data_19875 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of the pyrin domain of human Pyrin ; _BMRB_accession_number 19875 _BMRB_flat_file_name bmr19875.str _Entry_type original _Submission_date 2014-03-26 _Accession_date 2014-03-26 _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 Soh Stephanie L. . 2 Smith Sarah J. . 3 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" 194 "13C chemical shifts" 297 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-12 update BMRB 'update entry citation' 2014-07-14 original author 'original release' stop_ _Original_release_date 2014-03-26 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 PRSQIQRARPVKMATLLVTY 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 ARG 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 1 1 MET C C 175.653 . . 2 1 1 MET CA C 54.513 . . 3 1 1 MET CB C 33.382 . . 4 1 1 MET N N 128.590 . . 5 2 2 ALA H H 8.418 . . 6 2 2 ALA HA H 4.110 . . 7 2 2 ALA C C 177.445 . . 8 2 2 ALA CA C 52.866 . . 9 2 2 ALA CB C 19.074 . . 10 3 3 LYS H H 8.408 . . 11 3 3 LYS HA H 4.560 . . 12 3 3 LYS C C 176.614 . . 13 3 3 LYS CA C 56.238 . . 14 3 3 LYS CB C 33.960 . . 15 3 3 LYS N N 120.839 . . 16 4 4 THR H H 8.572 . . 17 4 4 THR HA H 4.635 . . 18 4 4 THR CA C 59.773 . . 19 4 4 THR CB C 69.868 . . 20 4 4 THR N N 114.798 . . 21 5 5 PRO HA H 4.223 . . 22 5 5 PRO C C 177.665 . . 23 5 5 PRO CA C 65.699 . . 24 5 5 PRO CB C 32.094 . . 25 6 6 SER H H 8.254 . . 26 6 6 SER HA H 4.087 . . 27 6 6 SER C C 177.665 . . 28 6 6 SER CA C 61.777 . . 29 6 6 SER CB C 63.510 . . 30 6 6 SER N N 113.468 . . 31 7 7 ASP H H 7.946 . . 32 7 7 ASP HA H 4.388 . . 33 7 7 ASP C C 177.930 . . 34 7 7 ASP CA C 57.006 . . 35 7 7 ASP CB C 40.852 . . 36 7 7 ASP N N 122.793 . . 37 8 8 HIS HA H 4.448 . . 38 8 8 HIS C C 176.857 . . 39 8 8 HIS CA C 58.263 . . 40 8 8 HIS CB C 28.207 . . 41 9 9 LEU H H 8.555 . . 42 9 9 LEU HA H 3.939 . . 43 9 9 LEU C C 177.432 . . 44 9 9 LEU CA C 59.360 . . 45 9 9 LEU CB C 42.214 . . 46 9 9 LEU N N 124.539 . . 47 10 10 LEU H H 7.937 . . 48 10 10 LEU HA H 3.806 . . 49 10 10 LEU C C 177.937 . . 50 10 10 LEU CA C 58.784 . . 51 10 10 LEU CB C 40.830 . . 52 10 10 LEU N N 119.062 . . 53 11 11 SER H H 8.099 . . 54 11 11 SER HA H 4.011 . . 55 11 11 SER C C 176.773 . . 56 11 11 SER CA C 58.162 . . 57 11 11 SER CB C 62.391 . . 58 11 11 SER N N 112.735 . . 59 12 12 THR H H 7.830 . . 60 12 12 THR HA H 3.930 . . 61 12 12 THR C C 175.759 . . 62 12 12 THR CA C 67.604 . . 63 12 12 THR CB C 68.824 . . 64 12 12 THR N N 117.680 . . 65 13 13 LEU H H 7.792 . . 