data_18756 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18756 _Entry.Title ; Backbone 15N, 1H, and CA Chemical Shift Assignments for WT IkappaBalpha (67-287) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-02 _Entry.Accession_date 2012-10-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; The effects of consensus mutations, Y254L/T257A and C186P/A220P, on the structure and dynamics of the AR domain of IkappaBalpha were investigated by NMR. ; _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.Entry_ID 1 Carla Cervantes . F. . 18756 2 Lindsey Handley . D. . 18756 3 Elizabeth Komives . A. . 18756 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Komives Group; UCSD' . 18756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 163 18756 '15N chemical shifts' 139 18756 '1H chemical shifts' 139 18756 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 . . 2013-02-22 2012-10-02 update BMRB 'update entry citation' 18756 1 . . 2013-02-12 2012-10-02 original author 'original release' 18756 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18759 'C186P/A220P IkappaBalpha (67-287)' 18756 BMRB 18760 'Y254L/T257A IkappaBalpha (67-287)' 18756 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18756 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23274114 _Citation.Full_citation . _Citation.Title 'Long-Range Effects and Functional Consequences of Stabilizing Mutations in the Ankyrin Repeat Domain of IB.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 425 _Citation.Journal_issue 5 _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 902 _Citation.Page_last 913 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Carla Cervantes . F. . 18756 1 2 Lindsey Handley . D. . 18756 1 3 Shih-Che Sue . . . 18756 1 4 'H. Jane' Dyson . . . 18756 1 5 Elizabeth Komives . A. . 18756 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ankyrin repeat' 18756 1 'chemical shift difference' 18756 1 PEST 18756 1 proteasome 18756 1 relaxation 18756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18756 _Assembly.ID 1 _Assembly.Name 'WT IkappaBalpha' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'WT IkappaBalpha' 1 $WT_IkappaBalpha A . yes native no no . . . 18756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WT_IkappaBalpha _Entity.Sf_category entity _Entity.Sf_framecode WT_IkappaBalpha _Entity.Entry_ID 18756 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name WT_IkappaBalpha _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 ; KQQLTEDGDSFLHLAIIHEE KALTMEVIRQVKGDLAFLNF QNNLQQTPLHLAVITNQPEI AEALLGAGCDPELRDFRGNT PLHLACEQGCLASVGVLTQS CTTPHLHSILKATNYNGHTC LHLASIHGYLGIVELLVSLG ADVNAQEPCNGRTALHLAVD LQNPDLVSLLLKCGADVNRV TYQGYSPYQLTWGRPSTRIQ QQLGQLTLENLQMLPESEDE E ; _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 221 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18759 . CPAP_IkappaBalpha . . . . . 100.00 221 99.10 99.10 5.75e-156 . . . . 18756 1 2 no BMRB 18760 . YLTA_IkappaBalpha . . . . . 100.00 221 99.10 99.10 1.28e-156 . . . . 18756 1 3 no PDB 1IKN . "IkappabalphaNF-Kappab Complex" . . . . . 100.00 236 100.00 100.00 9.26e-159 . . . . 18756 1 4 no PDB 1NFI . "I-Kappa-B-AlphaNF-Kappa-B Complex" . . . . . 96.38 213 100.00 100.00 2.82e-152 . . . . 18756 1 5 no DBJ BAE89638 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 317 100.00 100.00 1.65e-157 . . . . 18756 1 6 no DBJ BAG36213 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 7 no DBJ BAI46793 . "nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [synthetic construct]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 8 no EMBL CAB65556 . "IkBa [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 9 no GB AAA16489 . "MAD3 [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 10 no GB AAH02601 . "Nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 11 no GB AAH04983 . "Nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 12 no GB AAK51149 . "NFKBIA [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 13 no GB AAP35754 . "nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 14 no REF NP_001244679 . "NF-kappa-B inhibitor alpha [Macaca mulatta]" . . . . . 100.00 317 100.00 100.00 1.65e-157 . . . . 18756 1 15 no REF NP_001271861 . "uncharacterized protein LOC101867458 [Macaca fascicularis]" . . . . . 100.00 317 100.00 100.00 1.65e-157 . . . . 18756 1 16 no REF NP_065390 . "NF-kappa-B inhibitor alpha [Homo sapiens]" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 17 no REF XP_002753867 . "PREDICTED: NF-kappa-B inhibitor alpha [Callithrix jacchus]" . . . . . 100.00 310 99.10 100.00 2.99e-157 . . . . 18756 1 18 no REF XP_002824720 . "PREDICTED: NF-kappa-B inhibitor alpha [Pongo abelii]" . . . . . 100.00 317 99.55 99.55 2.35e-156 . . . . 18756 1 19 no SP P25963 . "RecName: Full=NF-kappa-B inhibitor alpha; AltName: Full=I-kappa-B-alpha; Short=IkB-alpha; Short=IkappaBalpha; AltName: Full=Maj" . . . . . 100.00 317 100.00 100.00 1.38e-157 . . . . 18756 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibitor of transcription factor NFkappaB' 18756 1 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 67 LYS . 18756 1 2 68 GLN . 18756 1 3 69 GLN . 18756 1 4 70 LEU . 18756 1 5 71 THR . 18756 1 6 72 GLU . 18756 1 7 73 ASP . 18756 1 8 74 GLY . 18756 1 9 75 ASP . 18756 1 10 76 SER . 18756 1 11 77 PHE . 18756 1 12 78 LEU . 18756 1 13 79 HIS . 18756 1 14 80 LEU . 18756 1 15 81 ALA . 18756 1 16 82 ILE . 18756 1 17 83 ILE . 18756 1 18 84 HIS . 18756 1 19 85 GLU . 18756 1 20 86 GLU . 18756 1 21 87 LYS . 18756 1 22 88 ALA . 18756 1 23 89 LEU . 18756 1 24 90 THR . 18756 1 25 91 MET . 18756 1 26 92 GLU . 18756 1 27 93 VAL . 18756 1 28 94 ILE . 18756 1 29 95 ARG . 18756 1 30 96 GLN . 18756 1 31 97 VAL . 18756 1 32 98 LYS . 18756 1 33 99 GLY . 18756 1 34 100 ASP . 18756 1 35 101 LEU . 18756 1 36 102 ALA . 18756 1 37 103 PHE . 18756 1 38 104 LEU . 18756 1 39 105 ASN . 18756 1 40 106 PHE . 18756 1 41 107 GLN . 18756 1 42 108 ASN . 18756 1 43 109 ASN . 18756 1 44 110 LEU . 18756 1 45 111 GLN . 18756 1 46 112 GLN . 18756 1 47 113 THR . 18756 1 48 114 PRO . 18756 1 49 115 LEU . 18756 1 50 116 HIS . 18756 1 51 117 LEU . 18756 1 52 118 ALA . 18756 1 53 119 VAL . 18756 1 54 120 ILE . 18756 1 55 121 THR . 18756 1 56 122 ASN . 18756 1 57 123 GLN . 18756 1 58 124 PRO . 18756 1 59 125 GLU . 18756 1 60 126 ILE . 18756 1 61 127 ALA . 18756 1 62 128 GLU . 18756 1 63 129 ALA . 18756 1 64 130 LEU . 18756 1 65 131 LEU . 18756 1 66 132 GLY . 18756 1 67 133 ALA . 18756 1 68 134 GLY . 18756 1 69 135 CYS . 18756 1 70 136 ASP . 18756 1 71 137 PRO . 18756 1 72 138 GLU . 18756 1 73 139 LEU . 18756 1 74 140 ARG . 18756 1 75 141 ASP . 18756 1 76 142 PHE . 18756 1 77 143 ARG . 18756 1 78 144 GLY . 18756 1 79 145 ASN . 18756 1 80 146 THR . 18756 1 81 147 PRO . 18756 1 82 148 LEU . 18756 1 83 149 HIS . 18756 1 84 150 LEU . 18756 1 85 151 ALA . 18756 1 86 152 CYS . 18756 1 87 153 GLU . 18756 1 88 154 GLN . 