data_19926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of the R42W mutant of pyrin domain of human Pyrin ; _BMRB_accession_number 19926 _BMRB_flat_file_name bmr19926.str _Entry_type original _Submission_date 2014-04-19 _Accession_date 2014-04-19 _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 Smith Sarah J. . 2 Hill Justine M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 174 "13C chemical shifts" 185 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-12 original BMRB . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of multifaceted binding modes for pyrin and ASC pyrin domains gives insights into pyrin inflammasome assembly ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25006247 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vajjhala Parimala R. . 2 Kaiser Sebastian . . 3 Smith Sarah J. . 4 Ong Qi-Rui . . 5 Soh Stephanie L. . 6 Stacey Katryn J. . 7 Hill Justine M. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 34 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23504 _Page_last 23519 _Year 2014 _Details . loop_ _Keyword 'death domain' 'familial Mediterranean fever' inflammation 'innate immunity' 'protein-protein interactions' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Pyrin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Pyrin $Pyrin 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_Pyrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pyrin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MAKTPSDHLLSTLEELVPYD FEKFKFKLQNTSVQKEHSRI PWSQIQRARPVKMATLLVTY YGEEYAVQLTLQVLRAINQR LLAEELHRAAIQLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 LYS 4 4 THR 5 5 PRO 6 6 SER 7 7 ASP 8 8 HIS 9 9 LEU 10 10 LEU 11 11 SER 12 12 THR 13 13 LEU 14 14 GLU 15 15 GLU 16 16 LEU 17 17 VAL 18 18 PRO 19 19 TYR 20 20 ASP 21 21 PHE 22 22 GLU 23 23 LYS 24 24 PHE 25 25 LYS 26 26 PHE 27 27 LYS 28 28 LEU 29 29 GLN 30 30 ASN 31 31 THR 32 32 SER 33 33 VAL 34 34 GLN 35 35 LYS 36 36 GLU 37 37 HIS 38 38 SER 39 39 ARG 40 40 ILE 41 41 PRO 42 42 TRP 43 43 SER 44 44 GLN 45 45 ILE 46 46 GLN 47 47 ARG 48 48 ALA 49 49 ARG 50 50 PRO 51 51 VAL 52 52 LYS 53 53 MET 54 54 ALA 55 55 THR 56 56 LEU 57 57 LEU 58 58 VAL 59 59 THR 60 60 TYR 61 61 TYR 62 62 GLY 63 63 GLU 64 64 GLU 65 65 TYR 66 66 ALA 67 67 VAL 68 68 GLN 69 69 LEU 70 70 THR 71 71 LEU 72 72 GLN 73 73 VAL 74 74 LEU 75 75 ARG 76 76 ALA 77 77 ILE 78 78 ASN 79 79 GLN 80 80 ARG 81 81 LEU 82 82 LEU 83 83 ALA 84 84 GLU 85 85 GLU 86 86 LEU 87 87 HIS 88 88 ARG 89 89 ALA 90 90 ALA 91 91 ILE 92 92 GLN 93 93 LEU 94 94 GLU 95 95 HIS 96 96 HIS 97 97 HIS 98 98 HIS 99 99 HIS 100 100 HIS 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 NCBI AF018080 Pyrin . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pyrin Human 9606 Eukaryota Metazoa Homo sapiens 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 $Pyrin 'recombinant technology' . Escherichia coli BL21(DE3) pET-28b 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 $Pyrin 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . CCPN . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Equipped with cryoprobe' 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 150 . mM pH 4.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 na indirect . . . 0.25144954 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 na indirect . . . 0.10132900 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 HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' 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 Pyrin _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 2 2 ALA HA H 4.125 . . 2 2 2 ALA CA C 51.799 . . 3 2 2 ALA CB C 19.337 . . 4 3 3 LYS H H 8.686 . . 5 3 3 LYS HA H 4.551 . . 6 3 3 LYS CA C 56.728 . . 7 3 3 LYS CB C 33.758 . . 8 3 3 LYS N N 120.455 . . 9 4 4 THR H H 8.804 . . 10 4 4 THR CA C 60.285 . . 11 4 4 THR CB C 69.776 . . 12 4 4 THR N N 115.395 . . 13 5 5 PRO HA H 4.261 . . 14 5 5 PRO CA C 65.636 . . 15 5 5 PRO CB C 32.017 . . 16 6 6 SER H H 8.268 . . 17 6 6 SER HA H 4.410 . . 18 6 6 SER CA C 61.988 . . 19 6 6 SER CB C 63.367 . . 20 6 6 SER N N 113.131 . . 21 7 7 ASP H H 7.947 . . 22 7 7 ASP CB C 41.027 . . 23 7 7 ASP N N 122.974 . . 24 8 8 HIS HA H 4.458 . . 25 8 8 HIS CA C 58.252 . . 26 8 8 HIS CB C 28.392 . . 27 9 9 LEU H H 8.571 . . 28 9 9 LEU HA H 3.969 . . 29 9 9 LEU CA C 59.574 . . 30 9 9 LEU CB C 42.579 . . 31 9 9 LEU N N 124.356 . . 32 10 10 LEU H H 7.942 . . 33 10 10 LEU HA H 3.811 . . 34 10 10 LEU CA C 59.240 . . 35 10 10 LEU CB C 41.031 . . 36 10 10 LEU N N 118.940 . . 37 11 11 SER H H 8.113 . . 38 11 11 SER CA C 62.555 . . 39 11 11 SER N N 112.635 . . 40 12 12 THR H H 7.844 . . 41 12 12 THR HA H 4.276 . . 42 12 12 THR CA C 67.658 . . 43 12 12 THR CB C 68.867 . . 44 12 12 THR N N 117.435 . . 45 13 13 LEU H H 7.829 . . 46 13 13 LEU HA H 3.837 . . 47 13 13 LEU CA C 58.120 . . 48 13 13 LEU CB C 41.564 . . 49 13 13 LEU N N 117.988 . . 50 14 14 GLU H H 8.105 . . 51 14 14 GLU HA H 3.861 . . 52 14 14 GLU CA C 58.044 . . 53 14 14 GLU CB C 28.936 . . 54 14 14 GLU N N 115.234 . . 55 15 15 GLU H H 7.497 . . 56 15 15 GLU HA H 4.128 . . 57 15 15 GLU CA C 57.412 . . 58 15 15 GLU CB C 29.661 . . 59 15 15 GLU N N 117.406 . . 60 16 16 LEU H H 6.763 . . 61 16 16 LEU HA H 4.565 . . 62 16 16 LEU CA C 54.511 . . 63 16 16 LEU CB C 42.422 . . 64 16 16 LEU N N 118.888 . . 65 17 17 VAL H H 9.356 . . 66 17 17 VAL CA C 61.280 . . 67 17 17 VAL CB C 29.715 . . 68 17 17 VAL N N 121.643 . . 69 18 18 PRO HA H 4.410 . . 70 18 18 PRO CA C 67.548 . . 71 18 18 PRO CB C 31.830 . . 