data_15579 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NS2(1-27) ; _BMRB_accession_number 15579 _BMRB_flat_file_name bmr15579.str _Entry_type original _Submission_date 2007-12-04 _Accession_date 2007-12-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution NMR structure of HCV NS2 protein, membrane segment (1-27).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 Penin Francois . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 147 "13C chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-03 update BMRB 'complete entry citation' 2008-08-19 update BMRB 'update entry citation' 2008-06-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15580 NS4A 15582 NS3 16886 'NS2 [27-59]' 16892 'NS2 [60-99]' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional characterization of non-structural protein 2 for its role in hepatitis C virus assembly' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18644781 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jirasko Vlastimil . . 2 Montserret Roland . . 3 Appel Nicole . . 4 Janvier Anne . . 5 Eustachi Leah . . 6 Brohm Christiane . . 7 Steinmann Eike . . 8 Pietschmann Thomas . . 9 Penin Francois . . 10 Bartenschlager Ralf . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of Biological Chemistry' _Journal_volume 283 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28546 _Page_last 28562 _Year 2008 _Details . loop_ _Keyword 'HCV NS2 protein' 'membrane segment' 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NS2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NS2(1-27) $NS2(1-27) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'HCV NS2 protein' save_ ######################## # Monomeric polymers # ######################## save_NS2(1-27) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS2(1-27) _Molecular_mass 2834.36 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; MDREMAASAGGAVFVGLVLL TLSPHYK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ARG 4 GLU 5 MET 6 ALA 7 ALA 8 SER 9 ALA 10 GLY 11 GLY 12 ALA 13 VAL 14 PHE 15 VAL 16 GLY 17 LEU 18 VAL 19 LEU 20 LEU 21 THR 22 LEU 23 SER 24 PRO 25 HIS 26 TYR 27 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2JY0 "Solution Nmr Structure Of Hcv Ns2 Protein, Membrane Segment (1-27)" 100.00 27 100.00 100.00 2.09e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $NS2(1-27) . 11103 Viruses . Hepatitis 'C virus' 1b 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 $NS2(1-27) 'chemical synthesis' . none none . none stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'mixture of 50% Trifluoro Ethanol D2OH and 50% H2O (v/v).' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NS2(1-27) 0.9 mM 'natural abundance' 'Trifluoro ethanol D2OH' 50 '% v/v' '[U-100% 2H]' H2O 90 '% v/v' . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH . . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 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 NS2(1-27) _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 1 1 MET HA H 4.21 0.01 1 2 1 1 MET HB2 H 2.22 0.01 1 3 1 1 MET HB3 H 2.22 0.01 1 4 1 1 MET HG2 H 2.67 0.01 2 5 1 1 MET HG3 H 2.60 0.01 2 6 1 1 MET CB C 33.45 0.01 1 7 1 1 MET CE C 17.31 0.01 5 8 1 1 MET CG C 31.74 0.01 1 9 2 2 ASP H H 8.47 0.01 1 10 2 2 ASP HA H 4.85 0.01 1 11 2 2 ASP HB2 H 3.00 0.01 1 12 2 2 ASP HB3 H 3.00 0.01 1 13 2 2 ASP CA C 53.94 0.01 1 14 2 2 ASP CB C 40.39 0.01 1 15 3 3 ARG H H 8.53 0.01 1 16 3 3 ARG HA H 4.20 0.01 1 17 3 3 ARG HB2 H 1.89 0.01 1 18 3 3 ARG HB3 H 1.89 0.01 1 19 3 3 ARG HD2 H 3.25 0.01 1 20 3 3 ARG HD3 H 3.25 0.01 1 21 3 3 ARG HE H 7.16 0.01 1 22 3 3 ARG HG2 H 1.73 0.01 1 23 3 3 ARG HG3 H 1.73 0.01 1 24 3 3 ARG CA C 56.08 0.01 1 25 3 3 ARG CB C 31.26 0.01 1 26 3 3 ARG CD C 44.14 0.01 1 27 3 3 ARG CG C 28.09 0.01 1 28 4 4 GLU H H 8.26 0.01 1 29 4 4 GLU HA H 4.26 0.01 1 30 4 4 GLU HB2 H 2.15 0.01 1 31 4 4 GLU HB3 H 2.15 0.01 1 32 4 4 GLU HG2 H 2.52 0.01 1 33 4 4 GLU HG3 H 2.52 0.01 1 34 4 4 GLU CA C 58.67 0.01 1 35 4 4 GLU CB C 28.91 0.01 1 36 4 4 GLU CG C 34.00 0.01 1 37 5 5 MET H H 8.02 0.01 1 38 5 5 MET HA H 4.36 0.01 1 39 5 5 MET HB2 H 2.18 0.01 2 40 5 5 MET HB3 H 2.13 0.01 2 41 5 5 MET HE H 2.13 0.01 1 42 5 5 MET HG2 H 2.68 0.01 2 43 5 5 MET HG3 H 2.59 0.01 2 44 5 5 MET CA C 57.97 0.01 1 45 5 5 MET CB C 33.76 0.01 1 46 5 5 MET CE C 17.31 0.01 5 47 5 5 MET CG C 33.04 0.01 1 48 6 6 ALA H H 7.94 0.01 1 49 6 6 ALA HA H 4.23 0.01 1 50 6 6 ALA HB H 1.48 0.01 1 51 6 6 ALA CA C 55.28 0.01 1 52 6 6 ALA CB C 19.18 0.01 5 53 7 7 ALA H H 8.01 0.01 1 54 7 7 ALA HA H 4.28 0.01 1 55 7 7 ALA HB H 1.49 0.01 1 56 7 7 ALA CA C 54.55 0.01 1 57 7 7 ALA CB C 19.18 0.01 5 58 8 8 SER H H 7.85 0.01 1 59 8 8 SER HA H 4.44 0.01 1 60 8 8 SER HB2 H 4.04 0.01 2 61 8 8 SER HB3 H 3.96 0.01 2 62 8 8 SER CA C 60.24 0.01 1 63 8 8 SER CB C 64.68 0.01 1 64 9 9 ALA H H 8.05 0.01 1 65 9 9 ALA HA H 4.34 0.01 1 66 9 9 ALA HB H 1.48 0.01 1 67 9 9 ALA CA C 54.40 0.01 1 68 9 9 ALA CB C 19.18 0.01 5 69 10 10 GLY H H 8.10 0.01 1 70 10 10 GLY HA2 H 3.95 0.01 1 71 10 10 GLY HA3 H 3.95 0.01 1 72 10 10 GLY CA C 46.89 0.01 1 73 11 11 GLY H H 