data_27282 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of Zika Virus NS2B-NS3 Protease in complex with a covalent inhibitor ; _BMRB_accession_number 27282 _BMRB_flat_file_name bmr27282.str _Entry_type original _Submission_date 2017-10-13 _Accession_date 2017-10-13 _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 Li Yan . . 2 Zhang Zhenzhen . . 3 Phoo 'Wint Wint' . . 4 Loh 'Ying Ru' . . 5 Li Rong . . 6 Yeap 'Yoon Sheng' . . 7 Yang 'Hai Yan' . . 8 Jansson Anna . . 9 Hill Jeffrey . . 10 Keller 'Thomas H' . . 11 Nacro Kassoum . . 12 Luo Dahai . . 13 Kang CongBao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 "13C chemical shifts" 561 "15N chemical shifts" 190 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-06 update BMRB 'update entry citation' 2018-03-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26927 'unlinked NS2B-NS3 Protease of Zika Virus in complex with acetyl-lysine-arginine' 26928 'unlinked NS2B-NS3 Protease of Zika Virus' 26933 'unlinked NS2B-NS3 Protease of Zika Virus in complex with acetyl-lysine-arginine aldehyde' stop_ _Original_release_date 2017-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Insights into the Inhibition of Zika Virus NS2B-NS3 Protease by a Small-Molecule Inhibitor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29526431 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 Zhang Zhenzhen . . 3 Phoo 'Wint Wint' . . 4 Loh 'Ying Ru' . . 5 Li Rong . . 6 Yeap 'Yoon Sheng' . . 7 Yang 'Hai Yan' . . 8 Jansson Anna . . 9 Hill Jeffrey . . 10 Keller 'Thomas H' . . 11 Nacro Kassoum . . 12 Luo Dahai . . 13 Kang CongBao . . stop_ _Journal_abbreviation Structure _Journal_volume 26 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 555 _Page_last 564 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NS2B-NS3 Protease from Zika Virus' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NS2B fragment (45-96)' $NS2B_fragment 'NS3 fragment (1-177)' $NS3_fragment stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Benzoyl group as covalent small-molecular inhibitor.' save_ ######################## # Monomeric polymers # ######################## save_NS2B_fragment _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS2B_fragment _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MTGKSVDMYIERAGDITWEK DAEVTGNSPRLDVALDESGD FSLVEEDGPPMRE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . GLY 3 . SER 4 . SER 5 . HIS 6 . HIS 7 . HIS 8 . HIS 9 . HIS 10 . HIS 11 . SER 12 . SER 13 . GLY 14 . LEU 15 . VAL 16 . PRO 17 . ARG 18 . GLY 19 . SER 20 . HIS 21 . MET 22 45 THR 23 46 GLY 24 47 LYS 25 48 SER 26 49 VAL 27 50 ASP 28 51 MET 29 52 TYR 30 53 ILE 31 54 GLU 32 55 ARG 33 56 ALA 34 57 GLY 35 58 ASP 36 59 ILE 37 60 THR 38 61 TRP 39 62 GLU 40 63 LYS 41 64 ASP 42 65 ALA 43 66 GLU 44 67 VAL 45 68 THR 46 69 GLY 47 70 ASN 48 71 SER 49 72 PRO 50 73 ARG 51 74 LEU 52 75 ASP 53 76 VAL 54 77 ALA 55 78 LEU 56 79 ASP 57 80 GLU 58 81 SER 59 82 GLY 60 83 ASP 61 84 PHE 62 85 SER 63 86 LEU 64 87 VAL 65 88 GLU 66 89 GLU 67 90 ASP 68 91 GLY 69 92 PRO 70 93 PRO 71 94 MET 72 95 ARG 73 96 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_NS3_fragment _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS3_fragment _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 178 _Mol_residue_sequence ; GSGALWDVPAPKEVKKGETT DGVYRVMTRRLLGSTQVGVG VMQEGVFHTMWHVTKGAALR SGEGRLDPYWGDVKQDLVSY CGPWKLDAAWDGLSEVQLLA VPPGERAKNIQTLPGIFKTK DGDIGAVALDYPAGTSGSPI LDKCGRVIGLYGNGVVIKNG SYVSAITQGKREEETPVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 SER 3 2 GLY 4 3 ALA 5 4 LEU 6 5 TRP 7 6 ASP 8 7 VAL 9 8 PRO 10 9 ALA 11 10 PRO 12 11 LYS 13 12 GLU 14 13 VAL 15 14 LYS 16 15 LYS 17 16 GLY 18 17 GLU 19 18 THR 20 19 THR 21 20 ASP 22 21 GLY 23 22 VAL 24 23 TYR 25 24 ARG 26 25 VAL 27 26 MET 28 27 THR 29 28 ARG 30 29 ARG 31 30 LEU 32 31 LEU 33 32 GLY 34 33 SER 35 34 THR 36 35 GLN 37 36 VAL 38 37 GLY 39 38 VAL 40 39 GLY 41 40 VAL 42 41 MET 43 42 GLN 44 43 GLU 45 44 GLY 46 45 VAL 47 46 PHE 48 47 HIS 49 48 THR 50 49 MET 51 50 TRP 52 51 HIS 53 52 VAL 54 53 THR 55 54 LYS 56 55 GLY 57 56 ALA 58 57 ALA 59 58 LEU 60 59 ARG 61 60 SER 62 61 GLY 63 62 GLU 64 63 GLY 65 64 ARG 66 65 LEU 67 66 ASP 68 67 PRO 69 68 TYR 70 69 TRP 71 70 GLY 72 71 ASP 73 72 VAL 74 73 LYS 75 74 GLN 76 75 ASP 77 76 LEU 78 77 VAL 79 78 SER 80 79 TYR 81 80 CYS 82 81 GLY 83 82 PRO 84 83 TRP 85 84 LYS 86 85 LEU 87 86 ASP 88 87 ALA 89 88 ALA 90 89 TRP 91 90 ASP 92 91 GLY 93 92 LEU 94 93 SER 95 94 GLU 96 95 VAL 97 96 GLN 98 97 LEU 99 98 LEU 100 99 ALA 101 100 VAL 102 101 PRO 103 102 PRO 104 103 GLY 105 104 GLU 106 105 ARG 107 106 ALA 108 107 LYS 109 108 ASN 110 109 ILE 111 110 GLN 112 111 THR 113 112 LEU 114 113 PRO 115 114 GLY 116 115 ILE 117 116 PHE 118 117 LYS 119 118 THR 120 119 LYS 121 120 ASP 122 121 GLY 123 122 ASP 124 123 ILE 125 124 GLY 126 125 ALA 127 126 VAL 