72 19 19 TYR H H 8.680 . . 73 19 19 TYR HA H 4.436 . . 74 19 19 TYR CA C 61.187 . . 75 19 19 TYR CB C 38.728 . . 76 19 19 TYR N N 116.170 . . 77 20 20 ASP H H 7.382 . . 78 20 20 ASP HA H 4.765 . . 79 20 20 ASP CA C 56.962 . . 80 20 20 ASP CB C 41.099 . . 81 20 20 ASP N N 119.569 . . 82 21 21 PHE H H 8.796 . . 83 21 21 PHE HA H 4.478 . . 84 21 21 PHE CA C 60.969 . . 85 21 21 PHE CB C 38.521 . . 86 21 21 PHE N N 123.431 . . 87 22 22 GLU H H 8.189 . . 88 22 22 GLU HA H 3.869 . . 89 22 22 GLU CA C 60.021 . . 90 22 22 GLU CB C 28.689 . . 91 22 22 GLU N N 118.298 . . 92 23 23 LYS H H 7.679 . . 93 23 23 LYS HA H 4.085 . . 94 23 23 LYS CA C 60.170 . . 95 23 23 LYS CB C 32.429 . . 96 23 23 LYS N N 119.140 . . 97 24 24 PHE H H 8.690 . . 98 24 24 PHE HA H 3.748 . . 99 24 24 PHE CA C 61.834 . . 100 24 24 PHE CB C 38.927 . . 101 24 24 PHE N N 121.163 . . 102 25 25 LYS H H 7.824 . . 103 25 25 LYS HA H 3.527 . . 104 25 25 LYS CA C 61.723 . . 105 25 25 LYS CB C 32.372 . . 106 25 25 LYS N N 118.488 . . 107 26 26 PHE H H 8.049 . . 108 26 26 PHE HA H 4.140 . . 109 26 26 PHE CA C 61.604 . . 110 26 26 PHE CB C 39.248 . . 111 26 26 PHE N N 117.174 . . 112 27 27 LYS H H 8.355 . . 113 27 27 LYS HA H 4.061 . . 114 27 27 LYS CA C 57.118 . . 115 27 27 LYS CB C 30.216 . . 116 27 27 LYS N N 119.416 . . 117 28 28 LEU H H 8.567 . . 118 28 28 LEU HA H 3.699 . . 119 28 28 LEU CA C 58.359 . . 120 28 28 LEU CB C 41.556 . . 121 28 28 LEU N N 123.178 . . 122 29 29 GLN H H 7.731 . . 123 29 29 GLN HA H 3.979 . . 124 29 29 GLN CA C 58.129 . . 125 29 29 GLN CB C 28.046 . . 126 29 29 GLN N N 118.289 . . 127 30 30 ASN H H 7.072 . . 128 30 30 ASN HA H 4.721 . . 129 30 30 ASN CA C 53.269 . . 130 30 30 ASN CB C 40.096 . . 131 30 30 ASN N N 114.179 . . 132 31 31 THR H H 7.442 . . 133 31 31 THR HA H 4.253 . . 134 31 31 THR CA C 63.728 . . 135 31 31 THR CB C 70.018 . . 136 31 31 THR N N 117.585 . . 137 32 32 SER H H 8.584 . . 138 32 32 SER HA H 4.280 . . 139 32 32 SER CA C 59.444 . . 140 32 32 SER CB C 63.775 . . 141 32 32 SER N N 122.181 . . 142 33 33 VAL H H 8.001 . . 143 33 33 VAL HA H 4.099 . . 144 33 33 VAL CA C 61.161 . . 145 33 33 VAL CB C 34.010 . . 146 33 33 VAL N N 119.900 . . 147 34 34 GLN H H 7.948 . . 148 34 34 GLN HA H 4.169 . . 149 34 34 GLN CA C 56.991 . . 150 34 34 GLN CB C 29.661 . . 151 34 34 GLN N N 122.901 . . 152 35 35 LYS H H 8.183 . . 153 35 35 LYS HA H 4.186 . . 154 35 35 LYS CA C 57.933 . . 155 35 35 LYS CB C 32.550 . . 156 35 35 LYS N N 119.519 . . 157 36 36 GLU H H 8.453 . . 158 36 36 GLU HA H 4.121 . . 159 36 36 GLU CA C 57.765 . . 160 36 36 GLU CB C 28.666 . . 161 36 36 GLU N N 118.295 . . 162 37 37 HIS H H 8.260 . . 163 37 37 HIS HA H 4.891 . . 164 37 37 HIS CA C 55.171 . . 165 37 37 HIS CB C 30.384 . . 166 37 37 HIS N N 116.728 . . 