data_26998 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rabbit Prp 90-231 NH assignments ; _BMRB_accession_number 26998 _BMRB_flat_file_name bmr26998.str _Entry_type original _Submission_date 2017-01-18 _Accession_date 2017-01-18 _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 Hansen 'D. Fleming' . . 2 Rizk Paul . . 3 Chong 'P. Andrew' . . 4 Forman-Kay Julie D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-26 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27047 'Hamster PrP 90-231' stop_ _Original_release_date 2017-01-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interplay of buried histidine protonation and protein stability in prion misfolding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28408762 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Malevanets Anatoly . . 2 Chong 'P. Andrew' . . 3 Hansen 'D. Fleming' . . 4 Rizk Paul . . 5 Sun Yulong . . 6 Lin Hong . . 7 Muhandiram Ranjith . . 8 Chakrabartty Avi . . 9 Kay Lewis E. . 10 Forman-Kay Julie D. . 11 Wodak Shoshana . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific Reports' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 882 _Page_last 882 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rabbit Prp 90-231' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Rabbit Prp 90-231' $Rabbit_PrP_90-231 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_Rabbit_PrP_90-231 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rabbit_PrP_90-231 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; GAMGGQGGTHNQWGKPSKPK TSMKHVAGAAAAGAVVGGLG GYMLGSAMSRPLIHFGNDYE DRYYRENMYRYPNQVYYRPV DQYSNQNSFVHDCVNITVKQ HTVTTTTKGENFTETDIKIM ERVVEQMCITQYQQESQAAY QRAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 86 GLY 2 87 ALA 3 88 MET 4 89 GLY 5 90 GLY 6 91 GLN 7 92 GLY 8 93 GLY 9 94 THR 10 95 HIS 11 96 ASN 12 97 GLN 13 98 TRP 14 99 GLY 15 100 LYS 16 101 PRO 17 102 SER 18 103 LYS 19 104 PRO 20 105 LYS 21 106 THR 22 107 SER 23 108 MET 24 109 LYS 25 110 HIS 26 111 VAL 27 112 ALA 28 113 GLY 29 114 ALA 30 115 ALA 31 116 ALA 32 117 ALA 33 118 GLY 34 119 ALA 35 120 VAL 36 121 VAL 37 122 GLY 38 123 GLY 39 124 LEU 40 125 GLY 41 126 GLY 42 127 TYR 43 128 MET 44 129 LEU 45 130 GLY 46 131 SER 47 132 ALA 48 133 MET 49 134 SER 50 135 ARG 51 136 PRO 52 137 LEU 53 138 ILE 54 139 HIS 55 140 PHE 56 141 GLY 57 142 ASN 58 143 ASP 59 144 TYR 60 145 GLU 61 146 ASP 62 147 ARG 63 148 TYR 64 149 TYR 65 150 ARG 66 151 GLU 67 152 ASN 68 153 MET 69 154 TYR 70 155 ARG 71 156 TYR 72 157 PRO 73 158 ASN 74 159 GLN 75 160 VAL 76 161 TYR 77 162 TYR 78 163 ARG 79 164 PRO 80 165 VAL 81 166 ASP 82 167 GLN 83 168 TYR 84 169 SER 85 170 ASN 86 171 GLN 87 172 ASN 88 173 SER 89 174 PHE 90 175 VAL 91 176 HIS 92 177 ASP 93 178 CYS 94 179 VAL 95 180 ASN 96 181 ILE 97 182 THR 98 183 VAL 99 184 LYS 100 185 GLN 101 186 HIS 102 187 THR 103 188 VAL 104 189 THR 105 190 THR 106 191 THR 107 192 THR 108 193 LYS 109 194 GLY 110 195 GLU 111 196 ASN 112 197 PHE 113 198 THR 114 199 GLU 115 200 THR 116 201 ASP 117 202 ILE 118 203 LYS 119 204 ILE 120 205 MET 121 206 GLU 122 207 ARG 123 208 VAL 124 209 VAL 125 210 GLU 126 211 GLN 127 212 MET 128 213 CYS 129 214 ILE 130 215 THR 131 216 GLN 132 217 TYR 133 218 GLN 134 219 GLN 135 220 GLU 136 221 SER 137 222 GLN 138 223 ALA 139 224 ALA 