data_51818 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51818 _Entry.Title ; Backbone 1H, 13C, 15N Chemical Shift Assignment for Human Transthyretin in Solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-02 _Entry.Accession_date 2023-02-02 _Entry.Last_release_date 2023-02-02 _Entry.Original_release_date 2023-02-02 _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 Linda Cerofolini . . . . 51818 2 Kristian Vasa . . . . 51818 3 Elisa Bianconi . . . . 51818 4 Maria Salobehaj . . . . 51818 5 Giulia Cappelli . . . . 51818 6 Giulia Licciardi . . . . 51818 7 Anna Perez-Rafols . . . . 51818 8 Padilla Luis . C. . . 51818 9 Sabrina Antonacci . . . . 51818 10 Domenico Rizzo . . . . 51818 11 Enrico Ravera . . . . 51818 12 Vito Calderone . . . . 51818 13 Giacomo Parigi . . . . 51818 14 Claudio Luchinat . . . . 51818 15 Antonio Macchiarulo . . . . 51818 16 Stefano Menichetti . . . . 51818 17 Marco Fragai . . . . 51818 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51818 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 346 51818 '15N chemical shifts' 116 51818 '1H chemical shifts' 116 51818 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 . . 2024-07-29 . original BMRB . 51818 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51818 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37276329 _Citation.DOI 10.1002/anie.202303202 _Citation.Full_citation . _Citation.Title ; Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 62 _Citation.Journal_issue 31 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _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 e202303202 _Citation.Page_last e202303202 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Linda Cerofolini L. . . . 51818 1 2 Kristian Vasa K. . . . 51818 1 3 Elisa Bianconi E. . . . 51818 1 4 Maria Salobehaj M. . . . 51818 1 5 Giulia Cappelli G. . . . 51818 1 6 Alice Bonciani A. . . . 51818 1 7 Giulia Licciardi G. . . . 51818 1 8 Anna Perez-Rafols A. . . . 51818 1 9 Luis Padilla-Cortes L. . . . 51818 1 10 Sabrina Antonacci S. . . . 51818 1 11 Domenico Rizzo D. . . . 51818 1 12 Enrico Ravera E. . . . 51818 1 13 Caterina Viglianisi C. . . . 51818 1 14 Vito Calderone V. . . . 51818 1 15 Giacomo Parigi G. . . . 51818 1 16 Claudio Luchinat C. . . . 51818 1 17 Antonio Macchiarulo A. . . . 51818 1 18 Stefano Menichetti S. . . . 51818 1 19 Marco Fragai M. . . . 51818 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Paclitaxel 51818 1 'biomaterial science' 51818 1 'cytotoxic drugs' 51818 1 'protein-based biomaterials' 51818 1 'protein-drug conjugates' 51818 1 'solid-state NMR' 51818 1 transthyretin 51818 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51818 _Assembly.ID 1 _Assembly.Name 'Tetrameric Transthyretin' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 55570 _Assembly.Enzyme_commission_number . _Assembly.Details 'Homo-tetramer constituted by four identical subunits with D2 symmetry' _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 'TTR subunit 1' 1 $entity_1 . . yes native no no . . . 51818 1 2 'TTR subunit 2' 1 $entity_1 . . no native no no . . . 51818 1 3 'TTR subunit 3' 1 $entity_1 . . no native no no . . . 51818 1 4 'TTR subunit 4' 1 $entity_1 . . no native no no . . . 51818 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51818 _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 ; MGPTGTGESKCPLMVKVLDA VRGSPAINVAVHVFRKAADD TWEPFASGKTSESGELHGLT TEEEFVEGIYKVEIDTKSYW KALGISPFHEHAEVVFTAND SGPRRYTIAALLSPYSYSTT AVVTNPKE ; _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 128 _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 0 MET . 51818 1 2 1 GLY . 51818 1 3 2 PRO . 51818 1 4 3 THR . 51818 1 5 4 GLY . 51818 1 6 5 THR . 51818 1 7 6 GLY . 51818 1 8 7 GLU . 51818 1 9 8 SER . 51818 1 10 9 LYS . 51818 1 11 10 CYS . 51818 1 12 11 PRO . 51818 1 13 12 LEU . 51818 1 14 13 MET . 51818 1 15 14 VAL . 51818 1 16 15 LYS . 51818 1 17 16 VAL . 51818 1 18 17 LEU . 51818 1 19 18 ASP . 51818 1 20 19 ALA . 51818 1 21 20 VAL . 51818 1 22 21 ARG . 51818 1 23 22 GLY . 51818 1 24 23 SER . 51818 1 25 24 PRO . 51818 1 26 25 ALA . 51818 1 27 26 ILE . 51818 1 28 27 ASN . 51818 1 29 28 VAL . 51818 1 30 29 ALA . 51818 1 31 30 VAL . 51818 1 32 31 HIS . 51818 1 33 32 VAL . 51818 1 34 33 PHE . 51818 1 35 34 ARG . 51818 1 36 35 LYS . 51818 1 37 36 ALA . 51818 1 38 37 ALA . 51818 1 39 38 ASP . 51818 1 40 39 ASP . 51818 1 41 40 THR . 51818 1 42 41 TRP . 51818 1 43 42 GLU . 51818 1 44 43 PRO . 51818 1 45 44 PHE . 51818 1 46 45 ALA . 51818 1 47 46 SER . 51818 1 48 47 GLY . 51818 1 49 48 LYS . 51818 1 50 49 THR . 51818 1 51 50 SER . 51818 1 52 51 GLU . 51818 1 53 52 SER . 51818 1 54 53 GLY . 51818 1 55 54 GLU . 51818 1 56 55 LEU . 51818 1 57 56 HIS . 51818 1 58 57 GLY . 51818 1 59 58 LEU . 51818 1 60 59 THR . 51818 1 61 60 THR . 51818 1 62 61 GLU . 51818 1 63 62 GLU . 51818 1 64 63 GLU . 51818 1 65 64 PHE . 51818 1 66 65 VAL . 51818 1 67 66 GLU . 51818 1 68 67 GLY . 51818 1 69 68 ILE . 51818 1 70 69 TYR . 51818 1 71 70 LYS . 51818 1 72 71 VAL . 51818 1 73 72 GLU . 51818 1 74 73 ILE . 51818 1 75 74 ASP . 51818 1 76 75 THR . 51818 1 77 76 LYS . 51818 1 78 77 SER . 51818 1 79 78 TYR . 51818 1 80 79 TRP . 51818 1 81 80 LYS . 51818 1 82 81 ALA . 51818 1 83 82 LEU . 51818 1 84 83 GLY . 51818 1 85 84 ILE . 51818 1 86 85 SER . 51818 1 87 86 PRO . 51818 1 88 87 PHE . 51818 1 89 88 HIS . 51818 1 90 89 GLU . 51818 1 91 90 HIS . 51818 1 92 91 ALA . 51818 1 93 92 GLU . 51818 1 94 93 VAL . 51818 1 95 94 VAL . 51818 1 96 95 PHE . 51818 1 97 96 THR . 51818 1 98 97 ALA . 51818 1 99 98 ASN . 51818 1 100 99 ASP . 51818 1 101 100 SER . 51818 1 102 101 GLY . 51818 1 103 102 PRO . 51818 1 104 103 ARG . 51818 1 105 104 ARG . 51818 1 106 105 TYR . 51818 1 107 106 THR . 51818 1 108 107 ILE . 51818 1 109 108 ALA . 51818 1 110 109 ALA . 51818 1 111 110 LEU . 51818 1 112 111 LEU . 51818 1 113 112 SER . 51818 1 114 113 PRO . 51818 1 115 114 TYR . 51818 1 116 115 SER . 51818 1 117 116 TYR . 51818 1 118 117 SER . 51818 1 119 118 THR . 51818 1 120 119 THR . 51818 1 121 120 ALA . 51818 1 122 121 VAL . 51818 1 123 122 VAL . 51818 1 124 123 THR . 51818 1 125 124 ASN . 51818 1 126 125 PRO . 51818 1 127 126 LYS . 51818 1 128 127 GLU . 