data_27408 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27408 _Entry.Title ; Axin RGS domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-21 _Entry.Accession_date 2018-02-21 _Entry.Last_release_date 2018-02-22 _Entry.Original_release_date 2018-02-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 assignment of Axin RGS domain' _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 Weontae Lee . . . . 27408 2 Jihye Yun . . . . 27408 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27408 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 216 27408 '15N chemical shifts' 108 27408 '1H chemical shifts' 108 27408 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 2 . . 2018-11-14 2018-02-21 update BMRB 'update entry citation' 27408 1 . . 2018-03-02 2018-02-21 original author 'original release' 27408 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27408 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27294323 _Citation.Full_citation . _Citation.Title ; Small-molecule binding of the axin RGS domain promotes beta-catenin and Ras degradation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 593 _Citation.Page_last 600 _Citation.Year 2016 _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 Pu-Hyeon Cha . . . . 27408 1 2 Yong-Hee Cho . . . . 27408 1 3 Sang-Kyu Lee . . . . 27408 1 4 JaeHeon Lee . . . . 27408 1 5 Woo-Jeong Jeong . . . . 27408 1 6 Byoung-San Moon . . . . 27408 1 7 Jihye Yun . . . . 27408 1 8 'Jee Sun' Yang . . . . 27408 1 9 Sooho Choi . . . . 27408 1 10 Juyong Soon . . . . 27408 1 11 Hyun-Yi Kim . . . . 27408 1 12 Mi-Yeon Kim . . . . 27408 1 13 Saluja Kaduwal . . . . 27408 1 14 Weontae Lee . . . . 27408 1 15 'Do Sik' Min . . . . 27408 1 16 Hoguen Kim . . . . 27408 1 17 Gyoonhee Han . . . . 27408 1 18 Kang-Yell Choi . . . . 27408 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27408 _Assembly.ID 1 _Assembly.Name 'Axin RGS domain' _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 16774 _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 'Axin RGS domain' 1 $Axin_RGS_domain A . yes native no no . . . 27408 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Axin_RGS_domain _Entity.Sf_category entity _Entity.Sf_framecode Axin_RGS_domain _Entity.Entry_ID 27408 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Axin_RGS_domain _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 ; GSASPTPPYLKWAESLHSLL DDQDGISLFRTFLKQEGCAD LLDFWFACTGFRKLEPCDSN EEKRLKLARAIYRKYILDNN GIVSRQTKPATKSFIKGCIM KQLIDPAMFDQAQTEIQATM EENTYPSFLKSDIYLEYTRT GSESPKV ; _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 147 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 74 GLY . 27408 1 2 75 SER . 27408 1 3 76 ALA . 27408 1 4 77 SER . 27408 1 5 78 PRO . 27408 1 6 79 THR . 27408 1 7 80 PRO . 27408 1 8 81 PRO . 27408 1 9 82 TYR . 27408 1 10 83 LEU . 27408 1 11 84 LYS . 27408 1 12 85 TRP . 27408 1 13 86 ALA . 27408 1 14 87 GLU . 27408 1 15 88 SER . 27408 1 16 89 LEU . 27408 1 17 90 HIS . 27408 1 18 91 SER . 27408 1 19 92 LEU . 27408 1 20 93 LEU . 27408 1 21 94 ASP . 27408 1 22 95 ASP . 27408 1 23 96 GLN . 27408 1 24 97 ASP . 27408 1 25 98 GLY . 27408 1 26 99 ILE . 27408 1 27 100 SER . 27408 1 28 101 LEU . 27408 1 29 102 PHE . 27408 1 30 103 ARG . 27408 1 31 104 THR . 27408 1 32 105 PHE . 27408 1 33 106 LEU . 27408 1 34 107 LYS . 27408 1 35 108 GLN . 27408 1 36 109 GLU . 27408 1 37 110 GLY . 27408 1 38 111 CYS . 27408 1 39 112 ALA . 27408 1 40 113 ASP . 27408 1 41 114 LEU . 27408 1 42 115 LEU . 27408 1 43 116 ASP . 27408 1 44 117 PHE . 27408 1 45 118 TRP . 27408 1 46 119 PHE . 27408 1 47 120 ALA . 27408 1 48 121 CYS . 27408 1 49 122 THR . 27408 1 50 123 GLY . 27408 1 51 124 PHE . 27408 1 52 125 ARG . 27408 1 53 126 LYS . 27408 1 54 127 LEU . 27408 1 55 128 GLU . 27408 1 56 129 PRO . 27408 1 57 130 CYS . 27408 1 58 131 ASP . 27408 1 59 132 SER . 27408 1 60 133 ASN . 27408 1 61 134 GLU . 27408 1 62 135 GLU . 27408 1 63 136 LYS . 27408 1 64 137 ARG . 27408 1 65 138 LEU . 27408 1 66 139 LYS . 27408 1 67 140 LEU . 27408 1 68 141 ALA . 27408 1 69 142 ARG . 27408 1 70 143 ALA . 27408 1 71 144 ILE . 27408 1 72 145 TYR . 27408 1 73 146 ARG . 27408 1 74 147 LYS . 27408 1 75 148 TYR . 27408 1 76 149 ILE . 27408 1 77 150 LEU . 27408 1 78 151 ASP . 27408 1 79 152 ASN . 27408 1 80 153 ASN . 27408 1 81 154 GLY . 27408 1 82 155 ILE . 27408 1 83 156 VAL . 27408 1 84 157 SER . 27408 1 85 158 ARG . 27408 1 86 159 GLN . 27408 1 87 160 THR . 27408 1 88 161 LYS . 27408 1 89 162 PRO . 27408 1 90 163 ALA . 27408 1 91 164 THR . 27408 1 92 165 LYS . 27408 1 93 166 SER . 27408 1 94 167 PHE . 27408 1 95 168 ILE . 27408 1 96 169 LYS . 27408 1 97 170 GLY . 27408 1 98 171 CYS . 27408 1 99 172 ILE . 27408 1 100 173 MET . 27408 1 101 174 LYS . 27408 1 102 175 GLN . 27408 1 103 176 LEU . 27408 1 104 177 ILE . 27408 1 105 178 ASP . 27408 1 106 179 PRO . 27408 1 107 180 ALA . 27408 1 108 181 MET . 27408 1 109 182 PHE . 27408 1 110 183 ASP . 27408 1 111 184 GLN . 27408 1 112 185 ALA . 27408 1 113 186 GLN . 27408 1 114 187 THR . 27408 1 115 188 GLU . 27408 1 116 189 ILE . 27408 1 117 190 GLN . 27408 1 118 191 ALA . 27408 1 119 192 THR . 27408 1 120 193 MET . 27408 1 121 194 GLU . 27408 1 122 195 GLU . 27408 1 123 196 ASN . 27408 1 124 197 THR . 27408 1 125 198 TYR . 27408 1 126 199 PRO . 27408 1 127 200 SER . 27408 1 128 201 PHE . 27408 1 129 202 LEU . 27408 1 130 203 LYS . 27408 1 131 204 SER . 