data_26708 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Assignment of Human NEMO residues 258-350 ; _BMRB_accession_number 26708 _BMRB_flat_file_name bmr26708.str _Entry_type original _Submission_date 2015-11-24 _Accession_date 2015-11-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Halander Jenny . . 2 Messias Ana C. . 3 Geerlof Arie . . 4 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 75 "13C chemical shifts" 148 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-14 original BMRB . stop_ _Original_release_date 2016-01-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Inhibition of Canonical NF-kB Signaling by a Small Molecule Targeting NEMO-Ubiquitin Interaction ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26740240 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vincendeau Michelle . . 2 Kamyar Hadian . . 3 Messias Ana C. . 4 Brenke Jara K. . 5 Halander Jenny . . 6 Griesbach Richard . . 7 Greczmiel Ute . . 8 Bertossi Arianna . . 9 Stehle Ralf . . 10 Nagel Daniel . . 11 Demski Kathrin . . 12 Velvarska Hana . . 13 Niessing Dierk . . 14 Geerlof Arie . . 15 Sattler Michael . . 16 Krappmann Daniel . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18934 _Page_last 18934 _Year 2016 _Details . loop_ _Keyword NEMO NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NEMO _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NEMO 1' $NEMO 'NEMO 2' $NEMO stop_ _System_molecular_weight 22023 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'NEMO 1' 2 'NEMO 2' stop_ loop_ _Biological_function 'activation of NF-kappaB-inducing kinase activity' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NEMO _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NEMO _Molecular_mass 11011.5 _Mol_thiol_state unknown loop_ _Biological_function 'activation of NF-kappaB-inducing kinase activity' 'inflammatory response' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GAMQLEDLKQQLQQAEEALV AKQEVIDKLKEEAEQHKIVM ETVPVLKAQADIYKADFQAE RQAREKLAEKKELLQEQLEQ LQREYSKLKASCQES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . ALA 3 258 MET 4 259 GLN 5 260 LEU 6 261 GLU 7 262 ASP 8 263 LEU 9 264 LYS 10 265 GLN 11 266 GLN 12 267 LEU 13 268 GLN 14 269 GLN 15 270 ALA 16 271 GLU 17 272 GLU 18 273 ALA 19 274 LEU 20 275 VAL 21 276 ALA 22 277 LYS 23 278 GLN 24 279 GLU 25 280 VAL 26 281 ILE 27 282 ASP 28 283 LYS 29 284 LEU 30 285 LYS 31 286 GLU 32 287 GLU 33 288 ALA 34 289 GLU 35 290 GLN 36 291 HIS 37 292 LYS 38 293 ILE 39 294 VAL 40 295 MET 41 296 GLU 42 297 THR 43 298 VAL 44 299 PRO 45 300 VAL 46 301 LEU 47 302 LYS 48 303 ALA 49 304 GLN 50 305 ALA 51 306 ASP 52 307 ILE 53 308 TYR 54 309 LYS 55 310 ALA 56 311 ASP 57 312 PHE 58 313 GLN 59 314 ALA 60 315 GLU 61 