data_19137 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ERGi Backbone Chemical Shifts ; _BMRB_accession_number 19137 _BMRB_flat_file_name bmr19137.str _Entry_type original _Submission_date 2013-04-02 _Accession_date 2013-04-02 _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 Regan Michael C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 "13C chemical shifts" 280 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19136 'ERG Ets Domain Backbone Chemical Shifts' 19138 'ERG DNA Complex' stop_ _Original_release_date 2013-08-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and dynamic studies of the transcription factor ERG reveal DNA binding is allosterically autoinhibited.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23898196 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Regan Michael C. . 2 Horanyi Peter S. . 3 Pryor Edward E. Jr. 4 Sarver Jessica L. . 5 Cafiso David S. . 6 Bushweller John H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13374 _Page_last 13379 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ERGi _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ERGi $ERGi 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_ERGi _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ERGi _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; GAMAPQLDPYQILGPTSSRL ANPGSGQIQLWQFLLELLSD SSNSSCITWEGTNGEFKMTD PDEVARRWGERKSKPNMNYD KLSRALRYYYDKNIMTKVHG KRYAYKFDFHGIAQALQPHP PE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 267 GLY 2 268 ALA 3 269 MET 4 270 ALA 5 271 PRO 6 272 GLN 7 273 LEU 8 274 ASP 9 275 PRO 10 276 TYR 11 277 GLN 12 278 ILE 13 279 LEU 14 280 GLY 15 281 PRO 16 282 THR 17 283 SER 18 284 SER 19 285 ARG 20 286 LEU 21 287 ALA 22 288 ASN 23 289 PRO 24 290 GLY 25 291 SER 26 292 GLY 27 293 GLN 28 294 ILE 29 295 GLN 30 296 LEU 31 297 TRP 32 298 GLN 33 299 PHE 34 300 LEU 35 301 LEU 36 302 GLU 37 303 LEU 38 304 LEU 39 305 SER 40 306 ASP 41 307 SER 42 308 SER 43 309 ASN 44 310 SER 45 311 SER 46 312 CYS 47 313 ILE 48 314 THR 49 315 TRP 50 316 GLU 51 317 GLY 52 318 THR 53 319 ASN 54 320 GLY 55 321 GLU 56 322 PHE 57 323 LYS 58 324 MET 59 325 THR 60 326 ASP 61 327 PRO 62 328 ASP 63 329 GLU 64 330 VAL 65 331 ALA 66 332 ARG 67 333 ARG 68 334 TRP 69 335 GLY 70 336 GLU 71 337 ARG 72 338 LYS 73 339 SER 74 340 LYS 75 341 PRO 76 342 ASN 77 343 MET 78 344 ASN 79 345 TYR 80 346 ASP 81 347 LYS 82 348 LEU 83 349 SER 84 350 ARG 85 351 ALA 86 352 LEU 87 353 ARG 88 354 TYR 89 355 TYR 90 356 TYR 91 357 ASP 92 358 LYS 93 359 ASN 94 360 ILE 95 361 MET 96 362 THR 97 363 LYS 98 364 VAL 99 365 HIS 100 366 GLY 101 367 LYS 102 368 ARG 103 369 TYR 104 370 ALA 105 371 TYR 106 372 LYS 107 373 PHE 108 374 ASP 109 375 PHE 110 376 HIS 111 377 GLY 112 378 ILE 113 379 ALA 114 380 GLN 115 381 ALA 116 382 LEU 117 383 GLN 118 384 PRO 119 385 HIS 120 386 PRO 121 387 PRO 122 388 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 BMRB 19136 ERGu 73.77 94 100.00 100.00 1.31e-60 BMRB 19138 EDComplex 100.00 122 100.00 100.00 9.29e-86 PDB 1FLI "Dna-Binding Domain Of Fli-1" 80.33 98 97.96 100.00 2.25e-66 PDB 4IRH "Auto-inhibited Erg