data_16071 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mouse prion protein fragment 90-231 at pH 7.0 ; _BMRB_accession_number 16071 _BMRB_flat_file_name bmr16071.str _Entry_type original _Submission_date 2008-12-19 _Accession_date 2008-12-19 _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" 389 "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 16075 'mPrP90 (P102L)' 16076 'mPrP90 (M129V)' 16077 'mPrP90 (P105L)' 16078 'mPrP90 (A117V)' 16079 'mPrP90 (3AV)' 16080 'mPrP90 (2II)' stop_ _Original_release_date 2008-12-19 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mPrP90 $mPrP90 stop_ _System_molecular_weight 164114.1 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function unknown stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mPrP90 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mPrP90 _Molecular_mass 164114.1 _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 144 _Mol_residue_sequence ; GSGQGGGTHNQWNKPSKPKT NLKHVAGAAAAGAVVGGLGG YMLGSAMSRPMIHFGNDWED RYYRENMYRYPNQVYYRPVD QYSNQNNFVHDCVNITIKQH TVTTTTKGENFTETDVKMME RVVEQMCVTQYQKESQAYYD GRRS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 88 GLY 2 89 SER 3 90 GLY 4 91 GLN 5 92 GLY 6 93 GLY 7 94 GLY 8 95 THR 9 96 HIS 10 97 ASN 11 98 GLN 12 99 TRP 13 100 ASN 14 101 LYS 15 102 PRO 16 103 SER 17 104 LYS 18 105 PRO 19 106 LYS 20 107 THR 21 108 ASN 22 109 LEU 23 110 LYS 24 111 HIS 25 112 VAL 26 113 ALA 27 114 GLY 28 115 ALA 29 116 ALA 30 117 ALA 31 118 ALA 32 119 GLY 33 120 ALA 34 121 VAL 35 122 VAL 36 123 GLY 37 124 GLY 38 125 LEU 39 126 GLY 40 127 GLY 41 128 TYR 42 129 MET 43 130 LEU 44 131 GLY 45 132 SER 46 133 ALA 47 134 MET 48 135 SER 49 136 ARG 50 137 PRO 51 138 MET 52 139 ILE 53 140 HIS 54 141 PHE 55 142 GLY 56 143 ASN 57 144 ASP 58 145 TRP 59 146 GLU 60 147 ASP 61 148 ARG 62 149 TYR 63 150 TYR 64 151 ARG 65 152 GLU 66 153 ASN 67 154 MET 68 155 TYR 69 156 ARG 70 157 TYR 71 158 PRO 72 159 ASN 73 160 GLN 74 161 VAL 75 162 TYR 76 163 TYR 77 164 ARG 78 165 PRO 79 166 VAL 80 167 ASP 81 168 GLN 82 169 TYR 83 170 SER 84 171 ASN 85 172 GLN 86 173 ASN 87 174 ASN 88 175 PHE 89 176 VAL 90 177 HIS 91 178 ASP 92 179 CYS 93 180 VAL 94 181 ASN 95 182 ILE 96 183 THR 97 184 ILE 98 185 LYS 99 186 GLN 100 187 HIS 101 188 THR 102 189 VAL 103 190 THR 104 191 THR 105 192 THR 106 193 THR 107 194 LYS 108 195 GLY 109 196 GLU 110 197 ASN 111 198 PHE 112 199 THR 113 200 GLU 114 201 THR 115 202 ASP 116 203 VAL 117 204 LYS 118 205 MET 119 206 MET 120 207 GLU 121 208 ARG 122 209 VAL 123 210 VAL 124 211 GLU 125 212 GLN 126 213 MET 127 214 CYS 128 215 VAL 129 216 THR 130 217 GLN 131 218 TYR 132 219 GLN 133 220 LYS 134 221 GLU 135 222 SER 136 223 GLN 137 224 ALA 138 225 TYR 139 226 TYR 140 227 ASP 141 228 GLY 142 229 ARG 143 230 ARG 144 231 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 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 '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 1.2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Sodium Phosphate buffer at pH 7.0' 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CA)CO' 