data_16799 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C backbone resonance assignments of domain 3 of the non-structural 5A (NS5A) protein from Hepatitis C Virus (JFH-1) in presence of 50%TFE ; _BMRB_accession_number 16799 _BMRB_flat_file_name bmr16799.str _Entry_type original _Submission_date 2010-03-29 _Accession_date 2010-03-29 _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 Verdegem Dries . . 2 Badillo Aurelie . . 3 Wieruszeski Jean-Michel . . 4 Landrieu Isabelle . . 5 Bartenschlager Ralf . . 6 Penin Francois . . 7 Lippens Guy . . 8 Hanoulle Xavier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 299 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-02 update BMRB 'update entry citation' 2011-05-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16798 '5A (NS5A) protein from Hepatitis C Virus (JFH-1)' 16800 '(Con1) in presence of 50%TFE' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Domain 3 of NS5A Protein from the Hepatitis C Virus Has Intrinsic {alpha}-Helical Propensity and Is a Substrate of Cyclophilin A.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21489988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Verdegem Dries . . 2 Badillo Aurelie . . 3 Wieruszeski Jean-Michel . . 4 Landrieu Isabelle . . 5 Leroy Arnaud . . 6 Bartenschlager Ralf . . 7 Penin Francois . . 8 Lippens Guy . . 9 Hanoulle Xavier . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20441 _Page_last 20454 _Year 2011 _Details . loop_ _Keyword HCV NMR NS5A stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HCV (JFH-1) NS5A-D3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NS5A-D3 $HCV_(JFH-1)_NS5A-D3 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_HCV_(JFH-1)_NS5A-D3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HCV_(JFH-1)_NS5A-D3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'involved in HCV particles production and assembly' stop_ _Details ; The first Methionine residue is a cloning artifact. The last 8 residues represent a non-native affinity tag. This is the domain 3 of the HCV (JFH-1, genotype 2a) NS5A protein. ; ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; MRTVGLSESTISEALQQLAI KTFGQPPSSGDAGSSTGAGA AESGGPTSPGEPAPSETGSA SSMPPLEGEPGDPDLESDQV ELQPPPQGGGVAPGSGSGSW STCSEEDDTTVLQHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 354 MET 2 355 ARG 3 356 THR 4 357 VAL 5 358 GLY 6 359 LEU 7 360 SER 8 361 GLU 9 362 SER 10 363 THR 11 364 ILE 12 365 SER 13 366 GLU 14 367 ALA 15 368 LEU 16 369 GLN 17 370 GLN 18 371 LEU 19 372 ALA 20 373 ILE 21 374 LYS 22 375 THR 23 376 PHE 24 377 GLY 25 378 GLN 26 379 PRO 27 380 PRO 28 381 SER 29 382 SER 30 383 GLY 31 384 ASP 32 385 ALA 33 386 GLY 34 387 SER 35 388 SER 36 389 THR 37 390 GLY 38 391 ALA 39 392 GLY 40 393 ALA 41 394 ALA 42 395 GLU 43 396 SER 44 397 GLY 45 398 GLY 46 399 PRO 47 400 THR 48 401 SER 49 402 PRO 50 403 GLY 51 404 GLU 52 405 PRO 