53285 2 70 . 1 . 1 15 15 ASP C C 13 176.1987835 0.01076754458 . . . . . . . 15 ASP C . 53285 2 71 . 1 . 1 15 15 ASP CA C 13 53.37469398 0.01798001139 . . . . . . . 15 ASP CA . 53285 2 72 . 1 . 1 15 15 ASP CB C 13 40.19515014 0.0226526073 . . . . . . . 15 ASP CB . 53285 2 73 . 1 . 1 15 15 ASP N N 15 114.6053486 0.01374986185 . . . . . . . 15 ASP N . 53285 2 74 . 1 . 1 16 16 GLU H H 1 7.392839414 0.002229948783 . . . . . . . 16 GLU H . 53285 2 75 . 1 . 1 16 16 GLU C C 13 175.1552938 0.00499271048 . . . . . . . 16 GLU C . 53285 2 76 . 1 . 1 16 16 GLU CA C 13 55.26711779 0.02177788152 . . . . . . . 16 GLU CA . 53285 2 77 . 1 . 1 16 16 GLU CB C 13 32.95066533 0.009600887954 . . . . . . . 16 GLU CB . 53285 2 78 . 1 . 1 16 16 GLU N N 15 119.252739 0.01780351633 . . . . . . . 16 GLU N . 53285 2 79 . 1 . 1 17 17 LEU H H 1 8.46620233 0.003014005707 . . . . . . . 17 LEU H . 53285 2 80 . 1 . 1 17 17 LEU C C 13 174.3777909 0.005341250173 . . . . . . . 17 LEU C . 53285 2 81 . 1 . 1 17 17 LEU CA C 13 53.59499072 0.01595125325 . . . . . . . 17 LEU CA . 53285 2 82 . 1 . 1 17 17 LEU CB C 13 45.49039528 0.0007088880011 . . . . . . . 17 LEU CB . 53285 2 83 . 1 . 1 17 17 LEU N N 15 124.6524983 0.02445669472 . . . . . . . 17 LEU N . 53285 2 84 . 1 . 1 18 18 SER H H 1 7.923033468 0.001894237496 . . . . . . . 18 SER H . 53285 2 85 . 1 . 1 18 18 SER C C 13 173.8372693 0.005286557642 . . . . . . . 18 SER C . 53285 2 86 . 1 . 1 18 18 SER CA C 13 58.99569697 0.0464856943 . . . . . . . 18 SER CA . 53285 2 87 . 1 . 1 18 18 SER CB C 13 64.61538972 0.04104550729 . . . . . . . 18 SER CB . 53285 2 88 . 1 . 1 18 18 SER N N 15 117.787766 0.02385587067 . . . . . . . 18 SER N . 53285 2 89 . 1 . 1 19 19 PHE H H 1 8.659968894 0.002061039735 . . . . . . . 19 PHE H . 53285 2 90 . 1 . 1 19 19 PHE C C 13 173.8840111 0.005679246419 . . . . . . . 19 PHE C . 53285 2 91 . 1 . 1 19 19 PHE CA C 13 56.86126123 0.01497593368 . . . . . . . 19 PHE CA . 53285 2 92 . 1 . 1 19 19 PHE CB C 13 40.64613761 0.01313298434 . . . . . . . 19 PHE CB . 53285 2 93 . 1 . 1 19 19 PHE N N 15 114.6349957 0.02997661279 . . . . . . . 19 PHE N . 53285 2 94 . 1 . 1 20 20 ARG H H 1 9.386670168 0.002531544713 . . . . . . . 20 ARG H . 53285 2 95 . 1 . 1 20 20 ARG C C 13 175.8210713 0.01436762984 . . . . . . . 20 ARG C . 53285 2 96 . 1 . 1 20 20 ARG CA C 13 53.1224831 0.01653105907 . . . . . . . 20 ARG CA . 53285 2 97 . 1 . 1 20 20 ARG CB C 13 33.14296337 0.03834489651 . . . . . . . 20 ARG CB . 53285 2 98 . 1 . 1 20 20 ARG N N 15 119.2401175 0.01722712111 . . . . . . . 20 ARG N . 53285 2 99 . 1 . 1 21 21 LYS H H 1 9.233385584 0.00173336178 . . . . . . . 21 LYS H . 53285 2 100 . 1 . 1 21 21 LYS C C 13 177.3106188 0.01064790712 . . . . . . . 21 LYS C . 53285 2 101 . 1 . 1 21 21 LYS CA C 13 58.20513959 0.03016176231 . . . . . . . 21 LYS CA . 53285 2 102 . 1 . 1 21 21 LYS CB C 13 33.24735961 0.05036336934 . . . . . . . 21 LYS CB . 53285 2 103 . 1 . 1 21 21 LYS N N 15 120.5366788 0.01668052535 . . . . . . . 21 LYS N . 53285 2 104 . 1 . 1 22 22 THR H H 1 8.812566841 0.001759670814 . . . . . . . 22 THR H . 53285 2 105 . 1 . 1 22 22 THR C C 13 173.5130123 0.002043628601 . . . . . . . 22 THR C . 53285 2 106 . 1 . 1 22 22 THR CA C 13 66.60189741 0.01049642608 . . . . . . . 22 THR CA . 53285 2 107 . 1 . 1 22 22 THR CB C 13 69.33710672 0.0158760318 . . . . . . . 22 THR CB . 53285 2 108 . 1 . 1 22 22 THR N N 15 117.1397932 0.01667111076 . . . . . . . 22 THR N . 53285 2 109 . 1 . 1 23 23 GLN H H 1 8.1732734 0.001539135674 . . . . . . . 23 GLN H . 53285 2 110 . 1 . 1 23 23 GLN C C 13 174.2285919 0.00642004625 . . . . . . . 23 GLN C . 53285 2 111 . 1 . 1 23 23 GLN CA C 13 58.92312933 0.03877983576 . . . . . . . 23 GLN CA . 53285 2 112 . 1 . 1 23 23 GLN CB C 13 30.33764479 0.02558833627 . . . . . . . 23 GLN CB . 53285 2 113 . 1 . 1 23 23 GLN N N 15 120.5505306 0.008128119595 . . . . . . . 23 GLN N . 53285 2 114 . 1 . 1 24 24 ILE H H 1 8.209142931 0.002777263822 . . . . . . . 24 ILE H . 53285 2 115 . 1 . 1 24 24 ILE C C 13 175.7312761 0.01645034513 . . . . . . . 24 ILE C . 53285 2 116 . 1 . 1 24 24 ILE CA C 13 59.59395849 0.1131392244 . . . . . . . 24 ILE CA . 53285 2 117 . 1 . 1 24 24 ILE CB C 13 37.82949709 0.04313990374 . . . . . . . 24 ILE CB . 53285 2 118 . 1 . 1 24 24 ILE N N 15 120.4569872 0.008094065344 . . . . . . . 24 ILE N . 53285 2 119 . 1 . 1 25 25 LEU H H 1 9.053682797 0.002574576853 . . . . . . . 25 LEU H . 53285 2 120 . 1 . 1 25 25 LEU C C 13 175.5486611 0.03689510394 . . . . . . . 25 LEU C . 53285 2 121 . 1 . 1 25 25 LEU CA C 13 53.96154862 0.01352368271 . . . . . . . 25 LEU CA . 53285 2 122 . 1 . 1 25 25 LEU CB C 13 44.73793054 0.04158130139 . . . . . . . 25 LEU CB . 53285 2 123 . 1 . 1 25 25 LEU N N 15 127.7700277 0.0216087084 . . . . . . . 25 LEU N . 53285 2 124 . 1 . 1 26 26 LYS H H 1 8.272346326 0.002579417623 . . . . . . . 26 LYS H . 53285 2 125 . 1 . 1 26 26 LYS C C 13 175.9695342 0.007519429225 . . . . . . . 26 LYS C . 53285 2 126 . 1 . 1 26 26 LYS CA C 13 55.52972272 0.01301298556 . . . . . . . 26 LYS CA . 53285 2 127 . 1 . 1 26 26 LYS CB C 13 33.16656034 0.01091822971 . . . . . . . 26 LYS CB . 53285 2 128 . 1 . 1 26 26 LYS N N 15 122.013967 0.02072032511 . . . . . . . 26 LYS N . 53285 2 129 . 1 . 1 27 27 ILE H H 1 8.526119966 0.002421297886 . . . . . . . 27 ILE H . 53285 2 130 . 1 . 1 27 27 ILE C C 13 175.5808096 0.01267304367 . . . . . . . 27 ILE C . 53285 2 131 . 1 . 1 27 27 ILE CA C 13 59.1632453 0.04580581482 . . . . . . . 27 ILE CA . 53285 2 132 . 1 . 1 27 27 ILE CB C 13 35.50943997 0.005593622057 . . . . . . . 27 ILE CB . 53285 2 133 . 1 . 1 27 27 ILE N N 15 124.7432175 0.02497395336 . . . . . . . 27 ILE N . 