data_27042 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27042 _Entry.Title ; FHA-Chk2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-05 _Entry.Accession_date 2017-03-05 _Entry.Last_release_date 2017-03-06 _Entry.Original_release_date 2017-03-06 _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 'FHA domain of Human Check point kinase 2' _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 Dambarudhar Hembram . S.S. . . 27042 2 Ranabir Das . . . . 27042 3 Hitendra Negi . . . . 27042 4 Divya Shet . . . . 27042 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27042 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 27042 '15N chemical shifts' 113 27042 '1H chemical shifts' 113 27042 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 . . 2021-07-22 . original BMRB . 27042 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27042 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32001251 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Viral SUMO-Targeted Ubiquitin Ligase ICP0 is Phosphorylated and Activated by Host Kinase Chk2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 432 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 1952 _Citation.Page_last 1977 _Citation.Year 2020 _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 'Dambarudhar Shiba Sankar' Hembram . . . . 27042 1 2 Hitendra Negi H. . . . 27042 1 3 Poulomi Biswas P. . . . 27042 1 4 Vasvi Tripathi V. . . . 27042 1 5 Lokesh Bhushan L. . . . 27042 1 6 Divya Shet D. . . . 27042 1 7 Vikas Kumar V. . . . 27042 1 8 Ranabir Das R. . . . 27042 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27042 _Assembly.ID 1 _Assembly.Name FHA-Chk2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FHA-Chk2 1 $FHA-Chk2 A . yes native no no . . . 27042 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FHA-Chk2 _Entity.Sf_category entity _Entity.Sf_framecode FHA-Chk2 _Entity.Entry_ID 27042 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FHA-Chk2 _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 ; MHHHHHHLVPRGSETVSTQE LYSIPEDQEPEDQEPEEPTP APWARLWALQDGFANLECVN DNYWFGRDKSCEYCFDEPLL KRTDKYRTYSKKHFRIFREV GPKNSYIAYIEDHSGNGTFV NTELVGKGKRRPLNNNSEIA LSLSRNKVFVFFDLTVDDQS VY ; _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 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment FHA-Chk2 _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 51 MET . 27042 1 2 52 HIS . 27042 1 3 53 HIS . 27042 1 4 54 HIS . 27042 1 5 55 HIS . 27042 1 6 56 HIS . 27042 1 7 57 HIS . 27042 1 8 58 LEU . 27042 1 9 59 VAL . 27042 1 10 60 PRO . 27042 1 11 61 ARG . 27042 1 12 62 GLY . 27042 1 13 63 SER . 27042 1 14 64 GLU . 27042 1 15 65 THR . 27042 1 16 66 VAL . 27042 1 17 67 SER . 27042 1 18 68 THR . 27042 1 19 69 GLN . 27042 1 20 70 GLU . 27042 1 21 71 LEU . 27042 1 22 72 TYR . 27042 1 23 73 SER . 27042 1 24 74 ILE . 27042 1 25 75 PRO . 27042 1 26 76 GLU . 27042 1 27 77 ASP . 27042 1 28 78 GLN . 27042 1 29 79 GLU . 27042 1 30 80 PRO . 27042 1 31 81 GLU . 27042 1 32 82 ASP . 27042 1 33 83 GLN . 27042 1 34 84 GLU . 27042 1 35 85 PRO . 27042 1 36 86 GLU . 27042 1 37 87 GLU . 27042 1 38 88 PRO . 27042 1 39 89 THR . 27042 1 40 90 PRO . 27042 1 41 91 ALA . 27042 1 42 92 PRO . 27042 1 43 93 TRP . 27042 1 44 94 ALA . 27042 1 45 95 ARG . 27042 1 46 96 LEU . 27042 1 47 97 TRP . 27042 1 48 98 ALA . 27042 1 49 99 LEU . 27042 1 50 100 GLN . 27042 1 51 101 ASP . 27042 1 52 102 GLY . 27042 1 53 103 PHE . 27042 1 54 104 ALA . 27042 1 55 105 ASN . 27042 1 56 106 LEU . 27042 1 57 107 GLU . 27042 1 58 108 CYS . 27042 1 59 109 VAL . 27042 1 60 110 ASN . 27042 1 61 111 ASP . 27042 1 62 112 ASN . 27042 1 63 113 TYR . 27042 1 64 114 TRP . 27042 1 65 115 PHE . 27042 1 66 116 GLY . 27042 1 67 117 ARG . 27042 1 68 118 ASP . 27042 1 69 119 LYS . 27042 1 70 120 SER . 27042 1 71 121 CYS . 27042 1 72 122 GLU . 27042 1 73 123 TYR . 27042 1 74 124 CYS . 27042 1 75 125 PHE . 27042 1 76 126 ASP . 27042 1 77 127 GLU . 27042 1 78 128 PRO . 27042 1 79 129 LEU . 27042 1 80 130 LEU . 27042 1 81 131 LYS . 27042 1 82 132 ARG . 27042 1 83 133 THR . 27042 1 84 134 ASP . 27042 1 85 135 LYS . 27042 1 86 136 TYR . 27042 1 87 137 ARG . 27042 1 88 138 THR . 27042 1 89 139 TYR . 27042 1 90 140 SER . 27042 1 91 141 LYS . 27042 1 92 142 LYS . 27042 1 93 143 HIS . 27042 1 94 144 PHE . 27042 1 95 145 ARG . 27042 1 96 146 ILE . 27042 1 97 147 PHE . 27042 1 98 148 ARG . 27042 1 99 149 GLU . 27042 1 100 150 VAL . 27042 1 101 151 GLY . 27042 1 102 152 PRO . 27042 1 103 153 LYS . 27042 1 104 154 ASN . 27042 1 105 155 SER . 27042 1 106 156 TYR . 27042 1 107 157 ILE . 27042 1 108 158 ALA . 27042 1 109 159 TYR . 27042 1 110 160 ILE . 27042 1 111 161 GLU . 27042 1 112 162 ASP . 27042 1 113 163 HIS . 27042 1 114 164 SER . 27042 1 115 165 GLY . 27042 1 116 166 ASN . 27042 1 117 167 GLY . 27042 1 118 168 THR . 27042 1 119 169 PHE . 27042 1 120 170 VAL . 27042 1 121 171 ASN . 27042 1 122 172 THR . 27042 1 123 173 GLU . 27042 1 124 174 LEU . 27042 1 125 175 VAL . 27042 1 126 176 GLY . 27042 1 127 177 LYS . 27042 1 128 178 GLY . 27042 1 129 179 LYS . 27042 1 130 180 ARG . 27042 1 131 181 ARG . 27042 1 132 182 PRO . 27042 1 133 183 LEU . 27042 1 134 184 ASN . 27042 1 135 185 ASN . 27042 1 136 186 ASN . 27042 1 137 187 SER . 27042 1 138 188 GLU . 27042 1 139 189 ILE . 27042 1 140 190 ALA . 27042 1 141 191 LEU . 27042 1 142 192 SER . 27042 1 143 193 LEU . 27042 1 144 194 SER . 27042 1 145 195 ARG . 27042 1 146 196 ASN . 27042 1 147 197 LYS . 27042 1 148 198 VAL . 27042 1 149 199 PHE . 27042 1 150 200 VAL . 27042 1 151 201 PHE . 27042 1 152 202 PHE . 27042 1 153 203 ASP . 27042 1 154 204 LEU . 27042 1 155 205 THR . 27042 1 156 206 VAL . 27042 1 157 207 ASP . 27042 1 158 208 ASP . 27042 1 159 209 GLN . 