data_27047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hamster PrP 90-231 ; _BMRB_accession_number 27047 _BMRB_flat_file_name bmr27047.str _Entry_type original _Submission_date 2017-03-10 _Accession_date 2017-03-10 _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" 90 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-26 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26998 'Rabbit Prp 90-231' stop_ _Original_release_date 2017-03-13 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 'Hamster PrP 90-231' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hamster PrP 90-231' $Hamster_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_Hamster_PrP_90-231 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hamster_PrP_90-231 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; GAMGGQGGGTHNQWNKPSKP KTNMKHMAGAAAAGAVVGGL GGYMLGSAMSRPMMHFGNDW EDRYYRENMNRYPNQVYYRP VDQYNNQNNFVHDCVNITIK QHTVTTTTKGENFTETDIKI MERVVEQMCTTQYQKESQAY YDGRRS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 GLY 6 GLN 7 GLY 8 GLY 9 GLY 10 THR 11 HIS 12 ASN 13 GLN 14 TRP 15 ASN 16 LYS 17 PRO 18 SER 19 LYS 20 PRO 21 LYS 22 THR 23 ASN 24 MET 25 LYS 26 HIS 27 MET 28 ALA 29 GLY 30 ALA 31 ALA 32 ALA 33 ALA 34 GLY 35 ALA 36 VAL 37 VAL 38 GLY 39 GLY 40 LEU 41 GLY 42 GLY 43 TYR 44 MET 45 LEU 46 GLY 47 SER 48 ALA 49 MET 50 SER 51 ARG 52 PRO 53 MET 54 MET 55 HIS 56 PHE 57 GLY 58 ASN 59 ASP 60 TRP 61 GLU 62 ASP 63 ARG 64 TYR 65 TYR 66 ARG 67 GLU 68 ASN 69 MET 70 ASN 71 ARG 72 TYR 73 PRO 74 ASN 75 GLN 76 VAL 77 TYR 78 TYR 79 ARG 80 PRO 81 VAL 82 ASP 83 GLN 84 TYR 85 ASN 86 ASN 87 GLN 88 ASN 89 ASN 90 PHE 91 VAL 92 HIS 93 ASP 94 CYS 95 VAL 96 ASN 97 ILE 98 THR 99 ILE 100 LYS 101 GLN 102 HIS 103 THR 104 VAL 105 THR 106 THR 107 THR 108 THR 109 LYS 110 GLY 111 GLU 112 ASN 113 PHE 114 THR 115 GLU 116 THR 117 ASP 118 ILE 119 LYS 120 ILE 121 MET 122 GLU 123 ARG 124 VAL 125 VAL 126 GLU 127 GLN 128 MET 129 CYS 130 THR 131 THR 132 GLN 133 TYR 134 GLN 135 LYS 136 GLU 137 SER 138 GLN 139 ALA 140 TYR 141 TYR 142 ASP 143 GLY 144 ARG 145 ARG 146 SER 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 $Hamster_PrP_90-231 'Golden hamster' 10036 Eukaryota Metazoa Mesocricetus auratus 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 $Hamster_PrP_90-231 'recombinant technology' . Escherichia coli . pProEX-Htb 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 $Hamster_PrP_90-231 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 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 $Hamster_PrP_90-231 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 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_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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 7 . 