27408 1 132 205 ASP . 27408 1 133 206 ILE . 27408 1 134 207 TYR . 27408 1 135 208 LEU . 27408 1 136 209 GLU . 27408 1 137 210 TYR . 27408 1 138 211 THR . 27408 1 139 212 ARG . 27408 1 140 213 THR . 27408 1 141 214 GLY . 27408 1 142 215 SER . 27408 1 143 216 GLU . 27408 1 144 217 SER . 27408 1 145 218 PRO . 27408 1 146 219 LYS . 27408 1 147 220 VAL . 27408 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 . GLY 1 1 27408 1 . SER 2 2 27408 1 . ALA 3 3 27408 1 . SER 4 4 27408 1 . PRO 5 5 27408 1 . THR 6 6 27408 1 . PRO 7 7 27408 1 . PRO 8 8 27408 1 . TYR 9 9 27408 1 . LEU 10 10 27408 1 . LYS 11 11 27408 1 . TRP 12 12 27408 1 . ALA 13 13 27408 1 . GLU 14 14 27408 1 . SER 15 15 27408 1 . LEU 16 16 27408 1 . HIS 17 17 27408 1 . SER 18 18 27408 1 . LEU 19 19 27408 1 . LEU 20 20 27408 1 . ASP 21 21 27408 1 . ASP 22 22 27408 1 . GLN 23 23 27408 1 . ASP 24 24 27408 1 . GLY 25 25 27408 1 . ILE 26 26 27408 1 . SER 27 27 27408 1 . LEU 28 28 27408 1 . PHE 29 29 27408 1 . ARG 30 30 27408 1 . THR 31 31 27408 1 . PHE 32 32 27408 1 . LEU 33 33 27408 1 . LYS 34 34 27408 1 . GLN 35 35 27408 1 . GLU 36 36 27408 1 . GLY 37 37 27408 1 . CYS 38 38 27408 1 . ALA 39 39 27408 1 . ASP 40 40 27408 1 . LEU 41 41 27408 1 . LEU 42 42 27408 1 . ASP 43 43 27408 1 . PHE 44 44 27408 1 . TRP 45 45 27408 1 . PHE 46 46 27408 1 . ALA 47 47 27408 1 . CYS 48 48 27408 1 . THR 49 49 27408 1 . GLY 50 50 27408 1 . PHE 51 51 27408 1 . ARG 52 52 27408 1 . LYS 53 53 27408 1 . LEU 54 54 27408 1 . GLU 55 55 27408 1 . PRO 56 56 27408 1 . CYS 57 57 27408 1 . ASP 58 58 27408 1 . SER 59 59 27408 1 . ASN 60 60 27408 1 . GLU 61 61 27408 1 . GLU 62 62 27408 1 . LYS 63 63 27408 1 . ARG 64 64 27408 1 . LEU 65 65 27408 1 . LYS 66 66 27408 1 . LEU 67 67 27408 1 . ALA 68 68 27408 1 . ARG 69 69 27408 1 . ALA 70 70 27408 1 . ILE 71 71 27408 1 . TYR 72 72 27408 1 . ARG 73 73 27408 1 . LYS 74 74 27408 1 . TYR 75 75 27408 1 . ILE 76 76 27408 1 . LEU 77 77 27408 1 . ASP 78 78 27408 1 . ASN 79 79 27408 1 . ASN 80 80 27408 1 . GLY 81 81 27408 1 . ILE 82 82 27408 1 . VAL 83 83 27408 1 . SER 84 84 27408 1 . ARG 85 85 27408 1 . GLN 86 86 27408 1 . THR 87 87 27408 1 . LYS 88 88 27408 1 . PRO 89 89 27408 1 . ALA 90 90 27408 1 . THR 91 91 27408 1 . LYS 92 92 27408 1 . SER 93 93 27408 1 . PHE 94 94 27408 1 . ILE 95 95 27408 1 . LYS 96 96 27408 1 . GLY 97 97 27408 1 . CYS 98 98 27408 1 . ILE 99 99 27408 1 . MET 100 100 27408 1 . LYS 101 101 27408 1 . GLN 102 102 27408 1 . LEU 103 103 27408 1 . ILE 104 104 27408 1 . ASP 105 105 27408 1 . PRO 106 106 27408 1 . ALA 107 107 27408 1 . MET 108 108 27408 1 . PHE 109 109 27408 1 . ASP 110 110 27408 1 . GLN 111 111 27408 1 . ALA 112 112 27408 1 . GLN 113 113 27408 1 . THR 114 114 27408 1 . GLU 115 115 27408 1 . ILE 116 116 27408 1 . GLN 117 117 27408 1 . ALA 118 118 27408 1 . THR 119 119 27408 1 . MET 120 120 27408 1 . GLU 121 121 27408 1 . GLU 122 122 27408 1 . ASN 123 123 27408 1 . THR 124 124 27408 1 . TYR 125 125 27408 1 . PRO 126 126 27408 1 . SER 127 127 27408 1 . PHE 128 128 27408 1 . LEU 129 129 27408 1 . LYS 130 130 27408 1 . SER 131 131 27408 1 . ASP 132 132 27408 1 . ILE 133 133 27408 1 . TYR 134 134 27408 1 . LEU 135 135 27408 1 . GLU 136 136 27408 1 . TYR 137 137 27408 1 . THR 138 138 27408 1 . ARG 139 139 27408 1 . THR 140 140 27408 1 . GLY 141 141 27408 1 . SER 142 142 27408 1 . GLU 143 143 27408 1 . SER 144 144 27408 1 . PRO 145 145 27408 1 . LYS 146 146 27408 1 . VAL 147 147 27408 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 27408 _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 $Axin_RGS_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27408 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 27408 _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 $Axin_RGS_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32a . . . 27408 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27408 _Sample.ID 1 _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 'Axin RGS domain' '[U-99% 13C; U-99% 15N]' . . 1 $Axin_RGS_domain . . 0.5 . . mM . . . . 27408 1 2 'Axin RGS domain' '[U-99% 15N]' . . 1 $Axin_RGS_domain . . 0.5 . . mM . . . . 27408 1 stop_ save_ ####################### # Sample conditions # ####################### save_Axin_RGS_domain_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Axin_RGS_domain_conditions _Sample_condition_list.Entry_ID 27408 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Final buffer condition for NMR' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.3 . M 27408 1 pH 6.8 . pH 27408 1 pressure 1 . atm 27408 1 temperature 298 . K 27408 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27408 _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 . . 27408 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27408 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 27408 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27408 _NMR_spectrometer_list.ID 1 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 DRX . 600 . . . 27408 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 27408 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Axin_RGS_domain_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27408 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Axin_RGS_domain_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27408 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Axin_RGS_domain_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27408 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Axin_RGS_domain_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27408 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 27408 _Chem_shift_reference.ID 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 . . . . . 