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 _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 89 2 SER C C 174.733 0.3 1 2 90 3 GLY H H 8.321 0.020 1 3 90 3 GLY C C 174.302 0.3 1 4 90 3 GLY CA C 44.893 0.3 1 5 90 3 GLY N N 109.350 0.3 1 6 91 4 GLN H H 8.362 0.020 1 7 91 4 GLN C C 176.761 0.3 1 8 91 4 GLN CA C 55.628 0.3 1 9 91 4 GLN CB C 29.026 0.3 1 10 91 4 GLN N N 120.242 0.3 1 11 92 5 GLY H H 8.596 0.020 1 12 92 5 GLY C C 174.797 0.3 1 13 92 5 GLY CA C 44.926 0.3 1 14 92 5 GLY N N 110.918 0.3 1 15 93 6 GLY H H 8.381 0.020 1 16 93 6 GLY C C 174.776 0.3 1 17 93 6 GLY CA C 44.795 0.3 1 18 93 6 GLY N N 109.132 0.3 1 19 94 7 GLY H H 8.407 0.020 1 20 94 7 GLY C C 174.534 0.3 1 21 94 7 GLY CA C 44.732 0.3 1 22 94 7 GLY N N 109.076 0.3 1 23 95 8 THR H H 8.168 0.020 1 24 95 8 THR C C 174.831 0.3 1 25 95 8 THR CA C 61.568 0.3 1 26 95 8 THR CB C 69.153 0.3 1 27 95 8 THR N N 113.670 0.3 1 28 97 10 ASN C C 175.226 0.3 1 29 97 10 ASN CA C 52.740 0.3 1 30 97 10 ASN CB C 38.305 0.3 1 31 98 11 GLN H H 8.367 0.020 1 32 98 11 GLN C C 175.763 0.3 1 33 98 11 GLN CA C 55.786 0.3 1 34 98 11 GLN CB C 28.702 0.3 1 35 98 11 GLN N N 120.447 0.3 1 36 99 12 TRP H H 8.084 0.020 1 37 99 12 TRP C C 175.902 0.3 1 38 99 12 TRP CA C 56.729 0.3 1 39 99 12 TRP CB C 28.790 0.3 1 40 99 12 TRP N N 121.244 0.3 1 41 100 13 ASN H H 8.081 0.020 1 42 100 13 ASN C C 174.343 0.3 1 43 100 13 ASN CA C 52.388 0.3 1 44 100 13 ASN CB C 38.371 0.3 1 45 100 13 ASN N N 120.188 0.3 1 46 101 14 LYS H H 8.023 0.020 1 47 101 14 LYS C C 178.724 0.3 1 48 101 14 LYS CA C 53.718 0.3 1 49 101 14 LYS CB C 32.170 0.3 1 50 101 14 LYS N N 122.799 0.3 1 51 102 15 PRO C C 176.966 0.3 1 52 102 15 PRO CA C 62.615 0.3 1 53 102 15 PRO CB C 31.867 0.3 1 54 103 16 SER H H 8.482 0.020 1 55 103 16 SER C C 174.163 0.3 1 56 103 16 SER CA C 57.697 0.3 1 57 103 16 SER CB C 63.483 0.3 1 58 103 16 SER N N 117.221 0.3 1 59 104 17 LYS H H 8.378 0.020 1 60 104 17 LYS C C 174.391 0.3 1 61 104 17 LYS CA C 53.764 0.3 1 62 104 17 LYS CB C 32.316 0.3 1 63 104 17 LYS N N 124.531 0.3 1 64 105 18 PRO C C 176.864 0.3 1 65 105 18 PRO CA C 62.598 0.3 1 66 105 18 PRO CB C 31.724 0.3 1 67 106 19 LYS H H 8.583 0.020 1 68 106 19 LYS C C 176.864 0.3 1 69 106 19 LYS CA C 55.899 0.3 1 70 106 19 LYS CB C 32.448 0.3 1 71 106 19 LYS N N 122.438 0.3 1 72 107 20 THR H H 8.198 0.020 1 73 107 20 THR C C 173.904 0.3 1 74 107 20 THR CA C 61.176 0.3 1 75 107 20 THR CB C 69.280 0.3 1 76 107 20 THR N N 115.678 0.3 1 77 108 21 ASN C C 175.013 0.3 1 78 108 21 ASN CA C 52.248 0.3 1 79 108 21 ASN CB C 38.392 0.3 1 80 109 22 LEU H H 8.290 0.020 1 81 109 22 LEU C C 177.245 0.3 1 82 109 22 LEU CA C 54.806 0.3 1 83 109 22 LEU CB C 41.885 0.3 1 84 109 22 LEU N N 123.328 0.3 1 85 110 23 LYS H H 8.312 0.020 1 86 110 23 LYS C C 176.228 0.3 1 87 110 23 LYS CA C 55.905 0.3 1 88 110 23 LYS CB C 32.546 0.3 1 89 110 23 LYS N N 122.041 0.3 1 90 111 24 HIS H H 8.276 0.020 1 91 111 24 HIS C C 175.380 0.3 1 92 111 24 HIS CA C 55.751 0.3 1 93 111 24 HIS CB C 30.754 0.3 1 94 111 24 HIS N N 121.561 0.3 1 95 112 