data_26928 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of unlinked NS2B-NS3 Protease of Zika Virus ; _BMRB_accession_number 26928 _BMRB_flat_file_name bmr26928.str _Entry_type original _Submission_date 2016-10-28 _Accession_date 2016-10-28 _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 Loh 'Ying Ru' . . 4 Phoo 'Wint Wint' . . 5 Kang CongBao . . 6 Luo Dahai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 176 "13C chemical shifts" 549 "15N chemical shifts" 176 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-26 update BMRB 'update entry citation' 2016-12-15 original author 'original release' 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' 26933 'unlinked NS2B-NS3 Protease of Zika Virus in complex with acetyl-lysine-arginine aldehyde' stop_ _Original_release_date 2016-10-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Crystal structure of unlinked NS2B-NS3 protease from Zika virus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27940580 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Zhenzhen . . 2 Li Yan . . 3 Loh 'Ying Ru' . . 4 Phoo 'Wint Wint' . . 5 Hung Alvin W. . 6 Kang CongBao . . 7 Luo Dahai . . stop_ _Journal_abbreviation Science _Journal_volume 354 _Journal_issue 6319 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1597 _Page_last 1600 _Year 2016 _Details . loop_ _Keyword 'closed confirmation' 'ligand binding' protease 'zika virus' stop_ 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 'This is a construct containing 45-96 of NS2B and 1-177 of NS3 of Zika virus.' 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 177 _Mol_residue_sequence ; SGALWDVPAPKEVKKGETTD GVYRVMTRRLLGSTQVGVGV MQEGVFHTMWHVTKGAALRS GEGRLDPYWGDVKQDLVSYC GPWKLDAAWDGLSEVQLLAV PPGERAKNIQTLPGIFKTKD GDIGAVALDYPAGTSGSPIL DKCGRVIGLYGNGVVIKNGS YVSAITQGKREEETPVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLY 3 3 ALA 4 4 LEU 5 5 TRP 6 6 ASP 7 7 VAL 8 8 PRO 9 9 ALA 10 10 PRO 11 11 LYS 12 12 GLU 13 13 VAL 14 14 LYS 15 15 LYS 16 16 GLY 17 17 GLU 18 18 THR 19 19 THR 20 20 ASP 21 21 GLY 22 22 VAL 23 23 TYR 24 24 ARG 25 25 VAL 26 26 MET 27 27 THR 28 28 ARG 29 29 ARG 30 30 LEU 31 31 LEU 32 32 GLY 33 33 SER 34 34 THR 35 35 GLN 36 36 VAL 37 37 GLY 38 38 VAL 39 39 GLY 40 40 VAL 41 41 MET 42 42 GLN 43 43 GLU 44 44 GLY 45 45 VAL 46 46 PHE 47 47 HIS 48 48 THR 49 49 MET 50 50 TRP 51 51 HIS 52 52 VAL 53 53 THR 54 54 LYS 55 55 GLY 56 56 ALA 57 57 ALA 58 58 LEU 59 59 ARG 60 60 SER 61 61 GLY 62 62 GLU 63 63 GLY 64 64 ARG 65 65 LEU 66 66 ASP 67 67 PRO 68 68 TYR 69 69 TRP 70 70 GLY 71 71 ASP 72 72 VAL 73 73 LYS 74 74 GLN 75 75 ASP 76 76 LEU 77 77 VAL 78 78 SER 79 79 TYR 80 80 CYS 81 81 GLY 82 82 PRO 83 83 TRP 84 84 LYS 85 85 LEU 86 86 ASP 87 87 ALA 88 88 ALA 89 89 TRP 90 90 ASP 91 91 GLY 92 92 LEU 93 93 SER 94 94 GLU 95 95 VAL 96 96 GLN 97 97 LEU 98 98 LEU 99 99 ALA 100 100 VAL 101 101 PRO 102 102 PRO 103 103 GLY 104 104 GLU 105 105 ARG 106 106 ALA 107 107 LYS 108 108 ASN 109 109 ILE 110 110 GLN 111 111 THR 112 112 LEU 113 113 PRO 114 114 GLY 115 115 ILE 116 116 PHE 117 117 LYS 118 118 THR 119 119 LYS 120 120 ASP 121 121 GLY 122 122 ASP 123 123 ILE 124 124 GLY 125 125 ALA 126 126 VAL 127 127 ALA 128 128 LEU 129 129 ASP 130 130 TYR 131 131 PRO 132 132 ALA 133 133 GLY 134 134 THR 135 135 SER 136 136 GLY 137 137 SER 138 138 PRO 139 139 ILE 140 140 LEU 141 141 ASP 142 142 LYS 143 143 CYS 144 144 GLY 145 145 ARG 146 146 VAL 147 147 ILE 148 148 GLY 149 149 LEU 150 150 TYR 151 151 GLY 152 152 ASN 153 153 GLY 154 154 VAL 155 155 VAL 156 156 ILE 157 157 LYS 158 158 ASN 159 159 GLY 160 160 SER 161 161 TYR 162 162 VAL 163 163 SER 164 164 ALA 165 165 ILE 166 166 THR 167 167 GLN 168 168 GLY 169 169 LYS 170 170 ARG 171 171 GLU 172 172 GLU 173 173 GLU 174 174 THR 175 175 PRO 176 176 VAL 177 177 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 . 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 indirect . . . 