316 ARG 62 317 GLN 63 318 ALA 64 319 ARG 65 320 GLU 66 321 LYS 67 322 LEU 68 323 ALA 69 324 GLU 70 325 LYS 71 326 LYS 72 327 GLU 73 328 LEU 74 329 LEU 75 330 GLN 76 331 GLU 77 332 GLN 78 333 LEU 79 334 GLU 80 335 GLN 81 336 LEU 82 337 GLN 83 338 ARG 84 339 GLU 85 340 TYR 86 341 SER 87 342 LYS 88 343 LEU 89 344 LYS 90 345 ALA 91 346 SER 92 347 CYS 93 348 GLN 94 349 GLU 95 350 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNIPROT Q9Y6K9 NEMO_HUMAN . . . . . PDB 4BWN 'NEMO CC2-LZ DOMAIN' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NEMO Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $NEMO 'recombinant technology' . Escherichia coli Rosetta(DE3) pETM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NEMO 1.2 mM '[U-13C; U-15N; U-2H]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium NaCl' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AV III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM sodium phosphate pH 7.0, 50mM NaCl and 10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D HN(CO)CACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NEMO 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 259 4 GLN H H 8.433 0.020 1 2 259 4 GLN CA C 55.679 0.3 1 3 259 4 GLN CB C 28.201 0.3 1 4 259 4 GLN N N 121.103 0.3 1 5 260 5 LEU H H 8.327 0.020 1 6 260 5 LEU CA C 57.914 0.3 1 7 260 5 LEU CB C 40.683 0.3 1 8 260 5 LEU N N 122.561 0.3 1 9 261 6 GLU H H 8.463 0.020 1 10 261 6 GLU CA C 58.950 0.3 1 11 261 6 GLU CB C 27.679 0.3 1 12 261 6 GLU N N 117.236 0.3 1 13 262 7 ASP H H 7.568 0.020 1 14 262 7 ASP CA C 56.384 0.3 1 15 262 7 ASP CB C 40.048 0.3 1 16 262 7 ASP N N 119.679 0.3 1 17 263 8 LEU H H 7.811 0.020 1 18 263 8 LEU CA C 57.521 0.3 1 19 263 8 LEU CB C 41.089 0.3 1 20 263 8 LEU N N 121.417 0.3 1 21 264 9 LYS H H 8.270 0.020 1 22 264 9 LYS CA C 59.714 0.3 1 23 264 9 LYS CB C 30.901 0.3 1 24 264 9 LYS N N 118.541 0.3 1 25 265 10 GLN H H 7.775 0.020 1 26 265 10 GLN CA C 58.382 0.3 1 27 265 10 GLN CB C 27.159 0.3 1 28 265 10 GLN N N 119.758 0.3 1 29 266 11 GLN H H 8.113 0.020 1 30 266 11 GLN CA C 58.806 0.3 1 31 266 11 GLN CB C 27.971 0.3 1 32 266 11 GLN N N 120.335 0.3 1 33 267 12 LEU H H 8.539 0.020 1 34 267 12 LEU CA C 57.543 0.3 1 35 267 12 LEU CB C 40.003 0.3 1 36 267 12 LEU N N 122.672 0.3 1 37 268 13 GLN H H 7.940 0.020 1 38 268 13 GLN CA C 58.678 0.3 1 39 268 13 GLN CB C 26.845 0.3 1 40 268 13 GLN N N 120.012 0.3 1 41 269 14 GLN H H 7.996 0.020 1 42 269 14 GLN CA C 58.332 0.3 1 43 269 14 GLN CB C 27.159 0.3 1 44 269 14 GLN N N 117.889 0.3 1 45 270 15 ALA H H 8.086 0.020 1 46 270 15 ALA CA C 54.608 0.3 1 47 270 15 ALA CB C 16.469 0.3 1 48 270 15 ALA N N 124.591 0.3 1 49 271 16 GLU H H 8.540 0.020 1 50 271 16 GLU CA C 59.336 0.3 