data_27895 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for dimerization domain of NF-kappaB p50 subunit ; _BMRB_accession_number 27895 _BMRB_flat_file_name bmr27895.str _Entry_type original _Submission_date 2019-05-09 _Accession_date 2019-05-09 _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 Mukherjee Sulakshana P. . 2 Kumar Manish . . 3 Dadhwal Prikshat . . 4 Atreya Hanudatta S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 201 "13C chemical shifts" 297 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-31 update BMRB 'update entry citation' 2019-11-25 original author 'original release' stop_ _Original_release_date 2019-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignments of the dimeric domain of the p50 NF-kappaB subunit ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31446566 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Manish . . 2 Dadhwal Prikshat . . 3 Atreya Hanudatta S. . 4 Mukherjee Sulakshana P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9 _Page_last 11 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NF-kappaB p50 dimerization domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'p50 dimerization domain' $p50-DD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p50-DD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p50-DD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MASNLKIVRMDRTAGCVTGG EEIYLLCDKVQKDDIQIRFY EEEENGGVWEGFGDFSPTDV HRQFAIVFKTPKYKDVNITK PASVFVQLRRKSDLETSEPK PFLYYPE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 244 MET 2 245 ALA 3 246 SER 4 247 ASN 5 248 LEU 6 249 LYS 7 250 ILE 8 251 VAL 9 252 ARG 10 253 MET 11 254 ASP 12 255 ARG 13 256 THR 14 257 ALA 15 258 GLY 16 259 CYS 17 260 VAL 18 261 THR 19 262 GLY 20 263 GLY 21 264 GLU 22 265 GLU 23 266 ILE 24 267 TYR 25 268 LEU 26 269 LEU 27 270 CYS 28 271 ASP 29 272 LYS 30 273 VAL 31 274 GLN 32 275 LYS 33 276 ASP 34 277 ASP 35 278 ILE 36 279 GLN 37 280 ILE 38 281 ARG 39 282 PHE 40 283 TYR 41 284 GLU 42 285 GLU 43 286 GLU 44 287 GLU 45 288 ASN 46 289 GLY 47 290 GLY 48 291 VAL 49 292 TRP 50 293 GLU 51 294 GLY 52 295 PHE 53 296 GLY 54 297 ASP 55 298 PHE 56 299 SER 57 300 PRO 58 301 THR 59 302 ASP 60 303 VAL 61 304 HIS 62 305 ARG 63 306 GLN 64 307 PHE 65 308 ALA 66 309 ILE 67 310 VAL 68 311 PHE 69 312 LYS 70 313 THR 71 314 PRO 72 315 LYS 73 316 TYR 74 317 LYS 75 318 ASP 76 319 VAL 77 320 ASN 78 321 ILE 79 322 THR 80 323 LYS 81 324 PRO 82 325 ALA 83 326 SER 84 327 VAL 85 328 PHE 86 329 VAL 87 330 GLN 88 331 LEU 89 332 ARG 90 333 ARG 91 334 LYS 92 335 SER 93 336 ASP 94 337 LEU 95 338 GLU 96 339 THR 97 340 SER 98 341 GLU 99 342 PRO 100 343 LYS 101 344 PRO 102 345 PHE 103 346 LEU 104 347 TYR 105 348 TYR 106 349 