66 13 13 LEU HA H 3.717 . . 67 13 13 LEU C C 179.653 . . 68 13 13 LEU CA C 57.733 . . 69 13 13 LEU CB C 41.394 . . 70 13 13 LEU N N 117.973 . . 71 14 14 GLU H H 8.078 . . 72 14 14 GLU HA H 3.869 . . 73 14 14 GLU C C 176.484 . . 74 14 14 GLU CA C 58.261 . . 75 14 14 GLU CB C 28.782 . . 76 14 14 GLU N N 115.191 . . 77 15 15 GLU H H 7.489 . . 78 15 15 GLU HA H 4.107 . . 79 15 15 GLU C C 177.192 . . 80 15 15 GLU CA C 57.176 . . 81 15 15 GLU CB C 29.479 . . 82 15 15 GLU N N 117.686 . . 83 16 16 LEU H H 6.725 . . 84 16 16 LEU HA H 4.545 . . 85 16 16 LEU C C 178.129 . . 86 16 16 LEU CA C 54.317 . . 87 16 16 LEU CB C 42.271 . . 88 16 16 LEU N N 119.044 . . 89 17 17 VAL H H 9.322 . . 90 17 17 VAL HA H 4.517 . . 91 17 17 VAL C C 175.824 . . 92 17 17 VAL CA C 61.167 . . 93 17 17 VAL CB C 29.718 . . 94 17 17 VAL N N 121.710 . . 95 18 18 PRO HA H 4.413 . . 96 18 18 PRO C C 179.041 . . 97 18 18 PRO CA C 67.588 . . 98 18 18 PRO CB C 31.812 . . 99 19 19 TYR H H 8.666 . . 100 19 19 TYR HA H 4.385 . . 101 19 19 TYR C C 178.357 . . 102 19 19 TYR CA C 61.084 . . 103 19 19 TYR CB C 38.728 . . 104 19 19 TYR N N 116.137 . . 105 20 20 ASP H H 7.370 . . 106 20 20 ASP HA H 4.739 . . 107 20 20 ASP C C 178.231 . . 108 20 20 ASP CA C 56.882 . . 109 20 20 ASP CB C 40.925 . . 110 20 20 ASP N N 119.571 . . 111 21 21 PHE H H 8.811 . . 112 21 21 PHE HA H 4.402 . . 113 21 21 PHE C C 177.543 . . 114 21 21 PHE CA C 61.701 . . 115 21 21 PHE CB C 38.476 . . 116 21 21 PHE N N 123.702 . . 117 22 22 GLU H H 8.240 . . 118 22 22 GLU HA H 3.793 . . 119 22 22 GLU C C 179.462 . . 120 22 22 GLU CA C 59.766 . . 121 22 22 GLU CB C 28.216 . . 122 22 22 GLU N N 118.363 . . 123 23 23 LYS H H 7.614 . . 124 23 23 LYS HA H 4.052 . . 125 23 23 LYS C C 178.899 . . 126 23 23 LYS CA C 59.989 . . 127 23 23 LYS CB C 32.284 . . 128 23 23 LYS N N 120.207 . . 129 24 24 PHE H H 8.618 . . 130 24 24 PHE HA H 3.734 . . 131 24 24 PHE C C 175.788 . . 132 24 24 PHE CA C 61.757 . . 133 24 24 PHE CB C 38.912 . . 134 24 24 PHE N N 121.626 . . 135 25 25 LYS H H 7.930 . . 136 25 25 LYS HA H 3.426 . . 137 25 25 LYS C C 178.401 . . 138 25 25 LYS CA C 61.312 . . 139 25 25 LYS CB C 32.155 . . 140 25 25 LYS N N 118.270 . . 141 26 26 PHE H H 8.150 . . 142 26 26 PHE HA H 4.085 . . 143 26 26 PHE C C 177.943 . . 144 26 26 PHE CA C 61.758 . . 145 26 26 PHE CB C 39.076 . . 146 26 26 PHE N N 119.710 . . 147 27 27 LYS H H 8.272 . . 148 27 27 LYS HA H 3.967 . . 149 27 27 LYS C C 180.312 . . 150 27 27 LYS CA C 57.106 . . 151 27 27 LYS CB C 30.322 . . 152 27 27 LYS N N 119.227 . . 153 28 28 LEU H H 8.515 . . 