data_53616 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53616 _Entry.Title ; Backbone chemical shift assignments of SND1 SN3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-11 _Entry.Accession_date 2026-03-11 _Entry.Last_release_date 2026-03-11 _Entry.Original_release_date 2026-03-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone chemical shift assignments of SND1 SN3' _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 Shradha Ajith . . . . 53616 2 Liza Cubeddu . . . . 53616 3 Roland Gamsjaeger . . . . 53616 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53616 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 411 53616 '15N chemical shifts' 134 53616 '1H chemical shifts' 134 53616 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-08-18 . original BMRB . 53616 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53616 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42142220 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone resonance assignment of the third domain of the human staphylococcal nuclease domain-containing protein 1 (SND1) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 20 _Citation.Journal_issue 1 _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 18 _Citation.Page_last 18 _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shradha Ajith . . . . 53616 1 2 Liza Cubeddu . . . . 53616 1 3 Roland Gamsjaeger . . . . 53616 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53616 _Assembly.ID 1 _Assembly.Name sn3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 sn3 1 $entity_1 . . yes native no no . . . 53616 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53616 _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 ; PLGSDKQFVAKVMQVLNADA IVVKLNSGDYKTIHLSSIRP PRLEGENTQDKNKKLRPLYD IPYMFEAREFLRKKLIGKKV NVTVDYIRPASPATETVPAF SERTCATVTIGGINIAEALV SKGLATVIRYRQDDDQRSSH YDELLAAEARAIKNGKGLHS K ; _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 161 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2 PRO . 53616 1 2 3 LEU . 53616 1 3 4 GLY . 53616 1 4 5 SER . 53616 1 5 6 ASP . 53616 1 6 7 LYS . 53616 1 7 8 GLN . 53616 1 8 9 PHE . 53616 1 9 10 VAL . 53616 1 10 11 ALA . 53616 1 11 12 LYS . 53616 1 12 13 VAL . 53616 1 13 14 MET . 53616 1 14 15 GLN . 53616 1 15 16 VAL . 53616 1 16 17 LEU . 53616 1 17 18 ASN . 53616 1 18 19 ALA . 53616 1 19 20 ASP . 53616 1 20 21 ALA . 53616 1 21 22 ILE . 53616 1 22 23 VAL . 53616 1 23 24 VAL . 53616 1 24 25 LYS . 53616 1 25 26 LEU . 53616 1 26 27 ASN . 53616 1 27 28 SER . 53616 1 28 29 GLY . 53616 1 29 30 ASP . 53616 1 30 31 TYR . 53616 1 31 32 LYS . 53616 1 32 33 THR . 53616 1 33 34 ILE . 53616 1 34 35 HIS . 53616 1 35 36 LEU . 53616 1 36 37 SER . 53616 1 37 38 SER . 53616 1 38 39 ILE . 53616 1 39 40 ARG . 53616 1 40 41 PRO . 53616 1 41 42 PRO . 53616 1 42 43 ARG . 53616 1 43 44 LEU . 53616 1 44 45 GLU . 53616 1 45 46 GLY . 53616 1 46 47 GLU . 53616 1 47 48 ASN . 53616 1 48 49 THR . 53616 1 49 50 GLN . 53616 1 50 51 ASP . 53616 1 51 52 LYS . 53616 1 52 53 ASN . 53616 1 53 54 LYS . 53616 1 54 55 LYS . 53616 1 55 56 LEU . 53616 1 56 57 ARG . 53616 1 57 58 PRO . 53616 1 58 59 LEU . 53616 1 59 60 TYR . 53616 1 60 61 ASP . 53616 1 61 62 ILE . 53616 1 62 63 PRO . 53616 1 63 64 TYR . 53616 1 64 65 MET . 53616 1 65 66 PHE . 53616 1 66 67 GLU . 53616 1 67 68 ALA . 53616 1 68 69 ARG . 53616 1 69 70 GLU . 53616 1 70 71 PHE . 53616 1 71 72 LEU . 53616 1 72 73 ARG . 53616 1 73 74 LYS . 53616 1 74 75 LYS . 53616 1 75 76 LEU . 53616 1 76 77 ILE . 53616 1 77 78 GLY . 53616 1 78 79 LYS . 53616 1 79 80 LYS . 53616 1 80 81 VAL . 53616 1 81 82 ASN . 53616 1 82 83 VAL . 53616 1 83 84 THR . 53616 1 84 85 VAL . 53616 1 85 86 ASP . 53616 1 86 87 TYR . 53616 1 87 88 ILE . 53616 1 88 89 ARG . 53616 1 89 90 PRO . 53616 1 90 91 ALA . 53616 1 91 92 SER . 53616 1 92 93 PRO . 53616 1 93 94 ALA . 53616 1 94 95 THR . 53616 1 95 96 GLU . 53616 1 96 97 THR . 53616 1 97 98 VAL . 53616 1 98 99 PRO . 53616 1 99 100 ALA . 53616 1 100 101 PHE . 53616 1 101 102 SER . 53616 1 102 103 GLU . 53616 1 103 104 ARG . 53616 1 104 105 THR . 53616 1 105 106 CYS . 53616 1 106 107 ALA . 53616 1 107 108 THR . 53616 1 108 109 VAL . 53616 1 109 110 THR . 53616 1 110 111 ILE . 53616 1 111 112 GLY . 53616 1 112 113 GLY . 53616 1 113 114 ILE . 53616 1 114 115 ASN . 53616 1 115 116 ILE . 53616 1 116 117 ALA . 53616 1 117 118 GLU . 53616 1 118 119 ALA . 53616 1 119 120 LEU . 53616 1 120 121 VAL . 53616 1 121 122 SER . 53616 1 122 123 LYS . 53616 1 123 124 GLY . 53616 1 124 125 LEU . 53616 1 125 126 ALA . 53616 1 126 127 THR . 53616 1 127 128 VAL . 53616 1 128 129 ILE . 53616 1 129 130 ARG . 53616 1 130 131 TYR . 53616 1 131 132 ARG . 53616 1 132 133 GLN . 53616 1 133 134 ASP . 53616 1 134 135 ASP . 53616 1 135 136 ASP . 53616 1 136 137 GLN . 53616 1 137 138 ARG . 53616 1 138 139 SER . 53616 1 139 140 SER . 53616 1 140 141 HIS . 53616 1 141 142 TYR . 53616 1 142 143 ASP . 53616 1 143 144 GLU . 53616 1 144 145 LEU . 53616 1 145 146 LEU . 53616 1 146 147 ALA . 53616 1 147 148 ALA . 53616 1 148 149 GLU . 53616 1 149 150 ALA . 53616 1 150 151 ARG . 53616 1 151 152 ALA . 53616 1 152 153 ILE . 53616 1 153 154 LYS . 53616 1 154 155 ASN . 53616 1 155 156 GLY . 53616 1 156 157 LYS . 53616 1 157 158 GLY . 53616 1 158 159 LEU . 53616 1 159 160 HIS . 53616 1 160 161 SER . 53616 1 161 162 LYS . 53616 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 . PRO 1 1 53616 1 . LEU 2 2 53616 1 . GLY 3 3 53616 1 . SER 4 4 53616 1 . ASP 5 5 53616 1 . LYS 6 6 53616 1 . GLN 7 7 53616 1 . PHE 8 8 53616 1 . VAL 9 9 53616 1 . ALA 10 10 53616 1 . LYS 11 11 53616 1 . VAL 12 12 53616 1 . MET 13 13 53616 1 . GLN 14 14 53616 1 . VAL 15 15 53616 1 . LEU 16 16 53616 1 . ASN 17 17 53616 1 . ALA 18 18 53616 1 . ASP 19 19 53616 1 . ALA 20 20 53616 1 . ILE 21 21 53616 1 . VAL 22 22 53616 1 . VAL 23 23 53616 1 . LYS 24 24 53616 1 . LEU 25 25 53616 1 . ASN 26 26 53616 1 . SER 27 27 53616 1 . GLY 28 28 53616 1 . ASP 29 29 53616 1 . TYR 30 30 53616 1 . LYS 31 31 53616 1 . THR 32 32 53616 1 . ILE 33 33 53616 1 . HIS 34 34 53616 1 . LEU 35 35 53616 1 . SER 36 36 53616 1 . SER 37 37 53616 1 . ILE 38 38 53616 1 . ARG 39 39 53616 1 . PRO 40 40 53616 1 . PRO 41 41 53616 1 . ARG 42 42 53616 1 . LEU 43 43 53616 1 . GLU 44 44 53616 1 . GLY 45 45 53616 1 . GLU 46 46 53616 1 . ASN 47 47 53616 1 . THR 48 48 53616 1 . GLN 49 49 53616 1 . ASP 50 50 53616 1 . LYS 51 51 53616 1 . ASN 52 52 53616 1 . LYS 53 53 53616 1 . LYS 54 54 53616 1 . LEU 55 55 53616 1 . ARG 56 56 53616 1 . PRO 57 57 53616 1 . LEU 58 58 53616 1 . TYR 59 59 53616 1 . ASP 60 60 53616 1 . ILE 61 61 53616 1 . PRO 62 62 53616 1 . TYR 63 63 53616 1 . MET 64 64 53616 1 . PHE 65 65 53616 1 . GLU 66 66 53616 1 . ALA 67 67 53616 1 . ARG 68 68 53616 1 . GLU 69 69 53616 1 . PHE 70 70 53616 1 . LEU 71 71 53616 1 . ARG 72 72 53616 1 . LYS 73 73 53616 1 . LYS 74 74 53616 1 . LEU 75 75 53616 1 . ILE 76 76 53616 1 . GLY 77 77 53616 1 . LYS 78 78 53616 1 . LYS 79 79 53616 1 . VAL 80 80 53616 1 . ASN 81 81 53616 1 . VAL 82 82 53616 1 . THR 83 83 53616 1 . VAL 84 84 53616 1 . ASP 85 85 53616 1 . TYR 86 86 53616 1 . ILE 87 87 53616 1 . ARG 88 88 53616 1 . PRO 89 89 53616 1 . ALA 90 90 53616 1 . SER 91 91 53616 1 . PRO 92 92 53616 1 . ALA 93 93 53616 1 . THR 94 94 53616 1 . GLU 95 95 53616 1 . THR 96 96 53616 1 . VAL 97 97 53616 1 . PRO 98 98 53616 1 . ALA 99 99 53616 1 . PHE 100 100 53616 1 . SER 101 101 53616 1 . GLU 102 102 53616 1 . ARG 103 103 53616 1 . THR 104 104 53616 1 . CYS 105 105 53616 1 . ALA 106 106 53616 1 . THR 107 107 53616 1 . VAL 108 108 53616 1 . THR 109 109 53616 1 . ILE 110 110 53616 1 . GLY 111 111 53616 1 . GLY 112 112 53616 1 . ILE 113 113 53616 1 . ASN 114 114 53616 1 . ILE 115 115 53616 1 . ALA 116 116 53616 1 . GLU 117 117 53616 1 . ALA 118 118 53616 1 . LEU 119 119 53616 1 . VAL 120 120 53616 1 . SER 121 121 53616 1 . LYS 122 122 53616 1 . GLY 123 123 53616 1 . LEU 124 124 53616 1 . ALA 125 125 53616 1 . THR 126 126 53616 1 . VAL 127 127 53616 1 . ILE 128 128 53616 1 . ARG 129 129 53616 1 . TYR 130 130 53616 1 . ARG 131 131 53616 1 . GLN 132 132 53616 1 . ASP 133 133 53616 1 . ASP 134 134 53616 1 . ASP 135 135 53616 1 . GLN 136 136 53616 1 . ARG 137 137 53616 1 . SER 138 138 53616 1 . SER 139 139 53616 1 . HIS 140 140 53616 1 . TYR 141 141 53616 1 . ASP 142 142 53616 1 . GLU 143 143 53616 1 . LEU 144 144 53616 1 . LEU 145 145 53616 1 . ALA 146 146 53616 1 . ALA 147 147 53616 1 . GLU 148 148 53616 1 . ALA 149 149 53616 1 . ARG 150 150 53616 1 . ALA 151 151 53616 1 . ILE 152 152 53616 1 . LYS 153 153 53616 1 . ASN 154 154 53616 1 . GLY 155 155 53616 1 . LYS 156 156 53616 1 . GLY 157 157 53616 1 . LEU 158 158 53616 1 . HIS 159 159 53616 1 . SER 160 160 53616 1 . LYS 161 161 53616 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 53616 _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 . . . . . . . . . . . . . 