PRO 107 350 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p50-DD Mouse 10090 Eukaryota Metazoa Mus musculus 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 $p50-DD 'recombinant technology' . Escherichia coli BL-21(DE3) pET 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 $p50-DD 1.2 mM '[U-98% 13C; U-98% 15N]' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p50-DD 2 mM [U-15N] NaCl 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p50-DD 1.2 mM '[U-99% 13C; U-99% 15N]' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address Keller . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Ascend _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.8 . pH pressure 1 . atm temperature 298 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'p50 dimerization domain' _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 1 246 3 SER C C 174.917 . 1 2 247 4 ASN H H 8.619 . 1 3 247 4 ASN HA H 4.628 . 1 4 247 4 ASN C C 176.187 . 1 5 247 4 ASN CA C 53.43 . 1 6 247 4 ASN CB C 38.705 . 1 7 247 4 ASN N N 120.132 . 1 8 248 5 LEU H H 8.234 . 1 9 248 5 LEU HA H 4.447 . 1 10 248 5 LEU C C 176.892 . 1 11 248 5 LEU CA C 54.139 . 1 12 248 5 LEU CB C 43.959 . 1 13 248 5 LEU N N 121.582 . 1 14 249 6 LYS H H 8.684 . 1 15 249 6 LYS HA H 4.702 . 1 16 249 6 LYS C C 175.67 . 1 17 249 6 LYS CA C 56.949 . 1 18 249 6 LYS CB C 37.147 . 1 19 249 6 LYS N N 122.148 . 1 20 250 7 ILE H H 9.091 . 1 21 250 7 ILE C C 175.552 . 1 22 250 7 ILE CA C 62.39 . 1 23 250 7 ILE CB C 37.757 . 1 24 250 7 ILE N N 126.003 . 1 25 251 8 VAL H H 9.086 . 1 26 251 8 VAL HA H 3.86 . 1 27 251 8 VAL C C 177.157 . 1 28 251 8 VAL CA C 65.489 . 1 29 251 8 VAL CB C 32.296 . 1 30 251 8 VAL N N 129.482 . 1 31 252 9 ARG H H 7.7 . 1 32 252 9 ARG HA H 4.631 . 1 33 252 9 ARG C C 174.236 . 1 34 252 9 ARG CA C 55.751 . 1 35 252 9 ARG CB C 34.3 . 1 36 252 9 ARG N N 114.301 . 1 37 253 10 MET H H 8.621 . 1 38 253 10 MET HA H 5.423 . 1 39 253 10 MET C C 175.387 . 1 40 253 10 MET CA C 54.997 . 1 41 253 10 MET CB C 38.029 . 1 42 253 10 MET N N 119.804 . 1 43 254 11 ASP H H 8.301 . 1 44 254 11 ASP HA H 3.803 . 1 45 254 11 ASP C C 175.579 . 1 46 254 11 ASP CA C 55.231 . 1 47 254 11 ASP CB C 37.655 . 1 48 254 11 ASP N N 119.539 . 1 49 255 12 ARG H H 7.18 . 1 50 255 12 ARG HA H 4.677 . 1 51 255 12 ARG C C 175.411 . 1 52 255 12 ARG CA C 55.442 . 1 53 255 12 ARG CB C 33.89 . 1 54 255 12 ARG N N 119.358 . 1 55 256 13 THR H H 8.455 . 1 56 256 13 THR HA H 4.553 . 1 57 256 13 THR C C 172.733 . 1 58 256 13 THR CA C 60.217 . 1 59 256 13 THR CB C 68.463 . 1 60 256 13 THR N N 109.282 . 1 61 257 14 ALA H H 7.267 . 1 62 257 14 ALA HA H 4.186 . 1 63 257 14 ALA C C 176.822 . 1 64 257 14 ALA CA C 49.756 . 