27042 1 160 210 SER . 27042 1 161 211 VAL . 27042 1 162 212 TYR . 27042 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 27042 1 . HIS 2 2 27042 1 . HIS 3 3 27042 1 . HIS 4 4 27042 1 . HIS 5 5 27042 1 . HIS 6 6 27042 1 . HIS 7 7 27042 1 . LEU 8 8 27042 1 . VAL 9 9 27042 1 . PRO 10 10 27042 1 . ARG 11 11 27042 1 . GLY 12 12 27042 1 . SER 13 13 27042 1 . GLU 14 14 27042 1 . THR 15 15 27042 1 . VAL 16 16 27042 1 . SER 17 17 27042 1 . THR 18 18 27042 1 . GLN 19 19 27042 1 . GLU 20 20 27042 1 . LEU 21 21 27042 1 . TYR 22 22 27042 1 . SER 23 23 27042 1 . ILE 24 24 27042 1 . PRO 25 25 27042 1 . GLU 26 26 27042 1 . ASP 27 27 27042 1 . GLN 28 28 27042 1 . GLU 29 29 27042 1 . PRO 30 30 27042 1 . GLU 31 31 27042 1 . ASP 32 32 27042 1 . GLN 33 33 27042 1 . GLU 34 34 27042 1 . PRO 35 35 27042 1 . GLU 36 36 27042 1 . GLU 37 37 27042 1 . PRO 38 38 27042 1 . THR 39 39 27042 1 . PRO 40 40 27042 1 . ALA 41 41 27042 1 . PRO 42 42 27042 1 . TRP 43 43 27042 1 . ALA 44 44 27042 1 . ARG 45 45 27042 1 . LEU 46 46 27042 1 . TRP 47 47 27042 1 . ALA 48 48 27042 1 . LEU 49 49 27042 1 . GLN 50 50 27042 1 . ASP 51 51 27042 1 . GLY 52 52 27042 1 . PHE 53 53 27042 1 . ALA 54 54 27042 1 . ASN 55 55 27042 1 . LEU 56 56 27042 1 . GLU 57 57 27042 1 . CYS 58 58 27042 1 . VAL 59 59 27042 1 . ASN 60 60 27042 1 . ASP 61 61 27042 1 . ASN 62 62 27042 1 . TYR 63 63 27042 1 . TRP 64 64 27042 1 . PHE 65 65 27042 1 . GLY 66 66 27042 1 . ARG 67 67 27042 1 . ASP 68 68 27042 1 . LYS 69 69 27042 1 . SER 70 70 27042 1 . CYS 71 71 27042 1 . GLU 72 72 27042 1 . TYR 73 73 27042 1 . CYS 74 74 27042 1 . PHE 75 75 27042 1 . ASP 76 76 27042 1 . GLU 77 77 27042 1 . PRO 78 78 27042 1 . LEU 79 79 27042 1 . LEU 80 80 27042 1 . LYS 81 81 27042 1 . ARG 82 82 27042 1 . THR 83 83 27042 1 . ASP 84 84 27042 1 . LYS 85 85 27042 1 . TYR 86 86 27042 1 . ARG 87 87 27042 1 . THR 88 88 27042 1 . TYR 89 89 27042 1 . SER 90 90 27042 1 . LYS 91 91 27042 1 . LYS 92 92 27042 1 . HIS 93 93 27042 1 . PHE 94 94 27042 1 . ARG 95 95 27042 1 . ILE 96 96 27042 1 . PHE 97 97 27042 1 . ARG 98 98 27042 1 . GLU 99 99 27042 1 . VAL 100 100 27042 1 . GLY 101 101 27042 1 . PRO 102 102 27042 1 . LYS 103 103 27042 1 . ASN 104 104 27042 1 . SER 105 105 27042 1 . TYR 106 106 27042 1 . ILE 107 107 27042 1 . ALA 108 108 27042 1 . TYR 109 109 27042 1 . ILE 110 110 27042 1 . GLU 111 111 27042 1 . ASP 112 112 27042 1 . HIS 113 113 27042 1 . SER 114 114 27042 1 . GLY 115 115 27042 1 . ASN 116 116 27042 1 . GLY 117 117 27042 1 . THR 118 118 27042 1 . PHE 119 119 27042 1 . VAL 120 120 27042 1 . ASN 121 121 27042 1 . THR 122 122 27042 1 . GLU 123 123 27042 1 . LEU 124 124 27042 1 . VAL 125 125 27042 1 . GLY 126 126 27042 1 . LYS 127 127 27042 1 . GLY 128 128 27042 1 . LYS 129 129 27042 1 . ARG 130 130 27042 1 . ARG 131 131 27042 1 . PRO 132 132 27042 1 . LEU 133 133 27042 1 . ASN 134 134 27042 1 . ASN 135 135 27042 1 . ASN 136 136 27042 1 . SER 137 137 27042 1 . GLU 138 138 27042 1 . ILE 139 139 27042 1 . ALA 140 140 27042 1 . LEU 141 141 27042 1 . SER 142 142 27042 1 . LEU 143 143 27042 1 . SER 144 144 27042 1 . ARG 145 145 27042 1 . ASN 146 146 27042 1 . LYS 147 147 27042 1 . VAL 148 148 27042 1 . PHE 149 149 27042 1 . VAL 150 150 27042 1 . PHE 151 151 27042 1 . PHE 152 152 27042 1 . ASP 153 153 27042 1 . LEU 154 154 27042 1 . THR 155 155 27042 1 . VAL 156 156 27042 1 . ASP 157 157 27042 1 . ASP 158 158 27042 1 . GLN 159 159 27042 1 . SER 160 160 27042 1 . VAL 161 161 27042 1 . TYR 162 162 27042 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27042 _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 $FHA-Chk2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27042 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27042 _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 $FHA-Chk2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET28b . . . 27042 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27042 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 FHA-Chk2 '[U-100% 13C; U-100% 15N]' . . 1 $FHA-Chk2 . . 200 . . uM . . . . 27042 1 2 Phosphate 'natural abundance' . . . . . . 50 . . mM . . . . 27042 1 3 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 27042 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27042 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 27042 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 300 . mM 27042 1 pH 7.4 . pH 27042 1 pressure 1 . atm 27042 1 temperature 293 . K 27042 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27042 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27042 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27042 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27042 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance III HD with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27042 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'Bruker Avance III HD with cryoprobe' . . 27042 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27042 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27042 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27042 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27042 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27042 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27042 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water carbon . . . . ppm 0 internal indirect 1 . . . . . 27042 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 27042 1 N 15 water nitrogen . . . . ppm 0 internal indirect 1 . . . . . 27042 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27042 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 27042 1 2 '3D HNCA' . . . 27042 1 3 '3D HN(CO)CA' . . . 27042 1 4 '3D HNCO' . . . 