data_50299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification of Phenothiazine Derivatives as UHM-Binding Inhibitors of Early Spliceosome Assembly ; _BMRB_accession_number 50299 _BMRB_flat_file_name bmr50299.str _Entry_type original _Submission_date 2020-05-26 _Accession_date 2020-05-26 _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 Jagtap 'Pravin Kumar Ankush' . . 2 Kubelka Tomas . . 3 Soni Komal . . 4 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "13C chemical shifts" 63 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-10 update BMRB 'update entry citation' 2020-09-28 original author 'original release' stop_ _Original_release_date 2020-05-27 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of phenothiazine derivatives as UHM-binding inhibitors of early spliceosome assembly ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33159082 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jagtap 'Pravin Kumar Ankush' . . 2 Kubelka Tomas . . 3 Soni Komal . . 4 Will Cindy L. . 5 Garg Divita . . 6 Sippel Claudia . . 7 Kapp Tobias G. . 8 Potukuchi 'Harish Kumar' K. . 9 Schorpp Kenji . . 10 Hadian Kamyar . . 11 Kessler Horst . . 12 Luhrmann Reinhard . . 13 Hausch Felix . . 14 Bach Thorsten . . 15 Sattler Michael . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5621 _Page_last 5621 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'SPF45 UHM domain in complex with 7,8 dimethoxy perphenazine' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SPF45 UHM domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; The inhibitor is: 7, 8 dimethoxy perphenazine. This entry is missing ligand and/or non-standard residue chemical compound information. ; save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Splicing factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GAMGKCPTKVVLLRNMVGAG EVDEDLEVETKEECEKYGKV GKCVIFEIPGAPDDEAVRIF LEFERVESAIKAVVDLNGRY FGGRVVKACFYNLDKFRVLD LAEQV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 297 GLY 2 298 ALA 3 299 MET 4 300 GLY 5 301 LYS 6 302 CYS 7 303 PRO 8 304 THR 9 305 LYS 10 306 VAL 11 307 VAL 12 308 LEU 13 309 LEU 14 310 ARG 15 311 ASN 16 312 MET 17 313 VAL 18 314 GLY 19 315 ALA 20 316 GLY 21 317 GLU 22 318 VAL 23 319 ASP 24 320 GLU 25 321 ASP 26 322 LEU 27 323 GLU 28 324 VAL 29 325 GLU 30 326 THR 31 327 LYS 32 328 GLU 33 329 GLU 34 330 CYS 35 331 GLU 36 332 LYS 37 333 TYR 38 334 GLY 39 335 LYS 40 336 VAL 41 337 GLY 42 338 LYS 43 339 CYS 44 340 VAL 45 341 ILE 46 342 PHE 47 343 GLU 48 344 ILE 49 345 PRO 50 346 GLY 51 347 ALA 52 348 PRO 53 349 ASP 54 350 ASP 55 351 GLU 56 352 ALA 57 353 VAL 58 354 ARG 59 355 ILE 