18756 1 89 155 GLY . 18756 1 90 156 CYS . 18756 1 91 157 LEU . 18756 1 92 158 ALA . 18756 1 93 159 SER . 18756 1 94 160 VAL . 18756 1 95 161 GLY . 18756 1 96 162 VAL . 18756 1 97 163 LEU . 18756 1 98 164 THR . 18756 1 99 165 GLN . 18756 1 100 166 SER . 18756 1 101 167 CYS . 18756 1 102 168 THR . 18756 1 103 169 THR . 18756 1 104 170 PRO . 18756 1 105 171 HIS . 18756 1 106 172 LEU . 18756 1 107 173 HIS . 18756 1 108 174 SER . 18756 1 109 175 ILE . 18756 1 110 176 LEU . 18756 1 111 177 LYS . 18756 1 112 178 ALA . 18756 1 113 179 THR . 18756 1 114 180 ASN . 18756 1 115 181 TYR . 18756 1 116 182 ASN . 18756 1 117 183 GLY . 18756 1 118 184 HIS . 18756 1 119 185 THR . 18756 1 120 186 CYS . 18756 1 121 187 LEU . 18756 1 122 188 HIS . 18756 1 123 189 LEU . 18756 1 124 190 ALA . 18756 1 125 191 SER . 18756 1 126 192 ILE . 18756 1 127 193 HIS . 18756 1 128 194 GLY . 18756 1 129 195 TYR . 18756 1 130 196 LEU . 18756 1 131 197 GLY . 18756 1 132 198 ILE . 18756 1 133 199 VAL . 18756 1 134 200 GLU . 18756 1 135 201 LEU . 18756 1 136 202 LEU . 18756 1 137 203 VAL . 18756 1 138 204 SER . 18756 1 139 205 LEU . 18756 1 140 206 GLY . 18756 1 141 207 ALA . 18756 1 142 208 ASP . 18756 1 143 209 VAL . 18756 1 144 210 ASN . 18756 1 145 211 ALA . 18756 1 146 212 GLN . 18756 1 147 213 GLU . 18756 1 148 214 PRO . 18756 1 149 215 CYS . 18756 1 150 216 ASN . 18756 1 151 217 GLY . 18756 1 152 218 ARG . 18756 1 153 219 THR . 18756 1 154 220 ALA . 18756 1 155 221 LEU . 18756 1 156 222 HIS . 18756 1 157 223 LEU . 18756 1 158 224 ALA . 18756 1 159 225 VAL . 18756 1 160 226 ASP . 18756 1 161 227 LEU . 18756 1 162 228 GLN . 18756 1 163 229 ASN . 18756 1 164 230 PRO . 18756 1 165 231 ASP . 18756 1 166 232 LEU . 18756 1 167 233 VAL . 18756 1 168 234 SER . 18756 1 169 235 LEU . 18756 1 170 236 LEU . 18756 1 171 237 LEU . 18756 1 172 238 LYS . 18756 1 173 239 CYS . 18756 1 174 240 GLY . 18756 1 175 241 ALA . 18756 1 176 242 ASP . 18756 1 177 243 VAL . 18756 1 178 244 ASN . 18756 1 179 245 ARG . 18756 1 180 246 VAL . 18756 1 181 247 THR . 18756 1 182 248 TYR . 18756 1 183 249 GLN . 18756 1 184 250 GLY . 18756 1 185 251 TYR . 18756 1 186 252 SER . 18756 1 187 253 PRO . 18756 1 188 254 TYR . 18756 1 189 255 GLN . 18756 1 190 256 LEU . 18756 1 191 257 THR . 18756 1 192 258 TRP . 18756 1 193 259 GLY . 18756 1 194 260 ARG . 18756 1 195 261 PRO . 18756 1 196 262 SER . 18756 1 197 263 THR . 18756 1 198 264 ARG . 18756 1 199 265 ILE . 18756 1 200 266 GLN . 18756 1 201 267 GLN . 18756 1 202 268 GLN . 18756 1 203 269 LEU . 18756 1 204 270 GLY . 18756 1 205 271 GLN . 18756 1 206 272 LEU . 18756 1 207 273 THR . 18756 1 208 274 LEU . 18756 1 209 275 GLU . 18756 1 210 276 ASN . 18756 1 211 277 LEU . 18756 1 212 278 GLN . 18756 1 213 279 MET . 18756 1 214 280 LEU . 18756 1 215 281 PRO . 18756 1 216 282 GLU . 18756 1 217 283 SER . 18756 1 218 284 GLU . 18756 1 219 285 ASP . 18756 1 220 286 GLU . 18756 1 221 287 GLU . 18756 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 . LYS 1 1 18756 1 . GLN 2 2 18756 1 . GLN 3 3 18756 1 . LEU 4 4 18756 1 . THR 5 5 18756 1 . GLU 6 6 18756 1 . ASP 7 7 18756 1 . GLY 8 8 18756 1 . ASP 9 9 18756 1 . SER 10 10 18756 1 . PHE 11 11 18756 1 . LEU 12 12 18756 1 . HIS 13 13 18756 1 . LEU 14 14 18756 1 . ALA 15 15 18756 1 . ILE 16 16 18756 1 . ILE 17 17 18756 1 . HIS 18 18 18756 1 . GLU 19 19 18756 1 . GLU 20 20 18756 1 . LYS 21 21 18756 1 . ALA 22 22 18756 1 . LEU 23 23 18756 1 . THR 24 24 18756 1 . MET 25 25 18756 1 . GLU 26 26 18756 1 . VAL 27 27 18756 1 . ILE 28 28 18756 1 . ARG 29 29 18756 1 . GLN 30 30 18756 1 . VAL 31 31 18756 1 . LYS 32 32 18756 1 . GLY 33 33 18756 1 . ASP 34 34 18756 1 . LEU 35 35 18756 1 . ALA 36 36 18756 1 . PHE 37 37 18756 1 . LEU 38 38 18756 1 . ASN 39 39 18756 1 . PHE 40 40 18756 1 . GLN 41 41 18756 1 . ASN 42 42 18756 1 . ASN 43 43 18756 1 . LEU 44 44 18756 1 . GLN 45 45 18756 1 . GLN 46 46 18756 1 . THR 47 47 18756 1 . PRO 48 48 18756 1 . LEU 49 49 18756 1 . HIS 50 50 18756 1 . LEU 51 51 18756 1 . ALA 52 52 18756 1 . VAL 53 53 18756 1 . ILE 54 54 18756 1 . THR 55 55 18756 1 . ASN 56 56 18756 1 . GLN 57 57 18756 1 . PRO 58 58 18756 1 . GLU 59 59 18756 1 . ILE 60 60 18756 1 . ALA 61 61 18756 1 . GLU 62 62 18756 1 . ALA 63 63 18756 1 . LEU 64 64 18756 1 . LEU 65 65 18756 1 . GLY 66 66 18756 1 . ALA 67 67 18756 1 . GLY 68 68 18756 1 . CYS 69 69 18756 1 . ASP 70 70 18756 1 . PRO 71 71 18756 1 . GLU 72 72 18756 1 . LEU 73 73 18756 1 . ARG 74 74 18756 1 . ASP 75 75 18756 1 . PHE 76 76 18756 1 . ARG 77 77 18756 1 . GLY 78 78 18756 1 . ASN 79 79 18756 1 . THR 80 80 18756 1 . PRO 81 81 18756 1 . LEU 82 82 18756 1 . HIS 83 83 18756 1 . LEU 84 84 18756 1 . ALA 85 85 18756 1 . CYS 86 86 18756 1 . GLU 87 87 18756 1 . GLN 88 88 18756 1 . GLY 89 89 18756 1 . CYS 90 90 18756 1 . LEU 91 91 18756 1 . ALA 92 92 18756 1 . SER 93 93 18756 1 . VAL 94 94 18756 1 . GLY 95 95 18756 1 . VAL 96 96 18756 1 . LEU 97 97 18756 1 . THR 98 98 18756 1 . GLN 99 99 18756 1 . SER 100 100 18756 1 . CYS 101 101 18756 1 . THR 102 102 18756 1 . THR 103 103 18756 1 . PRO 104 104 18756 1 . HIS 105 105 18756 1 . LEU 106 106 18756 1 . HIS 107 107 18756 1 . SER 108 108 18756 1 . ILE 109 109 18756 1 . LEU 110 110 18756 1 . LYS 111 111 18756 1 . ALA 112 112 18756 1 . THR 113 113 18756 1 . ASN 114 114 18756 1 . TYR 115 115 18756 1 . ASN 116 116 18756 1 . GLY 117 117 18756 1 . HIS 118 118 18756 1 . THR 119 119 18756 1 . CYS 120 120 18756 1 . LEU 121 121 18756 1 . HIS 122 122 18756 1 . LEU 123 123 18756 1 . ALA 124 124 18756 1 . SER 125 125 18756 1 . ILE 126 126 18756 1 . HIS 127 127 18756 1 . GLY 128 128 18756 1 . TYR 129 129 18756 1 . LEU 130 130 18756 1 . GLY 131 131 18756 1 . ILE 132 132 18756 1 . VAL 133 133 18756 1 . GLU 134 134 18756 1 . LEU 135 135 18756 1 . LEU 136 136 18756 1 . VAL 137 137 18756 1 . SER 138 138 18756 1 . LEU 139 139 18756 1 . GLY 140 140 18756 1 . ALA 141 141 18756 1 . ASP 142 142 18756 1 . VAL 143 143 18756 1 . ASN 144 144 18756 1 . ALA 145 145 18756 1 . GLN 146 146 18756 1 . GLU 147 147 18756 1 . PRO 148 148 18756 1 . CYS 149 149 18756 1 . ASN 150 150 18756 1 . GLY 151 151 18756 1 . ARG 152 152 18756 1 . THR 153 153 18756 1 . ALA 154 154 18756 1 . LEU 155 155 18756 1 . HIS 156 156 18756 1 . LEU 157 157 18756 1 . ALA 158 158 18756 1 . VAL 159 159 18756 1 . ASP 160 160 18756 1 . LEU 161 161 18756 1 . GLN 162 162 18756 1 . ASN 163 163 18756 1 . PRO 164 164 18756 1 . ASP 165 165 18756 1 . LEU 166 166 18756 1 . VAL 167 167 18756 1 . SER 168 168 18756 1 . LEU 169 169 18756 1 . LEU 170 170 18756 1 . LEU 171 171 18756 1 . LYS 172 172 18756 1 . CYS 173 173 18756 1 . GLY 174 174 18756 1 . ALA 175 175 18756 1 . ASP 176 176 18756 1 . VAL 177 177 18756 1 . ASN 178 178 18756 1 . ARG 179 179 18756 1 . VAL 180 180 18756 1 . THR 181 181 18756 1 . TYR 182 182 18756 1 . GLN 183 183 18756 1 . GLY 184 184 18756 1 . TYR 185 185 18756 1 . SER 186 186 18756 1 . PRO 187 187 18756 1 . TYR 188 188 18756 1 . GLN 189 189 18756 1 . LEU 190 190 18756 1 . THR 191 191 18756 1 . TRP 192 192 18756 1 . GLY 193 193 18756 1 . ARG 194 194 18756 1 . PRO 195 195 18756 1 . SER 196 196 18756 1 . THR 197 197 18756 1 . ARG 198 198 18756 1 . ILE 199 199 18756 1 . GLN 200 200 18756 1 . GLN 201 201 18756 1 . GLN 202 202 18756 1 . LEU 203 203 18756 1 . GLY 204 204 18756 1 . GLN 205 205 18756 1 . LEU 206 206 18756 1 . THR 207 207 18756 1 . LEU 208 208 18756 1 . GLU 209 209 18756 1 . ASN 210 210 18756 1 . LEU 211 211 18756 1 . GLN 212 212 18756 1 . MET 213 213 18756 1 . LEU 214 214 18756 1 . PRO 215 215 18756 1 . GLU 216 216 18756 1 . SER 217 217 18756 1 . GLU 218 218 18756 1 . ASP 219 219 18756 1 . GLU 220 220 18756 1 . GLU 221 221 18756 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 18756 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $WT_IkappaBalpha . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18756 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 18756 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $WT_IkappaBalpha . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET11a . . . . . . 18756 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_WT_IkappaBalpha_3x-labelled _Sample.Sf_category sample _Sample.Sf_framecode WT_IkappaBalpha_3x-labelled _Sample.Entry_ID 18756 _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 'WT IkappaBalpha' '[U-13C; U-15N; U-2H]' . . 1 $WT_IkappaBalpha . . 0.1 . . mM . . . . 18756 1 2 2H-Tris '[U-99% 2H]' . . . . . . 25 . . mM . . . . 18756 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18756 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18756 1 5 CHAPS 'natural abundance' . . . . . . 5 . . mM . . . . 18756 1 6 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 18756 1 7 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18756 1 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18756 1 9 'protease inhibitor cocktail' 'natural abundance' . . . . . . 1 . . % . . . . 18756 1 stop_ save_ save_WT_IkappaBalpha_Gly_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode WT_IkappaBalpha_Gly_15N-labelled _Sample.Entry_ID 18756 _Sample.ID 2 _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 'WT IkappaBalpha' [U-15N]-Gly . . 1 $WT_IkappaBalpha . . 0.1 . . mM . . . . 18756 2 2 2H-Tris '[U-99% 2H]' . . . . . . 25 . . mM . . . . 18756 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18756 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18756 2 5 CHAPS 'natural abundance' . . . . . . 5 . . mM . . . . 18756 2 6 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 18756 2 7 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18756 2 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18756 2 9 'protease inhibitor cocktail' 'natural abundance' . . . . . . 1 . . % . . . . 18756 2 stop_ save_ save_WT_IkappaBalpha_Thr_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode WT_IkappaBalpha_Thr_15N-labelled _Sample.Entry_ID 18756 _Sample.ID 3 _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 'WT IkappaBalpha' [U-15N]-Thr . . 1 $WT_IkappaBalpha . . 0.1 . . mM . . . . 18756 3 2 2H-Tris '[U-99% 2H]' . . . . . . 25 . . mM . . . . 18756 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18756 3 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18756 3 5 CHAPS 'natural abundance' . . . . . . 5 . . mM . . . . 18756 3 6 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 18756 3 7 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18756 3 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18756 3 9 'protease inhibitor cocktail' 'natural abundance' . . . . . . 1 . . % . . . . 18756 3 stop_ save_ save_WT_IkappaBalpha_Ala_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode WT_IkappaBalpha_Ala_15N-labelled _Sample.Entry_ID 18756 _Sample.ID 4 _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 'WT IkappaBalpha' [U-15N]-Ala . . 1 $WT_IkappaBalpha . . 0.1 . . mM . . . . 18756 4 2 2H-Tris '[U-99% 2H]' . . . . . . 25 . . mM . . . . 18756 4 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18756 4 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18756 4 5 CHAPS 'natural abundance' . . . . . . 5 . . mM . . . . 18756 4 6 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 18756 4 7 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18756 4 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18756 4 9 'protease inhibitor cocktail' 'natural abundance' . . . . . . 1 . . % . . . . 18756 4 stop_ save_ save_WT_IkappaBalpha_Leu_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode WT_IkappaBalpha_Leu_15N-labelled _Sample.Entry_ID 18756 _Sample.ID 5 _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 'WT IkappaBalpha' [U-15N]-Leu . . 1 $WT_IkappaBalpha . . 0.1 . . mM . . . . 18756 5 2 2H-Tris '[U-99% 2H]' . . . . . . 25 . . mM . . . . 18756 5 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18756 5 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18756 5 5 CHAPS 'natural abundance' . . . . . . 5 . . mM . . . . 18756 5 6 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 18756 5 7 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18756 5 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18756 5 9 'protease inhibitor cocktail' 'natural abundance' . . . . . . 1 . . % . . . . 18756 5 stop_ save_ save_WT_IkappaBalpha_Val_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode WT_IkappaBalpha_Val_15N-labelled _Sample.Entry_ID 18756 _Sample.ID 6 _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 'WT IkappaBalpha' [U-15N]-Val . . 1 $WT_IkappaBalpha . . 0.1 . . mM . . . . 18756 6 2 2H-Tris '[U-99% 2H]' . . . . . . 25 . . mM . . . . 18756 6 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18756 6 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18756 6 5 CHAPS 'natural abundance' . . . . . . 5 . . mM . . . . 18756 6 6 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 18756 6 7 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 18756 6 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18756 6 9 'protease inhibitor cocktail' 'natural abundance' . . . . . . 1 . . % . . . . 18756 6 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 18756 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'These sample conditions were used for all NMR samples.' 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 pH 7.5 . pH 18756 1 pressure 1 . atm 18756 1 temperature 273 . K 18756 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18756 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'One Moon Scientific, Inc.' ; 839 Grant Ave. Westfield, NJ 07090 ; http://www.onemoonscientific.com/index.html 18756 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18756 1 'peak picking' 18756 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18756 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' ; 31 Center Drive, MSC 2560 Bethesda, MD 20892-2560 ; http://spin.niddk.nih.gov/NMRPipe/ 18756 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18756 2 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 18756 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18756 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18756 _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 . . . 