data_26550 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific solid-state NMR assignments of the mouse ASC PYRIN domain in its filament form ; _BMRB_accession_number 26550 _BMRB_flat_file_name bmr26550.str _Entry_type original _Submission_date 2015-03-31 _Accession_date 2015-03-31 _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 Ravotti Francesco . . 2 Sborgi Lorenzo . . 3 Cadalbert Riccardo . . 4 Huber Matthias . . 5 Hiller Sebastian . . 6 Meier Beat H. . 7 Boeckmann Anja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 395 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-12 update BMRB 'update entry citation' 2015-10-12 original author 'original release' stop_ _Original_release_date 2015-10-12 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 'Mouse ASC PYD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mouse ASC PYD' $Mouse_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_Mouse_ASC_PYD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mouse_ASC_PYD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; MGRARDAILDALENLSGDEL KKFKMKLLTVQLREGYGRIP RGALLQMDAIDLTDKLVSYY LESYGLELTMTVLRDMGLQE LAEQLQTTKEE ; 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 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 $Mouse_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 $Mouse_ASC_PYD 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mouse_ASC_PYD 20 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . CCPN . . 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 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_NCACX_1 _Saveframe_category NMR_applied_experiment _Experiment_name NCACX _Sample_label $sample_1 save_ save_NCOCX_2 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCX _Sample_label $sample_1 save_ save_NCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name NCACB _Sample_label $sample_1 save_ save_CANCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ save_CCC_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCC _Sample_label $sample_1 save_ save_NCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $sample_1 save_ save_NCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name NCO _Sample_label $sample_1 save_ save_20msDARR_8 _Saveframe_category NMR_applied_experiment _Experiment_name 20msDARR _Sample_label $sample_1 save_ save_N(CO)CACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name N(CO)CACB _Sample_label $sample_1 save_ save_CAN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name CAN(CO)CA _Sample_label $sample_1 save_ save_N(CA)CBCX_11 _Saveframe_category NMR_applied_experiment _Experiment_name N(CA)CBCX _Sample_label $sample_1 save_ save_100msPDSD_12 _Saveframe_category NMR_applied_experiment _Experiment_name 100msPDSD _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 pH 7.5 . pH pressure 1 . atm temperature 273 . 