8.11 0.01 1 74 11 11 GLY HA2 H 4.01 0.01 1 75 11 11 GLY HA3 H 4.01 0.01 1 76 11 11 GLY CA C 47.06 0.01 1 77 12 12 ALA H H 7.94 0.01 1 78 12 12 ALA HA H 4.24 0.01 1 79 12 12 ALA HB H 1.48 0.01 1 80 12 12 ALA CA C 54.91 0.01 1 81 12 12 ALA CB C 19.18 0.01 5 82 13 13 VAL H H 7.71 0.01 1 83 13 13 VAL HA H 3.83 0.01 1 84 13 13 VAL HB H 2.11 0.01 1 85 13 13 VAL HG1 H 1.03 0.01 2 86 13 13 VAL HG2 H 0.90 0.01 2 87 13 13 VAL CA C 65.95 0.01 1 88 13 13 VAL CB C 32.74 0.01 1 89 13 13 VAL CG1 C 22.00 0.01 2 90 13 13 VAL CG2 C 21.13 0.01 2 91 14 14 PHE H H 7.61 0.01 1 92 14 14 PHE HA H 4.39 0.01 1 93 14 14 PHE HB2 H 3.22 0.01 2 94 14 14 PHE HB3 H 3.22 0.01 2 95 14 14 PHE HD1 H 7.24 0.01 3 96 14 14 PHE HD2 H 7.24 0.01 3 97 14 14 PHE HE1 H 7.28 0.01 3 98 14 14 PHE HE2 H 7.28 0.01 3 99 14 14 PHE HZ H 7.23 0.01 1 100 14 14 PHE CA C 61.44 0.01 1 101 14 14 PHE CB C 39.89 0.01 1 102 14 14 PHE CD1 C 132.16 0.01 3 103 14 14 PHE CD2 C 132.16 0.01 3 104 14 14 PHE CE1 C 131.96 0.01 3 105 14 14 PHE CE2 C 131.96 0.01 3 106 14 14 PHE CZ C 130.55 0.01 1 107 15 15 VAL H H 7.89 0.01 1 108 15 15 VAL HA H 3.56 0.01 1 109 15 15 VAL HB H 2.12 0.01 1 110 15 15 VAL HG1 H 1.11 0.01 1 111 15 15 VAL HG2 H 0.96 0.01 1 112 15 15 VAL CA C 67.38 0.01 1 113 15 15 VAL CB C 32.58 0.01 1 114 15 15 VAL CG1 C 22.77 0.01 2 115 15 15 VAL CG2 C 21.18 0.01 2 116 16 16 GLY H H 7.76 0.01 1 117 16 16 GLY HA2 H 3.79 0.01 1 118 16 16 GLY HA3 H 3.79 0.01 1 119 16 16 GLY CA C 47.97 0.01 1 120 17 17 LEU H H 7.82 0.01 1 121 17 17 LEU HA H 4.19 0.01 1 122 17 17 LEU HB2 H 1.90 0.01 2 123 17 17 LEU HB3 H 1.63 0.01 2 124 17 17 LEU HD1 H 0.94 0.01 1 125 17 17 LEU HD2 H 0.89 0.01 1 126 17 17 LEU HG H 1.80 0.01 1 127 17 17 LEU CA C 58.80 0.01 1 128 17 17 LEU CB C 42.63 0.01 1 129 17 17 LEU CD1 C 25.00 0.01 2 130 17 17 LEU CG C 27.67 0.01 1 131 18 18 VAL H H 8.03 0.01 1 132 18 18 VAL HA H 3.50 0.01 1 133 18 18 VAL HB H 2.23 0.01 1 134 18 18 VAL HG1 H 0.88 0.01 1 135 18 18 VAL HG2 H 0.80 0.01 1 136 18 18 VAL CA C 68.00 0.01 1 137 18 18 VAL CB C 32.31 0.01 1 138 18 18 VAL CG1 C 21.40 0.01 2 139 18 18 VAL CG2 C 22.83 0.01 2 140 19 19 LEU H H 8.33 0.01 1 141 19 19 LEU HA H 4.05 0.01 1 142 19 19 LEU HB2 H 1.96 0.01 2 143 19 19 LEU HB3 H 1.51 0.01 2 144 19 19 LEU HD1 H 0.87 0.01 1 145 19 19 LEU HD2 H 0.87 0.01 1 146 19 19 LEU HG H 1.88 0.01 1 147 19 19 LEU CA C 59.21 0.01 1 148 19 19 LEU CB C 42.26 0.01 1 149 19 19 LEU CG C 27.53 0.01 1 150 20 20 LEU H H 8.26 0.01 1 151 20 20 LEU HA H 4.16 0.01 1 152 20 20 LEU HB2 H 1.95 0.01 2 153 20 20 LEU HB3 H 1.70 0.01 2 154 20 20 