51818 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 51818 1 . GLY 2 2 51818 1 . PRO 3 3 51818 1 . THR 4 4 51818 1 . GLY 5 5 51818 1 . THR 6 6 51818 1 . GLY 7 7 51818 1 . GLU 8 8 51818 1 . SER 9 9 51818 1 . LYS 10 10 51818 1 . CYS 11 11 51818 1 . PRO 12 12 51818 1 . LEU 13 13 51818 1 . MET 14 14 51818 1 . VAL 15 15 51818 1 . LYS 16 16 51818 1 . VAL 17 17 51818 1 . LEU 18 18 51818 1 . ASP 19 19 51818 1 . ALA 20 20 51818 1 . VAL 21 21 51818 1 . ARG 22 22 51818 1 . GLY 23 23 51818 1 . SER 24 24 51818 1 . PRO 25 25 51818 1 . ALA 26 26 51818 1 . ILE 27 27 51818 1 . ASN 28 28 51818 1 . VAL 29 29 51818 1 . ALA 30 30 51818 1 . VAL 31 31 51818 1 . HIS 32 32 51818 1 . VAL 33 33 51818 1 . PHE 34 34 51818 1 . ARG 35 35 51818 1 . LYS 36 36 51818 1 . ALA 37 37 51818 1 . ALA 38 38 51818 1 . ASP 39 39 51818 1 . ASP 40 40 51818 1 . THR 41 41 51818 1 . TRP 42 42 51818 1 . GLU 43 43 51818 1 . PRO 44 44 51818 1 . PHE 45 45 51818 1 . ALA 46 46 51818 1 . SER 47 47 51818 1 . GLY 48 48 51818 1 . LYS 49 49 51818 1 . THR 50 50 51818 1 . SER 51 51 51818 1 . GLU 52 52 51818 1 . SER 53 53 51818 1 . GLY 54 54 51818 1 . GLU 55 55 51818 1 . LEU 56 56 51818 1 . HIS 57 57 51818 1 . GLY 58 58 51818 1 . LEU 59 59 51818 1 . THR 60 60 51818 1 . THR 61 61 51818 1 . GLU 62 62 51818 1 . GLU 63 63 51818 1 . GLU 64 64 51818 1 . PHE 65 65 51818 1 . VAL 66 66 51818 1 . GLU 67 67 51818 1 . GLY 68 68 51818 1 . ILE 69 69 51818 1 . TYR 70 70 51818 1 . LYS 71 71 51818 1 . VAL 72 72 51818 1 . GLU 73 73 51818 1 . ILE 74 74 51818 1 . ASP 75 75 51818 1 . THR 76 76 51818 1 . LYS 77 77 51818 1 . SER 78 78 51818 1 . TYR 79 79 51818 1 . TRP 80 80 51818 1 . LYS 81 81 51818 1 . ALA 82 82 51818 1 . LEU 83 83 51818 1 . GLY 84 84 51818 1 . ILE 85 85 51818 1 . SER 86 86 51818 1 . PRO 87 87 51818 1 . PHE 88 88 51818 1 . HIS 89 89 51818 1 . GLU 90 90 51818 1 . HIS 91 91 51818 1 . ALA 92 92 51818 1 . GLU 93 93 51818 1 . VAL 94 94 51818 1 . VAL 95 95 51818 1 . PHE 96 96 51818 1 . THR 97 97 51818 1 . ALA 98 98 51818 1 . ASN 99 99 51818 1 . ASP 100 100 51818 1 . SER 101 101 51818 1 . GLY 102 102 51818 1 . PRO 103 103 51818 1 . ARG 104 104 51818 1 . ARG 105 105 51818 1 . TYR 106 106 51818 1 . THR 107 107 51818 1 . ILE 108 108 51818 1 . ALA 109 109 51818 1 . ALA 110 110 51818 1 . LEU 111 111 51818 1 . LEU 112 112 51818 1 . SER 113 113 51818 1 . PRO 114 114 51818 1 . TYR 115 115 51818 1 . SER 116 116 51818 1 . TYR 117 117 51818 1 . SER 118 118 51818 1 . THR 119 119 51818 1 . THR 120 120 51818 1 . ALA 121 121 51818 1 . VAL 122 122 51818 1 . VAL 123 123 51818 1 . THR 124 124 51818 1 . ASN 125 125 51818 1 . PRO 126 126 51818 1 . LYS 127 127 51818 1 . GLU 128 128 51818 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 51818 _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 . . . . . . . . . . . . . 51818 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 51818 _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 . . BL21(DE3) . . . 51818 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51818 _Sample.ID 1 _Sample.Name sample_1 _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 'Tetrameric Transthyretin' '[U-100% 13C; U-100% 15N; U-100% 2H]' . . 1 $entity_1 . . 0.125 . . mM . . . . 51818 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51818 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51818 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51818 1 5 NaN3 'natural abundance' . . . . . . 0.1 . . % . . . . 51818 1 6 'protease inhibitors' 'natural abundance' . . . . . . 1 . . mM . . . . 51818 1 7 D2O [U-2H] . . . . . . 10 . . % . . . . 51818 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51818 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condition_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 51818 1 pH 6.5 . pH 51818 1 pressure 1 . atm 51818 1 temperature 310 . K 51818 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51818 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51818 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51818 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51818 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51818 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51818 3 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 51818 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51818 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance MHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 51818 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51818 1 2 '3D trHNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51818 1 3 '3D trHNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51818 1 4 '3D trHNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51818 1 5 '3D trHN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51818 1 6 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51818 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 51818 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_1 _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 . . . . . 51818 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 51818 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51818 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 51818 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shift_list_1 _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' . . . 51818 1 2 '3D trHNCA' . . . 51818 1 3 '3D trHNCACB' . . . 51818 1 4 '3D trHNCO' . . . 51818 1 5 '3D trHN(CA)CO' . . . 51818 1 6 '2D 1H-15N TROSY' . . . 51818 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 . . 51818 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY CA C 13 44.637 0.3 . 1 . . . . . 1 GLY CA . 51818 1 2 . 1 . 1 3 3 PRO CA C 13 63.530 0.3 . 1 . . . . . 2 PRO CA . 51818 1 3 . 1 . 1 3 3 PRO CB C 13 31.727 0.3 . 1 . . . . . 2 PRO CB . 51818 1 4 . 1 . 1 4 4 THR H H 1 8.275 0.020 . 1 . . . . . 3 THR H . 51818 1 5 . 1 . 1 4 4 THR C C 13 175.862 0.3 . 1 . . . . . 3 THR C . 51818 1 6 . 1 . 1 4 4 THR CA C 13 62.101 0.3 . 1 . . . . . 3 THR CA . 51818 1 7 . 1 . 1 4 4 THR CB C 13 69.875 0.3 . 1 . . . . . 3 THR CB . 51818 1 8 . 1 . 1 4 4 THR N N 15 113.850 0.3 . 1 . . . . . 3 THR N . 51818 1 9 . 1 . 1 5 5 GLY H H 1 8.390 0.020 . 1 . . . . . 4 GLY H . 51818 1 10 . 1 . 1 5 5 GLY C C 13 175.118 0.3 . 1 . . . . . 4 GLY C . 51818 1 11 . 1 . 1 5 5 GLY CA C 13 45.517 0.3 . 1 . . . . . 4 GLY CA . 51818 1 12 . 1 . 1 5 5 GLY N N 15 111.288 0.3 . 1 . . . . . 4 GLY N . 51818 1 13 . 1 . 1 6 6 THR H H 1 8.151 0.020 . 1 . . . . . 5 THR H . 51818 1 14 . 1 . 1 6 6 THR C C 13 176.015 0.3 . 1 . . . . . 5 THR C . 51818 1 15 . 1 . 1 6 6 THR CA C 13 62.096 0.3 . 1 . . . . . 5 THR CA . 51818 1 16 . 1 . 1 6 6 THR CB C 13 69.846 0.3 . 1 . . . . . 5 THR CB . 51818 1 17 . 1 . 1 6 6 THR N N 15 113.324 0.3 . 1 . . . . . 5 THR N . 51818 1 18 . 1 . 1 7 7 GLY H H 1 8.461 0.020 . 1 . . . . . 6 GLY H . 51818 1 19 . 1 . 1 7 7 GLY C C 13 174.832 0.3 . 1 . . . . . 6 GLY C . 51818 1 20 . 1 . 1 7 7 GLY CA C 13 45.560 0.3 . 1 . . . . . 6 GLY CA . 51818 1 21 . 1 . 1 7 7 GLY N N 15 111.305 0.3 . 1 . . . . . 6 GLY N . 51818 1 22 . 1 . 1 8 8 GLU H H 1 8.264 0.020 . 1 . . . . . 7 GLU H . 51818 1 23 . 1 . 1 8 8 GLU C C 13 177.236 0.3 . 1 . . . . . 7 GLU C . 51818 1 24 . 1 . 1 8 8 GLU CA C 13 56.682 0.3 . 1 . . . . . 7 GLU CA . 51818 1 25 . 1 . 1 8 8 GLU CB C 13 30.075 0.3 . 1 . . . . . 7 GLU CB . 51818 1 26 . 1 . 1 8 8 GLU N N 15 121.028 0.3 . 1 . . . . . 7 GLU N . 51818 1 27 . 1 . 1 9 9 SER H H 1 8.366 0.020 . 1 . . . . . 8 SER H . 51818 1 28 . 1 . 1 9 9 SER C C 13 175.292 0.3 . 1 . . . . . 