data_27915 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NFkappaB p50DD homodimer ; _BMRB_accession_number 27915 _BMRB_flat_file_name bmr27915.str _Entry_type original _Submission_date 2019-05-16 _Accession_date 2019-05-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'backbone chemical shifts and 15N relaxation data' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kohl Bastian . . 2 Granitzka Vanessa . . 3 Singh Amrinder . . 4 Quintas Pedro . . 5 Xiromeriti Elli . . 6 Mortel Fabian . . 7 Xiromeriti Elli . . 8 Wright Peter . . 9 Dyson Jane . . 10 Stoll Raphael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 221 "15N chemical shifts" 110 "T1 relaxation values" 90 "T2 relaxation values" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-10 update BMRB 'update entry citation' 2019-11-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27916 'p50 heterodimer' stop_ _Original_release_date 2019-05-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Comparison of backbone dynamics of the p50 dimerization domain of NFkB in the homodimeric transcription factor NFkB1 and in its heterodimeric complex with RelA (p65) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31587407 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kohl Bastian . . 2 Granitzka Vanessa . . 3 Singh Amrinder . . 4 Quintas Pedro . . 5 Xiromeriti Elli . . 6 Mortel Fabian . . 7 Kroon Gerard . . 8 Wright Peter . . 9 Dyson Jane . . 10 Stoll Raphael . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 28 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2064 _Page_last 2072 _Year 2019 _Details . loop_ _Keyword NFkappaB dynamics stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'p50 homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'p50 DD, 1' $p50_homodimer 'p50 DD, 2' $p50_homodimer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'dimerization domain of transcription factor' stop_ _Database_query_date . _Details 'homodimer of identical domains' save_ ######################## # Monomeric polymers # ######################## save_p50_homodimer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p50_homodimer _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'transcription factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; VGTGSNDDDDKAPNASNLKI VRMDRTAGCVTGGEEIYLLC DKVQKDDIQIRFYEEEENGG VWEGFGDFSPTDVHRQFAIV FKTPKYKDVNITKPASVFVQ LRRKSDLETSEPKPFLYYPE I ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 233 VAL 2 234 GLY 3 235 THR 4 236 GLY 5 237 SER 6 238 ASN 7 239 ASP 8 240 ASP 9 241 ASP 10 242 ASP 11 243 LYS 12 244 ALA 13 245 PRO 14 246 ASN 15 247 ALA 16 248 SER 17 249 ASN 18 250 LEU 19 251 LYS 20 252 ILE 21 253 VAL 22 254 ARG 23 255 MET 24 256 ASP 25 257 ARG 26 258 THR 27 259 ALA 28 260 GLY 29 261 CYS 30 262 VAL 31 263 THR 32 264 GLY 33 265 GLY 34 266 GLU 35 267 GLU 36 268 ILE 37 269 TYR 38 270 LEU 39 271 LEU 40 272 CYS 41 273 ASP 42 274 LYS 43 275 VAL 44 276 GLN 45 277 LYS 46 278 ASP 47 279 ASP 48 280 ILE 49 281 GLN 50 282 ILE 51 283 ARG 52 284 PHE 53 285 TYR 54 286 GLU 55 287 GLU 56 288 GLU 57 289 GLU 58 290 ASN 59 291 GLY 60 292 GLY 61 293 VAL 62 294 TRP 63 295 GLU 64 296 GLY 65 297 PHE 66 298 GLY 67 299 ASP 68 300 PHE 69 301 SER 70 302 PRO 71 303 THR 72 304 ASP 73 305 VAL 74 306 HIS 75 307 ARG 76 308 GLN 77 309 PHE 78 310 ALA 79 311 ILE 80 312 VAL 81 313 PHE 82 314 LYS 83 315 THR 84 316 PRO 85 317 LYS 86 318 TYR 87 319 LYS 88 320 ASP 89 321 VAL 90 322 ASN 91 323 ILE 92 324 THR 93 325 LYS 94 326 PRO 95 327 ALA 96 328 SER 97 329 VAL 98 330 PHE 99 331 VAL 100 332 GLN 101 333 LEU 102 334 ARG 