data_27835 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HRdup moPrP 118-231 ; _BMRB_accession_number 27835 _BMRB_flat_file_name bmr27835.str _Entry_type original _Submission_date 2019-03-12 _Accession_date 2019-03-12 _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 Fu Ze-Lin . . 2 Holmes Peter C. . 3 Westaway David . . 4 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 310 "13C chemical shifts" 169 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-26 update BMRB 'update entry citation' 2019-05-22 original author 'original release' stop_ _Original_release_date 2019-03-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nascent beta structure in the Elongated Hydrophobic Region of a Gerstmann-Straussler-Scheinker PrP Allele ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31034890 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fu Ze-Lin . . 2 Holmes Peter C. . 3 Westaway David . . 4 Sykes Brian D. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 431 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2599 _Page_last 2611 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HRduo mPrP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HRduo mPrP' $HRdup_mPrP 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_HRdup_mPrP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HRdup_mPrP _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; HHHHHHGASTGGQQGENLYF QGAVVGGLGGYVLGGLGGYV LGSAMSRPMIHFGNDWEDRY YRENMYRYPNQVYYRPVDQY SNQNNFVHDCVNITIKQHTV TTTTKGENFTETDVKMMERV VEQMCVTQYQKESQAYYDGR RSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 HIS 2 -4 HIS 3 -3 HIS 4 -2 HIS 5 -1 HIS 6 94 HIS 7 95 GLY 8 96 ALA 9 97 SER 10 98 THR 11 99 GLY 12 100 GLY 13 101 GLN 14 102 GLN 15 103 GLY 16 104 GLU 17 105 ASN 18 106 LEU 19 107 TYR 20 108 PHE 21 109 GLN 22 110 GLY 23 111 ALA 24 112 VAL 25 113 VAL 26 114 GLY 27 115 GLY 28 116 LEU 29 117 GLY 30 118 GLY 31 119 TYR 32 120 VAL 33 121 LEU 34 122 GLY 35 123 GLY 36 124 LEU 37 125 GLY 38 126 GLY 39 127 TYR 40 128 VAL 41 129 LEU 42 130 GLY 43 131 SER 44 132 ALA 45 133 MET 46 134 SER 47 135 ARG 48 136 PRO 49 137 MET 50 138 ILE 51 139 HIS 52 140 PHE 53 141 GLY 54 142 ASN 55 143 ASP 56 144 TRP 57 145 GLU 58 146 ASP 59 147 ARG 60 148 TYR 61 149 TYR 62 150 ARG 63 151 GLU 64 152 ASN 65 153 MET 66 154 TYR 67 155 ARG 68 156 TYR 69 157 PRO 70 158 ASN 71 159 GLN 72 160 VAL 73 161 TYR 74 162 TYR 75 163 ARG 76 164 PRO 77 165 VAL 78 166 ASP 79 167 GLN 80 168 TYR 81 169 SER 82 170 ASN 83 171 GLN 84 172 ASN 85 173 ASN 86 174 PHE 87 175 VAL 88 176 HIS 89 177 ASP 90 178 CYS 91 179 VAL 92 180 ASN 93 181 ILE 94 182 THR 95 183 ILE 96 184 LYS 97 185 GLN 98 186 HIS 99 187 THR 100 188 VAL 101 189 THR 102 190 THR 103 191 THR 104 192 THR 