167 38 38 SER H H 8.588 . . 168 38 38 SER HA H 4.646 . . 169 38 38 SER CA C 58.332 . . 170 38 38 SER CB C 64.317 . . 171 38 38 SER N N 117.006 . . 172 39 39 ARG H H 8.462 . . 173 39 39 ARG HA H 4.559 . . 174 39 39 ARG CA C 56.168 . . 175 39 39 ARG CB C 31.807 . . 176 39 39 ARG N N 121.989 . . 177 40 40 ILE H H 8.178 . . 178 40 40 ILE CA C 59.876 . . 179 40 40 ILE CB C 39.595 . . 180 40 40 ILE N N 124.737 . . 181 41 41 PRO HA H 4.459 . . 182 41 41 PRO CA C 63.268 . . 183 41 41 PRO CB C 32.555 . . 184 42 42 TRP H H 9.021 . . 185 42 42 TRP HA H 4.460 . . 186 42 42 TRP CA C 59.925 . . 187 42 42 TRP CB C 29.790 . . 188 42 42 TRP N N 127.460 . . 189 43 43 SER H H 8.728 . . 190 43 43 SER CA C 60.996 . . 191 43 43 SER CB C 62.188 . . 192 43 43 SER N N 111.464 . . 193 44 44 GLN H H 7.162 . . 194 44 44 GLN HA H 4.111 . . 195 44 44 GLN CA C 57.700 . . 196 44 44 GLN CB C 28.930 . . 197 44 44 GLN N N 117.915 . . 198 45 45 ILE H H 7.217 . . 199 45 45 ILE HA H 3.417 . . 200 45 45 ILE CA C 64.677 . . 201 45 45 ILE CB C 38.627 . . 202 45 45 ILE N N 118.203 . . 203 46 46 GLN H H 7.951 . . 204 46 46 GLN HA H 2.989 . . 205 46 46 GLN CA C 60.224 . . 206 46 46 GLN CB C 28.051 . . 207 46 46 GLN N N 117.416 . . 208 47 47 ARG H H 7.383 . . 209 47 47 ARG HA H 4.358 . . 210 47 47 ARG CA C 55.445 . . 211 47 47 ARG CB C 30.400 . . 212 47 47 ARG N N 114.003 . . 213 48 48 ALA H H 7.274 . . 214 48 48 ALA HA H 4.191 . . 215 48 48 ALA CA C 53.775 . . 216 48 48 ALA CB C 19.119 . . 217 48 48 ALA N N 122.830 . . 218 49 49 ARG H H 8.306 . . 219 49 49 ARG CA C 55.291 . . 220 49 49 ARG CB C 28.249 . . 221 49 49 ARG N N 123.589 . . 222 50 50 PRO HA H 3.777 . . 223 50 50 PRO CA C 68.544 . . 224 50 50 PRO CB C 31.715 . . 225 51 51 VAL H H 8.309 . . 226 51 51 VAL HA H 3.774 . . 227 51 51 VAL CA C 66.278 . . 228 51 51 VAL CB C 31.150 . . 229 51 51 VAL N N 114.648 . . 230 52 52 LYS H H 7.105 . . 231 52 52 LYS HA H 4.268 . . 232 52 52 LYS CA C 57.698 . . 233 52 52 LYS CB C 32.490 . . 234 52 52 LYS N N 122.152 . . 235 53 53 MET H H 8.879 . . 236 53 53 MET HA H 4.324 . . 237 53 53 MET CA C 57.553 . . 238 53 53 MET CB C 34.554 . . 239 53 53 MET N N 118.873 . . 240 54 54 ALA H H 8.505 . . 241 54 54 ALA HA H 3.933 . . 242 54 54 ALA CA C 56.207 . . 243 54 54 ALA CB C 18.261 . . 244 54 54 ALA N N 120.125 . . 245 55 55 THR H H 7.734 . . 246 55 55 THR HA H 4.365 . . 247 55 55 THR CA C 66.835 . . 248 55 55 THR CB C 69.177 . . 249 55 55 THR N N 113.005 . . 250 56 56 LEU H H 9.103 . . 251 56 56 LEU HA H 4.093 . . 252 56 56 LEU CA C 58.743 . . 253 56 56 LEU CB C 43.028 . . 254 56 56 LEU N N 125.132 . . 255 57 57 LEU H H 8.197 . . 256 57 57 LEU HA H 4.018 . . 257 57 57 LEU CA C 59.131 . . 258 57 57 LEU CB C 43.174 . . 259 57 57 LEU N N 117.347 . . 260 58 58 VAL H H 7.735 . . 