Ets Domain" 96.72 129 97.46 97.46 1.16e-79 PDB 4IRI "Auto-inhibited Erg Ets Domain-dna Complex" 96.72 129 100.00 100.00 1.02e-82 DBJ BAB62744 "vascular endothelial cell specific protein 14 [Rattus norvegicus]" 96.72 455 99.15 100.00 1.07e-78 DBJ BAB69948 "Erg [Mus musculus]" 96.72 462 99.15 100.00 1.50e-78 DBJ BAB69949 "Erg [Mus musculus]" 96.72 463 99.15 100.00 9.50e-79 DBJ BAB69950 "Erg [Mus musculus]" 96.72 486 99.15 100.00 2.07e-78 DBJ BAC34461 "unnamed protein product [Mus musculus]" 96.72 462 99.15 100.00 1.50e-78 EMBL CAA47389 "XLFli protein [Xenopus laevis]" 94.26 453 97.39 99.13 3.38e-74 EMBL CAA54404 "ERG [Gallus gallus]" 96.72 478 99.15 100.00 1.10e-78 EMBL CAA75077 "FLI transcription factor [Coturnix coturnix]" 96.72 432 97.46 98.31 6.96e-77 EMBL CAA75078 "FLI transcription factor< [Coturnix coturnix]" 96.72 399 97.46 98.31 4.84e-77 EMBL CAB46566 "erg [Xenopus laevis]" 96.72 485 99.15 100.00 2.04e-78 GB AAA35811 "erg1 protein [Homo sapiens]" 96.72 363 100.00 100.00 1.36e-79 GB AAA52398 "erg 2 protein [Homo sapiens]" 96.72 462 100.00 100.00 5.02e-79 GB AAB28525 "immunoglobulin heavy-chain enhancer-binding Ets protein, partial [Mus sp.]" 96.72 272 99.15 100.00 5.85e-81 GB AAB31417 "EWS-erg fusion protein type 1e, partial [Homo sapiens]" 96.72 254 100.00 100.00 7.92e-82 GB AAB31419 "EWS-erg fusion protein type 9e, partial [Homo sapiens]" 77.87 196 100.00 100.00 5.14e-64 REF NP_001008616 "transcriptional regulator ERG [Danio rerio]" 95.90 427 98.29 99.15 1.38e-77 REF NP_001026079 "Friend leukemia integration 1 transcription factor [Gallus gallus]" 96.72 432 97.46 98.31 5.86e-77 REF NP_001079309 "v-ets avian erythroblastosis virus E26 oncogene homolog [Xenopus laevis]" 96.72 485 99.15 100.00 2.04e-78 REF NP_001079310 "v-ets avian erythroblastosis virus E26 oncogene homolog [Xenopus laevis]" 96.72 456 99.15 100.00 1.22e-78 REF NP_001084371 "retroviral integration site protein Fli-1 homolog [Xenopus laevis]" 94.26 453 97.39 99.13 3.38e-74 SP P11308 "RecName: Full=Transcriptional regulator ERG; AltName: Full=Transforming protein ERG" 96.72 486 100.00 100.00 7.65e-79 SP P41157 "RecName: Full=Retroviral integration site protein Fli-1 homolog" 94.26 453 97.39 99.13 3.38e-74 SP P81270 "RecName: Full=Transcriptional regulator ERG" 96.72 486 99.15 100.00 2.07e-78 SP Q90837 "RecName: Full=Transcriptional regulator Erg" 96.72 478 99.15 100.00 1.10e-78 TPG DAA32951 "TPA: v-ets erythroblastosis virus E26 oncogene like [Bos taurus]" 96.72 455 99.15 100.00 1.97e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERGi . . . . . . 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 $ERGi 'recombinant technology' . Escherichia coli . pHis-Parallel2 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 $ERGi 0.5 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' MgSO4 0.2 M 'natural abundance' KPI 0.02 M 'natural abundance' NaN3 0.01 % 'natural abundance' DTT 0.005 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 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 600 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 6.0 . pH pressure 1 . atm 'ionic strength' 0.2 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HNHA' '3D HCACO' 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 ERGi _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 1 272 6 GLN H H 8.308 0.0437 1 2 272 6 GLN HA H 4.203 0.0012 1 3 272 6 GLN C C 175.6 0.0000 1 4 272 6 GLN CA C 55.55 0.0447 1 5 272 6 GLN CB C 29.28 0.0750 1 6 272 6 GLN N N 120.6 0.0783 1 7 273 7 LEU H H 8.012 0.0435 1 8 273 7 LEU HA H 4.249 0.0055 1 9 273 7 LEU C C 176.0 0.0000 1 10 273 7 LEU CA C 54.39 0.0732 1 11 273 7 LEU CB C 42.61 0.1411 1 12 273 7 LEU N N 123.2 0.0964 1 13 274 8 ASP H H 8.255 0.0397 1 14 274 8 ASP HA H 4.866 0.0077 1 15 274 8 ASP CA C 51.02 0.1915 1 16 274 8 ASP CB C 41.70 0.1034 1 17 274 8 ASP N N 122.5 0.0852 1 18 289 23 PRO HA H 4.364 . 1 19 289 23 PRO C C 177.5 . 1 20 289 23 PRO CA C 63.10 0.0420 1 21 289 23 PRO CB C 31.68 0.0000 1 22 290 24 GLY H H 8.350 0.0583 1 23 290 24 GLY CA C 46.16 0.0331 1 24 290 24 GLY N N 110.8 0.7038 1 25 291 25 SER HA H 4.378 0.0000 1 26 291 25 SER C C 175.0 . 1 27 291 25 SER CA C 58.32 0.7071 1 28 291 25 SER CB C 63.52 0.5982 1 29 292 26 GLY H H 8.005 0.0581 1 30 292 26 GLY C C 173.0 0.0000 1 31 292 26 GLY CA C 44.43 0.0986 1 32 292 26 GLY N N 110.2 0.0918 1 33 293 27 GLN H H 8.095 0.0469 1 34 293 27 GLN HA H 4.282 . 1 35 293 27 GLN C C 176.7 . 1 36 293 27 GLN CA C 54.76 0.0100 1 37 293 27 GLN CB C 29.59 0.1045 1 38 293 27 GLN N N 117.8 0.0927 1 39 294 28 ILE HA H 3.977 . 1 40 294 28 ILE C C 173.9 0.0000 1 41 294 28 ILE CA C 61.83 0.0736 1 42 294 28 ILE CB C 39.36 0.0000 1 43 295 29 GLN H H 8.183 0.0491 1 44 295 29 GLN HA H 4.681 . 1 45 295 29 GLN C C 177.7 0.0000 1 46 295 29 GLN CA C 53.40 0.0442 1 47 295 29 GLN CB C 31.72 0.1160 1 48 295 29 GLN N N 123.9 0.0690 1 49 296 30 LEU H H 9.051 0.0447 1 50 296 30 LEU HA H 2.678 . 1 51 296 30 LEU C C 177.8 0.0000 1 52 296 30 LEU CA C 58.37 0.0995 1 53 296 30 LEU CB C 39.54 0.0125 1 54 296 30 LEU N N 124.9 0.0608 1 55 297 31 TRP H H 7.121 0.0560 1 56 297 31 TRP HA H 3.803 . 1 57 297 31 TRP C C 176.2 0.0000 1 58 297 31 TRP CA C 59.67 0.0684 1 59 297 31 TRP CB C 26.87 1.2054 1 60 297 31 TRP N N 113. 0.0792 1 61 298 32 GLN H H 5.330 0.0438 1 62 298 32 GLN CA C 58.05 0.0803 1 63 298 32 GLN CB C 27.90 2.4145 1 64 298 32 GLN N N 119.3 0.0761 1 65 299 33 PHE HA H 4.518 . 1 66 299 33 PHE C C 175.8 0.0000 1 67 299 33 PHE CA C 62.45 0.1946 1 68 300 34 LEU H H 7.774 0.0472 1 69 300 34 LEU HA H 3.383 . 1 70 300 34 LEU C C 178.3 0.0000 1 71 300 34 LEU CA C 57.87 0.0508 1 72 300 34 LEU CB C 39.84 0.0211 1 73 300 34 LEU N N 116.4 0.0641 1 74 301 35 LEU H H 6.903 0.0457 1 75 301 35 LEU HA H 3.626 0.0017 1 76 301 35 LEU C C 178.4 . 1 77 301 35 LEU CA C 57.74 0.0825 1 78 301 35 LEU CB C 40.94 0.0786 1 79 301 35 LEU N N 117.3 0.0616 1 80 302 36 GLU H H 8.215 . 1 81 302 36 GLU HA H 3.471 . 1 82 302 36 GLU C C 181.3 . 1 83 302 36 GLU CA C 59.55 0.0000 1 84 302 36 GLU CB C 29.28 0.0000 1 85 302 36 GLU N N 122.1 . 1 86 303 37 LEU H H 7.801 0.0562 1 87 303 37 LEU C C 180.7 . 1 88 303 37 LEU CA C 57.03 0.0278 1 89 303 37 LEU CB C 42.29 0.0000 1 90 303 37 LEU N N 120.2 0.0928 1 91 304 38 LEU H H 7.617 0.0676 1 92 304 38 LEU HA H 3.801 . 