data_16800 ####################### # 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 (Con1) in presence of 50%TFE ; _BMRB_accession_number 16800 _BMRB_flat_file_name bmr16800.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" 82 "13C chemical shifts" 252 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-01 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)' 16799 '(JFH-1) 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 (Con1) NS5A-D3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NS5A-D3 $HCV_(Con1)_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_(Con1)_NS5A-D3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HCV_(Con1)_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 (Con1, genotype 1b) NS5A protein. ; ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MRTVVLSESTVSSALAELAT KTFGSSESSAVDSGTATASP DQPSDDGDAGSDVESYSSMP PLEGEPGDPDLSDGSWSTVS EEASEDVVLQHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 358 MET 2 359 ARG 3 360 THR 4 361 VAL 5 362 VAL 6 363 LEU 7 364 SER 8 365 GLU 9 366 SER 10 367 THR 11 368 VAL 12 369 SER 13 370 SER 14 371 ALA 15 372 LEU 16 373 ALA 17 374 GLU 18 375 LEU 19 376 ALA 20 377 THR 21 378 LYS 22 379 THR 23 380 PHE 24 381 GLY 25 382 SER 26 383 SER 27 384 GLU 28 385 SER 29 386 SER 30 387 ALA 31 388 VAL 32 389 ASP 33 390 SER 34 391 GLY 35 392 THR 36 393 ALA 37 394 THR 38 395 ALA 39 396 SER 40 397 PRO 41 398 ASP 42 399 GLN 43 400 PRO 44 401 SER 45 402 ASP 46 403 ASP 47 404 GLY 48 405 ASP 49 406 ALA 50 407 GLY 51 408 SER 52 409 ASP 53 410 VAL 54 411 GLU 55 412 SER 56 413 TYR 57 414 SER 58 415 SER 59 416 MET 60 417 PRO 61 418 PRO 62 419 LEU 63 420 GLU 64 421 GLY 65 422 GLU 66 423 PRO 67 424 GLY 68 425 ASP 69 426 PRO 70 427 ASP 71 428 LEU 72 429 SER 73 430 ASP 74 431 GLY 75 432 SER 76 433 TRP 77 434 SER 78 435 THR 79 436 VAL 80 437 SER 81 438 GLU 82 439 GLU 83 440 ALA 84 441 SER 85 442 GLU 86 443 ASP 87 444 VAL 88 445 VAL 89 446 LEU 90 447 GLN 91 448 HIS 92 449 HIS 93 450 HIS 94 451 HIS 95 452 HIS 96 453 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 16166 HCV_(Con1)_NS5A-D3 100.00 96 100.00 100.00 7.98e-58 DBJ BAD73972 "polyprotein, partial [Hepatitis C virus subtype 1b]" 90.63 3010 97.70 98.85 9.12e-44 DBJ BAD73974 "polyprotein, partial [Hepatitis C virus subtype 1b]" 90.63 3010 97.70 98.85 8.44e-44 DBJ BAD73975 "polyprotein, partial [Hepatitis C virus subtype 1b]" 90.63 3010 97.70 98.85 8.52e-44 DBJ BAD73984 "polyprotein, partial [Hepatitis C virus subtype 1b]" 90.63 3010 98.85 100.00 2.30e-44 DBJ BAD73985 "polyprotein, partial [Hepatitis C virus subtype 1b]" 90.63 3010 97.70 98.85 8.45e-43 EMBL CAB46677 "polyprotein [Hepatitis C virus subtype 1b]" 90.63 3010 100.00 100.00 1.28e-44 EMBL CAB46911 "non-structural polyprotein [Hepatitis C virus]" 90.63 2201 100.00 100.00 1.01e-44 EMBL CAB46913 "non-structural polyprotein [Hepatitis C virus]" 90.63 1985 100.00 100.00 9.69e-45 EMBL CAB46915 "non-structural polyprotein [Hepatitis C virus]" 90.63 2201 100.00 100.00 1.01e-44 EMBL CAB46917 "non-structural polyprotein [Hepatitis C virus]" 90.63 1985 100.00 100.00 9.69e-45 GB AAL55821 "polyprotein, partial [Hepatitis C virus]" 90.63 3010 97.70 98.85 9.57e-44 GB AAY23099 "nonstructural protein 5A, partial [Hepatitis C virus]" 91.67 406 98.86 98.86 1.50e-46 GB AAY23100 "nonstructural protein 5A, partial [Hepatitis C virus]" 91.67 406 98.86 98.86 2.46e-46 GB AAY23101 "nonstructural protein 5A, partial [Hepatitis C virus]" 91.67 406 97.73 98.86 9.55e-46 GB AAY23102 "nonstructural protein 5A, partial [Hepatitis C virus]" 91.67 406 98.86 98.86 2.06e-46 SP Q9WMX2 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 90.63 3010 100.00 100.00 1.28e-44 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_(Con1)_NS5A-D3 'Hepatitis C Virus' 11103 Virus . Hepacivirus 'Hepatitis C Virus' Con1 'Genotype 1b' 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_(Con1)_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_(Con1)_NS5A-D3 360 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 1 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 6.4 . 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 1 359 2 ARG C C 176.245 0.107 1 2 359 2 ARG CA C 57.226 0.272 1 3 359 2 ARG CB C 30.785 0.272 1 4 360 3 THR H H 8.129 0.007 1 5 360 3 THR C C 174.816 0.107 1 6 360 3 THR CA C 62.718 0.272 1 7 360 3 THR CB C 69.616 0.272 1 8 360 3 THR N N 113.361 0.098 1 9 361 4 VAL H H 7.795 0.007 1 10 361 4 VAL C C 176.035 0.107 1 11 361 4 VAL CA C 63.740 0.272 1 12 361 4 VAL CB C 32.700 0.272 1 13 361 4 VAL N N 121.736 0.098 1 14 362 5 VAL H H 7.836 0.007 1 15 362 5 VAL C C 176.785 0.107 1 16 362 5 VAL CA C 63.485 0.272 1 17 362 5 VAL CB C 32.573 0.272 1 18 362 5 VAL N N 121.523 0.098 1 19 363 6 LEU H H 8.079 0.007 1 20 363 6 LEU C C 177.394 0.107 1 21 363 6 LEU CA C 55.948 0.272 1 22 363 6 LEU CB C 42.281 0.272 1 23 363 6 LEU N N 123.462 0.098 1 24 364 7 SER H H 8.054 0.007 1 25 364 7 SER C C 174.979 0.107 1 26 364 7 SER CA C 59.142 0.272 1 27 364 7 SER CB C 64.251 0.272 1 28 364 7 SER N N 115.980 0.098 1 29 365 8 GLU H H 8.926 0.007 1 30 365 8 GLU C C 178.660 0.107 1 31 365 8 GLU CA C 59.397 0.272 1 32 365 8 GLU CB C 29.252 0.272 1 33 365 8 GLU N N 122.568 0.098 1 34 366 9 SER H H 8.394 0.007 1 35 366 9 SER CA C 60.930 