27408 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27408 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27408 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 27408 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Axin_RGS_domain_conditions _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' . . . 27408 1 2 '3D CBCA(CO)NH' . . . 27408 1 3 '3D HNCACB' . . . 27408 1 4 '3D HNCA' . . . 27408 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 17 17 HIS H H 1 8.207 0.001 . . . . . . . 90 H H . 27408 1 2 . 1 1 17 17 HIS CA C 13 60.383 0.010 . . . . . . . 90 H CA . 27408 1 3 . 1 1 17 17 HIS CB C 13 28.974 0.004 . . . . . . . 90 H CB . 27408 1 4 . 1 1 17 17 HIS N N 15 118.283 0.001 . . . . . . . 90 H N . 27408 1 5 . 1 1 18 18 SER H H 1 7.690 0.001 . . . . . . . 91 S H . 27408 1 6 . 1 1 18 18 SER CA C 13 60.988 0.132 . . . . . . . 91 S CA . 27408 1 7 . 1 1 18 18 SER CB C 13 62.610 0.026 . . . . . . . 91 S CB . 27408 1 8 . 1 1 18 18 SER N N 15 113.794 0.024 . . . . . . . 91 S N . 27408 1 9 . 1 1 19 19 LEU H H 1 7.474 0.002 . . . . . . . 92 L H . 27408 1 10 . 1 1 19 19 LEU CA C 13 57.610 0.053 . . . . . . . 92 L CA . 27408 1 11 . 1 1 19 19 LEU CB C 13 41.637 0.003 . . . . . . . 92 L CB . 27408 1 12 . 1 1 19 19 LEU N N 15 124.546 0.043 . . . . . . . 92 L N . 27408 1 13 . 1 1 20 20 LEU H H 1 7.325 0.051 . . . . . . . 93 L H . 27408 1 14 . 1 1 20 20 LEU CA C 13 56.566 0.023 . . . . . . . 93 L CA . 27408 1 15 . 1 1 20 20 LEU CB C 13 40.366 0.037 . . . . . . . 93 L CB . 27408 1 16 . 1 1 20 20 LEU N N 15 115.989 0.003 . . . . . . . 93 L N . 27408 1 17 . 1 1 21 21 ASP H H 1 7.437 0.002 . . . . . . . 94 D H . 27408 1 18 . 1 1 21 21 ASP CA C 13 54.626 0.024 . . . . . . . 94 D CA . 27408 1 19 . 1 1 21 21 ASP CB C 13 38.627 0.006 . . . . . . . 94 D CB . 27408 1 20 . 1 1 21 21 ASP N N 15 114.074 0.049 . . . . . . . 94 D N . 27408 1 21 . 1 1 22 22 ASP H H 1 7.686 0.005 . . . . . . . 95 D H . 27408 1 22 . 1 1 22 22 ASP CA C 13 52.963 0.066 . . . . . . . 95 D CA . 27408 1 23 . 1 1 22 22 ASP CB C 13 42.709 0.012 . . . . . . . 95 D CB . 27408 1 24 . 1 1 22 22 ASP N N 15 120.245 0.075 . . . . . . . 95 D N . 27408 1 25 . 1 1 23 23 GLN H H 1 8.669 0.002 . . . . . . . 96 Q H . 27408 1 26 . 1 1 23 23 GLN CA C 13 59.081 0.042 . . . . . . . 96 Q CA . 27408 1 27 . 1 1 23 23 GLN CB C 13 28.164 0.064 . . . . . . . 96 Q CB . 27408 1 28 . 1 1 23 23 GLN N N 15 122.814 0.030 . . . . . . . 96 Q N . 27408 1 29 . 1 1 24 24 ASP H H 1 8.321 0.003 . . . . . . . 97 D H . 27408 1 30 . 1 1 24 24 ASP CA C 13 56.747 0.069 . . . . . . . 97 D CA . 27408 1 31 . 1 1 24 24 ASP CB C 13 40.555 0.013 . . . . . . . 97 D CB . 27408 1 32 . 1 1 24 24 ASP N N 15 119.486 0.064 . . . . . . . 97 D N . 27408 1 33 . 1 1 25 25 GLY H H 1 8.488 0.003 . . . . . . . 98 G H . 27408 1 34 . 1 1 25 25 GLY CA C 13 46.516 0.065 . . . . . . . 98 G CA . 27408 1 35 . 1 1 25 25 GLY N N 15 111.169 0.049 . . . . . . . 98 G N . 27408 1 36 . 1 1 26 26 ILE H H 1 8.545 0.003 . . . . . . . 99 I H . 27408 1 37 . 1 1 26 26 ILE CA C 13 63.821 0.034 . . . . . . . 99 I CA . 27408 1 38 . 1 1 26 26 ILE CB C 13 37.796 0.041 . . . . . . . 99 I CB . 27408 1 39 . 1 1 26 26 ILE N N 15 121.328 0.058 . . . . . . . 99 I N . 27408 1 40 . 1 1 27 27 SER H H 1 7.748 0.002 . . . . . . . 100 S H . 27408 1 41 . 1 1 27 27 SER CA C 13 58.434 0.007 . . . . . . . 100 S CA . 27408 1 42 . 1 1 27 27 SER CB C 13 63.779 0.017 . . . . . . . 100 S CB . 27408 1 43 . 1 1 27 27 SER N N 15 116.406 0.027 . . . . . . . 100 S N . 27408 1 44 . 1 1 28 28 LEU H H 1 8.294 0.003 . . . . . . . 101 L H . 27408 1 45 . 1 1 28 28 LEU CA C 13 55.551 0.005 . . . . . . . 101 L CA . 27408 1 46 . 1 1 28 28 LEU CB C 13 41.047 0.096 . . . . . . . 101 L CB . 27408 1 47 . 1 1 28 28 LEU N N 15 122.486 0.023 . . . . . . . 101 L N . 27408 1 48 . 1 1 29 29 PHE H H 1 7.365 0.010 . . . . . . . 102 F H . 27408 1 49 . 1 1 29 29 PHE CA C 13 55.598 0.005 . . . . . . . 102 F CA . 27408 1 50 . 1 1 29 29 PHE CB C 13 38.535 0.004 . . . . . . . 102 F CB . 27408 1 51 . 1 1 29 29 PHE N N 15 119.011 0.095 . . . . . . . 102 F N . 27408 1 52 . 1 1 30 30 ARG H H 1 8.424 0.004 . . . . . . . 103 R H . 27408 1 53 . 1 1 30 30 ARG CA C 13 55.639 0.024 . . . . . . . 103 R CA . 27408 1 54 . 1 1 30 30 ARG CB C 13 30.510 0.099 . . . . . . . 103 R CB . 27408 1 55 . 1 1 30 30 ARG N N 15 115.387 0.021 . . . . . . . 103 R N . 27408 1 56 . 1 1 31 31 THR H H 1 7.742 0.001 . . . . . . . 104 T H . 27408 1 57 . 1 1 31 31 THR CA C 13 61.335 0.001 . . . . . . . 104 T CA . 27408 1 58 . 1 1 31 31 THR CB C 13 70.089 0.004 . . . . . . . 104 T CB . 27408 1 59 . 1 1 31 31 THR N N 15 108.290 0.043 . . . . . . . 104 T N . 27408 1 60 . 1 1 32 32 PHE H H 1 8.173 0.002 . . . . . . . 105 F H . 27408 1 61 . 1 1 32 32 PHE CA C 13 57.639 0.051 . . . . . . . 105 F CA . 27408 1 62 . 1 1 32 32 PHE CB C 13 38.648 0.023 . . . . . . . 105 F CB . 27408 1 63 . 1 1 32 32 PHE N N 15 124.226 0.037 . . . . . . . 105 F N . 27408 1 64 . 1 1 33 33 LEU H H 1 8.016 0.001 . . . . . . . 106 L H . 27408 1 65 . 1 1 33 33 LEU CA C 13 54.915 0.058 . . . . . . . 106 L CA . 27408 1 66 . 