53 406 ALA 54 407 PRO 55 408 SER 56 409 GLU 57 410 THR 58 411 GLY 59 412 SER 60 413 ALA 61 414 SER 62 415 SER 63 416 MET 64 417 PRO 65 418 PRO 66 419 LEU 67 420 GLU 68 421 GLY 69 422 GLU 70 423 PRO 71 424 GLY 72 425 ASP 73 426 PRO 74 427 ASP 75 428 LEU 76 429 GLU 77 430 SER 78 431 ASP 79 432 GLN 80 433 VAL 81 434 GLU 82 435 LEU 83 436 GLN 84 437 PRO 85 438 PRO 86 439 PRO 87 440 GLN 88 441 GLY 89 442 GLY 90 443 GLY 91 444 VAL 92 445 ALA 93 446 PRO 94 447 GLY 95 448 SER 96 449 GLY 97 450 SER 98 451 GLY 99 452 SER 100 453 TRP 101 454 SER 102 455 THR 103 456 CYS 104 457 SER 105 458 GLU 106 459 GLU 107 460 ASP 108 461 ASP 109 462 THR 110 463 THR 111 464 VAL 112 465 LEU 113 466 GLN 114 467 HIS 115 468 HIS 116 469 HIS 117 470 HIS 118 471 HIS 119 472 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 16798 NS5A-D3 100.00 119 100.00 100.00 4.56e-74 DBJ BAB32872 "polyprotein [Hepatitis C virus (isolate JFH-1)] [Hepatitis C virus JFH-1]" 92.44 3033 100.00 100.00 6.52e-61 DBJ BAD06942 "hepatitis C virus nonstructural protein [Hepatitis C virus]" 92.44 2004 100.00 100.00 7.20e-61 DBJ BAF34893 "HCV polyprotein [Hepatitis C virus full-length replicon pFGR-JFH1]" 92.44 3033 100.00 100.00 6.52e-61 GB ABX82715 "polyprotein [Recombinant Hepatitis C virus S52/JFH1]" 92.44 3035 100.00 100.00 6.59e-61 GB ABY68009 "polyprotein [synthetic construct]" 92.44 3029 100.00 100.00 6.91e-61 GB ABY68010 "polyprotein [synthetic construct]" 92.44 3029 100.00 100.00 6.39e-61 GB ABY68011 "polyprotein [synthetic construct]" 92.44 3029 100.00 100.00 6.64e-61 GB ABY68012 "polyprotein [Recombinant Hepatitis C virus H77C/JFH-1]" 92.44 3029 100.00 100.00 6.09e-61 SP Q99IB8 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 92.44 3033 100.00 100.00 6.52e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $HCV_(JFH-1)_NS5A-D3 'Hepatitis C Virus' 11103 Virus . Hepacivirus 'Hepatitis C Virus' JFH-1 'Genotype 2a' 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 $HCV_(JFH-1)_NS5A-D3 'recombinant technology' . Escherichia coli BL21(DE3)Star pT7.7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50% TFE-d3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HCV_(JFH-1)_NS5A-D3 500 uM '[U-95% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' THP 2 mM 'natural abundance' D2O 5 % '[U-99.9% 2H]' H2O 95 % 'natural abundance' TFE 50 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_In_house_product_plane_algorithm _Saveframe_category software _Name In_house_product_plane_algorithm _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Dries Verdegem & Guy Lippens' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCANNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCANNH' _Sample_label $sample_1 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' 30 . mM pH 6.35 . 