1 93 304 38 LEU C C 175.9 0.0000 1 94 304 38 LEU CA C 55.99 0.0665 1 95 304 38 LEU CB C 41.12 0.0372 1 96 304 38 LEU N N 119.3 0.0817 1 97 305 39 SER H H 7.370 0.0408 1 98 305 39 SER HA H 4.499 0.0125 1 99 305 39 SER C C 173.1 0.0000 1 100 305 39 SER CA C 59.72 0.0937 1 101 305 39 SER CB C 63.79 0.0412 1 102 305 39 SER N N 112.8 0.0592 1 103 306 40 ASP H H 7.050 0.0417 1 104 306 40 ASP HA H 4.869 0.0024 1 105 306 40 ASP C C 176.2 0.0000 1 106 306 40 ASP CA C 52.53 0.0990 1 107 306 40 ASP CB C 43.79 0.1728 1 108 306 40 ASP N N 119.9 0.0863 1 109 307 41 SER H H 8.721 0.0591 1 110 307 41 SER C C 176.5 0.0000 1 111 307 41 SER CA C 60.74 0.0886 1 112 307 41 SER CB C 62.04 0.1512 1 113 307 41 SER N N 122.7 0.0825 1 114 308 42 SER H H 8.916 0.0517 1 115 308 42 SER HA H 4.263 0.0245 1 116 308 42 SER C C 176.4 0.0000 1 117 308 42 SER CA C 60.72 0.0126 1 118 308 42 SER CB C 62.28 0.1633 1 119 308 42 SER N N 120.7 0.0770 1 120 309 43 ASN H H 7.777 0.0489 1 121 309 43 ASN HA H 5.080 . 1 122 309 43 ASN C C 176.1 0.0000 1 123 309 43 ASN CA C 53.07 0.0371 1 124 309 43 ASN CB C 38.95 0.0521 1 125 309 43 ASN N N 116.4 0.0751 1 126 310 44 SER H H 7.973 . 1 127 310 44 SER C C 174.7 . 1 128 310 44 SER CA C 61.46 0.0658 1 129 310 44 SER CB C 62.64 0.1150 1 130 310 44 SER N N 118.5 . 1 131 311 45 SER H H 7.790 0.0688 1 132 311 45 SER HA H 4.121 . 1 133 311 45 SER C C 174.5 . 1 134 311 45 SER CA C 59.47 0.0725 1 135 311 45 SER CB C 62.42 0.0979 1 136 311 45 SER N N 115.4 0.0894 1 137 312 46 CYS H H 8.247 0.0501 1 138 312 46 CYS HA H 4.975 0.0125 1 139 312 46 CYS C C 173.7 0.0000 1 140 312 46 CYS CA C 57.68 0.0652 1 141 312 46 CYS CB C 30.41 0.0906 1 142 312 46 CYS N N 115.5 0.0912 1 143 313 47 ILE H H 8.022 0.0457 1 144 313 47 ILE HA H 4.924 . 1 145 313 47 ILE C C 171.7 0.0000 1 146 313 47 ILE CA C 60.75 0.0386 1 147 313 47 ILE CB C 40.14 0.0380 1 148 313 47 ILE N N 123.6 0.0614 1 149 314 48 THR H H 8.760 0.0488 1 150 314 48 THR HA H 4.585 . 1 151 314 48 THR C C 172.1 . 1 152 314 48 THR CA C 60.45 0.0983 1 153 314 48 THR CB C 71.35 0.0425 1 154 314 48 THR N N 119.9 0.0838 1 155 315 49 TRP HA H 4.914 . 1 156 315 49 TRP C C 176.1 0.0000 1 157 315 49 TRP CA C 57.02 0.1084 1 158 315 49 TRP CB C 32.09 . 1 159 316 50 GLU H H 8.799 0.0571 1 160 316 50 GLU HA H 4.673 . 1 161 316 50 GLU C C 174.8 0.0000 1 162 316 50 GLU CA C 55.35 0.1017 1 163 316 50 GLU CB C 31.40 0.0771 1 164 316 50 GLU N N 123.9 0.0839 1 165 317 51 GLY H H 8.370 0.0392 1 166 317 51 GLY CA C 44.80 0.0580 1 167 317 51 GLY N N 111.7 0.0632 1 168 318 52 THR HA H 4.264 . 1 169 318 52 THR C C 173.9 0.0000 1 170 318 52 THR CA C 61.24 0.1067 1 171 318 52 THR CB C 68.61 0.0000 1 172 319 53 ASN H H 8.699 0.0479 1 173 319 53 ASN HA H 4.902 0.0040 1 174 319 53 ASN C C 175.3 0.0000 1 175 319 53 ASN CA C 53.12 0.0692 1 176 319 53 ASN CB C 39.45 0.1482 1 177 319 53 ASN N N 119.4 0.1004 1 178 320 54 GLY H H 8.867 0.0624 1 179 320 54 GLY C C 174.6 0.0000 1 180 320 54 GLY CA C 45.60 0.1209 1 181 320 54 GLY N N 108.0 0.0228 1 182 321 55 GLU H H 8.413 0.0530 1 183 321 55 GLU HA H 5.023 . 