data_4617 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of hetero complex of non structural protein (NS) of hepatitis C virus (HCV) and synthetic peptidic compound ; _BMRB_accession_number 4617 _BMRB_flat_file_name bmr4617.str _Entry_type original _Submission_date 2000-01-17 _Accession_date 2000-09-07 _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 Barbato G. . . 2 Cicero D. O. . 3 Cordier F. . . 4 Narjes F. . . 5 Gerlach B. . . 6 Sambucini S. . . 7 Grzesiek S. . . 8 Matassa V. G. . 9 DeFrancesco R. . . 10 Bazzo R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 268 "coupling constants" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-04 update BMRB 'update entry release, etc.' 2001-03-08 original author 'original release' stop_ _Original_release_date 2000-09-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Inhibitor binding induces active site stabilization of the HCV NS3 protein serine protease domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20183601 _PubMed_ID 10716920 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barbato G. . . 2 Cicero D. O. . 3 Cordier F. . . 4 Narjes F. . . 5 Gerlach B. . . 6 Sambucini S. . . 7 Grzesiek S. . . 8 Matassa V. G. . 9 DeFrancesco R. . . 10 Bazzo R. . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 19 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1195 _Page_last 1206 _Year 2000 _Details . loop_ _Keyword Hydrolase 'hepatitis C virus' 'non structural protein' 'serine protease' stop_ save_ ################################## # Molecular system description # ################################## save_system_HCV_NS3 _Saveframe_category molecular_system _Mol_system_name 'serine protease' _Abbreviation_common 'HCV NS3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HCV NS3' $HCV_NS3 'Zn 2+' $ZN 'modified tripeptide inhibitor' $inhibitor stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'other bound and free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HCV_NS3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'serine protease' _Name_variant '6 residues inserted at the C terminal (ALA SER LYS LYS LYS LYS)' _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 186 _Mol_residue_sequence ; APITAYSQQTRGLLGCIITS LTGRDKNQVEGEVQVVSTAT QSFLATCVNGVCWTVYHGAG SKTLAGPKGPITQMYTNVDQ DLVGWQAPPGARSLTPCTCG SSDLYLVTRHADVIPVRRRG DSRGSLLSPRPVSYLKGSSG GPLLCPSGHAVGIFRAAVCT RGVAKAVDFVPVESMETTMR ASKKKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 