128 127 ALA 129 128 LEU 130 129 ASP 131 130 TYR 132 131 PRO 133 132 ALA 134 133 GLY 135 134 THR 136 135 SER 137 136 GLY 138 137 SER 139 138 PRO 140 139 ILE 141 140 LEU 142 141 ASP 143 142 LYS 144 143 CYS 145 144 GLY 146 145 ARG 147 146 VAL 148 147 ILE 149 148 GLY 150 149 LEU 151 150 TYR 152 151 GLY 153 152 ASN 154 153 GLY 155 154 VAL 156 155 VAL 157 156 ILE 158 157 LYS 159 158 ASN 160 159 GLY 161 160 SER 162 161 TYR 163 162 VAL 164 163 SER 165 164 ALA 166 165 ILE 167 166 THR 168 167 GLN 169 168 GLY 170 169 LYS 171 170 ARG 172 171 GLU 173 172 GLU 174 173 GLU 175 174 THR 176 175 PRO 177 176 VAL 178 177 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NS2B_fragment 'Zika virus' 64320 Viruses . Zika virus $NS3_fragment 'Zika virus' 64320 Viruses . Zika virus 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 $NS2B_fragment 'recombinant technology' . Escherichia coli . pETDUET $NS3_fragment 'recombinant technology' . Escherichia coli . pETDUET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM HEPES, pH7.3, 150 mM NaCl, 1 mM DTT.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NS2B_fragment 0.8 mM '[U-13C; U-15N; U-2H]' $NS3_fragment 0.8 mM '[U-13C; U-15N; U-2H]' HEPES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 170 . mM pH 7.3 . 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 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D HNCO' 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 'NS2B fragment (45-96)' _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 48 25 SER C C 174.182 0.300 1 2 48 25 SER CA C 57.933 0.300 1 3 48 25 SER CB C 63.498 0.300 1 4 49 26 VAL H H 8.280 0.020 1 5 49 26 VAL C C 175.240 0.300 1 6 49 26 VAL CA C 61.479 0.300 1 7 49 26 VAL CB C 32.429 0.300 1 8 49 26 VAL N N 122.118 0.300 1 9 50 27 ASP H H 8.565 0.020 1 10 50 27 ASP C C 175.095 0.300 1 11 50 27 ASP CA C 53.889 0.300 1 12 50 27 ASP CB C 41.202 0.300 1 13 50 27 ASP N N 125.625 0.300 1 14 51 28 MET H H 8.292 0.020 1 15 51 28 MET CA C 54.609 0.300 1 16 51 28 MET CB C 35.362 0.300 1 17 51 28 MET N N 122.155 0.300 1 18 52 29 TYR H H 9.054 0.020 1 19 52 29 TYR C C 172.615 0.300 1 20 52 29 TYR CA C 54.499 0.300 1 21 52 29 TYR CB C 40.619 0.300 1 22 52 29 TYR N N 120.325 0.300 1 23 53 30 ILE H H 8.046 0.020 1 24 53 30 ILE CA C 57.583 0.300 1 25 53 30 ILE CB C 40.288 0.300 1 26 53 30 ILE N N 109.644 0.300 1 27 54 31 GLU H H 8.621 0.020 1 28 54 31 GLU C C 174.898 0.300 1 29 54 31 GLU CA C 54.220 0.300 1 30 54 31 GLU CB C 33.703 0.300 1 31 54 31 GLU N N 121.419 0.300 1 32 55 32 ARG H H 9.336 0.020 1 33 55 32 ARG C C 175.835 0.300 1 34 55 32 ARG CA C 58.610 0.300 1 35 55 32 ARG CB C 28.701 0.300 1 36 55 32 ARG N N 130.358 0.300 1 37 56 33 ALA H H 9.597 0.020 1 38 56 33 ALA C C 176.620 0.300 1 39 56 33 ALA CA C 50.967 0.300 1 40 56 33 ALA CB C 20.090 0.300 1 41 56 33 ALA N N 127.971 0.300 1 42 57 34 GLY H H 7.109 0.020 1 43 57 34 GLY C C 171.293 0.300 1 44 57 34 GLY CA C 44.718 0.300 1 45 57 34 GLY N N 103.314 0.300 1 46 58 35 ASP H H 8.319 0.020 1 47 58 35 ASP C C 175.514 0.300 1 48 58 35 ASP CA C 53.111 0.300 1 49 58 35 ASP CB C 41.854 0.300 1 50 58 35 ASP N N 118.222 0.300 1 51 59 36 ILE H H 8.818 0.020 1 52 59 36 ILE C C 174.927 0.300 1 53 59 36 ILE CA C 61.208 0.300 1 54 59 36 ILE CB C 36.211 0.300 1 55 59 36 ILE N N 119.523 0.300 1 56 60 37 THR H H 6.882 0.020 1 57 60 37 THR C C 171.697 0.300 1 58 60 37 THR CA C 59.146 0.300 1 59 60 37 THR CB C 71.011 0.300 1 60 60 37 THR N N 118.501 0.300 1 61 61 38 TRP H H 8.619 0.020 1 62 61 38 TRP C C 175.610 0.300 1 63 61 38 TRP CA C 56.441 0.300 1 64 61 38 TRP CB C 28.721 0.300 1 65 61 38 TRP N N 123.615 0.300 1 66 62 39 GLU H H 8.545 0.020 1 67 62 39 GLU C C 176.322 0.300 1 68 62 39 GLU CA C 53.894 0.300 1 69 62 39 GLU CB C 30.533 0.300 1 70 62 39 GLU N N 130.685 0.300 1 71 63 40 LYS H H 8.897 0.020 1 72 63 40 LYS C C 176.679 0.300 1 73 63 40 LYS CA C 58.099 0.300 1 74 63 40 LYS CB C 30.924 0.300 1 75 63 40 LYS N N 127.830 0.300 1 76 64 41 ASP H H 8.684 0.020 1 77 64 41 ASP C C 174.906 0.300 1 78 64 41 ASP CA C 53.663 0.300 1 79 64 41 ASP CB C 39.057 0.300 1 80 64 41 ASP N N 118.589 0.300 1 81 65 42 ALA H H 7.034 0.020 1 82 65 42 ALA C C 177.050 0.300 1 83 65 42 ALA CA C 51.761 0.300 1 84 65 42 ALA CB C 18.969 0.300 1 85 65 42 ALA N N 121.419 0.300 1 86 66 43 GLU H H 8.257 0.020 1 87 66 43 GLU CA C 56.044 0.300 1 88 66 43 GLU CB C 29.660 0.300 1 89 66 43 GLU N N 121.343 0.300 1 90 67 44 VAL H H 8.210 0.020 1 91 67 44 VAL C C 176.909 0.300 1 92 67 44 VAL CA C 60.259 0.300 1 93 67 44 VAL CB C 32.351 0.300 1 94 67 44 VAL N N 123.579 0.300 1 95 68 45 THR H H 8.813 0.020 1 96 68 45 THR C C 173.529 0.300 1 97 68 45 THR CA C 60.474 0.300 1 98 68 45 THR CB C 69.390 0.300 1 99 68 45 THR N N 121.552 0.300 1 100 69 46 GLY H H 8.223 0.020 1 101 69 46 GLY C C 173.400 0.300 1 102 69 46 GLY CA C 43.998 