60 356 PHE 61 357 LEU 62 358 GLU 63 359 PHE 64 360 GLU 65 361 ARG 66 362 VAL 67 363 GLU 68 364 SER 69 365 ALA 70 366 ILE 71 367 LYS 72 368 ALA 73 369 VAL 74 370 VAL 75 371 ASP 76 372 LEU 77 373 ASN 78 374 GLY 79 375 ARG 80 376 TYR 81 377 PHE 82 378 GLY 83 379 GLY 84 380 ARG 85 381 VAL 86 382 VAL 87 383 LYS 88 384 ALA 89 385 CYS 90 386 PHE 91 387 TYR 92 388 ASN 93 389 LEU 94 390 ASP 95 391 LYS 96 392 PHE 97 393 ARG 98 394 VAL 99 395 LEU 100 396 ASP 101 397 LEU 102 398 ALA 103 399 GLU 104 400 GLN 105 401 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET-M 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 $entity_1 50 uM '[U-100% 15N]' '7, 8 dimethoxy perphenazine' 100 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 650 uM '[U-100% 13C; U-100% 15N]' '7, 8 dimethoxy perphenazine' 1.3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name HADDOCK _Version . loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _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_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 0.15 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 4.7 internal indirect . . . . water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'SPF45 UHM 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 1 299 3 MET H H 8.618 0.000 . 2 299 3 MET N N 120.385 0.000 . 3 300 4 GLY H H 8.758 0.000 . 4 300 4 GLY N N 108.515 0.000 . 5 301 5 LYS H H 7.855 0.000 . 6 301 5 LYS N N 118.411 0.000 . 7 302 6 CYS H H 7.711 0.000 . 8 302 6 CYS N N 121.669 0.000 . 9 304 8 THR H H 6.597 0.000 . 10 304 8 THR N N 114.963 0.000 . 11 305 9 LYS H H 8.171 0.000 . 12 305 9 LYS N N 111.446 0.000 . 13 306 10 VAL H H 8.503 0.000 . 14 306 10 VAL N N 119.092 0.000 . 15 307 11 VAL H H 9.144 0.000 . 16 307 11 VAL N N 126.365 0.000 . 17 308 12 LEU H H 8.831 0.000 . 18 308 12 LEU N N 126.823 0.000 . 19 309 13 LEU H H 9.562 0.000 . 20 309 13 LEU HD1 H 0.604 0.001 . 21 309 13 LEU HD2 H 0.604 0.001 . 22 309 13 LEU CD1 C 17.819 0.000 . 23 309 13 LEU CD2 C 17.819 0.000 . 24 309 13 LEU N N 127.388 0.000 . 25 310 14 ARG H H 8.940 0.000 . 26 310 14 ARG N N 122.011 0.000 . 27 311 15 ASN H H 9.653 0.000 . 28 311 15 ASN N N 117.473 0.000 . 29 312 16 MET H H 8.341 0.000 . 30 312 16 MET HG2 H 1.814 0.000 . 31 312 16 MET HG3 H 1.814 0.000 . 32 312 16 MET HE H 1.061 0.001 . 33 312 16 MET CG C 26.173 0.000 . 34 312 16 MET CE C 10.387 0.000 . 35 312 16 MET N N 114.991 0.000 . 36 313 17 VAL H H 6.868 0.000 . 37 313 17 VAL HG1 H 0.827 0.000 . 38 313 17 VAL CG1 C 15.491 0.000 . 39 313 17 VAL N N 105.005 0.000 . 40 314 18 GLY H H 8.436 0.000 . 41 314 18 GLY N N 108.890 0.000 . 42 315 19 ALA H H 7.992 0.000 . 