0.272 1 36 366 9 SER CB C 62.974 0.272 1 37 366 9 SER N N 114.538 0.098 1 38 367 10 THR H H 7.986 0.007 1 39 367 10 THR C C 176.082 0.107 1 40 367 10 THR CA C 65.784 0.272 1 41 367 10 THR CB C 69.105 0.272 1 42 367 10 THR N N 118.358 0.098 1 43 368 11 VAL H H 8.081 0.007 1 44 368 11 VAL C C 177.394 0.107 1 45 368 11 VAL CA C 66.550 0.272 1 46 368 11 VAL CB C 31.806 0.272 1 47 368 11 VAL N N 121.687 0.098 1 48 369 12 SER H H 8.268 0.007 1 49 369 12 SER CA C 61.952 0.272 1 50 369 12 SER CB C 62.718 0.272 1 51 369 12 SER N N 113.918 0.098 1 52 370 13 SER H H 7.959 0.007 1 53 370 13 SER CA C 61.952 0.272 1 54 370 13 SER CB C 62.974 0.272 1 55 370 13 SER N N 117.153 0.098 1 56 371 14 ALA H H 8.069 0.007 1 57 371 14 ALA C C 180.208 0.107 1 58 371 14 ALA CA C 55.310 0.272 1 59 371 14 ALA CB C 17.627 0.272 1 60 371 14 ALA N N 126.201 0.098 1 61 372 15 LEU H H 8.408 0.007 1 62 372 15 LEU C C 179.082 0.107 1 63 372 15 LEU CA C 57.864 0.272 1 64 372 15 LEU CB C 41.514 0.272 1 65 372 15 LEU N N 118.408 0.098 1 66 373 16 ALA H H 8.054 0.007 1 67 373 16 ALA C C 180.840 0.107 1 68 373 16 ALA CA C 55.310 0.272 1 69 373 16 ALA CB C 17.628 0.272 1 70 373 16 ALA N N 120.905 0.098 1 71 374 17 GLU H H 8.079 0.007 1 72 374 17 GLU C C 178.660 0.107 1 73 374 17 GLU CA C 59.653 0.272 1 74 374 17 GLU CB C 29.252 0.272 1 75 374 17 GLU N N 119.859 0.098 1 76 375 18 LEU H H 8.244 0.007 1 77 375 18 LEU C C 180.301 0.107 1 78 375 18 LEU CA C 58.248 0.272 1 79 375 18 LEU CB C 41.897 0.272 1 80 375 18 LEU N N 120.731 0.098 1 81 376 19 ALA H H 8.871 0.007 1 82 376 19 ALA C C 179.926 0.107 1 83 376 19 ALA CA C 55.565 0.272 1 84 376 19 ALA CB C 17.627 0.272 1 85 376 19 ALA N N 123.055 0.098 1 86 377 20 THR H H 8.095 0.007 1 87 377 20 THR C C 176.926 0.107 1 88 377 20 THR CA C 66.039 0.272 1 89 377 20 THR CB C 69.360 0.272 1 90 377 20 THR N N 111.618 0.098 1 91 378 21 LYS H H 8.149 0.007 1 92 378 21 LYS C C 178.121 0.107 1 93 378 21 LYS CA C 58.502 0.272 1 94 378 21 LYS CB C 32.573 0.272 1 95 378 21 LYS N N 120.540 0.098 1 96 379 22 THR H H 7.972 0.007 1 97 379 22 THR C C 175.566 0.107 1 98 379 22 THR CA C 64.762 0.272 1 99 379 22 THR CB C 69.616 0.272 1 100 379 22 THR N N 112.900 0.098 1 101 380 23 PHE H H 8.272 0.007 1 102 380 23 PHE C C 177.230 0.107 1 103 380 23 PHE CA C 59.397 0.272 1 104 380 23 PHE CB C 39.087 0.272 1 105 380 23 PHE N N 120.835 0.098 1 106 381 24 GLY H H 8.199 0.007 1 107 381 24 GLY C C 174.534 0.107 1 108 381 24 GLY CA C 45.857 0.272 1 109 381 24 GLY N N 108.587 0.098 1 110 382 25 SER H H 8.013 0.007 1 111 382 25 SER C C 175.050 0.107 1 112 382 25 SER CA C 58.631 0.272 1 113 382 25 SER CB C 63.996 