27042 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 $SPARKY . . 27042 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 42 42 PRO C C 13 177.051 0.20 . 1 . . . . A 92 PRO C . 27042 1 2 . 1 . 1 42 42 PRO CA C 13 62.400 0.200 . 1 . . . . A 92 PRO CA . 27042 1 3 . 1 . 1 43 43 TRP H H 1 8.607 0.02 . 1 . . . . A 93 TRP H . 27042 1 4 . 1 . 1 43 43 TRP C C 13 176.321 0.20 . 1 . . . . A 93 TRP C . 27042 1 5 . 1 . 1 43 43 TRP CA C 13 55.800 0.200 . 1 . . . . A 93 TRP CA . 27042 1 6 . 1 . 1 43 43 TRP N N 15 121.318 0.20 . 1 . . . . A 93 TRP N . 27042 1 7 . 1 . 1 44 44 ALA H H 1 8.429 0.02 . 1 . . . . A 94 ALA H . 27042 1 8 . 1 . 1 44 44 ALA C C 13 175.943 0.20 . 1 . . . . A 94 ALA C . 27042 1 9 . 1 . 1 44 44 ALA CA C 13 53.500 0.200 . 1 . . . . A 94 ALA CA . 27042 1 10 . 1 . 1 44 44 ALA N N 15 121.530 0.20 . 1 . . . . A 94 ALA N . 27042 1 11 . 1 . 1 45 45 ARG H H 1 8.200 0.02 . 1 . . . . A 95 ARG H . 27042 1 12 . 1 . 1 45 45 ARG C C 13 175.713 0.20 . 1 . . . . A 95 ARG C . 27042 1 13 . 1 . 1 45 45 ARG CA C 13 54.600 0.200 . 1 . . . . A 95 ARG CA . 27042 1 14 . 1 . 1 45 45 ARG N N 15 120.224 0.20 . 1 . . . . A 95 ARG N . 27042 1 15 . 1 . 1 46 46 LEU H H 1 8.547 0.02 . 1 . . . . A 96 LEU H . 27042 1 16 . 1 . 1 46 46 LEU C C 13 175.727 0.20 . 1 . . . . A 96 LEU C . 27042 1 17 . 1 . 1 46 46 LEU CA C 13 53.800 0.200 . 1 . . . . A 96 LEU CA . 27042 1 18 . 1 . 1 46 46 LEU N N 15 124.261 0.20 . 1 . . . . A 96 LEU N . 27042 1 19 . 1 . 1 47 47 TRP H H 1 8.807 0.02 . 1 . . . . A 97 TRP H . 27042 1 20 . 1 . 1 47 47 TRP C C 13 178.461 0.20 . 1 . . . . A 97 TRP C . 27042 1 21 . 1 . 1 47 47 TRP N N 15 128.627 0.20 . 1 . . . . A 97 TRP N . 27042 1 22 . 1 . 1 48 48 ALA H H 1 8.227 0.02 . 1 . . . . A 98 ALA H . 27042 1 23 . 1 . 1 48 48 ALA C C 13 176.867 0.20 . 1 . . . . A 98 ALA C . 27042 1 24 . 1 . 1 48 48 ALA CA C 13 52.200 0.200 . 1 . . . . A 98 ALA CA . 27042 1 25 . 1 . 1 48 48 ALA N N 15 118.448 0.20 . 1 . . . . A 98 ALA N . 27042 1 26 . 1 . 1 49 49 LEU H H 1 8.148 0.02 . 1 . . . . A 99 LEU H . 27042 1 27 . 1 . 1 49 49 LEU C C 13 177.885 0.20 . 1 . . . . A 99 LEU C . 27042 1 28 . 1 . 1 49 49 LEU CA C 13 54.100 0.200 . 1 . . . . A 99 LEU CA . 27042 1 29 . 1 . 1 49 49 LEU N N 15 125.043 0.20 . 1 . . . . A 99 LEU N . 27042 1 30 . 1 . 1 50 50 GLN H H 1 8.876 0.02 . 1 . . . . A 100 GLN H . 27042 1 31 . 1 . 1 50 50 GLN C C 13 174.914 0.20 . 1 . . . . A 100 GLN C . 27042 1 32 . 1 . 1 50 50 GLN CA C 13 52.200 0.200 . 1 . . . . A 100 GLN CA . 27042 1 33 . 1 . 1 50 50 GLN N N 15 113.838 0.20 . 1 . . . . A 100 GLN N . 27042 1 34 . 1 . 1 51 51 ASP H H 1 8.045 0.02 . 1 . . . . A 101 ASP H . 27042 1 35 . 1 . 1 51 51 ASP C C 13 176.087 0.20 . 1 . . . . A 101 ASP C . 27042 1 36 . 1 . 1 51 51 ASP CA C 13 54.900 0.200 . 1 . . . . A 101 ASP CA . 27042 1 37 . 1 . 1 51 51 ASP N N 15 119.900 0.20 . 1 . . . . A 101 ASP N . 27042 1 38 . 1 . 1 52 52 GLY H H 1 8.681 0.02 . 1 . . . . A 102 GLY H . 27042 1 39 . 1 . 1 52 52 GLY C C 13 172.480 0.20 . 1 . . . . A 102 GLY C . 27042 1 40 . 1 . 1 52 52 GLY CA C 13 44.300 0.200 . 1 . . . . A 102 GLY CA . 27042 1 41 . 1 . 1 52 52 GLY N N 15 109.762 0.20 . 1 . . . . A 102 GLY N . 27042 1 42 . 1 . 1 53 53 PHE H H 1 7.349 0.02 . 1 . . . . A 103 PHE H . 27042 1 43 . 1 . 1 53 53 PHE C C 13 174.419 0.20 . 1 . . . . A 103 PHE C . 27042 1 44 . 1 . 1 53 53 PHE CA C 13 56.900 0.200 . 1 . . . . A 103 PHE CA . 27042 1 45 . 1 . 1 53 53 PHE N N 15 117.012 0.20 . 1 . . . . A 103 PHE N . 27042 1 46 . 1 . 1 54 54 ALA H H 1 8.367 0.02 . 1 . . . . A 104 ALA H . 27042 1 47 . 1 . 1 54 54 ALA C C 13 179.569 0.20 . 1 . . . . A 104 ALA C . 27042 1 48 . 1 . 1 54 54 ALA CA C 13 50.300 0.200 . 1 . . . . A 104 ALA CA . 27042 1 49 . 1 . 1 54 54 ALA N N 15 125.592 0.20 . 1 . . . . A 104 ALA N . 27042 1 50 . 1 . 1 55 55 ASN H H 1 8.713 0.02 . 1 . . . . A 105 ASN H . 27042 1 51 . 1 . 1 55 55 ASN C C 13 174.812 0.20 . 1 . . . . A 105 ASN C . 27042 1 52 . 1 . 1 55 55 ASN CA C 13 52.500 0.200 . 1 . . . . A 105 ASN CA . 27042 1 53 . 1 . 1 55 55 ASN N N 15 119.211 0.20 . 1 . . . . A 105 ASN N . 27042 1 54 . 1 . 1 56 56 LEU H H 1 8.647 0.02 . 1 . . . . A 106 LEU H . 27042 1 55 . 1 . 1 56 56 LEU C C 13 174.785 0.20 . 1 . . . . A 106 LEU C . 27042 1 56 . 1 . 1 56 56 LEU CA C 13 54.100 0.200 . 1 . . . . A 106 LEU CA . 27042 1 57 . 1 . 1 56 56 LEU N N 15 119.818 0.20 . 1 . . . . A 106 LEU N . 27042 1 58 . 1 . 1 57 57 GLU H H 1 8.676 0.02 . 1 . . . . A 107 GLU H . 27042 1 59 . 1 . 1 57 57 GLU C C 13 172.964 0.20 . 1 . . . . A 107 GLU C . 27042 1 60 . 1 . 1 57 57 GLU CA C 13 59.000 0.200 . 1 . . . . A 107 GLU CA . 27042 1 61 . 1 . 1 57 57 GLU N N 15 117.955 0.20 . 1 . . . . A 107 GLU N . 27042 1 62 . 1 . 1 58 58 CYS H H 1 8.432 0.02 . 1 . . . . A 108 CYS H . 27042 1 63 . 1 . 1 58 58 CYS C C 13 177.114 0.20 . 1 . . . . A 108 CYS C . 27042 1 64 . 1 . 1 58 58 CYS CA C 13 54.300 0.200 . 1 . . . . A 108 CYS CA . 27042 1 65 . 1 . 1 58 58 CYS N N 15 122.835 0.20 . 1 . . . . A 108 CYS N . 27042 1 66 . 1 . 1 59 59 VAL H H 1 8.114 0.02 . 1 . . . . A 109 VAL H . 27042 1 67 . 1 . 1 59 59 VAL C C 13 176.160 0.20 . 1 . . . . A 109 VAL C . 27042 1 68 . 1 . 1 59 59 VAL CA C 13 59.600 0.200 . 1 . . . . A 109 VAL CA . 27042 1 69 . 1 . 1 59 59 VAL N N 15 122.570 0.20 . 1 . . . . A 109 VAL N . 27042 1 70 . 1 . 1 60 60 ASN H H 1 8.764 0.02 . 1 . . . . A 110 ASN H . 27042 1 71 . 1 . 1 60 60 ASN C C 13 173.898 0.20 . 1 . . . . A 110 ASN C . 27042 1 72 . 1 . 1 60 60 ASN CA C 13 54.400 0.200 . 1 . . . . A 110 ASN CA . 27042 1 73 . 1 . 1 60 60 ASN N N 15 122.049 0.20 . 1 . . . . A 110 ASN N . 27042 1 74 . 1 . 1 61 61 ASP H H 1 8.388 0.02 . 1 . . . . A 111 ASP H . 27042 1 75 . 1 . 1 61 61 ASP C C 13 175.540 0.20 . 1 . . . . A 111 ASP C . 27042 1 76 . 1 . 1 61 61 ASP CA C 13 52.300 0.200 . 