data_52386 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52386 _Entry.Title ; C-terminal EF-hand (EF34) Domain of a-actinin-1 bound to GluN1-C0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-03 _Entry.Accession_date 2024-04-03 _Entry.Last_release_date 2024-04-03 _Entry.Original_release_date 2024-04-03 _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 . _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 Aritra Bej . . . 0000-0002-5561-1891 52386 2 James Ames . B. . 0000-0003-0934-2595 52386 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52386 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 195 52386 '15N chemical shifts' 52 52386 '1H chemical shifts' 323 52386 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-09-03 . original BMRB . 52386 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52385 'C-terminal EF-hand (EF34) Domain of a-actinin-1' 52386 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52386 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39207574 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments of the alpha-actinin C-terminal EF-hand domain bound to a cytosolic C0 domain of GluN1 (residues 841-865) from the NMDA receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 2024 _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 Aritra Bej A. . . . 52386 1 2 Johannes Hell J. W. . . 52386 1 3 James Ames J. B. . . 52386 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52386 _Assembly.ID 1 _Assembly.Name 'ACTN1 EF34/GluN1-C0' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'ACTN1 EF34' 1 $entity_1 . . yes native no no . . . 52386 1 2 GluN1-C0 2 $entity_2 . . no native no no . . . 52386 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52386 _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 ; MGSSHHHHHHSSGLVPRGSH MDTADQVMASFKILAGDKNY ITMDELRRELPPDQAEYCIA RMAPYTGPDSVPGALDYMSF STALYGESDL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-21 represent non-native affinity tag and cleavage site' _Entity.Ambiguous_conformational_states no _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_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 . 52386 1 2 . GLY . 52386 1 3 . SER . 52386 1 4 . SER . 52386 1 5 . HIS . 52386 1 6 . HIS . 52386 1 7 . HIS . 52386 1 8 . HIS . 52386 1 9 . HIS . 52386 1 10 . HIS . 52386 1 11 . SER . 52386 1 12 . SER . 52386 1 13 . GLY . 52386 1 14 . LEU . 52386 1 15 . VAL . 52386 1 16 . PRO . 52386 1 17 . ARG . 52386 1 18 . GLY . 52386 1 19 . SER . 52386 1 20 . HIS . 52386 1 21 . MET . 52386 1 22 824 ASP . 52386 1 23 825 THR . 52386 1 24 826 ALA . 52386 1 25 827 ASP . 52386 1 26 828 GLN . 52386 1 27 829 VAL . 52386 1 28 830 MET . 52386 1 29 831 ALA . 52386 1 30 832 SER . 52386 1 31 833 PHE . 52386 1 32 834 LYS . 52386 1 33 835 ILE . 52386 1 34 836 LEU . 52386 1 35 837 ALA . 52386 1 36 838 GLY . 52386 1 37 839 ASP . 52386 1 38 840 LYS . 52386 1 39 841 ASN . 52386 1 40 842 TYR . 52386 1 41 843 ILE . 52386 1 42 844 THR . 52386 1 43 845 MET . 52386 1 44 846 ASP . 52386 1 45 847 GLU . 52386 1 46 848 LEU . 52386 1 47 849 ARG . 52386 1 48 850 ARG . 52386 1 49 851 GLU . 52386 1 50 852 LEU . 52386 1 51 853 PRO . 52386 1 52 854 PRO . 52386 1 53 855 ASP . 52386 1 54 856 GLN . 52386 1 55 857 ALA . 52386 1 56 858 GLU . 52386 1 57 859 TYR . 52386 1 58 860 CYS . 52386 1 59 861 ILE . 52386 1 60 862 ALA . 52386 1 61 863 ARG . 52386 1 62 864 MET . 52386 1 63 865 ALA . 52386 1 64 866 PRO . 52386 1 65 867 TYR . 52386 1 66 868 THR . 52386 1 67 869 GLY . 52386 1 68 870 PRO . 52386 1 69 871 ASP . 52386 1 70 872 SER . 52386 1 71 873 VAL . 52386 1 72 874 PRO . 52386 1 73 875 GLY . 52386 1 74 876 ALA . 52386 1 75 877 LEU . 52386 1 76 878 ASP . 52386 1 77 879 TYR . 52386 1 78 880 MET . 52386 1 79 881 SER . 52386 1 80 882 PHE . 52386 1 81 883 SER . 52386 1 82 884 THR . 52386 1 83 885 ALA . 52386 1 84 886 LEU . 52386 1 85 887 TYR . 52386 1 86 888 GLY . 52386 1 87 889 GLU . 52386 1 88 890 SER . 52386 1 89 891 ASP . 52386 1 90 892 LEU . 52386 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 52386 1 . GLY 2 2 52386 1 . SER 3 3 52386 1 . SER 4 4 52386 1 . HIS 5 5 52386 1 . HIS 6 6 52386 1 . HIS 7 7 52386 1 . HIS 8 8 52386 1 . HIS 9 9 52386 1 . HIS 10 10 52386 1 . SER 11 11 52386 1 . SER 12 12 52386 1 . GLY 13 13 52386 1 . LEU 14 14 52386 1 . VAL 15 15 52386 1 . PRO 16 16 52386 1 . ARG 17 17 52386 1 . GLY 18 18 52386 1 . SER 19 19 52386 1 . HIS 20 20 52386 1 . MET 21 21 52386 1 . ASP 22 22 52386 1 . THR 23 23 52386 1 . ALA 24 24 52386 1 . ASP 25 25 52386 1 . GLN 26 26 52386 1 . VAL 27 27 52386 1 . MET 28 28 52386 1 . ALA 29 29 52386 1 . SER 30 30 52386 1 . PHE 31 31 52386 1 . LYS 32 32 52386 1 . ILE 33 33 52386 1 . LEU 34 34 52386 1 . ALA 35 35 52386 1 . GLY 36 36 52386 1 . ASP 37 37 52386 1 . LYS 38 38 52386 1 . ASN 39 39 52386 1 . TYR 40 40 52386 1 . ILE 41 41 52386 1 . THR 42 42 52386 1 . MET 43 43 52386 1 . ASP 44 44 52386 1 . GLU 45 45 52386 1 . LEU 46 46 52386 1 . ARG 47 47 52386 1 . ARG 48 48 52386 1 . GLU 49 49 52386 1 . LEU 50 50 52386 1 . PRO 51 51 52386 1 . PRO 52 52 52386 1 . ASP 53 53 52386 1 . GLN 54 54 52386 1 . ALA 55 55 52386 1 . GLU 56 56 52386 1 . TYR 57 57 52386 1 . CYS 58 58 52386 1 . ILE 59 59 52386 1 . ALA 60 60 52386 1 . ARG 61 61 52386 1 . MET 62 62 52386 1 . ALA 63 63 52386 1 . PRO 64 64 52386 1 . TYR 65 65 52386 1 . THR 66 66 52386 1 . GLY 67 67 52386 1 . PRO 68 68 52386 1 . ASP 69 69 52386 1 . SER 70 70 52386 1 . VAL 71 71 52386 1 . PRO 72 72 52386 1 . GLY 73 73 52386 1 . ALA 74 74 52386 1 . LEU 75 75 52386 1 . ASP 76 76 52386 1 . TYR 77 77 52386 1 . MET 78 78 52386 1 . SER 79 79 52386 1 . PHE 80 80 52386 1 . SER 81 81 52386 1 . THR 82 82 52386 1 . ALA 83 83 52386 1 . LEU 84 84 52386 1 . TYR 85 85 52386 1 . GLY 86 86 52386 1 . GLU 87 87 52386 1 . SER 88 88 52386 1 . ASP 89 89 52386 1 . LEU 90 90 52386 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52386 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; KDARRKQMQLAFAAVNVWRK NLQDR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_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 . LYS . 52386 2 2 . ASP . 52386 2 3 . ALA . 52386 2 4 . ARG . 52386 2 5 . ARG . 52386 2 6 . LYS . 52386 2 7 . GLN . 52386 2 8 . MET . 52386 2 9 . GLN . 52386 2 10 . LEU . 52386 2 11 . ALA . 52386 2 12 . PHE . 52386 2 13 . ALA . 52386 2 14 . ALA . 52386 2 15 . VAL . 52386 2 16 . ASN . 52386 2 17 . VAL . 52386 2 18 . TRP . 52386 2 19 . ARG . 52386 2 20 . LYS . 52386 2 21 . ASN . 52386 2 22 . LEU . 52386 2 23 . GLN . 52386 2 24 . ASP . 52386 2 25 . ARG . 