data_25510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of AIM2 PYD from Mus musculus ; _BMRB_accession_number 25510 _BMRB_flat_file_name bmr25510.str _Entry_type original _Submission_date 2015-03-01 _Accession_date 2015-03-01 _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 Hou Xianhui . . 2 Niu Xiaogang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 477 "13C chemical shifts" 378 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-29 update BMRB 'update entry citation' 2015-05-26 update BMRB 'update entry citation' 2015-04-21 original BMRB 'original release' stop_ _Original_release_date 2015-04-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR solution structure of AIM2 PYD domain from Mus musculus reveals a distinct 2-3 helix conformation from its human homologues ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25888795 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hou Xianhui . . 2 Niu Xiaogang . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and Biophysical Research Communications' _Journal_volume 461 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 396 _Page_last 400 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AIM2 PYD from Mus musculus' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AIM2 PYD' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10963.646 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MESEYREMLLLTGLDHITEE ELKRFKYFALTEFQIARSTL DVADRTELADHLIQSAGAAS AVTKAINIFQKLNYMHIANA LEEKKKEAERKLMTN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 SER 4 4 GLU 5 5 TYR 6 6 ARG 7 7 GLU 8 8 MET 9 9 LEU 10 10 LEU 11 11 LEU 12 12 THR 13 13 GLY 14 14 LEU 15 15 ASP 16 16 HIS 17 17 ILE 18 18 THR 19 19 GLU 20 20 GLU 21 21 GLU 22 22 LEU 23 23 LYS 24 24 ARG 25 25 PHE 26 26 LYS 27 27 TYR 28 28 PHE 29 29 ALA 30 30 LEU 31 31 THR 32 32 GLU 33 33 PHE 34 34 GLN 35 35 ILE 36 36 ALA 37 37 ARG 38 38 SER 39 39 THR 40 40 LEU 41 41 ASP 42 42 VAL 43 43 ALA 44 44 ASP 45 45 ARG 46 46 THR 47 47 GLU 48 48 LEU 49 49 ALA 50 50 ASP 51 51 HIS 52 52 LEU 53 53 ILE 54 54 GLN 55 55 SER 56 56 ALA 57 57 GLY 58 58 ALA 59 59 ALA 60 60 SER 61 61 ALA 62 62 VAL 63 63 THR 64 64 LYS 65 65 ALA 66 66 ILE 67 67 ASN 68 68 ILE 69 69 PHE 70 70 GLN 71 71 LYS 72 72 LEU 73 73 ASN 74 74 TYR 75 75 MET 76 76 HIS 77 77 ILE 78 78 ALA 79 79 ASN 80 80 ALA 81 81 LEU 82 82 GLU 83 83 GLU 84 84 LYS 85 85 LYS 86 86 LYS 87 87 GLU 88 88 ALA 89 89 GLU 90 90 ARG 91 91 LYS 92 92 LEU 93 93 MET 94 94 THR 95 95 ASN 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 $entity 'house 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 $entity '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 $entity 0.5 mM '[U-100% 13C; U-100% 15N]' NaAc/HAc 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M 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 DSS C 13 'methyl carbon' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl carbon' ppm 0 internal direct . . . 