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 5 . pH pressure 1 . atm 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' 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 'Hamster 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 61 61 GLU H H 8.082 0.02 1 2 61 61 GLU N N 121.265 0.2 1 3 62 62 ASP H H 7.940 0.02 1 4 62 62 ASP N N 119.480 0.2 1 5 63 63 ARG H H 8.020 0.02 1 6 63 63 ARG N N 120.260 0.2 1 7 64 64 TYR H H 8.386 0.02 1 8 64 64 TYR N N 121.305 0.2 1 9 65 65 TYR H H 8.848 0.02 1 10 65 65 TYR N N 119.647 0.2 1 11 66 66 ARG H H 7.684 0.02 1 12 66 66 ARG N N 116.950 0.2 1 13 67 67 GLU H H 7.849 0.02 1 14 67 67 GLU N N 115.675 0.2 1 15 68 68 ASN H H 7.440 0.02 1 16 68 68 ASN N N 115.553 0.2 1 17 69 69 MET H H 7.500 0.02 1 18 69 69 MET N N 118.199 0.2 1 19 71 71 ARG H H 8.073 0.02 1 20 71 71 ARG N N 117.809 0.2 1 21 72 72 TYR H H 7.338 0.02 1 22 72 72 TYR N N 120.061 0.2 1 23 74 74 ASN H H 8.530 0.02 1 24 74 74 ASN N N 117.045 0.2 1 25 75 75 GLN H H 7.300 0.02 1 26 75 75 GLN N N 114.970 0.2 1 27 76 76 VAL H H 8.383 0.02 1 28 76 76 VAL N N 112.637 0.2 1 29 78 78 TYR H H 8.419 0.02 1 30 78 78 TYR N N 111.268 0.2 1 31 79 79 ARG H H 7.990 0.02 1 32 79 79 ARG N N 120.490 0.2 1 33 92 92 HIS H H 8.460 0.02 1 34 92 92 HIS N N 116.770 0.2 1 35 93 93 ASP H H 7.619 0.02 1 36 93 93 ASP N N 118.780 0.2 1 37 94 94 CYS H H 8.049 0.02 1 38 94 94 CYS N N 118.787 0.2 1 39 95 95 VAL H H 9.196 0.02 1 40 95 95 VAL N N 125.497 0.2 1 41 96 96 ASN H H 7.606 0.02 1 42 96 96 ASN N N 116.383 0.2 1 43 97 97 ILE H H 8.769 0.02 1 44 97 97 ILE N N 119.126 0.2 1 45 98 98 THR H H 8.290 0.02 1 46 98 98 THR N N 118.170 0.2 1 47 99 99 ILE H H 8.465 0.02 1 48 99 99 ILE N N 120.861 0.2 1 49 100 100 LYS H H 8.081 0.02 1 50 100 100 LYS N N 123.198 0.2 1 51 117 117 ASP H H 7.548 0.02 1 52 117 117 ASP N N 119.285 0.2 1 53 118 118 ILE H H 8.126 0.02 1 54 118 118 ILE N N 118.807 0.2 1 55 119 119 LYS H H 7.880 0.02 1 56 119 119 LYS N N 119.590 0.2 1 57 120 120 ILE H H 8.000 0.02 1 58 120 120 ILE N N 119.910 0.2 1 59 121 121 MET H H 8.841 0.02 1 60 121 121 MET N N 119.296 0.2 1 61 122 122 GLU H H 8.687 0.02 1 62 122 122 GLU N N 118.238 0.2 1 63 123 123 ARG H H 7.061 0.02 1 64 123 123 ARG N N 117.020 0.2 1 65 124 124 VAL H H 8.369 0.02 1 66 124 124 VAL N N 120.764 0.2 1 67 125 125 VAL H H 9.336 0.02 1 68 125 125 VAL N N 120.319 0.2 1 69 126 126 GLU H H 7.923 0.02 1 70 126 126 GLU N N 122.030 0.2 1 71 127 127 GLN H H 7.389 0.02 1 72 127 127 GLN N N 120.911 0.2 1 73 129 129 CYS H H 9.472 0.02 1 74 129 129 CYS N N 118.179 0.2 1 75 130 130 THR H H 8.175 0.02 1 76 130 130 THR N N 120.321 0.2 1 77 131 131 THR H H 8.287 0.02 1 78 131 131 THR N N 121.111 0.2 1 79 132 132 GLN H H 8.528 0.02 1 80 132 132 GLN N N 122.435 0.2 1 81 133 133 TYR H H 8.391 0.02 1 82 133 133 TYR N N 119.602 0.2 1 83 134 134 GLN H H 7.980 0.02 1 84 134 134 GLN N N 119.660 0.2 1 85 135 135 LYS H H 7.940 0.02 1 86 135 135 LYS N N 119.170 0.2 1 87 136 136 GLU H H 8.300 0.02 1 88 136 136 GLU N N 117.910 0.2 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 'Hamster 