data_26933 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of unlinked NS2B-NS3 Protease of Zika Virus in complex with acetyl-lysine-arginine aldehyde ; _BMRB_accession_number 26933 _BMRB_flat_file_name bmr26933.str _Entry_type original _Submission_date 2016-11-04 _Accession_date 2016-11-04 _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 Wang 'Wei Ling' . . 6 Chen 'Ming Wei' . . 7 Liu Shuang . . 8 Hung Alvin . . 9 Keller 'Thomas H' . . 10 Luo Dahai . . 11 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" 191 "13C chemical shifts" 592 "15N chemical shifts" 191 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26873 'linked NS2B-NS3 Protease of Zika Virus after self-cleavage' 26927 'unlinked NS2B-NS3 Protease of Zika Virus in complex with acetyl-lysine-arginine' 26928 'unlinked NS2B-NS3 Protease of Zika Virus in complex without acetyl-lysine-arginine' stop_ _Original_release_date 2016-11-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Dynamics of Zika Virus NS2B-NS3 Protease Binding to Dipeptide Inhibitors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28689970 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' W. . 4 Loh 'Ying Ru' R. . 5 Wang Weiling . . 6 Liu Shuang . . 7 Chen 'Ming Wei' W. . 8 Hung Alvin W. . 9 Keller Thomas H. . 10 Luo Dahai . . 11 Kang CongBao . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 2126 _Journal_issue 17 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30186 _Page_last 30187 _Year 2017 _Details . loop_ _Keyword 'Zika virus' dipeptide inhibitor protease stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NS2B-NS3 Protease from Zika Virus in complex with acetyl-lysine-arginine aldehyde' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NS2B fragment (45-96)' $NS2B_fragment 'NS3 fragment (1-177)' $NS3_fragment 'acetyl-lysine-arginine aldehyde' $entity_7HS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; This is a construct containing 45-96 of NS2B and 1-177 of NS3 of Zika virus in complex with acetyl-lysine-arginine aldehyde. The aldehyde modification is on Arg. COOH is replace with COH. ; 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 DGVYRVMTRKLLGSTQVGVG 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 LYS 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_ ############# # Ligands # ############# save_7HS _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_7HS ((S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide)" _BMRB_code 7HS _PDB_code 7HS _Molecular_mass 328.411 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CAA CAA C . 0 . ? CAB CAB C . 0 . ? CAN CAN C . 0 . ? CAO CAO C . 0 . ? CAQ CAQ C . 0 . ? CAR CAR C . 0 . ? CAS CAS C . 0 . ? CAU CAU C . 0 . ? C C C . 0 . ? O O O . 0 . ? NAM NAM N . 0 . ? NAT NAT N . 0 . ? NAV NAV N . 0 . ? NAW NAW N . 0 . ? OAC OAC O . 0 . ? OAX OAX O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB NAV CAU ? ? SING CAU NAW ? ? SING CAU NAT ? ? SING NAT CAS ? ? SING CAS CAR ? ? SING CAR CAQ ? ? SING CAQ CAN ? ? SING CAN CAO ? ? SING CAN NAM ? ? DOUB CAO OAX ? ? SING NAM C ? ? DOUB O C ? ? SING C CA ? ? DOUB OAC CAB ? ? SING CAA CAB ? ? SING CAB N ? ? SING N CA ? ? SING CA CB ? ? SING CB CG ? ? SING CG CD ? ? SING CD CE ? ? SING NZ CE ? ? SING N H1 ? ? SING CA H2 ? ? SING CAA H3 ? ? SING CAA H4 ? ? SING CAA H5 ? ? SING CAN H6 ? ? SING CAO H7 ? ? SING CAQ H8 ? ? SING CAQ H9 ? ? SING CAR H10 ? ? SING CAR H11 ? ? SING CAS H12 ? ? SING CAS H13 ? ? SING NAM H14 ? ? SING NAT H15 ? ? SING NAV H16 ? ? SING NAW H17 ? ? SING NAW H18 ? ? SING CB H19 ? ? SING CB H20 ? ? SING CG H21 ? ? SING CG H22 ? ? SING CD H23 ? ? SING CD H24 ? ? SING CE H25 ? ? SING CE H26 ? ? SING NZ H27 ? ? SING NZ H28 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_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 . pET15b $NS3_fragment 'recombinant technology' . Escherichia coli . pET15b 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_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _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 174.186 0.300 1 2 48 25 SER CA C 57.933 0.300 1 3 48 25 SER CB C 63.376 0.300 1 4 49 26 VAL H H 8.299 0.020 1 5 49 26 VAL C C 175.259 0.300 1 6 49 26 VAL CA C 61.507 0.300 1 7 49 26 VAL CB C 32.289 0.300 1 8 49 26 VAL N N 122.354 0.300 1 9 50 27 ASP H H 8.556 0.020 1 10 50 27 ASP C C 175.111 0.300 1 11 50 27 ASP CA C 53.968 0.300 1 12 50 27 ASP CB C 41.179 0.300 1 13 50 27 ASP N N 125.698 0.300 1 14 51 28 MET H H 8.281 0.020 1 15 51 28 MET C C 175.206 0.300 1 16 51 28 MET CA C 54.609 0.300 1 17 51 28 MET CB C 35.422 0.300 1 18 51 28 MET N N 122.277 0.300 1 19 52 29 TYR H H 9.108 0.020 1 20 52 29 TYR C C 172.683 