data_20027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Brome Mosaic Virus protein 1a Helix A bound to SDS micelle ; _BMRB_accession_number 20027 _BMRB_flat_file_name bmr20027.str _Entry_type new _Submission_date 2008-06-27 _Accession_date 2008-06-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Amphipathic helix bound to SDS micelle' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Ling . . 2 Westler William M. . 3 Wang Xiaofeng . . 4 Diaz Arturo . . 5 Ahlquist Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 86 "13C chemical shifts" 57 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 update BMRB 'Complete natural source information' 2010-06-03 update BMRB 'edit entity/assembly name' 2009-04-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An amphipathic alpha-helix controls multiple roles of brome mosaic virus protein 1a in RNA replication complex assembly and function' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19325881 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Ling . . 2 Westler William M. . 3 'den Boon' Johan A. . 4 Wang Xiaofeng . . 5 Diaz Arturo . . 6 Steinberg H. A. . 7 Ahlquist Paul . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_volume 5 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1000351 _Page_last e1000351 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'brome mosaic virus protein 1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 1a $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1a _Molecular_mass 2088.469 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence VAFALTLNLYQKYEKLTA loop_ _Residue_seq_code _Residue_label 1 VAL 2 ALA 3 PHE 4 ALA 5 LEU 6 THR 7 LEU 8 ASN 9 LEU 10 TYR 11 GLN 12 LYS 13 TYR 14 GLU 15 LYS 16 LEU 17 THR 18 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 DBJ BAJ41520 "1a protein [Brome mosaic virus]" 94.44 961 100.00 100.00 2.01e-01 EMBL CAA26228 "unnamed protein product [Brome mosaic virus]" 100.00 961 100.00 100.00 5.51e-02 EMBL CAA41361 "1a protein [Brome mosaic virus]" 100.00 961 100.00 100.00 5.51e-02 GB ABF83485 "1a [Brome mosaic virus]" 100.00 961 100.00 100.00 5.51e-02 GB ADW09019 "replication protein 1a [Brome mosaic virus]" 100.00 961 100.00 100.00 5.51e-02 GB AJY78069 "replication protein 1a, partial [Brome mosaic virus]" 100.00 274 100.00 100.00 4.35e-02 GB AKA44627 "replication protein 1a, partial [Brome mosaic virus]" 100.00 274 100.00 100.00 4.35e-02 REF NP_041196 "replicase [Brome mosaic virus]" 100.00 961 100.00 100.00 5.51e-02 SP P03588 "RecName: Full=Replication protein 1a; Includes: RecName: Full=ATP-dependent helicase; Includes: RecName: Full=Methyltransferase" 100.00 961 100.00 100.00 5.51e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . 12302 Virus . Brome mosaic 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 $entity 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 13C; U-100% 15N]' SDS-d25 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PISTACHIO _Saveframe_category software _Name PISTACHIO _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Bahrami, Wang, Assadi and Markley' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PECAN _Saveframe_category software _Name PECAN _Version . loop_ _Vendor _Address _Electronic_address Eghbalnia . . stop_ loop_ _Task 'Secondary structure' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_ATNOS_CANDID _Saveframe_category software _Name ATNOS/CANDID _Version . loop_ _Vendor _Address _Electronic_address Herrmann . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task refinement validation stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_HIFI _Saveframe_category software _Name HIFI _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia et al' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DirectDrive _Field_strength 600 _Details '5mm Triple resonance cryogenic probe' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 temperature 298 . K pH 7 . pH 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 $PISTACHIO stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HN(CO)CA' 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 1a _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 VAL HA H 3.720 0.000 1 2 1 1 VAL HB H 2.022 0.000 1 3 1 1 VAL HG1 H 0.827 0.000 . 4 1 1 VAL HG2 H 0.836 0.000 . 5 1 1 VAL CA C 61.135 0.039 1 6 1 1 VAL CB C 32.614 0.031 1 7 1 1 VAL CG1 C 19.913 0.011 2 8 1 1 VAL CG2 C 20.832 0.005 2 9 2 2 ALA H H 8.272 0.003 1 10 2 2 ALA HA H 4.302 0.000 1 11 2 2 ALA HB H 1.240 0.000 . 12 2 2 ALA CA C 52.506 0.040 1 13 2 2 ALA CB C 19.365 0.049 1 14 2 2 ALA N N 127.170 0.000 1 15 3 3 PHE H H 7.762 0.003 1 16 3 3 PHE HA H 4.511 0.000 1 17 3 3 PHE HB2 H 2.979 0.003 2 18 3 3 PHE HB3 H 3.059 0.001 2 19 3 3 PHE CA C 58.032 0.020 1 20 3 3 PHE CB C 39.585 0.038 1 21 3 3 PHE N N 118.373 0.000 1 22 4 4 ALA H H 8.056 0.003 1 23 4 4 ALA HA H 4.157 0.000 1 24 4 4 ALA HB H 1.290 0.000 . 25 4 4 ALA CA C 53.389 0.037 1 26 4 4 ALA CB C 19.176 0.035 1 27 4 4 ALA N N 124.145 0.000 1 28 5 5 LEU H H 7.788 0.003 1 29 5 5 LEU HA H 4.247 0.000 1 30 5 5 LEU HB2 H 1.551 0.000 2 31 5 5 LEU HB3 H 1.673 0.000 2 32 5 5 LEU HD1 H 0.832 0.000 . 33 5 5 LEU HD2 H 0.823 0.000 . 34 5 5 LEU CA C 56.255 0.047 1 35 5 5 LEU CB C 42.243 0.066 1 36 5 5 LEU CD1 C 24.262 0.044 2 37 5 5 LEU CD2 C 25.180 0.027 2 38 5 5 LEU CG C 27.372 0.000 1 39 5 5 LEU N N 119.240 0.000 1 40 6 6 THR H H 7.925 0.004 1 41 6 6 THR HA H 4.026 0.000 1 42 6 6 THR HB H 4.147 0.000 1 43 6 6 THR HG2 H 1.132 0.000 . 44 6 6 THR CA C 63.692 0.053 1 45 6 6 THR CB C 69.166 0.080 1 46 6 6 THR CG2 C 22.071 0.008 1 47 6 6 THR N N 112.787 0.000 1 48 7 7 LEU H H 7.829 0.004 1 49 7 7 LEU HA H 4.055 0.000 1 50 7 7 LEU HB2 H 1.573 0.000 2 51 7 7 LEU HB3 H 1.755 0.000 2 52 7 7 LEU CA C 56.815 0.052 1 53 7 7 LEU CB C 41.533 0.041 1 54 7 7 LEU CD1 C 23.696 0.000 2 55 7 7 LEU CD2 C 25.129 0.000 2 56 7 7 LEU CG C 27.302 0.000 1 57 7 7 LEU N N 121.023 0.000 1 58 8 8 ASN H H 8.145 0.006 1 59 8 8 ASN HA H 4.473 0.002 1 60 8 8 ASN HB2 H 2.759 0.000 2 61 8 8 ASN HB3 H 2.844 0.000 2 62 8 8 ASN CA C 55.402 0.024 1 63 8 8 ASN CB C 38.217 0.030 1 64 8 8 ASN N N 118.272 0.000 1 65 9 9 LEU H H 8.261 0.005 1 66 9 9 LEU HA H 3.926 0.000 1 67 9 9 LEU HB2 H 1.434 0.000 2 68 9 9 LEU HB3 H 1.841 0.000 2 69 9 9 LEU HD1 H 0.793 0.000 . 