52386 2 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 . LYS 1 1 52386 2 . ASP 2 2 52386 2 . ALA 3 3 52386 2 . ARG 4 4 52386 2 . ARG 5 5 52386 2 . LYS 6 6 52386 2 . GLN 7 7 52386 2 . MET 8 8 52386 2 . GLN 9 9 52386 2 . LEU 10 10 52386 2 . ALA 11 11 52386 2 . PHE 12 12 52386 2 . ALA 13 13 52386 2 . ALA 14 14 52386 2 . VAL 15 15 52386 2 . ASN 16 16 52386 2 . VAL 17 17 52386 2 . TRP 18 18 52386 2 . ARG 19 19 52386 2 . LYS 20 20 52386 2 . ASN 21 21 52386 2 . LEU 22 22 52386 2 . GLN 23 23 52386 2 . ASP 24 24 52386 2 . ARG 25 25 52386 2 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 52386 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52386 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52386 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 52386 _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 BL21(DE3) . . plasmid . . pET15b . . . 52386 1 2 2 $entity_2 . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . . 52386 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52386 _Sample.ID 1 _Sample.Name 'ACTN1 EF34/GluN1-C0 in H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'ACTN1 EF34' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52386 1 2 TRIS '[U-99% 2H]' . . . . . . 20 . . mM . . . . 52386 1 3 EDTA '[U-99% 2H]' . . . . . . 1 . . mM . . . . 52386 1 4 DTT '[U-99% 2H]' . . . . . . 1 . . mM . . . . 52386 1 5 GluN1-C0 'natural abundance' . . 2 $entity_2 . . 0.75 . . mM . . . . 52386 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52386 _Sample.ID 2 _Sample.Name 'ACTN1 EF34/GluN1-C0 in D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'ACTN1 EF34' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52386 2 2 TRIS '[U-99% 2H]' . . . . . . 20 . . mM . . . . 52386 2 3 EDTA '[U-99% 2H]' . . . . . . 1 . . mM . . . . 52386 2 4 DTT '[U-99% 2H]' . . . . . . 1 . . mM . . . . 52386 2 5 GluN1-C0 'natural abundance' . . 2 $entity_2 . . 0.75 . . mM . . . . 52386 2 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 52386 _Sample_condition_list.ID 1 _Sample_condition_list.Name Physiological _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 7.5 . pH 52386 1 pressure 1 . atm 52386 1 temperature 302 . K 52386 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52386 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52386 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52386 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52386 2 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 52386 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52386 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 5 '3D HBHANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 12 '3D 13C-separated NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 13 '2D 13C-filtered NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 1 14 '3D 13C-filtered NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52386 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 52386 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H CS' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52386 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52386 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52386 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 52386 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ACTN1-EF34/GluN1-C0 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52386 1 2 '3D HNCACB' . . . 52386 1 3 '3D HN(CO)CACB' . . . 52386 1 4 '3D HNCO' . . . 52386 1 5 '3D HBHANH' . . . 52386 1 6 '3D HBHA(CO)NH' . . . 52386 1 7 '3D C(CO)NH' . . . 52386 1 8 '3D H(CCO)NH' . . . 52386 1 9 '2D 1H-13C HSQC' . . . 52386 1 10 '3D HCCH-TOCSY' . . . 52386 1 11 '2D 1H-13C HSQC aromatic' . . . 52386 1 12 '3D 13C-separated NOESY' . . . 52386 1 13 '2D 13C-filtered NOESY' . . . 52386 1 14 '3D 13C-filtered NOESY' . . . 52386 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 . . 52386 1 2 $software_2 . . 52386 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 22 22 ASP H H 1 8.341 0.002 . 1 . . . . . 824 D H . 52386 1 2 . 1 . 1 22 22 ASP HA H 1 4.605 0.000 . 1 . . . . . 824 D HA . 52386 1 3 . 1 . 1 22 22 ASP HB2 H 1 2.704 0.000 . 1 . . . . . 824 D HB . 52386 1 4 . 1 . 1 22 22 ASP HB3 H 1 2.704 0.000 . 1 . . . . . 824 D HB . 52386 1 5 . 1 . 1 22 22 ASP CA C 13 55.272 0.000 . 1 . . . . . 824 D CA . 52386 1 6 . 1 . 1 22 22 ASP CB C 13 41.285 0.000 . 1 . . . . . 824 D CB . 52386 1 7 . 1 . 1 22 22 ASP N N 15 121.536 0.025 . 1 . . . . . 824 D N . 52386 1 8 . 1 . 1 23 23 THR C C 13 175.289 0.000 . 1 . . . . . 825 T C . 52386 1 9 . 1 . 1 24 24 ALA H H 1 8.383 0.005 . 1 . . . . . 826 A H . 52386 1 10 . 1 . 1 24 24 ALA HA H 1 3.992 0.005 . 1 . . . . . 826 A HA . 52386 1 11 . 1 . 1 24 24 ALA HB1 H 1 1.431 0.003 . 1 . . . . . 826 A HB . 52386 1 12 . 1 . 1 24 24 ALA HB2 H 1 1.431 0.003 . 1 . . . . . 826 A HB . 52386 1 13 . 1 . 1 24 24 ALA HB3 H 1 1.431 0.003 . 1 . . . . . 826 A HB . 52386 1 14 . 1 . 1 24 24 ALA C C 13 178.863 0.000 . 1 . . . . . 826 A C . 52386 1 15 . 1 . 1 24 24 ALA CA C 13 55.307 0.087 . 1 . . . . . 826 A CA . 52386 1 16 . 1 . 1 24 24 ALA CB C 13 18.599 0.033 . 1 . . . . . 826 A CB . 52386 1 17 . 1 . 1 24 24 ALA N N 15 123.806 0.038 . 1 . . . . . 826 A N . 52386 1 18 . 1 . 1 25 25 ASP H H 1 8.123 0.008 . 1 . . . . . 827 D H . 52386 1 19 . 1 . 1 25 25 ASP HA H 1 4.446 0.005 . 1 . . . . . 827 D HA . 52386 1 20 . 1 . 1 25 25 ASP HB2 H 1 2.690 0.003 . 1 . . . . . 827 D HB . 52386 1 21 . 1 . 1 25 25 ASP HB3 H 1 2.690 0.003 . 1 . . . . . 827 D HB . 52386 1 22 . 1 . 1 25 25 ASP C C 13 178.700 0.000 . 1 . . . . . 827 D C . 52386 1 23 . 1 . 1 25 25 ASP CA C 13 56.926 0.046 . 1 . . . . . 827 D CA . 52386 1 24 . 1 . 1 25 25 ASP CB C 13 40.653 0.019 . 1 . . . . . 827 D CB . 52386 1 25 . 1 . 1 25 25 ASP N N 15 116.861 0.016 . 1 . . . . . 827 D N . 52386 1 26 . 1 . 1 26 26 GLN H H 1 7.901 0.001 . 1 . . . . . 828 Q H . 52386 1 27 . 1 . 1 26 26 GLN HA H 1 4.059 0.004 . 1 . . . . . 828 Q HA . 52386 1 28 . 1 . 1 26 26 GLN HB2 H 1 2.104 0.003 . 1 . . . . . 828 Q HB . 52386 1 29 . 1 . 1 26 26 GLN HB3 H 1 2.104 0.003 . 1 . . . . . 828 Q HB . 52386 1 30 . 1 . 1 26 26 GLN HG2 H 1 2.288 0.000 . 1 . . . . . 828 Q HG . 52386 1 31 . 1 . 1 26 26 GLN HG3 H 1 2.288 0.000 . 1 . . . . . 828 Q HG . 52386 1 32 . 1 . 1 26 26 GLN C C 13 178.586 0.000 . 1 . . . . . 828 Q C . 52386 1 33 . 1 . 1 26 26 GLN CA C 13 58.484 0.035 . 1 . . . . . 828 Q CA . 52386 1 34 . 1 . 1 26 26 GLN CB C 13 28.663 0.066 . 1 . . . . . 828 Q CB . 52386 1 35 . 1 . 1 26 26 GLN CG C 13 34.007 0.000 . 1 . . . . . 828 Q CG . 52386 1 36 . 1 . 1 26 26 GLN N N 15 120.497 0.013 . 1 . . . . . 828 Q N . 52386 1 37 . 1 . 1 27 27 VAL H H 1 8.130 0.007 . 1 . . . . . 829 V H . 52386 1 38 . 1 . 1 27 27 VAL CA C 13 66.579 0.000 . 1 . . . . . 829 V CA . 52386 1 39 . 1 . 1 27 27 VAL CB C 13 31.603 0.000 . 1 . . . . . 