data_50217 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50217 _Entry.Title ; Solution structure of Mincle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-25 _Entry.Accession_date 2020-03-25 _Entry.Last_release_date 2020-03-26 _Entry.Original_release_date 2020-03-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Atsushi Furukawa . . . 0000-0003-1281-2252 50217 2 Yusuke Shuchi . . . . 50217 3 Misuzu Kagoshima . . . . 50217 4 Risa Ikeno . . . . 50217 5 Hiroyuki Kumeta . . . . 50217 6 Sho Yamasaki . . . 0000-0002-5184-6917 50217 7 Takanori Matsumaru . . . 0000-0003-4022-2874 50217 8 Takashi Saitoh . . . . 50217 9 Katsumi Maenaka . . . 0000-0002-5459-521X 50217 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50217 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 262 50217 '15N chemical shifts' 136 50217 '1H chemical shifts' 136 50217 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 . . 2024-03-08 2020-03-25 update BMRB 'update entry citation' 50217 1 . . 2023-06-08 2020-03-25 original author 'original release' 50217 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 3WH2 . 50217 PDB 3WH3 . 50217 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50217 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37348496 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for plastic glycolipid recognition of the C-type lectin Mincle ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 31 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 1077 _Citation.Page_last 1085 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Atsushi Furukawa A. . . . 50217 1 2 Yusuke Shuchi Y. . . . 50217 1 3 Jiaqi Wang J. . . . 50217 1 4 'Pablo Adrian' Guillen-Poza P. A. . . 50217 1 5 Shigenari Ishizuka S. . . . 50217 1 6 Misuzu Kagoshima M. . . . 50217 1 7 Risa Ikeno R. . . . 50217 1 8 Hiroyuki Kumeta H. . . . 50217 1 9 Sho Yamasaki S. . . . 50217 1 10 Takanori Matsumaru T. . . . 50217 1 11 Takashi Saitoh T. . . . 50217 1 12 Katsumi Maenaka K. . . . 50217 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50217 _Assembly.ID 1 _Assembly.Name humanMincle _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 humanMincle 1 $entity_1 . . yes native no no . . . 50217 1 2 'Ca, ion 1' 2 $entity_CA . . no native no no . . . 50217 1 3 'Ca, ion 2' 2 $entity_CA . . no native no no . . . 50217 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 50217 1 2 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 132 132 SG . . . . . . . . . . . . 50217 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50217 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSVKNCCPLNWEYFQSSCYF FSTDTKSWALSLKNCSAMGA HLVVINSQEEQEFLSYKKPK MREFFIGLSDQVVEGQWQWV DGTPLTKSLSFWDVGEPNNI ATLEDCATMRDSSNPRQNWN DVTCFLNYFRICEMVGINPL NKGKSL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 74 GLY . 50217 1 2 75 SER . 50217 1 3 76 VAL . 50217 1 4 77 LYS . 50217 1 5 78 ASN . 50217 1 6 79 CYS . 50217 1 7 80 CYS . 50217 1 8 81 PRO . 50217 1 9 82 LEU . 50217 1 10 83 ASN . 50217 1 11 84 TRP . 50217 1 12 85 GLU . 50217 1 13 86 TYR . 50217 1 14 87 PHE . 50217 1 15 88 GLN . 50217 1 16 89 SER . 50217 1 17 90 SER . 50217 1 18 91 CYS . 50217 1 19 92 TYR . 50217 1 20 93 PHE . 50217 1 21 94 PHE . 50217 1 22 95 SER . 50217 1 23 96 THR . 50217 1 24 97 ASP . 50217 1 25 98 THR . 50217 1 26 99 LYS . 50217 1 27 100 SER . 50217 1 28 101 TRP . 50217 1 29 102 ALA . 50217 1 30 103 LEU . 50217 1 31 104 SER . 50217 1 32 105 LEU . 50217 1 33 106 LYS . 50217 1 34 107 ASN . 50217 1 35 108 CYS . 50217 1 36 109 SER . 50217 1 37 110 ALA . 50217 1 38 111 MET . 50217 1 39 112 GLY . 50217 1 40 113 ALA . 50217 1 41 114 HIS . 50217 1 42 115 LEU . 50217 1 43 116 VAL . 50217 1 44 117 VAL . 50217 1 45 118 ILE . 50217 1 46 119 ASN . 50217 1 47 120 SER . 50217 1 48 121 GLN . 50217 1 49 122 GLU . 50217 1 50 123 GLU . 50217 1 51 124 GLN . 50217 1 52 125 GLU . 50217 1 53 126 PHE . 50217 1 54 127 LEU . 50217 1 55 128 SER . 50217 1 56 129 TYR . 50217 1 57 130 LYS . 50217 1 58 131 LYS . 50217 1 59 132 PRO . 50217 1 60 133 LYS . 50217 1 61 134 MET . 50217 1 62 135 ARG . 50217 1 63 136 GLU . 50217 1 64 137 PHE . 50217 1 65 138 PHE . 50217 1 66 139 ILE . 50217 1 67 140 GLY . 50217 1 68 141 LEU . 50217 1 69 142 SER . 50217 1 70 143 ASP . 50217 1 71 144 GLN . 50217 1 72 145 VAL . 50217 1 73 146 VAL . 50217 1 74 147 GLU . 50217 1 75 148 GLY . 50217 1 76 149 GLN . 50217 1 77 150 TRP . 50217 1 78 151 GLN . 50217 1 79 152 TRP . 50217 1 80 153 VAL . 50217 1 81 154 ASP . 50217 1 82 155 GLY . 50217 1 83 156 THR . 50217 1 84 157 PRO . 50217 1 85 158 LEU . 50217 1 86 159 THR . 50217 1 87 160 LYS . 50217 1 88 161 SER . 50217 1 89 162 LEU . 50217 1 90 163 SER . 50217 1 91 164 PHE . 50217 1 92 165 TRP . 50217 1 93 166 ASP . 50217 1 94 167 VAL . 50217 1 95 168 GLY . 50217 1 96 169 GLU . 50217 1 97 170 PRO . 50217 1 98 171 ASN . 50217 1 99 172 ASN . 50217 1 100 173 ILE . 50217 1 101 174 ALA . 50217 1 102 175 THR . 50217 1 103 176 LEU . 50217 1 104 177 GLU . 50217 1 105 178 ASP . 50217 1 106 179 CYS . 50217 1 107 180 ALA . 50217 1 108 181 THR . 50217 1 109 182 MET . 50217 1 110 183 ARG . 50217 1 111 184 ASP . 50217 1 112 185 SER . 50217 1 113 186 SER . 50217 1 114 187 ASN . 50217 1 115 188 PRO . 50217 1 116 189 ARG . 50217 1 117 190 GLN . 50217 1 118 191 ASN . 50217 1 119 192 TRP . 50217 1 120 193 ASN . 50217 1 121 194 ASP . 50217 1 122 195 VAL . 50217 1 123 196 THR . 50217 1 124 197 CYS . 50217 1 125 198 PHE . 50217 1 126 199 LEU . 50217 1 127 200 ASN . 50217 1 128 201 TYR . 50217 1 129 202 PHE . 50217 1 130 203 ARG . 50217 1 131 204 ILE . 50217 1 132 205 CYS . 50217 1 133 206 GLU . 50217 1 134 207 MET . 50217 1 135 208 VAL . 50217 1 136 209 GLY . 50217 1 137 210 ILE . 50217 1 138 211 ASN . 50217 1 139 212 PRO . 50217 1 140 213 LEU . 50217 1 141 214 ASN . 50217 1 142 215 LYS . 50217 1 143 216 GLY . 50217 1 144 217 LYS . 50217 1 145 218 SER . 50217 1 146 219 LEU . 