53616 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 53616 _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 . . pGEX-6P . . . 53616 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53616 _Sample.ID 1 _Sample.Name 'sn3 sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM sodium phosphate pH 6.0, 150 mM NaCl, 1 mM DTT' _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 sn3 '[U-13C; U-15N]' . . 1 $entity_1 . . 500 . . uM . . . . 53616 1 2 sn3 '[U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 53616 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53616 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 53616 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 53616 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 53616 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 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' 150 . mM 53616 1 pH 6 . pH 53616 1 pressure 1 . atm 53616 1 temperature 298 . K 53616 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53616 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53616 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53616 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53616 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 53616 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz spectrometer' _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 53616 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53616 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53616 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53616 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53616 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53616 1 6 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53616 1 7 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53616 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 53616 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'set 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 . . . . . 53616 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53616 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53616 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 53616 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'sn3 list' _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 3 '3D CBCA(CO)NH' . . . 53616 1 4 '3D HNCACB' . . . 53616 1 5 '3D HNCO' . . . 53616 1 6 '3D HN(CA)CO' . . . 53616 1 7 '3D 1H-15N NOESY' . . . 53616 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 . . 53616 1 2 $software_2 . . 53616 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PRO C C 13 176.951 0.005 . 1 . . . . . 2 P C . 53616 1 2 . 1 . 1 1 1 PRO CA C 13 63.193 0.010 . 1 . . . . . 2 P CA . 53616 1 3 . 1 . 1 1 1 PRO CB C 13 32.405 0.060 . 1 . . . . . 2 P CB . 53616 1 4 . 1 . 1 2 2 LEU H H 1 8.567 0.001 . 1 . . . . . 3 L H . 53616 1 5 . 1 . 1 2 2 LEU C C 13 177.934 0.017 . 1 . . . . . 3 L C . 53616 1 6 . 1 . 1 2 2 LEU CA C 13 55.403 0.039 . 1 . . . . . 3 L CA . 53616 1 7 . 1 . 1 2 2 LEU CB C 13 42.670 0.070 . 1 . . . . . 3 L CB . 53616 1 8 . 1 . 1 2 2 LEU N N 15 122.502 0.021 . 1 . . . . . 3 L N . 53616 1 9 . 1 . 1 3 3 GLY H H 1 8.507 0.001 . 1 . . . . . 4 G H . 53616 1 10 . 1 . 1 3 3 GLY C C 13 174.627 0.028 . 1 . . . . . 4 G C . 53616 1 11 . 1 . 1 3 3 GLY CA C 13 45.468 0.014 . 1 . . . . . 4 G CA . 53616 1 12 . 1 . 1 3 3 GLY N N 15 109.963 0.018 . 1 . . . . . 4 G N . 53616 1 13 . 1 . 1 4 4 SER H H 1 8.414 0.001 . 1 . . . . . 5 S H . 53616 1 14 . 1 . 1 4 4 SER C C 13 174.469 0.041 . 1 . . . . . 5 S C . 53616 1 15 . 1 . 1 4 4 SER CA C 13 58.933 0.050 . 1 . . . . . 5 S CA . 53616 1 16 . 1 . 1 4 4 SER CB C 13 64.021 0.008 . 1 . . . . . 5 S CB . 53616 1 17 . 1 . 1 4 4 SER N N 15 116.049 0.023 . 1 . . . . . 5 S N . 53616 1 18 . 1 . 1 5 5 ASP H H 1 8.556 0.001 . 1 . . . . . 6 D H . 53616 1 19 . 1 . 1 5 5 ASP C C 13 176.286 0.064 . 1 . . . . . 6 D C . 53616 1 20 . 1 . 1 5 5 ASP CA C 13 54.897 0.062 . 1 . . . . . 6 D CA . 53616 1 21 . 1 . 1 5 5 ASP CB C 13 40.562 0.065 . 1 . . . . . 6 D CB . 53616 1 22 . 1 . 1 5 5 ASP N N 15 120.603 0.013 . 1 . . . . . 6 D N . 53616 1 23 . 1 . 1 6 6 LYS H H 1 8.143 0.001 . 1 . . . . . 7 K H . 53616 1 24 . 1 . 1 6 6 LYS C C 13 174.976 0.039 . 1 . . . . . 7 K C . 53616 1 25 . 1 . 1 6 6 LYS CA C 13 56.708 0.053 . 1 . . . . . 7 K CA . 53616 1 26 . 1 . 1 6 6 LYS CB C 13 33.856 0.090 . 1 . . . . . 7 K CB . 53616 1 27 . 1 . 1 6 6 LYS N N 15 119.165 0.026 . 1 . . . . . 7 K N . 53616 1 28 . 1 . 1 7 7 GLN H H 1 7.749 0.002 . 1 . . . . . 8 Q H . 53616 1 29 . 1 . 1 7 7 GLN C C 13 174.567 0.066 . 1 . . . . . 8 Q C . 53616 1 30 . 1 . 1 7 7 GLN CA C 13 54.582 0.069 . 1 . . . . . 8 Q CA . 53616 1 31 . 1 . 1 7 7 GLN CB C 13 31.589 0.040 . 1 . . . . . 8 Q CB . 53616 1 32 . 1 . 1 7 7 GLN N N 15 118.492 0.020 . 1 . . . . . 8 Q N . 53616 1 33 . 1 . 1 8 8 PHE H H 1 8.524 0.002 . 1 . . . . . 9 F H . 53616 1 34 . 1 . 1 8 8 PHE C C 13 172.531 0.049 . 1 . . . . . 9 F C . 53616 1 35 . 1 . 1 8 8 PHE CA C 13 55.979 0.075 . 1 . . . . . 9 F CA . 53616 1 36 . 1 . 1 8 8 PHE CB C 13 40.078 0.062 . 1 . . . . . 9 F CB . 53616 1 37 . 1 . 1 8 8 PHE N N 15 119.910 0.036 . 1 . . . . . 9 F N . 53616 1 38 . 1 . 1 9 9 VAL H H 1 8.554 0.009 . 1 . . . . . 10 V H . 53616 1 39 . 1 . 1 9 9 VAL C C 13 175.538 0.016 . 1 . . . . . 10 V C . 53616 1 40 . 1 . 1 9 9 VAL CA C 13 60.560 0.013 . 1 . . . . . 10 V CA . 53616 1 41 . 1 . 1 9 9 VAL CB C 13 33.574 0.049 . 1 . . . . . 10 V CB . 53616 1 42 . 1 . 1 9 9 VAL N N 15 119.728 0.054 . 1 . . . . . 10 V N . 53616 1 43 . 1 . 1 10 10 ALA H H 1 8.759 0.003 . 1 . . . . . 11 A H . 53616 1 44 . 1 . 1 10 10 ALA C C 13 173.824 0.054 . 1 . . . . . 11 A C . 53616 1 45 . 1 . 1 10 10 ALA CA C 13 51.029 0.020 . 1 . . . . . 11 A CA . 53616 1 46 . 1 . 1 10 10 ALA CB C 13 24.218 0.046 . 1 . . . . . 11 A CB . 53616 1 47 . 1 . 1 10 10 ALA N N 15 125.999 0.029 . 1 . . . . . 11 A N . 53616 1 48 . 1 . 1 11 11 LYS H H 1 8.061 0.001 . 1 . . . . . 12 K H . 53616 1 49 . 1 . 1 11 11 LYS C C 13 176.841 0.039 . 1 . . . . . 12 K C . 53616 1 50 . 1 . 1 11 11 LYS CA C 13 54.799 0.040 . 1 . . . . . 12 K CA . 53616 1 51 . 1 . 1 11 11 LYS CB C 13 35.478 0.051 . 1 . . . . . 12 K CB . 53616 1 52 . 1 . 1 11 11 LYS N N 15 119.879 0.034 . 1 . . . . . 12 K N . 53616 1 53 . 1 . 1 12 12 VAL H H 1 8.638 0.002 . 1 . . . . . 13 V H . 53616 1 54 . 1 . 1 12 12 VAL C C 13 175.277 0.036 . 1 . . . . . 13 V C . 53616 1 55 . 1 . 1 12 12 VAL CA C 13 65.207 0.042 . 1 . . . . . 13 V CA . 53616 1 56 . 1 . 1 12 12 VAL CB C 13 29.916 0.051 . 1 . . . . . 13 V CB . 53616 1 57 . 1 . 1 12 12 VAL N N 15 126.051 0.026 . 1 . . . . . 13 V N . 53616 1 58 . 1 . 1 13 13 MET H H 1 9.137 0.005 . 1 . . . . . 14 M H . 53616 1 59 . 1 . 