0.300 1 103 69 46 GLY N N 110.231 0.300 1 104 70 47 ASN H H 7.902 0.020 1 105 70 47 ASN C C 173.060 0.300 1 106 70 47 ASN CA C 51.978 0.300 1 107 70 47 ASN CB C 38.925 0.300 1 108 70 47 ASN N N 118.818 0.300 1 109 71 48 SER H H 8.246 0.020 1 110 71 48 SER CA C 54.521 0.300 1 111 71 48 SER CB C 62.500 0.300 1 112 71 48 SER N N 113.400 0.300 1 113 72 49 PRO C C 175.198 0.300 1 114 72 49 PRO CA C 62.183 0.300 1 115 72 49 PRO CB C 31.704 0.300 1 116 73 50 ARG H H 8.395 0.020 1 117 73 50 ARG C C 175.391 0.300 1 118 73 50 ARG CA C 55.089 0.300 1 119 73 50 ARG CB C 29.868 0.300 1 120 73 50 ARG N N 120.046 0.300 1 121 74 51 LEU H H 8.502 0.020 1 122 74 51 LEU C C 174.858 0.300 1 123 74 51 LEU CA C 53.011 0.300 1 124 74 51 LEU CB C 44.773 0.300 1 125 74 51 LEU N N 124.294 0.300 1 126 75 52 ASP H H 8.623 0.020 1 127 75 52 ASP C C 175.566 0.300 1 128 75 52 ASP CA C 54.017 0.300 1 129 75 52 ASP CB C 40.698 0.300 1 130 75 52 ASP N N 123.477 0.300 1 131 76 53 VAL H H 8.174 0.020 1 132 76 53 VAL C C 174.057 0.300 1 133 76 53 VAL CA C 58.881 0.300 1 134 76 53 VAL CB C 36.026 0.300 1 135 76 53 VAL N N 117.031 0.300 1 136 77 54 ALA H H 8.899 0.020 1 137 77 54 ALA CA C 50.247 0.300 1 138 77 54 ALA CB C 20.899 0.300 1 139 77 54 ALA N N 123.538 0.300 1 140 78 55 LEU H H 8.483 0.020 1 141 78 55 LEU CA C 53.198 0.300 1 142 78 55 LEU CB C 43.117 0.300 1 143 78 55 LEU N N 123.992 0.300 1 144 79 56 ASP H H 8.208 0.020 1 145 79 56 ASP CA C 52.300 0.300 1 146 79 56 ASP CB C 41.126 0.300 1 147 79 56 ASP N N 126.151 0.300 1 148 80 57 GLU H H 8.330 0.020 1 149 80 57 GLU C C 176.795 0.300 1 150 80 57 GLU CA C 57.738 0.300 1 151 80 57 GLU CB C 28.315 0.300 1 152 80 57 GLU N N 116.124 0.300 1 153 81 58 SER H H 8.187 0.020 1 154 81 58 SER C C 173.969 0.300 1 155 81 58 SER CA C 57.845 0.300 1 156 81 58 SER CB C 63.448 0.300 1 157 81 58 SER N N 113.570 0.300 1 158 82 59 GLY H H 7.899 0.020 1 159 82 59 GLY CA C 45.673 0.300 1 160 82 59 GLY N N 108.526 0.300 1 161 83 60 ASP H H 7.751 0.020 1 162 83 60 ASP CA C 52.982 0.300 1 163 83 60 ASP CB C 41.016 0.300 1 164 83 60 ASP N N 118.802 0.300 1 165 84 61 PHE H H 9.307 0.020 1 166 84 61 PHE CA C 57.241 0.300 1 167 84 61 PHE CB C 41.302 0.300 1 168 84 61 PHE N N 123.279 0.300 1 169 85 62 SER H H 8.941 0.020 1 170 85 62 SER C C 173.420 0.300 1 171 85 62 SER CA C 56.511 0.300 1 172 85 62 SER CB C 65.115 0.300 1 173 85 62 SER N N 113.098 0.300 1 174 86 63 LEU H H 8.730 0.020 1 175 86 63 LEU C C 177.357 0.300 1 176 86 63 LEU CA C 54.787 0.300 1 177 86 63 LEU CB C 41.484 0.300 1 178 86 63 LEU N N 122.252 0.300 1 179 87 64 VAL H H 8.041 0.020 1 180 87 64 VAL C C 176.012 0.300 1 181 87 64 VAL CA C 62.164 0.300 1 182 87 64 VAL CB C 32.002 0.300 1 183 87 64 VAL N N 123.586 0.300 1 184 88 65 GLU H H 8.506 0.020 1 185 88 65 GLU CA C 55.526 0.300 1 186 88 65 GLU CB C 29.833 0.300 1 187 88 65 GLU N N 125.174 0.300 1 188 89 66 GLU C C 176.095 0.300 1 189 89 66 GLU CA C 55.995 0.300 1 190 89 66 GLU CB C 29.760 0.300 1 191 90 67 ASP H H 8.519 0.020 1 192 90 67 ASP C C 176.305 0.300 1 193 90 67 ASP CA C 53.937 0.300 1 194 90 67 ASP CB C 40.677 0.300 1 195 90 67 ASP N N 121.802 0.300 1 196 91 68 GLY H H 8.140 0.020 1 197 91 68 GLY CA C 44.041 0.300 1 198 91 68 GLY N N 108.904 0.300 1 199 93 70 PRO C C 176.998 0.300 1 200 93 70 PRO CA C 62.442 0.300 1 201 93 70 PRO CB C 30.965 0.300 1 202 94 71 MET H H 8.452 0.020 1 203 94 71 MET C C 176.049 0.300 1 204 94 71 MET CA C 54.927 0.300 1 205 94 71 MET CB C 31.926 0.300 1 206 94 71 MET N N 120.541 0.300 1 207 95 72 ARG H H 8.356 0.020 1 208 95 72 ARG C C 175.181 0.300 1 209 95 72 ARG CA C 55.429 0.300 1 210 95 72 ARG CB C 29.973 0.300 1 211 95 72 ARG N N 122.837 0.300 1 212 96 73 GLU H H 8.075 0.020 1 213 96 73 GLU CA C 57.551 0.300 1 214 96 73 GLU CB C 30.180 0.300 1 215 96 73 GLU N N 127.174 0.300 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D HNCO' 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 'NS3 fragment (1-177)' _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 3 GLY C C 173.712 0.300 1 2 2 3 GLY CA C 44.728 0.300 1 3 3 4 ALA H H 8.128 0.020 1 4 3 4 ALA C C 177.724 0.300 1 5 3 4 ALA CA C 51.803 0.300 1 6 3 4 ALA CB C 18.330 0.300 1 7 3 4 ALA N N 123.614 0.300 1 8 4 5 LEU H H 8.064 0.020 1 9 4 5 LEU C C 176.960 0.300 1 10 4 5 LEU CA C 54.928 0.300 1 11 4 5 LEU CB C 41.102 0.300 1 12 4 5 LEU N N 120.488 0.300 1 13 5 6 TRP H H 7.652 0.020 1 14 5 6 TRP C C 175.611 0.300 1 15 5 6 TRP CA C 56.265 0.300 1 16 5 6 TRP CB C 28.935 0.300 1 17 5 6 TRP N N 118.740 0.300 1 18 6 7 ASP H H 8.094 0.020 1 19 6 7 ASP C C 175.459 0.300 1 20 6 7 ASP CA C 53.586 0.300 1 21 6 7 ASP CB C 40.420 0.300 1 22 6 7 ASP N N 121.477 0.300 1 23 7 8 VAL H H 7.906 0.020 1 24 7 8 VAL CA C 59.338 0.300 1 25 7 8 VAL CB C 32.105 0.300 1 26 7 8 VAL N N 121.096 0.300 1 27 8 9 PRO C C 176.238 0.300 1 28 8 9 PRO