18756 1 2 spectrometer_2 Bruker Avance . 800 . . . 18756 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 18756 _Experiment_list.ID 1 _Experiment_list.Details ; Conventional assignment experiments were used to confirm and add to assignments transferred to WT, YLTA, and CPAP IkappaBalpha(67-287) from the assignments of WT IkappaBalpha (67-207) and NFkappaB-bound WT IkappaBalpha (67-287). Specific 15N-labelled HSQCs were also used to confirm assignment transfers. ; 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 '3D HN(CO)CA' no . . . . . . . . . . 1 $WT_IkappaBalpha_3x-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 2 '3D HNCO' no . . . . . . . . . . 1 $WT_IkappaBalpha_3x-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 3 '3D HNCA' no . . . . . . . . . . 1 $WT_IkappaBalpha_3x-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 4 '3D HNCACB' no . . . . . . . . . . 1 $WT_IkappaBalpha_3x-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $WT_IkappaBalpha_Gly_15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $WT_IkappaBalpha_Thr_15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $WT_IkappaBalpha_Ala_15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $WT_IkappaBalpha_Leu_15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $WT_IkappaBalpha_Val_15N-labelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18756 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 18756 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18756 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18756 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18756 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_WT_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode WT_shift_list _Assigned_chem_shift_list.Entry_ID 18756 _Assigned_chem_shift_list.ID 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 $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 '3D HN(CO)CA' . . . 18756 1 2 '3D HNCO' . . . 18756 1 3 '3D HNCA' . . . 18756 1 4 '3D HNCACB' . . . 18756 1 5 '2D 1H-15N HSQC' . . . 18756 1 6 '2D 1H-15N HSQC' . . . 18756 1 7 '2D 1H-15N HSQC' . . . 18756 1 8 '2D 1H-15N HSQC' . . . 18756 1 9 '2D 1H-15N HSQC' . . . 18756 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.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 3 3 GLN CA C 13 55.441 0.46 . . . . . . 69 GLN CA . 18756 1 2 . 1 1 4 4 LEU H H 1 8.382 0.0059 . . . . . . 70 LEU H . 18756 1 3 . 1 1 4 4 LEU CA C 13 53.21 0.46 . . . . . . 70 LEU CA . 18756 1 4 . 1 1 4 4 LEU N N 15 122.592 0.14 . . . . . . 70 LEU N . 18756 1 5 . 1 1 5 5 THR H H 1 8.17 0.0059 . . . . . . 71 THR H . 18756 1 6 . 1 1 5 5 THR CA C 13 60.092 0.46 . . . . . . 71 THR CA . 18756 1 7 . 1 1 5 5 THR N N 15 109.377 0.14 . . . . . . 71 THR N . 18756 1 8 . 1 1 6 6 GLU H H 1 9.454 0.0059 . . . . . . 72 GLU H . 18756 1 9 . 1 1 6 6 GLU CA C 13 58.059 0.46 . . . . . . 72 GLU CA . 18756 1 10 . 1 1 6 6 GLU N N 15 121.388 0.14 . . . . . . 72 GLU N . 18756 1 11 . 1 1 7 7 ASP H H 1 7.766 0.0059 . . . . . . 73 ASP H . 18756 1 12 . 1 1 7 7 ASP CA C 13 53.745 0.46 . . . . . . 73 ASP CA . 18756 1 13 . 1 1 7 7 ASP N N 15 115.518 0.14 . . . . . . 73 ASP N . 18756 1 14 . 1 1 8 8 GLY H H 1 8.4 0.0059 . . . . . . 74 GLY H . 18756 1 15 . 1 1 8 8 GLY CA C 13 45.712 0.46 . . . . . . 74 GLY CA . 18756 1 16 . 1 1 8 8 GLY N N 15 110.666 0.14 . . . . . . 74 GLY N . 18756 1 17 . 1 1 9 9 ASP H H 1 7.202 0.0059 . . . . . . 75 ASP H . 18756 1 18 . 1 1 9 9 ASP CA C 13 55.311 0.46 . . . . . . 75 ASP CA . 18756 1 19 . 1 1 9 9 ASP N N 15 115.432 0.14 . . . . . . 75 ASP N . 18756 1 20 . 1 1 10 10 SER CA C 13 57.134 0.46 . . . . . . 76 SER CA . 18756 1 21 . 1 1 11 11 PHE H H 1 9.879 0.0059 . . . . . . 77 PHE H . 18756 1 22 . 1 1 11 11 PHE CA C 13 61.479 0.46 . . . . . . 77 PHE CA . 18756 1 23 . 1 1 11 11 PHE N N 15 120.29 0.14 . . . . . . 77 PHE N . 18756 1 24 . 1 1 12 12 LEU H H 1 8.016 0.0059 . . . . . . 78 LEU H . 18756 1 25 . 1 1 12 12 LEU CA C 13 56.761 0.46 . . . . . . 78 LEU CA . 18756 1 26 . 1 1 12 12 LEU N N 15 116.407 0.14 . . . . . . 78 LEU N . 18756 1 27 . 1 1 14 14 LEU H H 1 8.152 0.0059 . . . . . . 80 LEU H . 18756 1 28 . 1 1 14 14 LEU CA C 13 57.099 0.46 . . . . . . 80 LEU CA . 18756 1 29 . 1 1 14 14 LEU N N 15 114.621 0.14 . . . . . . 80 LEU N . 18756 1 30 . 1 1 15 15 ALA H H 1 8.375 0.0059 . . . . . . 81 ALA H . 18756 1 31 . 1 1 15 15 ALA CA C 13 55.319 0.46 . . . . . . 81 ALA CA . 18756 1 32 . 1 1 15 15 ALA N N 15 122.564 0.14 . . . . . . 81 ALA N . 18756 1 33 . 1 1 16 16 ILE H H 1 7.468 0.0059 . . . . . . 82 ILE H . 18756 1 34 . 1 1 16 16 ILE CA C 13 65.074 0.46 . . . . . . 82 ILE CA . 18756 1 35 . 1 1 16 16 ILE N N 15 116.116 0.14 . . . . . . 82 ILE N . 18756 1 36 . 1 1 17 17 ILE H H 1 8.71 0.0059 . . . . . . 83 ILE H . 18756 1 37 . 1 1 17 17 ILE CA C 13 65.125 0.46 . . . . . . 83 ILE CA . 18756 1 38 . 1 1 17 17 ILE N N 15 123.189 0.14 . . . . . . 83 ILE N . 18756 1 39 . 1 1 18 18 HIS H H 1 7.951 0.0059 . . . . . . 84 HIS H . 18756 1 40 . 1 1 18 18 HIS CA C 13 57.135 0.46 . . . . . . 84 HIS CA . 18756 1 41 . 1 1 18 18 HIS N N 15 114.738 0.14 . . . . . . 84 HIS N . 18756 1 42 . 1 1 19 19 GLU H H 1 8.288 0.0059 . . . . . . 85 GLU H . 18756 1 43 . 1 1 19 19 GLU CA C 13 57.078 0.46 . . . . . . 85 GLU CA . 18756 1 44 . 1 1 19 19 GLU N N 15 116.766 0.14 . . . . . . 85 GLU N . 18756 1 45 . 1 1 20 20 GLU H H 1 8.217 0.0059 . . . . . . 86 GLU H . 18756 1 46 . 1 1 20 20 GLU CA C 13 53.809 0.46 . . . . . . 86 GLU CA . 18756 1 47 . 1 1 20 20 GLU N N 15 119.357 0.14 . . . . . . 86 GLU N . 18756 1 48 . 1 1 21 21 LYS H H 1 8.039 0.0059 . . . . . . 87 LYS H . 18756 1 49 . 1 1 21 21 LYS CA C 13 60.836 0.46 . . . . . . 87 LYS CA . 18756 1 50 . 1 1 21 21 LYS N N 15 126.566 0.14 . . . . . . 87 LYS N . 18756 1 51 . 1 1 22 22 ALA H H 1 8.611 0.0059 . . . . . . 88 ALA H . 18756 1 52 . 1 1 22 22 ALA CA C 13 54.944 0.46 . . . . . . 88 ALA CA . 18756 1 53 . 1 1 22 22 ALA N N 15 121.206 0.14 . . . . . . 88 ALA N . 18756 1 54 . 1 1 23 23 LEU H H 1 8.502 0.0059 . . . . . . 89 LEU H . 18756 1 55 . 1 1 23 23 LEU CA C 13 57.523 0.46 . . . . . . 89 LEU CA . 18756 1 56 . 1 1 23 23 LEU N N 15 120.476 0.14 . . . . . . 89 LEU N . 18756 1 57 . 1 1 24 24 THR H H 1 8.495 0.0059 . . . . . . 90 THR H . 18756 1 58 . 1 1 24 24 THR CA C 13 68.451 0.46 . . . . . . 90 THR CA . 18756 1 59 . 1 1 24 24 THR N N 15 116.45 0.14 . . . . . . 90 THR N . 18756 1 60 . 1 1 25 25 MET H H 1 8.32 0.0059 . . . . . . 91 MET H . 18756 1 61 . 1 1 25 25 MET CA C 13 57.845 0.46 . . . . . . 91 MET CA . 18756 1 62 . 1 1 25 25 MET N N 15 118.503 0.14 . . . . . . 91 MET N . 18756 1 63 . 