1 13 13 MET C C 13 176.809 0.101 . 1 . . . . . 14 M C . 53616 1 60 . 1 . 1 13 13 MET CA C 13 54.193 0.025 . 1 . . . . . 14 M CA . 53616 1 61 . 1 . 1 13 13 MET CB C 13 32.936 0.049 . 1 . . . . . 14 M CB . 53616 1 62 . 1 . 1 13 13 MET N N 15 125.451 0.068 . 1 . . . . . 14 M N . 53616 1 63 . 1 . 1 14 14 GLN H H 1 7.722 0.002 . 1 . . . . . 15 Q H . 53616 1 64 . 1 . 1 14 14 GLN C C 13 173.917 0.076 . 1 . . . . . 15 Q C . 53616 1 65 . 1 . 1 14 14 GLN CA C 13 55.145 0.020 . 1 . . . . . 15 Q CA . 53616 1 66 . 1 . 1 14 14 GLN CB C 13 33.756 0.049 . 1 . . . . . 15 Q CB . 53616 1 67 . 1 . 1 14 14 GLN N N 15 115.358 0.044 . 1 . . . . . 15 Q N . 53616 1 68 . 1 . 1 15 15 VAL H H 1 9.232 0.002 . 1 . . . . . 16 V H . 53616 1 69 . 1 . 1 15 15 VAL C C 13 174.899 0.064 . 1 . . . . . 16 V C . 53616 1 70 . 1 . 1 15 15 VAL CA C 13 62.507 0.031 . 1 . . . . . 16 V CA . 53616 1 71 . 1 . 1 15 15 VAL CB C 13 33.446 0.050 . 1 . . . . . 16 V CB . 53616 1 72 . 1 . 1 15 15 VAL N N 15 125.047 0.036 . 1 . . . . . 16 V N . 53616 1 73 . 1 . 1 16 16 LEU H H 1 8.477 0.003 . 1 . . . . . 17 L H . 53616 1 74 . 1 . 1 16 16 LEU C C 13 176.372 0.051 . 1 . . . . . 17 L C . 53616 1 75 . 1 . 1 16 16 LEU CA C 13 55.578 0.026 . 1 . . . . . 17 L CA . 53616 1 76 . 1 . 1 16 16 LEU CB C 13 41.045 0.073 . 1 . . . . . 17 L CB . 53616 1 77 . 1 . 1 16 16 LEU N N 15 127.307 0.042 . 1 . . . . . 17 L N . 53616 1 78 . 1 . 1 17 17 ASN H H 1 8.550 0.003 . 1 . . . . . 18 N H . 53616 1 79 . 1 . 1 17 17 ASN C C 13 173.837 0.026 . 1 . . . . . 18 N C . 53616 1 80 . 1 . 1 17 17 ASN CA C 13 51.505 0.014 . 1 . . . . . 18 N CA . 53616 1 81 . 1 . 1 17 17 ASN CB C 13 40.570 0.083 . 1 . . . . . 18 N CB . 53616 1 82 . 1 . 1 17 17 ASN N N 15 115.195 0.087 . 1 . . . . . 18 N N . 53616 1 83 . 1 . 1 18 18 ALA H H 1 8.671 0.004 . 1 . . . . . 19 A H . 53616 1 84 . 1 . 1 18 18 ALA C C 13 171.981 0.036 . 1 . . . . . 19 A C . 53616 1 85 . 1 . 1 18 18 ALA CA C 13 53.628 0.013 . 1 . . . . . 19 A CA . 53616 1 86 . 1 . 1 18 18 ALA CB C 13 19.496 0.022 . 1 . . . . . 19 A CB . 53616 1 87 . 1 . 1 18 18 ALA N N 15 119.371 0.095 . 1 . . . . . 19 A N . 53616 1 88 . 1 . 1 19 19 ASP H H 1 7.605 0.005 . 1 . . . . . 20 D H . 53616 1 89 . 1 . 1 19 19 ASP C C 13 176.114 0.000 . 1 . . . . . 20 D C . 53616 1 90 . 1 . 1 19 19 ASP CA C 13 51.757 0.052 . 1 . . . . . 20 D CA . 53616 1 91 . 1 . 1 19 19 ASP CB C 13 42.869 0.028 . 1 . . . . . 20 D CB . 53616 1 92 . 1 . 1 19 19 ASP N N 15 105.104 0.069 . 1 . . . . . 20 D N . 53616 1 93 . 1 . 1 20 20 ALA H H 1 7.334 0.002 . 1 . . . . . 21 A H . 53616 1 94 . 1 . 1 20 20 ALA C C 13 175.384 0.013 . 1 . . . . . 21 A C . 53616 1 95 . 1 . 1 20 20 ALA CA C 13 52.580 0.070 . 1 . . . . . 21 A CA . 53616 1 96 . 1 . 1 20 20 ALA CB C 13 21.627 0.048 . 1 . . . . . 21 A CB . 53616 1 97 . 1 . 1 20 20 ALA N N 15 120.017 0.022 . 1 . . . . . 21 A N . 53616 1 98 . 1 . 1 21 21 ILE H H 1 8.947 0.003 . 1 . . . . . 22 I H . 53616 1 99 . 1 . 1 21 21 ILE C C 13 172.601 0.039 . 1 . . . . . 22 I C . 53616 1 100 . 1 . 1 21 21 ILE CA C 13 58.984 0.044 . 1 . . . . . 22 I CA . 53616 1 101 . 1 . 1 21 21 ILE CB C 13 41.999 0.016 . 1 . . . . . 22 I CB . 53616 1 102 . 1 . 1 21 21 ILE N N 15 115.291 0.030 . 1 . . . . . 22 I N . 53616 1 103 . 1 . 1 22 22 VAL H H 1 8.832 0.003 . 1 . . . . . 23 V H . 53616 1 104 . 1 . 1 22 22 VAL C C 13 176.662 0.090 . 1 . . . . . 23 V C . 53616 1 105 . 1 . 1 22 22 VAL CA C 13 61.801 0.033 . 1 . . . . . 23 V CA . 53616 1 106 . 1 . 1 22 22 VAL CB C 13 33.926 0.059 . 1 . . . . . 23 V CB . 53616 1 107 . 1 . 1 22 22 VAL N N 15 121.405 0.030 . 1 . . . . . 23 V N . 53616 1 108 . 1 . 1 23 23 VAL H H 1 9.296 0.003 . 1 . . . . . 24 V H . 53616 1 109 . 1 . 1 23 23 VAL C C 13 172.516 0.030 . 1 . . . . . 24 V C . 53616 1 110 . 1 . 1 23 23 VAL CA C 13 57.494 0.028 . 1 . . . . . 24 V CA . 53616 1 111 . 1 . 1 23 23 VAL CB C 13 34.185 0.042 . 1 . . . . . 24 V CB . 53616 1 112 . 1 . 1 23 23 VAL N N 15 119.595 0.046 . 1 . . . . . 24 V N . 53616 1 113 . 1 . 1 24 24 LYS H H 1 9.360 0.002 . 1 . . . . . 25 K H . 53616 1 114 . 1 . 1 24 24 LYS C C 13 176.780 0.009 . 1 . . . . . 25 K C . 53616 1 115 . 1 . 1 24 24 LYS CA C 13 54.910 0.059 . 1 . . . . . 25 K CA . 53616 1 116 . 1 . 1 24 24 LYS CB C 13 35.676 0.014 . 1 . . . . . 25 K CB . 53616 1 117 . 1 . 1 24 24 LYS N N 15 122.306 0.042 . 1 . . . . . 25 K N . 53616 1 118 . 1 . 1 25 25 LEU H H 1 9.045 0.004 . 1 . . . . . 26 L H . 53616 1 119 . 1 . 1 25 25 LEU C C 13 178.994 0.009 . 1 . . . . . 26 L C . 53616 1 120 . 1 . 1 25 25 LEU CA C 13 55.058 0.037 . 1 . . . . . 26 L CA . 53616 1 121 . 1 . 1 25 25 LEU CB C 13 42.821 0.079 . 1 . . . . . 26 L CB . 53616 1 122 . 1 . 1 25 25 LEU N N 15 128.672 0.065 . 1 . . . . . 26 L N . 53616 1 123 . 1 . 1 26 26 ASN H H 1 9.932 0.003 . 1 . . . . . 27 N H . 53616 1 124 . 1 . 1 26 26 ASN C C 13 176.433 0.066 . 1 . . . . . 27 N C . 53616 1 125 . 1 . 1 26 26 ASN CA C 13 56.188 0.060 . 1 . . . . . 27 N CA . 53616 1 126 . 1 . 1 26 26 ASN CB C 13 37.628 0.048 . 1 . . . . . 27 N CB . 53616 1 127 . 1 . 1 26 26 ASN N N 15 122.339 0.023 . 1 . . . . . 27 N N . 53616 1 128 . 1 . 1 27 27 SER H H 1 7.705 0.004 . 1 . . . . . 28 S H . 53616 1 129 . 1 . 1 27 27 SER C C 13 175.385 0.099 . 1 . . . . . 28 S C . 53616 1 130 . 1 . 1 27 27 SER CA C 13 58.663 0.072 . 1 . . . . . 28 S CA . 53616 1 131 . 1 . 1 27 27 SER CB C 13 63.797 0.037 . 1 . . . . . 28 S CB . 53616 1 132 . 1 . 1 27 27 SER N N 15 110.939 0.067 . 1 . . . . . 28 S N . 53616 1 133 . 1 . 1 28 28 GLY H H 1 8.112 0.003 . 1 . . . . . 29 G H . 53616 1 134 . 1 . 1 28 28 GLY C C 13 172.993 0.026 . 1 . . . . . 29 G C . 53616 1 135 . 1 . 1 28 28 GLY CA C 13 44.944 0.044 . 1 . . . . . 29 G CA . 53616 1 136 . 1 . 1 28 28 GLY N N 15 110.762 0.034 . 1 . . . . . 29 G N . 53616 1 137 . 1 . 1 29 29 ASP H H 1 7.399 0.002 . 1 . . . . . 30 D H . 53616 1 138 . 1 . 1 29 29 ASP C C 13 174.182 0.001 . 1 . . . . . 30 D C . 53616 1 139 . 1 . 1 29 29 ASP CA C 13 54.203 0.019 . 1 . . . . . 30 D CA . 53616 1 140 . 1 . 1 29 29 ASP CB C 13 41.958 0.040 . 1 . . . . . 30 D CB . 53616 1 141 . 1 . 1 29 29 ASP N N 15 118.828 0.029 . 1 . . . . . 30 D N . 53616 1 142 . 1 . 1 30 30 TYR H H 1 8.674 0.003 . 1 . . . . . 31 Y H . 53616 1 143 . 1 . 1 30 30 TYR C C 13 176.686 0.043 . 1 . . . . . 31 Y C . 53616 1 144 . 1 . 1 30 30 TYR CA C 13 56.371 0.022 . 1 . . . . . 31 Y CA . 53616 1 145 . 1 . 1 30 30 TYR CB C 13 39.739 0.021 . 1 . . . . . 31 Y CB . 53616 1 146 . 1 . 1 30 30 TYR N N 15 119.890 0.060 . 1 . . . . . 31 Y N . 53616 1 147 . 1 . 1 31 31 LYS H H 1 9.126 0.002 . 1 . . . . . 32 K H . 53616 1 148 . 1 . 1 31 31 LYS C C 13 174.836 0.027 . 1 . . . . . 32 K C . 53616 1 149 . 1 . 1 31 31 LYS CA C 13 55.372 0.042 . 1 . . . . . 32 K CA . 53616 1 150 . 1 . 1 31 31 LYS CB C 13 37.429 0.016 . 1 . . . . . 32 K CB . 53616 1 151 . 1 . 1 31 31 LYS N N 15 121.743 0.014 . 1 . . . . . 32 K N . 53616 1 152 . 1 . 1 32 32 THR H H 1 9.068 0.002 . 1 . . . . . 33 T H . 53616 1 153 . 1 . 1 32 32 THR C C 13 174.321 0.056 . 1 . . . . . 33 T C . 53616 1 154 . 1 . 1 32 32 THR CA C 13 63.230 0.012 . 1 . . . . . 33 T CA . 53616 1 155 . 1 . 1 32 32 THR CB C 13 68.568 0.040 . 1 . . . . . 33 T CB . 53616 1 156 . 1 . 1 32 32 THR N N 15 123.906 0.019 . 1 . . . . . 33 T N . 53616 1 157 . 1 . 1 33 33 ILE H H 1 9.598 0.004 . 1 . . . . . 34 I H . 53616 1 158 . 1 . 1 33 33 ILE C C 13 173.570 0.087 . 1 . . . . . 34 I C . 53616 1 159 . 1 . 1 33 33 ILE CA C 13 57.798 0.015 . 1 . . . . . 34 I CA . 53616 1 160 . 1 . 1 33 33 ILE CB C 13 39.338 0.022 . 1 . . . . . 34 I CB . 53616 1 161 . 1 . 1 33 33 ILE N N 15 130.704 0.044 . 1 . . . . . 34 I N . 53616 1 162 . 1 . 1 34 34 HIS H H 1 9.024 0.002 . 1 . . . . . 35 H H . 53616 1 163 . 1 . 1 34 34 HIS C C 13 175.740 0.047 . 1 . . . . . 35 H C . 53616 1 164 . 1 . 1 34 34 HIS CA C 13 55.559 0.016 . 1 . . . . . 35 H CA . 53616 1 165 . 