1 . . . . A 111 ASP CA . 27042 1 77 . 1 . 1 61 61 ASP N N 15 115.779 0.20 . 1 . . . . A 111 ASP N . 27042 1 78 . 1 . 1 62 62 ASN H H 1 8.908 0.02 . 1 . . . . A 112 ASN H . 27042 1 79 . 1 . 1 62 62 ASN C C 13 172.531 0.20 . 1 . . . . A 112 ASN C . 27042 1 80 . 1 . 1 62 62 ASN CA C 13 53.300 0.200 . 1 . . . . A 112 ASN CA . 27042 1 81 . 1 . 1 62 62 ASN N N 15 119.145 0.20 . 1 . . . . A 112 ASN N . 27042 1 82 . 1 . 1 63 63 TYR H H 1 9.243 0.02 . 1 . . . . A 113 TYR H . 27042 1 83 . 1 . 1 63 63 TYR C C 13 173.715 0.20 . 1 . . . . A 113 TYR C . 27042 1 84 . 1 . 1 63 63 TYR CA C 13 58.000 0.200 . 1 . . . . A 113 TYR CA . 27042 1 85 . 1 . 1 63 63 TYR N N 15 122.589 0.20 . 1 . . . . A 113 TYR N . 27042 1 86 . 1 . 1 64 64 TRP H H 1 9.075 0.02 . 1 . . . . A 114 TRP H . 27042 1 87 . 1 . 1 64 64 TRP C C 13 174.986 0.20 . 1 . . . . A 114 TRP C . 27042 1 88 . 1 . 1 64 64 TRP CA C 13 56.900 0.200 . 1 . . . . A 114 TRP CA . 27042 1 89 . 1 . 1 64 64 TRP N N 15 121.545 0.20 . 1 . . . . A 114 TRP N . 27042 1 90 . 1 . 1 65 65 PHE H H 1 8.968 0.02 . 1 . . . . A 115 PHE H . 27042 1 91 . 1 . 1 65 65 PHE N N 15 118.219 0.20 . 1 . . . . A 115 PHE N . 27042 1 92 . 1 . 1 67 67 ARG H H 1 8.958 0.02 . 1 . . . . A 117 ARG H . 27042 1 93 . 1 . 1 67 67 ARG C C 13 174.567 0.20 . 1 . . . . A 117 ARG C . 27042 1 94 . 1 . 1 67 67 ARG CA C 13 53.900 0.200 . 1 . . . . A 117 ARG CA . 27042 1 95 . 1 . 1 67 67 ARG N N 15 121.121 0.20 . 1 . . . . A 117 ARG N . 27042 1 96 . 1 . 1 68 68 ASP H H 1 8.593 0.02 . 1 . . . . A 118 ASP H . 27042 1 97 . 1 . 1 68 68 ASP C C 13 174.999 0.20 . 1 . . . . A 118 ASP C . 27042 1 98 . 1 . 1 68 68 ASP CA C 13 54.300 0.200 . 1 . . . . A 118 ASP CA . 27042 1 99 . 1 . 1 68 68 ASP N N 15 126.371 0.20 . 1 . . . . A 118 ASP N . 27042 1 100 . 1 . 1 69 69 LYS H H 1 8.275 0.02 . 1 . . . . A 119 LYS H . 27042 1 101 . 1 . 1 69 69 LYS C C 13 175.640 0.20 . 1 . . . . A 119 LYS C . 27042 1 102 . 1 . 1 69 69 LYS CA C 13 59.100 0.200 . 1 . . . . A 119 LYS CA . 27042 1 103 . 1 . 1 69 69 LYS N N 15 123.189 0.20 . 1 . . . . A 119 LYS N . 27042 1 104 . 1 . 1 70 70 SER H H 1 8.728 0.02 . 1 . . . . A 120 SER H . 27042 1 105 . 1 . 1 70 70 SER C C 13 171.421 0.20 . 1 . . . . A 120 SER C . 27042 1 106 . 1 . 1 70 70 SER CA C 13 56.000 0.200 . 1 . . . . A 120 SER CA . 27042 1 107 . 1 . 1 70 70 SER N N 15 110.066 0.20 . 1 . . . . A 120 SER N . 27042 1 108 . 1 . 1 71 71 CYS H H 1 9.113 0.02 . 1 . . . . A 121 CYS H . 27042 1 109 . 1 . 1 71 71 CYS C C 13 175.143 0.20 . 1 . . . . A 121 CYS C . 27042 1 110 . 1 . 1 71 71 CYS CA C 13 53.000 0.200 . 1 . . . . A 121 CYS CA . 27042 1 111 . 1 . 1 71 71 CYS N N 15 116.917 0.20 . 1 . . . . A 121 CYS N . 27042 1 112 . 1 . 1 72 72 GLU H H 1 9.127 0.02 . 1 . . . . A 122 GLU H . 27042 1 113 . 1 . 1 72 72 GLU CA C 13 59.600 0.200 . 1 . . . . A 122 GLU CA . 27042 1 114 . 1 . 1 72 72 GLU N N 15 122.048 0.20 . 1 . . . . A 122 GLU N . 27042 1 115 . 1 . 1 73 73 TYR C C 13 176.834 0.20 . 1 . . . . A 123 TYR C . 27042 1 116 . 1 . 1 73 73 TYR CA C 13 62.100 0.200 . 1 . . . . A 123 TYR CA . 27042 1 117 . 1 . 1 74 74 CYS H H 1 8.440 0.02 . 1 . . . . A 124 CYS H . 27042 1 118 . 1 . 1 74 74 CYS C C 13 172.798 0.20 . 1 . . . . A 124 CYS C . 27042 1 119 . 1 . 1 74 74 CYS CA C 13 59.200 0.200 . 1 . . . . A 124 CYS CA . 27042 1 120 . 1 . 1 74 74 CYS N N 15 118.030 0.20 . 1 . . . . A 124 CYS N . 27042 1 121 . 1 . 1 75 75 PHE H H 1 8.473 0.02 . 1 . . . . A 125 PHE H . 27042 1 122 . 1 . 1 75 75 PHE C C 13 176.397 0.20 . 1 . . . . A 125 PHE C . 27042 1 123 . 1 . 1 75 75 PHE CA C 13 56.200 0.200 . 1 . . . . A 125 PHE CA . 27042 1 124 . 1 . 1 75 75 PHE N N 15 127.554 0.20 . 1 . . . . A 125 PHE N . 27042 1 125 . 1 . 1 76 76 ASP H H 1 8.377 0.02 . 1 . . . . A 126 ASP H . 27042 1 126 . 1 . 1 76 76 ASP C C 13 177.139 0.20 . 1 . . . . A 126 ASP C . 27042 1 127 . 1 . 1 76 76 ASP CA C 13 53.500 0.200 . 1 . . . . A 126 ASP CA . 27042 1 128 . 1 . 1 76 76 ASP N N 15 120.600 0.20 . 1 . . . . A 126 ASP N . 27042 1 129 . 1 . 1 77 77 GLU H H 1 11.692 0.02 . 1 . . . . A 127 GLU H . 27042 1 130 . 1 . 1 77 77 GLU CA C 13 59.600 0.200 . 1 . . . . A 127 GLU CA . 27042 1 131 . 1 . 1 77 77 GLU N N 15 124.014 0.20 . 1 . . . . A 127 GLU N . 27042 1 132 . 1 . 1 78 78 PRO C C 13 176.808 0.20 . 1 . . . . A 128 PRO C . 27042 1 133 . 1 . 1 78 78 PRO CA C 13 62.200 0.200 . 1 . . . . A 128 PRO CA . 27042 1 134 . 1 . 1 79 79 LEU H H 1 8.535 0.02 . 1 . . . . A 129 LEU H . 27042 1 135 . 1 . 1 79 79 LEU C C 13 176.327 0.20 . 1 . . . . A 129 LEU C . 27042 1 136 . 1 . 1 79 79 LEU CA C 13 55.500 0.200 . 1 . . . . A 129 LEU CA . 27042 1 137 . 1 . 1 79 79 LEU N N 15 121.782 0.20 . 1 . . . . A 129 LEU N . 27042 1 138 . 1 . 1 80 80 LEU H H 1 8.511 0.02 . 1 . . . . A 130 LEU H . 27042 1 139 . 1 . 1 80 80 LEU C C 13 176.500 0.20 . 1 . . . . A 130 LEU C . 27042 1 140 . 1 . 1 80 80 LEU CA C 13 53.300 0.200 . 1 . . . . A 130 LEU CA . 27042 1 141 . 1 . 1 80 80 LEU N N 15 123.903 0.20 . 1 . . . . A 130 LEU N . 27042 1 142 . 1 . 1 81 81 LYS H H 1 7.150 0.02 . 1 . . . . A 131 LYS H . 27042 1 143 . 1 . 1 81 81 LYS C C 13 174.950 0.20 . 1 . . . . A 131 LYS C . 27042 1 144 . 1 . 1 81 81 LYS CA C 13 53.200 0.200 . 1 . . . . A 131 LYS CA . 27042 1 145 . 1 . 1 81 81 LYS N N 15 114.927 0.20 . 1 . . . . A 131 LYS N . 27042 1 146 . 1 . 1 82 82 ARG H H 1 8.676 0.02 . 1 . . . . A 132 ARG H . 27042 1 147 . 1 . 1 82 82 ARG C C 13 176.749 0.20 . 1 . . . . A 132 ARG C . 27042 1 148 . 1 . 1 82 82 ARG CA C 13 54.800 0.200 . 1 . . . . A 132 ARG CA . 27042 1 149 . 1 . 1 82 82 ARG N N 15 122.856 0.20 . 1 . . . . A 132 ARG N . 27042 1 150 . 1 . 1 83 83 THR H H 1 8.506 0.02 . 1 . . . . A 133 THR H . 27042 1 151 . 1 . 1 83 83 THR C C 13 174.462 0.20 . 1 . . . . A 133 THR C . 27042 1 152 . 1 . 1 83 83 THR CA C 13 61.200 0.200 . 