data_16165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C backbone resonance assignments of domain 2 (D2) of the non-structural 5A protein (NS5A) from the JFH1 Hepatitis C virus (HCV) strain. ; _BMRB_accession_number 16165 _BMRB_flat_file_name bmr16165.str _Entry_type original _Submission_date 2009-02-11 _Accession_date 2009-02-11 _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 Hanoulle Xavier . . 2 Badillo Aurelie . . 3 Wieruszeski Jean-Michel . . 4 Verdegem Dries . . 5 Landrieu Isabelle . . 6 Bartenschlager Ralf . . 7 Penin Francois . . 8 Lippens Guy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 "13C chemical shifts" 277 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-20 original author . stop_ _Original_release_date 2009-03-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Hepatitis C Virus NS5A protein is a substrate for the Peptidyl-Prolyl cis/trans Isomerase activity of Cyclophilins A and B.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19297321 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hanoulle Xavier . . 2 Badillo Aurelie . . 3 Wieruszeski Jean-Michel . . 4 Verdegem Dries . . 5 Landrieu Isabelle . . 6 Bartenschlager Ralf . . 7 Penin Francois . . 8 Lippens Guy . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2009 _Details . loop_ _Keyword HCV NMR NS5A stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HCV (JFH1) NS5A-D2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HCV (JFH1) NS5A-D2' $HCV_(JFH1)_NS5A-D2 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_(JFH1)_NS5A-D2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HCV_(JFH1)_NS5A-D2 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'involved in HCV replication' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; MNTYDVDMVDANLLMEGGVA QTEPESRVPVLDFLEPMAEE ESDLEPSIPSECMLPRSGFP RALPAWARPDYNPPLVESWR RPDYQPPTVAGCALPLQHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 THR 4 TYR 5 ASP 6 VAL 7 ASP 8 MET 9 VAL 10 ASP 11 ALA 12 ASN 13 LEU 14 LEU 15 MET 16 GLU 17 GLY 18 GLY 19 VAL 20 ALA 21 GLN 22 THR 23 GLU 24 PRO 25 GLU 26 SER 27 ARG 28 VAL 29 PRO 30 VAL 31 LEU 32 ASP 33 PHE 34 LEU 35 GLU 36 PRO 37 MET 38 ALA 39 GLU 40 GLU 41 GLU 42 SER 43 ASP 44 LEU 45 GLU 46 PRO 47 SER 48 ILE 49 PRO 50 SER 51 GLU 52 CYS 53 MET 54 LEU 55 PRO 56 ARG 57 SER 58 GLY 59 PHE 60 PRO 61 ARG 62 ALA 63 LEU 64 PRO 65 ALA 66 TRP 67 ALA 68 ARG 69 PRO 70 ASP 71 TYR 72 ASN 73 PRO 74 PRO 75 LEU 76 VAL 77 GLU 78 SER 79 TRP 80 ARG 81 ARG 82 PRO 83 ASP 84 TYR 85 GLN 86 PRO 87 PRO 88 THR 89 VAL 90 ALA 91 GLY 92 CYS 93 ALA 94 LEU 95 PRO 96 LEU 97 GLN 98 HIS 99 HIS 100 HIS 101 HIS 102 HIS 103 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 DBJ BAB32872 "polyprotein [Hepatitis C virus (isolate JFH-1)] [Hepatitis C virus JFH-1]" 91.26 3033 100.00 100.00 2.93e-55 DBJ BAD06942 "hepatitis C virus nonstructural protein [Hepatitis C virus]" 91.26 2004 100.00 100.00 9.04e-56 DBJ BAF34893 "HCV polyprotein [Hepatitis C virus full-length replicon pFGR-JFH1]" 91.26 3033 100.00 100.00 2.93e-55 GB ABX82715 "polyprotein [Recombinant Hepatitis C virus S52/JFH1]" 91.26 3035 100.00 100.00 2.59e-55 GB ABY68009 "polyprotein [synthetic construct]" 91.26 3029 100.00 100.00 2.71e-55 GB ABY68010 "polyprotein [synthetic construct]" 91.26 3029 100.00 100.00 2.39e-55 GB ABY68011 "polyprotein [synthetic construct]" 91.26 3029 100.00 100.00 2.15e-55 GB ABY68012 "polyprotein [Recombinant Hepatitis C virus H77C/JFH-1]" 91.26 3029 100.00 100.00 2.79e-55 SP Q99IB8 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 91.26 3033 100.00 100.00 2.93e-55 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 _Variant $HCV_(JFH1)_NS5A-D2 'Hepatitis C Virus' 11103 . . Hepacivirus 'Hepatitis C Virus' 'JFH1 isolate' '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_(JFH1)_NS5A-D2 '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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HCV_(JFH1)_NS5A-D2 350 uM '[U-95% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' 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 . loop_ _Vendor _Address _Electronic_address 'Dries Verdegem & Guy Lippens' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details 'Published in 2008 (Verdegem et al. (2008) J. Biomol NMR 42:11-21) and made publicly available in the present CCPN release.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'cryogenic triple resonance probe head' 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_HCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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 1.0 . 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 'Referenced using TMSP' 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 protons' ppm 0 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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 '13C chemical shift error for CO assignments is 0.1165' loop_ _Software_label $In_house_product_plane_algorithm stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' 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 'HCV (JFH1) NS5A-D2' _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 2 2 ASN C C 175.157 0.117 1 2 2 2 ASN CA C 53.226 0.239 1 3 2 2 ASN CB C 39.050 0.239 1 4 3 3 THR H H 8.201 0.007 1 5 3 3 THR C C 174.119 0.117 1 6 3 3 THR CA C 62.160 0.239 1 7 3 3 THR CB C 69.646 0.239 1 8 3 3 THR N N 114.545 0.143 1 9 4 4 TYR H H 8.105 0.007 1 10 4 4 TYR C C 175.373 0.117 1 11 4 4 TYR CA C 57.736 0.239 1 12 4 4 TYR CB C 38.750 0.239 1 13 4 4 TYR N N 121.167 0.143 1 14 5 5 ASP H H 8.212 0.007 1 15 5 5 ASP C C 176.281 0.117 1 16 5 5 ASP CA C 54.452 0.239 1 17 5 