1 1 26 26 GLU H H 1 7.871 0.0059 . . . . . . 92 GLU H . 18756 1 64 . 1 1 26 26 GLU CA C 13 58.079 0.46 . . . . . . 92 GLU CA . 18756 1 65 . 1 1 26 26 GLU N N 15 120.845 0.14 . . . . . . 92 GLU N . 18756 1 66 . 1 1 27 27 VAL H H 1 8.637 0.0059 . . . . . . 93 VAL H . 18756 1 67 . 1 1 27 27 VAL CA C 13 66.95 0.46 . . . . . . 93 VAL CA . 18756 1 68 . 1 1 27 27 VAL N N 15 120.016 0.14 . . . . . . 93 VAL N . 18756 1 69 . 1 1 28 28 ILE H H 1 8.373 0.0059 . . . . . . 94 ILE H . 18756 1 70 . 1 1 28 28 ILE CA C 13 65.91 0.46 . . . . . . 94 ILE CA . 18756 1 71 . 1 1 28 28 ILE N N 15 117.195 0.14 . . . . . . 94 ILE N . 18756 1 72 . 1 1 29 29 ARG H H 1 7.793 0.0059 . . . . . . 95 ARG H . 18756 1 73 . 1 1 29 29 ARG CA C 13 59.373 0.46 . . . . . . 95 ARG CA . 18756 1 74 . 1 1 29 29 ARG N N 15 117.216 0.14 . . . . . . 95 ARG N . 18756 1 75 . 1 1 30 30 GLN H H 1 8.102 0.0059 . . . . . . 96 GLN H . 18756 1 76 . 1 1 30 30 GLN CA C 13 57.775 0.46 . . . . . . 96 GLN CA . 18756 1 77 . 1 1 30 30 GLN N N 15 116.019 0.14 . . . . . . 96 GLN N . 18756 1 78 . 1 1 31 31 VAL H H 1 8.021 0.0059 . . . . . . 97 VAL H . 18756 1 79 . 1 1 31 31 VAL CA C 13 60.934 0.46 . . . . . . 97 VAL CA . 18756 1 80 . 1 1 31 31 VAL N N 15 112.106 0.14 . . . . . . 97 VAL N . 18756 1 81 . 1 1 32 32 LYS H H 1 7.325 0.0059 . . . . . . 98 LYS H . 18756 1 82 . 1 1 32 32 LYS CA C 13 57.896 0.46 . . . . . . 98 LYS CA . 18756 1 83 . 1 1 32 32 LYS N N 15 120.173 0.14 . . . . . . 98 LYS N . 18756 1 84 . 1 1 33 33 GLY H H 1 8.905 0.0059 . . . . . . 99 GLY H . 18756 1 85 . 1 1 33 33 GLY CA C 13 45.123 0.46 . . . . . . 99 GLY CA . 18756 1 86 . 1 1 33 33 GLY N N 15 110.556 0.14 . . . . . . 99 GLY N . 18756 1 87 . 1 1 34 34 ASP H H 1 8.266 0.0059 . . . . . . 100 ASP H . 18756 1 88 . 1 1 34 34 ASP CA C 13 52.448 0.46 . . . . . . 100 ASP CA . 18756 1 89 . 1 1 34 34 ASP N N 15 122.607 0.14 . . . . . . 100 ASP N . 18756 1 90 . 1 1 35 35 LEU H H 1 8.346 0.0059 . . . . . . 101 LEU H . 18756 1 91 . 1 1 35 35 LEU CA C 13 57.277 0.46 . . . . . . 101 LEU CA . 18756 1 92 . 1 1 35 35 LEU N N 15 124.97 0.14 . . . . . . 101 LEU N . 18756 1 93 . 1 1 36 36 ALA H H 1 8.389 0.0059 . . . . . . 102 ALA H . 18756 1 94 . 1 1 36 36 ALA CA C 13 54.369 0.46 . . . . . . 102 ALA CA . 18756 1 95 . 1 1 36 36 ALA N N 15 120.313 0.14 . . . . . . 102 ALA N . 18756 1 96 . 1 1 37 37 PHE H H 1 7.703 0.0059 . . . . . . 103 PHE H . 18756 1 97 . 1 1 37 37 PHE CA C 13 60.105 0.46 . . . . . . 103 PHE CA . 18756 1 98 . 1 1 37 37 PHE N N 15 116.384 0.14 . . . . . . 103 PHE N . 18756 1 99 . 1 1 38 38 LEU H H 1 8.218 0.0059 . . . . . . 104 LEU H . 18756 1 100 . 1 1 38 38 LEU CA C 13 56.834 0.46 . . . . . . 104 LEU CA . 18756 1 101 . 1 1 38 38 LEU N N 15 117.282 0.14 . . . . . . 104 LEU N . 18756 1 102 . 1 1 39 39 ASN H H 1 7.905 0.0059 . . . . . . 105 ASN H . 18756 1 103 . 1 1 39 39 ASN CA C 13 51.576 0.46 . . . . . . 105 ASN CA . 18756 1 104 . 1 1 39 39 ASN N N 15 111.266 0.14 . . . . . . 105 ASN N . 18756 1 105 . 1 1 40 40 PHE H H 1 7.123 0.0059 . . . . . . 106 PHE H . 18756 1 106 . 1 1 40 40 PHE CA C 13 60.347 0.46 . . . . . . 106 PHE CA . 18756 1 107 . 1 1 40 40 PHE N N 15 122.575 0.14 . . . . . . 106 PHE N . 18756 1 108 . 1 1 41 41 GLN H H 1 7.44 0.0059 . . . . . . 107 GLN H . 18756 1 109 . 1 1 41 41 GLN CA C 13 53.815 0.46 . . . . . . 107 GLN CA . 18756 1 110 . 1 1 41 41 GLN N N 15 124.953 0.14 . . . . . . 107 GLN N . 18756 1 111 . 1 1 42 42 ASN H H 1 7.506 0.0059 . . . . . . 108 ASN H . 18756 1 112 . 1 1 42 42 ASN CA C 13 51.25 0.46 . . . . . . 108 ASN CA . 18756 1 113 . 1 1 42 42 ASN N N 15 119.525 0.14 . . . . . . 108 ASN N . 18756 1 114 . 1 1 43 43 ASN H H 1 8.103 0.0059 . . . . . . 109 ASN H . 18756 1 115 . 1 1 43 43 ASN CA C 13 55.45 0.46 . . . . . . 109 ASN CA . 18756 1 116 . 1 1 43 43 ASN N N 15 116.182 0.14 . . . . . . 109 ASN N . 18756 1 117 . 1 1 44 44 LEU H H 1 7.499 0.0059 . . . . . . 110 LEU H . 18756 1 118 . 1 1 44 44 LEU CA C 13 54.741 0.46 . . . . . . 110 LEU CA . 18756 1 119 . 1 1 44 44 LEU N N 15 121.681 0.14 . . . . . . 110 LEU N . 18756 1 120 . 1 1 45 45 GLN H H 1 8.604 0.0059 . . . . . . 111 GLN H . 18756 1 121 . 1 1 45 45 GLN CA C 13 57.22 0.46 . . . . . . 111 GLN CA . 18756 1 122 . 1 1 45 45 GLN N N 15 113.244 0.14 . . . . . . 111 GLN N . 18756 1 123 . 1 1 46 46 GLN H H 1 8.376 0.0059 . . . . . . 112 GLN H . 18756 1 124 . 1 1 46 46 GLN CA C 13 55.098 0.46 . . . . . . 112 GLN CA . 18756 1 125 . 1 1 46 46 GLN N N 15 116.022 0.14 . . . . . . 112 GLN N . 18756 1 126 . 1 1 47 47 THR H H 1 9.993 0.0059 . . . . . . 113 THR H . 18756 1 127 . 1 1 47 47 THR CA C 13 60.086 0.46 . . . . . . 113 THR CA . 18756 1 128 . 1 1 47 47 THR N N 15 120.94 0.14 . . . . . . 113 THR N . 18756 1 129 . 1 1 48 48 PRO CA C 13 65.644 0.46 . . . . . . 114 PRO CA . 18756 1 130 . 1 1 49 49 LEU H H 1 8.65 0.0059 . . . . . . 115 LEU H . 18756 1 131 . 1 1 49 49 LEU CA C 13 57.56 0.46 . . . . . . 115 LEU CA . 18756 1 132 . 1 1 49 49 LEU N N 15 117.97 0.14 . . . . . . 115 LEU N . 18756 1 133 . 1 1 50 50 HIS CA C 13 63.597 0.46 . . . . . . 116 HIS CA . 18756 1 134 . 1 1 51 51 LEU H H 1 7.757 0.0059 . . . . . . 117 LEU H . 18756 1 135 . 1 1 51 51 LEU CA C 13 56.978 0.46 . . . . . . 117 LEU CA . 18756 1 136 . 1 1 51 51 LEU N N 15 115.815 0.14 . . . . . . 117 LEU N . 18756 1 137 . 1 1 52 52 ALA H H 1 9.002 0.0059 . . . . . . 118 ALA H . 18756 1 138 . 1 1 52 52 ALA CA C 13 54.882 0.46 . . . . . . 118 ALA CA . 18756 1 139 . 1 1 52 52 ALA N N 15 125.179 0.14 . . . . . . 118 ALA N . 18756 1 140 . 1 1 53 53 VAL H H 1 7.453 0.0059 . . . . . . 119 VAL H . 18756 1 141 . 1 1 53 53 VAL CA C 13 65.524 0.46 . . . . . . 119 VAL CA . 18756 1 142 . 1 1 53 53 VAL N N 15 116.103 0.14 . . . . . . 119 VAL N . 18756 1 143 . 1 1 54 54 ILE CA C 13 64.987 0.46 . . . . . . 120 ILE CA . 18756 1 144 . 1 1 55 55 THR H H 1 7.629 0.0059 . . . . . . 121 THR H . 18756 1 145 . 1 1 55 55 THR CA C 13 61.099 0.46 . . . . . . 121 THR CA . 18756 1 146 . 1 1 55 55 THR N N 15 104.591 0.14 . . . . . . 121 THR N . 18756 1 147 . 1 1 56 56 ASN H H 1 7.919 0.0059 . . . . . . 122 ASN H . 18756 1 148 . 1 1 56 56 ASN CA C 13 53.736 0.46 . . . . . . 122 ASN CA . 18756 1 149 . 1 1 56 56 ASN N N 15 117.604 0.14 . . . . . . 122 ASN N . 18756 1 150 . 1 1 57 57 GLN H H 1 8.375 0.0059 . . . . . . 123 GLN H . 18756 1 151 . 1 1 57 57 GLN CA C 13 53.45 0.46 . . . . . . 123 GLN CA . 18756 1 152 . 1 1 57 57 GLN N N 15 114.362 0.14 . . . . . . 123 GLN N . 18756 1 153 . 1 1 58 58 PRO CA C 13 64.517 0.46 . . . . . . 124 PRO CA . 18756 1 154 . 1 1 59 59 GLU H H 1 9.601 0.0059 . . . . . . 125 GLU H . 18756 1 155 . 1 1 59 59 GLU CA C 13 58.622 0.46 . . . . . . 125 GLU CA . 18756 1 156 . 1 1 59 59 GLU N N 15 119.177 0.14 . . . . . . 125 GLU N . 18756 1 157 . 1 1 60 60 ILE CA C 13 62.292 0.46 . . . . . . 126 ILE CA . 18756 1 158 . 1 1 61 61 ALA H H 1 7.585 0.0059 . . . . . . 127 ALA H . 18756 1 159 . 1 1 61 61 ALA CA C 13 55.079 0.46 . . . . . . 