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 52 29 TYR C C 175.472 0.300 1 2 52 29 TYR CA C 57.690 0.300 1 3 52 29 TYR CB C 37.608 0.300 1 4 53 30 ILE H H 7.814 0.020 1 5 53 30 ILE C C 175.626 0.300 1 6 53 30 ILE CA C 60.301 0.300 1 7 53 30 ILE CB C 37.857 0.300 1 8 53 30 ILE N N 123.418 0.300 1 9 54 31 GLU H H 8.388 0.020 1 10 54 31 GLU CA C 56.229 0.300 1 11 54 31 GLU CB C 29.218 0.300 1 12 54 31 GLU N N 124.842 0.300 1 13 56 33 ALA C C 178.280 0.300 1 14 56 33 ALA CA C 52.425 0.300 1 15 56 33 ALA CB C 18.276 0.300 1 16 57 34 GLY H H 8.381 0.020 1 17 57 34 GLY C C 174.145 0.300 1 18 57 34 GLY CA C 44.813 0.300 1 19 57 34 GLY N N 107.947 0.300 1 20 58 35 ASP H H 7.986 0.020 1 21 58 35 ASP C C 177.299 0.300 1 22 58 35 ASP CA C 54.773 0.300 1 23 58 35 ASP CB C 41.196 0.300 1 24 58 35 ASP N N 121.098 0.300 1 25 59 36 ILE H H 8.099 0.020 1 26 59 36 ILE C C 176.459 0.300 1 27 59 36 ILE CA C 60.862 0.300 1 28 59 36 ILE CB C 37.533 0.300 1 29 59 36 ILE N N 120.777 0.300 1 30 60 37 THR H H 8.150 0.020 1 31 60 37 THR C C 174.132 0.300 1 32 60 37 THR CA C 61.490 0.300 1 33 60 37 THR CB C 69.207 0.300 1 34 60 37 THR N N 117.681 0.300 1 35 61 38 TRP H H 8.063 0.020 1 36 61 38 TRP C C 175.992 0.300 1 37 61 38 TRP CA C 56.852 0.300 1 38 61 38 TRP CB C 29.285 0.300 1 39 61 38 TRP N N 123.307 0.300 1 40 62 39 GLU H H 8.228 0.020 1 41 62 39 GLU C C 176.215 0.300 1 42 62 39 GLU CA C 56.057 0.300 1 43 62 39 GLU CB C 29.372 0.300 1 44 62 39 GLU N N 122.582 0.300 1 45 63 40 LYS H H 8.131 0.020 1 46 63 40 LYS C C 176.484 0.300 1 47 63 40 LYS CA C 56.145 0.300 1 48 63 40 LYS CB C 32.249 0.300 1 49 63 40 LYS N N 121.891 0.300 1 50 64 41 ASP H H 8.352 0.020 1 51 64 41 ASP C C 176.075 0.300 1 52 64 41 ASP CA C 54.193 0.300 1 53 64 41 ASP CB C 40.450 0.300 1 54 64 41 ASP N N 120.971 0.300 1 55 65 42 ALA H H 8.127 0.020 1 56 65 42 ALA C C 177.846 0.300 1 57 65 42 ALA CA C 52.138 0.300 1 58 65 42 ALA CB C 18.501 0.300 1 59 65 42 ALA N N 123.562 0.300 1 60 66 43 GLU H H 8.349 0.020 1 61 66 43 GLU C C 176.736 0.300 1 62 66 43 GLU CA C 56.176 0.300 1 63 66 43 GLU CB C 29.318 0.300 1 64 66 43 GLU N N 119.794 0.300 1 65 67 44 VAL H H 8.176 0.020 1 66 67 44 VAL C C 176.618 0.300 1 67 67 44 VAL CA C 62.047 0.300 1 68 67 44 VAL CB C 32.184 0.300 1 69 67 44 VAL N N 121.110 0.300 1 70 68 45 THR H H 8.239 0.020 1 71 68 45 THR C C 175.272 0.300 1 72 68 45 THR CA C 61.703 0.300 1 73 68 45 THR CB C 69.285 0.300 1 74 68 45 THR N N 117.191 0.300 1 75 69 46 GLY H H 8.365 0.020 1 76 69 46 GLY CA C 44.849 0.300 1 77 69 46 GLY N N 110.637 0.300 1 78 73 50 ARG CA C 55.437 0.300 1 79 73 50 ARG CB C 29.669 0.300 1 80 74 51 LEU H H 8.379 0.020 1 81 74 51 LEU CA C 54.507 0.300 1 82 74 51 LEU CB C 41.538 0.300 1 83 74 51 LEU N N 123.797 0.300 1 84 75 52 ASP H H 8.438 0.020 1 85 75 52 ASP C C 175.892 0.300 1 86 75 52 ASP CA C 53.780 0.300 1 87 75 52 ASP CB C 40.260 0.300 1 88 75 52 ASP N N 121.132 0.300 1 89 76 53 VAL H H 7.901 0.020 1 90 76 53 VAL C C 175.572 0.300 1 91 76 53 VAL CA C 61.405 0.300 1 92 76 53 VAL CB C 32.380 0.300 1 93 76 53 VAL N N 119.258 0.300 1 94 77 54 ALA H H 8.378 0.020 1 95 77 54 ALA C C 177.584 0.300 1 96 77 54 ALA CA C 51.793 0.300 1 97 77 54 ALA CB C 18.384 0.300 1 98 77 54 ALA N N 127.355 0.300 1 99 78 55 LEU H H 8.236 0.020 1 100 78 55 LEU C C 176.901 0.300 1 101 78 55 LEU CA C 54.660 0.300 1 102 78 55 LEU CB C 41.590 0.300 1 103 78 55 LEU N N 121.764 0.300 1 104 79 56 ASP H H 8.335 0.020 1 105 79 56 ASP C C 176.523 0.300 1 106 79 56 ASP CA C 53.776 0.300 1 107 79 56 ASP CB C 40.547 0.300 1 108 79 56 ASP N N 120.808 0.300 1 109 80 57 GLU C C 176.793 0.300 1 110 80 57 GLU CA C 56.212 0.300 1 111 80 57 GLU CB C 29.011 0.300 1 112 81 58 SER H H 8.414 0.020 1 113 81 58 SER C C 175.196 0.300 1 114 81 58 SER CA C 58.694 0.300 1 115 81 58 SER CB C 63.543 0.300 1 116 81 58 SER N N 116.431 0.300 1 117 82 59 GLY H H 8.312 0.020 1 118 82 59 GLY C C 173.601 0.300 1 119 82 59 GLY CA C 44.852 0.300 1 120 82 59 GLY N N 110.409 0.300 1 121 83 60 ASP H H 8.140 0.020 1 122 83 60 ASP C C 176.051 0.300 1 123 83 60 ASP CA C 53.780 0.300 1 124 83 60 ASP CB C 40.526 0.300 1 125 83 60 ASP N N 120.210 0.300 1 126 84 61 PHE H H 8.217 0.020 1 127 84 61 PHE C C 175.771 0.300 1 128 84 61 PHE CA C 57.278 0.300 1 129 84 61 PHE CB C 38.501 0.300 1 130 84 61 PHE N N 120.883 0.300 1 131 85 62 SER H H 8.231 0.020 1 132 85 62 SER C C 174.104 0.300 1 133 85 62 SER CA C 58.088 0.300 1 134 85 62 SER CB C 63.496 0.300 1 135 85 62 SER N N 117.356 0.300 1 136 86 63 LEU H H 8.217 0.020 1 137 86 63 LEU C C 177.114 0.300 1 138 86 63 LEU CA C 54.687 0.300 1 139 86 63 LEU CB C 41.323 0.300 1 140 86 63 LEU N N 124.117 0.300 1 141 87 64 VAL H H 8.096 0.020 1 142 87 64 VAL C C 176.035 0.300 1 143 87 64 VAL CA C 61.777 0.300 1 144 87 