CA C 62.426 0.300 1 29 8 9 PRO CB C 31.144 0.300 1 30 9 10 ALA H H 8.339 0.020 1 31 9 10 ALA CA C 49.896 0.300 1 32 9 10 ALA CB C 17.115 0.300 1 33 9 10 ALA N N 125.193 0.300 1 34 12 13 GLU C C 176.170 0.300 1 35 12 13 GLU CA C 55.786 0.300 1 36 12 13 GLU CB C 29.381 0.300 1 37 13 14 VAL H H 8.260 0.020 1 38 13 14 VAL C C 175.995 0.300 1 39 13 14 VAL CA C 61.792 0.300 1 40 13 14 VAL CB C 32.310 0.300 1 41 13 14 VAL N N 122.294 0.300 1 42 14 15 LYS H H 8.446 0.020 1 43 14 15 LYS C C 176.253 0.300 1 44 14 15 LYS CA C 55.295 0.300 1 45 14 15 LYS CB C 32.114 0.300 1 46 14 15 LYS N N 125.746 0.300 1 47 15 16 LYS H H 8.488 0.020 1 48 15 16 LYS C C 177.381 0.300 1 49 15 16 LYS CA C 56.070 0.300 1 50 15 16 LYS CB C 32.137 0.300 1 51 15 16 LYS N N 123.574 0.300 1 52 16 17 GLY H H 8.352 0.020 1 53 16 17 GLY C C 172.883 0.300 1 54 16 17 GLY CA C 44.368 0.300 1 55 16 17 GLY N N 109.981 0.300 1 56 17 18 GLU H H 7.796 0.020 1 57 17 18 GLU C C 177.447 0.300 1 58 17 18 GLU CA C 56.279 0.300 1 59 17 18 GLU CB C 29.317 0.300 1 60 17 18 GLU N N 120.461 0.300 1 61 18 19 THR H H 8.471 0.020 1 62 18 19 THR C C 174.209 0.300 1 63 18 19 THR CA C 60.049 0.300 1 64 18 19 THR CB C 68.696 0.300 1 65 18 19 THR N N 113.731 0.300 1 66 19 20 THR H H 7.744 0.020 1 67 19 20 THR C C 175.873 0.300 1 68 19 20 THR CA C 62.307 0.300 1 69 19 20 THR CB C 68.956 0.300 1 70 19 20 THR N N 116.524 0.300 1 71 20 21 ASP H H 8.933 0.020 1 72 20 21 ASP C C 176.915 0.300 1 73 20 21 ASP CA C 55.078 0.300 1 74 20 21 ASP CB C 40.037 0.300 1 75 20 21 ASP N N 126.661 0.300 1 76 21 22 GLY H H 8.753 0.020 1 77 21 22 GLY C C 171.561 0.300 1 78 21 22 GLY CA C 44.881 0.300 1 79 21 22 GLY N N 106.814 0.300 1 80 22 23 VAL H H 8.683 0.020 1 81 22 23 VAL CA C 59.018 0.300 1 82 22 23 VAL CB C 33.720 0.300 1 83 22 23 VAL N N 118.473 0.300 1 84 26 27 MET C C 175.675 0.300 1 85 26 27 MET CA C 51.357 0.300 1 86 26 27 MET CB C 32.078 0.300 1 87 27 28 THR H H 8.866 0.020 1 88 27 28 THR C C 173.615 0.300 1 89 27 28 THR CA C 59.326 0.300 1 90 27 28 THR CB C 70.641 0.300 1 91 27 28 THR N N 111.599 0.300 1 92 28 29 ARG H H 8.664 0.020 1 93 28 29 ARG C C 175.586 0.300 1 94 28 29 ARG CA C 56.017 0.300 1 95 28 29 ARG CB C 30.400 0.300 1 96 28 29 ARG N N 125.810 0.300 1 97 29 30 ARG H H 8.268 0.020 1 98 29 30 ARG CA C 54.276 0.300 1 99 29 30 ARG CB C 30.751 0.300 1 100 29 30 ARG N N 124.866 0.300 1 101 30 31 LEU C C 178.177 0.300 1 102 30 31 LEU CA C 57.653 0.300 1 103 30 31 LEU CB C 40.131 0.300 1 104 31 32 LEU H H 8.040 0.020 1 105 31 32 LEU C C 176.868 0.300 1 106 31 32 LEU CA C 54.415 0.300 1 107 31 32 LEU CB C 40.610 0.300 1 108 31 32 LEU N N 116.412 0.300 1 109 32 33 GLY H H 7.715 0.020 1 110 32 33 GLY C C 173.031 0.300 1 111 32 33 GLY CA C 44.551 0.300 1 112 32 33 GLY N N 108.065 0.300 1 113 33 34 SER H H 8.602 0.020 1 114 33 34 SER C C 173.726 0.300 1 115 33 34 SER CA C 57.389 0.300 1 116 33 34 SER CB C 65.226 0.300 1 117 33 34 SER N N 116.776 0.300 1 118 34 35 THR H H 8.748 0.020 1 119 34 35 THR C C 172.404 0.300 1 120 34 35 THR CA C 60.671 0.300 1 121 34 35 THR CB C 71.412 0.300 1 122 34 35 THR N N 117.673 0.300 1 123 35 36 GLN H H 8.972 0.020 1 124 35 36 GLN C C 175.515 0.300 1 125 35 36 GLN CA C 55.790 0.300 1 126 35 36 GLN CB C 28.874 0.300 1 127 35 36 GLN N N 127.336 0.300 1 128 36 37 VAL H H 8.927 0.020 1 129 36 37 VAL CA C 60.734 0.300 1 130 36 37 VAL CB C 32.062 0.300 1 131 36 37 VAL N N 121.045 0.300 1 132 37 38 GLY C C 170.427 0.300 1 133 37 38 GLY CA C 45.858 0.300 1 134 38 39 VAL H H 8.721 0.020 1 135 38 39 VAL CA C 59.981 0.300 1 136 38 39 VAL CB C 36.958 0.300 1 137 38 39 VAL N N 122.292 0.300 1 138 40 41 VAL CA C 60.460 0.300 1 139 41 42 MET H H 9.907 0.020 1 140 41 42 MET CA C 52.980 0.300 1 141 41 42 MET N N 133.618 0.300 1 142 42 43 GLN H H 9.321 0.020 1 143 42 43 GLN C C 174.654 0.300 1 144 42 43 GLN CA C 56.261 0.300 1 145 42 43 GLN CB C 31.957 0.300 1 146 42 43 GLN N N 128.985 0.300 1 147 43 44 GLU H H 9.441 0.020 1 148 43 44 GLU C C 175.882 0.300 1 149 43 44 GLU CA C 56.989 0.300 1 150 43 44 GLU CB C 27.387 0.300 1 151 43 44 GLU N N 124.796 0.300 1 152 44 45 GLY H H 9.300 0.020 1 153 44 45 GLY CA C 44.971 0.300 1 154 44 45 GLY N N 104.332 0.300 1 155 49 50 MET C C 177.416 0.300 1 156 49 50 MET CA C 54.188 0.300 1 157 50 51 TRP H H 7.131 0.020 1 158 50 51 TRP C C 178.808 0.300 1 159 50 51 TRP CA C 60.695 0.300 1 160 50 51 TRP N N 124.877 0.300 1 161 51 52 HIS H H 10.389 0.020 1 162 51 52 HIS C C 175.346 0.300 1 163 51 52 HIS CA C 58.730 0.300 1 164 51 52 HIS CB C 26.871 0.300 1 165 51 52 HIS N N 113.414 0.300 1 166 52 53 VAL H H 7.022 0.020 1 167 52 53 VAL C C 175.529 0.300 1 168 52 53 VAL CA C 64.851 0.300 1 169 52 53 VAL CB C 30.795 0.300 1 170 52 53 VAL N N 119.510 0.300 1 171 53 54 THR H H 6.374 0.020 1 172 53 54 THR C C 175.858 0.300 1 173 53 54 THR CA C 59.760 0.300 1 174 