154 28 28 LEU HA H 3.667 . . 155 28 28 LEU C C 179.184 . . 156 28 28 LEU CA C 58.223 . . 157 28 28 LEU CB C 41.626 . . 158 28 28 LEU N N 122.618 . . 159 29 29 GLN H H 7.687 . . 160 29 29 GLN HA H 3.935 . . 161 29 29 GLN C C 175.498 . . 162 29 29 GLN CA C 58.304 . . 163 29 29 GLN CB C 29.183 . . 164 29 29 GLN N N 114.559 . . 165 30 30 ASN H H 7.054 . . 166 30 30 ASN HA H 4.768 . . 167 30 30 ASN C C 174.266 . . 168 30 30 ASN CA C 53.020 . . 169 30 30 ASN CB C 40.180 . . 170 30 30 ASN N N 115.295 . . 171 31 31 THR H H 7.288 . . 172 31 31 THR HA H 4.256 . . 173 31 31 THR C C 173.565 . . 174 31 31 THR CA C 63.000 . . 175 31 31 THR CB C 70.126 . . 176 31 31 THR N N 117.689 . . 177 32 32 SER H H 8.607 . . 178 32 32 SER HA H 4.307 . . 179 32 32 SER C C 173.807 . . 180 32 32 SER CA C 58.991 . . 181 32 32 SER CB C 63.603 . . 182 32 32 SER N N 122.493 . . 183 33 33 VAL H H 8.006 . . 184 33 33 VAL HA H 4.296 . . 185 33 33 VAL C C 176.185 . . 186 33 33 VAL CA C 60.691 . . 187 33 33 VAL CB C 34.070 . . 188 33 33 VAL N N 119.639 . . 189 34 34 GLN H H 7.936 . . 190 34 34 GLN HA H 4.142 . . 191 34 34 GLN C C 176.530 . . 192 34 34 GLN CA C 57.330 . . 193 34 34 GLN CB C 29.333 . . 194 34 34 GLN N N 122.658 . . 195 35 35 LYS H H 8.176 . . 196 35 35 LYS HA H 4.145 . . 197 35 35 LYS C C 176.696 . . 198 35 35 LYS CA C 57.467 . . 199 35 35 LYS CB C 32.589 . . 200 35 35 LYS N N 119.689 . . 201 36 36 GLU H H 8.408 . . 202 36 36 GLU HA H 4.106 . . 203 36 36 GLU C C 175.839 . . 204 36 36 GLU CA C 57.634 . . 205 36 36 GLU CB C 28.648 . . 206 36 36 GLU N N 118.090 . . 207 37 37 HIS H H 8.233 . . 208 37 37 HIS HA H 4.876 . . 209 37 37 HIS C C 173.713 . . 210 37 37 HIS CA C 54.939 . . 211 37 37 HIS CB C 30.338 . . 212 37 37 HIS N N 116.818 . . 213 38 38 SER H H 8.613 . . 214 38 38 SER HA H 4.627 . . 215 38 38 SER C C 174.000 . . 216 38 38 SER CA C 58.233 . . 217 38 38 SER CB C 64.333 . . 218 38 38 SER N N 116.725 . . 219 39 39 ARG H H 8.462 . . 220 39 39 ARG HA H 4.436 . . 221 39 39 ARG C C 175.935 . . 222 39 39 ARG CA C 56.048 . . 223 39 39 ARG CB C 31.446 . . 224 39 39 ARG N N 122.144 . . 225 40 40 ILE H H 8.189 . . 226 40 40 ILE HA H 3.203 . . 227 40 40 ILE C C 174.302 . . 228 40 40 ILE CA C 60.040 . . 229 40 40 ILE CB C 39.548 . . 230 40 40 ILE N N 124.882 . . 231 41 41 PRO HA H 4.304 . . 232 41 41 PRO C C 178.068 . . 233 41 41 PRO CA C 63.506 . . 234 41 41 PRO CB C 32.724 . . 235 42 42 ARG H H 8.764 . . 236 42 42 ARG HA H 3.776 . . 237 42 42 ARG C C 178.403 . . 238 42 42 ARG CA C 60.363 . . 239 42 42 ARG CB C 30.117 . . 