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 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 NCACX NCOCX NCACB CANCO CCC NCA NCO 20msDARR N(CO)CACB CAN(CO)CA N(CA)CBCX 100msPDSD 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 'Mouse ASC PYD' _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 3 3 ARG C C 177.610 0.000 1 2 4 4 ALA C C 179.543 0.046 1 3 4 4 ALA CA C 56.301 0.055 1 4 4 4 ALA CB C 18.606 0.051 1 5 4 4 ALA N N 126.084 0.171 1 6 5 5 ARG C C 177.439 0.145 1 7 5 5 ARG CA C 59.652 0.053 1 8 5 5 ARG CB C 30.675 0.054 1 9 5 5 ARG N N 113.848 0.155 1 10 6 6 ASP C C 177.989 0.062 1 11 6 6 ASP CA C 57.238 0.083 1 12 6 6 ASP CB C 40.768 0.119 1 13 6 6 ASP N N 114.786 0.161 1 14 7 7 ALA C C 180.164 0.070 1 15 7 7 ALA CA C 54.613 0.082 1 16 7 7 ALA CB C 19.000 0.106 1 17 7 7 ALA N N 121.826 0.128 1 18 8 8 ILE C C 176.876 0.100 1 19 8 8 ILE CA C 66.101 0.075 1 20 8 8 ILE CB C 38.374 0.043 1 21 8 8 ILE CG1 C 30.644 0.055 1 22 8 8 ILE CG2 C 17.574 0.043 1 23 8 8 ILE CD1 C 13.159 0.068 1 24 8 8 ILE N N 119.666 0.145 1 25 9 9 LEU C C 177.692 0.065 1 26 9 9 LEU CA C 58.044 0.071 1 27 9 9 LEU CB C 39.998 0.077 1 28 9 9 LEU CG C 26.870 0.042 1 29 9 9 LEU CD1 C 26.296 0.112 2 30 9 9 LEU CD2 C 24.142 0.046 2 31 9 9 LEU N N 119.932 0.070 1 32 10 10 ASP C C 178.074 0.016 1 33 10 10 ASP CA C 57.093 0.089 1 34 10 10 ASP CB C 42.326 0.019 1 35 10 10 ASP CG C 179.517 0.041 1 36 10 10 ASP N N 116.100 0.069 1 37 11 11 ALA C C 179.425 0.035 1 38 11 11 ALA CA C 54.979 0.093 1 39 11 11 ALA CB C 17.781 0.081 1 40 11 11 ALA N N 119.025 0.072 1 41 12 12 LEU C C 181.254 0.043 1 42 12 12 LEU CA C 57.627 0.063 1 43 12 12 LEU CB C 41.106 0.099 1 44 12 12 LEU CG C 26.191 0.117 1 45 12 12 LEU CD1 C 20.663 0.055 2 46 12 12 LEU CD2 C 25.362 0.068 2 47 12 12 LEU N N 115.741 0.129 1 48 13 13 GLU C C 177.502 0.056 1 49 13 13 GLU CA C 58.359 0.073 1 50 13 13 GLU CB C 30.045 0.085 1 51 13 13 GLU CG C 37.459 0.084 1 52 13 13 GLU CD C 183.206 0.045 1 53 13 13 GLU N N 117.365 0.081 1 54 14 14 ASN C C 173.503 0.065 1 55 14 14 ASN CA C 54.163 0.121 1 56 14 14 ASN CB C 41.111 0.117 1 57 14 14 ASN N N 116.823 0.142 1 58 15 15 LEU C C 177.371 0.076 1 59 15 15 LEU CA C 54.116 0.068 1 60 15 15 LEU CB C 41.680 0.107 1 61 15 15 LEU CG C 26.017 0.110 1 62 15 15 LEU CD1 C 23.963 0.111 2 63 15 15 LEU CD2 C 26.276 0.071 2 64 15 15 LEU N N 120.591 0.107 1 65 16 16 SER C C 174.964 0.042 1 66 16 16 SER CA C 57.057 0.041 1 67 16 16 SER CB C 65.002 0.042 1 68 16 16 SER N N 117.170 0.076 1 69 17 17 GLY C C 177.274 0.028 1 70 17 17 GLY CA C 47.761 0.045 1 71 17 17 GLY N N 108.342 0.054 1 72 18 18 ASP C C 179.030 0.032 1 73 18 18 ASP CA C 56.916 0.062 1 74 18 18 ASP CB C 40.279 0.029 1 75 18 18 ASP CG C 179.602 0.011 1 76 18 18 