50217 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 50217 1 . SER 2 2 50217 1 . VAL 3 3 50217 1 . LYS 4 4 50217 1 . ASN 5 5 50217 1 . CYS 6 6 50217 1 . CYS 7 7 50217 1 . PRO 8 8 50217 1 . LEU 9 9 50217 1 . ASN 10 10 50217 1 . TRP 11 11 50217 1 . GLU 12 12 50217 1 . TYR 13 13 50217 1 . PHE 14 14 50217 1 . GLN 15 15 50217 1 . SER 16 16 50217 1 . SER 17 17 50217 1 . CYS 18 18 50217 1 . TYR 19 19 50217 1 . PHE 20 20 50217 1 . PHE 21 21 50217 1 . SER 22 22 50217 1 . THR 23 23 50217 1 . ASP 24 24 50217 1 . THR 25 25 50217 1 . LYS 26 26 50217 1 . SER 27 27 50217 1 . TRP 28 28 50217 1 . ALA 29 29 50217 1 . LEU 30 30 50217 1 . SER 31 31 50217 1 . LEU 32 32 50217 1 . LYS 33 33 50217 1 . ASN 34 34 50217 1 . CYS 35 35 50217 1 . SER 36 36 50217 1 . ALA 37 37 50217 1 . MET 38 38 50217 1 . GLY 39 39 50217 1 . ALA 40 40 50217 1 . HIS 41 41 50217 1 . LEU 42 42 50217 1 . VAL 43 43 50217 1 . VAL 44 44 50217 1 . ILE 45 45 50217 1 . ASN 46 46 50217 1 . SER 47 47 50217 1 . GLN 48 48 50217 1 . GLU 49 49 50217 1 . GLU 50 50 50217 1 . GLN 51 51 50217 1 . GLU 52 52 50217 1 . PHE 53 53 50217 1 . LEU 54 54 50217 1 . SER 55 55 50217 1 . TYR 56 56 50217 1 . LYS 57 57 50217 1 . LYS 58 58 50217 1 . PRO 59 59 50217 1 . LYS 60 60 50217 1 . MET 61 61 50217 1 . ARG 62 62 50217 1 . GLU 63 63 50217 1 . PHE 64 64 50217 1 . PHE 65 65 50217 1 . ILE 66 66 50217 1 . GLY 67 67 50217 1 . LEU 68 68 50217 1 . SER 69 69 50217 1 . ASP 70 70 50217 1 . GLN 71 71 50217 1 . VAL 72 72 50217 1 . VAL 73 73 50217 1 . GLU 74 74 50217 1 . GLY 75 75 50217 1 . GLN 76 76 50217 1 . TRP 77 77 50217 1 . GLN 78 78 50217 1 . TRP 79 79 50217 1 . VAL 80 80 50217 1 . ASP 81 81 50217 1 . GLY 82 82 50217 1 . THR 83 83 50217 1 . PRO 84 84 50217 1 . LEU 85 85 50217 1 . THR 86 86 50217 1 . LYS 87 87 50217 1 . SER 88 88 50217 1 . LEU 89 89 50217 1 . SER 90 90 50217 1 . PHE 91 91 50217 1 . TRP 92 92 50217 1 . ASP 93 93 50217 1 . VAL 94 94 50217 1 . GLY 95 95 50217 1 . GLU 96 96 50217 1 . PRO 97 97 50217 1 . ASN 98 98 50217 1 . ASN 99 99 50217 1 . ILE 100 100 50217 1 . ALA 101 101 50217 1 . THR 102 102 50217 1 . LEU 103 103 50217 1 . GLU 104 104 50217 1 . ASP 105 105 50217 1 . CYS 106 106 50217 1 . ALA 107 107 50217 1 . THR 108 108 50217 1 . MET 109 109 50217 1 . ARG 110 110 50217 1 . ASP 111 111 50217 1 . SER 112 112 50217 1 . SER 113 113 50217 1 . ASN 114 114 50217 1 . PRO 115 115 50217 1 . ARG 116 116 50217 1 . GLN 117 117 50217 1 . ASN 118 118 50217 1 . TRP 119 119 50217 1 . ASN 120 120 50217 1 . ASP 121 121 50217 1 . VAL 122 122 50217 1 . THR 123 123 50217 1 . CYS 124 124 50217 1 . PHE 125 125 50217 1 . LEU 126 126 50217 1 . ASN 127 127 50217 1 . TYR 128 128 50217 1 . PHE 129 129 50217 1 . ARG 130 130 50217 1 . ILE 131 131 50217 1 . CYS 132 132 50217 1 . GLU 133 133 50217 1 . MET 134 134 50217 1 . VAL 135 135 50217 1 . GLY 136 136 50217 1 . ILE 137 137 50217 1 . ASN 138 138 50217 1 . PRO 139 139 50217 1 . LEU 140 140 50217 1 . ASN 141 141 50217 1 . LYS 142 142 50217 1 . GLY 143 143 50217 1 . LYS 144 144 50217 1 . SER 145 145 50217 1 . LEU 146 146 50217 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 50217 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 50217 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 50217 2 CA 'Three letter code' 50217 2 stop_ 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 1 CA $chem_comp_CA 50217 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50217 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50217 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50217 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET22b . . . 50217 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 50217 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 50217 CA InChI=1S/Ca/q+2 InChI InChI 1.03 50217 CA [Ca++] SMILES CACTVS 3.341 50217 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 50217 CA [Ca+2] SMILES ACDLabs 10.04 50217 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 50217 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50217 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 50217 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50217 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50217 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50217 _Sample.ID 1 _Sample.Name humanMincle _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM HEPES (pH7.0), 20 mM CaCl2, 0.5 M Non-detergent sulfobetaine (NDSB)-195 buffer.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 humanMincle '[U-98% 15N]' . . 1 $entity_1 . . 605 . . uM . . . . 50217 1 2 humanMincle '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 605 . . uM . . . . 50217 1 3 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 50217 1 4 CaCl2 'natural abundance' . . . . . . 20 . . mM . . . . 50217 1 5 (NDSB)-195 'natural abundance' . . . . . . 0.5 . . M . . . . 50217 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 50217 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 50217 1 pH 7.0 . pH 50217 1 pressure 1 . atm 50217 1 temperature 298 . K 50217 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50217 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50217 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50217 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50217 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50217 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50217 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50217 _Software.ID 4 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50217 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50217 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 950' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50217 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50217 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50217 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50217 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50217 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50217 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50217 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 50217 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50217 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50217 1 2 '3D CBCA(CO)NH' . . . 50217 1 3 '3D HNCACB' . . . 50217 1 4 '3D HN(CO)CA' . . . 50217 1 5 '3D HNCO' . . . 50217 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50217 1 2 $software_2 . . 50217 1 3 $software_3 . . 50217 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER H H 1 8.631 0.001 . . . . . . . 75 S H . 50217 1 2 . 1 . 1 2 2 SER CA C 13 58.248 0.003 . . . . . . . 75 S CA . 50217 1 3 . 1 . 1 2 2 SER CB C 13 64.154 0.011 . . . . . . . 75 S CB . 50217 1 4 . 1 . 1 2 2 SER N N 15 115.625 0.003 . . . . . . . 75 S N . 50217 1 5 . 1 . 1 3 3 VAL H H 1 8.307 0.000 . . . . . . . 76 V H . 50217 1 6 . 1 . 1 3 3 VAL CA C 13 62.355 0.012 . . . . . . . 76 V CA . 50217 1 7 . 1 . 1 3 3 VAL CB C 13 32.644 0.002 . . . . . . . 76 V CB . 50217 1 8 . 1 . 1 3 3 VAL N N 15 121.765 0.009 . . . . . . . 76 V N . 50217 1 9 . 1 . 1 4 4 LYS H H 1 8.359 0.001 . . . . . . . 77 K H . 50217 1 10 . 1 . 1 4 4 LYS CA C 13 56.316 0.001 . . . . . . . 77 K CA . 50217 1 11 . 1 . 1 4 4 LYS CB C 13 33.133 0.035 . . . . . . . 77 K CB . 50217 1 12 . 