5 ASP CB C 41.328 0.239 1 18 5 5 ASP N N 122.073 0.143 1 19 6 6 VAL H H 7.982 0.007 1 20 6 6 VAL C C 175.889 0.117 1 21 6 6 VAL CA C 62.610 0.239 1 22 6 6 VAL CB C 32.845 0.239 1 23 6 6 VAL N N 119.347 0.143 1 24 7 7 ASP H H 8.352 0.007 1 25 7 7 ASP C C 176.294 0.117 1 26 7 7 ASP CA C 54.758 0.239 1 27 7 7 ASP CB C 41.129 0.239 1 28 7 7 ASP N N 122.488 0.143 1 29 8 8 MET H H 8.134 0.007 1 30 8 8 MET C C 176.225 0.117 1 31 8 8 MET CA C 55.600 0.239 1 32 8 8 MET CB C 32.857 0.239 1 33 8 8 MET N N 120.626 0.143 1 34 9 9 VAL H H 8.077 0.007 1 35 9 9 VAL C C 175.952 0.117 1 36 9 9 VAL CA C 62.835 0.239 1 37 9 9 VAL CB C 32.763 0.239 1 38 9 9 VAL N N 121.473 0.143 1 39 10 10 ASP H H 8.357 0.007 1 40 10 10 ASP C C 176.502 0.117 1 41 10 10 ASP CA C 54.477 0.239 1 42 10 10 ASP CB C 41.167 0.239 1 43 10 10 ASP N N 123.863 0.143 1 44 11 11 ALA H H 8.330 0.007 1 45 11 11 ALA C C 178.281 0.117 1 46 11 11 ALA CA C 53.600 0.239 1 47 11 11 ALA CB C 19.014 0.239 1 48 11 11 ALA N N 125.422 0.143 1 49 12 12 ASN H H 8.470 0.007 1 50 12 12 ASN C C 175.749 0.117 1 51 12 12 ASN CA C 54.083 0.239 1 52 12 12 ASN CB C 38.559 0.239 1 53 12 12 ASN N N 116.449 0.143 1 54 13 13 LEU H H 7.916 0.007 1 55 13 13 LEU C C 177.593 0.117 1 56 13 13 LEU CA C 55.794 0.239 1 57 13 13 LEU CB C 42.134 0.239 1 58 13 13 LEU N N 121.279 0.143 1 59 14 14 LEU H H 7.972 0.007 1 60 14 14 LEU C C 177.467 0.117 1 61 14 14 LEU CA C 55.472 0.239 1 62 14 14 LEU CB C 42.119 0.239 1 63 14 14 LEU N N 121.416 0.143 1 64 15 15 MET H H 8.135 0.007 1 65 15 15 MET C C 176.424 0.117 1 66 15 15 MET CA C 55.641 0.239 1 67 15 15 MET CB C 32.930 0.239 1 68 15 15 MET N N 120.396 0.143 1 69 16 16 GLU H H 8.395 0.007 1 70 16 16 GLU C C 177.102 0.117 1 71 16 16 GLU CA C 57.008 0.239 1 72 16 16 GLU CB C 30.184 0.239 1 73 16 16 GLU N N 122.075 0.143 1 74 17 17 GLY H H 8.479 0.007 1 75 17 17 GLY C C 174.777 0.117 1 76 17 17 GLY CA C 45.513 0.239 1 77 17 17 GLY N N 110.200 0.143 1 78 18 18 GLY H H 8.258 0.007 1 79 18 18 GLY C C 173.990 0.117 1 80 18 18 GLY CA C 45.267 0.239 1 81 18 18 GLY N N 108.614 0.143 1 82 19 19 VAL H H 7.977 0.007 1 83 19 19 VAL C C 175.923 0.117 1 84 19 19 VAL CA C 62.069 0.239 1 85 19 19 VAL CB C 32.996 0.239 1 86 19 19 VAL N N 119.010 0.143 1 87 20 20 ALA H H 8.436 0.007 1 88 20 20 ALA C C 177.586 0.117 1 89 20 20 ALA CA C 52.540 0.239 1 90 20 20 ALA CB C 19.201 0.239 1 91 20 20 ALA N N 127.961 0.143 1 92 21 21 GLN H H 8.428 0.007 1 93 21 21 GLN C C 176.076 0.117 1 94 21 21 GLN CA C 55.769 0.239 1 95 21 21 GLN CB C 29.578 0.239 1 96 21 21 GLN N N 120.324 0.143 1 97 22 22 THR H H 8.208 0.007 1 98 22 22 THR C C 174.341 0.117 1 99 22 22 THR CA C 61.763 0.239 1 100 22 22 THR CB C 70.075 0.239 1 101 22 22 THR N N 115.733 0.143 1 102 23 23 GLU H H 8.485 0.007 1 103 23 23 GLU C C 174.686 0.117 1 104 23 23 GLU CA C 