105 193 LYS 106 194 GLY 107 195 GLU 108 196 ASN 109 197 PHE 110 198 THR 111 199 GLU 112 200 THR 113 201 ASP 114 202 VAL 115 203 LYS 116 204 MET 117 205 MET 118 206 GLU 119 207 ARG 120 208 VAL 121 209 VAL 122 210 GLU 123 211 GLN 124 212 MET 125 213 CYS 126 214 VAL 127 215 THR 128 216 GLN 129 217 TYR 130 218 GLN 131 219 LYS 132 220 GLU 133 221 SER 134 222 GLN 135 223 ALA 136 224 TYR 137 225 TYR 138 226 ASP 139 227 GLY 140 228 ARG 141 229 ARG 142 230 SER 143 231 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 $HRdup_mPrP Mouse 10090 Eukaryota Metazoa Mus musculus 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 $HRdup_mPrP 'recombinant technology' . Escherichia coli . pD444 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 $HRdup_mPrP 0.1 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 10 mM 'natural abundance' DSS 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 'ionic strength' 0.01 . M pH 5.0 . pH pressure 1 . atm temperature 273 . 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 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 'HRduo mPrP' _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 94 6 HIS CA C 55.743 . 1 2 94 6 HIS CB C 29.732 . 1 3 95 7 GLY H H 8.443 . 1 4 95 7 GLY CA C 44.947 . 1 5 95 7 GLY N N 110.833 . 1 6 96 8 ALA H H 8.271 . 1 7 96 8 ALA HA H 4.375 . 1 8 96 8 ALA HB H 1.386 . 1 9 96 8 ALA CA C 52.303 . 1 10 96 8 ALA CB C 19.368 . 1 11 96 8 ALA N N 123.882 . 1 12 97 9 SER H H 8.417 . 1 13 97 9 SER HA H 4.537 . 1 14 97 9 SER HB2 H 3.877 . 1 15 97 9 SER HB3 H 3.877 . 1 16 97 9 SER CA C 63.560 . 1 17 97 9 SER N N 115.308 . 1 18 98 10 THR H H 8.162 . 1 19 98 10 THR HA H 4.386 . 1 20 98 10 THR HB H 4.275 . 1 21 98 10 THR CA C 61.641 . 1 22 98 10 THR CB C 69.579 . 1 23 98 10 THR N N 114.978 . 1 24 99 11 GLY H H 8.394 . 1 25 99 11 GLY HA2 H 3.982 . 1 26 99 11 GLY HA3 H 3.982 . 1 27 99 11 GLY CA C 45.261 . 1 28 99 11 GLY N N 110.777 . 1 29 100 12 GLY H H 8.107 . 1 30 100 12 GLY HA2 H 3.867 . 1 31 100 12 GLY HA3 H 3.867 . 1 32 100 12 GLY CA C 45.079 . 1 33 100 12 GLY N N 108.091 . 1 34 102 14 GLN CA C 55.998 . 1 35 102 14 GLN CB C 29.136 . 1 36 103 15 GLY H H 8.378 . 1 37 103 15 GLY HA2 H 4.313 . 1 38 103 15 GLY HA3 H 3.937 . 1 39 103 15 GLY CA C 45.226 . 1 40 103 15 GLY N N 109.918 . 1 41 108 20 PHE H H 8.019 . 1 42 108 20 PHE CA C 57.437 . 1 43 108 20 PHE CB C 39.725 . 1 44 108 20 PHE N N 119.745 . 1 45 109 21 GLN H H 8.257 . 1 46 109 21 GLN HA H 4.205 . 1 47 109 21 GLN HB2 H 1.891 . 1 48 109 21 GLN HB3 H 1.891 . 1 49 109 21 GLN HG2 H 2.237 . 1 50 109 21 GLN HG3 H 2.053 . 1 51 109 21 GLN CA C 55.871 . 1 52 109 21 GLN CB C 29.139 . 1 53 109 21 GLN N N 122.386 . 1 54 110 22 GLY H H 7.872 . 1 55 110 22 GLY HA2 H 3.862 . 