829 V CB . 52386 1 40 . 1 . 1 27 27 VAL N N 15 121.829 0.050 . 1 . . . . . 829 V N . 52386 1 41 . 1 . 1 28 28 MET HA H 1 4.230 0.005 . 1 . . . . . 830 M HA . 52386 1 42 . 1 . 1 28 28 MET HB2 H 1 2.854 0.000 . 1 . . . . . 830 M HB . 52386 1 43 . 1 . 1 28 28 MET HB3 H 1 2.854 0.000 . 1 . . . . . 830 M HB . 52386 1 44 . 1 . 1 28 28 MET HE1 H 1 2.289 0.001 . 1 . . . . . 830 M HE . 52386 1 45 . 1 . 1 28 28 MET HE2 H 1 2.289 0.001 . 1 . . . . . 830 M HE . 52386 1 46 . 1 . 1 28 28 MET HE3 H 1 2.289 0.001 . 1 . . . . . 830 M HE . 52386 1 47 . 1 . 1 28 28 MET C C 13 178.228 0.000 . 1 . . . . . 830 M C . 52386 1 48 . 1 . 1 28 28 MET CA C 13 59.252 0.026 . 1 . . . . . 830 M CA . 52386 1 49 . 1 . 1 28 28 MET CB C 13 32.303 0.000 . 1 . . . . . 830 M CB . 52386 1 50 . 1 . 1 28 28 MET CE C 13 17.478 0.000 . 1 . . . . . 830 M CE . 52386 1 51 . 1 . 1 29 29 ALA H H 1 7.880 0.004 . 1 . . . . . 831 A H . 52386 1 52 . 1 . 1 29 29 ALA HA H 1 4.090 0.004 . 1 . . . . . 831 A HA . 52386 1 53 . 1 . 1 29 29 ALA HB1 H 1 1.467 0.003 . 1 . . . . . 831 A HB . 52386 1 54 . 1 . 1 29 29 ALA HB2 H 1 1.467 0.003 . 1 . . . . . 831 A HB . 52386 1 55 . 1 . 1 29 29 ALA HB3 H 1 1.467 0.003 . 1 . . . . . 831 A HB . 52386 1 56 . 1 . 1 29 29 ALA C C 13 180.482 0.000 . 1 . . . . . 831 A C . 52386 1 57 . 1 . 1 29 29 ALA CA C 13 54.991 0.052 . 1 . . . . . 831 A CA . 52386 1 58 . 1 . 1 29 29 ALA CB C 13 18.025 0.031 . 1 . . . . . 831 A CB . 52386 1 59 . 1 . 1 29 29 ALA N N 15 120.466 0.031 . 1 . . . . . 831 A N . 52386 1 60 . 1 . 1 30 30 SER H H 1 7.817 0.004 . 1 . . . . . 832 S H . 52386 1 61 . 1 . 1 30 30 SER HB2 H 1 3.856 0.000 . 2 . . . . . 832 S HB2 . 52386 1 62 . 1 . 1 30 30 SER HB3 H 1 3.510 0.000 . 2 . . . . . 832 S HB3 . 52386 1 63 . 1 . 1 30 30 SER CA C 13 61.760 0.000 . 1 . . . . . 832 S CA . 52386 1 64 . 1 . 1 30 30 SER CB C 13 62.670 0.000 . 1 . . . . . 832 S CB . 52386 1 65 . 1 . 1 30 30 SER N N 15 115.036 0.042 . 1 . . . . . 832 S N . 52386 1 66 . 1 . 1 31 31 PHE C C 13 176.785 0.000 . 1 . . . . . 833 F C . 52386 1 67 . 1 . 1 32 32 LYS H H 1 7.884 0.001 . 1 . . . . . 834 K H . 52386 1 68 . 1 . 1 32 32 LYS HA H 1 3.631 0.003 . 1 . . . . . 834 K HA . 52386 1 69 . 1 . 1 32 32 LYS HB2 H 1 1.905 0.013 . 1 . . . . . 834 K HB . 52386 1 70 . 1 . 1 32 32 LYS HB3 H 1 1.905 0.013 . 1 . . . . . 834 K HB . 52386 1 71 . 1 . 1 32 32 LYS HG2 H 1 1.470 0.000 . 1 . . . . . 834 K HG . 52386 1 72 . 1 . 1 32 32 LYS HG3 H 1 1.470 0.000 . 1 . . . . . 834 K HG . 52386 1 73 . 1 . 1 32 32 LYS C C 13 178.876 0.000 . 1 . . . . . 834 K C . 52386 1 74 . 1 . 1 32 32 LYS CA C 13 59.993 0.135 . 1 . . . . . 834 K CA . 52386 1 75 . 1 . 1 32 32 LYS CB C 13 32.251 0.036 . 1 . . . . . 834 K CB . 52386 1 76 . 1 . 1 32 32 LYS CG C 13 25.471 0.000 . 1 . . . . . 834 K CG . 52386 1 77 . 1 . 1 32 32 LYS N N 15 119.107 0.006 . 1 . . . . . 834 K N . 52386 1 78 . 1 . 1 33 33 ILE H H 1 7.306 0.001 . 1 . . . . . 835 I H . 52386 1 79 . 1 . 1 33 33 ILE HA H 1 3.746 0.008 . 1 . . . . . 835 I HA . 52386 1 80 . 1 . 1 33 33 ILE HB H 1 1.884 0.000 . 1 . . . . . 835 I HB . 52386 1 81 . 1 . 1 33 33 ILE HG21 H 1 0.837 0.001 . 1 . . . . . 835 I HG2 . 52386 1 82 . 1 . 1 33 33 ILE HG22 H 1 0.837 0.001 . 1 . . . . . 835 I HG2 . 52386 1 83 . 1 . 1 33 33 ILE HG23 H 1 0.837 0.001 . 1 . . . . . 835 I HG2 . 52386 1 84 . 1 . 1 33 33 ILE HD11 H 1 0.803 0.002 . 1 . . . . . 835 I HD1 . 52386 1 85 . 1 . 1 33 33 ILE HD12 H 1 0.803 0.002 . 1 . . . . . 835 I HD1 . 52386 1 86 . 1 . 1 33 33 ILE HD13 H 1 0.803 0.002 . 1 . . . . . 835 I HD1 . 52386 1 87 . 1 . 1 33 33 ILE C C 13 179.796 0.000 . 1 . . . . . 835 I C . 52386 1 88 . 1 . 1 33 33 ILE CA C 13 64.329 0.044 . 1 . . . . . 835 I CA . 52386 1 89 . 1 . 1 33 33 ILE CB C 13 37.930 0.057 . 1 . . . . . 835 I CB . 52386 1 90 . 1 . 1 33 33 ILE CG2 C 13 17.235 0.000 . 1 . . . . . 835 I CG2 . 52386 1 91 . 1 . 1 33 33 ILE CD1 C 13 12.976 0.000 . 1 . . . . . 835 I CD1 . 52386 1 92 . 1 . 1 33 33 ILE N N 15 118.530 0.023 . 1 . . . . . 835 I N . 52386 1 93 . 1 . 1 34 34 LEU H H 1 7.743 0.004 . 1 . . . . . 836 L H . 52386 1 94 . 1 . 1 34 34 LEU HA H 1 3.935 0.004 . 1 . . . . . 836 L HA . 52386 1 95 . 1 . 1 34 34 LEU HB2 H 1 1.719 0.007 . 2 . . . . . 836 L HB2 . 52386 1 96 . 1 . 1 34 34 LEU HB3 H 1 1.383 0.003 . 2 . . . . . 836 L HB3 . 52386 1 97 . 1 . 1 34 34 LEU HG H 1 1.673 0.002 . 1 . . . . . 836 L HG . 52386 1 98 . 1 . 1 34 34 LEU HD11 H 1 0.686 0.006 . 1 . . . . . 836 L HD1 . 52386 1 99 . 1 . 1 34 34 LEU HD12 H 1 0.686 0.006 . 1 . . . . . 836 L HD1 . 52386 1 100 . 1 . 1 34 34 LEU HD13 H 1 0.686 0.006 . 1 . . . . . 836 L HD1 . 52386 1 101 . 1 . 1 34 34 LEU HD21 H 1 0.715 0.003 . 1 . . . . . 836 L HD2 . 52386 1 102 . 1 . 1 34 34 LEU HD22 H 1 0.715 0.003 . 1 . . . . . 836 L HD2 . 52386 1 103 . 1 . 1 34 34 LEU HD23 H 1 0.715 0.003 . 1 . . . . . 836 L HD2 . 52386 1 104 . 1 . 1 34 34 LEU C C 13 177.676 0.000 . 1 . . . . . 836 L C . 52386 1 105 . 1 . 1 34 34 LEU CA C 13 57.595 0.059 . 1 . . . . . 836 L CA . 52386 1 106 . 1 . 1 34 34 LEU CB C 13 42.170 0.029 . 1 . . . . . 836 L CB . 52386 1 107 . 1 . 1 34 34 LEU CG C 13 26.491 0.000 . 1 . . . . . 836 L CG . 52386 1 108 . 1 . 1 34 34 LEU CD1 C 13 24.492 0.175 . 1 . . . . . 836 L CD1 . 52386 1 109 . 1 . 1 34 34 LEU CD2 C 13 23.565 0.000 . 1 . . . . . 836 L CD2 . 52386 1 110 . 1 . 1 34 34 LEU N N 15 122.097 0.076 . 1 . . . . . 836 L N . 52386 1 111 . 1 . 1 35 35 ALA H H 1 8.113 0.001 . 1 . . . . . 837 A H . 52386 1 112 . 1 . 1 35 35 ALA HA H 1 3.933 0.000 . 1 . . . . . 837 A HA . 52386 1 113 . 1 . 1 35 35 ALA HB1 H 1 1.255 0.001 . 1 . . . . . 837 A HB . 52386 1 114 . 1 . 1 35 35 ALA HB2 H 1 1.255 0.001 . 1 . . . . . 837 A HB . 52386 1 115 . 1 . 1 35 35 ALA HB3 H 1 1.255 0.001 . 1 . . . . . 837 A HB . 52386 1 116 . 1 . 1 35 35 ALA CA C 13 52.628 0.000 . 1 . . . . . 837 A CA . 52386 1 117 . 1 . 1 35 35 ALA CB C 13 19.309 0.038 . 1 . . . . . 837 A CB . 52386 1 118 . 1 . 1 35 35 ALA N N 15 118.818 0.020 . 1 . . . . . 837 A N . 52386 1 119 . 1 . 1 38 38 LYS C C 13 176.524 0.000 . 1 . . . . . 840 K C . 52386 1 120 . 1 . 1 39 39 ASN H H 1 8.758 0.003 . 1 . . . . . 841 N H . 52386 1 121 . 1 . 1 39 39 ASN HA H 1 4.579 0.003 . 1 . . . . . 841 N HA . 52386 1 122 . 1 . 1 39 39 ASN HB2 H 1 2.991 0.000 . 2 . . . . . 841 N HB2 . 52386 1 123 . 1 . 1 39 39 ASN HB3 H 1 2.626 0.006 . 2 . . . . . 841 N HB3 . 52386 1 124 . 1 . 1 39 39 ASN C C 13 171.518 0.000 . 1 . . . . . 841 N C . 52386 1 125 . 1 . 1 39 39 ASN CA C 13 53.810 0.061 . 1 . . . . . 841 N CA . 52386 1 126 . 1 . 1 39 39 ASN CB C 13 39.168 0.103 . 1 . . . . . 841 N CB . 52386 1 127 . 1 . 1 39 39 ASN N N 15 116.976 0.021 . 1 . . . . . 841 N N . 52386 1 128 . 1 . 1 40 40 TYR H H 1 6.644 0.001 . 1 . . . . . 842 Y H . 52386 1 129 . 