data_27092 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts of Transmembrane Segment XI of the Na+/H+ Antiporter of S. pombe in DPC ; _BMRB_accession_number 27092 _BMRB_flat_file_name bmr27092.str _Entry_type original _Submission_date 2017-05-03 _Accession_date 2017-05-03 _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 Shin Kyungsoo . . 2 Fligel Larry . . 3 Rainey Jan K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 149 "13C chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-10 original BMRB . stop_ _Original_release_date 2017-05-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Transmembrane Segment XI of the Na(+)/H(+) Antiporter of S. pombe is a Critical Part of the Ion Translocation Pore. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29038548 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Debajyoti . . 2 Shin Kyungsoo . . 3 Rainey Jan K. . 4 Fliegel Larry . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12793 _Page_last 12793 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sod2_TMXI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sod2_TMXI $Sod2_TMXI 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_Sod2_TMXI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sod2_TMXI _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; XKKKEALFVGHFGPIGVCAV YMAFLAKLLLKKKX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 LYS 3 2 LYS 4 3 LYS 5 4 GLU 6 5 ALA 7 6 LEU 8 7 PHE 9 8 VAL 10 9 GLY 11 10 HIS 12 11 PHE 13 12 GLY 14 13 PRO 15 14 ILE 16 15 GLY 17 16 VAL 18 17 CYS 19 18 ALA 20 19 VAL 21 20 TYR 22 21 MET 23 22 ALA 24 23 PHE 25 24 LEU 26 25 ALA 27 26 LYS 28 27 LEU 29 28 LEU 30 29 LEU 31 30 LYS 32 31 LYS 33 32 LYS 34 33 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sod2_TMXI 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe 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 $Sod2_TMXI 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'pH5; temperature 308.15 K.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sod2_TMXI 1 mM 'natural abundance' DPC-d38 150 mM '[U-99% 2H]' DSS 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' CD3COO 20 mM '[U-99% 2H]' DTT-d6 10 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . 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 Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 5 . pH pressure 1 . atm temperature 308.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced to DSS' 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 . . . 