43 315 19 ALA N N 119.577 0.000 . 44 316 20 GLY H H 9.122 0.000 . 45 316 20 GLY N N 110.624 0.000 . 46 317 21 GLU H H 7.471 0.000 . 47 317 21 GLU N N 117.563 0.000 . 48 318 22 VAL H H 7.922 0.000 . 49 318 22 VAL HG1 H 0.864 0.000 . 50 318 22 VAL HG2 H 0.736 0.000 . 51 318 22 VAL CG1 C 16.063 0.000 . 52 318 22 VAL CG2 C 15.297 0.000 . 53 318 22 VAL N N 120.457 0.000 . 54 319 23 ASP H H 7.476 0.000 . 55 319 23 ASP N N 127.181 0.000 . 56 320 24 GLU H H 8.744 0.000 . 57 320 24 GLU N N 119.031 0.000 . 58 321 25 ASP H H 8.146 0.000 . 59 321 25 ASP N N 117.933 0.000 . 60 322 26 LEU H H 7.511 0.000 . 61 322 26 LEU HA H 4.158 0.000 . 62 322 26 LEU HB2 H 1.803 0.000 . 63 322 26 LEU HB3 H 1.749 0.000 . 64 322 26 LEU HG H 1.393 0.000 . 65 322 26 LEU HD1 H 0.858 0.001 . 66 322 26 LEU CA C 51.728 0.000 . 67 322 26 LEU CB C 34.795 0.008 . 68 322 26 LEU CG C 20.643 0.000 . 69 322 26 LEU CD1 C 16.299 0.000 . 70 322 26 LEU N N 121.942 0.000 . 71 323 27 GLU H H 8.649 0.000 . 72 323 27 GLU N N 121.010 0.000 . 73 324 28 VAL H H 7.516 0.000 . 74 324 28 VAL N N 118.291 0.000 . 75 325 29 GLU H H 8.386 0.000 . 76 325 29 GLU HA H 4.024 0.000 . 77 325 29 GLU HB2 H 2.017 0.000 . 78 325 29 GLU HB3 H 1.948 0.000 . 79 325 29 GLU HG2 H 2.443 0.000 . 80 325 29 GLU HG3 H 2.240 0.000 . 81 325 29 GLU CA C 52.697 0.000 . 82 325 29 GLU CB C 22.950 0.010 . 83 325 29 GLU CG C 29.711 0.000 . 84 325 29 GLU N N 119.063 0.000 . 85 326 30 THR H H 8.263 0.000 . 86 326 30 THR HA H 3.903 0.003 . 87 326 30 THR HG2 H 1.139 0.001 . 88 326 30 THR CA C 61.221 0.000 . 89 326 30 THR CG2 C 15.333 0.000 . 90 326 30 THR N N 116.855 0.000 . 91 327 31 LYS H H 7.865 0.000 . 92 327 31 LYS HA H 3.532 0.000 . 93 327 31 LYS HB2 H 1.945 0.000 . 94 327 31 LYS HB3 H 1.760 0.000 . 95 327 31 LYS HG2 H 1.254 0.000 . 96 327 31 LYS HG3 H 1.254 0.000 . 97 327 31 LYS HD2 H 1.562 0.000 . 98 327 31 LYS HD3 H 1.562 0.000 . 99 327 31 LYS CA C 54.571 0.000 . 100 327 31 LYS CB C 25.589 0.004 . 101 327 31 LYS CG C 18.688 0.000 . 102 327 31 LYS CD C 22.827 0.000 . 103 327 31 LYS N N 122.167 0.000 . 104 328 32 GLU H H 7.992 0.000 . 105 328 32 GLU HA H 3.951 0.000 . 106 328 32 GLU HB2 H 2.025 0.000 . 107 328 32 GLU HB3 H 1.954 0.000 . 108 328 32 GLU HG2 H 2.372 0.000 . 109 328 32 GLU HG3 H 2.195 0.000 . 110 328 32 GLU CA C 52.702 0.000 . 111 328 32 GLU CB C 22.494 0.003 . 112 328 32 GLU CG C 29.725 0.007 . 113 328 32 GLU N N 115.777 0.000 . 114 329 33 GLU H H 7.831 0.000 . 115 329 33 GLU HA H 4.047 0.000 . 116 329 33 GLU HB2 H 1.920 0.000 . 117 329 33 GLU HB3 H 1.798 0.000 . 118 329 33 GLU HG2 H 1.856 0.000 . 119 329 33 GLU HG3 H 1.826 0.029 . 120 329 33 GLU CA C 51.893 0.000 . 