0.300 1 21 52 29 TYR CA C 54.587 0.300 1 22 52 29 TYR CB C 40.763 0.300 1 23 52 29 TYR N N 120.273 0.300 1 24 53 30 ILE H H 8.054 0.020 1 25 53 30 ILE C C 175.808 0.300 1 26 53 30 ILE CA C 57.675 0.300 1 27 53 30 ILE CB C 40.213 0.300 1 28 53 30 ILE N N 109.791 0.300 1 29 54 31 GLU H H 8.648 0.020 1 30 54 31 GLU C C 174.883 0.300 1 31 54 31 GLU CA C 54.290 0.300 1 32 54 31 GLU CB C 33.547 0.300 1 33 54 31 GLU N N 121.312 0.300 1 34 55 32 ARG H H 9.322 0.020 1 35 55 32 ARG C C 175.757 0.300 1 36 55 32 ARG CA C 58.678 0.300 1 37 55 32 ARG CB C 28.593 0.300 1 38 55 32 ARG N N 130.150 0.300 1 39 56 33 ALA H H 9.623 0.020 1 40 56 33 ALA C C 176.780 0.300 1 41 56 33 ALA CA C 51.018 0.300 1 42 56 33 ALA CB C 19.922 0.300 1 43 56 33 ALA N N 128.239 0.300 1 44 57 34 GLY H H 7.165 0.020 1 45 57 34 GLY C C 171.242 0.300 1 46 57 34 GLY CA C 44.754 0.300 1 47 57 34 GLY N N 103.432 0.300 1 48 58 35 ASP H H 8.328 0.020 1 49 58 35 ASP C C 175.516 0.300 1 50 58 35 ASP CA C 53.056 0.300 1 51 58 35 ASP CB C 41.745 0.300 1 52 58 35 ASP N N 118.233 0.300 1 53 59 36 ILE H H 8.796 0.020 1 54 59 36 ILE C C 174.903 0.300 1 55 59 36 ILE CA C 61.308 0.300 1 56 59 36 ILE CB C 36.332 0.300 1 57 59 36 ILE N N 119.786 0.300 1 58 60 37 THR H H 6.929 0.020 1 59 60 37 THR C C 171.659 0.300 1 60 60 37 THR CA C 59.053 0.300 1 61 60 37 THR CB C 71.011 0.300 1 62 60 37 THR N N 118.363 0.300 1 63 61 38 TRP H H 8.601 0.020 1 64 61 38 TRP C C 175.667 0.300 1 65 61 38 TRP CA C 56.420 0.300 1 66 61 38 TRP CB C 28.721 0.300 1 67 61 38 TRP N N 123.521 0.300 1 68 62 39 GLU H H 8.554 0.020 1 69 62 39 GLU C C 176.310 0.300 1 70 62 39 GLU CA C 53.941 0.300 1 71 62 39 GLU CB C 30.487 0.300 1 72 62 39 GLU N N 130.787 0.300 1 73 63 40 LYS H H 8.896 0.020 1 74 63 40 LYS C C 176.664 0.300 1 75 63 40 LYS CA C 58.078 0.300 1 76 63 40 LYS CB C 31.126 0.300 1 77 63 40 LYS N N 127.725 0.300 1 78 64 41 ASP H H 8.683 0.020 1 79 64 41 ASP C C 174.921 0.300 1 80 64 41 ASP CA C 53.700 0.300 1 81 64 41 ASP CB C 39.057 0.300 1 82 64 41 ASP N N 118.547 0.300 1 83 65 42 ALA H H 7.058 0.020 1 84 65 42 ALA C C 177.102 0.300 1 85 65 42 ALA CA C 51.777 0.300 1 86 65 42 ALA CB C 19.037 0.300 1 87 65 42 ALA N N 121.579 0.300 1 88 66 43 GLU H H 8.281 0.020 1 89 66 43 GLU C C 174.300 0.300 1 90 66 43 GLU CA C 56.000 0.300 1 91 66 43 GLU CB C 29.660 0.300 1 92 66 43 GLU N N 121.494 0.300 1 93 67 44 VAL H H 8.222 0.020 1 94 67 44 VAL C C 176.866 0.300 1 95 67 44 VAL CA C 60.261 0.300 1 96 67 44 VAL CB C 32.230 0.300 1 97 67 44 VAL N N 123.957 0.300 1 98 68 45 THR H H 8.874 0.020 1 99 68 45 THR C C 173.287 0.300 1 100 68 45 THR CA C 60.424 0.300 1 101 68 45 THR CB C 69.428 0.300 1 102 68 45 THR N N 122.055 0.300 1 103 69 46 GLY H H 8.174 0.020 1 104 69 46 GLY C C 173.423 0.300 1 105 69 46 GLY CA C 43.788 0.300 1 106 69 46 GLY N N 110.162 0.300 1 107 70 47 ASN H H 7.863 0.020 1 108 70 47 ASN C C 172.808 0.300 1 109 70 47 ASN CA C 51.810 0.300 1 110 70 47 ASN CB C 38.653 0.300 1 111 70 47 ASN N N 119.284 0.300 1 112 71 48 SER H H 8.213 0.020 1 113 71 48 SER CA C 54.360 0.300 1 114 71 48 SER CB C 62.546 0.300 1 115 71 48 SER N N 112.804 0.300 1 116 72 49 PRO C C 175.156 0.300 1 117 72 49 PRO CA C 62.137 0.300 1 118 72 49 PRO CB C 31.844 0.300 1 119 73 50 ARG H H 8.419 0.020 1 120 73 50 ARG C C 175.313 0.300 1 121 73 50 ARG CA C 54.996 0.300 1 122 73 50 ARG CB C 29.795 0.300 1 123 73 50 ARG N N 120.172 0.300 1 124 74 51 LEU H H 8.511 0.020 1 125 74 51 LEU C C 174.689 0.300 1 126 74 51 LEU CA C 52.824 0.300 1 127 74 51 LEU CB C 44.968 0.300 1 128 74 51 LEU N N 124.499 0.300 1 129 75 52 ASP H H 8.643 0.020 1 130 75 52 ASP C C 175.493 0.300 1 131 75 52 ASP CA C 54.053 0.300 1 132 75 52 ASP CB C 40.698 0.300 1 133 75 52 ASP N N 123.965 0.300 1 134 76 53 VAL H H 8.212 0.020 1 135 76 53 VAL C C 173.922 0.300 1 136 76 53 VAL CA C 58.540 0.300 1 137 76 53 VAL CB C 36.454 0.300 1 138 76 53 VAL N N 116.827 0.300 1 139 77 54 ALA H H 8.935 0.020 1 140 77 54 ALA C C 174.790 0.300 1 141 77 54 ALA CA C 50.170 0.300 1 142 77 54 ALA CB C 21.002 0.300 1 143 77 54 ALA N N 123.008 0.300 1 144 78 55 LEU H H 8.582 0.020 1 145 78 55 LEU C C 175.889 0.300 1 146 78 55 LEU CA C 53.102 0.300 1 147 78 55 LEU CB C 43.318 0.300 1 148 78 55 LEU N N 124.608 0.300 1 149 79 56 ASP H H 7.986 0.020 1 150 79 56 ASP C C 176.986 0.300 1 151 79 56 ASP CA C 52.091 0.300 1 152 79 56 ASP CB C 41.192 0.300 1 153 79 56 ASP N N 126.793 0.300 1 154 80 57 GLU H H 8.259 0.020 1 155 80 57 GLU C C 177.051 0.300 1 156 80 57 GLU CA C 57.668 0.300 1 157 80 57 GLU CB C 28.008 0.300 1 158 80 57 GLU N N 114.723 0.300 1 159 81 58 SER H H 8.092 0.020 1 160 81 58 SER C C 174.068 0.300 1 161 81 58 SER CA C 