ILE 4 THR 5 ALA 6 TYR 7 SER 8 GLN 9 GLN 10 THR 11 ARG 12 GLY 13 LEU 14 LEU 15 GLY 16 CYS 17 ILE 18 ILE 19 THR 20 SER 21 LEU 22 THR 23 GLY 24 ARG 25 ASP 26 LYS 27 ASN 28 GLN 29 VAL 30 GLU 31 GLY 32 GLU 33 VAL 34 GLN 35 VAL 36 VAL 37 SER 38 THR 39 ALA 40 THR 41 GLN 42 SER 43 PHE 44 LEU 45 ALA 46 THR 47 CYS 48 VAL 49 ASN 50 GLY 51 VAL 52 CYS 53 TRP 54 THR 55 VAL 56 TYR 57 HIS 58 GLY 59 ALA 60 GLY 61 SER 62 LYS 63 THR 64 LEU 65 ALA 66 GLY 67 PRO 68 LYS 69 GLY 70 PRO 71 ILE 72 THR 73 GLN 74 MET 75 TYR 76 THR 77 ASN 78 VAL 79 ASP 80 GLN 81 ASP 82 LEU 83 VAL 84 GLY 85 TRP 86 GLN 87 ALA 88 PRO 89 PRO 90 GLY 91 ALA 92 ARG 93 SER 94 LEU 95 THR 96 PRO 97 CYS 98 THR 99 CYS 100 GLY 101 SER 102 SER 103 ASP 104 LEU 105 TYR 106 LEU 107 VAL 108 THR 109 ARG 110 HIS 111 ALA 112 ASP 113 VAL 114 ILE 115 PRO 116 VAL 117 ARG 118 ARG 119 ARG 120 GLY 121 ASP 122 SER 123 ARG 124 GLY 125 SER 126 LEU 127 LEU 128 SER 129 PRO 130 ARG 131 PRO 132 VAL 133 SER 134 TYR 135 LEU 136 LYS 137 GLY 138 SER 139 SER 140 GLY 141 GLY 142 PRO 143 LEU 144 LEU 145 CYS 146 PRO 147 SER 148 GLY 149 HIS 150 ALA 151 VAL 152 GLY 153 ILE 154 PHE 155 ARG 156 ALA 157 ALA 158 VAL 159 CYS 160 THR 161 ARG 162 GLY 163 VAL 164 ALA 165 LYS 166 ALA 167 VAL 168 ASP 169 PHE 170 VAL 171 PRO 172 VAL 173 GLU 174 SER 175 MET 176 GLU 177 THR 178 THR 179 MET 180 ARG 181 ALA 182 SER 183 LYS 184 LYS 185 LYS 186 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1A1Q 'Hepatitis C Virus Ns3 Proteinase' 97.31 189 99.45 100.00 8.37e-101 PDB 1BT7 'The Solution Nmr Structure Of The N-Terminal Protease Domain Of The Hepatitis C Virus (Hcv) Ns3-Protein, From Bk Strain' 100.00 186 100.00 100.00 4.15e-104 PDB 1CU1 'Crystal Structure Of An Enzyme Complex From Hepatitis C Virus' 96.24 645 99.44 100.00 8.30e-100 PDB 1DXW 'Structure Of Hetero Complex Of Non Structural Protein (Ns) Of Hepatitis C Virus (Hcv) And Synthetic Peptidic Compound' 100.00 186 100.00 100.00 4.15e-104 PDB 1JXP 'Bk Strain Hepatitis C Virus (Hcv) Ns3-Ns4a' 100.00 186 100.00 100.00 4.15e-104 PDB 1NS3 'Structure Of Hcv Protease (Bk Strain)' 98.92 186 98.91 98.91 7.83e-102 DBJ BAA09073 'polyprotein [Hepatitis C virus]' 97.31 3010 99.45 100.00 5.47e-101 DBJ BAA09075 'polyprotein [Hepatitis C virus]' 97.31 3010 99.45 100.00 5.47e-101 DBJ BAA28501 'polyprotein [Hepatitis C virus]' 97.31 361 98.34 100.00 6.74e-101 DBJ BAA28506 'polyprotein [Hepatitis C virus]' 97.31 234 98.34 100.00 