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 TSP C 13 'methyl carbons' ppm 0 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.00 TSP N 15 'methyl protons' ppm 0 internal 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' '3D HNCO' '3D HNCACO' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCANNH' 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 NS5A-D3 _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 1 355 2 ARG C C 175.964 0.107 1 2 355 2 ARG CA C 56.322 0.272 1 3 355 2 ARG CB C 31.030 0.272 1 4 356 3 THR H H 8.152 0.007 1 5 356 3 THR C C 174.347 0.107 1 6 356 3 THR CA C 61.555 0.272 1 7 356 3 THR CB C 69.861 0.272 1 8 356 3 THR N N 114.489 0.098 1 9 357 4 VAL H H 7.919 0.007 1 10 357 4 VAL C C 176.222 0.107 1 11 357 4 VAL CA C 62.708 0.272 1 12 357 4 VAL CB C 32.818 0.272 1 13 357 4 VAL N N 121.005 0.098 1 14 358 5 GLY H H 8.327 0.007 1 15 358 5 GLY C C 173.972 0.107 1 16 358 5 GLY CA C 45.081 0.272 1 17 358 5 GLY N N 111.304 0.098 1 18 359 6 LEU H H 7.905 0.007 1 19 359 6 LEU C C 177.347 0.107 1 20 359 6 LEU CA C 55.811 0.272 1 21 359 6 LEU CB C 42.782 0.272 1 22 359 6 LEU N N 121.519 0.098 1 23 360 7 SER H H 8.300 0.007 1 24 360 7 SER C C 174.886 0.107 1 25 360 7 SER CA C 58.876 0.272 1 26 360 7 SER CB C 64.241 0.272 1 27 360 7 SER N N 116.305 0.098 1 28 361 8 GLU H H 9.145 0.007 1 29 361 8 GLU C C 178.426 0.107 1 30 361 8 GLU CA C 59.772 0.272 1 31 361 8 GLU CB C 29.242 0.272 1 32 361 8 GLU N N 122.491 0.098 1 33 362 9 SER H H 8.343 0.007 1 34 362 9 SER C C 175.988 0.107 1 35 362 9 SER CA C 61.048 0.272 1 36 362 9 SER CB C 62.964 0.272 1 37 362 9 SER N N 114.597 0.098 1 38 363 10 THR H H 7.897 0.007 1 39 363 10 THR C C 176.316 0.107 1 40 363 10 THR CA C 65.646 0.272 1 41 363 10 THR CB C 69.350 0.272 1 42 363 10 THR N N 117.835 0.098 1 43 364 11 ILE H H 8.014 0.007 1 44 364 11 ILE CA C 64.497 0.272 1 45 364 11 ILE CB C 37.928 0.272 1 46 364 11 ILE N N 121.629 0.098 1 47 365 12 SER H H 8.127 0.007 1 48 365 12 SER N N 114.141 0.098 1 49 366 13 GLU H H 7.973 0.007 1 50 366 13 GLU C C 178.613 0.107 1 51 366 13 GLU CA C 59.643 0.272 1 52 366 13 GLU CB C 29.497 0.272 1 53 366 13 GLU N N 121.346 0.098 1 54 367 14 ALA H H 8.076 0.007 1 55 367 14 ALA C C 180.465 0.107 1 56 367 14 ALA CA C 55.555 0.272 1 57 367 14 ALA CB C 17.490 0.272 1 58 367 14 ALA N N 122.912 0.098 1 59 368 15 LEU H H 8.545 0.007 1 60 368 15 LEU C C 179.668 0.107 1 61 368 15 LEU CA C 58.110 0.272 1 62 368 15 LEU CB C 41.633 0.272 1 63 368 15 LEU N N 118.061 0.098 1 64 369 16 GLN H H 8.109 0.007 1 65 369 16 GLN C C 178.332 0.107 1 66 369 16 GLN CA C 59.387 0.272 1 67 369 16 GLN CB C 28.858 0.272 1 68 369 16 GLN N N 118.435 0.098 1 69 370 17 GLN H H 8.095 0.007 1 70 370 17 GLN C C 178.566 0.107 1 71 370 17 GLN CA C 59.387 0.272 1 72 370 17 GLN CB C 28.220 0.272 1 73 370 17 GLN N N 116.999 0.098 1 74 371 18 LEU H H 8.254 0.007 1 75 371 18 LEU C C 179.903 0.107 1 76 371 18 LEU CA C 58.110 0.272 1 77 371 18 LEU CB C 41.760 0.272 1 78 371 18 