8 SER C . 51818 1 29 . 1 . 1 9 9 SER CA C 13 58.635 0.3 . 1 . . . . . 8 SER CA . 51818 1 30 . 1 . 1 9 9 SER CB C 13 63.700 0.3 . 1 . . . . . 8 SER CB . 51818 1 31 . 1 . 1 9 9 SER N N 15 117.240 0.3 . 1 . . . . . 8 SER N . 51818 1 32 . 1 . 1 10 10 LYS H H 1 8.440 0.020 . 1 . . . . . 9 LYS H . 51818 1 33 . 1 . 1 10 10 LYS C C 13 176.320 0.3 . 1 . . . . . 9 LYS C . 51818 1 34 . 1 . 1 10 10 LYS CA C 13 55.824 0.3 . 1 . . . . . 9 LYS CA . 51818 1 35 . 1 . 1 10 10 LYS CB C 13 32.510 0.3 . 1 . . . . . 9 LYS CB . 51818 1 36 . 1 . 1 10 10 LYS N N 15 123.313 0.3 . 1 . . . . . 9 LYS N . 51818 1 37 . 1 . 1 11 11 CYS H H 1 8.251 0.020 . 1 . . . . . 10 CYS H . 51818 1 38 . 1 . 1 11 11 CYS C C 13 175.442 0.3 . 1 . . . . . 10 CYS C . 51818 1 39 . 1 . 1 11 11 CYS CA C 13 55.863 0.3 . 1 . . . . . 10 CYS CA . 51818 1 40 . 1 . 1 11 11 CYS CB C 13 27.755 0.3 . 1 . . . . . 10 CYS CB . 51818 1 41 . 1 . 1 11 11 CYS N N 15 122.131 0.3 . 1 . . . . . 10 CYS N . 51818 1 42 . 1 . 1 12 12 PRO CA C 13 64.502 0.3 . 1 . . . . . 11 PRO CA . 51818 1 43 . 1 . 1 12 12 PRO CB C 13 32.931 0.3 . 1 . . . . . 11 PRO CB . 51818 1 44 . 1 . 1 13 13 LEU H H 1 7.047 0.020 . 1 . . . . . 12 LEU H . 51818 1 45 . 1 . 1 13 13 LEU C C 13 173.648 0.3 . 1 . . . . . 12 LEU C . 51818 1 46 . 1 . 1 13 13 LEU CA C 13 53.999 0.3 . 1 . . . . . 12 LEU CA . 51818 1 47 . 1 . 1 13 13 LEU CB C 13 44.148 0.3 . 1 . . . . . 12 LEU CB . 51818 1 48 . 1 . 1 13 13 LEU N N 15 120.625 0.3 . 1 . . . . . 12 LEU N . 51818 1 49 . 1 . 1 14 14 MET H H 1 8.789 0.020 . 1 . . . . . 13 MET H . 51818 1 50 . 1 . 1 14 14 MET C C 13 174.412 0.3 . 1 . . . . . 13 MET C . 51818 1 51 . 1 . 1 14 14 MET CA C 13 54.802 0.3 . 1 . . . . . 13 MET CA . 51818 1 52 . 1 . 1 14 14 MET CB C 13 35.230 0.3 . 1 . . . . . 13 MET CB . 51818 1 53 . 1 . 1 14 14 MET N N 15 126.957 0.3 . 1 . . . . . 13 MET N . 51818 1 54 . 1 . 1 15 15 VAL H H 1 7.559 0.020 . 1 . . . . . 14 VAL H . 51818 1 55 . 1 . 1 15 15 VAL C C 13 173.897 0.3 . 1 . . . . . 14 VAL C . 51818 1 56 . 1 . 1 15 15 VAL CA C 13 60.259 0.3 . 1 . . . . . 14 VAL CA . 51818 1 57 . 1 . 1 15 15 VAL CB C 13 34.874 0.3 . 1 . . . . . 14 VAL CB . 51818 1 58 . 1 . 1 15 15 VAL N N 15 122.685 0.3 . 1 . . . . . 14 VAL N . 51818 1 59 . 1 . 1 16 16 LYS H H 1 8.862 0.020 . 1 . . . . . 15 LYS H . 51818 1 60 . 1 . 1 16 16 LYS C C 13 175.062 0.3 . 1 . . . . . 15 LYS C . 51818 1 61 . 1 . 1 16 16 LYS CA C 13 54.748 0.3 . 1 . . . . . 15 LYS CA . 51818 1 62 . 1 . 1 16 16 LYS CB C 13 35.853 0.3 . 1 . . . . . 15 LYS CB . 51818 1 63 . 1 . 1 16 16 LYS N N 15 127.555 0.3 . 1 . . . . . 15 LYS N . 51818 1 64 . 1 . 1 17 17 VAL H H 1 9.115 0.020 . 1 . . . . . 16 VAL H . 51818 1 65 . 1 . 1 17 17 VAL C C 13 174.679 0.3 . 1 . . . . . 16 VAL C . 51818 1 66 . 1 . 1 17 17 VAL CA C 13 60.938 0.3 . 1 . . . . . 16 VAL CA . 51818 1 67 . 1 . 1 17 17 VAL CB C 13 33.000 0.3 . 1 . . . . . 16 VAL CB . 51818 1 68 . 1 . 1 17 17 VAL N N 15 124.428 0.3 . 1 . . . . . 16 VAL N . 51818 1 69 . 1 . 1 18 18 LEU H H 1 8.669 0.020 . 1 . . . . . 17 LEU H . 51818 1 70 . 1 . 1 18 18 LEU C C 13 174.630 0.3 . 1 . . . . . 17 LEU C . 51818 1 71 . 1 . 1 18 18 LEU CA C 13 53.968 0.3 . 1 . . . . . 17 LEU CA . 51818 1 72 . 1 . 1 18 18 LEU CB C 13 46.172 0.3 . 1 . . . . . 17 LEU CB . 51818 1 73 . 1 . 1 18 18 LEU N N 15 126.737 0.3 . 1 . . . . . 17 LEU N . 51818 1 74 . 1 . 1 19 19 ASP H H 1 8.775 0.020 . 1 . . . . . 18 ASP H . 51818 1 75 . 1 . 1 19 19 ASP C C 13 177.484 0.3 . 1 . . . . . 18 ASP C . 51818 1 76 . 1 . 1 19 19 ASP CA C 13 53.461 0.3 . 1 . . . . . 18 ASP CA . 51818 1 77 . 1 . 1 19 19 ASP CB C 13 41.853 0.3 . 1 . . . . . 18 ASP CB . 51818 1 78 . 1 . 1 19 19 ASP N N 15 121.976 0.3 . 1 . . . . . 18 ASP N . 51818 1 79 . 1 . 1 20 20 ALA H H 1 9.162 0.020 . 1 . . . . . 19 ALA H . 51818 1 80 . 1 . 1 20 20 ALA C C 13 177.927 0.3 . 1 . . . . . 19 ALA C . 51818 1 81 . 1 . 1 20 20 ALA CA C 13 53.930 0.3 . 1 . . . . . 19 ALA CA . 51818 1 82 . 1 . 1 20 20 ALA CB C 13 19.005 0.3 . 1 . . . . . 19 ALA CB . 51818 1 83 . 1 . 1 20 20 ALA N N 15 128.025 0.3 . 1 . . . . . 19 ALA N . 51818 1 84 . 1 . 1 21 21 VAL H H 1 9.792 0.020 . 1 . . . . . 20 VAL H . 51818 1 85 . 1 . 1 21 21 VAL C C 13 176.864 0.3 . 1 . . . . . 20 VAL C . 51818 1 86 . 1 . 1 21 21 VAL CA C 13 65.624 0.3 . 1 . . . . . 20 VAL CA . 51818 1 87 . 1 . 1 21 21 VAL CB C 13 31.133 0.3 . 1 . . . . . 20 VAL CB . 51818 1 88 . 1 . 1 21 21 VAL N N 15 120.835 0.3 . 1 . . . . . 20 VAL N . 51818 1 89 . 1 . 1 22 22 ARG H H 1 8.412 0.020 . 1 . . . . . 21 ARG H . 51818 1 90 . 1 . 1 22 22 ARG C C 13 177.427 0.3 . 1 . . . . . 21 ARG C . 51818 1 91 . 1 . 1 22 22 ARG CA C 13 55.574 0.3 . 1 . . . . . 21 ARG CA . 51818 1 92 . 1 . 1 22 22 ARG CB C 13 31.094 0.3 . 1 . . . . . 21 ARG CB . 51818 1 93 . 1 . 1 22 22 ARG N N 15 117.015 0.3 . 1 . . . . . 21 ARG N . 51818 1 94 . 1 . 1 23 23 GLY H H 1 7.552 0.020 . 1 . . . . . 22 GLY H . 51818 1 95 . 1 . 1 23 23 GLY C C 13 173.909 0.3 . 1 . . . . . 22 GLY C . 51818 1 96 . 1 . 1 23 23 GLY CA C 13 47.492 0.3 . 1 . . . . . 22 GLY CA . 51818 1 97 . 1 . 1 23 23 GLY N N 15 109.846 0.3 . 1 . . . . . 22 GLY N . 51818 1 98 . 1 . 1 24 24 SER H H 1 7.525 0.020 . 1 . . . . . 23 SER H . 51818 1 99 . 1 . 1 24 24 SER C C 13 173.909 0.3 . 1 . . . . . 23 SER C . 51818 1 100 . 1 . 1 24 24 SER CA C 13 55.415 0.3 . 1 . . . . . 23 SER CA . 51818 1 101 . 1 . 1 24 24 SER CB C 13 66.657 0.3 . 1 . . . . . 23 SER CB . 51818 1 102 . 1 . 1 24 24 SER N N 15 111.666 0.3 . 1 . . . . . 23 SER N . 51818 1 103 . 1 . 1 25 25 PRO CA C 13 63.112 0.3 . 1 . . . . . 24 PRO CA . 51818 1 104 . 1 . 1 25 25 PRO CB C 13 30.963 0.3 . 1 . . . . . 24 PRO CB . 51818 1 105 . 1 . 1 26 26 ALA H H 1 8.216 0.020 . 1 . . . . . 25 ALA H . 51818 1 106 . 1 . 1 26 26 ALA C C 13 175.584 0.3 . 1 . . . . . 25 ALA C . 51818 1 107 . 1 . 1 26 26 ALA CA C 13 50.805 0.3 . 1 . . . . . 25 ALA CA . 51818 1 108 . 1 . 1 26 26 ALA CB C 13 17.739 0.3 . 1 . . . . . 25 ALA CB . 51818 1 109 . 1 . 1 26 26 ALA N N 15 127.680 0.3 . 1 . . . . . 25 ALA N . 51818 1 110 . 1 . 1 27 27 ILE H H 1 7.959 0.020 . 1 . . . . . 26 ILE H . 51818 1 111 . 1 . 1 27 27 ILE C C 13 175.391 0.3 . 1 . . . . . 26 ILE C . 51818 1 112 . 1 . 1 27 27 ILE CA C 13 61.794 0.3 . 1 . . . . . 26 ILE CA . 51818 1 113 . 1 . 1 27 27 ILE CB C 13 39.161 0.3 . 1 . . . . . 26 ILE CB . 51818 1 114 . 1 . 1 27 27 ILE N N 15 127.363 0.3 . 1 . . . . . 26 ILE N . 51818 1 115 . 1 . 1 28 28 ASN H H 1 7.888 0.020 . 1 . . . . . 27 ASN H . 51818 1 116 . 1 . 1 28 28 ASN C C 13 175.412 0.3 . 1 . . . . . 27 ASN C . 51818 1 117 . 1 . 1 28 28 ASN CA C 13 54.551 0.3 . 1 . . . . . 27 ASN CA . 51818 1 118 . 1 . 1 28 28 ASN CB C 13 37.201 0.3 . 1 . . . . . 27 ASN CB . 51818 1 119 . 1 . 1 28 28 ASN N N 15 122.499 0.3 . 1 . . . . . 27 ASN N . 51818 1 120 . 1 . 1 29 29 VAL H H 1 8.469 0.020 . 1 . . . . . 28 VAL H . 51818 1 121 . 1 . 1 29 29 VAL C C 13 176.761 0.3 . 1 . . . . . 28 VAL C . 51818 1 122 . 1 . 