data_25561 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and assembly of the mouse ASC filament by combined NMR spectroscopy and cryo-electron microscopy ; _BMRB_accession_number 25561 _BMRB_flat_file_name bmr25561.str _Entry_type original _Submission_date 2015-04-01 _Accession_date 2015-04-01 _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 Sborgi Lorenzo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 192 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 original BMRB . stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and assembly of the mouse ASC inflammasome by combined NMR spectroscopy and cryo-electron microscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26464513 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sborgi Lorenzo . . 2 Ravotti Francesco . . 3 Dandey Venkata P. . 4 Dick Mathias S. . 5 Mazur Adam . . 6 Reckel Sina . . 7 Chami Mohamed . . 8 Scherer Sebastian . . 9 Huber Matthias . . 10 Bockmann Anja . . 11 Egelman Edward H. . 12 Stahlberg Henning . . 13 Broz Petr . . 14 Meier Beat H. . 15 Hiller Sebastian . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 112 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13237 _Page_last 13242 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ASC PYD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ASC Pyrin domain' $ASC_PYD 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_ASC_PYD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ASC_PYD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; MGRARDAILDALENLSGDEL KKFKMKLLTVQLREGYGRIP RGALLQMDAIDLTDKLVSYY LESYGLELTMTVLRDMGLQE LAEQLQTTKEEGSGSLEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ARG 4 ALA 5 ARG 6 ASP 7 ALA 8 ILE 9 LEU 10 ASP 11 ALA 12 LEU 13 GLU 14 ASN 15 LEU 16 SER 17 GLY 18 ASP 19 GLU 20 LEU 21 LYS 22 LYS 23 PHE 24 LYS 25 MET 26 LYS 27 LEU 28 LEU 29 THR 30 VAL 31 GLN 32 LEU 33 ARG 34 GLU 35 GLY 36 TYR 37 GLY 38 ARG 39 ILE 40 PRO 41 ARG 42 GLY 43 ALA 44 LEU 45 LEU 46 GLN 47 MET 48 ASP 49 ALA 50 ILE 51 ASP 52 LEU 53 THR 54 ASP 55 LYS 56 LEU 57 VAL 58 SER 59 TYR 60 TYR 61 LEU 62 GLU 63 SER 64 TYR 65 GLY 66 LEU 67 GLU 68 LEU 69 THR 70 MET 71 THR 72 VAL 73 LEU 74 ARG 75 ASP 76 MET 77 GLY 78 LEU 79 GLN 80 GLU 81 LEU 82 ALA 83 GLU 84 GLN 85 LEU 86 GLN 87 THR 88 THR 89 LYS 90 GLU 91 GLU 92 GLY 93 SER 94 GLY 95 SER 96 LEU 97 GLU 98 HIS 99 HIS 100 HIS 101 HIS 102 HIS 103 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ASC_PYD Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $ASC_PYD 