240 42 42 ARG N N 126.771 . . 241 43 43 SER H H 8.801 . . 242 43 43 SER HA H 4.761 . . 243 43 43 SER C C 176.862 . . 244 43 43 SER CA C 60.702 . . 245 43 43 SER CB C 62.223 . . 246 43 43 SER N N 112.735 . . 247 44 44 GLN H H 7.102 . . 248 44 44 GLN HA H 4.106 . . 249 44 44 GLN C C 178.352 . . 250 44 44 GLN CA C 58.183 . . 251 44 44 GLN CB C 28.419 . . 252 44 44 GLN N N 118.633 . . 253 45 45 ILE H H 7.302 . . 254 45 45 ILE HA H 3.453 . . 255 45 45 ILE C C 177.873 . . 256 45 45 ILE CA C 65.292 . . 257 45 45 ILE CB C 38.440 . . 258 45 45 ILE N N 118.403 . . 259 46 46 GLN H H 8.175 . . 260 46 46 GLN HA H 3.841 . . 261 46 46 GLN C C 178.050 . . 262 46 46 GLN CA C 59.409 . . 263 46 46 GLN CB C 28.507 . . 264 46 46 GLN N N 116.697 . . 265 47 47 ARG H H 7.236 . . 266 47 47 ARG HA H 4.346 . . 267 47 47 ARG C C 176.775 . . 268 47 47 ARG CA C 56.284 . . 269 47 47 ARG CB C 30.820 . . 270 47 47 ARG N N 113.841 . . 271 48 48 ALA H H 7.255 . . 272 48 48 ALA HA H 4.215 . . 273 48 48 ALA C C 178.329 . . 274 48 48 ALA CA C 54.428 . . 275 48 48 ALA CB C 18.913 . . 276 48 48 ALA N N 122.295 . . 277 49 49 ARG H H 8.228 . . 278 49 49 ARG HA H 4.775 . . 279 49 49 ARG C C 174.836 . . 280 49 49 ARG CA C 54.914 . . 281 49 49 ARG CB C 28.046 . . 282 49 49 ARG N N 123.930 . . 283 50 50 PRO HA H 3.751 . . 284 50 50 PRO C C 176.524 . . 285 50 50 PRO CA C 68.629 . . 286 50 50 PRO CB C 31.650 . . 287 51 51 VAL H H 8.270 . . 288 51 51 VAL HA H 3.750 . . 289 51 51 VAL C C 178.045 . . 290 51 51 VAL CA C 66.121 . . 291 51 51 VAL CB C 31.184 . . 292 51 51 VAL N N 114.825 . . 293 52 52 LYS H H 7.147 . . 294 52 52 LYS HA H 4.263 . . 295 52 52 LYS C C 177.959 . . 296 52 52 LYS CA C 57.283 . . 297 52 52 LYS CB C 32.453 . . 298 52 52 LYS N N 121.872 . . 299 53 53 MET H H 9.004 . . 300 53 53 MET HA H 4.325 . . 301 53 53 MET C C 177.406 . . 302 53 53 MET CA C 57.392 . . 303 53 53 MET CB C 34.961 . . 304 53 53 MET N N 119.231 . . 305 54 54 ALA H H 8.393 . . 306 54 54 ALA HA H 3.922 . . 307 54 54 ALA C C 178.746 . . 308 54 54 ALA CA C 56.249 . . 309 54 54 ALA CB C 18.339 . . 310 54 54 ALA N N 120.300 . . 311 55 55 THR H H 7.743 . . 312 55 55 THR HA H 4.013 . . 313 55 55 THR C C 177.545 . . 314 55 55 THR CA C 66.689 . . 315 55 55 THR CB C 68.866 . . 316 55 55 THR N N 113.181 . . 317 56 56 LEU H H 9.132 . . 318 56 56 LEU HA H 4.106 . . 319 56 56 LEU C C 178.518 . . 320 56 56 LEU CA C 58.574 . . 321 56 56 LEU CB C 42.961 . . 322 56 56 LEU N N 125.218 . . 323 57 57 LEU H H 8.142 . . 324 57 57 LEU HA H 4.037 . . 325 57 57 LEU C C 178.360 . . 326 57 57 LEU CA C 59.127 . . 