57.722 0.300 1 162 81 58 SER CB C 63.131 0.300 1 163 81 58 SER N N 113.490 0.300 1 164 82 59 GLY H H 7.999 0.020 1 165 82 59 GLY C C 173.155 0.300 1 166 82 59 GLY CA C 46.567 0.300 1 167 82 59 GLY N N 108.788 0.300 1 168 83 60 ASP H H 7.803 0.020 1 169 83 60 ASP C C 176.570 0.300 1 170 83 60 ASP CA C 52.988 0.300 1 171 83 60 ASP CB C 40.761 0.300 1 172 83 60 ASP N N 118.550 0.300 1 173 84 61 PHE H H 9.495 0.020 1 174 84 61 PHE C C 176.678 0.300 1 175 84 61 PHE CA C 57.499 0.300 1 176 84 61 PHE CB C 40.580 0.300 1 177 84 61 PHE N N 124.232 0.300 1 178 85 62 SER H H 9.104 0.020 1 179 85 62 SER C C 173.365 0.300 1 180 85 62 SER CA C 56.460 0.300 1 181 85 62 SER CB C 65.364 0.300 1 182 85 62 SER N N 112.997 0.300 1 183 86 63 LEU H H 8.770 0.020 1 184 86 63 LEU C C 177.440 0.300 1 185 86 63 LEU CA C 54.729 0.300 1 186 86 63 LEU CB C 41.282 0.300 1 187 86 63 LEU N N 121.901 0.300 1 188 87 64 VAL H H 8.024 0.020 1 189 87 64 VAL C C 175.897 0.300 1 190 87 64 VAL CA C 62.179 0.300 1 191 87 64 VAL CB C 31.856 0.300 1 192 87 64 VAL N N 123.921 0.300 1 193 88 65 GLU H H 8.530 0.020 1 194 88 65 GLU CA C 55.394 0.300 1 195 88 65 GLU CB C 30.104 0.300 1 196 88 65 GLU N N 125.421 0.300 1 197 89 66 GLU C C 176.125 0.300 1 198 89 66 GLU CA C 55.988 0.300 1 199 89 66 GLU CB C 29.670 0.300 1 200 90 67 ASP H H 8.529 0.020 1 201 90 67 ASP C C 176.305 0.300 1 202 90 67 ASP CA C 53.949 0.300 1 203 90 67 ASP CB C 40.681 0.300 1 204 90 67 ASP N N 121.855 0.300 1 205 91 68 GLY H H 8.143 0.020 1 206 91 68 GLY CA C 44.008 0.300 1 207 91 68 GLY N N 108.980 0.300 1 208 93 70 PRO C C 177.021 0.300 1 209 93 70 PRO CA C 62.437 0.300 1 210 93 70 PRO CB C 30.922 0.300 1 211 94 71 MET H H 8.461 0.020 1 212 94 71 MET C C 176.073 0.300 1 213 94 71 MET CA C 54.934 0.300 1 214 94 71 MET CB C 31.926 0.300 1 215 94 71 MET N N 120.672 0.300 1 216 95 72 ARG H H 8.365 0.020 1 217 95 72 ARG C C 175.219 0.300 1 218 95 72 ARG CA C 55.404 0.300 1 219 95 72 ARG CB C 29.931 0.300 1 220 95 72 ARG N N 122.976 0.300 1 221 96 73 GLU H H 8.088 0.020 1 222 96 73 GLU CA C 57.596 0.300 1 223 96 73 GLU CB C 30.180 0.300 1 224 96 73 GLU N N 127.322 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 173.752 0.300 1 2 2 3 GLY CA C 44.700 0.300 1 3 3 4 ALA H H 8.129 0.020 1 4 3 4 ALA C C 177.822 0.300 1 5 3 4 ALA CA C 51.826 0.300 1 6 3 4 ALA CB C 18.242 0.300 1 7 3 4 ALA N N 123.683 0.300 1 8 4 5 LEU H H 8.053 0.020 1 9 4 5 LEU C C 176.977 0.300 1 10 4 5 LEU CA C 54.916 0.300 1 11 4 5 LEU CB C 41.102 0.300 1 12 4 5 LEU N N 120.571 0.300 1 13 5 6 TRP H H 7.631 0.020 1 14 5 6 TRP C C 175.594 0.300 1 15 5 6 TRP CA C 56.224 0.300 1 16 5 6 TRP CB C 28.952 0.300 1 17 5 6 TRP N N 118.749 0.300 1 18 6 7 ASP H H 8.104 0.020 1 19 6 7 ASP C C 175.481 0.300 1 20 6 7 ASP CA C 53.586 0.300 1 21 6 7 ASP CB C 40.373 0.300 1 22 6 7 ASP N N 121.519 0.300 1 23 7 8 VAL H H 7.918 0.020 1 24 7 8 VAL CA C 59.354 0.300 1 25 7 8 VAL CB C 32.031 0.300 1 26 7 8 VAL N N 121.230 0.300 1 27 8 9 PRO C C 176.278 0.300 1 28 8 9 PRO CA C 62.447 0.300 1 29 8 9 PRO CB C 31.117 0.300 1 30 9 10 ALA H H 8.346 0.020 1 31 9 10 ALA CA C 49.908 0.300 1 32 9 10 ALA CB C 17.046 0.300 1 33 9 10 ALA N N 125.282 0.300 1 34 12 13 GLU C C 176.201 0.300 1 35 12 13 GLU CA C 55.758 0.300 1 36 12 13 GLU CB C 29.418 0.300 1 37 13 14 VAL H H 8.269 0.020 1 38 13 14 VAL C C 175.971 0.300 1 39 13 14 VAL CA C 61.844 0.300 1 40 13 14 VAL CB C 32.310 0.300 1 41 13 14 VAL N N 122.355 0.300 1 42 14 15 LYS H H 8.452 0.020 1 43 14 15 LYS C C 176.200 0.300 1 44 14 15 LYS CA C 55.297 0.300 1 45 14 15 LYS CB C 32.092 0.300 1 46 14 15 LYS N N 125.781 0.300 1 47 15 16 LYS H H 8.485 0.020 1 48 15 16 LYS C C 177.392 0.300 1 49 15 16 LYS CA C 56.103 0.300 1 50 15 16 LYS CB C 32.002 0.300 1 51 15 16 LYS N N 123.578 0.300 1 52 16 17 GLY H H 8.381 0.020 1 53 16 17 GLY C C 173.053 0.300 1 54 16 17 GLY CA C 44.363 0.300 1 55 16 17 GLY N N 109.948 0.300 1 56 17 18 GLU H H 7.840 0.020 1 57 17 18 GLU C C 177.403 0.300 1 58 17 18 GLU CA C 56.220 0.300 1 59 17 18 GLU CB C 29.313 0.300 1 60 17 18 GLU N N 120.600 0.300 1 61 18 19 THR H H 8.467 0.020 1 62 18 19 THR C C 174.314 0.300 1 63 18 19 THR CA C 60.064 0.300 1 64 18 19 THR CB C 68.812 0.300 1 65 18 19 THR N N 113.758 0.300 1 66 19 20 THR H H 7.770 0.020 1 67 19 20 THR C C 175.928 0.300 1 68 19 20 THR CA C 62.185 0.300 1 69 19 20 THR CB C 69.090 0.300 1 70 19 20 THR N N 116.293 0.300 1 71 20 21 ASP H H 8.926 0.020 1 72 20 21 ASP C C 176.940 0.300 1 73 20 21 ASP CA C 55.096 0.300 1 74 20 21 ASP CB C 40.037 0.300 1 75 20 21 ASP N N 126.461 0.300 1 76 21 22 GLY H H 8.706 0.020 1 77 21 22 GLY C C 171.593 0.300 1 78 21 22 GLY CA C 44.829 0.300 1 79 21 22 GLY N