54.573 0.239 1 105 23 23 GLU CB C 29.662 0.239 1 106 23 23 GLU N N 124.631 0.143 1 107 24 24 PRO C C 177.087 0.117 1 108 24 24 PRO CA C 63.416 0.239 1 109 24 24 PRO CB C 32.124 0.239 1 110 25 25 GLU H H 8.578 0.007 1 111 25 25 GLU C C 176.649 0.117 1 112 25 25 GLU CA C 56.961 0.239 1 113 25 25 GLU CB C 30.183 0.239 1 114 25 25 GLU N N 120.800 0.143 1 115 26 26 SER H H 8.332 0.007 1 116 26 26 SER C C 174.401 0.117 1 117 26 26 SER CA C 58.257 0.239 1 118 26 26 SER CB C 63.853 0.239 1 119 26 26 SER N N 116.879 0.143 1 120 27 27 ARG H H 8.364 0.007 1 121 27 27 ARG C C 176.002 0.117 1 122 27 27 ARG CA C 55.884 0.239 1 123 27 27 ARG CB C 30.897 0.239 1 124 27 27 ARG N N 123.489 0.143 1 125 28 28 VAL H H 8.168 0.007 1 126 28 28 VAL C C 174.458 0.117 1 127 28 28 VAL CA C 60.092 0.239 1 128 28 28 VAL CB C 32.422 0.239 1 129 28 28 VAL N N 123.156 0.143 1 130 29 29 PRO C C 176.536 0.117 1 131 29 29 PRO CA C 63.233 0.239 1 132 29 29 PRO CB C 32.138 0.239 1 133 30 30 VAL H H 8.209 0.007 1 134 30 30 VAL C C 176.123 0.117 1 135 30 30 VAL CA C 62.392 0.239 1 136 30 30 VAL CB C 32.748 0.239 1 137 30 30 VAL N N 120.991 0.143 1 138 31 31 LEU H H 8.300 0.007 1 139 31 31 LEU C C 176.669 0.117 1 140 31 31 LEU CA C 54.934 0.239 1 141 31 31 LEU CB C 42.469 0.239 1 142 31 31 LEU N N 126.349 0.143 1 143 32 32 ASP H H 8.173 0.007 1 144 32 32 ASP C C 175.578 0.117 1 145 32 32 ASP CA C 54.296 0.239 1 146 32 32 ASP CB C 41.336 0.239 1 147 32 32 ASP N N 121.034 0.143 1 148 33 33 PHE H H 8.028 0.007 1 149 33 33 PHE C C 175.080 0.117 1 150 33 33 PHE CA C 57.631 0.239 1 151 33 33 PHE CB C 39.607 0.239 1 152 33 33 PHE N N 119.801 0.143 1 153 34 34 LEU H H 8.052 0.007 1 154 34 34 LEU C C 176.487 0.117 1 155 34 34 LEU CA C 54.699 0.239 1 156 34 34 LEU CB C 42.731 0.239 1 157 34 34 LEU N N 124.370 0.143 1 158 35 35 GLU H H 8.242 0.007 1 159 35 35 GLU C C 174.387 0.117 1 160 35 35 GLU CA C 54.373 0.239 1 161 35 35 GLU CB C 29.755 0.239 1 162 35 35 GLU N N 123.584 0.143 1 163 36 36 PRO C C 176.902 0.117 1 164 36 36 PRO CA C 63.133 0.239 1 165 36 36 PRO CB C 32.115 0.239 1 166 37 37 MET H H 8.459 0.007 1 167 37 37 MET C C 175.940 0.117 1 168 37 37 MET CA C 55.398 0.239 1 169 37 37 MET CB C 33.276 0.239 1 170 37 37 MET N N 121.076 0.143 1 171 38 38 ALA H H 8.388 0.007 1 172 38 38 ALA C C 177.644 0.117 1 173 38 38 ALA CA C 52.478 0.239 1 174 38 38 ALA CB C 19.411 0.239 1 175 38 38 ALA N N 126.081 0.143 1 176 39 39 GLU H H 8.475 0.007 1 177 39 39 GLU C C 176.543 0.117 1 178 39 39 GLU CA C 56.609 0.239 1 179 39 39 GLU CB C 30.480 0.239 1 180 39 39 GLU N N 120.744 0.143 1 181 40 40 GLU H H 8.487 0.007 1 182 40 40 GLU C C 176.523 0.117 1 183 40 40 GLU CA C 56.486 0.239 1 184 40 40 GLU CB C 30.583 0.239 1 185 40 40 GLU N N 121.953 0.143 1 186 41 41 GLU H H 8.514 0.007 1 187 41 41 GLU C C 176.514 0.117 1 