121 329 33 GLU CB C 22.396 0.006 . 122 329 33 GLU CG C 27.921 0.004 . 123 329 33 GLU N N 118.743 0.000 . 124 330 34 CYS H H 7.986 0.000 . 125 330 34 CYS HA H 4.466 0.000 . 126 330 34 CYS HB2 H 3.021 0.000 . 127 330 34 CYS HB3 H 2.969 0.000 . 128 330 34 CYS CA C 56.594 0.000 . 129 330 34 CYS CB C 21.037 0.014 . 130 330 34 CYS N N 113.792 0.000 . 131 331 35 GLU H H 7.790 0.000 . 132 331 35 GLU HA H 4.886 0.000 . 133 331 35 GLU HB2 H 2.071 0.000 . 134 331 35 GLU HB3 H 1.993 0.000 . 135 331 35 GLU HG2 H 2.442 0.000 . 136 331 35 GLU HG3 H 2.502 0.000 . 137 331 35 GLU CA C 51.016 0.000 . 138 331 35 GLU CB C 22.168 0.007 . 139 331 35 GLU CG C 30.480 0.014 . 140 331 35 GLU N N 121.306 0.000 . 141 332 36 LYS H H 7.286 0.000 . 142 332 36 LYS HA H 3.972 0.000 . 143 332 36 LYS HB2 H 1.483 0.003 . 144 332 36 LYS HB3 H 1.483 0.003 . 145 332 36 LYS CA C 51.574 0.000 . 146 332 36 LYS CB C 24.957 0.000 . 147 332 36 LYS N N 117.485 0.000 . 148 333 37 TYR H H 7.628 0.000 . 149 333 37 TYR HA H 4.405 0.000 . 150 333 37 TYR HB2 H 3.184 0.000 . 151 333 37 TYR HB3 H 2.825 0.000 . 152 333 37 TYR CA C 52.392 0.000 . 153 333 37 TYR CB C 31.567 0.001 . 154 333 37 TYR N N 118.854 0.000 . 155 334 38 GLY H H 7.425 0.000 . 156 334 38 GLY N N 107.099 0.000 . 157 335 39 LYS H H 7.818 0.000 . 158 335 39 LYS N N 116.242 0.000 . 159 336 40 VAL H H 8.978 0.000 . 160 336 40 VAL N N 128.411 0.000 . 161 337 41 GLY H H 9.307 0.000 . 162 337 41 GLY N N 116.003 0.000 . 163 338 42 LYS H H 7.553 0.000 . 164 338 42 LYS N N 118.697 0.000 . 165 339 43 CYS H H 8.634 0.000 . 166 339 43 CYS N N 124.116 0.000 . 167 340 44 VAL H H 9.072 0.000 . 168 340 44 VAL N N 128.061 0.000 . 169 341 45 ILE H H 8.976 0.000 . 170 341 45 ILE N N 127.188 0.000 . 171 342 46 PHE H H 9.575 0.000 . 172 342 46 PHE N N 131.224 0.000 . 173 343 47 GLU H H 8.093 0.000 . 174 343 47 GLU N N 128.115 0.000 . 175 344 48 ILE H H 8.966 0.000 . 176 344 48 ILE HD1 H 0.937 0.000 . 177 344 48 ILE CD1 C 6.491 0.000 . 178 344 48 ILE N N 126.282 0.000 . 179 346 50 GLY H H 8.689 0.000 . 180 346 50 GLY N N 111.886 0.000 . 181 347 51 ALA H H 7.011 0.000 . 182 347 51 ALA N N 122.904 0.000 . 183 349 53 ASP H H 8.717 0.000 . 184 349 53 ASP N N 121.118 0.000 . 185 350 54 ASP H H 8.468 0.000 . 186 350 54 ASP N N 113.030 0.000 . 187 351 55 GLU H H 7.619 0.000 . 188 351 55 GLU N N 115.513 0.000 . 189 352 56 ALA H H 7.023 0.000 . 190 352 56 ALA N N 119.966 0.000 . 191 353 57 VAL H H 8.047 0.000 . 192 353 57 VAL N N 113.923 0.000 . 193 354 58 ARG H H 9.352 0.000 . 194 354 58 ARG N N 130.670 0.000 . 195 355 59 ILE H H 8.025 0.000 . 196 355 59 ILE HD1 H 0.740 0.000 . 