64 VAL CB C 32.218 0.300 1 145 87 64 VAL N N 121.399 0.300 1 146 88 65 GLU H H 8.511 0.020 1 147 88 65 GLU C C 176.259 0.300 1 148 88 65 GLU CA C 55.893 0.300 1 149 88 65 GLU CB C 29.526 0.300 1 150 88 65 GLU N N 125.201 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 '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 1 248 25 SER C C 174.186 0.300 1 2 248 25 SER CA C 57.922 0.300 1 3 248 25 SER CB C 63.376 0.300 1 4 249 26 VAL H H 8.294 0.020 1 5 249 26 VAL C C 175.257 0.300 1 6 249 26 VAL CA C 61.481 0.300 1 7 249 26 VAL CB C 32.376 0.300 1 8 249 26 VAL N N 122.196 0.300 1 9 250 27 ASP H H 8.568 0.020 1 10 250 27 ASP C C 175.033 0.300 1 11 250 27 ASP CA C 53.918 0.300 1 12 250 27 ASP CB C 41.249 0.300 1 13 250 27 ASP N N 125.727 0.300 1 14 251 28 MET H H 8.281 0.020 1 15 251 28 MET C C 175.234 0.300 1 16 251 28 MET CA C 54.609 0.300 1 17 251 28 MET CB C 35.305 0.300 1 18 251 28 MET N N 122.067 0.300 1 19 252 29 TYR H H 9.065 0.020 1 20 252 29 TYR C C 172.555 0.300 1 21 252 29 TYR CA C 54.663 0.300 1 22 252 29 TYR CB C 40.689 0.300 1 23 252 29 TYR N N 120.388 0.300 1 24 253 30 ILE H H 8.057 0.020 1 25 253 30 ILE C C 175.806 0.300 1 26 253 30 ILE CA C 57.610 0.300 1 27 253 30 ILE CB C 40.151 0.300 1 28 253 30 ILE N N 109.671 0.300 1 29 254 31 GLU H H 8.635 0.020 1 30 254 31 GLU C C 174.915 0.300 1 31 254 31 GLU CA C 54.249 0.300 1 32 254 31 GLU CB C 33.585 0.300 1 33 254 31 GLU N N 121.347 0.300 1 34 255 32 ARG H H 9.337 0.020 1 35 255 32 ARG C C 175.829 0.300 1 36 255 32 ARG CA C 58.607 0.300 1 37 255 32 ARG CB C 28.678 0.300 1 38 255 32 ARG N N 130.274 0.300 1 39 256 33 ALA H H 9.606 0.020 1 40 256 33 ALA C C 176.637 0.300 1 41 256 33 ALA CA C 50.996 0.300 1 42 256 33 ALA CB C 20.071 0.300 1 43 256 33 ALA N N 128.171 0.300 1 44 257 34 GLY H H 7.120 0.020 1 45 257 34 GLY C C 171.298 0.300 1 46 257 34 GLY CA C 44.741 0.300 1 47 257 34 GLY N N 103.420 0.300 1 48 258 35 ASP H H 8.319 0.020 1 49 258 35 ASP C C 175.532 0.300 1 50 258 35 ASP CA C 53.113 0.300 1 51 258 35 ASP CB C 41.834 0.300 1 52 258 35 ASP N N 118.232 0.300 1 53 259 36 ILE H H 8.843 0.020 1 54 259 36 ILE C C 174.869 0.300 1 55 259 36 ILE CA C 61.182 0.300 1 56 259 36 ILE CB C 35.994 0.300 1 57 259 36 ILE N N 119.624 0.300 1 58 260 37 THR H H 6.930 0.020 1 59 260 37 THR C C 171.782 0.300 1 60 260 37 THR CA C 59.115 0.300 1 61 260 37 THR CB C 70.988 0.300 1 62 260 37 THR N N 118.591 0.300 1 63 261 38 TRP H H 8.616 0.020 1 64 261 38 TRP C C 175.638 0.300 1 65 261 38 TRP CA C 56.606 0.300 1 66 261 38 TRP CB C 28.623 0.300 1 67 261 38 TRP N N 123.900 0.300 1 68 262 39 GLU H H 8.593 0.020 1 69 262 39 GLU C C 176.389 0.300 1 70 262 39 GLU CA C 53.995 0.300 1 71 262 39 GLU CB C 30.276 0.300 1 72 262 39 GLU N N 130.723 0.300 1 73 263 40 LYS H H 8.910 0.020 1 74 263 40 LYS C C 176.880 0.300 1 75 263 40 LYS CA C 58.098 0.300 1 76 263 40 LYS CB C 30.821 0.300 1 77 263 40 LYS N N 127.913 0.300 1 78 264 41 ASP H H 8.717 0.020 1 79 264 41 ASP C C 175.094 0.300 1 80 264 41 ASP CA C 53.728 0.300 1 81 264 41 ASP CB C 39.249 0.300 1 82 264 41 ASP N N 118.687 0.300 1 83 265 42 ALA H H 7.109 0.020 1 84 265 42 ALA C C 177.178 0.300 1 85 265 42 ALA CA C 51.869 0.300 1 86 265 42 ALA CB C 18.810 0.300 1 87 265 42 ALA N N 121.522 0.300 1 88 289 66 GLU C C 176.186 0.300 1 89 289 66 GLU CA C 56.092 0.300 1 90 289 66 GLU CB C 29.496 0.300 1 91 290 67 ASP H H 8.466 0.020 1 92 290 67 ASP C C 176.335 0.300 1 93 290 67 ASP CA C 53.966 0.300 1 94 290 67 ASP CB C 40.700 0.300 1 95 290 67 ASP N N 121.549 0.300 1 96 291 68 GLY H H 8.115 0.020 1 97 291 68 GLY C C 171.178 0.300 1 98 291 68 GLY CA C 44.049 0.300 1 99 291 68 GLY N N 108.876 0.300 1 100 293 70 PRO C C 177.018 0.300 1 101 293 70 PRO CA C 62.473 0.300 1 102 293 70 PRO CB C 30.922 0.300 1 103 294 71 MET H H 8.459 0.020 1 104 294 71 MET C C 176.067 0.300 1 105 294 71 MET CA C 54.938 0.300 1 106 294 71 MET CB C 31.889 0.300 1 107 294 71 MET N N 120.657 0.300 1 108 295 72 ARG H H 8.369 0.020 1 109 295 72 ARG C C 175.214 0.300 1 110 295 72 ARG CA C 55.406 0.300 1 111 295 72 ARG CB C 29.908 0.300 1 112 295 72 ARG N N 123.013 0.300 1 113 296 73 GLU H H 8.089 0.020 1 114 296 73 GLU C C 181.085 0.300 1 115 296 73 GLU CA C 57.573 0.300 1 116 296 73 GLU CB C 30.157 0.300 1 117 296 73 GLU N N 127.304 0.300 1 stop_ save_ save_assigned_chem_shift_list_3 _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 2 GLY C C 173.719 0.300 1 2 2 2 GLY CA C 44.735 0.300 1 3 3 3 ALA H H 8.139 0.020 1 4 3 3 ALA C C 177.759 0.300 1 5 3 3 ALA CA C 51.865 0.300 1 6 3 3 ALA CB C 18.368 0.300 1 7 3 3 ALA N N 123.686 0.300 1 8 4 4 LEU H H 8.073 0.020 1 9 4 4 LEU C C 177.004 0.300 1 10 4 4 LEU CA C 54.921 0.300 1 11 4 4 LEU CB C 41.054 0.300 1 12 4 4 LEU N N 120.534 0.300 1 13 5 5 TRP H H 7.656 0.020 1 14 5 5 TRP C C 175.610 0.300 1 15 5 5 TRP CA C 56.273 0.300 1 16 5 5 TRP CB C 28.947 0.300 1 17 5 5 TRP N N 118.838 0.300 1 18 6 6 ASP H H 8.090 0.020 1 19 6 6 ASP C C 175.453 0.300 1 20 6 6 ASP CA C 53.602 0.300 1 21 6 6 ASP CB C 40.550 0.300 1 22 6 6 ASP N N 121.520 0.300 1 23 7 7 VAL H H 7.908 0.020 1 24 7 7 VAL C C 174.434 0.300 1 25 7 7 VAL CA C 59.344 0.300 1 26 7 7 VAL CB C 32.066 0.300 1 27 7 7 VAL N N 121.215 0.300 1 28 8 8 PRO C C 176.252 0.300 1 29 8 8 PRO CA C 62.480 0.300 1 30 8 8 PRO CB C 31.225 0.300 1 31 9 9 ALA H H 8.349 0.020 1 32 9 9 ALA C C 175.645 0.300 1 33 9 9 ALA CA C 49.920 0.300 1 34 9 9 ALA CB C 17.126 0.300 1 35 9 9 ALA N N 125.327 0.300 1 36 12 12 GLU C C 176.170 0.300 1 37 12 12 GLU CA C 55.758 0.300 1 38 12 12 GLU CB C 29.429 0.300 1 39 13 13 VAL H H 8.281 0.020 1 40 13 13 VAL C C 176.009 0.300 1 41 13 13 VAL CA C 61.852 0.300 1 42 13 13 VAL CB C 32.302 0.300 1 43 13 13 VAL N N 122.332 0.300 1 44 14 14 LYS H H 8.460 0.020 1 45 14 14 LYS C C 176.334 0.300 1 46 14 14 LYS CA C 55.300 0.300 1 47 14 14 LYS CB C 32.139 0.300 1 48 14 14 LYS N N 125.741 0.300 1 49 15 15 LYS H H 8.497 0.020 1 50 15 15 LYS C C 177.444 0.300 1 51 15 15 LYS CA C 56.008 0.300 1 52 15 15 LYS CB C 32.157 0.300 1 53 15 15 LYS N N 123.210 0.300 1 54 16 16 GLY H H 8.501 0.020 1 55 16 16 GLY C C 172.993 0.300 1 56 16 16 GLY CA C 44.401 0.300 1 57 16 16 GLY N N 109.731 0.300 1 58 17 17 GLU H H 7.819 0.020 1 59 17 17 GLU C C 177.498 0.300 1 60 17 17 GLU CA C 56.339 0.300 1 61 17 17 GLU CB C 29.177 0.300 1 62 17 17 GLU N N 121.066 0.300 1 63 18 18 THR H H 8.489 0.020 1 64 18 18 THR C C 174.160 0.300 1 65 18 18 THR CA C 60.004 0.300 1 66 18 18 THR CB C 68.683 0.300 1 67 18 18 THR N N 113.757 0.300 1 68 19 19 THR H H 7.732 0.020 1 69 19 19 THR C C 175.835 0.300 1 70 19 19 THR CA C 62.364 0.300 1 71 19 19 THR CB C 68.910 0.300 1 72 19 19 THR N N 116.673 0.300 1 73 20 20 ASP H H 8.938 0.020 1 74 20 20 ASP C C 176.878 0.300 1 75 20 20 ASP CA C 55.139 0.300 1 76 20 20 ASP CB C 40.089 0.300 1 77 20 20 ASP N N 126.729 0.300 1 78 21 21 GLY H H 8.729 0.020 1 79 21 21 GLY C C 171.466 0.300 1 80 21 21 GLY CA C 44.917 0.300 1 81 21 21 GLY N N 106.861 0.300 1 82 22 22 VAL H H 8.671 0.020 1 83 22 22 VAL CA C 58.973 0.300 1 84 22 22 VAL CB C 33.569 0.300 1 85 22 22 VAL N N 118.714 0.300 1 86 23 23 TYR C C 174.898 0.300 1 87 23 23 TYR CA C 56.285 0.300 1 88 24 24 ARG H H 9.162 0.020 1 89 24 24 ARG C C 175.319 0.300 1 90 24 24 ARG CA C 55.607 0.300 1 91 24 24 ARG CB C 31.799 0.300 1 92 24 24 ARG N N 118.332 0.300 1 93 25 25 VAL H H 9.204 0.020 1 94 25 25 VAL C C 174.039 0.300 1 95 25 25 VAL CA C 61.960 0.300 1 96 25 25 VAL N N 123.534 0.300 1 97 26 26 MET H H 8.978 0.020 1 98 26 26 MET C C 175.641 0.300 1 99 26 26 MET CA C 51.420 0.300 1 100 26 26 MET CB C 32.089 0.300 1 101 26 26 MET N N 125.348 0.300 1 102 27 27 THR H H 8.900 0.020 1 103 27 27 THR C C 173.593 0.300 1 104 27 27 THR CA C 59.360 0.300 1 105 27 27 THR CB C 70.672 0.300 1 106 27 27 THR N N 111.717 0.300 1 107 28 28 ARG H H 8.660 0.020 1 108 28 28 ARG C C 175.607 0.300 1 109 28 28 ARG CA C 56.053 0.300 1 110 28 28 ARG CB C 30.231 0.300 1 111 28 28 ARG N N 125.870 0.300 1 112 29 29 ARG H H 8.282 0.020 1 113 29 29 ARG C C 175.755 0.300 1 114 29 29 ARG CA C 54.322 0.300 1 115 29 29 ARG CB C 30.820 0.300 1 116 29 29 ARG N N 124.964 0.300 1 117 30 30 LEU C C 178.197 0.300 1 118 30 30 LEU CA C 57.622 0.300 1 119 30 30 LEU CB C 40.163 0.300 1 120 31 31 LEU H H 8.052 0.020 1 121 31 31 LEU C C 176.882 0.300 1 122 31 31 LEU CA C 54.455 0.300 1 123 31 31 LEU CB C 40.646 0.300 1 124 31 31 LEU N N 116.593 0.300 1 125 32 32 GLY H H 7.729 0.020 1 126 32 32 GLY C C 173.024 0.300 1 127 32 32 GLY CA C 44.541 0.300 1 128 32 32 GLY N N 108.178 0.300 1 129 33 33 SER H H 8.609 0.020 1 130 33 33 SER C C 173.755 0.300 1 131 33 33 SER CA C 57.460 0.300 1 132 33 33 SER CB C 65.299 0.300 1 133 33 33 SER N