1 . 1 40 40 TYR HA H 1 4.897 0.006 . 1 . . . . . 842 Y HA . 52386 1 130 . 1 . 1 40 40 TYR HB2 H 1 2.784 0.007 . 2 . . . . . 842 Y HB2 . 52386 1 131 . 1 . 1 40 40 TYR HB3 H 1 1.597 0.005 . 2 . . . . . 842 Y HB3 . 52386 1 132 . 1 . 1 40 40 TYR HD1 H 1 6.249 0.006 . 1 . . . . . 842 Y HD . 52386 1 133 . 1 . 1 40 40 TYR HD2 H 1 6.249 0.006 . 1 . . . . . 842 Y HD . 52386 1 134 . 1 . 1 40 40 TYR C C 13 171.745 0.000 . 1 . . . . . 842 Y C . 52386 1 135 . 1 . 1 40 40 TYR CA C 13 54.968 0.120 . 1 . . . . . 842 Y CA . 52386 1 136 . 1 . 1 40 40 TYR CB C 13 40.339 0.036 . 1 . . . . . 842 Y CB . 52386 1 137 . 1 . 1 40 40 TYR N N 15 112.535 0.020 . 1 . . . . . 842 Y N . 52386 1 138 . 1 . 1 41 41 ILE H H 1 8.694 0.003 . 1 . . . . . 843 I H . 52386 1 139 . 1 . 1 41 41 ILE HA H 1 4.920 0.013 . 1 . . . . . 843 I HA . 52386 1 140 . 1 . 1 41 41 ILE HB H 1 1.552 0.003 . 1 . . . . . 843 I HB . 52386 1 141 . 1 . 1 41 41 ILE HG21 H 1 0.789 0.002 . 1 . . . . . 843 I HG2 . 52386 1 142 . 1 . 1 41 41 ILE HG22 H 1 0.789 0.002 . 1 . . . . . 843 I HG2 . 52386 1 143 . 1 . 1 41 41 ILE HG23 H 1 0.789 0.002 . 1 . . . . . 843 I HG2 . 52386 1 144 . 1 . 1 41 41 ILE HD11 H 1 0.662 0.002 . 1 . . . . . 843 I HD1 . 52386 1 145 . 1 . 1 41 41 ILE HD12 H 1 0.662 0.002 . 1 . . . . . 843 I HD1 . 52386 1 146 . 1 . 1 41 41 ILE HD13 H 1 0.662 0.002 . 1 . . . . . 843 I HD1 . 52386 1 147 . 1 . 1 41 41 ILE C C 13 174.151 0.000 . 1 . . . . . 843 I C . 52386 1 148 . 1 . 1 41 41 ILE CA C 13 59.121 0.059 . 1 . . . . . 843 I CA . 52386 1 149 . 1 . 1 41 41 ILE CB C 13 43.310 0.011 . 1 . . . . . 843 I CB . 52386 1 150 . 1 . 1 41 41 ILE CG2 C 13 17.310 0.000 . 1 . . . . . 843 I CG2 . 52386 1 151 . 1 . 1 41 41 ILE CD1 C 13 14.757 0.000 . 1 . . . . . 843 I CD1 . 52386 1 152 . 1 . 1 41 41 ILE N N 15 115.946 0.033 . 1 . . . . . 843 I N . 52386 1 153 . 1 . 1 42 42 THR H H 1 9.093 0.007 . 1 . . . . . 844 T H . 52386 1 154 . 1 . 1 42 42 THR HA H 1 5.375 0.005 . 1 . . . . . 844 T HA . 52386 1 155 . 1 . 1 42 42 THR HB H 1 4.687 0.006 . 1 . . . . . 844 T HB . 52386 1 156 . 1 . 1 42 42 THR HG21 H 1 1.266 0.004 . 1 . . . . . 844 T HG2 . 52386 1 157 . 1 . 1 42 42 THR HG22 H 1 1.266 0.004 . 1 . . . . . 844 T HG2 . 52386 1 158 . 1 . 1 42 42 THR HG23 H 1 1.266 0.004 . 1 . . . . . 844 T HG2 . 52386 1 159 . 1 . 1 42 42 THR C C 13 176.065 0.000 . 1 . . . . . 844 T C . 52386 1 160 . 1 . 1 42 42 THR CA C 13 60.361 0.051 . 1 . . . . . 844 T CA . 52386 1 161 . 1 . 1 42 42 THR CB C 13 71.485 0.019 . 1 . . . . . 844 T CB . 52386 1 162 . 1 . 1 42 42 THR CG2 C 13 22.098 0.019 . 1 . . . . . 844 T CG2 . 52386 1 163 . 1 . 1 42 42 THR N N 15 116.770 0.022 . 1 . . . . . 844 T N . 52386 1 164 . 1 . 1 43 43 MET H H 1 8.702 0.007 . 1 . . . . . 845 M H . 52386 1 165 . 1 . 1 43 43 MET HA H 1 3.853 0.005 . 1 . . . . . 845 M HA . 52386 1 166 . 1 . 1 43 43 MET HB2 H 1 2.174 0.006 . 2 . . . . . 845 M HB2 . 52386 1 167 . 1 . 1 43 43 MET HB3 H 1 2.039 0.008 . 2 . . . . . 845 M HB3 . 52386 1 168 . 1 . 1 43 43 MET HG2 H 1 2.878 0.010 . 2 . . . . . 845 M HG2 . 52386 1 169 . 1 . 1 43 43 MET HG3 H 1 2.504 0.000 . 2 . . . . . 845 M HG3 . 52386 1 170 . 1 . 1 43 43 MET HE1 H 1 2.151 0.001 . 1 . . . . . 845 M HE . 52386 1 171 . 1 . 1 43 43 MET HE2 H 1 2.151 0.001 . 1 . . . . . 845 M HE . 52386 1 172 . 1 . 1 43 43 MET HE3 H 1 2.151 0.001 . 1 . . . . . 845 M HE . 52386 1 173 . 1 . 1 43 43 MET C C 13 177.604 0.000 . 1 . . . . . 845 M C . 52386 1 174 . 1 . 1 43 43 MET CA C 13 60.415 0.028 . 1 . . . . . 845 M CA . 52386 1 175 . 1 . 1 43 43 MET CB C 13 32.950 0.104 . 1 . . . . . 845 M CB . 52386 1 176 . 1 . 1 43 43 MET CE C 13 17.542 0.000 . 1 . . . . . 845 M CE . 52386 1 177 . 1 . 1 43 43 MET N N 15 119.865 0.030 . 1 . . . . . 845 M N . 52386 1 178 . 1 . 1 44 44 ASP H H 1 8.350 0.001 . 1 . . . . . 846 D H . 52386 1 179 . 1 . 1 44 44 ASP HA H 1 4.303 0.003 . 1 . . . . . 846 D HA . 52386 1 180 . 1 . 1 44 44 ASP HB2 H 1 2.574 0.003 . 1 . . . . . 846 D HB . 52386 1 181 . 1 . 1 44 44 ASP HB3 H 1 2.574 0.003 . 1 . . . . . 846 D HB . 52386 1 182 . 1 . 1 44 44 ASP C C 13 178.962 0.000 . 1 . . . . . 846 D C . 52386 1 183 . 1 . 1 44 44 ASP CA C 13 57.499 0.062 . 1 . . . . . 846 D CA . 52386 1 184 . 1 . 1 44 44 ASP CB C 13 40.633 0.021 . 1 . . . . . 846 D CB . 52386 1 185 . 1 . 1 44 44 ASP N N 15 116.358 0.018 . 1 . . . . . 846 D N . 52386 1 186 . 1 . 1 45 45 GLU H H 1 7.726 0.003 . 1 . . . . . 847 E H . 52386 1 187 . 1 . 1 45 45 GLU HA H 1 3.864 0.003 . 1 . . . . . 847 E HA . 52386 1 188 . 1 . 1 45 45 GLU HB2 H 1 2.378 0.002 . 2 . . . . . 847 E HB2 . 52386 1 189 . 1 . 1 45 45 GLU HB3 H 1 1.814 0.003 . 2 . . . . . 847 E HB3 . 52386 1 190 . 1 . 1 45 45 GLU C C 13 178.753 0.000 . 1 . . . . . 847 E C . 52386 1 191 . 1 . 1 45 45 GLU CA C 13 59.829 0.039 . 1 . . . . . 847 E CA . 52386 1 192 . 1 . 1 45 45 GLU CB C 13 29.754 0.007 . 1 . . . . . 847 E CB . 52386 1 193 . 1 . 1 45 45 GLU CG C 13 37.706 0.000 . 1 . . . . . 847 E CG . 52386 1 194 . 1 . 1 45 45 GLU N N 15 120.248 0.017 . 1 . . . . . 847 E N . 52386 1 195 . 1 . 1 46 46 LEU H H 1 7.816 0.002 . 1 . . . . . 848 L H . 52386 1 196 . 1 . 1 46 46 LEU HA H 1 3.841 0.003 . 1 . . . . . 848 L HA . 52386 1 197 . 1 . 1 46 46 LEU HB2 H 1 2.009 0.003 . 2 . . . . . 848 L HB2 . 52386 1 198 . 1 . 1 46 46 LEU HB3 H 1 1.183 0.004 . 2 . . . . . 848 L HB3 . 52386 1 199 . 1 . 1 46 46 LEU HG H 1 1.655 0.004 . 1 . . . . . 848 L HG . 52386 1 200 . 1 . 1 46 46 LEU HD11 H 1 0.681 0.001 . 1 . . . . . 848 L HD1 . 52386 1 201 . 1 . 1 46 46 LEU HD12 H 1 0.681 0.001 . 1 . . . . . 848 L HD1 . 52386 1 202 . 1 . 1 46 46 LEU HD13 H 1 0.681 0.001 . 1 . . . . . 848 L HD1 . 52386 1 203 . 1 . 1 46 46 LEU HD21 H 1 0.780 0.002 . 1 . . . . . 848 L HD2 . 52386 1 204 . 1 . 1 46 46 LEU HD22 H 1 0.780 0.002 . 1 . . . . . 848 L HD2 . 52386 1 205 . 1 . 1 46 46 LEU HD23 H 1 0.780 0.002 . 1 . . . . . 848 L HD2 . 52386 1 206 . 1 . 1 46 46 LEU C C 13 178.087 0.000 . 1 . . . . . 848 L C . 52386 1 207 . 1 . 1 46 46 LEU CA C 13 58.812 0.035 . 1 . . . . . 848 L CA . 52386 1 208 . 1 . 1 46 46 LEU CB C 13 42.635 0.017 . 1 . . . . . 848 L CB . 52386 1 209 . 1 . 1 46 46 LEU CG C 13 27.689 0.000 . 1 . . . . . 848 L CG . 52386 1 210 . 1 . 1 46 46 LEU CD1 C 13 27.789 0.018 . 1 . . . . . 848 L CD1 . 52386 1 211 . 1 . 1 46 46 LEU CD2 C 13 24.776 0.009 . 1 . . . . . 848 L CD2 . 52386 1 212 . 1 . 1 46 46 LEU N N 15 118.441 0.017 . 1 . . . . . 848 L N . 52386 1 213 . 1 . 1 47 47 ARG H H 1 8.000 0.002 . 1 . . . . . 849 R H . 52386 1 214 . 1 . 1 47 47 ARG HA H 1 3.929 0.009 . 1 . . . . . 849 R HA . 52386 1 215 . 1 . 1 47 47 ARG HB2 H 1 1.828 0.007 . 2 . . . . . 849 R HB2 . 52386 1 216 . 1 . 1 47 47 ARG HB3 H 1 1.732 0.012 . 2 . . . . . 849 R HB3 . 52386 1 217 . 1 . 1 47 47 ARG C C 13 178.030 0.000 . 1 . . . . . 849 R C . 52386 1 218 . 1 . 1 47 47 ARG CA C 13 58.694 0.042 . 1 . . . . . 849 R CA . 52386 1 219 . 1 . 1 47 47 ARG CB C 13 30.025 0.102 . 1 . . . . . 849 R CB . 52386 1 220 . 1 . 1 47 47 ARG N N 15 113.696 0.032 . 1 . . . . . 849 R N . 52386 1 221 . 1 . 1 48 48 ARG H H 1 7.718 0.001 . 1 . . . . . 850 R H . 52386 1 222 . 1 . 1 48 48 ARG HA H 1 4.193 0.003 . 1 . . . . . 850 R HA . 52386 1 223 . 1 . 1 48 48 ARG HB2 H 1 1.949 0.002 . 1 . . . . . 850 R HB . 52386 1 224 . 1 . 1 48 48 ARG HB3 H 1 1.949 0.002 . 1 . . . . . 850 R HB . 52386 1 225 . 1 . 1 48 48 ARG C C 13 178.150 0.000 . 1 . . . . . 850 R C . 52386 1 226 . 1 . 1 48 48 ARG CA C 13 58.403 0.056 . 1 . . . . . 850 R CA . 52386 1 227 . 1 . 1 48 48 ARG CB C 13 31.205 0.005 . 1 . . . . . 850 R CB . 52386 1 228 . 1 . 1 48 48 ARG N N 15 117.884 0.008 . 1 . . . . . 850 R N . 52386 1 229 . 1 . 1 49 49 GLU H H 1 7.554 0.002 . 1 . . . . . 851 E H . 52386 1 230 . 1 . 1 49 49 GLU HA H 1 4.449 0.003 . 1 . . . . . 851 E HA . 52386 1 231 . 1 . 1 49 49 GLU HB2 H 1 2.161 0.000 . 2 . . . . . 851 E HB2 . 52386 1 232 . 1 . 1 49 49 GLU HB3 H 1 1.649 0.000 . 2 . . . . . 851 E HB3 . 52386 1 233 . 1 . 1 49 49 GLU C C 13 176.382 0.000 . 1 . . . . . 851 E C . 52386 1 234 . 1 . 1 49 49 GLU CA C 13 56.820 0.072 . 1 . . . . . 851 E CA . 52386 1 235 . 1 . 1 49 49 GLU CB C 13 31.589 0.038 . 1 . . . . . 851 E CB . 52386 1 236 . 1 . 1 49 49 GLU N N 15 114.690 0.020 . 1 . . . . . 851 E N . 52386 1 237 . 1 . 1 50 50 LEU H H 1 7.776 0.003 . 1 . . . . . 852 L H . 52386 1 238 . 1 . 1 50 50 LEU HA H 1 4.910 0.002 . 1 . . . . . 852 L HA . 52386 1 239 . 1 . 1 50 50 LEU HB2 H 1 1.770 0.003 . 2 . . . . . 852 L HB2 . 52386 1 240 . 1 . 1 50 50 LEU HB3 H 1 1.323 0.005 . 2 . . . . . 852 L HB3 . 52386 1 241 . 1 . 1 50 50 LEU HG H 1 1.637 0.000 . 1 . . . . . 852 L HG . 52386 1 242 . 1 . 1 50 50 LEU HD11 H 1 0.835 0.003 . 1 . . . . . 852 L HD1 . 52386 1 243 . 1 . 1 50 50 LEU HD12 H 1 0.835 0.003 . 1 . . . . . 852 L HD1 . 52386 1 244 . 1 . 1 50 50 LEU HD13 H 1 0.835 0.003 . 1 . . . . . 852 L HD1 . 52386 1 245 . 1 . 1 50 50 LEU HD21 H 1 0.826 0.006 . 1 . . . . . 852 L HD2 . 52386 1 246 . 1 . 1 50 50 LEU HD22 H 1 0.826 0.006 . 1 . . . . . 852 L HD2 . 52386 1 247 . 1 . 1 50 50 LEU HD23 H 1 0.826 0.006 . 1 . . . . . 852 L HD2 . 52386 1 248 . 1 . 1 50 50 LEU CA C 13 52.160 0.000 . 1 . . . . . 852 L CA . 52386 1 249 . 1 . 1 50 50 LEU CB C 13 42.810 0.000 . 1 . . . . . 852 L CB . 52386 1 250 . 1 . 1 50 50 LEU CD1 C 13 27.009 0.000 . 1 . . . . . 852 L CD1 . 52386 1 251 . 1 . 1 50 50 LEU CD2 C 13 23.175 0.000 . 1 . . . . . 852 L CD2 . 52386 1 252 . 1 . 1 50 50 LEU N N 15 118.490 0.017 . 1 . . . . . 852 L N . 52386 1 253 . 1 . 1 52 52 PRO HA H 1 4.274 0.000 . 1 . . . . . 854 P HA . 52386 1 254 . 1 . 1 52 52 PRO HB2 H 1 2.444 0.009 . 2 . . . . . 854 P HB2 . 52386 1 255 . 1 . 1 52 52 PRO HB3 H 1 2.045 0.005 . 2 . . . . . 854 P HB3 . 52386 1 256 . 1 . 1 52 52 PRO C C 13 178.044 0.000 . 1 . . . . . 854 P C . 52386 1 257 . 1 . 1 52 52 PRO CA C 13 66.532 0.011 . 1 . . . . . 854 P CA . 52386 1 258 . 1 . 1 52 52 PRO CB C 13 32.232 0.026 . 1 . . . . . 854 P CB . 52386 1 259 . 1 . 1 53 53 ASP H H 1 8.773 0.001 . 1 . . . . . 855 D H . 52386 1 260 . 1 . 1 53 53 ASP HA H 1 4.339 0.006 . 1 . . . . . 855 D HA . 52386 1 261 . 1 . 1 53 53 ASP HB2 H 1 2.711 0.001 . 2 . . . . . 855 D HB2 . 52386 1 262 . 1 . 1 53 53 ASP HB3 H 1 2.571 0.013 . 2 . . . . . 855 D HB3 . 52386 1 263 . 1 . 1 53 53 ASP C C 13 179.162 0.000 . 1 . . . . . 855 D C . 52386 1 264 . 1 . 1 53 53 ASP CA C 13 57.031 0.048 . 1 . . . . . 855 D CA . 52386 1 265 . 1 . 1 53 53 ASP CB C 13 39.284 0.004 . 1 . . . . . 855 D CB . 52386 1 266 . 1 . 1 53 53 ASP N N 15 114.891 0.015 . 1 . . . . . 855 D N . 52386 1 267 . 1 . 1 54 54 GLN H H 1 7.414 0.002 . 1 . . . . . 856 Q H . 52386 1 268 . 1 . 1 54 54 GLN HA H 1 4.152 0.004 . 1 . . . . . 856 Q HA . 52386 1 269 . 1 . 1 54 54 GLN HB2 H 1 2.046 0.010 . 2 . . . . . 856 Q HB2 . 52386 1 270 . 1 . 1 54 54 GLN HB3 H 1 1.994 0.000 . 2 . . . . . 856 Q HB3 . 52386 1 271 . 1 . 1 54 54 GLN C C 13 178.079 0.000 . 1 . . . . . 856 Q C . 52386 1 272 . 1 . 1 54 54 GLN CA C 13 58.777 0.067 . 1 . . . . . 856 Q CA . 52386 1 273 . 1 . 1 54 54 GLN CB C 13 29.437 0.021 . 1 . . . . . 856 Q CB . 52386 1 274 . 1 . 1 54 54 GLN N N 15 120.875 0.034 . 1 . . . . . 856 Q N . 52386 1 275 . 1 . 1 55 55 ALA H H 1 8.821 0.001 . 1 . . . . . 857 A H . 52386 1 276 . 1 . 1 55 55 ALA HA H 1 3.796 0.002 . 1 . . . . . 857 A HA . 52386 1 277 . 1 . 1 55 55 ALA HB1 H 1 1.323 0.003 . 1 . . . . . 857 A HB . 52386 1 278 . 1 . 1 55 55 ALA HB2 H 1 1.323 0.003 . 1 . . . . . 857 A HB . 52386 1 279 . 1 . 1 55 55 ALA HB3 H 1 1.323 0.003 . 1 . . . . . 857 A HB . 52386 1 280 . 1 . 1 55 55 ALA C C 13 179.213 0.000 . 1 . . . . . 857 A C . 52386 1 281 . 1 . 1 55 55 ALA CA C 13 56.425 0.040 . 1 . . . . . 857 A CA . 52386 1 282 . 1 . 1 55 55 ALA CB C 13 18.031 0.023 . 1 . . . . . 857 A CB . 52386 1 283 . 1 . 1 55 55 ALA N N 15 122.751 0.012 . 1 . . . . . 857 A N . 52386 1 284 . 1 . 1 56 56 GLU H H 1 8.299 0.004 . 1 . . . . . 858 E H . 52386 1 285 . 1 . 1 56 56 GLU HA H 1 4.004 0.004 . 1 . . . . . 858 E HA . 52386 1 286 . 1 . 1 56 56 GLU HB2 H 1 2.138 0.006 . 2 . . . . . 858 E HB2 . 52386 1 287 . 1 . 1 56 56 GLU HB3 H 1 2.026 0.008 . 2 . . . . . 858 E HB3 . 52386 1 288 . 1 . 1 56 56 GLU C C 13 179.205 0.000 . 1 . . . . . 858 E C . 52386 1 289 . 1 . 1 56 56 GLU CA C 13 58.920 0.020 . 1 . . . . . 858 E CA . 52386 1 290 . 1 . 1 56 56 GLU CB C 13 28.633 0.008 . 1 . . . . . 858 E CB . 52386 1 291 . 1 . 1 56 56 GLU N N 15 114.303 0.017 . 1 . . . . . 858 E N . 52386 1 292 . 1 . 1 57 57 TYR H H 1 7.628 0.001 . 1 . . . . . 859 Y H . 52386 1 293 . 1 . 1 57 57 TYR HA H 1 4.099 0.009 . 1 . . . . . 859 Y HA . 52386 1 294 . 1 . 1 57 57 TYR HB2 H 1 3.374 0.012 . 2 . . . . . 859 Y HB2 . 52386 1 295 . 1 . 1 57 57 TYR HB3 H 1 3.279 0.006 . 2 . . . . . 859 Y HB3 . 52386 1 296 . 1 . 1 57 57 TYR HD1 H 1 7.220 0.002 . 1 . . . . . 859 Y HD . 52386 1 297 . 1 . 1 57 57 TYR HD2 H 1 7.220 0.002 . 1 . . . . . 859 Y HD . 52386 1 298 . 1 . 1 57 57 TYR HE1 H 1 6.843 0.005 . 1 . . . . . 859 Y HE . 52386 1 299 . 1 . 1 57 57 TYR HE2 H 1 6.843 0.005 . 1 . . . . . 859 Y HE . 52386 1 300 . 1 . 1 57 57 TYR C C 13 177.611 0.000 . 1 . . . . . 859 Y C . 52386 1 301 . 1 . 1 57 57 TYR CA C 13 61.461 0.030 . 1 . . . . . 859 Y CA . 52386 1 302 . 1 . 1 57 57 TYR CB C 13 38.866 0.058 . 1 . . . . . 859 Y CB . 52386 1 303 . 1 . 1 57 57 TYR N N 15 120.605 0.023 . 1 . . . . . 859 Y N . 52386 1 304 . 1 . 1 58 58 CYS H H 1 7.982 0.003 . 1 . . . . . 860 C H . 52386 1 305 . 1 . 1 58 58 CYS HA H 1 3.936 0.004 . 1 . . . . . 860 C HA . 