6.10e-101 DBJ BAA28507 'polyprotein [Hepatitis C virus]' 97.31 234 98.34 100.00 6.46e-101 EMBL CAA03854 'polyprotein [Hepatitis C virus]' 97.31 3010 98.34 99.45 8.03e-100 EMBL CAB46677 'polyprotein [Hepatitis C virus subtype 1b]' 97.31 3010 98.90 100.00 1.27e-100 EMBL CAB46911 'non-structural polyprotein [Hepatitis C virus]' 97.31 2201 98.90 100.00 5.16e-101 EMBL CAB46913 'non-structural polyprotein [Hepatitis C virus]' 97.31 1985 98.90 100.00 4.59e-101 EMBL CAB46915 'non-structural polyprotein [Hepatitis C virus]' 97.31 2201 98.90 100.00 5.16e-101 GenBank AAA86907 'polyprotein [Hepatitis C virus subtype 1b]' 97.31 3010 98.34 100.00 3.03e-100 GenBank AAD50312 'polyprotein precursor [Hepatitis C virus subtype 1b]' 97.31 3010 98.34 100.00 1.36e-100 GenBank AAD56182 'polyprotein [Hepatitis C virus subtype 1b]' 97.31 3010 98.34 98.90 9.57e-100 GenBank AAD56196 'polyprotein [Hepatitis C virus subtype 1b]' 97.31 3010 98.34 99.45 5.75e-100 GenBank AAF61205 'polyprotein [Hepatitis C virus subtype 1b]' 97.31 3008 98.90 100.00 1.46e-100 SWISS-PROT Q9WMX2 'Genome polyprotein [(Capsid protein C) (p21); p19; (gp32) (gp35); (NS1) (gp68) (gp70); p7; (p23); (NS3P) (p70); (NS4A) (p8)]' 97.31 3010 98.90 100.00 1.27e-100 stop_ save_ save_inhibitor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'modified tripeptide inhibitor' _Molecular_mass . _Mol_thiol_state 'not present' _Details ; THE INHIBITOR FORMS A COVALENT COMPLEX WITH THE PROTEASE BY FORMATION OF AN ALPHA-DIOL ON RESIDUE ABK (new ID: FKI): CH2-CF2(H) CH2-CF2(H) / / GLU-LEU-NH-CH + PROTEASE-SER-OG --> GLU-LEU-NH-CH OG--SER-P \ \ / C==O C / / \ C==O C OH / / \\ HO HO O ; _Residue_count 3 _Mol_residue_sequence ; ELX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 188 GLU 2 189 LEU 3 190 FKI stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_FKI _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID' _BMRB_code FKI _PDB_code FKI _Standard_residue_derivative . _Molecular_mass 167.111 _Mol_paramagnetic . _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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? H2 H2 H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB1 HB1 H . 0 . ? HG HG H . 