25 VAL H H 8.032 0.020 1 96 112 25 VAL C C 175.558 0.3 1 97 112 25 VAL CA C 61.545 0.3 1 98 112 25 VAL CB C 32.433 0.3 1 99 112 25 VAL N N 123.056 0.3 1 100 113 26 ALA H H 8.459 0.020 1 101 113 26 ALA C C 178.234 0.3 1 102 113 26 ALA CA C 52.238 0.3 1 103 113 26 ALA CB C 18.872 0.3 1 104 113 26 ALA N N 128.384 0.3 1 105 114 27 GLY H H 8.419 0.020 1 106 114 27 GLY C C 173.998 0.3 1 107 114 27 GLY CA C 44.739 0.3 1 108 114 27 GLY N N 108.976 0.3 1 109 115 28 ALA H H 8.169 0.020 1 110 115 28 ALA C C 177.726 0.3 1 111 115 28 ALA CA C 52.116 0.3 1 112 115 28 ALA CB C 19.119 0.3 1 113 115 28 ALA N N 124.115 0.3 1 114 116 29 ALA H H 8.327 0.020 1 115 116 29 ALA C C 177.664 0.3 1 116 116 29 ALA CA C 52.030 0.3 1 117 116 29 ALA CB C 18.870 0.3 1 118 116 29 ALA N N 123.442 0.3 1 119 117 30 ALA H H 8.237 0.020 1 120 117 30 ALA C C 177.613 0.3 1 121 117 30 ALA CA C 52.069 0.3 1 122 117 30 ALA CB C 18.870 0.3 1 123 117 30 ALA N N 123.582 0.3 1 124 118 31 ALA H H 8.261 0.020 1 125 118 31 ALA C C 178.272 0.3 1 126 118 31 ALA CA C 52.266 0.3 1 127 118 31 ALA CB C 18.887 0.3 1 128 118 31 ALA N N 123.565 0.3 1 129 119 32 GLY H H 8.322 0.020 1 130 119 32 GLY C C 173.706 0.3 1 131 119 32 GLY CA C 44.742 0.3 1 132 119 32 GLY N N 108.224 0.3 1 133 120 33 ALA H H 8.101 0.020 1 134 120 33 ALA C C 177.613 0.3 1 135 120 33 ALA CA C 51.893 0.3 1 136 120 33 ALA CB C 19.152 0.3 1 137 120 33 ALA N N 123.832 0.3 1 138 121 34 VAL H H 8.166 0.020 1 139 121 34 VAL C C 176.395 0.3 1 140 121 34 VAL CA C 61.707 0.3 1 141 121 34 VAL CB C 32.414 0.3 1 142 121 34 VAL N N 119.892 0.3 1 143 122 35 VAL H H 8.320 0.020 1 144 122 35 VAL C C 176.675 0.3 1 145 122 35 VAL CA C 62.057 0.3 1 146 122 35 VAL CB C 32.174 0.3 1 147 122 35 VAL N N 125.041 0.3 1 148 123 36 GLY H H 8.611 0.020 1 149 123 36 GLY C C 174.708 0.3 1 150 123 36 GLY CA C 44.933 0.3 1 151 123 36 GLY N N 113.686 0.3 1 152 124 37 GLY H H 8.310 0.020 1 153 124 37 GLY C C 174.382 0.3 1 154 124 37 GLY CA C 44.910 0.3 1 155 124 37 GLY N N 108.739 0.3 1 156 125 38 LEU H H 8.244 0.020 1 157 125 38 LEU C C 177.983 0.3 1 158 125 38 LEU CA C 54.418 0.3 1 159 125 38 LEU CB C 42.013 0.3 1 160 125 38 LEU N N 122.033 0.3 1 161 126 39 GLY H H 8.586 0.020 1 162 126 39 GLY C C 174.848 0.3 1 163 126 39 GLY CA C 45.888 0.3 1 164 126 39 GLY N N 110.233 0.3 1 165 127 40 GLY H H 8.414 0.020 1 166 127 40 GLY C C 173.960 0.3 1 167 127 40 GLY CA C 44.742 0.3 1 168 127 40 GLY N N 109.553 0.3 1 169 128 41 TYR H H 7.871 0.020 1 170 128 41 TYR C C 175.736 0.3 1 171 128 41 TYR CA C 57.919 0.3 1 172 128 41 TYR CB C 39.777 0.3 1 173 128 41 TYR N N 118.254 0.3 1 174 129 42 MET H H 9.138 0.020 1 175 129 42 MET C C 172.943 0.3 1 176 129 42 MET CA C 53.209 0.3 1 177 129 42 MET CB C 33.962 0.3 1 178 129 42 MET N N 121.730 0.3 1 179 130 43 LEU H H 8.066 0.020 1 180 130 43 LEU C C 178.225 0.3 1 181 130 43 LEU CA C 52.795 0.3 1 182 130 43 LEU CB C 43.407 0.3 1 183 130 43 LEU N N 121.434 0.3 1 184 131 44 GLY H H 9.439 0.020 1 185 131 44 GLY C C 172.828 0.3 1 186 131 44 GLY CA C 44.487 0.3 1 187 131 44 GLY N N 115.484 0.3 