data_27449 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13, 15N Chemical Shifts for Repressor of Primer (Rop) Variant C38A C52V (Ala-Val) ; _BMRB_accession_number 27449 _BMRB_flat_file_name bmr27449.str _Entry_type original _Submission_date 2018-04-12 _Accession_date 2018-04-12 _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 Bowles David P. . 2 Yuan Chunhua . . 3 Hansen Alexandar L. . 4 Stephany Kimberly . . 5 Magliery Thomas J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 63 "13C chemical shifts" 123 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27450 'WT Rop' 27451 'IVVA Rop' stop_ _Original_release_date 2018-04-13 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignments of wild-type and two cysteine-free variants of the four-helix bundle protein, Rop ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30159810 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bowles David P. . 2 Yuan Chunhua . . 3 Stephany Kimberly . . 4 Lavinder Jason J. . 5 Hansen Alexandar L. . 6 Magliery Thomas J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 345 _Page_last 350 _Year 2018 _Details . loop_ _Keyword NMR Rop backbone 'four-helix bundle' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AV Rop' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AV Rop monomer' $AV_Rop 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_AV_Rop _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AV_Rop _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; GTKQEKTALNMARFIRSQTL TLLEKLNELDADEQADIAES LHDHADELYRSVLARFGDDG ENL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 LYS 4 GLN 5 GLU 6 LYS 7 THR 8 ALA 9 LEU 10 ASN 11 MET 12 ALA 13 ARG 14 PHE 15 ILE 16 ARG 17 SER 18 GLN 19 THR 20 LEU 21 THR 22 LEU 23 LEU 24 GLU 25 LYS 26 LEU 27 ASN 28 GLU 29 LEU 30 ASP 31 ALA 32 ASP 33 GLU 34 GLN 35 ALA 36 ASP 37 ILE 38 ALA 39 GLU 40 SER 41 LEU 42 HIS 43 ASP 44 HIS 45 ALA 46 ASP 47 GLU 48 LEU 49 TYR 50 ARG 51 SER 52 VAL 53 LEU 54 ALA 55 ARG 56 PHE 57 GLY 58 ASP 59 ASP 60 GLY 61 GLU 62 ASN 63 LEU 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 $AV_Rop 'E. coli' 562 Bacteria . Escherichia coli 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 $AV_Rop 'recombinant technology' . Escherichia coli . pmR-AVRop 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AV_Rop 1.35 mM 1.2 1.5 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 300 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Ascend _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 1.2 . M pH 6.3 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HN(CA)CO' 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 'AV Rop