53 54 THR CB C 70.022 0.300 1 175 53 54 THR N N 101.278 0.300 1 176 54 55 LYS H H 9.158 0.020 1 177 54 55 LYS C C 175.687 0.300 1 178 54 55 LYS CA C 55.597 0.300 1 179 54 55 LYS CB C 28.530 0.300 1 180 54 55 LYS N N 121.798 0.300 1 181 55 56 GLY H H 7.025 0.020 1 182 55 56 GLY C C 173.000 0.300 1 183 55 56 GLY CA C 44.700 0.300 1 184 55 56 GLY N N 101.427 0.300 1 185 56 57 ALA H H 7.343 0.020 1 186 56 57 ALA C C 177.791 0.300 1 187 56 57 ALA CA C 51.564 0.300 1 188 56 57 ALA CB C 18.860 0.300 1 189 56 57 ALA N N 121.098 0.300 1 190 57 58 ALA H H 8.608 0.020 1 191 57 58 ALA C C 175.847 0.300 1 192 57 58 ALA CA C 52.694 0.300 1 193 57 58 ALA CB C 18.019 0.300 1 194 57 58 ALA N N 123.197 0.300 1 195 58 59 LEU H H 8.195 0.020 1 196 58 59 LEU C C 176.665 0.300 1 197 58 59 LEU CA C 51.726 0.300 1 198 58 59 LEU CB C 45.112 0.300 1 199 58 59 LEU N N 116.489 0.300 1 200 59 60 ARG H H 8.611 0.020 1 201 59 60 ARG C C 175.268 0.300 1 202 59 60 ARG CA C 55.396 0.300 1 203 59 60 ARG CB C 29.670 0.300 1 204 59 60 ARG N N 122.140 0.300 1 205 60 61 SER H H 7.988 0.020 1 206 60 61 SER C C 175.345 0.300 1 207 60 61 SER CA C 55.271 0.300 1 208 60 61 SER CB C 62.431 0.300 1 209 60 61 SER N N 117.020 0.300 1 210 61 62 GLY H H 9.398 0.020 1 211 61 62 GLY C C 174.952 0.300 1 212 61 62 GLY CA C 46.529 0.300 1 213 61 62 GLY N N 118.503 0.300 1 214 62 63 GLU H H 9.076 0.020 1 215 62 63 GLU C C 176.538 0.300 1 216 62 63 GLU CA C 55.893 0.300 1 217 62 63 GLU CB C 29.095 0.300 1 218 62 63 GLU N N 125.522 0.300 1 219 63 64 GLY H H 7.864 0.020 1 220 63 64 GLY C C 172.153 0.300 1 221 63 64 GLY CA C 43.888 0.300 1 222 63 64 GLY N N 107.047 0.300 1 223 64 65 ARG H H 8.483 0.020 1 224 64 65 ARG C C 174.906 0.300 1 225 64 65 ARG CA C 54.488 0.300 1 226 64 65 ARG CB C 32.845 0.300 1 227 64 65 ARG N N 121.122 0.300 1 228 65 66 LEU H H 9.629 0.020 1 229 65 66 LEU C C 175.069 0.300 1 230 65 66 LEU CA C 53.153 0.300 1 231 65 66 LEU CB C 41.282 0.300 1 232 65 66 LEU N N 125.797 0.300 1 233 66 67 ASP H H 8.716 0.020 1 234 66 67 ASP CA C 51.712 0.300 1 235 66 67 ASP CB C 41.160 0.300 1 236 66 67 ASP N N 123.285 0.300 1 237 67 68 PRO CA C 62.698 0.300 1 238 67 68 PRO CB C 29.936 0.300 1 239 68 69 TYR H H 9.649 0.020 1 240 68 69 TYR CA C 58.685 0.300 1 241 68 69 TYR CB C 41.977 0.300 1 242 68 69 TYR N N 124.763 0.300 1 243 69 70 TRP H H 8.077 0.020 1 244 69 70 TRP C C 173.020 0.300 1 245 69 70 TRP CA C 56.350 0.300 1 246 69 70 TRP CB C 30.648 0.300 1 247 69 70 TRP N N 120.832 0.300 1 248 70 71 GLY H H 6.980 0.020 1 249 70 71 GLY C C 170.310 0.300 1 250 70 71 GLY CA C 45.170 0.300 1 251 70 71 GLY N N 111.559 0.300 1 252 71 72 ASP H H 7.876 0.020 1 253 71 72 ASP C C 175.826 0.300 1 254 71 72 ASP CA C 52.838 0.300 1 255 71 72 ASP CB C 43.878 0.300 1 256 71 72 ASP N N 117.797 0.300 1 257 72 73 VAL H H 8.125 0.020 1 258 72 73 VAL C C 176.595 0.300 1 259 72 73 VAL CA C 64.778 0.300 1 260 72 73 VAL CB C 30.886 0.300 1 261 72 73 VAL N N 125.651 0.300 1 262 73 74 LYS H H 7.606 0.020 1 263 73 74 LYS CA C 58.770 0.300 1 264 73 74 LYS CB C 31.210 0.300 1 265 73 74 LYS N N 120.356 0.300 1 266 74 75 GLN H H 7.686 0.020 1 267 74 75 GLN C C 176.012 0.300 1 268 74 75 GLN CA C 56.382 0.300 1 269 74 75 GLN CB C 29.182 0.300 1 270 74 75 GLN N N 112.884 0.300 1 271 75 76 ASP H H 7.845 0.020 1 272 75 76 ASP C C 175.138 0.300 1 273 75 76 ASP CA C 54.225 0.300 1 274 75 76 ASP CB C 37.632 0.300 1 275 75 76 ASP N N 115.346 0.300 1 276 76 77 LEU H H 7.695 0.020 1 277 76 77 LEU CA C 53.452 0.300 1 278 76 77 LEU CB C 47.992 0.300 1 279 76 77 LEU N N 115.715 0.300 1 280 77 78 VAL CA C 59.319 0.300 1 281 78 79 SER H H 10.217 0.020 1 282 78 79 SER CA C 56.319 0.300 1 283 78 79 SER N N 121.103 0.300 1 284 79 80 TYR C C 176.453 0.300 1 285 79 80 TYR CA C 57.171 0.300 1 286 79 80 TYR CB C 40.738 0.300 1 287 80 81 CYS H H 8.183 0.020 1 288 80 81 CYS C C 173.218 0.300 1 289 80 81 CYS CA C 61.308 0.300 1 290 80 81 CYS CB C 26.464 0.300 1 291 80 81 CYS N N 110.878 0.300 1 292 81 82 GLY H H 7.239 0.020 1 293 81 82 GLY C C 167.915 0.300 1 294 81 82 GLY CA C 43.951 0.300 1 295 81 82 GLY N N 107.295 0.300 1 296 82 83 PRO C C 172.625 0.300 1 297 82 83 PRO CA C 61.605 0.300 1 298 82 83 PRO CB C 31.908 0.300 1 299 83 84 TRP H H 7.813 0.020 1 300 83 84 TRP C C 177.977 0.300 1 301 83 84 TRP CA C 59.135 0.300 1 302 83 84 TRP CB C 28.454 0.300 1 303 83 84 TRP N N 117.454 0.300 1 304 84 85 LYS H H 10.925 0.020 1 305 84 85 LYS C C 177.096 0.300 1 306 84 85 LYS CA C 54.320 0.300 1 307 84 85 LYS CB C 33.180 0.300 1 308 84 85 LYS N N 127.658 0.300 1 309 85 86 LEU H H 5.706 0.020 1 310 85 86 LEU CA C 54.549 0.300 1 311 85 86 LEU CB C 38.549 0.300 1 312 85 86 LEU N N 117.912 0.300 1 313 86 87 ASP H H 8.239 0.020 1 314 86 87 ASP CA C 52.844 0.300 1 315 86 87 ASP CB C 41.637 0.300 1 316 86 87 ASP N N 121.616 0.300 1 317 87 88 ALA H H 8.343 