N 116.759 0.300 1 134 34 34 THR H H 8.778 0.020 1 135 34 34 THR C C 172.407 0.300 1 136 34 34 THR CA C 60.685 0.300 1 137 34 34 THR CB C 71.503 0.300 1 138 34 34 THR N N 117.663 0.300 1 139 35 35 GLN H H 8.995 0.020 1 140 35 35 GLN C C 175.564 0.300 1 141 35 35 GLN CA C 55.897 0.300 1 142 35 35 GLN CB C 28.878 0.300 1 143 35 35 GLN N N 127.406 0.300 1 144 36 36 VAL H H 8.951 0.020 1 145 36 36 VAL C C 175.377 0.300 1 146 36 36 VAL CA C 60.820 0.300 1 147 36 36 VAL CB C 32.028 0.300 1 148 36 36 VAL N N 120.855 0.300 1 149 37 37 GLY H H 7.925 0.020 1 150 37 37 GLY C C 170.152 0.300 1 151 37 37 GLY CA C 45.894 0.300 1 152 37 37 GLY N N 109.120 0.300 1 153 38 38 VAL H H 8.735 0.020 1 154 38 38 VAL C C 174.466 0.300 1 155 38 38 VAL CA C 60.129 0.300 1 156 38 38 VAL CB C 35.216 0.300 1 157 38 38 VAL N N 122.193 0.300 1 158 39 39 GLY H H 9.099 0.020 1 159 39 39 GLY C C 172.058 0.300 1 160 39 39 GLY CA C 46.045 0.300 1 161 39 39 GLY N N 109.761 0.300 1 162 40 40 VAL H H 8.736 0.020 1 163 40 40 VAL C C 174.792 0.300 1 164 40 40 VAL CA C 60.405 0.300 1 165 40 40 VAL CB C 35.249 0.300 1 166 40 40 VAL N N 116.572 0.300 1 167 41 41 MET H H 9.898 0.020 1 168 41 41 MET C C 175.015 0.300 1 169 41 41 MET CA C 52.975 0.300 1 170 41 41 MET N N 133.420 0.300 1 171 42 42 GLN H H 9.323 0.020 1 172 42 42 GLN C C 174.584 0.300 1 173 42 42 GLN CA C 56.097 0.300 1 174 42 42 GLN CB C 31.944 0.300 1 175 42 42 GLN N N 129.025 0.300 1 176 43 43 GLU H H 9.440 0.020 1 177 43 43 GLU C C 175.907 0.300 1 178 43 43 GLU CA C 57.053 0.300 1 179 43 43 GLU CB C 27.340 0.300 1 180 43 43 GLU N N 124.793 0.300 1 181 44 44 GLY H H 9.324 0.020 1 182 44 44 GLY C C 172.690 0.300 1 183 44 44 GLY CA C 44.955 0.300 1 184 44 44 GLY N N 104.525 0.300 1 185 45 45 VAL H H 7.554 0.020 1 186 45 45 VAL C C 175.149 0.300 1 187 45 45 VAL CA C 60.257 0.300 1 188 45 45 VAL CB C 34.230 0.300 1 189 45 45 VAL N N 119.724 0.300 1 190 46 46 PHE H H 7.978 0.020 1 191 46 46 PHE CA C 56.727 0.300 1 192 46 46 PHE CB C 40.014 0.300 1 193 46 46 PHE N N 125.606 0.300 1 194 50 50 TRP H H 7.365 0.020 1 195 50 50 TRP C C 179.087 0.300 1 196 50 50 TRP CA C 60.951 0.300 1 197 50 50 TRP CB C 27.178 0.300 1 198 50 50 TRP N N 125.410 0.300 1 199 51 51 HIS H H 10.257 0.020 1 200 51 51 HIS C C 175.387 0.300 1 201 51 51 HIS CA C 58.735 0.300 1 202 51 51 HIS CB C 26.654 0.300 1 203 51 51 HIS N N 113.413 0.300 1 204 52 52 VAL H H 6.950 0.020 1 205 52 52 VAL C C 175.476 0.300 1 206 52 52 VAL CA C 64.742 0.300 1 207 52 52 VAL CB C 30.579 0.300 1 208 52 52 VAL N N 119.185 0.300 1 209 53 53 THR H H 6.408 0.020 1 210 53 53 THR C C 175.869 0.300 1 211 53 53 THR CA C 59.907 0.300 1 212 53 53 THR CB C 70.102 0.300 1 213 53 53 THR N N 101.515 0.300 1 214 54 54 LYS H H 9.252 0.020 1 215 54 54 LYS C C 175.734 0.300 1 216 54 54 LYS CA C 55.589 0.300 1 217 54 54 LYS CB C 28.327 0.300 1 218 54 54 LYS N N 122.053 0.300 1 219 55 55 GLY H H 6.984 0.020 1 220 55 55 GLY C C 172.960 0.300 1 221 55 55 GLY CA C 44.672 0.300 1 222 55 55 GLY N N 101.274 0.300 1 223 56 56 ALA H H 7.331 0.020 1 224 56 56 ALA C C 177.775 0.300 1 225 56 56 ALA CA C 51.530 0.300 1 226 56 56 ALA CB C 18.909 0.300 1 227 56 56 ALA N N 121.093 0.300 1 228 57 57 ALA H H 8.605 0.020 1 229 57 57 ALA C C 175.781 0.300 1 230 57 57 ALA CA C 52.718 0.300 1 231 57 57 ALA CB C 18.219 0.300 1 232 57 57 ALA N N 122.871 0.300 1 233 58 58 LEU H H 8.071 0.020 1 234 58 58 LEU C C 176.274 0.300 1 235 58 58 LEU CA C 51.726 0.300 1 236 58 58 LEU CB C 45.157 0.300 1 237 58 58 LEU N N 116.274 0.300 1 238 59 59 ARG H H 8.667 0.020 1 239 59 59 ARG C C 175.229 0.300 1 240 59 59 ARG CA C 55.423 0.300 1 241 59 59 ARG CB C 29.638 0.300 1 242 59 59 ARG N N 122.353 0.300 1 243 60 60 SER H H 8.037 0.020 1 244 60 60 SER C C 175.326 0.300 1 245 60 60 SER CA C 55.350 0.300 1 246 60 60 SER CB C 62.628 0.300 1 247 60 60 SER N N 117.045 0.300 1 248 61 61 GLY H H 9.415 0.020 1 249 61 61 GLY C C 175.016 0.300 1 250 61 61 GLY CA C 46.525 0.300 1 251 61 61 GLY N N 118.635 0.300 1 252 62 62 GLU H H 9.091 0.020 1 253 62 62 GLU C C 176.503 0.300 1 254 62 62 GLU CA C 55.927 0.300 1 255 62 62 GLU CB C 29.274 0.300 1 256 62 62 GLU N N 125.493 0.300 1 257 63 63 GLY H H 7.829 0.020 1 258 63 63 GLY C C 172.155 0.300 1 259 63 63 GLY CA C 43.870 0.300 1 260 63 63 GLY N N 106.918 0.300 1 261 64 64 ARG H H 8.437 0.020 1 262 64 