1 . . . . A 133 THR CA . 27042 1 153 . 1 . 1 83 83 THR N N 15 110.235 0.20 . 1 . . . . A 133 THR N . 27042 1 154 . 1 . 1 84 84 ASP H H 1 8.211 0.02 . 1 . . . . A 134 ASP H . 27042 1 155 . 1 . 1 84 84 ASP C C 13 174.748 0.20 . 1 . . . . A 134 ASP C . 27042 1 156 . 1 . 1 84 84 ASP CA C 13 53.000 0.200 . 1 . . . . A 134 ASP CA . 27042 1 157 . 1 . 1 84 84 ASP N N 15 122.963 0.20 . 1 . . . . A 134 ASP N . 27042 1 158 . 1 . 1 85 85 LYS H H 1 8.969 0.02 . 1 . . . . A 135 LYS H . 27042 1 159 . 1 . 1 85 85 LYS C C 13 174.406 0.20 . 1 . . . . A 135 LYS C . 27042 1 160 . 1 . 1 85 85 LYS CA C 13 55.900 0.200 . 1 . . . . A 135 LYS CA . 27042 1 161 . 1 . 1 85 85 LYS N N 15 126.923 0.20 . 1 . . . . A 135 LYS N . 27042 1 162 . 1 . 1 86 86 TYR H H 1 8.467 0.02 . 1 . . . . A 136 TYR H . 27042 1 163 . 1 . 1 86 86 TYR C C 13 174.680 0.20 . 1 . . . . A 136 TYR C . 27042 1 164 . 1 . 1 86 86 TYR CA C 13 57.700 0.200 . 1 . . . . A 136 TYR CA . 27042 1 165 . 1 . 1 86 86 TYR N N 15 119.119 0.20 . 1 . . . . A 136 TYR N . 27042 1 166 . 1 . 1 87 87 ARG H H 1 8.625 0.02 . 1 . . . . A 137 ARG H . 27042 1 167 . 1 . 1 87 87 ARG C C 13 176.653 0.20 . 1 . . . . A 137 ARG C . 27042 1 168 . 1 . 1 87 87 ARG CA C 13 56.000 0.200 . 1 . . . . A 137 ARG CA . 27042 1 169 . 1 . 1 87 87 ARG N N 15 122.729 0.20 . 1 . . . . A 137 ARG N . 27042 1 170 . 1 . 1 88 88 THR H H 1 8.250 0.02 . 1 . . . . A 138 THR H . 27042 1 171 . 1 . 1 88 88 THR C C 13 174.620 0.20 . 1 . . . . A 138 THR C . 27042 1 172 . 1 . 1 88 88 THR CA C 13 61.300 0.200 . 1 . . . . A 138 THR CA . 27042 1 173 . 1 . 1 88 88 THR N N 15 115.697 0.20 . 1 . . . . A 138 THR N . 27042 1 174 . 1 . 1 89 89 TYR H H 1 8.345 0.02 . 1 . . . . A 139 TYR H . 27042 1 175 . 1 . 1 89 89 TYR C C 13 175.968 0.20 . 1 . . . . A 139 TYR C . 27042 1 176 . 1 . 1 89 89 TYR CA C 13 55.400 0.200 . 1 . . . . A 139 TYR CA . 27042 1 177 . 1 . 1 89 89 TYR N N 15 122.105 0.20 . 1 . . . . A 139 TYR N . 27042 1 178 . 1 . 1 90 90 SER H H 1 8.397 0.02 . 1 . . . . A 140 SER H . 27042 1 179 . 1 . 1 90 90 SER C C 13 176.260 0.20 . 1 . . . . A 140 SER C . 27042 1 180 . 1 . 1 90 90 SER CA C 13 55.800 0.200 . 1 . . . . A 140 SER CA . 27042 1 181 . 1 . 1 90 90 SER N N 15 122.147 0.20 . 1 . . . . A 140 SER N . 27042 1 182 . 1 . 1 91 91 LYS H H 1 8.175 0.02 . 1 . . . . A 141 LYS H . 27042 1 183 . 1 . 1 91 91 LYS C C 13 176.919 0.20 . 1 . . . . A 141 LYS C . 27042 1 184 . 1 . 1 91 91 LYS CA C 13 54.500 0.200 . 1 . . . . A 141 LYS CA . 27042 1 185 . 1 . 1 91 91 LYS N N 15 122.900 0.20 . 1 . . . . A 141 LYS N . 27042 1 186 . 1 . 1 92 92 LYS H H 1 8.126 0.02 . 1 . . . . A 142 LYS H . 27042 1 187 . 1 . 1 92 92 LYS C C 13 175.444 0.20 . 1 . . . . A 142 LYS C . 27042 1 188 . 1 . 1 92 92 LYS CA C 13 56.700 0.200 . 1 . . . . A 142 LYS CA . 27042 1 189 . 1 . 1 92 92 LYS N N 15 120.455 0.20 . 1 . . . . A 142 LYS N . 27042 1 190 . 1 . 1 93 93 HIS H H 1 8.066 0.02 . 1 . . . . A 143 HIS H . 27042 1 191 . 1 . 1 93 93 HIS C C 13 173.508 0.20 . 1 . . . . A 143 HIS C . 27042 1 192 . 1 . 1 93 93 HIS CA C 13 57.000 0.200 . 1 . . . . A 143 HIS CA . 27042 1 193 . 1 . 1 93 93 HIS N N 15 117.926 0.20 . 1 . . . . A 143 HIS N . 27042 1 194 . 1 . 1 94 94 PHE H H 1 8.222 0.02 . 1 . . . . A 144 PHE H . 27042 1 195 . 1 . 1 94 94 PHE C C 13 176.828 0.20 . 1 . . . . A 144 PHE C . 27042 1 196 . 1 . 1 94 94 PHE CA C 13 58.300 0.200 . 1 . . . . A 144 PHE CA . 27042 1 197 . 1 . 1 94 94 PHE N N 15 124.358 0.20 . 1 . . . . A 144 PHE N . 27042 1 198 . 1 . 1 95 95 ARG H H 1 9.471 0.02 . 1 . . . . A 145 ARG H . 27042 1 199 . 1 . 1 95 95 ARG C C 13 175.275 0.20 . 1 . . . . A 145 ARG C . 27042 1 200 . 1 . 1 95 95 ARG CA C 13 54.800 0.200 . 1 . . . . A 145 ARG CA . 27042 1 201 . 1 . 1 95 95 ARG N N 15 121.179 0.20 . 1 . . . . A 145 ARG N . 27042 1 202 . 1 . 1 96 96 ILE H H 1 9.019 0.02 . 1 . . . . A 146 ILE H . 27042 1 203 . 1 . 1 96 96 ILE C C 13 173.399 0.20 . 1 . . . . A 146 ILE C . 27042 1 204 . 1 . 1 96 96 ILE CA C 13 60.300 0.200 . 1 . . . . A 146 ILE CA . 27042 1 205 . 1 . 1 96 96 ILE N N 15 119.513 0.20 . 1 . . . . A 146 ILE N . 27042 1 206 . 1 . 1 97 97 PHE H H 1 8.797 0.02 . 1 . . . . A 147 PHE H . 27042 1 207 . 1 . 1 97 97 PHE C C 13 172.967 0.20 . 1 . . . . A 147 PHE C . 27042 1 208 . 1 . 1 97 97 PHE CA C 13 56.300 0.200 . 1 . . . . A 147 PHE CA . 27042 1 209 . 1 . 1 97 97 PHE N N 15 127.265 0.20 . 1 . . . . A 147 PHE N . 27042 1 210 . 1 . 1 98 98 ARG H H 1 8.657 0.02 . 1 . . . . A 148 ARG H . 27042 1 211 . 1 . 1 98 98 ARG C C 13 176.370 0.20 . 1 . . . . A 148 ARG C . 27042 1 212 . 1 . 1 98 98 ARG CA C 13 54.800 0.200 . 1 . . . . A 148 ARG CA . 27042 1 213 . 1 . 1 98 98 ARG N N 15 125.865 0.20 . 1 . . . . A 148 ARG N . 27042 1 214 . 1 . 1 99 99 GLU H H 1 8.976 0.02 . 1 . . . . A 149 GLU H . 27042 1 215 . 1 . 1 99 99 GLU C C 13 176.837 0.20 . 1 . . . . A 149 GLU C . 27042 1 216 . 1 . 1 99 99 GLU CA C 13 54.800 0.200 . 1 . . . . A 149 GLU CA . 27042 1 217 . 1 . 1 99 99 GLU N N 15 128.812 0.20 . 1 . . . . A 149 GLU N . 27042 1 218 . 1 . 1 100 100 VAL H H 1 8.733 0.02 . 1 . . . . A 150 VAL H . 27042 1 219 . 1 . 1 100 100 VAL C C 13 175.976 0.20 . 1 . . . . A 150 VAL C . 27042 1 220 . 1 . 1 100 100 VAL CA C 13 64.800 0.200 . 1 . . . . A 150 VAL CA . 27042 1 221 . 1 . 1 100 100 VAL N N 15 129.247 0.20 . 1 . . . . A 150 VAL N . 27042 1 222 . 1 . 1 101 101 GLY H H 1 7.787 0.02 . 1 . . . . A 151 GLY H . 27042 1 223 . 1 . 1 101 101 GLY N N 15 106.645 0.20 . 1 . . . . A 151 GLY N . 27042 1 224 . 1 . 1 102 102 PRO C C 13 176.119 0.20 . 1 . . . . A 152 PRO C . 27042 1 225 . 1 . 1 102 102 PRO CA C 13 62.200 0.200 . 1 . . . . A 152 PRO CA . 27042 1 226 . 1 . 1 103 103 LYS H H 1 8.519 0.02 . 1 . . . . A 153 LYS H . 27042 1 227 . 1 . 1 103 103 LYS C C 13 176.007 0.20 . 