1 DSS N 15 'methyl carbon' ppm 0 internal 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' 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 'AIM2 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 1 1 MET HA H 4.327 0.018 1 2 1 1 MET HB3 H 2.106 0.017 2 3 1 1 MET HG2 H 2.544 0.017 2 4 1 1 MET HG3 H 2.597 0.033 2 5 1 1 MET HE H 3.069 0.021 1 6 1 1 MET H H 8.388 0.005 1 7 1 1 MET C C 174.443 0.000 1 8 1 1 MET CA C 57.539 0.084 1 9 1 1 MET CB C 32.299 0.097 1 10 1 1 MET CG C 32.200 0.087 1 11 1 1 MET N N 120.661 0.082 1 12 2 2 GLU H H 8.426 0.009 1 13 2 2 GLU HA H 4.020 0.016 1 14 2 2 GLU HB2 H 2.255 0.013 1 15 2 2 GLU HB3 H 2.129 0.021 1 16 2 2 GLU HG2 H 2.436 0.019 2 17 2 2 GLU C C 178.535 0.000 1 18 2 2 GLU CA C 60.749 0.077 1 19 2 2 GLU CB C 29.107 0.113 1 20 2 2 GLU CG C 36.452 0.060 1 21 2 2 GLU N N 119.768 0.031 1 22 3 3 SER H H 8.151 0.006 1 23 3 3 SER HA H 4.235 0.031 1 24 3 3 SER HB2 H 3.706 0.000 2 25 3 3 SER HB3 H 3.976 0.012 2 26 3 3 SER C C 176.578 0.000 1 27 3 3 SER CA C 61.448 0.124 1 28 3 3 SER CB C 62.746 0.060 1 29 3 3 SER N N 113.553 0.071 1 30 4 4 GLU H H 8.051 0.026 1 31 4 4 GLU HA H 4.077 0.009 1 32 4 4 GLU HB2 H 2.019 0.003 2 33 4 4 GLU HB3 H 1.833 0.015 2 34 4 4 GLU HG2 H 2.413 0.030 2 35 4 4 GLU CA C 59.416 0.043 1 36 4 4 GLU CB C 28.261 0.106 1 37 4 4 GLU CG C 34.818 0.097 1 38 4 4 GLU N N 122.599 0.065 1 39 5 5 TYR H H 8.339 0.019 1 40 5 5 TYR HA H 4.472 0.022 1 41 5 5 TYR HB2 H 3.000 0.013 1 42 5 5 TYR HD1 H 7.241 0.022 1 43 5 5 TYR HD2 H 7.241 0.022 1 44 5 5 TYR HE1 H 6.801 0.033 1 45 5 5 TYR HE2 H 6.801 0.033 1 46 5 5 TYR CA C 60.913 0.127 1 47 5 5 TYR CB C 37.953 0.036 1 48 5 5 TYR CD1 C 132.514 0.037 1 49 5 5 TYR CD2 C 132.514 0.037 1 50 5 5 TYR CE1 C 117.703 0.094 1 51 5 5 TYR CE2 C 117.703 0.094 1 52 5 5 TYR N N 119.991 0.050 1 53 6 6 ARG H H 8.202 0.028 1 54 6 6 ARG HA H 3.759 0.015 1 55 6 6 ARG HB2 H 1.883 0.043 2 56 6 6 ARG HB3 H 2.008 0.014 2 57 6 6 ARG HG2 H 1.402 0.008 2 58 6 6 ARG HG3 H 1.567 0.014 2 59 6 6 ARG HD3 H 3.166 0.036 2 60 6 6 ARG C C 177.365 0.000 1 61 6 6 ARG CA C 60.661 0.046 1 62 6 6 ARG CB C 30.338 0.063 1 63 6 6 ARG CG C 27.849 0.070 1 64 6 6 ARG CD C 43.468 0.021 1 65 6 6 ARG N N 120.010 0.146 1 66 7 7 GLU H H 8.165 0.007 1 67 7 7 GLU HA H 4.050 0.030 1 68 7 7 GLU HB3 H 2.148 0.019 1 69 7 7 GLU HG2 H 2.478 0.039 2 70 7 7 GLU C C 178.544 0.000 1 71 7 7 GLU CA C 59.414 0.097 1 72 7 7 GLU CB C 29.023 0.149 1 73 7 7 GLU CG C 35.464 0.016 1 74 7 7 GLU N N 116.287 0.097 1 75 8 8 MET H H 8.168 0.024 1 76 8 8 MET HA H 4.411 0.031 1 77 8 8 MET HB2 H 2.319 0.035 2 78 8 8 MET HB3 H 1.941 0.033 2 79 8 8 MET HG2 H 3.364 0.026 2 80 8 8 MET HE H 1.306 0.024 1 81 8 