0 . ? HE1 HE1 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 SING N CA ? ? SING N H2 ? ? SING N H1 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C CD ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB1 ? ? SING CG F1 ? ? SING CG F2 ? ? SING CG HG ? ? SING CD OE1 ? ? DOUB CD OE2 ? ? SING OE1 HE1 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 15 17:54:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 _Details $HCV_NS3 HCV 11105 Viruses . Hepacivirus 'Hepatitis C virus' 'isolated BK' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $HCV_NS3 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HCV_NS3 . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_not_reported_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'not reported' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . C 13 . ppm 0 . . . . . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'HCV NS3' _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 . 22 THR CA C 62.39 . . 2 . 22 THR CB C 14.23 . . 3 . 24 ARG CA C 56.53 . . 4 . 24 ARG CB C 30.86 . . 5 . 25 ASP CA C 54.32 . . 6 . 25 ASP CB C 41.67 . . 7 . 26 LYS CA C 57.30 . . 8 . 26 LYS CB C 32.38 . . 9 . 27 ASN CA C 53.52 . . 10 . 27 ASN CB C 38.77 . . 11 . 28 GLN CA C 56.37 . . 12 . 28 GLN CB C 29.50 . . 13 . 29 VAL CA C 62.18 . . 14 . 29 VAL CB C 29.76 . . 15 . 30 GLU CA C 56.86 . . 16 . 30 GLU CB C 30.08 . . 17 . 32 GLU CA C 60.84 . . 18 . 32 GLU CB C 33.18 . . 19 . 33 VAL CA C 60.26 . . 20 . 33 VAL CB C 34.60 . . 21 . 34 GLN CA C 53.45 . . 22 . 34 GLN CB C 33.56 . . 23 . 35 VAL CA C 62.63 . . 24 . 35 VAL CB C 32.38 . . 25 . 36 VAL CA C 58.53 . . 26 . 36 VAL CB C 34.64 . . 27 . 37 SER CA C 57.63 . . 28 . 37 SER CB C 66.92 . . 29 . 38 THR CA C 59.83 . . 30 . 38 THR CB C 71.34 . . 31 . 39 ALA CA C 54.70 . . 32 . 39 ALA CB C 19.11 . . 33 . 40 THR CA C 61.58 . . 34 . 40 THR CB C 70.40 . . 35 . 41 GLN CA C 55.65 . . 36 . 41 GLN CB C 33.19 . . 37 . 42 SER CA C 57.27 . . 38 . 42 SER CB C 65.67 . . 39 . 43 PHE CA C 57.31 . . 40 . 43 PHE CB C 35.23 . . 41 . 44 LEU CA C 54.02 . . 42 . 44 LEU CB C 46.08 . . 43 . 45 ALA CA C 50.77 . . 44 . 45 ALA CB C 23.87 . . 45 . 46 THR CA C 62.99 . . 46 . 46 THR CB C 32.68 . . 47 . 47 CYS CA C 57.53 . . 48 . 47 CYS CB C 28.02 . . 49 . 48 VAL CA C 60.96 . . 50 . 48 VAL CB C 34.54 . . 51 . 49 ASN CA C 53.84 . . 52 . 49 ASN CB C 38.07 . . 53 . 51 VAL CA C 61.48 . . 54 . 51 VAL CB C 35.23 . . 55 . 52 CYS CA C 58.66 . . 56 . 52 CYS CB C 27.80 . . 57 . 53 TRP CA C 55.46 . . 58 . 53 TRP CB C 34.21 . . 59 . 54 THR CA C 60.39 . . 60 . 54 THR CB C 14.23 . . 61 . 55 VAL CA C 58.42 . . 62 . 55 VAL CB C 31.74 . . 63 . 59 ALA CA C 52.74 . . 64 . 59 ALA CB C 22.90 . . 65 . 