1 51 271 16 GLU CB C 28.027 0.3 1 52 271 16 GLU N N 118.382 0.3 1 53 272 17 GLU H H 8.082 0.020 1 54 272 17 GLU CA C 58.876 0.3 1 55 272 17 GLU N N 120.108 0.3 1 56 273 18 ALA H H 8.048 0.020 1 57 273 18 ALA CA C 54.262 0.3 1 58 273 18 ALA CB C 17.219 0.3 1 59 273 18 ALA N N 124.034 0.3 1 60 274 19 LEU H H 8.218 0.020 1 61 274 19 LEU CA C 58.062 0.3 1 62 274 19 LEU CB C 40.691 0.3 1 63 274 19 LEU N N 121.438 0.3 1 64 275 20 VAL H H 7.447 0.020 1 65 275 20 VAL CA C 65.761 0.3 1 66 275 20 VAL CB C 30.675 0.3 1 67 275 20 VAL N N 120.846 0.3 1 68 276 21 ALA H H 7.647 0.020 1 69 276 21 ALA CA C 54.608 0.3 1 70 276 21 ALA CB C 16.801 0.3 1 71 276 21 ALA N N 122.530 0.3 1 72 277 22 LYS H H 8.399 0.020 1 73 277 22 LYS CA C 58.654 0.3 1 74 277 22 LYS CB C 31.370 0.3 1 75 277 22 LYS N N 117.103 0.3 1 76 278 23 GLN H H 8.032 0.020 1 77 278 23 GLN CA C 57.395 0.3 1 78 278 23 GLN CB C 26.774 0.3 1 79 278 23 GLN N N 119.921 0.3 1 80 279 24 GLU H H 7.870 0.020 1 81 279 24 GLU CA C 59.033 0.3 1 82 279 24 GLU CB C 28.309 0.3 1 83 279 24 GLU N N 118.901 0.3 1 84 280 25 VAL H H 7.253 0.020 1 85 280 25 VAL CA C 66.176 0.3 1 86 280 25 VAL CB C 30.270 0.3 1 87 280 25 VAL N N 120.263 0.3 1 88 281 26 ILE H H 7.876 0.020 1 89 281 26 ILE CA C 66.109 0.3 1 90 281 26 ILE CB C 36.694 0.3 1 91 281 26 ILE N N 120.987 0.3 1 92 282 27 ASP H H 8.679 0.020 1 93 282 27 ASP CA C 57.321 0.3 1 94 282 27 ASP CB C 38.750 0.3 1 95 282 27 ASP N N 119.291 0.3 1 96 283 28 LYS H H 7.791 0.020 1 97 283 28 LYS CA C 58.468 0.3 1 98 283 28 LYS CB C 30.812 0.3 1 99 283 28 LYS N N 121.856 0.3 1 100 284 29 LEU H H 8.482 0.020 1 101 284 29 LEU CA C 57.640 0.3 1 102 284 29 LEU CB C 41.466 0.3 1 103 284 29 LEU N N 120.890 0.3 1 104 285 30 LYS H H 8.937 0.020 1 105 285 30 LYS CA C 59.838 0.3 1 106 285 30 LYS CB C 30.882 0.3 1 107 285 30 LYS N N 121.301 0.3 1 108 286 31 GLU H H 7.759 0.020 1 109 286 31 GLU CA C 58.993 0.3 1 110 286 31 GLU CB C 28.306 0.3 1 111 286 31 GLU N N 121.867 0.3 1 112 288 33 ALA H H 8.074 0.020 1 113 288 33 ALA CA C 54.410 0.3 1 114 288 33 ALA CB C 16.589 0.3 1 115 288 33 ALA N N 121.158 0.3 1 116 289 34 GLU H H 7.571 0.020 1 117 289 34 GLU CA C 58.506 0.3 1 118 289 34 GLU CB C 27.954 0.3 1 119 289 34 GLU N N 118.312 0.3 1 120 290 35 GLN H H 7.339 0.020 1 121 290 35 GLN CA C 57.790 0.3 1 122 290 35 GLN CB C 26.426 0.3 1 123 290 35 GLN N N 118.598 0.3 1 124 291 36 HIS H H 8.368 0.020 1 125 291 36 HIS CA C 56.631 0.3 1 126 291 36 HIS CB C 29.141 0.3 1 127 291 36 HIS N N 119.437 0.3 1 128 292 37 LYS H H 7.984 0.020 1 129 292 37 LYS CA C 59.492 0.3 1 130 292 37 LYS CB C 31.021 0.3 1 131 292 37 LYS N N 120.016 0.3 1 132 293 38 ILE H H 7.157 0.020 1 133 293 38 ILE CA C 63.859 0.3 1 134 293 38 ILE CB C 36.661 