1 . 1 4 4 LYS N N 15 125.052 0.009 . . . . . . . 77 K N . 50217 1 13 . 1 . 1 5 5 ASN H H 1 8.227 0.000 . . . . . . . 78 N H . 50217 1 14 . 1 . 1 5 5 ASN CA C 13 53.100 0.012 . . . . . . . 78 N CA . 50217 1 15 . 1 . 1 5 5 ASN CB C 13 38.922 0.011 . . . . . . . 78 N CB . 50217 1 16 . 1 . 1 5 5 ASN N N 15 118.696 0.011 . . . . . . . 78 N N . 50217 1 17 . 1 . 1 6 6 CYS H H 1 8.379 0.001 . . . . . . . 79 C H . 50217 1 18 . 1 . 1 6 6 CYS CA C 13 56.075 0.036 . . . . . . . 79 C CA . 50217 1 19 . 1 . 1 6 6 CYS CB C 13 41.395 0.013 . . . . . . . 79 C CB . 50217 1 20 . 1 . 1 6 6 CYS N N 15 116.865 0.010 . . . . . . . 79 C N . 50217 1 21 . 1 . 1 7 7 CYS H H 1 8.148 0.001 . . . . . . . 80 C H . 50217 1 22 . 1 . 1 7 7 CYS CA C 13 51.715 0.000 . . . . . . . 80 C CA . 50217 1 23 . 1 . 1 7 7 CYS CB C 13 40.107 0.000 . . . . . . . 80 C CB . 50217 1 24 . 1 . 1 7 7 CYS N N 15 117.407 0.043 . . . . . . . 80 C N . 50217 1 25 . 1 . 1 9 9 LEU H H 1 8.229 0.000 . . . . . . . 82 L H . 50217 1 26 . 1 . 1 9 9 LEU CA C 13 56.868 0.017 . . . . . . . 82 L CA . 50217 1 27 . 1 . 1 9 9 LEU CB C 13 42.139 0.001 . . . . . . . 82 L CB . 50217 1 28 . 1 . 1 9 9 LEU N N 15 121.845 0.035 . . . . . . . 82 L N . 50217 1 29 . 1 . 1 10 10 ASN H H 1 9.083 0.001 . . . . . . . 83 N H . 50217 1 30 . 1 . 1 10 10 ASN CA C 13 56.335 0.045 . . . . . . . 83 N CA . 50217 1 31 . 1 . 1 10 10 ASN CB C 13 37.263 0.006 . . . . . . . 83 N CB . 50217 1 32 . 1 . 1 10 10 ASN N N 15 115.056 0.025 . . . . . . . 83 N N . 50217 1 33 . 1 . 1 11 11 TRP H H 1 8.457 0.002 . . . . . . . 84 W H . 50217 1 34 . 1 . 1 11 11 TRP CA C 13 57.418 0.029 . . . . . . . 84 W CA . 50217 1 35 . 1 . 1 11 11 TRP CB C 13 29.666 0.003 . . . . . . . 84 W CB . 50217 1 36 . 1 . 1 11 11 TRP N N 15 120.405 0.024 . . . . . . . 84 W N . 50217 1 37 . 1 . 1 12 12 GLU H H 1 9.986 0.001 . . . . . . . 85 E H . 50217 1 38 . 1 . 1 12 12 GLU CA C 13 55.067 0.012 . . . . . . . 85 E CA . 50217 1 39 . 1 . 1 12 12 GLU CB C 13 32.121 0.007 . . . . . . . 85 E CB . 50217 1 40 . 1 . 1 12 12 GLU N N 15 121.105 0.028 . . . . . . . 85 E N . 50217 1 41 . 1 . 1 13 13 TYR H H 1 9.007 0.001 . . . . . . . 86 Y H . 50217 1 42 . 1 . 1 13 13 TYR CA C 13 58.061 0.030 . . . . . . . 86 Y CA . 50217 1 43 . 1 . 1 13 13 TYR CB C 13 41.118 0.009 . . . . . . . 86 Y CB . 50217 1 44 . 1 . 1 13 13 TYR N N 15 123.966 0.022 . . . . . . . 86 Y N . 50217 1 45 . 1 . 1 14 14 PHE H H 1 8.382 0.001 . . . . . . . 87 F H . 50217 1 46 . 1 . 1 14 14 PHE CA C 13 58.942 0.033 . . . . . . . 87 F CA . 50217 1 47 . 1 . 1 14 14 PHE CB C 13 40.461 0.057 . . . . . . . 87 F CB . 50217 1 48 . 1 . 1 14 14 PHE N N 15 126.635 0.034 . . . . . . . 87 F N . 50217 1 49 . 1 . 1 15 15 GLN H H 1 8.297 0.002 . . . . . . . 88 Q H . 50217 1 50 . 1 . 1 15 15 GLN CA C 13 57.606 0.027 . . . . . . . 88 Q CA . 50217 1 51 . 1 . 1 15 15 GLN CB C 13 26.973 0.000 . . . . . . . 88 Q CB . 50217 1 52 . 1 . 1 15 15 GLN N N 15 124.895 0.014 . . . . . . . 88 Q N . 50217 1 53 . 1 . 1 16 16 SER H H 1 7.281 0.001 . . . . . . . 89 S H . 50217 1 54 . 1 . 1 16 16 SER CA C 13 60.405 0.015 . . . . . . . 89 S CA . 50217 1 55 . 1 . 1 16 16 SER CB C 13 62.588 0.066 . . . . . . . 89 S CB . 50217 1 56 . 1 . 1 16 16 SER N N 15 108.128 0.040 . . . . . . . 89 S N . 50217 1 57 . 1 . 1 17 17 SER H H 1 8.029 0.001 . . . . . . . 90 S H . 50217 1 58 . 1 . 1 17 17 SER CA C 13 57.779 0.061 . . . . . . . 90 S CA . 50217 1 59 . 1 . 1 17 17 SER CB C 13 67.204 0.019 . . . . . . . 90 S CB . 50217 1 60 . 1 . 1 17 17 SER N N 15 118.253 0.027 . . . . . . . 90 S N . 50217 1 61 . 1 . 1 18 18 CYS H H 1 8.943 0.005 . . . . . . . 91 C H . 50217 1 62 . 1 . 1 18 18 CYS CA C 13 53.383 0.029 . . . . . . . 91 C CA . 50217 1 63 . 1 . 1 18 18 CYS CB C 13 44.397 0.047 . . . . . . . 91 C CB . 50217 1 64 . 1 . 1 18 18 CYS N N 15 117.641 0.026 . . . . . . . 91 C N . 50217 1 65 . 1 . 1 19 19 TYR H H 1 10.117 0.001 . . . . . . . 92 Y H . 50217 1 66 . 1 . 1 19 19 TYR CA C 13 57.663 0.033 . . . . . . . 92 Y CA . 50217 1 67 . 1 . 1 19 19 TYR CB C 13 42.361 0.034 . . . . . . . 92 Y CB . 50217 1 68 . 1 . 1 19 19 TYR N N 15 121.319 0.047 . . . . . . . 92 Y N . 50217 1 69 . 1 . 1 20 20 PHE H H 1 8.461 0.001 . . . . . . . 93 F H . 50217 1 70 . 1 . 1 20 20 PHE CA C 13 54.974 0.010 . . . . . . . 93 F CA . 50217 1 71 . 1 . 1 20 20 PHE CB C 13 40.859 0.014 . . . . . . . 93 F CB . 50217 1 72 . 1 . 1 20 20 PHE N N 15 124.517 0.021 . . . . . . . 93 F N . 50217 1 73 . 1 . 1 21 21 PHE H H 1 8.243 0.003 . . . . . . . 94 F H . 50217 1 74 . 1 . 1 21 21 PHE CA C 13 55.969 0.017 . . . . . . . 94 F CA . 50217 1 75 . 1 . 1 21 21 PHE CB C 13 38.314 0.063 . . . . . . . 94 F CB . 50217 1 76 . 1 . 1 21 21 PHE N N 15 125.917 0.048 . . . . . . . 94 F N . 50217 1 77 . 1 . 1 22 22 SER H H 1 8.930 0.003 . . . . . . . 95 S H . 50217 1 78 . 1 . 1 22 22 SER CA C 13 59.882 0.038 . . . . . . . 95 S CA . 50217 1 79 . 1 . 1 22 22 SER CB C 13 65.397 0.014 . . . . . . . 95 S CB . 50217 1 80 . 1 . 1 22 22 SER N N 15 119.474 0.048 . . . . . . . 95 S N . 50217 1 81 . 1 . 1 23 23 THR H H 1 9.003 0.003 . . . . . . . 96 T H . 50217 1 82 . 1 . 1 23 23 THR CA C 13 61.188 0.020 . . . . . . . 96 T CA . 50217 1 83 . 1 . 1 23 23 THR CB C 13 69.259 0.006 . . . . . . . 96 T CB . 50217 1 84 . 1 . 1 23 23 THR N N 15 124.803 9.633 . . . . . . . 96 T N . 50217 1 85 . 1 . 1 24 24 ASP H H 1 8.151 0.001 . . . . . . . 97 D H . 50217 1 86 . 1 . 1 24 24 ASP CA C 13 51.246 0.026 . . . . . . . 97 D CA . 50217 1 87 . 1 . 1 24 24 ASP CB C 13 43.189 0.003 . . . . . . . 97 D CB . 50217 1 88 . 1 . 1 24 24 ASP N N 15 120.191 0.014 . . . . . . . 97 D N . 50217 1 89 . 1 . 1 25 25 THR H H 1 8.153 0.003 . . . . . . . 98 T H . 50217 1 90 . 1 . 1 25 25 THR CA C 13 58.391 0.014 . . . . . . . 98 T CA . 50217 1 91 . 1 . 1 25 25 THR CB C 13 71.198 0.006 . . . . . . . 98 T CB . 50217 1 92 . 1 . 1 25 25 THR N N 15 109.625 0.004 . . . . . . . 98 T N . 50217 1 93 . 1 . 1 26 26 LYS H H 1 8.416 0.002 . . . . . . . 99 K H . 50217 1 94 . 1 . 1 26 26 LYS CA C 13 55.284 0.058 . . . . . . . 99 K CA . 50217 1 95 . 1 . 1 26 26 LYS CB C 13 38.987 0.032 . . . . . . . 99 K CB . 50217 1 96 . 1 . 1 26 26 LYS N N 15 119.423 0.033 . . . . . . . 99 K N . 50217 1 97 . 1 . 1 27 27 SER H H 1 7.933 0.002 . . . . . . . 100 S H . 50217 1 98 . 1 . 1 27 27 SER CA C 13 57.934 0.000 . . . . . . . 100 S CA . 50217 1 99 . 1 . 1 27 27 SER CB C 13 65.231 0.000 . . . . . . . 100 S CB . 50217 1 100 . 1 . 1 27 27 SER N N 15 114.755 0.016 . . . . . . . 100 S N . 50217 1 101 . 1 . 1 29 29 ALA H H 1 9.496 0.000 . . . . . . . 102 A H . 50217 1 102 . 1 . 1 29 29 ALA CA C 13 55.733 0.029 . . . . . . . 