52386 1 306 . 1 . 1 58 58 CYS HB2 H 1 3.040 0.004 . 2 . . . . . 860 C HB2 . 52386 1 307 . 1 . 1 58 58 CYS HB3 H 1 2.520 0.008 . 2 . . . . . 860 C HB3 . 52386 1 308 . 1 . 1 58 58 CYS C C 13 176.489 0.000 . 1 . . . . . 860 C C . 52386 1 309 . 1 . 1 58 58 CYS CA C 13 64.170 0.016 . 1 . . . . . 860 C CA . 52386 1 310 . 1 . 1 58 58 CYS CB C 13 27.473 0.012 . 1 . . . . . 860 C CB . 52386 1 311 . 1 . 1 58 58 CYS N N 15 115.482 0.033 . 1 . . . . . 860 C N . 52386 1 312 . 1 . 1 59 59 ILE H H 1 8.399 0.002 . 1 . . . . . 861 I H . 52386 1 313 . 1 . 1 59 59 ILE HA H 1 3.325 0.002 . 1 . . . . . 861 I HA . 52386 1 314 . 1 . 1 59 59 ILE HB H 1 1.715 0.010 . 1 . . . . . 861 I HB . 52386 1 315 . 1 . 1 59 59 ILE HG21 H 1 0.891 0.002 . 1 . . . . . 861 I HG2 . 52386 1 316 . 1 . 1 59 59 ILE HG22 H 1 0.891 0.002 . 1 . . . . . 861 I HG2 . 52386 1 317 . 1 . 1 59 59 ILE HG23 H 1 0.891 0.002 . 1 . . . . . 861 I HG2 . 52386 1 318 . 1 . 1 59 59 ILE HD11 H 1 0.807 0.001 . 1 . . . . . 861 I HD1 . 52386 1 319 . 1 . 1 59 59 ILE HD12 H 1 0.807 0.001 . 1 . . . . . 861 I HD1 . 52386 1 320 . 1 . 1 59 59 ILE HD13 H 1 0.807 0.001 . 1 . . . . . 861 I HD1 . 52386 1 321 . 1 . 1 59 59 ILE C C 13 176.981 0.000 . 1 . . . . . 861 I C . 52386 1 322 . 1 . 1 59 59 ILE CA C 13 65.675 0.002 . 1 . . . . . 861 I CA . 52386 1 323 . 1 . 1 59 59 ILE CB C 13 38.550 0.026 . 1 . . . . . 861 I CB . 52386 1 324 . 1 . 1 59 59 ILE CG2 C 13 17.035 0.000 . 1 . . . . . 861 I CG2 . 52386 1 325 . 1 . 1 59 59 ILE CD1 C 13 13.884 0.000 . 1 . . . . . 861 I CD1 . 52386 1 326 . 1 . 1 59 59 ILE N N 15 119.789 0.030 . 1 . . . . . 861 I N . 52386 1 327 . 1 . 1 60 60 ALA H H 1 7.405 0.003 . 1 . . . . . 862 A H . 52386 1 328 . 1 . 1 60 60 ALA HA H 1 4.167 0.005 . 1 . . . . . 862 A HA . 52386 1 329 . 1 . 1 60 60 ALA HB1 H 1 1.396 0.003 . 1 . . . . . 862 A HB . 52386 1 330 . 1 . 1 60 60 ALA HB2 H 1 1.396 0.003 . 1 . . . . . 862 A HB . 52386 1 331 . 1 . 1 60 60 ALA HB3 H 1 1.396 0.003 . 1 . . . . . 862 A HB . 52386 1 332 . 1 . 1 60 60 ALA C C 13 178.642 0.000 . 1 . . . . . 862 A C . 52386 1 333 . 1 . 1 60 60 ALA CA C 13 53.691 0.029 . 1 . . . . . 862 A CA . 52386 1 334 . 1 . 1 60 60 ALA CB C 13 18.945 0.021 . 1 . . . . . 862 A CB . 52386 1 335 . 1 . 1 60 60 ALA N N 15 117.203 0.016 . 1 . . . . . 862 A N . 52386 1 336 . 1 . 1 61 61 ARG H H 1 7.267 0.002 . 1 . . . . . 863 R H . 52386 1 337 . 1 . 1 61 61 ARG HA H 1 4.298 0.000 . 1 . . . . . 863 R HA . 52386 1 338 . 1 . 1 61 61 ARG HB2 H 1 1.396 0.000 . 1 . . . . . 863 R HB . 52386 1 339 . 1 . 1 61 61 ARG HB3 H 1 1.396 0.000 . 1 . . . . . 863 R HB . 52386 1 340 . 1 . 1 61 61 ARG CA C 13 55.922 0.000 . 1 . . . . . 863 R CA . 52386 1 341 . 1 . 1 61 61 ARG CB C 13 31.744 0.000 . 1 . . . . . 863 R CB . 52386 1 342 . 1 . 1 61 61 ARG N N 15 115.683 0.024 . 1 . . . . . 863 R N . 52386 1 343 . 1 . 1 62 62 MET HE1 H 1 1.168 0.007 . 1 . . . . . 864 M HE . 52386 1 344 . 1 . 1 62 62 MET HE2 H 1 1.168 0.007 . 1 . . . . . 864 M HE . 52386 1 345 . 1 . 1 62 62 MET HE3 H 1 1.168 0.007 . 1 . . . . . 864 M HE . 52386 1 346 . 1 . 1 62 62 MET CE C 13 18.569 0.000 . 1 . . . . . 864 M CE . 52386 1 347 . 1 . 1 63 63 ALA HB1 H 1 1.380 0.000 . 1 . . . . . 865 A HB . 52386 1 348 . 1 . 1 63 63 ALA HB2 H 1 1.380 0.000 . 1 . . . . . 865 A HB . 52386 1 349 . 1 . 1 63 63 ALA HB3 H 1 1.380 0.000 . 1 . . . . . 865 A HB . 52386 1 350 . 1 . 1 63 63 ALA CB C 13 18.527 0.000 . 1 . . . . . 865 A CB . 52386 1 351 . 1 . 1 64 64 PRO HA H 1 4.553 0.002 . 1 . . . . . 866 P HA . 52386 1 352 . 1 . 1 64 64 PRO HB2 H 1 2.364 0.000 . 2 . . . . . 866 P HB2 . 52386 1 353 . 1 . 1 64 64 PRO HB3 H 1 1.690 0.002 . 2 . . . . . 866 P HB3 . 52386 1 354 . 1 . 1 64 64 PRO C C 13 176.119 0.000 . 1 . . . . . 866 P C . 52386 1 355 . 1 . 1 64 64 PRO CA C 13 62.962 0.020 . 1 . . . . . 866 P CA . 52386 1 356 . 1 . 1 64 64 PRO CB C 13 31.962 0.010 . 1 . . . . . 866 P CB . 52386 1 357 . 1 . 1 65 65 TYR H H 1 8.148 0.002 . 1 . . . . . 867 Y H . 52386 1 358 . 1 . 1 65 65 TYR HA H 1 4.737 0.005 . 1 . . . . . 867 Y HA . 52386 1 359 . 1 . 1 65 65 TYR HB2 H 1 2.494 0.004 . 2 . . . . . 867 Y HB2 . 52386 1 360 . 1 . 1 65 65 TYR HB3 H 1 2.358 0.002 . 2 . . . . . 867 Y HB3 . 52386 1 361 . 1 . 1 65 65 TYR HD1 H 1 6.744 0.008 . 1 . . . . . 867 Y HD . 52386 1 362 . 1 . 1 65 65 TYR HD2 H 1 6.744 0.008 . 1 . . . . . 867 Y HD . 52386 1 363 . 1 . 1 65 65 TYR HE1 H 1 6.713 0.000 . 1 . . . . . 867 Y HE . 52386 1 364 . 1 . 1 65 65 TYR HE2 H 1 6.713 0.000 . 1 . . . . . 867 Y HE . 52386 1 365 . 1 . 1 65 65 TYR C C 13 176.181 0.000 . 1 . . . . . 867 Y C . 52386 1 366 . 1 . 1 65 65 TYR CA C 13 57.258 0.040 . 1 . . . . . 867 Y CA . 52386 1 367 . 1 . 1 65 65 TYR CB C 13 39.242 0.039 . 1 . . . . . 867 Y CB . 52386 1 368 . 1 . 1 65 65 TYR N N 15 122.864 0.014 . 1 . . . . . 867 Y N . 52386 1 369 . 1 . 1 66 66 THR H H 1 8.416 0.003 . 1 . . . . . 868 T H . 52386 1 370 . 1 . 1 66 66 THR HA H 1 4.367 0.005 . 1 . . . . . 868 T HA . 52386 1 371 . 1 . 1 66 66 THR HG21 H 1 0.946 0.001 . 1 . . . . . 868 T HG2 . 52386 1 372 . 1 . 1 66 66 THR HG22 H 1 0.946 0.001 . 1 . . . . . 868 T HG2 . 52386 1 373 . 1 . 1 66 66 THR HG23 H 1 0.946 0.001 . 1 . . . . . 868 T HG2 . 52386 1 374 . 1 . 1 66 66 THR C C 13 173.707 0.000 . 1 . . . . . 868 T C . 52386 1 375 . 1 . 1 66 66 THR CA C 13 60.324 0.058 . 1 . . . . . 868 T CA . 52386 1 376 . 1 . 1 66 66 THR CB C 13 68.897 0.019 . 1 . . . . . 868 T CB . 52386 1 377 . 1 . 1 66 66 THR CG2 C 13 20.710 0.019 . 1 . . . . . 868 T CG2 . 52386 1 378 . 1 . 1 66 66 THR N N 15 119.613 0.030 . 1 . . . . . 868 T N . 52386 1 379 . 1 . 1 67 67 GLY H H 1 5.438 0.006 . 1 . . . . . 869 G H . 52386 1 380 . 1 . 1 67 67 GLY HA2 H 1 4.084 0.000 . 2 . . . . . 869 G HA2 . 52386 1 381 . 1 . 1 67 67 GLY HA3 H 1 3.580 0.000 . 2 . . . . . 869 G HA3 . 52386 1 382 . 1 . 1 67 67 GLY CA C 13 45.136 0.000 . 1 . . . . . 869 G CA . 52386 1 383 . 1 . 1 67 67 GLY N N 15 105.838 0.034 . 1 . . . . . 869 G N . 52386 1 384 . 1 . 1 68 68 PRO HA H 1 4.345 0.005 . 1 . . . . . 870 P HA . 52386 1 385 . 1 . 1 68 68 PRO HB2 H 1 2.327 0.000 . 2 . . . . . 870 P HB2 . 52386 1 386 . 1 . 1 68 68 PRO HB3 H 1 2.015 0.004 . 2 . . . . . 870 P HB3 . 52386 1 387 . 1 . 1 68 68 PRO C C 13 176.581 0.000 . 1 . . . . . 870 P C . 52386 1 388 . 1 . 1 68 68 PRO CA C 13 64.926 0.000 . 1 . . . . . 870 P CA . 52386 1 389 . 1 . 1 68 68 PRO CB C 13 31.568 0.011 . 1 . . . . . 870 P CB . 52386 1 390 . 1 . 1 69 69 ASP H H 1 9.267 0.001 . 1 . . . . . 871 D H . 52386 1 391 . 1 . 1 69 69 ASP HA H 1 4.627 0.004 . 1 . . . . . 871 D HA . 52386 1 392 . 1 . 1 69 69 ASP HB2 H 1 3.099 0.000 . 2 . . . . . 871 D HB2 . 52386 1 393 . 1 . 1 69 69 ASP HB3 H 1 2.739 0.003 . 2 . . . . . 871 D HB3 . 52386 1 394 . 1 . 