data_16079 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mouse prion protein fragment mPrP[A113V,A115V,A118V](90-231) at pH 7.0 ; _BMRB_accession_number 16079 _BMRB_flat_file_name bmr16079.str _Entry_type original _Submission_date 2008-12-22 _Accession_date 2008-12-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'triple resonance assignments HN,N,CO,CA,CB' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Damberger Fred F. . 2 Wuthrich Kurt . . 3 Hornemann Simone . . 4 'von Schroetter' Christine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 "13C chemical shifts" 385 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-27 update BMRB 'complete entry citation' 2009-06-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16071 mPrP90 16075 'mPrP90 (M129V)' 16076 'mPrP90 (P102L)' 16077 'mPrP90 (P105L)' 16078 'mPrP90 (A117V)' 16080 'mPrP90 (2II)' stop_ _Original_release_date 2008-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Prion protein-detergent micelle interactions studied by NMR in solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19546219 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hornemann Simone . . 2 'von Schroetter' Christine . . 3 Damberger Fred F. . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22713 _Page_last 22721 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name mPrP90_3AV _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mPrP90_3AV $mPrP90_3AV stop_ _System_molecular_weight 16269.0 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mPrP90_3AV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mPrP90_3AV _Molecular_mass 16269.0 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function unknown stop_ _Details 'N-terminal GLY88-SER89 remains after thrombin cleavage' ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; GQGGGTHNQWNKPSKPKTNL KHVVGVAAVGAVVGGLGGYM LGSAMSRPMIHFGNDWEDRY YRENMYRYPNQVYYRPVDQY SNQNNFVHDCVNITIKQHTV TTTTKGENFTETDVKMMERV VEQMCVTQYQKESQAYYDGR RS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 90 GLY 2 91 GLN 3 92 GLY 4 93 GLY 5 94 GLY 6 95 THR 7 96 HIS 8 97 ASN 9 98 GLN 10 99 TRP 11 100 ASN 12 101 LYS 13 102 PRO 14 103 SER 15 104 LYS 16 105 PRO 17 106 LYS 18 107 THR 19 108 ASN 20 109 LEU 21 110 LYS 22 111 HIS 23 112 VAL 24 113 VAL 25 114 GLY 26 115 VAL 27 116 ALA 28 117 ALA 29 118 VAL 30 119 GLY 31 120 ALA 32 121 VAL 33 122 VAL 34 123 GLY 35 124 GLY 36 125 LEU 37 126 GLY 38 127 GLY 39 128 TYR 40 129 MET 41 130 LEU 42 131 GLY 43 132 SER 44 133 ALA 45 134 MET 46 135 SER 47 136 ARG 48 137 PRO 49 138 MET 50 139 ILE 51 140 HIS 52 141 PHE 53 142 GLY 54 143 ASN 55 144 ASP 56 145 TRP 57 146 GLU 58 147 ASP 59 148 ARG 60 149 TYR 61 150 TYR 62 151 ARG 63 152 GLU 64 153 ASN 65 154 MET 66 155 TYR 67 156 ARG 68 157 TYR 69 158 PRO 70 159 ASN 71 160 GLN 72 161 VAL 73 162 TYR 74 163 TYR 75 164 ARG 76 165 PRO 77 166 VAL 78 167 ASP 79 168 GLN 80 169 TYR 81 170 SER 82 171 ASN 83 172 GLN 84 173 ASN 85 174 ASN 86 175 PHE 87 176 VAL 88 177 HIS 89 178 ASP 90 179 CYS 91 180 VAL 92 181 ASN 93 182 ILE 94 183 THR 95 184 ILE 96 185 LYS 97 186 GLN 98 187 HIS 99 188 THR 100 189 VAL 101 190 THR 102 191 THR 103 192 THR 104 193 THR 105 194 LYS 106 195 GLY 107 196 GLU 108 197 ASN 109 198 PHE 110 