61 SER CA C 59.38 . . 66 . 61 SER CB C 64.86 . . 67 . 62 LYS CA C 54.75 . . 68 . 62 LYS CB C 35.45 . . 69 . 63 THR CA C 63.30 . . 70 . 63 THR CB C 69.11 . . 71 . 64 LEU CA C 53.43 . . 72 . 64 LEU CB C 46.45 . . 73 . 65 ALA CA C 51.29 . . 74 . 65 ALA CB C 21.80 . . 75 . 67 PRO CA C 64.96 . . 76 . 67 PRO CB C 32.66 . . 77 . 68 LYS CA C 54.86 . . 78 . 68 LYS CB C 32.68 . . 79 . 70 PRO CA C 63.37 . . 80 . 70 PRO CB C 32.57 . . 81 . 71 ILE CA C 59.70 . . 82 . 71 ILE CB C 40.50 . . 83 . 72 THR CA C 61.57 . . 84 . 72 THR CB C 69.00 . . 85 . 73 GLN CA C 57.51 . . 86 . 73 GLN CB C 28.08 . . 87 . 74 MET CA C 57.30 . . 88 . 74 MET CB C 35.98 . . 89 . 75 TYR CA C 55.17 . . 90 . 75 TYR CB C 41.62 . . 91 . 76 THR CA C 61.52 . . 92 . 76 THR CB C 72.52 . . 93 . 77 ASN CA C 52.33 . . 94 . 77 ASN CB C 39.82 . . 95 . 78 VAL CA C 66.37 . . 96 . 78 VAL CB C 31.55 . . 97 . 79 ASP CA C 57.36 . . 98 . 79 ASP CB C 41.09 . . 99 . 80 GLN CA C 54.32 . . 100 . 80 GLN CB C 29.10 . . 101 . 81 ASP CA C 54.73 . . 102 . 81 ASP CB C 39.87 . . 103 . 82 LEU CA C 54.04 . . 104 . 82 LEU CB C 49.22 . . 105 . 83 VAL CA C 61.40 . . 106 . 83 VAL CB C 36.09 . . 107 . 85 TRP CA C 57.03 . . 108 . 85 TRP CB C 31.41 . . 109 . 86 GLN CA C 57.60 . . 110 . 86 GLN CB C 29.32 . . 111 . 87 ALA CA C 50.84 . . 112 . 87 ALA CB C 18.67 . . 113 . 89 PRO CA C 64.04 . . 114 . 89 PRO CB C 31.54 . . 115 . 91 ALA CA C 52.57 . . 116 . 91 ALA CB C 19.91 . . 117 . 92 ARG CA C 57.20 . . 118 . 92 ARG CB C 31.29 . . 119 . 93 SER CA C 57.22 . . 120 . 93 SER CB C 66.24 . . 121 . 94 LEU CA C 54.13 . . 122 . 94 LEU CB C 44.48 . . 123 . 95 THR CA C 59.92 . . 124 . 95 THR CB C 70.16 . . 125 . 101 SER CA C 59.38 . . 126 . 101 SER CB C 63.47 . . 127 . 102 SER CA C 59.31 . . 128 . 102 SER CB C 64.17 . . 129 . 103 ASP CA C 54.70 . . 130 . 103 ASP CB C 41.49 . . 131 . 104 LEU CA C 51.86 . . 132 . 104 LEU CB C 46.32 . . 133 . 105 TYR CA C 57.37 . . 134 . 105 TYR CB C 41.10 . . 135 . 106 LEU CA C 54.13 . . 136 . 106 LEU CB C 44.48 . . 137 . 107 VAL CA C 61.74 . . 138 . 107 VAL CB C 32.35 . . 139 . 108 THR CA C 59.42 . . 140 . 108 THR CB C 72.61 . . 141 . 109 ARG CA C 57.34 . . 142 . 109 ARG CB C 29.20 . . 143 . 110 HIS CA C 54.99 . . 144 . 110 HIS CB C 30.36 . . 145 . 111 ALA CA C 53.25 . . 146 . 111 ALA CB C 55.83 . . 147 . 112 ASP CA C 53.40 . . 148 . 112 ASP CB C 42.41 . . 149 . 115 PRO CA C 63.43 . . 150 . 115 PRO CB C 32.76 . . 151 . 116 VAL CA C 59.87 . . 152 . 116 VAL CB C 36.58 . . 