1 56 110 22 GLY HA3 H 3.862 . 1 57 110 22 GLY CA C 45.056 . 1 58 110 22 GLY N N 109.112 . 1 59 111 23 ALA H H 8.038 . 1 60 111 23 ALA HA H 4.345 . 1 61 111 23 ALA HB H 1.325 . 1 62 111 23 ALA CA C 52.197 . 1 63 111 23 ALA CB C 19.414 . 1 64 111 23 ALA N N 123.380 . 1 65 112 24 VAL H H 8.080 . 1 66 112 24 VAL HA H 4.103 . 1 67 112 24 VAL HB H 2.011 . 1 68 112 24 VAL HG1 H 0.865 . 1 69 112 24 VAL HG2 H 0.865 . 1 70 112 24 VAL CA C 62.169 . 1 71 112 24 VAL CB C 32.686 . 1 72 112 24 VAL N N 119.403 . 1 73 113 25 VAL H H 8.194 . 1 74 113 25 VAL HA H 4.095 . 1 75 113 25 VAL HB H 2.016 . 1 76 113 25 VAL HG1 H 0.892 . 1 77 113 25 VAL HG2 H 0.892 . 1 78 113 25 VAL CA C 62.356 . 1 79 113 25 VAL CB C 32.617 . 1 80 113 25 VAL N N 124.206 . 1 81 114 26 GLY H H 8.443 . 1 82 114 26 GLY HA2 H 3.939 . 1 83 114 26 GLY HA3 H 3.939 . 1 84 114 26 GLY CA C 45.084 . 1 85 114 26 GLY N N 112.720 . 1 86 115 27 GLY H H 8.182 . 1 87 115 27 GLY HA2 H 3.940 . 1 88 115 27 GLY HA3 H 3.940 . 1 89 115 27 GLY CA C 45.229 . 1 90 115 27 GLY N N 108.283 . 1 91 116 28 LEU H H 8.153 . 1 92 116 28 LEU HA H 4.358 . 1 93 116 28 LEU CA C 54.955 . 1 94 116 28 LEU CB C 42.405 . 1 95 116 28 LEU N N 121.663 . 1 96 117 29 GLY H H 8.445 . 1 97 117 29 GLY HA2 H 3.953 . 1 98 117 29 GLY HA3 H 3.953 . 1 99 117 29 GLY CA C 45.836 . 1 100 117 29 GLY N N 109.624 . 1 101 118 30 GLY H H 8.189 . 1 102 118 30 GLY HA2 H 3.945 . 1 103 118 30 GLY HA3 H 3.945 . 1 104 118 30 GLY CA C 45.176 . 1 105 118 30 GLY N N 108.554 . 1 106 119 31 TYR H H 8.040 . 1 107 119 31 TYR CA C 57.690 . 1 108 119 31 TYR CB C 38.816 . 1 109 119 31 TYR N N 119.802 . 1 110 120 32 VAL H H 8.062 . 1 111 120 32 VAL HA H 4.140 . 1 112 120 32 VAL HB H 1.962 . 1 113 120 32 VAL HG1 H 0.816 . 1 114 120 32 VAL HG2 H 0.816 . 1 115 120 32 VAL CA C 61.811 . 1 116 120 32 VAL CB C 32.985 . 1 117 120 32 VAL N N 121.597 . 1 118 121 33 LEU H H 8.260 . 1 119 121 33 LEU HA H 4.294 . 1 120 121 33 LEU CA C 55.132 . 1 121 121 33 LEU CB C 42.131 . 1 122 121 33 LEU N N 125.537 . 1 123 122 34 GLY H H 8.460 . 1 124 122 34 GLY HA2 H 4.324 . 1 125 122 34 GLY HA3 H 3.931 . 1 126 122 34 GLY CA C 45.361 . 1 127 122 34 GLY N N 110.520 . 1 128 123 35 GLY H H 8.193 . 1 129 123 35 GLY HA2 H 3.930 . 1 130 123 35 GLY HA3 H 3.930 . 1 131 123 35 GLY CA C 45.615 . 1 132 123 35 GLY N N 107.826 . 1 133 124 36 LEU H H 8.210 . 1 134 124 36 LEU HA H 4.349 . 1 135 124 36 LEU CA C 55.262 . 1 136 124 36 LEU CB C 42.158 . 1 137 124 36 LEU N N 121.564 . 1 138 125 37 GLY H H 8.412 . 1 139 125 37 GLY HA2 H 3.903 . 1 140 125 37 GLY HA3 H 3.903 . 1 141 125 37 GLY CA C 45.297 . 1 142 125 37 GLY N N 109.174 . 1 143 126 38 GLY H H 8.281 . 1 144 126 38 GLY HA2 H 3.947 . 1 145 126 38 GLY HA3 H 3.947 . 1 146 126 38 GLY CA C 45.102 . 