103 335 ARG 104 336 LYS 105 337 SER 106 338 ASP 107 339 LEU 108 340 GLU 109 341 THR 110 342 SER 111 343 GLU 112 344 PRO 113 345 LYS 114 346 PRO 115 347 PHE 116 348 LEU 117 349 TYR 118 350 TYR 119 351 PRO 120 352 GLU 121 353 ILE 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_homodimer 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_homodimer 'recombinant technology' . Escherichia coli . pET-45b(+) 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_homodimer 1.5 mM '[U-13C; U-15N; U-2H]' HEPES 50 mM 'natural abundance' DTT 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version J loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.7 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_T1,_T2,_NOE_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1, T2, NOE' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _BMRB_pulse_sequence_accession_number . _Details 'TROSY-based deuterium-decoupled, NUS in 13C dimension' save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details 'TROSY-based deuterium-decoupled, NUS in 13C dimension' 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 . 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 0.0 na indirect . . . 0.2514495 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.0 na indirect . . . 0.1013291 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 $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(COCA)CB' '3D HN(CO)CA' 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 'p50 DD, 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 1 233 1 VAL H H 8.1166 0.01 1 2 233 1 VAL CA C 62.1780 0.05 1 3 233 1 VAL CB C 32.1067 0.05 1 4 233 1 VAL N N 122.0297 0.05 1 5 234 2 GLY H H 8.4465 0.01 1 6 234 2 GLY CA C 44.8912 0.05 1 7 234 2 GLY N N 112.3301 0.05 1 8 235 3 THR H H 8.1765 0.01 1 9 235 3 THR CA C 61.8314 0.05 1 10 235 3 THR CB C 69.6364 0.05 1 11 235 3 THR N N 113.0498 0.05 1 12 236 4 GLY H H 8.5199 0.01 1 13 236 4 GLY CA C 45.0593 0.05 1 14 236 4 GLY N N 111.3712 0.05 1 15 237 5 SER H H 8.2198 0.01 1 16 237 5 SER CA C 58.0669 0.05 1 17 237 5 SER CB C 63.6486 0.05 1 18 237 5 SER N N 115.5109 0.05 1 19 238 6 ASN H H 8.5603 0.01 1 20 238 6 ASN CA C 53.2424 0.05 1 21 238 6 ASN CB C 38.6849 0.05 1 22 238 6 ASN N N 120.5869 0.05 1 23 239 7 ASP H H 8.3042 0.01 1 24 239 7 ASP CA C 54.6000 0.05 1 25 239 7 ASP CB C 40.7933 0.05 1 26 239 7 ASP N N 120.5313 0.05 1 27 240 8 ASP H H 8.1898 0.01 1 28 240 8 ASP CA C 55.3844 0.05 1 29 240 8 ASP N N 120.3308 0.05 1 30 241 9 ASP H H 8.2209 0.01 1 31 241 9 ASP CA C 54.5698 0.05 1 32 241 9 ASP CB C 40.7090 0.05 1 33 241 9 ASP N N 119.8878 0.05 1 34 242 10 ASP H H 8.2520 0.01 1 35 242 10 ASP CA C 54.5397 0.05 1 36 242 10 ASP CB C 40.6247 0.05 1 37 242 10 ASP N N 120.3454 0.05 1 38 243 11 LYS H H 8.0152 0.01 1 39 243 11 LYS CA C 55.7163 0.05 1 40 243 11 LYS CB C 32.1910 0.05 1 41 243 11 LYS N N 120.4306 0.05 1 42 244 12 ALA H H 8.1522 0.01 1 43 244 12 ALA CA C 50.5268 0.05 1 44 244 12 ALA CB C 17.6851 0.05 1 45 244 12 ALA N N 125.6598 0.05 1 46 245 13 PRO CA C 63.2887 0.05 1 47 245 13 PRO CB C 31.3476 0.05 1 48 246 14 ASN H H 8.3763 0.01 1 49 246 14 ASN CA C 53.0915 0.05 1 50 246 14 ASN CB C 38.4319 0.05 1 51 246 14 ASN N N 117.6714 0.05 1 52 247 15 ALA H H 8.1772 0.01 1 53 247 15 ALA CA C 52.2808 0.05 1 54 247 15 ALA CB C 18.6792 0.05 1 55 247 15 ALA N N 124.2651 0.05 1 56 248 16 SER H H 8.2800 0.01 1 57 248 16 SER CA C 58.2014 0.05 1 58 248 16 SER CB C 63.5642 0.05 1 59 248 16 SER N N 115.0106 0.05 1 60 249 17 ASN H H 8.4033 0.01 1 61 249 17 ASN CA C 53.1820 0.05 1 62 249 17 ASN CB C 