1 1 33 33 LEU CB C 13 42.666 0.031 . . . . . . . 106 L CB . 27408 1 67 . 1 1 33 33 LEU N N 15 125.202 0.026 . . . . . . . 106 L N . 27408 1 68 . 1 1 34 34 LYS H H 1 7.736 0.004 . . . . . . . 107 K H . 27408 1 69 . 1 1 34 34 LYS CA C 13 57.959 0.002 . . . . . . . 107 K CA . 27408 1 70 . 1 1 34 34 LYS CB C 13 31.158 0.004 . . . . . . . 107 K CB . 27408 1 71 . 1 1 34 34 LYS N N 15 126.531 0.038 . . . . . . . 107 K N . 27408 1 72 . 1 1 35 35 GLN H H 1 7.594 0.003 . . . . . . . 108 Q H . 27408 1 73 . 1 1 35 35 GLN CA C 13 56.164 0.048 . . . . . . . 108 Q CA . 27408 1 74 . 1 1 35 35 GLN CB C 13 33.026 0.105 . . . . . . . 108 Q CB . 27408 1 75 . 1 1 35 35 GLN N N 15 116.395 0.025 . . . . . . . 108 Q N . 27408 1 76 . 1 1 36 36 GLU H H 1 7.693 0.001 . . . . . . . 109 E H . 27408 1 77 . 1 1 36 36 GLU CA C 13 57.301 0.009 . . . . . . . 109 E CA . 27408 1 78 . 1 1 36 36 GLU CB C 13 28.724 0.073 . . . . . . . 109 E CB . 27408 1 79 . 1 1 36 36 GLU N N 15 116.207 0.024 . . . . . . . 109 E N . 27408 1 80 . 1 1 37 37 GLY H H 1 7.736 0.001 . . . . . . . 110 G H . 27408 1 81 . 1 1 37 37 GLY CA C 13 46.401 0.007 . . . . . . . 110 G CA . 27408 1 82 . 1 1 37 37 GLY N N 15 111.368 0.023 . . . . . . . 110 G N . 27408 1 83 . 1 1 38 38 CYS H H 1 8.485 0.002 . . . . . . . 111 C H . 27408 1 84 . 1 1 38 38 CYS CA C 13 56.224 0.089 . . . . . . . 111 C CA . 27408 1 85 . 1 1 38 38 CYS CB C 13 28.879 0.017 . . . . . . . 111 C CB . 27408 1 86 . 1 1 38 38 CYS N N 15 114.473 0.017 . . . . . . . 111 C N . 27408 1 87 . 1 1 39 39 ALA H H 1 8.346 0.001 . . . . . . . 112 A H . 27408 1 88 . 1 1 39 39 ALA CA C 13 56.154 0.001 . . . . . . . 112 A CA . 27408 1 89 . 1 1 39 39 ALA CB C 13 17.739 0.015 . . . . . . . 112 A CB . 27408 1 90 . 1 1 39 39 ALA N N 15 124.704 0.019 . . . . . . . 112 A N . 27408 1 91 . 1 1 40 40 ASP H H 1 8.937 0.004 . . . . . . . 113 D H . 27408 1 92 . 1 1 40 40 ASP CA C 13 57.742 0.027 . . . . . . . 113 D CA . 27408 1 93 . 1 1 40 40 ASP CB C 13 39.412 0.004 . . . . . . . 113 D CB . 27408 1 94 . 1 1 40 40 ASP N N 15 116.303 0.069 . . . . . . . 113 D N . 27408 1 95 . 1 1 41 41 LEU H H 1 8.188 0.006 . . . . . . . 114 L H . 27408 1 96 . 1 1 41 41 LEU CA C 13 54.697 0.081 . . . . . . . 114 L CA . 27408 1 97 . 1 1 41 41 LEU CB C 13 41.141 0.020 . . . . . . . 114 L CB . 27408 1 98 . 1 1 41 41 LEU N N 15 121.652 0.085 . . . . . . . 114 L N . 27408 1 99 . 1 1 42 42 LEU H H 1 7.896 0.002 . . . . . . . 115 L H . 27408 1 100 . 1 1 42 42 LEU CA C 13 54.588 0.004 . . . . . . . 115 L CA . 27408 1 101 . 1 1 42 42 LEU CB C 13 41.151 0.010 . . . . . . . 115 L CB . 27408 1 102 . 1 1 42 42 LEU N N 15 123.193 0.008 . . . . . . . 115 L N . 27408 1 103 . 1 1 43 43 ASP H H 1 8.277 0.000 . . . . . . . 116 D H . 27408 1 104 . 1 1 43 43 ASP CA C 13 59.009 0.006 . . . . . . . 116 D CA . 27408 1 105 . 1 1 43 43 ASP CB C 13 39.316 0.037 . . . . . . . 116 D CB . 27408 1 106 . 1 1 43 43 ASP N N 15 120.379 0.008 . . . . . . . 116 D N . 27408 1 107 . 1 1 44 44 PHE H H 1 8.092 0.001 . . . . . . . 117 F H . 27408 1 108 . 1 1 44 44 PHE CA C 13 58.985 0.062 . . . . . . . 117 F CA . 27408 1 109 . 1 1 44 44 PHE CB C 13 39.440 0.096 . . . . . . . 117 F CB . 27408 1 110 . 1 1 44 44 PHE N N 15 121.786 0.048 . . . . . . . 117 F N . 27408 1 111 . 1 1 46 46 PHE CA C 13 62.254 0.019 . . . . . . . 119 F CA . 27408 1 112 . 1 1 46 46 PHE CB C 13 38.943 0.007 . . . . . . . 119 F CB . 27408 1 113 . 1 1 47 47 ALA H H 1 8.383 0.003 . . . . . . . 120 A H . 27408 1 114 . 1 1 47 47 ALA CA C 13 55.018 0.017 . . . . . . . 120 A CA . 27408 1 115 . 1 1 47 47 ALA CB C 13 17.448 0.022 . . . . . . . 120 A CB . 27408 1 116 . 1 1 47 47 ALA N N 15 125.738 0.075 . . . . . . . 120 A N . 27408 1 117 . 1 1 48 48 CYS H H 1 7.745 0.002 . . . . . . . 121 C H . 27408 1 118 . 1 1 48 48 CYS CA C 13 64.386 0.096 . . . . . . . 121 C CA . 27408 1 119 . 1 1 48 48 CYS CB C 13 26.268 0.003 . . . . . . . 121 C CB . 27408 1 120 . 1 1 48 48 CYS N N 15 116.682 0.070 . . . . . . . 121 C N . 27408 1 121 . 1 1 49 49 THR H H 1 7.241 0.004 . . . . . . . 122 T H . 27408 1 122 . 1 1 49 49 THR CA C 13 66.398 0.002 . . . . . . . 122 T CA . 27408 1 123 . 1 1 49 49 THR CB C 13 68.404 0.069 . . . . . . . 122 T CB . 27408 1 124 . 1 1 49 49 THR N N 15 116.883 0.063 . . . . . . . 122 T N . 27408 1 125 . 1 1 50 50 GLY H H 1 7.923 0.001 . . . . . . . 123 G H . 27408 1 126 . 1 1 50 50 GLY CA C 13 46.858 0.017 . . . . . . . 123 G CA . 27408 1 127 . 1 1 50 50 GLY N N 15 107.066 0.064 . . . . . . . 123 G N . 27408 1 128 . 1 1 51 51 PHE H H 1 7.950 0.002 . . . . . . . 124 F H . 27408 1 129 . 1 1 51 51 PHE CA C 13 61.656 0.004 . . . . . . . 124 F CA . 27408 1 130 . 1 1 51 51 PHE CB C 13 39.342 0.025 . . . . . . . 124 F CB . 27408 1 131 . 1 1 51 51 PHE N N 15 122.262 0.050 . . . . . . . 124 F N . 27408 1 132 . 1 1 52 52 ARG H H 1 8.117 0.002 . . . . . . . 125 R H . 27408 1 133 . 1 1 52 52 ARG CA C 13 57.926 0.034 . . . . . . . 125 R CA . 27408 1 134 . 1 1 52 52 ARG CB C 13 30.759 0.027 . . . . . . . 125 R CB . 27408 1 135 . 1 1 52 52 ARG N N 15 120.519 0.089 . . . . . . . 125 R N . 27408 1 136 . 1 1 53 53 LYS H H 1 7.070 0.004 . . . . . . . 126 K H . 27408 1 137 . 1 1 53 53 LYS CA C 13 56.616 0.051 . . . . . . . 126 K CA . 27408 1 138 . 1 1 53 53 LYS CB C 13 32.926 0.051 . . . . . . . 126 K CB . 27408 1 139 . 1 1 53 53 LYS N N 15 114.376 0.047 . . . . . . . 126 K N . 27408 1 140 . 1 1 54 54 LEU H H 1 7.050 0.003 . . . . . . . 