64 ARG C C 175.020 0.300 1 263 64 64 ARG CA C 54.483 0.300 1 264 64 64 ARG CB C 32.742 0.300 1 265 64 64 ARG N N 121.014 0.300 1 266 65 65 LEU H H 9.689 0.020 1 267 65 65 LEU C C 175.287 0.300 1 268 65 65 LEU CA C 53.243 0.300 1 269 65 65 LEU CB C 41.328 0.300 1 270 65 65 LEU N N 124.912 0.300 1 271 66 66 ASP H H 7.538 0.020 1 272 66 66 ASP CA C 51.717 0.300 1 273 66 66 ASP CB C 41.438 0.300 1 274 66 66 ASP N N 122.890 0.300 1 275 67 67 PRO C C 174.679 0.300 1 276 67 67 PRO CA C 62.682 0.300 1 277 67 67 PRO CB C 29.867 0.300 1 278 68 68 TYR H H 9.642 0.020 1 279 68 68 TYR CA C 58.552 0.300 1 280 68 68 TYR CB C 41.686 0.300 1 281 68 68 TYR N N 124.641 0.300 1 282 69 69 TRP H H 8.071 0.020 1 283 69 69 TRP C C 172.982 0.300 1 284 69 69 TRP CA C 56.378 0.300 1 285 69 69 TRP CB C 31.044 0.300 1 286 69 69 TRP N N 121.435 0.300 1 287 70 70 GLY H H 7.043 0.020 1 288 70 70 GLY C C 170.447 0.300 1 289 70 70 GLY CA C 45.130 0.300 1 290 70 70 GLY N N 111.655 0.300 1 291 71 71 ASP H H 7.866 0.020 1 292 71 71 ASP C C 176.022 0.300 1 293 71 71 ASP CA C 52.737 0.300 1 294 71 71 ASP CB C 43.536 0.300 1 295 71 71 ASP N N 118.072 0.300 1 296 72 72 VAL H H 8.172 0.020 1 297 72 72 VAL C C 177.725 0.300 1 298 72 72 VAL CA C 64.732 0.300 1 299 72 72 VAL CB C 30.851 0.300 1 300 72 72 VAL N N 125.293 0.300 1 301 73 73 LYS H H 7.852 0.020 1 302 73 73 LYS C C 178.958 0.300 1 303 73 73 LYS CA C 58.604 0.300 1 304 73 73 LYS CB C 30.827 0.300 1 305 73 73 LYS N N 121.041 0.300 1 306 74 74 GLN C C 175.952 0.300 1 307 74 74 GLN CA C 56.742 0.300 1 308 74 74 GLN CB C 29.345 0.300 1 309 75 75 ASP H H 7.885 0.020 1 310 75 75 ASP C C 175.232 0.300 1 311 75 75 ASP CA C 54.359 0.300 1 312 75 75 ASP CB C 37.973 0.300 1 313 75 75 ASP N N 115.276 0.300 1 314 76 76 LEU H H 7.614 0.020 1 315 76 76 LEU C C 174.436 0.300 1 316 76 76 LEU CA C 53.532 0.300 1 317 76 76 LEU CB C 47.866 0.300 1 318 76 76 LEU N N 116.129 0.300 1 319 77 77 VAL C C 171.488 0.300 1 320 77 77 VAL CA C 59.685 0.300 1 321 77 77 VAL CB C 35.054 0.300 1 322 78 78 SER H H 10.202 0.020 1 323 78 78 SER C C 174.138 0.300 1 324 78 78 SER CA C 56.425 0.300 1 325 78 78 SER CB C 67.432 0.300 1 326 78 78 SER N N 120.945 0.300 1 327 79 79 TYR H H 9.555 0.020 1 328 79 79 TYR C C 176.460 0.300 1 329 79 79 TYR CA C 57.250 0.300 1 330 79 79 TYR N N 121.014 0.300 1 331 80 80 CYS H H 7.949 0.020 1 332 80 80 CYS C C 173.278 0.300 1 333 80 80 CYS CA C 56.781 0.300 1 334 80 80 CYS CB C 37.500 0.300 1 335 80 80 CYS N N 109.945 0.300 1 336 81 81 GLY H H 7.285 0.020 1 337 81 81 GLY C C 167.837 0.300 1 338 81 81 GLY CA C 44.044 0.300 1 339 81 81 GLY N N 108.568 0.300 1 340 82 82 PRO C C 172.617 0.300 1 341 82 82 PRO CA C 61.558 0.300 1 342 82 82 PRO CB C 31.629 0.300 1 343 83 83 TRP H H 7.824 0.020 1 344 83 83 TRP C C 178.058 0.300 1 345 83 83 TRP CA C 59.131 0.300 1 346 83 83 TRP CB C 28.713 0.300 1 347 83 83 TRP N N 117.392 0.300 1 348 84 84 LYS H H 10.949 0.020 1 349 84 84 LYS C C 177.142 0.300 1 350 84 84 LYS CA C 54.382 0.300 1 351 84 84 LYS CB C 33.250 0.300 1 352 84 84 LYS N N 127.765 0.300 1 353 85 85 LEU H H 5.719 0.020 1 354 85 85 LEU CA C 54.503 0.300 1 355 85 85 LEU CB C 38.442 0.300 1 356 85 85 LEU N N 117.829 0.300 1 357 86 86 ASP H H 8.243 0.020 1 358 86 86 ASP C C 176.252 0.300 1 359 86 86 ASP CA C 52.943 0.300 1 360 86 86 ASP CB C 41.740 0.300 1 361 86 86 ASP N N 121.808 0.300 1 362 87 87 ALA H H 8.314 0.020 1 363 87 87 ALA C C 175.015 0.300 1 364 87 87 ALA CA C 52.414 0.300 1 365 87 87 ALA CB C 19.052 0.300 1 366 87 87 ALA N N 125.758 0.300 1 367 88 88 ALA H H 8.225 0.020 1 368 88 88 ALA C C 178.537 0.300 1 369 88 88 ALA CA C 49.350 0.300 1 370 88 88 ALA CB C 21.866 0.300 1 371 88 88 ALA N N 120.171 0.300 1 372 89 89 TRP H H 9.380 0.020 1 373 89 89 TRP C C 176.856 0.300 1 374 89 89 TRP CA C 56.539 0.300 1 375 89 89 TRP CB C 27.811 0.300 1 376 89 89 TRP N N 123.439 0.300 1 377 90 90 ASP H H 8.692 0.020 1 378 90 90 ASP C C 176.046 0.300 1 379 90 90 ASP CA C 53.956 0.300 1 380 90 90 ASP CB C 39.251 0.300 1 381 90 90 ASP N N 129.956 0.300 1 382 91 91 GLY C C 173.282 0.300 1 383 91 91 GLY CA C 43.874 0.300 1 384 92 92 LEU H H 7.943 0.020 1 385 92 92 LEU C C 177.153 0.300 1 386 92 92 LEU CA C 55.508 0.300 1 387 92 92 LEU CB C 46.396 0.300 1 388 92 92 LEU N N 119.146 0.300 1 389 93 93 SER H H 9.942 0.020 1 390 93 93 SER C C 174.738 