0.3 1 135 293 38 ILE N N 117.930 0.3 1 136 294 39 VAL H H 7.282 0.020 1 137 294 39 VAL CA C 65.488 0.3 1 138 294 39 VAL CB C 30.534 0.3 1 139 294 39 VAL N N 119.758 0.3 1 140 295 40 MET H H 8.648 0.020 1 141 295 40 MET CA C 58.925 0.3 1 142 295 40 MET CB C 31.342 0.3 1 143 295 40 MET N N 120.049 0.3 1 144 296 41 GLU H H 7.976 0.020 1 145 296 41 GLU CA C 58.086 0.3 1 146 296 41 GLU CB C 28.376 0.3 1 147 296 41 GLU N N 118.500 0.3 1 148 297 42 THR H H 7.713 0.020 1 149 297 42 THR CA C 63.366 0.3 1 150 297 42 THR CB C 69.354 0.3 1 151 297 42 THR N N 110.173 0.3 1 152 298 43 VAL H H 7.394 0.020 1 153 298 43 VAL CA C 68.621 0.3 1 154 298 43 VAL CB C 28.167 0.3 1 155 298 43 VAL N N 122.827 0.3 1 156 300 45 VAL H H 6.720 0.020 1 157 300 45 VAL CA C 65.241 0.3 1 158 300 45 VAL CB C 30.604 0.3 1 159 300 45 VAL N N 118.732 0.3 1 160 301 46 LEU H H 8.122 0.020 1 161 301 46 LEU CA C 57.127 0.3 1 162 301 46 LEU CB C 41.619 0.3 1 163 301 46 LEU N N 121.663 0.3 1 164 302 47 LYS H H 8.484 0.020 1 165 302 47 LYS CA C 59.394 0.3 1 166 302 47 LYS CB C 31.128 0.3 1 167 302 47 LYS N N 120.704 0.3 1 168 303 48 ALA H H 7.645 0.020 1 169 303 48 ALA CA C 54.312 0.3 1 170 303 48 ALA CB C 16.678 0.3 1 171 303 48 ALA N N 120.852 0.3 1 172 304 49 GLN H H 8.138 0.020 1 173 304 49 GLN CA C 57.927 0.3 1 174 304 49 GLN CB C 27.294 0.3 1 175 304 49 GLN N N 117.354 0.3 1 176 305 50 ALA H H 7.911 0.020 1 177 305 50 ALA CA C 55.679 0.3 1 178 305 50 ALA CB C 16.543 0.3 1 179 305 50 ALA N N 120.489 0.3 1 180 306 51 ASP H H 7.793 0.020 1 181 306 51 ASP CA C 56.777 0.3 1 182 306 51 ASP CB C 39.263 0.3 1 183 306 51 ASP N N 116.986 0.3 1 184 310 55 ALA H H 8.136 0.020 1 185 310 55 ALA CA C 54.613 0.3 1 186 310 55 ALA CB C 16.407 0.3 1 187 310 55 ALA N N 124.554 0.3 1 188 311 56 ASP H H 7.900 0.020 1 189 311 56 ASP CA C 64.353 0.3 1 190 311 56 ASP CB C 36.423 0.3 1 191 311 56 ASP N N 123.633 0.3 1 192 312 57 PHE H H 7.900 0.020 1 193 312 57 PHE CA C 59.414 0.3 1 194 312 57 PHE CB C 36.829 0.3 1 195 312 57 PHE N N 118.623 0.3 1 196 313 58 GLN H H 8.342 0.020 1 197 313 58 GLN CA C 59.896 0.3 1 198 313 58 GLN CB C 31.056 0.3 1 199 313 58 GLN N N 121.028 0.3 1 200 314 59 ALA H H 7.703 0.020 1 201 314 59 ALA CA C 54.478 0.3 1 202 314 59 ALA CB C 16.813 0.3 1 203 314 59 ALA N N 122.318 0.3 1 204 322 67 LEU H H 7.874 0.020 1 205 322 67 LEU CA C 57.198 0.3 1 206 322 67 LEU CB C 41.187 0.3 1 207 322 67 LEU N N 122.001 0.3 1 208 323 68 ALA H H 8.605 0.020 1 209 323 68 ALA CA C 55.002 0.3 1 210 323 68 ALA CB C 16.678 0.3 1 211 323 68 ALA N N 122.707 0.3 1 212 324 69 GLU H H 7.540 0.020 1 213 324 69 GLU CA C 58.678 0.3 1 214 324 69 GLU CB C 28.724 0.3 1 215 324 69 GLU N N 118.478 0.3 1 216 325 70 LYS H H 7.646 0.020 1 