1 65 257 14 ALA CB C 23.267 . 1 66 257 14 ALA N N 123.912 . 1 67 258 15 GLY H H 8.398 . 1 68 258 15 GLY HA2 H 4.303 . 9 69 258 15 GLY HA3 H 4.303 . 9 70 258 15 GLY C C 171.18 . 1 71 258 15 GLY CA C 44.785 . 1 72 258 15 GLY N N 107.974 . 1 73 259 16 CYS H H 9.021 . 1 74 259 16 CYS HA H 4.275 . 1 75 259 16 CYS C C 179.265 . 1 76 259 16 CYS CA C 59.027 . 1 77 259 16 CYS CB C 27.691 . 1 78 259 16 CYS N N 120.109 . 1 79 260 17 VAL H H 8.468 . 1 80 260 17 VAL HA H 3.938 . 1 81 260 17 VAL C C 175.459 . 1 82 260 17 VAL CA C 64.83 . 1 83 260 17 VAL CB C 33.046 . 1 84 260 17 VAL N N 123.17 . 1 85 261 18 THR H H 7.357 . 1 86 261 18 THR HA H 3.906 . 1 87 261 18 THR C C 176.559 . 1 88 261 18 THR CA C 64.004 . 1 89 261 18 THR CB C 68.666 . 1 90 261 18 THR N N 109.501 . 1 91 262 19 GLY H H 7.728 . 1 92 262 19 GLY HA2 H 3.673 . 2 93 262 19 GLY HA3 H 3.897 . 2 94 262 19 GLY C C 174.144 . 1 95 262 19 GLY CA C 44.405 . 1 96 262 19 GLY N N 106.192 . 1 97 263 20 GLY H H 9.069 . 1 98 263 20 GLY HA2 H 3.645 . 2 99 263 20 GLY HA3 H 3.729 . 2 100 263 20 GLY C C 175.22 . 1 101 263 20 GLY CA C 46.097 . 1 102 263 20 GLY N N 106.988 . 1 103 264 21 GLU H H 7.837 . 1 104 264 21 GLU HA H 4.441 . 1 105 264 21 GLU C C 176.163 . 1 106 264 21 GLU CA C 55.459 . 1 107 264 21 GLU CB C 31.313 . 1 108 264 21 GLU N N 119.373 . 1 109 265 22 GLU H H 8.664 . 1 110 265 22 GLU HA H 4.452 . 1 111 265 22 GLU C C 176.516 . 1 112 265 22 GLU CA C 56.923 . 1 113 265 22 GLU CB C 31.954 . 1 114 265 22 GLU N N 123.337 . 1 115 266 23 ILE H H 9.203 . 1 116 266 23 ILE HA H 4.365 . 1 117 266 23 ILE C C 174.048 . 1 118 266 23 ILE CA C 60.229 . 1 119 266 23 ILE CB C 39.909 . 1 120 266 23 ILE N N 128.354 . 1 121 267 24 TYR H H 8.704 . 1 122 267 24 TYR HA H 4.851 . 1 123 267 24 TYR C C 173.766 . 1 124 267 24 TYR CA C 56.39 . 1 125 267 24 TYR CB C 39.116 . 1 126 267 24 TYR N N 125.651 . 1 127 268 25 LEU H H 9.006 . 1 128 268 25 LEU HA H 5.026 . 1 129 268 25 LEU C C 175.152 . 1 130 268 25 LEU CA C 54.128 . 1 131 268 25 LEU CB C 46.29 . 1 132 268 25 LEU N N 125.052 . 1 133 269 26 LEU H H 9.372 . 1 134 269 26 LEU C C 176.124 . 1 135 269 26 LEU CA C 53.932 . 1 136 269 26 LEU CB C 39.545 . 1 137 269 26 LEU N N 125.032 . 1 138 270 27 CYS H H 8.862 . 1 139 270 27 CYS HA H 5.594 . 1 140 270 27 CYS C C 175.005 . 1 141 270 27 CYS CA C 54.665 . 1 142 270 27 CYS CB C 34.507 . 1 143 270 27 CYS N N 122.193 . 1 144 271 28 ASP H H 7.395 . 1 145 271 28 ASP HA H 5.334 . 1 146 271 28 ASP C C 175.881 . 1 147 271 28 ASP CA C 54.964 . 1 148 271 28 ASP CB C 41.758 . 1 149 271 28 ASP N N 118.048 . 1 150 272 29 LYS H H 8.221 . 1 151 272 29 LYS HA H 3.649 . 1 152 272 29 LYS C C 178.466 . 1 153 272 29 LYS CA C 58.695 . 1 154 272 29 LYS CB C 32.891 . 