0.300 1 391 93 93 SER CA C 59.169 0.300 1 392 93 93 SER CB C 63.851 0.300 1 393 93 93 SER N N 117.763 0.300 1 394 94 94 GLU H H 8.795 0.020 1 395 94 94 GLU C C 175.722 0.300 1 396 94 94 GLU CA C 57.611 0.300 1 397 94 94 GLU CB C 30.313 0.300 1 398 94 94 GLU N N 118.879 0.300 1 399 95 95 VAL H H 8.959 0.020 1 400 95 95 VAL C C 174.877 0.300 1 401 95 95 VAL CA C 58.175 0.300 1 402 95 95 VAL CB C 33.845 0.300 1 403 95 95 VAL N N 111.867 0.300 1 404 96 96 GLN H H 8.750 0.020 1 405 96 96 GLN C C 175.531 0.300 1 406 96 96 GLN CA C 53.227 0.300 1 407 96 96 GLN CB C 29.672 0.300 1 408 96 96 GLN N N 115.260 0.300 1 409 97 97 LEU H H 9.096 0.020 1 410 97 97 LEU C C 173.778 0.300 1 411 97 97 LEU CA C 53.215 0.300 1 412 97 97 LEU CB C 43.082 0.300 1 413 97 97 LEU N N 124.019 0.300 1 414 98 98 LEU H H 8.800 0.020 1 415 98 98 LEU C C 173.581 0.300 1 416 98 98 LEU CA C 53.099 0.300 1 417 98 98 LEU CB C 39.494 0.300 1 418 98 98 LEU N N 133.770 0.300 1 419 99 99 ALA H H 7.930 0.020 1 420 99 99 ALA C C 177.376 0.300 1 421 99 99 ALA CA C 51.390 0.300 1 422 99 99 ALA CB C 17.493 0.300 1 423 99 99 ALA N N 122.179 0.300 1 424 100 100 VAL H H 7.008 0.020 1 425 100 100 VAL CA C 58.355 0.300 1 426 100 100 VAL CB C 29.773 0.300 1 427 100 100 VAL N N 121.471 0.300 1 428 102 102 PRO C C 178.308 0.300 1 429 102 102 PRO CA C 62.426 0.300 1 430 102 102 PRO CB C 30.708 0.300 1 431 103 103 GLY H H 8.972 0.020 1 432 103 103 GLY C C 173.139 0.300 1 433 103 103 GLY CA C 45.606 0.300 1 434 103 103 GLY N N 111.854 0.300 1 435 104 104 GLU H H 7.671 0.020 1 436 104 104 GLU C C 175.320 0.300 1 437 104 104 GLU CA C 53.466 0.300 1 438 104 104 GLU CB C 32.936 0.300 1 439 104 104 GLU N N 118.126 0.300 1 440 105 105 ARG H H 8.408 0.020 1 441 105 105 ARG C C 174.998 0.300 1 442 105 105 ARG CA C 55.470 0.300 1 443 105 105 ARG CB C 29.670 0.300 1 444 105 105 ARG N N 119.837 0.300 1 445 106 106 ALA H H 8.187 0.020 1 446 106 106 ALA C C 177.493 0.300 1 447 106 106 ALA CA C 51.506 0.300 1 448 106 106 ALA CB C 18.322 0.300 1 449 106 106 ALA N N 122.364 0.300 1 450 107 107 LYS H H 8.796 0.020 1 451 107 107 LYS C C 172.983 0.300 1 452 107 107 LYS CA C 54.919 0.300 1 453 107 107 LYS CB C 35.100 0.300 1 454 107 107 LYS N N 122.030 0.300 1 455 108 108 ASN H H 8.403 0.020 1 456 108 108 ASN C C 174.275 0.300 1 457 108 108 ASN CA C 52.737 0.300 1 458 108 108 ASN CB C 38.244 0.300 1 459 108 108 ASN N N 121.866 0.300 1 460 109 109 ILE H H 9.025 0.020 1 461 109 109 ILE C C 174.111 0.300 1 462 109 109 ILE CA C 58.992 0.300 1 463 109 109 ILE CB C 39.471 0.300 1 464 109 109 ILE N N 122.471 0.300 1 465 110 110 GLN H H 9.172 0.020 1 466 110 110 GLN CA C 54.477 0.300 1 467 110 110 GLN CB C 29.508 0.300 1 468 110 110 GLN N N 129.332 0.300 1 469 111 111 THR C C 170.429 0.300 1 470 111 111 THR CA C 60.355 0.300 1 471 111 111 THR CB C 69.504 0.300 1 472 112 112 LEU H H 8.171 0.020 1 473 112 112 LEU C C 174.251 0.300 1 474 112 112 LEU CA C 50.927 0.300 1 475 112 112 LEU CB C 42.190 0.300 1 476 112 112 LEU N N 128.577 0.300 1 477 120 120 ASP H H 7.898 0.020 1 478 120 120 ASP C C 175.104 0.300 1 479 120 120 ASP CA C 53.829 0.300 1 480 120 120 ASP CB C 41.651 0.300 1 481 120 120 ASP N N 116.669 0.300 1 482 121 121 GLY H H 7.449 0.020 1 483 121 121 GLY C C 173.548 0.300 1 484 121 121 GLY CA C 43.795 0.300 1 485 121 121 GLY N N 108.250 0.300 1 486 122 122 ASP H H 8.678 0.020 1 487 122 122 ASP C C 176.763 0.300 1 488 122 122 ASP CA C 53.828 0.300 1 489 122 122 ASP CB C 40.555 0.300 1 490 122 122 ASP N N 122.816 0.300 1 491 134 134 THR H H 8.274 0.020 1 492 134 134 THR CA C 63.196 0.300 1 493 134 134 THR CB C 69.130 0.300 1 494 134 134 THR N N 115.713 0.300 1 495 135 135 SER H H 8.356 0.020 1 496 135 135 SER C C 172.492 0.300 1 497 135 135 SER CA C 60.570 0.300 1 498 135 135 SER N N 119.559 0.300 1 499 136 136 GLY H H 9.344 0.020 1 500 136 136 GLY C C 172.554 0.300 1 501 136 136 GLY CA C 43.888 0.300 1 502 136 136 GLY N N 111.348 0.300 1 503 137 137 SER H H 7.798 0.020 1 504 137 137 SER C C 171.587 0.300 1 505 137 137 SER CA C 58.586 0.300 1 506 137 137 SER CB C 62.878 0.300 1 507 137 137 SER N N 115.660 0.300 1 508 138 138 PRO C C 173.662 0.300 1 509 138 138 PRO CA C 62.325 0.300 1 510 138 138 PRO CB C 32.425 0.300 1 511 139 139 ILE H H 8.563 0.020 1 512 139 139 ILE C C 174.707 0.300 1 513 139 139 ILE CA C 59.202 0.300 