53285 2 134 . 1 . 1 28 28 LEU H H 1 9.198039343 0.002688953175 . . . . . . . 28 LEU H . 53285 2 135 . 1 . 1 28 28 LEU C C 13 177.2815501 0.02254820257 . . . . . . . 28 LEU C . 53285 2 136 . 1 . 1 28 28 LEU CA C 13 55.53700108 0.008598975119 . . . . . . . 28 LEU CA . 53285 2 137 . 1 . 1 28 28 LEU CB C 13 42.73621808 0.05984702918 . . . . . . . 28 LEU CB . 53285 2 138 . 1 . 1 28 28 LEU N N 15 128.4480211 0.04005439581 . . . . . . . 28 LEU N . 53285 2 139 . 1 . 1 29 29 ASN H H 1 7.612774664 0.00188434809 . . . . . . . 29 ASN H . 53285 2 140 . 1 . 1 29 29 ASN C C 13 173.7307029 0.001311150629 . . . . . . . 29 ASN C . 53285 2 141 . 1 . 1 29 29 ASN CA C 13 54.15144823 0.05435045195 . . . . . . . 29 ASN CA . 53285 2 142 . 1 . 1 29 29 ASN CB C 13 41.26547769 0.01610859788 . . . . . . . 29 ASN CB . 53285 2 143 . 1 . 1 29 29 ASN N N 15 113.8457747 0.03213894555 . . . . . . . 29 ASN N . 53285 2 144 . 1 . 1 30 30 MET H H 1 8.915420833 0.002652219026 . . . . . . . 30 MET H . 53285 2 145 . 1 . 1 30 30 MET C C 13 174.6468468 0.001534561251 . . . . . . . 30 MET C . 53285 2 146 . 1 . 1 30 30 MET CA C 13 55.1517132 0.03048312242 . . . . . . . 30 MET CA . 53285 2 147 . 1 . 1 30 30 MET CB C 13 33.234036 0.01332689953 . . . . . . . 30 MET CB . 53285 2 148 . 1 . 1 30 30 MET N N 15 123.7471348 0.02478315389 . . . . . . . 30 MET N . 53285 2 149 . 1 . 1 31 31 GLU H H 1 8.125168327 0.001732601196 . . . . . . . 31 GLU H . 53285 2 150 . 1 . 1 31 31 GLU C C 13 176.7322708 0.003929148831 . . . . . . . 31 GLU C . 53285 2 151 . 1 . 1 31 31 GLU CA C 13 56.61985437 0.008264802105 . . . . . . . 31 GLU CA . 53285 2 152 . 1 . 1 31 31 GLU CB C 13 31.32614995 0.007838748284 . . . . . . . 31 GLU CB . 53285 2 153 . 1 . 1 31 31 GLU N N 15 120.9734258 0.02227257085 . . . . . . . 31 GLU N . 53285 2 154 . 1 . 1 32 32 ASP H H 1 8.377292197 0.001734773816 . . . . . . . 32 ASP H . 53285 2 155 . 1 . 1 32 32 ASP C C 13 176.3826006 0.008838197707 . . . . . . . 32 ASP C . 53285 2 156 . 1 . 1 32 32 ASP CA C 13 56.57977422 0.008510285667 . . . . . . . 32 ASP CA . 53285 2 157 . 1 . 1 32 32 ASP CB C 13 41.07745701 0.02662440148 . . . . . . . 32 ASP CB . 53285 2 158 . 1 . 1 32 32 ASP N N 15 120.9510935 0.02351210136 . . . . . . . 32 ASP N . 53285 2 159 . 1 . 1 33 33 ASP H H 1 8.212130383 0.002157930797 . . . . . . . 33 ASP H . 53285 2 160 . 1 . 1 33 33 ASP C C 13 175.4443945 0.000428568123 . . . . . . . 33 ASP C . 53285 2 161 . 1 . 1 33 33 ASP CA C 13 54.09822403 0.03255394069 . . . . . . . 33 ASP CA . 53285 2 162 . 1 . 1 33 33 ASP CB C 13 42.5213168 0.02400578792 . . . . . . . 33 ASP CB . 53285 2 163 . 1 . 1 33 33 ASP N N 15 118.7935369 0.02743583019 . . . . . . . 33 ASP N . 53285 2 164 . 1 . 1 34 34 SER H H 1 8.259613294 0.003444193032 . . . . . . . 34 SER H . 53285 2 165 . 1 . 1 34 34 SER C C 13 174.9372741 0.02112755436 . . . . . . . 34 SER C . 53285 2 166 . 1 . 1 34 34 SER CA C 13 59.45129103 0.03754220111 . . . . . . . 34 SER CA . 53285 2 167 . 1 . 1 34 34 SER CB C 13 64.0870601 0.04780074839 . . . . . . . 34 SER CB . 53285 2 168 . 1 . 1 34 34 SER N N 15 116.0879956 0.03617229743 . . . . . . . 34 SER N . 53285 2 169 . 1 . 1 35 35 ASN H H 1 8.981022113 0.004545573603 . . . . . . . 35 ASN H . 53285 2 170 . 1 . 1 35 35 ASN C C 13 174.7009051 0.001319918329 . . . . . . . 35 ASN C . 53285 2 171 . 1 . 1 35 35 ASN CA C 13 54.09459267 0.03674156915 . . . . . . . 35 ASN CA . 53285 2 172 . 1 . 1 35 35 ASN CB C 13 39.812021 0.01888207271 . . . . . . . 35 ASN CB . 53285 2 173 . 1 . 1 35 35 ASN N N 15 119.1897905 0.04757449021 . . . . . . . 35 ASN N . 53285 2 174 . 1 . 1 36 36 TRP H H 1 8.005204238 0.002174460729 . . . . . . . 36 TRP H . 53285 2 175 . 1 . 1 36 36 TRP HE1 H 1 10.22612785 0 . . . . . . . 36 TRP HE1 . 53285 2 176 . 1 . 1 36 36 TRP C C 13 174.8474142 0.003955987745 . . . . . . . 36 TRP C . 53285 2 177 . 1 . 1 36 36 TRP CA C 13 56.14673646 0.01697807108 . . . . . . . 36 TRP CA . 53285 2 178 . 1 . 1 36 36 TRP CB C 13 31.56203184 0.0146810319 . . . . . . . 36 TRP CB . 53285 2 179 . 1 . 1 36 36 TRP N N 15 121.6339317 0.00783689458 . . . . . . . 36 TRP N . 53285 2 180 . 1 . 1 36 36 TRP NE1 N 15 129.0603474 0 . . . . . . . 36 TRP NE1 . 53285 2 181 . 1 . 1 37 37 TYR H H 1 8.933440371 0.002972134269 . . . . . . . 37 TYR H . 53285 2 182 . 1 . 1 37 37 TYR C C 13 175.4252399 0.003348677409 . . . . . . . 37 TYR C . 53285 2 183 . 1 . 1 37 37 TYR CA C 13 52.89040054 0.04939929649 . . . . . . . 37 TYR CA . 53285 2 184 . 1 . 1 37 37 TYR CB C 13 39.70444508 0.03211775079 . . . . . . . 37 TYR CB . 53285 2 185 . 1 . 1 37 37 TYR N N 15 120.6646352 0.04120727625 . . . . . . . 37 TYR N . 53285 2 186 . 1 . 1 38 38 ARG H H 1 8.729032367 0.001860997944 . . . . . . . 38 ARG H . 53285 2 187 . 1 . 1 38 38 ARG C C 13 175.2041066 0.01041908705 . . . . . . . 38 ARG C . 53285 2 188 . 1 . 1 38 38 ARG CA C 13 56.46642301 0.03421731934 . . . . . . . 38 ARG CA . 53285 2 189 . 1 . 1 38 38 ARG CB C 13 31.48808052 0.03271390856 . . . . . . . 38 ARG CB . 53285 2 190 . 1 . 1 38 38 ARG N N 15 121.4473231 0.02170841634 . . . . . . . 38 ARG N . 53285 2 191 . 1 . 1 39 39 ALA H H 1 9.560853603 0.001778659691 . . . . . . . 39 ALA H . 53285 2 192 . 1 . 1 39 39 ALA C C 13 173.3410868 0.008976040421 . . . . . . . 39 ALA C . 53285 2 193 . 1 . 1 39 39 ALA CA C 13 50.83778123 0.04499830259 . . . . . . . 39 ALA CA . 53285 2 194 . 1 . 1 39 39 ALA CB C 13 26.11253727 0.005554584169 . . . . . . . 39 ALA CB . 53285 2 195 . 1 . 1 39 39 ALA N N 15 131.5445201 0.02326580352 . . . . . . . 39 ALA N . 53285 2 196 . 1 . 1 40 40 GLU H H 1 8.944696129 0.001780387898 . . . . . . . 40 GLU H . 53285 2 197 . 1 . 1 40 40 GLU C C 13 174.7863025 0.004024389455 . . . . . . . 