0.2514 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 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-13C HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 Sod2_TMXI _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 2 LYS H H 8.214 0.002 1 2 1 2 LYS HA H 4.213 0.002 1 3 1 2 LYS HB2 H 1.703 0.006 2 4 1 2 LYS HB3 H 1.769 0.001 2 5 1 2 LYS HG2 H 1.429 0.000 1 6 1 2 LYS HD2 H 1.674 0.000 1 7 1 2 LYS CA C 56.778 0.000 1 8 1 2 LYS CB C 33.159 0.000 1 9 1 2 LYS CD C 29.211 0.000 1 10 2 3 LYS H H 8.312 0.001 1 11 2 3 LYS HA H 4.273 0.001 1 12 2 3 LYS HB2 H 1.756 0.001 2 13 2 3 LYS HB3 H 1.817 0.002 2 14 2 3 LYS HG2 H 1.407 0.005 1 15 2 3 LYS HD2 H 1.667 0.001 1 16 2 3 LYS HE2 H 2.969 0.002 1 17 2 3 LYS CA C 56.624 0.000 1 18 2 3 LYS CB C 33.064 0.002 1 19 2 3 LYS CG C 24.957 0.000 1 20 2 3 LYS CD C 29.194 0.000 1 21 2 3 LYS CE C 42.183 0.000 1 22 3 4 LYS H H 8.334 0.003 1 23 3 4 LYS HA H 4.198 0.003 1 24 3 4 LYS HB2 H 1.780 0.004 1 25 3 4 LYS HG2 H 1.423 0.000 1 26 3 4 LYS HD2 H 1.674 0.001 1 27 3 4 LYS HE2 H 3.008 0.001 1 28 3 4 LYS CA C 57.112 0.000 1 29 3 4 LYS CB C 33.032 0.000 1 30 3 4 LYS CG C 24.932 0.000 1 31 3 4 LYS CD C 29.581 0.000 1 32 3 4 LYS CE C 42.175 0.000 1 33 4 5 GLU H H 8.445 0.001 1 34 4 5 GLU HA H 4.194 0.004 1 35 4 5 GLU HB2 H 1.933 0.002 2 36 4 5 GLU HB3 H 2.023 0.004 2 37 4 5 GLU HG2 H 2.263 0.003 1 38 4 5 GLU CA C 56.599 0.000 1 39 4 5 GLU CB C 30.161 0.011 1 40 4 5 GLU CG C 35.994 0.000 1 41 5 6 ALA H H 8.123 0.002 1 42 5 6 ALA HA H 4.269 0.002 1 43 5 6 ALA HB H 1.364 0.002 1 44 5 6 ALA CA C 52.755 0.000 1 45 5 6 ALA CB C 19.450 0.000 1 46 6 7 LEU H H 8.132 0.002 1 47 6 7 LEU HA H 4.168 0.002 1 48 6 7 LEU HB2 H 1.567 0.003 2 49 6 7 LEU HB3 H 1.519 0.003 2 50 6 7 LEU HD1 H 0.860 0.006 2 51 6 7 LEU HD2 H 0.790 0.002 2 52 6 7 LEU CA C 56.157 0.000 1 53 6 7 LEU CB C 42.187 0.015 1 54 6 7 LEU CD1 C 25.031 0.000 2 55 6 7 LEU CD2 C 24.215 0.000 2 56 7 8 PHE H H 8.103 0.001 1 57 7 8 PHE HA H 4.546 0.001 1 58 7 8 PHE HB2 H 3.074 0.003 2 59 7 8 PHE HB3 H 3.143 0.003 2 60 7 8 PHE HD1 H 7.220 0.001 1 61 7 8 PHE HD2 H 7.220 0.001 1 62 7 8 PHE CA C 58.363 0.000 1 63 7 8 PHE CB C 39.606 0.005 1 64 8 9 VAL H H 7.933 0.001 1 65 8 9 VAL HA H 3.978 0.001 1 66 8 9 VAL HB H 2.085 0.003 1 67 8 9 VAL HG1 H 0.910 0.008 2 68 8 9 VAL HG2 H 0.891 0.001 2 69 8 9 VAL CA C 63.050 0.000 1 70 8 9 VAL CB C 32.554 0.000 1 71 8 9 VAL CG1 C 21.024 0.000 1 72 9 10 GLY H H 8.063 0.001 1 73 9 10 GLY HA2 H 3.813 0.011 1 74 9 10 GLY CA C 45.680 0.002 1 75 10 11 HIS H H 8.212 0.003 1 76 10 11 HIS HA H 4.689 0.005 1 77 10 11 HIS HB2 H 3.085 0.000 2 78 10 11 HIS HB3 H 2.974 0.000 2 79 11 12 PHE H H 8.319 0.002 1 80 11 12 PHE HA H 4.587 0.003 1 81 11 12 PHE HB2 H 2.986 0.002 2 82 11 12 PHE