data_34568 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Transmembrane helix of tumor necrosis factor alpha in trifluorethanol, S34P mutant ; _BMRB_accession_number 34568 _BMRB_flat_file_name bmr34568.str _Entry_type original _Submission_date 2020-10-29 _Accession_date 2020-10-29 _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 Guschtschin-Schmidt N. . . 2 Muhle-Goll C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 "13C chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-01 original BMRB . stop_ _Original_release_date 2020-11-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Increased helical flexibility of the TNFalpha transmembrane domain enhances non-canonical shedding by SPPL2a ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spitz C. . . 2 Schlosser C. . . 3 Guschtschin-Schmidt N. . . 4 Stelzer W. . . 5 Menig S. . . 6 Gotz A. . . 7 Haug-Kroper M. . . 8 Scharnagl C. . . 9 Langosch D. . . 10 Muhle-Goll C. . . 11 Fluhrer R. . . stop_ _Journal_abbreviation iScience _Journal_volume 23 _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 101775 _Page_last 101775 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tumor necrosis factor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3711.534 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; RRCLFLPLFSFLIVAGATTL FCLLHFGVIGPQR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 ARG 2 29 ARG 3 30 CYS 4 31 LEU 5 32 PHE 6 33 LEU 7 34 PRO 8 35 LEU 9 36 PHE 10 37 SER 11 38 PHE 12 39 LEU 13 40 ILE 14 41 VAL 15 42 ALA 16 43 GLY 17 44 ALA 18 45 THR 19 46 THR 20 47 LEU 21 48 PHE 22 49 CYS 23 50 LEU 24 51 LEU 25 52 HIS 26 53 PHE 27 54 GLY 28 55 VAL 29 56 ILE 30 57 GLY 31 58 PRO 32 59 GLN 33 60 ARG 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM TNFa_TM_S34P, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details 'TXI cryoprobe' 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 0.01 M pH 6.0 0.3 pH pressure 1 . atm temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TFE C 13 'methylene carbons' ppm 61.5 internal direct . . . 1 TFE H 1 protons ppm 3.88 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '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 $chem_shift_reference_1 _Mol_system_component_name unit_1 _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 28 1 ARG HA H 3.781 . . 2 28 1 ARG HB2 H 1.933 . . 3 28 1 ARG HB3 H 1.792 . . 4 28 1 ARG HG2 H 1.727 . . 5 28 1 ARG HD2 H 3.212 . . 6 28 1 ARG CA C 55.594 . . 7 28 1 ARG CB C 32.052 . . 8 28 1 ARG CG C 26.100 . . 9 28 1 ARG CD C 42.664 . . 10 29 2 ARG H H 7.943 . . 11 29 2 ARG HA H 3.781 . . 12 29 2 ARG HB2 H 1.792 . . 13 29 2 ARG HB3 H 1.933 . . 14 29 2 ARG HG2 H 1.727 . . 15 29 2 ARG HD2 H 3.212 . . 16 29 2 ARG CA C 55.594 . . 17 29 2 ARG CB C 32.052 . . 18 29 2 ARG CG C 26.100 . . 19 29 2 ARG CD C 42.664 . . 20 30 3 CYS H H 8.062 . . 21 30 3 CYS HA H 4.460 . . 22 30 3 CYS HB2 H 2.880 . . 23 30 3 CYS HB3 H 2.960 . . 24 30 3 CYS CA C 57.834 . . 25 30 3 CYS CB C 26.974 . . 26 31 4 LEU H H 7.764 . . 27 31 4 LEU HA H 4.275 . . 28 31 4 LEU HB2 H 1.551 . . 29 31 4 LEU HB3 H 1.459 . . 30 31 4 LEU HD1 H 0.871 . . 31 31 4 LEU HD2 H 0.804 . . 32 31 4 LEU CA C 55.269 . . 