1 69 69 ASP C C 13 174.871 0.000 . 1 . . . . . 871 D C . 52386 1 395 . 1 . 1 69 69 ASP CA C 13 52.827 0.079 . 1 . . . . . 871 D CA . 52386 1 396 . 1 . 1 69 69 ASP CB C 13 39.062 0.018 . 1 . . . . . 871 D CB . 52386 1 397 . 1 . 1 69 69 ASP N N 15 116.093 0.015 . 1 . . . . . 871 D N . 52386 1 398 . 1 . 1 70 70 SER H H 1 7.470 0.001 . 1 . . . . . 872 S H . 52386 1 399 . 1 . 1 70 70 SER HA H 1 3.512 0.002 . 1 . . . . . 872 S HA . 52386 1 400 . 1 . 1 70 70 SER HB2 H 1 3.713 0.001 . 1 . . . . . 872 S HB . 52386 1 401 . 1 . 1 70 70 SER HB3 H 1 3.713 0.001 . 1 . . . . . 872 S HB . 52386 1 402 . 1 . 1 70 70 SER C C 13 173.303 0.000 . 1 . . . . . 872 S C . 52386 1 403 . 1 . 1 70 70 SER CA C 13 59.351 0.087 . 1 . . . . . 872 S CA . 52386 1 404 . 1 . 1 70 70 SER CB C 13 63.414 0.007 . 1 . . . . . 872 S CB . 52386 1 405 . 1 . 1 70 70 SER N N 15 112.314 0.016 . 1 . . . . . 872 S N . 52386 1 406 . 1 . 1 71 71 VAL H H 1 6.381 0.000 . 1 . . . . . 873 V H . 52386 1 407 . 1 . 1 71 71 VAL HA H 1 4.736 0.004 . 1 . . . . . 873 V HA . 52386 1 408 . 1 . 1 71 71 VAL HB H 1 2.246 0.002 . 1 . . . . . 873 V HB . 52386 1 409 . 1 . 1 71 71 VAL HG11 H 1 0.952 0.001 . 1 . . . . . 873 V HG1 . 52386 1 410 . 1 . 1 71 71 VAL HG12 H 1 0.952 0.001 . 1 . . . . . 873 V HG1 . 52386 1 411 . 1 . 1 71 71 VAL HG13 H 1 0.952 0.001 . 1 . . . . . 873 V HG1 . 52386 1 412 . 1 . 1 71 71 VAL HG21 H 1 0.585 0.009 . 1 . . . . . 873 V HG2 . 52386 1 413 . 1 . 1 71 71 VAL HG22 H 1 0.585 0.009 . 1 . . . . . 873 V HG2 . 52386 1 414 . 1 . 1 71 71 VAL HG23 H 1 0.585 0.009 . 1 . . . . . 873 V HG2 . 52386 1 415 . 1 . 1 71 71 VAL CA C 13 58.084 0.000 . 1 . . . . . 873 V CA . 52386 1 416 . 1 . 1 71 71 VAL CB C 13 32.964 0.040 . 1 . . . . . 873 V CB . 52386 1 417 . 1 . 1 71 71 VAL CG1 C 13 21.720 0.000 . 1 . . . . . 873 V CG1 . 52386 1 418 . 1 . 1 71 71 VAL CG2 C 13 18.112 0.000 . 1 . . . . . 873 V CG2 . 52386 1 419 . 1 . 1 71 71 VAL N N 15 113.521 0.016 . 1 . . . . . 873 V N . 52386 1 420 . 1 . 1 72 72 PRO HA H 1 4.298 0.019 . 1 . . . . . 874 P HA . 52386 1 421 . 1 . 1 72 72 PRO HB2 H 1 2.313 0.005 . 2 . . . . . 874 P HB2 . 52386 1 422 . 1 . 1 72 72 PRO HB3 H 1 1.843 0.006 . 2 . . . . . 874 P HB3 . 52386 1 423 . 1 . 1 72 72 PRO C C 13 177.785 0.000 . 1 . . . . . 874 P C . 52386 1 424 . 1 . 1 72 72 PRO CA C 13 64.439 0.003 . 1 . . . . . 874 P CA . 52386 1 425 . 1 . 1 72 72 PRO CB C 13 31.398 0.041 . 1 . . . . . 874 P CB . 52386 1 426 . 1 . 1 73 73 GLY H H 1 8.736 0.003 . 1 . . . . . 875 G H . 52386 1 427 . 1 . 1 73 73 GLY HA2 H 1 4.359 0.014 . 2 . . . . . 875 G HA2 . 52386 1 428 . 1 . 1 73 73 GLY HA3 H 1 3.706 0.007 . 2 . . . . . 875 G HA3 . 52386 1 429 . 1 . 1 73 73 GLY C C 13 174.190 0.000 . 1 . . . . . 875 G C . 52386 1 430 . 1 . 1 73 73 GLY CA C 13 45.543 0.040 . 1 . . . . . 875 G CA . 52386 1 431 . 1 . 1 73 73 GLY N N 15 112.192 0.019 . 1 . . . . . 875 G N . 52386 1 432 . 1 . 1 74 74 ALA H H 1 7.759 0.001 . 1 . . . . . 876 A H . 52386 1 433 . 1 . 1 74 74 ALA HA H 1 4.090 0.004 . 1 . . . . . 876 A HA . 52386 1 434 . 1 . 1 74 74 ALA HB1 H 1 1.115 0.003 . 1 . . . . . 876 A HB . 52386 1 435 . 1 . 1 74 74 ALA HB2 H 1 1.115 0.003 . 1 . . . . . 876 A HB . 52386 1 436 . 1 . 1 74 74 ALA HB3 H 1 1.115 0.003 . 1 . . . . . 876 A HB . 52386 1 437 . 1 . 1 74 74 ALA C C 13 177.250 0.000 . 1 . . . . . 876 A C . 52386 1 438 . 1 . 1 74 74 ALA CA C 13 53.205 0.028 . 1 . . . . . 876 A CA . 52386 1 439 . 1 . 1 74 74 ALA CB C 13 20.678 0.024 . 1 . . . . . 876 A CB . 52386 1 440 . 1 . 1 74 74 ALA N N 15 120.600 0.012 . 1 . . . . . 876 A N . 52386 1 441 . 1 . 1 75 75 LEU H H 1 9.563 0.001 . 1 . . . . . 877 L H . 52386 1 442 . 1 . 1 75 75 LEU HA H 1 4.824 0.003 . 1 . . . . . 877 L HA . 52386 1 443 . 1 . 1 75 75 LEU HB2 H 1 1.836 0.005 . 2 . . . . . 877 L HB2 . 52386 1 444 . 1 . 1 75 75 LEU HB3 H 1 1.157 0.003 . 2 . . . . . 877 L HB3 . 52386 1 445 . 1 . 1 75 75 LEU HD11 H 1 0.761 0.002 . 1 . . . . . 877 L HD1 . 52386 1 446 . 1 . 1 75 75 LEU HD12 H 1 0.761 0.002 . 1 . . . . . 877 L HD1 . 52386 1 447 . 1 . 1 75 75 LEU HD13 H 1 0.761 0.002 . 1 . . . . . 877 L HD1 . 52386 1 448 . 1 . 1 75 75 LEU HD21 H 1 0.651 0.001 . 1 . . . . . 877 L HD2 . 52386 1 449 . 1 . 1 75 75 LEU HD22 H 1 0.651 0.001 . 1 . . . . . 877 L HD2 . 52386 1 450 . 1 . 1 75 75 LEU HD23 H 1 0.651 0.001 . 1 . . . . . 877 L HD2 . 52386 1 451 . 1 . 1 75 75 LEU CA C 13 54.289 0.053 . 1 . . . . . 877 L CA . 52386 1 452 . 1 . 1 75 75 LEU CB C 13 44.819 0.017 . 1 . . . . . 877 L CB . 52386 1 453 . 1 . 1 75 75 LEU CD1 C 13 27.597 0.037 . 1 . . . . . 877 L CD1 . 52386 1 454 . 1 . 1 75 75 LEU CD2 C 13 22.708 0.000 . 1 . . . . . 877 L CD2 . 52386 1 455 . 1 . 1 75 75 LEU N N 15 125.701 0.017 . 1 . . . . . 877 L N . 52386 1 456 . 1 . 1 76 76 ASP H H 1 8.985 0.002 . 1 . . . . . 878 D H . 52386 1 457 . 1 . 1 76 76 ASP HA H 1 4.946 0.008 . 1 . . . . . 878 D HA . 52386 1 458 . 1 . 1 76 76 ASP HB2 H 1 3.038 0.000 . 2 . . . . . 878 D HB2 . 52386 1 459 . 1 . 1 76 76 ASP HB3 H 1 2.409 0.019 . 2 . . . . . 878 D HB3 . 52386 1 460 . 1 . 1 76 76 ASP C C 13 176.847 0.000 . 1 . . . . . 878 D C . 52386 1 461 . 1 . 1 76 76 ASP CA C 13 52.291 0.021 . 1 . . . . . 878 D CA . 52386 1 462 . 1 . 1 76 76 ASP CB C 13 41.137 0.030 . 1 . . . . . 878 D CB . 52386 1 463 . 1 . 1 76 76 ASP N N 15 119.854 0.030 . 1 . . . . . 878 D N . 52386 1 464 . 1 . 1 77 77 TYR H H 1 7.521 0.004 . 1 . . . . . 879 Y H . 52386 1 465 . 1 . 1 77 77 TYR HA H 1 4.500 0.011 . 1 . . . . . 879 Y HA . 52386 1 466 . 1 . 1 77 77 TYR HB2 H 1 2.280 0.006 . 2 . . . . . 879 Y HB2 . 52386 1 467 . 1 . 1 77 77 TYR HB3 H 1 2.259 0.005 . 2 . . . . . 879 Y HB3 . 52386 1 468 . 1 . 1 77 77 TYR HD1 H 1 6.792 0.013 . 1 . . . . . 879 Y HD . 52386 1 469 . 1 . 1 77 77 TYR HD2 H 1 6.792 0.013 . 1 . . . . . 879 Y HD . 52386 1 470 . 1 . 1 77 77 TYR HE1 H 1 6.526 0.000 . 1 . . . . . 879 Y HE . 52386 1 471 . 1 . 1 77 77 TYR HE2 H 1 6.526 0.000 . 1 . . . . . 879 Y HE . 52386 1 472 . 1 . 1 77 77 TYR CA C 13 59.152 0.000 . 1 . . . . . 879 Y CA . 52386 1 473 . 1 . 1 77 77 TYR CB C 13 37.372 0.030 . 1 . . . . . 879 Y CB . 52386 1 474 . 1 . 1 77 77 TYR N N 15 125.469 0.044 . 1 . . . . . 879 Y N . 52386 1 475 . 1 . 1 78 78 MET HE1 H 1 2.126 0.001 . 1 . . . . . 880 M HE . 52386 1 476 . 1 . 1 78 78 MET HE2 H 1 2.126 0.001 . 1 . . . . . 880 M HE . 52386 1 477 . 1 . 1 78 78 MET HE3 H 1 2.126 0.001 . 1 . . . . . 880 M HE . 52386 1 478 . 1 . 1 78 78 MET CE C 13 16.648 0.000 . 1 . . . . . 880 M CE . 52386 1 479 . 1 . 1 79 79 SER C C 13 175.347 0.000 . 1 . . . . . 881 S C . 52386 1 480 . 1 . 1 80 80 PHE H H 1 7.246 0.007 . 1 . . . . . 882 F H . 52386 1 481 . 1 . 1 80 80 PHE CA C 13 59.902 0.000 . 1 . . . . . 882 F CA . 52386 1 482 . 1 . 1 80 80 PHE CB C 13 40.463 0.000 . 