38.7693 0.05 1 63 249 17 ASN N N 120.2822 0.05 1 64 250 18 LEU H H 8.3867 0.01 1 65 250 18 LEU CA C 53.8229 0.05 1 66 250 18 LEU CB C 43.1548 0.05 1 67 250 18 LEU N N 122.0932 0.05 1 68 251 19 LYS H H 8.6980 0.01 1 69 251 19 LYS CA C 56.8654 0.05 1 70 251 19 LYS CB C 36.2392 0.05 1 71 251 19 LYS N N 122.3981 0.05 1 72 252 20 ILE H H 9.0458 0.01 1 73 252 20 ILE CA C 62.1839 0.05 1 74 252 20 ILE CB C 37.2512 0.05 1 75 252 20 ILE N N 125.8591 0.05 1 76 253 21 VAL H H 9.0458 0.01 1 77 253 21 VAL CA C 65.2901 0.05 1 78 253 21 VAL CB C 31.8537 0.05 1 79 253 21 VAL N N 129.2131 0.05 1 80 254 22 ARG H H 7.6475 0.01 1 81 254 22 ARG CA C 55.6133 0.05 1 82 254 22 ARG CB C 33.7091 0.05 1 83 254 22 ARG N N 114.0544 0.05 1 84 255 23 MET H H 8.5493 0.01 1 85 255 23 MET CA C 54.8413 0.05 1 86 255 23 MET CB C 37.3355 0.05 1 87 255 23 MET N N 119.5131 0.05 1 88 256 24 ASP H H 8.2725 0.01 1 89 256 24 ASP CA C 55.0525 0.05 1 90 256 24 ASP CB C 37.2530 0.05 1 91 256 24 ASP N N 119.2371 0.05 1 92 257 25 ARG H H 7.1346 0.01 1 93 257 25 ARG CA C 55.2637 0.05 1 94 257 25 ARG CB C 33.1187 0.05 1 95 257 25 ARG N N 119.1690 0.05 1 96 258 26 THR H H 8.3996 0.01 1 97 258 26 THR CA C 60.0164 0.05 1 98 258 26 THR CB C 68.2871 0.05 1 99 258 26 THR N N 109.1145 0.05 1 100 259 27 ALA H H 7.2172 0.01 1 101 259 27 ALA CA C 49.5401 0.05 1 102 259 27 ALA CB C 22.8297 0.05 1 103 259 27 ALA N N 123.6697 0.05 1 104 260 28 GLY H H 8.3656 0.01 1 105 260 28 GLY CA C 44.4542 0.05 1 106 260 28 GLY N N 107.6328 0.05 1 107 261 29 CYS H H 8.9963 0.01 1 108 261 29 CYS CA C 58.7332 0.05 1 109 261 29 CYS CB C 27.2152 0.05 1 110 261 29 CYS N N 120.0728 0.05 1 111 262 30 VAL H H 8.3762 0.01 1 112 262 30 VAL CA C 64.6323 0.05 1 113 262 30 VAL CB C 32.2753 0.05 1 114 262 30 VAL N N 122.7919 0.05 1 115 263 31 THR H H 7.3363 0.01 1 116 263 31 THR CA C 63.8145 0.05 1 117 263 31 THR CB C 68.4557 0.05 1 118 263 31 THR N N 109.5341 0.05 1 119 264 32 GLY H H 7.6698 0.01 1 120 264 32 GLY CA C 44.1517 0.05 1 121 264 32 GLY N N 105.9733 0.05 1 122 265 33 GLY H H 9.0243 0.01 1 123 265 33 GLY CA C 45.7651 0.05 1 124 265 33 GLY N N 106.8623 0.05 1 125 266 34 GLU H H 7.8071 0.01 1 126 266 34 GLU CA C 55.2939 0.05 1 127 266 34 GLU CB C 30.7573 0.05 1 128 266 34 GLU N N 119.1861 0.05 1 129 267 35 GLU H H 8.6170 0.01 1 130 267 35 GLU CA C 56.7000 0.05 1 131 267 35 GLU CB C 31.0946 0.05 1 132 267 35 GLU N N 123.0114 0.05 1 133 268 36 ILE H H 9.1614 0.01 1 134 268 36 ILE CA C 60.0645 0.05 1 135 268 36 ILE CB C 39.1909 0.05 1 136 268 36 ILE N N 128.2169 0.05 1 137 269 37 TYR H H 8.6521 0.01 1 138 269 37 TYR CA C 56.1909 0.05 1 139 269 37 TYR CB C 38.4319 0.05 1 140 269 37 TYR N N 125.2945 0.05 1 141 270 38 LEU H H 8.9677 0.01 1 142 270 38 LEU CA C 53.9618 0.05 1 143 270 38 LEU CB C 45.2632 0.05 1 144 270 38 LEU N N 124.7964 0.05 1 145 271 39 LEU H H 9.3269 0.01 1 146 271 39 LEU CA C 53.7791 0.05 1 147 271 39 LEU CB C 38.7693 0.05 1 148 271 39 LEU N N 124.7964 0.05 1 149 272 40 CYS H H 8.8198 0.01 1 150 272 40 CYS CA C 54.5008 0.05 1 151 272 40 CYS CB C 34.2151 0.05 1 152 272 40 CYS N N 122.2058 0.05 1 153 273 41 ASP H H 7.3478 0.01 1 154 273 41 ASP CA C 54.8715 0.05 1 155 273 41 ASP CB C 41.2150 0.05 1 156 273 41 ASP N N 118.0637 0.05 1 157 274 42 LYS H H 8.1984 0.01 1 158 274 42 LYS CA C 58.4315 0.05 1 159 274 42 LYS CB C 32.1910 0.05 1 160 274 42 LYS N N 118.2737 0.05 1 161 275 43 VAL H H 8.5003 0.01 1 162 275 43 VAL CA C 58.7030 0.05 1 163 275 43 VAL CB C 35.2271 0.05 1 164 275 43 VAL N N 119.8440 0.05 1 165 276 44 GLN H H 8.5857 0.01 1 166 276 44 GLN CA C 54.1776 0.05 1 167 276 