1 . . . . A 153 LYS C . 27042 1 228 . 1 . 1 103 103 LYS CA C 13 54.900 0.200 . 1 . . . . A 153 LYS CA . 27042 1 229 . 1 . 1 103 103 LYS N N 15 119.870 0.20 . 1 . . . . A 153 LYS N . 27042 1 230 . 1 . 1 104 104 ASN H H 1 8.307 0.02 . 1 . . . . A 154 ASN H . 27042 1 231 . 1 . 1 104 104 ASN C C 13 175.001 0.20 . 1 . . . . A 154 ASN C . 27042 1 232 . 1 . 1 104 104 ASN CA C 13 52.100 0.200 . 1 . . . . A 154 ASN CA . 27042 1 233 . 1 . 1 104 104 ASN N N 15 124.912 0.20 . 1 . . . . A 154 ASN N . 27042 1 234 . 1 . 1 105 105 SER H H 1 8.624 0.02 . 1 . . . . A 155 SER H . 27042 1 235 . 1 . 1 105 105 SER C C 13 174.017 0.20 . 1 . . . . A 155 SER C . 27042 1 236 . 1 . 1 105 105 SER CA C 13 56.100 0.200 . 1 . . . . A 155 SER CA . 27042 1 237 . 1 . 1 105 105 SER N N 15 116.967 0.20 . 1 . . . . A 155 SER N . 27042 1 238 . 1 . 1 106 106 TYR H H 1 8.748 0.02 . 1 . . . . A 156 TYR H . 27042 1 239 . 1 . 1 106 106 TYR C C 13 175.485 0.20 . 1 . . . . A 156 TYR C . 27042 1 240 . 1 . 1 106 106 TYR CA C 13 58.200 0.200 . 1 . . . . A 156 TYR CA . 27042 1 241 . 1 . 1 106 106 TYR N N 15 121.210 0.20 . 1 . . . . A 156 TYR N . 27042 1 242 . 1 . 1 107 107 ILE H H 1 8.726 0.02 . 1 . . . . A 157 ILE H . 27042 1 243 . 1 . 1 107 107 ILE C C 13 173.731 0.20 . 1 . . . . A 157 ILE C . 27042 1 244 . 1 . 1 107 107 ILE CA C 13 59.700 0.200 . 1 . . . . A 157 ILE CA . 27042 1 245 . 1 . 1 107 107 ILE N N 15 122.517 0.20 . 1 . . . . A 157 ILE N . 27042 1 246 . 1 . 1 108 108 ALA H H 1 8.267 0.02 . 1 . . . . A 158 ALA H . 27042 1 247 . 1 . 1 108 108 ALA C C 13 175.972 0.20 . 1 . . . . A 158 ALA C . 27042 1 248 . 1 . 1 108 108 ALA CA C 13 49.600 0.200 . 1 . . . . A 158 ALA CA . 27042 1 249 . 1 . 1 108 108 ALA N N 15 127.278 0.20 . 1 . . . . A 158 ALA N . 27042 1 250 . 1 . 1 109 109 TYR H H 1 9.039 0.02 . 1 . . . . A 159 TYR H . 27042 1 251 . 1 . 1 109 109 TYR C C 13 173.478 0.20 . 1 . . . . A 159 TYR C . 27042 1 252 . 1 . 1 109 109 TYR CA C 13 56.200 0.200 . 1 . . . . A 159 TYR CA . 27042 1 253 . 1 . 1 109 109 TYR N N 15 119.389 0.20 . 1 . . . . A 159 TYR N . 27042 1 254 . 1 . 1 110 110 ILE H H 1 8.612 0.02 . 1 . . . . A 160 ILE H . 27042 1 255 . 1 . 1 110 110 ILE C C 13 172.729 0.20 . 1 . . . . A 160 ILE C . 27042 1 256 . 1 . 1 110 110 ILE CA C 13 57.100 0.200 . 1 . . . . A 160 ILE CA . 27042 1 257 . 1 . 1 110 110 ILE N N 15 116.087 0.20 . 1 . . . . A 160 ILE N . 27042 1 258 . 1 . 1 111 111 GLU H H 1 9.077 0.02 . 1 . . . . A 161 GLU H . 27042 1 259 . 1 . 1 111 111 GLU C C 13 175.918 0.20 . 1 . . . . A 161 GLU C . 27042 1 260 . 1 . 1 111 111 GLU CA C 13 59.000 0.200 . 1 . . . . A 161 GLU CA . 27042 1 261 . 1 . 1 111 111 GLU N N 15 125.843 0.20 . 1 . . . . A 161 GLU N . 27042 1 262 . 1 . 1 112 112 ASP H H 1 8.309 0.02 . 1 . . . . A 162 ASP H . 27042 1 263 . 1 . 1 112 112 ASP C C 13 176.870 0.20 . 1 . . . . A 162 ASP C . 27042 1 264 . 1 . 1 112 112 ASP CA C 13 54.800 0.200 . 1 . . . . A 162 ASP CA . 27042 1 265 . 1 . 1 112 112 ASP N N 15 120.602 0.20 . 1 . . . . A 162 ASP N . 27042 1 266 . 1 . 1 113 113 HIS H H 1 7.576 0.02 . 1 . . . . A 163 HIS H . 27042 1 267 . 1 . 1 113 113 HIS C C 13 173.670 0.20 . 1 . . . . A 163 HIS C . 27042 1 268 . 1 . 1 113 113 HIS CA C 13 50.900 0.200 . 1 . . . . A 163 HIS CA . 27042 1 269 . 1 . 1 113 113 HIS N N 15 120.944 0.20 . 1 . . . . A 163 HIS N . 27042 1 270 . 1 . 1 114 114 SER H H 1 7.495 0.02 . 1 . . . . A 164 SER H . 27042 1 271 . 1 . 1 114 114 SER C C 13 176.094 0.20 . 1 . . . . A 164 SER C . 27042 1 272 . 1 . 1 114 114 SER CA C 13 56.800 0.200 . 1 . . . . A 164 SER CA . 27042 1 273 . 1 . 1 114 114 SER N N 15 120.946 0.20 . 1 . . . . A 164 SER N . 27042 1 274 . 1 . 1 115 115 GLY H H 1 7.731 0.02 . 1 . . . . A 165 GLY H . 27042 1 275 . 1 . 1 115 115 GLY N N 15 109.259 0.20 . 1 . . . . A 165 GLY N . 27042 1 276 . 1 . 1 116 116 ASN H H 1 6.914 0.02 . 1 . . . . A 166 ASN H . 27042 1 277 . 1 . 1 116 116 ASN C C 13 175.322 0.20 . 1 . . . . A 166 ASN C . 27042 1 278 . 1 . 1 116 116 ASN CA C 13 53.500 0.200 . 1 . . . . A 166 ASN CA . 27042 1 279 . 1 . 1 116 116 ASN N N 15 118.745 0.20 . 1 . . . . A 166 ASN N . 27042 1 280 . 1 . 1 117 117 GLY H H 1 7.884 0.02 . 1 . . . . A 167 GLY H . 27042 1 281 . 1 . 1 117 117 GLY C C 13 176.120 0.20 . 1 . . . . A 167 GLY C . 27042 1 282 . 1 . 1 117 117 GLY CA C 13 45.500 0.200 . 1 . . . . A 167 GLY CA . 27042 1 283 . 1 . 1 117 117 GLY N N 15 108.626 0.20 . 1 . . . . A 167 GLY N . 27042 1 284 . 1 . 1 118 118 THR H H 1 7.762 0.02 . 1 . . . . A 168 THR H . 27042 1 285 . 1 . 1 118 118 THR C C 13 176.484 0.20 . 1 . . . . A 168 THR C . 27042 1 286 . 1 . 1 118 118 THR CA C 13 60.300 0.200 . 1 . . . . A 168 THR CA . 27042 1 287 . 1 . 1 118 118 THR N N 15 125.256 0.20 . 1 . . . . A 168 THR N . 27042 1 288 . 1 . 1 119 119 PHE H H 1 7.965 0.02 . 1 . . . . A 169 PHE H . 27042 1 289 . 1 . 1 119 119 PHE C C 13 173.056 0.20 . 1 . . . . A 169 PHE C . 27042 1 290 . 1 . 1 119 119 PHE CA C 13 55.700 0.200 . 1 . . . . A 169 PHE CA . 27042 1 291 . 1 . 1 119 119 PHE N N 15 116.926 0.20 . 1 . . . . A 169 PHE N . 27042 1 292 . 1 . 1 120 120 VAL H H 1 9.622 0.02 . 1 . . . . A 170 VAL H . 27042 1 293 . 1 . 1 120 120 VAL C C 13 175.519 0.20 . 1 . . . . A 170 VAL C . 27042 1 294 . 1 . 1 120 120 VAL CA C 13 62.200 0.200 . 1 . . . . A 170 VAL CA . 27042 1 295 . 1 . 1 120 120 VAL N N 15 125.368 0.20 . 1 . . . . A 170 VAL N . 27042 1 296 . 1 . 1 121 121 ASN H H 1 8.399 0.02 . 1 . . . . A 171 ASN H . 27042 1 297 . 1 . 1 121 121 ASN CA C 13 54.800 0.200 . 1 . . . . A 171 ASN CA . 27042 1 298 . 1 . 1 121 121 ASN N N 15 125.215 0.20 . 1 . . . . A 171 ASN N . 27042 1 299 . 1 . 1 122 122 THR C C 13 172.370 0.20 . 1 . . . . A 172 THR C . 27042 1 300 . 1 . 1 123 123 GLU H H 1 8.219 0.02 . 1 . . . . A 173 GLU H . 27042 1 301 . 1 . 