1 . 1 34 34 HIS CB C 13 32.165 0.085 . 1 . . . . . 35 H CB . 53616 1 166 . 1 . 1 34 34 HIS N N 15 125.302 0.037 . 1 . . . . . 35 H N . 53616 1 167 . 1 . 1 35 35 LEU H H 1 8.650 0.004 . 1 . . . . . 36 L H . 53616 1 168 . 1 . 1 35 35 LEU C C 13 177.003 0.000 . 1 . . . . . 36 L C . 53616 1 169 . 1 . 1 35 35 LEU CA C 13 53.905 0.034 . 1 . . . . . 36 L CA . 53616 1 170 . 1 . 1 35 35 LEU CB C 13 41.064 0.047 . 1 . . . . . 36 L CB . 53616 1 171 . 1 . 1 35 35 LEU N N 15 122.405 0.041 . 1 . . . . . 36 L N . 53616 1 172 . 1 . 1 36 36 SER H H 1 9.053 0.003 . 1 . . . . . 37 S H . 53616 1 173 . 1 . 1 36 36 SER C C 13 174.755 0.041 . 1 . . . . . 37 S C . 53616 1 174 . 1 . 1 36 36 SER CA C 13 58.600 0.040 . 1 . . . . . 37 S CA . 53616 1 175 . 1 . 1 36 36 SER CB C 13 63.564 0.071 . 1 . . . . . 37 S CB . 53616 1 176 . 1 . 1 36 36 SER N N 15 121.184 0.041 . 1 . . . . . 37 S N . 53616 1 177 . 1 . 1 37 37 SER H H 1 8.674 0.004 . 1 . . . . . 38 S H . 53616 1 178 . 1 . 1 37 37 SER C C 13 178.189 0.000 . 1 . . . . . 38 S C . 53616 1 179 . 1 . 1 37 37 SER CA C 13 58.867 0.000 . 1 . . . . . 38 S CA . 53616 1 180 . 1 . 1 37 37 SER N N 15 107.478 0.039 . 1 . . . . . 38 S N . 53616 1 181 . 1 . 1 38 38 ILE H H 1 8.210 0.002 . 1 . . . . . 39 I H . 53616 1 182 . 1 . 1 38 38 ILE CA C 13 61.428 0.000 . 1 . . . . . 39 I CA . 53616 1 183 . 1 . 1 38 38 ILE CB C 13 39.003 0.000 . 1 . . . . . 39 I CB . 53616 1 184 . 1 . 1 38 38 ILE N N 15 120.895 0.044 . 1 . . . . . 39 I N . 53616 1 185 . 1 . 1 41 41 PRO C C 13 176.195 0.000 . 1 . . . . . 42 P C . 53616 1 186 . 1 . 1 41 41 PRO CB C 13 32.825 0.067 . 1 . . . . . 42 P CB . 53616 1 187 . 1 . 1 42 42 ARG H H 1 8.225 0.002 . 1 . . . . . 43 R H . 53616 1 188 . 1 . 1 42 42 ARG C C 13 176.417 0.045 . 1 . . . . . 43 R C . 53616 1 189 . 1 . 1 42 42 ARG CA C 13 56.395 0.006 . 1 . . . . . 43 R CA . 53616 1 190 . 1 . 1 42 42 ARG CB C 13 32.756 0.038 . 1 . . . . . 43 R CB . 53616 1 191 . 1 . 1 42 42 ARG N N 15 121.332 0.065 . 1 . . . . . 43 R N . 53616 1 192 . 1 . 1 43 43 LEU H H 1 8.125 0.001 . 1 . . . . . 44 L H . 53616 1 193 . 1 . 1 43 43 LEU C C 13 176.770 0.017 . 1 . . . . . 44 L C . 53616 1 194 . 1 . 1 43 43 LEU CA C 13 55.132 0.048 . 1 . . . . . 44 L CA . 53616 1 195 . 1 . 1 43 43 LEU CB C 13 42.554 0.092 . 1 . . . . . 44 L CB . 53616 1 196 . 1 . 1 43 43 LEU N N 15 122.799 0.018 . 1 . . . . . 44 L N . 53616 1 197 . 1 . 1 44 44 GLU H H 1 8.648 0.007 . 1 . . . . . 45 E H . 53616 1 198 . 1 . 1 44 44 GLU C C 13 176.852 0.081 . 1 . . . . . 45 E C . 53616 1 199 . 1 . 1 44 44 GLU CA C 13 56.596 0.031 . 1 . . . . . 45 E CA . 53616 1 200 . 1 . 1 44 44 GLU CB C 13 30.581 0.014 . 1 . . . . . 45 E CB . 53616 1 201 . 1 . 1 44 44 GLU N N 15 123.417 0.023 . 1 . . . . . 45 E N . 53616 1 202 . 1 . 1 45 45 GLY H H 1 8.470 0.002 . 1 . . . . . 46 G H . 53616 1 203 . 1 . 1 45 45 GLY C C 13 174.140 0.032 . 1 . . . . . 46 G C . 53616 1 204 . 1 . 1 45 45 GLY CA C 13 45.372 0.009 . 1 . . . . . 46 G CA . 53616 1 205 . 1 . 1 45 45 GLY N N 15 109.950 0.025 . 1 . . . . . 46 G N . 53616 1 206 . 1 . 1 46 46 GLU H H 1 8.353 0.002 . 1 . . . . . 47 E H . 53616 1 207 . 1 . 1 46 46 GLU C C 13 176.363 0.032 . 1 . . . . . 47 E C . 53616 1 208 . 1 . 1 46 46 GLU CA C 13 56.817 0.030 . 1 . . . . . 47 E CA . 53616 1 209 . 1 . 1 46 46 GLU CB C 13 30.421 0.002 . 1 . . . . . 47 E CB . 53616 1 210 . 1 . 1 46 46 GLU N N 15 120.572 0.018 . 1 . . . . . 47 E N . 53616 1 211 . 1 . 1 47 47 ASN H H 1 8.638 0.002 . 1 . . . . . 48 N H . 53616 1 212 . 1 . 1 47 47 ASN C C 13 175.577 0.027 . 1 . . . . . 48 N C . 53616 1 213 . 1 . 1 47 47 ASN CA C 13 53.419 0.027 . 1 . . . . . 48 N CA . 53616 1 214 . 1 . 1 47 47 ASN CB C 13 38.856 0.007 . 1 . . . . . 48 N CB . 53616 1 215 . 1 . 1 47 47 ASN N N 15 119.817 0.014 . 1 . . . . . 48 N N . 53616 1 216 . 1 . 1 48 48 THR H H 1 8.137 0.001 . 1 . . . . . 49 T H . 53616 1 217 . 1 . 1 48 48 THR C C 13 174.856 0.040 . 1 . . . . . 49 T C . 53616 1 218 . 1 . 1 48 48 THR CA C 13 62.376 0.051 . 1 . . . . . 49 T CA . 53616 1 219 . 1 . 1 48 48 THR CB C 13 69.537 0.017 . 1 . . . . . 49 T CB . 53616 1 220 . 1 . 1 48 48 THR N N 15 114.014 0.025 . 1 . . . . . 49 T N . 53616 1 221 . 1 . 1 49 49 GLN H H 1 8.402 0.001 . 1 . . . . . 50 Q H . 53616 1 222 . 1 . 1 49 49 GLN C C 13 175.905 0.030 . 1 . . . . . 50 Q C . 53616 1 223 . 1 . 1 49 49 GLN CA C 13 56.447 0.029 . 1 . . . . . 50 Q CA . 53616 1 224 . 1 . 1 49 49 GLN CB C 13 29.261 0.003 . 1 . . . . . 50 Q CB . 53616 1 225 . 1 . 1 49 49 GLN N N 15 121.558 0.016 . 1 . . . . . 50 Q N . 53616 1 226 . 1 . 1 50 50 ASP H H 1 8.225 0.001 . 1 . . . . . 51 D H . 53616 1 227 . 1 . 1 50 50 ASP C C 13 176.759 0.061 . 1 . . . . . 51 D C . 53616 1 228 . 1 . 1 50 50 ASP CA C 13 54.558 0.054 . 1 . . . . . 51 D CA . 53616 1 229 . 1 . 1 50 50 ASP CB C 13 41.368 0.004 . 1 . . . . . 51 D CB . 53616 1 230 . 1 . 1 50 50 ASP N N 15 120.982 0.092 . 1 . . . . . 51 D N . 53616 1 231 . 1 . 1 51 51 LYS H H 1 8.345 0.001 . 1 . . . . . 52 K H . 53616 1 232 . 1 . 1 51 51 LYS C C 13 176.931 0.078 . 1 . . . . . 52 K C . 53616 1 233 . 1 . 1 51 51 LYS CA C 13 57.469 0.033 . 1 . . . . . 52 K CA . 53616 1 234 . 1 . 1 51 51 LYS CB C 13 32.417 0.050 . 1 . . . . . 52 K CB . 53616 1 235 . 1 . 1 51 51 LYS N N 15 122.019 0.010 . 1 . . . . . 52 K N . 53616 1 236 . 1 . 1 52 52 ASN H H 1 8.432 0.001 . 1 . . . . . 53 N H . 53616 1 237 . 1 . 1 52 52 ASN C C 13 175.333 0.036 . 1 . . . . . 53 N C . 53616 1 238 . 1 . 1 52 52 ASN CA C 13 53.662 0.024 . 1 . . . . . 53 N CA . 53616 1 239 . 1 . 1 52 52 ASN CB C 13 38.811 0.014 . 1 . . . . . 53 N CB . 53616 1 240 . 1 . 1 52 52 ASN N N 15 117.646 0.018 . 1 . . . . . 53 N N . 53616 1 241 . 1 . 1 53 53 LYS H H 1 7.968 0.001 . 1 . . . . . 54 K H . 53616 1 242 . 1 . 1 53 53 LYS C C 13 176.265 0.000 . 1 . . . . . 54 K C . 53616 1 243 . 1 . 1 53 53 LYS CA C 13 56.842 0.000 . 1 . . . . . 54 K CA . 53616 1 244 . 1 . 1 53 53 LYS CB C 13 32.846 0.000 . 1 . . . . . 54 K CB . 53616 1 245 . 1 . 1 53 53 LYS N N 15 120.756 0.022 . 1 . . . . . 54 K N . 53616 1 246 . 1 . 1 55 55 LEU CA C 13 54.125 0.000 . 1 . . . . . 56 L CA . 53616 1 247 . 1 . 1 55 55 LEU CB C 13 40.695 0.024 . 1 . . . . . 56 L CB . 53616 1 248 . 1 . 1 56 56 ARG H H 1 8.009 0.002 . 1 . . . . . 57 R H . 53616 1 249 . 1 . 1 56 56 ARG CA C 13 54.857 0.000 . 1 . . . . . 57 R CA . 53616 1 250 . 1 . 1 56 56 ARG CB C 13 27.269 0.000 . 1 . . . . . 57 R CB . 53616 1 251 . 1 . 1 56 56 ARG N N 15 123.131 0.018 . 1 . . . . . 57 R N . 53616 1 252 . 1 . 1 57 57 PRO C C 13 176.280 0.047 . 1 . . . . . 58 P C . 53616 1 253 . 1 . 1 57 57 PRO CA C 13 62.402 0.029 . 1 . . . . . 58 P CA . 53616 1 254 . 1 . 1 57 57 PRO CB C 13 34.775 0.037 . 1 . . . . . 58 P CB . 53616 1 255 . 1 . 1 58 58 LEU H H 1 8.649 0.003 . 1 . . . . . 59 L H . 53616 1 256 . 1 . 1 58 58 LEU C C 13 177.702 0.000 . 1 . . . . . 59 L C . 53616 1 257 . 1 . 1 58 58 LEU CA C 13 55.541 0.000 . 1 . . . . . 59 L CA . 53616 1 258 . 1 . 1 58 58 LEU CB C 13 42.665 0.000 . 1 . . . . . 59 L CB . 53616 1 259 . 1 . 1 58 58 LEU N N 15 122.991 0.037 . 1 . . . . . 59 L N . 53616 1 260 . 1 . 1 59 59 TYR C C 13 177.481 0.000 . 1 . . . . . 60 Y C . 53616 1 261 . 1 . 1 59 59 TYR CA C 13 57.776 0.020 . 1 . . . . . 60 Y CA . 53616 1 262 . 1 . 1 59 59 TYR CB C 13 38.978 0.009 . 1 . . . . . 60 Y CB . 53616 1 263 . 1 . 1 60 60 ASP H H 1 8.213 0.008 . 1 . . . . . 61 D H . 53616 1 264 . 1 . 1 60 60 ASP C C 13 175.637 0.000 . 1 . . . . . 61 D C . 53616 1 265 . 1 . 1 60 60 ASP CA C 13 54.614 0.062 . 1 . . . . . 61 D CA . 53616 1 266 . 1 . 1 60 60 ASP CB C 13 41.657 0.035 . 1 . . . . . 61 D CB . 53616 1 267 . 1 . 1 60 60 ASP N N 15 119.898 0.036 . 1 . . . . . 61 D N . 53616 1 268 . 1 . 1 61 61 ILE H H 1 7.802 0.003 . 1 . . . . . 62 I H . 53616 1 269 . 1 . 1 61 61 ILE N N 15 121.406 0.080 . 1 . . . . . 62 I N . 53616 1 270 . 1 . 