1 29 29 VAL CA C 13 61.865 0.3 . 1 . . . . . 28 VAL CA . 51818 1 123 . 1 . 1 29 29 VAL CB C 13 31.136 0.3 . 1 . . . . . 28 VAL CB . 51818 1 124 . 1 . 1 29 29 VAL N N 15 120.455 0.3 . 1 . . . . . 28 VAL N . 51818 1 125 . 1 . 1 30 30 ALA H H 1 9.247 0.020 . 1 . . . . . 29 ALA H . 51818 1 126 . 1 . 1 30 30 ALA C C 13 176.664 0.3 . 1 . . . . . 29 ALA C . 51818 1 127 . 1 . 1 30 30 ALA CA C 13 52.897 0.3 . 1 . . . . . 29 ALA CA . 51818 1 128 . 1 . 1 30 30 ALA CB C 13 19.361 0.3 . 1 . . . . . 29 ALA CB . 51818 1 129 . 1 . 1 30 30 ALA N N 15 131.042 0.3 . 1 . . . . . 29 ALA N . 51818 1 130 . 1 . 1 31 31 VAL H H 1 8.510 0.020 . 1 . . . . . 30 VAL H . 51818 1 131 . 1 . 1 31 31 VAL C C 13 174.660 0.3 . 1 . . . . . 30 VAL C . 51818 1 132 . 1 . 1 31 31 VAL CA C 13 60.682 0.3 . 1 . . . . . 30 VAL CA . 51818 1 133 . 1 . 1 31 31 VAL CB C 13 34.462 0.3 . 1 . . . . . 30 VAL CB . 51818 1 134 . 1 . 1 31 31 VAL N N 15 122.585 0.3 . 1 . . . . . 30 VAL N . 51818 1 135 . 1 . 1 32 32 HIS H H 1 9.106 0.020 . 1 . . . . . 31 HIS H . 51818 1 136 . 1 . 1 32 32 HIS C C 13 173.572 0.3 . 1 . . . . . 31 HIS C . 51818 1 137 . 1 . 1 32 32 HIS CA C 13 55.059 0.3 . 1 . . . . . 31 HIS CA . 51818 1 138 . 1 . 1 32 32 HIS CB C 13 33.104 0.3 . 1 . . . . . 31 HIS CB . 51818 1 139 . 1 . 1 32 32 HIS N N 15 124.218 0.3 . 1 . . . . . 31 HIS N . 51818 1 140 . 1 . 1 33 33 VAL H H 1 9.328 0.020 . 1 . . . . . 32 VAL H . 51818 1 141 . 1 . 1 33 33 VAL C C 13 175.900 0.3 . 1 . . . . . 32 VAL C . 51818 1 142 . 1 . 1 33 33 VAL CA C 13 60.161 0.3 . 1 . . . . . 32 VAL CA . 51818 1 143 . 1 . 1 33 33 VAL CB C 13 32.552 0.3 . 1 . . . . . 32 VAL CB . 51818 1 144 . 1 . 1 33 33 VAL N N 15 122.376 0.3 . 1 . . . . . 32 VAL N . 51818 1 145 . 1 . 1 34 34 PHE H H 1 10.029 0.020 . 1 . . . . . 33 PHE H . 51818 1 146 . 1 . 1 34 34 PHE C C 13 174.011 0.3 . 1 . . . . . 33 PHE C . 51818 1 147 . 1 . 1 34 34 PHE CA C 13 56.449 0.3 . 1 . . . . . 33 PHE CA . 51818 1 148 . 1 . 1 34 34 PHE CB C 13 44.188 0.3 . 1 . . . . . 33 PHE CB . 51818 1 149 . 1 . 1 34 34 PHE N N 15 128.544 0.3 . 1 . . . . . 33 PHE N . 51818 1 150 . 1 . 1 35 35 ARG H H 1 9.605 0.020 . 1 . . . . . 34 ARG H . 51818 1 151 . 1 . 1 35 35 ARG C C 13 175.824 0.3 . 1 . . . . . 34 ARG C . 51818 1 152 . 1 . 1 35 35 ARG CA C 13 54.295 0.3 . 1 . . . . . 34 ARG CA . 51818 1 153 . 1 . 1 35 35 ARG CB C 13 33.603 0.3 . 1 . . . . . 34 ARG CB . 51818 1 154 . 1 . 1 35 35 ARG N N 15 123.008 0.3 . 1 . . . . . 34 ARG N . 51818 1 155 . 1 . 1 36 36 LYS H H 1 8.691 0.020 . 1 . . . . . 35 LYS H . 51818 1 156 . 1 . 1 36 36 LYS C C 13 176.435 0.3 . 1 . . . . . 35 LYS C . 51818 1 157 . 1 . 1 36 36 LYS CA C 13 57.360 0.3 . 1 . . . . . 35 LYS CA . 51818 1 158 . 1 . 1 36 36 LYS CB C 13 31.518 0.3 . 1 . . . . . 35 LYS CB . 51818 1 159 . 1 . 1 36 36 LYS N N 15 130.413 0.3 . 1 . . . . . 35 LYS N . 51818 1 160 . 1 . 1 37 37 ALA H H 1 8.875 0.020 . 1 . . . . . 36 ALA H . 51818 1 161 . 1 . 1 37 37 ALA C C 13 179.011 0.3 . 1 . . . . . 36 ALA C . 51818 1 162 . 1 . 1 37 37 ALA CA C 13 51.075 0.3 . 1 . . . . . 36 ALA CA . 51818 1 163 . 1 . 1 37 37 ALA CB C 13 20.263 0.3 . 1 . . . . . 36 ALA CB . 51818 1 164 . 1 . 1 37 37 ALA N N 15 131.728 0.3 . 1 . . . . . 36 ALA N . 51818 1 165 . 1 . 1 38 38 ALA H H 1 8.428 0.020 . 1 . . . . . 37 ALA H . 51818 1 166 . 1 . 1 38 38 ALA C C 13 178.153 0.3 . 1 . . . . . 37 ALA C . 51818 1 167 . 1 . 1 38 38 ALA CA C 13 54.199 0.3 . 1 . . . . . 37 ALA CA . 51818 1 168 . 1 . 1 38 38 ALA CB C 13 18.032 0.3 . 1 . . . . . 37 ALA CB . 51818 1 169 . 1 . 1 38 38 ALA N N 15 122.411 0.3 . 1 . . . . . 37 ALA N . 51818 1 170 . 1 . 1 39 39 ASP H H 1 7.837 0.020 . 1 . . . . . 38 ASP H . 51818 1 171 . 1 . 1 39 39 ASP C C 13 176.455 0.3 . 1 . . . . . 38 ASP C . 51818 1 172 . 1 . 1 39 39 ASP CA C 13 53.498 0.3 . 1 . . . . . 38 ASP CA . 51818 1 173 . 1 . 1 39 39 ASP CB C 13 39.609 0.3 . 1 . . . . . 38 ASP CB . 51818 1 174 . 1 . 1 39 39 ASP N N 15 116.139 0.3 . 1 . . . . . 38 ASP N . 51818 1 175 . 1 . 1 40 40 ASP H H 1 8.026 0.020 . 1 . . . . . 39 ASP H . 51818 1 176 . 1 . 1 40 40 ASP C C 13 175.607 0.3 . 1 . . . . . 39 ASP C . 51818 1 177 . 1 . 1 40 40 ASP CA C 13 56.276 0.3 . 1 . . . . . 39 ASP CA . 51818 1 178 . 1 . 1 40 40 ASP CB C 13 39.284 0.3 . 1 . . . . . 39 ASP CB . 51818 1 179 . 1 . 1 40 40 ASP N N 15 113.586 0.3 . 1 . . . . . 39 ASP N . 51818 1 180 . 1 . 1 41 41 THR H H 1 7.362 0.020 . 1 . . . . . 40 THR H . 51818 1 181 . 1 . 1 41 41 THR C C 13 173.496 0.3 . 1 . . . . . 40 THR C . 51818 1 182 . 1 . 1 41 41 THR CA C 13 61.703 0.3 . 1 . . . . . 40 THR CA . 51818 1 183 . 1 . 1 41 41 THR CB C 13 71.016 0.3 . 1 . . . . . 40 THR CB . 51818 1 184 . 1 . 1 41 41 THR N N 15 111.185 0.3 . 1 . . . . . 40 THR N . 51818 1 185 . 1 . 1 42 42 TRP H H 1 8.471 0.020 . 1 . . . . . 41 TRP H . 51818 1 186 . 1 . 1 42 42 TRP C C 13 176.187 0.3 . 1 . . . . . 41 TRP C . 51818 1 187 . 1 . 1 42 42 TRP CA C 13 55.790 0.3 . 1 . . . . . 41 TRP CA . 51818 1 188 . 1 . 1 42 42 TRP CB C 13 30.357 0.3 . 1 . . . . . 41 TRP CB . 51818 1 189 . 1 . 1 42 42 TRP N N 15 120.566 0.3 . 1 . . . . . 41 TRP N . 51818 1 190 . 1 . 1 43 43 GLU H H 1 9.364 0.020 . 1 . . . . . 42 GLU H . 51818 1 191 . 1 . 1 43 43 GLU C C 13 175.595 0.3 . 1 . . . . . 42 GLU C . 51818 1 192 . 1 . 1 43 43 GLU CA C 13 53.312 0.3 . 1 . . . . . 42 GLU CA . 51818 1 193 . 1 . 1 43 43 GLU CB C 13 31.656 0.3 . 1 . . . . . 42 GLU CB . 51818 1 194 . 1 . 1 43 43 GLU N N 15 126.861 0.3 . 1 . . . . . 42 GLU N . 51818 1 195 . 1 . 1 44 44 PRO CA C 13 65.013 0.3 . 1 . . . . . 43 PRO CA . 51818 1 196 . 1 . 1 44 44 PRO CB C 13 31.471 0.3 . 1 . . . . . 43 PRO CB . 51818 1 197 . 1 . 1 45 45 PHE H H 1 8.923 0.020 . 1 . . . . . 44 PHE H . 51818 1 198 . 1 . 1 45 45 PHE C C 13 174.220 0.3 . 1 . . . . . 44 PHE C . 51818 1 199 . 1 . 1 45 45 PHE CA C 13 59.373 0.3 . 1 . . . . . 44 PHE CA . 51818 1 200 . 1 . 1 45 45 PHE CB C 13 42.517 0.3 . 1 . . . . . 44 PHE CB . 51818 1 201 . 1 . 1 45 45 PHE N N 15 125.368 0.3 . 1 . . . . . 44 PHE N . 51818 1 202 . 1 . 1 46 46 ALA H H 1 7.987 0.020 . 1 . . . . . 45 ALA H . 51818 1 203 . 1 . 1 46 46 ALA C C 13 175.900 0.3 . 1 . . . . . 45 ALA C . 51818 1 204 . 1 . 1 46 46 ALA CA C 13 52.487 0.3 . 1 . . . . . 45 ALA CA . 51818 1 205 . 1 . 1 46 46 ALA CB C 13 22.936 0.3 . 1 . . . . . 45 ALA CB . 51818 1 206 . 1 . 1 46 46 ALA N N 15 118.976 0.3 . 1 . . . . . 45 ALA N . 51818 1 207 . 1 . 1 47 47 SER H H 1 8.629 0.020 . 1 . . . . . 46 SER H . 51818 1 208 . 1 . 1 47 47 SER C C 13 173.335 0.3 . 1 . . . . . 46 SER C . 51818 1 209 . 1 . 1 47 47 SER CA C 13 57.795 0.3 . 1 . . . . . 46 SER CA . 51818 1 210 . 1 . 1 47 47 SER CB C 13 65.900 0.3 . 1 . . . . . 46 SER CB . 51818 1 211 . 1 . 1 47 47 SER N N 15 113.627 0.3 . 1 . . . . . 46 SER N . 51818 1 212 . 1 . 1 48 48 GLY H H 1 8.485 0.020 . 1 . . . . . 47 GLY H . 51818 1 213 . 1 . 1 48 48 GLY C C 13 171.520 0.3 . 1 . . . . . 47 GLY C . 51818 1 214 . 1 . 1 48 48 GLY CA C 13 45.841 0.3 . 1 . . . . . 