LEU N N 120.432 0.098 1 79 372 19 ALA H H 8.491 0.007 1 80 372 19 ALA C C 179.903 0.107 1 81 372 19 ALA CA C 55.683 0.272 1 82 372 19 ALA CB C 17.490 0.272 1 83 372 19 ALA N N 124.182 0.098 1 84 373 20 ILE H H 8.139 0.007 1 85 373 20 ILE C C 179.012 0.107 1 86 373 20 ILE CA C 65.008 0.272 1 87 373 20 ILE CB C 38.183 0.272 1 88 373 20 ILE N N 118.205 0.098 1 89 374 21 LYS H H 8.177 0.007 1 90 374 21 LYS C C 178.121 0.107 1 91 374 21 LYS CA C 58.876 0.272 1 92 374 21 LYS CB C 32.563 0.272 1 93 374 21 LYS N N 118.849 0.098 1 94 375 22 THR H H 7.955 0.007 1 95 375 22 THR C C 175.308 0.107 1 96 375 22 THR CA C 64.752 0.272 1 97 375 22 THR CB C 69.733 0.272 1 98 375 22 THR N N 111.758 0.098 1 99 376 23 PHE H H 8.273 0.007 1 100 376 23 PHE C C 177.044 0.107 1 101 376 23 PHE CA C 59.132 0.272 1 102 376 23 PHE CB C 39.460 0.272 1 103 376 23 PHE N N 119.784 0.098 1 104 377 24 GLY H H 8.123 0.007 1 105 377 24 GLY C C 173.550 0.107 1 106 377 24 GLY CA C 45.336 0.272 1 107 377 24 GLY N N 108.817 0.098 1 108 378 25 GLN H H 7.823 0.007 1 109 378 25 GLN C C 173.409 0.107 1 110 378 25 GLN CA C 53.511 0.272 1 111 378 25 GLN CB C 29.242 0.272 1 112 378 25 GLN N N 118.871 0.098 1 113 380 27 PRO C C 176.668 0.107 1 114 380 27 PRO CA C 63.475 0.272 1 115 380 27 PRO CB C 31.668 0.272 1 116 381 28 SER H H 8.178 0.007 1 117 381 28 SER C C 174.723 0.107 1 118 381 28 SER CA C 58.110 0.272 1 119 381 28 SER CB C 64.241 0.272 1 120 381 28 SER N N 114.368 0.098 1 121 382 29 SER H H 8.321 0.007 1 122 382 29 SER C C 175.097 0.107 1 123 382 29 SER CA C 58.749 0.272 1 124 382 29 SER CB C 63.986 0.272 1 125 382 29 SER N N 116.934 0.098 1 126 383 30 GLY H H 8.362 0.007 1 127 383 30 GLY C C 173.854 0.107 1 128 383 30 GLY CA C 45.463 0.272 1 129 383 30 GLY N N 109.954 0.098 1 130 384 31 ASP H H 8.164 0.007 1 131 384 31 ASP C C 176.503 0.107 1 132 384 31 ASP CA C 54.278 0.272 1 133 384 31 ASP CB C 41.504 0.272 1 134 384 31 ASP N N 120.025 0.098 1 135 385 32 ALA H H 8.333 0.007 1 136 385 32 ALA C C 178.613 0.107 1 137 385 32 ALA CA C 53.511 0.272 1 138 385 32 ALA CB C 18.512 0.272 1 139 385 32 ALA N N 124.564 0.098 1 140 386 33 GLY H H 8.450 0.007 1 141 386 33 GLY C C 174.769 0.107 1 142 386 33 GLY CA C 45.592 0.272 1 143 386 33 GLY N N 106.898 0.098 1 144 387 34 SER H H 8.078 0.007 1 145 387 34 SER C C 175.097 0.107 1 146 387 34 SER CA C 58.876 0.272 1 147 387 34 SER CB C 63.844 0.272 1 148 387 34 SER N N 115.087 0.098 1 149 388 35 SER H H 8.346 0.007 1 150 388 35 SER C C 174.933 0.107 1 151 388 35 SER CA C 58.876 0.272 1 152 388 35 SER CB C 63.730 0.272 1 153 388 35 SER N N 117.139 0.098 1 154 389 36 THR H H 8.085 0.007 1 155 389 36 THR C C 175.331 0.107 1 156 389 36 THR CA C 62.453 0.272 1 157 389 36 THR CB C 69.861 0.272 1 158 389 36 THR N N 114.065 0.098 1 159 390 37 GLY H H 8.298 0.007 1 160 390 37 GLY C C 174.089 0.107 1 161 390 37 GLY CA C 45.336 0.272 1 162 390 37 GLY