199 THR 111 200 GLU 112 201 THR 113 202 ASP 114 203 VAL 115 204 LYS 116 205 MET 117 206 MET 118 207 GLU 119 208 ARG 120 209 VAL 121 210 VAL 122 211 GLU 123 212 GLN 124 213 MET 125 214 CYS 126 215 VAL 127 216 THR 128 217 GLN 129 218 TYR 130 219 GLN 131 220 LYS 132 221 GLU 133 222 SER 134 223 GLN 135 224 ALA 136 225 TYR 137 226 TYR 138 227 ASP 139 228 GLY 140 229 ARG 141 230 ARG 142 231 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB AAA39997 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mPrP90_3AV 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 _Variant _Vector_name $mPrP90_3AV 'recombinant technology' . Escherichia coli K12 BL21 'pRSET A' 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 $mPrP90_3AV 1.2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate buffer' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . www.nmr.ch stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Computer Aided Resonance Assignment' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'TCI (3-channel) cryoprobe with Z-gradients installed' 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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.03 0.01 M pH 7.0 0.05 pH pressure 1 . atm temperature 293.2 0.2 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CA)CO' '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 mPrP90_3AV _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 90 1 GLY H H 8.603 0.020 1 2 90 1 GLY C C 174.335 0.3 1 3 90 1 GLY CA C 45.007 0.3 1 4 90 1 GLY N N 111.231 0.3 1 5 91 2 GLN H H 8.321 0.020 1 6 91 2 GLN C C 177.064 0.3 1 7 91 2 GLN CA C 55.430 0.3 1 8 91 2 GLN CB C 28.975 0.3 1 9 91 2 GLN N N 120.060 0.3 1 10 92 3 GLY H H 8.532 0.020 1 11 92 3 GLY C C 174.792 0.3 1 12 92 3 GLY CA C 44.760 0.3 1 13 92 3 GLY N N 110.613 0.3 1 14 93 4 GLY H H 8.374 0.020 1 15 93 4 GLY C C 174.792 0.3 1 16 93 4 GLY CA C 44.736 0.3 1 17 93 4 GLY N N 109.092 0.3 1 18 94 5 GLY H H 8.383 0.020 1 19 94 5 GLY C C 174.513 0.3 1 20 94 5 GLY CA C 44.775 0.3 1 21 94 5 GLY N N 109.025 0.3 1 22 95 6 THR H H 8.167 0.020 1 23 95 6 THR CA C 61.634 0.3 1 24 95 6 THR CB C 69.506 0.3 1 25 95 6 THR N N 113.592 0.3 1 26 97 8 ASN C C 175.261 0.3 1 27 97 8 ASN CA C 52.709 0.3 1 28 97 8 ASN CB C 38.267 0.3 1 29 98 9 GLN H H 8.371 0.020 1 30 98 9 GLN C C 175.737 0.3 1 31 98 9 GLN CA C 55.845 0.3 1 32 98 9 GLN CB C 28.501 0.3 1 33 98 9 GLN N N 120.492 0.3 1 34 99 10 TRP H H 8.089 0.020 1 35 99 10 TRP C C 175.885 0.3 1 36 99 10 TRP CA C 56.782 0.3 1 37 99 10 TRP CB C 28.659 0.3 1 38 99 10 TRP N N 121.259 0.3 1 39 100 11 ASN H H 8.089 0.020 1 40 100 11 ASN C C 174.361 0.3 1 41 100 11 ASN CA C 52.411 0.3 1 42 100 11 ASN CB C 38.445 0.3 1 43 100 11 ASN N N 120.297 0.3 1 44 101 12 LYS H H 8.026 0.020 1 45 101 12 LYS CA C 53.745 0.3 1 46 101 12 LYS CB C 32.099 0.3 1 47 101 12 LYS N N 122.777 0.3 1 48 102 13 PRO C C 176.959 0.3 1 49 102 13 PRO CA C 62.652 0.3 1 50 102 13 PRO CB C 31.654 0.3 1 51 103 14 SER H H 8.477 0.020 1 52 103 14 SER C C 174.184 0.3 1 53 103 14 SER CA C 57.697 0.3 1 54 103 14 SER CB C 63.604 0.3 1 55 103 14 SER N N 117.196 0.3 1 56 104 15 LYS H H 8.378 0.020 1 57 104 15 LYS CA C 53.840 0.3 1 58 104 15 LYS CB C 32.327 0.3 1 59 104 15 LYS N N 124.512 0.3 