33 31 4 LEU CB C 41.837 . . 34 31 4 LEU CD1 C 23.389 . . 35 31 4 LEU CD2 C 22.144 . . 36 32 5 PHE H H 7.590 . . 37 32 5 PHE HA H 4.463 . . 38 32 5 PHE HB2 H 3.005 . . 39 32 5 PHE HB3 H 3.142 . . 40 32 5 PHE CA C 56.597 . . 41 32 5 PHE CB C 38.686 . . 42 33 6 LEU H H 7.586 . . 43 33 6 LEU HA H 4.116 . . 44 33 6 LEU HB2 H 1.632 . . 45 33 6 LEU HB3 H 1.728 . . 46 33 6 LEU HD1 H 0.955 . . 47 33 6 LEU CA C 58.056 . . 48 33 6 LEU CB C 40.400 . . 49 33 6 LEU CD1 C 20.013 . . 50 34 7 PRO HA H 4.312 . . 51 34 7 PRO HB2 H 2.035 . . 52 34 7 PRO HB3 H 2.301 . . 53 34 7 PRO HG2 H 1.937 . . 54 34 7 PRO HD2 H 3.368 . . 55 34 7 PRO HD3 H 3.662 . . 56 34 7 PRO CA C 64.902 . . 57 34 7 PRO CB C 30.276 . . 58 34 7 PRO CG C 27.080 . . 59 34 7 PRO CD C 49.599 . . 60 35 8 LEU H H 7.140 . . 61 35 8 LEU HA H 4.293 . . 62 35 8 LEU HB2 H 1.770 . . 63 35 8 LEU HB3 H 1.681 . . 64 35 8 LEU HD1 H 1.004 . . 65 35 8 LEU HD2 H 0.930 . . 66 35 8 LEU CA C 56.929 . . 67 35 8 LEU CB C 41.681 . . 68 35 8 LEU CD1 C 22.553 . . 69 35 8 LEU CD2 C 21.286 . . 70 36 9 PHE H H 7.982 . . 71 36 9 PHE HA H 4.408 . . 72 36 9 PHE HB2 H 3.176 . . 73 36 9 PHE HB3 H 3.138 . . 74 36 9 PHE CA C 59.740 . . 75 36 9 PHE CB C 38.187 . . 76 37 10 SER H H 8.129 . . 77 37 10 SER HA H 4.112 . . 78 37 10 SER HB2 H 3.994 . . 79 37 10 SER HB3 H 3.938 . . 80 37 10 SER CA C 61.482 . . 81 37 10 SER CB C 62.331 . . 82 38 11 PHE H H 7.662 . . 83 38 11 PHE HA H 4.292 . . 84 38 11 PHE HB3 H 3.289 . . 85 38 11 PHE CA C 60.552 . . 86 38 11 PHE CB C 38.252 . . 87 39 12 LEU H H 8.075 . . 88 39 12 LEU HA H 3.946 . . 89 39 12 LEU HB2 H 1.494 . . 90 39 12 LEU HB3 H 1.957 . . 91 39 12 LEU HD1 H 0.941 . . 92 39 12 LEU CA C 57.516 . . 93 39 12 LEU CB C 40.936 . . 94 39 12 LEU CD1 C 22.489 . . 95 40 13 ILE H H 7.953 . . 96 40 13 ILE HA H 3.789 . . 97 40 13 ILE HB H 1.989 . . 98 40 13 ILE HG12 H 1.097 . . 99 40 13 ILE HG13 H 1.563 . . 100 40 13 ILE HG2 H 0.878 . . 101 40 13 ILE HD1 H 0.751 . . 102 40 13 ILE CA C 63.943 . . 103 40 13 ILE CB C 36.853 . . 104 40 13 ILE CG1 C 27.618 . . 105 40 13 ILE CG2 C 15.671 . . 106 41 14 VAL H H 7.824 . . 107 41 14 VAL HA H 3.676 . . 108 41 14 VAL HB H 2.112 . . 109 41 14 VAL HG1 H 1.071 . . 110 41 14 VAL HG2 H 0.922 . . 111 41 14 VAL CA C 66.097 . . 112 41 14 VAL CB C 31.123 . . 113 41 14 VAL CG1 C 21.336 . . 114 41 14 VAL CG2 C 19.910 . . 115 42 15 ALA H H 8.885 . . 116 42 15 ALA HA H 3.995 . . 117 42 15 ALA HB H 1.208 . . 118 42 15 ALA CA C 54.887 . . 119 42 15 ALA CB C 16.534 . . 120 43 16 GLY H H 8.366 . . 121 43 16 GLY HA2 H 3.934 . . 122 43 16 GLY HA3 H 3.795 . . 123 43 16 GLY CA C 46.656 . . 124 44 17 ALA H H 8.526 . . 125 44 17 ALA HA H 4.147 . . 126 44 17 ALA HB H 1.532 . . 127 44 17 ALA CA C 54.936 . . 128 44 17 ALA CB C 17.097 . . 129 45 18 THR H H 8.401 . . 130 45 18 THR HA H 3.993 . . 131 45 18 THR HB H 4.315 . . 132 45 18 THR HG1 H 5.081 . . 133 45 18 THR HG2 H 1.301 . . 134 45 18 THR CA C 66.197 . . 135 45 18 THR CB C 68.595 . . 136 45 18 THR CG2 C 19.998 . . 137 46 19 THR H H 8.061 . . 138 46 19 THR HA H 3.935 . . 139 46 19 THR HB H 4.451 . . 140 46 19 THR HG2 H 1.281 . . 141 46 19 THR CA C 67.325 . . 142 46 19 THR CB C 68.169 . . 