44 GLN CB C 29.0706 0.05 1 168 276 44 GLN N N 119.5122 0.05 1 169 277 45 LYS H H 8.7980 0.01 1 170 277 45 LYS CA C 59.6250 0.05 1 171 277 45 LYS CB C 31.2633 0.05 1 172 277 45 LYS N N 123.3446 0.05 1 173 278 46 ASP H H 8.2199 0.01 1 174 278 46 ASP CA C 53.6638 0.05 1 175 278 46 ASP CB C 40.2873 0.05 1 176 278 46 ASP N N 116.2227 0.05 1 177 279 47 ASP H H 8.0698 0.01 1 178 279 47 ASP CA C 52.5183 0.05 1 179 279 47 ASP CB C 41.5909 0.05 1 180 279 47 ASP N N 120.4587 0.05 1 181 280 48 ILE H H 7.8036 0.01 1 182 280 48 ILE CA C 56.9241 0.05 1 183 280 48 ILE CB C 41.7210 0.05 1 184 280 48 ILE N N 117.3241 0.05 1 185 281 49 GLN H H 8.9333 0.01 1 186 281 49 GLN CA C 53.8156 0.05 1 187 281 49 GLN CB C 32.7814 0.05 1 188 281 49 GLN N N 124.1987 0.05 1 189 282 50 ILE H H 9.3904 0.01 1 190 282 50 ILE CA C 60.5858 0.05 1 191 282 50 ILE CB C 39.1066 0.05 1 192 282 50 ILE N N 122.0034 0.05 1 193 283 51 ARG H H 8.9427 0.01 1 194 283 51 ARG CA C 54.8388 0.05 1 195 283 51 ARG CB C 32.7814 0.05 1 196 283 51 ARG N N 129.1799 0.05 1 197 284 52 PHE H H 9.2488 0.01 1 198 284 52 PHE CA C 55.3870 0.05 1 199 284 52 PHE CB C 40.2873 0.05 1 200 284 52 PHE N N 129.2131 0.05 1 201 285 53 TYR H H 9.6068 0.01 1 202 285 53 TYR CA C 56.7225 0.05 1 203 285 53 TYR CB C 40.2873 0.05 1 204 285 53 TYR N N 116.6360 0.05 1 205 286 54 GLU H H 8.9558 0.01 1 206 286 54 GLU CA C 54.8413 0.05 1 207 286 54 GLU CB C 34.6368 0.05 1 208 286 54 GLU N N 118.8111 0.05 1 209 287 55 GLU H H 9.4144 0.01 1 210 287 55 GLU CA C 56.5198 0.05 1 211 287 55 GLU CB C 29.5766 0.05 1 212 287 55 GLU N N 126.5233 0.05 1 213 288 56 GLU H H 8.6115 0.01 1 214 288 56 GLU CA C 55.4966 0.05 1 215 288 56 GLU CB C 30.6730 0.05 1 216 288 56 GLU N N 123.9662 0.05 1 217 289 57 GLU H H 8.8857 0.01 1 218 289 57 GLU CA C 58.4576 0.05 1 219 289 57 GLU CB C 29.0706 0.05 1 220 289 57 GLU N N 122.2116 0.05 1 221 290 58 ASN H H 8.4382 0.01 1 222 290 58 ASN CA C 53.3613 0.05 1 223 290 58 ASN CB C 37.5042 0.05 1 224 290 58 ASN N N 115.6557 0.05 1 225 291 59 GLY H H 8.0749 0.01 1 226 291 59 GLY CA C 45.1265 0.05 1 227 291 59 GLY N N 107.3365 0.05 1 228 292 60 GLY H H 8.0038 0.01 1 229 292 60 GLY CA C 44.7568 0.05 1 230 292 60 GLY N N 109.0552 0.05 1 231 293 61 VAL H H 8.2525 0.01 1 232 293 61 VAL CA C 61.1165 0.05 1 233 293 61 VAL CB C 34.7913 0.05 1 234 293 61 VAL N N 119.2292 0.05 1 235 294 62 TRP H H 8.9145 0.01 1 236 294 62 TRP CA C 57.9450 0.05 1 237 294 62 TRP CB C 29.3236 0.05 1 238 294 62 TRP N N 128.3497 0.05 1 239 295 63 GLU H H 6.9122 0.01 1 240 295 63 GLU CA C 53.0848 0.05 1 241 295 63 GLU CB C 32.6127 0.05 1 242 295 63 GLU N N 122.4757 0.05 1 243 296 64 GLY H H 8.2172 0.01 1 244 296 64 GLY CA C 43.3451 0.05 1 245 296 64 GLY N N 107.8699 0.05 1 246 297 65 PHE H H 8.7850 0.01 1 247 297 65 PHE CA C 56.7118 0.05 1 248 297 65 PHE CB C 40.8777 0.05 1 249 297 65 PHE N N 117.9029 0.05 1 250 298 66 GLY H H 9.4294 0.01 1 251 298 66 GLY CA C 45.8323 0.05 1 252 298 66 GLY N N 106.7141 0.05 1 253 299 67 ASP H H 9.3582 0.01 1 254 299 67 ASP CA C 54.1445 0.05 1 255 299 67 ASP CB C 42.8174 0.05 1 256 299 67 ASP N N 125.4938 0.05 1 257 300 68 PHE H H 7.9209 0.01 1 258 300 68 PHE CA C 56.8497 0.05 1 259 300 68 PHE CB C 39.6126 0.05 1 260 300 68 PHE N N 121.5186 0.05 1 261 301 69 SER H H 9.7957 0.01 1 262 301 69 SER CA C 55.9576 0.05 1 263 301 69 SER CB C 63.7329 0.05 1 264 301 69 SER N N 119.3180 0.05 1 265 302 70 PRO CA C 66.3354 0.05 1 266 302 70 PRO CB C 31.1790 0.05 1 267 303 71 THR H H 7.3203 0.01 1 268 303 71 THR CA C 63.4112 0.05 1 269 303 71 THR CB C 68.2027 0.05 1 270 303 71 THR N N 