40 GLU C . 53285 2 198 . 1 . 1 40 40 GLU CA C 13 54.52487065 0.002191679695 . . . . . . . 40 GLU CA . 53285 2 199 . 1 . 1 40 40 GLU CB C 13 34.19476666 0.0341827854 . . . . . . . 40 GLU CB . 53285 2 200 . 1 . 1 40 40 GLU N N 15 118.3920093 0.02556813118 . . . . . . . 40 GLU N . 53285 2 201 . 1 . 1 41 41 LEU H H 1 8.918369341 0.002387443719 . . . . . . . 41 LEU H . 53285 2 202 . 1 . 1 41 41 LEU C C 13 175.8838887 0.002451195314 . . . . . . . 41 LEU C . 53285 2 203 . 1 . 1 41 41 LEU CA C 13 54.77953709 0.08089799721 . . . . . . . 41 LEU CA . 53285 2 204 . 1 . 1 41 41 LEU CB C 13 45.93909965 0.01217783334 . . . . . . . 41 LEU CB . 53285 2 205 . 1 . 1 41 41 LEU N N 15 125.9092028 0.02543505334 . . . . . . . 41 LEU N . 53285 2 206 . 1 . 1 42 42 ASP H H 1 9.642841432 0.001763228583 . . . . . . . 42 ASP H . 53285 2 207 . 1 . 1 42 42 ASP C C 13 175.7247547 0.007435392249 . . . . . . . 42 ASP C . 53285 2 208 . 1 . 1 42 42 ASP CA C 13 55.51437143 0.1563077055 . . . . . . . 42 ASP CA . 53285 2 209 . 1 . 1 42 42 ASP CB C 13 39.98813597 0.03398629191 . . . . . . . 42 ASP CB . 53285 2 210 . 1 . 1 42 42 ASP N N 15 129.5261434 0.01255729376 . . . . . . . 42 ASP N . 53285 2 211 . 1 . 1 43 43 GLY H H 1 9.149746536 0.00240898084 . . . . . . . 43 GLY H . 53285 2 212 . 1 . 1 43 43 GLY C C 13 173.7952229 0.003891940095 . . . . . . . 43 GLY C . 53285 2 213 . 1 . 1 43 43 GLY CA C 13 45.54737786 0.03606560606 . . . . . . . 43 GLY CA . 53285 2 214 . 1 . 1 43 43 GLY N N 15 104.6096582 0.01976079742 . . . . . . . 43 GLY N . 53285 2 215 . 1 . 1 44 44 LYS H H 1 7.927503035 0.001799102388 . . . . . . . 44 LYS H . 53285 2 216 . 1 . 1 44 44 LYS C C 13 174.0791642 0.00783268804 . . . . . . . 44 LYS C . 53285 2 217 . 1 . 1 44 44 LYS CA C 13 54.92210814 0.0224010995 . . . . . . . 44 LYS CA . 53285 2 218 . 1 . 1 44 44 LYS CB C 13 34.64858097 0.01066523249 . . . . . . . 44 LYS CB . 53285 2 219 . 1 . 1 44 44 LYS N N 15 122.2960774 0.00681419112 . . . . . . . 44 LYS N . 53285 2 220 . 1 . 1 45 45 GLU H H 1 8.473809675 0.00187153509 . . . . . . . 45 GLU H . 53285 2 221 . 1 . 1 45 45 GLU C C 13 176.8932088 0.002558048212 . . . . . . . 45 GLU C . 53285 2 222 . 1 . 1 45 45 GLU CA C 13 53.88144208 0.0266626668 . . . . . . . 45 GLU CA . 53285 2 223 . 1 . 1 45 45 GLU CB C 13 33.90221425 0.01783758919 . . . . . . . 45 GLU CB . 53285 2 224 . 1 . 1 45 45 GLU N N 15 120.4939053 0.01240832327 . . . . . . . 45 GLU N . 53285 2 225 . 1 . 1 46 46 GLY H H 1 8.818314771 0.001671224851 . . . . . . . 46 GLY H . 53285 2 226 . 1 . 1 46 46 GLY C C 13 170.7193272 0.0100316466 . . . . . . . 46 GLY C . 53285 2 227 . 1 . 1 46 46 GLY CA C 13 45.55688203 0.03462316995 . . . . . . . 46 GLY CA . 53285 2 228 . 1 . 1 46 46 GLY N N 15 107.8765489 0.02305607939 . . . . . . . 46 GLY N . 53285 2 229 . 1 . 1 47 47 LEU H H 1 9.254882162 0.003134777673 . . . . . . . 47 LEU H . 53285 2 230 . 1 . 1 47 47 LEU C C 13 177.576032 0.01118925816 . . . . . . . 47 LEU C . 53285 2 231 . 1 . 1 47 47 LEU CA C 13 54.62452701 0.05520989934 . . . . . . . 47 LEU CA . 53285 2 232 . 1 . 1 47 47 LEU CB C 13 44.64800325 0.05605955151 . . . . . . . 47 LEU CB . 53285 2 233 . 1 . 1 47 47 LEU N N 15 120.463304 0.0140731993 . . . . . . . 47 LEU N . 53285 2 234 . 1 . 1 48 48 ILE H H 1 9.385634096 0.002481494531 . . . . . . . 48 ILE H . 53285 2 235 . 1 . 1 48 48 ILE C C 13 172.3619291 0 . . . . . . . 48 ILE C . 53285 2 236 . 1 . 1 48 48 ILE CA C 13 56.67812025 0 . . . . . . . 48 ILE CA . 53285 2 237 . 1 . 1 48 48 ILE CB C 13 41.05548482 0 . . . . . . . 48 ILE CB . 53285 2 238 . 1 . 1 48 48 ILE N N 15 112.6168851 0.04417686086 . . . . . . . 48 ILE N . 53285 2 239 . 1 . 1 49 49 PRO C C 13 178.7877208 0.002437099741 . . . . . . . 49 PRO C . 53285 2 240 . 1 . 1 49 49 PRO CA C 13 60.75339675 0 . . . . . . . 49 PRO CA . 53285 2 241 . 1 . 1 49 49 PRO CB C 13 30.03368485 0.04233214807 . . . . . . . 49 PRO CB . 53285 2 242 . 1 . 1 50 50 SER H H 1 7.864708954 0.00174134241 . . . . . . . 50 SER H . 53285 2 243 . 1 . 1 50 50 SER C C 13 175.028162 0 . . . . . . . 50 SER C . 53285 2 244 . 1 . 1 50 50 SER CA C 13 60.41643379 0.08515571544 . . . . . . . 50 SER CA . 53285 2 245 . 1 . 1 50 50 SER CB C 13 62.47877471 0.03121732925 . . . . . . . 50 SER CB . 53285 2 246 . 1 . 1 50 50 SER N N 15 119.7498152 0.010997746 . . . . . . . 50 SER N . 53285 2 247 . 1 . 1 51 51 ASN H H 1 8.40287156 0.001302294004 . . . . . . . 51 ASN H . 53285 2 248 . 1 . 1 51 51 ASN C C 13 175.681856 0.005455115124 . . . . . . . 51 ASN C . 53285 2 249 . 1 . 1 51 51 ASN CA C 13 53.67380615 0.03383548261 . . . . . . . 51 ASN CA . 53285 2 250 . 1 . 1 51 51 ASN CB C 13 36.40501237 0.005593325456 . . . . . . . 51 ASN CB . 53285 2 251 . 1 . 1 51 51 ASN N N 15 115.2277112 0.01656594234 . . . . . . . 51 ASN N . 53285 2 252 . 1 . 1 52 52 TYR H H 1 7.704041127 0.002972446431 . . . . . . . 52 TYR H . 53285 2 253 . 1 . 1 52 52 TYR C C 13 174.8869241 0.01179276811 . . . . . . . 52 TYR C . 53285 2 254 . 1 . 1 52 52 TYR CA C 13 58.45920957 0.02644060634 . . . . . . . 52 TYR CA . 53285 2 255 . 1 . 1 52 52 TYR CB C 13 39.0426799 0.01480685429 . . . . . . . 52 TYR CB . 53285 2 256 . 1 . 1 52 52 TYR N N 15 118.9073617 0.04124725725 . . . . . . . 52 TYR N . 53285 2 257 . 1 . 1 53 53 ILE H H 1 7.212874851 0.002485842977 . . . . . . . 53 ILE H . 53285 2 258 . 1 . 1 53 53 ILE C C 13 173.7880269 0.00665001197 . . . . . . . 53 ILE C . 53285 2 259 . 1 . 1 53 53 ILE CA C 13 58.59511738 0.01609762277 . . . . . . . 53 ILE CA . 53285 2 260 . 1 . 1 53 53 ILE CB C 13 41.99619745 0.0151509855 . . . . . . . 53 ILE CB . 53285 2 261 . 1 . 1 53 53 ILE N N 15 110.6025629 0.02573154448 . . . . . . . 53 ILE N . 53285 2 262 . 