127 ALA CA . 18756 1 160 . 1 1 61 61 ALA N N 15 122.194 0.14 . . . . . . 127 ALA N . 18756 1 161 . 1 1 62 62 GLU H H 1 8.425 0.0059 . . . . . . 128 GLU H . 18756 1 162 . 1 1 62 62 GLU CA C 13 59.649 0.46 . . . . . . 128 GLU CA . 18756 1 163 . 1 1 62 62 GLU N N 15 116.75 0.14 . . . . . . 128 GLU N . 18756 1 164 . 1 1 63 63 ALA H H 1 7.447 0.0059 . . . . . . 129 ALA H . 18756 1 165 . 1 1 63 63 ALA CA C 13 54.376 0.46 . . . . . . 129 ALA CA . 18756 1 166 . 1 1 63 63 ALA N N 15 122.307 0.14 . . . . . . 129 ALA N . 18756 1 167 . 1 1 64 64 LEU H H 1 8.516 0.0059 . . . . . . 130 LEU H . 18756 1 168 . 1 1 64 64 LEU CA C 13 57.508 0.46 . . . . . . 130 LEU CA . 18756 1 169 . 1 1 64 64 LEU N N 15 120.04 0.14 . . . . . . 130 LEU N . 18756 1 170 . 1 1 65 65 LEU CA C 13 57.931 0.46 . . . . . . 131 LEU CA . 18756 1 171 . 1 1 66 66 GLY H H 1 8.635 0.0059 . . . . . . 132 GLY H . 18756 1 172 . 1 1 66 66 GLY CA C 13 46.426 0.46 . . . . . . 132 GLY CA . 18756 1 173 . 1 1 66 66 GLY N N 15 109.267 0.14 . . . . . . 132 GLY N . 18756 1 174 . 1 1 67 67 ALA H H 1 7.609 0.0059 . . . . . . 133 ALA H . 18756 1 175 . 1 1 67 67 ALA CA C 13 51.721 0.46 . . . . . . 133 ALA CA . 18756 1 176 . 1 1 67 67 ALA N N 15 121.137 0.14 . . . . . . 133 ALA N . 18756 1 177 . 1 1 68 68 GLY H H 1 7.664 0.0059 . . . . . . 134 GLY H . 18756 1 178 . 1 1 68 68 GLY CA C 13 44.355 0.46 . . . . . . 134 GLY CA . 18756 1 179 . 1 1 68 68 GLY N N 15 102.308 0.14 . . . . . . 134 GLY N . 18756 1 180 . 1 1 69 69 CYS H H 1 7.803 0.0059 . . . . . . 135 CYS H . 18756 1 181 . 1 1 69 69 CYS CA C 13 59.397 0.46 . . . . . . 135 CYS CA . 18756 1 182 . 1 1 69 69 CYS N N 15 117.608 0.14 . . . . . . 135 CYS N . 18756 1 183 . 1 1 70 70 ASP H H 1 8.972 0.0059 . . . . . . 136 ASP H . 18756 1 184 . 1 1 70 70 ASP CA C 13 50.719 0.46 . . . . . . 136 ASP CA . 18756 1 185 . 1 1 70 70 ASP N N 15 122.005 0.14 . . . . . . 136 ASP N . 18756 1 186 . 1 1 71 71 PRO CA C 13 62.846 0.46 . . . . . . 137 PRO CA . 18756 1 187 . 1 1 72 72 GLU H H 1 8.887 0.0059 . . . . . . 138 GLU H . 18756 1 188 . 1 1 72 72 GLU CA C 13 56.354 0.46 . . . . . . 138 GLU CA . 18756 1 189 . 1 1 72 72 GLU N N 15 118.082 0.14 . . . . . . 138 GLU N . 18756 1 190 . 1 1 73 73 LEU H H 1 6.429 0.0059 . . . . . . 139 LEU H . 18756 1 191 . 1 1 73 73 LEU CA C 13 55.559 0.46 . . . . . . 139 LEU CA . 18756 1 192 . 1 1 73 73 LEU N N 15 118.454 0.14 . . . . . . 139 LEU N . 18756 1 193 . 1 1 74 74 ARG H H 1 8.523 0.0059 . . . . . . 140 ARG H . 18756 1 194 . 1 1 74 74 ARG CA C 13 52.963 0.46 . . . . . . 140 ARG CA . 18756 1 195 . 1 1 74 74 ARG N N 15 117.45 0.14 . . . . . . 140 ARG N . 18756 1 196 . 1 1 75 75 ASP H H 1 7.718 0.0059 . . . . . . 141 ASP H . 18756 1 197 . 1 1 75 75 ASP CA C 13 52.321 0.46 . . . . . . 141 ASP CA . 18756 1 198 . 1 1 75 75 ASP N N 15 118.832 0.14 . . . . . . 141 ASP N . 18756 1 199 . 1 1 76 76 PHE H H 1 7.837 0.0059 . . . . . . 142 PHE H . 18756 1 200 . 1 1 76 76 PHE CA C 13 58.876 0.46 . . . . . . 142 PHE CA . 18756 1 201 . 1 1 76 76 PHE N N 15 115.81 0.14 . . . . . . 142 PHE N . 18756 1 202 . 1 1 77 77 ARG H H 1 7.804 0.0059 . . . . . . 143 ARG H . 18756 1 203 . 1 1 77 77 ARG CA C 13 55.1 0.46 . . . . . . 143 ARG CA . 18756 1 204 . 1 1 77 77 ARG N N 15 120.63 0.14 . . . . . . 143 ARG N . 18756 1 205 . 1 1 78 78 GLY H H 1 8.291 0.0059 . . . . . . 144 GLY H . 18756 1 206 . 1 1 78 78 GLY CA C 13 44.968 0.46 . . . . . . 144 GLY CA . 18756 1 207 . 1 1 78 78 GLY N N 15 112.741 0.14 . . . . . . 144 GLY N . 18756 1 208 . 1 1 79 79 ASN H H 1 8.605 0.0059 . . . . . . 145 ASN H . 18756 1 209 . 1 1 79 79 ASN CA C 13 53.386 0.46 . . . . . . 145 ASN CA . 18756 1 210 . 1 1 79 79 ASN N N 15 119.518 0.14 . . . . . . 145 ASN N . 18756 1 211 . 1 1 81 81 PRO CA C 13 65.882 0.46 . . . . . . 147 PRO CA . 18756 1 212 . 1 1 82 82 LEU H H 1 8.016 0.0059 . . . . . . 148 LEU H . 18756 1 213 . 1 1 82 82 LEU CA C 13 57.18 0.46 . . . . . . 148 LEU CA . 18756 1 214 . 1 1 82 82 LEU N N 15 116.411 0.14 . . . . . . 148 LEU N . 18756 1 215 . 1 1 83 83 HIS H H 1 8.108 0.0059 . . . . . . 149 HIS H . 18756 1 216 . 1 1 83 83 HIS CA C 13 62.352 0.46 . . . . . . 149 HIS CA . 18756 1 217 . 1 1 83 83 HIS N N 15 121.044 0.14 . . . . . . 149 HIS N . 18756 1 218 . 1 1 84 84 LEU H H 1 7.47 0.0059 . . . . . . 150 LEU H . 18756 1 219 . 1 1 84 84 LEU CA C 13 57.149 0.46 . . . . . . 150 LEU CA . 18756 1 220 . 1 1 84 84 LEU N N 15 114.795 0.14 . . . . . . 150 LEU N . 18756 1 221 . 1 1 85 85 ALA H H 1 8.147 0.0059 . . . . . . 151 ALA H . 18756 1 222 . 1 1 85 85 ALA CA C 13 54.848 0.46 . . . . . . 151 ALA CA . 18756 1 223 . 1 1 85 85 ALA N N 15 121.175 0.14 . . . . . . 151 ALA N . 18756 1 224 . 1 1 86 86 CYS H H 1 7.937 0.0059 . . . . . . 152 CYS H . 18756 1 225 . 1 1 86 86 CYS CA C 13 63.955 0.46 . . . . . . 152 CYS CA . 18756 1 226 . 1 1 86 86 CYS N N 15 114.723 0.14 . . . . . . 152 CYS N . 18756 1 227 . 1 1 87 87 GLU H H 1 8.152 0.0059 . . . . . . 153 GLU H . 18756 1 228 . 1 1 87 87 GLU CA C 13 58.067 0.46 . . . . . . 153 GLU CA . 18756 1 229 . 1 1 87 87 GLU N N 15 117.629 0.14 . . . . . . 153 GLU N . 18756 1 230 . 1 1 88 88 GLN CA C 13 55.863 0.46 . . . . . . 154 GLN CA . 18756 1 231 . 1 1 89 89 GLY H H 1 7.302 0.0059 . . . . . . 155 GLY H . 18756 1 232 . 1 1 89 89 GLY CA C 13 44.608 0.46 . . . . . . 155 GLY CA . 18756 1 233 . 1 1 89 89 GLY N N 15 108.567 0.14 . . . . . . 155 GLY N . 18756 1 234 . 1 1 90 90 CYS CA C 13 57.372 0.46 . . . . . . 156 CYS CA . 18756 1 235 . 1 1 91 91 LEU H H 1 8.42 0.0059 . . . . . . 157 LEU H . 18756 1 236 . 1 1 91 91 LEU CA C 13 57.911 0.46 . . . . . . 157 LEU CA . 18756 1 237 . 1 1 91 91 LEU N N 15 131.029 0.14 . . . . . . 157 LEU N . 18756 1 238 . 1 1 92 92 ALA H H 1 8.915 0.0059 . . . . . . 158 ALA H . 18756 1 239 . 1 1 92 92 ALA CA C 13 54.458 0.46 . . . . . . 158 ALA CA . 18756 1 240 . 1 1 92 92 ALA N N 15 122.12 0.14 . . . . . . 158 ALA N . 18756 1 241 . 1 1 93 93 SER CA C 13 62.847 0.46 . . . . . . 159 SER CA . 18756 1 242 . 1 1 94 94 VAL H H 1 8.194 0.0059 . . . . . . 160 VAL H . 18756 1 243 . 1 1 94 94 VAL CA C 13 66.685 0.46 . . . . . . 160 VAL CA . 18756 1 244 . 1 1 94 94 VAL N N 15 121.748 0.14 . . . . . . 160 VAL N . 18756 1 245 . 1 1 95 95 GLY H H 1 8.573 0.0059 . . . . . . 161 GLY H . 18756 1 246 . 1 1 95 95 GLY CA C 13 47.076 0.46 . . . . . . 161 GLY CA . 18756 1 247 . 1 1 95 95 GLY N N 15 107.61 0.14 . . . . . . 161 GLY N . 18756 1 248 . 1 1 96 96 VAL H H 1 7.785 0.0059 . . . . . . 162 VAL H . 18756 1 249 . 1 1 96 96 VAL CA C 13 65.439 0.46 . . . . . . 162 VAL CA . 18756 1 250 . 1 1 96 96 VAL N N 15 119.942 0.14 . . . . . . 162 VAL N . 18756 1 251 . 1 1 97 97 LEU H H 1 8.217 0.0059 . . . . . . 163 LEU H . 18756 1 252 . 1 1 97 97 LEU CA C 13 57.103 0.46 . . . . . . 163 LEU CA . 18756 1 253 . 1 1 97 97 LEU N N 15 117.252 0.14 . . . . . . 163 LEU N . 18756 1 254 . 1 1 98 98 THR H H 1 7.656 0.0059 . . . . . . 164 THR H . 18756 1 255 . 1 1 98 98 THR CA C 13 62.695 0.46 . . . . . . 