104.4027 0.05 1 271 304 72 ASP H H 8.4118 0.01 1 272 304 72 ASP CA C 55.9669 0.05 1 273 304 72 ASP CB C 42.1427 0.05 1 274 304 72 ASP N N 121.2807 0.05 1 275 305 73 VAL H H 7.3222 0.01 1 276 305 73 VAL CA C 61.6893 0.05 1 277 305 73 VAL CB C 29.4922 0.05 1 278 305 73 VAL N N 121.4763 0.05 1 279 306 74 HIS H H 8.9645 0.01 1 280 306 74 HIS CA C 55.5332 0.05 1 281 306 74 HIS CB C 32.2763 0.05 1 282 306 74 HIS N N 131.0728 0.05 1 283 307 75 ARG H H 8.8336 0.01 1 284 307 75 ARG CA C 54.6878 0.05 1 285 307 75 ARG CB C 26.1188 0.05 1 286 307 75 ARG N N 122.9707 0.05 1 287 308 76 GLN H H 7.3946 0.01 1 288 308 76 GLN CA C 58.7392 0.05 1 289 308 76 GLN CB C 28.7332 0.05 1 290 308 76 GLN N N 104.6398 0.05 1 291 309 77 PHE H H 7.7338 0.01 1 292 309 77 PHE CA C 59.2769 0.05 1 293 309 77 PHE CB C 42.3114 0.05 1 294 309 77 PHE N N 114.7342 0.05 1 295 310 78 ALA H H 7.6688 0.01 1 296 310 78 ALA CA C 51.3719 0.05 1 297 310 78 ALA CB C 22.9983 0.05 1 298 310 78 ALA N N 120.3357 0.05 1 299 311 79 ILE H H 9.5497 0.01 1 300 311 79 ILE CA C 61.6294 0.05 1 301 311 79 ILE CB C 41.9741 0.05 1 302 311 79 ILE N N 119.7044 0.05 1 303 312 80 VAL H H 7.2399 0.01 1 304 312 80 VAL CA C 61.0532 0.05 1 305 312 80 VAL CB C 31.7693 0.05 1 306 312 80 VAL N N 128.1505 0.05 1 307 313 81 PHE H H 8.8056 0.01 1 308 313 81 PHE CA C 54.5481 0.05 1 309 313 81 PHE CB C 43.4921 0.05 1 310 313 81 PHE N N 121.8902 0.05 1 311 314 82 LYS H H 9.0390 0.01 1 312 314 82 LYS CA C 53.5294 0.05 1 313 314 82 LYS CB C 35.2271 0.05 1 314 314 82 LYS N N 116.2879 0.05 1 315 315 83 THR H H 9.0184 0.01 1 316 315 83 THR CA C 59.4114 0.05 1 317 315 83 THR CB C 67.8654 0.05 1 318 315 83 THR N N 113.3651 0.05 1 319 317 85 LYS H H 8.4405 0.01 1 320 317 85 LYS CA C 56.5029 0.05 1 321 317 85 LYS CB C 32.3597 0.05 1 322 317 85 LYS N N 122.0720 0.05 1 323 321 89 VAL H H 8.1030 0.01 1 324 321 89 VAL CA C 61.6970 0.05 1 325 321 89 VAL CB C 29.9983 0.05 1 326 321 89 VAL N N 115.1949 0.05 1 327 322 90 ASN H H 8.6917 0.01 1 328 322 90 ASN CA C 52.9105 0.05 1 329 322 90 ASN CB C 38.4319 0.05 1 330 322 90 ASN N N 119.6067 0.05 1 331 323 91 ILE H H 6.5059 0.01 1 332 323 91 ILE CA C 62.6045 0.05 1 333 323 91 ILE CB C 38.2632 0.05 1 334 323 91 ILE N N 112.2494 0.05 1 335 324 92 THR H H 8.5388 0.01 1 336 324 92 THR CA C 62.5709 0.05 1 337 324 92 THR CB C 69.2991 0.05 1 338 324 92 THR N N 108.8774 0.05 1 339 325 93 LYS H H 7.5786 0.01 1 340 325 93 LYS CA C 53.0820 0.05 1 341 325 93 LYS CB C 32.8657 0.05 1 342 325 93 LYS N N 121.9203 0.05 1 343 326 94 PRO CA C 63.4995 0.05 1 344 326 94 PRO CB C 31.8537 0.05 1 345 327 95 ALA H H 8.8083 0.01 1 346 327 95 ALA CA C 50.4537 0.05 1 347 327 95 ALA CB C 20.6369 0.05 1 348 327 95 ALA N N 126.0915 0.05 1 349 328 96 SER H H 8.4379 0.01 1 350 328 96 SER CA C 58.0694 0.05 1 351 328 96 SER CB C 63.1425 0.05 1 352 328 96 SER N N 118.5503 0.05 1 353 329 97 VAL H H 9.0746 0.01 1 354 329 97 VAL CA C 58.4734 0.05 1 355 329 97 VAL CB C 33.1187 0.05 1 356 329 97 VAL N N 121.0798 0.05 1 357 330 98 PHE H H 8.7671 0.01 1 358 330 98 PHE CA C 56.3800 0.05 1 359 330 98 PHE CB C 43.0704 0.05 1 360 330 98 PHE N N 118.6688 0.05 1 361 331 99 VAL H H 9.1658 0.01 1 362 331 99 VAL CA C 58.7392 0.05 1 363 331 99 VAL CB C 33.7934 0.05 1 364 331 99 VAL N N 117.4914 0.05 1 365 332 100 GLN H H 8.9645 0.01 1 366 332 100 GLN CA C 53.2424 0.05 1 367 332 100 GLN CB C 31.2633 0.05 1 368 332 100 GLN N N 120.2383 0.05 1 369 334 102 ARG H H 8.5862 0.01 1 370 334 102 ARG CA C 54.7467 0.05 1 371 334 102 ARG CB C 35.2306 0.05 1 372 334 102 ARG N N 120.3117 0.05 1 373 335 103 ARG H H 8.6521 