1 . 1 54 54 GLU H H 1 8.736360648 0.002031954197 . . . . . . . 54 GLU H . 53285 2 263 . 1 . 1 54 54 GLU C C 13 175.6963993 0.004114731035 . . . . . . . 54 GLU C . 53285 2 264 . 1 . 1 54 54 GLU CA C 13 54.45195367 0.05574960195 . . . . . . . 54 GLU CA . 53285 2 265 . 1 . 1 54 54 GLU CB C 13 33.14774263 0.004741281087 . . . . . . . 54 GLU CB . 53285 2 266 . 1 . 1 54 54 GLU N N 15 120.2151299 0.01734565362 . . . . . . . 54 GLU N . 53285 2 267 . 1 . 1 55 55 MET H H 1 9.05030403 0.001171691164 . . . . . . . 55 MET H . 53285 2 268 . 1 . 1 55 55 MET C C 13 176.5541926 0.002618113748 . . . . . . . 55 MET C . 53285 2 269 . 1 . 1 55 55 MET CA C 13 55.24997707 0.0245229681 . . . . . . . 55 MET CA . 53285 2 270 . 1 . 1 55 55 MET CB C 13 31.66802753 0.01820393701 . . . . . . . 55 MET CB . 53285 2 271 . 1 . 1 55 55 MET N N 15 125.1459535 0.03966065774 . . . . . . . 55 MET N . 53285 2 272 . 1 . 1 56 56 LYS H H 1 8.660242215 0.00178866602 . . . . . . . 56 LYS H . 53285 2 273 . 1 . 1 56 56 LYS C C 13 175.9062327 0.02575100433 . . . . . . . 56 LYS C . 53285 2 274 . 1 . 1 56 56 LYS CA C 13 56.26416952 0.05555203837 . . . . . . . 56 LYS CA . 53285 2 275 . 1 . 1 56 56 LYS CB C 13 33.19931819 0.09429185098 . . . . . . . 56 LYS CB . 53285 2 276 . 1 . 1 56 56 LYS N N 15 123.62809 0.01223861906 . . . . . . . 56 LYS N . 53285 2 277 . 1 . 1 57 57 ASN H H 1 8.516148132 0.003065712971 . . . . . . . 57 ASN H . 53285 2 278 . 1 . 1 57 57 ASN C C 13 174.4804081 0.004326795044 . . . . . . . 57 ASN C . 53285 2 279 . 1 . 1 57 57 ASN CA C 13 53.25292194 0.05205464654 . . . . . . . 57 ASN CA . 53285 2 280 . 1 . 1 57 57 ASN CB C 13 39.32866054 0.004532781044 . . . . . . . 57 ASN CB . 53285 2 281 . 1 . 1 57 57 ASN N N 15 120.3295859 0.06974391048 . . . . . . . 57 ASN N . 53285 2 282 . 1 . 1 58 58 HIS H H 1 8.275902538 0.00463778177 . . . . . . . 58 HIS H . 53285 2 283 . 1 . 1 58 58 HIS C C 13 173.7602943 0.009086193697 . . . . . . . 58 HIS C . 53285 2 284 . 1 . 1 58 58 HIS CA C 13 55.63952933 0.0245816642 . . . . . . . 58 HIS CA . 53285 2 285 . 1 . 1 58 58 HIS CB C 13 30.51093743 0.01293645121 . . . . . . . 58 HIS CB . 53285 2 286 . 1 . 1 58 58 HIS N N 15 118.9891632 0.04540614385 . . . . . . . 58 HIS N . 53285 2 287 . 1 . 1 59 59 ASP H H 1 8.191122827 0.001295271941 . . . . . . . 59 ASP H . 53285 2 288 . 1 . 1 59 59 ASP C C 13 180.8945879 0 . . . . . . . 59 ASP C . 53285 2 289 . 1 . 1 59 59 ASP CA C 13 56.03503724 0 . . . . . . . 59 ASP CA . 53285 2 290 . 1 . 1 59 59 ASP CB C 13 42.13361651 0 . . . . . . . 59 ASP CB . 53285 2 291 . 1 . 1 59 59 ASP N N 15 126.7469416 0.02042943122 . . . . . . . 59 ASP N . 53285 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53285 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name SH3_1MBmimDCA_assignU _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 ; Backbone 1H, 13C, and 15N chemical shift assignments for the folded drkN SH3 protein in 1M [Bmim][DCA] aqueous-Ionic Liquid, pH 7.1, 600 MHz, 298 K ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53285 3 2 '3D HNCACB' . . . 53285 3 3 '3D HN(CO)CACB' . . . 53285 3 4 '3D HNCO' . . . 53285 3 5 '3D HN(CA)CO' . . . 53285 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53285 3 2 $software_2 . . 53285 3 3 $software_3 . . 53285 3 4 $software_4 . . 53285 3 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 GLU C C 13 175.8488222 0.007792881738 . . . . . . . 2 GLU C . 53285 3 2 . 1 . 1 2 2 GLU CA C 13 56.45653207 0.01098332258 . . . . . . . 2 GLU CA . 53285 3 3 . 1 . 1 2 2 GLU CB C 13 30.67717171 0.01555607126 . . . . . . . 2 GLU CB . 53285 3 4 . 1 . 1 3 3 ALA H H 1 8.436502059 0.00218967226 . . . . . . . 3 ALA H . 53285 3 5 . 1 . 1 3 3 ALA C C 13 177.4008537 0.001307146249 . . . . . . . 3 ALA C . 53285 3 6 . 1 . 1 3 3 ALA CA C 13 52.53360737 0.009554522559 . . . . . . . 3 ALA CA . 53285 3 7 . 1 . 1 3 3 ALA CB C 13 19.36104732 0.01296937775 . . . . . . . 3 ALA CB . 53285 3 8 . 1 . 1 3 3 ALA N N 15 124.9101198 0.02852301156 . . . . . . . 3 ALA N . 53285 3 9 . 1 . 1 4 4 ILE H H 1 8.011151385 0.002587920008 . . . . . . . 4 ILE H . 53285 3 10 . 1 . 1 4 4 ILE C C 13 175.7543881 0.003148177 . . . . . . . 4 ILE C . 53285 3 11 . 1 . 1 4 4 ILE CA C 13 61.10506166 0.005352184886 . . . . . . . 4 ILE CA . 53285 3 12 . 1 . 1 4 4 ILE CB C 13 38.98311768 0.01293099763 . . . . . . . 4 ILE CB . 53285 3 13 . 1 . 1 4 4 ILE N N 15 119.3843869 0.02456104773 . . . . . . . 4 ILE N . 53285 3 14 . 1 . 1 5 5 ALA H H 1 8.273370365 0.0005127172835 . . . . . . . 5 ALA H . 53285 3 15 . 1 . 1 5 5 ALA C C 13 177.1633323 0.002858002021 . . . . . . . 5 ALA C . 53285 3 16 . 1 . 1 5 5 ALA CA C 13 52.31014404 0.0141878001 . . . . . . . 5 ALA CA . 53285 3 17 . 1 . 1 5 5 ALA CB C 13 19.46335886 0.01889306814 . . . . . . . 5 ALA CB . 53285 3 18 . 1 . 1 5 5 ALA N N 15 127.5345242 0.01640509162 . . . . . . . 5 ALA N . 53285 3 19 . 1 . 1 6 6 LYS H H 1 8.141923182 0.004133370498 . . . . . . . 6 LYS H . 53285 3 20 . 1 . 1 6 6 LYS C C 13 176.1428738 0.01390767671 . . . . . . . 6 LYS C . 53285 3 21 . 1 . 1 6 6 LYS CA C 13 56.33520116 0 . . . . . . . 6 LYS CA . 53285 3 22 . 1 . 1 6 6 LYS CB C 13 33.2810101 0 . . . . . . . 6 LYS CB . 53285 3 23 . 1 . 1 6 6 LYS N N 15 120.3359869 0.1143823668 . . . . . . . 6 LYS N . 53285 3 24 . 1 . 1 7 7 HIS C C 13 174.6559785 0.00270826178 . . . . . . . 7 HIS C . 53285 3 25 . 1 . 1 7 7 HIS CA C 13 56.11553146 0 . . . . . . . 7 HIS CA . 53285 3 26 . 1 . 1 7 7 HIS CB C 13 31.21300391 0.0009259439738 . . . . . . . 7 HIS CB . 53285 3 27 . 1 . 1 8 8 ASP H H 1 8.136906857 0.002728258476 . . . . . . . 8 ASP H . 53285 3 28 . 1 . 1 8 8 ASP C C 13 176.0286237 0.001832815158 . . . . . . . 8 ASP C . 