1 184 321 55 GLU C C 176.3 0.0000 1 185 321 55 GLU CA C 57.03 0.0467 1 186 321 55 GLU CB C 29.62 0.0406 1 187 321 55 GLU N N 123. 0.0689 1 188 322 56 PHE H H 9.493 0.0448 1 189 322 56 PHE HA H 5.324 0.0019 1 190 322 56 PHE C C 171.7 0.0000 1 191 322 56 PHE CA C 56.07 0.0680 1 192 322 56 PHE CB C 42.72 0.0720 1 193 322 56 PHE N N 122.7 0.0612 1 194 323 57 LYS H H 9.209 0.0491 1 195 323 57 LYS HA H 5.305 . 1 196 323 57 LYS C C 175.8 0.0000 1 197 323 57 LYS CA C 53.71 0.0494 1 198 323 57 LYS CB C 36.15 0.0250 1 199 323 57 LYS N N 117.8 0.1479 1 200 324 58 MET H H 8.656 . 1 201 324 58 MET HA H 4.806 0.0508 1 202 324 58 MET C C 174.1 0.0000 1 203 324 58 MET CA C 54.94 0.0232 1 204 324 58 MET CB C 31.59 0.0451 1 205 324 58 MET N N 121.3 0.1935 1 206 325 59 THR H H 7.206 0.0461 1 207 325 59 THR HA H 3.886 0.0042 1 208 325 59 THR C C 175.9 0.0000 1 209 325 59 THR CA C 62.63 0.1079 1 210 325 59 THR CB C 68.05 0.0741 1 211 325 59 THR N N 118.1 0.0655 1 212 326 60 ASP H H 7.755 . 1 213 326 60 ASP HA H 4.714 . 1 214 326 60 ASP C C 176.3 . 1 215 326 60 ASP CA C 51.87 0.1408 1 216 326 60 ASP CB C 40.98 0.0215 1 217 326 60 ASP N N 116. 0.0708 1 218 327 61 PRO HA H 3.799 . 1 219 327 61 PRO C C 177.9 0.0000 1 220 327 61 PRO CA C 65.17 0.0991 1 221 327 61 PRO CB C 31.97 0.0481 1 222 328 62 ASP H H 7.597 0.0367 1 223 328 62 ASP HA H 4.338 0.0076 1 224 328 62 ASP C C 178.7 0.0000 1 225 328 62 ASP CA C 57.44 0.0642 1 226 328 62 ASP CB C 40.11 0.0494 1 227 328 62 ASP N N 115.5 0.0556 1 228 329 63 GLU H H 7.448 0.0498 1 229 329 63 GLU HA H 4.372 0.0000 1 230 329 63 GLU C C 178.5 0.0000 1 231 329 63 GLU CA C 57.44 0.0494 1 232 329 63 GLU CB C 28.49 0.0479 1 233 329 63 GLU N N 123.0 0.0685 1 234 330 64 VAL H H 7.732 0.0420 1 235 330 64 VAL HA H 3.253 0.0021 1 236 330 64 VAL C C 177.8 0.0000 1 237 330 64 VAL CA C 67.94 0.1149 1 238 330 64 VAL CB C 31.11 0.0810 1 239 330 64 VAL N N 120.0 0.0637 1 240 331 65 ALA H H 7.837 0.0408 1 241 331 65 ALA HA H 3.979 0.0000 1 242 331 65 ALA C C 178.4 0.0000 1 243 331 65 ALA CA C 55.32 0.0329 1 244 331 65 ALA CB C 17.54 0.0440 1 245 331 65 ALA N N 118.5 0.0711 1 246 332 66 ARG H H 8.224 0.0410 1 247 332 66 ARG HA H 3.914 0.0000 1 248 332 66 ARG C C 180.3 0.0000 1 249 332 66 ARG CA C 59.37 0.0507 1 250 332 66 ARG CB C 30.08 0.0265 1 251 332 66 ARG N N 119.5 0.0668 1 252 333 67 ARG H H 8.463 0.0433 1 253 333 67 ARG HA H 3.989 0.0000 1 254 333 67 ARG C C 179.4 0.0000 1 255 333 67 ARG CA C 59.59 0.0809 1 256 333 67 ARG CB C 30.06 0.0566 1 257 333 67 ARG N N 118.8 0.0742 1 258 334 68 TRP H H 8.456 0.0397 1 259 334 68 TRP HA H 3.930 0.0150 1 260 334 68 TRP C C 176.7 0.0000 1 261 334 68 TRP CA C 57.97 0.0822 1 262 334 68 TRP CB C 30.28 0.1404 1 263 334 68 TRP N N 123.9 0.0922 1 264 335 69 GLY H H 8.456 0.0488 1 265 335 69 GLY HA2 H 3.784 . 1 266 335 69 GLY HA3 H 3.784 . 