0.272 1 114 382 25 SER N N 114.665 0.098 1 115 383 26 SER H H 8.340 0.007 1 116 383 26 SER C C 175.050 0.107 1 117 383 26 SER CA C 59.397 0.272 1 118 383 26 SER CB C 63.740 0.272 1 119 383 26 SER N N 117.553 0.098 1 120 384 27 GLU H H 8.567 0.007 1 121 384 27 GLU C C 176.995 0.107 1 122 384 27 GLU CA C 57.609 0.272 1 123 384 27 GLU CB C 29.763 0.272 1 124 384 27 GLU N N 122.316 0.098 1 125 385 28 SER H H 8.223 0.007 1 126 385 28 SER C C 174.886 0.107 1 127 385 28 SER CA C 59.142 0.272 1 128 385 28 SER CB C 63.740 0.272 1 129 385 28 SER N N 115.215 0.098 1 130 386 29 SER H H 8.217 0.007 1 131 386 29 SER C C 174.605 0.107 1 132 386 29 SER CA C 59.014 0.272 1 133 386 29 SER CB C 63.996 0.272 1 134 386 29 SER N N 117.138 0.098 1 135 387 30 ALA H H 8.175 0.007 1 136 387 30 ALA C C 178.098 0.107 1 137 387 30 ALA CA C 53.266 0.272 1 138 387 30 ALA CB C 18.905 0.272 1 139 387 30 ALA N N 125.077 0.098 1 140 388 31 VAL H H 7.836 0.007 1 141 388 31 VAL C C 176.222 0.107 1 142 388 31 VAL CA C 62.974 0.272 1 143 388 31 VAL CB C 32.700 0.272 1 144 388 31 VAL N N 116.913 0.098 1 145 389 32 ASP H H 8.213 0.007 1 146 389 32 ASP C C 176.620 0.107 1 147 389 32 ASP CA C 54.543 0.272 1 148 389 32 ASP CB C 41.259 0.272 1 149 389 32 ASP N N 122.355 0.098 1 150 390 33 SER H H 8.284 0.007 1 151 390 33 SER C C 175.566 0.107 1 152 390 33 SER CA C 59.397 0.272 1 153 390 33 SER CB C 63.740 0.272 1 154 390 33 SER N N 116.302 0.098 1 155 391 34 GLY H H 8.517 0.007 1 156 391 34 GLY C C 174.745 0.107 1 157 391 34 GLY CA C 45.857 0.272 1 158 391 34 GLY N N 110.362 0.098 1 159 392 35 THR H H 7.959 0.007 1 160 392 35 THR C C 174.769 0.107 1 161 392 35 THR CA C 62.463 0.272 1 162 392 35 THR CB C 69.871 0.272 1 163 392 35 THR N N 113.045 0.098 1 164 393 36 ALA H H 8.196 0.007 1 165 393 36 ALA C C 177.769 0.107 1 166 393 36 ALA CA C 53.010 0.272 1 167 393 36 ALA CB C 19.033 0.272 1 168 393 36 ALA N N 125.333 0.098 1 169 394 37 THR H H 7.916 0.007 1 170 394 37 THR C C 173.995 0.107 1 171 394 37 THR CA C 61.568 0.272 1 172 394 37 THR CB C 70.127 0.272 1 173 394 37 THR N N 111.187 0.098 1 174 395 38 ALA H H 8.026 0.007 1 175 395 38 ALA C C 176.972 0.107 1 176 395 38 ALA CA C 52.371 0.272 1 177 395 38 ALA CB C 19.288 0.272 1 178 395 38 ALA N N 125.541 0.098 1 179 396 39 SER H H 8.163 0.007 1 180 396 39 SER C C 175.519 0.107 1 181 396 39 SER CA C 56.076 0.272 1 182 396 39 SER CB C 63.868 0.272 1 183 396 39 SER N N 115.272 0.098 1 184 397 40 PRO C C 176.339 0.107 1 185 397 40 PRO CA C 63.740 0.272 1 186 397 40 PRO CB C 31.806 0.272 1 187 398 41 ASP H H 8.270 0.007 1 188 398 41 ASP C C 175.519 0.107 1 189 398 41 ASP CA C 