53285 3 29 . 1 . 1 8 8 ASP CA C 13 53.94349338 0.01504200537 . . . . . . . 8 ASP CA . 53285 3 30 . 1 . 1 8 8 ASP CB C 13 41.33441389 0.01144119937 . . . . . . . 8 ASP CB . 53285 3 31 . 1 . 1 8 8 ASP N N 15 121.2004037 0.02937406195 . . . . . . . 8 ASP N . 53285 3 32 . 1 . 1 9 9 PHE H H 1 8.325471269 0.0007886060143 . . . . . . . 9 PHE H . 53285 3 33 . 1 . 1 9 9 PHE C C 13 175.8865917 0.002544809106 . . . . . . . 9 PHE C . 53285 3 34 . 1 . 1 9 9 PHE CA C 13 58.18324306 0.01877477963 . . . . . . . 9 PHE CA . 53285 3 35 . 1 . 1 9 9 PHE CB C 13 39.23576656 0.02014597093 . . . . . . . 9 PHE CB . 53285 3 36 . 1 . 1 9 9 PHE N N 15 121.1468001 0.01841468103 . . . . . . . 9 PHE N . 53285 3 37 . 1 . 1 10 10 SER H H 1 8.275896033 0.0007169965085 . . . . . . . 10 SER H . 53285 3 38 . 1 . 1 10 10 SER C C 13 174.2637531 0.0003314508772 . . . . . . . 10 SER C . 53285 3 39 . 1 . 1 10 10 SER CA C 13 58.93414755 0.02334694027 . . . . . . . 10 SER CA . 53285 3 40 . 1 . 1 10 10 SER CB C 13 63.91925528 0.0156744637 . . . . . . . 10 SER CB . 53285 3 41 . 1 . 1 10 10 SER N N 15 116.73624 0.01538527439 . . . . . . . 10 SER N . 53285 3 42 . 1 . 1 11 11 ALA H H 1 8.210673901 0.002403250567 . . . . . . . 11 ALA H . 53285 3 43 . 1 . 1 11 11 ALA C C 13 177.7457165 0.002511919495 . . . . . . . 11 ALA C . 53285 3 44 . 1 . 1 11 11 ALA CA C 13 52.72481657 0.007834416138 . . . . . . . 11 ALA CA . 53285 3 45 . 1 . 1 11 11 ALA CB C 13 19.44908106 0.01077122022 . . . . . . . 11 ALA CB . 53285 3 46 . 1 . 1 11 11 ALA N N 15 125.5872556 0.04973408574 . . . . . . . 11 ALA N . 53285 3 47 . 1 . 1 12 12 THR H H 1 8.091108292 0.0003395573818 . . . . . . . 12 THR H . 53285 3 48 . 1 . 1 12 12 THR C C 13 174.4859377 0.002343887025 . . . . . . . 12 THR C . 53285 3 49 . 1 . 1 12 12 THR CA C 13 61.68500026 0.002641084067 . . . . . . . 12 THR CA . 53285 3 50 . 1 . 1 12 12 THR CB C 13 70.10984087 0.02443167189 . . . . . . . 12 THR CB . 53285 3 51 . 1 . 1 12 12 THR N N 15 112.1921822 0.01136461012 . . . . . . . 12 THR N . 53285 3 52 . 1 . 1 13 13 ALA H H 1 8.305502429 0.0005020600244 . . . . . . . 13 ALA H . 53285 3 53 . 1 . 1 13 13 ALA C C 13 177.6177234 0.001370853008 . . . . . . . 13 ALA C . 53285 3 54 . 1 . 1 13 13 ALA CA C 13 52.85768958 0.01802975528 . . . . . . . 13 ALA CA . 53285 3 55 . 1 . 1 13 13 ALA CB C 13 19.40422731 0.01207779886 . . . . . . . 13 ALA CB . 53285 3 56 . 1 . 1 13 13 ALA N N 15 125.7054031 0.01712480905 . . . . . . . 13 ALA N . 53285 3 57 . 1 . 1 14 14 ASP H H 1 8.279244033 0.0009906805868 . . . . . . . 14 ASP H . 53285 3 58 . 1 . 1 14 14 ASP C C 13 176.4823219 0.004343932389 . . . . . . . 14 ASP C . 53285 3 59 . 1 . 1 14 14 ASP CA C 13 54.97689062 0.008650480296 . . . . . . . 14 ASP CA . 53285 3 60 . 1 . 1 14 14 ASP CB C 13 41.36684459 0.0497303175 . . . . . . . 14 ASP CB . 53285 3 61 . 1 . 1 14 14 ASP N N 15 119.3154035 0.02523507667 . . . . . . . 14 ASP N . 53285 3 62 . 1 . 1 15 15 ASP H H 1 8.247369299 0.0009440390473 . . . . . . . 15 ASP H . 53285 3 63 . 1 . 1 15 15 ASP C C 13 176.9418613 0.005496212325 . . . . . . . 15 ASP C . 53285 3 64 . 1 . 1 15 15 ASP CA C 13 54.97879715 0.02366655629 . . . . . . . 15 ASP CA . 53285 3 65 . 1 . 1 15 15 ASP CB C 13 41.28268935 0.0253094676 . . . . . . . 15 ASP CB . 53285 3 66 . 1 . 1 15 15 ASP N N 15 120.3842756 0.01775242887 . . . . . . . 15 ASP N . 53285 3 67 . 1 . 1 16 16 GLU H H 1 8.404495629 0.0007530969006 . . . . . . . 16 GLU H . 53285 3 68 . 1 . 1 16 16 GLU C C 13 177.4034503 0.001873834862 . . . . . . . 16 GLU C . 53285 3 69 . 1 . 1 16 16 GLU CA C 13 58.04417006 0.01706978241 . . . . . . . 16 GLU CA . 53285 3 70 . 1 . 1 16 16 GLU CB C 13 30.02071932 0.03317794729 . . . . . . . 16 GLU CB . 53285 3 71 . 1 . 1 16 16 GLU N N 15 120.8960075 0.01408072364 . . . . . . . 16 GLU N . 53285 3 72 . 1 . 1 17 17 LEU H H 1 8.199415985 0.0006389623258 . . . . . . . 17 LEU H . 53285 3 73 . 1 . 1 17 17 LEU C C 13 178.1488779 0.005161802036 . . . . . . . 17 LEU C . 53285 3 74 . 1 . 1 17 17 LEU CA C 13 56.36488489 0.03622182661 . . . . . . . 17 LEU CA . 53285 3 75 . 1 . 1 17 17 LEU CB C 13 41.82447094 0.00312987255 . . . . . . . 17 LEU CB . 53285 3 76 . 1 . 1 17 17 LEU N N 15 120.945439 0.01133114575 . . . . . . . 17 LEU N . 53285 3 77 . 1 . 1 18 18 SER H H 1 8.139403126 0.00107651822 . . . . . . . 18 SER H . 53285 3 78 . 1 . 1 18 18 SER C C 13 175.5593103 0.004210758416 . . . . . . . 18 SER C . 53285 3 79 . 1 . 1 18 18 SER CA C 13 60.05812168 0.01436953189 . . . . . . . 18 SER CA . 53285 3 80 . 1 . 1 18 18 SER CB C 13 63.40248717 0.01192373142 . . . . . . . 18 SER CB . 53285 3 81 . 1 . 1 18 18 SER N N 15 115.1375771 0.01430050992 . . . . . . . 18 SER N . 53285 3 82 . 1 . 1 19 19 PHE H H 1 8.158869572 0.001005828534 . . . . . . . 19 PHE H . 53285 3 83 . 1 . 1 19 19 PHE C C 13 176.666601 0.008380971499 . . . . . . . 19 PHE C . 53285 3 84 . 1 . 1 19 19 PHE CA C 13 59.49330019 0.01387735155 . . . . . . . 19 PHE CA . 53285 3 85 . 1 . 1 19 19 PHE CB C 13 39.15228121 0.02234024848 . . . . . . . 19 PHE CB . 53285 3 86 . 1 . 1 19 19 PHE N N 15 121.7559647 0.01356736091 . . . . . . . 19 PHE N . 53285 3 87 . 1 . 1 20 20 ARG H H 1 8.17519633 0.0009472273907 . . . . . . . 20 ARG H . 53285 3 88 . 1 . 1 20 20 ARG C C 13 177.2776867 0.002424125309 . . . . . . . 20 ARG C . 53285 3 89 . 1 . 1 20 20 ARG CA C 13 57.75619153 0.001483085449 . . . . . . . 20 ARG CA . 53285 3 90 . 1 . 1 20 20 ARG CB C 13 30.4642576 0.02422750737 . . . . . . . 20 ARG CB . 53285 3 91 . 1 . 1 20 20 ARG N N 15 120.5228115 0.05461066208 . . . . . . . 20 ARG N . 53285 3 92 . 1 . 1 21 21 LYS H H 1 8.17335545 0.0007359372046 . . . . . . . 21 LYS H . 53285 3 93 . 1 . 