47 GLY CA . 51818 1 215 . 1 . 1 48 48 GLY N N 15 106.912 0.3 . 1 . . . . . 47 GLY N . 51818 1 216 . 1 . 1 49 49 LYS H H 1 8.540 0.020 . 1 . . . . . 48 LYS H . 51818 1 217 . 1 . 1 49 49 LYS C C 13 176.861 0.3 . 1 . . . . . 48 LYS C . 51818 1 218 . 1 . 1 49 49 LYS CA C 13 53.877 0.3 . 1 . . . . . 48 LYS CA . 51818 1 219 . 1 . 1 49 49 LYS CB C 13 35.730 0.3 . 1 . . . . . 48 LYS CB . 51818 1 220 . 1 . 1 49 49 LYS N N 15 120.423 0.3 . 1 . . . . . 48 LYS N . 51818 1 221 . 1 . 1 50 50 THR H H 1 8.762 0.020 . 1 . . . . . 49 THR H . 51818 1 222 . 1 . 1 50 50 THR C C 13 176.721 0.3 . 1 . . . . . 49 THR C . 51818 1 223 . 1 . 1 50 50 THR CA C 13 62.400 0.3 . 1 . . . . . 49 THR CA . 51818 1 224 . 1 . 1 50 50 THR CB C 13 70.131 0.3 . 1 . . . . . 49 THR CB . 51818 1 225 . 1 . 1 50 50 THR N N 15 112.086 0.3 . 1 . . . . . 49 THR N . 51818 1 226 . 1 . 1 51 51 SER H H 1 8.609 0.020 . 1 . . . . . 50 SER H . 51818 1 227 . 1 . 1 51 51 SER C C 13 176.227 0.3 . 1 . . . . . 50 SER C . 51818 1 228 . 1 . 1 51 51 SER CA C 13 57.222 0.3 . 1 . . . . . 50 SER CA . 51818 1 229 . 1 . 1 51 51 SER CB C 13 65.692 0.3 . 1 . . . . . 50 SER CB . 51818 1 230 . 1 . 1 51 51 SER N N 15 118.578 0.3 . 1 . . . . . 50 SER N . 51818 1 231 . 1 . 1 52 52 GLU H H 1 9.173 0.020 . 1 . . . . . 51 GLU H . 51818 1 232 . 1 . 1 52 52 GLU C C 13 176.393 0.3 . 1 . . . . . 51 GLU C . 51818 1 233 . 1 . 1 52 52 GLU CA C 13 59.301 0.3 . 1 . . . . . 51 GLU CA . 51818 1 234 . 1 . 1 52 52 GLU CB C 13 28.511 0.3 . 1 . . . . . 51 GLU CB . 51818 1 235 . 1 . 1 52 52 GLU N N 15 118.855 0.3 . 1 . . . . . 51 GLU N . 51818 1 236 . 1 . 1 53 53 SER H H 1 8.189 0.020 . 1 . . . . . 52 SER H . 51818 1 237 . 1 . 1 53 53 SER C C 13 176.532 0.3 . 1 . . . . . 52 SER C . 51818 1 238 . 1 . 1 53 53 SER CA C 13 57.737 0.3 . 1 . . . . . 52 SER CA . 51818 1 239 . 1 . 1 53 53 SER CB C 13 64.030 0.3 . 1 . . . . . 52 SER CB . 51818 1 240 . 1 . 1 53 53 SER N N 15 111.913 0.3 . 1 . . . . . 52 SER N . 51818 1 241 . 1 . 1 54 54 GLY H H 1 8.638 0.020 . 1 . . . . . 53 GLY H . 51818 1 242 . 1 . 1 54 54 GLY C C 13 173.009 0.3 . 1 . . . . . 53 GLY C . 51818 1 243 . 1 . 1 54 54 GLY CA C 13 45.609 0.3 . 1 . . . . . 53 GLY CA . 51818 1 244 . 1 . 1 54 54 GLY N N 15 112.463 0.3 . 1 . . . . . 53 GLY N . 51818 1 245 . 1 . 1 55 55 GLU H H 1 7.272 0.020 . 1 . . . . . 54 GLU H . 51818 1 246 . 1 . 1 55 55 GLU C C 13 176.607 0.3 . 1 . . . . . 54 GLU C . 51818 1 247 . 1 . 1 55 55 GLU CA C 13 54.638 0.3 . 1 . . . . . 54 GLU CA . 51818 1 248 . 1 . 1 55 55 GLU CB C 13 32.807 0.3 . 1 . . . . . 54 GLU CB . 51818 1 249 . 1 . 1 55 55 GLU N N 15 115.997 0.3 . 1 . . . . . 54 GLU N . 51818 1 250 . 1 . 1 56 56 LEU H H 1 8.691 0.020 . 1 . . . . . 55 LEU H . 51818 1 251 . 1 . 1 56 56 LEU CA C 13 54.395 0.3 . 1 . . . . . 55 LEU CA . 51818 1 252 . 1 . 1 56 56 LEU CB C 13 43.578 0.3 . 1 . . . . . 55 LEU CB . 51818 1 253 . 1 . 1 56 56 LEU N N 15 123.694 0.3 . 1 . . . . . 55 LEU N . 51818 1 254 . 1 . 1 57 57 HIS CA C 13 55.532 0.3 . 1 . . . . . 56 HIS CA . 51818 1 255 . 1 . 1 57 57 HIS CB C 13 32.570 0.3 . 1 . . . . . 56 HIS CB . 51818 1 256 . 1 . 1 58 58 GLY H H 1 8.453 0.020 . 1 . . . . . 57 GLY H . 51818 1 257 . 1 . 1 58 58 GLY CA C 13 46.810 0.3 . 1 . . . . . 57 GLY CA . 51818 1 258 . 1 . 1 58 58 GLY N N 15 108.517 0.3 . 1 . . . . . 57 GLY N . 51818 1 259 . 1 . 1 59 59 LEU H H 1 8.383 0.020 . 1 . . . . . 58 LEU H . 51818 1 260 . 1 . 1 59 59 LEU C C 13 176.650 0.3 . 1 . . . . . 58 LEU C . 51818 1 261 . 1 . 1 59 59 LEU CA C 13 57.454 0.3 . 1 . . . . . 58 LEU CA . 51818 1 262 . 1 . 1 59 59 LEU CB C 13 43.082 0.3 . 1 . . . . . 58 LEU CB . 51818 1 263 . 1 . 1 59 59 LEU N N 15 119.995 0.3 . 1 . . . . . 58 LEU N . 51818 1 264 . 1 . 1 60 60 THR H H 1 7.335 0.020 . 1 . . . . . 59 THR H . 51818 1 265 . 1 . 1 60 60 THR C C 13 173.336 0.3 . 1 . . . . . 59 THR C . 51818 1 266 . 1 . 1 60 60 THR CA C 13 59.784 0.3 . 1 . . . . . 59 THR CA . 51818 1 267 . 1 . 1 60 60 THR CB C 13 68.431 0.3 . 1 . . . . . 59 THR CB . 51818 1 268 . 1 . 1 60 60 THR N N 15 107.846 0.3 . 1 . . . . . 59 THR N . 51818 1 269 . 1 . 1 61 61 THR H H 1 8.554 0.020 . 1 . . . . . 60 THR H . 51818 1 270 . 1 . 1 61 61 THR C C 13 175.928 0.3 . 1 . . . . . 60 THR C . 51818 1 271 . 1 . 1 61 61 THR CA C 13 59.893 0.3 . 1 . . . . . 60 THR CA . 51818 1 272 . 1 . 1 61 61 THR CB C 13 72.585 0.3 . 1 . . . . . 60 THR CB . 51818 1 273 . 1 . 1 61 61 THR N N 15 112.422 0.3 . 1 . . . . . 60 THR N . 51818 1 274 . 1 . 1 62 62 GLU H H 1 9.109 0.020 . 1 . . . . . 61 GLU H . 51818 1 275 . 1 . 1 62 62 GLU C C 13 178.887 0.3 . 1 . . . . . 61 GLU C . 51818 1 276 . 1 . 1 62 62 GLU CA C 13 60.219 0.3 . 1 . . . . . 61 GLU CA . 51818 1 277 . 1 . 1 62 62 GLU CB C 13 29.630 0.3 . 1 . . . . . 61 GLU CB . 51818 1 278 . 1 . 1 62 62 GLU N N 15 121.126 0.3 . 1 . . . . . 61 GLU N . 51818 1 279 . 1 . 1 63 63 GLU H H 1 8.733 0.020 . 1 . . . . . 62 GLU H . 51818 1 280 . 1 . 1 63 63 GLU C C 13 178.532 0.3 . 1 . . . . . 62 GLU C . 51818 1 281 . 1 . 1 63 63 GLU CA C 13 59.339 0.3 . 1 . . . . . 62 GLU CA . 51818 1 282 . 1 . 1 63 63 GLU CB C 13 29.184 0.3 . 1 . . . . . 62 GLU CB . 51818 1 283 . 1 . 1 63 63 GLU N N 15 116.498 0.3 . 1 . . . . . 62 GLU N . 51818 1 284 . 1 . 1 64 64 GLU H H 1 7.392 0.020 . 1 . . . . . 63 GLU H . 51818 1 285 . 1 . 1 64 64 GLU C C 13 177.504 0.3 . 1 . . . . . 63 GLU C . 51818 1 286 . 1 . 1 64 64 GLU CA C 13 57.201 0.3 . 1 . . . . . 63 GLU CA . 51818 1 287 . 1 . 1 64 64 GLU CB C 13 31.054 0.3 . 1 . . . . . 63 GLU CB . 51818 1 288 . 1 . 1 64 64 GLU N N 15 115.843 0.3 . 1 . . . . . 63 GLU N . 51818 1 289 . 1 . 1 65 65 PHE H H 1 7.921 0.020 . 1 . . . . . 64 PHE H . 51818 1 290 . 1 . 1 65 65 PHE C C 13 174.397 0.3 . 1 . . . . . 64 PHE C . 51818 1 291 . 1 . 1 65 65 PHE CA C 13 55.346 0.3 . 1 . . . . . 64 PHE CA . 51818 1 292 . 1 . 1 65 65 PHE CB C 13 37.558 0.3 . 1 . . . . . 64 PHE CB . 51818 1 293 . 1 . 1 65 65 PHE N N 15 123.982 0.3 . 1 . . . . . 64 PHE N . 51818 1 294 . 1 . 1 66 66 VAL H H 1 7.203 0.020 . 1 . . . . . 65 VAL H . 51818 1 295 . 1 . 1 66 66 VAL C C 13 177.708 0.3 . 1 . . . . . 65 VAL C . 51818 1 296 . 1 . 1 66 66 VAL CA C 13 60.431 0.3 . 1 . . . . . 65 VAL CA . 51818 1 297 . 1 . 1 66 66 VAL CB C 13 32.807 0.3 . 1 . . . . . 65 VAL CB . 51818 1 298 . 1 . 1 66 66 VAL N N 15 115.680 0.3 . 1 . . . . . 65 VAL N . 51818 1 299 . 1 . 1 67 67 GLU H H 1 8.661 0.020 . 1 . . . . . 66 GLU H . 51818 1 300 . 1 . 1 67 67 GLU C C 13 176.759 0.3 . 1 . . . . . 66 GLU C . 51818 1 301 . 1 . 1 67 67 GLU CA C 13 57.079 0.3 . 1 . . . . . 66 GLU CA . 51818 1 302 . 1 . 1 67 67 GLU CB C 13 29.552 0.3 . 1 . . . . . 66 GLU CB . 51818 1 303 . 1 . 1 67 67 GLU N N 15 122.106 0.3 . 1 . . . . . 66 GLU N . 51818 1 304 . 1 . 1 68 68 GLY H H 1 7.995 0.020 . 1 . . . . . 67 GLY H . 51818 1 305 . 1 . 1 68 68 GLY C C 13 170.499 0.3 . 1 . . . . . 67 GLY C . 51818 1 306 . 1 . 1 68 68 GLY CA C 13 44.835 0.3 . 1 . . . . . 67 GLY CA . 51818 1 307 . 