monomer' _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 GLY H H 7.690 0.03 1 2 1 1 GLY N N 106.193 0.40 1 3 2 2 THR H H 8.668 0.03 1 4 2 2 THR C C 175.474 0.40 1 5 2 2 THR CA C 62.014 0.03 1 6 2 2 THR N N 113.808 0.40 1 7 3 3 LYS H H 8.863 0.03 1 8 3 3 LYS C C 178.885 0.40 1 9 3 3 LYS CA C 59.462 0.03 1 10 3 3 LYS N N 122.051 0.40 1 11 4 4 GLN H H 8.417 0.03 1 12 4 4 GLN C C 178.908 0.40 1 13 4 4 GLN CA C 59.306 0.03 1 14 4 4 GLN N N 119.082 0.40 1 15 5 5 GLU H H 7.846 0.03 1 16 5 5 GLU C C 177.897 0.40 1 17 5 5 GLU CA C 59.119 0.03 1 18 5 5 GLU N N 121.609 0.40 1 19 6 6 LYS H H 8.137 0.03 1 20 6 6 LYS C C 178.984 0.40 1 21 6 6 LYS CA C 58.824 0.03 1 22 6 6 LYS N N 118.832 0.40 1 23 7 7 THR H H 8.204 0.03 1 24 7 7 THR CA C 66.323 0.03 1 25 7 7 THR N N 116.159 0.40 1 26 8 8 ALA H H 7.733 0.03 1 27 8 8 ALA C C 178.591 0.40 1 28 8 8 ALA CA C 55.502 0.03 1 29 8 8 ALA N N 123.856 0.40 1 30 9 9 LEU H H 8.063 0.03 1 31 9 9 LEU C C 178.445 0.40 1 32 9 9 LEU CA C 58.605 0.03 1 33 9 9 LEU N N 118.744 0.40 1 34 10 10 ASN H H 8.679 0.03 1 35 10 10 ASN C C 178.812 0.40 1 36 10 10 ASN CA C 56.126 0.03 1 37 10 10 ASN N N 117.780 0.40 1 38 11 11 MET H H 8.591 0.03 1 39 11 11 MET C C 178.240 0.40 1 40 11 11 MET CA C 59.788 0.03 1 41 11 11 MET N N 120.931 0.40 1 42 12 12 ALA H H 8.567 0.03 1 43 12 12 ALA C C 180.246 0.40 1 44 12 12 ALA CA C 55.497 0.03 1 45 12 12 ALA N N 122.069 0.40 1 46 13 13 ARG H H 8.673 0.03 1 47 13 13 ARG C C 178.355 0.40 1 48 13 13 ARG CA C 60.068 0.03 1 49 13 13 ARG N N 121.177 0.40 1 50 14 14 PHE H H 8.534 0.03 1 51 14 14 PHE C C 178.319 0.40 1 52 14 14 PHE CA C 60.608 0.03 1 53 14 14 PHE N N 121.881 0.40 1 54 15 15 ILE H H 8.814 0.03 1 55 15 15 ILE C C 178.287 0.40 1 56 15 15 ILE CA C 65.907 0.03 1 57 15 15 ILE N N 120.264 0.40 1 58 16 16 ARG H H 7.938 0.03 1 59 16 16 ARG C C 177.710 0.40 1 60 16 16 ARG CA C 60.731 0.03 1 61 16 16 ARG N N 119.617 0.40 1 62 17 17 SER H H 8.111 0.03 1 63 17 17 SER C C 177.351 0.40 1 64 17 17 SER CA C 61.799 0.03 1 65 17 17 SER N N 115.572 0.40 1 66 18 18 GLN H H 8.791 0.03 1 67 18 18 GLN C C 178.927 0.40 1 68 18 18 GLN CA C 58.693 0.03 1 69 18 18 GLN N N 121.955 0.40 1 70 19 19 THR H H 8.493 0.03 1 71 19 19 THR C C 177.192 0.40 1 72 19 19 THR CA C 65.872 0.03 1 73 19 19 THR N N 109.434 0.40 1 74 20 20 LEU H H 7.270 0.03 1 75 20 20 LEU C C 178.067 0.40 1 76 20 20 LEU CA C 57.912 0.03 1 77 20 20 LEU N N 124.827 0.40 1 78 21 21 THR H H 7.801 0.03 1 79 21 21 THR C C 176.325 0.40 1 80 21 21 THR CA C 66.546 0.03 1 81 21 21 THR N N 117.104 0.40 1 82 22 22 LEU H H 8.313 0.03 1 83 22 22 LEU C C 177.457 0.40 1 84 22 22 LEU CA C 58.038 0.03 1 85 22 22 LEU N N 121.869 0.40 1 86 23 23 