1 123 123 GLU C C 13 175.031 0.20 . 1 . . . . A 173 GLU C . 27042 1 302 . 1 . 1 123 123 GLU CA C 13 52.500 0.200 . 1 . . . . A 173 GLU CA . 27042 1 303 . 1 . 1 123 123 GLU N N 15 115.069 0.20 . 1 . . . . A 173 GLU N . 27042 1 304 . 1 . 1 124 124 LEU H H 1 8.835 0.02 . 1 . . . . A 174 LEU H . 27042 1 305 . 1 . 1 124 124 LEU C C 13 174.974 0.20 . 1 . . . . A 174 LEU C . 27042 1 306 . 1 . 1 124 124 LEU CA C 13 53.700 0.200 . 1 . . . . A 174 LEU CA . 27042 1 307 . 1 . 1 124 124 LEU N N 15 121.440 0.20 . 1 . . . . A 174 LEU N . 27042 1 308 . 1 . 1 125 125 VAL H H 1 8.737 0.02 . 1 . . . . A 175 VAL H . 27042 1 309 . 1 . 1 125 125 VAL C C 13 176.159 0.20 . 1 . . . . A 175 VAL C . 27042 1 310 . 1 . 1 125 125 VAL CA C 13 63.000 0.200 . 1 . . . . A 175 VAL CA . 27042 1 311 . 1 . 1 125 125 VAL N N 15 124.838 0.20 . 1 . . . . A 175 VAL N . 27042 1 312 . 1 . 1 126 126 GLY H H 1 8.398 0.02 . 1 . . . . A 176 GLY H . 27042 1 313 . 1 . 1 126 126 GLY CA C 13 45.500 0.200 . 1 . . . . A 176 GLY CA . 27042 1 314 . 1 . 1 126 126 GLY N N 15 116.312 0.20 . 1 . . . . A 176 GLY N . 27042 1 315 . 1 . 1 127 127 LYS H H 1 7.765 0.02 . 1 . . . . A 177 LYS H . 27042 1 316 . 1 . 1 127 127 LYS C C 13 178.227 0.20 . 1 . . . . A 177 LYS C . 27042 1 317 . 1 . 1 127 127 LYS CA C 13 58.400 0.200 . 1 . . . . A 177 LYS CA . 27042 1 318 . 1 . 1 127 127 LYS N N 15 124.998 0.20 . 1 . . . . A 177 LYS N . 27042 1 319 . 1 . 1 128 128 GLY H H 1 9.197 0.02 . 1 . . . . A 178 GLY H . 27042 1 320 . 1 . 1 128 128 GLY C C 13 173.837 0.20 . 1 . . . . A 178 GLY C . 27042 1 321 . 1 . 1 128 128 GLY CA C 13 44.500 0.200 . 1 . . . . A 178 GLY CA . 27042 1 322 . 1 . 1 128 128 GLY N N 15 115.502 0.20 . 1 . . . . A 178 GLY N . 27042 1 323 . 1 . 1 129 129 LYS H H 1 8.048 0.02 . 1 . . . . A 179 LYS H . 27042 1 324 . 1 . 1 129 129 LYS C C 13 176.991 0.20 . 1 . . . . A 179 LYS C . 27042 1 325 . 1 . 1 129 129 LYS N N 15 121.493 0.20 . 1 . . . . A 179 LYS N . 27042 1 326 . 1 . 1 130 130 ARG H H 1 9.616 0.02 . 1 . . . . A 180 ARG H . 27042 1 327 . 1 . 1 130 130 ARG CA C 13 53.700 0.200 . 1 . . . . A 180 ARG CA . 27042 1 328 . 1 . 1 130 130 ARG N N 15 108.978 0.20 . 1 . . . . A 180 ARG N . 27042 1 329 . 1 . 1 132 132 PRO C C 13 175.519 0.20 . 1 . . . . A 182 PRO C . 27042 1 330 . 1 . 1 132 132 PRO CA C 13 62.200 0.200 . 1 . . . . A 182 PRO CA . 27042 1 331 . 1 . 1 133 133 LEU H H 1 8.399 0.02 . 1 . . . . A 183 LEU H . 27042 1 332 . 1 . 1 133 133 LEU C C 13 176.136 0.20 . 1 . . . . A 183 LEU C . 27042 1 333 . 1 . 1 133 133 LEU CA C 13 55.200 0.200 . 1 . . . . A 183 LEU CA . 27042 1 334 . 1 . 1 133 133 LEU N N 15 125.215 0.20 . 1 . . . . A 183 LEU N . 27042 1 335 . 1 . 1 134 134 ASN H H 1 8.378 0.02 . 1 . . . . A 184 ASN H . 27042 1 336 . 1 . 1 134 134 ASN C C 13 173.130 0.20 . 1 . . . . A 184 ASN C . 27042 1 337 . 1 . 1 134 134 ASN CA C 13 54.100 0.200 . 1 . . . . A 184 ASN CA . 27042 1 338 . 1 . 1 134 134 ASN N N 15 113.877 0.20 . 1 . . . . A 184 ASN N . 27042 1 339 . 1 . 1 135 135 ASN H H 1 9.272 0.02 . 1 . . . . A 185 ASN H . 27042 1 340 . 1 . 1 135 135 ASN C C 13 175.540 0.20 . 1 . . . . A 185 ASN C . 27042 1 341 . 1 . 1 135 135 ASN CA C 13 52.600 0.200 . 1 . . . . A 185 ASN CA . 27042 1 342 . 1 . 1 135 135 ASN N N 15 123.500 0.20 . 1 . . . . A 185 ASN N . 27042 1 343 . 1 . 1 136 136 ASN H H 1 9.320 0.02 . 1 . . . . A 186 ASN H . 27042 1 344 . 1 . 1 136 136 ASN C C 13 174.775 0.20 . 1 . . . . A 186 ASN C . 27042 1 345 . 1 . 1 136 136 ASN CA C 13 53.800 0.200 . 1 . . . . A 186 ASN CA . 27042 1 346 . 1 . 1 136 136 ASN N N 15 125.981 0.20 . 1 . . . . A 186 ASN N . 27042 1 347 . 1 . 1 137 137 SER H H 1 7.725 0.02 . 1 . . . . A 187 SER H . 27042 1 348 . 1 . 1 137 137 SER C C 13 172.682 0.20 . 1 . . . . A 187 SER C . 27042 1 349 . 1 . 1 137 137 SER CA C 13 59.000 0.200 . 1 . . . . A 187 SER CA . 27042 1 350 . 1 . 1 137 137 SER N N 15 114.419 0.20 . 1 . . . . A 187 SER N . 27042 1 351 . 1 . 1 138 138 GLU H H 1 8.588 0.02 . 1 . . . . A 188 GLU H . 27042 1 352 . 1 . 1 138 138 GLU C C 13 176.078 0.20 . 1 . . . . A 188 GLU C . 27042 1 353 . 1 . 1 138 138 GLU CA C 13 54.300 0.200 . 1 . . . . A 188 GLU CA . 27042 1 354 . 1 . 1 138 138 GLU N N 15 122.843 0.20 . 1 . . . . A 188 GLU N . 27042 1 355 . 1 . 1 139 139 ILE H H 1 9.498 0.02 . 1 . . . . A 189 ILE H . 27042 1 356 . 1 . 1 139 139 ILE C C 13 174.172 0.20 . 1 . . . . A 189 ILE C . 27042 1 357 . 1 . 1 139 139 ILE CA C 13 59.300 0.200 . 1 . . . . A 189 ILE CA . 27042 1 358 . 1 . 1 139 139 ILE N N 15 126.618 0.20 . 1 . . . . A 189 ILE N . 27042 1 359 . 1 . 1 140 140 ALA H H 1 9.164 0.02 . 1 . . . . A 190 ALA H . 27042 1 360 . 1 . 1 140 140 ALA C C 13 175.573 0.20 . 1 . . . . A 190 ALA C . 27042 1 361 . 1 . 1 140 140 ALA CA C 13 49.600 0.200 . 1 . . . . A 190 ALA CA . 27042 1 362 . 1 . 1 140 140 ALA N N 15 131.347 0.20 . 1 . . . . A 190 ALA N . 27042 1 363 . 1 . 1 141 141 LEU H H 1 7.200 0.02 . 1 . . . . A 191 LEU H . 27042 1 364 . 1 . 1 141 141 LEU C C 13 178.040 0.20 . 1 . . . . A 191 LEU C . 27042 1 365 . 1 . 1 141 141 LEU CA C 13 53.000 0.200 . 1 . . . . A 191 LEU CA . 27042 1 366 . 1 . 1 141 141 LEU N N 15 117.634 0.20 . 1 . . . . A 191 LEU N . 27042 1 367 . 1 . 1 142 142 SER H H 1 9.229 0.02 . 1 . . . . A 192 SER H . 27042 1 368 . 1 . 1 142 142 SER C C 13 171.312 0.20 . 1 . . . . A 192 SER C . 27042 1 369 . 1 . 1 142 142 SER CA C 13 63.200 0.200 . 1 . . . . A 192 SER CA . 27042 1 370 . 1 . 1 142 142 SER N N 15 115.960 0.20 . 1 . . . . A 192 SER N . 27042 1 371 . 1 . 1 143 143 LEU H H 1 9.230 0.02 . 1 . . . . A 193 LEU H . 27042 1 372 . 1 . 1 143 143 LEU C C 13 174.932 0.20 . 1 . . . . A 193 LEU C . 27042 1 373 . 1 . 1 143 143 LEU CA C 13 54.500 0.200 . 1 . . . . A 193 LEU CA . 27042 1 374 . 1 . 1 143 143 LEU N N 15 125.157 0.20 . 