327 57 57 LEU CB C 42.883 . . 328 57 57 LEU N N 117.386 . . 329 58 58 VAL H H 7.701 . . 330 58 58 VAL HA H 3.422 . . 331 58 58 VAL C C 179.399 . . 332 58 58 VAL CA C 66.869 . . 333 58 58 VAL CB C 31.833 . . 334 58 58 VAL N N 116.889 . . 335 59 59 THR H H 8.796 . . 336 59 59 THR HA H 3.860 . . 337 59 59 THR C C 175.999 . . 338 59 59 THR CA C 66.993 . . 339 59 59 THR CB C 69.256 . . 340 59 59 THR N N 118.118 . . 341 60 60 TYR H H 8.316 . . 342 60 60 TYR HA H 3.899 . . 343 60 60 TYR C C 178.160 . . 344 60 60 TYR CA C 62.158 . . 345 60 60 TYR CB C 37.513 . . 346 60 60 TYR N N 117.573 . . 347 61 61 TYR H H 7.793 . . 348 61 61 TYR HA H 4.987 . . 349 61 61 TYR C C 177.330 . . 350 61 61 TYR CA C 57.707 . . 351 61 61 TYR CB C 40.357 . . 352 61 61 TYR N N 114.180 . . 353 62 62 GLY H H 8.134 . . 354 62 62 GLY HA2 H 4.024 . . 355 62 62 GLY HA3 H 4.576 . . 356 62 62 GLY C C 172.551 . . 357 62 62 GLY CA C 44.524 . . 358 62 62 GLY N N 110.300 . . 359 63 63 GLU H H 8.815 . . 360 63 63 GLU HA H 3.820 . . 361 63 63 GLU C C 176.979 . . 362 63 63 GLU CA C 61.526 . . 363 63 63 GLU CB C 30.306 . . 364 63 63 GLU N N 118.695 . . 365 64 64 GLU H H 8.519 . . 366 64 64 GLU HA H 4.012 . . 367 64 64 GLU C C 179.544 . . 368 64 64 GLU CA C 60.434 . . 369 64 64 GLU CB C 29.045 . . 370 64 64 GLU N N 117.134 . . 371 65 65 TYR H H 9.436 . . 372 65 65 TYR HA H 4.431 . . 373 65 65 TYR C C 176.792 . . 374 65 65 TYR CA C 60.269 . . 375 65 65 TYR CB C 36.922 . . 376 65 65 TYR N N 121.029 . . 377 66 66 ALA H H 8.387 . . 378 66 66 ALA HA H 3.786 . . 379 66 66 ALA C C 181.073 . . 380 66 66 ALA CA C 56.306 . . 381 66 66 ALA CB C 19.416 . . 382 66 66 ALA N N 119.623 . . 383 67 67 VAL H H 7.928 . . 384 67 67 VAL HA H 3.481 . . 385 67 67 VAL C C 172.917 . . 386 67 67 VAL CA C 67.618 . . 387 67 67 VAL CB C 31.571 . . 388 67 67 VAL N N 118.409 . . 389 68 68 GLN H H 7.688 . . 390 68 68 GLN HA H 3.852 . . 391 68 68 GLN C C 178.836 . . 392 68 68 GLN CA C 59.954 . . 393 68 68 GLN CB C 28.368 . . 394 68 68 GLN N N 119.405 . . 395 69 69 LEU H H 8.819 . . 396 69 69 LEU HA H 3.852 . . 397 69 69 LEU C C 178.225 . . 398 69 69 LEU CA C 57.632 . . 399 69 69 LEU CB C 42.122 . . 400 69 69 LEU N N 121.196 . . 401 70 70 THR H H 7.755 . . 402 70 70 THR HA H 4.267 . . 403 70 70 THR C C 176.497 . . 404 70 70 THR CA C 67.559 . . 405 70 70 THR CB C 69.233 . . 406 70 70 THR N N 116.497 . . 407 71 71 LEU H H 8.573 . . 408 71 71 LEU HA H 3.862 . . 409 71 71 LEU C C 178.336 . . 410 71 71 LEU CA C 59.098 . . 411 71 71 LEU CB C 41.820 . . 412 71 71 LEU N N 120.921 . . 