102 A CA . 50217 1 103 . 1 . 1 29 29 ALA CB C 13 18.391 0.017 . . . . . . . 102 A CB . 50217 1 104 . 1 . 1 29 29 ALA N N 15 119.842 0.020 . . . . . . . 102 A N . 50217 1 105 . 1 . 1 30 30 LEU H H 1 7.427 0.000 . . . . . . . 103 L H . 50217 1 106 . 1 . 1 30 30 LEU CA C 13 56.861 0.000 . . . . . . . 103 L CA . 50217 1 107 . 1 . 1 30 30 LEU CB C 13 41.913 0.000 . . . . . . . 103 L CB . 50217 1 108 . 1 . 1 30 30 LEU N N 15 115.704 0.009 . . . . . . . 103 L N . 50217 1 109 . 1 . 1 31 31 SER H H 1 8.744 0.001 . . . . . . . 104 S H . 50217 1 110 . 1 . 1 31 31 SER CA C 13 63.772 0.000 . . . . . . . 104 S CA . 50217 1 111 . 1 . 1 31 31 SER CB C 13 62.172 0.000 . . . . . . . 104 S CB . 50217 1 112 . 1 . 1 31 31 SER N N 15 122.423 0.000 . . . . . . . 104 S N . 50217 1 113 . 1 . 1 32 32 LEU H H 1 8.343 0.000 . . . . . . . 105 L H . 50217 1 114 . 1 . 1 32 32 LEU CA C 13 59.012 0.096 . . . . . . . 105 L CA . 50217 1 115 . 1 . 1 32 32 LEU CB C 13 42.474 0.073 . . . . . . . 105 L CB . 50217 1 116 . 1 . 1 32 32 LEU N N 15 124.210 0.008 . . . . . . . 105 L N . 50217 1 117 . 1 . 1 33 33 LYS H H 1 7.207 0.002 . . . . . . . 106 K H . 50217 1 118 . 1 . 1 33 33 LYS CA C 13 59.009 0.038 . . . . . . . 106 K CA . 50217 1 119 . 1 . 1 33 33 LYS CB C 13 32.828 0.002 . . . . . . . 106 K CB . 50217 1 120 . 1 . 1 33 33 LYS N N 15 117.481 0.008 . . . . . . . 106 K N . 50217 1 121 . 1 . 1 34 34 ASN H H 1 8.164 0.038 . . . . . . . 107 N H . 50217 1 122 . 1 . 1 34 34 ASN CA C 13 57.673 0.064 . . . . . . . 107 N CA . 50217 1 123 . 1 . 1 34 34 ASN CB C 13 40.386 0.028 . . . . . . . 107 N CB . 50217 1 124 . 1 . 1 34 34 ASN N N 15 119.147 0.224 . . . . . . . 107 N N . 50217 1 125 . 1 . 1 35 35 CYS H H 1 8.190 0.002 . . . . . . . 108 C H . 50217 1 126 . 1 . 1 35 35 CYS CA C 13 56.572 0.000 . . . . . . . 108 C CA . 50217 1 127 . 1 . 1 35 35 CYS CB C 13 34.655 0.042 . . . . . . . 108 C CB . 50217 1 128 . 1 . 1 35 35 CYS N N 15 112.922 0.021 . . . . . . . 108 C N . 50217 1 129 . 1 . 1 36 36 SER H H 1 7.912 0.002 . . . . . . . 109 S H . 50217 1 130 . 1 . 1 36 36 SER CA C 13 61.736 0.030 . . . . . . . 109 S CA . 50217 1 131 . 1 . 1 36 36 SER CB C 13 62.858 0.074 . . . . . . . 109 S CB . 50217 1 132 . 1 . 1 36 36 SER N N 15 116.728 0.042 . . . . . . . 109 S N . 50217 1 133 . 1 . 1 37 37 ALA H H 1 8.357 0.001 . . . . . . . 110 A H . 50217 1 134 . 1 . 1 37 37 ALA CA C 13 54.647 0.000 . . . . . . . 110 A CA . 50217 1 135 . 1 . 1 37 37 ALA CB C 13 18.022 0.000 . . . . . . . 110 A CB . 50217 1 136 . 1 . 1 37 37 ALA N N 15 126.232 0.019 . . . . . . . 110 A N . 50217 1 137 . 1 . 1 38 38 MET H H 1 7.249 0.000 . . . . . . . 111 M H . 50217 1 138 . 1 . 1 38 38 MET CA C 13 55.593 0.000 . . . . . . . 111 M CA . 50217 1 139 . 1 . 1 38 38 MET CB C 13 33.756 0.000 . . . . . . . 111 M CB . 50217 1 140 . 1 . 1 38 38 MET N N 15 114.248 0.000 . . . . . . . 111 M N . 50217 1 141 . 1 . 1 39 39 GLY H H 1 8.038 0.002 . . . . . . . 112 G H . 50217 1 142 . 1 . 1 39 39 GLY CA C 13 45.538 0.056 . . . . . . . 112 G Ca . 50217 1 143 . 1 . 1 39 39 GLY N N 15 106.682 10.393 . . . . . . . 112 G N . 50217 1 144 . 1 . 1 40 40 ALA H H 1 7.888 0.001 . . . . . . . 113 A H . 50217 1 145 . 1 . 1 40 40 ALA CA C 13 49.934 0.001 . . . . . . . 113 A CA . 50217 1 146 . 1 . 1 40 40 ALA CB C 13 24.017 0.033 . . . . . . . 113 A CB . 50217 1 147 . 1 . 1 40 40 ALA N N 15 122.487 0.014 . . . . . . . 113 A N . 50217 1 148 . 1 . 1 41 41 HIS H H 1 8.360 0.002 . . . . . . . 114 H H . 50217 1 149 . 1 . 1 41 41 HIS CA C 13 53.230 0.054 . . . . . . . 114 H CA . 50217 1 150 . 1 . 1 41 41 HIS CB C 13 31.545 0.047 . . . . . . . 114 H CB . 50217 1 151 . 1 . 1 41 41 HIS N N 15 110.705 0.032 . . . . . . . 114 H N . 50217 1 152 . 1 . 1 42 42 LEU H H 1 8.972 0.002 . . . . . . . 115 L H . 50217 1 153 . 1 . 1 42 42 LEU CA C 13 56.764 0.001 . . . . . . . 115 L CA . 50217 1 154 . 1 . 1 42 42 LEU CB C 13 43.943 0.001 . . . . . . . 115 L CB . 50217 1 155 . 1 . 1 42 42 LEU N N 15 125.586 0.024 . . . . . . . 115 L N . 50217 1 156 . 1 . 1 43 43 VAL H H 1 8.364 0.003 . . . . . . . 116 V H . 50217 1 157 . 1 . 1 43 43 VAL CA C 13 62.966 0.007 . . . . . . . 116 V CA . 50217 1 158 . 1 . 1 43 43 VAL CB C 13 32.939 0.055 . . . . . . . 116 V CB . 50217 1 159 . 1 . 1 43 43 VAL N N 15 122.964 0.022 . . . . . . . 116 V N . 50217 1 160 . 1 . 1 44 44 VAL H H 1 8.098 0.004 . . . . . . . 117 V H . 50217 1 161 . 1 . 1 44 44 VAL CA C 13 60.240 0.000 . . . . . . . 117 V CA . 50217 1 162 . 1 . 1 44 44 VAL CB C 13 34.187 0.000 . . . . . . . 117 V CB . 50217 1 163 . 1 . 1 44 44 VAL N N 15 126.210 0.050 . . . . . . . 117 V N . 50217 1 164 . 1 . 1 46 46 ASN H H 1 9.404 0.000 . . . . . . . 119 N H . 50217 1 165 . 1 . 1 46 46 ASN CA C 13 54.830 0.001 . . . . . . . 119 N CA . 50217 1 166 . 1 . 1 46 46 ASN CB C 13 40.566 0.011 . . . . . . . 119 N CB . 50217 1 167 . 1 . 1 46 46 ASN N N 15 123.402 0.018 . . . . . . . 119 N N . 50217 1 168 . 1 . 1 47 47 SER H H 1 7.688 0.002 . . . . . . . 120 S H . 50217 1 169 . 1 . 1 47 47 SER CA C 13 57.764 0.038 . . . . . . . 120 S CA . 50217 1 170 . 1 . 1 47 47 SER CB C 13 66.242 0.001 . . . . . . . 120 S CB . 50217 1 171 . 1 . 1 47 47 SER N N 15 109.006 0.008 . . . . . . . 120 S N . 50217 1 172 . 1 . 1 48 48 GLN H H 1 9.637 0.000 . . . . . . . 121 Q H . 50217 1 173 . 1 . 1 48 48 GLN CA C 13 59.096 0.063 . . . . . . . 121 Q CA . 50217 1 174 . 1 . 1 48 48 GLN CB C 13 28.625 0.008 . . . . . . . 121 Q CB . 50217 1 175 . 1 . 1 48 48 GLN N N 15 122.568 0.008 . . . . . . . 121 Q N . 50217 1 176 . 1 . 1 49 49 GLU H H 1 9.217 0.001 . . . . . . . 122 E H . 50217 1 177 . 1 . 1 49 49 GLU CA C 13 60.689 0.029 . . . . . . . 122 E CA . 50217 1 178 . 1 . 1 49 49 GLU CB C 13 28.284 0.087 . . . . . . . 122 E CB . 50217 1 179 . 1 . 1 49 49 GLU N N 15 119.310 0.038 . . . . . . . 122 E N . 50217 1 180 . 1 . 1 50 50 GLU H H 1 8.198 0.001 . . . . . . . 123 E H . 50217 1 181 . 1 . 1 50 50 GLU CA C 13 59.722 0.003 . . . . . . . 123 E CA . 50217 1 182 . 1 . 1 50 50 GLU CB C 13 29.836 0.000 . . . . . . . 123 E CB . 50217 1 183 . 1 . 1 50 50 GLU N N 15 123.222 0.024 . . . . . . . 123 E N . 50217 1 184 . 1 . 1 51 51 GLN H H 1 7.367 0.002 . . . . . . . 124 Q H . 50217 1 185 . 1 . 1 51 51 GLN CA C 13 58.638 0.002 . . . . . . . 124 Q CA . 50217 1 186 . 1 . 1 51 51 GLN CB C 13 26.424 0.001 . . . . . . . 124 Q CB . 50217 1 187 . 1 . 1 51 51 GLN N N 15 119.815 0.025 . . . . . . . 124 Q N . 50217 1 188 . 1 . 1 52 52 GLU H H 1 8.243 0.001 . . . . . . . 125 E H . 50217 1 189 . 1 . 1 52 52 GLU CA C 13 60.180 0.023 . . . . . . . 125 E CA . 50217 1 190 . 1 . 1 52 52 GLU CB C 13 28.798 0.002 . . . . . . . 