8 MET C C 177.616 0.000 1 82 8 8 MET CA C 59.067 0.146 1 83 8 8 MET CB C 32.089 0.154 1 84 8 8 MET CG C 30.442 0.045 1 85 8 8 MET N N 116.181 0.104 1 86 9 9 LEU H H 7.883 0.007 1 87 9 9 LEU HA H 3.981 0.040 1 88 9 9 LEU HB2 H 1.756 0.026 2 89 9 9 LEU HB3 H 2.067 0.043 2 90 9 9 LEU HG H 1.618 0.044 1 91 9 9 LEU HD1 H 0.938 0.017 2 92 9 9 LEU HD2 H 0.901 0.046 2 93 9 9 LEU C C 177.211 0.000 1 94 9 9 LEU CA C 58.501 0.100 1 95 9 9 LEU CB C 42.298 0.053 1 96 9 9 LEU CG C 27.629 0.005 1 97 9 9 LEU CD1 C 25.015 0.000 1 98 9 9 LEU CD2 C 20.676 0.132 1 99 9 9 LEU N N 122.056 0.090 1 100 10 10 LEU H H 8.011 0.008 1 101 10 10 LEU HA H 3.954 0.007 1 102 10 10 LEU HB2 H 1.714 0.011 2 103 10 10 LEU HB3 H 1.487 0.022 2 104 10 10 LEU HD1 H 0.817 0.042 2 105 10 10 LEU C C 176.132 0.000 1 106 10 10 LEU CA C 58.392 0.074 1 107 10 10 LEU CB C 43.732 0.027 1 108 10 10 LEU CG C 27.156 0.034 1 109 10 10 LEU CD1 C 24.418 0.147 1 110 10 10 LEU N N 117.952 0.106 1 111 11 11 LEU H H 8.916 0.019 1 112 11 11 LEU HA H 4.150 0.007 1 113 11 11 LEU HB2 H 1.475 0.010 1 114 11 11 LEU HB3 H 1.813 0.015 1 115 11 11 LEU HG H 1.989 0.027 1 116 11 11 LEU HD1 H 0.874 0.019 1 117 11 11 LEU C C 179.384 0.000 1 118 11 11 LEU CA C 57.940 0.102 1 119 11 11 LEU CB C 41.667 0.082 1 120 11 11 LEU CG C 27.585 0.000 1 121 11 11 LEU CD2 C 22.717 0.000 1 122 11 11 LEU N N 116.301 0.080 1 123 12 12 THR H H 7.753 0.006 1 124 12 12 THR HA H 4.148 0.005 1 125 12 12 THR HB H 4.359 0.010 1 126 12 12 THR HG2 H 1.039 0.011 1 127 12 12 THR C C 174.055 0.000 1 128 12 12 THR CA C 65.127 0.051 1 129 12 12 THR CB C 68.421 0.124 1 130 12 12 THR CG2 C 22.529 0.061 1 131 12 12 THR N N 112.429 0.076 1 132 13 13 GLY H H 7.019 0.010 1 133 13 13 GLY HA2 H 3.504 0.005 1 134 13 13 GLY HA3 H 4.074 0.009 1 135 13 13 GLY C C 173.259 0.000 1 136 13 13 GLY CA C 46.434 0.076 1 137 13 13 GLY N N 124.320 0.052 1 138 14 14 LEU H H 8.941 0.012 1 139 14 14 LEU HA H 3.916 0.015 1 140 14 14 LEU HB2 H 1.660 0.019 1 141 14 14 LEU HB3 H 1.991 0.026 1 142 14 14 LEU HG H 1.163 0.034 1 143 14 14 LEU HD1 H 0.870 0.028 1 144 14 14 LEU HD2 H 0.132 0.004 1 145 14 14 LEU C C 178.842 0.000 1 146 14 14 LEU CA C 58.050 0.092 1 147 14 14 LEU CB C 41.826 0.168 1 148 14 14 LEU CG C 26.986 0.060 1 149 14 14 LEU N N 121.922 0.065 1 150 15 15 ASP H H 9.012 0.006 1 151 15 15 ASP HA H 4.499 0.016 1 152 15 15 ASP HB2 H 2.832 0.024 2 153 15 15 ASP HB3 H 2.693 0.010 2 154 15 15 ASP C C 175.905 0.000 1 155 15 15 ASP CA C 54.805 0.055 1 156 15 15 ASP CB C 37.826 0.078 1 157 15 15 ASP N N 115.417 0.050 1 158 16 16 HIS H H 7.807 0.020 1 159 16 16 HIS HA H 4.734 0.030 1 160 16 16 HIS HB2 H 2.835 0.005 2 161 16 16 HIS HB3 H 3.532 0.005 2 162 16 16 HIS CA C 55.572 0.035 1 163 16 16 HIS CB C 29.222 0.053 1 164 16 16 HIS N N 114.840 0.053 1 165 17 17 ILE H H 7.041 