1 60 105 16 PRO C C 176.861 0.3 1 61 105 16 PRO CA C 62.560 0.3 1 62 105 16 PRO CB C 31.776 0.3 1 63 106 17 LYS H H 8.575 0.020 1 64 106 17 LYS C C 176.867 0.3 1 65 106 17 LYS CA C 55.943 0.3 1 66 106 17 LYS CB C 32.510 0.3 1 67 106 17 LYS N N 122.412 0.3 1 68 107 18 THR H H 8.193 0.020 1 69 107 18 THR CA C 61.124 0.3 1 70 107 18 THR CB C 69.523 0.3 1 71 107 18 THR N N 115.588 0.3 1 72 108 19 ASN C C 174.983 0.3 1 73 108 19 ASN CA C 52.563 0.3 1 74 108 19 ASN CB C 38.401 0.3 1 75 109 20 LEU H H 8.283 0.020 1 76 109 20 LEU C C 177.242 0.3 1 77 109 20 LEU CA C 54.762 0.3 1 78 109 20 LEU CB C 41.813 0.3 1 79 109 20 LEU N N 123.328 0.3 1 80 110 21 LYS H H 8.310 0.020 1 81 110 21 LYS C C 176.191 0.3 1 82 110 21 LYS CA C 55.945 0.3 1 83 110 21 LYS CB C 32.497 0.3 1 84 110 21 LYS N N 121.977 0.3 1 85 111 22 HIS H H 8.276 0.020 1 86 111 22 HIS C C 174.996 0.3 1 87 111 22 HIS CA C 55.654 0.3 1 88 111 22 HIS CB C 30.388 0.3 1 89 111 22 HIS N N 121.143 0.3 1 90 112 23 VAL H H 8.100 0.020 1 91 112 23 VAL C C 175.784 0.3 1 92 112 23 VAL CA C 61.709 0.3 1 93 112 23 VAL CB C 32.382 0.3 1 94 112 23 VAL N N 123.190 0.3 1 95 113 24 VAL H H 8.270 0.020 1 96 113 24 VAL C C 176.598 0.3 1 97 113 24 VAL CA C 61.980 0.3 1 98 113 24 VAL CB C 32.382 0.3 1 99 113 24 VAL N N 124.755 0.3 1 100 114 25 GLY H H 8.491 0.020 1 101 114 25 GLY C C 173.867 0.3 1 102 114 25 GLY CA C 44.668 0.3 1 103 114 25 GLY N N 113.003 0.3 1 104 115 26 VAL H H 8.042 0.020 1 105 115 26 VAL C C 175.915 0.3 1 106 115 26 VAL CA C 61.588 0.3 1 107 115 26 VAL CB C 32.485 0.3 1 108 115 26 VAL N N 119.783 0.3 1 109 116 27 ALA H H 8.412 0.020 1 110 116 27 ALA C C 177.255 0.3 1 111 116 27 ALA CA C 51.884 0.3 1 112 116 27 ALA CB C 18.982 0.3 1 113 116 27 ALA N N 128.097 0.3 1 114 117 28 ALA H H 8.279 0.020 1 115 117 28 ALA C C 177.623 0.3 1 116 117 28 ALA CA C 51.827 0.3 1 117 117 28 ALA CB C 19.081 0.3 1 118 117 28 ALA N N 124.137 0.3 1 119 118 29 VAL H H 8.182 0.020 1 120 118 29 VAL C C 176.677 0.3 1 121 118 29 VAL CA C 61.973 0.3 1 122 118 29 VAL CB C 32.340 0.3 1 123 118 29 VAL N N 119.875 0.3 1 124 119 30 GLY H H 8.492 0.020 1 125 119 30 GLY C C 173.604 0.3 1 126 119 30 GLY CA C 44.704 0.3 1 127 119 30 GLY N N 112.800 0.3 1 128 120 31 ALA H H 8.153 0.020 1 129 120 31 ALA C C 177.675 0.3 1 130 120 31 ALA CA C 51.861 0.3 1 131 120 31 ALA CB C 19.149 0.3 1 132 120 31 ALA N N 123.966 0.3 1 133 121 32 VAL H H 8.161 0.020 1 134 121 32 VAL C C 176.396 0.3 1 135 121 32 VAL CA C 61.976 0.3 1 136 121 32 VAL CB C 32.337 0.3 1 137 121 32 VAL N N 119.885 0.3 1 138 122 33 VAL H H 8.315 0.020 1 139 122 33 VAL C C 176.671 0.3 1 140 122 33 VAL CA C 62.066 0.3 1 141 122 33 VAL CB C 32.084 0.3 1 142 122 33 VAL N N 124.908 0.3 1 143 123 34 GLY H H 8.615 0.020 1 144 123 34 GLY C C 174.721 0.3 1 145 123 34 GLY CA C 44.956 0.3 1 146 123 34 GLY N N 113.752 0.3 1 147 124 35 GLY H H 8.297 0.020 1 148 124 35 GLY C C 174.379 0.3 1 149 124 35 GLY CA C 44.895 0.3 1 150 124 35 GLY N N 108.665 0.3 1 151 125 36 LEU H H 8.219 0.020 1 152 125 36 LEU C C 177.954 0.3 1 153 125 36 LEU CA C 54.492 0.3 1 154 125 36 LEU CB C 42.011 0.3 1 155 125 36 LEU N N 122.023 0.3 1 156 126 37 GLY H H 8.574 0.020 1 157 126 37 GLY C C 174.799 0.3 1 158 126 37 GLY CA C 45.792 