'recombinant technology' . Escherichia coli . pET28a 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 $ASC_PYD 0.3 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Ascend II' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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 3.7 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water C 13 protons ppm 0.00 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D C(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 'ASC Pyrin domain' _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 GLY H H 8.92 0.02 1 2 2 2 GLY CA C 43.4 0.3 1 3 2 2 GLY N N 112.6 0.3 1 4 3 3 ARG H H 8.79 0.02 1 5 3 3 ARG CA C 58.8 0.3 1 6 3 3 ARG CB C 30.4 0.3 1 7 3 3 ARG N N 121.1 0.3 1 8 4 4 ALA H H 8.60 0.02 1 9 4 4 ALA CA C 55.8 0.3 1 10 4 4 ALA CB C 19.1 0.3 1 11 4 4 ALA N N 122.5 0.3 1 12 5 5 ARG H H 8.09 0.02 1 13 5 5 ARG CA C 60.2 0.3 1 14 5 5 ARG CB C 29.8 0.3 1 15 5 5 ARG N N 117.7 0.3 1 16 6 6 ASP H H 7.66 0.02 1 17 6 6 ASP CA C 57.1 0.3 1 18 6 6 ASP CB C 39.6 0.3 1 19 6 6 ASP N N 117.1 0.3 1 20 7 7 ALA H H 7.94 0.02 1 21 7 7 ALA CA C 55.3 0.3 1 22 7 7 ALA CB C 19.0 0.3 1 23 7 7 ALA N N 122.9 0.3 1 24 8 8 ILE H H 8.18 0.02 1 25 8 8 ILE CA C 66.7 0.3 1 26 8 8 ILE CB C 39.1 0.3 1 27 8 8 ILE N N 119.5 0.3 1 28 9 9 LEU H H 8.03 0.02 1 29 9 9 LEU CA C 58.2 0.3 1 30 9 9 LEU CB C 41.7 0.3 1 31 9 9 LEU N N 119.1 0.3 1 32 10 10 ASP H H 7.96 0.02 1 33 10 10 ASP CA C 56.4 0.3 1 34 10 10 ASP CB C 38.9 0.3 1 35 10 10 ASP N N 115.6 0.3 1 36 11 11 ALA H H 7.71 0.02 1 37 11 11 ALA CA C 55.5 0.3 1 38 11 11 ALA CB C 18.1 0.3 1 39 11 11 ALA N N 120.4 0.3 1 40 12 12 LEU H H 8.39 0.02 1 41 12 12 LEU CA C 57.9 0.3 1 42 12 12 LEU CB C 41.5 0.3 1 43 12 12 LEU N N 115.1 0.3 1 44 13 13 GLU H H 8.69 0.02 1 45 13 13 GLU CA C 58.1 0.3 1 46 13 13 GLU CB C 28.2 0.3 1 47 13 13 GLU N N 116.7 0.3 1 48 14 14 ASN H H 7.32 0.02 1 49 14 14 ASN CA C 54.0 0.3 1 50 14 14 ASN CB C 40.4 0.3 1 51 14 14 ASN N N 116.1 0.3 1 52 15 15 LEU H H 7.00 0.02 1 53 15 15 LEU CA C 54.8 0.3 1 54 15 15 LEU CB C 41.5 0.3 1 55 15 15 LEU N N 119.2 0.3 1 56 16 16 SER H H 8.41 0.02 1 57 16 16 SER CA C 57.3 0.3 1 58 16 16 SER CB C 65.2 0.3 1 59 16 16 SER N N 118.3 0.3 1 60 17 17 GLY H H 9.03 0.02 1 61 17 17 GLY CA C 48.0 0.3 1 62 17 17 GLY N N 109.1 0.3 1 63 18 18 ASP H H 8.61 0.02 1 64 18 18 ASP CA C 57.2 0.3 1 65 18 18 ASP CB C 40.8 0.3 1 66 18 18 ASP N N 121.0 0.3 