125 E CB . 50217 1 191 . 1 . 1 52 52 GLU N N 15 118.765 0.038 . . . . . . . 125 E N . 50217 1 192 . 1 . 1 53 53 PHE H H 1 7.896 0.001 . . . . . . . 126 F H . 50217 1 193 . 1 . 1 53 53 PHE CA C 13 61.141 0.002 . . . . . . . 126 F CA . 50217 1 194 . 1 . 1 53 53 PHE CB C 13 38.183 0.000 . . . . . . . 126 F CB . 50217 1 195 . 1 . 1 53 53 PHE N N 15 121.110 0.018 . . . . . . . 126 F N . 50217 1 196 . 1 . 1 54 54 LEU H H 1 7.826 0.002 . . . . . . . 127 L H . 50217 1 197 . 1 . 1 54 54 LEU CA C 13 57.718 0.024 . . . . . . . 127 L CA . 50217 1 198 . 1 . 1 54 54 LEU CB C 13 42.213 0.032 . . . . . . . 127 L CB . 50217 1 199 . 1 . 1 54 54 LEU N N 15 118.043 0.032 . . . . . . . 127 L N . 50217 1 200 . 1 . 1 55 55 SER H H 1 7.796 0.002 . . . . . . . 128 S H . 50217 1 201 . 1 . 1 55 55 SER CA C 13 61.920 0.057 . . . . . . . 128 S CA . 50217 1 202 . 1 . 1 55 55 SER CB C 13 62.751 0.028 . . . . . . . 128 S CB . 50217 1 203 . 1 . 1 55 55 SER N N 15 112.514 0.048 . . . . . . . 128 S N . 50217 1 204 . 1 . 1 56 56 TYR H H 1 7.629 0.002 . . . . . . . 129 Y H . 50217 1 205 . 1 . 1 56 56 TYR CA C 13 59.274 0.008 . . . . . . . 129 Y CA . 50217 1 206 . 1 . 1 56 56 TYR CB C 13 38.025 0.002 . . . . . . . 129 Y CB . 50217 1 207 . 1 . 1 56 56 TYR N N 15 119.891 0.037 . . . . . . . 129 Y N . 50217 1 208 . 1 . 1 57 57 LYS H H 1 7.492 0.002 . . . . . . . 130 K H . 50217 1 209 . 1 . 1 57 57 LYS CA C 13 54.183 0.015 . . . . . . . 130 K CA . 50217 1 210 . 1 . 1 57 57 LYS CB C 13 32.342 0.006 . . . . . . . 130 K CB . 50217 1 211 . 1 . 1 57 57 LYS N N 15 117.854 0.029 . . . . . . . 130 K N . 50217 1 212 . 1 . 1 58 58 LYS H H 1 7.375 0.001 . . . . . . . 131 K H . 50217 1 213 . 1 . 1 58 58 LYS CA C 13 54.885 0.000 . . . . . . . 131 K CA . 50217 1 214 . 1 . 1 58 58 LYS CB C 13 30.069 0.000 . . . . . . . 131 K CB . 50217 1 215 . 1 . 1 58 58 LYS N N 15 120.406 0.012 . . . . . . . 131 K N . 50217 1 216 . 1 . 1 60 60 LYS H H 1 8.521 0.000 . . . . . . . 133 K H . 50217 1 217 . 1 . 1 60 60 LYS CA C 13 56.119 0.025 . . . . . . . 133 K CA . 50217 1 218 . 1 . 1 60 60 LYS CB C 13 33.018 0.010 . . . . . . . 133 K CB . 50217 1 219 . 1 . 1 60 60 LYS N N 15 124.659 0.030 . . . . . . . 133 K N . 50217 1 220 . 1 . 1 61 61 MET H H 1 10.264 0.002 . . . . . . . 134 M H . 50217 1 221 . 1 . 1 61 61 MET CA C 13 57.370 0.006 . . . . . . . 134 M CA . 50217 1 222 . 1 . 1 61 61 MET CB C 13 29.592 0.004 . . . . . . . 134 M CB . 50217 1 223 . 1 . 1 61 61 MET N N 15 115.000 0.019 . . . . . . . 134 M N . 50217 1 224 . 1 . 1 62 62 ARG H H 1 7.109 0.001 . . . . . . . 135 R H . 50217 1 225 . 1 . 1 62 62 ARG CA C 13 55.712 0.000 . . . . . . . 135 R CA . 50217 1 226 . 1 . 1 62 62 ARG CB C 13 35.368 0.000 . . . . . . . 135 R CB . 50217 1 227 . 1 . 1 62 62 ARG N N 15 117.268 0.034 . . . . . . . 135 R N . 50217 1 228 . 1 . 1 65 65 PHE H H 1 9.862 0.002 . . . . . . . 138 F H . 50217 1 229 . 1 . 1 65 65 PHE CA C 13 59.528 0.089 . . . . . . . 138 F CA . 50217 1 230 . 1 . 1 65 65 PHE CB C 13 40.641 0.005 . . . . . . . 138 F CB . 50217 1 231 . 1 . 1 65 65 PHE N N 15 122.428 0.015 . . . . . . . 138 F N . 50217 1 232 . 1 . 1 66 66 ILE H H 1 8.538 0.002 . . . . . . . 139 I H . 50217 1 233 . 1 . 1 66 66 ILE CA C 13 58.645 0.035 . . . . . . . 139 I CA . 50217 1 234 . 1 . 1 66 66 ILE CB C 13 41.624 0.001 . . . . . . . 139 I CB . 50217 1 235 . 1 . 1 66 66 ILE N N 15 110.660 0.014 . . . . . . . 139 I N . 50217 1 236 . 1 . 1 67 67 GLY H H 1 9.669 0.003 . . . . . . . 140 G H . 50217 1 237 . 1 . 1 67 67 GLY CA C 13 50.581 0.048 . . . . . . . 140 G CA . 50217 1 238 . 1 . 1 67 67 GLY N N 15 110.899 0.028 . . . . . . . 140 G N . 50217 1 239 . 1 . 1 68 68 LEU H H 1 8.168 0.001 . . . . . . . 141 L H . 50217 1 240 . 1 . 1 68 68 LEU CA C 13 54.199 0.000 . . . . . . . 141 L CA . 50217 1 241 . 1 . 1 68 68 LEU CB C 13 46.544 0.000 . . . . . . . 141 L CB . 50217 1 242 . 1 . 1 68 68 LEU N N 15 126.501 0.046 . . . . . . . 141 L N . 50217 1 243 . 1 . 1 70 70 ASP H H 1 8.309 0.002 . . . . . . . 143 D H . 50217 1 244 . 1 . 1 70 70 ASP CA C 13 59.190 0.000 . . . . . . . 143 D CA . 50217 1 245 . 1 . 1 70 70 ASP CB C 13 43.137 0.000 . . . . . . . 143 D CB . 50217 1 246 . 1 . 1 70 70 ASP N N 15 128.029 0.025 . . . . . . . 143 D N . 50217 1 247 . 1 . 1 75 75 GLY H H 1 8.748 0.001 . . . . . . . 148 G H . 50217 1 248 . 1 . 1 75 75 GLY CA C 13 45.282 0.052 . . . . . . . 148 G CA . 50217 1 249 . 1 . 1 75 75 GLY N N 15 111.937 0.037 . . . . . . . 148 G N . 50217 1 250 . 1 . 1 76 76 GLN H H 1 7.844 0.005 . . . . . . . 149 Q H . 50217 1 251 . 1 . 1 76 76 GLN CA C 13 52.574 0.000 . . . . . . . 149 Q CA . 50217 1 252 . 1 . 1 76 76 GLN CB C 13 30.177 0.000 . . . . . . . 149 Q CB . 50217 1 253 . 1 . 1 76 76 GLN N N 15 117.987 0.035 . . . . . . . 149 Q N . 50217 1 254 . 1 . 1 79 79 TRP H H 1 9.465 0.001 . . . . . . . 152 W H . 50217 1 255 . 1 . 1 79 79 TRP CA C 13 56.924 0.026 . . . . . . . 152 W CA . 50217 1 256 . 1 . 1 79 79 TRP CB C 13 32.271 0.037 . . . . . . . 152 W CB . 50217 1 257 . 1 . 1 79 79 TRP N N 15 127.052 0.020 . . . . . . . 152 W N . 50217 1 258 . 1 . 1 80 80 VAL H H 1 8.810 0.001 . . . . . . . 153 V H . 50217 1 259 . 1 . 1 80 80 VAL CA C 13 64.161 0.002 . . . . . . . 153 V CA . 50217 1 260 . 1 . 1 80 80 VAL CB C 13 32.165 0.000 . . . . . . . 153 V CB . 50217 1 261 . 1 . 1 80 80 VAL N N 15 114.367 0.007 . . . . . . . 153 V N . 50217 1 262 . 1 . 1 81 81 ASP H H 1 7.398 0.004 . . . . . . . 154 D H . 50217 1 263 . 1 . 1 81 81 ASP CA C 13 53.099 0.024 . . . . . . . 154 D CA . 50217 1 264 . 1 . 1 81 81 ASP CB C 13 40.395 0.033 . . . . . . . 154 D CB . 50217 1 265 . 1 . 1 81 81 ASP N N 15 118.217 0.027 . . . . . . . 154 D N . 50217 1 266 . 1 . 1 82 82 GLY H H 1 8.479 0.002 . . . . . . . 155 G H . 50217 1 267 . 1 . 1 82 82 GLY CA C 13 45.060 0.016 . . . . . . . 155 G CA . 50217 1 268 . 1 . 1 82 82 GLY N N 15 108.183 0.091 . . . . . . . 155 G N . 50217 1 269 . 1 . 1 83 83 THR H H 1 8.078 0.001 . . . . . . . 156 T H . 50217 1 270 . 1 . 1 83 83 THR CA C 13 60.835 0.000 . . . . . . . 156 T CA . 50217 1 271 . 1 . 1 83 83 THR CB C 13 69.423 0.000 . . . . . . . 156 T CB . 50217 1 272 . 1 . 1 83 83 THR N N 15 116.102 0.044 . . . . . . . 156 T N . 50217 1 273 . 1 . 1 85 85 LEU H H 1 7.818 0.000 . . . . . . . 158 L H . 50217 1 274 . 1 . 1 85 85 LEU CA C 13 55.474 0.002 . . . . . . . 158 L CA . 50217 1 275 . 1 . 1 85 85 LEU CB C 13 43.106 0.065 . . . . . . . 158 L CB . 50217 1 276 . 1 . 1 85 85 LEU N N 15 121.639 0.028 . . . . . . . 158 L N . 50217 1 277 . 1 . 1 86 86 THR H H 1 8.852 0.001 . . . . . . . 159 T H . 50217 1 278 . 1 . 1 86 86 THR CA C 13 60.266 0.021 . . . . . . . 