127 L H . 27408 1 141 . 1 1 54 54 LEU CA C 13 54.635 0.055 . . . . . . . 127 L CA . 27408 1 142 . 1 1 54 54 LEU CB C 13 41.490 0.036 . . . . . . . 127 L CB . 27408 1 143 . 1 1 54 54 LEU N N 15 120.269 0.070 . . . . . . . 127 L N . 27408 1 144 . 1 1 55 55 GLU H H 1 8.667 0.002 . . . . . . . 128 E H . 27408 1 145 . 1 1 55 55 GLU CA C 13 54.635 0.017 . . . . . . . 128 E CA . 27408 1 146 . 1 1 55 55 GLU CB C 13 29.825 0.032 . . . . . . . 128 E CB . 27408 1 147 . 1 1 55 55 GLU N N 15 127.903 0.046 . . . . . . . 128 E N . 27408 1 148 . 1 1 56 56 PRO CA C 13 65.722 0.045 . . . . . . . 129 P CA . 27408 1 149 . 1 1 56 56 PRO CB C 13 32.282 0.011 . . . . . . . 129 P CB . 27408 1 150 . 1 1 57 57 CYS H H 1 8.419 0.004 . . . . . . . 130 C H . 27408 1 151 . 1 1 57 57 CYS CA C 13 56.809 0.022 . . . . . . . 130 C CA . 27408 1 152 . 1 1 57 57 CYS CB C 13 33.379 0.028 . . . . . . . 130 C CB . 27408 1 153 . 1 1 57 57 CYS N N 15 116.006 0.076 . . . . . . . 130 C N . 27408 1 154 . 1 1 59 59 SER H H 1 8.258 0.002 . . . . . . . 132 S H . 27408 1 155 . 1 1 59 59 SER CA C 13 60.188 0.021 . . . . . . . 132 S CA . 27408 1 156 . 1 1 59 59 SER CB C 13 62.909 0.039 . . . . . . . 132 S CB . 27408 1 157 . 1 1 59 59 SER N N 15 121.158 0.020 . . . . . . . 132 S N . 27408 1 158 . 1 1 60 60 ASN H H 1 7.694 0.003 . . . . . . . 133 N H . 27408 1 159 . 1 1 60 60 ASN CA C 13 51.641 0.015 . . . . . . . 133 N CA . 27408 1 160 . 1 1 60 60 ASN CB C 13 39.391 0.009 . . . . . . . 133 N CB . 27408 1 161 . 1 1 60 60 ASN N N 15 118.571 0.060 . . . . . . . 133 N N . 27408 1 162 . 1 1 61 61 GLU H H 1 7.735 0.002 . . . . . . . 134 E H . 27408 1 163 . 1 1 61 61 GLU CA C 13 60.878 0.012 . . . . . . . 134 E CA . 27408 1 164 . 1 1 61 61 GLU CB C 13 29.872 0.013 . . . . . . . 134 E CB . 27408 1 165 . 1 1 61 61 GLU N N 15 122.934 0.082 . . . . . . . 134 E N . 27408 1 166 . 1 1 62 62 GLU H H 1 8.618 0.001 . . . . . . . 135 E H . 27408 1 167 . 1 1 62 62 GLU CA C 13 60.024 0.029 . . . . . . . 135 E CA . 27408 1 168 . 1 1 62 62 GLU CB C 13 29.002 0.051 . . . . . . . 135 E CB . 27408 1 169 . 1 1 62 62 GLU N N 15 119.416 0.040 . . . . . . . 135 E N . 27408 1 170 . 1 1 63 63 LYS H H 1 8.121 0.003 . . . . . . . 136 K H . 27408 1 171 . 1 1 63 63 LYS CA C 13 59.551 0.021 . . . . . . . 136 K CA . 27408 1 172 . 1 1 63 63 LYS CB C 13 32.505 0.014 . . . . . . . 136 K CB . 27408 1 173 . 1 1 63 63 LYS N N 15 120.273 0.037 . . . . . . . 136 K N . 27408 1 174 . 1 1 65 65 LEU H H 1 7.755 0.009 . . . . . . . 138 L H . 27408 1 175 . 1 1 65 65 LEU CA C 13 55.259 0.018 . . . . . . . 138 L CA . 27408 1 176 . 1 1 65 65 LEU CB C 13 41.897 0.070 . . . . . . . 138 L CB . 27408 1 177 . 1 1 65 65 LEU N N 15 120.900 0.018 . . . . . . . 138 L N . 27408 1 178 . 1 1 66 66 LYS H H 1 8.112 0.007 . . . . . . . 139 K H . 27408 1 179 . 1 1 66 66 LYS CA C 13 56.919 0.023 . . . . . . . 139 K CA . 27408 1 180 . 1 1 66 66 LYS CB C 13 35.919 0.047 . . . . . . . 139 K CB . 27408 1 181 . 1 1 66 66 LYS N N 15 122.137 0.052 . . . . . . . 139 K N . 27408 1 182 . 1 1 67 67 LEU H H 1 7.680 0.003 . . . . . . . 140 L H . 27408 1 183 . 1 1 67 67 LEU CA C 13 52.428 0.026 . . . . . . . 140 L CA . 27408 1 184 . 1 1 67 67 LEU CB C 13 43.835 0.060 . . . . . . . 140 L CB . 27408 1 185 . 1 1 67 67 LEU N N 15 128.087 0.025 . . . . . . . 140 L N . 27408 1 186 . 1 1 69 69 ARG H H 1 9.214 0.000 . . . . . . . 142 R H . 27408 1 187 . 1 1 69 69 ARG CA C 13 56.520 0.010 . . . . . . . 142 R CA . 27408 1 188 . 1 1 69 69 ARG CB C 13 30.242 0.044 . . . . . . . 142 R CB . 27408 1 189 . 1 1 69 69 ARG N N 15 118.020 0.000 . . . . . . . 142 R N . 27408 1 190 . 1 1 70 70 ALA H H 1 8.172 0.001 . . . . . . . 143 A H . 27408 1 191 . 1 1 70 70 ALA CA C 13 55.400 0.011 . . . . . . . 143 A CA . 27408 1 192 . 1 1 70 70 ALA CB C 13 18.333 0.119 . . . . . . . 143 A CB . 27408 1 193 . 1 1 70 70 ALA N N 15 122.706 0.035 . . . . . . . 143 A N . 27408 1 194 . 1 1 71 71 ILE H H 1 8.609 0.002 . . . . . . . 144 I H . 27408 1 195 . 1 1 71 71 ILE CA C 13 59.058 0.010 . . . . . . . 144 I CA . 27408 1 196 . 1 1 71 71 ILE CB C 13 40.120 0.014 . . . . . . . 144 I CB . 27408 1 197 . 1 1 71 71 ILE N N 15 120.785 0.022 . . . . . . . 144 I N . 27408 1 198 . 1 1 72 72 TYR H H 1 8.800 0.001 . . . . . . . 145 Y H . 27408 1 199 . 1 1 72 72 TYR CA C 13 61.607 0.002 . . . . . . . 145 Y CA . 27408 1 200 . 1 1 72 72 TYR CB C 13 39.204 0.007 . . . . . . . 145 Y CB . 27408 1 201 . 1 1 72 72 TYR N N 15 116.535 0.060 . . . . . . . 145 Y N . 27408 1 202 . 1 1 73 73 ARG H H 1 9.043 0.002 . . . . . . . 146 R H . 27408 1 203 . 1 1 73 73 ARG CA C 13 59.616 0.059 . . . . . . . 146 R CA . 27408 1 204 . 1 1 73 73 ARG CB C 13 30.253 0.108 . . . . . . . 146 R CB . 27408 1 205 . 1 1 73 73 ARG N N 15 119.493 0.044 . . . . . . . 146 R N . 27408 1 206 . 1 1 74 74 LYS H H 1 7.963 0.002 . . . . . . . 147 K H . 27408 1 207 . 1 1 74 74 LYS CA C 13 58.745 0.028 . . . . . . . 147 K CA . 27408 1 208 . 1 1 74 74 LYS CB C 13 33.059 0.001 . . . . . . . 147 K CB . 27408 1 209 . 1 1 74 74 LYS N N 15 116.854 0.044 . . . . . . . 147 K N . 27408 1 210 . 1 1 75 75 TYR H H 1 7.800 0.002 . . . . . . . 148 Y H . 27408 1 211 . 1 1 75 75 TYR CA C 13 59.092 0.060 . . . . . . . 148 Y CA . 27408 1 212 . 1 1 75 75 TYR CB C 13 41.115 0.027 . . . . . . . 148 Y CB . 27408 1 213 . 1 1 75 75 TYR N N 15 110.454 0.035 . . . . . . . 148 Y N . 27408 1 214 . 1 1 76 76 ILE H H 1 7.666 0.001 . . . . . . . 