0.020 1 318 87 88 ALA C C 175.111 0.300 1 319 87 88 ALA CA C 52.457 0.300 1 320 87 88 ALA CB C 18.938 0.300 1 321 87 88 ALA N N 125.937 0.300 1 322 88 89 ALA H H 8.240 0.020 1 323 88 89 ALA C C 178.683 0.300 1 324 88 89 ALA CA C 49.254 0.300 1 325 88 89 ALA CB C 22.101 0.300 1 326 88 89 ALA N N 120.139 0.300 1 327 89 90 TRP H H 9.382 0.020 1 328 89 90 TRP C C 176.722 0.300 1 329 89 90 TRP CA C 56.828 0.300 1 330 89 90 TRP CB C 27.576 0.300 1 331 89 90 TRP N N 123.346 0.300 1 332 90 91 ASP H H 8.422 0.020 1 333 90 91 ASP CA C 53.890 0.300 1 334 90 91 ASP CB C 39.461 0.300 1 335 90 91 ASP N N 129.426 0.300 1 336 91 92 GLY C C 173.358 0.300 1 337 91 92 GLY CA C 43.819 0.300 1 338 92 93 LEU H H 7.899 0.020 1 339 92 93 LEU C C 177.104 0.300 1 340 92 93 LEU CA C 55.484 0.300 1 341 92 93 LEU CB C 46.152 0.300 1 342 92 93 LEU N N 118.848 0.300 1 343 93 94 SER H H 9.865 0.020 1 344 93 94 SER C C 174.663 0.300 1 345 93 94 SER CA C 59.155 0.300 1 346 93 94 SER CB C 64.242 0.300 1 347 93 94 SER N N 117.563 0.300 1 348 94 95 GLU H H 8.856 0.020 1 349 94 95 GLU C C 175.586 0.300 1 350 94 95 GLU CA C 57.400 0.300 1 351 94 95 GLU CB C 30.061 0.300 1 352 94 95 GLU N N 118.939 0.300 1 353 95 96 VAL H H 8.948 0.020 1 354 95 96 VAL C C 174.919 0.300 1 355 95 96 VAL CA C 58.124 0.300 1 356 95 96 VAL CB C 33.838 0.300 1 357 95 96 VAL N N 111.639 0.300 1 358 96 97 GLN H H 8.775 0.020 1 359 96 97 GLN C C 175.626 0.300 1 360 96 97 GLN CA C 53.131 0.300 1 361 96 97 GLN CB C 29.791 0.300 1 362 96 97 GLN N N 115.140 0.300 1 363 97 98 LEU H H 9.132 0.020 1 364 97 98 LEU C C 173.858 0.300 1 365 97 98 LEU CA C 53.107 0.300 1 366 97 98 LEU CB C 43.246 0.300 1 367 97 98 LEU N N 123.598 0.300 1 368 98 99 LEU H H 8.705 0.020 1 369 98 99 LEU C C 173.607 0.300 1 370 98 99 LEU CA C 53.042 0.300 1 371 98 99 LEU CB C 39.577 0.300 1 372 98 99 LEU N N 133.494 0.300 1 373 99 100 ALA H H 7.971 0.020 1 374 99 100 ALA C C 177.339 0.300 1 375 99 100 ALA CA C 51.307 0.300 1 376 99 100 ALA CB C 17.650 0.300 1 377 99 100 ALA N N 122.239 0.300 1 378 100 101 VAL H H 7.109 0.020 1 379 100 101 VAL CA C 58.373 0.300 1 380 100 101 VAL CB C 29.766 0.300 1 381 100 101 VAL N N 121.563 0.300 1 382 102 103 PRO C C 178.170 0.300 1 383 102 103 PRO CA C 62.247 0.300 1 384 102 103 PRO CB C 30.760 0.300 1 385 103 104 GLY H H 9.022 0.020 1 386 103 104 GLY C C 173.085 0.300 1 387 103 104 GLY CA C 45.591 0.300 1 388 103 104 GLY N N 112.084 0.300 1 389 104 105 GLU H H 7.666 0.020 1 390 104 105 GLU C C 175.307 0.300 1 391 104 105 GLU CA C 53.480 0.300 1 392 104 105 GLU CB C 33.142 0.300 1 393 104 105 GLU N N 117.975 0.300 1 394 105 106 ARG H H 8.410 0.020 1 395 105 106 ARG C C 174.957 0.300 1 396 105 106 ARG CA C 55.398 0.300 1 397 105 106 ARG CB C 29.809 0.300 1 398 105 106 ARG N N 119.791 0.300 1 399 106 107 ALA H H 8.185 0.020 1 400 106 107 ALA C C 177.479 0.300 1 401 106 107 ALA CA C 51.483 0.300 1 402 106 107 ALA CB C 18.351 0.300 1 403 106 107 ALA N N 122.085 0.300 1 404 107 108 LYS H H 8.851 0.020 1 405 107 108 LYS C C 172.919 0.300 1 406 107 108 LYS CA C 54.906 0.300 1 407 107 108 LYS CB C 35.109 0.300 1 408 107 108 LYS N N 121.997 0.300 1 409 108 109 ASN H H 8.395 0.020 1 410 108 109 ASN C C 174.158 0.300 1 411 108 109 ASN CA C 52.648 0.300 1 412 108 109 ASN CB C 38.599 0.300 1 413 108 109 ASN N N 121.903 0.300 1 414 109 110 ILE H H 8.952 0.020 1 415 109 110 ILE C C 173.876 0.300 1 416 109 110 ILE CA C 58.978 0.300 1 417 109 110 ILE CB C 39.776 0.300 1 418 109 110 ILE N N 122.205 0.300 1 419 110 111 GLN H H 9.196 0.020 1 420 110 111 GLN C C 173.433 0.300 1 421 110 111 GLN CA C 54.152 0.300 1 422 110 111 GLN CB C 29.988 0.300 1 423 110 111 GLN N N 129.171 0.300 1 424 111 112 THR H H 8.850 0.020 1 425 111 112 THR C C 170.644 0.300 1 426 111 112 THR CA C 60.405 0.300 1 427 111 112 THR CB C 69.552 0.300 1 428 111 112 THR N N 117.241 0.300 1 429 112 113 LEU H H 8.150 0.020 1 430 112 113 LEU CA C 50.810 0.300 1 431 112 113 LEU CB C 41.751 0.300 1 432 112 113 LEU N N 128.749 0.300 1 433 113 114 PRO C C 177.336 0.300 1 434 113 114 PRO CA C 62.794 0.300 1 435 113 114 PRO CB C 30.151 0.300 1 436 114 115 GLY H H 8.457 0.020 1 437 114 115 GLY C C 172.646 0.300 1 438 114 115 GLY CA C 42.892 0.300 1 439 114 115 GLY N N 106.363 0.300 1 440 115 116 ILE H H 8.450 0.020 1 441 115 116 ILE C C 175.665 0.300 1 442 115 116 ILE CA C 58.818 0.300 1 443 115 116 ILE CB C 42.957 0.300 1 444 115 116 ILE N N 115.734 0.300 1 445 116 117 PHE H H 9.500 0.020 1 446 116 117 PHE C C 174.807 0.300 1 447 116 117 PHE CA C 52.238 0.300 1 448 116 117 PHE CB C 38.059 0.300 1 449 116 117 PHE N N 123.363 0.300 1 450 117 118 LYS H H 9.320 0.020 1 451 117 118 LYS C C 176.431 0.300 1 452 117 118 LYS CA C 55.113 0.300 1 453 117 118 LYS CB C 30.655 0.300 1 454 117 118 LYS N N 124.977 0.300 1 455 118 119 THR H H 7.907 0.020 1 456 118 119 