1 70 70 PHE CA C 13 56.401 0.000 . 1 . . . . . 71 F CA . 53616 1 271 . 1 . 1 71 71 LEU H H 1 7.658 0.002 . 1 . . . . . 72 L H . 53616 1 272 . 1 . 1 71 71 LEU C C 13 174.027 0.000 . 1 . . . . . 72 L C . 53616 1 273 . 1 . 1 71 71 LEU CA C 13 57.821 0.095 . 1 . . . . . 72 L CA . 53616 1 274 . 1 . 1 71 71 LEU CB C 13 43.454 0.036 . 1 . . . . . 72 L CB . 53616 1 275 . 1 . 1 71 71 LEU N N 15 116.401 0.060 . 1 . . . . . 72 L N . 53616 1 276 . 1 . 1 72 72 ARG H H 1 8.679 0.005 . 1 . . . . . 73 R H . 53616 1 277 . 1 . 1 72 72 ARG C C 13 178.915 0.048 . 1 . . . . . 73 R C . 53616 1 278 . 1 . 1 72 72 ARG CA C 13 60.319 0.038 . 1 . . . . . 73 R CA . 53616 1 279 . 1 . 1 72 72 ARG CB C 13 30.438 0.000 . 1 . . . . . 73 R CB . 53616 1 280 . 1 . 1 72 72 ARG N N 15 119.453 0.093 . 1 . . . . . 73 R N . 53616 1 281 . 1 . 1 73 73 LYS H H 1 8.265 0.003 . 1 . . . . . 74 K H . 53616 1 282 . 1 . 1 73 73 LYS C C 13 179.184 0.038 . 1 . . . . . 74 K C . 53616 1 283 . 1 . 1 73 73 LYS CA C 13 59.241 0.053 . 1 . . . . . 74 K CA . 53616 1 284 . 1 . 1 73 73 LYS CB C 13 32.315 0.049 . 1 . . . . . 74 K CB . 53616 1 285 . 1 . 1 73 73 LYS N N 15 117.832 0.023 . 1 . . . . . 74 K N . 53616 1 286 . 1 . 1 74 74 LYS H H 1 7.599 0.001 . 1 . . . . . 75 K H . 53616 1 287 . 1 . 1 74 74 LYS C C 13 177.477 0.022 . 1 . . . . . 75 K C . 53616 1 288 . 1 . 1 74 74 LYS CA C 13 56.455 0.020 . 1 . . . . . 75 K CA . 53616 1 289 . 1 . 1 74 74 LYS CB C 13 33.149 0.014 . 1 . . . . . 75 K CB . 53616 1 290 . 1 . 1 74 74 LYS N N 15 114.578 0.029 . 1 . . . . . 75 K N . 53616 1 291 . 1 . 1 75 75 LEU H H 1 7.907 0.003 . 1 . . . . . 76 L H . 53616 1 292 . 1 . 1 75 75 LEU C C 13 177.727 0.046 . 1 . . . . . 76 L C . 53616 1 293 . 1 . 1 75 75 LEU CA C 13 55.845 0.041 . 1 . . . . . 76 L CA . 53616 1 294 . 1 . 1 75 75 LEU CB C 13 45.547 0.047 . 1 . . . . . 76 L CB . 53616 1 295 . 1 . 1 75 75 LEU N N 15 110.294 0.033 . 1 . . . . . 76 L N . 53616 1 296 . 1 . 1 76 76 ILE H H 1 7.609 0.002 . 1 . . . . . 77 I H . 53616 1 297 . 1 . 1 76 76 ILE C C 13 178.151 0.046 . 1 . . . . . 77 I C . 53616 1 298 . 1 . 1 76 76 ILE CA C 13 63.977 0.031 . 1 . . . . . 77 I CA . 53616 1 299 . 1 . 1 76 76 ILE CB C 13 35.010 0.053 . 1 . . . . . 77 I CB . 53616 1 300 . 1 . 1 76 76 ILE N N 15 116.585 0.037 . 1 . . . . . 77 I N . 53616 1 301 . 1 . 1 77 77 GLY H H 1 8.863 0.008 . 1 . . . . . 78 G H . 53616 1 302 . 1 . 1 77 77 GLY C C 13 173.950 0.000 . 1 . . . . . 78 G C . 53616 1 303 . 1 . 1 77 77 GLY CA C 13 45.353 0.010 . 1 . . . . . 78 G CA . 53616 1 304 . 1 . 1 77 77 GLY N N 15 113.920 0.038 . 1 . . . . . 78 G N . 53616 1 305 . 1 . 1 78 78 LYS H H 1 8.307 0.008 . 1 . . . . . 79 K H . 53616 1 306 . 1 . 1 78 78 LYS C C 13 175.950 0.000 . 1 . . . . . 79 K C . 53616 1 307 . 1 . 1 78 78 LYS CA C 13 54.401 0.010 . 1 . . . . . 79 K CA . 53616 1 308 . 1 . 1 78 78 LYS CB C 13 34.016 0.026 . 1 . . . . . 79 K CB . 53616 1 309 . 1 . 1 78 78 LYS N N 15 119.992 0.057 . 1 . . . . . 79 K N . 53616 1 310 . 1 . 1 79 79 LYS H H 1 8.240 0.005 . 1 . . . . . 80 K H . 53616 1 311 . 1 . 1 79 79 LYS C C 13 176.422 0.084 . 1 . . . . . 80 K C . 53616 1 312 . 1 . 1 79 79 LYS CA C 13 55.905 0.041 . 1 . . . . . 80 K CA . 53616 1 313 . 1 . 1 79 79 LYS CB C 13 32.864 0.064 . 1 . . . . . 80 K CB . 53616 1 314 . 1 . 1 79 79 LYS N N 15 119.874 0.030 . 1 . . . . . 80 K N . 53616 1 315 . 1 . 1 80 80 VAL H H 1 9.037 0.003 . 1 . . . . . 81 V H . 53616 1 316 . 1 . 1 80 80 VAL C C 13 173.787 0.054 . 1 . . . . . 81 V C . 53616 1 317 . 1 . 1 80 80 VAL CA C 13 58.314 0.024 . 1 . . . . . 81 V CA . 53616 1 318 . 1 . 1 80 80 VAL CB C 13 34.707 0.009 . 1 . . . . . 81 V CB . 53616 1 319 . 1 . 1 80 80 VAL N N 15 115.449 0.036 . 1 . . . . . 81 V N . 53616 1 320 . 1 . 1 81 81 ASN H H 1 8.540 0.007 . 1 . . . . . 82 N H . 53616 1 321 . 1 . 1 81 81 ASN C C 13 174.113 0.031 . 1 . . . . . 82 N C . 53616 1 322 . 1 . 1 81 81 ASN CA C 13 53.005 0.048 . 1 . . . . . 82 N CA . 53616 1 323 . 1 . 1 81 81 ASN CB C 13 39.815 0.012 . 1 . . . . . 82 N CB . 53616 1 324 . 1 . 1 81 81 ASN N N 15 118.652 0.074 . 1 . . . . . 82 N N . 53616 1 325 . 1 . 1 82 82 VAL H H 1 9.061 0.002 . 1 . . . . . 83 V H . 53616 1 326 . 1 . 1 82 82 VAL C C 13 174.218 0.014 . 1 . . . . . 83 V C . 53616 1 327 . 1 . 1 82 82 VAL CA C 13 61.679 0.052 . 1 . . . . . 83 V CA . 53616 1 328 . 1 . 1 82 82 VAL CB C 13 32.106 0.023 . 1 . . . . . 83 V CB . 53616 1 329 . 1 . 1 82 82 VAL N N 15 126.175 0.037 . 1 . . . . . 83 V N . 53616 1 330 . 1 . 1 83 83 THR H H 1 8.667 0.005 . 1 . . . . . 84 T H . 53616 1 331 . 1 . 1 83 83 THR C C 13 174.024 0.016 . 1 . . . . . 84 T C . 53616 1 332 . 1 . 1 83 83 THR CA C 13 61.057 0.059 . 1 . . . . . 84 T CA . 53616 1 333 . 1 . 1 83 83 THR CB C 13 70.651 0.068 . 1 . . . . . 84 T CB . 53616 1 334 . 1 . 1 83 83 THR N N 15 122.468 0.052 . 1 . . . . . 84 T N . 53616 1 335 . 1 . 1 84 84 VAL H H 1 9.287 0.002 . 1 . . . . . 85 V H . 53616 1 336 . 1 . 1 84 84 VAL C C 13 174.531 0.006 . 1 . . . . . 85 V C . 53616 1 337 . 1 . 1 84 84 VAL CA C 13 65.555 0.049 . 1 . . . . . 85 V CA . 53616 1 338 . 1 . 1 84 84 VAL CB C 13 31.954 0.000 . 1 . . . . . 85 V CB . 53616 1 339 . 1 . 1 84 84 VAL N N 15 127.736 0.042 . 1 . . . . . 85 V N . 53616 1 340 . 1 . 1 85 85 ASP H H 1 9.214 0.004 . 1 . . . . . 86 D H . 53616 1 341 . 1 . 1 85 85 ASP C C 13 175.773 0.027 . 1 . . . . . 86 D C . 53616 1 342 . 1 . 1 85 85 ASP CA C 13 56.412 0.032 . 1 . . . . . 86 D CA . 53616 1 343 . 1 . 1 85 85 ASP CB C 13 43.555 0.102 . 1 . . . . . 86 D CB . 53616 1 344 . 1 . 1 85 85 ASP N N 15 130.013 0.082 . 1 . . . . . 86 D N . 53616 1 345 . 1 . 1 86 86 TYR H H 1 7.811 0.003 . 1 . . . . . 87 Y H . 53616 1 346 . 1 . 1 86 86 TYR C C 13 171.870 0.004 . 1 . . . . . 87 Y C . 53616 1 347 . 1 . 1 86 86 TYR CA C 13 57.446 0.055 . 1 . . . . . 87 Y CA . 53616 1 348 . 1 . 1 86 86 TYR CB C 13 38.532 0.053 . 1 . . . . . 87 Y CB . 53616 1 349 . 1 . 1 86 86 TYR N N 15 113.208 0.026 . 1 . . . . . 87 Y N . 53616 1 350 . 1 . 1 87 87 ILE H H 1 8.671 0.006 . 1 . . . . . 88 I H . 53616 1 351 . 1 . 1 87 87 ILE C C 13 176.765 0.040 . 1 . . . . . 88 I C . 53616 1 352 . 1 . 1 87 87 ILE CA C 13 58.964 0.055 . 1 . . . . . 88 I CA . 53616 1 353 . 1 . 1 87 87 ILE CB C 13 39.691 0.061 . 1 . . . . . 88 I CB . 53616 1 354 . 1 . 1 87 87 ILE N N 15 119.990 0.072 . 1 . . . . . 88 I N . 53616 1 355 . 1 . 1 88 88 ARG H H 1 9.339 0.006 . 1 . . . . . 89 R H . 53616 1 356 . 1 . 1 88 88 ARG C C 13 173.515 0.000 . 1 . . . . . 89 R C . 53616 1 357 . 1 . 1 88 88 ARG CA C 13 52.837 0.000 . 1 . . . . . 89 R CA . 53616 1 358 . 1 . 1 88 88 ARG CB C 13 31.841 0.000 . 1 . . . . . 89 R CB . 53616 1 359 . 1 . 1 88 88 ARG N N 15 131.132 0.042 . 1 . . . . . 89 R N . 53616 1 360 . 1 . 1 89 89 PRO C C 13 176.428 0.002 . 1 . . . . . 90 P C . 53616 1 361 . 1 . 1 89 89 PRO CA C 13 62.618 0.010 . 1 . . . . . 90 P CA . 53616 1 362 . 1 . 1 89 89 PRO CB C 13 32.650 0.032 . 1 . . . . . 90 P CB . 53616 1 363 . 1 . 1 90 90 ALA H H 1 8.730 0.003 . 1 . . . . . 91 A H . 53616 1 364 . 1 . 1 90 90 ALA C C 13 177.510 0.053 . 1 . . . . . 91 A C . 53616 1 365 . 1 . 1 90 90 ALA CA C 13 52.628 0.056 . 1 . . . . . 91 A CA . 53616 1 366 . 1 . 1 90 90 ALA CB C 13 19.573 0.055 . 1 . . . . . 91 A CB . 53616 1 367 . 1 . 1 90 90 ALA N N 15 123.248 0.016 . 1 . . . . . 91 A N . 53616 1 368 . 1 . 1 91 91 SER H H 1 8.914 0.002 . 1 . . . . . 92 S H . 53616 1 369 . 1 . 1 91 91 SER C C 13 172.322 0.000 . 1 . . . . . 92 S C . 53616 1 370 . 1 . 1 91 91 SER CA C 13 55.084 0.000 . 1 . . . . . 92 S CA . 53616 1 371 . 1 . 1 91 91 SER CB C 13 64.880 0.000 . 1 . . . . . 92 S CB . 53616 1 372 . 1 . 1 91 91 SER N N 15 115.510 0.021 . 1 . . . . . 92 S N . 53616 1 373 . 1 . 1 92 92 PRO C C 13 176.968 0.000 . 1 . . . . . 93 P C . 53616 1 374 . 1 . 1 92 92 PRO CA C 13 61.943 0.001 . 1 . . . . . 93 P CA . 53616 1 375 . 1 . 1 92 92 PRO CB C 13 32.566 0.035 . 