HB3 H 3.217 0.007 2 83 11 12 PHE HD1 H 7.223 0.001 1 84 11 12 PHE HD2 H 7.223 0.001 1 85 11 12 PHE CA C 58.192 0.000 1 86 11 12 PHE CB C 39.803 0.013 1 87 11 12 PHE CD1 C 131.839 0.000 1 88 11 12 PHE CD2 C 131.839 0.000 1 89 12 13 GLY H H 8.321 0.001 1 90 12 13 GLY HA2 H 3.975 0.003 1 91 12 13 GLY CA C 45.862 0.000 1 92 13 14 PRO HA H 4.408 0.002 1 93 13 14 PRO HB2 H 1.912 0.003 2 94 13 14 PRO HB3 H 2.294 0.002 2 95 13 14 PRO HG2 H 2.043 0.003 1 96 13 14 PRO HD2 H 3.653 0.004 1 97 13 14 PRO CA C 64.500 0.000 1 98 13 14 PRO CB C 32.352 0.066 1 99 13 14 PRO CG C 27.639 0.000 1 100 13 14 PRO CD C 50.187 0.000 1 101 14 15 ILE H H 8.174 0.003 1 102 14 15 ILE HA H 3.894 0.004 1 103 14 15 ILE HB H 2.008 0.003 1 104 14 15 ILE HG12 H 1.510 0.001 1 105 14 15 ILE CA C 57.870 0.000 1 106 14 15 ILE CB C 37.793 0.000 1 107 14 15 ILE CG1 C 24.948 0.000 1 108 15 16 GLY H H 8.221 0.003 1 109 15 16 GLY HA2 H 3.900 0.002 2 110 15 16 GLY HA3 H 3.765 0.001 2 111 15 16 GLY CA C 47.158 0.028 1 112 16 17 VAL H H 7.806 0.003 1 113 16 17 VAL HA H 3.820 0.001 1 114 16 17 VAL HB H 2.172 0.003 1 115 16 17 VAL HG1 H 0.994 0.002 2 116 16 17 VAL HG2 H 1.053 0.001 2 117 16 17 VAL CB C 31.886 0.000 1 118 16 17 VAL CG1 C 21.590 0.000 2 119 16 17 VAL CG2 C 22.316 0.000 2 120 17 18 CYS H H 8.046 0.002 1 121 17 18 CYS HA H 4.152 0.002 1 122 17 18 CYS HB2 H 2.808 0.006 2 123 17 18 CYS HB3 H 3.093 0.002 2 124 17 18 CYS CA C 57.784 0.000 1 125 17 18 CYS CB C 27.178 0.002 1 126 18 19 ALA H H 8.269 0.002 1 127 18 19 ALA HA H 3.976 0.002 1 128 18 19 ALA HB H 1.488 0.001 1 129 18 19 ALA CA C 55.785 0.000 1 130 18 19 ALA CB C 18.510 0.000 1 131 19 20 VAL H H 7.739 0.002 1 132 19 20 VAL HA H 3.658 0.004 1 133 19 20 VAL HB H 2.138 0.004 1 134 19 20 VAL HG1 H 0.776 0.002 2 135 19 20 VAL HG2 H 1.004 0.002 2 136 19 20 VAL CB C 31.704 0.000 1 137 19 20 VAL CG1 C 21.269 0.000 2 138 19 20 VAL CG2 C 22.632 0.000 2 139 20 21 TYR H H 7.754 0.003 1 140 20 21 TYR HA H 4.354 0.001 1 141 20 21 TYR HB2 H 3.043 0.004 2 142 20 21 TYR HB3 H 3.094 0.003 2 143 20 21 TYR HD1 H 7.069 0.002 1 144 20 21 TYR HD2 H 7.069 0.002 1 145 20 21 TYR HE1 H 6.720 0.003 1 146 20 21 TYR HE2 H 6.720 0.003 1 147 20 21 TYR CA C 61.623 0.000 1 148 20 21 TYR CB C 38.121 0.007 1 149 20 21 TYR CD1 C 132.153 0.000 1 150 20 21 TYR CD2 C 132.153 0.000 1 151 20 21 TYR CE1 C 118.242 0.000 1 152 20 21 TYR CE2 C 118.242 0.000 1 153 21 22 MET H H 8.458 0.002 1 154 21 22 MET HA H 4.224 0.003 1 155 21 22 MET HB2 H 2.227 0.003 2 156 21 22 MET HB3 H 2.040 0.002 2 157 21 22 MET HG2 H 2.520 0.003 2 158 21 22 MET HG3 H 2.672 0.003 2 159 21 22 MET CA C 56.823 0.000 1 160 21 22 