70 9 9 LEU HD2 H 0.865 0.000 . 71 9 9 LEU CA C 58.348 0.106 1 72 9 9 LEU CB C 41.685 0.016 1 73 9 9 LEU CD1 C 23.482 0.015 2 74 9 9 LEU CD2 C 25.502 0.016 2 75 9 9 LEU N N 119.167 0.000 1 76 10 10 TYR H H 8.287 0.010 1 77 10 10 TYR HA H 4.149 0.000 1 78 10 10 TYR HB2 H 2.768 0.000 2 79 10 10 TYR HB3 H 2.842 0.000 2 80 10 10 TYR CA C 61.659 0.040 1 81 10 10 TYR CB C 38.251 0.027 1 82 10 10 TYR N N 119.358 0.000 1 83 11 11 GLN H H 8.091 0.002 1 84 11 11 GLN HA H 3.820 0.000 1 85 11 11 GLN HB2 H 2.018 0.000 2 86 11 11 GLN HB3 H 2.122 0.000 2 87 11 11 GLN CA C 58.953 0.029 1 88 11 11 GLN CB C 28.085 0.044 1 89 11 11 GLN N N 116.998 0.000 1 90 12 12 LYS H H 7.770 0.004 1 91 12 12 LYS HA H 3.940 0.000 1 92 12 12 LYS HB2 H 1.760 0.000 2 93 12 12 LYS HB3 H 1.760 0.000 2 94 12 12 LYS HD2 H 1.583 0.000 2 95 12 12 LYS HD3 H 1.583 0.000 2 96 12 12 LYS HE2 H 2.922 0.000 2 97 12 12 LYS HE3 H 2.922 0.000 2 98 12 12 LYS HG2 H 1.386 0.000 2 99 12 12 LYS HG3 H 1.583 0.000 2 100 12 12 LYS CA C 59.574 0.024 1 101 12 12 LYS CB C 32.422 0.019 1 102 12 12 LYS CD C 29.182 0.033 1 103 12 12 LYS CE C 42.481 0.097 1 104 12 12 LYS CG C 25.547 0.000 1 105 12 12 LYS N N 119.859 0.000 1 106 13 13 TYR H H 8.221 0.005 1 107 13 13 TYR HA H 3.927 0.000 1 108 13 13 TYR HB2 H 3.036 0.000 2 109 13 13 TYR HB3 H 3.144 0.000 2 110 13 13 TYR CA C 61.718 0.016 1 111 13 13 TYR CB C 38.385 0.063 1 112 13 13 TYR N N 120.576 0.000 1 113 14 14 GLU H H 8.306 0.002 1 114 14 14 GLU HA H 3.924 0.000 1 115 14 14 GLU HB2 H 1.897 0.079 2 116 14 14 GLU HB3 H 1.897 0.079 2 117 14 14 GLU CA C 58.165 0.068 1 118 14 14 GLU CB C 29.295 1.763 1 119 14 14 GLU CG C 33.246 0.000 1 120 14 14 GLU N N 118.629 0.000 1 121 15 15 LYS H H 7.579 0.004 1 122 15 15 LYS HA H 3.501 0.000 1 123 15 15 LYS HB2 H 1.826 0.000 2 124 15 15 LYS HB3 H 1.977 0.000 2 125 15 15 LYS HD2 H 1.650 0.002 2 126 15 15 LYS HD3 H 1.650 0.002 2 127 15 15 LYS HE2 H 2.871 0.000 2 128 15 15 LYS HE3 H 2.871 0.000 2 129 15 15 LYS HG2 H 1.569 0.000 2 130 15 15 LYS HG3 H 1.569 0.000 2 131 15 15 LYS CA C 58.401 0.116 1 132 15 15 LYS CB C 32.314 0.033 1 133 15 15 LYS CE C 42.236 0.051 1 134 15 15 LYS CG C 25.060 0.000 1 135 15 15 LYS N N 118.824 0.000 1 136 16 16 LEU H H 7.740 0.080 1 137 16 16 LEU HB2 H 1.490 0.000 2 138 16 16 LEU HB3 H 1.637 0.000 2 139 16 16 LEU HD1 H 0.797 0.000 . 140 16 16 LEU HD2 H 0.874 0.000 . 141 16 16 LEU CA C 56.815 0.028 1 142 16 16 LEU CB C 42.733 0.027 1 143 16 16 LEU CD1 C 23.756 0.017 2 144 16 16 LEU CD2 C 25.169 0.015 2 145 16 16 LEU CG C 27.020 0.000 1 146 16 16 LEU N N 118.981 0.000 1 147 17 17 THR H H 7.262 0.004 1 148 17 17 THR HA H 4.162 0.000 1 149 17 17 THR HB H 4.104 0.000 1 150 17 17 THR HG2 H 0.784 0.000 . 151 17 17 THR CA C 61.347 0.035 1 152 17 17 THR CB C 70.011 0.028 1 153 17 17 THR CG2 C 21.301 0.009 1 154 17 17 THR N N 106.755 0.000 1 155 18 18 ALA H H 7.266 0.003 1 156 18 18 ALA HA H 4.050 0.000 1 157 18 18 ALA HB H 1.303 0.000 . 158 18 18 ALA CA C 53.313 0.054 1 159 18 18 ALA CB C 19.241 0.039 1 160 18 18 ALA N N 128.901 0.000 1 stop_ save_