1 67 19 19 GLU H H 7.77 0.02 1 68 19 19 GLU CA C 58.6 0.3 1 69 19 19 GLU CB C 29.9 0.3 1 70 19 19 GLU N N 119.5 0.3 1 71 20 20 LEU H H 9.02 0.02 1 72 20 20 LEU CA C 58.4 0.3 1 73 20 20 LEU CB C 40.8 0.3 1 74 20 20 LEU N N 122.2 0.3 1 75 21 21 LYS H H 7.63 0.02 1 76 21 21 LYS CA C 60.7 0.3 1 77 21 21 LYS CB C 32.3 0.3 1 78 21 21 LYS N N 118.8 0.3 1 79 22 22 LYS H H 7.63 0.02 1 80 22 22 LYS CA C 60.1 0.3 1 81 22 22 LYS CB C 32.9 0.3 1 82 22 22 LYS N N 119.2 0.3 1 83 23 23 PHE H H 8.73 0.02 1 84 23 23 PHE CA C 61.8 0.3 1 85 23 23 PHE CB C 39.8 0.3 1 86 23 23 PHE N N 122.6 0.3 1 87 24 24 LYS H H 8.16 0.02 1 88 24 24 LYS CA C 60.7 0.3 1 89 24 24 LYS CB C 33.4 0.3 1 90 24 24 LYS N N 117.1 0.3 1 91 25 25 MET H H 7.86 0.02 1 92 25 25 MET CA C 58.0 0.3 1 93 25 25 MET CB C 31.8 0.3 1 94 25 25 MET N N 114.2 0.3 1 95 26 26 LYS H H 8.06 0.02 1 96 26 26 LYS CA C 57.7 0.3 1 97 26 26 LYS CB C 32.0 0.3 1 98 26 26 LYS N N 120.3 0.3 1 99 27 27 LEU H H 7.90 0.02 1 100 27 27 LEU CA C 57.3 0.3 1 101 27 27 LEU CB C 41.4 0.3 1 102 27 27 LEU N N 120.6 0.3 1 103 28 28 LEU H H 7.32 0.02 1 104 28 28 LEU CA C 56.9 0.3 1 105 28 28 LEU CB C 42.4 0.3 1 106 28 28 LEU N N 116.1 0.3 1 107 29 29 THR H H 7.33 0.02 1 108 29 29 THR CA C 61.7 0.3 1 109 29 29 THR CB C 71.0 0.3 1 110 29 29 THR N N 105.9 0.3 1 111 30 30 VAL H H 7.82 0.02 1 112 30 30 VAL CA C 62.2 0.3 1 113 30 30 VAL CB C 32.0 0.3 1 114 30 30 VAL N N 123.4 0.3 1 115 31 31 GLN H H 8.41 0.02 1 116 31 31 GLN CA C 57.2 0.3 1 117 31 31 GLN CB C 28.7 0.3 1 118 31 31 GLN N N 126.3 0.3 1 119 32 32 LEU H H 8.37 0.02 1 120 32 32 LEU CA C 53.3 0.3 1 121 32 32 LEU CB C 45.8 0.3 1 122 32 32 LEU N N 126.1 0.3 1 123 33 33 ARG H H 7.66 0.02 1 124 33 33 ARG CA C 56.8 0.3 1 125 33 33 ARG CB C 32.1 0.3 1 126 33 33 ARG N N 121.6 0.3 1 127 34 34 GLU H H 8.49 0.02 1 128 34 34 GLU CA C 58.0 0.3 1 129 34 34 GLU CB C 28.7 0.3 1 130 34 34 GLU N N 122.3 0.3 1 131 35 35 GLY H H 8.73 0.02 1 132 35 35 GLY CA C 45.0 0.3 1 133 35 35 GLY N N 111.4 0.3 1 134 36 36 TYR H H 7.42 0.02 1 135 36 36 TYR CA C 58.4 0.3 1 136 36 36 TYR CB C 41.2 0.3 1 137 36 36 TYR N N 118.0 0.3 1 138 37 37 GLY H H 9.03 0.02 1 139 37 37 GLY CA C 44.0 0.3 1 140 37 37 GLY N N 109.2 0.3 1 141 38 38 ARG H H 8.47 0.02 1 142 38 38 ARG CA C 54.2 0.3 1 143 38 38 ARG CB C 31.8 0.3 1 144 38 38 ARG N N 118.6 0.3 1 145 39 39 ILE H H 8.24 0.02 1 146 39 39 ILE CA C 60.3 0.3 1 147 39 39 ILE CB C 39.0 0.3 1 148 39 39 ILE N N 128.7 0.3 1 149 41 41 ARG H H 