1 188 132 45 SER H H 8.347 0.020 1 189 132 45 SER C C 174.968 0.3 1 190 132 45 SER CA C 58.142 0.3 1 191 132 45 SER CB C 63.456 0.3 1 192 132 45 SER N N 114.006 0.3 1 193 133 46 ALA H H 8.756 0.020 1 194 133 46 ALA C C 177.539 0.3 1 195 133 46 ALA CA C 52.510 0.3 1 196 133 46 ALA CB C 18.028 0.3 1 197 133 46 ALA N N 125.806 0.3 1 198 134 47 MET H H 8.805 0.020 1 199 134 47 MET C C 175.646 0.3 1 200 134 47 MET CA C 53.463 0.3 1 201 134 47 MET CB C 36.369 0.3 1 202 134 47 MET N N 121.601 0.3 1 203 135 48 SER H H 8.470 0.020 1 204 135 48 SER C C 174.431 0.3 1 205 135 48 SER CA C 58.174 0.3 1 206 135 48 SER CB C 62.692 0.3 1 207 135 48 SER N N 116.486 0.3 1 208 136 49 ARG H H 8.704 0.020 1 209 136 49 ARG C C 174.653 0.3 1 210 136 49 ARG CA C 54.354 0.3 1 211 136 49 ARG CB C 29.260 0.3 1 212 136 49 ARG N N 127.082 0.3 1 213 137 50 PRO C C 175.696 0.3 1 214 137 50 PRO CA C 61.903 0.3 1 215 137 50 PRO CB C 32.139 0.3 1 216 138 51 MET H H 8.719 0.020 1 217 138 51 MET C C 175.034 0.3 1 218 138 51 MET CA C 53.686 0.3 1 219 138 51 MET CB C 30.031 0.3 1 220 138 51 MET N N 122.170 0.3 1 221 139 52 ILE H H 6.584 0.020 1 222 139 52 ILE C C 173.116 0.3 1 223 139 52 ILE CA C 58.683 0.3 1 224 139 52 ILE CB C 38.503 0.3 1 225 139 52 ILE N N 124.643 0.3 1 226 140 53 HIS H H 8.108 0.020 1 227 140 53 HIS C C 175.423 0.3 1 228 140 53 HIS CA C 54.418 0.3 1 229 140 53 HIS CB C 30.462 0.3 1 230 140 53 HIS N N 123.378 0.3 1 231 141 54 PHE H H 10.382 0.020 1 232 141 54 PHE C C 177.167 0.3 1 233 141 54 PHE CA C 59.145 0.3 1 234 141 54 PHE CB C 40.454 0.3 1 235 141 54 PHE N N 125.431 0.3 1 236 142 55 GLY H H 8.933 0.020 1 237 142 55 GLY C C 173.298 0.3 1 238 142 55 GLY CA C 45.251 0.3 1 239 142 55 GLY N N 109.360 0.3 1 240 143 56 ASN H H 7.254 0.020 1 241 143 56 ASN C C 174.323 0.3 1 242 143 56 ASN CA C 52.063 0.3 1 243 143 56 ASN CB C 41.250 0.3 1 244 143 56 ASN N N 114.524 0.3 1 245 144 57 ASP H H 9.030 0.020 1 246 144 57 ASP C C 177.895 0.3 1 247 144 57 ASP CA C 57.442 0.3 1 248 144 57 ASP CB C 40.640 0.3 1 249 144 57 ASP N N 123.558 0.3 1 250 145 58 TRP H H 8.561 0.020 1 251 145 58 TRP C C 179.171 0.3 1 252 145 58 TRP CA C 61.452 0.3 1 253 145 58 TRP CB C 28.202 0.3 1 254 145 58 TRP N N 120.539 0.3 1 255 146 59 GLU H H 8.132 0.020 1 256 146 59 GLU C C 177.714 0.3 1 257 146 59 GLU CA C 59.563 0.3 1 258 146 59 GLU CB C 29.307 0.3 1 259 146 59 GLU N N 120.760 0.3 1 260 147 60 ASP H H 7.921 0.020 1 261 147 60 ASP C C 179.079 0.3 1 262 147 60 ASP CA C 58.142 0.3 1 263 147 60 ASP CB C 40.349 0.3 1 264 147 60 ASP N N 119.045 0.3 1 265 148 61 ARG H H 8.031 0.020 1 266 148 61 ARG C C 177.615 0.3 1 267 148 61 ARG CA C 59.320 0.3 1 268 148 61 ARG CB C 29.403 0.3 1 269 148 61 ARG N N 119.929 0.3 1 270 149 62 TYR H H 8.262 0.020 1 271 149 62 TYR C C 179.585 0.3 1 272 149 62 TYR CA C 61.739 0.3 1 273 149 62 TYR CB C 37.850 0.3 1 274 149 62 TYR N N 121.052 0.3 1 275 150 63 TYR H H 9.034 0.020 1 276 150 63 TYR C C 177.055 0.3 1 277 150 63 TYR CA C 62.630 0.3 1 278 150 63 TYR CB C 38.013 0.3 1 279 150 63 TYR N N 120.771 0.3 1 280 151 64 ARG H H 