1 155 272 29 LYS N N 118.477 . 1 156 273 30 VAL H H 8.528 . 1 157 273 30 VAL HA H 4.48 . 1 158 273 30 VAL C C 177.456 . 1 159 273 30 VAL CA C 58.891 . 1 160 273 30 VAL CB C 35.919 . 1 161 273 30 VAL N N 120.154 . 1 162 274 31 GLN H H 8.631 . 1 163 274 31 GLN HA H 4.589 . 1 164 274 31 GLN C C 179.063 . 1 165 274 31 GLN CA C 54.287 . 1 166 274 31 GLN CB C 29.771 . 1 167 274 31 GLN N N 120.194 . 1 168 275 32 LYS H H 8.836 . 1 169 275 32 LYS HA H 3.999 . 1 170 275 32 LYS C C 175.529 . 1 171 275 32 LYS CA C 59.85 . 1 172 275 32 LYS CB C 32.41 . 1 173 275 32 LYS N N 123.617 . 1 174 276 33 ASP H H 8.242 . 1 175 276 33 ASP HA H 4.787 . 1 176 276 33 ASP C C 174.721 . 1 177 276 33 ASP CA C 53.69 . 1 178 276 33 ASP CB C 40.758 . 1 179 276 33 ASP N N 116.347 . 1 180 277 34 ASP H H 8.124 . 1 181 277 34 ASP HA H 5.156 . 1 182 277 34 ASP C C 175.626 . 1 183 277 34 ASP CA C 52.675 . 1 184 277 34 ASP CB C 41.801 . 1 185 277 34 ASP N N 120.668 . 1 186 278 35 ILE H H 7.883 . 1 187 278 35 ILE HA H 5.187 . 1 188 278 35 ILE C C 172.661 . 1 189 278 35 ILE CA C 57.103 . 1 190 278 35 ILE CB C 42.609 . 1 191 278 35 ILE N N 117.479 . 1 192 279 36 GLN H H 8.974 . 1 193 279 36 GLN HA H 4.827 . 1 194 279 36 GLN C C 174.682 . 1 195 279 36 GLN CA C 53.984 . 1 196 279 36 GLN CB C 33.355 . 1 197 279 36 GLN N N 124.578 . 1 198 280 37 ILE H H 9.439 . 1 199 280 37 ILE HA H 4.296 . 1 200 280 37 ILE C C 174.236 . 1 201 280 37 ILE CA C 60.809 . 1 202 280 37 ILE CB C 39.79 . 1 203 280 37 ILE N N 122.228 . 1 204 281 38 ARG H H 8.979 . 1 205 281 38 ARG HA H 4.501 . 1 206 281 38 ARG C C 174.494 . 1 207 281 38 ARG CA C 55.072 . 1 208 281 38 ARG CB C 33.806 . 1 209 281 38 ARG N N 129.458 . 1 210 282 39 PHE H H 9.3 . 1 211 282 39 PHE HA H 4.399 . 1 212 282 39 PHE C C 175.952 . 1 213 282 39 PHE CA C 55.52 . 1 214 282 39 PHE CB C 41.112 . 1 215 282 39 PHE N N 129.654 . 1 216 283 40 TYR H H 9.656 . 1 217 283 40 TYR HA H 5.707 . 1 218 283 40 TYR C C 173.648 . 1 219 283 40 TYR CA C 56.865 . 1 220 283 40 TYR CB C 40.705 . 1 221 283 40 TYR N N 116.865 . 1 222 284 41 GLU H H 8.999 . 1 223 284 41 GLU HA H 4.919 . 1 224 284 41 GLU C C 176.204 . 1 225 284 41 GLU CA C 55.068 . 1 226 284 41 GLU CB C 35.215 . 1 227 284 41 GLU N N 118.998 . 1 228 285 42 GLU H H 9.458 . 1 229 285 42 GLU HA H 4.746 . 1 230 285 42 GLU C C 176.986 . 1 231 285 42 GLU CA C 56.737 . 1 232 285 42 GLU CB C 30.335 . 1 233 285 42 GLU N N 126.69 . 1 234 286 43 GLU H H 8.655 . 1 235 286 43 GLU HA H 4.547 . 1 236 286 43 GLU C C 178.466 . 1 237 286 43 GLU CA C 55.76 . 1 238 286 43 GLU CB C 31.351 . 1 239 286 43 GLU N N 124.19 . 1 240 287 44 GLU H H 8.933 . 1 241 287 44 GLU HA H 4.136 . 1 242 287 44 GLU C C 177.973 . 1 243 287 44 GLU CA C 58.601 . 