0.006 1 166 17 17 ILE HA H 4.961 0.006 1 167 17 17 ILE HB H 2.328 0.019 1 168 17 17 ILE HG13 H 1.505 0.027 1 169 17 17 ILE HG2 H 0.769 0.010 1 170 17 17 ILE HD1 H 0.759 0.021 1 171 17 17 ILE C C 176.154 0.000 1 172 17 17 ILE CA C 59.512 0.068 1 173 17 17 ILE CB C 39.674 0.032 1 174 17 17 ILE CG1 C 24.497 0.078 1 175 17 17 ILE CG2 C 18.041 0.064 1 176 17 17 ILE CD1 C 13.790 0.050 1 177 17 17 ILE N N 111.347 0.056 1 178 18 18 THR H H 8.672 0.016 1 179 18 18 THR HA H 4.384 0.010 1 180 18 18 THR HB H 4.848 0.006 1 181 18 18 THR HG2 H 1.348 0.006 1 182 18 18 THR C C 174.991 0.000 1 183 18 18 THR CA C 61.063 0.066 1 184 18 18 THR CB C 71.227 0.028 1 185 18 18 THR CG2 C 21.709 0.055 1 186 18 18 THR N N 114.804 0.062 1 187 19 19 GLU H H 8.886 0.009 1 188 19 19 GLU HA H 4.032 0.030 1 189 19 19 GLU HB3 H 2.152 0.006 2 190 19 19 GLU CA C 59.872 0.100 1 191 19 19 GLU CB C 28.951 0.095 1 192 19 19 GLU N N 119.385 0.080 1 193 20 20 GLU HA H 4.090 0.018 1 194 20 20 GLU HB3 H 2.057 0.032 2 195 20 20 GLU HG2 H 2.442 0.027 2 196 20 20 GLU C C 179.664 0.000 1 197 20 20 GLU CA C 59.595 0.122 1 198 20 20 GLU CB C 29.043 0.060 1 199 20 20 GLU CG C 35.747 0.150 1 200 21 21 GLU H H 7.611 0.008 1 201 21 21 GLU HA H 4.270 0.022 1 202 21 21 GLU HB2 H 2.056 0.028 1 203 21 21 GLU HB3 H 2.411 0.019 1 204 21 21 GLU HG2 H 2.477 0.010 2 205 21 21 GLU C C 179.079 0.000 1 206 21 21 GLU CA C 58.518 0.079 1 207 21 21 GLU CB C 29.885 0.078 1 208 21 21 GLU CG C 35.723 0.040 1 209 21 21 GLU N N 120.346 0.063 1 210 22 22 LEU H H 9.016 0.011 1 211 22 22 LEU HA H 4.132 0.027 1 212 22 22 LEU HB2 H 1.538 0.036 2 213 22 22 LEU HB3 H 2.182 0.010 2 214 22 22 LEU HG H 0.887 0.036 1 215 22 22 LEU HD1 H 0.475 0.045 2 216 22 22 LEU C C 178.698 0.000 1 217 22 22 LEU CA C 57.861 0.069 1 218 22 22 LEU CB C 41.720 0.065 1 219 22 22 LEU CG C 26.034 0.089 1 220 22 22 LEU CD2 C 24.536 0.000 1 221 22 22 LEU N N 122.508 0.080 1 222 23 23 LYS H H 7.777 0.013 1 223 23 23 LYS HA H 3.986 0.037 1 224 23 23 LYS HB2 H 2.038 0.014 2 225 23 23 LYS HG2 H 1.744 0.020 2 226 23 23 LYS HG3 H 1.347 0.047 2 227 23 23 LYS HD2 H 1.624 0.008 2 228 23 23 LYS HD3 H 1.471 0.017 2 229 23 23 LYS HE2 H 2.974 0.033 2 230 23 23 LYS HE3 H 2.952 0.042 2 231 23 23 LYS HZ H 8.073 0.000 1 232 23 23 LYS C C 179.624 0.000 1 233 23 23 LYS CA C 60.691 0.052 1 234 23 23 LYS CB C 32.394 0.100 1 235 23 23 LYS CG C 25.872 0.149 1 236 23 23 LYS CD C 32.075 0.026 1 237 23 23 LYS CE C 42.096 0.114 1 238 23 23 LYS N N 119.162 0.131 1 239 24 24 ARG H H 7.397 0.010 1 240 24 24 ARG HA H 4.201 0.012 1 241 24 24 ARG HB3 H 2.232 0.010 2 242 24 24 ARG HG2 H 1.769 0.032 2 243 24 24 ARG HG3 H 1.972 0.038 2 244 24 24 ARG HD3 H 3.273 0.018 2 245 24 24 ARG HE H 6.793 0.024 1 246 24 24 ARG C C 178.260 0.000 1 247 24 24 ARG CA C 59.232 0.069 1 248 24 24 ARG CB