N 106.752 0.300 1 80 22 23 VAL H H 8.682 0.020 1 81 22 23 VAL CA C 59.006 0.300 1 82 22 23 VAL CB C 33.672 0.300 1 83 22 23 VAL N N 118.667 0.300 1 84 26 27 MET C C 175.564 0.300 1 85 26 27 MET CA C 51.477 0.300 1 86 26 27 MET CB C 32.347 0.300 1 87 27 28 THR H H 8.936 0.020 1 88 27 28 THR C C 173.537 0.300 1 89 27 28 THR CA C 59.535 0.300 1 90 27 28 THR CB C 70.675 0.300 1 91 27 28 THR N N 111.605 0.300 1 92 28 29 ARG H H 8.645 0.020 1 93 28 29 ARG C C 175.639 0.300 1 94 28 29 ARG CA C 56.000 0.300 1 95 28 29 ARG CB C 30.210 0.300 1 96 28 29 ARG N N 125.717 0.300 1 97 29 30 LYS H H 8.275 0.020 1 98 29 30 LYS CA C 54.343 0.300 1 99 29 30 LYS CB C 30.751 0.300 1 100 29 30 LYS N N 124.888 0.300 1 101 30 31 LEU C C 178.206 0.300 1 102 30 31 LEU CA C 57.602 0.300 1 103 30 31 LEU CB C 40.163 0.300 1 104 31 32 LEU H H 8.043 0.020 1 105 31 32 LEU C C 176.889 0.300 1 106 31 32 LEU CA C 54.409 0.300 1 107 31 32 LEU CB C 40.640 0.300 1 108 31 32 LEU N N 116.660 0.300 1 109 32 33 GLY H H 7.731 0.020 1 110 32 33 GLY C C 173.038 0.300 1 111 32 33 GLY CA C 44.520 0.300 1 112 32 33 GLY N N 108.240 0.300 1 113 33 34 SER H H 8.604 0.020 1 114 33 34 SER C C 173.764 0.300 1 115 33 34 SER CA C 57.420 0.300 1 116 33 34 SER CB C 65.287 0.300 1 117 33 34 SER N N 116.732 0.300 1 118 34 35 THR H H 8.774 0.020 1 119 34 35 THR C C 172.419 0.300 1 120 34 35 THR CA C 60.552 0.300 1 121 34 35 THR CB C 71.330 0.300 1 122 34 35 THR N N 117.403 0.300 1 123 35 36 GLN H H 9.001 0.020 1 124 35 36 GLN C C 175.604 0.300 1 125 35 36 GLN CA C 55.860 0.300 1 126 35 36 GLN CB C 28.835 0.300 1 127 35 36 GLN N N 127.130 0.300 1 128 36 37 VAL H H 9.126 0.020 1 129 36 37 VAL CA C 60.737 0.300 1 130 36 37 VAL CB C 32.001 0.300 1 131 36 37 VAL N N 120.402 0.300 1 132 37 38 GLY C C 169.436 0.300 1 133 37 38 GLY CA C 46.057 0.300 1 134 38 39 VAL H H 8.846 0.020 1 135 38 39 VAL CA C 59.920 0.300 1 136 38 39 VAL CB C 36.647 0.300 1 137 38 39 VAL N N 123.037 0.300 1 138 40 41 VAL C C 175.015 0.300 1 139 40 41 VAL CA C 60.273 0.300 1 140 41 42 MET H H 9.810 0.020 1 141 41 42 MET C C 175.234 0.300 1 142 41 42 MET CA C 52.980 0.300 1 143 41 42 MET CB C 34.686 0.300 1 144 41 42 MET N N 133.094 0.300 1 145 42 43 GLN H H 9.330 0.020 1 146 42 43 GLN C C 174.585 0.300 1 147 42 43 GLN CA C 56.294 0.300 1 148 42 43 GLN CB C 31.957 0.300 1 149 42 43 GLN N N 129.017 0.300 1 150 43 44 GLU H H 9.397 0.020 1 151 43 44 GLU C C 175.840 0.300 1 152 43 44 GLU CA C 57.022 0.300 1 153 43 44 GLU CB C 27.347 0.300 1 154 43 44 GLU N N 125.005 0.300 1 155 44 45 GLY H H 9.258 0.020 1 156 44 45 GLY C C 172.858 0.300 1 157 44 45 GLY CA C 44.959 0.300 1 158 44 45 GLY N N 104.188 0.300 1 159 45 46 VAL H H 7.592 0.020 1 160 45 46 VAL C C 174.967 0.300 1 161 45 46 VAL CA C 60.307 0.300 1 162 45 46 VAL CB C 34.157 0.300 1 163 45 46 VAL N N 120.224 0.300 1 164 46 47 PHE H H 7.922 0.020 1 165 46 47 PHE CA C 56.801 0.300 1 166 46 47 PHE CB C 40.287 0.300 1 167 46 47 PHE N N 125.582 0.300 1 168 49 50 MET C C 177.846 0.300 1 169 49 50 MET CA C 53.781 0.300 1 170 49 50 MET CB C 32.223 0.300 1 171 50 51 TRP H H 7.381 0.020 1 172 50 51 TRP C C 179.286 0.300 1 173 50 51 TRP CA C 60.668 0.300 1 174 50 51 TRP CB C 26.963 0.300 1 175 50 51 TRP N N 125.201 0.300 1 176 51 52 HIS H H 10.450 0.020 1 177 51 52 HIS C C 175.728 0.300 1 178 51 52 HIS CA C 59.122 0.300 1 179 51 52 HIS CB C 26.105 0.300 1 180 51 52 HIS N N 114.128 0.300 1 181 52 53 VAL H H 6.909 0.020 1 182 52 53 VAL C C 175.541 0.300 1 183 52 53 VAL CA C 64.892 0.300 1 184 52 53 VAL CB C 30.646 0.300 1 185 52 53 VAL N N 119.194 0.300 1 186 53 54 THR H H 6.396 0.020 1 187 53 54 THR C C 175.885 0.300 1 188 53 54 THR CA C 59.917 0.300 1 189 53 54 THR CB C 70.022 0.300 1 190 53 54 THR N N 101.347 0.300 1 191 54 55 LYS H H 9.252 0.020 1 192 54 55 LYS C C 175.773 0.300 1 193 54 55 LYS CA C 55.557 0.300 1 194 54 55 LYS CB C 28.500 0.300 1 195 54 55 LYS N N 122.189 0.300 1 196 55 56 GLY H H 6.994 0.020 1 197 55 56 GLY C C 173.008 0.300 1 198 55 56 GLY CA C 44.706 0.300 1 199 55 56 GLY N N 101.206 0.300 1 200 56 57 ALA H H 7.315 0.020 1 201 56 57 ALA C C 177.731 0.300 1 202 56 57 ALA CA C 51.564 0.300 1 203 56 57 ALA CB C 18.781 0.300 1 204 56 57 ALA N N 121.184 0.300 1 205 57 58 ALA H H 8.589 0.020 1 206 57 58 ALA C C 175.698 0.300 1 207 57 58 ALA CA C 52.694 0.300 1 208 57 58 ALA CB C 18.142 0.300 1 209 57 58 ALA N N 123.033 0.300 1 210 58 59 LEU H H 8.158 0.020 1 211 58 59 LEU C C 176.261 0.300 1 212 58 59 LEU CA C 51.740 0.300 1 213 58 59 LEU CB C 45.152 0.300 1 214 58 59 LEU N N 116.224 0.300 1 215 59 60 ARG H H 8.658 0.020 1 216 59 60 ARG C C 175.308 0.300 1 217 59 60 ARG CA C 55.163 0.300 1 218 59 60 ARG CB