1 244 287 44 GLU CB C 29.72 . 1 245 287 44 GLU N N 122.404 . 1 246 288 45 ASN H H 8.48 . 1 247 288 45 ASN HA H 4.639 . 1 248 288 45 ASN C C 176.607 . 1 249 288 45 ASN CA C 53.491 . 1 250 288 45 ASN CB C 37.859 . 1 251 288 45 ASN N N 115.897 . 1 252 289 46 GLY H H 8.129 . 1 253 289 46 GLY HA2 H 4.278 . 2 254 289 46 GLY HA3 H 3.837 . 2 255 289 46 GLY C C 175.602 . 1 256 289 46 GLY CA C 45.357 . 1 257 289 46 GLY N N 107.507 . 1 258 290 47 GLY H H 8.044 . 1 259 290 47 GLY HA2 H 3.925 . 2 260 290 47 GLY HA3 H 4.209 . 2 261 290 47 GLY C C 173.413 . 1 262 290 47 GLY CA C 45.068 . 1 263 290 47 GLY N N 109.185 . 1 264 291 48 VAL H H 8.303 . 1 265 291 48 VAL HA H 4.965 . 1 266 291 48 VAL C C 176.727 . 1 267 291 48 VAL CA C 61.251 . 1 268 291 48 VAL CB C 35.418 . 1 269 291 48 VAL N N 119.341 . 1 270 292 49 TRP H H 8.955 . 1 271 292 49 TRP HA H 4.647 . 1 272 292 49 TRP C C 175.076 . 1 273 292 49 TRP CA C 58.115 . 1 274 292 49 TRP CB C 29.725 . 1 275 292 49 TRP N N 128.609 . 1 276 293 50 GLU H H 6.957 . 1 277 293 50 GLU HA H 4.639 . 1 278 293 50 GLU C C 174.144 . 1 279 293 50 GLU CA C 53.26 . 1 280 293 50 GLU CB C 33.362 . 1 281 293 50 GLU N N 122.667 . 1 282 294 51 GLY H H 8.268 . 1 283 294 51 GLY HA2 H 4.059 . 2 284 294 51 GLY HA3 H 4.083 . 2 285 294 51 GLY C C 171.533 . 1 286 294 51 GLY CA C 43.742 . 1 287 294 51 GLY N N 108.136 . 1 288 295 52 PHE H H 8.834 . 1 289 295 52 PHE HA H 5.723 . 1 290 295 52 PHE C C 177.611 . 1 291 295 52 PHE CA C 56.909 . 1 292 295 52 PHE CB C 41.417 . 1 293 295 52 PHE N N 117.99 . 1 294 296 53 GLY H H 9.472 . 1 295 296 53 GLY HA2 H 3.279 . 2 296 296 53 GLY HA3 H 4.462 . 2 297 296 53 GLY C C 173.343 . 1 298 296 53 GLY CA C 46.192 . 1 299 296 53 GLY N N 107.001 . 1 300 297 54 ASP H H 9.396 . 1 301 297 54 ASP HA H 5.053 . 1 302 297 54 ASP C C 176.2 . 1 303 297 54 ASP CA C 54.351 . 1 304 297 54 ASP CB C 43.247 . 1 305 297 54 ASP N N 125.652 . 1 306 298 55 PHE H H 7.964 . 1 307 298 55 PHE HA H 5.022 . 1 308 298 55 PHE C C 173.86 . 1 309 298 55 PHE CA C 57.036 . 1 310 298 55 PHE CB C 39.994 . 1 311 298 55 PHE N N 121.769 . 1 312 299 56 SER H H 9.829 . 1 313 299 56 SER HA H 5.071 . 1 314 299 56 SER CA C 56.029 . 1 315 299 56 SER CB C 64.152 . 1 316 299 56 SER N N 119.518 . 1 317 300 57 PRO HA H 4.43 . 1 318 300 57 PRO C C 179.14 . 1 319 300 57 PRO CA C 66.489 . 1 320 301 58 THR H H 7.378 . 1 321 301 58 THR HA H 4.175 . 1 322 301 58 THR C C 176.093 . 1 323 301 58 THR CA C 63.489 . 1 324 301 58 THR CB C 68.438 . 1 325 301 58 THR N N 104.707 . 1 326 302 59 ASP H H 8.459 . 1 327 302 59 ASP HA H 5.072 . 1 328 302 59 ASP C C 176.655 . 1 329 302 59 ASP CA C 56.135 . 1 330 302 59 ASP CB C 42.637 . 1 331 302 59 ASP N N 121.485 . 