C 29.794 0.029 1 249 24 24 ARG CG C 27.558 0.047 1 250 24 24 ARG CD C 43.293 0.055 1 251 24 24 ARG N N 119.502 0.099 1 252 24 24 ARG NE N 112.687 0.000 1 253 25 25 PHE H H 8.798 0.017 1 254 25 25 PHE HA H 3.868 0.041 1 255 25 25 PHE HB2 H 2.848 0.023 2 256 25 25 PHE HB3 H 3.570 0.035 2 257 25 25 PHE HD1 H 6.621 0.039 1 258 25 25 PHE HD2 H 6.621 0.039 1 259 25 25 PHE HE1 H 6.556 0.021 1 260 25 25 PHE HE2 H 6.556 0.021 1 261 25 25 PHE C C 177.302 0.000 1 262 25 25 PHE CA C 62.181 0.053 1 263 25 25 PHE CB C 39.543 0.050 1 264 25 25 PHE CD1 C 132.265 0.185 1 265 25 25 PHE CD2 C 132.265 0.185 1 266 25 25 PHE CE1 C 130.489 0.019 1 267 25 25 PHE CE2 C 130.489 0.019 1 268 25 25 PHE N N 120.567 0.161 1 269 26 26 LYS H H 8.841 0.018 1 270 26 26 LYS HA H 3.674 0.018 1 271 26 26 LYS HB2 H 1.902 0.027 2 272 26 26 LYS HB3 H 2.086 0.026 2 273 26 26 LYS HG2 H 1.203 0.024 2 274 26 26 LYS HD2 H 1.784 0.032 2 275 26 26 LYS HD3 H 1.998 0.022 2 276 26 26 LYS HE2 H 3.234 0.000 2 277 26 26 LYS HZ H 8.559 0.043 1 278 26 26 LYS C C 177.118 0.000 1 279 26 26 LYS CA C 60.962 0.069 1 280 26 26 LYS CB C 33.039 0.157 1 281 26 26 LYS CG C 27.947 0.025 1 282 26 26 LYS CD C 30.887 0.117 1 283 26 26 LYS N N 117.901 0.103 1 284 27 27 TYR H H 7.645 0.019 1 285 27 27 TYR HA H 4.156 0.024 1 286 27 27 TYR HB2 H 3.140 0.015 1 287 27 27 TYR HD1 H 6.650 0.039 1 288 27 27 TYR HD2 H 6.650 0.039 1 289 27 27 TYR HE1 H 6.696 0.031 1 290 27 27 TYR HE2 H 6.696 0.031 1 291 27 27 TYR C C 178.460 0.000 1 292 27 27 TYR CA C 61.457 0.032 1 293 27 27 TYR CB C 37.747 0.043 1 294 27 27 TYR CE1 C 118.252 0.000 1 295 27 27 TYR CE2 C 118.252 0.000 1 296 27 27 TYR N N 118.480 0.080 1 297 28 28 PHE H H 7.741 0.012 1 298 28 28 PHE HA H 4.246 0.006 1 299 28 28 PHE HB2 H 2.938 0.022 1 300 28 28 PHE HB3 H 2.815 0.017 1 301 28 28 PHE HD1 H 7.382 0.008 1 302 28 28 PHE HD2 H 7.382 0.008 1 303 28 28 PHE C C 178.827 0.000 1 304 28 28 PHE CA C 60.802 0.054 1 305 28 28 PHE CB C 40.077 0.049 1 306 28 28 PHE CD1 C 131.676 0.000 1 307 28 28 PHE CD2 C 131.676 0.000 1 308 28 28 PHE N N 117.525 0.084 1 309 29 29 ALA H H 8.840 0.007 1 310 29 29 ALA HA H 3.973 0.008 1 311 29 29 ALA HB H 1.207 0.016 1 312 29 29 ALA C C 178.340 0.000 1 313 29 29 ALA CA C 55.322 0.039 1 314 29 29 ALA CB C 17.204 0.056 1 315 29 29 ALA N N 123.372 0.082 1 316 30 30 LEU H H 7.443 0.031 1 317 30 30 LEU HA H 4.039 0.017 1 318 30 30 LEU HB2 H 1.624 0.042 1 319 30 30 LEU HB3 H 1.703 0.010 1 320 30 30 LEU HG H 1.863 0.036 1 321 30 30 LEU HD1 H 0.802 0.040 2 322 30 30 LEU HD2 H 0.927 0.044 2 323 30 30 LEU C C 178.373 0.000 1 324 30 30 LEU CA C 58.344 0.078 1 325 30 30 LEU CB C 41.927 0.091 1 326 30 30 LEU CG C 26.373 0.073 1 327 30 30 LEU CD1 C 23.822 0.120 1 328 30 30 LEU CD2 C 25.207 0.000 1 329 30 30 LEU N N 117.039 0.064 1 330 31 31 THR H H 7.014 