0.3 1 159 126 37 GLY N N 110.148 0.3 1 160 127 38 GLY H H 8.410 0.020 1 161 127 38 GLY C C 173.959 0.3 1 162 127 38 GLY CA C 44.599 0.3 1 163 127 38 GLY N N 109.461 0.3 1 164 128 39 TYR H H 7.886 0.020 1 165 128 39 TYR C C 175.742 0.3 1 166 128 39 TYR CA C 57.948 0.3 1 167 128 39 TYR CB C 39.604 0.3 1 168 128 39 TYR N N 118.207 0.3 1 169 129 40 MET H H 9.134 0.020 1 170 129 40 MET C C 172.967 0.3 1 171 129 40 MET CA C 53.266 0.3 1 172 129 40 MET CB C 33.899 0.3 1 173 129 40 MET N N 121.668 0.3 1 174 130 41 LEU H H 8.081 0.020 1 175 130 41 LEU C C 178.200 0.3 1 176 130 41 LEU CA C 52.797 0.3 1 177 130 41 LEU CB C 43.263 0.3 1 178 130 41 LEU N N 121.384 0.3 1 179 131 42 GLY H H 9.425 0.020 1 180 131 42 GLY C C 172.823 0.3 1 181 131 42 GLY CA C 44.499 0.3 1 182 131 42 GLY N N 115.435 0.3 1 183 132 43 SER H H 8.343 0.020 1 184 132 43 SER C C 174.970 0.3 1 185 132 43 SER CA C 58.091 0.3 1 186 132 43 SER CB C 63.641 0.3 1 187 132 43 SER N N 114.007 0.3 1 188 133 44 ALA H H 8.752 0.020 1 189 133 44 ALA C C 177.518 0.3 1 190 133 44 ALA CA C 52.487 0.3 1 191 133 44 ALA CB C 18.072 0.3 1 192 133 44 ALA N N 125.778 0.3 1 193 134 45 MET H H 8.804 0.020 1 194 134 45 MET C C 175.640 0.3 1 195 134 45 MET CA C 53.505 0.3 1 196 134 45 MET CB C 36.369 0.3 1 197 134 45 MET N N 121.600 0.3 1 198 135 46 SER H H 8.468 0.020 1 199 135 46 SER C C 174.432 0.3 1 200 135 46 SER CA C 58.198 0.3 1 201 135 46 SER CB C 62.782 0.3 1 202 135 46 SER N N 116.504 0.3 1 203 136 47 ARG H H 8.698 0.020 1 204 136 47 ARG C C 174.623 0.3 1 205 136 47 ARG CA C 54.371 0.3 1 206 136 47 ARG CB C 29.172 0.3 1 207 136 47 ARG N N 127.095 0.3 1 208 137 48 PRO C C 175.719 0.3 1 209 137 48 PRO CA C 61.917 0.3 1 210 137 48 PRO CB C 31.905 0.3 1 211 138 49 MET H H 8.725 0.020 1 212 138 49 MET C C 175.062 0.3 1 213 138 49 MET CA C 53.629 0.3 1 214 138 49 MET CB C 29.959 0.3 1 215 138 49 MET N N 122.180 0.3 1 216 139 50 ILE H H 6.584 0.020 1 217 139 50 ILE C C 173.203 0.3 1 218 139 50 ILE CA C 58.733 0.3 1 219 139 50 ILE CB C 38.395 0.3 1 220 139 50 ILE N N 124.684 0.3 1 221 140 51 HIS H H 8.128 0.020 1 222 140 51 HIS C C 175.271 0.3 1 223 140 51 HIS CA C 54.314 0.3 1 224 140 51 HIS CB C 30.406 0.3 1 225 140 51 HIS N N 123.142 0.3 1 226 141 52 PHE H H 10.371 0.020 1 227 141 52 PHE C C 177.124 0.3 1 228 141 52 PHE CA C 59.141 0.3 1 229 141 52 PHE CB C 40.389 0.3 1 230 141 52 PHE N N 125.407 0.3 1 231 142 53 GLY H H 8.942 0.020 1 232 142 53 GLY C C 173.302 0.3 1 233 142 53 GLY CA C 45.272 0.3 1 234 142 53 GLY N N 109.338 0.3 1 235 143 54 ASN H H 7.253 0.020 1 236 143 54 ASN C C 174.379 0.3 1 237 143 54 ASN CA C 52.075 0.3 1 238 143 54 ASN CB C 41.138 0.3 1 239 143 54 ASN N N 114.525 0.3 1 240 144 55 ASP H H 9.031 0.020 1 241 144 55 ASP C C 177.925 0.3 1 242 144 55 ASP CA C 57.362 0.3 1 243 144 55 ASP CB C 40.682 0.3 1 244 144 55 ASP N N 123.488 0.3 1 245 145 56 TRP H H 8.564 0.020 1 246 145 56 TRP C C 179.198 0.3 1 247 145 56 TRP CA C 61.427 0.3 1 248 145 56 TRP CB C 28.063 0.3 1 249 145 56 TRP N N 120.603 0.3 1 250 146 57 GLU H H 8.129 0.020 1 251 146 57 GLU C C 177.715 0.3 1 252 146 57 GLU CA C 59.614 0.3 1 253 146 57 GLU CB C 29.387 0.3 1 254 146 57 GLU N N 120.784 0.3 1 255 147 58 ASP H H 7.909 0.020 1 256 147 58 