188 41 41 GLU CA C 56.717 0.239 1 189 41 41 GLU CB C 30.351 0.239 1 190 41 41 GLU N N 122.528 0.143 1 191 42 42 SER H H 8.379 0.007 1 192 42 42 SER C C 174.237 0.117 1 193 42 42 SER CA C 58.418 0.239 1 194 42 42 SER CB C 64.233 0.239 1 195 42 42 SER N N 116.978 0.143 1 196 43 43 ASP H H 8.452 0.007 1 197 43 43 ASP C C 175.991 0.117 1 198 43 43 ASP CA C 54.368 0.239 1 199 43 43 ASP CB C 41.014 0.239 1 200 43 43 ASP N N 122.577 0.143 1 201 44 44 LEU H H 8.077 0.007 1 202 44 44 LEU C C 177.278 0.117 1 203 44 44 LEU CA C 55.166 0.239 1 204 44 44 LEU CB C 42.671 0.239 1 205 44 44 LEU N N 121.796 0.143 1 206 45 45 GLU H H 8.318 0.007 1 207 45 45 GLU C C 174.431 0.117 1 208 45 45 GLU CA C 54.329 0.239 1 209 45 45 GLU CB C 29.783 0.239 1 210 45 45 GLU N N 122.974 0.143 1 211 46 46 PRO C C 176.921 0.117 1 212 46 46 PRO CA C 63.237 0.239 1 213 46 46 PRO CB C 32.183 0.239 1 214 47 47 SER H H 8.437 0.007 1 215 47 47 SER C C 174.219 0.117 1 216 47 47 SER CA C 58.283 0.239 1 217 47 47 SER CB C 63.896 0.239 1 218 47 47 SER N N 116.433 0.143 1 219 48 48 ILE H H 8.142 0.007 1 220 48 48 ILE C C 174.598 0.117 1 221 48 48 ILE CA C 58.671 0.239 1 222 48 48 ILE CB C 38.789 0.239 1 223 48 48 ILE N N 123.836 0.143 1 224 49 49 PRO C C 177.201 0.117 1 225 49 49 PRO CA C 63.533 0.239 1 226 49 49 PRO CB C 32.169 0.239 1 227 50 50 SER H H 8.388 0.007 1 228 50 50 SER C C 175.214 0.117 1 229 50 50 SER CA C 59.138 0.239 1 230 50 50 SER CB C 63.915 0.239 1 231 50 50 SER N N 116.255 0.143 1 232 51 51 GLU H H 8.632 0.007 1 233 51 51 GLU C C 176.573 0.117 1 234 51 51 GLU CA C 57.283 0.239 1 235 51 51 GLU CB C 29.871 0.239 1 236 51 51 GLU N N 122.154 0.143 1 237 52 52 CYS H H 8.219 0.007 1 238 52 52 CYS C C 174.524 0.117 1 239 52 52 CYS CA C 59.035 0.239 1 240 52 52 CYS CB C 27.900 0.239 1 241 52 52 CYS N N 119.032 0.143 1 242 53 53 MET H H 8.284 0.007 1 243 53 53 MET C C 175.802 0.117 1 244 53 53 MET CA C 55.463 0.239 1 245 53 53 MET CB C 32.794 0.239 1 246 53 53 MET N N 122.312 0.143 1 247 54 54 LEU H H 8.118 0.007 1 248 54 54 LEU C C 175.060 0.117 1 249 54 54 LEU CA C 53.259 0.239 1 250 54 54 LEU CB C 41.776 0.239 1 251 54 54 LEU N N 124.308 0.143 1 252 55 55 PRO C C 177.085 0.117 1 253 55 55 PRO CA C 63.261 0.239 1 254 55 55 PRO CB C 31.587 0.239 1 255 56 56 ARG H H 8.522 0.007 1 256 56 56 ARG C C 176.598 0.117 1 257 56 56 ARG CA C 56.292 0.239 1 258 56 56 ARG CB C 30.719 0.239 1 259 56 56 ARG N N 121.438 0.143 1 260 57 57 SER H H 8.345 0.007 1 261 57 57 SER C C 174.901 0.117 1 262 57 57 SER CA C 58.925 0.239 1 263 57 57 SER CB C 63.883 0.239 1 264 57 57 SER N N 116.319 0.143 1 265 58 58 GLY H H 8.367 0.007 1 266 58 58 GLY C C 173.367 0.117 1 267 58 58 GLY CA C 45.106 0.239 1 268 58 58 GLY N N 110.356 0.143 1 269 59 59 PHE H H 8.042 0.007 1 270 59 59 PHE C C 173.915 0.117 1 271 59 59 PHE CA