1 147 126 38 GLY N N 108.682 . 1 148 127 39 TYR H H 7.851 . 1 149 127 39 TYR HA H 4.514 . 1 150 127 39 TYR CA C 58.116 . 1 151 127 39 TYR CB C 40.005 . 1 152 127 39 TYR N N 117.906 . 1 153 128 40 VAL H H 8.189 . 1 154 128 40 VAL HA H 3.931 . 1 155 128 40 VAL N N 119.450 . 1 156 130 42 GLY CA C 45.120 . 1 157 131 43 SER H H 8.242 . 1 158 131 43 SER HA H 4.422 . 1 159 131 43 SER HB2 H 3.917 . 1 160 131 43 SER HB3 H 3.917 . 1 161 131 43 SER CA C 58.320 . 1 162 131 43 SER CB C 64.217 . 1 163 131 43 SER N N 113.595 . 1 164 132 44 ALA H H 8.651 . 1 165 132 44 ALA HA H 4.423 . 1 166 132 44 ALA HB H 1.268 . 1 167 132 44 ALA CA C 52.880 . 1 168 132 44 ALA CB C 18.487 . 1 169 132 44 ALA N N 125.501 . 1 170 133 45 MET H H 8.717 . 1 171 133 45 MET HA H 4.412 . 1 172 133 45 MET HB2 H 1.974 . 1 173 133 45 MET CA C 54.024 . 1 174 133 45 MET CB C 36.537 . 1 175 133 45 MET N N 121.047 . 1 176 134 46 SER H H 8.363 . 1 177 134 46 SER HA H 4.350 . 1 178 134 46 SER HB2 H 3.767 . 1 179 134 46 SER HB3 H 3.794 . 1 180 134 46 SER CA C 58.486 . 1 181 134 46 SER CB C 63.028 . 1 182 134 46 SER N N 116.066 . 1 183 135 47 ARG H H 8.604 . 1 184 135 47 ARG HA H 4.376 . 1 185 135 47 ARG HB2 H 1.788 . 1 186 135 47 ARG HB3 H 1.788 . 1 187 135 47 ARG HG2 H 1.687 . 1 188 135 47 ARG HG3 H 1.687 . 1 189 135 47 ARG CA C 54.651 . 1 190 135 47 ARG CB C 29.430 . 1 191 135 47 ARG N N 126.277 . 1 192 139 51 HIS H H 8.153 . 1 193 139 51 HIS HA H 4.354 . 1 194 139 51 HIS HB2 H 2.930 . 1 195 139 51 HIS HB3 H 3.251 . 1 196 139 51 HIS CA C 54.016 . 1 197 139 51 HIS CB C 29.617 . 1 198 139 51 HIS N N 121.745 . 1 199 140 52 PHE H H 10.295 . 1 200 140 52 PHE HA H 4.261 . 1 201 140 52 PHE CA C 59.483 . 1 202 140 52 PHE CB C 40.722 . 1 203 140 52 PHE N N 124.954 . 1 204 141 53 GLY H H 8.962 . 1 205 141 53 GLY HA2 H 3.754 . 1 206 141 53 GLY HA3 H 4.088 . 1 207 141 53 GLY CA C 45.707 . 1 208 141 53 GLY N N 108.767 . 1 209 142 54 ASN H H 7.251 . 1 210 142 54 ASN HA H 4.889 . 1 211 142 54 ASN CA C 52.341 . 1 212 142 54 ASN CB C 41.280 . 1 213 142 54 ASN N N 114.391 . 1 214 143 55 ASP H H 8.979 . 1 215 143 55 ASP HA H 4.434 . 1 216 143 55 ASP CA C 57.717 . 1 217 143 55 ASP CB C 41.114 . 1 218 143 55 ASP N N 123.204 . 1 219 144 56 TRP H H 8.484 . 1 220 144 56 TRP HA H 4.242 . 1 221 144 56 TRP HE1 H 10.202 . 1 222 144 56 TRP CA C 61.629 . 1 223 144 56 TRP CB C 28.181 . 1 224 144 56 TRP N N 120.361 . 1 225 144 56 TRP NE1 N 129.481 . 1 226 145 57 GLU H H 8.091 . 1 227 145 57 GLU HA H 4.109 . 1 228 145 57 GLU CA C 59.740 . 1 229 145 57 GLU CB C 29.561 . 1 230 145 57 GLU N N 120.530 . 1 231 146 58 ASP H H 7.889 . 1 232 146 58 ASP HA H 4.223 . 1 233 146 58 ASP N N 118.899 . 1 234 147 59 ARG H H 8.259 . 1 235 147 59 ARG HA H 3.744 . 