0.013 1 331 31 31 THR HA H 4.228 0.033 1 332 31 31 THR HB H 4.074 0.016 1 333 31 31 THR HG2 H 1.174 0.019 1 334 31 31 THR C C 176.282 0.000 1 335 31 31 THR CA C 63.328 0.045 1 336 31 31 THR CB C 69.170 0.031 1 337 31 31 THR CG2 C 22.020 0.049 1 338 31 31 THR N N 125.874 0.105 1 339 32 32 GLU H H 7.808 0.011 1 340 32 32 GLU HA H 4.152 0.033 1 341 32 32 GLU HB2 H 1.795 0.005 2 342 32 32 GLU HB3 H 1.930 0.026 2 343 32 32 GLU HG2 H 2.202 0.008 2 344 32 32 GLU C C 175.968 0.000 1 345 32 32 GLU CA C 57.781 0.129 1 346 32 32 GLU CB C 31.061 0.090 1 347 32 32 GLU CG C 34.436 0.078 1 348 32 32 GLU N N 120.558 0.055 1 349 33 33 PHE H H 8.390 0.013 1 350 33 33 PHE HA H 4.470 0.024 1 351 33 33 PHE HB2 H 2.959 0.023 2 352 33 33 PHE HD1 H 7.517 0.030 1 353 33 33 PHE HD2 H 7.517 0.030 1 354 33 33 PHE HE1 H 7.079 0.005 1 355 33 33 PHE HE2 H 7.079 0.005 1 356 33 33 PHE CA C 57.498 0.160 1 357 33 33 PHE CB C 40.543 0.057 1 358 33 33 PHE CD1 C 132.763 0.125 1 359 33 33 PHE CD2 C 132.763 0.125 1 360 33 33 PHE CE1 C 130.670 0.063 1 361 33 33 PHE CE2 C 130.670 0.063 1 362 33 33 PHE N N 114.045 0.095 1 363 34 34 GLN H H 7.968 0.021 1 364 34 34 GLN HA H 4.270 0.010 1 365 34 34 GLN HB2 H 2.107 0.030 2 366 34 34 GLN HG2 H 2.276 0.030 2 367 34 34 GLN C C 174.516 0.000 1 368 34 34 GLN CA C 56.154 0.082 1 369 34 34 GLN CB C 26.321 0.150 1 370 34 34 GLN CG C 34.112 0.056 1 371 35 35 ILE H H 7.455 0.008 1 372 35 35 ILE HA H 4.371 0.014 1 373 35 35 ILE HB H 1.450 0.028 1 374 35 35 ILE HG13 H 1.060 0.013 2 375 35 35 ILE HG2 H 0.812 0.024 1 376 35 35 ILE HD1 H 0.586 0.024 1 377 35 35 ILE C C 173.592 0.000 1 378 35 35 ILE CA C 59.410 0.073 1 379 35 35 ILE CB C 41.757 0.074 1 380 35 35 ILE CG1 C 27.141 0.031 1 381 35 35 ILE CG2 C 17.144 0.029 1 382 35 35 ILE CD1 C 14.577 0.032 1 383 35 35 ILE N N 119.653 0.056 1 384 36 36 ALA H H 8.238 0.015 1 385 36 36 ALA HA H 4.268 0.011 1 386 36 36 ALA HB H 1.449 0.014 1 387 36 36 ALA C C 178.784 0.000 1 388 36 36 ALA CA C 52.182 0.099 1 389 36 36 ALA CB C 19.265 0.101 1 390 36 36 ALA N N 126.668 0.119 1 391 37 37 ARG H H 8.820 0.024 1 392 37 37 ARG HA H 3.816 0.016 1 393 37 37 ARG HB3 H 1.870 0.014 2 394 37 37 ARG HG2 H 1.682 0.032 2 395 37 37 ARG HD3 H 3.217 0.018 2 396 37 37 ARG HE H 7.317 0.001 1 397 37 37 ARG HH11 H 6.448 0.000 2 398 37 37 ARG HH12 H 6.718 0.000 2 399 37 37 ARG CA C 59.838 0.054 1 400 37 37 ARG CB C 29.932 0.096 1 401 37 37 ARG CG C 27.180 0.134 1 402 37 37 ARG CD C 43.486 0.064 1 403 37 37 ARG N N 123.068 0.080 1 404 38 38 SER H H 8.517 0.019 1 405 38 38 SER HA H 4.178 0.035 1 406 38 38 SER HB2 H 3.920 0.029 2 407 38 38 SER C C 178.315 0.000 1 408 38 38 SER CA C 60.772 0.109 1 409 38 38 SER CB C 62.061 0.083 1 410 38 38 SER N N 112.348 0.051 1 411 39 39 THR H H 7.231 0.011 1 412 39 39 THR HA H 4.025 0.039 1 413 39 39 THR