159 T CA . 50217 1 279 . 1 . 1 86 86 THR CB C 13 70.835 0.005 . . . . . . . 159 T CB . 50217 1 280 . 1 . 1 86 86 THR N N 15 121.700 0.024 . . . . . . . 159 T N . 50217 1 281 . 1 . 1 87 87 LYS H H 1 8.926 0.002 . . . . . . . 160 K H . 50217 1 282 . 1 . 1 87 87 LYS CA C 13 59.951 0.001 . . . . . . . 160 K CA . 50217 1 283 . 1 . 1 87 87 LYS CB C 13 32.220 0.003 . . . . . . . 160 K CB . 50217 1 284 . 1 . 1 87 87 LYS N N 15 125.837 0.012 . . . . . . . 160 K N . 50217 1 285 . 1 . 1 88 88 SER H H 1 8.319 0.001 . . . . . . . 161 S H . 50217 1 286 . 1 . 1 88 88 SER CA C 13 60.505 0.086 . . . . . . . 161 S CA . 50217 1 287 . 1 . 1 88 88 SER CB C 13 62.778 0.002 . . . . . . . 161 S CB . 50217 1 288 . 1 . 1 88 88 SER N N 15 112.069 0.004 . . . . . . . 161 S N . 50217 1 289 . 1 . 1 89 89 LEU H H 1 7.085 0.003 . . . . . . . 162 L H . 50217 1 290 . 1 . 1 89 89 LEU CA C 13 52.876 0.033 . . . . . . . 162 L CA . 50217 1 291 . 1 . 1 89 89 LEU CB C 13 41.728 0.001 . . . . . . . 162 L CB . 50217 1 292 . 1 . 1 89 89 LEU N N 15 122.863 0.028 . . . . . . . 162 L N . 50217 1 293 . 1 . 1 90 90 SER H H 1 6.173 0.001 . . . . . . . 163 S H . 50217 1 294 . 1 . 1 90 90 SER CA C 13 56.679 0.000 . . . . . . . 163 S CA . 50217 1 295 . 1 . 1 90 90 SER CB C 13 65.093 0.000 . . . . . . . 163 S CB . 50217 1 296 . 1 . 1 90 90 SER N N 15 111.024 0.021 . . . . . . . 163 S N . 50217 1 297 . 1 . 1 92 92 TRP H H 1 6.364 0.001 . . . . . . . 165 W H . 50217 1 298 . 1 . 1 92 92 TRP CA C 13 57.222 0.039 . . . . . . . 165 W CA . 50217 1 299 . 1 . 1 92 92 TRP CB C 13 30.915 0.002 . . . . . . . 165 W CB . 50217 1 300 . 1 . 1 92 92 TRP N N 15 118.274 0.007 . . . . . . . 165 W N . 50217 1 301 . 1 . 1 93 93 ASP H H 1 9.456 0.001 . . . . . . . 166 D H . 50217 1 302 . 1 . 1 93 93 ASP CA C 13 52.175 0.072 . . . . . . . 166 D CA . 50217 1 303 . 1 . 1 93 93 ASP CB C 13 40.649 0.032 . . . . . . . 166 D CB . 50217 1 304 . 1 . 1 93 93 ASP N N 15 122.092 0.034 . . . . . . . 166 D N . 50217 1 305 . 1 . 1 94 94 VAL H H 1 9.595 0.003 . . . . . . . 167 V H . 50217 1 306 . 1 . 1 94 94 VAL CA C 13 64.828 0.044 . . . . . . . 167 V CA . 50217 1 307 . 1 . 1 94 94 VAL CB C 13 31.774 0.004 . . . . . . . 167 V CB . 50217 1 308 . 1 . 1 94 94 VAL N N 15 123.411 0.025 . . . . . . . 167 V N . 50217 1 309 . 1 . 1 95 95 GLY H H 1 8.813 0.001 . . . . . . . 168 G H . 50217 1 310 . 1 . 1 95 95 GLY CA C 13 45.394 0.047 . . . . . . . 168 G Ca . 50217 1 311 . 1 . 1 95 95 GLY N N 15 115.564 0.029 . . . . . . . 168 G N . 50217 1 312 . 1 . 1 96 96 GLU H H 1 7.801 0.000 . . . . . . . 169 E H . 50217 1 313 . 1 . 1 96 96 GLU CA C 13 57.586 0.000 . . . . . . . 169 E CA . 50217 1 314 . 1 . 1 96 96 GLU CB C 13 33.742 0.000 . . . . . . . 169 E CB . 50217 1 315 . 1 . 1 96 96 GLU N N 15 125.656 0.010 . . . . . . . 169 E N . 50217 1 316 . 1 . 1 109 109 MET H H 1 9.092 0.002 . . . . . . . 182 M H . 50217 1 317 . 1 . 1 109 109 MET CA C 13 55.667 0.013 . . . . . . . 182 M CA . 50217 1 318 . 1 . 1 109 109 MET CB C 13 37.062 0.005 . . . . . . . 182 M CB . 50217 1 319 . 1 . 1 109 109 MET N N 15 115.977 0.013 . . . . . . . 182 M N . 50217 1 320 . 1 . 1 110 110 ARG H H 1 8.943 0.002 . . . . . . . 183 R H . 50217 1 321 . 1 . 1 110 110 ARG CA C 13 53.124 0.008 . . . . . . . 183 R CA . 50217 1 322 . 1 . 1 110 110 ARG CB C 13 34.291 0.021 . . . . . . . 183 R CB . 50217 1 323 . 1 . 1 110 110 ARG N N 15 123.819 0.034 . . . . . . . 183 R N . 50217 1 324 . 1 . 1 111 111 ASP H H 1 8.721 0.001 . . . . . . . 184 D H . 50217 1 325 . 1 . 1 111 111 ASP CA C 13 55.618 0.005 . . . . . . . 184 D CA . 50217 1 326 . 1 . 1 111 111 ASP CB C 13 40.557 0.004 . . . . . . . 184 D CB . 50217 1 327 . 1 . 1 111 111 ASP N N 15 119.507 0.012 . . . . . . . 184 D N . 50217 1 328 . 1 . 1 112 112 SER H H 1 8.077 0.001 . . . . . . . 185 S H . 50217 1 329 . 1 . 1 112 112 SER CA C 13 56.832 0.018 . . . . . . . 185 S CA . 50217 1 330 . 1 . 1 112 112 SER CB C 13 65.993 0.007 . . . . . . . 185 S CB . 50217 1 331 . 1 . 1 112 112 SER N N 15 115.510 0.021 . . . . . . . 185 S N . 50217 1 332 . 1 . 1 113 113 SER H H 1 8.833 0.001 . . . . . . . 186 S H . 50217 1 333 . 1 . 1 113 113 SER CA C 13 59.441 0.002 . . . . . . . 186 S CA . 50217 1 334 . 1 . 1 113 113 SER CB C 13 63.505 0.002 . . . . . . . 186 S CB . 50217 1 335 . 1 . 1 113 113 SER N N 15 116.850 0.009 . . . . . . . 186 S N . 50217 1 336 . 1 . 1 114 114 ASN H H 1 8.300 0.001 . . . . . . . 187 N H . 50217 1 337 . 1 . 1 114 114 ASN CA C 13 49.721 0.000 . . . . . . . 187 N CA . 50217 1 338 . 1 . 1 114 114 ASN CB C 13 40.824 0.000 . . . . . . . 187 N CB . 50217 1 339 . 1 . 1 114 114 ASN N N 15 120.207 0.002 . . . . . . . 187 N N . 50217 1 340 . 1 . 1 116 116 ARG H H 1 7.926 0.001 . . . . . . . 189 R H . 50217 1 341 . 1 . 1 116 116 ARG CA C 13 55.358 0.007 . . . . . . . 189 R CA . 50217 1 342 . 1 . 1 116 116 ARG CB C 13 30.255 0.025 . . . . . . . 189 R CB . 50217 1 343 . 1 . 1 116 116 ARG N N 15 114.415 0.040 . . . . . . . 189 R N . 50217 1 344 . 1 . 1 117 117 GLN H H 1 7.671 0.001 . . . . . . . 190 Q H . 50217 1 345 . 1 . 1 117 117 GLN CA C 13 54.008 0.039 . . . . . . . 190 Q CA . 50217 1 346 . 1 . 1 117 117 GLN CB C 13 31.927 0.003 . . . . . . . 190 Q CB . 50217 1 347 . 1 . 1 117 117 GLN N N 15 120.855 0.036 . . . . . . . 190 Q N . 50217 1 348 . 1 . 1 118 118 ASN H H 1 7.462 0.001 . . . . . . . 191 N H . 50217 1 349 . 1 . 1 118 118 ASN CA C 13 53.385 0.011 . . . . . . . 191 N CA . 50217 1 350 . 1 . 1 118 118 ASN CB C 13 38.586 0.001 . . . . . . . 191 N CB . 50217 1 351 . 1 . 1 118 118 ASN N N 15 117.318 0.008 . . . . . . . 191 N N . 50217 1 352 . 1 . 1 119 119 TRP H H 1 8.319 0.001 . . . . . . . 192 W H . 50217 1 353 . 1 . 1 119 119 TRP CA C 13 53.961 0.000 . . . . . . . 192 W CA . 50217 1 354 . 1 . 1 119 119 TRP CB C 13 31.307 0.000 . . . . . . . 192 W CB . 50217 1 355 . 1 . 1 119 119 TRP N N 15 118.216 0.000 . . . . . . . 192 W N . 50217 1 356 . 1 . 1 126 126 LEU H H 1 7.423 0.002 . . . . . . . 199 L H . 50217 1 357 . 1 . 1 126 126 LEU CA C 13 54.987 0.001 . . . . . . . 199 L CA . 50217 1 358 . 1 . 1 126 126 LEU CB C 13 43.407 0.032 . . . . . . . 199 L CB . 50217 1 359 . 1 . 1 126 126 LEU N N 15 122.063 0.022 . . . . . . . 199 L N . 50217 1 360 . 1 . 1 127 127 ASN H H 1 7.721 0.001 . . . . . . . 200 N H . 50217 1 361 . 1 . 1 127 127 ASN CA C 13 52.777 0.013 . . . . . . . 200 N CA . 50217 1 362 . 1 . 1 127 127 ASN CB C 13 38.459 0.000 . . . . . . . 200 N CB . 50217 1 363 . 1 . 1 127 127 ASN N N 15 113.602 0.000 . . . . . . . 200 N N . 50217 1 364 . 1 . 1 128 128 TYR H H 1 7.670 0.002 . . . . . . . 201 Y H . 50217 1 365 . 1 . 