1 . . . . . 93 P CB . 53616 1 376 . 1 . 1 93 93 ALA H H 1 8.743 0.003 . 1 . . . . . 94 A H . 53616 1 377 . 1 . 1 93 93 ALA C C 13 178.586 0.032 . 1 . . . . . 94 A C . 53616 1 378 . 1 . 1 93 93 ALA CA C 13 52.754 0.011 . 1 . . . . . 94 A CA . 53616 1 379 . 1 . 1 93 93 ALA CB C 13 19.745 0.012 . 1 . . . . . 94 A CB . 53616 1 380 . 1 . 1 93 93 ALA N N 15 123.629 0.034 . 1 . . . . . 94 A N . 53616 1 381 . 1 . 1 94 94 THR H H 1 8.996 0.003 . 1 . . . . . 95 T H . 53616 1 382 . 1 . 1 94 94 THR C C 13 174.570 0.020 . 1 . . . . . 95 T C . 53616 1 383 . 1 . 1 94 94 THR CA C 13 59.620 0.079 . 1 . . . . . 95 T CA . 53616 1 384 . 1 . 1 94 94 THR CB C 13 71.076 0.020 . 1 . . . . . 95 T CB . 53616 1 385 . 1 . 1 94 94 THR N N 15 113.716 0.020 . 1 . . . . . 95 T N . 53616 1 386 . 1 . 1 95 95 GLU H H 1 8.843 0.001 . 1 . . . . . 96 E H . 53616 1 387 . 1 . 1 95 95 GLU C C 13 177.723 0.023 . 1 . . . . . 96 E C . 53616 1 388 . 1 . 1 95 95 GLU CA C 13 59.426 0.061 . 1 . . . . . 96 E CA . 53616 1 389 . 1 . 1 95 95 GLU CB C 13 29.596 0.016 . 1 . . . . . 96 E CB . 53616 1 390 . 1 . 1 95 95 GLU N N 15 118.268 0.022 . 1 . . . . . 96 E N . 53616 1 391 . 1 . 1 96 96 THR H H 1 7.990 0.003 . 1 . . . . . 97 T H . 53616 1 392 . 1 . 1 96 96 THR C C 13 174.288 0.044 . 1 . . . . . 97 T C . 53616 1 393 . 1 . 1 96 96 THR CA C 13 61.717 0.026 . 1 . . . . . 97 T CA . 53616 1 394 . 1 . 1 96 96 THR CB C 13 70.481 0.032 . 1 . . . . . 97 T CB . 53616 1 395 . 1 . 1 96 96 THR N N 15 105.711 0.022 . 1 . . . . . 97 T N . 53616 1 396 . 1 . 1 97 97 VAL H H 1 7.569 0.002 . 1 . . . . . 98 V H . 53616 1 397 . 1 . 1 97 97 VAL C C 13 172.986 0.000 . 1 . . . . . 98 V C . 53616 1 398 . 1 . 1 97 97 VAL CA C 13 59.239 0.000 . 1 . . . . . 98 V CA . 53616 1 399 . 1 . 1 97 97 VAL CB C 13 34.465 0.000 . 1 . . . . . 98 V CB . 53616 1 400 . 1 . 1 97 97 VAL N N 15 123.433 0.029 . 1 . . . . . 98 V N . 53616 1 401 . 1 . 1 98 98 PRO C C 13 175.147 0.046 . 1 . . . . . 99 P C . 53616 1 402 . 1 . 1 98 98 PRO CA C 13 61.958 0.005 . 1 . . . . . 99 P CA . 53616 1 403 . 1 . 1 98 98 PRO CB C 13 32.410 0.022 . 1 . . . . . 99 P CB . 53616 1 404 . 1 . 1 99 99 ALA H H 1 8.219 0.003 . 1 . . . . . 100 A H . 53616 1 405 . 1 . 1 99 99 ALA C C 13 177.519 0.014 . 1 . . . . . 100 A C . 53616 1 406 . 1 . 1 99 99 ALA CA C 13 52.586 0.056 . 1 . . . . . 100 A CA . 53616 1 407 . 1 . 1 99 99 ALA CB C 13 19.428 0.017 . 1 . . . . . 100 A CB . 53616 1 408 . 1 . 1 99 99 ALA N N 15 119.851 0.020 . 1 . . . . . 100 A N . 53616 1 409 . 1 . 1 100 100 PHE H H 1 8.412 0.002 . 1 . . . . . 101 F H . 53616 1 410 . 1 . 1 100 100 PHE C C 13 176.398 0.037 . 1 . . . . . 101 F C . 53616 1 411 . 1 . 1 100 100 PHE CA C 13 56.601 0.049 . 1 . . . . . 101 F CA . 53616 1 412 . 1 . 1 100 100 PHE CB C 13 41.817 0.009 . 1 . . . . . 101 F CB . 53616 1 413 . 1 . 1 100 100 PHE N N 15 119.223 0.014 . 1 . . . . . 101 F N . 53616 1 414 . 1 . 1 101 101 SER H H 1 8.473 0.001 . 1 . . . . . 102 S H . 53616 1 415 . 1 . 1 101 101 SER C C 13 173.751 0.056 . 1 . . . . . 102 S C . 53616 1 416 . 1 . 1 101 101 SER CA C 13 57.865 0.027 . 1 . . . . . 102 S CA . 53616 1 417 . 1 . 1 101 101 SER CB C 13 64.326 0.008 . 1 . . . . . 102 S CB . 53616 1 418 . 1 . 1 101 101 SER N N 15 118.033 0.036 . 1 . . . . . 102 S N . 53616 1 419 . 1 . 1 102 102 GLU H H 1 8.829 0.002 . 1 . . . . . 103 E H . 53616 1 420 . 1 . 1 102 102 GLU C C 13 176.399 0.056 . 1 . . . . . 103 E C . 53616 1 421 . 1 . 1 102 102 GLU CA C 13 57.487 0.042 . 1 . . . . . 103 E CA . 53616 1 422 . 1 . 1 102 102 GLU CB C 13 30.742 0.025 . 1 . . . . . 103 E CB . 53616 1 423 . 1 . 1 102 102 GLU N N 15 122.821 0.021 . 1 . . . . . 103 E N . 53616 1 424 . 1 . 1 103 103 ARG H H 1 8.794 0.002 . 1 . . . . . 104 R H . 53616 1 425 . 1 . 1 103 103 ARG C C 13 174.755 0.014 . 1 . . . . . 104 R C . 53616 1 426 . 1 . 1 103 103 ARG CA C 13 55.125 0.019 . 1 . . . . . 104 R CA . 53616 1 427 . 1 . 1 103 103 ARG CB C 13 34.209 0.028 . 1 . . . . . 104 R CB . 53616 1 428 . 1 . 1 103 103 ARG N N 15 125.226 0.033 . 1 . . . . . 104 R N . 53616 1 429 . 1 . 1 104 104 THR H H 1 9.708 0.006 . 1 . . . . . 105 T H . 53616 1 430 . 1 . 1 104 104 THR C C 13 173.115 0.054 . 1 . . . . . 105 T C . 53616 1 431 . 1 . 1 104 104 THR CA C 13 63.729 0.055 . 1 . . . . . 105 T CA . 53616 1 432 . 1 . 1 104 104 THR CB C 13 68.952 0.019 . 1 . . . . . 105 T CB . 53616 1 433 . 1 . 1 104 104 THR N N 15 124.336 0.052 . 1 . . . . . 105 T N . 53616 1 434 . 1 . 1 105 105 CYS H H 1 8.554 0.002 . 1 . . . . . 106 C H . 53616 1 435 . 1 . 1 105 105 CYS C C 13 174.731 0.033 . 1 . . . . . 106 C C . 53616 1 436 . 1 . 1 105 105 CYS CA C 13 57.586 0.064 . 1 . . . . . 106 C CA . 53616 1 437 . 1 . 1 105 105 CYS CB C 13 27.886 0.027 . 1 . . . . . 106 C CB . 53616 1 438 . 1 . 1 105 105 CYS N N 15 125.962 0.027 . 1 . . . . . 106 C N . 53616 1 439 . 1 . 1 106 106 ALA H H 1 9.683 0.004 . 1 . . . . . 107 A H . 53616 1 440 . 1 . 1 106 106 ALA C C 13 176.864 0.083 . 1 . . . . . 107 A C . 53616 1 441 . 1 . 1 106 106 ALA CA C 13 51.363 0.040 . 1 . . . . . 107 A CA . 53616 1 442 . 1 . 1 106 106 ALA CB C 13 26.737 0.046 . 1 . . . . . 107 A CB . 53616 1 443 . 1 . 1 106 106 ALA N N 15 127.580 0.045 . 1 . . . . . 107 A N . 53616 1 444 . 1 . 1 107 107 THR H H 1 9.077 0.002 . 1 . . . . . 108 T H . 53616 1 445 . 1 . 1 107 107 THR C C 13 173.100 0.000 . 1 . . . . . 108 T C . 53616 1 446 . 1 . 1 107 107 THR CA C 13 63.801 0.069 . 1 . . . . . 108 T CA . 53616 1 447 . 1 . 1 107 107 THR CB C 13 70.343 0.038 . 1 . . . . . 108 T CB . 53616 1 448 . 1 . 1 107 107 THR N N 15 119.387 0.056 . 1 . . . . . 108 T N . 53616 1 449 . 1 . 1 108 108 VAL H H 1 9.609 0.005 . 1 . . . . . 109 V H . 53616 1 450 . 1 . 1 108 108 VAL C C 13 174.440 0.088 . 1 . . . . . 109 V C . 53616 1 451 . 1 . 1 108 108 VAL CA C 13 61.112 0.032 . 1 . . . . . 109 V CA . 53616 1 452 . 1 . 1 108 108 VAL CB C 13 33.510 0.009 . 1 . . . . . 109 V CB . 53616 1 453 . 1 . 1 108 108 VAL N N 15 132.259 0.067 . 1 . . . . . 109 V N . 53616 1 454 . 1 . 1 109 109 THR H H 1 8.996 0.002 . 1 . . . . . 110 T H . 53616 1 455 . 1 . 1 109 109 THR C C 13 173.434 0.027 . 1 . . . . . 110 T C . 53616 1 456 . 1 . 1 109 109 THR CA C 13 58.500 0.071 . 1 . . . . . 110 T CA . 53616 1 457 . 1 . 1 109 109 THR CB C 13 71.522 0.013 . 1 . . . . . 110 T CB . 53616 1 458 . 1 . 1 109 109 THR N N 15 118.314 0.026 . 1 . . . . . 110 T N . 53616 1 459 . 1 . 1 110 110 ILE H H 1 8.798 0.003 . 1 . . . . . 111 I H . 53616 1 460 . 1 . 1 110 110 ILE C C 13 176.437 0.038 . 1 . . . . . 111 I C . 53616 1 461 . 1 . 1 110 110 ILE CA C 13 57.910 0.042 . 1 . . . . . 111 I CA . 53616 1 462 . 1 . 1 110 110 ILE CB C 13 40.477 0.000 . 1 . . . . . 111 I CB . 53616 1 463 . 1 . 1 110 110 ILE N N 15 119.516 0.036 . 1 . . . . . 111 I N . 53616 1 464 . 1 . 1 111 111 GLY H H 1 9.322 0.005 . 1 . . . . . 112 G H . 53616 1 465 . 1 . 1 111 111 GLY C C 13 175.140 0.050 . 1 . . . . . 112 G C . 53616 1 466 . 1 . 1 111 111 GLY CA C 13 47.343 0.010 . 1 . . . . . 112 G CA . 53616 1 467 . 1 . 1 111 111 GLY N N 15 120.858 0.061 . 1 . . . . . 112 G N . 53616 1 468 . 1 . 1 112 112 GLY H H 1 8.582 0.002 . 1 . . . . . 113 G H . 53616 1 469 . 1 . 1 112 112 GLY C C 13 173.714 0.010 . 1 . . . . . 113 G C . 53616 1 470 . 1 . 1 112 112 GLY CA C 13 44.847 0.038 . 1 . . . . . 113 G CA . 53616 1 471 . 1 . 1 112 112 GLY N N 15 105.194 0.027 . 1 . . . . . 113 G N . 53616 1 472 . 1 . 1 113 113 ILE H H 1 7.851 0.002 . 1 . . . . . 114 I H . 53616 1 473 . 1 . 1 113 113 ILE C C 13 175.159 0.024 . 1 . . . . . 114 I C . 53616 1 474 . 1 . 1 113 113 ILE CA C 13 59.442 0.074 . 1 . . . . . 114 I CA . 53616 1 475 . 1 . 1 113 113 ILE CB C 13 38.992 0.045 . 1 . . . . . 114 I CB . 53616 1 476 . 1 . 1 113 113 ILE N N 15 121.176 0.032 . 1 . . . . . 114 I N . 53616 1 477 . 1 . 1 114 114 ASN H H 1 8.924 0.003 . 1 . . . . . 115 N H . 