1 . 1 68 68 GLY N N 15 111.278 0.3 . 1 . . . . . 67 GLY N . 51818 1 308 . 1 . 1 69 69 ILE H H 1 8.403 0.020 . 1 . . . . . 68 ILE H . 51818 1 309 . 1 . 1 69 69 ILE C C 13 174.872 0.3 . 1 . . . . . 68 ILE C . 51818 1 310 . 1 . 1 69 69 ILE CA C 13 61.056 0.3 . 1 . . . . . 68 ILE CA . 51818 1 311 . 1 . 1 69 69 ILE CB C 13 37.912 0.3 . 1 . . . . . 68 ILE CB . 51818 1 312 . 1 . 1 69 69 ILE N N 15 120.907 0.3 . 1 . . . . . 68 ILE N . 51818 1 313 . 1 . 1 70 70 TYR H H 1 8.731 0.020 . 1 . . . . . 69 TYR H . 51818 1 314 . 1 . 1 70 70 TYR CA C 13 56.607 0.3 . 1 . . . . . 69 TYR CA . 51818 1 315 . 1 . 1 70 70 TYR CB C 13 41.761 0.3 . 1 . . . . . 69 TYR CB . 51818 1 316 . 1 . 1 70 70 TYR N N 15 125.195 0.3 . 1 . . . . . 69 TYR N . 51818 1 317 . 1 . 1 71 71 LYS H H 1 8.799 0.020 . 1 . . . . . 70 LYS H . 51818 1 318 . 1 . 1 71 71 LYS C C 13 175.697 0.3 . 1 . . . . . 70 LYS C . 51818 1 319 . 1 . 1 71 71 LYS CA C 13 53.759 0.3 . 1 . . . . . 70 LYS CA . 51818 1 320 . 1 . 1 71 71 LYS CB C 13 35.549 0.3 . 1 . . . . . 70 LYS CB . 51818 1 321 . 1 . 1 71 71 LYS N N 15 118.869 0.3 . 1 . . . . . 70 LYS N . 51818 1 322 . 1 . 1 72 72 VAL H H 1 9.750 0.020 . 1 . . . . . 71 VAL H . 51818 1 323 . 1 . 1 72 72 VAL C C 13 174.603 0.3 . 1 . . . . . 71 VAL C . 51818 1 324 . 1 . 1 72 72 VAL CA C 13 61.357 0.3 . 1 . . . . . 71 VAL CA . 51818 1 325 . 1 . 1 72 72 VAL CB C 13 32.784 0.3 . 1 . . . . . 71 VAL CB . 51818 1 326 . 1 . 1 72 72 VAL N N 15 127.690 0.3 . 1 . . . . . 71 VAL N . 51818 1 327 . 1 . 1 73 73 GLU H H 1 9.810 0.020 . 1 . . . . . 72 GLU H . 51818 1 328 . 1 . 1 73 73 GLU C C 13 175.481 0.3 . 1 . . . . . 72 GLU C . 51818 1 329 . 1 . 1 73 73 GLU CA C 13 55.391 0.3 . 1 . . . . . 72 GLU CA . 51818 1 330 . 1 . 1 73 73 GLU CB C 13 32.537 0.3 . 1 . . . . . 72 GLU CB . 51818 1 331 . 1 . 1 73 73 GLU N N 15 128.669 0.3 . 1 . . . . . 72 GLU N . 51818 1 332 . 1 . 1 74 74 ILE H H 1 9.267 0.020 . 1 . . . . . 73 ILE H . 51818 1 333 . 1 . 1 74 74 ILE C C 13 177.046 0.3 . 1 . . . . . 73 ILE C . 51818 1 334 . 1 . 1 74 74 ILE CA C 13 60.570 0.3 . 1 . . . . . 73 ILE CA . 51818 1 335 . 1 . 1 74 74 ILE CB C 13 39.485 0.3 . 1 . . . . . 73 ILE CB . 51818 1 336 . 1 . 1 74 74 ILE N N 15 126.517 0.3 . 1 . . . . . 73 ILE N . 51818 1 337 . 1 . 1 75 75 ASP H H 1 9.013 0.020 . 1 . . . . . 74 ASP H . 51818 1 338 . 1 . 1 75 75 ASP C C 13 177.110 0.3 . 1 . . . . . 74 ASP C . 51818 1 339 . 1 . 1 75 75 ASP CA C 13 53.671 0.3 . 1 . . . . . 74 ASP CA . 51818 1 340 . 1 . 1 75 75 ASP CB C 13 38.561 0.3 . 1 . . . . . 74 ASP CB . 51818 1 341 . 1 . 1 75 75 ASP N N 15 128.757 0.3 . 1 . . . . . 74 ASP N . 51818 1 342 . 1 . 1 76 76 THR H H 1 8.310 0.020 . 1 . . . . . 75 THR H . 51818 1 343 . 1 . 1 76 76 THR CA C 13 64.798 0.3 . 1 . . . . . 75 THR CA . 51818 1 344 . 1 . 1 76 76 THR CB C 13 66.281 0.3 . 1 . . . . . 75 THR CB . 51818 1 345 . 1 . 1 76 76 THR N N 15 117.727 0.3 . 1 . . . . . 75 THR N . 51818 1 346 . 1 . 1 77 77 LYS H H 1 7.699 0.020 . 1 . . . . . 76 LYS H . 51818 1 347 . 1 . 1 77 77 LYS C C 13 179.622 0.3 . 1 . . . . . 76 LYS C . 51818 1 348 . 1 . 1 77 77 LYS CA C 13 60.551 0.3 . 1 . . . . . 76 LYS CA . 51818 1 349 . 1 . 1 77 77 LYS CB C 13 32.426 0.3 . 1 . . . . . 76 LYS CB . 51818 1 350 . 1 . 1 77 77 LYS N N 15 124.878 0.3 . 1 . . . . . 76 LYS N . 51818 1 351 . 1 . 1 78 78 SER H H 1 8.258 0.020 . 1 . . . . . 77 SER H . 51818 1 352 . 1 . 1 78 78 SER C C 13 177.160 0.3 . 1 . . . . . 77 SER C . 51818 1 353 . 1 . 1 78 78 SER CA C 13 61.853 0.3 . 1 . . . . . 77 SER CA . 51818 1 354 . 1 . 1 78 78 SER CB C 13 62.392 0.3 . 1 . . . . . 77 SER CB . 51818 1 355 . 1 . 1 78 78 SER N N 15 113.289 0.3 . 1 . . . . . 77 SER N . 51818 1 356 . 1 . 1 79 79 TYR H H 1 6.869 0.020 . 1 . . . . . 78 TYR H . 51818 1 357 . 1 . 1 79 79 TYR C C 13 177.206 0.3 . 1 . . . . . 78 TYR C . 51818 1 358 . 1 . 1 79 79 TYR CA C 13 61.346 0.3 . 1 . . . . . 78 TYR CA . 51818 1 359 . 1 . 1 79 79 TYR CB C 13 37.414 0.3 . 1 . . . . . 78 TYR CB . 51818 1 360 . 1 . 1 79 79 TYR N N 15 121.492 0.3 . 1 . . . . . 78 TYR N . 51818 1 361 . 1 . 1 80 80 TRP H H 1 7.885 0.020 . 1 . . . . . 79 TRP H . 51818 1 362 . 1 . 1 80 80 TRP C C 13 180.748 0.3 . 1 . . . . . 79 TRP C . 51818 1 363 . 1 . 1 80 80 TRP CA C 13 59.465 0.3 . 1 . . . . . 79 TRP CA . 51818 1 364 . 1 . 1 80 80 TRP CB C 13 29.376 0.3 . 1 . . . . . 79 TRP CB . 51818 1 365 . 1 . 1 80 80 TRP N N 15 117.678 0.3 . 1 . . . . . 79 TRP N . 51818 1 366 . 1 . 1 81 81 LYS H H 1 8.850 0.020 . 1 . . . . . 80 LYS H . 51818 1 367 . 1 . 1 81 81 LYS C C 13 181.950 0.3 . 1 . . . . . 80 LYS C . 51818 1 368 . 1 . 1 81 81 LYS CA C 13 59.798 0.3 . 1 . . . . . 80 LYS CA . 51818 1 369 . 1 . 1 81 81 LYS CB C 13 31.190 0.3 . 1 . . . . . 80 LYS CB . 51818 1 370 . 1 . 1 81 81 LYS N N 15 118.706 0.3 . 1 . . . . . 80 LYS N . 51818 1 371 . 1 . 1 82 82 ALA H H 1 7.635 0.020 . 1 . . . . . 81 ALA H . 51818 1 372 . 1 . 1 82 82 ALA C C 13 179.450 0.3 . 1 . . . . . 81 ALA C . 51818 1 373 . 1 . 1 82 82 ALA CA C 13 54.605 0.3 . 1 . . . . . 81 ALA CA . 51818 1 374 . 1 . 1 82 82 ALA CB C 13 17.433 0.3 . 1 . . . . . 81 ALA CB . 51818 1 375 . 1 . 1 82 82 ALA N N 15 122.453 0.3 . 1 . . . . . 81 ALA N . 51818 1 376 . 1 . 1 83 83 LEU H H 1 7.382 0.020 . 1 . . . . . 82 LEU H . 51818 1 377 . 1 . 1 83 83 LEU C C 13 177.942 0.3 . 1 . . . . . 82 LEU C . 51818 1 378 . 1 . 1 83 83 LEU CA C 13 54.680 0.3 . 1 . . . . . 82 LEU CA . 51818 1 379 . 1 . 1 83 83 LEU CB C 13 42.408 0.3 . 1 . . . . . 82 LEU CB . 51818 1 380 . 1 . 1 83 83 LEU N N 15 117.837 0.3 . 1 . . . . . 82 LEU N . 51818 1 381 . 1 . 1 84 84 GLY H H 1 8.045 0.020 . 1 . . . . . 83 GLY H . 51818 1 382 . 1 . 1 84 84 GLY C C 13 174.698 0.3 . 1 . . . . . 83 GLY C . 51818 1 383 . 1 . 1 84 84 GLY CA C 13 45.788 0.3 . 1 . . . . . 83 GLY CA . 51818 1 384 . 1 . 1 84 84 GLY N N 15 107.779 0.3 . 1 . . . . . 83 GLY N . 51818 1 385 . 1 . 1 85 85 ILE H H 1 8.031 0.020 . 1 . . . . . 84 ILE H . 51818 1 386 . 1 . 1 85 85 ILE C C 13 174.927 0.3 . 1 . . . . . 84 ILE C . 51818 1 387 . 1 . 1 85 85 ILE CA C 13 59.897 0.3 . 1 . . . . . 84 ILE CA . 51818 1 388 . 1 . 1 85 85 ILE CB C 13 40.588 0.3 . 1 . . . . . 84 ILE CB . 51818 1 389 . 1 . 1 85 85 ILE N N 15 123.155 0.3 . 1 . . . . . 84 ILE N . 51818 1 390 . 1 . 1 86 86 SER H H 1 8.522 0.020 . 1 . . . . . 85 SER H . 51818 1 391 . 1 . 1 86 86 SER C C 13 173.916 0.3 . 1 . . . . . 85 SER C . 51818 1 392 . 1 . 1 86 86 SER CA C 13 55.039 0.3 . 1 . . . . . 85 SER CA . 51818 1 393 . 1 . 1 86 86 SER CB C 13 62.948 0.3 . 1 . . . . . 85 SER CB . 51818 1 394 . 1 . 1 86 86 SER N N 15 122.134 0.3 . 1 . . . . . 85 SER N . 51818 1 395 . 1 . 1 87 87 PRO CA C 13 61.774 0.3 . 1 . . . . . 86 PRO CA . 51818 1 396 . 1 . 1 87 87 PRO CB C 13 32.561 0.3 . 1 . . . . . 86 PRO CB . 51818 1 397 . 1 . 1 88 88 PHE H H 1 7.425 0.020 . 1 . . . . . 87 PHE H . 51818 1 398 . 1 . 1 88 88 PHE C C 13 176.388 0.3 . 1 . . . . . 87 PHE C . 51818 1 399 . 1 . 1 88 88 PHE CA C 13 60.599 0.3 . 