164 THR CA . 18756 1 256 . 1 1 98 98 THR N N 15 104.329 0.14 . . . . . . 164 THR N . 18756 1 257 . 1 1 99 99 GLN H H 1 8.054 0.0059 . . . . . . 165 GLN H . 18756 1 258 . 1 1 99 99 GLN CA C 13 56.87 0.46 . . . . . . 165 GLN CA . 18756 1 259 . 1 1 99 99 GLN N N 15 119.837 0.14 . . . . . . 165 GLN N . 18756 1 260 . 1 1 100 100 SER CA C 13 58.605 0.46 . . . . . . 166 SER CA . 18756 1 261 . 1 1 101 101 CYS H H 1 7.248 0.0059 . . . . . . 167 CYS H . 18756 1 262 . 1 1 101 101 CYS CA C 13 56.989 0.46 . . . . . . 167 CYS CA . 18756 1 263 . 1 1 101 101 CYS N N 15 116.864 0.14 . . . . . . 167 CYS N . 18756 1 264 . 1 1 102 102 THR CA C 13 61.444 0.46 . . . . . . 168 THR CA . 18756 1 265 . 1 1 103 103 THR H H 1 9.015 0.0059 . . . . . . 169 THR H . 18756 1 266 . 1 1 103 103 THR CA C 13 67.456 0.46 . . . . . . 169 THR CA . 18756 1 267 . 1 1 103 103 THR N N 15 117.919 0.14 . . . . . . 169 THR N . 18756 1 268 . 1 1 104 104 PRO CA C 13 65.611 0.46 . . . . . . 170 PRO CA . 18756 1 269 . 1 1 105 105 HIS H H 1 7.295 0.0059 . . . . . . 171 HIS H . 18756 1 270 . 1 1 105 105 HIS CA C 13 58.074 0.46 . . . . . . 171 HIS CA . 18756 1 271 . 1 1 105 105 HIS N N 15 115.574 0.14 . . . . . . 171 HIS N . 18756 1 272 . 1 1 106 106 LEU H H 1 8.592 0.0059 . . . . . . 172 LEU H . 18756 1 273 . 1 1 106 106 LEU CA C 13 57.559 0.46 . . . . . . 172 LEU CA . 18756 1 274 . 1 1 106 106 LEU N N 15 121.725 0.14 . . . . . . 172 LEU N . 18756 1 275 . 1 1 107 107 HIS H H 1 8.338 0.0059 . . . . . . 173 HIS H . 18756 1 276 . 1 1 107 107 HIS CA C 13 58.731 0.46 . . . . . . 173 HIS CA . 18756 1 277 . 1 1 107 107 HIS N N 15 115.576 0.14 . . . . . . 173 HIS N . 18756 1 278 . 1 1 108 108 SER H H 1 7.712 0.0059 . . . . . . 174 SER H . 18756 1 279 . 1 1 108 108 SER CA C 13 60.905 0.46 . . . . . . 174 SER CA . 18756 1 280 . 1 1 108 108 SER N N 15 112.356 0.14 . . . . . . 174 SER N . 18756 1 281 . 1 1 109 109 ILE H H 1 8.861 0.0059 . . . . . . 175 ILE H . 18756 1 282 . 1 1 109 109 ILE CA C 13 65.208 0.46 . . . . . . 175 ILE CA . 18756 1 283 . 1 1 109 109 ILE N N 15 122.21 0.14 . . . . . . 175 ILE N . 18756 1 284 . 1 1 110 110 LEU H H 1 8.334 0.0059 . . . . . . 176 LEU H . 18756 1 285 . 1 1 110 110 LEU CA C 13 56.719 0.46 . . . . . . 176 LEU CA . 18756 1 286 . 1 1 110 110 LEU N N 15 117.791 0.14 . . . . . . 176 LEU N . 18756 1 287 . 1 1 111 111 LYS H H 1 7.422 0.0059 . . . . . . 177 LYS H . 18756 1 288 . 1 1 111 111 LYS CA C 13 55.738 0.46 . . . . . . 177 LYS CA . 18756 1 289 . 1 1 111 111 LYS N N 15 116.117 0.14 . . . . . . 177 LYS N . 18756 1 290 . 1 1 112 112 ALA H H 1 7.44 0.0059 . . . . . . 178 ALA H . 18756 1 291 . 1 1 112 112 ALA CA C 13 52.655 0.46 . . . . . . 178 ALA CA . 18756 1 292 . 1 1 112 112 ALA N N 15 122.918 0.14 . . . . . . 178 ALA N . 18756 1 293 . 1 1 113 113 THR H H 1 9.114 0.0059 . . . . . . 179 THR H . 18756 1 294 . 1 1 113 113 THR CA C 13 58.331 0.46 . . . . . . 179 THR CA . 18756 1 295 . 1 1 113 113 THR N N 15 113.181 0.14 . . . . . . 179 THR N . 18756 1 296 . 1 1 114 114 ASN H H 1 8.173 0.0059 . . . . . . 180 ASN H . 18756 1 297 . 1 1 114 114 ASN CA C 13 50.427 0.46 . . . . . . 180 ASN CA . 18756 1 298 . 1 1 114 114 ASN N N 15 121.478 0.14 . . . . . . 180 ASN N . 18756 1 299 . 1 1 115 115 TYR H H 1 8.009 0.0059 . . . . . . 181 TYR H . 18756 1 300 . 1 1 115 115 TYR CA C 13 57.415 0.46 . . . . . . 181 TYR CA . 18756 1 301 . 1 1 115 115 TYR N N 15 116.411 0.14 . . . . . . 181 TYR N . 18756 1 302 . 1 1 116 116 ASN H H 1 7.692 0.0059 . . . . . . 182 ASN H . 18756 1 303 . 1 1 116 116 ASN CA C 13 52.573 0.46 . . . . . . 182 ASN CA . 18756 1 304 . 1 1 116 116 ASN N N 15 117.245 0.14 . . . . . . 182 ASN N . 18756 1 305 . 1 1 117 117 GLY H H 1 8.252 0.0059 . . . . . . 183 GLY H . 18756 1 306 . 1 1 117 117 GLY CA C 13 44.87 0.46 . . . . . . 183 GLY CA . 18756 1 307 . 1 1 117 117 GLY N N 15 106.542 0.14 . . . . . . 183 GLY N . 18756 1 308 . 1 1 118 118 HIS H H 1 7.587 0.0059 . . . . . . 184 HIS H . 18756 1 309 . 1 1 118 118 HIS CA C 13 54.661 0.46 . . . . . . 184 HIS CA . 18756 1 310 . 1 1 118 118 HIS N N 15 116.518 0.14 . . . . . . 184 HIS N . 18756 1 311 . 1 1 119 119 THR CA C 13 59.618 0.46 . . . . . . 185 THR CA . 18756 1 312 . 1 1 120 120 CYS H H 1 9.666 0.0059 . . . . . . 186 CYS H . 18756 1 313 . 1 1 120 120 CYS CA C 13 64.312 0.46 . . . . . . 186 CYS CA . 18756 1 314 . 1 1 120 120 CYS N N 15 119.945 0.14 . . . . . . 186 CYS N . 18756 1 315 . 1 1 121 121 LEU H H 1 8.395 0.0059 . . . . . . 187 LEU H . 18756 1 316 . 1 1 121 121 LEU CA C 13 57.841 0.46 . . . . . . 187 LEU CA . 18756 1 317 . 1 1 121 121 LEU N N 15 121.461 0.14 . . . . . . 187 LEU N . 18756 1 318 . 1 1 122 122 HIS H H 1 7.955 0.0059 . . . . . . 188 HIS H . 18756 1 319 . 1 1 122 122 HIS CA C 13 60.492 0.46 . . . . . . 188 HIS CA . 18756 1 320 . 1 1 122 122 HIS N N 15 121.531 0.14 . . . . . . 188 HIS N . 18756 1 321 . 1 1 123 123 LEU H H 1 8.017 0.0059 . . . . . . 189 LEU H . 18756 1 322 . 1 1 123 123 LEU CA C 13 57.69 0.46 . . . . . . 189 LEU CA . 18756 1 323 . 1 1 123 123 LEU N N 15 116.34 0.14 . . . . . . 189 LEU N . 18756 1 324 . 1 1 124 124 ALA H H 1 8.261 0.0059 . . . . . . 190 ALA H . 18756 1 325 . 1 1 124 124 ALA CA C 13 54.47 0.46 . . . . . . 190 ALA CA . 18756 1 326 . 1 1 124 124 ALA N N 15 118.389 0.14 . . . . . . 190 ALA N . 18756 1 327 . 1 1 126 126 ILE CA C 13 64.159 0.46 . . . . . . 192 ILE CA . 18756 1 328 . 1 1 127 127 HIS H H 1 7.944 0.0059 . . . . . . 193 HIS H . 18756 1 329 . 1 1 127 127 HIS CA C 13 56.731 0.46 . . . . . . 193 HIS CA . 18756 1 330 . 1 1 127 127 HIS N N 15 118.664 0.14 . . . . . . 193 HIS N . 18756 1 331 . 1 1 128 128 GLY H H 1 7.567 0.0059 . . . . . . 194 GLY H . 18756 1 332 . 1 1 128 128 GLY CA C 13 45.93 0.46 . . . . . . 194 GLY CA . 18756 1 333 . 1 1 128 128 GLY N N 15 107.868 0.14 . . . . . . 194 GLY N . 18756 1 334 . 1 1 129 129 TYR H H 1 8.196 0.0059 . . . . . . 195 TYR H . 18756 1 335 . 1 1 129 129 TYR CA C 13 54.707 0.46 . . . . . . 195 TYR CA . 18756 1 336 . 1 1 129 129 TYR N N 15 120.255 0.14 . . . . . . 195 TYR N . 18756 1 337 . 1 1 130 130 LEU H H 1 8.192 0.0059 . . . . . . 196 LEU H . 18756 1 338 . 1 1 130 130 LEU CA C 13 58.539 0.46 . . . . . . 196 LEU CA . 18756 1 339 . 1 1 130 130 LEU N N 15 124.378 0.14 . . . . . . 196 LEU N . 18756 1 340 . 1 1 131 131 GLY H H 1 8.783 0.0059 . . . . . . 197 GLY H . 18756 1 341 . 1 1 131 131 GLY CA C 13 46.471 0.46 . . . . . . 197 GLY CA . 18756 1 342 . 1 1 131 131 GLY N N 15 106.603 0.14 . . . . . . 197 GLY N . 18756 1 343 . 1 1 132 132 ILE H H 1 7.383 0.0059 . . . . . . 198 ILE H . 18756 1 344 . 1 1 132 132 ILE CA C 13 64.981 0.46 . . . . . . 198 ILE CA . 18756 1 345 . 1 1 132 132 ILE N N 15 121.485 0.14 . . . . . . 198 ILE N . 18756 1 346 . 1 1 133 133 VAL H H 1 8.107 0.0059 . . . . . . 199 VAL H . 18756 1 347 . 1 1 133 133 VAL CA C 13 67.379 0.46 . . . . . . 199 VAL CA . 18756 1 348 . 1 1 133 133 VAL N N 15 120.154 0.14 . . . . . . 199 VAL N . 