1 514 139 139 ILE CB C 37.666 0.300 1 515 139 139 ILE N N 120.317 0.300 1 516 140 140 LEU H H 9.899 0.020 1 517 140 140 LEU C C 177.675 0.300 1 518 140 140 LEU CA C 53.290 0.300 1 519 140 140 LEU CB C 45.434 0.300 1 520 140 140 LEU N N 126.838 0.300 1 521 141 141 ASP H H 8.492 0.020 1 522 141 141 ASP C C 177.845 0.300 1 523 141 141 ASP CA C 51.247 0.300 1 524 141 141 ASP CB C 41.958 0.300 1 525 141 141 ASP N N 117.335 0.300 1 526 142 142 LYS H H 7.830 0.020 1 527 142 142 LYS C C 177.516 0.300 1 528 142 142 LYS CA C 56.999 0.300 1 529 142 142 LYS CB C 30.474 0.300 1 530 142 142 LYS N N 115.033 0.300 1 531 143 143 CYS H H 7.899 0.020 1 532 143 143 CYS C C 175.213 0.300 1 533 143 143 CYS CA C 55.228 0.300 1 534 143 143 CYS CB C 40.256 0.300 1 535 143 143 CYS N N 117.692 0.300 1 536 144 144 GLY H H 9.001 0.020 1 537 144 144 GLY C C 173.139 0.300 1 538 144 144 GLY CA C 45.081 0.300 1 539 144 144 GLY N N 110.442 0.300 1 540 145 145 ARG H H 8.225 0.020 1 541 145 145 ARG C C 175.993 0.300 1 542 145 145 ARG CA C 54.712 0.300 1 543 145 145 ARG CB C 29.471 0.300 1 544 145 145 ARG N N 119.026 0.300 1 545 146 146 VAL H H 8.545 0.020 1 546 146 146 VAL C C 176.558 0.300 1 547 146 146 VAL CA C 62.469 0.300 1 548 146 146 VAL CB C 30.149 0.300 1 549 146 146 VAL N N 119.886 0.300 1 550 147 147 ILE H H 9.039 0.020 1 551 147 147 ILE C C 174.044 0.300 1 552 147 147 ILE CA C 60.489 0.300 1 553 147 147 ILE CB C 37.448 0.300 1 554 147 147 ILE N N 122.647 0.300 1 555 148 148 GLY H H 7.414 0.020 1 556 148 148 GLY C C 169.813 0.300 1 557 148 148 GLY CA C 43.627 0.300 1 558 148 148 GLY N N 104.863 0.300 1 559 149 149 LEU H H 9.472 0.020 1 560 149 149 LEU C C 177.113 0.300 1 561 149 149 LEU CA C 52.772 0.300 1 562 149 149 LEU CB C 43.419 0.300 1 563 149 149 LEU N N 116.734 0.300 1 564 150 150 TYR H H 9.337 0.020 1 565 150 150 TYR C C 176.736 0.300 1 566 150 150 TYR CA C 57.821 0.300 1 567 150 150 TYR N N 123.248 0.300 1 568 151 151 GLY H H 8.494 0.020 1 569 151 151 GLY C C 173.281 0.300 1 570 151 151 GLY CA C 44.671 0.300 1 571 151 151 GLY N N 112.799 0.300 1 572 152 152 ASN H H 8.609 0.020 1 573 152 152 ASN C C 175.551 0.300 1 574 152 152 ASN CA C 52.526 0.300 1 575 152 152 ASN CB C 38.172 0.300 1 576 152 152 ASN N N 119.112 0.300 1 577 159 159 GLY H H 8.425 0.020 1 578 159 159 GLY C C 174.082 0.300 1 579 159 159 GLY CA C 44.780 0.300 1 580 159 159 GLY N N 108.178 0.300 1 581 160 160 SER H H 7.771 0.020 1 582 160 160 SER C C 171.270 0.300 1 583 160 160 SER CA C 58.193 0.300 1 584 160 160 SER CB C 63.741 0.300 1 585 160 160 SER N N 116.870 0.300 1 586 167 167 GLN H H 8.834 0.020 1 587 167 167 GLN C C 175.804 0.300 1 588 167 167 GLN CA C 52.109 0.300 1 589 167 167 GLN CB C 32.162 0.300 1 590 167 167 GLN N N 129.019 0.300 1 591 168 168 GLY H H 8.385 0.020 1 592 168 168 GLY C C 172.382 0.300 1 593 168 168 GLY CA C 43.793 0.300 1 594 168 168 GLY N N 115.539 0.300 1 595 169 169 LYS H H 8.101 0.020 1 596 169 169 LYS C C 175.607 0.300 1 597 169 169 LYS CA C 54.667 0.300 1 598 169 169 LYS CB C 33.087 0.300 1 599 169 169 LYS N N 121.736 0.300 1 600 170 170 ARG H H 8.655 0.020 1 601 170 170 ARG C C 176.201 0.300 1 602 170 170 ARG CA C 55.224 0.300 1 603 170 170 ARG CB C 29.779 0.300 1 604 170 170 ARG N N 125.116 0.300 1 605 171 171 GLU H H 8.589 0.020 1 606 171 171 GLU CA C 55.557 0.300 1 607 171 171 GLU CB C 29.747 0.300 1 608 171 171 GLU N N 125.160 0.300 1 609 172 172 GLU C C 176.321 0.300 1 610 172 172 GLU CA C 55.693 0.300 1 611 172 172 GLU CB C 29.570 0.300 1 612 173 173 GLU H H 8.586 0.020 1 613 173 173 GLU C C 176.411 0.300 1 614 173 173 GLU CA C 55.816 0.300 1 615 173 173 GLU CB C 29.487 0.300 1 616 173 173 GLU N N 122.470 0.300 1 617 174 174 THR H H 8.400 0.020 1 618 174 174 THR C C 172.693 0.300 1 619 174 174 THR CA C 59.580 0.300 1 620 174 174 THR CB C 69.233 0.300 1 621 174 174 THR N N 119.090 0.300 1 622 175 175 PRO C C 176.908 0.300 1 623 175 175 PRO CA C 62.604 0.300 1 624 175 175 PRO CB C 31.148 0.300 1 625 176 176 VAL H H 8.345 0.020 1 626 176 176 VAL C C 175.482 0.300 1 627 176 176 VAL CA C 61.977 0.300 1 628 176 176 VAL CB C 31.901 0.300 1 629 176 176 VAL N N 120.953 0.300 1 630 177 177 GLU H H 7.982 0.020 1 631 177 177 GLU C C 180.956 0.300 1 632 177 177 GLU CA C 57.461 0.300 1 633 177 177 GLU CB C 30.316 0.300 1 634 177 177 GLU N N 129.091 0.300 1 stop_ save_