THR C C 176.619 0.300 1 457 118 119 THR CA C 59.160 0.300 1 458 118 119 THR CB C 72.715 0.300 1 459 118 119 THR N N 115.128 0.300 1 460 119 120 LYS H H 9.196 0.020 1 461 119 120 LYS C C 176.540 0.300 1 462 119 120 LYS CA C 57.921 0.300 1 463 119 120 LYS CB C 30.696 0.300 1 464 119 120 LYS N N 120.663 0.300 1 465 120 121 ASP H H 7.911 0.020 1 466 120 121 ASP C C 175.062 0.300 1 467 120 121 ASP CA C 53.850 0.300 1 468 120 121 ASP CB C 41.772 0.300 1 469 120 121 ASP N N 116.769 0.300 1 470 121 122 GLY H H 7.428 0.020 1 471 121 122 GLY C C 173.618 0.300 1 472 121 122 GLY CA C 43.797 0.300 1 473 121 122 GLY N N 108.263 0.300 1 474 122 123 ASP H H 8.684 0.020 1 475 122 123 ASP C C 176.733 0.300 1 476 122 123 ASP CA C 53.677 0.300 1 477 122 123 ASP CB C 41.048 0.300 1 478 122 123 ASP N N 122.593 0.300 1 479 123 124 ILE H H 9.314 0.020 1 480 123 124 ILE C C 175.449 0.300 1 481 123 124 ILE CA C 59.751 0.300 1 482 123 124 ILE CB C 41.340 0.300 1 483 123 124 ILE N N 122.872 0.300 1 484 124 125 GLY H H 9.477 0.020 1 485 124 125 GLY C C 171.686 0.300 1 486 124 125 GLY CA C 46.414 0.300 1 487 124 125 GLY N N 112.212 0.300 1 488 125 126 ALA H H 7.588 0.020 1 489 125 126 ALA C C 175.890 0.300 1 490 125 126 ALA CA C 49.978 0.300 1 491 125 126 ALA CB C 20.851 0.300 1 492 125 126 ALA N N 123.515 0.300 1 493 126 127 VAL H H 9.156 0.020 1 494 126 127 VAL C C 174.292 0.300 1 495 126 127 VAL CA C 57.832 0.300 1 496 126 127 VAL CB C 33.272 0.300 1 497 126 127 VAL N N 112.764 0.300 1 498 127 128 ALA H H 9.561 0.020 1 499 127 128 ALA C C 175.025 0.300 1 500 127 128 ALA CA C 49.729 0.300 1 501 127 128 ALA CB C 16.979 0.300 1 502 127 128 ALA N N 134.679 0.300 1 503 128 129 LEU H H 7.066 0.020 1 504 128 129 LEU C C 175.793 0.300 1 505 128 129 LEU CA C 52.943 0.300 1 506 128 129 LEU CB C 45.509 0.300 1 507 128 129 LEU N N 118.211 0.300 1 508 129 130 ASP H H 8.965 0.020 1 509 129 130 ASP C C 172.533 0.300 1 510 129 130 ASP CA C 54.522 0.300 1 511 129 130 ASP CB C 42.567 0.300 1 512 129 130 ASP N N 126.905 0.300 1 513 130 131 TYR H H 7.427 0.020 1 514 130 131 TYR CA C 57.024 0.300 1 515 130 131 TYR CB C 39.664 0.300 1 516 130 131 TYR N N 123.681 0.300 1 517 131 132 PRO C C 177.940 0.300 1 518 131 132 PRO CA C 61.952 0.300 1 519 131 132 PRO CB C 32.174 0.300 1 520 132 133 ALA H H 8.524 0.020 1 521 132 133 ALA C C 180.238 0.300 1 522 132 133 ALA CA C 53.985 0.300 1 523 132 133 ALA CB C 17.200 0.300 1 524 132 133 ALA N N 124.590 0.300 1 525 133 134 GLY H H 8.933 0.020 1 526 133 134 GLY CA C 45.719 0.300 1 527 133 134 GLY N N 105.706 0.300 1 528 134 135 THR H H 8.487 0.020 1 529 134 135 THR CA C 62.630 0.300 1 530 134 135 THR CB C 68.436 0.300 1 531 134 135 THR N N 115.108 0.300 1 532 135 136 SER H H 8.415 0.020 1 533 135 136 SER C C 170.394 0.300 1 534 135 136 SER CA C 58.540 0.300 1 535 135 136 SER CB C 64.213 0.300 1 536 135 136 SER N N 120.004 0.300 1 537 136 137 GLY H H 10.202 0.020 1 538 136 137 GLY C C 172.326 0.300 1 539 136 137 GLY CA C 44.001 0.300 1 540 136 137 GLY N N 112.359 0.300 1 541 137 138 SER H H 7.822 0.020 1 542 137 138 SER CA C 58.527 0.300 1 543 137 138 SER CB C 62.910 0.300 1 544 137 138 SER N N 115.634 0.300 1 545 138 139 PRO C C 173.603 0.300 1 546 138 139 PRO CA C 62.072 0.300 1 547 138 139 PRO CB C 32.425 0.300 1 548 139 140 ILE H H 8.601 0.020 1 549 139 140 ILE C C 174.678 0.300 1 550 139 140 ILE CA C 58.931 0.300 1 551 139 140 ILE CB C 37.866 0.300 1 552 139 140 ILE N N 120.321 0.300 1 553 140 141 LEU H H 9.994 0.020 1 554 140 141 LEU C C 177.697 0.300 1 555 140 141 LEU CA C 53.281 0.300 1 556 140 141 LEU CB C 45.561 0.300 1 557 140 141 LEU N N 127.031 0.300 1 558 141 142 ASP H H 8.561 0.020 1 559 141 142 ASP C C 174.634 0.300 1 560 141 142 ASP CA C 51.393 0.300 1 561 141 142 ASP CB C 42.349 0.300 1 562 141 142 ASP N N 117.402 0.300 1 563 142 143 LYS H H 8.070 0.020 1 564 142 143 LYS C C 177.364 0.300 1 565 142 143 LYS CA C 56.532 0.300 1 566 142 143 LYS CB C 30.154 0.300 1 567 142 143 LYS N N 115.221 0.300 1 568 143 144 CYS H H 7.917 0.020 1 569 143 144 CYS C C 175.155 0.300 1 570 143 144 CYS CA C 57.603 0.300 1 571 143 144 CYS CB C 30.396 0.300 1 572 143 144 CYS N N 118.070 0.300 1 573 144 145 GLY H H 8.998 0.020 1 574 144 145 GLY C C 173.069 0.300 1 575 144 145 GLY CA C 45.217 0.300 1 576 144 145 GLY N N 110.408 0.300 1 577 145 146 ARG H H 8.221 0.020 1 578 145 146 ARG C C 176.057 0.300 1 579 145 146 ARG CA C 54.744 0.300 1 580 145 146 ARG CB C 29.501 0.300 1 581 145 146 ARG N N 119.001 0.300 1 582 146 147 VAL H H 8.571 0.020 1 583 146 147 VAL C C 176.521 0.300 1 584 146 147 VAL CA C 62.579 0.300 1 585 146 147 VAL CB C 30.236 0.300 1 586 146 147 VAL N N 119.599 0.300 1 587 147 148 ILE H H 9.069 0.020 1 588 147 148 ILE C C 174.097 0.300 1 589 147 148 ILE CA C 60.455 0.300 1 590 147 148 ILE CB C 37.263 0.300 1 591 147 148 ILE N N 122.638 