1 21 21 LYS C C 13 177.5252192 0.002033545844 . . . . . . . 21 LYS C . 53285 3 94 . 1 . 1 21 21 LYS CA C 13 58.25881292 0.02388599882 . . . . . . . 21 LYS CA . 53285 3 95 . 1 . 1 21 21 LYS CB C 13 32.71269291 0.01050940094 . . . . . . . 21 LYS CB . 53285 3 96 . 1 . 1 21 21 LYS N N 15 119.9364752 0.05115032398 . . . . . . . 21 LYS N . 53285 3 97 . 1 . 1 22 22 THR H H 1 7.953078395 0.0009156046131 . . . . . . . 22 THR H . 53285 3 98 . 1 . 1 22 22 THR C C 13 175.3217199 0.003952915964 . . . . . . . 22 THR C . 53285 3 99 . 1 . 1 22 22 THR CA C 13 64.06457366 0.01836483279 . . . . . . . 22 THR CA . 53285 3 100 . 1 . 1 22 22 THR CB C 13 69.4004055 0.01422076924 . . . . . . . 22 THR CB . 53285 3 101 . 1 . 1 22 22 THR N N 15 113.2805874 0.01352124901 . . . . . . . 22 THR N . 53285 3 102 . 1 . 1 23 23 GLN H H 1 8.0555568 0.0008574740439 . . . . . . . 23 GLN H . 53285 3 103 . 1 . 1 23 23 GLN C C 13 176.85523 0.003235027471 . . . . . . . 23 GLN C . 53285 3 104 . 1 . 1 23 23 GLN CA C 13 57.13019237 0.03532412015 . . . . . . . 23 GLN CA . 53285 3 105 . 1 . 1 23 23 GLN CB C 13 29.10946957 0.01083771426 . . . . . . . 23 GLN CB . 53285 3 106 . 1 . 1 23 23 GLN N N 15 121.2159267 0.0184550233 . . . . . . . 23 GLN N . 53285 3 107 . 1 . 1 24 24 ILE H H 1 7.962560398 0.001240862628 . . . . . . . 24 ILE H . 53285 3 108 . 1 . 1 24 24 ILE C C 13 176.7012951 0.01494931054 . . . . . . . 24 ILE C . 53285 3 109 . 1 . 1 24 24 ILE CA C 13 62.80798241 0.0273461448 . . . . . . . 24 ILE CA . 53285 3 110 . 1 . 1 24 24 ILE CB C 13 38.2718425 0.05450927932 . . . . . . . 24 ILE CB . 53285 3 111 . 1 . 1 24 24 ILE N N 15 120.18918 0.02599184048 . . . . . . . 24 ILE N . 53285 3 112 . 1 . 1 25 25 LEU H H 1 8.044188215 0.0006792137028 . . . . . . . 25 LEU H . 53285 3 113 . 1 . 1 25 25 LEU C C 13 177.8773076 0.003250709669 . . . . . . . 25 LEU C . 53285 3 114 . 1 . 1 25 25 LEU CA C 13 56.4982042 0.02686051951 . . . . . . . 25 LEU CA . 53285 3 115 . 1 . 1 25 25 LEU CB C 13 42.00567307 0.02347256064 . . . . . . . 25 LEU CB . 53285 3 116 . 1 . 1 25 25 LEU N N 15 122.2310563 0.01738519742 . . . . . . . 25 LEU N . 53285 3 117 . 1 . 1 26 26 LYS H H 1 7.922284953 0.0005226324438 . . . . . . . 26 LYS H . 53285 3 118 . 1 . 1 26 26 LYS C C 13 177.4432664 0.0001423756226 . . . . . . . 26 LYS C . 53285 3 119 . 1 . 1 26 26 LYS CA C 13 57.726808 0.006706555101 . . . . . . . 26 LYS CA . 53285 3 120 . 1 . 1 26 26 LYS CB C 13 32.82818073 0.008469559899 . . . . . . . 26 LYS CB . 53285 3 121 . 1 . 1 26 26 LYS N N 15 119.9137652 0.01902187694 . . . . . . . 26 LYS N . 53285 3 122 . 1 . 1 27 27 ILE H H 1 7.854265103 0.0005690141047 . . . . . . . 27 ILE H . 53285 3 123 . 1 . 1 27 27 ILE C C 13 177.0435353 0.007939316861 . . . . . . . 27 ILE C . 53285 3 124 . 1 . 1 27 27 ILE CA C 13 62.51937722 0.03668004459 . . . . . . . 27 ILE CA . 53285 3 125 . 1 . 1 27 27 ILE CB C 13 38.46182771 0.0127617818 . . . . . . . 27 ILE CB . 53285 3 126 . 1 . 1 27 27 ILE N N 15 119.8687795 0.04299619451 . . . . . . . 27 ILE N . 53285 3 127 . 1 . 1 28 28 LEU H H 1 8.133138608 0.0005087002468 . . . . . . . 28 LEU H . 53285 3 128 . 1 . 1 28 28 LEU C C 13 177.1974416 0.000471284967 . . . . . . . 28 LEU C . 53285 3 129 . 1 . 1 28 28 LEU CA C 13 55.84783042 0.01003969246 . . . . . . . 28 LEU CA . 53285 3 130 . 1 . 1 28 28 LEU CB C 13 42.3340915 0.02853402036 . . . . . . . 28 LEU CB . 53285 3 131 . 1 . 1 28 28 LEU N N 15 122.4747963 0.01502260143 . . . . . . . 28 LEU N . 53285 3 132 . 1 . 1 29 29 ASN H H 1 8.175816753 0.000776609336 . . . . . . . 29 ASN H . 53285 3 133 . 1 . 1 29 29 ASN C C 13 175.2281276 0.003095568071 . . . . . . . 29 ASN C . 53285 3 134 . 1 . 1 29 29 ASN CA C 13 53.51837419 0.02042546087 . . . . . . . 29 ASN CA . 53285 3 135 . 1 . 1 29 29 ASN CB C 13 39.03182488 0.009608362247 . . . . . . . 29 ASN CB . 53285 3 136 . 1 . 1 29 29 ASN N N 15 117.6310969 0.02179071342 . . . . . . . 29 ASN N . 53285 3 137 . 1 . 1 30 30 MET H H 1 8.198844038 0.003969263686 . . . . . . . 30 MET H . 53285 3 138 . 1 . 1 30 30 MET C C 13 176.2359148 0.002748857324 . . . . . . . 30 MET C . 53285 3 139 . 1 . 1 30 30 MET CA C 13 56.08181288 0.02389760807 . . . . . . . 30 MET CA . 53285 3 140 . 1 . 1 30 30 MET CB C 13 32.98949259 0.0645789761 . . . . . . . 30 MET CB . 53285 3 141 . 1 . 1 30 30 MET N N 15 119.9444745 0.09149617816 . . . . . . . 30 MET N . 53285 3 142 . 1 . 1 31 31 GLU H H 1 8.363668757 0.0007287954464 . . . . . . . 31 GLU H . 53285 3 143 . 1 . 1 31 31 GLU C C 13 176.1907607 0.004823762373 . . . . . . . 31 GLU C . 53285 3 144 . 1 . 1 31 31 GLU CA C 13 56.85814631 0.02459422554 . . . . . . . 31 GLU CA . 53285 3 145 . 1 . 1 31 31 GLU CB C 13 30.43802177 0.02182660293 . . . . . . . 31 GLU CB . 53285 3 146 . 1 . 1 31 31 GLU N N 15 120.4197003 0.01301315908 . . . . . . . 31 GLU N . 53285 3 147 . 1 . 1 32 32 ASP H H 1 8.245998709 0.0009192834702 . . . . . . . 32 ASP H . 53285 3 148 . 1 . 1 32 32 ASP C C 13 176.1302719 0.007666489543 . . . . . . . 32 ASP C . 53285 3 149 . 1 . 1 32 32 ASP CA C 13 54.47458591 0.02643062745 . . . . . . . 32 ASP CA . 53285 3 150 . 1 . 1 32 32 ASP CB C 13 41.61510005 0.05539569515 . . . . . . . 32 ASP CB . 53285 3 151 . 1 . 1 32 32 ASP N N 15 120.7702588 0.04584561885 . . . . . . . 32 ASP N . 53285 3 152 . 1 . 1 33 33 ASP H H 1 8.358052376 0.0005957825315 . . . . . . . 33 ASP H . 53285 3 153 . 1 . 1 33 33 ASP C C 13 176.9338583 0.001356324719 . . . . . . . 33 ASP C . 53285 3 154 . 1 . 1 33 33 ASP CA C 13 54.61019123 0.02437009567 . . . . . . . 33 ASP CA . 53285 3 155 . 1 . 1 33 33 ASP CB C 13 41.112036 0.02251223937 . . . . . . . 33 ASP CB . 53285 3 156 . 1 . 1 33 33 ASP N N 15 121.917414 0.02912142713 . . . . . . . 33 ASP N . 