413 72 72 GLN H H 7.681 . . 414 72 72 GLN HA H 3.936 . . 415 72 72 GLN C C 179.607 . . 416 72 72 GLN CA C 59.338 . . 417 72 72 GLN CB C 28.570 . . 418 72 72 GLN N N 118.169 . . 419 73 73 VAL H H 8.384 . . 420 73 73 VAL HA H 3.446 . . 421 73 73 VAL C C 178.010 . . 422 73 73 VAL CA C 66.980 . . 423 73 73 VAL CB C 31.037 . . 424 73 73 VAL N N 121.435 . . 425 74 74 LEU H H 9.006 . . 426 74 74 LEU HA H 4.027 . . 427 74 74 LEU C C 179.874 . . 428 74 74 LEU CA C 58.021 . . 429 74 74 LEU CB C 42.395 . . 430 74 74 LEU N N 118.208 . . 431 75 75 ARG H H 8.125 . . 432 75 75 ARG HA H 3.700 . . 433 75 75 ARG CA C 60.595 . . 434 75 75 ARG CB C 29.481 . . 435 76 76 ALA H H 7.828 . . 436 76 76 ALA HA H 4.289 . . 437 76 76 ALA C C 179.339 . . 438 76 76 ALA CA C 54.515 . . 439 76 76 ALA CB C 18.916 . . 440 76 76 ALA N N 122.728 . . 441 77 77 ILE H H 7.646 . . 442 77 77 ILE HA H 4.716 . . 443 77 77 ILE C C 175.218 . . 444 77 77 ILE CA C 60.952 . . 445 77 77 ILE CB C 37.509 . . 446 77 77 ILE N N 110.172 . . 447 78 78 ASN H H 7.956 . . 448 78 78 ASN HA H 4.411 . . 449 78 78 ASN C C 175.107 . . 450 78 78 ASN CA C 54.833 . . 451 78 78 ASN CB C 36.877 . . 452 78 78 ASN N N 117.628 . . 453 79 79 GLN H H 8.335 . . 454 79 79 GLN HA H 4.699 . . 455 79 79 GLN C C 176.158 . . 456 79 79 GLN CA C 53.429 . . 457 79 79 GLN CB C 26.207 . . 458 79 79 GLN N N 119.711 . . 459 80 80 ARG H H 7.645 . . 460 80 80 ARG HA H 3.767 . . 461 80 80 ARG C C 178.586 . . 462 80 80 ARG CA C 60.257 . . 463 80 80 ARG CB C 30.314 . . 464 80 80 ARG N N 118.836 . . 465 81 81 LEU H H 8.332 . . 466 81 81 LEU HA H 4.162 . . 467 81 81 LEU C C 179.891 . . 468 81 81 LEU CA C 58.356 . . 469 81 81 LEU CB C 40.853 . . 470 81 81 LEU N N 121.013 . . 471 82 82 LEU H H 8.089 . . 472 82 82 LEU HA H 4.136 . . 473 82 82 LEU C C 179.681 . . 474 82 82 LEU CA C 57.988 . . 475 82 82 LEU CB C 42.001 . . 476 82 82 LEU N N 120.222 . . 477 83 83 ALA H H 7.890 . . 478 83 83 ALA HA H 3.955 . . 479 83 83 ALA C C 178.604 . . 480 83 83 ALA CA C 55.039 . . 481 83 83 ALA CB C 18.102 . . 482 83 83 ALA N N 119.943 . . 483 84 84 GLU H H 8.261 . . 484 84 84 GLU HA H 4.110 . . 485 84 84 GLU C C 179.204 . . 486 84 84 GLU CA C 59.348 . . 487 84 84 GLU CB C 29.294 . . 488 84 84 GLU N N 118.398 . . 489 85 85 GLU H H 8.018 . . 490 85 85 GLU HA H 3.981 . . 491 85 85 GLU C C 179.074 . . 492 85 85 GLU CA C 59.339 . . 493 85 85 GLU CB C 28.969 . . 494 85 85 GLU N N 119.626 . . 495 86 86 LEU H H 8.019 . . 496 86 86 LEU HA H 4.097 . . 497 86 86 LEU C C 177.446 . . 498 86 86 LEU CA C 57.543 . . 