0.01 1 374 335 103 ARG CA C 55.8986 0.05 1 375 335 103 ARG CB C 31.6007 0.05 1 376 335 103 ARG N N 127.2206 0.05 1 377 336 104 LYS H H 7.2680 0.01 1 378 336 104 LYS CA C 59.3336 0.05 1 379 336 104 LYS CB C 31.6850 0.05 1 380 336 104 LYS N N 124.6968 0.05 1 381 337 105 SER H H 9.8584 0.01 1 382 337 105 SER CA C 60.2853 0.05 1 383 337 105 SER N N 114.7423 0.05 1 384 338 106 ASP H H 7.1633 0.01 1 385 338 106 ASP CA C 52.1177 0.05 1 386 338 106 ASP CB C 40.9620 0.05 1 387 338 106 ASP N N 116.6143 0.05 1 388 339 107 LEU H H 7.5530 0.01 1 389 339 107 LEU CA C 56.0838 0.05 1 390 339 107 LEU CB C 37.8416 0.05 1 391 339 107 LEU N N 115.0106 0.05 1 392 340 108 GLU H H 7.7128 0.01 1 393 340 108 GLU CA C 57.2247 0.05 1 394 340 108 GLU CB C 29.4079 0.05 1 395 340 108 GLU N N 120.2676 0.05 1 396 341 109 THR H H 8.1368 0.01 1 397 341 109 THR CA C 59.0081 0.05 1 398 341 109 THR CB C 72.6726 0.05 1 399 341 109 THR N N 108.9959 0.05 1 400 342 110 SER H H 8.3403 0.01 1 401 342 110 SER CA C 57.2939 0.05 1 402 342 110 SER CB C 66.6003 0.05 1 403 342 110 SER N N 113.8917 0.05 1 404 343 111 GLU H H 8.9230 0.01 1 405 343 111 GLU CA C 55.5255 0.05 1 406 343 111 GLU CB C 28.4802 0.05 1 407 343 111 GLU N N 121.8727 0.05 1 408 344 112 PRO CA C 62.2328 0.05 1 409 344 112 PRO CB C 33.2874 0.05 1 410 345 113 LYS H H 9.2885 0.01 1 411 345 113 LYS CA C 51.4624 0.05 1 412 345 113 LYS CB C 33.2874 0.05 1 413 345 113 LYS N N 120.0679 0.05 1 414 346 114 PRO CA C 62.8086 0.05 1 415 346 114 PRO CB C 31.8537 0.05 1 416 347 115 PHE H H 8.2254 0.01 1 417 347 115 PHE CA C 56.9916 0.05 1 418 347 115 PHE CB C 42.5644 0.05 1 419 347 115 PHE N N 122.0424 0.05 1 420 348 116 LEU H H 7.1618 0.01 1 421 348 116 LEU CA C 53.1944 0.05 1 422 348 116 LEU CB C 44.4198 0.05 1 423 348 116 LEU N N 129.0803 0.05 1 424 349 117 TYR H H 8.7738 0.01 1 425 349 117 TYR CA C 56.6411 0.05 1 426 349 117 TYR CB C 40.2030 0.05 1 427 349 117 TYR N N 123.3527 0.05 1 428 350 118 TYR H H 8.5171 0.01 1 429 350 118 TYR CA C 53.3027 0.05 1 430 350 118 TYR CB C 38.2632 0.05 1 431 350 118 TYR N N 117.7422 0.05 1 432 351 119 PRO CA C 62.1465 0.05 1 433 351 119 PRO CB C 32.2753 0.05 1 434 352 120 GLU H H 8.5900 0.01 1 435 352 120 GLU CA C 57.1650 0.05 1 436 352 120 GLU CB C 30.0826 0.05 1 437 352 120 GLU N N 121.1591 0.05 1 438 353 121 ILE H H 7.7148 0.01 1 439 353 121 ILE CA C 62.7321 0.05 1 440 353 121 ILE CB C 39.1066 0.05 1 441 353 121 ILE N N 127.1542 0.05 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name 'p50 DD, 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 18 LEU N 1.467894 0.051771 2 19 LYS N 1.416116 0.092533 3 20 ILE N 1.674396 0.071668 4 21 VAL N 1.375291 0.056945 5 22 ARG N 1.410768 0.056538 6 23 MET N 1.344722 0.062585 7 24 ASP N 1.562298 0.091105 8 25 ARG N 1.468291 0.059497 9 26 THR N 1.504571 0.068361 10 27 ALA N 1.617554 0.065588 11 28 GLY N 1.404917 0.1295 12 29 CYS N 1.546563 0.106598 13 30 VAL N 1.420187 0.065674 14 31 THR N 1.445874 0.071176 15 32 GLY N 1.280987 0.065528 16 33 GLY N 1.548942 0.073826 17 34 GLU N 1.592604 0.092397 18 35 GLU N 1.64881 0.084506 19 36 ILE N 1.490761 0.054142 20 37 TYR N 1.4587 0.065503 21 38 LEU N 1.434647 0.054505 22 39 LEU N 1.445543 0.065442 23 41 ASP N 1.684421 0.113587 24 42 LYS N 1.448472 0.067891 25 43 VAL N 1.658638 0.07408 26 44 GLN N 1.484203 0.068819 27 45 LYS N 1.605105 0.088904 28 46 ASP N 1.319792 0.067925 29 47 ASP N 1.568143 0.075448 30 48 ILE N 1.398285 0.060001 31 49 GLN N 1.463745 0.068928 32 50 ILE N 1.451682 0.079602 33 51 ARG N 1.429169 0.055657 34 52 PHE N 1.402097 0.067935 35 53 TYR N 1.56768 0.069227 