7.888 0.020 1 281 151 64 ARG C C 179.123 0.3 1 282 151 64 ARG CA C 59.587 0.3 1 283 151 64 ARG CB C 29.365 0.3 1 284 151 64 ARG N N 117.514 0.3 1 285 152 65 GLU H H 7.925 0.020 1 286 152 65 GLU C C 177.613 0.3 1 287 152 65 GLU CA C 57.410 0.3 1 288 152 65 GLU CB C 29.888 0.3 1 289 152 65 GLU N N 116.104 0.3 1 290 153 66 ASN H H 7.562 0.020 1 291 153 66 ASN C C 175.482 0.3 1 292 153 66 ASN CA C 54.467 0.3 1 293 153 66 ASN CB C 40.812 0.3 1 294 153 66 ASN N N 115.400 0.3 1 295 154 67 MET H H 7.895 0.020 1 296 154 67 MET C C 176.382 0.3 1 297 154 67 MET CA C 58.747 0.3 1 298 154 67 MET N N 118.641 0.3 1 299 155 68 TYR H H 7.597 0.020 1 300 155 68 TYR C C 175.926 0.3 1 301 155 68 TYR CA C 58.805 0.3 1 302 155 68 TYR CB C 35.559 0.3 1 303 155 68 TYR N N 116.831 0.3 1 304 156 69 ARG H H 7.519 0.020 1 305 156 69 ARG C C 176.776 0.3 1 306 156 69 ARG CA C 55.882 0.3 1 307 156 69 ARG CB C 30.368 0.3 1 308 156 69 ARG N N 119.184 0.3 1 309 157 70 TYR H H 7.460 0.020 1 310 157 70 TYR C C 172.801 0.3 1 311 157 70 TYR CA C 52.254 0.3 1 312 157 70 TYR CB C 34.306 0.3 1 313 157 70 TYR N N 121.708 0.3 1 314 158 71 PRO C C 175.089 0.3 1 315 158 71 PRO CA C 63.108 0.3 1 316 158 71 PRO CB C 31.842 0.3 1 317 159 72 ASN H H 8.645 0.020 1 318 159 72 ASN C C 172.843 0.3 1 319 159 72 ASN CA C 51.556 0.3 1 320 159 72 ASN CB C 38.056 0.3 1 321 159 72 ASN N N 116.465 0.3 1 322 160 73 GLN H H 7.296 0.020 1 323 160 73 GLN C C 174.987 0.3 1 324 160 73 GLN CA C 53.686 0.3 1 325 160 73 GLN CB C 32.967 0.3 1 326 160 73 GLN N N 114.512 0.3 1 327 161 74 VAL H H 8.476 0.020 1 328 161 74 VAL C C 174.112 0.3 1 329 161 74 VAL CA C 58.179 0.3 1 330 161 74 VAL CB C 33.235 0.3 1 331 161 74 VAL N N 112.994 0.3 1 332 162 75 TYR H H 8.483 0.020 1 333 162 75 TYR C C 174.708 0.3 1 334 162 75 TYR CA C 56.630 0.3 1 335 162 75 TYR CB C 41.752 0.3 1 336 162 75 TYR N N 121.837 0.3 1 337 163 76 TYR H H 8.520 0.020 1 338 163 76 TYR C C 173.579 0.3 1 339 163 76 TYR CA C 55.556 0.3 1 340 163 76 TYR N N 111.224 0.3 1 341 164 77 ARG H H 7.943 0.020 1 342 164 77 ARG C C 178.159 0.3 1 343 164 77 ARG CA C 53.038 0.3 1 344 164 77 ARG N N 120.875 0.3 1 345 170 83 SER CA C 58.410 0.3 1 346 170 83 SER CB C 63.710 0.3 1 347 171 84 ASN C C 174.010 0.3 1 348 171 84 ASN CA C 51.783 0.3 1 349 171 84 ASN CB C 40.731 0.3 1 350 172 85 GLN H H 8.666 0.020 1 351 172 85 GLN C C 176.890 0.3 1 352 172 85 GLN CA C 58.620 0.3 1 353 172 85 GLN N N 120.218 0.3 1 354 173 86 ASN H H 8.424 0.020 1 355 173 86 ASN C C 177.714 0.3 1 356 173 86 ASN CA C 56.041 0.3 1 357 173 86 ASN CB C 37.211 0.3 1 358 173 86 ASN N N 117.362 0.3 1 359 174 87 ASN H H 8.588 0.020 1 360 174 87 ASN C C 177.358 0.3 1 361 174 87 ASN CA C 55.659 0.3 1 362 174 87 ASN CB C 37.771 0.3 1 363 174 87 ASN N N 118.438 0.3 1 364 175 88 PHE C C 177.499 0.3 1 365 175 88 PHE CA C 60.370 0.3 1 366 176 89 VAL H H 8.891 0.020 1 367 176 89 VAL C C 176.661 0.3 1 368 176 89 VAL CA C 67.341 0.3 1 369 176 89 VAL CB C 31.819 0.3 1 370 176 89 VAL N N 120.641 0.3 1 371 177 90 HIS H H 8.372 0.020 1 372 177 90 HIS C C 177.726 0.3 1 373 177 