1 236 147 59 ARG N N 120.834 . 1 237 149 61 TYR CA C 62.235 . 1 238 149 61 TYR CB C 38.177 . 1 239 150 62 ARG H H 8.965 . 1 240 150 62 ARG CA C 62.839 . 1 241 150 62 ARG N N 120.323 . 1 242 151 63 GLU H H 7.882 . 1 243 151 63 GLU HA H 3.836 . 1 244 151 63 GLU N N 117.292 . 1 245 152 64 ASN H H 7.875 . 1 246 152 64 ASN HA H 4.089 . 1 247 152 64 ASN N N 115.595 . 1 248 153 65 MET H H 7.534 . 1 249 153 65 MET HA H 4.486 . 1 250 153 65 MET HB2 H 1.849 . 1 251 153 65 MET N N 115.128 . 1 252 154 66 TYR H H 7.829 . 1 253 154 66 TYR N N 118.304 . 1 254 155 67 ARG H H 7.500 . 1 255 155 67 ARG HA H 4.053 . 1 256 155 67 ARG HD2 H 3.067 . 1 257 155 67 ARG N N 118.694 . 1 258 156 68 TYR H H 7.384 . 1 259 156 68 TYR N N 120.879 . 1 260 158 70 ASN H H 8.524 . 1 261 158 70 ASN HA H 4.324 . 1 262 158 70 ASN N N 116.226 . 1 263 159 71 GLN H H 7.273 . 1 264 159 71 GLN HA H 4.568 . 1 265 159 71 GLN N N 114.517 . 1 266 160 72 VAL H H 8.430 . 1 267 160 72 VAL HA H 4.909 . 1 268 160 72 VAL N N 112.733 . 1 269 161 73 TYR H H 8.473 . 1 270 161 73 TYR N N 121.066 . 1 271 162 74 TYR H H 8.495 . 1 272 162 74 TYR CA C 55.965 . 1 273 162 74 TYR CB C 39.712 . 1 274 162 74 TYR N N 111.025 . 1 275 163 75 ARG H H 7.979 . 1 276 163 75 ARG CA C 53.198 . 1 277 163 75 ARG CB C 29.683 . 1 278 163 75 ARG N N 120.176 . 1 279 171 83 GLN H H 8.635 . 1 280 171 83 GLN CA C 59.099 . 1 281 171 83 GLN CB C 29.105 . 1 282 171 83 GLN N N 120.311 . 1 283 172 84 ASN H H 8.368 . 1 284 172 84 ASN HB2 H 2.721 . 1 285 172 84 ASN HB3 H 2.721 . 1 286 172 84 ASN CA C 56.488 . 1 287 172 84 ASN CB C 37.740 . 1 288 172 84 ASN N N 117.009 . 1 289 173 85 ASN H H 8.544 . 1 290 173 85 ASN HA H 4.550 . 1 291 173 85 ASN HB2 H 2.704 . 1 292 173 85 ASN HB3 H 2.933 . 1 293 173 85 ASN CA C 55.942 . 1 294 173 85 ASN CB C 37.880 . 1 295 173 85 ASN N N 118.448 . 1 296 174 86 PHE CA C 60.964 . 1 297 174 86 PHE CB C 39.046 . 1 298 175 87 VAL H H 8.906 . 1 299 175 87 VAL CA C 67.541 . 1 300 175 87 VAL CB C 31.806 . 1 301 175 87 VAL N N 120.127 . 1 302 176 88 HIS H H 8.309 . 1 303 176 88 HIS HA H 4.292 . 1 304 176 88 HIS HB2 H 3.350 . 1 305 176 88 HIS HB3 H 3.350 . 1 306 176 88 HIS CA C 59.454 . 1 307 176 88 HIS CB C 28.454 . 1 308 176 88 HIS N N 116.664 . 1 309 177 89 ASP H H 7.566 . 1 310 177 89 ASP HA H 4.549 . 1 311 177 89 ASP CA C 57.162 . 1 312 177 89 ASP CB C 40.972 . 1 313 177 89 ASP N N 118.625 . 1 314 178 90 CYS H H 8.187 . 1 315 178 90 CYS CA C 58.733 . 1 316 178 90 CYS CB C 41.085 . 1 317 178 90 CYS N N 119.441 . 1 318 179 91 VAL H H 9.157 . 1 319 179 91 VAL HA H 3.661 . 1 320 179 91 VAL HB H 2.140 . 1 321 179 91 VAL HG1 H 1.052 . 1 322 179 91 VAL CA C 65.982 . 1 323 179 91 VAL CB C 31.877 . 1 324 179 91 VAL N N 124.344 . 1 325 180 92 ASN H H 7.568 . 