N N 110.293 0.098 1 163 391 38 ALA H H 8.128 0.007 1 164 391 38 ALA C C 178.285 0.107 1 165 391 38 ALA CA C 53.000 0.272 1 166 391 38 ALA CB C 18.767 0.272 1 167 391 38 ALA N N 123.469 0.098 1 168 392 39 GLY H H 8.374 0.007 1 169 392 39 GLY C C 174.347 0.107 1 170 392 39 GLY CA C 45.336 0.272 1 171 392 39 GLY N N 107.428 0.098 1 172 393 40 ALA H H 8.034 0.007 1 173 393 40 ALA C C 178.052 0.107 1 174 393 40 ALA CA C 53.000 0.272 1 175 393 40 ALA CB C 18.895 0.272 1 176 393 40 ALA N N 123.453 0.098 1 177 394 41 ALA H H 8.197 0.007 1 178 394 41 ALA C C 178.262 0.107 1 179 394 41 ALA CA C 53.256 0.272 1 180 394 41 ALA CB C 18.767 0.272 1 181 394 41 ALA N N 121.883 0.098 1 182 395 42 GLU H H 8.342 0.007 1 183 395 42 GLU C C 176.739 0.107 1 184 395 42 GLU CA C 57.088 0.272 1 185 395 42 GLU CB C 30.008 0.272 1 186 395 42 GLU N N 118.552 0.098 1 187 396 43 SER H H 8.137 0.007 1 188 396 43 SER C C 174.933 0.107 1 189 396 43 SER CA C 58.621 0.272 1 190 396 43 SER CB C 64.114 0.272 1 191 396 43 SER N N 115.144 0.098 1 192 397 44 GLY H H 8.305 0.007 1 193 397 44 GLY C C 174.229 0.107 1 194 397 44 GLY CA C 45.336 0.272 1 195 397 44 GLY N N 109.961 0.098 1 196 398 45 GLY H H 8.091 0.007 1 197 398 45 GLY C C 171.933 0.107 1 198 398 45 GLY CA C 44.314 0.272 1 199 398 45 GLY N N 107.991 0.098 1 200 399 46 PRO C C 177.043 0.107 1 201 399 46 PRO CA C 63.475 0.272 1 202 399 46 PRO CB C 31.923 0.272 1 203 400 47 THR H H 8.074 0.007 1 204 400 47 THR C C 174.136 0.107 1 205 400 47 THR CA C 61.559 0.272 1 206 400 47 THR CB C 70.117 0.272 1 207 400 47 THR N N 112.218 0.098 1 208 401 48 SER H H 8.164 0.007 1 209 401 48 SER CA C 56.322 0.272 1 210 401 48 SER CB C 63.730 0.272 1 211 401 48 SER N N 118.015 0.098 1 212 402 49 PRO C C 177.066 0.107 1 213 402 49 PRO CA C 63.730 0.272 1 214 402 49 PRO CB C 31.796 0.272 1 215 403 50 GLY H H 8.223 0.007 1 216 403 50 GLY C C 173.432 0.107 1 217 403 50 GLY CA C 44.825 0.272 1 218 403 50 GLY N N 108.008 0.098 1 219 404 51 GLU H H 7.973 0.007 1 220 404 51 GLU C C 174.512 0.107 1 221 404 51 GLU CA C 54.278 0.272 1 222 404 51 GLU CB C 30.008 0.272 1 223 404 51 GLU N N 120.760 0.098 1 224 405 52 PRO C C 175.894 0.107 1 225 405 52 PRO CA C 63.219 0.272 1 226 405 52 PRO CB C 31.796 0.272 1 227 406 53 ALA H H 8.188 0.007 1 228 406 53 ALA C C 175.872 0.107 1 229 406 53 ALA CA C 50.190 0.272 1 230 406 53 ALA CB C 18.257 0.272 1 231 406 53 ALA N N 124.139 0.098 1 232 407 54 PRO C C 177.019 0.107 1 233 407 54 PRO CA C 63.730 0.272 1 234 407 54 PRO CB C 31.718 0.272 1 235 408 55 SER H H 8.126 0.007 1 236 408 55 SER C C 175.003 0.107 1 237 408 55 SER CA C 58.621 0.272 1 238 408 55 SER CB C 63.986 0.272 1 239 408 55 SER N N 113.884 0.098 1 240 409 56 GLU H H 8.573 0.007 1 241 409 56 GLU C C 176.996 0.107 1 242 409 56 GLU CA C 57.088 0.272 1 243 409 56 GLU CB C 30.008 0.272 1 244 409 56 GLU N N 122.468 0.098 1 245 410 57 THR H H 8.082 0.007 