ASP C C 179.107 0.3 1 257 147 58 ASP CA C 58.191 0.3 1 258 147 58 ASP CB C 40.164 0.3 1 259 147 58 ASP N N 119.074 0.3 1 260 148 59 ARG H H 8.042 0.020 1 261 148 59 ARG C C 177.610 0.3 1 262 148 59 ARG CA C 59.288 0.3 1 263 148 59 ARG CB C 29.174 0.3 1 264 148 59 ARG N N 119.938 0.3 1 265 149 60 TYR H H 8.259 0.020 1 266 149 60 TYR C C 179.577 0.3 1 267 149 60 TYR CA C 61.733 0.3 1 268 149 60 TYR CB C 37.832 0.3 1 269 149 60 TYR N N 121.007 0.3 1 270 150 61 TYR H H 9.031 0.020 1 271 150 61 TYR C C 177.051 0.3 1 272 150 61 TYR CA C 62.660 0.3 1 273 150 61 TYR CB C 37.975 0.3 1 274 150 61 TYR N N 120.767 0.3 1 275 151 62 ARG H H 7.891 0.020 1 276 151 62 ARG C C 179.158 0.3 1 277 151 62 ARG CA C 59.583 0.3 1 278 151 62 ARG CB C 29.284 0.3 1 279 151 62 ARG N N 117.558 0.3 1 280 152 63 GLU H H 7.924 0.020 1 281 152 63 GLU C C 177.627 0.3 1 282 152 63 GLU CA C 57.485 0.3 1 283 152 63 GLU CB C 29.710 0.3 1 284 152 63 GLU N N 116.118 0.3 1 285 153 64 ASN H H 7.560 0.020 1 286 153 64 ASN C C 175.508 0.3 1 287 153 64 ASN CA C 54.539 0.3 1 288 153 64 ASN CB C 40.785 0.3 1 289 153 64 ASN N N 115.430 0.3 1 290 154 65 MET H H 7.893 0.020 1 291 154 65 MET C C 176.396 0.3 1 292 154 65 MET CA C 58.688 0.3 1 293 154 65 MET CB C 29.883 0.3 1 294 154 65 MET N N 118.618 0.3 1 295 155 66 TYR H H 7.597 0.020 1 296 155 66 TYR C C 175.904 0.3 1 297 155 66 TYR CA C 58.780 0.3 1 298 155 66 TYR CB C 35.528 0.3 1 299 155 66 TYR N N 116.866 0.3 1 300 156 67 ARG H H 7.518 0.020 1 301 156 67 ARG C C 176.848 0.3 1 302 156 67 ARG CA C 55.944 0.3 1 303 156 67 ARG CB C 30.318 0.3 1 304 156 67 ARG N N 119.160 0.3 1 305 157 68 TYR H H 7.455 0.020 1 306 157 68 TYR C C 172.771 0.3 1 307 157 68 TYR CA C 52.266 0.3 1 308 157 68 TYR CB C 34.372 0.3 1 309 157 68 TYR N N 121.716 0.3 1 310 158 69 PRO C C 175.075 0.3 1 311 158 69 PRO CA C 63.114 0.3 1 312 158 69 PRO CB C 31.712 0.3 1 313 159 70 ASN H H 8.649 0.020 1 314 159 70 ASN C C 172.829 0.3 1 315 159 70 ASN CA C 51.527 0.3 1 316 159 70 ASN CB C 37.936 0.3 1 317 159 70 ASN N N 116.489 0.3 1 318 160 71 GLN H H 7.295 0.020 1 319 160 71 GLN C C 174.996 0.3 1 320 160 71 GLN CA C 53.726 0.3 1 321 160 71 GLN CB C 32.749 0.3 1 322 160 71 GLN N N 114.537 0.3 1 323 161 72 VAL H H 8.473 0.020 1 324 161 72 VAL C C 174.158 0.3 1 325 161 72 VAL CA C 58.183 0.3 1 326 161 72 VAL CB C 33.579 0.3 1 327 161 72 VAL N N 112.959 0.3 1 328 162 73 TYR H H 8.480 0.020 1 329 162 73 TYR C C 174.721 0.3 1 330 162 73 TYR CA C 56.666 0.3 1 331 162 73 TYR CB C 41.735 0.3 1 332 162 73 TYR N N 121.771 0.3 1 333 163 74 TYR H H 8.514 0.020 1 334 163 74 TYR C C 173.591 0.3 1 335 163 74 TYR CA C 55.518 0.3 1 336 163 74 TYR N N 111.251 0.3 1 337 164 75 ARG H H 7.943 0.020 1 338 164 75 ARG C C 178.129 0.3 1 339 164 75 ARG CA C 53.039 0.3 1 340 164 75 ARG N N 120.875 0.3 1 341 170 81 SER CA C 58.372 0.3 1 342 170 81 SER CB C 63.800 0.3 1 343 171 82 ASN C C 173.980 0.3 1 344 171 82 ASN CA C 51.906 0.3 1 345 171 82 ASN CB C 39.627 0.3 1 346 172 83 GLN H H 8.670 0.020 1 347 172 83 GLN C C 176.880 0.3 1 348 172 83 GLN CA C 58.619 0.3 1 349 172 83 GLN N N 120.237 0.3 1 350 173 84 ASN H H 8.423 0.020 1 351 173 84 ASN C C 177.744 0.3 1 352 173 84 ASN CA C 56.059 0.3 1 353 173 84 ASN CB C 37.211 0.3 