1 326 180 92 ASN HA H 4.296 . 1 327 180 92 ASN HB2 H 2.742 . 1 328 180 92 ASN HB3 H 2.844 . 1 329 180 92 ASN CA C 56.602 . 1 330 180 92 ASN CB C 38.953 . 1 331 180 92 ASN N N 116.295 . 1 332 181 93 ILE H H 8.761 . 1 333 181 93 ILE HA H 3.703 . 1 334 181 93 ILE HB H 1.615 . 1 335 181 93 ILE N N 118.713 . 1 336 183 95 ILE H H 8.489 . 1 337 183 95 ILE CA C 65.949 . 1 338 183 95 ILE CB C 36.678 . 1 339 183 95 ILE N N 120.743 . 1 340 184 96 LYS H H 8.079 . 1 341 184 96 LYS HA H 4.056 . 1 342 184 96 LYS CA C 59.852 . 1 343 184 96 LYS CB C 31.981 . 1 344 184 96 LYS N N 122.818 . 1 345 185 97 GLN H H 8.432 . 1 346 185 97 GLN HA H 4.073 . 1 347 185 97 GLN HB2 H 1.906 . 1 348 185 97 GLN HG2 H 2.020 . 1 349 185 97 GLN HG3 H 2.020 . 1 350 185 97 GLN CA C 57.830 . 1 351 185 97 GLN CB C 27.862 . 1 352 185 97 GLN N N 116.842 . 1 353 186 98 HIS H H 8.352 . 1 354 186 98 HIS HA H 4.570 . 1 355 186 98 HIS HB2 H 3.171 . 1 356 186 98 HIS HB3 H 3.345 . 1 357 186 98 HIS CA C 59.365 . 1 358 186 98 HIS CB C 31.355 . 1 359 186 98 HIS N N 119.143 . 1 360 187 99 THR H H 8.390 . 1 361 187 99 THR HA H 4.443 . 1 362 187 99 THR HB H 4.079 . 1 363 187 99 THR HG2 H 1.245 . 1 364 187 99 THR CA C 65.811 . 1 365 187 99 THR CB C 68.952 . 1 366 187 99 THR N N 114.134 . 1 367 188 100 VAL H H 8.060 . 1 368 188 100 VAL HA H 3.922 . 1 369 188 100 VAL HB H 2.214 . 1 370 188 100 VAL HG1 H 1.037 . 1 371 188 100 VAL HG2 H 1.037 . 1 372 188 100 VAL CA C 65.605 . 1 373 188 100 VAL CB C 31.685 . 1 374 188 100 VAL N N 122.474 . 1 375 189 101 THR H H 8.069 . 1 376 189 101 THR HA H 4.138 . 1 377 189 101 THR HG2 H 1.284 . 1 378 189 101 THR CA C 64.567 . 1 379 189 101 THR CB C 69.018 . 1 380 189 101 THR N N 114.867 . 1 381 190 102 THR H H 7.996 . 1 382 190 102 THR HA H 4.110 . 1 383 190 102 THR HG2 H 0.949 . 1 384 190 102 THR CA C 64.503 . 1 385 190 102 THR CB C 68.793 . 1 386 190 102 THR N N 114.466 . 1 387 191 103 THR H H 8.196 . 1 388 191 103 THR HA H 4.350 . 1 389 191 103 THR HB H 4.119 . 1 390 191 103 THR HG2 H 1.313 . 1 391 191 103 THR CA C 64.699 . 1 392 191 103 THR CB C 68.927 . 1 393 191 103 THR N N 117.350 . 1 394 192 104 THR H H 7.834 . 1 395 192 104 THR HA H 4.213 . 1 396 192 104 THR HG2 H 1.290 . 1 397 192 104 THR CA C 64.063 . 1 398 192 104 THR CB C 68.934 . 1 399 192 104 THR N N 115.967 . 1 400 193 105 LYS H H 7.612 . 1 401 193 105 LYS HA H 4.362 . 1 402 193 105 LYS CA C 56.088 . 1 403 193 105 LYS CB C 32.517 . 1 404 193 105 LYS N N 120.174 . 1 405 194 106 GLY H H 7.970 . 1 406 194 106 GLY HA2 H 3.805 . 1 407 194 106 GLY HA3 H 4.130 . 1 408 194 106 GLY CA C 45.481 . 1 409 194 106 GLY N N 108.168 . 1 410 195 107 GLU H H 7.564 . 1 411 195 107 GLU HA H 4.257 . 1 412 195 107 GLU HB2 H 1.603 . 1 413 195 107 GLU HB3 H 1.603 . 