90 HIS CA C 59.574 0.3 1 374 177 90 HIS CB C 29.846 0.3 1 375 177 90 HIS N N 118.047 0.3 1 376 178 91 ASP H H 7.427 0.020 1 377 178 91 ASP C C 175.913 0.3 1 378 178 91 ASP CA C 56.742 0.3 1 379 178 91 ASP CB C 41.200 0.3 1 380 178 91 ASP N N 118.269 0.3 1 381 179 92 CYS H H 8.160 0.020 1 382 179 92 CYS C C 177.524 0.3 1 383 179 92 CYS CA C 58.200 0.3 1 384 179 92 CYS CB C 40.586 0.3 1 385 179 92 CYS N N 119.182 0.3 1 386 180 93 VAL H H 9.310 0.020 1 387 180 93 VAL C C 177.247 0.3 1 388 180 93 VAL CA C 65.686 0.3 1 389 180 93 VAL CB C 31.577 0.3 1 390 180 93 VAL N N 125.192 0.3 1 391 181 94 ASN H H 7.602 0.020 1 392 181 94 ASN C C 178.510 0.3 1 393 181 94 ASN CA C 56.296 0.3 1 394 181 94 ASN CB C 38.621 0.3 1 395 181 94 ASN N N 116.547 0.3 1 396 182 95 ILE H H 8.805 0.020 1 397 182 95 ILE C C 177.933 0.3 1 398 182 95 ILE CA C 61.675 0.3 1 399 182 95 ILE CB C 36.224 0.3 1 400 182 95 ILE N N 119.200 0.3 1 401 183 96 THR H H 8.168 0.020 1 402 183 96 THR C C 177.702 0.3 1 403 183 96 THR CA C 68.041 0.3 1 404 183 96 THR CB C 67.710 0.3 1 405 183 96 THR N N 118.293 0.3 1 406 184 97 ILE H H 8.477 0.020 1 407 184 97 ILE C C 178.836 0.3 1 408 184 97 ILE CA C 66.163 0.3 1 409 184 97 ILE CB C 36.440 0.3 1 410 184 97 ILE N N 121.320 0.3 1 411 185 98 LYS H H 8.149 0.020 1 412 185 98 LYS C C 179.059 0.3 1 413 185 98 LYS CA C 59.765 0.3 1 414 185 98 LYS CB C 31.967 0.3 1 415 185 98 LYS N N 123.637 0.3 1 416 186 99 GLN H H 8.556 0.020 1 417 186 99 GLN C C 178.646 0.3 1 418 186 99 GLN CA C 57.652 0.3 1 419 186 99 GLN CB C 27.689 0.3 1 420 186 99 GLN N N 117.383 0.3 1 421 187 100 HIS H H 8.520 0.020 1 422 187 100 HIS C C 178.737 0.3 1 423 187 100 HIS CA C 59.415 0.3 1 424 187 100 HIS CB C 31.852 0.3 1 425 187 100 HIS N N 120.435 0.3 1 426 188 101 THR H H 8.533 0.020 1 427 188 101 THR C C 176.495 0.3 1 428 188 101 THR CA C 66.386 0.3 1 429 188 101 THR CB C 68.420 0.3 1 430 188 101 THR N N 115.465 0.3 1 431 189 102 VAL H H 8.104 0.020 1 432 189 102 VAL C C 178.553 0.3 1 433 189 102 VAL CA C 65.909 0.3 1 434 189 102 VAL CB C 31.310 0.3 1 435 189 102 VAL N N 123.523 0.3 1 436 190 103 THR H H 8.220 0.020 1 437 190 103 THR C C 176.773 0.3 1 438 190 103 THR CA C 65.113 0.3 1 439 190 103 THR CB C 68.843 0.3 1 440 190 103 THR N N 115.582 0.3 1 441 191 104 THR H H 8.059 0.020 1 442 191 104 THR C C 177.155 0.3 1 443 191 104 THR CA C 64.954 0.3 1 444 191 104 THR CB C 68.505 0.3 1 445 191 104 THR N N 114.887 0.3 1 446 192 105 THR H H 8.288 0.020 1 447 192 105 THR C C 178.065 0.3 1 448 192 105 THR CA C 65.017 0.3 1 449 192 105 THR CB C 68.570 0.3 1 450 192 105 THR N N 118.610 0.3 1 451 193 106 THR H H 7.835 0.020 1 452 193 106 THR C C 175.165 0.3 1 453 193 106 THR CA C 64.444 0.3 1 454 193 106 THR CB C 68.537 0.3 1 455 193 106 THR N N 116.693 0.3 1 456 194 107 LYS H H 7.465 0.020 1 457 194 107 LYS C C 176.733 0.3 1 458 194 107 LYS CA C 55.773 0.3 1 459 194 107 LYS CB C 32.193 0.3 1 460 194 107 LYS N N 119.828 0.3 1 461 195 108 GLY H H 7.922 0.020 1 462 195 108 GLY C C 174.242 0.3 1 463 195 108 GLY CA C 45.028 0.3 1 464 195 108 GLY N