C 29.880 0.300 1 219 59 60 ARG N N 121.981 0.300 1 220 60 61 SER H H 7.982 0.020 1 221 60 61 SER C C 175.382 0.300 1 222 60 61 SER CA C 55.297 0.300 1 223 60 61 SER CB C 62.507 0.300 1 224 60 61 SER N N 116.760 0.300 1 225 61 62 GLY H H 9.400 0.020 1 226 61 62 GLY C C 175.008 0.300 1 227 61 62 GLY CA C 46.539 0.300 1 228 61 62 GLY N N 118.405 0.300 1 229 62 63 GLU H H 9.055 0.020 1 230 62 63 GLU C C 176.617 0.300 1 231 62 63 GLU CA C 55.893 0.300 1 232 62 63 GLU CB C 29.168 0.300 1 233 62 63 GLU N N 125.480 0.300 1 234 63 64 GLY H H 7.911 0.020 1 235 63 64 GLY C C 172.147 0.300 1 236 63 64 GLY CA C 43.922 0.300 1 237 63 64 GLY N N 107.289 0.300 1 238 64 65 ARG H H 8.494 0.020 1 239 64 65 ARG C C 174.849 0.300 1 240 64 65 ARG CA C 54.592 0.300 1 241 64 65 ARG CB C 32.517 0.300 1 242 64 65 ARG N N 121.337 0.300 1 243 65 66 LEU H H 9.650 0.020 1 244 65 66 LEU C C 174.959 0.300 1 245 65 66 LEU CA C 53.168 0.300 1 246 65 66 LEU CB C 41.065 0.300 1 247 65 66 LEU N N 126.246 0.300 1 248 66 67 ASP H H 8.699 0.020 1 249 66 67 ASP CA C 51.727 0.300 1 250 66 67 ASP CB C 40.974 0.300 1 251 66 67 ASP N N 123.368 0.300 1 252 67 68 PRO C C 174.999 0.300 1 253 67 68 PRO CA C 62.653 0.300 1 254 67 68 PRO CB C 29.940 0.300 1 255 68 69 TYR H H 9.650 0.020 1 256 68 69 TYR C C 174.569 0.300 1 257 68 69 TYR CA C 58.624 0.300 1 258 68 69 TYR CB C 41.814 0.300 1 259 68 69 TYR N N 125.234 0.300 1 260 69 70 TRP H H 8.062 0.020 1 261 69 70 TRP C C 172.984 0.300 1 262 69 70 TRP CA C 56.399 0.300 1 263 69 70 TRP CB C 30.561 0.300 1 264 69 70 TRP N N 121.225 0.300 1 265 70 71 GLY H H 6.978 0.020 1 266 70 71 GLY C C 170.415 0.300 1 267 70 71 GLY CA C 45.127 0.300 1 268 70 71 GLY N N 111.599 0.300 1 269 71 72 ASP H H 7.894 0.020 1 270 71 72 ASP C C 175.610 0.300 1 271 71 72 ASP CA C 52.894 0.300 1 272 71 72 ASP CB C 43.980 0.300 1 273 71 72 ASP N N 117.965 0.300 1 274 72 73 VAL H H 8.074 0.020 1 275 72 73 VAL C C 176.284 0.300 1 276 72 73 VAL CA C 64.943 0.300 1 277 72 73 VAL CB C 31.066 0.300 1 278 72 73 VAL N N 126.201 0.300 1 279 73 74 LYS H H 7.552 0.020 1 280 73 74 LYS C C 176.461 0.300 1 281 73 74 LYS CA C 58.751 0.300 1 282 73 74 LYS CB C 31.126 0.300 1 283 73 74 LYS N N 120.797 0.300 1 284 74 75 GLN H H 7.573 0.020 1 285 74 75 GLN C C 176.125 0.300 1 286 74 75 GLN CA C 56.415 0.300 1 287 74 75 GLN CB C 28.946 0.300 1 288 74 75 GLN N N 111.891 0.300 1 289 75 76 ASP H H 7.876 0.020 1 290 75 76 ASP C C 175.182 0.300 1 291 75 76 ASP CA C 54.345 0.300 1 292 75 76 ASP CB C 39.185 0.300 1 293 75 76 ASP N N 117.241 0.300 1 294 76 77 LEU H H 7.602 0.020 1 295 76 77 LEU CA C 53.340 0.300 1 296 76 77 LEU CB C 48.532 0.300 1 297 76 77 LEU N N 115.410 0.300 1 298 77 78 VAL C C 171.700 0.300 1 299 77 78 VAL CA C 59.817 0.300 1 300 77 78 VAL CB C 35.166 0.300 1 301 78 79 SER H H 10.179 0.020 1 302 78 79 SER CA C 56.536 0.300 1 303 78 79 SER N N 120.968 0.300 1 304 79 80 TYR C C 176.456 0.300 1 305 79 80 TYR CA C 57.219 0.300 1 306 79 80 TYR CB C 40.787 0.300 1 307 80 81 CYS H H 8.213 0.020 1 308 80 81 CYS C C 173.305 0.300 1 309 80 81 CYS CA C 61.322 0.300 1 310 80 81 CYS CB C 26.495 0.300 1 311 80 81 CYS N N 110.925 0.300 1 312 81 82 GLY H H 7.244 0.020 1 313 81 82 GLY C C 167.915 0.300 1 314 81 82 GLY CA C 43.954 0.300 1 315 81 82 GLY N N 107.379 0.300 1 316 82 83 PRO C C 172.683 0.300 1 317 82 83 PRO CA C 61.597 0.300 1 318 82 83 PRO CB C 31.860 0.300 1 319 83 84 TRP H H 7.842 0.020 1 320 83 84 TRP C C 177.880 0.300 1 321 83 84 TRP CA C 59.142 0.300 1 322 83 84 TRP CB C 28.629 0.300 1 323 83 84 TRP N N 117.454 0.300 1 324 84 85 LYS H H 10.823 0.020 1 325 84 85 LYS C C 177.219 0.300 1 326 84 85 LYS CA C 54.214 0.300 1 327 84 85 LYS CB C 33.495 0.300 1 328 84 85 LYS N N 127.427 0.300 1 329 85 86 LEU H H 5.664 0.020 1 330 85 86 LEU C C 175.107 0.300 1 331 85 86 LEU CA C 54.679 0.300 1 332 85 86 LEU CB C 38.445 0.300 1 333 85 86 LEU N N 117.895 0.300 1 334 86 87 ASP H H 8.243 0.020 1 335 86 87 ASP C C 176.477 0.300 1 336 86 87 ASP CA C 52.796 0.300 1 337 86 87 ASP CB C 41.885 0.300 1 338 86 87 ASP N N 121.321 0.300 1 339 87 88 ALA H H 8.362 0.020 1 340 87 88 ALA C C 175.097 0.300 1 341 87 88 ALA CA C 52.514 0.300 1 342 87 88 ALA CB C 18.938 0.300 1 343 87 88 ALA N N 126.093 0.300 1 344 88 89 ALA H H 8.264 0.020 1 345 88 89 ALA C C 178.740 0.300 1 346 88 89 ALA CA C 49.167 0.300 1 347 88 89 ALA CB C 21.938 0.300 1 348 88 89 ALA N N 120.430 0.300 1 349 89 90 TRP H H 9.353 0.020 1 350 89 90 TRP C C 177.016 0.300 1 351 89 90 TRP CA C 56.608 0.300 1 352 89 90 TRP CB C 27.533 0.300 1 353 89 90 TRP N N 123.502 0.300 1 354 90 91 ASP H H 8.708 0.020 1 355 90 91 ASP CA C 53.930 0.300 1 356 90 91 ASP CB C 39.237 0.300 