1 246 410 57 THR C C 175.566 0.107 1 247 410 57 THR CA C 62.453 0.272 1 248 410 57 THR CB C 69.861 0.272 1 249 410 57 THR N N 112.503 0.098 1 250 411 58 GLY H H 8.349 0.007 1 251 411 58 GLY C C 174.418 0.107 1 252 411 58 GLY CA C 45.592 0.272 1 253 411 58 GLY N N 110.478 0.098 1 254 412 59 SER H H 8.137 0.007 1 255 412 59 SER C C 174.722 0.107 1 256 412 59 SER CA C 58.493 0.272 1 257 412 59 SER CB C 63.986 0.272 1 258 412 59 SER N N 115.123 0.098 1 259 413 60 ALA H H 8.327 0.007 1 260 413 60 ALA C C 177.910 0.107 1 261 413 60 ALA CA C 53.256 0.272 1 262 413 60 ALA CB C 18.767 0.272 1 263 413 60 ALA N N 125.419 0.098 1 264 414 61 SER H H 8.114 0.007 1 265 414 61 SER C C 174.442 0.107 1 266 414 61 SER CA C 58.621 0.272 1 267 414 61 SER CB C 63.986 0.272 1 268 414 61 SER N N 113.085 0.098 1 269 415 62 SER H H 8.080 0.007 1 270 415 62 SER C C 173.690 0.107 1 271 415 62 SER CA C 58.365 0.272 1 272 415 62 SER CB C 64.113 0.272 1 273 415 62 SER N N 116.712 0.098 1 274 416 63 MET H H 8.033 0.007 1 275 416 63 MET CA C 53.256 0.272 1 276 416 63 MET CB C 32.691 0.272 1 277 416 63 MET N N 121.775 0.098 1 278 418 65 PRO C C 176.574 0.107 1 279 418 65 PRO CA C 63.091 0.272 1 280 418 65 PRO CB C 31.030 0.272 1 281 419 66 LEU H H 7.987 0.007 1 282 419 66 LEU C C 177.254 0.107 1 283 419 66 LEU CA C 55.300 0.272 1 284 419 66 LEU CB C 42.782 0.272 1 285 419 66 LEU N N 121.460 0.098 1 286 420 67 GLU H H 8.273 0.007 1 287 420 67 GLU C C 176.457 0.107 1 288 420 67 GLU CA C 56.577 0.272 1 289 420 67 GLU CB C 30.519 0.272 1 290 420 67 GLU N N 120.072 0.098 1 291 421 68 GLY H H 8.171 0.007 1 292 421 68 GLY C C 173.198 0.107 1 293 421 68 GLY CA C 44.825 0.272 1 294 421 68 GLY N N 108.767 0.098 1 295 422 69 GLU H H 8.215 0.007 1 296 422 69 GLU C C 174.793 0.107 1 297 422 69 GLU CA C 54.151 0.272 1 298 422 69 GLU CB C 30.008 0.272 1 299 422 69 GLU N N 120.709 0.098 1 300 423 70 PRO C C 177.137 0.107 1 301 423 70 PRO CA C 63.730 0.272 1 302 423 70 PRO CB C 31.796 0.272 1 303 424 71 GLY H H 8.261 0.007 1 304 424 71 GLY C C 173.269 0.107 1 305 424 71 GLY CA C 44.825 0.272 1 306 424 71 GLY N N 108.259 0.098 1 307 425 72 ASP H H 8.098 0.007 1 308 425 72 ASP C C 174.957 0.107 1 309 425 72 ASP CA C 52.362 0.272 1 310 425 72 ASP CB C 41.249 0.272 1 311 425 72 ASP N N 120.920 0.098 1 312 426 73 PRO C C 176.879 0.107 1 313 426 73 PRO CA C 63.730 0.272 1 314 426 73 PRO CB C 31.924 0.272 1 315 427 74 ASP H H 8.435 0.007 1 316 427 74 ASP C C 176.505 0.107 1 317 427 74 ASP CA C 54.533 0.272 1 318 427 74 ASP CB C 40.865 0.272 1 319 427 74 ASP N N 119.674 0.098 1 320 428 75 LEU H H 7.974 0.007 1 321 428 75 LEU C C 177.746 0.107 1 322 428 75 LEU CA C 55.811 0.272 1 323 428 75 LEU CB C 42.526 0.272 1 324 428 75 LEU N N 121.770 0.098 1 325 429 76 GLU H H 8.244 0.007 1 326 429 76 GLU C C 176.879 0.107 1 327 429 76 GLU CA C 56.832 0.272 1 328 429 76 GLU CB C 30.135 0.272 1 329 429 76 