N 108.091 0.3 1 465 196 109 GLU H H 7.452 0.020 1 466 196 109 GLU C C 174.901 0.3 1 467 196 109 GLU CA C 55.109 0.3 1 468 196 109 GLU CB C 31.001 0.3 1 469 196 109 GLU N N 120.435 0.3 1 470 197 110 ASN H H 8.565 0.020 1 471 197 110 ASN C C 173.583 0.3 1 472 197 110 ASN CA C 52.317 0.3 1 473 197 110 ASN CB C 40.900 0.3 1 474 197 110 ASN N N 119.655 0.3 1 475 198 111 PHE H H 8.787 0.020 1 476 198 111 PHE C C 176.694 0.3 1 477 198 111 PHE CA C 56.041 0.3 1 478 198 111 PHE CB C 39.758 0.3 1 479 198 111 PHE N N 122.005 0.3 1 480 199 112 THR H H 9.610 0.020 1 481 199 112 THR C C 175.455 0.3 1 482 199 112 THR CA C 59.988 0.3 1 483 199 112 THR CB C 71.675 0.3 1 484 199 112 THR N N 116.237 0.3 1 485 200 113 GLU H H 9.211 0.020 1 486 200 113 GLU C C 179.291 0.3 1 487 200 113 GLU CA C 59.606 0.3 1 488 200 113 GLU CB C 28.793 0.3 1 489 200 113 GLU N N 120.166 0.3 1 490 201 114 THR H H 7.972 0.020 1 491 201 114 THR C C 175.666 0.3 1 492 201 114 THR CA C 66.386 0.3 1 493 201 114 THR CB C 68.324 0.3 1 494 201 114 THR N N 116.891 0.3 1 495 202 115 ASP H H 7.536 0.020 1 496 202 115 ASP C C 177.617 0.3 1 497 202 115 ASP CA C 57.633 0.3 1 498 202 115 ASP CB C 41.590 0.3 1 499 202 115 ASP N N 120.142 0.3 1 500 203 116 VAL H H 8.262 0.020 1 501 203 116 VAL C C 177.419 0.3 1 502 203 116 VAL CA C 67.436 0.3 1 503 203 116 VAL CB C 31.023 0.3 1 504 203 116 VAL N N 119.915 0.3 1 505 204 117 LYS H H 7.698 0.020 1 506 204 117 LYS C C 180.056 0.3 1 507 204 117 LYS CA C 58.715 0.3 1 508 204 117 LYS CB C 31.558 0.3 1 509 204 117 LYS N N 119.296 0.3 1 510 205 118 MET H H 8.182 0.020 1 511 205 118 MET C C 178.210 0.3 1 512 205 118 MET CA C 59.310 0.3 1 513 205 118 MET CB C 32.397 0.3 1 514 205 118 MET N N 118.639 0.3 1 515 206 119 MET H H 8.708 0.020 1 516 206 119 MET C C 177.801 0.3 1 517 206 119 MET CA C 59.574 0.3 1 518 206 119 MET CB C 33.701 0.3 1 519 206 119 MET N N 118.433 0.3 1 520 207 120 GLU H H 8.587 0.020 1 521 207 120 GLU C C 178.737 0.3 1 522 207 120 GLU CA C 60.275 0.3 1 523 207 120 GLU CB C 28.863 0.3 1 524 207 120 GLU N N 119.139 0.3 1 525 208 121 ARG H H 7.282 0.020 1 526 208 121 ARG C C 179.331 0.3 1 527 208 121 ARG CA C 58.015 0.3 1 528 208 121 ARG CB C 29.562 0.3 1 529 208 121 ARG N N 117.009 0.3 1 530 209 122 VAL H H 8.275 0.020 1 531 209 122 VAL C C 177.037 0.3 1 532 209 122 VAL CA C 65.208 0.3 1 533 209 122 VAL CB C 31.842 0.3 1 534 209 122 VAL N N 119.325 0.3 1 535 210 123 VAL H H 9.172 0.020 1 536 210 123 VAL C C 177.617 0.3 1 537 210 123 VAL CA C 65.909 0.3 1 538 210 123 VAL CB C 30.610 0.3 1 539 210 123 VAL N N 121.597 0.3 1 540 211 124 GLU H H 8.011 0.020 1 541 211 124 GLU C C 177.525 0.3 1 542 211 124 GLU CA C 60.784 0.3 1 543 211 124 GLU CB C 28.607 0.3 1 544 211 124 GLU N N 120.964 0.3 1 545 212 125 GLN H H 7.083 0.020 1 546 212 125 GLN C C 179.238 0.3 1 547 212 125 GLN CA C 58.715 0.3 1 548 212 125 GLN CB C 27.601 0.3 1 549 212 125 GLN N N 115.483 0.3 1 550 213 126 MET H H 8.133 0.020 1 551 213 126 MET C C 178.555 0.3 1 552 213 126 MET CA C 59.543 0.3 1 553 213 126 MET CB C 34.110 0.3 1 554 213 126 MET