153 . 117 ARG CA C 53.11 . . 154 . 117 ARG CB C 31.43 . . 155 . 118 ARG CA C 59.76 . . 156 . 118 ARG CB C 31.58 . . 157 . 119 ARG CA C 54.58 . . 158 . 119 ARG CB C 31.85 . . 159 . 121 ASP CA C 57.10 . . 160 . 121 ASP CB C 40.81 . . 161 . 122 SER CA C 56.54 . . 162 . 122 SER CB C 64.31 . . 163 . 123 ARG CA C 53.87 . . 164 . 123 ARG CB C 34.82 . . 165 . 125 SER CA C 58.28 . . 166 . 125 SER CB C 64.51 . . 167 . 126 LEU CA C 55.30 . . 168 . 126 LEU CB C 41.86 . . 169 . 127 LEU CA C 57.23 . . 170 . 127 LEU CB C 40.91 . . 171 . 128 SER CA C 54.88 . . 172 . 128 SER CB C 63.83 . . 173 . 129 PRO CA C 63.14 . . 174 . 129 PRO CB C 32.54 . . 175 . 130 ARG CA C 51.63 . . 176 . 130 ARG CB C 33.48 . . 177 . 131 PRO CA C 63.24 . . 178 . 131 PRO CB C 32.07 . . 179 . 132 VAL CA C 66.01 . . 180 . 132 VAL CB C 31.78 . . 181 . 133 SER CA C 60.98 . . 182 . 133 SER CB C 62.31 . . 183 . 134 TYR CA C 60.66 . . 184 . 134 TYR CB C 39.57 . . 185 . 135 LEU CA C 55.39 . . 186 . 135 LEU CB C 42.24 . . 187 . 136 LYS CA C 57.79 . . 188 . 136 LYS CB C 31.95 . . 189 . 138 SER CA C 59.82 . . 190 . 138 SER CB C 63.77 . . 191 . 139 SER CA C 60.51 . . 192 . 139 SER CB C 65.87 . . 193 . 142 PRO CA C 63.61 . . 194 . 142 PRO CB C 31.34 . . 195 . 143 LEU CA C 54.68 . . 196 . 143 LEU CB C 42.23 . . 197 . 144 LEU CA C 52.70 . . 198 . 144 LEU CB C 45.82 . . 199 . 145 CYS CA C 56.43 . . 200 . 145 CYS CB C 29.54 . . 201 . 146 PRO CA C 66.81 . . 202 . 146 PRO CB C 32.11 . . 203 . 149 HIS CA C 53.72 . . 204 . 149 HIS CB C 32.39 . . 205 . 150 ALA CA C 52.24 . . 206 . 150 ALA CB C 19.90 . . 207 . 151 VAL CA C 63.27 . . 208 . 151 VAL CB C 33.26 . . 209 . 153 ILE CA C 58.65 . . 210 . 153 ILE CB C 41.71 . . 211 . 154 PHE CA C 57.81 . . 212 . 154 PHE CB C 39.82 . . 213 . 155 ARG CA C 56.78 . . 214 . 155 ARG CB C 35.00 . . 215 . 156 ALA CA C 50.88 . . 216 . 156 ALA CB C 23.70 . . 217 . 157 ALA CA C 50.56 . . 218 . 157 ALA CB C 21.80 . . 219 . 158 VAL CA C 62.70 . . 220 . 158 VAL CB C 30.79 . . 221 . 159 CYS CA C 57.45 . . 222 . 159 CYS CB C 32.19 . . 223 . 160 THR CA C 61.89 . . 224 . 160 THR CB C 71.04 . . 225 . 163 VAL CA C 62.30 . . 226 . 163 VAL CB C 33.72 . . 227 . 164 ALA CA C 52.04 . . 228 . 164 ALA CB C 19.92 . . 229 . 165 LYS CA C 55.72 . . 230 . 165 LYS CB C 34.18 . . 231 . 166 ALA CA C 51.28 . . 232 . 166 ALA CB C 21.97 . . 233 . 167 VAL CA C 59.38 . . 234 . 167 VAL CB C 35.45 . . 235 . 168 ASP CA C 52.81 . . 236 . 168 ASP CB C 44.39 . . 