GLU N N 119.729 0.098 1 330 430 77 SER H H 8.125 0.007 1 331 430 77 SER C C 174.650 0.107 1 332 430 77 SER CA C 59.003 0.272 1 333 430 77 SER CB C 63.986 0.272 1 334 430 77 SER N N 115.502 0.098 1 335 431 78 ASP H H 8.341 0.007 1 336 431 78 ASP C C 176.269 0.107 1 337 431 78 ASP CA C 54.789 0.272 1 338 431 78 ASP CB C 40.993 0.272 1 339 431 78 ASP N N 121.849 0.098 1 340 432 79 GLN H H 8.192 0.007 1 341 432 79 GLN C C 176.081 0.107 1 342 432 79 GLN CA C 56.066 0.272 1 343 432 79 GLN CB C 29.369 0.272 1 344 432 79 GLN N N 119.116 0.098 1 345 433 80 VAL H H 7.950 0.007 1 346 433 80 VAL C C 175.941 0.107 1 347 433 80 VAL CA C 62.964 0.272 1 348 433 80 VAL CB C 32.818 0.272 1 349 433 80 VAL N N 120.284 0.098 1 350 434 81 GLU H H 8.369 0.007 1 351 434 81 GLU C C 175.941 0.107 1 352 434 81 GLU CA C 56.577 0.272 1 353 434 81 GLU CB C 30.264 0.272 1 354 434 81 GLU N N 123.294 0.098 1 355 435 82 LEU H H 7.973 0.007 1 356 435 82 LEU C C 176.457 0.107 1 357 435 82 LEU CA C 55.044 0.272 1 358 435 82 LEU CB C 42.526 0.272 1 359 435 82 LEU N N 122.473 0.098 1 360 436 83 GLN H H 7.959 0.007 1 361 436 83 GLN C C 173.175 0.107 1 362 436 83 GLN CA C 53.256 0.272 1 363 436 83 GLN CB C 29.242 0.272 1 364 436 83 GLN N N 120.710 0.098 1 365 439 86 PRO C C 177.089 0.107 1 366 439 86 PRO CA C 63.475 0.272 1 367 439 86 PRO CB C 31.541 0.272 1 368 440 87 GLN H H 8.371 0.007 1 369 440 87 GLN C C 176.503 0.107 1 370 440 87 GLN CA C 56.066 0.272 1 371 440 87 GLN CB C 29.497 0.272 1 372 440 87 GLN N N 118.948 0.098 1 373 441 88 GLY H H 8.315 0.007 1 374 441 88 GLY C C 174.464 0.107 1 375 441 88 GLY CA C 45.336 0.272 1 376 441 88 GLY N N 108.837 0.098 1 377 442 89 GLY H H 8.178 0.007 1 378 442 89 GLY C C 174.394 0.107 1 379 442 89 GLY CA C 45.213 0.272 1 380 442 89 GLY N N 107.472 0.098 1 381 443 90 GLY H H 8.148 0.007 1 382 443 90 GLY C C 173.598 0.107 1 383 443 90 GLY CA C 45.081 0.272 1 384 443 90 GLY N N 107.653 0.098 1 385 444 91 VAL H H 7.719 0.007 1 386 444 91 VAL C C 175.191 0.107 1 387 444 91 VAL CA C 61.942 0.272 1 388 444 91 VAL CB C 33.074 0.272 1 389 444 91 VAL N N 117.572 0.098 1 390 445 92 ALA H H 8.124 0.007 1 391 445 92 ALA C C 175.496 0.107 1 392 445 92 ALA CA C 50.190 0.272 1 393 445 92 ALA CB C 18.001 0.272 1 394 445 92 ALA N N 127.034 0.098 1 395 446 93 PRO C C 177.301 0.107 1 396 446 93 PRO CA C 63.730 0.272 1 397 446 93 PRO CB C 31.541 0.272 1 398 447 94 GLY H H 8.340 0.007 1 399 447 94 GLY C C 174.630 0.107 1 400 447 94 GLY CA C 45.336 0.272 1 401 447 94 GLY N N 108.740 0.098 1 402 448 95 SER H H 8.136 0.007 1 403 448 95 SER C C 175.191 0.107 1 404 448 95 SER CA C 59.132 0.272 1 405 448 95 SER CB C 63.986 0.272 1 406 448 95 SER N N 115.075 0.098 1 407 449 96 GLY H H 8.477 0.007 1 408 449 96 GLY C C 174.370 0.107 1 409 449 96 GLY CA C 45.336 0.272 1 410 449 96 GLY N N 110.280 0.098 1 411 450 97 SER H H 8.177 0.007 1 412 450 97 SER C C 175.097 