C 55.845 0.239 1 272 59 59 PHE CB C 39.130 0.239 1 273 59 59 PHE N N 120.567 0.143 1 274 60 60 PRO C C 176.635 0.117 1 275 60 60 PRO CA C 63.319 0.239 1 276 60 60 PRO CB C 31.969 0.239 1 277 61 61 ARG H H 8.327 0.007 1 278 61 61 ARG C C 175.844 0.117 1 279 61 61 ARG CA C 56.077 0.239 1 280 61 61 ARG CB C 30.995 0.239 1 281 61 61 ARG N N 121.140 0.143 1 282 62 62 ALA H H 8.275 0.007 1 283 62 62 ALA C C 177.129 0.117 1 284 62 62 ALA CA C 52.059 0.239 1 285 62 62 ALA CB C 19.340 0.239 1 286 62 62 ALA N N 124.837 0.143 1 287 63 63 LEU H H 8.099 0.007 1 288 63 63 LEU C C 175.070 0.117 1 289 63 63 LEU CA C 52.830 0.239 1 290 63 63 LEU CB C 42.056 0.239 1 291 63 63 LEU N N 122.995 0.143 1 292 64 64 PRO C C 177.139 0.117 1 293 64 64 PRO CA C 62.609 0.239 1 294 64 64 PRO CB C 31.776 0.239 1 295 65 65 ALA H H 8.448 0.007 1 296 65 65 ALA C C 178.022 0.117 1 297 65 65 ALA CA C 54.098 0.239 1 298 65 65 ALA CB C 18.658 0.239 1 299 65 65 ALA N N 123.281 0.143 1 300 66 66 TRP H H 7.188 0.007 1 301 66 66 TRP C C 175.876 0.117 1 302 66 66 TRP CA C 56.359 0.239 1 303 66 66 TRP CB C 28.664 0.239 1 304 66 66 TRP N N 114.044 0.143 1 305 67 67 ALA H H 7.467 0.007 1 306 67 67 ALA C C 176.718 0.117 1 307 67 67 ALA CA C 51.929 0.239 1 308 67 67 ALA CB C 19.363 0.239 1 309 67 67 ALA N N 124.529 0.143 1 310 68 68 ARG H H 7.775 0.007 1 311 68 68 ARG C C 174.856 0.117 1 312 68 68 ARG CA C 54.212 0.239 1 313 68 68 ARG CB C 30.513 0.239 1 314 68 68 ARG N N 120.418 0.143 1 315 69 69 PRO C C 176.475 0.117 1 316 69 69 PRO CA C 63.802 0.239 1 317 69 69 PRO CB C 31.897 0.239 1 318 70 70 ASP H H 8.312 0.007 1 319 70 70 ASP C C 175.593 0.117 1 320 70 70 ASP CA C 53.958 0.239 1 321 70 70 ASP CB C 40.529 0.239 1 322 70 70 ASP N N 117.806 0.143 1 323 71 71 TYR H H 7.826 0.007 1 324 71 71 TYR C C 174.812 0.117 1 325 71 71 TYR CA C 58.091 0.239 1 326 71 71 TYR CB C 39.059 0.239 1 327 71 71 TYR N N 120.680 0.143 1 328 72 72 ASN H H 8.189 0.007 1 329 72 72 ASN CA C 50.796 0.239 1 330 72 72 ASN CB C 39.537 0.239 1 331 72 72 ASN N N 123.832 0.143 1 332 74 74 PRO C C 176.751 0.117 1 333 74 74 PRO CA C 62.929 0.239 1 334 74 74 PRO CB C 31.934 0.239 1 335 75 75 LEU H H 8.250 0.007 1 336 75 75 LEU C C 177.377 0.117 1 337 75 75 LEU CA C 55.413 0.239 1 338 75 75 LEU CB C 42.295 0.239 1 339 75 75 LEU N N 122.289 0.143 1 340 76 76 VAL H H 8.026 0.007 1 341 76 76 VAL C C 176.073 0.117 1 342 76 76 VAL CA C 62.330 0.239 1 343 76 76 VAL CB C 32.859 0.239 1 344 76 76 VAL N N 120.962 0.143 1 345 77 77 GLU H H 8.562 0.007 1 346 77 77 GLU C C 176.987 0.117 1 347 77 77 GLU CA C 56.753 0.239 1 348 77 77 GLU CB C 29.776 0.239 1 349 77 77 GLU N N 124.464 0.143 1 350 78 78 SER H H 8.325 0.007 1 351 78 78 SER C C 174.403 0.117 1 352 78 78 SER CA C 59.511 0.239 1 353 78 78 SER CB C 63.445 0.239 1 354 78 78 SER N N 116.895 0.143 