53285 3 157 . 1 . 1 34 34 SER H H 1 8.393437585 0.0011936901 . . . . . . . 34 SER H . 53285 3 158 . 1 . 1 34 34 SER C C 13 174.971321 0.004103171971 . . . . . . . 34 SER C . 53285 3 159 . 1 . 1 34 34 SER CA C 13 59.82541856 0.004801685452 . . . . . . . 34 SER CA . 53285 3 160 . 1 . 1 34 34 SER CB C 13 63.6225471 0.002815385495 . . . . . . . 34 SER CB . 53285 3 161 . 1 . 1 34 34 SER N N 15 115.8449099 0.05785714086 . . . . . . . 34 SER N . 53285 3 162 . 1 . 1 35 35 ASN H H 1 8.347190435 0.0009007430017 . . . . . . . 35 ASN H . 53285 3 163 . 1 . 1 35 35 ASN C C 13 175.4259362 0.00126789485 . . . . . . . 35 ASN C . 53285 3 164 . 1 . 1 35 35 ASN CA C 13 53.91657289 0.03869516495 . . . . . . . 35 ASN CA . 53285 3 165 . 1 . 1 35 35 ASN CB C 13 38.85026233 0.04105643503 . . . . . . . 35 ASN CB . 53285 3 166 . 1 . 1 35 35 ASN N N 15 119.6602096 0.02161740444 . . . . . . . 35 ASN N . 53285 3 167 . 1 . 1 36 36 TRP H H 1 7.943924809 0.01072517675 . . . . . . . 36 TRP H . 53285 3 168 . 1 . 1 36 36 TRP HE1 H 1 10.20404172 0 . . . . . . . 36 TRP HE1 . 53285 3 169 . 1 . 1 36 36 TRP C C 13 175.985843 0.001025030876 . . . . . . . 36 TRP C . 53285 3 170 . 1 . 1 36 36 TRP CA C 13 58.01233109 0.005355220115 . . . . . . . 36 TRP CA . 53285 3 171 . 1 . 1 36 36 TRP CB C 13 29.49776142 0.006919510424 . . . . . . . 36 TRP CB . 53285 3 172 . 1 . 1 36 36 TRP N N 15 120.4663147 0.02216614802 . . . . . . . 36 TRP N . 53285 3 173 . 1 . 1 36 36 TRP NE1 N 15 129.4883579 0 . . . . . . . 36 TRP NE1 . 53285 3 174 . 1 . 1 37 37 TYR H H 1 7.746343458 0.0006465945107 . . . . . . . 37 TYR H . 53285 3 175 . 1 . 1 37 37 TYR C C 13 175.4825221 0.002288330344 . . . . . . . 37 TYR C . 53285 3 176 . 1 . 1 37 37 TYR CA C 13 58.38218799 0.0346990866 . . . . . . . 37 TYR CA . 53285 3 177 . 1 . 1 37 37 TYR CB C 13 38.46928351 0.02932160011 . . . . . . . 37 TYR CB . 53285 3 178 . 1 . 1 37 37 TYR N N 15 119.3051733 0.008527485906 . . . . . . . 37 TYR N . 53285 3 179 . 1 . 1 38 38 ARG H H 1 7.82311145 0.001624391053 . . . . . . . 38 ARG H . 53285 3 180 . 1 . 1 38 38 ARG C C 13 175.7916863 0.003729417277 . . . . . . . 38 ARG C . 53285 3 181 . 1 . 1 38 38 ARG CA C 13 56.02854652 0.01472045414 . . . . . . . 38 ARG CA . 53285 3 182 . 1 . 1 38 38 ARG CB C 13 30.85857503 0.01660099323 . . . . . . . 38 ARG CB . 53285 3 183 . 1 . 1 38 38 ARG N N 15 121.7157427 0.03129466856 . . . . . . . 38 ARG N . 53285 3 184 . 1 . 1 39 39 ALA H H 1 8.144736221 0.003132097426 . . . . . . . 39 ALA H . 53285 3 185 . 1 . 1 39 39 ALA C C 13 177.9149034 0.002785143756 . . . . . . . 39 ALA C . 53285 3 186 . 1 . 1 39 39 ALA CA C 13 53.09862878 0.0270231389 . . . . . . . 39 ALA CA . 53285 3 187 . 1 . 1 39 39 ALA CB C 13 19.26328106 0.01548472124 . . . . . . . 39 ALA CB . 53285 3 188 . 1 . 1 39 39 ALA N N 15 124.6492165 0.03435567427 . . . . . . . 39 ALA N . 53285 3 189 . 1 . 1 40 40 GLU H H 1 8.423747085 0.0004919889852 . . . . . . . 40 GLU H . 53285 3 190 . 1 . 1 40 40 GLU C C 13 176.7156804 0.001621325996 . . . . . . . 40 GLU C . 53285 3 191 . 1 . 1 40 40 GLU CA C 13 56.97815249 0.008721441307 . . . . . . . 40 GLU CA . 53285 3 192 . 1 . 1 40 40 GLU CB C 13 30.07322919 0.01795574159 . . . . . . . 40 GLU CB . 53285 3 193 . 1 . 1 40 40 GLU N N 15 118.8595631 0.00916608361 . . . . . . . 40 GLU N . 53285 3 194 . 1 . 1 41 41 LEU H H 1 8.086114798 0.004767284307 . . . . . . . 41 LEU H . 53285 3 195 . 1 . 1 41 41 LEU C C 13 177.2047884 0.002171754091 . . . . . . . 41 LEU C . 53285 3 196 . 1 . 1 41 41 LEU CA C 13 55.30967563 0.08124376721 . . . . . . . 41 LEU CA . 53285 3 197 . 1 . 1 41 41 LEU CB C 13 42.31017783 0.03618684983 . . . . . . . 41 LEU CB . 53285 3 198 . 1 . 1 41 41 LEU N N 15 121.5578008 0.07535279186 . . . . . . . 41 LEU N . 53285 3 199 . 1 . 1 42 42 ASP H H 1 8.256427189 0.001105270251 . . . . . . . 42 ASP H . 53285 3 200 . 1 . 1 42 42 ASP C C 13 176.9511404 0.00165719731 . . . . . . . 42 ASP C . 53285 3 201 . 1 . 1 42 42 ASP CA C 13 54.65607709 0.03881966292 . . . . . . . 42 ASP CA . 53285 3 202 . 1 . 1 42 42 ASP CB C 13 41.41833002 0.04708636396 . . . . . . . 42 ASP CB . 53285 3 203 . 1 . 1 42 42 ASP N N 15 120.285812 0.05176878072 . . . . . . . 42 ASP N . 53285 3 204 . 1 . 1 43 43 GLY H H 1 8.381361408 0.0006679427552 . . . . . . . 43 GLY H . 53285 3 205 . 1 . 1 43 43 GLY C C 13 174.6786047 0.007875399313 . . . . . . . 43 GLY C . 53285 3 206 . 1 . 1 43 43 GLY CA C 13 45.77904982 0.01095541653 . . . . . . . 43 GLY CA . 53285 3 207 . 1 . 1 43 43 GLY N N 15 109.147917 0.1141397529 . . . . . . . 43 GLY N . 53285 3 208 . 1 . 1 44 44 LYS H H 1 8.182701824 0.001983086135 . . . . . . . 44 LYS H . 53285 3 209 . 1 . 1 44 44 LYS C C 13 176.7951359 0.004734800417 . . . . . . . 44 LYS C . 53285 3 210 . 1 . 1 44 44 LYS CA C 13 56.55324504 0.01487972717 . . . . . . . 44 LYS CA . 53285 3 211 . 1 . 1 44 44 LYS CB C 13 32.84964766 0.02147480597 . . . . . . . 44 LYS CB . 53285 3 212 . 1 . 1 44 44 LYS N N 15 120.2079494 0.03525198273 . . . . . . . 44 LYS N . 53285 3 213 . 1 . 1 45 45 GLU H H 1 8.573246219 0.00439486987 . . . . . . . 45 GLU H . 53285 3 214 . 1 . 1 45 45 GLU C C 13 176.9721308 0.004016959089 . . . . . . . 45 GLU C . 53285 3 215 . 1 . 1 45 45 GLU CA C 13 57.35205194 0.02239966763 . . . . . . . 45 GLU CA . 53285 3 216 . 1 . 1 45 45 GLU CB C 13 30.03452828 0.02297137248 . . . . . . . 45 GLU CB . 53285 3 217 . 1 . 1 45 45 GLU N N 15 120.8539392 0.04587653462 . . . . . . . 45 GLU N . 53285 3 218 . 1 . 1 46 46 GLY H H 1 8.353576325 0.0009727445595 . . . . . . . 46 GLY H . 53285 3 219 . 1 . 1 46 46 GLY C C 13 173.7495162 0.001705215547 . . . . . . . 46 GLY C . 53285 3 220 . 1 . 1 46 46 GLY CA C 13 45.30683441 0.00433489023 . . . . . . . 