ASP N N 121.121 0.107 1 77 19 19 GLU C C 178.561 0.046 1 78 19 19 GLU CA C 58.831 0.037 1 79 19 19 GLU CB C 30.209 0.056 1 80 19 19 GLU CG C 36.918 0.050 1 81 19 19 GLU CD C 181.904 0.070 1 82 19 19 GLU N N 121.965 0.115 1 83 20 20 LEU C C 178.252 0.049 1 84 20 20 LEU CA C 57.749 0.080 1 85 20 20 LEU CB C 40.484 0.083 1 86 20 20 LEU CG C 27.254 0.081 1 87 20 20 LEU CD1 C 25.548 0.073 2 88 20 20 LEU CD2 C 23.663 0.047 2 89 20 20 LEU N N 121.636 0.114 1 90 21 21 LYS C C 178.919 0.051 1 91 21 21 LYS CA C 60.600 0.052 1 92 21 21 LYS CB C 32.301 0.086 1 93 21 21 LYS CG C 25.971 0.099 1 94 21 21 LYS CD C 29.741 0.055 1 95 21 21 LYS CE C 41.715 0.087 1 96 21 21 LYS N N 118.544 0.047 1 97 21 21 LYS NZ N 34.232 0.000 1 98 22 22 LYS C C 176.112 0.047 1 99 22 22 LYS CA C 60.259 0.071 1 100 22 22 LYS CB C 32.727 0.095 1 101 22 22 LYS CG C 25.438 0.081 1 102 22 22 LYS CD C 30.289 0.056 1 103 22 22 LYS CE C 41.990 0.046 1 104 22 22 LYS N N 121.558 0.106 1 105 22 22 LYS NZ N 35.230 0.000 1 106 23 23 PHE C C 176.548 0.055 1 107 23 23 PHE CA C 61.417 0.066 1 108 23 23 PHE CB C 39.320 0.053 1 109 23 23 PHE CG C 138.128 0.062 1 110 23 23 PHE CD1 C 132.040 0.034 1 111 23 23 PHE CD2 C 132.040 0.034 1 112 23 23 PHE CE1 C 130.318 0.082 1 113 23 23 PHE CE2 C 130.318 0.082 1 114 23 23 PHE CZ C 128.578 0.052 1 115 23 23 PHE N N 121.903 0.095 1 116 24 24 LYS C C 178.029 0.061 1 117 24 24 LYS CA C 60.595 0.064 1 118 24 24 LYS CB C 32.682 0.093 1 119 24 24 LYS CG C 27.088 0.073 1 120 24 24 LYS CD C 30.209 0.110 1 121 24 24 LYS CE C 41.915 0.045 1 122 24 24 LYS N N 114.624 0.210 1 123 24 24 LYS NZ N 32.993 0.000 1 124 25 25 MET C C 179.502 0.062 1 125 25 25 MET CA C 58.787 0.065 1 126 25 25 MET CB C 32.110 0.100 1 127 25 25 MET CG C 31.522 0.080 1 128 25 25 MET N N 117.999 0.216 1 129 26 26 LYS C C 179.536 0.036 1 130 26 26 LYS CA C 57.296 0.133 1 131 26 26 LYS CB C 31.911 0.121 1 132 26 26 LYS CG C 25.456 0.094 1 133 26 26 LYS CD C 28.300 0.158 1 134 26 26 LYS CE C 42.209 0.052 1 135 26 26 LYS N N 118.664 0.129 1 136 26 26 LYS NZ N 32.564 0.000 1 137 27 27 LEU C C 178.821 0.028 1 138 27 27 LEU CA C 56.690 0.051 1 139 27 27 LEU CB C 40.279 0.070 1 140 27 27 LEU CG C 27.821 0.066 1 141 27 27 LEU CD1 C 25.794 0.074 2 142 27 27 LEU CD2 C 21.839 0.055 2 143 27 27 LEU N N 119.984 0.261 1 144 28 28 LEU C C 178.189 0.117 1 145 28 28 LEU CA C 56.023 0.073 1 146 28 28 LEU CB C 41.642 0.051 1 147 28 28 LEU CG C 25.927 0.069 1 148 28 28 LEU CD1 C 25.277 0.071 2 149 28 28 LEU CD2 C 22.770 0.067 2 150 28 28 LEU N N 117.076 0.101 1 151 29 29 THR C C 176.035 0.069 1 152 29 29 THR CA C 61.068 0.052 1 153 29 29 THR CB C 69.249 0.049 1 154 29 29 THR CG2 C 23.852 0.089 1 155 29 29 THR N N 107.938 0.204 1 156 30 30 VAL C C 174.030 0.046 1 157 30 30 VAL CA C 61.815 0.047 1 158 30 30 VAL CB C 31.237 