1 357 90 91 ASP N N 130.109 0.300 1 358 91 92 GLY C C 173.382 0.300 1 359 91 92 GLY CA C 43.819 0.300 1 360 92 93 LEU H H 7.934 0.020 1 361 92 93 LEU C C 177.132 0.300 1 362 92 93 LEU CA C 55.451 0.300 1 363 92 93 LEU CB C 46.152 0.300 1 364 92 93 LEU N N 119.042 0.300 1 365 93 94 SER H H 9.891 0.020 1 366 93 94 SER C C 174.554 0.300 1 367 93 94 SER CA C 59.079 0.300 1 368 93 94 SER CB C 64.161 0.300 1 369 93 94 SER N N 117.662 0.300 1 370 94 95 GLU H H 8.811 0.020 1 371 94 95 GLU C C 175.585 0.300 1 372 94 95 GLU CA C 57.371 0.300 1 373 94 95 GLU CB C 30.199 0.300 1 374 94 95 GLU N N 118.883 0.300 1 375 95 96 VAL H H 8.973 0.020 1 376 95 96 VAL C C 174.858 0.300 1 377 95 96 VAL CA C 58.180 0.300 1 378 95 96 VAL CB C 33.906 0.300 1 379 95 96 VAL N N 111.544 0.300 1 380 96 97 GLN H H 8.735 0.020 1 381 96 97 GLN C C 175.433 0.300 1 382 96 97 GLN CA C 53.090 0.300 1 383 96 97 GLN CB C 29.821 0.300 1 384 96 97 GLN N N 115.144 0.300 1 385 97 98 LEU H H 9.157 0.020 1 386 97 98 LEU C C 173.666 0.300 1 387 97 98 LEU CA C 53.056 0.300 1 388 97 98 LEU CB C 43.551 0.300 1 389 97 98 LEU N N 123.741 0.300 1 390 98 99 LEU H H 8.740 0.020 1 391 98 99 LEU C C 173.742 0.300 1 392 98 99 LEU CA C 52.931 0.300 1 393 98 99 LEU CB C 39.833 0.300 1 394 98 99 LEU N N 133.334 0.300 1 395 99 100 ALA H H 7.955 0.020 1 396 99 100 ALA C C 177.486 0.300 1 397 99 100 ALA CA C 51.033 0.300 1 398 99 100 ALA CB C 17.449 0.300 1 399 99 100 ALA N N 122.117 0.300 1 400 100 101 VAL H H 6.671 0.020 1 401 100 101 VAL CA C 58.387 0.300 1 402 100 101 VAL CB C 29.842 0.300 1 403 100 101 VAL N N 120.674 0.300 1 404 102 103 PRO C C 178.388 0.300 1 405 102 103 PRO CA C 62.484 0.300 1 406 102 103 PRO CB C 30.861 0.300 1 407 103 104 GLY H H 8.932 0.020 1 408 103 104 GLY C C 173.158 0.300 1 409 103 104 GLY CA C 45.551 0.300 1 410 103 104 GLY N N 111.533 0.300 1 411 104 105 GLU H H 7.621 0.020 1 412 104 105 GLU C C 175.326 0.300 1 413 104 105 GLU CA C 53.473 0.300 1 414 104 105 GLU CB C 33.129 0.300 1 415 104 105 GLU N N 117.979 0.300 1 416 105 106 ARG H H 8.369 0.020 1 417 105 106 ARG C C 175.041 0.300 1 418 105 106 ARG CA C 55.334 0.300 1 419 105 106 ARG CB C 29.738 0.300 1 420 105 106 ARG N N 119.580 0.300 1 421 106 107 ALA H H 8.182 0.020 1 422 106 107 ALA C C 177.349 0.300 1 423 106 107 ALA CA C 51.579 0.300 1 424 106 107 ALA CB C 18.335 0.300 1 425 106 107 ALA N N 121.973 0.300 1 426 107 108 LYS H H 8.819 0.020 1 427 107 108 LYS C C 172.835 0.300 1 428 107 108 LYS CA C 54.732 0.300 1 429 107 108 LYS CB C 35.058 0.300 1 430 107 108 LYS N N 122.094 0.300 1 431 108 109 ASN H H 8.365 0.020 1 432 108 109 ASN C C 174.183 0.300 1 433 108 109 ASN CA C 52.552 0.300 1 434 108 109 ASN CB C 38.597 0.300 1 435 108 109 ASN N N 121.724 0.300 1 436 109 110 ILE H H 8.986 0.020 1 437 109 110 ILE C C 173.900 0.300 1 438 109 110 ILE CA C 59.294 0.300 1 439 109 110 ILE CB C 39.761 0.300 1 440 109 110 ILE N N 122.356 0.300 1 441 110 111 GLN H H 9.192 0.020 1 442 110 111 GLN C C 173.317 0.300 1 443 110 111 GLN CA C 54.106 0.300 1 444 110 111 GLN CB C 30.016 0.300 1 445 110 111 GLN N N 129.259 0.300 1 446 111 112 THR H H 8.825 0.020 1 447 111 112 THR C C 170.712 0.300 1 448 111 112 THR CA C 60.489 0.300 1 449 111 112 THR CB C 69.494 0.300 1 450 111 112 THR N N 116.870 0.300 1 451 112 113 LEU H H 8.153 0.020 1 452 112 113 LEU CA C 50.854 0.300 1 453 112 113 LEU CB C 41.605 0.300 1 454 112 113 LEU N N 128.796 0.300 1 455 113 114 PRO C C 177.534 0.300 1 456 113 114 PRO CA C 62.891 0.300 1 457 113 114 PRO CB C 30.347 0.300 1 458 114 115 GLY H H 8.419 0.020 1 459 114 115 GLY C C 172.642 0.300 1 460 114 115 GLY CA C 42.882 0.300 1 461 114 115 GLY N N 106.373 0.300 1 462 115 116 ILE H H 8.494 0.020 1 463 115 116 ILE C C 175.629 0.300 1 464 115 116 ILE CA C 58.868 0.300 1 465 115 116 ILE CB C 42.913 0.300 1 466 115 116 ILE N N 115.387 0.300 1 467 116 117 PHE H H 9.516 0.020 1 468 116 117 PHE C C 174.762 0.300 1 469 116 117 PHE CA C 51.795 0.300 1 470 116 117 PHE CB C 37.687 0.300 1 471 116 117 PHE N N 123.002 0.300 1 472 117 118 LYS H H 9.404 0.020 1 473 117 118 LYS C C 176.476 0.300 1 474 117 118 LYS CA C 55.057 0.300 1 475 117 118 LYS CB C 30.609 0.300 1 476 117 118 LYS N N 125.296 0.300 1 477 118 119 THR H H 7.907 0.020 1 478 118 119 THR C C 176.675 0.300 1 479 118 119 THR CA C 59.107 0.300 1 480 118 119 THR CB C 72.781 0.300 1 481 118 119 THR N N 115.229 0.300 1 482 119 120 LYS H H 9.197 0.020 1 483 119 120 LYS C C 176.497 0.300 1 484 119 120 LYS CA C 57.817 0.300 1 485 119 120 LYS CB C 30.696 0.300 1 486 119 120 LYS N N 120.672 0.300 1 487 120 121 ASP H H 7.923 0.020 1 488 120 121 ASP C C 175.084 0.300 1 489 120 121 ASP CA C 53.850 0.300 