140 225 TYR 141 226 GLN 142 227 ARG 143 228 ALA 144 229 ALA 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 $Rabbit_PrP_90-231 rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus 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 $Rabbit_PrP_90-231 'recombinant technology' . Escherichia coli . pBS152v 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 _Isotopic_labeling $Rabbit_PrP_90-231 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rabbit_PrP_90-231 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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' 20 . mM pH 5.2 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 7 . pH temperature 293 . 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 water H 1 protons ppm 4.821 internal direct . . . 1 urea N 15 protons ppm 78.98 external 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-15N 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 'Rabbit Prp 90-231' _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 1 127 42 TYR H H 7.828 0.02 . 2 127 42 TYR N N 117.941 0.2 . 3 128 43 MET H H 9.115 0.02 . 4 128 43 MET N N 121.408 0.2 . 5 129 44 LEU H H 8.061 0.02 . 6 129 44 LEU N N 121.263 0.2 . 7 130 45 GLY H H 9.348 0.02 . 8 130 45 GLY N N 115.023 0.2 . 9 138 53 ILE H H 6.971 0.02 . 10 138 53 ILE N N 122.164 0.2 . 11 145 60 GLU H H 8.310 0.02 . 12 145 60 GLU N N 119.584 0.2 . 13 146 61 ASP H H 7.944 0.02 . 14 146 61 ASP N N 118.209 0.2 . 15 147 62 ARG H H 8.049 0.02 . 16 147 62 ARG N N 120.121 0.2 . 17 149 64 TYR H H 8.830 0.02 . 18 149 64 TYR N N 119.234 0.2 . 19 150 65 ARG H H 7.667 0.02 . 20 150 65 ARG N N 116.768 0.2 . 21 151 66 GLU H H 7.959 0.02 . 22 151 66 GLU N N 115.628 0.2 . 23 152 67 ASN H H 7.545 0.02 . 24 152 67 ASN N N 115.132 0.2 . 25 153 68 MET H H 7.516 0.02 . 26 153 68 MET N N 118.660 0.2 . 27 155 70 ARG H H 7.582 0.02 . 28 155 70 ARG N N 118.821 0.2 . 29 156 71 TYR H H 7.376 0.02 . 30 156 71 TYR N N 120.139 0.2 . 31 159 74 GLN H H 7.183 0.02 . 32 159 74 GLN N N 114.110 0.2 . 33 160 75 VAL H H 8.482 0.02 . 34 160 75 VAL N N 112.659 0.2 . 35 161 76 TYR H H 8.461 0.02 . 36 161 76 TYR N N 121.173 0.2 . 37 162 77 TYR H H 8.548 0.02 . 38 162 77 TYR N N 111.083 0.2 . 39 163 78 ARG H H 7.901 0.02 . 40 163 78 ARG N N 120.395 0.2 . 41 165 80 VAL H H 8.561 0.02 . 42 165 80 VAL N N 118.412 0.2 . 43 166 81 ASP H H 8.266 0.02 . 44 166 81 ASP N N 117.388 0.2 . 45 167 82 GLN H H 8.280 0.02 . 46 167 82 GLN N N 117.874 0.2 . 47 168 83 TYR H H 7.870 0.02 . 48 168 83 TYR N N 117.153 0.2 . 49 170 85 ASN H H 7.549 0.02 . 50 170 85 ASN N N 113.548 0.2 . 51 172 87 ASN H H 8.467 0.02 . 52 172 87 ASN N N 116.968 0.2 . 53 174 89 PHE H H 7.102 0.02 . 54 174 89 PHE N N 123.501 0.2 . 55 175 90 VAL H H 8.867 0.02 . 56 175 90 VAL N N 120.106 0.2 . 57 177 92 ASP H H 7.330 0.02 . 58 177 92 ASP N N 118.412 0.2 . 59 178 93 CYS H H 8.106 0.02 . 60 178 93 CYS N N 119.192 0.2 . 61 179 94 VAL H H 9.188 0.02 . 62 179 94 VAL N N 124.161 0.2 . 63 180 95 ASN H H 7.589 0.02 . 64 180 95 ASN N N 116.666 0.2 . 65 181 96 ILE H H 8.664 0.02 . 66 181 96 ILE N N 118.043 0.2 . 67 183 98 VAL H H 8.783 0.02 . 68 183 98 VAL N N 120.975 0.2 . 69 184 99 LYS H H 7.878 0.02 . 70 184 99 LYS N N 121.624 0.2 . 71 188 103 VAL H H 8.057 0.02 . 72 188 103 VAL N N 122.694 0.2 . 