217 325 70 LYS CA C 58.129 0.3 1 218 325 70 LYS CB C 30.971 0.3 1 219 325 70 LYS N N 119.264 0.3 1 220 326 71 LYS H H 8.706 0.020 1 221 326 71 LYS CA C 60.158 0.3 1 222 326 71 LYS CB C 31.081 0.3 1 223 326 71 LYS N N 120.908 0.3 1 224 327 72 GLU H H 7.978 0.020 1 225 327 72 GLU CA C 58.580 0.3 1 226 327 72 GLU CB C 27.958 0.3 1 227 327 72 GLU N N 118.618 0.3 1 228 333 78 LEU H H 8.651 0.020 1 229 333 78 LEU CA C 57.963 0.3 1 230 333 78 LEU CB C 40.886 0.3 1 231 333 78 LEU N N 122.627 0.3 1 232 334 79 GLU H H 8.181 0.020 1 233 334 79 GLU CA C 59.048 0.3 1 234 334 79 GLU CB C 27.971 0.3 1 235 334 79 GLU N N 119.344 0.3 1 236 335 80 GLN H H 8.040 0.020 1 237 335 80 GLN CA C 58.382 0.3 1 238 335 80 GLN CB C 26.889 0.3 1 239 335 80 GLN N N 118.802 0.3 1 240 336 81 LEU H H 8.058 0.020 1 241 336 81 LEU CA C 56.828 0.3 1 242 336 81 LEU CB C 39.737 0.3 1 243 336 81 LEU N N 122.060 0.3 1 244 337 82 GLN H H 8.781 0.020 1 245 337 82 GLN CA C 59.073 0.3 1 246 337 82 GLN CB C 26.844 0.3 1 247 337 82 GLN N N 119.890 0.3 1 248 338 83 ARG H H 7.688 0.020 1 249 338 83 ARG CA C 59.073 0.3 1 250 338 83 ARG CB C 28.444 0.3 1 251 338 83 ARG N N 120.286 0.3 1 252 339 84 GLU H H 8.058 0.020 1 253 339 84 GLU CA C 58.673 0.3 1 254 339 84 GLU CB C 28.444 0.3 1 255 339 84 GLU N N 121.022 0.3 1 256 340 85 TYR H H 9.368 0.020 1 257 340 85 TYR CA C 61.170 0.3 1 258 340 85 TYR CB C 37.635 0.3 1 259 340 85 TYR N N 122.961 0.3 1 260 341 86 SER H H 8.338 0.020 1 261 341 86 SER CA C 61.510 0.3 1 262 341 86 SER N N 114.614 0.3 1 263 342 87 LYS H H 7.735 0.020 1 264 342 87 LYS CA C 58.873 0.3 1 265 342 87 LYS CB C 31.216 0.3 1 266 342 87 LYS N N 122.641 0.3 1 267 343 88 LEU H H 7.903 0.020 1 268 343 88 LEU CA C 56.912 0.3 1 269 343 88 LEU CB C 40.142 0.3 1 270 343 88 LEU N N 122.574 0.3 1 271 344 89 LYS H H 8.460 0.020 1 272 344 89 LYS CA C 59.076 0.3 1 273 344 89 LYS CB C 30.608 0.3 1 274 344 89 LYS N N 119.533 0.3 1 275 345 90 ALA H H 7.400 0.020 1 276 345 90 ALA CA C 53.666 0.3 1 277 345 90 ALA CB C 17.219 0.3 1 278 345 90 ALA N N 118.563 0.3 1 279 346 91 SER H H 7.650 0.020 1 280 346 91 SER CA C 59.246 0.3 1 281 346 91 SER CB C 63.244 0.3 1 282 346 91 SER N N 112.609 0.3 1 283 347 92 CYS H H 7.886 0.020 1 284 347 92 CYS CA C 56.101 0.3 1 285 347 92 CYS CB C 42.374 0.3 1 286 347 92 CYS N N 120.841 0.3 1 287 348 93 GLN H H 8.057 0.020 1 288 348 93 GLN CA C 55.357 0.3 1 289 348 93 GLN CB C 28.376 0.3 1 290 348 93 GLN N N 120.890 0.3 1 291 349 94 GLU H H 8.213 0.020 1 292 349 94 GLU CA C 56.088 0.3 1 293 349 94 GLU CB C 29.352 0.3 1 294 349 94 GLU N N 122.814 0.3 1 295 350 95 SER H H 7.846 0.020 1 296 350 95 SER CA C 59.492 0.3 1 297 350 95 SER CB C 64.165 0.3 1 298 350 95 SER N N 122.687 0.3 1 stop_ save_