499 86 86 LEU CB C 40.012 . . 500 86 86 LEU N N 121.987 . . 501 87 87 HIS H H 8.833 . . 502 87 87 HIS HA H 4.112 . . 503 87 87 HIS C C 176.153 . . 504 87 87 HIS CA C 58.923 . . 505 87 87 HIS CB C 28.605 . . 506 87 87 HIS N N 118.221 . . 507 88 88 ARG H H 8.107 . . 508 88 88 ARG HA H 3.773 . . 509 88 88 ARG C C 178.311 . . 510 88 88 ARG CA C 59.500 . . 511 88 88 ARG CB C 27.596 . . 512 88 88 ARG N N 116.924 . . 513 89 89 ALA H H 7.539 . . 514 89 89 ALA HA H 3.939 . . 515 89 89 ALA C C 179.087 . . 516 89 89 ALA CA C 54.150 . . 517 89 89 ALA CB C 17.485 . . 518 89 89 ALA N N 120.454 . . 519 90 90 ALA H H 8.173 . . 520 90 90 ALA HA H 4.089 . . 521 90 90 ALA C C 179.250 . . 522 90 90 ALA CA C 54.111 . . 523 90 90 ALA CB C 18.551 . . 524 90 90 ALA N N 119.764 . . 525 91 91 ILE H H 7.612 . . 526 91 91 ILE HA H 3.910 . . 527 91 91 ILE C C 177.629 . . 528 91 91 ILE CA C 62.832 . . 529 91 91 ILE CB C 37.817 . . 530 91 91 ILE N N 117.709 . . 531 92 92 GLN H H 7.814 . . 532 92 92 GLN HA H 4.115 . . 533 92 92 GLN C C 177.345 . . 534 92 92 GLN CA C 57.658 . . 535 92 92 GLN CB C 28.487 . . 536 92 92 GLN N N 120.484 . . 537 93 93 LEU H H 7.819 . . 538 93 93 LEU HA H 4.220 . . 539 93 93 LEU C C 177.807 . . 540 93 93 LEU CA C 55.911 . . 541 93 93 LEU CB C 42.375 . . 542 93 93 LEU N N 119.719 . . 543 94 94 GLU H H 7.817 . . 544 94 94 GLU HA H 4.141 . . 545 94 94 GLU C C 176.590 . . 546 94 94 GLU CA C 56.992 . . 547 94 94 GLU CB C 29.465 . . 548 94 94 GLU N N 119.448 . . 549 95 95 HIS H H 8.271 . . 550 95 95 HIS HA H 4.633 . . 551 95 95 HIS C C 174.489 . . 552 95 95 HIS CA C 55.474 . . 553 95 95 HIS CB C 28.814 . . 554 95 95 HIS N N 118.240 . . 555 96 96 HIS H H 8.436 . . 556 96 96 HIS HA H 4.636 . . 557 96 96 HIS C C 174.245 . . 558 96 96 HIS CA C 55.638 . . 559 96 96 HIS CB C 28.979 . . 560 96 96 HIS N N 118.815 . . 561 97 97 HIS H H 8.591 . . 562 97 97 HIS HA H 4.677 . . 563 97 97 HIS C C 174.218 . . 564 97 97 HIS CA C 55.545 . . 565 97 97 HIS CB C 29.126 . . 566 97 97 HIS N N 119.516 . . 567 98 98 HIS H H 8.690 . . 568 98 98 HIS HA H 4.669 . . 569 98 98 HIS C C 173.992 . . 570 98 98 HIS CA C 55.696 . . 571 98 98 HIS CB C 29.366 . . 572 98 98 HIS N N 120.384 . . 573 99 99 HIS H H 8.620 . . 574 99 99 HIS HA H 4.628 . . 575 99 99 HIS C C 173.538 . . 576 99 99 HIS CA C 55.711 . . 577 99 99 HIS CB C 29.393 . . 578 99 99 HIS N N 120.617 . . 579 100 100 HIS H H 8.392 . . 580 100 100 HIS HA H 4.448 . . 581 100 100 HIS C C 178.848 . . 582 100 100 HIS CA C 57.465 . . 583 100 100 HIS CB C 29.817 . . 584 100 100 HIS N N 125.550 . . stop_ save_