1 355 79 79 TRP H H 7.694 0.007 1 356 79 79 TRP C C 175.888 0.117 1 357 79 79 TRP CA C 57.105 0.239 1 358 79 79 TRP CB C 28.948 0.239 1 359 79 79 TRP N N 120.749 0.143 1 360 80 80 ARG H H 7.577 0.007 1 361 80 80 ARG C C 175.475 0.117 1 362 80 80 ARG CA C 55.765 0.239 1 363 80 80 ARG CB C 30.753 0.239 1 364 80 80 ARG N N 122.112 0.143 1 365 81 81 ARG H H 8.066 0.007 1 366 81 81 ARG C C 174.828 0.117 1 367 81 81 ARG CA C 54.222 0.239 1 368 81 81 ARG CB C 30.351 0.239 1 369 81 81 ARG N N 123.046 0.143 1 370 82 82 PRO C C 176.521 0.117 1 371 82 82 PRO CA C 63.759 0.239 1 372 82 82 PRO CB C 31.923 0.239 1 373 83 83 ASP H H 8.350 0.007 1 374 83 83 ASP C C 175.739 0.117 1 375 83 83 ASP CA C 54.044 0.239 1 376 83 83 ASP CB C 40.595 0.239 1 377 83 83 ASP N N 118.253 0.143 1 378 84 84 TYR H H 7.868 0.007 1 379 84 84 TYR C C 174.918 0.117 1 380 84 84 TYR CA C 58.302 0.239 1 381 84 84 TYR CB C 39.027 0.239 1 382 84 84 TYR N N 120.610 0.143 1 383 85 85 GLN H H 7.903 0.007 1 384 85 85 GLN C C 172.377 0.117 1 385 85 85 GLN CA C 52.549 0.239 1 386 85 85 GLN CB C 29.721 0.239 1 387 85 85 GLN N N 125.610 0.143 1 388 87 87 PRO C C 177.002 0.117 1 389 87 87 PRO CA C 63.124 0.239 1 390 87 87 PRO CB C 32.040 0.239 1 391 88 88 THR H H 8.181 0.007 1 392 88 88 THR C C 174.609 0.117 1 393 88 88 THR CA C 61.896 0.239 1 394 88 88 THR CB C 69.995 0.239 1 395 88 88 THR N N 114.438 0.143 1 396 89 89 VAL H H 8.150 0.007 1 397 89 89 VAL C C 175.762 0.117 1 398 89 89 VAL CA C 62.146 0.239 1 399 89 89 VAL CB C 32.983 0.239 1 400 89 89 VAL N N 122.533 0.143 1 401 90 90 ALA H H 8.433 0.007 1 402 90 90 ALA C C 178.213 0.117 1 403 90 90 ALA CA C 52.779 0.239 1 404 90 90 ALA CB C 19.181 0.239 1 405 90 90 ALA N N 127.949 0.143 1 406 91 91 GLY H H 8.402 0.007 1 407 91 91 GLY C C 174.073 0.117 1 408 91 91 GLY CA C 45.379 0.239 1 409 91 91 GLY N N 108.340 0.143 1 410 92 92 CYS H H 8.118 0.007 1 411 92 92 CYS C C 174.102 0.117 1 412 92 92 CYS CA C 58.318 0.239 1 413 92 92 CYS CB C 28.355 0.239 1 414 92 92 CYS N N 118.761 0.143 1 415 93 93 ALA H H 8.420 0.007 1 416 93 93 ALA C C 177.255 0.117 1 417 93 93 ALA CA C 52.373 0.239 1 418 93 93 ALA CB C 19.249 0.239 1 419 93 93 ALA N N 126.701 0.143 1 420 94 94 LEU H H 8.192 0.007 1 421 94 94 LEU C C 175.286 0.117 1 422 94 94 LEU CA C 53.241 0.239 1 423 94 94 LEU CB C 41.761 0.239 1 424 94 94 LEU N N 122.974 0.143 1 425 95 95 PRO C C 176.798 0.117 1 426 95 95 PRO CA C 63.093 0.239 1 427 95 95 PRO CB C 31.910 0.239 1 428 96 96 LEU H H 8.266 0.007 1 429 96 96 LEU C C 177.453 0.117 1 430 96 96 LEU CA C 55.430 0.239 1 431 96 96 LEU CB C 42.267 0.239 1 432 96 96 LEU N N 121.992 0.143 1 433 97 97 GLN H H 8.329 0.007 1 434 97 97 GLN C C 175.563 0.117 1 435 97 97 GLN CA C 55.758 0.239 1 436 97 97 GLN CB C 29.461 0.239 1 437 97 97 GLN N N 120.475 0.143 1 stop_ save_