1 . . . . . 87 PHE CA . 51818 1 400 . 1 . 1 88 88 PHE CB C 13 40.647 0.3 . 1 . . . . . 87 PHE CB . 51818 1 401 . 1 . 1 88 88 PHE N N 15 116.252 0.3 . 1 . . . . . 87 PHE N . 51818 1 402 . 1 . 1 89 89 HIS H H 1 7.780 0.020 . 1 . . . . . 88 HIS H . 51818 1 403 . 1 . 1 89 89 HIS C C 13 178.401 0.3 . 1 . . . . . 88 HIS C . 51818 1 404 . 1 . 1 89 89 HIS CA C 13 58.373 0.3 . 1 . . . . . 88 HIS CA . 51818 1 405 . 1 . 1 89 89 HIS CB C 13 31.105 0.3 . 1 . . . . . 88 HIS CB . 51818 1 406 . 1 . 1 89 89 HIS N N 15 113.545 0.3 . 1 . . . . . 88 HIS N . 51818 1 407 . 1 . 1 90 90 GLU H H 1 9.021 0.020 . 1 . . . . . 89 GLU H . 51818 1 408 . 1 . 1 90 90 GLU C C 13 175.947 0.3 . 1 . . . . . 89 GLU C . 51818 1 409 . 1 . 1 90 90 GLU CA C 13 58.304 0.3 . 1 . . . . . 89 GLU CA . 51818 1 410 . 1 . 1 90 90 GLU CB C 13 30.925 0.3 . 1 . . . . . 89 GLU CB . 51818 1 411 . 1 . 1 90 90 GLU N N 15 121.447 0.3 . 1 . . . . . 89 GLU N . 51818 1 412 . 1 . 1 91 91 HIS H H 1 7.407 0.020 . 1 . . . . . 90 HIS H . 51818 1 413 . 1 . 1 91 91 HIS C C 13 173.610 0.3 . 1 . . . . . 90 HIS C . 51818 1 414 . 1 . 1 91 91 HIS CA C 13 54.784 0.3 . 1 . . . . . 90 HIS CA . 51818 1 415 . 1 . 1 91 91 HIS CB C 13 30.386 0.3 . 1 . . . . . 90 HIS CB . 51818 1 416 . 1 . 1 91 91 HIS N N 15 106.709 0.3 . 1 . . . . . 90 HIS N . 51818 1 417 . 1 . 1 92 92 ALA H H 1 8.553 0.020 . 1 . . . . . 91 ALA H . 51818 1 418 . 1 . 1 92 92 ALA C C 13 175.958 0.3 . 1 . . . . . 91 ALA C . 51818 1 419 . 1 . 1 92 92 ALA CA C 13 52.030 0.3 . 1 . . . . . 91 ALA CA . 51818 1 420 . 1 . 1 92 92 ALA CB C 13 19.595 0.3 . 1 . . . . . 91 ALA CB . 51818 1 421 . 1 . 1 92 92 ALA N N 15 120.174 0.3 . 1 . . . . . 91 ALA N . 51818 1 422 . 1 . 1 93 93 GLU H H 1 8.316 0.020 . 1 . . . . . 92 GLU H . 51818 1 423 . 1 . 1 93 93 GLU C C 13 175.633 0.3 . 1 . . . . . 92 GLU C . 51818 1 424 . 1 . 1 93 93 GLU CA C 13 54.674 0.3 . 1 . . . . . 92 GLU CA . 51818 1 425 . 1 . 1 93 93 GLU CB C 13 32.805 0.3 . 1 . . . . . 92 GLU CB . 51818 1 426 . 1 . 1 93 93 GLU N N 15 121.693 0.3 . 1 . . . . . 92 GLU N . 51818 1 427 . 1 . 1 94 94 VAL H H 1 9.038 0.020 . 1 . . . . . 93 VAL H . 51818 1 428 . 1 . 1 94 94 VAL C C 13 175.458 0.3 . 1 . . . . . 93 VAL C . 51818 1 429 . 1 . 1 94 94 VAL CA C 13 61.597 0.3 . 1 . . . . . 93 VAL CA . 51818 1 430 . 1 . 1 94 94 VAL CB C 13 34.608 0.3 . 1 . . . . . 93 VAL CB . 51818 1 431 . 1 . 1 94 94 VAL N N 15 122.783 0.3 . 1 . . . . . 93 VAL N . 51818 1 432 . 1 . 1 95 95 VAL H H 1 9.337 0.020 . 1 . . . . . 94 VAL H . 51818 1 433 . 1 . 1 95 95 VAL C C 13 176.110 0.3 . 1 . . . . . 94 VAL C . 51818 1 434 . 1 . 1 95 95 VAL CA C 13 61.433 0.3 . 1 . . . . . 94 VAL CA . 51818 1 435 . 1 . 1 95 95 VAL CB C 13 33.449 0.3 . 1 . . . . . 94 VAL CB . 51818 1 436 . 1 . 1 95 95 VAL N N 15 128.320 0.3 . 1 . . . . . 94 VAL N . 51818 1 437 . 1 . 1 96 96 PHE H H 1 9.105 0.020 . 1 . . . . . 95 PHE H . 51818 1 438 . 1 . 1 96 96 PHE C C 13 172.503 0.3 . 1 . . . . . 95 PHE C . 51818 1 439 . 1 . 1 96 96 PHE CA C 13 56.233 0.3 . 1 . . . . . 95 PHE CA . 51818 1 440 . 1 . 1 96 96 PHE CB C 13 41.663 0.3 . 1 . . . . . 95 PHE CB . 51818 1 441 . 1 . 1 96 96 PHE N N 15 124.994 0.3 . 1 . . . . . 95 PHE N . 51818 1 442 . 1 . 1 97 97 THR H H 1 8.737 0.020 . 1 . . . . . 96 THR H . 51818 1 443 . 1 . 1 97 97 THR C C 13 174.049 0.3 . 1 . . . . . 96 THR C . 51818 1 444 . 1 . 1 97 97 THR CA C 13 63.123 0.3 . 1 . . . . . 96 THR CA . 51818 1 445 . 1 . 1 97 97 THR CB C 13 69.010 0.3 . 1 . . . . . 96 THR CB . 51818 1 446 . 1 . 1 97 97 THR N N 15 118.729 0.3 . 1 . . . . . 96 THR N . 51818 1 447 . 1 . 1 98 98 ALA H H 1 9.242 0.020 . 1 . . . . . 97 ALA H . 51818 1 448 . 1 . 1 98 98 ALA C C 13 177.275 0.3 . 1 . . . . . 97 ALA C . 51818 1 449 . 1 . 1 98 98 ALA CA C 13 50.244 0.3 . 1 . . . . . 97 ALA CA . 51818 1 450 . 1 . 1 98 98 ALA CB C 13 23.330 0.3 . 1 . . . . . 97 ALA CB . 51818 1 451 . 1 . 1 98 98 ALA N N 15 129.762 0.3 . 1 . . . . . 97 ALA N . 51818 1 452 . 1 . 1 100 100 ASP H H 1 9.000 0.020 . 1 . . . . . 99 ASP H . 51818 1 453 . 1 . 1 100 100 ASP C C 13 177.923 0.3 . 1 . . . . . 99 ASP C . 51818 1 454 . 1 . 1 100 100 ASP CA C 13 55.493 0.3 . 1 . . . . . 99 ASP CA . 51818 1 455 . 1 . 1 100 100 ASP CB C 13 40.102 0.3 . 1 . . . . . 99 ASP CB . 51818 1 456 . 1 . 1 100 100 ASP N N 15 117.816 0.3 . 1 . . . . . 99 ASP N . 51818 1 457 . 1 . 1 101 101 SER H H 1 8.910 0.020 . 1 . . . . . 100 SER H . 51818 1 458 . 1 . 1 101 101 SER C C 13 174.851 0.3 . 1 . . . . . 100 SER C . 51818 1 459 . 1 . 1 101 101 SER CA C 13 57.407 0.3 . 1 . . . . . 100 SER CA . 51818 1 460 . 1 . 1 101 101 SER CB C 13 63.571 0.3 . 1 . . . . . 100 SER CB . 51818 1 461 . 1 . 1 101 101 SER N N 15 117.612 0.3 . 1 . . . . . 100 SER N . 51818 1 462 . 1 . 1 102 102 GLY H H 1 7.277 0.020 . 1 . . . . . 101 GLY H . 51818 1 463 . 1 . 1 102 102 GLY CA C 13 43.778 0.3 . 1 . . . . . 101 GLY CA . 51818 1 464 . 1 . 1 102 102 GLY N N 15 110.394 0.3 . 1 . . . . . 101 GLY N . 51818 1 465 . 1 . 1 103 103 PRO CA C 13 63.825 0.3 . 1 . . . . . 102 PRO CA . 51818 1 466 . 1 . 1 103 103 PRO CB C 13 31.549 0.3 . 1 . . . . . 102 PRO CB . 51818 1 467 . 1 . 1 104 104 ARG H H 1 8.401 0.020 . 1 . . . . . 103 ARG H . 51818 1 468 . 1 . 1 104 104 ARG C C 13 174.622 0.3 . 1 . . . . . 103 ARG C . 51818 1 469 . 1 . 1 104 104 ARG CA C 13 53.757 0.3 . 1 . . . . . 103 ARG CA . 51818 1 470 . 1 . 1 104 104 ARG CB C 13 33.480 0.3 . 1 . . . . . 103 ARG CB . 51818 1 471 . 1 . 1 104 104 ARG N N 15 122.812 0.3 . 1 . . . . . 103 ARG N . 51818 1 472 . 1 . 1 105 105 ARG H H 1 8.224 0.020 . 1 . . . . . 104 ARG H . 51818 1 473 . 1 . 1 105 105 ARG C C 13 175.710 0.3 . 1 . . . . . 104 ARG C . 51818 1 474 . 1 . 1 105 105 ARG CA C 13 54.909 0.3 . 1 . . . . . 104 ARG CA . 51818 1 475 . 1 . 1 105 105 ARG CB C 13 30.632 0.3 . 1 . . . . . 104 ARG CB . 51818 1 476 . 1 . 1 105 105 ARG N N 15 117.456 0.3 . 1 . . . . . 104 ARG N . 51818 1 477 . 1 . 1 106 106 TYR H H 1 8.942 0.020 . 1 . . . . . 105 TYR H . 51818 1 478 . 1 . 1 106 106 TYR C C 13 176.085 0.3 . 1 . . . . . 105 TYR C . 51818 1 479 . 1 . 1 106 106 TYR CA C 13 58.089 0.3 . 1 . . . . . 105 TYR CA . 51818 1 480 . 1 . 1 106 106 TYR CB C 13 41.282 0.3 . 1 . . . . . 105 TYR CB . 51818 1 481 . 1 . 1 106 106 TYR N N 15 121.439 0.3 . 1 . . . . . 105 TYR N . 51818 1 482 . 1 . 1 107 107 THR H H 1 8.945 0.020 . 1 . . . . . 106 THR H . 51818 1 483 . 1 . 1 107 107 THR C C 13 173.897 0.3 . 1 . . . . . 106 THR C . 51818 1 484 . 1 . 1 107 107 THR CA C 13 62.124 0.3 . 1 . . . . . 106 THR CA . 51818 1 485 . 1 . 1 107 107 THR CB C 13 70.151 0.3 . 1 . . . . . 106 THR CB . 51818 1 486 . 1 . 1 107 107 THR N N 15 121.103 0.3 . 1 . . . . . 106 THR N . 51818 1 487 . 1 . 1 108 108 ILE H H 1 8.938 0.020 . 1 . . . . . 107 ILE H . 51818 1 488 . 1 . 1 108 108 ILE C C 13 173.706 0.3 . 1 . . . . . 107 ILE C . 51818 1 489 . 1 . 1 108 108 ILE CA C 13 58.705 0.3 . 1 . . . . . 107 ILE CA . 51818 1 490 . 1 . 1 108 108 ILE CB C 13 38.121 0.3 . 