1 267 335 69 GLY C C 176.4 0.0000 1 268 335 69 GLY CA C 47.74 0.1031 1 269 335 69 GLY N N 105.5 0.0964 1 270 336 70 GLU H H 7.807 0.0518 1 271 336 70 GLU HA H 3.860 0.0015 1 272 336 70 GLU C C 179.1 0.0000 1 273 336 70 GLU CA C 58.84 0.0631 1 274 336 70 GLU CB C 29.52 0.0902 1 275 336 70 GLU N N 120.5 0.1039 1 276 337 71 ARG H H 7.547 0.0799 1 277 337 71 ARG HA H 3.940 0.0000 1 278 337 71 ARG C C 177.3 0.0000 1 279 337 71 ARG CA C 56.32 0.0425 1 280 337 71 ARG CB C 28.69 0.1039 1 281 337 71 ARG N N 120.6 0.1023 1 282 338 72 LYS H H 7.250 0.0479 1 283 338 72 LYS HA H 3.842 0.0036 1 284 338 72 LYS C C 175.1 0.0000 1 285 338 72 LYS CA C 52.35 0.1140 1 286 338 72 LYS CB C 30.40 0.1189 1 287 338 72 LYS N N 115.1 0.0976 1 288 339 73 SER H H 7.221 0.0428 1 289 339 73 SER HA H 3.777 0.0000 1 290 339 73 SER C C 173.7 0.0000 1 291 339 73 SER CA C 58.34 0.1038 1 292 339 73 SER CB C 61.06 0.0343 1 293 339 73 SER N N 114.3 0.0825 1 294 340 74 LYS H H 8.440 0.0411 1 295 340 74 LYS HA H 4.664 0.0000 1 296 340 74 LYS CA C 51.78 0.1049 1 297 340 74 LYS CB C 33.94 0.0175 1 298 340 74 LYS N N 119.2 0.0637 1 299 341 75 PRO C C 176.9 0.0000 1 300 341 75 PRO CA C 63.35 0.0687 1 301 341 75 PRO CB C 31.93 0.0966 1 302 342 76 ASN H H 8.273 0.0491 1 303 342 76 ASN HA H 4.543 0.0000 1 304 342 76 ASN C C 175.1 3.0715 1 305 342 76 ASN CA C 52.56 1.0690 1 306 342 76 ASN CB C 37.12 2.9795 1 307 342 76 ASN N N 115.0 0.1091 1 308 343 77 MET H H 7.774 0.0437 1 309 343 77 MET HA H 4.275 0.0000 1 310 343 77 MET C C 174.1 0.0000 1 311 343 77 MET CA C 55.07 0.0411 1 312 343 77 MET CB C 29.73 0.0555 1 313 343 77 MET N N 120.2 0.1050 1 314 344 78 ASN H H 7.200 0.0483 1 315 344 78 ASN HA H 4.690 0.0053 1 316 344 78 ASN C C 175.0 0.0000 1 317 344 78 ASN CA C 51.47 0.1372 1 318 344 78 ASN CB C 39.69 0.0742 1 319 344 78 ASN N N 120.1 0.1161 1 320 345 79 TYR H H 9.514 0.0424 1 321 345 79 TYR HA H 3.996 . 1 322 345 79 TYR C C 176.3 0.7705 1 323 345 79 TYR CA C 62.43 0.0741 1 324 345 79 TYR CB C 37.54 0.0331 1 325 345 79 TYR N N 120.7 0.0811 1 326 346 80 ASP H H 8.258 0.0415 1 327 346 80 ASP C C 178.6 0.0000 1 328 346 80 ASP CA C 58.08 0.0872 1 329 346 80 ASP CB C 40.43 0.0594 1 330 346 80 ASP N N 122. 0.1069 1 331 347 81 LYS H H 8.133 0.0409 1 332 347 81 LYS HA H 3.808 0.0000 1 333 347 81 LYS C C 179.8 0.0000 1 334 347 81 LYS CA C 59.52 0.0748 1 335 347 81 LYS CB C 33.54 0.0767 1 336 347 81 LYS N N 118.5 0.0862 1 337 348 82 LEU H H 8.169 0.0403 1 338 348 82 LEU HA H 3.764 0.0083 1 339 348 82 LEU C C 178.0 0.0000 1 340 348 82 LEU CA C 59.12 0.0781 1 341 348 82 LEU CB C 42.83 0.1028 1 342 348 82 LEU N N 123.6 0.0944 1 343 349 83 SER H H 8.688 0.0425 1 344 349 83 SER HA H 3.647 0.0154 1 345 349 83 SER C C 177.5 0.0000 1 346 349 83 SER CA C 61.51 0.2314 1 347 349 83 SER CB C 62.06 0.0760 1 348 349 83 SER N N 113.6 0.1280 1 349 350 84 ARG H H 7.382 0.0508 1 350 350 84 ARG HA H 3.831 0.0000 1 351 350 84 ARG C C 178.6 0.0000 1 352 350 84 ARG CA C 59.33 0.0523 1 353 350 84 ARG CB C 29.79 0.0216 1 354 350 84 ARG N N 122.3 0.0947 1 355 351 85 ALA H H 7.432 0.0424 1 356 351 85 ALA HA H 3.974 0.0010 1 357 351 85 ALA C C 180.2 0.0000 1 358 351 85 ALA CA C 54.30 0.0512 1 359 351 85 ALA CB C 17.84 0.0807 1 360 351 85 ALA N N 122.7 0.0665 1 361 352 86 LEU H H 7.615 0.0438 1 362 352 86 LEU HA H 3.752 0.0000 1 363 352 86 LEU C C 177.9 0.0000 1 364 352 86 LEU CA C 56.92 0.0370 1 365 352 86 LEU CB C 40.68 0.0672 1 366 352 86 LEU N N 116.6 0.1656 1 367 353 87 ARG H H 6.868 0.0486 1 368 353 87 ARG HA H 2.633 . 