1 332 303 60 VAL H H 7.35 . 1 333 303 60 VAL HA H 4.489 . 1 334 303 60 VAL C C 175.764 . 1 335 303 60 VAL CA C 61.98 . 1 336 303 60 VAL CB C 30.233 . 1 337 303 60 VAL N N 121.551 . 1 338 304 61 HIS H H 9.003 . 1 339 304 61 HIS C C 173.46 . 1 340 304 61 HIS CA C 55.677 . 1 341 304 61 HIS CB C 32.68 . 1 342 304 61 HIS N N 131.279 . 1 343 305 62 ARG H H 8.898 . 1 344 305 62 ARG C C 174.905 . 1 345 305 62 ARG CA C 54.809 . 1 346 305 62 ARG CB C 26.878 . 1 347 305 62 ARG N N 123.076 . 1 348 306 63 GLN H H 7.431 . 1 349 306 63 GLN C C 174.909 . 1 350 306 63 GLN CA C 59.066 . 1 351 306 63 GLN CB C 29.306 . 1 352 306 63 GLN N N 104.76 . 1 353 307 64 PHE H H 7.78 . 1 354 307 64 PHE HA H 5.298 . 1 355 307 64 PHE C C 175.698 . 1 356 307 64 PHE CA C 59.36 . 1 357 307 64 PHE CB C 42.841 . 1 358 307 64 PHE N N 114.889 . 1 359 308 65 ALA H H 7.719 . 1 360 308 65 ALA HA H 5.552 . 1 361 308 65 ALA C C 176.304 . 1 362 308 65 ALA CA C 51.661 . 1 363 308 65 ALA CB C 23.522 . 1 364 308 65 ALA N N 120.534 . 1 365 309 66 ILE H H 9.593 . 1 366 309 66 ILE HA H 4.519 . 1 367 309 66 ILE C C 174.981 . 1 368 309 66 ILE CA C 61.826 . 1 369 309 66 ILE CB C 42.739 . 1 370 309 66 ILE N N 119.901 . 1 371 310 67 VAL H H 7.26 . 1 372 310 67 VAL HA H 4.816 . 1 373 310 67 VAL C C 175.811 . 1 374 310 67 VAL CA C 61.341 . 1 375 310 67 VAL CB C 32.247 . 1 376 310 67 VAL N N 128.44 . 1 377 311 68 PHE H H 8.843 . 1 378 311 68 PHE HA H 3.466 . 1 379 311 68 PHE C C 172.732 . 1 380 311 68 PHE CA C 54.7 . 1 381 311 68 PHE CB C 44.162 . 1 382 311 68 PHE N N 122.278 . 1 383 312 69 LYS H H 9.073 . 1 384 312 69 LYS HA H 5.357 . 1 385 312 69 LYS C C 179.077 . 1 386 312 69 LYS CA C 53.696 . 1 387 312 69 LYS CB C 35.825 . 1 388 312 69 LYS N N 116.601 . 1 389 313 70 THR H H 9.052 . 1 390 313 70 THR HA H 5.303 . 1 391 313 70 THR CA C 59.637 . 1 392 313 70 THR CB C 68.361 . 1 393 313 70 THR N N 113.575 . 1 394 314 71 PRO HA H 4.882 . 1 395 314 71 PRO C C 177.738 . 1 396 314 71 PRO CA C 62.17 . 1 397 314 71 PRO CB C 30.76 . 1 398 315 72 LYS H H 8.499 . 1 399 315 72 LYS HA H 3.88 . 1 400 315 72 LYS C C 177.252 . 1 401 315 72 LYS CA C 56.714 . 1 402 315 72 LYS CB C 32.978 . 1 403 315 72 LYS N N 122.325 . 1 404 316 73 TYR H H 8.091 . 1 405 316 73 TYR HA H 3.868 . 1 406 316 73 TYR C C 173.938 . 1 407 316 73 TYR CA C 56.592 . 1 408 316 73 TYR CB C 37.955 . 1 409 316 73 TYR N N 123.897 . 1 410 317 74 LYS H H 3.258 . 1 411 317 74 LYS HA H 3.444 . 1 412 317 74 LYS CA C 57.059 . 1 413 317 74 LYS CB C 32.027 . 1 414 317 74 LYS N N 121.944 . 1 415 318 75 ASP H H 5.513 . 1 416 318 75 ASP C C 176.163 . 1 417 318 75 ASP CA C 52.235 . 1 418 318 75 ASP CB C 42.394 . 1 419 318 75 ASP N N 117.553 . 1 420 319 76 VAL H H 8.139 . 