143 46 19 THR CG2 C 19.587 . . 144 47 20 LEU H H 8.148 . . 145 47 20 LEU HA H 4.110 . . 146 47 20 LEU HB2 H 1.766 . . 147 47 20 LEU HB3 H 1.821 . . 148 47 20 LEU HD1 H 0.918 . . 149 47 20 LEU CA C 62.090 . . 150 47 20 LEU CB C 40.951 . . 151 47 20 LEU CD1 C 23.107 . . 152 48 21 PHE H H 8.414 . . 153 48 21 PHE HA H 4.118 . . 154 48 21 PHE HB2 H 3.472 . . 155 48 21 PHE HB3 H 3.341 . . 156 48 21 PHE CA C 62.100 . . 157 48 21 PHE CB C 38.414 . . 158 49 22 CYS H H 8.500 . . 159 49 22 CYS HA H 4.167 . . 160 49 22 CYS HB2 H 3.360 . . 161 49 22 CYS HB3 H 2.968 . . 162 49 22 CYS CA C 63.961 . . 163 49 22 CYS CB C 25.854 . . 164 50 23 LEU H H 8.657 . . 165 50 23 LEU HA H 4.097 . . 166 50 23 LEU HB2 H 1.975 . . 167 50 23 LEU HB3 H 1.878 . . 168 50 23 LEU HG H 1.614 . . 169 50 23 LEU HD1 H 0.883 . . 170 50 23 LEU CA C 56.558 . . 171 50 23 LEU CB C 41.343 . . 172 50 23 LEU CG C 26.244 . . 173 50 23 LEU CD1 C 23.732 . . 174 51 24 LEU H H 8.394 . . 175 51 24 LEU HA H 4.098 . . 176 51 24 LEU HB2 H 1.675 . . 177 51 24 LEU HB3 H 1.760 . . 178 51 24 LEU HG H 1.255 . . 179 51 24 LEU HD1 H 0.827 . . 180 51 24 LEU HD2 H 0.791 . . 181 51 24 LEU CA C 58.075 . . 182 51 24 LEU CB C 41.414 . . 183 51 24 LEU CG C 30.905 . . 184 51 24 LEU CD1 C 23.828 . . 185 51 24 LEU CD2 C 21.322 . . 186 52 25 HIS H H 7.819 . . 187 52 25 HIS HA H 4.227 . . 188 52 25 HIS HB2 H 2.813 . . 189 52 25 HIS HB3 H 2.495 . . 190 52 25 HIS CA C 58.030 . . 191 52 25 HIS CB C 27.521 . . 192 53 26 PHE H H 8.263 . . 193 53 26 PHE HA H 4.681 . . 194 53 26 PHE HB2 H 3.322 . . 195 53 26 PHE HB3 H 3.176 . . 196 53 26 PHE CB C 38.618 . . 197 54 27 GLY H H 7.982 . . 198 54 27 GLY HA2 H 3.976 . . 199 54 27 GLY HA3 H 3.959 . . 200 54 27 GLY CA C 45.278 . . 201 55 28 VAL H H 7.610 . . 202 55 28 VAL HA H 4.090 . . 203 55 28 VAL HB H 2.167 . . 204 55 28 VAL HG1 H 0.965 . . 205 55 28 VAL CA C 62.646 . . 206 55 28 VAL CB C 32.119 . . 207 55 28 VAL CG1 C 19.522 . . 208 56 29 ILE H H 7.506 . . 209 56 29 ILE HA H 4.251 . . 210 56 29 ILE HB H 1.900 . . 211 56 29 ILE HG12 H 1.161 . . 212 56 29 ILE HG13 H 1.505 . . 213 56 29 ILE HG2 H 0.940 . . 214 56 29 ILE HD1 H 0.875 . . 215 56 29 ILE CA C 60.666 . . 216 56 29 ILE CB C 38.566 . . 217 56 29 ILE CG1 C 26.451 . . 218 56 29 ILE CG2 C 16.392 . . 219 56 29 ILE CD1 C 11.792 . . 220 57 30 GLY H H 7.693 . . 221 57 30 GLY HA2 H 4.108 . . 222 57 30 GLY HA3 H 3.986 . . 223 57 30 GLY CA C 43.870 . . 224 58 31 PRO HA H 4.405 . . 225 58 31 PRO HB2 H 2.198 . . 226 58 31 PRO HB3 H 1.991 . . 227 58 31 PRO HD2 H 3.491 . . 228 58 31 PRO HD3 H 3.621 . . 229 58 31 PRO CA C 62.789 . . 230 58 31 PRO CB C 31.092 . . 231 58 31 PRO CD C 48.807 . . 232 59 32 GLN H H 8.052 . . 233 59 32 GLN HA H 4.315 . . 234 59 32 GLN HB2 H 2.156 . . 235 59 32 GLN HB3 H 1.998 . . 236 59 32 GLN HG2 H 2.381 . . 237 59 32 GLN CA C 55.389 . . 238 59 32 GLN CB C 28.779 . . 239 59 32 GLN CG C 32.953 . . 240 60 33 ARG H H 7.607 . . 241 60 33 ARG HA H 4.223 . . 242 60 33 ARG HB2 H 1.752 . . 243 60 33 ARG HB3 H 1.884 . . 244 60 33 ARG HG2 H 1.635 . . 245 60 33 ARG HD2 H 3.193 . . 246 60 33 ARG CA C 56.500 . . 247 60 33 ARG CB C 31.013 . . 248 60 33 ARG CG C 26.244 . . 249 60 33 ARG CD C 42.729 . . stop_ save_