0.056 1 159 30 30 VAL CG1 C 20.769 0.041 2 160 30 30 VAL CG2 C 19.276 0.059 2 161 30 30 VAL N N 125.063 0.067 1 162 31 31 GLN C C 175.091 0.107 1 163 31 31 GLN CA C 56.571 0.057 1 164 31 31 GLN CB C 28.190 0.064 1 165 31 31 GLN CG C 33.627 0.046 1 166 31 31 GLN CD C 180.285 0.056 1 167 31 31 GLN N N 127.229 0.096 1 168 32 32 LEU C C 178.092 0.070 1 169 32 32 LEU CA C 52.911 0.070 1 170 32 32 LEU CB C 45.362 0.054 1 171 32 32 LEU CG C 26.548 0.055 1 172 32 32 LEU CD1 C 24.041 0.054 2 173 32 32 LEU CD2 C 25.767 0.045 2 174 32 32 LEU N N 126.793 0.100 1 175 33 33 ARG C C 176.039 0.047 1 176 33 33 ARG CA C 56.353 0.040 1 177 33 33 ARG CB C 31.721 0.052 1 178 33 33 ARG CG C 27.690 0.053 1 179 33 33 ARG CD C 43.350 0.049 1 180 33 33 ARG CZ C 158.931 0.043 1 181 33 33 ARG N N 121.914 0.093 1 182 33 33 ARG NE N 84.596 0.054 1 183 34 34 GLU C C 177.161 0.028 1 184 34 34 GLU CA C 57.952 0.071 1 185 34 34 GLU CB C 29.532 0.053 1 186 34 34 GLU CG C 36.055 0.066 1 187 34 34 GLU CD C 183.781 0.031 1 188 34 34 GLU N N 122.880 0.068 1 189 35 35 GLY C C 173.831 0.032 1 190 35 35 GLY CA C 44.674 0.029 1 191 35 35 GLY N N 111.624 0.102 1 192 36 36 TYR C C 175.660 0.075 1 193 36 36 TYR CA C 58.029 0.056 1 194 36 36 TYR CB C 40.067 0.100 1 195 36 36 TYR CG C 131.457 0.134 1 196 36 36 TYR CD1 C 134.235 0.040 1 197 36 36 TYR CD2 C 134.235 0.040 1 198 36 36 TYR CE1 C 118.182 0.085 1 199 36 36 TYR CE2 C 118.182 0.085 1 200 36 36 TYR CZ C 157.803 0.000 1 201 36 36 TYR N N 117.510 0.067 1 202 37 37 GLY C C 171.366 0.067 1 203 37 37 GLY CA C 43.761 0.051 1 204 37 37 GLY N N 110.641 0.182 1 205 38 38 ARG C C 175.896 0.044 1 206 38 38 ARG CA C 53.714 0.092 1 207 38 38 ARG CB C 31.306 0.127 1 208 38 38 ARG CD C 42.142 0.020 1 209 38 38 ARG CZ C 159.551 0.028 1 210 38 38 ARG N N 120.225 0.110 1 211 39 39 ILE C C 173.461 0.037 1 212 39 39 ILE CA C 60.055 0.056 1 213 39 39 ILE CB C 38.372 0.046 1 214 39 39 ILE CG1 C 27.698 0.063 1 215 39 39 ILE CG2 C 17.210 0.037 1 216 39 39 ILE CD1 C 13.661 0.047 1 217 39 39 ILE N N 132.336 0.169 1 218 40 40 PRO C C 177.901 0.008 1 219 40 40 PRO CA C 62.384 0.072 1 220 40 40 PRO CB C 32.908 0.081 1 221 40 40 PRO CG C 27.545 0.068 1 222 40 40 PRO CD C 50.759 0.051 1 223 40 40 PRO N N 136.629 0.007 1 224 41 41 ARG C C 176.769 0.043 1 225 41 41 ARG CA C 59.797 0.063 1 226 41 41 ARG CB C 31.981 0.168 1 227 41 41 ARG CG C 28.371 0.072 1 228 41 41 ARG CD C 42.236 0.085 1 229 41 41 ARG CZ C 159.581 0.013 1 230 41 41 ARG N N 119.922 0.050 1 231 42 42 GLY C C 176.325 0.049 1 232 42 42 GLY CA C 48.180 0.060 1 233 42 42 GLY N N 102.505 0.061 1 234 43 43 ALA C C 179.950 0.040 1 235 43 43 ALA CA C 53.652 0.077 1 236 43 43 ALA CB C 18.190 0.052 1 237 43 43 ALA N N 121.822 0.069 1 238 44 44 LEU C C 179.706 0.064 1 239 44 44 LEU CA C 57.934 0.063 1 240 44 44 LEU