36 54 GLU N 1.456912 0.060794 37 55 GLU N 1.537707 0.047009 38 56 GLU N 1.279709 0.041812 39 57 GLU N 1.095877 0.068321 40 58 ASN N 1.10251 0.0742 41 59 GLY N 1.105793 0.06117 42 60 GLY N 0.974006 0.037281 43 61 VAL N 1.326411 0.046455 44 62 TRP N 1.328236 0.045647 45 63 GLU N 1.523089 0.05995 46 64 GLY N 1.474607 0.064384 47 65 PHE N 1.56326 0.078811 48 66 GLY N 1.473336 0.078286 49 67 ASP N 1.464521 0.051698 50 68 PHE N 1.688943 0.077161 51 69 SER N 1.671042 0.086388 52 71 THR N 1.284434 0.08147 53 72 ASP N 1.563806 0.09183 54 73 VAL N 1.388345 0.061474 55 74 HIS N 1.556997 0.060526 56 75 ARG N 1.26065 0.07052 57 76 GLN N 1.411186 0.055719 58 77 PHE N 1.645042 0.08163 59 78 ALA N 1.372266 0.060559 60 79 ILE N 1.496716 0.062422 61 80 VAL N 1.465529 0.068802 62 81 PHE N 1.403246 0.060577 63 82 LYS N 1.544337 0.063349 64 83 THR N 1.713349 0.087353 65 89 VAL N 1.653792 0.055907 66 90 ASN N 1.543766 0.046349 67 91 ILE N 1.577234 0.05739 68 92 THR N 1.524411 0.0871 69 93 LYS N 1.479318 0.056975 70 95 ALA N 1.651563 0.049974 71 96 SER N 1.855331 0.059716 72 97 VAL N 1.769185 0.078059 73 98 PHE N 1.614725 0.072722 74 99 VAL N 1.502859 0.061332 75 100 GLN N 1.425759 0.049905 76 103 ARG N 1.370539 0.085799 77 104 LYS N 1.595493 0.093199 78 105 SER N 1.574631 0.123362 79 106 ASP N 1.679097 0.107799 80 107 LEU N 1.45483 0.084523 81 108 GLU N 1.375485 0.071527 82 109 THR N 1.488562 0.091394 83 110 SER N 1.40151 0.077681 84 111 GLU N 1.394129 0.054027 85 113 LYS N 1.51397 0.058496 86 115 PHE N 1.891531 0.064096 87 116 LEU N 1.839722 0.051266 88 117 TYR N 1.615864 0.086277 89 118 TYR N 1.598502 0.065537 90 120 GLU N 1.581363 0.058806 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name 'p50 DD, 1' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 18 LEU N 0.043853 0.000311 . . 2 19 LYS N 0.041217 0.000823 . . 3 20 ILE N 0.040009 0.000764 . . 4 21 VAL N 0.040642 0.001504 . . 5 22 ARG N 0.044679 0.000733 . . 6 23 MET N 0.045876 0.000751 . . 7 24 ASP N 0.043039 0.001737 . . 8 25 ARG N 0.043513 0.00061 . . 9 26 THR N 0.043893 0.000743 . . 10 27 ALA N 0.035131 0.000612 . . 11 28 GLY N 0.035387 0.000681 . . 12 29 CYS N 0.035369 0.001059 . . 13 30 VAL N 0.040444 0.000511 . . 14 31 THR N 0.037873 0.000647 . . 15 32 GLY N 0.040785 0.000881 . . 16 33 GLY N 0.038484 0.000696 . . 17 34 GLU N 0.035515 0.000862 . . 18 35 GLU N 0.039961 0.000554 . . 19 36 ILE N 0.039241 0.000858 . . 20 37 TYR N 0.041461 0.000835 . . 21 38 LEU N 0.044503 0.000731 . . 22 39 LEU N 0.041927 0.001097 . . 23 41 ASP N 0.035631 0.001089 . . 24 42 LYS N 0.042455 0.000421 . . 25 43 VAL N 0.034056 0.00095 . . 26 44 GLN N 0.044562 0.000977 . . 27 45 LYS N 0.040087 0.00121 . . 28 46 ASP N 0.039082 0.000964 . . 29 47 ASP N 0.037422 0.00046 . . 30 48 ILE N 0.04944 0.000689 . . 31 49 GLN N 0.043778 0.000788 . . 32 50 ILE N 0.046281 0.000785 . . 33 51 ARG N 0.038259 0.000669 . . 34 52 PHE N 0.04341 0.000934 . . 35 53 TYR N 0.039032 0.00073 . . 36 54 GLU N 0.039847 0.000576 . . 37 55 GLU N 0.042327 0.000669 . . 38 56 GLU N 0.056602 0.000649 . . 39 57 GLU N 0.058685 0.001709 . . 40 58 ASN N 0.056148 0.001644 . . 41 59 GLY N 0.058335 0.00142 . . 42 60 GLY N 0.070633 0.001634 . . 43 61 VAL N 0.051406 0.000505 . . 44 62 TRP N 0.046763 0.000752 . . 45 63 GLU N 0.041523 0.000553 . . 46 64 GLY N 0.042277 0.000702 . . 47 65 PHE N 0.044067 0.000766 . . 48 66 GLY N 0.041477 0.000899 . . 49 67 ASP N 0.041725 0.000763 . . 50 68 PHE N 0.037953 0.000445 . . 51 69 SER N 0.03732 0.000716 . . 52 71 THR N 0.041611 0.000876 . . 53 72 ASP N 0.036887 0.000571 . . 