1 490 120 121 ASP CB C 41.872 0.300 1 491 120 121 ASP N N 116.852 0.300 1 492 121 122 GLY H H 7.429 0.020 1 493 121 122 GLY C C 173.668 0.300 1 494 121 122 GLY CA C 43.792 0.300 1 495 121 122 GLY N N 108.353 0.300 1 496 122 123 ASP H H 8.706 0.020 1 497 122 123 ASP C C 176.869 0.300 1 498 122 123 ASP CA C 53.636 0.300 1 499 122 123 ASP CB C 40.986 0.300 1 500 122 123 ASP N N 122.545 0.300 1 501 123 124 ILE H H 9.369 0.020 1 502 123 124 ILE C C 175.564 0.300 1 503 123 124 ILE CA C 59.871 0.300 1 504 123 124 ILE CB C 41.370 0.300 1 505 123 124 ILE N N 123.537 0.300 1 506 124 125 GLY H H 9.508 0.020 1 507 124 125 GLY C C 171.657 0.300 1 508 124 125 GLY CA C 46.554 0.300 1 509 124 125 GLY N N 112.593 0.300 1 510 125 126 ALA H H 7.579 0.020 1 511 125 126 ALA C C 175.890 0.300 1 512 125 126 ALA CA C 49.978 0.300 1 513 125 126 ALA CB C 20.730 0.300 1 514 125 126 ALA N N 123.696 0.300 1 515 126 127 VAL H H 9.141 0.020 1 516 126 127 VAL C C 174.496 0.300 1 517 126 127 VAL CA C 57.550 0.300 1 518 126 127 VAL CB C 33.232 0.300 1 519 126 127 VAL N N 112.163 0.300 1 520 127 128 ALA H H 9.783 0.020 1 521 127 128 ALA C C 175.121 0.300 1 522 127 128 ALA CA C 49.680 0.300 1 523 127 128 ALA CB C 16.686 0.300 1 524 127 128 ALA N N 135.481 0.300 1 525 128 129 LEU H H 7.150 0.020 1 526 128 129 LEU C C 175.997 0.300 1 527 128 129 LEU CA C 52.723 0.300 1 528 128 129 LEU CB C 45.418 0.300 1 529 128 129 LEU N N 117.525 0.300 1 530 129 130 ASP H H 9.131 0.020 1 531 129 130 ASP C C 172.302 0.300 1 532 129 130 ASP CA C 53.946 0.300 1 533 129 130 ASP CB C 42.214 0.300 1 534 129 130 ASP N N 126.887 0.300 1 535 130 131 TYR H H 7.790 0.020 1 536 130 131 TYR CA C 56.228 0.300 1 537 130 131 TYR CB C 39.429 0.300 1 538 130 131 TYR N N 124.454 0.300 1 539 131 132 PRO C C 177.958 0.300 1 540 131 132 PRO CA C 62.540 0.300 1 541 131 132 PRO CB C 33.069 0.300 1 542 132 133 ALA H H 8.917 0.020 1 543 132 133 ALA CA C 54.756 0.300 1 544 132 133 ALA CB C 17.283 0.300 1 545 132 133 ALA N N 123.263 0.300 1 546 133 134 GLY C C 173.829 0.300 1 547 133 134 GLY CA C 45.079 0.300 1 548 134 135 THR H H 8.088 0.020 1 549 134 135 THR C C 177.917 0.300 1 550 134 135 THR CA C 62.580 0.300 1 551 134 135 THR CB C 68.678 0.300 1 552 134 135 THR N N 112.150 0.300 1 553 135 136 SER H H 8.757 0.020 1 554 135 136 SER C C 172.247 0.300 1 555 135 136 SER CA C 61.724 0.300 1 556 135 136 SER CB C 62.974 0.300 1 557 135 136 SER N N 119.758 0.300 1 558 136 137 GLY H H 10.195 0.020 1 559 136 137 GLY C C 172.306 0.300 1 560 136 137 GLY CA C 44.016 0.300 1 561 136 137 GLY N N 110.782 0.300 1 562 137 138 SER H H 7.459 0.020 1 563 137 138 SER CA C 58.488 0.300 1 564 137 138 SER CB C 62.943 0.300 1 565 137 138 SER N N 114.974 0.300 1 566 138 139 PRO C C 173.581 0.300 1 567 138 139 PRO CA C 62.038 0.300 1 568 138 139 PRO CB C 32.425 0.300 1 569 139 140 ILE H H 8.562 0.020 1 570 139 140 ILE C C 174.707 0.300 1 571 139 140 ILE CA C 59.050 0.300 1 572 139 140 ILE CB C 37.906 0.300 1 573 139 140 ILE N N 120.409 0.300 1 574 140 141 LEU H H 10.000 0.020 1 575 140 141 LEU C C 177.600 0.300 1 576 140 141 LEU CA C 53.366 0.300 1 577 140 141 LEU CB C 45.436 0.300 1 578 140 141 LEU N N 126.803 0.300 1 579 141 142 ASP H H 8.517 0.020 1 580 141 142 ASP C C 177.892 0.300 1 581 141 142 ASP CA C 51.160 0.300 1 582 141 142 ASP CB C 41.966 0.300 1 583 141 142 ASP N N 117.446 0.300 1 584 142 143 LYS H H 7.749 0.020 1 585 142 143 LYS C C 177.995 0.300 1 586 142 143 LYS CA C 57.135 0.300 1 587 142 143 LYS CB C 30.462 0.300 1 588 142 143 LYS N N 114.901 0.300 1 589 143 144 CYS H H 7.826 0.020 1 590 143 144 CYS C C 174.942 0.300 1 591 143 144 CYS CA C 58.607 0.300 1 592 143 144 CYS CB C 26.791 0.300 1 593 143 144 CYS N N 117.284 0.300 1 594 144 145 GLY H H 8.942 0.020 1 595 144 145 GLY C C 173.103 0.300 1 596 144 145 GLY CA C 44.989 0.300 1 597 144 145 GLY N N 109.975 0.300 1 598 145 146 ARG H H 8.211 0.020 1 599 145 146 ARG C C 176.019 0.300 1 600 145 146 ARG CA C 54.682 0.300 1 601 145 146 ARG CB C 29.501 0.300 1 602 145 146 ARG N N 119.022 0.300 1 603 146 147 VAL H H 8.537 0.020 1 604 146 147 VAL C C 176.509 0.300 1 605 146 147 VAL CA C 62.653 0.300 1 606 146 147 VAL CB C 30.399 0.300 1 607 146 147 VAL N N 119.766 0.300 1 608 147 148 ILE H H 9.065 0.020 1 609 147 148 ILE C C 174.138 0.300 1 610 147 148 ILE CA C 60.425 0.300 1 611 147 148 ILE CB C 37.167 0.300 1 612 147 148 ILE N N 122.704 0.300 1 613 148 149 GLY H H 7.420 0.020 1 614 148 149 GLY C C 170.104 0.300 1 615 148 149 GLY CA C 43.964 0.300 1 616 148 149 GLY N N 104.732 0.300 1 617 149 150 LEU H H 9.479 0.020 1 618 149 150 LEU C C 176.960 0.300 1 619 149 150 LEU CA C 52.919 0.300 1 620 149 150 LEU CB C 