HB H 4.029 0.044 1 414 39 39 THR HG2 H 0.846 0.009 1 415 39 39 THR C C 175.203 0.000 1 416 39 39 THR CA C 64.904 0.044 1 417 39 39 THR CB C 68.726 0.086 1 418 39 39 THR CG2 C 21.662 0.061 1 419 39 39 THR N N 117.311 0.072 1 420 40 40 LEU H H 7.552 0.007 1 421 40 40 LEU HA H 4.031 0.005 1 422 40 40 LEU HB2 H 1.480 0.023 2 423 40 40 LEU HB3 H 1.797 0.009 2 424 40 40 LEU HD1 H 0.835 0.040 2 425 40 40 LEU C C 177.743 0.000 1 426 40 40 LEU CA C 56.063 0.041 1 427 40 40 LEU CB C 42.294 0.049 1 428 40 40 LEU CG C 25.962 0.000 1 429 40 40 LEU CD1 C 24.692 0.106 1 430 40 40 LEU N N 118.713 0.060 1 431 41 41 ASP H H 8.153 0.019 1 432 41 41 ASP HA H 4.497 0.011 1 433 41 41 ASP HB2 H 2.737 0.041 2 434 41 41 ASP C C 177.111 0.000 1 435 41 41 ASP CA C 56.594 0.081 1 436 41 41 ASP CB C 39.954 0.096 1 437 41 41 ASP N N 119.468 0.098 1 438 42 42 VAL H H 7.293 0.021 1 439 42 42 VAL HA H 4.328 0.025 1 440 42 42 VAL HB H 2.253 0.013 1 441 42 42 VAL HG2 H 0.839 0.012 1 442 42 42 VAL C C 175.994 0.000 1 443 42 42 VAL CA C 60.742 0.054 1 444 42 42 VAL CB C 32.741 0.090 1 445 42 42 VAL CG1 C 21.584 0.082 1 446 42 42 VAL CG2 C 19.100 0.181 1 447 42 42 VAL N N 111.960 0.074 1 448 43 43 ALA H H 7.626 0.017 1 449 43 43 ALA HA H 4.326 0.016 1 450 43 43 ALA HB H 1.400 0.026 1 451 43 43 ALA C C 177.972 0.000 1 452 43 43 ALA CA C 53.078 0.066 1 453 43 43 ALA CB C 19.451 0.069 1 454 43 43 ALA N N 124.575 0.095 1 455 44 44 ASP H H 8.002 0.016 1 456 44 44 ASP HA H 4.060 0.010 1 457 44 44 ASP HB2 H 2.195 0.012 2 458 44 44 ASP C C 179.346 0.000 1 459 44 44 ASP CA C 58.324 0.060 1 460 44 44 ASP CB C 31.932 0.064 1 461 44 44 ASP N N 119.810 0.180 1 462 45 45 ARG H H 8.611 0.013 1 463 45 45 ARG HA H 3.769 0.009 1 464 45 45 ARG HB2 H 1.880 0.033 2 465 45 45 ARG HB3 H 2.086 0.014 2 466 45 45 ARG HG2 H 1.663 0.037 2 467 45 45 ARG HG3 H 1.474 0.028 2 468 45 45 ARG HD3 H 2.967 0.003 2 469 45 45 ARG HE H 6.711 0.000 1 470 45 45 ARG C C 177.492 0.000 1 471 45 45 ARG CA C 60.809 0.072 1 472 45 45 ARG CB C 33.014 0.106 1 473 45 45 ARG CG C 25.279 0.150 1 474 45 45 ARG CD C 42.076 0.008 1 475 45 45 ARG N N 123.564 0.083 1 476 46 46 THR H H 8.182 0.018 1 477 46 46 THR HA H 4.051 0.028 1 478 46 46 THR HB H 1.677 0.022 1 479 46 46 THR HG1 H 1.944 0.019 1 480 46 46 THR HG2 H 1.857 0.013 1 481 46 46 THR C C 179.947 0.000 1 482 46 46 THR CA C 59.605 0.066 1 483 46 46 THR CB C 32.375 0.041 1 484 46 46 THR CG2 C 25.390 0.000 1 485 46 46 THR N N 118.315 0.145 1 486 47 47 GLU H H 8.117 0.023 1 487 47 47 GLU HA H 4.022 0.025 1 488 47 47 GLU HB3 H 1.827 0.004 1 489 47 47 GLU HG2 H 2.034 0.017 2 490 47 47 GLU C C 179.758 0.000 1 491 47 47 GLU CB C 29.199 0.047 1 492 47 47 GLU N N 118.691 0.165 1 493 48 48 LEU H H 8.355 0.034 1 494 48 48 LEU HA H 3.759 0.029 1 495 48 48 LEU HB2 H 1.419 0.024 2 496 48 48 LEU