149 I H . 27408 1 215 . 1 1 76 76 ILE CA C 13 60.730 0.080 . . . . . . . 149 I CA . 27408 1 216 . 1 1 76 76 ILE CB C 13 36.647 0.007 . . . . . . . 149 I CB . 27408 1 217 . 1 1 76 76 ILE N N 15 117.510 0.071 . . . . . . . 149 I N . 27408 1 218 . 1 1 77 77 LEU H H 1 7.469 0.001 . . . . . . . 150 L H . 27408 1 219 . 1 1 77 77 LEU CA C 13 57.336 0.059 . . . . . . . 150 L CA . 27408 1 220 . 1 1 77 77 LEU CB C 13 42.998 0.024 . . . . . . . 150 L CB . 27408 1 221 . 1 1 77 77 LEU N N 15 120.306 0.034 . . . . . . . 150 L N . 27408 1 222 . 1 1 78 78 ASP H H 1 7.280 0.001 . . . . . . . 151 D H . 27408 1 223 . 1 1 78 78 ASP CA C 13 53.627 0.012 . . . . . . . 151 D CA . 27408 1 224 . 1 1 78 78 ASP CB C 13 39.900 0.013 . . . . . . . 151 D CB . 27408 1 225 . 1 1 78 78 ASP N N 15 114.411 0.018 . . . . . . . 151 D N . 27408 1 226 . 1 1 79 79 ASN H H 1 7.956 0.018 . . . . . . . 152 N H . 27408 1 227 . 1 1 79 79 ASN CA C 13 54.614 0.073 . . . . . . . 152 N CA . 27408 1 228 . 1 1 79 79 ASN CB C 13 37.358 0.025 . . . . . . . 152 N CB . 27408 1 229 . 1 1 79 79 ASN N N 15 120.131 0.043 . . . . . . . 152 N N . 27408 1 230 . 1 1 80 80 ASN H H 1 8.473 0.002 . . . . . . . 153 N H . 27408 1 231 . 1 1 80 80 ASN CA C 13 53.334 0.009 . . . . . . . 153 N CA . 27408 1 232 . 1 1 80 80 ASN CB C 13 38.996 0.019 . . . . . . . 153 N CB . 27408 1 233 . 1 1 80 80 ASN N N 15 119.420 0.035 . . . . . . . 153 N N . 27408 1 234 . 1 1 81 81 GLY H H 1 7.783 0.005 . . . . . . . 154 G H . 27408 1 235 . 1 1 81 81 GLY CA C 13 45.070 0.035 . . . . . . . 154 G CA . 27408 1 236 . 1 1 81 81 GLY N N 15 108.813 0.026 . . . . . . . 154 G N . 27408 1 237 . 1 1 82 82 ILE H H 1 8.663 0.002 . . . . . . . 155 I H . 27408 1 238 . 1 1 82 82 ILE CA C 13 63.010 0.090 . . . . . . . 155 I CA . 27408 1 239 . 1 1 82 82 ILE CB C 13 38.006 0.029 . . . . . . . 155 I CB . 27408 1 240 . 1 1 82 82 ILE N N 15 121.965 0.099 . . . . . . . 155 I N . 27408 1 241 . 1 1 83 83 VAL H H 1 8.736 0.001 . . . . . . . 156 V H . 27408 1 242 . 1 1 83 83 VAL CA C 13 66.605 0.070 . . . . . . . 156 V CA . 27408 1 243 . 1 1 83 83 VAL CB C 13 29.515 0.016 . . . . . . . 156 V CB . 27408 1 244 . 1 1 83 83 VAL N N 15 121.785 0.028 . . . . . . . 156 V N . 27408 1 245 . 1 1 84 84 SER H H 1 7.390 0.001 . . . . . . . 157 S H . 27408 1 246 . 1 1 84 84 SER CA C 13 61.418 0.032 . . . . . . . 157 S CA . 27408 1 247 . 1 1 84 84 SER CB C 13 63.375 0.048 . . . . . . . 157 S CB . 27408 1 248 . 1 1 84 84 SER N N 15 114.614 0.051 . . . . . . . 157 S N . 27408 1 249 . 1 1 85 85 ARG H H 1 7.873 0.002 . . . . . . . 158 R H . 27408 1 250 . 1 1 85 85 ARG CA C 13 58.400 0.010 . . . . . . . 158 R CA . 27408 1 251 . 1 1 85 85 ARG CB C 13 30.691 0.013 . . . . . . . 158 R CB . 27408 1 252 . 1 1 85 85 ARG N N 15 116.593 0.046 . . . . . . . 158 R N . 27408 1 253 . 1 1 86 86 GLN H H 1 7.573 0.001 . . . . . . . 159 Q H . 27408 1 254 . 1 1 86 86 GLN CA C 13 55.164 0.080 . . . . . . . 159 Q CA . 27408 1 255 . 1 1 86 86 GLN CB C 13 29.185 0.050 . . . . . . . 159 Q CB . 27408 1 256 . 1 1 86 86 GLN N N 15 115.598 0.054 . . . . . . . 159 Q N . 27408 1 257 . 1 1 87 87 THR H H 1 7.238 0.002 . . . . . . . 160 T H . 27408 1 258 . 1 1 87 87 THR CA C 13 60.576 0.042 . . . . . . . 160 T CA . 27408 1 259 . 1 1 87 87 THR CB C 13 71.364 0.018 . . . . . . . 160 T CB . 27408 1 260 . 1 1 87 87 THR N N 15 112.486 0.062 . . . . . . . 160 T N . 27408 1 261 . 1 1 88 88 LYS H H 1 9.734 0.007 . . . . . . . 161 K H . 27408 1 262 . 1 1 88 88 LYS CA C 13 55.551 0.035 . . . . . . . 161 K CA . 27408 1 263 . 1 1 88 88 LYS CB C 13 31.170 0.034 . . . . . . . 161 K CB . 27408 1 264 . 1 1 88 88 LYS N N 15 126.016 0.019 . . . . . . . 161 K N . 27408 1 265 . 1 1 90 90 ALA H H 1 8.381 0.012 . . . . . . . 163 A H . 27408 1 266 . 1 1 90 90 ALA CA C 13 55.250 0.007 . . . . . . . 163 A CA . 27408 1 267 . 1 1 90 90 ALA CB C 13 17.669 0.006 . . . . . . . 163 A CB . 27408 1 268 . 1 1 90 90 ALA N N 15 125.632 0.055 . . . . . . . 163 A N . 27408 1 269 . 1 1 91 91 THR H H 1 7.752 0.001 . . . . . . . 164 T H . 27408 1 270 . 1 1 91 91 THR CA C 13 56.172 0.033 . . . . . . . 164 T CA . 27408 1 271 . 1 1 91 91 THR CB C 13 68.815 0.004 . . . . . . . 164 T CB . 27408 1 272 . 1 1 91 91 THR N N 15 114.088 0.024 . . . . . . . 164 T N . 27408 1 273 . 1 1 92 92 LYS H H 1 8.298 0.006 . . . . . . . 165 K H . 27408 1 274 . 1 1 92 92 LYS CA C 13 55.134 0.073 . . . . . . . 165 K CA . 27408 1 275 . 1 1 92 92 LYS CB C 13 32.826 0.053 . . . . . . . 165 K CB . 27408 1 276 . 1 1 92 92 LYS N N 15 124.309 0.059 . . . . . . . 165 K N . 27408 1 277 . 1 1 93 93 SER H H 1 7.522 0.002 . . . . . . . 166 S H . 27408 1 278 . 1 1 93 93 SER CA C 13 58.948 0.033 . . . . . . . 166 S CA . 27408 1 279 . 1 1 93 93 SER CB C 13 63.689 0.006 . . . . . . . 166 S CB . 27408 1 280 . 1 1 93 93 SER N N 15 117.582 0.009 . . . . . . . 166 S N . 27408 1 281 . 1 1 94 94 PHE H H 1 7.974 0.001 . . . . . . . 167 F H . 27408 1 282 . 1 1 94 94 PHE CA C 13 61.110 0.086 . . . . . . . 167 F CA . 27408 1 283 . 1 1 94 94 PHE CB C 13 38.508 0.025 . . . . . . . 167 F CB . 27408 1 284 . 1 1 94 94 PHE N N 15 123.529 0.049 . . . . . . . 167 F N . 27408 1 285 . 1 1 95 95 ILE H H 1 8.003 0.002 . . . . . . . 168 I H . 27408 1 286 . 1 1 95 95 ILE CA C 13 58.626 0.007 . . . . . . . 168 I CA . 27408 1 287 . 1 1 95 95 ILE CB C 13 41.454 0.011 . . . . . . . 168 I CB . 27408 1 288 . 1 1 95 95 ILE N N 15 129.977 0.064 . . . . . . . 