1 369 353 87 ARG C C 178.5 0.0000 1 370 353 87 ARG CA C 57.72 0.0457 1 371 353 87 ARG CB C 29.42 0.0479 1 372 353 87 ARG N N 114.8 0.0737 1 373 354 88 TYR H H 6.825 0.0489 1 374 354 88 TYR HA H 4.008 0.0095 1 375 354 88 TYR C C 176.5 0.0000 1 376 354 88 TYR CA C 60.04 0.0750 1 377 354 88 TYR CB C 38.36 0.1137 1 378 354 88 TYR N N 117.6 0.0642 1 379 355 89 TYR H H 7.301 0.0391 1 380 355 89 TYR HA H 4.332 0.0000 1 381 355 89 TYR C C 178.2 0.0000 1 382 355 89 TYR CA C 57.61 0.0925 1 383 355 89 TYR CB C 37.51 0.0315 1 384 355 89 TYR N N 113.7 0.0591 1 385 356 90 TYR H H 7.418 0.0057 1 386 356 90 TYR HA H 5.246 0.0045 1 387 356 90 TYR C C 179.1 0.0000 1 388 356 90 TYR CA C 57.29 0.1008 1 389 356 90 TYR CB C 36.17 3.6619 1 390 356 90 TYR N N 119.5 0.0612 1 391 357 91 ASP H H 7.906 0.0409 1 392 357 91 ASP HA H 4.617 0.0000 1 393 357 91 ASP C C 176.9 0.0000 1 394 357 91 ASP CA C 54.60 0.0788 1 395 357 91 ASP CB C 40.04 0.0762 1 396 357 91 ASP N N 117.3 0.0943 1 397 358 92 LYS H H 7.075 0.0489 1 398 358 92 LYS HA H 4.324 . 1 399 358 92 LYS C C 175.2 0.0000 1 400 358 92 LYS CA C 54.51 0.0355 1 401 358 92 LYS CB C 32.79 0.0332 1 402 358 92 LYS N N 115.9 0.1076 1 403 359 93 ASN H H 7.935 0.0426 1 404 359 93 ASN HA H 4.204 0.0050 1 405 359 93 ASN C C 172.4 0.0000 1 406 359 93 ASN CA C 54.70 0.0812 1 407 359 93 ASN CB C 36.70 0.0791 1 408 359 93 ASN N N 114.1 0.0953 1 409 360 94 ILE H H 7.148 0.0717 1 410 360 94 ILE HA H 3.877 . 1 411 360 94 ILE C C 174.9 0.0000 1 412 360 94 ILE CA C 54.75 0.1297 1 413 360 94 ILE CB C 40.53 . 1 414 360 94 ILE N N 112.5 0.0320 1 415 361 95 MET H H 6.921 0.0563 1 416 361 95 MET HA H 5.144 . 1 417 361 95 MET C C 173.4 0.0000 1 418 361 95 MET CA C 54.13 0.0411 1 419 361 95 MET CB C 37.22 0.0159 1 420 361 95 MET N N 112.8 0.0711 1 421 362 96 THR H H 8.227 0.0492 1 422 362 96 THR HA H 4.348 0.0020 1 423 362 96 THR C C 172.8 0.0000 1 424 362 96 THR CA C 59.66 0.0460 1 425 362 96 THR CB C 71.75 0.1074 1 426 362 96 THR N N 110.1 0.0982 1 427 363 97 LYS H H 7.830 0.0476 1 428 363 97 LYS HA H 3.936 0.0000 1 429 363 97 LYS C C 176.2 0.0000 1 430 363 97 LYS CA C 55.87 0.0245 1 431 363 97 LYS CB C 33.26 0.0882 1 432 363 97 LYS N N 123. 0.0912 1 433 364 98 VAL H H 7.392 0.0478 1 434 364 98 VAL HA H 3.596 0.0104 1 435 364 98 VAL C C 175.5 0.0000 1 436 364 98 VAL CA C 62.24 0.0942 1 437 364 98 VAL CB C 31.04 0.0682 1 438 364 98 VAL N N 127.7 0.1164 1 439 365 99 HIS H H 8.377 0.0719 1 440 365 99 HIS HA H 4.195 . 1 441 365 99 HIS CA C 57.19 0.4314 1 442 365 99 HIS CB C 29.03 0.0005 1 443 365 99 HIS N N 127.3 0.5620 1 444 366 100 GLY H H 8.591 0.0649 1 445 366 100 GLY C C 173.1 0.0000 1 446 366 100 GLY CA C 45.16 0.0184 1 447 366 100 GLY N N 112. 0.0806 1 448 367 101 LYS H H 6.954 0.0437 1 449 367 101 LYS HA H 4.424 0.0000 1 450 367 101 LYS C C 174.9 . 1 451 367 101 LYS CA C 54.30 0.0905 1 452 367 101 LYS CB C 35.97 0.0644 1 453 367 101 LYS N N 118.3 0.0607 1 454 368 102 ARG H H 8.246 0.0632 1 455 368 102 ARG HA H 3.886 . 