53616 1 478 . 1 . 1 114 114 ASN C C 13 177.113 0.050 . 1 . . . . . 115 N C . 53616 1 479 . 1 . 1 114 114 ASN CA C 13 52.088 0.052 . 1 . . . . . 115 N CA . 53616 1 480 . 1 . 1 114 114 ASN CB C 13 37.351 0.017 . 1 . . . . . 115 N CB . 53616 1 481 . 1 . 1 114 114 ASN N N 15 124.876 0.019 . 1 . . . . . 115 N N . 53616 1 482 . 1 . 1 115 115 ILE H H 1 8.857 0.006 . 1 . . . . . 116 I H . 53616 1 483 . 1 . 1 115 115 ILE C C 13 175.669 0.000 . 1 . . . . . 116 I C . 53616 1 484 . 1 . 1 115 115 ILE CA C 13 61.093 0.070 . 1 . . . . . 116 I CA . 53616 1 485 . 1 . 1 115 115 ILE CB C 13 38.807 0.107 . 1 . . . . . 116 I CB . 53616 1 486 . 1 . 1 115 115 ILE N N 15 129.162 0.052 . 1 . . . . . 116 I N . 53616 1 487 . 1 . 1 116 116 ALA H H 1 7.744 0.001 . 1 . . . . . 117 A H . 53616 1 488 . 1 . 1 116 116 ALA C C 13 178.259 0.059 . 1 . . . . . 117 A C . 53616 1 489 . 1 . 1 116 116 ALA CA C 13 55.021 0.020 . 1 . . . . . 117 A CA . 53616 1 490 . 1 . 1 116 116 ALA CB C 13 19.913 0.021 . 1 . . . . . 117 A CB . 53616 1 491 . 1 . 1 116 116 ALA N N 15 121.824 0.063 . 1 . . . . . 117 A N . 53616 1 492 . 1 . 1 117 117 GLU H H 1 6.819 0.002 . 1 . . . . . 118 E H . 53616 1 493 . 1 . 1 117 117 GLU C C 13 178.007 0.095 . 1 . . . . . 118 E C . 53616 1 494 . 1 . 1 117 117 GLU CA C 13 59.490 0.025 . 1 . . . . . 118 E CA . 53616 1 495 . 1 . 1 117 117 GLU CB C 13 29.636 0.000 . 1 . . . . . 118 E CB . 53616 1 496 . 1 . 1 117 117 GLU N N 15 119.160 0.032 . 1 . . . . . 118 E N . 53616 1 497 . 1 . 1 118 118 ALA H H 1 7.949 0.001 . 1 . . . . . 119 A H . 53616 1 498 . 1 . 1 118 118 ALA C C 13 179.885 0.070 . 1 . . . . . 119 A C . 53616 1 499 . 1 . 1 118 118 ALA CA C 13 55.249 0.052 . 1 . . . . . 119 A CA . 53616 1 500 . 1 . 1 118 118 ALA CB C 13 18.038 0.021 . 1 . . . . . 119 A CB . 53616 1 501 . 1 . 1 118 118 ALA N N 15 122.527 0.026 . 1 . . . . . 119 A N . 53616 1 502 . 1 . 1 119 119 LEU H H 1 8.044 0.004 . 1 . . . . . 120 L H . 53616 1 503 . 1 . 1 119 119 LEU C C 13 179.189 0.000 . 1 . . . . . 120 L C . 53616 1 504 . 1 . 1 119 119 LEU CA C 13 58.356 0.022 . 1 . . . . . 120 L CA . 53616 1 505 . 1 . 1 119 119 LEU CB C 13 44.302 0.016 . 1 . . . . . 120 L CB . 53616 1 506 . 1 . 1 119 119 LEU N N 15 118.006 0.038 . 1 . . . . . 120 L N . 53616 1 507 . 1 . 1 120 120 VAL H H 1 8.098 0.003 . 1 . . . . . 121 V H . 53616 1 508 . 1 . 1 120 120 VAL C C 13 180.885 0.047 . 1 . . . . . 121 V C . 53616 1 509 . 1 . 1 120 120 VAL CA C 13 65.963 0.026 . 1 . . . . . 121 V CA . 53616 1 510 . 1 . 1 120 120 VAL CB C 13 31.894 0.046 . 1 . . . . . 121 V CB . 53616 1 511 . 1 . 1 120 120 VAL N N 15 118.281 0.052 . 1 . . . . . 121 V N . 53616 1 512 . 1 . 1 121 121 SER H H 1 8.866 0.009 . 1 . . . . . 122 S H . 53616 1 513 . 1 . 1 121 121 SER C C 13 174.626 0.066 . 1 . . . . . 122 S C . 53616 1 514 . 1 . 1 121 121 SER CA C 13 62.023 0.056 . 1 . . . . . 122 S CA . 53616 1 515 . 1 . 1 121 121 SER CB C 13 63.026 0.050 . 1 . . . . . 122 S CB . 53616 1 516 . 1 . 1 121 121 SER N N 15 118.421 0.092 . 1 . . . . . 122 S N . 53616 1 517 . 1 . 1 122 122 LYS H H 1 6.999 0.002 . 1 . . . . . 123 K H . 53616 1 518 . 1 . 1 122 122 LYS C C 13 176.301 0.028 . 1 . . . . . 123 K C . 53616 1 519 . 1 . 1 122 122 LYS CA C 13 55.987 0.087 . 1 . . . . . 123 K CA . 53616 1 520 . 1 . 1 122 122 LYS CB C 13 33.155 0.034 . 1 . . . . . 123 K CB . 53616 1 521 . 1 . 1 122 122 LYS N N 15 117.993 0.041 . 1 . . . . . 123 K N . 53616 1 522 . 1 . 1 123 123 GLY H H 1 8.256 0.006 . 1 . . . . . 124 G H . 53616 1 523 . 1 . 1 123 123 GLY C C 13 173.497 0.000 . 1 . . . . . 124 G C . 53616 1 524 . 1 . 1 123 123 GLY CA C 13 46.060 0.010 . 1 . . . . . 124 G CA . 53616 1 525 . 1 . 1 123 123 GLY N N 15 107.569 0.062 . 1 . . . . . 124 G N . 53616 1 526 . 1 . 1 124 124 LEU H H 1 7.632 0.004 . 1 . . . . . 125 L H . 53616 1 527 . 1 . 1 124 124 LEU C C 13 172.530 0.000 . 1 . . . . . 125 L C . 53616 1 528 . 1 . 1 124 124 LEU CA C 13 53.517 0.015 . 1 . . . . . 125 L CA . 53616 1 529 . 1 . 1 124 124 LEU N N 15 115.385 0.024 . 1 . . . . . 125 L N . 53616 1 530 . 1 . 1 125 125 ALA H H 1 7.288 0.001 . 1 . . . . . 126 A H . 53616 1 531 . 1 . 1 125 125 ALA C C 13 175.604 0.040 . 1 . . . . . 126 A C . 53616 1 532 . 1 . 1 125 125 ALA CA C 13 51.208 0.053 . 1 . . . . . 126 A CA . 53616 1 533 . 1 . 1 125 125 ALA CB C 13 23.301 0.015 . 1 . . . . . 126 A CB . 53616 1 534 . 1 . 1 125 125 ALA N N 15 112.343 0.053 . 1 . . . . . 126 A N . 53616 1 535 . 1 . 1 126 126 THR H H 1 8.480 0.007 . 1 . . . . . 127 T H . 53616 1 536 . 1 . 1 126 126 THR C C 13 172.762 0.086 . 1 . . . . . 127 T C . 53616 1 537 . 1 . 1 126 126 THR CA C 13 60.240 0.024 . 1 . . . . . 127 T CA . 53616 1 538 . 1 . 1 126 126 THR CB C 13 71.574 0.047 . 1 . . . . . 127 T CB . 53616 1 539 . 1 . 1 126 126 THR N N 15 110.433 0.048 . 1 . . . . . 127 T N . 53616 1 540 . 1 . 1 127 127 VAL H H 1 8.800 0.006 . 1 . . . . . 128 V H . 53616 1 541 . 1 . 1 127 127 VAL C C 13 177.488 0.041 . 1 . . . . . 128 V C . 53616 1 542 . 1 . 1 127 127 VAL CA C 13 62.250 0.070 . 1 . . . . . 128 V CA . 53616 1 543 . 1 . 1 127 127 VAL CB C 13 32.939 0.000 . 1 . . . . . 128 V CB . 53616 1 544 . 1 . 1 127 127 VAL N N 15 121.054 0.027 . 1 . . . . . 128 V N . 53616 1 545 . 1 . 1 128 128 ILE H H 1 8.379 0.003 . 1 . . . . . 129 I H . 53616 1 546 . 1 . 1 128 128 ILE C C 13 174.983 0.069 . 1 . . . . . 129 I C . 53616 1 547 . 1 . 1 128 128 ILE CA C 13 62.923 0.020 . 1 . . . . . 129 I CA . 53616 1 548 . 1 . 1 128 128 ILE CB C 13 39.204 0.064 . 1 . . . . . 129 I CB . 53616 1 549 . 1 . 1 128 128 ILE N N 15 130.809 0.035 . 1 . . . . . 129 I N . 53616 1 550 . 1 . 1 129 129 ARG H H 1 8.432 0.003 . 1 . . . . . 130 R H . 53616 1 551 . 1 . 1 129 129 ARG C C 13 175.555 0.000 . 1 . . . . . 130 R C . 53616 1 552 . 1 . 1 129 129 ARG CA C 13 54.799 0.092 . 1 . . . . . 130 R CA . 53616 1 553 . 1 . 1 129 129 ARG CB C 13 30.755 0.086 . 1 . . . . . 130 R CB . 53616 1 554 . 1 . 1 129 129 ARG N N 15 127.098 0.034 . 1 . . . . . 130 R N . 53616 1 555 . 1 . 1 130 130 TYR H H 1 8.293 0.007 . 1 . . . . . 131 Y H . 53616 1 556 . 1 . 1 130 130 TYR C C 13 176.351 0.027 . 1 . . . . . 131 Y C . 53616 1 557 . 1 . 1 130 130 TYR CA C 13 57.680 0.013 . 1 . . . . . 131 Y CA . 53616 1 558 . 1 . 1 130 130 TYR CB C 13 41.583 0.025 . 1 . . . . . 131 Y CB . 53616 1 559 . 1 . 1 130 130 TYR N N 15 121.252 0.022 . 1 . . . . . 131 Y N . 53616 1 560 . 1 . 1 131 131 ARG H H 1 9.027 0.002 . 1 . . . . . 132 R H . 53616 1 561 . 1 . 1 131 131 ARG CA C 13 56.712 0.000 . 1 . . . . . 132 R CA . 53616 1 562 . 1 . 1 131 131 ARG CB C 13 31.477 0.000 . 1 . . . . . 132 R CB . 53616 1 563 . 1 . 1 131 131 ARG N N 15 122.702 0.043 . 1 . . . . . 132 R N . 53616 1 564 . 1 . 1 137 137 ARG C C 13 174.522 0.000 . 1 . . . . . 138 R C . 53616 1 565 . 1 . 1 138 138 SER H H 1 8.298 0.003 . 1 . . . . . 139 S H . 53616 1 566 . 1 . 1 138 138 SER C C 13 176.241 0.026 . 1 . . . . . 139 S C . 53616 1 567 . 1 . 1 138 138 SER CA C 13 57.562 0.060 . 1 . . . . . 139 S CA . 53616 1 568 . 1 . 1 138 138 SER CB C 13 64.492 0.074 . 1 . . . . . 139 S CB . 53616 1 569 . 1 . 1 138 138 SER N N 15 111.215 0.087 . 1 . . . . . 139 S N . 53616 1 570 . 1 . 1 139 139 SER H H 1 7.931 0.009 . 1 . . . . . 140 S H . 53616 1 571 . 1 . 1 139 139 SER C C 13 174.513 0.000 . 1 . . . . . 140 S C . 53616 1 572 . 1 . 1 139 139 SER CA C 13 60.437 0.015 . 1 . . . . . 140 S CA . 53616 1 573 . 1 . 1 139 139 SER CB C 13 62.593 0.035 . 1 . . . . . 140 S CB . 53616 1 574 . 1 . 1 139 139 SER N N 15 123.470 0.066 . 1 . . . . . 140 S N . 53616 1 575 . 1 . 1 140 140 HIS H H 1 8.963 0.004 . 1 . . . . . 141 H H . 53616 1 576 . 1 . 1 140 140 HIS C C 13 174.640 0.040 . 1 . . . . . 141 H C . 53616 1 577 . 1 . 1 140 140 HIS CA C 13 54.607 0.097 . 1 . . . . . 141 H CA . 53616 1 578 . 1 . 1 140 140 HIS CB C 13 28.279 0.066 . 1 . . . . . 141 H CB . 53616 1 579 . 