8.33 0.02 1 150 41 41 ARG CA C 60.4 0.3 1 151 41 41 ARG CB C 30.9 0.3 1 152 41 41 ARG N N 124.2 0.3 1 153 42 42 GLY H H 8.78 0.02 1 154 42 42 GLY CA C 47.2 0.3 1 155 42 42 GLY N N 105.1 0.3 1 156 43 43 ALA H H 7.19 0.02 1 157 43 43 ALA CA C 53.9 0.3 1 158 43 43 ALA CB C 18.7 0.3 1 159 43 43 ALA N N 121.9 0.3 1 160 44 44 LEU H H 8.00 0.02 1 161 44 44 LEU CA C 57.6 0.3 1 162 44 44 LEU CB C 43.2 0.3 1 163 44 44 LEU N N 118.2 0.3 1 164 45 45 LEU H H 7.91 0.02 1 165 45 45 LEU CA C 58.7 0.3 1 166 45 45 LEU CB C 41.4 0.3 1 167 45 45 LEU N N 116.0 0.3 1 168 46 46 GLN H H 7.53 0.02 1 169 46 46 GLN CA C 55.9 0.3 1 170 46 46 GLN CB C 29.7 0.3 1 171 46 46 GLN N N 115.0 0.3 1 172 47 47 MET H H 7.22 0.02 1 173 47 47 MET CA C 58.4 0.3 1 174 47 47 MET CB C 34.9 0.3 1 175 47 47 MET N N 117.9 0.3 1 176 48 48 ASP H H 8.67 0.02 1 177 48 48 ASP CA C 51.3 0.3 1 178 48 48 ASP CB C 39.1 0.3 1 179 48 48 ASP N N 121.9 0.3 1 180 49 49 ALA H H 8.63 0.02 1 181 49 49 ALA CA C 56.6 0.3 1 182 49 49 ALA CB C 18.4 0.3 1 183 49 49 ALA N N 118.4 0.3 1 184 50 50 ILE H H 7.73 0.02 1 185 50 50 ILE CA C 65.7 0.3 1 186 50 50 ILE CB C 38.2 0.3 1 187 50 50 ILE N N 119.9 0.3 1 188 51 51 ASP H H 8.12 0.02 1 189 51 51 ASP CA C 57.1 0.3 1 190 51 51 ASP CB C 39.6 0.3 1 191 51 51 ASP N N 119.8 0.3 1 192 52 52 LEU H H 8.73 0.02 1 193 52 52 LEU CA C 58.0 0.3 1 194 52 52 LEU CB C 42.2 0.3 1 195 52 52 LEU N N 120.5 0.3 1 196 53 53 THR H H 7.90 0.02 1 197 53 53 THR CA C 69.2 0.3 1 198 53 53 THR CB C 68.3 0.3 1 199 53 53 THR N N 117.6 0.3 1 200 54 54 ASP H H 7.78 0.02 1 201 54 54 ASP CA C 57.1 0.3 1 202 54 54 ASP CB C 39.0 0.3 1 203 54 54 ASP N N 118.1 0.3 1 204 55 55 LYS H H 8.40 0.02 1 205 55 55 LYS CA C 58.0 0.3 1 206 55 55 LYS CB C 31.6 0.3 1 207 55 55 LYS N N 122.5 0.3 1 208 56 56 LEU H H 8.98 0.02 1 209 56 56 LEU CA C 58.9 0.3 1 210 56 56 LEU CB C 42.8 0.3 1 211 56 56 LEU N N 120.8 0.3 1 212 57 57 VAL H H 7.95 0.02 1 213 57 57 VAL CA C 66.3 0.3 1 214 57 57 VAL CB C 31.5 0.3 1 215 57 57 VAL N N 115.0 0.3 1 216 58 58 SER H H 8.26 0.02 1 217 58 58 SER CA C 61.7 0.3 1 218 58 58 SER CB C 63.5 0.3 1 219 58 58 SER N N 117.2 0.3 1 220 59 59 TYR H H 8.44 0.02 1 221 59 59 TYR CA C 61.5 0.3 1 222 59 59 TYR CB C 38.1 0.3 1 223 59 59 TYR N N 119.4 0.3 1 224 60 60 TYR H H 7.95 0.02 1 225 60 60 TYR CA C 58.6 0.3 1 226 60 60 TYR CB C 39.0 0.3 1 227 60 60 TYR N N 116.0 0.3 1 228 61 61 LEU H H 7.45 0.02 1 229 61 61 LEU CA C 57.4 0.3 1 230 61 61 LEU CB C 40.9 0.3 1 231 61 