CB C 43.022 0.033 1 241 44 44 LEU CG C 26.757 0.068 1 242 44 44 LEU CD1 C 24.217 0.000 2 243 44 44 LEU CD2 C 25.419 0.091 2 244 44 44 LEU N N 119.613 0.104 1 245 45 45 LEU C C 178.604 0.035 1 246 45 45 LEU CA C 57.752 0.065 1 247 45 45 LEU CB C 41.792 0.079 1 248 45 45 LEU CG C 26.303 0.082 1 249 45 45 LEU CD1 C 21.878 0.050 2 250 45 45 LEU CD2 C 25.675 0.131 2 251 45 45 LEU N N 115.714 0.191 1 252 46 46 GLN C C 176.325 0.077 1 253 46 46 GLN CA C 55.317 0.067 1 254 46 46 GLN CB C 30.107 0.061 1 255 46 46 GLN CG C 33.770 0.092 1 256 46 46 GLN CD C 180.296 0.002 1 257 46 46 GLN N N 113.721 0.058 1 258 47 47 MET C C 176.761 0.050 1 259 47 47 MET CA C 57.718 0.046 1 260 47 47 MET CB C 34.831 0.063 1 261 47 47 MET CG C 32.841 0.061 1 262 47 47 MET CE C 17.739 0.068 1 263 47 47 MET N N 118.394 0.060 1 264 48 48 ASP C C 175.780 0.042 1 265 48 48 ASP CA C 51.462 0.050 1 266 48 48 ASP CB C 40.967 0.044 1 267 48 48 ASP CG C 178.840 0.035 1 268 48 48 ASP N N 122.482 0.056 1 269 49 49 ALA C C 179.107 0.038 1 270 49 49 ALA CA C 55.601 0.089 1 271 49 49 ALA CB C 18.172 0.094 1 272 49 49 ALA N N 116.558 0.048 1 273 50 50 ILE C C 176.989 0.102 1 274 50 50 ILE CA C 65.263 0.066 1 275 50 50 ILE CB C 38.469 0.060 1 276 50 50 ILE CG1 C 29.760 0.059 1 277 50 50 ILE CG2 C 18.514 0.079 1 278 50 50 ILE CD1 C 15.113 0.057 1 279 50 50 ILE N N 120.465 0.044 1 280 51 51 ASP C C 179.483 0.071 1 281 51 51 ASP CA C 56.962 0.046 1 282 51 51 ASP CB C 41.149 0.072 1 283 51 51 ASP N N 119.477 0.065 1 284 52 52 LEU C C 177.156 0.060 1 285 52 52 LEU CA C 57.086 0.090 1 286 52 52 LEU CB C 42.373 0.089 1 287 52 52 LEU CG C 27.360 0.091 1 288 52 52 LEU CD1 C 26.656 0.072 2 289 52 52 LEU CD2 C 23.306 0.073 2 290 52 52 LEU N N 119.052 0.115 1 291 53 53 THR C C 175.325 0.036 1 292 53 53 THR CA C 68.365 0.096 1 293 53 53 THR CB C 68.124 0.107 1 294 53 53 THR CG2 C 23.369 0.084 1 295 53 53 THR N N 116.846 0.071 1 296 54 54 ASP C C 178.503 0.047 1 297 54 54 ASP CA C 57.360 0.084 1 298 54 54 ASP CB C 41.758 0.147 1 299 54 54 ASP N N 116.178 0.068 1 300 55 55 LYS C C 177.908 0.134 1 301 55 55 LYS CA C 57.276 0.109 1 302 55 55 LYS CB C 30.805 0.118 1 303 55 55 LYS CG C 24.168 0.134 1 304 55 55 LYS CD C 27.608 0.226 1 305 55 55 LYS CE C 41.108 0.083 1 306 55 55 LYS N N 118.613 0.145 1 307 55 55 LYS NZ N 32.905 0.000 1 308 56 56 LEU C C 178.928 0.089 1 309 56 56 LEU CA C 58.340 0.078 1 310 56 56 LEU CB C 42.763 0.061 1 311 56 56 LEU CG C 27.424 0.110 1 312 56 56 LEU CD1 C 23.498 0.057 2 313 56 56 LEU CD2 C 26.544 0.060 2 314 56 56 LEU N N 118.295 0.164 1 315 57 57 VAL C C 177.444 0.088 1 316 57 57 VAL CA C 65.686 0.060 1 317 57 57 VAL CB C 30.788 0.065 1 318 57 57 VAL CG1 C 24.124 0.059 2 319 57 57 VAL CG2 C 23.059 0.085 2 320 57 57 VAL N N 116.871 0.063 1 321 58 58 SER C C 176.381 0.058 1 322 58 58 