1 414 195 107 GLU HG2 H 1.944 . 1 415 195 107 GLU CA C 55.638 . 1 416 195 107 GLU CB C 30.872 . 1 417 195 107 GLU N N 120.098 . 1 418 196 108 ASN H H 8.469 . 1 419 196 108 ASN HA H 4.684 . 1 420 196 108 ASN HB2 H 2.637 . 1 421 196 108 ASN HB3 H 2.637 . 1 422 196 108 ASN CA C 52.666 . 1 423 196 108 ASN CB C 40.590 . 1 424 196 108 ASN N N 119.569 . 1 425 197 109 PHE H H 8.642 . 1 426 197 109 PHE HA H 5.288 . 1 427 197 109 PHE HB2 H 2.948 . 1 428 197 109 PHE HB3 H 3.154 . 1 429 197 109 PHE CA C 56.675 . 1 430 197 109 PHE CB C 40.191 . 1 431 197 109 PHE N N 121.780 . 1 432 198 110 THR H H 9.510 . 1 433 198 110 THR HA H 4.657 . 1 434 198 110 THR HG2 H 1.442 . 1 435 198 110 THR CA C 60.451 . 1 436 198 110 THR CB C 72.028 . 1 437 198 110 THR N N 115.844 . 1 438 199 111 GLU H H 9.131 . 1 439 199 111 GLU HA H 4.073 . 1 440 199 111 GLU CA C 60.016 . 1 441 199 111 GLU CB C 29.058 . 1 442 199 111 GLU N N 119.975 . 1 443 200 112 THR H H 7.927 . 1 444 200 112 THR HA H 3.806 . 1 445 200 112 THR CA C 66.761 . 1 446 200 112 THR CB C 68.432 . 1 447 200 112 THR N N 116.331 . 1 448 201 113 ASP H H 7.515 . 1 449 201 113 ASP HA H 4.622 . 1 450 201 113 ASP HB2 H 2.653 . 1 451 201 113 ASP HB3 H 2.653 . 1 452 201 113 ASP N N 119.949 . 1 453 202 114 VAL H H 8.225 . 1 454 202 114 VAL HA H 3.328 . 1 455 202 114 VAL HG1 H 0.968 . 1 456 202 114 VAL HG2 H 0.968 . 1 457 202 114 VAL CA C 67.621 . 1 458 202 114 VAL CB C 31.548 . 1 459 202 114 VAL N N 119.617 . 1 460 203 115 LYS H H 7.704 . 1 461 203 115 LYS HA H 4.081 . 1 462 203 115 LYS HB2 H 1.952 . 1 463 203 115 LYS HB3 H 1.952 . 1 464 203 115 LYS CA C 59.195 . 1 465 203 115 LYS CB C 31.813 . 1 466 203 115 LYS N N 119.171 . 1 467 204 116 MET H H 8.174 . 1 468 204 116 MET HA H 4.157 . 1 469 204 116 MET HB2 H 1.939 . 1 470 204 116 MET HB3 H 1.939 . 1 471 204 116 MET HG2 H 2.351 . 1 472 204 116 MET HG3 H 2.351 . 1 473 204 116 MET CA C 59.671 . 1 474 204 116 MET CB C 32.765 . 1 475 204 116 MET N N 118.473 . 1 476 205 117 MET H H 8.698 . 1 477 205 117 MET HA H 3.547 . 1 478 205 117 MET CA C 59.796 . 1 479 205 117 MET CB C 33.536 . 1 480 205 117 MET N N 118.140 . 1 481 206 118 GLU H H 8.472 . 1 482 206 118 GLU CA C 60.556 . 1 483 206 118 GLU CB C 28.662 . 1 484 206 118 GLU N N 118.535 . 1 485 207 119 ARG H H 7.294 . 1 486 207 119 ARG HA H 4.180 . 1 487 207 119 ARG HB2 H 2.061 . 1 488 207 119 ARG HB3 H 2.179 . 1 489 207 119 ARG HG2 H 1.756 . 1 490 207 119 ARG HG3 H 1.906 . 1 491 207 119 ARG CA C 58.292 . 1 492 207 119 ARG CB C 29.983 . 1 493 207 119 ARG N N 116.854 . 1 494 208 120 VAL H H 8.219 . 1 495 208 120 VAL HA H 3.752 . 1 496 208 120 VAL HG1 H 1.261 . 1 497 208 120 VAL CA C 65.842 . 1 498 208 120 VAL CB C 32.272 . 1 499 208 120 VAL N N 119.046 . 