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 61 61 GLU H H 8.082 0.02 1 2 61 61 GLU N N 121.265 0.2 1 3 62 62 ASP H H 7.940 0.02 1 4 62 62 ASP N N 119.480 0.2 1 5 63 63 ARG H H 8.020 0.02 1 6 63 63 ARG N N 120.260 0.2 1 7 64 64 TYR H H 8.367 0.02 1 8 64 64 TYR N N 121.337 0.2 1 9 65 65 TYR H H 8.896 0.02 1 10 65 65 TYR N N 119.615 0.2 1 11 66 66 ARG H H 7.725 0.02 1 12 66 66 ARG N N 117.077 0.2 1 13 67 67 GLU H H 7.906 0.02 1 14 67 67 GLU N N 115.707 0.2 1 15 68 68 ASN H H 7.492 0.02 1 16 68 68 ASN N N 115.712 0.2 1 17 69 69 MET H H 7.525 0.02 1 18 69 69 MET N N 118.151 0.2 1 19 71 71 ARG H H 8.073 0.02 1 20 71 71 ARG N N 117.809 0.2 1 21 72 72 TYR H H 7.387 0.02 1 22 72 72 TYR N N 120.140 0.2 1 23 74 74 ASN H H 8.547 0.02 1 24 74 74 ASN N N 116.966 0.2 1 25 75 75 GLN H H 7.300 0.02 1 26 75 75 GLN N N 114.970 0.2 1 27 76 76 VAL H H 8.404 0.02 1 28 76 76 VAL N N 112.558 0.2 1 29 77 77 TYR H H 8.446 0.02 1 30 77 77 TYR N N 121.302 0.2 1 31 78 78 TYR H H 8.462 0.02 1 32 78 78 TYR N N 111.395 0.2 1 33 79 79 ARG H H 7.990 0.02 1 34 79 79 ARG N N 120.490 0.2 1 35 92 92 HIS H H 8.460 0.02 1 36 92 92 HIS N N 116.770 0.2 1 37 93 93 ASP H H 7.619 0.02 1 38 93 93 ASP N N 118.780 0.2 1 39 94 94 CYS H H 8.100 0.02 1 40 94 94 CYS N N 119.025 0.2 1 41 95 95 VAL H H 9.175 0.02 1 42 95 95 VAL N N 125.354 0.2 1 43 96 96 ASN H H 7.647 0.02 1 44 96 96 ASN N N 116.478 0.2 1 45 97 97 ILE H H 8.796 0.02 1 46 97 97 ILE N N 118.983 0.2 1 47 98 98 THR H H 8.290 0.02 1 48 98 98 THR N N 118.170 0.2 1 49 99 99 ILE H H 8.514 0.02 1 50 99 99 ILE N N 120.893 0.2 1 51 100 100 LYS H H 8.110 0.02 1 52 100 100 LYS N N 123.103 0.2 1 53 117 117 ASP H H 7.548 0.02 1 54 117 117 ASP N N 119.285 0.2 1 55 118 118 ILE H H 8.167 0.02 1 56 118 118 ILE N N 118.966 0.2 1 57 119 119 LYS H H 7.880 0.02 1 58 119 119 LYS N N 119.590 0.2 1 59 120 120 ILE H H 8.000 0.02 1 60 120 120 ILE N N 119.910 0.2 1 61 121 121 MET H H 8.841 0.02 1 62 121 121 MET N N 119.296 0.2 1 63 122 122 GLU H H 8.731 0.02 1 64 122 122 GLU N N 118.286 0.2 1 65 123 123 ARG H H 7.121 0.02 1 66 123 123 ARG N N 116.972 0.2 1 67 124 124 VAL H H 8.402 0.02 1 68 124 124 VAL N N 120.716 0.2 1 69 125 125 VAL H H 9.369 0.02 1 70 125 125 VAL N N 120.382 0.2 1 71 126 126 GLU H H 7.998 0.02 1 72 126 126 GLU N N 122.078 0.2 1 73 127 127 GLN H H 7.435 0.02 1 74 127 127 GLN N N 120.800 0.2 1 75 128 128 MET H H 8.290 0.02 1 76 128 128 MET N N 120.580 0.2 1 77 129 129 CYS H H 9.516 0.02 1 78 129 129 CYS N N 118.290 0.2 1 79 130 130 THR H H 8.220 0.02 1 80 130 130 THR N N 120.312 0.2 1 81 131 131 THR H H 8.319 0.02 1 82 131 131 THR N N 121.063 0.2 1 83 132 132 GLN H H 8.560 0.02 1 84 132 132 GLN N N 122.467 0.2 1 85 133 133 TYR H H 8.420 0.02 1 86 133 133 TYR N N 119.554 0.2 1 87 134 134 GLN H H 7.980 0.02 1 88 134 134 GLN N N 119.660 0.2 1 89 135 135 LYS H H 7.940 0.02 1 90 135 135 LYS N N 119.170 0.2 1 91 136 136 GLU H H 8.300 0.02 1 92 136 136 GLU N N 117.910 0.2 1 stop_ save_