MET CB C 32.453 0.026 1 161 21 22 MET CG C 33.311 0.008 1 162 22 23 ALA H H 8.178 0.005 1 163 22 23 ALA HA H 4.041 0.001 1 164 22 23 ALA HB H 1.511 0.001 1 165 22 23 ALA CA C 55.461 0.000 1 166 22 23 ALA CB C 18.231 0.000 1 167 23 24 PHE H H 7.895 0.001 1 168 23 24 PHE HA H 4.246 0.003 1 169 23 24 PHE HB2 H 3.307 0.002 1 170 23 24 PHE HD1 H 7.223 0.001 1 171 23 24 PHE HD2 H 7.223 0.001 1 172 23 24 PHE CA C 61.122 0.000 1 173 23 24 PHE CB C 39.044 0.000 1 174 23 24 PHE CD1 C 131.176 0.000 1 175 23 24 PHE CD2 C 131.176 0.000 1 176 24 25 LEU H H 7.847 0.002 1 177 24 25 LEU HA H 4.245 0.001 1 178 24 25 LEU HB2 H 1.584 0.004 2 179 24 25 LEU HB3 H 1.672 0.003 2 180 24 25 LEU CB C 42.050 0.032 1 181 25 26 ALA H H 8.450 0.001 1 182 25 26 ALA HA H 3.890 0.002 1 183 25 26 ALA HB H 1.463 0.002 1 184 25 26 ALA CA C 55.633 0.000 1 185 25 26 ALA CB C 18.359 0.000 1 186 26 27 LYS H H 8.188 0.003 1 187 26 27 LYS HA H 3.899 0.003 1 188 26 27 LYS HB2 H 1.866 0.007 1 189 26 27 LYS HD2 H 1.667 0.001 1 190 26 27 LYS CB C 32.295 0.005 1 191 26 27 LYS CD C 28.805 0.000 1 192 27 28 LEU H H 7.691 0.002 1 193 27 28 LEU HA H 3.972 0.002 1 194 27 28 LEU HB2 H 1.676 0.002 2 195 27 28 LEU HB3 H 1.565 0.003 2 196 27 28 LEU HD1 H 0.794 0.003 1 197 27 28 LEU CA C 57.822 0.000 1 198 27 28 LEU CB C 42.185 0.003 1 199 28 29 LEU H H 8.076 0.002 1 200 28 29 LEU HA H 4.011 0.003 1 201 28 29 LEU HB2 H 1.555 0.004 1 202 28 29 LEU CA C 57.556 0.000 1 203 28 29 LEU CB C 42.218 0.000 1 204 29 30 LEU H H 8.068 0.004 1 205 29 30 LEU HA H 4.091 0.002 1 206 29 30 LEU HB2 H 1.798 0.007 2 207 29 30 LEU HB3 H 1.584 0.003 2 208 29 30 LEU CA C 57.026 0.000 1 209 29 30 LEU CB C 42.084 0.004 1 210 30 31 LYS H H 7.731 0.002 1 211 30 31 LYS HA H 4.125 0.002 1 212 30 31 LYS HB2 H 1.913 0.002 2 213 30 31 LYS HB3 H 1.672 0.002 2 214 30 31 LYS HG2 H 1.522 0.005 2 215 30 31 LYS HG3 H 1.464 0.003 2 216 30 31 LYS CA C 57.889 0.000 1 217 30 31 LYS CB C 32.951 0.033 1 218 30 31 LYS CG C 24.974 0.000 1 219 31 32 LYS H H 7.932 0.001 1 220 31 32 LYS HA H 4.206 0.003 1 221 31 32 LYS HB2 H 1.888 0.004 1 222 31 32 LYS HG2 H 1.496 0.000 1 223 31 32 LYS HD2 H 1.677 0.002 1 224 31 32 LYS CA C 57.044 0.000 1 225 31 32 LYS CB C 32.942 0.000 1 226 31 32 LYS CG C 24.879 0.000 1 227 31 32 LYS CD C 29.104 0.000 1 228 32 33 LYS H H 8.035 0.001 1 229 32 33 LYS HA H 4.193 0.004 1 230 32 33 LYS HB2 H 1.801 0.007 2 231 32 33 LYS HB3 H 1.883 0.003 2 232 32 33 LYS HG2 H 1.479 0.004 1 233 32 33 LYS HD2 H 1.677 0.002 1 234 32 33 LYS CA C 57.124 0.000 1 235 32 33 LYS CB C 33.040 0.005 1 236 32 33 LYS CG C 24.858 0.000 1 237 32 33 LYS CD C 29.154 0.000 1 stop_ save_