46 GLY CA . 53285 3 221 . 1 . 1 46 46 GLY N N 15 108.8598944 0.05512600705 . . . . . . . 46 GLY N . 53285 3 222 . 1 . 1 47 47 LEU H H 1 7.968414302 0.0009507485265 . . . . . . . 47 LEU H . 53285 3 223 . 1 . 1 47 47 LEU C C 13 176.8170085 0.0058856582 . . . . . . . 47 LEU C . 53285 3 224 . 1 . 1 47 47 LEU CA C 13 55.18338567 0.0362887445 . . . . . . . 47 LEU CA . 53285 3 225 . 1 . 1 47 47 LEU CB C 13 42.58562645 0.03090748648 . . . . . . . 47 LEU CB . 53285 3 226 . 1 . 1 47 47 LEU N N 15 120.908691 0.01499619679 . . . . . . . 47 LEU N . 53285 3 227 . 1 . 1 48 48 ILE H H 1 8.056249648 0.00083485881 . . . . . . . 48 ILE H . 53285 3 228 . 1 . 1 48 48 ILE C C 13 174.5778479 0 . . . . . . . 48 ILE C . 53285 3 229 . 1 . 1 48 48 ILE CA C 13 58.59064302 0 . . . . . . . 48 ILE CA . 53285 3 230 . 1 . 1 48 48 ILE CB C 13 38.66930714 0 . . . . . . . 48 ILE CB . 53285 3 231 . 1 . 1 48 48 ILE N N 15 122.1255844 0.05703619482 . . . . . . . 48 ILE N . 53285 3 232 . 1 . 1 49 49 PRO C C 13 176.9789027 0.0002258255675 . . . . . . . 49 PRO C . 53285 3 233 . 1 . 1 49 49 PRO CA C 13 63.51545315 0 . . . . . . . 49 PRO CA . 53285 3 234 . 1 . 1 49 49 PRO CB C 13 32.20112268 0.01823526266 . . . . . . . 49 PRO CB . 53285 3 235 . 1 . 1 50 50 SER H H 1 8.346776475 0.0004622308498 . . . . . . . 50 SER H . 53285 3 236 . 1 . 1 50 50 SER C C 13 174.4498453 0.003155365185 . . . . . . . 50 SER C . 53285 3 237 . 1 . 1 50 50 SER CA C 13 59.02181382 0.02639001702 . . . . . . . 50 SER CA . 53285 3 238 . 1 . 1 50 50 SER CB C 13 63.73426771 0.05440385737 . . . . . . . 50 SER CB . 53285 3 239 . 1 . 1 50 50 SER N N 15 115.3123754 0.01288147263 . . . . . . . 50 SER N . 53285 3 240 . 1 . 1 51 51 ASN H H 1 8.318636556 0.00127482883 . . . . . . . 51 ASN H . 53285 3 241 . 1 . 1 51 51 ASN C C 13 174.8176432 0.004658847307 . . . . . . . 51 ASN C . 53285 3 242 . 1 . 1 51 51 ASN CA C 13 53.35343605 0.03568993486 . . . . . . . 51 ASN CA . 53285 3 243 . 1 . 1 51 51 ASN CB C 13 38.80982165 0.01591792144 . . . . . . . 51 ASN CB . 53285 3 244 . 1 . 1 51 51 ASN N N 15 119.4205226 0.009585264369 . . . . . . . 51 ASN N . 53285 3 245 . 1 . 1 52 52 TYR H H 1 8.033498321 0.0008929780734 . . . . . . . 52 TYR H . 53285 3 246 . 1 . 1 52 52 TYR C C 13 175.4932205 0.004280471105 . . . . . . . 52 TYR C . 53285 3 247 . 1 . 1 52 52 TYR CA C 13 58.60225619 0.05218113501 . . . . . . . 52 TYR CA . 53285 3 248 . 1 . 1 52 52 TYR CB C 13 38.77760692 0.0242906003 . . . . . . . 52 TYR CB . 53285 3 249 . 1 . 1 52 52 TYR N N 15 119.8474387 0.05811291494 . . . . . . . 52 TYR N . 53285 3 250 . 1 . 1 53 53 ILE H H 1 7.804509612 0.001154512102 . . . . . . . 53 ILE H . 53285 3 251 . 1 . 1 53 53 ILE C C 13 175.6797552 0.0008537830237 . . . . . . . 53 ILE C . 53285 3 252 . 1 . 1 53 53 ILE CA C 13 61.305804 0.01055875101 . . . . . . . 53 ILE CA . 53285 3 253 . 1 . 1 53 53 ILE CB C 13 38.95187751 0.05272126759 . . . . . . . 53 ILE CB . 53285 3 254 . 1 . 1 53 53 ILE N N 15 121.6802154 0.03475575834 . . . . . . . 53 ILE N . 53285 3 255 . 1 . 1 54 54 GLU H H 1 8.258939446 0.0008888353429 . . . . . . . 54 GLU H . 53285 3 256 . 1 . 1 54 54 GLU C C 13 176.3340305 0.004767454822 . . . . . . . 54 GLU C . 53285 3 257 . 1 . 1 54 54 GLU CA C 13 56.66857186 0.03705933837 . . . . . . . 54 GLU CA . 53285 3 258 . 1 . 1 54 54 GLU CB C 13 30.45027704 0.03299969158 . . . . . . . 54 GLU CB . 53285 3 259 . 1 . 1 54 54 GLU N N 15 123.8081193 0.01172339382 . . . . . . . 54 GLU N . 53285 3 260 . 1 . 1 55 55 MET H H 1 8.265048921 0.001557165909 . . . . . . . 55 MET H . 53285 3 261 . 1 . 1 55 55 MET C C 13 175.9485767 0.001472462027 . . . . . . . 55 MET C . 53285 3 262 . 1 . 1 55 55 MET CA C 13 55.63829247 0.01929550368 . . . . . . . 55 MET CA . 53285 3 263 . 1 . 1 55 55 MET CB C 13 33.04937334 0.02698803024 . . . . . . . 55 MET CB . 53285 3 264 . 1 . 1 55 55 MET N N 15 121.7431676 0.1019250829 . . . . . . . 55 MET N . 53285 3 265 . 1 . 1 56 56 LYS H H 1 8.223216994 0.001185835245 . . . . . . . 56 LYS H . 53285 3 266 . 1 . 1 56 56 LYS C C 13 175.9737344 0.006560351062 . . . . . . . 56 LYS C . 53285 3 267 . 1 . 1 56 56 LYS CA C 13 56.23295351 0.01684013381 . . . . . . . 56 LYS CA . 53285 3 268 . 1 . 1 56 56 LYS CB C 13 33.16985665 0.01508000805 . . . . . . . 56 LYS CB . 53285 3 269 . 1 . 1 56 56 LYS N N 15 121.7328718 0.07864129021 . . . . . . . 56 LYS N . 53285 3 270 . 1 . 1 57 57 ASN H H 1 8.374152349 0.003274118034 . . . . . . . 57 ASN H . 53285 3 271 . 1 . 1 57 57 ASN C C 13 174.5460727 0.005848743932 . . . . . . . 57 ASN C . 53285 3 272 . 1 . 1 57 57 ASN CA C 13 53.26636911 0.05207517042 . . . . . . . 57 ASN CA . 53285 3 273 . 1 . 1 57 57 ASN CB C 13 39.08907331 0.01296078109 . . . . . . . 57 ASN CB . 53285 3 274 . 1 . 1 57 57 ASN N N 15 119.4411187 0.02430021785 . . . . . . . 57 ASN N . 53285 3 275 . 1 . 1 58 58 HIS H H 1 8.101657326 0.002495250085 . . . . . . . 58 HIS H . 53285 3 276 . 1 . 1 58 58 HIS C C 13 173.8247068 0.01253489786 . . . . . . . 58 HIS C . 53285 3 277 . 1 . 1 58 58 HIS CA C 13 55.72051424 0.009366964158 . . . . . . . 58 HIS CA . 53285 3 278 . 1 . 1 58 58 HIS CB C 13 30.68372925 0.004201482284 . . . . . . . 58 HIS CB . 53285 3 279 . 1 . 1 58 58 HIS N N 15 118.9871634 0.07917434526 . . . . . . . 58 HIS N . 53285 3 280 . 1 . 1 59 59 ASP H H 1 8.155146239 0.007965655144 . . . . . . . 59 ASP H . 53285 3 281 . 1 . 1 59 59 ASP C C 13 180.9350399 0 . . . . . . . 59 ASP C . 53285 3 282 . 1 . 1 59 59 ASP CA C 13 56.09814665 0 . . . . . . . 59 ASP CA . 53285 3 283 . 1 . 1 59 59 ASP CB C 13 42.29118925 0 . . . . . . . 59 ASP CB . 53285 3 284 . 1 . 1 59 59 ASP N N 15 126.6890869 0.01880008742 . . . . . . . 59 ASP N . 53285 3 stop_ save_