168 I N . 27408 1 289 . 1 1 96 96 LYS H H 1 8.208 0.002 . . . . . . . 169 K H . 27408 1 290 . 1 1 96 96 LYS CA C 13 60.200 0.011 . . . . . . . 169 K CA . 27408 1 291 . 1 1 96 96 LYS CB C 13 32.743 0.012 . . . . . . . 169 K CB . 27408 1 292 . 1 1 96 96 LYS N N 15 118.010 0.032 . . . . . . . 169 K N . 27408 1 293 . 1 1 97 97 GLY H H 1 8.012 0.002 . . . . . . . 170 G H . 27408 1 294 . 1 1 97 97 GLY CA C 13 47.244 0.044 . . . . . . . 170 G CA . 27408 1 295 . 1 1 97 97 GLY N N 15 104.973 0.020 . . . . . . . 170 G N . 27408 1 296 . 1 1 98 98 CYS H H 1 7.497 0.003 . . . . . . . 171 C H . 27408 1 297 . 1 1 98 98 CYS CA C 13 64.284 0.021 . . . . . . . 171 C CA . 27408 1 298 . 1 1 98 98 CYS CB C 13 26.242 0.097 . . . . . . . 171 C CB . 27408 1 299 . 1 1 98 98 CYS N N 15 119.500 0.064 . . . . . . . 171 C N . 27408 1 300 . 1 1 99 99 ILE H H 1 7.746 0.001 . . . . . . . 172 I H . 27408 1 301 . 1 1 99 99 ILE CA C 13 63.468 0.018 . . . . . . . 172 I CA . 27408 1 302 . 1 1 99 99 ILE CB C 13 36.210 0.030 . . . . . . . 172 I CB . 27408 1 303 . 1 1 99 99 ILE N N 15 118.426 0.047 . . . . . . . 172 I N . 27408 1 304 . 1 1 101 101 LYS H H 1 9.384 0.004 . . . . . . . 174 K H . 27408 1 305 . 1 1 101 101 LYS CA C 13 59.222 0.027 . . . . . . . 174 K CA . 27408 1 306 . 1 1 101 101 LYS CB C 13 32.070 0.024 . . . . . . . 174 K CB . 27408 1 307 . 1 1 101 101 LYS N N 15 123.578 0.019 . . . . . . . 174 K N . 27408 1 308 . 1 1 102 102 GLN H H 1 7.761 0.003 . . . . . . . 175 Q H . 27408 1 309 . 1 1 102 102 GLN CA C 13 58.905 0.035 . . . . . . . 175 Q CA . 27408 1 310 . 1 1 102 102 GLN CB C 13 28.520 0.025 . . . . . . . 175 Q CB . 27408 1 311 . 1 1 102 102 GLN N N 15 120.967 0.075 . . . . . . . 175 Q N . 27408 1 312 . 1 1 103 103 LEU H H 1 7.524 0.002 . . . . . . . 176 L H . 27408 1 313 . 1 1 103 103 LEU CA C 13 54.602 0.010 . . . . . . . 176 L CA . 27408 1 314 . 1 1 103 103 LEU CB C 13 40.940 0.011 . . . . . . . 176 L CB . 27408 1 315 . 1 1 103 103 LEU N N 15 115.635 0.025 . . . . . . . 176 L N . 27408 1 316 . 1 1 104 104 ILE H H 1 7.911 0.007 . . . . . . . 177 I H . 27408 1 317 . 1 1 104 104 ILE CA C 13 60.811 0.021 . . . . . . . 177 I CA . 27408 1 318 . 1 1 104 104 ILE CB C 13 38.758 0.055 . . . . . . . 177 I CB . 27408 1 319 . 1 1 104 104 ILE N N 15 119.183 0.019 . . . . . . . 177 I N . 27408 1 320 . 1 1 105 105 ASP H H 1 8.434 0.002 . . . . . . . 178 D H . 27408 1 321 . 1 1 105 105 ASP CA C 13 51.834 0.033 . . . . . . . 178 D CA . 27408 1 322 . 1 1 105 105 ASP CB C 13 41.689 0.021 . . . . . . . 178 D CB . 27408 1 323 . 1 1 105 105 ASP N N 15 127.087 0.018 . . . . . . . 178 D N . 27408 1 324 . 1 1 106 106 PRO CA C 13 63.766 0.004 . . . . . . . 179 P CA . 27408 1 325 . 1 1 106 106 PRO CB C 13 32.084 0.010 . . . . . . . 179 P CB . 27408 1 326 . 1 1 107 107 ALA H H 1 8.348 0.001 . . . . . . . 180 A H . 27408 1 327 . 1 1 107 107 ALA CA C 13 53.097 0.050 . . . . . . . 180 A CA . 27408 1 328 . 1 1 107 107 ALA CB C 13 18.775 0.011 . . . . . . . 180 A CB . 27408 1 329 . 1 1 107 107 ALA N N 15 121.703 0.016 . . . . . . . 180 A N . 27408 1 330 . 1 1 108 108 MET H H 1 7.929 0.002 . . . . . . . 181 M H . 27408 1 331 . 1 1 108 108 MET CA C 13 55.506 0.041 . . . . . . . 181 M CA . 27408 1 332 . 1 1 108 108 MET CB C 13 32.443 0.060 . . . . . . . 181 M CB . 27408 1 333 . 1 1 108 108 MET N N 15 117.390 0.034 . . . . . . . 181 M N . 27408 1 334 . 1 1 109 109 PHE H H 1 7.868 0.001 . . . . . . . 182 F H . 27408 1 335 . 1 1 109 109 PHE CA C 13 57.934 0.062 . . . . . . . 182 F CA . 27408 1 336 . 1 1 109 109 PHE CB C 13 39.498 0.023 . . . . . . . 182 F CB . 27408 1 337 . 1 1 109 109 PHE N N 15 120.200 0.030 . . . . . . . 182 F N . 27408 1 338 . 1 1 110 110 ASP H H 1 8.039 0.005 . . . . . . . 183 D H . 27408 1 339 . 1 1 110 110 ASP CA C 13 54.438 0.010 . . . . . . . 183 D CA . 27408 1 340 . 1 1 110 110 ASP CB C 13 41.080 0.021 . . . . . . . 183 D CB . 27408 1 341 . 1 1 110 110 ASP N N 15 123.581 0.021 . . . . . . . 183 D N . 27408 1 342 . 1 1 111 111 GLN H H 1 8.200 0.002 . . . . . . . 184 Q H . 27408 1 343 . 1 1 111 111 GLN CA C 13 56.186 0.053 . . . . . . . 184 Q CA . 27408 1 344 . 1 1 111 111 GLN CB C 13 29.288 0.026 . . . . . . . 184 Q CB . 27408 1 345 . 1 1 111 111 GLN N N 15 120.885 0.043 . . . . . . . 184 Q N . 27408 1 346 . 1 1 112 112 ALA H H 1 8.277 0.003 . . . . . . . 185 A H . 27408 1 347 . 1 1 112 112 ALA CA C 13 52.959 0.079 . . . . . . . 185 A CA . 27408 1 348 . 1 1 112 112 ALA CB C 13 18.961 0.021 . . . . . . . 185 A CB . 27408 1 349 . 1 1 112 112 ALA N N 15 124.288 0.069 . . . . . . . 185 A N . 27408 1 350 . 1 1 113 113 GLN H H 1 8.254 0.005 . . . . . . . 186 Q H . 27408 1 351 . 1 1 113 113 GLN CA C 13 56.081 0.052 . . . . . . . 186 Q CA . 27408 1 352 . 1 1 113 113 GLN CB C 13 29.181 0.016 . . . . . . . 186 Q CB . 27408 1 353 . 1 1 113 113 GLN N N 15 118.784 0.027 . . . . . . . 186 Q N . 27408 1 354 . 1 1 114 114 THR H H 1 8.086 0.005 . . . . . . . 187 T H . 27408 1 355 . 1 1 114 114 THR CA C 13 62.453 0.029 . . . . . . . 187 T CA . 27408 1 356 . 1 1 114 114 THR CB C 13 69.933 0.021 . . . . . . . 187 T CB . 27408 1 357 . 1 1 114 114 THR N N 15 115.007 0.022 . . . . . . . 187 T N . 27408 1 358 . 1 1 115 115 GLU H H 1 8.343 0.008 . . . . . . . 188 E H . 27408 1 359 . 1 1 115 115 GLU CA C 13 56.783 0.001 . . . . . . . 188 E CA . 27408 1 360 . 1 1 115 115 GLU CB C 13 30.209 0.014 . . . . . . . 188 E CB . 27408 1 361 . 