1 421 319 76 VAL HA H 4.109 . 1 422 319 76 VAL C C 176.939 . 1 423 319 76 VAL CA C 61.828 . 1 424 319 76 VAL CB C 30.64 . 1 425 319 76 VAL N N 115.359 . 1 426 320 77 ASN H H 8.699 . 1 427 320 77 ASN HA H 4.926 . 1 428 320 77 ASN C C 176.105 . 1 429 320 77 ASN CA C 53.045 . 1 430 320 77 ASN CB C 38.859 . 1 431 320 77 ASN N N 119.635 . 1 432 321 78 ILE H H 6.589 . 1 433 321 78 ILE HA H 4.252 . 1 434 321 78 ILE C C 176.607 . 1 435 321 78 ILE CA C 62.743 . 1 436 321 78 ILE CB C 38.875 . 1 437 321 78 ILE N N 112.448 . 1 438 322 79 THR H H 8.585 . 1 439 322 79 THR HA H 4.445 . 1 440 322 79 THR C C 174.957 . 1 441 322 79 THR CA C 61.316 . 1 442 322 79 THR CB C 69.683 . 1 443 322 79 THR N N 109.063 . 1 444 323 80 LYS H H 7.642 . 1 445 323 80 LYS HA H 4.788 . 1 446 323 80 LYS CA C 53.237 . 1 447 323 80 LYS CB C 33.385 . 1 448 323 80 LYS N N 122.009 . 1 449 324 81 PRO HA H 4.615 . 1 450 324 81 PRO C C 175.764 . 1 451 324 81 PRO CA C 63.714 . 1 452 324 81 PRO CB C 32.572 . 1 453 325 82 ALA H H 8.873 . 1 454 325 82 ALA HA H 4.589 . 1 455 325 82 ALA C C 176.14 . 1 456 325 82 ALA CA C 50.644 . 1 457 325 82 ALA CB C 21.184 . 1 458 325 82 ALA N N 126.356 . 1 459 326 83 SER H H 8.49 . 1 460 326 83 SER HA H 4.788 . 1 461 326 83 SER C C 175.105 . 1 462 326 83 SER CA C 58.222 . 1 463 326 83 SER CB C 63.587 . 1 464 326 83 SER N N 118.847 . 1 465 327 84 VAL H H 9.113 . 1 466 327 84 VAL HA H 4.795 . 1 467 327 84 VAL C C 174.494 . 1 468 327 84 VAL CA C 58.695 . 1 469 327 84 VAL CB C 33.889 . 1 470 327 84 VAL N N 121.248 . 1 471 328 85 PHE H H 8.832 . 1 472 328 85 PHE HA H 5.313 . 1 473 328 85 PHE C C 174.565 . 1 474 328 85 PHE CA C 56.64 . 1 475 328 85 PHE CB C 43.451 . 1 476 328 85 PHE N N 118.908 . 1 477 329 86 VAL H H 9.201 . 1 478 329 86 VAL HA H 4.945 . 1 479 329 86 VAL C C 174.659 . 1 480 329 86 VAL CA C 58.997 . 1 481 329 86 VAL CB C 34.503 . 1 482 329 86 VAL N N 117.71 . 1 483 330 87 GLN H H 9.006 . 1 484 330 87 GLN HA H 4.643 . 1 485 330 87 GLN C C 176.447 . 1 486 330 87 GLN CA C 53.44 . 1 487 330 87 GLN CB C 31.961 . 1 488 330 87 GLN N N 120.507 . 1 489 331 88 LEU H H 8.122 . 1 490 331 88 LEU C C 174.901 . 1 491 331 88 LEU CA C 53.511 . 1 492 331 88 LEU CB C 44.504 . 1 493 331 88 LEU N N 120.632 . 1 494 332 89 ARG H H 8.629 . 1 495 332 89 ARG HA H 5.237 . 1 496 332 89 ARG C C 175.035 . 1 497 332 89 ARG CA C 54.947 . 1 498 332 89 ARG CB C 35.723 . 1 499 332 89 ARG N N 120.384 . 1 500 333 90 ARG H H 8.745 . 1 501 333 90 ARG HA H 4.628 . 1 502 333 90 ARG C C 177.563 . 1 503 333 90 ARG CA C 56.164 . 1 504 333 90 ARG CB C 32.47 . 1 505 333 90 ARG N N 127.738 . 1 506 334 91 LYS H H 7.213 . 1 507 334 91 LYS HA H 3.768 . 1 508 334 91 LYS C C 179.665 . 1 509 334 91 LYS CA C 59.591 . 