LEU HD1 H 0.91 0.01 1 155 20 20 LEU HD2 H 0.91 0.01 1 156 20 20 LEU HG H 1.81 0.01 1 157 20 20 LEU CA C 58.80 0.01 1 158 20 20 LEU CB C 43.19 0.01 1 159 20 20 LEU CD1 C 24.86 0.01 5 160 20 20 LEU CD2 C 24.86 0.01 5 161 20 20 LEU CG C 27.71 0.01 1 162 21 21 THR H H 7.94 0.01 1 163 21 21 THR HA H 4.12 0.01 1 164 21 21 THR HB H 4.41 0.01 1 165 21 21 THR HG2 H 1.31 0.01 1 166 21 21 THR CA C 66.32 0.01 1 167 21 21 THR CB C 64.75 0.01 1 168 21 21 THR CG2 C 21.59 0.01 1 169 22 22 LEU H H 8.04 0.01 1 170 22 22 LEU HA H 4.43 0.01 1 171 22 22 LEU HB2 H 1.87 0.01 2 172 22 22 LEU HB3 H 1.66 0.01 2 173 22 22 LEU HD1 H 0.88 0.01 1 174 22 22 LEU HD2 H 0.88 0.01 1 175 22 22 LEU HG H 1.88 0.01 1 176 22 22 LEU CA C 56.70 0.01 1 177 22 22 LEU CB C 43.41 0.01 1 178 22 22 LEU CG C 27.51 0.01 1 179 23 23 SER H H 7.69 0.01 1 180 23 23 SER HA H 4.59 0.01 1 181 23 23 SER HB2 H 4.02 0.01 1 182 23 23 SER HB3 H 4.02 0.01 1 183 23 23 SER CB C 64.20 0.01 1 184 24 24 PRO HA H 4.41 0.01 1 185 24 24 PRO HB2 H 2.25 0.01 2 186 24 24 PRO HB3 H 1.71 0.01 2 187 24 24 PRO HD2 H 3.88 0.01 2 188 24 24 PRO HD3 H 3.64 0.01 2 189 24 24 PRO HG2 H 2.01 0.01 1 190 24 24 PRO HG3 H 2.01 0.01 1 191 24 24 PRO CB C 32.41 0.01 1 192 24 24 PRO CD C 51.44 0.01 1 193 24 24 PRO CG C 28.28 0.01 1 194 25 25 HIS H H 8.15 0.01 1 195 25 25 HIS HA H 4.69 0.01 1 196 25 25 HIS HB2 H 3.25 0.01 2 197 25 25 HIS HB3 H 3.14 0.01 2 198 25 25 HIS HD2 H 7.28 0.01 1 199 25 25 HIS HE1 H 8.58 0.01 1 200 25 25 HIS CB C 29.68 0.01 1 201 25 25 HIS CD2 C 121.10 0.01 1 202 25 25 HIS CE1 C 137.00 0.01 1 203 26 26 TYR H H 7.86 0.01 1 204 26 26 TYR HA H 4.97 0.01 1 205 26 26 TYR HB2 H 3.13 0.01 2 206 26 26 TYR HB3 H 2.99 0.01 2 207 26 26 TYR HD1 H 7.15 0.01 1 208 26 26 TYR HD2 H 7.15 0.01 1 209 26 26 TYR HE1 H 6.85 0.01 1 210 26 26 TYR HE2 H 6.85 0.01 1 211 26 26 TYR CB C 39.87 0.01 1 212 26 26 TYR CD1 C 133.92 0.01 3 213 26 26 TYR CD2 C 133.92 0.01 3 214 26 26 TYR CE1 C 118.96 0.01 3 215 26 26 TYR CE2 C 118.96 0.01 3 216 27 27 LYS H H 7.79 0.01 1 217 27 27 LYS HA H 4.37 0.01 1 218 27 27 LYS HB2 H 1.91 0.01 2 219 27 27 LYS HB3 H 1.78 0.01 2 220 27 27 LYS HD2 H 1.72 0.01 1 221 27 27 LYS HD3 H 1.72 0.01 1 222 27 27 LYS HE2 H 3.02 0.01 1 223 27 27 LYS HE3 H 3.02 0.01 1 224 27 27 LYS HG2 H 1.43 0.01 1 225 27 27 LYS HG3 H 1.43 0.01 1 226 27 27 LYS CA C 56.44 0.01 1 227 27 27 LYS CB C 34.04 0.01 1 228 27 27 LYS CD C 29.86 0.01 1 229 27 27 LYS CE C 43.08 0.01 1 230 27 27 LYS CG C 25.37 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 7 46 '52,57,68,81' '159,160' stop_ save_