1 128 128 TYR CA C 13 57.660 0.007 . . . . . . . 201 Y CA . 50217 1 366 . 1 . 1 128 128 TYR CB C 13 40.252 0.004 . . . . . . . 201 Y CB . 50217 1 367 . 1 . 1 128 128 TYR N N 15 121.933 0.019 . . . . . . . 201 Y N . 50217 1 368 . 1 . 1 129 129 PHE H H 1 7.343 0.002 . . . . . . . 202 F H . 50217 1 369 . 1 . 1 129 129 PHE CA C 13 58.962 0.009 . . . . . . . 202 F CA . 50217 1 370 . 1 . 1 129 129 PHE CB C 13 38.769 0.025 . . . . . . . 202 F CB . 50217 1 371 . 1 . 1 129 129 PHE N N 15 119.215 0.059 . . . . . . . 202 F N . 50217 1 372 . 1 . 1 130 130 ARG H H 1 9.142 0.002 . . . . . . . 203 R H . 50217 1 373 . 1 . 1 130 130 ARG CA C 13 56.279 0.033 . . . . . . . 203 R CA . 50217 1 374 . 1 . 1 130 130 ARG CB C 13 30.989 0.012 . . . . . . . 203 R CB . 50217 1 375 . 1 . 1 130 130 ARG N N 15 114.180 0.025 . . . . . . . 203 R N . 50217 1 376 . 1 . 1 131 131 ILE H H 1 7.622 0.002 . . . . . . . 204 I H . 50217 1 377 . 1 . 1 131 131 ILE CA C 13 59.332 0.000 . . . . . . . 204 I CA . 50217 1 378 . 1 . 1 131 131 ILE CB C 13 39.793 0.001 . . . . . . . 204 I CB . 50217 1 379 . 1 . 1 131 131 ILE N N 15 120.400 0.030 . . . . . . . 204 I N . 50217 1 380 . 1 . 1 132 132 CYS H H 1 9.051 0.001 . . . . . . . 205 C H . 50217 1 381 . 1 . 1 132 132 CYS CA C 13 50.984 0.030 . . . . . . . 205 C CA . 50217 1 382 . 1 . 1 132 132 CYS CB C 13 38.792 0.002 . . . . . . . 205 C CB . 50217 1 383 . 1 . 1 132 132 CYS N N 15 122.331 0.012 . . . . . . . 205 C N . 50217 1 384 . 1 . 1 133 133 GLU H H 1 9.465 0.002 . . . . . . . 206 E H . 50217 1 385 . 1 . 1 133 133 GLU CA C 13 54.471 0.046 . . . . . . . 206 E CA . 50217 1 386 . 1 . 1 133 133 GLU CB C 13 34.750 0.018 . . . . . . . 206 E CB . 50217 1 387 . 1 . 1 133 133 GLU N N 15 123.737 0.043 . . . . . . . 206 E N . 50217 1 388 . 1 . 1 134 134 MET H H 1 8.999 0.003 . . . . . . . 207 M H . 50217 1 389 . 1 . 1 134 134 MET CA C 13 54.088 0.042 . . . . . . . 207 M CA . 50217 1 390 . 1 . 1 134 134 MET CB C 13 37.396 0.017 . . . . . . . 207 M CB . 50217 1 391 . 1 . 1 134 134 MET N N 15 123.498 0.030 . . . . . . . 207 M N . 50217 1 392 . 1 . 1 135 135 VAL H H 1 8.445 0.002 . . . . . . . 208 V H . 50217 1 393 . 1 . 1 135 135 VAL CA C 13 63.403 0.023 . . . . . . . 208 V CA . 50217 1 394 . 1 . 1 135 135 VAL CB C 13 32.286 0.006 . . . . . . . 208 V CB . 50217 1 395 . 1 . 1 135 135 VAL N N 15 121.936 0.051 . . . . . . . 208 V N . 50217 1 396 . 1 . 1 136 136 GLY H H 1 8.391 0.001 . . . . . . . 209 G H . 50217 1 397 . 1 . 1 136 136 GLY CA C 13 46.112 0.015 . . . . . . . 209 G CA . 50217 1 398 . 1 . 1 136 136 GLY N N 15 112.066 0.017 . . . . . . . 209 G N . 50217 1 399 . 1 . 1 137 137 ILE H H 1 7.947 0.000 . . . . . . . 210 I H . 50217 1 400 . 1 . 1 137 137 ILE CA C 13 60.600 0.009 . . . . . . . 210 I CA . 50217 1 401 . 1 . 1 137 137 ILE CB C 13 39.400 0.029 . . . . . . . 210 I CB . 50217 1 402 . 1 . 1 137 137 ILE N N 15 119.263 0.011 . . . . . . . 210 I N . 50217 1 403 . 1 . 1 138 138 ASN H H 1 8.459 0.000 . . . . . . . 211 N H . 50217 1 404 . 1 . 1 138 138 ASN CA C 13 50.925 0.000 . . . . . . . 211 N CA . 50217 1 405 . 1 . 1 138 138 ASN CB C 13 38.646 0.000 . . . . . . . 211 N CB . 50217 1 406 . 1 . 1 138 138 ASN N N 15 123.665 0.008 . . . . . . . 211 N N . 50217 1 407 . 1 . 1 140 140 LEU H H 1 8.092 0.000 . . . . . . . 213 L H . 50217 1 408 . 1 . 1 140 140 LEU CA C 13 55.377 0.000 . . . . . . . 213 L CA . 50217 1 409 . 1 . 1 140 140 LEU CB C 13 41.913 0.006 . . . . . . . 213 L CB . 50217 1 410 . 1 . 1 140 140 LEU N N 15 119.965 0.007 . . . . . . . 213 L N . 50217 1 411 . 1 . 1 141 141 ASN H H 1 8.104 0.001 . . . . . . . 214 N H . 50217 1 412 . 1 . 1 141 141 ASN CA C 13 53.173 0.003 . . . . . . . 214 N CA . 50217 1 413 . 1 . 1 141 141 ASN CB C 13 38.776 0.004 . . . . . . . 214 N CB . 50217 1 414 . 1 . 1 141 141 ASN N N 15 118.707 0.035 . . . . . . . 214 N N . 50217 1 415 . 1 . 1 142 142 LYS H H 1 8.228 0.000 . . . . . . . 215 K H . 50217 1 416 . 1 . 1 142 142 LYS CA C 13 56.648 0.046 . . . . . . . 215 K CA . 50217 1 417 . 1 . 1 142 142 LYS CB C 13 32.738 0.014 . . . . . . . 215 K CB . 50217 1 418 . 1 . 1 142 142 LYS N N 15 121.710 0.013 . . . . . . . 215 K N . 50217 1 419 . 1 . 1 143 143 GLY H H 1 8.383 0.000 . . . . . . . 216 G H . 50217 1 420 . 1 . 1 143 143 GLY CA C 13 45.281 0.016 . . . . . . . 216 G CA . 50217 1 421 . 1 . 1 143 143 GLY N N 15 109.566 0.010 . . . . . . . 216 G N . 50217 1 422 . 1 . 1 144 144 LYS H H 1 8.121 0.000 . . . . . . . 217 K H . 50217 1 423 . 1 . 1 144 144 LYS CA C 13 56.225 0.025 . . . . . . . 217 K CA . 50217 1 424 . 1 . 1 144 144 LYS CB C 13 33.312 0.005 . . . . . . . 217 K CB . 50217 1 425 . 1 . 1 144 144 LYS N N 15 120.775 0.003 . . . . . . . 217 K N . 50217 1 426 . 1 . 1 145 145 SER H H 1 8.353 0.000 . . . . . . . 218 S H . 50217 1 427 . 1 . 1 145 145 SER CA C 13 58.412 0.015 . . . . . . . 218 S CA . 50217 1 428 . 1 . 1 145 145 SER CB C 13 63.981 0.001 . . . . . . . 218 S CB . 50217 1 429 . 1 . 1 145 145 SER N N 15 117.726 0.003 . . . . . . . 218 S N . 50217 1 430 . 1 . 1 146 146 LEU H H 1 7.943 0.001 . . . . . . . 219 L H . 50217 1 431 . 1 . 1 146 146 LEU CA C 13 56.824 0.000 . . . . . . . 219 L CA . 50217 1 432 . 1 . 1 146 146 LEU CB C 13 43.364 0.000 . . . . . . . 219 L CB . 50217 1 433 . 1 . 1 146 146 LEU N N 15 129.438 0.004 . . . . . . . 219 L N . 50217 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50217 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50217 2 2 '3D CBCA(CO)NH' . . . 50217 2 3 '3D HNCACB' . . . 50217 2 4 '3D HN(CO)CA' . . . 50217 2 5 '3D HNCO' . . . 50217 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50217 2 2 $software_2 . . 50217 2 3 $software_3 . . 50217 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 22 22 SER H H 1 8.985 0.001 . . . . . . . 95 S H . 50217 2 2 . 1 . 1 22 22 SER CA C 13 59.947 0.000 . . . . . . . 95 S CA . 50217 2 3 . 1 . 1 22 22 SER CB C 13 65.382 0.000 . . . . . . . 95 S CB . 50217 2 4 . 1 . 1 22 22 SER N N 15 119.721 0.031 . . . . . . . 95 S N . 50217 2 5 . 1 . 1 23 23 THR H H 1 8.970 0.003 . . . . . . . 96 T H . 50217 2 6 . 1 . 1 23 23 THR CA C 13 69.312 0.000 . . . . . . . 96 T CA . 50217 2 7 . 1 . 1 23 23 THR CB C 13 61.244 0.000 . . . . . . . 96 T CB . 50217 2 8 . 1 . 1 23 23 THR N N 15 124.895 9.549 . . . . . . . 96 T N . 50217 2 9 . 1 . 1 24 24 ASP H H 1 8.180 0.000 . . . . . . . 97 D H . 50217 2 10 . 1 . 1 24 24 ASP CA C 13 51.248 0.000 . . . . . . . 97 D CA . 50217 2 11 . 1 . 1 24 24 ASP CB C 13 43.263 0.000 . . . . . . . 97 D CB . 50217 2 12 . 1 . 1 24 24 ASP N N 15 119.950 0.000 . . . . . . . 97 D N . 50217 2 13 . 1 . 1 25 25 THR H H 1 8.161 0.001 . . . . . . . 