LEU H H 7.835 0.03 1 87 23 23 LEU C C 177.576 0.40 1 88 23 23 LEU CA C 59.108 0.03 1 89 23 23 LEU N N 120.958 0.40 1 90 24 24 GLU H H 7.964 0.03 1 91 24 24 GLU C C 180.105 0.40 1 92 24 24 GLU CA C 59.730 0.03 1 93 24 24 GLU N N 117.846 0.40 1 94 25 25 LYS H H 8.250 0.03 1 95 25 25 LYS C C 180.015 0.40 1 96 25 25 LYS CA C 58.504 0.03 1 97 25 25 LYS N N 119.163 0.40 1 98 26 26 LEU H H 8.680 0.03 1 99 26 26 LEU C C 179.130 0.40 1 100 26 26 LEU CA C 58.011 0.03 1 101 26 26 LEU N N 119.614 0.40 1 102 27 27 ASN H H 8.451 0.03 1 103 27 27 ASN C C 179.075 0.40 1 104 27 27 ASN CA C 55.908 0.03 1 105 27 27 ASN N N 118.856 0.40 1 106 28 28 GLU H H 7.920 0.03 1 107 28 28 GLU C C 177.761 0.40 1 108 28 28 GLU CA C 58.534 0.03 1 109 28 28 GLU N N 121.024 0.40 1 110 29 29 LEU H H 7.268 0.03 1 111 29 29 LEU C C 175.601 0.40 1 112 29 29 LEU CA C 54.566 0.03 1 113 29 29 LEU N N 118.403 0.40 1 114 30 30 ASP H H 8.193 0.03 1 115 30 30 ASP C C 175.215 0.40 1 116 30 30 ASP CA C 54.865 0.03 1 117 30 30 ASP N N 118.508 0.40 1 118 31 31 ALA H H 7.889 0.03 1 119 31 31 ALA C C 176.642 0.40 1 120 31 31 ALA CA C 50.265 0.03 1 121 31 31 ALA N N 123.404 0.40 1 122 32 32 ASP H H 8.081 0.03 1 123 32 32 ASP C C 178.079 0.40 1 124 32 32 ASP CA C 58.631 0.03 1 125 32 32 ASP N N 121.596 0.40 1 126 33 33 GLU H H 8.965 0.03 1 127 33 33 GLU C C 178.844 0.40 1 128 33 33 GLU CA C 59.739 0.03 1 129 33 33 GLU N N 119.403 0.40 1 130 34 34 GLN H H 7.335 0.03 1 131 34 34 GLN C C 177.377 0.40 1 132 34 34 GLN CA C 60.530 0.03 1 133 34 34 GLN N N 117.635 0.40 1 134 35 35 ALA H H 9.076 0.03 1 135 35 35 ALA C C 179.027 0.40 1 136 35 35 ALA CA C 55.502 0.03 1 137 35 35 ALA N N 123.537 0.40 1 138 36 36 ASP H H 7.998 0.03 1 139 36 36 ASP C C 179.761 0.40 1 140 36 36 ASP CA C 57.871 0.03 1 141 36 36 ASP N N 118.295 0.40 1 142 37 37 ILE H H 7.269 0.03 1 143 37 37 ILE C C 178.334 0.40 1 144 37 37 ILE CA C 64.756 0.03 1 145 37 37 ILE N N 120.171 0.40 1 146 38 38 ALA H H 8.782 0.03 1 147 38 38 ALA C C 179.411 0.40 1 148 38 38 ALA CA C 55.114 0.03 1 149 38 38 ALA N N 123.087 0.40 1 150 39 39 GLU H H 8.984 0.03 1 151 39 39 GLU C C 178.565 0.40 1 152 39 39 GLU CA C 60.223 0.03 1 153 39 39 GLU N N 122.223 0.40 1 154 40 40 SER H H 7.463 0.03 1 155 40 40 SER C C 178.209 0.40 1 156 40 40 SER CA C 61.044 0.03 1 157 40 40 SER N N 114.759 0.40 1 158 41 41 LEU H H 9.087 0.03 1 159 41 41 LEU C C 177.992 0.40 1 160 41 41 LEU CA C 58.052 0.03 1 161 41 41 LEU N N 124.569 0.40 1 162 42 42 HIS H H 8.543 0.03 1 163 42 42 HIS C C 176.708 0.40 1 164 42 42 HIS CA C 59.567 0.03 1 165 42 42 HIS N N 119.130 0.40 1 166 43 43 ASP H H 7.962 0.03 1 167 43 43 ASP C C 178.737 0.40 1 168 43 43 ASP CA C 