54.160 0.272 1 190 398 41 ASP CB C 41.003 0.272 1 191 398 41 ASP N N 118.643 0.098 1 192 399 42 GLN H H 8.014 0.007 1 193 399 42 GLN C C 173.878 0.107 1 194 399 42 GLN CA C 53.521 0.272 1 195 399 42 GLN CB C 29.507 0.272 1 196 399 42 GLN N N 120.299 0.098 1 197 400 43 PRO C C 176.644 0.107 1 198 400 43 PRO CA C 63.485 0.272 1 199 400 43 PRO CB C 32.062 0.272 1 200 401 44 SER H H 8.311 0.007 1 201 401 44 SER C C 174.229 0.107 1 202 401 44 SER CA C 58.120 0.272 1 203 401 44 SER CB C 64.251 0.272 1 204 401 44 SER N N 115.199 0.098 1 205 402 45 ASP H H 8.408 0.007 1 206 402 45 ASP C C 175.988 0.107 1 207 402 45 ASP CA C 54.288 0.272 1 208 402 45 ASP CB C 41.514 0.272 1 209 402 45 ASP N N 122.333 0.098 1 210 403 46 ASP H H 8.350 0.007 1 211 403 46 ASP C C 177.043 0.107 1 212 403 46 ASP CA C 54.543 0.272 1 213 403 46 ASP CB C 41.131 0.272 1 214 403 46 ASP N N 120.702 0.098 1 215 404 47 GLY H H 8.448 0.007 1 216 404 47 GLY C C 174.159 0.107 1 217 404 47 GLY CA C 45.602 0.272 1 218 404 47 GLY N N 108.890 0.098 1 219 405 48 ASP H H 8.258 0.007 1 220 405 48 ASP C C 176.363 0.107 1 221 405 48 ASP CA C 54.288 0.272 1 222 405 48 ASP CB C 41.514 0.272 1 223 405 48 ASP N N 120.268 0.098 1 224 406 49 ALA H H 8.299 0.007 1 225 406 49 ALA C C 178.496 0.107 1 226 406 49 ALA CA C 53.266 0.272 1 227 406 49 ALA CB C 18.777 0.272 1 228 406 49 ALA N N 124.697 0.098 1 229 407 50 GLY H H 8.462 0.007 1 230 407 50 GLY CA C 45.602 0.272 1 231 407 50 GLY N N 107.261 0.098 1 232 408 51 SER H H 8.107 0.007 1 233 408 51 SER C C 174.628 0.107 1 234 408 51 SER CA C 58.886 0.272 1 235 408 51 SER CB C 63.996 0.272 1 236 408 51 SER N N 114.964 0.098 1 237 409 52 ASP H H 8.462 0.007 1 238 409 52 ASP C C 176.668 0.107 1 239 409 52 ASP CA C 54.671 0.272 1 240 409 52 ASP CB C 40.748 0.272 1 241 409 52 ASP N N 122.226 0.098 1 242 410 53 VAL H H 7.999 0.007 1 243 410 53 VAL C C 177.019 0.107 1 244 410 53 VAL CA C 63.740 0.272 1 245 410 53 VAL CB C 32.317 0.272 1 246 410 53 VAL N N 119.340 0.098 1 247 411 54 GLU H H 8.408 0.007 1 248 411 54 GLU C C 177.348 0.107 1 249 411 54 GLU CA C 57.864 0.272 1 250 411 54 GLU CB C 29.763 0.272 1 251 411 54 GLU N N 122.253 0.098 1 252 412 55 SER H H 8.108 0.007 1 253 412 55 SER C C 174.909 0.107 1 254 412 55 SER CA C 59.397 0.272 1 255 412 55 SER CB C 63.740 0.272 1 256 412 55 SER N N 115.373 0.098 1 257 413 56 TYR H H 7.999 0.007 1 258 413 56 TYR C C 176.386 0.107 1 259 413 56 TYR CA C 58.631 0.272 1 260 413 56 TYR CB C 38.321 0.272 1 261 413 56 TYR N N 121.100 0.098 1 262 414 57 SER H H 8.046 0.007 1 263 414 57 SER C C 174.276 0.107 1 264 414 57 SER CA C 58.886 0.272 1 265 414 57 SER CB