1 . . . . . 107 ILE CB . 51818 1 491 . 1 . 1 108 108 ILE N N 15 127.717 0.3 . 1 . . . . . 107 ILE N . 51818 1 492 . 1 . 1 109 109 ALA H H 1 8.845 0.020 . 1 . . . . . 108 ALA H . 51818 1 493 . 1 . 1 109 109 ALA C C 13 177.923 0.3 . 1 . . . . . 108 ALA C . 51818 1 494 . 1 . 1 109 109 ALA CA C 13 49.419 0.3 . 1 . . . . . 108 ALA CA . 51818 1 495 . 1 . 1 109 109 ALA CB C 13 20.624 0.3 . 1 . . . . . 108 ALA CB . 51818 1 496 . 1 . 1 109 109 ALA N N 15 128.863 0.3 . 1 . . . . . 108 ALA N . 51818 1 497 . 1 . 1 110 110 ALA H H 1 9.133 0.020 . 1 . . . . . 109 ALA H . 51818 1 498 . 1 . 1 110 110 ALA C C 13 174.488 0.3 . 1 . . . . . 109 ALA C . 51818 1 499 . 1 . 1 110 110 ALA CA C 13 50.616 0.3 . 1 . . . . . 109 ALA CA . 51818 1 500 . 1 . 1 110 110 ALA CB C 13 21.159 0.3 . 1 . . . . . 109 ALA CB . 51818 1 501 . 1 . 1 110 110 ALA N N 15 125.985 0.3 . 1 . . . . . 109 ALA N . 51818 1 502 . 1 . 1 111 111 LEU H H 1 8.905 0.020 . 1 . . . . . 110 LEU H . 51818 1 503 . 1 . 1 111 111 LEU CA C 13 54.062 0.3 . 1 . . . . . 110 LEU CA . 51818 1 504 . 1 . 1 111 111 LEU CB C 13 33.092 0.3 . 1 . . . . . 110 LEU CB . 51818 1 505 . 1 . 1 111 111 LEU N N 15 126.063 0.3 . 1 . . . . . 110 LEU N . 51818 1 506 . 1 . 1 112 112 LEU H H 1 9.203 0.020 . 1 . . . . . 111 LEU H . 51818 1 507 . 1 . 1 112 112 LEU CA C 13 55.794 0.3 . 1 . . . . . 111 LEU CA . 51818 1 508 . 1 . 1 112 112 LEU CB C 13 44.092 0.3 . 1 . . . . . 111 LEU CB . 51818 1 509 . 1 . 1 112 112 LEU N N 15 124.502 0.3 . 1 . . . . . 111 LEU N . 51818 1 510 . 1 . 1 113 113 SER H H 1 9.159 0.020 . 1 . . . . . 112 SER H . 51818 1 511 . 1 . 1 113 113 SER C C 13 173.954 0.3 . 1 . . . . . 112 SER C . 51818 1 512 . 1 . 1 113 113 SER CA C 13 58.353 0.3 . 1 . . . . . 112 SER CA . 51818 1 513 . 1 . 1 113 113 SER CB C 13 64.259 0.3 . 1 . . . . . 112 SER CB . 51818 1 514 . 1 . 1 113 113 SER N N 15 117.182 0.3 . 1 . . . . . 112 SER N . 51818 1 515 . 1 . 1 114 114 PRO CA C 13 67.185 0.3 . 1 . . . . . 113 PRO CA . 51818 1 516 . 1 . 1 114 114 PRO CB C 13 30.227 0.3 . 1 . . . . . 113 PRO CB . 51818 1 517 . 1 . 1 115 115 TYR H H 1 8.331 0.020 . 1 . . . . . 114 TYR H . 51818 1 518 . 1 . 1 115 115 TYR C C 13 174.316 0.3 . 1 . . . . . 114 TYR C . 51818 1 519 . 1 . 1 115 115 TYR CA C 13 58.512 0.3 . 1 . . . . . 114 TYR CA . 51818 1 520 . 1 . 1 115 115 TYR CB C 13 37.483 0.3 . 1 . . . . . 114 TYR CB . 51818 1 521 . 1 . 1 115 115 TYR N N 15 114.452 0.3 . 1 . . . . . 114 TYR N . 51818 1 522 . 1 . 1 116 116 SER H H 1 7.545 0.020 . 1 . . . . . 115 SER H . 51818 1 523 . 1 . 1 116 116 SER C C 13 173.065 0.3 . 1 . . . . . 115 SER C . 51818 1 524 . 1 . 1 116 116 SER CA C 13 57.530 0.3 . 1 . . . . . 115 SER CA . 51818 1 525 . 1 . 1 116 116 SER CB C 13 66.160 0.3 . 1 . . . . . 115 SER CB . 51818 1 526 . 1 . 1 116 116 SER N N 15 112.242 0.3 . 1 . . . . . 115 SER N . 51818 1 527 . 1 . 1 117 117 TYR H H 1 8.472 0.020 . 1 . . . . . 116 TYR H . 51818 1 528 . 1 . 1 117 117 TYR CA C 13 57.440 0.3 . 1 . . . . . 116 TYR CA . 51818 1 529 . 1 . 1 117 117 TYR CB C 13 29.667 0.3 . 1 . . . . . 116 TYR CB . 51818 1 530 . 1 . 1 117 117 TYR N N 15 119.860 0.3 . 1 . . . . . 116 TYR N . 51818 1 531 . 1 . 1 118 118 SER H H 1 8.551 0.020 . 1 . . . . . 117 SER H . 51818 1 532 . 1 . 1 118 118 SER CA C 13 55.564 0.3 . 1 . . . . . 117 SER CA . 51818 1 533 . 1 . 1 118 118 SER CB C 13 65.779 0.3 . 1 . . . . . 117 SER CB . 51818 1 534 . 1 . 1 118 118 SER N N 15 114.080 0.3 . 1 . . . . . 117 SER N . 51818 1 535 . 1 . 1 119 119 THR H H 1 8.983 0.020 . 1 . . . . . 118 THR H . 51818 1 536 . 1 . 1 119 119 THR CA C 13 58.919 0.3 . 1 . . . . . 118 THR CA . 51818 1 537 . 1 . 1 119 119 THR CB C 13 71.527 0.3 . 1 . . . . . 118 THR CB . 51818 1 538 . 1 . 1 119 119 THR N N 15 116.692 0.3 . 1 . . . . . 118 THR N . 51818 1 539 . 1 . 1 120 120 THR H H 1 8.489 0.020 . 1 . . . . . 119 THR H . 51818 1 540 . 1 . 1 120 120 THR C C 13 172.752 0.3 . 1 . . . . . 119 THR C . 51818 1 541 . 1 . 1 120 120 THR CA C 13 61.347 0.3 . 1 . . . . . 119 THR CA . 51818 1 542 . 1 . 1 120 120 THR CB C 13 72.067 0.3 . 1 . . . . . 119 THR CB . 51818 1 543 . 1 . 1 120 120 THR N N 15 122.838 0.3 . 1 . . . . . 119 THR N . 51818 1 544 . 1 . 1 121 121 ALA H H 1 8.420 0.020 . 1 . . . . . 120 ALA H . 51818 1 545 . 1 . 1 121 121 ALA C C 13 174.965 0.3 . 1 . . . . . 120 ALA C . 51818 1 546 . 1 . 1 121 121 ALA CA C 13 49.960 0.3 . 1 . . . . . 120 ALA CA . 51818 1 547 . 1 . 1 121 121 ALA CB C 13 20.415 0.3 . 1 . . . . . 120 ALA CB . 51818 1 548 . 1 . 1 121 121 ALA N N 15 129.098 0.3 . 1 . . . . . 120 ALA N . 51818 1 549 . 1 . 1 122 122 VAL H H 1 8.377 0.020 . 1 . . . . . 121 VAL H . 51818 1 550 . 1 . 1 122 122 VAL CA C 13 60.757 0.3 . 1 . . . . . 121 VAL CA . 51818 1 551 . 1 . 1 122 122 VAL CB C 13 33.171 0.3 . 1 . . . . . 121 VAL CB . 51818 1 552 . 1 . 1 122 122 VAL N N 15 119.915 0.3 . 1 . . . . . 121 VAL N . 51818 1 553 . 1 . 1 123 123 VAL H H 1 8.462 0.020 . 1 . . . . . 122 VAL H . 51818 1 554 . 1 . 1 123 123 VAL C C 13 176.627 0.3 . 1 . . . . . 122 VAL C . 51818 1 555 . 1 . 1 123 123 VAL CA C 13 61.364 0.3 . 1 . . . . . 122 VAL CA . 51818 1 556 . 1 . 1 123 123 VAL CB C 13 32.917 0.3 . 1 . . . . . 122 VAL CB . 51818 1 557 . 1 . 1 123 123 VAL N N 15 129.194 0.3 . 1 . . . . . 122 VAL N . 51818 1 558 . 1 . 1 124 124 THR H H 1 8.800 0.020 . 1 . . . . . 123 THR H . 51818 1 559 . 1 . 1 124 124 THR C C 13 173.610 0.3 . 1 . . . . . 123 THR C . 51818 1 560 . 1 . 1 124 124 THR CA C 13 60.494 0.3 . 1 . . . . . 123 THR CA . 51818 1 561 . 1 . 1 124 124 THR CB C 13 71.501 0.3 . 1 . . . . . 123 THR CB . 51818 1 562 . 1 . 1 124 124 THR N N 15 119.579 0.3 . 1 . . . . . 123 THR N . 51818 1 563 . 1 . 1 125 125 ASN H H 1 8.761 0.020 . 1 . . . . . 124 ASN H . 51818 1 564 . 1 . 1 125 125 ASN CA C 13 50.683 0.3 . 1 . . . . . 124 ASN CA . 51818 1 565 . 1 . 1 125 125 ASN CB C 13 38.538 0.3 . 1 . . . . . 124 ASN CB . 51818 1 566 . 1 . 1 125 125 ASN N N 15 121.278 0.3 . 1 . . . . . 124 ASN N . 51818 1 567 . 1 . 1 126 126 PRO CA C 13 63.680 0.3 . 1 . . . . . 125 PRO CA . 51818 1 568 . 1 . 1 126 126 PRO CB C 13 32.158 0.3 . 1 . . . . . 125 PRO CB . 51818 1 569 . 1 . 1 127 127 LYS H H 1 8.107 0.020 . 1 . . . . . 126 LYS H . 51818 1 570 . 1 . 1 127 127 LYS C C 13 176.034 0.3 . 1 . . . . . 126 LYS C . 51818 1 571 . 1 . 1 127 127 LYS CA C 13 56.289 0.3 . 1 . . . . . 126 LYS CA . 51818 1 572 . 1 . 1 127 127 LYS CB C 13 32.397 0.3 . 1 . . . . . 126 LYS CB . 51818 1 573 . 1 . 1 127 127 LYS N N 15 120.752 0.3 . 1 . . . . . 126 LYS N . 51818 1 574 . 1 . 1 128 128 GLU H H 1 7.767 0.020 . 1 . . . . . 127 GLU H . 51818 1 575 . 1 . 1 128 128 GLU C C 13 181.626 0.3 . 1 . . . . . 127 GLU C . 51818 1 576 . 1 . 1 128 128 GLU CA C 13 58.139 0.3 . 1 . . . . . 127 GLU CA . 51818 1 577 . 1 . 1 128 128 GLU CB C 13 30.726 0.3 . 1 . . . . . 127 GLU CB . 51818 1 578 . 1 . 1 128 128 GLU N N 15 127.068 0.3 . 1 . . . . . 127 GLU N . 51818 1 stop_ save_