54 73 VAL N 0.042339 0.000759 . . 55 74 HIS N 0.04046 0.000943 . . 56 75 ARG N 0.042258 0.001198 . . 57 76 GLN N 0.037615 0.000519 . . 58 77 PHE N 0.040068 0.000983 . . 59 78 ALA N 0.041191 0.000636 . . 60 79 ILE N 0.043058 0.000932 . . 61 80 VAL N 0.04136 0.000444 . . 62 81 PHE N 0.04064 0.00065 . . 63 82 LYS N 0.040054 0.000831 . . 64 83 THR N 0.036302 0.000678 . . 65 89 VAL N 0.043892 0.000468 . . 66 90 ASN N 0.036914 0.00034 . . 67 91 ILE N 0.046572 0.00104 . . 68 92 THR N 0.039091 0.001046 . . 69 93 LYS N 0.04473 0.000469 . . 70 95 ALA N 0.040113 0.000555 . . 71 96 SER N 0.044564 0.00046 . . 72 97 VAL N 0.036392 0.000632 . . 73 98 PHE N 0.037674 0.000601 . . 74 99 VAL N 0.043392 0.000489 . . 75 100 GLN N 0.042233 0.000738 . . 76 103 ARG N 0.039664 0.000708 . . 77 104 LYS N 0.037976 0.000712 . . 78 105 SER N 0.036977 0.001295 . . 79 106 ASP N 0.037768 0.000626 . . 80 107 LEU N 0.039312 0.000942 . . 81 108 GLU N 0.037457 0.00078 . . 82 109 THR N 0.041238 0.000713 . . 83 110 SER N 0.04239 0.001167 . . 84 111 GLU N 0.039375 0.000935 . . 85 113 LYS N 0.044013 0.000541 . . 86 115 PHE N 0.036249 0.000394 . . 87 116 LEU N 0.034073 0.000538 . . 88 117 TYR N 0.038263 0.000927 . . 89 118 TYR N 0.037967 0.000685 . . 90 120 GLU N 0.044333 0.000526 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label 'T1, T2, NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'p50 DD, 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 18 LEU 0.85352 0.051313 19 LYS 0.795833 0.088609 20 ILE 0.7867 0.016845 21 VAL 0.83335 0.038758 22 ARG 0.803143 0.062911 23 MET 0.82898 0.009894 25 ARG 0.71495 0.019443 26 THR 0.761203 0.057001 27 ALA 0.831423 0.023253 28 GLY 0.869967 0.056723 29 CYS 0.869923 0.018103 30 VAL 0.90358 0.084564 31 THR 0.822343 0.134724 32 GLY 0.873587 0.011169 33 GLY 0.803247 0.046317 34 GLU 0.906393 0.022564 35 GLU 0.782697 0.014551 36 ILE 0.868143 0.093772 37 TYR 0.8814 0.098978 38 LEU 0.87899 0.02532 39 LEU 0.918123 0.019399 41 ASP 0.856357 0.050714 42 LYS 0.824413 0.071762 43 VAL 0.83448 0.083589 44 GLN 0.802477 0.061405 46 ASP 0.82593 0.039037 47 ASP 0.790583 0.048088 48 ILE 0.59518 0.022675 49 GLN 0.762017 0.032651 50 ILE 0.84449 0.016847 51 ARG 0.88295 0.034655 52 PHE 0.85007 0.071381 53 TYR 0.840473 0.012248 54 GLU 0.917837 0.072612 55 GLU 0.747483 0.01018 56 GLU 0.460387 0.033688 58 ASN 0.415757 0.010557 59 GLY 0.488577 0.012926 60 GLY 0.38914 0.025652 61 VAL 0.622047 0.004008 62 TRP 0.639427 0.023647 63 GLU 0.877373 0.013072 64 GLY 0.792167 0.057482 65 PHE 0.85463 0.039829 66 GLY 0.880177 0.059563 67 ASP 0.876213 0.091029 68 PHE 0.84774 0.017328 69 SER 0.798957 0.112358 71 THR 0.77756 0.012151 72 ASP 0.82351 0.032751 73 VAL 0.82335 0.032766 74 HIS 0.88888 0.062236 75 ARG 0.95531 0.093959 76 GLN 0.839857 0.044364 77 PHE 0.849607 0.029838 78 ALA 0.917743 0.036324 79 ILE 0.854853 0.05875 80 VAL 0.865993 0.09838 81 PHE 0.903277 0.066389 82 LYS 0.890827 0.122947 83 THR 0.876177 0.031213 89 VAL 0.80963 0.065136 90 ASN 0.778297 0.018949 91 ILE 0.58542 0.043587 92 THR 0.712363 0.032257 93 LYS 0.69563 0.02455 95 ALA 0.834197 0.035081 96 SER 0.731937 0.010019 97 VAL 0.84331 0.036734 98 PHE 0.914577 0.049928 99 VAL 0.830123 0.053544 100 GLN 0.84465 0.040162 103 ARG 0.779457 0.086114 104 LYS 0.73672 0.12141 105 SER 0.806963 0.044247 106 ASP 0.75074 0.080374 107 LEU 0.791673 0.018442 108 GLU 0.784113 0.112853 109 THR 0.736177 0.051295 110 SER 0.816707 0.104343 111 GLU 0.73594 0.057916 113 LYS 0.80658 0.046177 115 PHE 0.878213 0.089455 116 LEU 0.80599 0.050414 118 TYR 0.859133 0.045709 120 GLU 0.586857 0.030564 stop_ save_