73 198 113 THR H H 9.626 0.02 . 74 198 113 THR N N 115.765 0.2 . 75 201 116 ASP H H 7.453 0.02 . 76 201 116 ASP N N 119.402 0.2 . 77 203 118 LYS H H 7.716 0.02 . 78 203 118 LYS N N 119.313 0.2 . 79 204 119 ILE H H 7.967 0.02 . 80 204 119 ILE N N 119.648 0.2 . 81 205 120 MET H H 8.791 0.02 . 82 205 120 MET N N 119.194 0.2 . 83 206 121 GLU H H 8.534 0.02 . 84 206 121 GLU N N 117.196 0.2 . 85 207 122 ARG H H 7.168 0.02 . 86 207 122 ARG N N 117.938 0.2 . 87 208 123 VAL H H 8.251 0.02 . 88 208 123 VAL N N 120.382 0.2 . 89 209 124 VAL H H 9.024 0.02 . 90 209 124 VAL N N 119.339 0.2 . 91 210 125 GLU H H 8.101 0.02 . 92 210 125 GLU N N 121.221 0.2 . 93 211 126 GLN H H 7.121 0.02 . 94 211 126 GLN N N 114.782 0.2 . 95 212 127 MET H H 7.917 0.02 . 96 212 127 MET N N 119.426 0.2 . 97 213 128 CYS H H 9.224 0.02 . 98 213 128 CYS N N 118.960 0.2 . 99 214 129 ILE H H 8.319 0.02 . 100 214 129 ILE N N 123.579 0.2 . 101 216 131 GLN H H 8.694 0.02 . 102 216 131 GLN N N 122.497 0.2 . 103 217 132 TYR H H 8.466 0.02 . 104 217 132 TYR N N 119.822 0.2 . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Rabbit Prp 90-231' _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 1 145 60 GLU H H 8.302 0.02 . 2 145 60 GLU N N 119.727 0.2 . 3 149 64 TYR H H 8.832 0.02 . 4 149 64 TYR N N 119.392 0.2 . 5 151 66 GLU H H 7.952 0.02 . 6 151 66 GLU N N 115.707 0.2 . 7 152 67 ASN H H 7.529 0.02 . 8 152 67 ASN N N 115.044 0.2 . 9 156 71 TYR H H 7.412 0.02 . 10 156 71 TYR N N 120.678 0.2 . 11 160 75 VAL H H 8.471 0.02 . 12 160 75 VAL N N 112.673 0.2 . 13 161 76 TYR H H 8.433 0.02 . 14 161 76 TYR N N 121.291 0.2 . 15 162 77 TYR H H 8.537 0.02 . 16 162 77 TYR N N 111.187 0.2 . 17 163 78 ARG H H 7.878 0.02 . 18 163 78 ARG N N 120.357 0.2 . 19 165 80 VAL H H 8.561 0.02 . 20 165 80 VAL N N 118.412 0.2 . 21 177 92 ASP H H 7.241 0.02 . 22 177 92 ASP N N 117.922 0.2 . 23 178 93 CYS H H 8.085 0.02 . 24 178 93 CYS N N 118.954 0.2 . 25 179 94 VAL H H 9.281 0.02 . 26 179 94 VAL N N 124.399 0.2 . 27 180 95 ASN H H 7.608 0.02 . 28 180 95 ASN N N 116.682 0.2 . 29 181 96 ILE H H 8.677 0.02 . 30 181 96 ILE N N 118.091 0.2 . 31 182 97 THR H H 8.106 0.02 . 32 182 97 THR N N 118.049 0.2 . 33 183 98 VAL H H 8.777 0.02 . 34 183 98 VAL N N 121.118 0.2 . 35 184 99 LYS H H 7.886 0.02 . 36 184 99 LYS N N 121.773 0.2 . 37 203 118 LYS H H 7.698 0.02 . 38 203 118 LYS N N 119.078 0.2 . 39 204 119 ILE H H 7.953 0.02 . 40 204 119 ILE N N 119.505 0.2 . 41 205 120 MET H H 8.748 0.02 . 42 205 120 MET N N 119.226 0.2 . 43 206 121 GLU H H 8.574 0.02 . 44 206 121 GLU N N 117.354 0.2 . 45 207 122 ARG H H 7.155 0.02 . 46 207 122 ARG N N 117.938 0.2 . 47 208 123 VAL H H 8.251 0.02 . 48 208 123 VAL N N 120.382 0.2 . 49 209 124 VAL H H 9.055 0.02 . 50 209 124 VAL N N 119.651 0.2 . 51 210 125 GLU H H 8.113 0.02 . 52 210 125 GLU N N 121.412 0.2 . 53 211 126 GLN H H 7.064 0.02 . 54 211 126 GLN N N 114.656 0.2 . 55 212 127 MET H H 7.885 0.02 . 56 212 127 MET N N 119.537 0.2 . 57 213 128 CYS H H 9.245 0.02 . 58 213 128 CYS N N 119.159 0.2 . 59 214 129 ILE H H 8.348 0.02 . 60 214 129 ILE N N 123.650 0.2 . 61 215 130 THR H H 8.060 0.02 . 62 215 130 THR N N 118.255 0.2 . 63 216 131 GLN H H 8.657 0.02 . 64 216 131 GLN N N 122.622 0.2 . 65 217 132 TYR H H 8.492 0.02 . 66 217 132 TYR N N 119.955 0.2 . stop_ save_