0.107 1 413 450 97 SER CA C 58.621 0.272 1 414 450 97 SER CB C 63.986 0.272 1 415 450 97 SER N N 115.143 0.098 1 416 451 98 GLY H H 8.340 0.007 1 417 451 98 GLY C C 174.277 0.107 1 418 451 98 GLY CA C 45.464 0.272 1 419 451 98 GLY N N 110.219 0.098 1 420 452 99 SER H H 8.068 0.007 1 421 452 99 SER C C 174.417 0.107 1 422 452 99 SER CA C 58.621 0.272 1 423 452 99 SER CB C 63.859 0.272 1 424 452 99 SER N N 115.089 0.098 1 425 453 100 TRP H H 7.976 0.007 1 426 453 100 TRP C C 176.269 0.107 1 427 453 100 TRP CA C 57.599 0.272 1 428 453 100 TRP CB C 29.242 0.272 1 429 453 100 TRP N N 122.028 0.098 1 430 454 101 SER H H 7.946 0.007 1 431 454 101 SER C C 174.676 0.107 1 432 454 101 SER CA C 58.621 0.272 1 433 454 101 SER CB C 63.986 0.272 1 434 454 101 SER N N 115.778 0.098 1 435 455 102 THR H H 8.055 0.007 1 436 455 102 THR C C 174.581 0.107 1 437 455 102 THR CA C 62.197 0.272 1 438 455 102 THR CB C 69.861 0.272 1 439 455 102 THR N N 114.257 0.098 1 440 456 103 CYS H H 8.259 0.007 1 441 456 103 CYS C C 174.440 0.107 1 442 456 103 CYS CA C 58.621 0.272 1 443 456 103 CYS CB C 27.964 0.272 1 444 456 103 CYS N N 119.984 0.098 1 445 457 104 SER H H 8.423 0.007 1 446 457 104 SER C C 174.652 0.107 1 447 457 104 SER CA C 58.621 0.272 1 448 457 104 SER CB C 64.113 0.272 1 449 457 104 SER N N 117.727 0.098 1 450 458 105 GLU H H 8.600 0.007 1 451 458 105 GLU C C 176.761 0.107 1 452 458 105 GLU CA C 57.343 0.272 1 453 458 105 GLU CB C 30.008 0.272 1 454 458 105 GLU N N 122.479 0.098 1 455 459 106 GLU H H 8.355 0.007 1 456 459 106 GLU C C 176.339 0.107 1 457 459 106 GLU CA C 56.960 0.272 1 458 459 106 GLU CB C 30.264 0.272 1 459 459 106 GLU N N 120.200 0.098 1 460 460 107 ASP H H 8.246 0.007 1 461 460 107 ASP C C 176.316 0.107 1 462 460 107 ASP CA C 54.533 0.272 1 463 460 107 ASP CB C 41.504 0.272 1 464 460 107 ASP N N 120.955 0.098 1 465 461 108 ASP H H 8.416 0.007 1 466 461 108 ASP C C 177.466 0.107 1 467 461 108 ASP CA C 55.555 0.272 1 468 461 108 ASP CB C 40.738 0.272 1 469 461 108 ASP N N 121.049 0.098 1 470 462 109 THR H H 8.374 0.007 1 471 462 109 THR C C 176.128 0.107 1 472 462 109 THR CA C 64.241 0.272 1 473 462 109 THR CB C 69.350 0.272 1 474 462 109 THR N N 113.364 0.098 1 475 463 110 THR H H 8.192 0.007 1 476 463 110 THR CA C 65.518 0.272 1 477 463 110 THR CB C 69.095 0.272 1 478 463 110 THR N N 117.535 0.098 1 479 464 111 VAL H H 7.892 0.007 1 480 464 111 VAL C C 177.629 0.107 1 481 464 111 VAL CA C 65.518 0.272 1 482 464 111 VAL CB C 31.796 0.272 1 483 464 111 VAL N N 120.704 0.098 1 484 465 112 LEU H H 7.878 0.007 1 485 465 112 LEU C C 178.871 0.107 1 486 465 112 LEU CA C 57.343 0.272 1 487 465 112 LEU CB C 41.760 0.272 1 488 465 112 LEU N N 120.517 0.098 1 489 466 113 GLN H H 8.132 0.007 1 490 466 113 GLN C C 177.418 0.107 1 491 466 113 GLN CA C 58.110 0.272 1 492 466 113 GLN CB C 28.731 0.272 1 493 466 113 GLN N N 117.294 0.098 1 stop_ save_