98 T H . 50217 2 14 . 1 . 1 25 25 THR CA C 13 58.378 0.000 . . . . . . . 98 T CA . 50217 2 15 . 1 . 1 25 25 THR CB C 13 71.068 0.000 . . . . . . . 98 T CB . 50217 2 16 . 1 . 1 25 25 THR N N 15 110.110 0.000 . . . . . . . 98 T N . 50217 2 17 . 1 . 1 27 27 SER H H 1 7.864 0.001 . . . . . . . 100 S H . 50217 2 18 . 1 . 1 27 27 SER CA C 13 57.754 0.000 . . . . . . . 100 S CA . 50217 2 19 . 1 . 1 27 27 SER CB C 13 65.672 0.000 . . . . . . . 100 S CB . 50217 2 20 . 1 . 1 27 27 SER N N 15 115.115 0.023 . . . . . . . 100 S N . 50217 2 21 . 1 . 1 29 29 ALA H H 1 9.216 0.001 . . . . . . . 102 A H . 50217 2 22 . 1 . 1 29 29 ALA CA C 13 55.711 0.000 . . . . . . . 102 A Ca . 50217 2 23 . 1 . 1 29 29 ALA CB C 13 18.403 0.000 . . . . . . . 102 A CB . 50217 2 24 . 1 . 1 29 29 ALA N N 15 119.184 0.079 . . . . . . . 102 A N . 50217 2 25 . 1 . 1 30 30 LEU H H 1 7.518 0.002 . . . . . . . 103 L H . 50217 2 26 . 1 . 1 30 30 LEU CA C 13 57.189 0.057 . . . . . . . 103 L CA . 50217 2 27 . 1 . 1 30 30 LEU CB C 13 41.341 0.003 . . . . . . . 103 L CB . 50217 2 28 . 1 . 1 30 30 LEU N N 15 117.138 0.036 . . . . . . . 103 L N . 50217 2 29 . 1 . 1 31 31 SER H H 1 8.704 0.001 . . . . . . . 104 S H . 50217 2 30 . 1 . 1 31 31 SER CA C 13 63.594 0.028 . . . . . . . 104 S CA . 50217 2 31 . 1 . 1 31 31 SER CB C 13 62.019 0.004 . . . . . . . 104 S CB . 50217 2 32 . 1 . 1 31 31 SER N N 15 121.926 0.035 . . . . . . . 104 S N . 50217 2 33 . 1 . 1 32 32 LEU H H 1 8.353 0.001 . . . . . . . 105 L H . 50217 2 34 . 1 . 1 32 32 LEU CA C 13 59.148 0.092 . . . . . . . 105 L CA . 50217 2 35 . 1 . 1 32 32 LEU CB C 13 42.284 0.014 . . . . . . . 105 L CB . 50217 2 36 . 1 . 1 32 32 LEU N N 15 125.494 0.034 . . . . . . . 105 L N . 50217 2 37 . 1 . 1 33 33 LYS H H 1 7.307 0.003 . . . . . . . 106 K H . 50217 2 38 . 1 . 1 33 33 LYS CA C 13 58.936 0.021 . . . . . . . 106 K CA . 50217 2 39 . 1 . 1 33 33 LYS CB C 13 32.750 0.071 . . . . . . . 106 K CB . 50217 2 40 . 1 . 1 33 33 LYS N N 15 118.364 0.013 . . . . . . . 106 K N . 50217 2 41 . 1 . 1 34 34 ASN H H 1 8.110 0.034 . . . . . . . 107 N H . 50217 2 42 . 1 . 1 34 34 ASN CA C 13 57.675 0.026 . . . . . . . 107 N CA . 50217 2 43 . 1 . 1 34 34 ASN CB C 13 40.288 0.086 . . . . . . . 107 N CB . 50217 2 44 . 1 . 1 34 34 ASN N N 15 118.835 0.223 . . . . . . . 107 N N . 50217 2 45 . 1 . 1 35 35 CYS H H 1 8.393 0.002 . . . . . . . 108 C H . 50217 2 46 . 1 . 1 35 35 CYS CA C 13 56.531 0.014 . . . . . . . 108 C CA . 50217 2 47 . 1 . 1 35 35 CYS CB C 13 34.864 0.018 . . . . . . . 108 C CB . 50217 2 48 . 1 . 1 35 35 CYS N N 15 113.509 0.043 . . . . . . . 108 C N . 50217 2 49 . 1 . 1 36 36 SER H H 1 8.000 0.001 . . . . . . . 109 S H . 50217 2 50 . 1 . 1 36 36 SER CA C 13 61.566 0.000 . . . . . . . 109 S CA . 50217 2 51 . 1 . 1 36 36 SER CB C 13 62.751 0.000 . . . . . . . 109 S CB . 50217 2 52 . 1 . 1 36 36 SER N N 15 116.886 0.036 . . . . . . . 109 S N . 50217 2 53 . 1 . 1 37 37 ALA H H 1 8.287 0.003 . . . . . . . 110 A H . 50217 2 54 . 1 . 1 37 37 ALA CA C 13 54.684 0.055 . . . . . . . 110 A CA . 50217 2 55 . 1 . 1 37 37 ALA CB C 13 17.976 0.020 . . . . . . . 110 A CB . 50217 2 56 . 1 . 1 37 37 ALA N N 15 126.140 0.024 . . . . . . . 110 A N . 50217 2 57 . 1 . 1 38 38 MET H H 1 7.278 0.002 . . . . . . . 111 M H . 50217 2 58 . 1 . 1 38 38 MET CA C 13 55.573 0.007 . . . . . . . 111 M CA . 50217 2 59 . 1 . 1 38 38 MET CB C 13 33.733 0.002 . . . . . . . 111 M CB . 50217 2 60 . 1 . 1 38 38 MET N N 15 114.286 0.008 . . . . . . . 111 M N . 50217 2 61 . 1 . 1 40 40 ALA H H 1 7.920 0.000 . . . . . . . 113 A H . 50217 2 62 . 1 . 1 40 40 ALA CA C 13 49.948 0.000 . . . . . . . 113 A CA . 50217 2 63 . 1 . 1 40 40 ALA CB C 13 24.100 0.000 . . . . . . . 113 A CB . 50217 2 64 . 1 . 1 40 40 ALA N N 15 122.340 0.000 . . . . . . . 113 A N . 50217 2 65 . 1 . 1 41 41 HIS H H 1 8.220 0.001 . . . . . . . 114 H H . 50217 2 66 . 1 . 1 41 41 HIS CA C 13 53.066 0.017 . . . . . . . 114 H CA . 50217 2 67 . 1 . 1 41 41 HIS CB C 13 31.540 0.000 . . . . . . . 114 H CB . 50217 2 68 . 1 . 1 41 41 HIS N N 15 111.171 0.025 . . . . . . . 114 H N . 50217 2 69 . 1 . 1 42 42 LEU H H 1 9.153 0.001 . . . . . . . 115 L H . 50217 2 70 . 1 . 1 42 42 LEU CA C 13 57.026 0.000 . . . . . . . 115 L CA . 50217 2 71 . 1 . 1 42 42 LEU CB C 13 43.313 0.000 . . . . . . . 115 L CB . 50217 2 72 . 1 . 1 42 42 LEU N N 15 125.632 0.009 . . . . . . . 115 L N . 50217 2 73 . 1 . 1 82 82 GLY H H 1 8.518 0.001 . . . . . . . 155 G H . 50217 2 74 . 1 . 1 82 82 GLY CA C 13 45.025 0.000 . . . . . . . 155 G CA . 50217 2 75 . 1 . 1 82 82 GLY N N 15 108.274 0.000 . . . . . . . 155 G N . 50217 2 76 . 1 . 1 93 93 ASP H H 1 9.507 0.010 . . . . . . . 166 D H . 50217 2 77 . 1 . 1 93 93 ASP CA C 13 52.204 0.000 . . . . . . . 166 D CA . 50217 2 78 . 1 . 1 93 93 ASP CB C 13 40.718 0.000 . . . . . . . 166 D CB . 50217 2 79 . 1 . 1 93 93 ASP N N 15 122.150 0.029 . . . . . . . 166 D N . 50217 2 80 . 1 . 1 110 110 ARG H H 1 8.890 0.000 . . . . . . . 183 R H . 50217 2 81 . 1 . 1 110 110 ARG CA C 13 53.058 0.000 . . . . . . . 183 R CA . 50217 2 82 . 1 . 1 110 110 ARG CB C 13 34.362 0.000 . . . . . . . 183 R CB . 50217 2 83 . 1 . 1 110 110 ARG N N 15 123.892 0.025 . . . . . . . 183 R N . 50217 2 84 . 1 . 1 128 128 TYR H H 1 7.709 0.002 . . . . . . . 201 Y H . 50217 2 85 . 1 . 1 128 128 TYR CA C 13 57.757 0.000 . . . . . . . 201 Y CA . 50217 2 86 . 1 . 1 128 128 TYR CB C 13 40.921 0.000 . . . . . . . 201 Y CB . 50217 2 87 . 1 . 1 128 128 TYR N N 15 121.775 0.030 . . . . . . . 201 Y N . 50217 2 88 . 1 . 1 133 133 GLU H H 1 9.493 0.000 . . . . . . . 206 E H . 50217 2 89 . 1 . 1 133 133 GLU CA C 13 54.425 0.000 . . . . . . . 206 E CA . 50217 2 90 . 1 . 1 133 133 GLU CB C 13 34.882 0.000 . . . . . . . 206 E CB . 50217 2 91 . 1 . 1 133 133 GLU N N 15 123.739 0.000 . . . . . . . 206 E N . 50217 2 92 . 1 . 1 135 135 VAL H H 1 8.419 0.001 . . . . . . . 208 V H . 50217 2 93 . 1 . 1 135 135 VAL CA C 13 63.318 0.000 . . . . . . . 208 V CA . 50217 2 94 . 1 . 1 135 135 VAL CB C 13 32.270 0.000 . . . . . . . 208 V CB . 50217 2 95 . 1 . 1 135 135 VAL N N 15 121.546 0.000 . . . . . . . 208 V N . 50217 2 96 . 1 . 1 136 136 GLY H H 1 8.374 0.000 . . . . . . . 209 G H . 50217 2 97 . 1 . 1 136 136 GLY CA C 13 46.086 0.000 . . . . . . . 209 G CA . 50217 2 98 . 1 . 1 136 136 GLY N N 15 111.946 0.013 . . . . . . . 209 G N . 50217 2 99 . 1 . 1 143 143 GLY H H 1 8.393 0.000 . . . . . . . 216 G H . 50217 2 100 . 1 . 1 143 143 GLY CA C 13 45.336 0.000 . . . . . . . 216 G CA . 50217 2 101 . 1 . 1 143 143 GLY N N 15 110.175 0.000 . . . . . . . 216 G N . 50217 2 stop_ save_