N N 119.470 0.3 1 555 214 127 CYS H H 9.235 0.020 1 556 214 127 CYS C C 176.905 0.3 1 557 214 127 CYS CA C 59.606 0.3 1 558 214 127 CYS CB C 41.528 0.3 1 559 214 127 CYS N N 119.731 0.3 1 560 215 128 VAL H H 8.514 0.020 1 561 215 128 VAL C C 178.078 0.3 1 562 215 128 VAL CA C 67.341 0.3 1 563 215 128 VAL CB C 31.334 0.3 1 564 215 128 VAL N N 123.916 0.3 1 565 216 129 THR H H 8.128 0.020 1 566 216 129 THR C C 176.694 0.3 1 567 216 129 THR CA C 66.641 0.3 1 568 216 129 THR CB C 67.710 0.3 1 569 216 129 THR N N 118.389 0.3 1 570 217 130 GLN H H 8.731 0.020 1 571 217 130 GLN C C 177.419 0.3 1 572 217 130 GLN CA C 58.212 0.3 1 573 217 130 GLN CB C 28.024 0.3 1 574 217 130 GLN N N 122.870 0.3 1 575 218 131 TYR H H 8.623 0.020 1 576 218 131 TYR C C 178.197 0.3 1 577 218 131 TYR CA C 61.638 0.3 1 578 218 131 TYR CB C 40.928 0.3 1 579 218 131 TYR N N 120.443 0.3 1 580 219 132 GLN H H 8.255 0.020 1 581 219 132 GLN C C 178.553 0.3 1 582 219 132 GLN CA C 58.640 0.3 1 583 219 132 GLN CB C 27.085 0.3 1 584 219 132 GLN N N 119.893 0.3 1 585 220 133 LYS H H 7.873 0.020 1 586 220 133 LYS C C 179.779 0.3 1 587 220 133 LYS CA C 58.940 0.3 1 588 220 133 LYS CB C 32.140 0.3 1 589 220 133 LYS N N 119.653 0.3 1 590 221 134 GLU H H 8.441 0.020 1 591 221 134 GLU C C 179.238 0.3 1 592 221 134 GLU CA C 57.443 0.3 1 593 221 134 GLU CB C 29.611 0.3 1 594 221 134 GLU N N 118.533 0.3 1 595 222 135 SER H H 8.423 0.020 1 596 222 135 SER C C 175.736 0.3 1 597 222 135 SER CA C 60.731 0.3 1 598 222 135 SER CB C 62.090 0.3 1 599 222 135 SER N N 115.424 0.3 1 600 223 136 GLN H H 7.607 0.020 1 601 223 136 GLN C C 177.191 0.3 1 602 223 136 GLN CA C 57.670 0.3 1 603 223 136 GLN CB C 28.152 0.3 1 604 223 136 GLN N N 120.975 0.3 1 605 224 137 ALA H H 7.609 0.020 1 606 224 137 ALA C C 179.014 0.3 1 607 224 137 ALA CA C 53.679 0.3 1 608 224 137 ALA CB C 18.023 0.3 1 609 224 137 ALA N N 120.921 0.3 1 610 225 138 TYR H H 7.947 0.020 1 611 225 138 TYR C C 177.195 0.3 1 612 225 138 TYR CA C 59.507 0.3 1 613 225 138 TYR CB C 38.349 0.3 1 614 225 138 TYR N N 119.383 0.3 1 615 226 139 TYR H H 8.057 0.020 1 616 226 139 TYR C C 176.932 0.3 1 617 226 139 TYR CA C 59.325 0.3 1 618 226 139 TYR CB C 37.802 0.3 1 619 226 139 TYR N N 119.886 0.3 1 620 227 140 ASP H H 8.251 0.020 1 621 227 140 ASP C C 177.300 0.3 1 622 227 140 ASP CA C 54.835 0.3 1 623 227 140 ASP CB C 40.505 0.3 1 624 227 140 ASP N N 121.166 0.3 1 625 228 141 GLY H H 7.863 0.020 1 626 228 141 GLY C C 174.426 0.3 1 627 228 141 GLY CA C 45.197 0.3 1 628 228 141 GLY N N 108.188 0.3 1 629 229 142 ARG H H 7.843 0.020 1 630 229 142 ARG C C 176.219 0.3 1 631 229 142 ARG CA C 55.788 0.3 1 632 229 142 ARG CB C 30.192 0.3 1 633 229 142 ARG N N 120.249 0.3 1 634 230 143 ARG H H 8.255 0.020 1 635 230 143 ARG C C 175.507 0.3 1 636 230 143 ARG CA C 55.470 0.3 1 637 230 143 ARG CB C 30.577 0.3 1 638 230 143 ARG N N 122.741 0.3 1 639 231 144 SER H H 8.010 0.020 1 640 231 144 SER C C 178.645 0.3 1 641 231 144 SER CA C 59.552 0.3 1 642 231 144 SER CB C 64.403 0.3 1 643 231 144 SER N N 122.986 0.3 1 stop_ save_