1 354 173 84 ASN N N 117.396 0.3 1 355 174 85 ASN H H 8.589 0.020 1 356 174 85 ASN C C 177.328 0.3 1 357 174 85 ASN CA C 55.680 0.3 1 358 174 85 ASN CB C 37.740 0.3 1 359 174 85 ASN N N 118.454 0.3 1 360 175 86 PHE C C 177.486 0.3 1 361 175 86 PHE CA C 60.307 0.3 1 362 176 87 VAL H H 8.898 0.020 1 363 176 87 VAL C C 176.723 0.3 1 364 176 87 VAL CA C 67.269 0.3 1 365 176 87 VAL CB C 31.596 0.3 1 366 176 87 VAL N N 120.636 0.3 1 367 177 88 HIS H H 8.377 0.020 1 368 177 88 HIS C C 177.600 0.3 1 369 177 88 HIS CA C 59.454 0.3 1 370 177 88 HIS CB C 29.223 0.3 1 371 177 88 HIS N N 117.833 0.3 1 372 178 89 ASP H H 7.438 0.020 1 373 178 89 ASP C C 175.899 0.3 1 374 178 89 ASP CA C 56.723 0.3 1 375 178 89 ASP CB C 41.050 0.3 1 376 178 89 ASP N N 118.351 0.3 1 377 179 90 CYS H H 8.159 0.020 1 378 179 90 CYS C C 177.544 0.3 1 379 179 90 CYS CA C 58.278 0.3 1 380 179 90 CYS CB C 40.654 0.3 1 381 179 90 CYS N N 119.189 0.3 1 382 180 91 VAL H H 9.294 0.020 1 383 180 91 VAL C C 177.234 0.3 1 384 180 91 VAL CA C 65.714 0.3 1 385 180 91 VAL CB C 31.432 0.3 1 386 180 91 VAL N N 125.151 0.3 1 387 181 92 ASN H H 7.598 0.020 1 388 181 92 ASN C C 178.556 0.3 1 389 181 92 ASN CA C 56.313 0.3 1 390 181 92 ASN CB C 38.669 0.3 1 391 181 92 ASN N N 116.544 0.3 1 392 182 93 ILE H H 8.807 0.020 1 393 182 93 ILE C C 177.925 0.3 1 394 182 93 ILE CA C 61.713 0.3 1 395 182 93 ILE CB C 36.043 0.3 1 396 182 93 ILE N N 119.174 0.3 1 397 183 94 THR H H 8.166 0.020 1 398 183 94 THR C C 177.692 0.3 1 399 183 94 THR CA C 68.179 0.3 1 400 183 94 THR CB C 67.800 0.3 1 401 183 94 THR N N 118.242 0.3 1 402 184 95 ILE H H 8.480 0.020 1 403 184 95 ILE C C 178.831 0.3 1 404 184 95 ILE CA C 66.141 0.3 1 405 184 95 ILE CB C 36.541 0.3 1 406 184 95 ILE N N 121.287 0.3 1 407 185 96 LYS H H 8.151 0.020 1 408 185 96 LYS C C 179.080 0.3 1 409 185 96 LYS CA C 59.918 0.3 1 410 185 96 LYS CB C 31.748 0.3 1 411 185 96 LYS N N 123.707 0.3 1 412 186 97 GLN H H 8.553 0.020 1 413 186 97 GLN C C 178.647 0.3 1 414 186 97 GLN CA C 57.657 0.3 1 415 186 97 GLN CB C 27.430 0.3 1 416 186 97 GLN N N 117.404 0.3 1 417 187 98 HIS H H 8.521 0.020 1 418 187 98 HIS C C 178.765 0.3 1 419 187 98 HIS CA C 59.422 0.3 1 420 187 98 HIS CB C 31.670 0.3 1 421 187 98 HIS N N 120.407 0.3 1 422 188 99 THR H H 8.533 0.020 1 423 188 99 THR C C 176.493 0.3 1 424 188 99 THR CA C 66.385 0.3 1 425 188 99 THR CB C 68.447 0.3 1 426 188 99 THR N N 115.449 0.3 1 427 189 100 VAL H H 8.099 0.020 1 428 189 100 VAL C C 178.581 0.3 1 429 189 100 VAL CA C 65.958 0.3 1 430 189 100 VAL CB C 31.272 0.3 1 431 189 100 VAL N N 123.452 0.3 1 432 190 101 THR H H 8.218 0.020 1 433 190 101 THR C C 176.776 0.3 1 434 190 101 THR CA C 65.088 0.3 1 435 190 101 THR CB C 68.838 0.3 1 436 190 101 THR N N 115.550 0.3 1 437 191 102 THR H H 8.053 0.020 1 438 191 102 THR C C 177.155 0.3 1 439 191 102 THR CA C 64.957 0.3 1 440 191 102 THR CB C 68.706 0.3 1 441 191 102 THR N N 114.877 0.3 1 442 192 103 THR H H 8.285 0.020 1 443 192 103 THR C C 178.058 0.3 1 444 192 103 THR CA C 65.039 0.3 1 445 192 103 THR CB C 68.830 0.3 1 446 192 103 THR N N 118.598 0.3 1 447 193 104 THR H H 7.828 0.020 1 448 193 104 THR C C 175.180 0.3 1 449 193 104 THR CA C 64.415 0.3 1 450 193 104 THR CB C 68.706 