1 510 334 91 LYS CB C 32.368 . 1 511 334 91 LYS N N 125.054 . 1 512 335 92 SER H H 9.948 . 1 513 335 92 SER HA H 3.869 . 1 514 335 92 SER C C 177.563 . 1 515 335 92 SER CA C 60.465 . 1 516 335 92 SER CB C 61.345 . 1 517 335 92 SER N N 115.01 . 1 518 336 93 ASP H H 7.193 . 1 519 336 93 ASP HA H 4.672 . 1 520 336 93 ASP C C 177.109 . 1 521 336 93 ASP CA C 52.207 . 1 522 336 93 ASP CB C 41.519 . 1 523 336 93 ASP N N 116.771 . 1 524 337 94 LEU H H 7.589 . 1 525 337 94 LEU HA H 4.095 . 1 526 337 94 LEU C C 176.726 . 1 527 337 94 LEU CA C 56.244 . 1 528 337 94 LEU CB C 38.469 . 1 529 337 94 LEU N N 114.951 . 1 530 338 95 GLU H H 7.753 . 1 531 338 95 GLU HA H 4.159 . 1 532 338 95 GLU C C 176.822 . 1 533 338 95 GLU CA C 57.6 . 1 534 338 95 GLU CB C 30.03 . 1 535 338 95 GLU N N 120.423 . 1 536 339 96 THR H H 8.186 . 1 537 339 96 THR HA H 5.444 . 1 538 339 96 THR C C 177.409 . 1 539 339 96 THR CA C 59.12 . 1 540 339 96 THR CB C 72.835 . 1 541 339 96 THR N N 109.282 . 1 542 340 97 SER H H 8.371 . 1 543 340 97 SER HA H 4.478 . 1 544 340 97 SER C C 175.411 . 1 545 340 97 SER CA C 57.401 . 1 546 340 97 SER CB C 67.061 . 1 547 340 97 SER N N 114.192 . 1 548 341 98 GLU H H 8.93 . 1 549 341 98 GLU CA C 55.668 . 1 550 341 98 GLU CB C 29.662 . 1 551 341 98 GLU N N 122.15 . 1 552 342 99 PRO HA H 4.416 . 1 553 342 99 PRO C C 176.492 . 1 554 342 99 PRO CA C 62.625 . 1 555 342 99 PRO CB C 32.368 . 1 556 343 100 LYS H H 8.262 . 1 557 343 100 LYS HA H 3.952 . 1 558 343 100 LYS CA C 59.449 . 1 559 343 100 LYS CB C 30.94 . 1 560 343 100 LYS N N 125.567 . 1 561 344 101 PRO HA H 4.7 . 1 562 344 101 PRO C C 176.187 . 1 563 344 101 PRO CA C 63.114 . 1 564 344 101 PRO CB C 32.62 . 1 565 345 102 PHE H H 8.269 . 1 566 345 102 PHE HA H 4.455 . 1 567 345 102 PHE C C 173.02 . 1 568 345 102 PHE CA C 57.063 . 1 569 345 102 PHE CB C 43.247 . 1 570 345 102 PHE N N 122.252 . 1 571 346 103 LEU H H 7.179 . 1 572 346 103 LEU HA H 4.608 . 1 573 346 103 LEU C C 175.011 . 1 574 346 103 LEU CA C 53.329 . 1 575 346 103 LEU CB C 45.281 . 1 576 346 103 LEU N N 129.262 . 1 577 347 104 TYR H H 8.818 . 1 578 347 104 TYR HA H 3.853 . 1 579 347 104 TYR C C 177.103 . 1 580 347 104 TYR CA C 56.798 . 1 581 347 104 TYR CB C 40.705 . 1 582 347 104 TYR N N 123.617 . 1 583 348 105 TYR H H 8.54 . 1 584 348 105 TYR HA H 4.98 . 1 585 348 105 TYR CA C 53.395 . 1 586 348 105 TYR CB C 38.957 . 1 587 348 105 TYR N N 117.83 . 1 588 349 106 PRO HA H 5.164 . 1 589 349 106 PRO C C 177.644 . 1 590 349 106 PRO CA C 62.43 . 1 591 349 106 PRO CB C 33.631 . 1 592 350 107 GLU H H 9.33 . 1 593 350 107 GLU HA H 5.094 . 1 594 350 107 GLU CA C 51.778 . 1 595 350 107 GLU CB C 33.893 . 1 596 350 107 GLU N N 120.299 . 1 stop_ save_