18756 1 349 . 1 1 134 134 GLU H H 1 7.945 0.0059 . . . . . . 200 GLU H . 18756 1 350 . 1 1 134 134 GLU CA C 13 59.602 0.46 . . . . . . 200 GLU CA . 18756 1 351 . 1 1 134 134 GLU N N 15 116.079 0.14 . . . . . . 200 GLU N . 18756 1 352 . 1 1 135 135 LEU H H 1 7.651 0.0059 . . . . . . 201 LEU H . 18756 1 353 . 1 1 135 135 LEU CA C 13 57.457 0.46 . . . . . . 201 LEU CA . 18756 1 354 . 1 1 135 135 LEU N N 15 120.117 0.14 . . . . . . 201 LEU N . 18756 1 355 . 1 1 136 136 LEU H H 1 8.87 0.0059 . . . . . . 202 LEU H . 18756 1 356 . 1 1 136 136 LEU CA C 13 57.703 0.46 . . . . . . 202 LEU CA . 18756 1 357 . 1 1 136 136 LEU N N 15 118.082 0.14 . . . . . . 202 LEU N . 18756 1 358 . 1 1 137 137 VAL CA C 13 66.61 0.46 . . . . . . 203 VAL CA . 18756 1 359 . 1 1 138 138 SER H H 1 8.216 0.0059 . . . . . . 204 SER H . 18756 1 360 . 1 1 138 138 SER CA C 13 61.495 0.46 . . . . . . 204 SER CA . 18756 1 361 . 1 1 138 138 SER N N 15 118.796 0.14 . . . . . . 204 SER N . 18756 1 362 . 1 1 139 139 LEU H H 1 7.651 0.0059 . . . . . . 205 LEU H . 18756 1 363 . 1 1 139 139 LEU CA C 13 54.856 0.46 . . . . . . 205 LEU CA . 18756 1 364 . 1 1 139 139 LEU N N 15 120.098 0.14 . . . . . . 205 LEU N . 18756 1 365 . 1 1 140 140 GLY H H 1 7.772 0.0059 . . . . . . 206 GLY H . 18756 1 366 . 1 1 140 140 GLY CA C 13 44.331 0.46 . . . . . . 206 GLY CA . 18756 1 367 . 1 1 140 140 GLY N N 15 103.707 0.14 . . . . . . 206 GLY N . 18756 1 368 . 1 1 141 141 ALA H H 1 8.345 0.0059 . . . . . . 207 ALA H . 18756 1 369 . 1 1 141 141 ALA CA C 13 52.363 0.46 . . . . . . 207 ALA CA . 18756 1 370 . 1 1 141 141 ALA N N 15 124.275 0.14 . . . . . . 207 ALA N . 18756 1 371 . 1 1 142 142 ASP H H 1 8.461 0.0059 . . . . . . 208 ASP H . 18756 1 372 . 1 1 142 142 ASP CA C 13 53.099 0.46 . . . . . . 208 ASP CA . 18756 1 373 . 1 1 142 142 ASP N N 15 119.768 0.14 . . . . . . 208 ASP N . 18756 1 374 . 1 1 143 143 VAL H H 1 9.062 0.0059 . . . . . . 209 VAL H . 18756 1 375 . 1 1 143 143 VAL CA C 13 62.842 0.46 . . . . . . 209 VAL CA . 18756 1 376 . 1 1 143 143 VAL N N 15 129.805 0.14 . . . . . . 209 VAL N . 18756 1 377 . 1 1 144 144 ASN H H 1 8.753 0.0059 . . . . . . 210 ASN H . 18756 1 378 . 1 1 144 144 ASN CA C 13 52.697 0.46 . . . . . . 210 ASN CA . 18756 1 379 . 1 1 144 144 ASN N N 15 118.926 0.14 . . . . . . 210 ASN N . 18756 1 380 . 1 1 145 145 ALA H H 1 7.061 0.0059 . . . . . . 211 ALA H . 18756 1 381 . 1 1 145 145 ALA CA C 13 53.335 0.46 . . . . . . 211 ALA CA . 18756 1 382 . 1 1 145 145 ALA N N 15 121.209 0.14 . . . . . . 211 ALA N . 18756 1 383 . 1 1 146 146 GLN H H 1 9.174 0.0059 . . . . . . 212 GLN H . 18756 1 384 . 1 1 146 146 GLN CA C 13 53.507 0.46 . . . . . . 212 GLN CA . 18756 1 385 . 1 1 146 146 GLN N N 15 122.494 0.14 . . . . . . 212 GLN N . 18756 1 386 . 1 1 164 164 PRO CA C 13 67.34 0.46 . . . . . . 230 PRO CA . 18756 1 387 . 1 1 165 165 ASP H H 1 7.967 0.0059 . . . . . . 231 ASP H . 18756 1 388 . 1 1 165 165 ASP CA C 13 56.89 0.46 . . . . . . 231 ASP CA . 18756 1 389 . 1 1 165 165 ASP N N 15 119.117 0.14 . . . . . . 231 ASP N . 18756 1 390 . 1 1 166 166 LEU H H 1 7.526 0.0059 . . . . . . 232 LEU H . 18756 1 391 . 1 1 166 166 LEU CA C 13 56.31 0.46 . . . . . . 232 LEU CA . 18756 1 392 . 1 1 166 166 LEU N N 15 122.33 0.14 . . . . . . 232 LEU N . 18756 1 393 . 1 1 167 167 VAL CA C 13 67.351 0.46 . . . . . . 233 VAL CA . 18756 1 394 . 1 1 168 168 SER H H 1 8.069 0.0059 . . . . . . 234 SER H . 18756 1 395 . 1 1 168 168 SER CA C 13 61.565 0.46 . . . . . . 234 SER CA . 18756 1 396 . 1 1 168 168 SER N N 15 111.472 0.14 . . . . . . 234 SER N . 18756 1 397 . 1 1 169 169 LEU H H 1 7.789 0.0059 . . . . . . 235 LEU H . 18756 1 398 . 1 1 169 169 LEU CA C 13 57.159 0.46 . . . . . . 235 LEU CA . 18756 1 399 . 1 1 169 169 LEU N N 15 122.179 0.14 . . . . . . 235 LEU N . 18756 1 400 . 1 1 171 171 LEU CA C 13 57.621 0.46 . . . . . . 237 LEU CA . 18756 1 401 . 1 1 172 172 LYS H H 1 8.085 0.0059 . . . . . . 238 LYS H . 18756 1 402 . 1 1 172 172 LYS CA C 13 59.067 0.46 . . . . . . 238 LYS CA . 18756 1 403 . 1 1 172 172 LYS N N 15 123.427 0.14 . . . . . . 238 LYS N . 18756 1 404 . 1 1 173 173 CYS H H 1 8.052 0.0059 . . . . . . 239 CYS H . 18756 1 405 . 1 1 173 173 CYS CA C 13 60.305 0.46 . . . . . . 239 CYS CA . 18756 1 406 . 1 1 173 173 CYS N N 15 115.136 0.14 . . . . . . 239 CYS N . 18756 1 407 . 1 1 174 174 GLY H H 1 7.718 0.0059 . . . . . . 240 GLY H . 18756 1 408 . 1 1 174 174 GLY CA C 13 45.165 0.46 . . . . . . 240 GLY CA . 18756 1 409 . 1 1 174 174 GLY N N 15 105.358 0.14 . . . . . . 240 GLY N . 18756 1 410 . 1 1 175 175 ALA H H 1 8.245 0.0059 . . . . . . 241 ALA H . 18756 1 411 . 1 1 175 175 ALA CA C 13 52.606 0.46 . . . . . . 241 ALA CA . 18756 1 412 . 1 1 175 175 ALA N N 15 122.276 0.14 . . . . . . 241 ALA N . 18756 1 413 . 1 1 176 176 ASP H H 1 8.964 0.0059 . . . . . . 242 ASP H . 18756 1 414 . 1 1 176 176 ASP CA C 13 52.606 0.46 . . . . . . 242 ASP CA . 18756 1 415 . 1 1 176 176 ASP N N 15 120.769 0.14 . . . . . . 242 ASP N . 18756 1 416 . 1 1 177 177 VAL H H 1 8.463 0.0059 . . . . . . 243 VAL H . 18756 1 417 . 1 1 177 177 VAL CA C 13 62.416 0.46 . . . . . . 243 VAL CA . 18756 1 418 . 1 1 177 177 VAL N N 15 122.449 0.14 . . . . . . 243 VAL N . 18756 1 419 . 1 1 213 213 MET CA C 13 55.194 0.46 . . . . . . 279 MET CA . 18756 1 420 . 1 1 214 214 LEU H H 1 8.384 0.0059 . . . . . . 280 LEU H . 18756 1 421 . 1 1 214 214 LEU CA C 13 52.569 0.46 . . . . . . 280 LEU CA . 18756 1 422 . 1 1 214 214 LEU N N 15 125.001 0.14 . . . . . . 280 LEU N . 18756 1 423 . 1 1 215 215 PRO CA C 13 62.546 0.46 . . . . . . 281 PRO CA . 18756 1 424 . 1 1 216 216 GLU H H 1 8.555 0.0059 . . . . . . 282 GLU H . 18756 1 425 . 1 1 216 216 GLU CA C 13 56.056 0.46 . . . . . . 282 GLU CA . 18756 1 426 . 1 1 216 216 GLU N N 15 121.015 0.14 . . . . . . 282 GLU N . 18756 1 427 . 1 1 217 217 SER H H 1 8.452 0.0059 . . . . . . 283 SER H . 18756 1 428 . 1 1 217 217 SER CA C 13 57.732 0.46 . . . . . . 283 SER CA . 18756 1 429 . 1 1 217 217 SER N N 15 116.754 0.14 . . . . . . 283 SER N . 18756 1 430 . 1 1 218 218 GLU H H 1 8.681 0.0059 . . . . . . 284 GLU H . 18756 1 431 . 1 1 218 218 GLU CA C 13 56.041 0.46 . . . . . . 284 GLU CA . 18756 1 432 . 1 1 218 218 GLU N N 15 122.948 0.14 . . . . . . 284 GLU N . 18756 1 433 . 1 1 219 219 ASP H H 1 8.442 0.0059 . . . . . . 285 ASP H . 18756 1 434 . 1 1 219 219 ASP CA C 13 54.137 0.46 . . . . . . 285 ASP CA . 18756 1 435 . 1 1 219 219 ASP N N 15 121.468 0.14 . . . . . . 285 ASP N . 18756 1 436 . 1 1 220 220 GLU H H 1 8.434 0.0059 . . . . . . 286 GLU H . 18756 1 437 . 1 1 220 220 GLU CA C 13 56.068 0.46 . . . . . . 286 GLU CA . 18756 1 438 . 1 1 220 220 GLU N N 15 121.461 0.14 . . . . . . 286 GLU N . 18756 1 439 . 1 1 221 221 GLU H H 1 8.157 0.0059 . . . . . . 287 GLU H . 18756 1 440 . 1 1 221 221 GLU CA C 13 57.693 0.46 . . . . . . 287 GLU CA . 18756 1 441 . 1 1 221 221 GLU N N 15 127.273 0.14 . . . . . . 287 GLU N . 18756 1 stop_ save_