0.3 1 451 193 104 THR N N 116.689 0.3 1 452 194 105 LYS H H 7.465 0.020 1 453 194 105 LYS C C 176.763 0.3 1 454 194 105 LYS CA C 55.785 0.3 1 455 194 105 LYS CB C 32.013 0.3 1 456 194 105 LYS N N 119.847 0.3 1 457 195 106 GLY H H 7.925 0.020 1 458 195 106 GLY C C 174.235 0.3 1 459 195 106 GLY CA C 45.072 0.3 1 460 195 106 GLY N N 108.083 0.3 1 461 196 107 GLU H H 7.449 0.020 1 462 196 107 GLU C C 174.904 0.3 1 463 196 107 GLU CA C 55.151 0.3 1 464 196 107 GLU CB C 30.802 0.3 1 465 196 107 GLU N N 120.448 0.3 1 466 197 108 ASN H H 8.560 0.020 1 467 197 108 ASN C C 173.591 0.3 1 468 197 108 ASN CA C 52.314 0.3 1 469 197 108 ASN CB C 40.872 0.3 1 470 197 108 ASN N N 119.679 0.3 1 471 198 109 PHE H H 8.787 0.020 1 472 198 109 PHE C C 176.684 0.3 1 473 198 109 PHE CA C 56.068 0.3 1 474 198 109 PHE CB C 39.745 0.3 1 475 198 109 PHE N N 122.002 0.3 1 476 199 110 THR H H 9.608 0.020 1 477 199 110 THR C C 175.456 0.3 1 478 199 110 THR CA C 59.965 0.3 1 479 199 110 THR CB C 71.765 0.3 1 480 199 110 THR N N 116.223 0.3 1 481 200 111 GLU H H 9.202 0.020 1 482 200 111 GLU C C 179.289 0.3 1 483 200 111 GLU CA C 59.635 0.3 1 484 200 111 GLU CB C 28.772 0.3 1 485 200 111 GLU N N 120.173 0.3 1 486 201 112 THR H H 7.968 0.020 1 487 201 112 THR C C 175.705 0.3 1 488 201 112 THR CA C 66.434 0.3 1 489 201 112 THR CB C 68.640 0.3 1 490 201 112 THR N N 116.879 0.3 1 491 202 113 ASP H H 7.530 0.020 1 492 202 113 ASP C C 177.613 0.3 1 493 202 113 ASP CA C 57.607 0.3 1 494 202 113 ASP CB C 41.372 0.3 1 495 202 113 ASP N N 120.136 0.3 1 496 203 114 VAL H H 8.264 0.020 1 497 203 114 VAL C C 177.430 0.3 1 498 203 114 VAL CA C 67.378 0.3 1 499 203 114 VAL CB C 30.978 0.3 1 500 203 114 VAL N N 119.863 0.3 1 501 204 115 LYS H H 7.695 0.020 1 502 204 115 LYS C C 180.061 0.3 1 503 204 115 LYS CA C 58.786 0.3 1 504 204 115 LYS CB C 31.409 0.3 1 505 204 115 LYS N N 119.282 0.3 1 506 205 116 MET H H 8.178 0.020 1 507 205 116 MET C C 178.229 0.3 1 508 205 116 MET CA C 59.327 0.3 1 509 205 116 MET CB C 32.325 0.3 1 510 205 116 MET N N 118.656 0.3 1 511 206 117 MET H H 8.704 0.020 1 512 206 117 MET C C 177.810 0.3 1 513 206 117 MET CA C 59.593 0.3 1 514 206 117 MET CB C 33.473 0.3 1 515 206 117 MET N N 118.434 0.3 1 516 207 118 GLU H H 8.582 0.020 1 517 207 118 GLU C C 178.733 0.3 1 518 207 118 GLU CA C 60.320 0.3 1 519 207 118 GLU CB C 28.772 0.3 1 520 207 118 GLU N N 119.104 0.3 1 521 208 119 ARG H H 7.281 0.020 1 522 208 119 ARG C C 179.367 0.3 1 523 208 119 ARG CA C 58.069 0.3 1 524 208 119 ARG CB C 29.585 0.3 1 525 208 119 ARG N N 116.986 0.3 1 526 209 120 VAL H H 8.269 0.020 1 527 209 120 VAL C C 177.051 0.3 1 528 209 120 VAL CA C 65.289 0.3 1 529 209 120 VAL CB C 31.988 0.3 1 530 209 120 VAL N N 119.313 0.3 1 531 210 121 VAL H H 9.170 0.020 1 532 210 121 VAL C C 177.613 0.3 1 533 210 121 VAL CA C 65.984 0.3 1 534 210 121 VAL CB C 30.436 0.3 1 535 210 121 VAL N N 121.560 0.3 1 536 211 122 GLU H H 8.009 0.020 1 537 211 122 GLU C C 177.535 0.3 1 538 211 122 GLU CA C 60.780 0.3 1 539 211 122 GLU CB C 28.527 0.3 1 540 211 122 GLU N N 120.961 0.3 1 541 212 123 GLN H H 7.081 0.020 1 542 212 123 GLN C C 179.223 0.3 1 543 212 123 GLN CA C 58.785 0.3 1 544 212 123 GLN CB C 27.372 0.3 1 545 212 123 GLN N N 