1 500 209 121 VAL H H 9.036 . 1 501 209 121 VAL HA H 3.654 . 1 502 209 121 VAL HB H 2.248 . 1 503 209 121 VAL HG1 H 1.245 . 1 504 209 121 VAL HG2 H 0.945 . 1 505 209 121 VAL CA C 66.465 . 1 506 209 121 VAL CB C 31.093 . 1 507 209 121 VAL N N 120.884 . 1 508 210 122 GLU H H 8.112 . 1 509 210 122 GLU HA H 3.587 . 1 510 210 122 GLU CA C 61.145 . 1 511 210 122 GLU CB C 28.930 . 1 512 210 122 GLU N N 120.617 . 1 513 211 123 GLN H H 7.168 . 1 514 211 123 GLN HA H 3.979 . 1 515 211 123 GLN HB2 H 2.128 . 1 516 211 123 GLN HB3 H 2.128 . 1 517 211 123 GLN HG2 H 2.417 . 1 518 211 123 GLN HG3 H 2.417 . 1 519 211 123 GLN CA C 58.949 . 1 520 211 123 GLN CB C 27.803 . 1 521 211 123 GLN N N 115.487 . 1 522 212 124 MET H H 8.189 . 1 523 212 124 MET CA C 59.866 . 1 524 212 124 MET CB C 34.463 . 1 525 212 124 MET N N 119.451 . 1 526 213 125 CYS H H 9.173 . 1 527 213 125 CYS CA C 59.992 . 1 528 213 125 CYS CB C 41.902 . 1 529 213 125 CYS N N 119.078 . 1 530 214 126 VAL H H 8.463 . 1 531 214 126 VAL CA C 67.531 . 1 532 214 126 VAL CB C 31.368 . 1 533 214 126 VAL N N 123.239 . 1 534 215 127 THR H H 8.108 . 1 535 215 127 THR HA H 4.304 . 1 536 215 127 THR HB H 3.881 . 1 537 215 127 THR N N 117.884 . 1 538 217 129 TYR H H 8.500 . 1 539 217 129 TYR HB2 H 2.700 . 1 540 217 129 TYR HB3 H 2.920 . 1 541 217 129 TYR N N 119.996 . 1 542 223 135 ALA H H 7.574 . 1 543 223 135 ALA HA H 4.182 . 1 544 223 135 ALA HB H 1.392 . 1 545 223 135 ALA CA C 53.881 . 1 546 223 135 ALA CB C 18.273 . 1 547 223 135 ALA N N 120.750 . 1 548 225 137 TYR CA C 59.701 . 1 549 225 137 TYR CB C 38.256 . 1 550 226 138 ASP H H 8.194 . 1 551 226 138 ASP HA H 4.502 . 1 552 226 138 ASP HB2 H 2.716 . 1 553 226 138 ASP HB3 H 2.716 . 1 554 226 138 ASP CA C 55.129 . 1 555 226 138 ASP CB C 40.773 . 1 556 226 138 ASP N N 120.903 . 1 557 227 139 GLY H H 7.855 . 1 558 227 139 GLY HA2 H 3.898 . 1 559 227 139 GLY HA3 H 3.898 . 1 560 227 139 GLY CA C 45.665 . 1 561 227 139 GLY N N 107.942 . 1 562 228 140 ARG H H 7.839 . 1 563 228 140 ARG HA H 4.283 . 1 564 228 140 ARG HB2 H 1.713 . 1 565 228 140 ARG HB3 H 1.832 . 1 566 228 140 ARG HG2 H 1.538 . 1 567 228 140 ARG HG3 H 1.538 . 1 568 228 140 ARG CA C 55.952 . 1 569 228 140 ARG CB C 30.400 . 1 570 228 140 ARG N N 119.832 . 1 571 230 142 SER H H 8.350 . 1 572 230 142 SER HA H 4.497 . 1 573 230 142 SER HB2 H 3.882 . 1 574 230 142 SER HB3 H 3.882 . 1 575 230 142 SER CA C 58.396 . 1 576 230 142 SER CB C 64.094 . 1 577 230 142 SER N N 117.359 . 1 578 231 143 SER H H 7.962 . 1 579 231 143 SER HA H 4.278 . 1 580 231 143 SER HB2 H 3.864 . 1 581 231 143 SER HB3 H 3.864 . 1 582 231 143 SER HG H 6.490 . 1 583 231 143 SER CA C 59.861 . 1 584 231 143 SER CB C 64.631 . 1 585 231 143 SER N N 122.820 . 1 stop_ save_