44.060 0.300 1 621 149 150 LEU N N 116.071 0.300 1 622 150 151 TYR H H 9.253 0.020 1 623 150 151 TYR C C 174.831 0.300 1 624 150 151 TYR CA C 57.576 0.300 1 625 150 151 TYR CB C 41.714 0.300 1 626 150 151 TYR N N 123.541 0.300 1 627 151 152 GLY H H 8.291 0.020 1 628 151 152 GLY C C 172.162 0.300 1 629 151 152 GLY CA C 45.598 0.300 1 630 151 152 GLY N N 112.634 0.300 1 631 152 153 ASN H H 8.690 0.020 1 632 152 153 ASN C C 175.745 0.300 1 633 152 153 ASN CA C 52.067 0.300 1 634 152 153 ASN CB C 38.839 0.300 1 635 152 153 ASN N N 119.536 0.300 1 636 153 154 GLY H H 8.952 0.020 1 637 153 154 GLY C C 171.577 0.300 1 638 153 154 GLY CA C 45.835 0.300 1 639 153 154 GLY N N 113.900 0.300 1 640 154 155 VAL H H 8.793 0.020 1 641 154 155 VAL C C 171.906 0.300 1 642 154 155 VAL CA C 58.819 0.300 1 643 154 155 VAL CB C 35.696 0.300 1 644 154 155 VAL N N 118.107 0.300 1 645 155 156 VAL H H 8.105 0.020 1 646 155 156 VAL C C 177.503 0.300 1 647 155 156 VAL CA C 61.040 0.300 1 648 155 156 VAL CB C 31.603 0.300 1 649 155 156 VAL N N 122.493 0.300 1 650 156 157 ILE H H 8.375 0.020 1 651 156 157 ILE C C 178.009 0.300 1 652 156 157 ILE CA C 60.818 0.300 1 653 156 157 ILE CB C 36.926 0.300 1 654 156 157 ILE N N 120.844 0.300 1 655 157 158 LYS H H 8.487 0.020 1 656 157 158 LYS C C 177.671 0.300 1 657 157 158 LYS CA C 59.503 0.300 1 658 157 158 LYS CB C 30.806 0.300 1 659 157 158 LYS N N 119.628 0.300 1 660 158 159 ASN H H 7.837 0.020 1 661 158 159 ASN C C 176.573 0.300 1 662 158 159 ASN CA C 52.296 0.300 1 663 158 159 ASN CB C 36.464 0.300 1 664 158 159 ASN N N 114.188 0.300 1 665 159 160 GLY H H 8.468 0.020 1 666 159 160 GLY C C 174.317 0.300 1 667 159 160 GLY CA C 44.611 0.300 1 668 159 160 GLY N N 108.337 0.300 1 669 160 161 SER H H 7.831 0.020 1 670 160 161 SER C C 171.311 0.300 1 671 160 161 SER CA C 58.415 0.300 1 672 160 161 SER CB C 63.502 0.300 1 673 160 161 SER N N 117.059 0.300 1 674 161 162 TYR H H 7.642 0.020 1 675 161 162 TYR C C 173.986 0.300 1 676 161 162 TYR CA C 56.969 0.300 1 677 161 162 TYR CB C 41.525 0.300 1 678 161 162 TYR N N 121.310 0.300 1 679 162 163 VAL H H 7.948 0.020 1 680 162 163 VAL C C 173.997 0.300 1 681 162 163 VAL CA C 59.915 0.300 1 682 162 163 VAL CB C 33.681 0.300 1 683 162 163 VAL N N 125.119 0.300 1 684 163 164 SER H H 8.275 0.020 1 685 163 164 SER C C 175.282 0.300 1 686 163 164 SER CA C 55.339 0.300 1 687 163 164 SER CB C 66.753 0.300 1 688 163 164 SER N N 116.408 0.300 1 689 164 165 ALA H H 9.195 0.020 1 690 164 165 ALA C C 180.189 0.300 1 691 164 165 ALA CA C 52.980 0.300 1 692 164 165 ALA CB C 17.957 0.300 1 693 164 165 ALA N N 129.422 0.300 1 694 165 166 ILE H H 8.553 0.020 1 695 165 166 ILE C C 174.532 0.300 1 696 165 166 ILE CA C 61.608 0.300 1 697 165 166 ILE CB C 35.365 0.300 1 698 165 166 ILE N N 125.571 0.300 1 699 166 167 THR H H 7.307 0.020 1 700 166 167 THR C C 172.652 0.300 1 701 166 167 THR CA C 64.173 0.300 1 702 166 167 THR CB C 68.199 0.300 1 703 166 167 THR N N 122.897 0.300 1 704 167 168 GLN H H 8.756 0.020 1 705 167 168 GLN C C 176.020 0.300 1 706 167 168 GLN CA C 51.946 0.300 1 707 167 168 GLN CB C 31.908 0.300 1 708 167 168 GLN N N 129.098 0.300 1 709 168 169 GLY H H 8.343 0.020 1 710 168 169 GLY C C 172.250 0.300 1 711 168 169 GLY CA C 43.559 0.300 1 712 168 169 GLY N N 115.908 0.300 1 713 169 170 LYS H H 8.023 0.020 1 714 169 170 LYS C C 175.519 0.300 1 715 169 170 LYS CA C 54.583 0.300 1 716 169 170 LYS CB C 33.002 0.300 1 717 169 170 LYS N N 121.494 0.300 1 718 170 171 ARG H H 8.657 0.020 1 719 170 171 ARG C C 176.204 0.300 1 720 170 171 ARG CA C 55.112 0.300 1 721 170 171 ARG CB C 29.906 0.300 1 722 170 171 ARG N N 125.372 0.300 1 723 171 172 GLU H H 8.597 0.020 1 724 171 172 GLU CA C 55.547 0.300 1 725 171 172 GLU CB C 29.852 0.300 1 726 171 172 GLU N N 125.520 0.300 1 727 172 173 GLU C C 176.352 0.300 1 728 172 173 GLU CA C 55.742 0.300 1 729 172 173 GLU CB C 29.587 0.300 1 730 173 174 GLU H H 8.597 0.020 1 731 173 174 GLU C C 176.412 0.300 1 732 173 174 GLU CA C 55.849 0.300 1 733 173 174 GLU CB C 29.551 0.300 1 734 173 174 GLU N N 122.600 0.300 1 735 174 175 THR H H 8.403 0.020 1 736 174 175 THR CA C 59.545 0.300 1 737 174 175 THR CB C 69.231 0.300 1 738 174 175 THR N N 119.114 0.300 1 739 175 176 PRO C C 176.888 0.300 1 740 175 176 PRO CA C 62.593 0.300 1 741 175 176 PRO CB C 31.299 0.300 1 742 176 177 VAL H H 8.345 0.020 1 743 176 177 VAL C C 175.506 0.300 1 744 176 177 VAL CA C 61.988 0.300 1 745 176 177 VAL CB C 32.087 0.300 1 746 176 177 VAL N N 120.980 0.300 1 747 177 178 GLU H H 7.982 0.020 1 748 177 178 GLU CA C 57.456 0.300 1 749 177 178 GLU CB C 30.384 0.300 1 750 177 178 GLU N N 129.097 0.300 1 stop_ save_