1 . 1 140 140 HIS N N 15 121.428 0.044 . 1 . . . . . 141 H N . 53616 1 580 . 1 . 1 141 141 TYR H H 1 7.226 0.002 . 1 . . . . . 142 Y H . 53616 1 581 . 1 . 1 141 141 TYR C C 13 176.028 0.021 . 1 . . . . . 142 Y C . 53616 1 582 . 1 . 1 141 141 TYR CA C 13 63.842 0.046 . 1 . . . . . 142 Y CA . 53616 1 583 . 1 . 1 141 141 TYR CB C 13 39.055 0.026 . 1 . . . . . 142 Y CB . 53616 1 584 . 1 . 1 141 141 TYR N N 15 121.205 0.042 . 1 . . . . . 142 Y N . 53616 1 585 . 1 . 1 142 142 ASP H H 1 8.769 0.002 . 1 . . . . . 143 D H . 53616 1 586 . 1 . 1 142 142 ASP C C 13 179.806 0.013 . 1 . . . . . 143 D C . 53616 1 587 . 1 . 1 142 142 ASP CA C 13 58.250 0.041 . 1 . . . . . 143 D CA . 53616 1 588 . 1 . 1 142 142 ASP CB C 13 39.740 0.033 . 1 . . . . . 143 D CB . 53616 1 589 . 1 . 1 142 142 ASP N N 15 116.927 0.036 . 1 . . . . . 143 D N . 53616 1 590 . 1 . 1 143 143 GLU H H 1 8.136 0.003 . 1 . . . . . 144 E H . 53616 1 591 . 1 . 1 143 143 GLU C C 13 180.329 0.009 . 1 . . . . . 144 E C . 53616 1 592 . 1 . 1 143 143 GLU CA C 13 59.476 0.028 . 1 . . . . . 144 E CA . 53616 1 593 . 1 . 1 143 143 GLU CB C 13 29.419 0.051 . 1 . . . . . 144 E CB . 53616 1 594 . 1 . 1 143 143 GLU N N 15 121.154 0.022 . 1 . . . . . 144 E N . 53616 1 595 . 1 . 1 144 144 LEU H H 1 8.055 0.003 . 1 . . . . . 145 L H . 53616 1 596 . 1 . 1 144 144 LEU C C 13 178.581 0.000 . 1 . . . . . 145 L C . 53616 1 597 . 1 . 1 144 144 LEU CA C 13 58.300 0.000 . 1 . . . . . 145 L CA . 53616 1 598 . 1 . 1 144 144 LEU CB C 13 40.864 0.000 . 1 . . . . . 145 L CB . 53616 1 599 . 1 . 1 144 144 LEU N N 15 121.121 0.057 . 1 . . . . . 145 L N . 53616 1 600 . 1 . 1 145 145 LEU CA C 13 57.958 0.007 . 1 . . . . . 146 L CA . 53616 1 601 . 1 . 1 145 145 LEU CB C 13 41.900 0.000 . 1 . . . . . 146 L CB . 53616 1 602 . 1 . 1 146 146 ALA H H 1 7.896 0.001 . 1 . . . . . 147 A H . 53616 1 603 . 1 . 1 146 146 ALA C C 13 180.353 0.036 . 1 . . . . . 147 A C . 53616 1 604 . 1 . 1 146 146 ALA CA C 13 54.858 0.087 . 1 . . . . . 147 A CA . 53616 1 605 . 1 . 1 146 146 ALA CB C 13 17.831 0.025 . 1 . . . . . 147 A CB . 53616 1 606 . 1 . 1 146 146 ALA N N 15 122.049 0.019 . 1 . . . . . 147 A N . 53616 1 607 . 1 . 1 147 147 ALA H H 1 7.872 0.003 . 1 . . . . . 148 A H . 53616 1 608 . 1 . 1 147 147 ALA C C 13 179.048 0.025 . 1 . . . . . 148 A C . 53616 1 609 . 1 . 1 147 147 ALA CA C 13 54.820 0.073 . 1 . . . . . 148 A CA . 53616 1 610 . 1 . 1 147 147 ALA CB C 13 18.508 0.048 . 1 . . . . . 148 A CB . 53616 1 611 . 1 . 1 147 147 ALA N N 15 122.197 0.065 . 1 . . . . . 148 A N . 53616 1 612 . 1 . 1 148 148 GLU H H 1 8.202 0.001 . 1 . . . . . 149 E H . 53616 1 613 . 1 . 1 148 148 GLU C C 13 177.374 0.077 . 1 . . . . . 149 E C . 53616 1 614 . 1 . 1 148 148 GLU CA C 13 59.618 0.023 . 1 . . . . . 149 E CA . 53616 1 615 . 1 . 1 148 148 GLU CB C 13 30.462 0.044 . 1 . . . . . 149 E CB . 53616 1 616 . 1 . 1 148 148 GLU N N 15 122.327 0.025 . 1 . . . . . 149 E N . 53616 1 617 . 1 . 1 149 149 ALA H H 1 7.918 0.003 . 1 . . . . . 150 A H . 53616 1 618 . 1 . 1 149 149 ALA C C 13 181.204 0.020 . 1 . . . . . 150 A C . 53616 1 619 . 1 . 1 149 149 ALA CA C 13 55.313 0.061 . 1 . . . . . 150 A CA . 53616 1 620 . 1 . 1 149 149 ALA CB C 13 17.573 0.045 . 1 . . . . . 150 A CB . 53616 1 621 . 1 . 1 149 149 ALA N N 15 120.127 0.050 . 1 . . . . . 150 A N . 53616 1 622 . 1 . 1 150 150 ARG H H 1 7.671 0.003 . 1 . . . . . 151 R H . 53616 1 623 . 1 . 1 150 150 ARG C C 13 177.892 0.047 . 1 . . . . . 151 R C . 53616 1 624 . 1 . 1 150 150 ARG CA C 13 59.827 0.008 . 1 . . . . . 151 R CA . 53616 1 625 . 1 . 1 150 150 ARG CB C 13 30.370 0.023 . 1 . . . . . 151 R CB . 53616 1 626 . 1 . 1 150 150 ARG N N 15 118.753 0.037 . 1 . . . . . 151 R N . 53616 1 627 . 1 . 1 151 151 ALA H H 1 8.110 0.003 . 1 . . . . . 152 A H . 53616 1 628 . 1 . 1 151 151 ALA C C 13 179.831 0.028 . 1 . . . . . 152 A C . 53616 1 629 . 1 . 1 151 151 ALA CA C 13 55.756 0.026 . 1 . . . . . 152 A CA . 53616 1 630 . 1 . 1 151 151 ALA CB C 13 19.064 0.061 . 1 . . . . . 152 A CB . 53616 1 631 . 1 . 1 151 151 ALA N N 15 124.256 0.020 . 1 . . . . . 152 A N . 53616 1 632 . 1 . 1 152 152 ILE H H 1 8.199 0.003 . 1 . . . . . 153 I H . 53616 1 633 . 1 . 1 152 152 ILE C C 13 179.767 0.022 . 1 . . . . . 153 I C . 53616 1 634 . 1 . 1 152 152 ILE CA C 13 65.516 0.040 . 1 . . . . . 153 I CA . 53616 1 635 . 1 . 1 152 152 ILE CB C 13 38.450 0.000 . 1 . . . . . 153 I CB . 53616 1 636 . 1 . 1 152 152 ILE N N 15 118.200 0.051 . 1 . . . . . 153 I N . 53616 1 637 . 1 . 1 153 153 LYS H H 1 7.968 0.002 . 1 . . . . . 154 K H . 53616 1 638 . 1 . 1 153 153 LYS C C 13 178.284 0.069 . 1 . . . . . 154 K C . 53616 1 639 . 1 . 1 153 153 LYS CA C 13 59.213 0.021 . 1 . . . . . 154 K CA . 53616 1 640 . 1 . 1 153 153 LYS CB C 13 32.328 0.009 . 1 . . . . . 154 K CB . 53616 1 641 . 1 . 1 153 153 LYS N N 15 121.883 0.042 . 1 . . . . . 154 K N . 53616 1 642 . 1 . 1 154 154 ASN H H 1 8.091 0.003 . 1 . . . . . 155 N H . 53616 1 643 . 1 . 1 154 154 ASN C C 13 175.087 0.081 . 1 . . . . . 155 N C . 53616 1 644 . 1 . 1 154 154 ASN CA C 13 53.267 0.046 . 1 . . . . . 155 N CA . 53616 1 645 . 1 . 1 154 154 ASN CB C 13 39.497 0.088 . 1 . . . . . 155 N CB . 53616 1 646 . 1 . 1 154 154 ASN N N 15 113.437 0.048 . 1 . . . . . 155 N N . 53616 1 647 . 1 . 1 155 155 GLY H H 1 7.870 0.002 . 1 . . . . . 156 G H . 53616 1 648 . 1 . 1 155 155 GLY C C 13 174.302 0.046 . 1 . . . . . 156 G C . 53616 1 649 . 1 . 1 155 155 GLY CA C 13 47.391 0.016 . 1 . . . . . 156 G CA . 53616 1 650 . 1 . 1 155 155 GLY N N 15 111.354 0.032 . 1 . . . . . 156 G N . 53616 1 651 . 1 . 1 156 156 LYS H H 1 8.125 0.002 . 1 . . . . . 157 K H . 53616 1 652 . 1 . 1 156 156 LYS C C 13 178.154 0.051 . 1 . . . . . 157 K C . 53616 1 653 . 1 . 1 156 156 LYS CA C 13 54.506 0.068 . 1 . . . . . 157 K CA . 53616 1 654 . 1 . 1 156 156 LYS CB C 13 33.276 0.061 . 1 . . . . . 157 K CB . 53616 1 655 . 1 . 1 156 156 LYS N N 15 116.819 0.033 . 1 . . . . . 157 K N . 53616 1 656 . 1 . 1 157 157 GLY H H 1 8.680 0.003 . 1 . . . . . 158 G H . 53616 1 657 . 1 . 1 157 157 GLY C C 13 175.383 0.068 . 1 . . . . . 158 G C . 53616 1 658 . 1 . 1 157 157 GLY CA C 13 46.348 0.000 . 1 . . . . . 158 G CA . 53616 1 659 . 1 . 1 157 157 GLY N N 15 109.913 0.030 . 1 . . . . . 158 G N . 53616 1 660 . 1 . 1 158 158 LEU H H 1 9.152 0.002 . 1 . . . . . 159 L H . 53616 1 661 . 1 . 1 158 158 LEU C C 13 176.917 0.000 . 1 . . . . . 159 L C . 53616 1 662 . 1 . 1 158 158 LEU CA C 13 56.985 0.126 . 1 . . . . . 159 L CA . 53616 1 663 . 1 . 1 158 158 LEU CB C 13 41.955 0.000 . 1 . . . . . 159 L CB . 53616 1 664 . 1 . 1 158 158 LEU N N 15 127.673 0.065 . 1 . . . . . 159 L N . 53616 1 665 . 1 . 1 159 159 HIS H H 1 7.856 0.005 . 1 . . . . . 160 H H . 53616 1 666 . 1 . 1 159 159 HIS C C 13 175.194 0.042 . 1 . . . . . 160 H C . 53616 1 667 . 1 . 1 159 159 HIS CA C 13 55.052 0.029 . 1 . . . . . 160 H CA . 53616 1 668 . 1 . 1 159 159 HIS CB C 13 30.133 0.031 . 1 . . . . . 160 H CB . 53616 1 669 . 1 . 1 159 159 HIS N N 15 117.799 0.034 . 1 . . . . . 160 H N . 53616 1 670 . 1 . 1 160 160 SER H H 1 7.813 0.001 . 1 . . . . . 161 S H . 53616 1 671 . 1 . 1 160 160 SER C C 13 173.772 0.038 . 1 . . . . . 161 S C . 53616 1 672 . 1 . 1 160 160 SER CA C 13 59.411 0.074 . 1 . . . . . 161 S CA . 53616 1 673 . 1 . 1 160 160 SER CB C 13 64.414 0.022 . 1 . . . . . 161 S CB . 53616 1 674 . 1 . 1 160 160 SER N N 15 116.432 0.037 . 1 . . . . . 161 S N . 53616 1 675 . 1 . 1 161 161 LYS H H 1 8.008 0.001 . 1 . . . . . 162 K H . 53616 1 676 . 1 . 1 161 161 LYS C C 13 181.318 0.000 . 1 . . . . . 162 K C . 53616 1 677 . 1 . 1 161 161 LYS CA C 13 57.737 0.000 . 1 . . . . . 162 K CA . 53616 1 678 . 1 . 1 161 161 LYS CB C 13 33.890 0.000 . 1 . . . . . 162 K CB . 53616 1 679 . 1 . 1 161 161 LYS N N 15 128.468 0.017 . 1 . . . . . 162 K N . 53616 1 stop_ save_