61 LEU N N 111.9 0.3 1 232 62 62 GLU H H 8.32 0.02 1 233 62 62 GLU CA C 61.8 0.3 1 234 62 62 GLU CB C 29.7 0.3 1 235 62 62 GLU N N 116.3 0.3 1 236 63 63 SER H H 8.13 0.02 1 237 63 63 SER CA C 61.5 0.3 1 238 63 63 SER CB C 62.4 0.3 1 239 63 63 SER N N 111.4 0.3 1 240 64 64 TYR H H 8.40 0.02 1 241 64 64 TYR CA C 58.5 0.3 1 242 64 64 TYR CB C 36.1 0.3 1 243 64 64 TYR N N 123.0 0.3 1 244 65 65 GLY H H 8.04 0.02 1 245 65 65 GLY CA C 47.8 0.3 1 246 65 65 GLY N N 108.1 0.3 1 247 66 66 LEU H H 7.81 0.02 1 248 66 66 LEU CA C 59.4 0.3 1 249 66 66 LEU CB C 42.1 0.3 1 250 66 66 LEU N N 123.9 0.3 1 251 67 67 GLU H H 7.60 0.02 1 252 67 67 GLU CA C 59.9 0.3 1 253 67 67 GLU CB C 29.0 0.3 1 254 67 67 GLU N N 120.3 0.3 1 255 68 68 LEU H H 9.11 0.02 1 256 68 68 LEU CA C 58.1 0.3 1 257 68 68 LEU CB C 42.3 0.3 1 258 68 68 LEU N N 122.5 0.3 1 259 69 69 THR H H 7.62 0.02 1 260 69 69 THR CA C 69.2 0.3 1 261 69 69 THR CB C 68.3 0.3 1 262 69 69 THR N N 115.9 0.3 1 263 70 70 MET H H 8.33 0.02 1 264 70 70 MET CA C 60.8 0.3 1 265 70 70 MET CB C 33.6 0.3 1 266 70 70 MET N N 119.0 0.3 1 267 71 71 THR H H 8.25 0.02 1 268 71 71 THR CA C 67.4 0.3 1 269 71 71 THR CB C 69.0 0.3 1 270 71 71 THR N N 116.9 0.3 1 271 72 72 VAL H H 8.31 0.02 1 272 72 72 VAL CA C 67.9 0.3 1 273 72 72 VAL CB C 31.3 0.3 1 274 72 72 VAL N N 122.2 0.3 1 275 73 73 LEU H H 8.33 0.02 1 276 73 73 LEU CA C 58.7 0.3 1 277 73 73 LEU CB C 41.6 0.3 1 278 73 73 LEU N N 117.9 0.3 1 279 74 74 ARG H H 8.38 0.02 1 280 74 74 ARG CA C 60.9 0.3 1 281 74 74 ARG CB C 29.8 0.3 1 282 74 74 ARG N N 118.9 0.3 1 283 75 75 ASP H H 8.31 0.02 1 284 75 75 ASP CA C 56.3 0.3 1 285 75 75 ASP CB C 38.8 0.3 1 286 75 75 ASP N N 121.5 0.3 1 287 76 76 MET H H 7.90 0.02 1 288 76 76 MET CA C 57.0 0.3 1 289 76 76 MET CB C 35.4 0.3 1 290 76 76 MET N N 116.9 0.3 1 291 77 77 GLY H H 7.91 0.02 1 292 77 77 GLY CA C 45.8 0.3 1 293 77 77 GLY N N 107.3 0.3 1 294 78 78 LEU H H 8.06 0.02 1 295 78 78 LEU CA C 53.2 0.3 1 296 78 78 LEU CB C 39.3 0.3 1 297 78 78 LEU N N 124.2 0.3 1 298 79 79 GLN H H 7.81 0.02 1 299 79 79 GLN CA C 59.8 0.3 1 300 79 79 GLN CB C 28.3 0.3 1 301 79 79 GLN N N 119.3 0.3 1 302 80 80 GLU H H 8.62 0.02 1 303 80 80 GLU CB C 27.5 0.3 1 304 80 80 GLU N N 119.2 0.3 1 305 81 81 LEU H H 7.70 0.02 1 306 81 81 LEU CA C 57.3 0.3 1 307 81 81 LEU CB C 42.6 0.3 1 308 81 81 LEU N N 120.4 0.3 1 309 82 82 ALA H H 7.77 0.02 1 310 82 82 ALA CA C 55.6 0.3 1 311 82 82 ALA CB C 18.9 0.3 1 312 82 82 ALA N N 119.7 