237 . 169 PHE CA C 54.58 . . 238 . 169 PHE CB C 43.96 . . 239 . 170 VAL CA C 59.75 . . 240 . 170 VAL CB C 33.27 . . 241 . 171 PRO CA C 62.71 . . 242 . 171 PRO CB C 33.23 . . 243 . 172 VAL CA C 63.98 . . 244 . 172 VAL CB C 31.58 . . 245 . 173 GLU CA C 61.19 . . 246 . 173 GLU CB C 28.70 . . 247 . 174 SER CA C 61.47 . . 248 . 174 SER CB C 62.72 . . 249 . 175 MET CA C 59.17 . . 250 . 175 MET CB C 30.98 . . 251 . 176 GLU CA C 59.57 . . 252 . 176 GLU CB C 29.24 . . 253 . 177 THR CA C 66.21 . . 254 . 177 THR CB C 68.55 . . 255 . 178 THR CA C 67.49 . . 256 . 178 THR CB C 68.58 . . 257 . 179 MET CA C 58.49 . . 258 . 179 MET CB C 31.98 . . 259 . 180 ARG CA C 58.78 . . 260 . 180 ARG CB C 30.36 . . 261 . 181 ALA CA C 53.52 . . 262 . 181 ALA CB C 18.79 . . 263 . 182 SER CA C 59.97 . . 264 . 182 SER CB C 64.06 . . 265 . 183 LYS CA C 56.65 . . 266 . 183 LYS CB C 32.94 . . 267 . 184 LYS CA C 56.50 . . 268 . 184 LYS CB C 33.14 . . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'HCV NS3' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 25 ASP H 25 ASP HA 7.0 . . 0.5 2 3JHNHA 27 ASN H 27 ASN HA 6.8 . . 0.5 3 3JHNHA 29 VAL H 29 VAL HA 8.0 . . 0.5 4 3JHNHA 30 GLU H 30 GLU HA 5.7 . . 0.5 5 3JHNHA 34 GLN H 34 GLN HA 8.2 . . 0.5 6 3JHNHA 35 VAL H 35 VAL HA 7.5 . . 0.5 7 3JHNHA 36 VAL H 36 VAL HA 8.4 . . 0.5 8 3JHNHA 37 SER H 37 SER HA 7.8 . . 0.5 9 3JHNHA 38 THR H 38 THR HA 12.0 . . 0.5 10 3JHNHA 40 THR H 40 THR HA 10.0 . . 0.5 11 3JHNHA 41 GLN H 41 GLN HA 6.8 . . 0.5 12 3JHNHA 42 SER H 42 SER HA 9.4 . . 0.5 13 3JHNHA 43 PHE H 43 PHE HA 5.7 . . 0.5 14 3JHNHA 44 LEU H 44 LEU HA 9.0 . . 0.5 15 3JHNHA 45 ALA H 45 ALA HA 6.8 . . 0.5 16 3JHNHA 47 CYS H 47 CYS HA 5.4 . . 0.5 17 3JHNHA 48 VAL H 48 VAL HA 8.0 . . 0.5 18 3JHNHA 49 ASN H 49 ASN HA 7.1 . . 0.5 19 3JHNHA 51 VAL H 51 VAL HA 8.5 . . 0.5 20 3JHNHA 52 CYS H 52 CYS HA 6.2 . . 0.5 21 3JHNHA 53 TRP H 53 TRP HA 8.7 . . 0.5 22 3JHNHA 54 THR H 54 THR HA 10.0 . . 0.5 23 3JHNHA 55 VAL H 55 VAL HA 9.0 . . 0.5 24 3JHNHA 59 ALA H 59 ALA HA 6.7 . . 0.5 25 3JHNHA 62 LYS H 62 LYS HA 5.9 . . 0.5 26 3JHNHA 63 THR H 63 THR HA 7.5 . . 0.5 27 3JHNHA 64 LEU H 64 LEU HA 8.6 . . 0.5 28 3JHNHA 65 ALA H 65 ALA HA 8.3 . . 0.5 29 3JHNHA 68 LYS H 68 LYS HA 9.1 . . 0.5 30 3JHNHA 71 ILE H 71 ILE HA 9.0 . . 0.5 31 3JHNHA 72 THR H 72 THR HA 9.0 . . 0.5 32 3JHNHA 74 MET H 74 MET HA 10.0 . . 0.5 33 3JHNHA 76 THR H 76 THR HA 7.3 . . 0.5 34 3JHNHA 77 ASN H 77 ASN HA 8.2 . . 