1 456 368 102 ARG C C 176.6 0.0000 1 457 368 102 ARG CA C 56.77 0.1407 1 458 368 102 ARG CB C 30.73 0.0335 1 459 368 102 ARG N N 122.0 0.0899 1 460 369 103 TYR H H 8.416 0.0478 1 461 369 103 TYR HA H 4.310 . 1 462 369 103 TYR C C 173.2 0.0000 1 463 369 103 TYR CA C 56.84 0.0887 1 464 369 103 TYR CB C 37.22 0.0241 1 465 369 103 TYR N N 116.6 0.3151 1 466 370 104 ALA H H 7.112 0.0500 1 467 370 104 ALA HA H 5.132 0.0019 1 468 370 104 ALA C C 175.5 0.0000 1 469 370 104 ALA CA C 50.50 0.0995 1 470 370 104 ALA CB C 22.26 0.0717 1 471 370 104 ALA N N 119.9 0.0800 1 472 371 105 TYR H H 7.866 0.0649 1 473 371 105 TYR HA H 4.557 . 1 474 371 105 TYR C C 172.5 0.0000 1 475 371 105 TYR CA C 55.95 0.0551 1 476 371 105 TYR CB C 43.50 0.0872 1 477 371 105 TYR N N 120.9 0.1033 1 478 372 106 LYS H H 8.691 0.0424 1 479 372 106 LYS HA H 4.919 0.0074 1 480 372 106 LYS C C 177.1 0.0000 1 481 372 106 LYS CA C 54.94 0.0757 1 482 372 106 LYS CB C 35.83 0.0997 1 483 372 106 LYS N N 118.8 0.0695 1 484 373 107 PHE H H 8.369 0.0456 1 485 373 107 PHE HA H 4.603 . 1 486 373 107 PHE C C 174.7 0.0000 1 487 373 107 PHE CA C 59.67 0.0401 1 488 373 107 PHE CB C 41.27 0.0170 1 489 373 107 PHE N N 125.9 0.0967 1 490 374 108 ASP H H 7.936 0.0461 1 491 374 108 ASP HA H 4.623 . 1 492 374 108 ASP CA C 51.71 0.0990 1 493 374 108 ASP CB C 40.05 0.0000 1 494 374 108 ASP N N 121.1 0.0794 1 495 378 112 ILE HA H 3.239 . 1 496 378 112 ILE C C 176.9 0.0000 1 497 378 112 ILE CA C 65.13 0.0969 1 498 378 112 ILE CB C 38.32 . 1 499 379 113 ALA H H 7.475 0.0534 1 500 379 113 ALA HA H 3.912 0.0362 1 501 379 113 ALA C C 180.4 0.0000 1 502 379 113 ALA CA C 54.90 0.2768 1 503 379 113 ALA CB C 17.75 0.1275 1 504 379 113 ALA N N 120.3 0.0962 1 505 380 114 GLN H H 7.591 0.0046 1 506 380 114 GLN HA H 3.948 . 1 507 380 114 GLN C C 177.6 0.0000 1 508 380 114 GLN CA C 57.54 0.1863 1 509 380 114 GLN CB C 28.52 0.0000 1 510 380 114 GLN N N 115.4 0.1021 1 511 381 115 ALA H H 7.620 0.0434 1 512 381 115 ALA HA H 4.138 0.0000 1 513 381 115 ALA C C 178.8 0.0000 1 514 381 115 ALA CA C 53.64 0.1051 1 515 381 115 ALA CB C 18.14 0.1368 1 516 381 115 ALA N N 121.6 0.1454 1 517 382 116 LEU H H 7.475 0.0490 1 518 382 116 LEU HA H 4.267 . 1 519 382 116 LEU C C 177.2 . 1 520 382 116 LEU CA C 55.03 0.0744 1 521 382 116 LEU CB C 42.42 0.1335 1 522 382 116 LEU N N 117.2 0.0901 1 523 383 117 GLN H H 7.490 . 1 524 383 117 GLN CA C 53.77 0.0510 1 525 383 117 GLN CB C 28.65 0.0155 1 526 383 117 GLN N N 120.2 . 1 527 384 118 PRO C C 176.6 . 1 528 384 118 PRO CA C 63.10 0.0000 1 529 384 118 PRO CB C 31.88 0.0000 1 530 385 119 HIS H H 8.318 0.0033 1 531 385 119 HIS HA H 4.883 . 1 532 385 119 HIS C C 172.2 . 1 533 385 119 HIS CA C 53.07 0.0000 1 534 385 119 HIS CB C 28.70 0.0000 1 535 385 119 HIS N N 119.2 0.0410 1 536 387 121 PRO HA H 4.353 . 1 537 387 121 PRO C C 176.1 0.0000 1 538 387 121 PRO CA C 63.18 0.0895 1 539 388 122 GLU H H 7.855 0.0149 1 540 388 122 GLU HA H 4.015 0.0022 1 541 388 122 GLU C C 181.1 0.0000 1 542 388 122 GLU CA C 57.74 0.0986 1 543 388 122 GLU N N 125.9 0.3700 1 stop_ save_