1 1 115 115 GLU N N 15 123.207 0.093 . . . . . . . 188 E N . 27408 1 362 . 1 1 116 116 ILE H H 1 8.139 0.004 . . . . . . . 189 I H . 27408 1 363 . 1 1 116 116 ILE CA C 13 61.557 0.037 . . . . . . . 189 I CA . 27408 1 364 . 1 1 116 116 ILE CB C 13 38.564 0.003 . . . . . . . 189 I CB . 27408 1 365 . 1 1 116 116 ILE N N 15 122.187 0.044 . . . . . . . 189 I N . 27408 1 366 . 1 1 117 117 GLN H H 1 8.395 0.001 . . . . . . . 190 Q H . 27408 1 367 . 1 1 117 117 GLN CA C 13 55.895 0.028 . . . . . . . 190 Q CA . 27408 1 368 . 1 1 117 117 GLN CB C 13 29.323 0.050 . . . . . . . 190 Q CB . 27408 1 369 . 1 1 117 117 GLN N N 15 124.706 0.039 . . . . . . . 190 Q N . 27408 1 370 . 1 1 118 118 ALA H H 1 8.351 0.004 . . . . . . . 191 A H . 27408 1 371 . 1 1 118 118 ALA CA C 13 52.505 0.023 . . . . . . . 191 A CA . 27408 1 372 . 1 1 118 118 ALA CB C 13 19.180 0.013 . . . . . . . 191 A CB . 27408 1 373 . 1 1 118 118 ALA N N 15 125.588 0.014 . . . . . . . 191 A N . 27408 1 374 . 1 1 119 119 THR H H 1 7.832 0.012 . . . . . . . 192 T H . 27408 1 375 . 1 1 119 119 THR CA C 13 59.322 0.047 . . . . . . . 192 T CA . 27408 1 376 . 1 1 119 119 THR CB C 13 67.810 0.072 . . . . . . . 192 T CB . 27408 1 377 . 1 1 119 119 THR N N 15 118.391 0.096 . . . . . . . 192 T N . 27408 1 378 . 1 1 120 120 MET H H 1 7.738 0.016 . . . . . . . 193 M H . 27408 1 379 . 1 1 120 120 MET CA C 13 59.436 0.093 . . . . . . . 193 M CA . 27408 1 380 . 1 1 120 120 MET CB C 13 32.330 0.010 . . . . . . . 193 M CB . 27408 1 381 . 1 1 120 120 MET N N 15 126.455 0.115 . . . . . . . 193 M N . 27408 1 382 . 1 1 121 121 GLU H H 1 8.526 0.001 . . . . . . . 194 E H . 27408 1 383 . 1 1 121 121 GLU CA C 13 60.523 0.038 . . . . . . . 194 E CA . 27408 1 384 . 1 1 121 121 GLU CB C 13 29.786 0.021 . . . . . . . 194 E CB . 27408 1 385 . 1 1 121 121 GLU N N 15 118.689 0.038 . . . . . . . 194 E N . 27408 1 386 . 1 1 122 122 GLU H H 1 8.311 0.003 . . . . . . . 195 E H . 27408 1 387 . 1 1 122 122 GLU CA C 13 57.897 0.010 . . . . . . . 195 E CA . 27408 1 388 . 1 1 122 122 GLU CB C 13 30.820 0.092 . . . . . . . 195 E CB . 27408 1 389 . 1 1 122 122 GLU N N 15 114.331 0.061 . . . . . . . 195 E N . 27408 1 390 . 1 1 123 123 ASN H H 1 8.004 0.005 . . . . . . . 196 N H . 27408 1 391 . 1 1 123 123 ASN CA C 13 54.643 0.044 . . . . . . . 196 N CA . 27408 1 392 . 1 1 123 123 ASN CB C 13 41.092 0.018 . . . . . . . 196 N CB . 27408 1 393 . 1 1 123 123 ASN N N 15 115.062 0.054 . . . . . . . 196 N N . 27408 1 394 . 1 1 124 124 THR H H 1 8.130 0.001 . . . . . . . 197 T H . 27408 1 395 . 1 1 124 124 THR CA C 13 66.634 0.046 . . . . . . . 197 T CA . 27408 1 396 . 1 1 124 124 THR CB C 13 69.491 0.020 . . . . . . . 197 T CB . 27408 1 397 . 1 1 124 124 THR N N 15 116.107 0.012 . . . . . . . 197 T N . 27408 1 398 . 1 1 127 127 SER H H 1 8.469 0.003 . . . . . . . 200 S H . 27408 1 399 . 1 1 127 127 SER CB C 13 62.526 0.011 . . . . . . . 200 S CB . 27408 1 400 . 1 1 127 127 SER N N 15 114.110 0.028 . . . . . . . 200 S N . 27408 1 401 . 1 1 128 128 PHE H H 1 8.233 0.003 . . . . . . . 201 F H . 27408 1 402 . 1 1 128 128 PHE CA C 13 59.093 0.087 . . . . . . . 201 F CA . 27408 1 403 . 1 1 128 128 PHE CB C 13 38.641 0.056 . . . . . . . 201 F CB . 27408 1 404 . 1 1 128 128 PHE N N 15 126.405 0.070 . . . . . . . 201 F N . 27408 1 405 . 1 1 129 129 LEU H H 1 7.328 0.002 . . . . . . . 202 L H . 27408 1 406 . 1 1 129 129 LEU CA C 13 56.428 0.042 . . . . . . . 202 L CA . 27408 1 407 . 1 1 129 129 LEU CB C 13 41.542 0.023 . . . . . . . 202 L CB . 27408 1 408 . 1 1 129 129 LEU N N 15 118.025 0.026 . . . . . . . 202 L N . 27408 1 409 . 1 1 130 130 LYS H H 1 8.509 0.003 . . . . . . . 203 K H . 27408 1 410 . 1 1 130 130 LYS CA C 13 59.248 0.052 . . . . . . . 203 K CA . 27408 1 411 . 1 1 130 130 LYS CB C 13 32.051 0.037 . . . . . . . 203 K CB . 27408 1 412 . 1 1 130 130 LYS N N 15 119.357 0.056 . . . . . . . 203 K N . 27408 1 413 . 1 1 131 131 SER H H 1 8.336 0.002 . . . . . . . 204 S H . 27408 1 414 . 1 1 131 131 SER CA C 13 58.702 0.022 . . . . . . . 204 S CA . 27408 1 415 . 1 1 131 131 SER CB C 13 65.715 0.034 . . . . . . . 204 S CB . 27408 1 416 . 1 1 131 131 SER N N 15 120.594 0.032 . . . . . . . 204 S N . 27408 1 417 . 1 1 132 132 ASP H H 1 8.645 0.001 . . . . . . . 205 D H . 27408 1 418 . 1 1 132 132 ASP CA C 13 56.103 0.050 . . . . . . . 205 D CA . 27408 1 419 . 1 1 132 132 ASP CB C 13 39.982 0.090 . . . . . . . 205 D CB . 27408 1 420 . 1 1 132 132 ASP N N 15 121.093 0.034 . . . . . . . 205 D N . 27408 1 421 . 1 1 133 133 ILE H H 1 7.592 0.001 . . . . . . . 206 I H . 27408 1 422 . 1 1 133 133 ILE CA C 13 62.485 0.096 . . . . . . . 206 I CA . 27408 1 423 . 1 1 133 133 ILE CB C 13 38.316 0.004 . . . . . . . 206 I CB . 27408 1 424 . 1 1 133 133 ILE N N 15 117.233 0.050 . . . . . . . 206 I N . 27408 1 425 . 1 1 134 134 TYR H H 1 7.235 0.002 . . . . . . . 207 Y H . 27408 1 426 . 1 1 134 134 TYR CA C 13 59.088 0.030 . . . . . . . 207 Y CA . 27408 1 427 . 1 1 134 134 TYR CB C 13 39.316 0.011 . . . . . . . 207 Y CB . 27408 1 428 . 1 1 134 134 TYR N N 15 120.317 0.034 . . . . . . . 207 Y N . 27408 1 429 . 1 1 135 135 LEU H H 1 7.461 0.002 . . . . . . . 208 L H . 27408 1 430 . 1 1 135 135 LEU CA C 13 58.613 0.087 . . . . . . . 208 L CA . 27408 1 431 . 1 1 135 135 LEU CB C 13 42.829 0.062 . . . . . . . 208 L CB . 27408 1 432 . 1 1 135 135 LEU N N 15 120.966 0.045 . . . . . . . 208 L N . 27408 1 stop_ save_