0.3 1 313 83 83 GLU H H 8.17 0.02 1 314 83 83 GLU CA C 58.6 0.3 1 315 83 83 GLU CB C 28.1 0.3 1 316 83 83 GLU N N 116.6 0.3 1 317 84 84 GLN CA C 58.5 0.3 1 318 84 84 GLN CB C 28.5 0.3 1 319 85 85 LEU H H 7.58 0.02 1 320 85 85 LEU CA C 57.6 0.3 1 321 85 85 LEU CB C 41.6 0.3 1 322 85 85 LEU N N 120.2 0.3 1 323 86 86 GLN H H 7.87 0.02 1 324 86 86 GLN CA C 58.4 0.3 1 325 86 86 GLN CB C 28.9 0.3 1 326 86 86 GLN N N 119.9 0.3 1 327 87 87 THR H H 7.96 0.02 1 328 87 87 THR CA C 64.7 0.3 1 329 87 87 THR CB C 69.6 0.3 1 330 87 87 THR N N 113.5 0.3 1 331 88 88 THR H H 7.79 0.02 1 332 88 88 THR CA C 64.9 0.3 1 333 88 88 THR CB C 69.6 0.3 1 334 88 88 THR N N 117.0 0.3 1 335 89 89 LYS H H 8.09 0.02 1 336 89 89 LYS CA C 58.0 0.3 1 337 89 89 LYS CB C 32.9 0.3 1 338 89 89 LYS N N 123.1 0.3 1 339 90 90 GLU H H 8.12 0.02 1 340 90 90 GLU CA C 56.9 0.3 1 341 90 90 GLU CB C 29.2 0.3 1 342 90 90 GLU N N 119.3 0.3 1 343 91 91 GLU H H 8.15 0.02 1 344 91 91 GLU CA C 56.8 0.3 1 345 91 91 GLU CB C 29.3 0.3 1 346 91 91 GLU N N 120.3 0.3 1 347 92 92 GLY H H 8.23 0.02 1 348 92 92 GLY CA C 45.7 0.3 1 349 92 92 GLY N N 109.1 0.3 1 350 93 93 SER H H 8.22 0.02 1 351 93 93 SER CA C 58.9 0.3 1 352 93 93 SER CB C 64.1 0.3 1 353 93 93 SER N N 115.7 0.3 1 354 94 94 GLY H H 8.46 0.02 1 355 94 94 GLY CA C 45.8 0.3 1 356 94 94 GLY N N 110.9 0.3 1 357 95 95 SER H H 8.12 0.02 1 358 95 95 SER CA C 58.8 0.3 1 359 95 95 SER CB C 64.1 0.3 1 360 95 95 SER N N 115.6 0.3 1 361 96 96 LEU H H 8.18 0.02 1 362 96 96 LEU CA C 55.7 0.3 1 363 96 96 LEU CB C 42.3 0.3 1 364 96 96 LEU N N 123.5 0.3 1 365 97 97 GLU H H 8.05 0.02 1 366 97 97 GLU CA C 56.5 0.3 1 367 97 97 GLU CB C 29.3 0.3 1 368 97 97 GLU N N 119.8 0.3 1 369 98 98 HIS H H 8.33 0.02 1 370 98 98 HIS CA C 55.3 0.3 1 371 98 98 HIS CB C 29.0 0.3 1 372 98 98 HIS N N 118.6 0.3 1 373 99 99 HIS H H 8.44 0.02 1 374 99 99 HIS CA C 55.5 0.3 1 375 99 99 HIS CB C 29.0 0.3 1 376 99 99 HIS N N 118.8 0.3 1 377 100 100 HIS H H 8.58 0.02 1 378 100 100 HIS CA C 55.5 0.3 1 379 100 100 HIS CB C 29.2 0.3 1 380 100 100 HIS N N 119.5 0.3 1 381 101 101 HIS H H 8.63 0.02 1 382 101 101 HIS CA C 55.4 0.3 1 383 101 101 HIS CB C 29.3 0.3 1 384 101 101 HIS N N 120.3 0.3 1 385 102 102 HIS H H 8.52 0.02 1 386 102 102 HIS CA C 55.6 0.3 1 387 102 102 HIS CB C 29.5 0.3 1 388 102 102 HIS N N 120.5 0.3 1 389 103 103 HIS H H 8.36 0.02 1 390 103 103 HIS CA C 57.2 0.3 1 391 103 103 HIS CB C 29.6 0.3 1 392 103 103 HIS N N 125.5 0.3 1 stop_ save_