261 58 58 VAL HA H 3.433 . . 262 58 58 VAL CA C 66.978 . . 263 58 58 VAL CB C 31.853 . . 264 58 58 VAL N N 116.671 . . 265 59 59 THR H H 8.791 . . 266 59 59 THR HA H 4.273 . . 267 59 59 THR CA C 67.035 . . 268 59 59 THR CB C 69.315 . . 269 59 59 THR N N 117.766 . . 270 60 60 TYR H H 8.378 . . 271 60 60 TYR HA H 3.956 . . 272 60 60 TYR CA C 62.150 . . 273 60 60 TYR CB C 37.654 . . 274 60 60 TYR N N 117.775 . . 275 61 61 TYR H H 7.837 . . 276 61 61 TYR HA H 5.000 . . 277 61 61 TYR CA C 57.569 . . 278 61 61 TYR CB C 40.222 . . 279 61 61 TYR N N 114.250 . . 280 62 62 GLY H H 8.110 . . 281 62 62 GLY HA2 H 4.600 . . 282 62 62 GLY HA3 H 4.048 . . 283 62 62 GLY CA C 44.587 . . 284 62 62 GLY N N 110.186 . . 285 63 63 GLU H H 8.837 . . 286 63 63 GLU HA H 3.842 . . 287 63 63 GLU CA C 61.805 . . 288 63 63 GLU CB C 30.391 . . 289 63 63 GLU N N 118.792 . . 290 64 64 GLU H H 8.551 . . 291 64 64 GLU HA H 4.081 . . 292 64 64 GLU CA C 60.949 . . 293 64 64 GLU CB C 29.294 . . 294 64 64 GLU N N 117.129 . . 295 65 65 TYR H H 9.419 . . 296 65 65 TYR HA H 4.447 . . 297 65 65 TYR CA C 60.584 . . 298 65 65 TYR CB C 37.318 . . 299 65 65 TYR N N 120.905 . . 300 66 66 ALA H H 8.439 . . 301 66 66 ALA HA H 3.833 . . 302 66 66 ALA CA C 56.445 . . 303 66 66 ALA CB C 19.542 . . 304 66 66 ALA N N 119.490 . . 305 67 67 VAL H H 7.950 . . 306 67 67 VAL HA H 3.512 . . 307 67 67 VAL CA C 68.039 . . 308 67 67 VAL CB C 31.607 . . 309 67 67 VAL N N 118.313 . . 310 68 68 GLN H H 7.724 . . 311 68 68 GLN HA H 3.879 . . 312 68 68 GLN CA C 59.761 . . 313 68 68 GLN CB C 28.387 . . 314 68 68 GLN N N 119.328 . . 315 69 69 LEU H H 8.870 . . 316 69 69 LEU HA H 3.874 . . 317 69 69 LEU CA C 57.757 . . 318 69 69 LEU CB C 42.620 . . 319 69 69 LEU N N 121.084 . . 320 70 70 THR H H 7.794 . . 321 70 70 THR HA H 4.284 . . 322 70 70 THR CA C 69.494 . . 323 70 70 THR CB C 67.944 . . 324 70 70 THR N N 116.420 . . 325 71 71 LEU H H 8.574 . . 326 71 71 LEU HA H 3.888 . . 327 71 71 LEU CA C 59.200 . . 328 71 71 LEU CB C 42.064 . . 329 71 71 LEU N N 120.886 . . 330 72 72 GLN H H 7.691 . . 331 72 72 GLN HA H 3.935 . . 332 72 72 GLN CA C 59.400 . . 333 72 72 GLN CB C 28.675 . . 334 72 72 GLN N N 117.929 . . 335 73 73 VAL H H 8.435 . . 336 73 73 VAL HA H 3.457 . . 337 73 73 VAL CA C 67.045 . . 338 73 73 VAL CB C 31.081 . . 339 73 73 VAL N N 121.446 . . 340 74 74 LEU H H 9.024 . . 341 74 74 LEU HA H 4.120 . . 342 74 74 LEU CA C 58.157 . . 343 74 74 LEU CB C 42.176 . . 344 74 74 LEU N N 118.041 . . 345 75 75 ARG H H 8.109 . . 346 75 75 ARG HA H 3.729 . . 347 75 75 ARG CA C 60.929 . . 348 75 75 ARG CB C 29.834 . . 349 75 75 ARG N N 117.055 . . 350 76 76 ALA H H 7.860 . . 351 76 76 ALA HA H 4.312 . . 352 76 76 ALA CA C 54.663 . . 353 76 76 ALA CB C 18.907 . . 354 76 76 ALA N N 122.635 . . 