C 63.874 0.272 1 266 414 57 SER N N 115.136 0.098 1 267 415 58 SER H H 7.986 0.007 1 268 415 58 SER C C 173.715 0.107 1 269 415 58 SER CA C 58.375 0.272 1 270 415 58 SER CB C 63.996 0.272 1 271 415 58 SER N N 116.572 0.098 1 272 416 59 MET H H 7.986 0.007 1 273 416 59 MET CA C 53.266 0.272 1 274 416 59 MET CB C 32.573 0.272 1 275 416 59 MET N N 121.883 0.098 1 276 418 61 PRO C C 176.597 0.107 1 277 418 61 PRO CA C 62.974 0.272 1 278 418 61 PRO CB C 31.040 0.272 1 279 419 62 LEU H H 7.986 0.007 1 280 419 62 LEU C C 177.254 0.107 1 281 419 62 LEU CA C 55.310 0.272 1 282 419 62 LEU CB C 42.792 0.272 1 283 419 62 LEU N N 121.544 0.098 1 284 420 63 GLU H H 8.285 0.007 1 285 420 63 GLU C C 176.433 0.107 1 286 420 63 GLU CA C 56.587 0.272 1 287 420 63 GLU CB C 30.529 0.272 1 288 420 63 GLU N N 120.100 0.098 1 289 421 64 GLY H H 8.163 0.007 1 290 421 64 GLY C C 173.198 0.107 1 291 421 64 GLY CA C 44.835 0.272 1 292 421 64 GLY N N 108.780 0.098 1 293 422 65 GLU H H 8.224 0.007 1 294 422 65 GLU C C 174.816 0.107 1 295 422 65 GLU CA C 54.167 0.272 1 296 422 65 GLU CB C 30.018 0.272 1 297 422 65 GLU N N 120.711 0.098 1 298 423 66 PRO C C 177.160 0.107 1 299 423 66 PRO CA C 63.740 0.272 1 300 423 66 PRO CB C 31.806 0.272 1 301 424 67 GLY H H 8.258 0.007 1 302 424 67 GLY C C 173.315 0.107 1 303 424 67 GLY CA C 44.835 0.272 1 304 424 67 GLY N N 108.177 0.098 1 305 425 68 ASP H H 8.068 0.007 1 306 425 68 ASP C C 174.863 0.107 1 307 425 68 ASP CA C 52.499 0.272 1 308 425 68 ASP CB C 41.141 0.272 1 309 425 68 ASP N N 120.936 0.098 1 310 426 69 PRO C C 176.597 0.107 1 311 426 69 PRO CA C 63.740 0.272 1 312 426 69 PRO CB C 31.806 0.272 1 313 427 70 ASP H H 8.422 0.007 1 314 427 70 ASP C C 176.597 0.107 1 315 427 70 ASP CA C 54.288 0.272 1 316 427 70 ASP CB C 41.003 0.272 1 317 427 70 ASP N N 119.595 0.098 1 318 428 71 LEU H H 8.065 0.007 1 319 428 71 LEU C C 177.699 0.107 1 320 428 71 LEU CA C 55.436 0.272 1 321 428 71 LEU CB C 41.770 0.272 1 322 428 71 LEU N N 122.695 0.098 1 323 429 72 SER H H 8.265 0.007 1 324 429 72 SER C C 174.651 0.107 1 325 429 72 SER CA C 59.269 0.272 1 326 429 72 SER CB C 63.996 0.272 1 327 429 72 SER N N 115.061 0.098 1 328 430 73 ASP H H 8.217 0.007 1 329 430 73 ASP C C 177.066 0.107 1 330 430 73 ASP CA C 54.543 0.272 1 331 430 73 ASP CB C 41.131 0.272 1 332 430 73 ASP N N 121.640 0.098 1 333 431 74 GLY H H 8.326 0.007 1 334 431 74 GLY C C 175.120 0.107 1 335 431 74 GLY CA C 45.602 0.272 1 336 431 74 GLY N N 108.714 0.098 1 337 432 75 SER H H 8.326 0.007 1 338 432 75 SER C C 174.933 0.107 1 339 432 75 SER CA C 59.780 0.272 1 340 432 75 SER CB C 63.485 0.272 1 341 432 75 SER