0.5 35 3JHNHA 79 ASP H 79 ASP HA 3.7 . . 0.5 36 3JHNHA 80 GLN H 80 GLN HA 9.7 . . 0.5 37 3JHNHA 81 ASP H 81 ASP HA 6.7 . . 0.5 38 3JHNHA 82 LEU H 82 LEU HA 8.5 . . 0.5 39 3JHNHA 83 VAL H 83 VAL HA 8.3 . . 0.5 40 3JHNHA 85 TRP H 85 TRP HA 5.8 . . 0.5 41 3JHNHA 87 ALA H 87 ALA HA 4.8 . . 0.5 42 3JHNHA 92 ARG H 92 ARG HA 7.1 . . 0.5 43 3JHNHA 93 SER H 93 SER HA 8.1 . . 0.5 44 3JHNHA 105 TYR H 105 TYR HA 6.9 . . 0.5 45 3JHNHA 108 THR H 108 THR HA 7.9 . . 0.5 46 3JHNHA 110 HIS H 110 HIS HA 10.0 . . 0.5 47 3JHNHA 111 ALA H 111 ALA HA 10.0 . . 0.5 48 3JHNHA 116 VAL H 116 VAL HA 10.0 . . 0.5 49 3JHNHA 119 ARG H 119 ARG HA 9.5 . . 0.5 50 3JHNHA 122 SER H 122 SER HA 8.9 . . 0.5 51 3JHNHA 123 ARG H 123 ARG HA 7.8 . . 0.5 52 3JHNHA 125 SER H 125 SER HA 7.6 . . 0.5 53 3JHNHA 126 LEU H 126 LEU HA 6.5 . . 0.5 54 3JHNHA 128 SER H 128 SER HA 9.5 . . 0.5 55 3JHNHA 130 ARG H 130 ARG HA 7.1 . . 0.5 56 3JHNHA 133 SER H 133 SER HA 3.2 . . 0.5 57 3JHNHA 134 TYR H 134 TYR HA 6.0 . . 0.5 58 3JHNHA 135 LEU H 135 LEU HA 7.6 . . 0.5 59 3JHNHA 136 LYS H 136 LYS HA 5.7 . . 0.5 60 3JHNHA 137 GLY H 137 GLY HA 7.1 . . 0.5 61 3JHNHA 138 SER H 138 SER HA 7.4 . . 0.5 62 3JHNHA 143 LEU H 143 LEU HA 8.5 . . 0.5 63 3JHNHA 144 LEU H 144 LEU HA 8.4 . . 0.5 64 3JHNHA 147 SER H 147 SER HA 9.1 . . 0.5 65 3JHNHA 151 VAL H 151 VAL HA 10.0 . . 0.5 66 3JHNHA 153 ILE H 153 ILE HA 9.2 . . 0.5 67 3JHNHA 155 ARG H 155 ARG HA 6.6 . . 0.5 68 3JHNHA 156 ALA H 156 ALA HA 5.0 . . 0.5 69 3JHNHA 157 ALA H 157 ALA HA 7.6 . . 0.5 70 3JHNHA 159 CYS H 159 CYS HA 10.0 . . 0.5 71 3JHNHA 160 THR H 160 THR HA 7.9 . . 0.5 72 3JHNHA 163 VAL H 163 VAL HA 7.8 . . 0.5 73 3JHNHA 164 ALA H 164 ALA HA 7.4 . . 0.5 74 3JHNHA 165 LYS H 165 LYS HA 8.4 . . 0.5 75 3JHNHA 166 ALA H 166 ALA HA 3.8 . . 0.5 76 3JHNHA 167 VAL H 167 VAL HA 8.0 . . 0.5 77 3JHNHA 168 ASP H 168 ASP HA 9.5 . . 0.5 78 3JHNHA 169 PHE H 169 PHE HA 7.0 . . 0.5 79 3JHNHA 170 VAL H 170 VAL HA 6.7 . . 0.5 80 3JHNHA 174 SER H 174 SER HA 6.3 . . 0.5 81 3JHNHA 175 MET H 175 MET HA 5.9 . . 0.5 82 3JHNHA 176 GLU H 176 GLU HA 4.0 . . 0.5 83 3JHNHA 177 THR H 177 THR HA 4.2 . . 0.5 84 3JHNHA 178 THR H 178 THR HA 5.0 . . 0.5 85 3JHNHA 179 MET H 179 MET HA 5.2 . . 0.5 86 3JHNHA 181 ALA H 181 ALA HA 5.6 . . 0.5 87 3JHNHA 182 SER H 182 SER HA 4.8 . . 0.5 88 3JHNHA 183 LYS H 183 LYS HA 7.7 . . 0.5 89 3JHNHA 184 LYS H 184 LYS HA 6.8 . . 0.5 90 3JHNHA 185 LYS H 185 LYS HA 6.9 . . 0.5 91 3JHNHA 186 LYS H 186 LYS HA 7.7 . . 0.5 stop_ save_