115.448 0.3 1 546 213 124 MET H H 8.131 0.020 1 547 213 124 MET C C 178.569 0.3 1 548 213 124 MET CA C 59.483 0.3 1 549 213 124 MET CB C 33.966 0.3 1 550 213 124 MET N N 119.678 0.3 1 551 214 125 CYS H H 9.233 0.020 1 552 214 125 CYS C C 176.946 0.3 1 553 214 125 CYS CA C 59.782 0.3 1 554 214 125 CYS CB C 41.472 0.3 1 555 214 125 CYS N N 119.705 0.3 1 556 215 126 VAL H H 8.511 0.020 1 557 215 126 VAL C C 178.085 0.3 1 558 215 126 VAL CA C 67.251 0.3 1 559 215 126 VAL CB C 31.118 0.3 1 560 215 126 VAL N N 123.917 0.3 1 561 216 127 THR H H 8.125 0.020 1 562 216 127 THR C C 176.763 0.3 1 563 216 127 THR CA C 66.655 0.3 1 564 216 127 THR CB C 68.038 0.3 1 565 216 127 THR N N 118.377 0.3 1 566 217 128 GLN H H 8.728 0.020 1 567 217 128 GLN C C 177.430 0.3 1 568 217 128 GLN CA C 58.218 0.3 1 569 217 128 GLN CB C 27.894 0.3 1 570 217 128 GLN N N 122.851 0.3 1 571 218 129 TYR H H 8.622 0.020 1 572 218 129 TYR C C 178.200 0.3 1 573 218 129 TYR CA C 61.652 0.3 1 574 218 129 TYR CB C 41.285 0.3 1 575 218 129 TYR N N 120.434 0.3 1 576 219 130 GLN H H 8.255 0.020 1 577 219 130 GLN C C 178.581 0.3 1 578 219 130 GLN CA C 58.768 0.3 1 579 219 130 GLN CB C 26.946 0.3 1 580 219 130 GLN N N 119.941 0.3 1 581 220 131 LYS H H 7.866 0.020 1 582 220 131 LYS C C 179.812 0.3 1 583 220 131 LYS CA C 58.857 0.3 1 584 220 131 LYS CB C 32.079 0.3 1 585 220 131 LYS N N 119.574 0.3 1 586 221 132 GLU H H 8.434 0.020 1 587 221 132 GLU C C 179.277 0.3 1 588 221 132 GLU CA C 57.464 0.3 1 589 221 132 GLU CB C 29.644 0.3 1 590 221 132 GLU N N 118.576 0.3 1 591 222 133 SER H H 8.426 0.020 1 592 222 133 SER C C 175.742 0.3 1 593 222 133 SER CA C 60.728 0.3 1 594 222 133 SER CB C 62.243 0.3 1 595 222 133 SER N N 115.424 0.3 1 596 223 134 GLN H H 7.606 0.020 1 597 223 134 GLN C C 177.221 0.3 1 598 223 134 GLN CA C 57.717 0.3 1 599 223 134 GLN CB C 27.896 0.3 1 600 223 134 GLN N N 120.945 0.3 1 601 224 135 ALA H H 7.606 0.020 1 602 224 135 ALA C C 179.014 0.3 1 603 224 135 ALA CA C 53.660 0.3 1 604 224 135 ALA CB C 18.051 0.3 1 605 224 135 ALA N N 120.858 0.3 1 606 225 136 TYR H H 7.943 0.020 1 607 225 136 TYR C C 177.217 0.3 1 608 225 136 TYR CA C 59.504 0.3 1 609 225 136 TYR CB C 38.255 0.3 1 610 225 136 TYR N N 119.350 0.3 1 611 226 137 TYR H H 8.053 0.020 1 612 226 137 TYR C C 176.953 0.3 1 613 226 137 TYR CA C 59.353 0.3 1 614 226 137 TYR CB C 37.822 0.3 1 615 226 137 TYR N N 119.895 0.3 1 616 227 138 ASP H H 8.253 0.020 1 617 227 138 ASP C C 177.312 0.3 1 618 227 138 ASP CA C 54.870 0.3 1 619 227 138 ASP CB C 40.407 0.3 1 620 227 138 ASP N N 121.189 0.3 1 621 228 139 GLY H H 7.860 0.020 1 622 228 139 GLY C C 174.433 0.3 1 623 228 139 GLY CA C 45.177 0.3 1 624 228 139 GLY N N 108.169 0.3 1 625 229 140 ARG H H 7.838 0.020 1 626 229 140 ARG C C 176.226 0.3 1 627 229 140 ARG CA C 55.728 0.3 1 628 229 140 ARG CB C 30.145 0.3 1 629 229 140 ARG N N 120.258 0.3 1 630 230 141 ARG H H 8.253 0.020 1 631 230 141 ARG C C 175.532 0.3 1 632 230 141 ARG CA C 55.472 0.3 1 633 230 141 ARG CB C 30.493 0.3 1 634 230 141 ARG N N 122.762 0.3 1 635 231 142 SER H H 8.010 0.020 1 636 231 142 SER C C 178.615 0.3 1 637 231 142 SER CA C 59.523 0.3 1 638 231 142 SER CB C 64.530 0.3 1 639 231 142 SER N N 122.992 0.3 1 stop_ save_