355 77 77 ILE H H 7.692 . . 356 77 77 ILE HA H 4.770 . . 357 77 77 ILE CA C 61.187 . . 358 77 77 ILE CB C 37.564 . . 359 77 77 ILE N N 110.128 . . 360 78 78 ASN H H 7.980 . . 361 78 78 ASN HA H 4.429 . . 362 78 78 ASN CA C 55.031 . . 363 78 78 ASN CB C 37.193 . . 364 78 78 ASN N N 115.916 . . 365 79 79 GLN H H 8.362 . . 366 79 79 GLN HA H 4.725 . . 367 79 79 GLN CA C 53.572 . . 368 79 79 GLN CB C 26.299 . . 369 79 79 GLN N N 119.584 . . 370 80 80 ARG H H 7.681 . . 371 80 80 ARG HA H 3.775 . . 372 80 80 ARG CA C 60.399 . . 373 80 80 ARG CB C 30.285 . . 374 80 80 ARG N N 118.712 . . 375 81 81 LEU H H 8.355 . . 376 81 81 LEU HA H 4.184 . . 377 81 81 LEU CA C 58.566 . . 378 81 81 LEU CB C 41.185 . . 379 81 81 LEU N N 120.879 . . 380 82 82 LEU H H 8.052 . . 381 82 82 LEU HA H 4.149 . . 382 82 82 LEU CA C 57.932 . . 383 82 82 LEU CB C 42.228 . . 384 82 82 LEU N N 120.128 . . 385 83 83 ALA H H 7.914 . . 386 83 83 ALA HA H 3.982 . . 387 83 83 ALA CA C 55.213 . . 388 83 83 ALA CB C 18.225 . . 389 83 83 ALA N N 119.898 . . 390 84 84 GLU H H 8.281 . . 391 84 84 GLU HA H 4.126 . . 392 84 84 GLU CA C 59.404 . . 393 84 84 GLU CB C 28.950 . . 394 84 84 GLU N N 118.357 . . 395 85 85 GLU H H 8.030 . . 396 85 85 GLU HA H 3.998 . . 397 85 85 GLU CA C 59.502 . . 398 85 85 GLU CB C 29.168 . . 399 85 85 GLU N N 119.650 . . 400 86 86 LEU H H 8.040 . . 401 86 86 LEU CA C 57.836 . . 402 86 86 LEU CB C 39.852 . . 403 86 86 LEU N N 121.803 . . 404 87 87 HIS H H 8.850 . . 405 87 87 HIS HA H 4.121 . . 406 87 87 HIS CA C 59.098 . . 407 87 87 HIS CB C 28.620 . . 408 87 87 HIS N N 118.086 . . 409 88 88 ARG H H 8.120 . . 410 88 88 ARG HA H 3.790 . . 411 88 88 ARG CA C 59.422 . . 412 88 88 ARG CB C 30.399 . . 413 88 88 ARG N N 116.856 . . 414 89 89 ALA H H 7.563 . . 415 89 89 ALA HA H 3.983 . . 416 89 89 ALA CA C 54.294 . . 417 89 89 ALA CB C 17.638 . . 418 89 89 ALA N N 120.385 . . 419 90 90 ALA H H 8.190 . . 420 90 90 ALA HA H 4.116 . . 421 90 90 ALA CA C 54.437 . . 422 90 90 ALA CB C 18.609 . . 423 90 90 ALA N N 119.598 . . 424 91 91 ILE H H 7.635 . . 425 91 91 ILE HA H 3.927 . . 426 91 91 ILE CA C 63.062 . . 427 91 91 ILE CB C 37.865 . . 428 91 91 ILE N N 117.647 . . 429 92 92 GLN H H 7.844 . . 430 92 92 GLN HA H 4.161 . . 431 92 92 GLN CA C 57.749 . . 432 92 92 GLN CB C 28.742 . . 433 92 92 GLN N N 120.463 . . 434 93 93 LEU H H 7.843 . . 435 93 93 LEU HA H 4.233 . . 436 93 93 LEU CA C 56.058 . . 437 93 93 LEU CB C 42.439 . . 438 93 93 LEU N N 119.682 . . 439 94 94 GLU H H 7.846 . . 440 94 94 GLU HA H 4.167 . . 441 94 94 GLU CA C 56.993 . . 442 94 94 GLU CB C 29.688 . . 443 94 94 GLU N N 119.389 . . 444 95 95 HIS H H 8.294 . . 445 95 95 HIS CA C 55.548 . . 446 95 95 HIS CB C 29.748 . . 447 95 95 HIS N N 118.315 . . stop_ save_