197 355 59 ILE CD1 C 7.602 0.000 . 198 355 59 ILE N N 122.309 0.000 . 199 356 60 PHE H H 9.555 0.000 . 200 356 60 PHE N N 125.183 0.000 . 201 357 61 LEU H H 9.245 0.000 . 202 357 61 LEU N N 122.348 0.000 . 203 358 62 GLU H H 8.504 0.000 . 204 358 62 GLU N N 122.496 0.000 . 205 359 63 PHE H H 9.412 0.000 . 206 359 63 PHE N N 127.082 0.000 . 207 360 64 GLU H H 8.075 0.000 . 208 360 64 GLU N N 119.068 0.000 . 209 361 65 ARG H H 8.425 0.000 . 210 361 65 ARG N N 114.612 0.000 . 211 362 66 VAL H H 8.983 0.000 . 212 362 66 VAL N N 124.687 0.000 . 213 363 67 GLU H H 9.471 0.000 . 214 363 67 GLU N N 118.757 0.000 . 215 364 68 SER H H 6.968 0.000 . 216 364 68 SER N N 114.344 0.000 . 217 365 69 ALA H H 6.577 0.000 . 218 365 69 ALA N N 123.599 0.000 . 219 366 70 ILE H H 8.155 0.000 . 220 366 70 ILE HA H 3.702 0.000 . 221 366 70 ILE CA C 59.325 0.000 . 222 366 70 ILE N N 116.513 0.000 . 223 367 71 LYS H H 6.970 0.000 . 224 367 71 LYS HA H 3.710 0.000 . 225 367 71 LYS HB2 H 1.836 0.000 . 226 367 71 LYS HB3 H 1.769 0.000 . 227 367 71 LYS CA C 52.781 0.000 . 228 367 71 LYS CB C 25.885 0.003 . 229 367 71 LYS N N 116.459 0.000 . 230 368 72 ALA H H 7.362 0.000 . 231 368 72 ALA HA H 2.464 0.000 . 232 368 72 ALA HB H 0.844 0.000 . 233 368 72 ALA CA C 47.885 0.000 . 234 368 72 ALA CB C 12.166 0.000 . 235 368 72 ALA N N 120.971 0.000 . 236 369 73 VAL H H 7.862 0.000 . 237 369 73 VAL HA H 2.910 0.000 . 238 369 73 VAL CA C 60.630 0.000 . 239 369 73 VAL N N 117.410 0.000 . 240 370 74 VAL H H 7.763 0.000 . 241 370 74 VAL HA H 3.586 0.000 . 242 370 74 VAL HB H 1.982 0.000 . 243 370 74 VAL HG1 H 1.018 0.000 . 244 370 74 VAL HG2 H 0.914 0.000 . 245 370 74 VAL CA C 58.942 0.000 . 246 370 74 VAL CB C 25.077 0.000 . 247 370 74 VAL CG1 C 16.121 0.000 . 248 370 74 VAL CG2 C 14.308 0.000 . 249 370 74 VAL N N 116.329 0.000 . 250 371 75 ASP H H 7.624 0.000 . 251 371 75 ASP HB2 H 2.754 0.000 . 252 371 75 ASP HB3 H 2.558 0.000 . 253 371 75 ASP CB C 36.374 0.004 . 254 371 75 ASP N N 117.221 0.000 . 255 372 76 LEU H H 8.170 0.000 . 256 372 76 LEU HA H 4.145 0.000 . 257 372 76 LEU HB2 H 1.519 0.000 . 258 372 76 LEU HB3 H 0.988 0.001 . 259 372 76 LEU HG H 0.695 0.001 . 260 372 76 LEU CA C 49.278 0.000 . 261 372 76 LEU CB C 36.734 0.026 . 262 372 76 LEU CG C 19.571 0.000 . 263 372 76 LEU N N 114.731 0.000 . 264 373 77 ASN H H 7.711 0.000 . 265 373 77 ASN HA H 4.173 0.000 . 266 373 77 ASN HB2 H 2.878 0.000 . 267 373 77 ASN HB3 H 2.878 0.000 . 268 373 77 ASN CA C 49.640 0.000 . 269 373 77 ASN CB C 31.651 0.000 . 270 373 77 ASN N N 114.329 0.000 . 271 374 78 GLY H H 8.988 0.000 . 272 374 78 GLY N N 116.579 0.000 . 273 375 79 ARG H H 7.595 0.000 . 