0.300 1 592 148 149 GLY H H 7.412 0.020 1 593 148 149 GLY C C 170.143 0.300 1 594 148 149 GLY CA C 43.907 0.300 1 595 148 149 GLY N N 104.640 0.300 1 596 149 150 LEU H H 9.457 0.020 1 597 149 150 LEU C C 177.019 0.300 1 598 149 150 LEU CA C 52.835 0.300 1 599 149 150 LEU CB C 43.110 0.300 1 600 149 150 LEU N N 116.189 0.300 1 601 150 151 TYR H H 9.346 0.020 1 602 150 151 TYR C C 174.682 0.300 1 603 150 151 TYR CA C 57.227 0.300 1 604 150 151 TYR CB C 41.253 0.300 1 605 150 151 TYR N N 123.594 0.300 1 606 151 152 GLY H H 8.342 0.020 1 607 151 152 GLY CA C 44.918 0.300 1 608 151 152 GLY N N 112.749 0.300 1 609 152 153 ASN H H 8.264 0.020 1 610 152 153 ASN CA C 52.267 0.300 1 611 152 153 ASN CB C 38.710 0.300 1 612 152 153 ASN N N 119.525 0.300 1 613 153 154 GLY H H 8.529 0.020 1 614 153 154 GLY C C 171.730 0.300 1 615 153 154 GLY CA C 45.791 0.300 1 616 153 154 GLY N N 113.402 0.300 1 617 154 155 VAL H H 8.460 0.020 1 618 154 155 VAL C C 171.895 0.300 1 619 154 155 VAL CA C 58.500 0.300 1 620 154 155 VAL CB C 35.459 0.300 1 621 154 155 VAL N N 116.711 0.300 1 622 155 156 VAL H H 8.006 0.020 1 623 155 156 VAL CA C 60.989 0.300 1 624 155 156 VAL CB C 32.124 0.300 1 625 155 156 VAL N N 121.946 0.300 1 626 156 157 ILE H H 8.406 0.020 1 627 156 157 ILE C C 178.015 0.300 1 628 156 157 ILE CA C 60.723 0.300 1 629 156 157 ILE CB C 37.177 0.300 1 630 156 157 ILE N N 120.929 0.300 1 631 157 158 LYS H H 8.510 0.020 1 632 157 158 LYS C C 177.610 0.300 1 633 157 158 LYS CA C 59.231 0.300 1 634 157 158 LYS CB C 30.843 0.300 1 635 157 158 LYS N N 119.846 0.300 1 636 158 159 ASN H H 7.916 0.020 1 637 158 159 ASN C C 176.457 0.300 1 638 158 159 ASN CA C 52.446 0.300 1 639 158 159 ASN CB C 36.359 0.300 1 640 158 159 ASN N N 114.545 0.300 1 641 159 160 GLY H H 8.465 0.020 1 642 159 160 GLY C C 174.132 0.300 1 643 159 160 GLY CA C 44.722 0.300 1 644 159 160 GLY N N 108.199 0.300 1 645 160 161 SER H H 7.789 0.020 1 646 160 161 SER C C 171.391 0.300 1 647 160 161 SER CA C 58.393 0.300 1 648 160 161 SER CB C 63.730 0.300 1 649 160 161 SER N N 117.306 0.300 1 650 161 162 TYR H H 8.423 0.020 1 651 161 162 TYR C C 174.622 0.300 1 652 161 162 TYR CA C 57.544 0.300 1 653 161 162 TYR CB C 40.644 0.300 1 654 161 162 TYR N N 122.968 0.300 1 655 162 163 VAL H H 8.052 0.020 1 656 162 163 VAL C C 173.978 0.300 1 657 162 163 VAL CA C 59.978 0.300 1 658 162 163 VAL CB C 33.389 0.300 1 659 162 163 VAL N N 124.658 0.300 1 660 163 164 SER H H 8.330 0.020 1 661 163 164 SER C C 175.138 0.300 1 662 163 164 SER CA C 55.123 0.300 1 663 163 164 SER CB C 66.311 0.300 1 664 163 164 SER N N 116.224 0.300 1 665 164 165 ALA H H 8.985 0.020 1 666 164 165 ALA C C 179.891 0.300 1 667 164 165 ALA CA C 52.762 0.300 1 668 164 165 ALA CB C 18.214 0.300 1 669 164 165 ALA N N 129.348 0.300 1 670 165 166 ILE H H 8.360 0.020 1 671 165 166 ILE C C 174.672 0.300 1 672 165 166 ILE CA C 61.708 0.300 1 673 165 166 ILE CB C 35.503 0.300 1 674 165 166 ILE N N 124.886 0.300 1 675 166 167 THR H H 7.388 0.020 1 676 166 167 THR C C 172.634 0.300 1 677 166 167 THR CA C 64.042 0.300 1 678 166 167 THR CB C 68.287 0.300 1 679 166 167 THR N N 123.061 0.300 1 680 167 168 GLN H H 8.759 0.020 1 681 167 168 GLN C C 175.861 0.300 1 682 167 168 GLN CA C 52.057 0.300 1 683 167 168 GLN CB C 32.106 0.300 1 684 167 168 GLN N N 129.081 0.300 1 685 168 169 GLY H H 8.438 0.020 1 686 168 169 GLY C C 172.249 0.300 1 687 168 169 GLY CA C 43.648 0.300 1 688 168 169 GLY N N 115.576 0.300 1 689 169 170 LYS H H 8.014 0.020 1 690 169 170 LYS C C 175.499 0.300 1 691 169 170 LYS CA C 54.599 0.300 1 692 169 170 LYS CB C 32.898 0.300 1 693 169 170 LYS N N 121.464 0.300 1 694 170 171 ARG H H 8.643 0.020 1 695 170 171 ARG C C 176.189 0.300 1 696 170 171 ARG CA C 55.050 0.300 1 697 170 171 ARG CB C 29.824 0.300 1 698 170 171 ARG N N 125.137 0.300 1 699 171 172 GLU H H 8.593 0.020 1 700 171 172 GLU CA C 55.471 0.300 1 701 171 172 GLU CB C 29.862 0.300 1 702 171 172 GLU N N 125.385 0.300 1 703 172 173 GLU C C 176.352 0.300 1 704 172 173 GLU CA C 55.742 0.300 1 705 172 173 GLU CB C 29.587 0.300 1 706 173 174 GLU H H 8.594 0.020 1 707 173 174 GLU C C 176.389 0.300 1 708 173 174 GLU CA C 55.868 0.300 1 709 173 174 GLU CB C 29.551 0.300 1 710 173 174 GLU N N 122.565 0.300 1 711 174 175 THR H H 8.391 0.020 1 712 174 175 THR CA C 59.560 0.300 1 713 174 175 THR CB C 69.267 0.300 1 714 174 175 THR N N 119.027 0.300 1 715 175 176 PRO C C 176.888 0.300 1 716 175 176 PRO CA C 62.574 0.300 1 717 175 176 PRO CB C 31.148 0.300 1 718 176 177 VAL H H 8.337 0.020 1 719 176 177 VAL C C 175.477 0.300 1 720 176 177 VAL CA C 61.957 0.300 1 721 176 177 VAL CB C 32.087 0.300 1 722 176 177 VAL N N 120.841 0.300 1 723 177 178 GLU H H 7.961 0.020 1 724 177 178 GLU CA C 57.439 0.300 1 725 177 178 GLU CB C 30.461 0.300 1 726 177 178 GLU N N 128.941 0.300 1 stop_ save_