SER CA C 62.312 0.067 1 323 58 58 SER CB C 62.766 0.067 1 324 58 58 SER N N 117.980 0.084 1 325 59 59 TYR C C 178.643 0.049 1 326 59 59 TYR CA C 58.857 0.054 1 327 59 59 TYR CB C 37.140 0.083 1 328 59 59 TYR CG C 131.918 0.090 1 329 59 59 TYR CD1 C 134.395 0.074 1 330 59 59 TYR CD2 C 134.395 0.074 1 331 59 59 TYR CE1 C 116.549 0.075 1 332 59 59 TYR CE2 C 116.549 0.075 1 333 59 59 TYR CZ C 156.657 0.004 1 334 59 59 TYR N N 121.660 0.114 1 335 60 60 TYR C C 175.457 0.024 1 336 60 60 TYR CA C 57.277 0.080 1 337 60 60 TYR CB C 37.981 0.078 1 338 60 60 TYR CG C 131.408 0.126 1 339 60 60 TYR CD1 C 134.190 0.002 1 340 60 60 TYR CD2 C 134.190 0.002 1 341 60 60 TYR CE1 C 117.926 0.016 1 342 60 60 TYR CE2 C 117.926 0.016 1 343 60 60 TYR CZ C 157.557 0.013 1 344 60 60 TYR N N 115.801 0.163 1 345 61 61 LEU C C 176.372 0.055 1 346 61 61 LEU CA C 57.057 0.121 1 347 61 61 LEU CB C 40.588 0.074 1 348 61 61 LEU CG C 29.254 0.058 1 349 61 61 LEU CD1 C 24.718 0.023 2 350 61 61 LEU CD2 C 25.899 0.073 2 351 61 61 LEU N N 111.414 0.223 1 352 62 62 GLU C C 177.894 0.152 1 353 62 62 GLU CA C 60.505 0.126 1 354 62 62 GLU CB C 30.192 0.091 1 355 62 62 GLU CG C 37.166 0.069 1 356 62 62 GLU CD C 179.600 0.105 1 357 62 62 GLU N N 114.791 0.128 1 358 63 63 SER C C 177.282 0.081 1 359 63 63 SER CA C 60.665 0.115 1 360 63 63 SER CB C 62.081 0.101 1 361 63 63 SER N N 110.617 0.093 1 362 64 64 TYR C C 176.815 0.068 1 363 64 64 TYR CA C 57.819 0.071 1 364 64 64 TYR CB C 35.104 0.107 1 365 64 64 TYR CG C 129.496 0.103 1 366 64 64 TYR CD1 C 132.322 0.000 1 367 64 64 TYR CD2 C 132.322 0.000 1 368 64 64 TYR CE1 C 117.864 0.059 1 369 64 64 TYR CE2 C 117.864 0.059 1 370 64 64 TYR CZ C 155.481 0.032 1 371 64 64 TYR N N 123.041 0.148 1 372 65 65 GLY C C 176.614 0.077 1 373 65 65 GLY CA C 47.676 0.060 1 374 65 65 GLY N N 108.926 0.117 1 375 66 66 LEU C C 177.813 0.112 1 376 66 66 LEU CA C 58.826 0.060 1 377 66 66 LEU CB C 42.345 0.084 1 378 66 66 LEU CG C 27.669 0.089 1 379 66 66 LEU CD1 C 26.514 0.050 1 380 66 66 LEU N N 122.608 0.158 1 381 67 67 GLU C C 179.376 0.057 1 382 67 67 GLU CA C 59.671 0.092 1 383 67 67 GLU CB C 30.030 0.046 1 384 67 67 GLU CG C 35.712 0.082 1 385 67 67 GLU CD C 182.840 0.037 1 386 67 67 GLU N N 119.910 0.097 1 387 68 68 LEU C C 178.261 0.123 1 388 68 68 LEU CA C 57.778 0.101 1 389 68 68 LEU CB C 41.805 0.116 1 390 68 68 LEU CG C 26.265 0.086 1 391 68 68 LEU CD1 C 23.801 0.111 2 392 68 68 LEU CD2 C 25.770 0.059 2 393 68 68 LEU N N 123.097 0.083 1 394 69 69 THR C C 176.215 0.054 1 395 69 69 THR CA C 68.503 0.087 1 396 69 69 THR CB C 67.700 0.095 1 397 69 69 THR CG2 C 21.225 0.056 1 398 69 69 THR N N 115.135 0.038 1 399 70 70 MET C C 177.026 0.039 1 400 70 70 MET CA C 60.677 0.054 1 401 70 70 MET CB C 33.591 0.107 1 402 70 70 MET CG C 32.611 0.048 1 403 70 70 MET N