274 375 79 ARG HA H 4.223 0.000 . 275 375 79 ARG HB2 H 1.794 0.000 . 276 375 79 ARG HG2 H 1.558 0.000 . 277 375 79 ARG CA C 49.050 0.000 . 278 375 79 ARG CB C 24.887 0.000 . 279 375 79 ARG CG C 21.178 0.000 . 280 375 79 ARG N N 121.147 0.000 . 281 376 80 TYR H H 8.366 0.000 . 282 376 80 TYR HA H 5.017 0.000 . 283 376 80 TYR HB2 H 2.819 0.000 . 284 376 80 TYR HB3 H 2.773 0.000 . 285 376 80 TYR CA C 51.158 0.000 . 286 376 80 TYR CB C 32.678 0.007 . 287 376 80 TYR N N 121.948 0.000 . 288 377 81 PHE H H 9.293 0.000 . 289 377 81 PHE HB2 H 2.744 0.000 . 290 377 81 PHE HB3 H 2.614 0.000 . 291 377 81 PHE CB C 34.328 0.007 . 292 377 81 PHE N N 126.078 0.000 . 293 378 82 GLY H H 8.721 0.000 . 294 378 82 GLY HA2 H 3.654 0.000 . 295 378 82 GLY HA3 H 3.582 0.000 . 296 378 82 GLY CA C 40.282 0.029 . 297 378 82 GLY N N 116.335 0.000 . 298 379 83 GLY H H 8.010 0.000 . 299 379 83 GLY N N 107.007 0.000 . 300 380 84 ARG H H 7.605 0.000 . 301 380 84 ARG N N 121.123 0.000 . 302 381 85 VAL H H 7.988 0.000 . 303 381 85 VAL N N 120.525 0.000 . 304 382 86 VAL H H 8.723 0.000 . 305 382 86 VAL HG1 H 0.763 0.000 . 306 382 86 VAL HG2 H 0.857 0.001 . 307 382 86 VAL CG1 C 15.498 0.000 . 308 382 86 VAL CG2 C 17.599 0.000 . 309 382 86 VAL N N 131.935 0.000 . 310 383 87 LYS H H 8.163 0.000 . 311 383 87 LYS N N 124.656 0.000 . 312 384 88 ALA H H 9.148 0.000 . 313 384 88 ALA N N 129.336 0.000 . 314 385 89 CYS H H 8.655 0.000 . 315 385 89 CYS N N 117.192 0.000 . 316 386 90 PHE H H 8.009 0.000 . 317 386 90 PHE N N 118.230 0.000 . 318 387 91 TYR H H 8.523 0.000 . 319 387 91 TYR N N 120.384 0.000 . 320 388 92 ASN H H 7.166 0.000 . 321 388 92 ASN N N 125.082 0.000 . 322 389 93 LEU H H 8.714 0.000 . 323 389 93 LEU N N 129.402 0.000 . 324 390 94 ASP H H 7.770 0.000 . 325 390 94 ASP HA H 4.307 0.000 . 326 390 94 ASP CA C 51.297 0.000 . 327 390 94 ASP N N 118.751 0.000 . 328 391 95 LYS H H 8.183 0.000 . 329 391 95 LYS N N 118.154 0.000 . 330 392 96 PHE H H 8.271 0.000 . 331 392 96 PHE N N 119.654 0.000 . 332 393 97 ARG H H 8.619 0.000 . 333 393 97 ARG N N 118.518 0.000 . 334 394 98 VAL H H 7.019 0.000 . 335 394 98 VAL N N 109.424 0.000 . 336 395 99 LEU H H 7.638 0.000 . 337 395 99 LEU N N 117.868 0.000 . 338 396 100 ASP H H 8.177 0.000 . 339 396 100 ASP N N 120.621 0.000 . 340 397 101 LEU H H 7.429 0.000 . 341 397 101 LEU N N 121.083 0.000 . 342 398 102 ALA H H 8.187 0.000 . 343 398 102 ALA N N 121.699 0.000 . 344 399 103 GLU H H 7.322 0.000 . 345 399 103 GLU N N 118.382 0.000 . 346 400 104 GLN H H 8.832 0.000 . 347 400 104 GLN N N 123.674 0.000 . 348 401 105 VAL H H 7.713 0.000 . 349 401 105 VAL N N 123.976 0.000 . stop_ save_