N N 116.178 0.098 1 342 433 76 TRP H H 7.972 0.007 1 343 433 76 TRP C C 176.668 0.107 1 344 433 76 TRP CA C 57.864 0.272 1 345 433 76 TRP CB C 28.996 0.272 1 346 433 76 TRP N N 121.763 0.098 1 347 434 77 SER H H 7.876 0.007 1 348 434 77 SER C C 174.839 0.107 1 349 434 77 SER CA C 59.269 0.272 1 350 434 77 SER CB C 63.740 0.272 1 351 434 77 SER N N 115.576 0.098 1 352 435 78 THR H H 7.904 0.007 1 353 435 78 THR C C 174.886 0.107 1 354 435 78 THR CA C 62.718 0.272 1 355 435 78 THR CB C 69.744 0.272 1 356 435 78 THR N N 114.719 0.098 1 357 436 79 VAL H H 7.850 0.007 1 358 436 79 VAL C C 176.222 0.107 1 359 436 79 VAL CA C 63.229 0.272 1 360 436 79 VAL CB C 32.573 0.272 1 361 436 79 VAL N N 120.609 0.098 1 362 437 80 SER H H 8.095 0.007 1 363 437 80 SER C C 174.979 0.107 1 364 437 80 SER CA C 58.631 0.272 1 365 437 80 SER CB C 63.996 0.272 1 366 437 80 SER N N 117.357 0.098 1 367 438 81 GLU H H 8.449 0.007 1 368 438 81 GLU C C 177.066 0.107 1 369 438 81 GLU CA C 57.609 0.272 1 370 438 81 GLU CB C 30.018 0.272 1 371 438 81 GLU N N 122.816 0.098 1 372 439 82 GLU H H 8.408 0.007 1 373 439 82 GLU C C 176.714 0.107 1 374 439 82 GLU CA C 57.353 0.272 1 375 439 82 GLU CB C 30.018 0.272 1 376 439 82 GLU N N 120.342 0.098 1 377 440 83 ALA H H 8.176 0.007 1 378 440 83 ALA C C 177.723 0.107 1 379 440 83 ALA CA C 52.883 0.272 1 380 440 83 ALA CB C 18.777 0.272 1 381 440 83 ALA N N 123.671 0.098 1 382 441 84 SER H H 7.952 0.007 1 383 441 84 SER C C 175.167 0.107 1 384 441 84 SER CA C 59.142 0.272 1 385 441 84 SER CB C 63.996 0.272 1 386 441 84 SER N N 114.001 0.098 1 387 442 85 GLU H H 8.694 0.007 1 388 442 85 GLU C C 176.949 0.107 1 389 442 85 GLU CA C 58.886 0.272 1 390 442 85 GLU CB C 29.763 0.272 1 391 442 85 GLU N N 122.129 0.098 1 392 443 86 ASP H H 8.244 0.007 1 393 443 86 ASP C C 177.652 0.107 1 394 443 86 ASP CA C 56.332 0.272 1 395 443 86 ASP CB C 40.748 0.272 1 396 443 86 ASP N N 118.164 0.098 1 397 444 87 VAL H H 7.781 0.007 1 398 444 87 VAL C C 177.910 0.107 1 399 444 87 VAL CA C 65.784 0.272 1 400 444 87 VAL CB C 32.062 0.272 1 401 444 87 VAL N N 120.011 0.098 1 402 445 88 VAL H H 7.904 0.007 1 403 445 88 VAL C C 178.473 0.107 1 404 445 88 VAL CA C 66.295 0.272 1 405 445 88 VAL CB C 31.806 0.272 1 406 445 88 VAL N N 120.905 0.098 1 407 446 89 LEU H H 8.190 0.007 1 408 446 89 LEU C C 179.317 0.107 1 409 446 89 LEU CA C 57.609 0.272 1 410 446 89 LEU CB C 41.770 0.272 1 411 446 89 LEU N N 120.366 0.098 1 412 447 90 GLN H H 8.149 0.007 1 413 447 90 GLN C C 177.910 0.107 1 414 447 90 GLN CA C 58.375 0.272 1 415 447 90 GLN CB C 28.485 0.272 1 416 447 90 GLN N N 117.234 0.098 1 stop_ save_