1 . . . . . 882 F CB . 52386 1 483 . 1 . 1 80 80 PHE N N 15 122.593 0.022 . 1 . . . . . 882 F N . 52386 1 484 . 1 . 1 81 81 SER C C 13 174.263 0.000 . 1 . . . . . 883 S C . 52386 1 485 . 1 . 1 82 82 THR H H 1 7.801 0.005 . 1 . . . . . 884 T H . 52386 1 486 . 1 . 1 82 82 THR HA H 1 4.253 0.005 . 1 . . . . . 884 T HA . 52386 1 487 . 1 . 1 82 82 THR HB H 1 4.006 0.000 . 1 . . . . . 884 T HB . 52386 1 488 . 1 . 1 82 82 THR HG21 H 1 1.246 0.001 . 1 . . . . . 884 T HG2 . 52386 1 489 . 1 . 1 82 82 THR HG22 H 1 1.246 0.001 . 1 . . . . . 884 T HG2 . 52386 1 490 . 1 . 1 82 82 THR HG23 H 1 1.246 0.001 . 1 . . . . . 884 T HG2 . 52386 1 491 . 1 . 1 82 82 THR C C 13 175.864 0.000 . 1 . . . . . 884 T C . 52386 1 492 . 1 . 1 82 82 THR CA C 13 64.145 0.076 . 1 . . . . . 884 T CA . 52386 1 493 . 1 . 1 82 82 THR CB C 13 68.925 0.030 . 1 . . . . . 884 T CB . 52386 1 494 . 1 . 1 82 82 THR CG2 C 13 22.143 0.000 . 1 . . . . . 884 T CG2 . 52386 1 495 . 1 . 1 82 82 THR N N 15 112.684 0.023 . 1 . . . . . 884 T N . 52386 1 496 . 1 . 1 83 83 ALA H H 1 7.823 0.003 . 1 . . . . . 885 A H . 52386 1 497 . 1 . 1 83 83 ALA HA H 1 4.193 0.000 . 1 . . . . . 885 A HA . 52386 1 498 . 1 . 1 83 83 ALA HB1 H 1 1.293 0.003 . 1 . . . . . 885 A HB . 52386 1 499 . 1 . 1 83 83 ALA HB2 H 1 1.293 0.003 . 1 . . . . . 885 A HB . 52386 1 500 . 1 . 1 83 83 ALA HB3 H 1 1.293 0.003 . 1 . . . . . 885 A HB . 52386 1 501 . 1 . 1 83 83 ALA C C 13 178.416 0.000 . 1 . . . . . 885 A C . 52386 1 502 . 1 . 1 83 83 ALA CA C 13 53.335 0.013 . 1 . . . . . 885 A CA . 52386 1 503 . 1 . 1 83 83 ALA CB C 13 18.820 0.055 . 1 . . . . . 885 A CB . 52386 1 504 . 1 . 1 83 83 ALA N N 15 124.657 0.040 . 1 . . . . . 885 A N . 52386 1 505 . 1 . 1 84 84 LEU H H 1 7.915 0.001 . 1 . . . . . 886 L H . 52386 1 506 . 1 . 1 84 84 LEU HA H 1 3.984 0.001 . 1 . . . . . 886 L HA . 52386 1 507 . 1 . 1 84 84 LEU HB2 H 1 1.292 0.006 . 1 . . . . . 886 L HB . 52386 1 508 . 1 . 1 84 84 LEU HB3 H 1 1.292 0.006 . 1 . . . . . 886 L HB . 52386 1 509 . 1 . 1 84 84 LEU HD11 H 1 0.783 0.002 . 1 . . . . . 886 L HD1 . 52386 1 510 . 1 . 1 84 84 LEU HD12 H 1 0.783 0.002 . 1 . . . . . 886 L HD1 . 52386 1 511 . 1 . 1 84 84 LEU HD13 H 1 0.783 0.002 . 1 . . . . . 886 L HD1 . 52386 1 512 . 1 . 1 84 84 LEU CA C 13 56.208 0.000 . 1 . . . . . 886 L CA . 52386 1 513 . 1 . 1 84 84 LEU CB C 13 42.021 0.000 . 1 . . . . . 886 L CB . 52386 1 514 . 1 . 1 84 84 LEU CD1 C 13 24.852 0.000 . 1 . . . . . 886 L CD1 . 52386 1 515 . 1 . 1 84 84 LEU N N 15 119.754 0.026 . 1 . . . . . 886 L N . 52386 1 516 . 1 . 1 85 85 TYR HA H 1 4.423 0.000 . 1 . . . . . 887 Y HA . 52386 1 517 . 1 . 1 85 85 TYR HB2 H 1 2.756 0.004 . 1 . . . . . 887 Y HB . 52386 1 518 . 1 . 1 85 85 TYR HB3 H 1 2.756 0.004 . 1 . . . . . 887 Y HB . 52386 1 519 . 1 . 1 85 85 TYR HD1 H 1 7.133 0.011 . 1 . . . . . 887 Y HD . 52386 1 520 . 1 . 1 85 85 TYR HD2 H 1 7.133 0.011 . 1 . . . . . 887 Y HD . 52386 1 521 . 1 . 1 85 85 TYR HE1 H 1 6.750 0.000 . 1 . . . . . 887 Y HE . 52386 1 522 . 1 . 1 85 85 TYR HE2 H 1 6.750 0.000 . 1 . . . . . 887 Y HE . 52386 1 523 . 1 . 1 85 85 TYR C C 13 176.248 0.000 . 1 . . . . . 887 Y C . 52386 1 524 . 1 . 1 85 85 TYR CA C 13 58.669 0.000 . 1 . . . . . 887 Y CA . 52386 1 525 . 1 . 1 85 85 TYR CB C 13 38.734 0.046 . 1 . . . . . 887 Y CB . 52386 1 526 . 1 . 1 86 86 GLY H H 1 7.940 0.009 . 1 . . . . . 888 G H . 52386 1 527 . 1 . 1 86 86 GLY HA2 H 1 3.891 0.003 . 1 . . . . . 888 G HA . 52386 1 528 . 1 . 1 86 86 GLY HA3 H 1 3.891 0.003 . 1 . . . . . 888 G HA . 52386 1 529 . 1 . 1 86 86 GLY C C 13 173.904 0.000 . 1 . . . . . 888 G C . 52386 1 530 . 1 . 1 86 86 GLY CA C 13 45.317 0.046 . 1 . . . . . 888 G CA . 52386 1 531 . 1 . 1 86 86 GLY N N 15 110.083 0.075 . 1 . . . . . 888 G N . 52386 1 532 . 1 . 1 87 87 GLU H H 1 8.142 0.003 . 1 . . . . . 889 E H . 52386 1 533 . 1 . 1 87 87 GLU HA H 1 4.312 0.008 . 1 . . . . . 889 E HA . 52386 1 534 . 1 . 1 87 87 GLU HB2 H 1 2.077 0.003 . 2 . . . . . 889 E HB2 . 52386 1 535 . 1 . 1 87 87 GLU HB3 H 1 1.915 0.001 . 2 . . . . . 889 E HB3 . 52386 1 536 . 1 . 1 87 87 GLU C C 13 176.553 0.000 . 1 . . . . . 889 E C . 52386 1 537 . 1 . 1 87 87 GLU CA C 13 56.686 0.063 . 1 . . . . . 889 E CA . 52386 1 538 . 1 . 1 87 87 GLU CB C 13 30.400 0.005 . 1 . . . . . 889 E CB . 52386 1 539 . 1 . 1 87 87 GLU N N 15 119.967 0.011 . 1 . . . . . 889 E N . 52386 1 540 . 1 . 1 88 88 SER H H 1 8.263 0.001 . 1 . . . . . 890 S H . 52386 1 541 . 1 . 1 88 88 SER HA H 1 4.455 0.002 . 1 . . . . . 890 S HA . 52386 1 542 . 1 . 1 88 88 SER HB2 H 1 3.831 0.002 . 1 . . . . . 890 S HB . 52386 1 543 . 1 . 1 88 88 SER HB3 H 1 3.831 0.002 . 1 . . . . . 890 S HB . 52386 1 544 . 1 . 1 88 88 SER C C 13 173.995 0.000 . 1 . . . . . 890 S C . 52386 1 545 . 1 . 1 88 88 SER CA C 13 58.383 0.026 . 1 . . . . . 890 S CA . 52386 1 546 . 1 . 1 88 88 SER CB C 13 64.181 0.013 . 1 . . . . . 890 S CB . 52386 1 547 . 1 . 1 88 88 SER N N 15 116.004 0.007 . 1 . . . . . 890 S N . 52386 1 548 . 1 . 1 89 89 ASP H H 1 8.413 0.002 . 1 . . . . . 891 D H . 52386 1 549 . 1 . 1 89 89 ASP HA H 1 4.629 0.003 . 1 . . . . . 891 D HA . 52386 1 550 . 1 . 1 89 89 ASP HB2 H 1 2.716 0.003 . 2 . . . . . 891 D HB2 . 52386 1 551 . 1 . 1 89 89 ASP HB3 H 1 2.572 0.004 . 2 . . . . . 891 D HB3 . 52386 1 552 . 1 . 1 89 89 ASP C C 13 174.999 0.000 . 1 . . . . . 891 D C . 52386 1 553 . 1 . 1 89 89 ASP CA C 13 54.472 0.035 . 1 . . . . . 891 D CA . 52386 1 554 . 1 . 1 89 89 ASP CB C 13 41.111 0.018 . 1 . . . . . 891 D CB . 52386 1 555 . 1 . 1 89 89 ASP N N 15 122.891 0.004 . 1 . . . . . 891 D N . 52386 1 556 . 1 . 1 90 90 LEU H H 1 7.701 0.000 . 1 . . . . . 892 L H . 52386 1 557 . 1 . 1 90 90 LEU HA H 1 4.134 0.001 . 1 . . . . . 892 L HA . 52386 1 558 . 1 . 1 90 90 LEU HB2 H 1 1.541 0.007 . 1 . . . . . 892 L HB . 52386 1 559 . 1 . 1 90 90 LEU HB3 H 1 1.541 0.007 . 1 . . . . . 892 L HB . 52386 1 560 . 1 . 1 90 90 LEU HD11 H 1 0.861 0.002 . 1 . . . . . 892 L HD1 . 52386 1 561 . 1 . 1 90 90 LEU HD12 H 1 0.861 0.002 . 1 . . . . . 892 L HD1 . 52386 1 562 . 1 . 1 90 90 LEU HD13 H 1 0.861 0.002 . 1 . . . . . 892 L HD1 . 52386 1 563 . 1 . 1 90 90 LEU HD21 H 1 0.818 0.002 . 1 . . . . . 892 L HD2 . 52386 1 564 . 1 . 1 90 90 LEU HD22 H 1 0.818 0.002 . 1 . . . . . 892 L HD2 . 52386 1 565 . 1 . 1 90 90 LEU HD23 H 1 0.818 0.002 . 1 . . . . . 892 L HD2 . 52386 1 566 . 1 . 1 90 90 LEU CA C 13 56.937 0.000 . 1 . . . . . 892 L CA . 52386 1 567 . 1 . 1 90 90 LEU CB C 13 43.637 0.000 . 1 . . . . . 892 L CB . 52386 1 568 . 1 . 1 90 90 LEU CD1 C 13 25.284 0.000 . 1 . . . . . 892 L CD1 . 52386 1 569 . 1 . 1 90 90 LEU CD2 C 13 23.745 0.000 . 1 . . . . . 892 L CD2 . 52386 1 570 . 1 . 1 90 90 LEU N N 15 127.143 0.007 . 1 . . . . . 892 L N . 52386 1 stop_ save_