1 . . . . A 193 LEU N . 27042 1 375 . 1 . 1 144 144 SER H H 1 8.984 0.02 . 1 . . . . A 194 SER H . 27042 1 376 . 1 . 1 144 144 SER C C 13 176.159 0.20 . 1 . . . . A 194 SER C . 27042 1 377 . 1 . 1 144 144 SER CA C 13 59.500 0.200 . 1 . . . . A 194 SER CA . 27042 1 378 . 1 . 1 144 144 SER N N 15 121.012 0.20 . 1 . . . . A 194 SER N . 27042 1 379 . 1 . 1 145 145 ARG H H 1 9.971 0.02 . 1 . . . . A 195 ARG H . 27042 1 380 . 1 . 1 145 145 ARG C C 13 174.926 0.20 . 1 . . . . A 195 ARG C . 27042 1 381 . 1 . 1 145 145 ARG CA C 13 53.600 0.200 . 1 . . . . A 195 ARG CA . 27042 1 382 . 1 . 1 145 145 ARG N N 15 129.939 0.20 . 1 . . . . A 195 ARG N . 27042 1 383 . 1 . 1 146 146 ASN H H 1 8.086 0.02 . 1 . . . . A 196 ASN H . 27042 1 384 . 1 . 1 146 146 ASN C C 13 175.766 0.20 . 1 . . . . A 196 ASN C . 27042 1 385 . 1 . 1 146 146 ASN CA C 13 54.600 0.200 . 1 . . . . A 196 ASN CA . 27042 1 386 . 1 . 1 146 146 ASN N N 15 127.084 0.20 . 1 . . . . A 196 ASN N . 27042 1 387 . 1 . 1 147 147 LYS H H 1 8.575 0.02 . 1 . . . . A 197 LYS H . 27042 1 388 . 1 . 1 147 147 LYS C C 13 177.730 0.20 . 1 . . . . A 197 LYS C . 27042 1 389 . 1 . 1 147 147 LYS CA C 13 54.900 0.200 . 1 . . . . A 197 LYS CA . 27042 1 390 . 1 . 1 147 147 LYS N N 15 124.289 0.20 . 1 . . . . A 197 LYS N . 27042 1 391 . 1 . 1 148 148 VAL H H 1 8.712 0.02 . 1 . . . . A 198 VAL H . 27042 1 392 . 1 . 1 148 148 VAL C C 13 176.910 0.20 . 1 . . . . A 198 VAL C . 27042 1 393 . 1 . 1 148 148 VAL CA C 13 57.500 0.200 . 1 . . . . A 198 VAL CA . 27042 1 394 . 1 . 1 148 148 VAL N N 15 125.638 0.20 . 1 . . . . A 198 VAL N . 27042 1 395 . 1 . 1 149 149 PHE H H 1 8.763 0.02 . 1 . . . . A 199 PHE H . 27042 1 396 . 1 . 1 149 149 PHE C C 13 176.129 0.20 . 1 . . . . A 199 PHE C . 27042 1 397 . 1 . 1 149 149 PHE CA C 13 58.800 0.200 . 1 . . . . A 199 PHE CA . 27042 1 398 . 1 . 1 149 149 PHE N N 15 113.650 0.20 . 1 . . . . A 199 PHE N . 27042 1 399 . 1 . 1 150 150 VAL H H 1 7.856 0.02 . 1 . . . . A 200 VAL H . 27042 1 400 . 1 . 1 150 150 VAL C C 13 173.683 0.20 . 1 . . . . A 200 VAL C . 27042 1 401 . 1 . 1 150 150 VAL CA C 13 60.400 0.200 . 1 . . . . A 200 VAL CA . 27042 1 402 . 1 . 1 150 150 VAL N N 15 123.095 0.20 . 1 . . . . A 200 VAL N . 27042 1 403 . 1 . 1 151 151 PHE H H 1 9.023 0.02 . 1 . . . . A 201 PHE H . 27042 1 404 . 1 . 1 151 151 PHE C C 13 176.952 0.20 . 1 . . . . A 201 PHE C . 27042 1 405 . 1 . 1 151 151 PHE CA C 13 60.800 0.200 . 1 . . . . A 201 PHE CA . 27042 1 406 . 1 . 1 151 151 PHE N N 15 124.253 0.20 . 1 . . . . A 201 PHE N . 27042 1 407 . 1 . 1 152 152 PHE H H 1 8.496 0.02 . 1 . . . . A 202 PHE H . 27042 1 408 . 1 . 1 152 152 PHE C C 13 175.886 0.20 . 1 . . . . A 202 PHE C . 27042 1 409 . 1 . 1 152 152 PHE CA C 13 61.500 0.200 . 1 . . . . A 202 PHE CA . 27042 1 410 . 1 . 1 152 152 PHE N N 15 120.793 0.20 . 1 . . . . A 202 PHE N . 27042 1 411 . 1 . 1 153 153 ASP H H 1 8.234 0.02 . 1 . . . . A 203 ASP H . 27042 1 412 . 1 . 1 153 153 ASP C C 13 175.981 0.20 . 1 . . . . A 203 ASP C . 27042 1 413 . 1 . 1 153 153 ASP CA C 13 52.200 0.200 . 1 . . . . A 203 ASP CA . 27042 1 414 . 1 . 1 153 153 ASP N N 15 125.025 0.20 . 1 . . . . A 203 ASP N . 27042 1 415 . 1 . 1 154 154 LEU H H 1 8.987 0.02 . 1 . . . . A 204 LEU H . 27042 1 416 . 1 . 1 154 154 LEU C C 13 175.963 0.20 . 1 . . . . A 204 LEU C . 27042 1 417 . 1 . 1 154 154 LEU CA C 13 50.400 0.200 . 1 . . . . A 204 LEU CA . 27042 1 418 . 1 . 1 154 154 LEU N N 15 122.871 0.20 . 1 . . . . A 204 LEU N . 27042 1 419 . 1 . 1 155 155 THR H H 1 7.161 0.02 . 1 . . . . A 205 THR H . 27042 1 420 . 1 . 1 155 155 THR C C 13 175.135 0.20 . 1 . . . . A 205 THR C . 27042 1 421 . 1 . 1 155 155 THR CA C 13 62.500 0.200 . 1 . . . . A 205 THR CA . 27042 1 422 . 1 . 1 155 155 THR N N 15 120.440 0.20 . 1 . . . . A 205 THR N . 27042 1 423 . 1 . 1 156 156 VAL H H 1 7.504 0.02 . 1 . . . . A 206 VAL H . 27042 1 424 . 1 . 1 156 156 VAL C C 13 175.645 0.20 . 1 . . . . A 206 VAL C . 27042 1 425 . 1 . 1 156 156 VAL CA C 13 61.300 0.200 . 1 . . . . A 206 VAL CA . 27042 1 426 . 1 . 1 156 156 VAL N N 15 120.247 0.20 . 1 . . . . A 206 VAL N . 27042 1 427 . 1 . 1 157 157 ASP H H 1 8.386 0.02 . 1 . . . . A 207 ASP H . 27042 1 428 . 1 . 1 157 157 ASP C C 13 175.839 0.20 . 1 . . . . A 207 ASP C . 27042 1 429 . 1 . 1 157 157 ASP CA C 13 53.500 0.200 . 1 . . . . A 207 ASP CA . 27042 1 430 . 1 . 1 157 157 ASP N N 15 123.636 0.20 . 1 . . . . A 207 ASP N . 27042 1 431 . 1 . 1 158 158 ASP H H 1 8.295 0.02 . 1 . . . . A 208 ASP H . 27042 1 432 . 1 . 1 158 158 ASP CA C 13 53.500 0.200 . 1 . . . . A 208 ASP CA . 27042 1 433 . 1 . 1 158 158 ASP N N 15 121.564 0.20 . 1 . . . . A 208 ASP N . 27042 1 434 . 1 . 1 159 159 GLN H H 1 8.403 0.02 . 1 . . . . A 209 GLN H . 27042 1 435 . 1 . 1 159 159 GLN C C 13 176.197 0.20 . 1 . . . . A 209 GLN C . 27042 1 436 . 1 . 1 159 159 GLN CA C 13 55.000 0.200 . 1 . . . . A 209 GLN CA . 27042 1 437 . 1 . 1 159 159 GLN N N 15 120.460 0.20 . 1 . . . . A 209 GLN N . 27042 1 438 . 1 . 1 160 160 SER H H 1 8.321 0.02 . 1 . . . . A 210 SER H . 27042 1 439 . 1 . 1 160 160 SER C C 13 174.100 0.20 . 1 . . . . A 210 SER C . 27042 1 440 . 1 . 1 160 160 SER CA C 13 58.100 0.200 . 1 . . . . A 210 SER CA . 27042 1 441 . 1 . 1 160 160 SER N N 15 116.946 0.20 . 1 . . . . A 210 SER N . 27042 1 442 . 1 . 1 161 161 VAL H H 1 7.871 0.02 . 1 . . . . A 211 VAL H . 27042 1 443 . 1 . 1 161 161 VAL C C 13 174.786 0.20 . 1 . . . . A 211 VAL C . 27042 1 444 . 1 . 1 161 161 VAL CA C 13 61.400 0.200 . 1 . . . . A 211 VAL CA . 27042 1 445 . 1 . 1 161 161 VAL N N 15 120.976 0.20 . 1 . . . . A 211 VAL N . 27042 1 446 . 1 . 1 162 162 TYR H H 1 7.658 0.02 . 1 . . . . A 212 TYR H . 27042 1 447 . 1 . 1 162 162 TYR N N 15 128.373 0.20 . 1 . . . . A 212 TYR N . 27042 1 stop_ save_