57.721 0.03 1 169 43 43 ASP N N 120.510 0.40 1 170 44 44 HIS H H 8.446 0.03 1 171 44 44 HIS C C 177.499 0.40 1 172 44 44 HIS CA C 56.929 0.03 1 173 44 44 HIS N N 122.810 0.40 1 174 45 45 ALA H H 9.039 0.03 1 175 45 45 ALA C C 180.907 0.40 1 176 45 45 ALA CA C 54.790 0.03 1 177 45 45 ALA N N 123.074 0.40 1 178 46 46 ASP H H 8.540 0.03 1 179 46 46 ASP C C 177.096 0.40 1 180 46 46 ASP CA C 58.354 0.03 1 181 46 46 ASP N N 121.761 0.40 1 182 47 47 GLU H H 8.170 0.03 1 183 47 47 GLU C C 180.180 0.40 1 184 47 47 GLU CA C 59.966 0.03 1 185 47 47 GLU N N 120.539 0.40 1 186 48 48 LEU H H 8.143 0.03 1 187 48 48 LEU C C 177.810 0.40 1 188 48 48 LEU CA C 58.189 0.03 1 189 48 48 LEU N N 118.918 0.40 1 190 49 49 TYR H H 8.569 0.03 1 191 49 49 TYR C C 175.909 0.40 1 192 49 49 TYR CA C 61.927 0.03 1 193 49 49 TYR N N 119.510 0.40 1 194 50 50 ARG H H 8.715 0.03 1 195 50 50 ARG C C 179.083 0.40 1 196 50 50 ARG CA C 60.174 0.03 1 197 50 50 ARG N N 116.684 0.40 1 198 51 51 SER H H 7.743 0.03 1 199 51 51 SER C C 178.434 0.40 1 200 51 51 SER CA C 61.358 0.03 1 201 51 51 SER N N 114.624 0.40 1 202 52 52 VAL H H 8.669 0.03 1 203 52 52 VAL C C 177.200 0.40 1 204 52 52 VAL CA C 66.823 0.03 1 205 52 52 VAL N N 119.696 0.40 1 206 53 53 LEU H H 8.769 0.03 1 207 53 53 LEU C C 179.493 0.40 1 208 53 53 LEU CA C 58.147 0.03 1 209 53 53 LEU N N 122.590 0.40 1 210 54 54 ALA H H 7.699 0.03 1 211 54 54 ALA C C 178.866 0.40 1 212 54 54 ALA CA C 54.506 0.03 1 213 54 54 ALA N N 120.185 0.40 1 214 55 55 ARG H H 7.272 0.03 1 215 55 55 ARG C C 177.728 0.40 1 216 55 55 ARG CA C 57.714 0.03 1 217 55 55 ARG N N 116.664 0.40 1 218 56 56 PHE H H 8.368 0.03 1 219 56 56 PHE C C 176.920 0.40 1 220 56 56 PHE CA C 56.653 0.03 1 221 56 56 PHE N N 114.269 0.40 1 222 57 57 GLY H H 8.242 0.03 1 223 57 57 GLY C C 172.417 0.40 1 224 57 57 GLY CA C 45.361 0.03 1 225 57 57 GLY N N 109.405 0.40 1 226 58 58 ASP H H 8.267 0.03 1 227 58 58 ASP C C 176.353 0.40 1 228 58 58 ASP CA C 53.793 0.03 1 229 58 58 ASP N N 118.627 0.40 1 230 59 59 ASP H H 8.510 0.03 1 231 59 59 ASP C C 177.108 0.40 1 232 59 59 ASP CA C 54.630 0.03 1 233 59 59 ASP N N 121.569 0.40 1 234 60 60 GLY H H 8.497 0.03 1 235 60 60 GLY C C 174.476 0.40 1 236 60 60 GLY CA C 45.697 0.03 1 237 60 60 GLY N N 109.214 0.40 1 238 61 61 GLU H H 8.217 0.03 1 239 61 61 GLU C C 176.222 0.40 1 240 61 61 GLU CA C 56.631 0.03 1 241 61 61 GLU N N 120.155 0.40 1 242 62 62 ASN H H 8.520 0.03 1 243 62 62 ASN C C 174.019 0.40 1 244 62 62 ASN CA C 53.367 0.03 1 245 62 62 ASN N N 119.799 0.40 1 246 63 63 LEU H H 7.831 0.03 1 247 63 63 LEU C C 182.544 0.40 1 248 63 63 LEU CA C 56.861 0.03 1 249 63 63 LEU N N 127.774 0.40 1 stop_ save_