N 118.546 0.050 1 404 71 71 THR C C 176.665 0.118 1 405 71 71 THR CA C 66.862 0.079 1 406 71 71 THR CB C 68.722 0.083 1 407 71 71 THR CG2 C 20.760 0.036 1 408 71 71 THR N N 116.847 0.112 1 409 72 72 VAL C C 178.207 0.069 1 410 72 72 VAL CA C 66.549 0.057 1 411 72 72 VAL CB C 31.182 0.046 1 412 72 72 VAL CG1 C 23.377 0.071 2 413 72 72 VAL CG2 C 21.483 0.074 2 414 72 72 VAL N N 123.024 0.087 1 415 73 73 LEU C C 179.248 0.085 1 416 73 73 LEU CA C 58.263 0.080 1 417 73 73 LEU CB C 41.198 0.114 1 418 73 73 LEU CG C 26.829 0.110 1 419 73 73 LEU CD1 C 23.576 0.071 1 420 73 73 LEU N N 118.465 0.057 1 421 74 74 ARG C C 179.942 0.041 1 422 74 74 ARG CA C 60.600 0.056 1 423 74 74 ARG CB C 29.293 0.052 1 424 74 74 ARG CG C 26.676 0.003 1 425 74 74 ARG CD C 43.254 0.059 1 426 74 74 ARG CZ C 159.329 0.068 1 427 74 74 ARG N N 116.950 0.109 1 428 75 75 ASP C C 178.391 0.071 1 429 75 75 ASP CA C 56.816 0.083 1 430 75 75 ASP CB C 41.477 0.097 1 431 75 75 ASP CG C 179.782 0.000 1 432 75 75 ASP N N 121.764 0.060 1 433 76 76 MET C C 174.948 0.074 1 434 76 76 MET CA C 57.300 0.056 1 435 76 76 MET CB C 34.520 0.063 1 436 76 76 MET CG C 32.201 0.051 1 437 76 76 MET CE C 15.783 0.017 1 438 76 76 MET N N 116.139 0.144 1 439 77 77 GLY C C 173.403 0.049 1 440 77 77 GLY CA C 43.031 0.085 1 441 77 77 GLY N N 105.178 0.092 1 442 78 78 LEU C C 176.036 0.042 1 443 78 78 LEU CA C 53.075 0.047 1 444 78 78 LEU CB C 38.033 0.050 1 445 78 78 LEU CG C 26.663 0.063 1 446 78 78 LEU CD1 C 22.420 0.057 1 447 78 78 LEU N N 122.820 0.111 1 448 79 79 GLN C C 178.311 0.062 1 449 79 79 GLN CA C 57.592 0.076 1 450 79 79 GLN CB C 27.516 0.058 1 451 79 79 GLN CG C 32.952 0.074 1 452 79 79 GLN CD C 179.509 0.000 1 453 79 79 GLN N N 120.032 0.073 1 454 79 79 GLN NE2 N 109.844 0.018 1 455 80 80 GLU C C 179.682 0.006 1 456 80 80 GLU CA C 60.131 0.082 1 457 80 80 GLU CB C 30.240 0.050 1 458 80 80 GLU CG C 36.048 0.072 1 459 80 80 GLU CD C 183.272 0.042 1 460 80 80 GLU N N 121.099 0.161 1 461 81 81 LEU C C 179.296 0.116 1 462 81 81 LEU CA C 56.895 0.118 1 463 81 81 LEU CB C 42.890 0.139 1 464 81 81 LEU CG C 26.876 0.130 1 465 81 81 LEU CD1 C 23.434 0.070 2 466 81 81 LEU CD2 C 22.026 0.071 2 467 81 81 LEU N N 119.822 0.213 1 468 82 82 ALA C C 179.101 0.054 1 469 82 82 ALA CA C 55.909 0.073 1 470 82 82 ALA CB C 18.451 0.069 1 471 82 82 ALA N N 120.999 0.049 1 472 83 83 GLU C C 179.211 0.075 1 473 83 83 GLU CA C 58.756 0.074 1 474 83 83 GLU CB C 29.152 0.092 1 475 83 83 GLU CG C 36.661 0.069 1 476 83 83 GLU CD C 183.243 0.034 1 477 83 83 GLU N N 116.400 0.111 1 478 84 84 GLN C C 179.493 0.182 1 479 84 84 GLN CA C 58.700 0.073 1 480 84 84 GLN CB C 28.113 0.097 1 481 84 84 GLN CG C 33.505 0.088 1 482 84 84 GLN CD C 179.861 0.034 1 483 84 84 GLN N N 120.261 0.175 1 484 84 84 GLN NE2 N 110.857 0.000 1 stop_ save_