HG H 2.026 0.028 1 497 48 48 LEU HD1 H 0.861 0.029 1 498 48 48 LEU C C 177.474 0.000 1 499 48 48 LEU CA C 58.574 0.024 1 500 48 48 LEU CB C 41.602 0.057 1 501 48 48 LEU CG C 27.879 0.124 1 502 48 48 LEU CD2 C 24.727 0.000 1 503 48 48 LEU N N 120.020 0.125 1 504 49 49 ALA H H 8.224 0.015 1 505 49 49 ALA HA H 3.689 0.029 1 506 49 49 ALA HB H 1.420 0.025 1 507 49 49 ALA C C 178.552 0.000 1 508 49 49 ALA CA C 56.129 0.045 1 509 49 49 ALA CB C 17.636 0.093 1 510 49 49 ALA N N 120.164 0.150 1 511 50 50 ASP H H 8.041 0.014 1 512 50 50 ASP HA H 4.418 0.022 1 513 50 50 ASP HB2 H 2.588 0.027 2 514 50 50 ASP HB3 H 2.705 0.010 2 515 50 50 ASP C C 179.108 0.000 1 516 50 50 ASP CA C 57.921 0.108 1 517 50 50 ASP CB C 39.763 0.064 1 518 50 50 ASP N N 115.824 0.097 1 519 51 51 HIS H H 8.541 0.026 1 520 51 51 HIS HA H 4.465 0.029 1 521 51 51 HIS HB2 H 3.216 0.019 1 522 51 51 HIS HB3 H 3.000 0.029 1 523 51 51 HIS CA C 58.490 0.090 1 524 51 51 HIS CB C 28.065 0.078 1 525 51 51 HIS N N 117.866 0.147 1 526 52 52 LEU H H 8.529 0.021 1 527 52 52 LEU HA H 3.626 0.011 1 528 52 52 LEU HB2 H 1.809 0.022 1 529 52 52 LEU HB3 H 1.112 0.030 1 530 52 52 LEU HG H 0.619 0.012 1 531 52 52 LEU HD2 H -0.393 0.007 1 532 52 52 LEU C C 178.488 0.000 1 533 52 52 LEU CA C 58.380 0.048 1 534 52 52 LEU CB C 39.431 0.051 1 535 52 52 LEU CG C 24.696 0.113 1 536 52 52 LEU CD2 C 19.144 0.028 1 537 52 52 LEU N N 120.279 0.146 1 538 53 53 ILE H H 8.069 0.020 1 539 53 53 ILE HA H 3.439 0.025 1 540 53 53 ILE HB H 1.993 0.010 1 541 53 53 ILE HG12 H 0.871 0.020 2 542 53 53 ILE HG13 H 1.800 0.016 2 543 53 53 ILE C C 178.798 0.000 1 544 53 53 ILE CA C 64.985 0.043 1 545 53 53 ILE CB C 37.653 0.071 1 546 53 53 ILE CG1 C 16.597 0.048 1 547 53 53 ILE N N 119.478 0.101 1 548 54 54 GLN H H 8.382 0.018 1 549 54 54 GLN HA H 4.020 0.012 1 550 54 54 GLN HB2 H 2.128 0.014 2 551 54 54 GLN HG2 H 2.527 0.038 2 552 54 54 GLN HG3 H 2.422 0.025 2 553 54 54 GLN HE21 H 7.485 0.000 2 554 54 54 GLN C C 177.668 0.000 1 555 54 54 GLN CA C 58.660 0.157 1 556 54 54 GLN CB C 28.489 0.070 1 557 54 54 GLN CG C 33.915 0.057 1 558 54 54 GLN N N 119.904 0.168 1 559 55 55 SER H H 7.623 0.007 1 560 55 55 SER HA H 4.353 0.004 1 561 55 55 SER HB2 H 4.094 0.004 2 562 55 55 SER C C 175.910 0.000 1 563 55 55 SER CA C 61.019 0.095 1 564 55 55 SER CB C 63.997 0.076 1 565 55 55 SER N N 110.647 0.074 1 566 56 56 ALA H H 7.908 0.015 1 567 56 56 ALA HA H 4.725 0.027 1 568 56 56 ALA HB H 1.542 0.012 1 569 56 56 ALA C C 178.537 0.000 1 570 56 56 ALA CA C 52.712 0.042 1 571 56 56 ALA CB C 21.762 0.054 1 572 56 56 ALA N N 118.590 0.105 1 573 57 57 GLY H H 7.996 0.007 1 574 57 57 GLY HA2 H 3.850 0.023 2 575 57 57 GLY HA3 H 4.640 0.005 2 576 57 57 GLY C C 174.410 0.000 1 577 57 57 GLY CA C 44.231 0.020 1 578 57 57 GLY N N 109.060 0.095 1 579 58 58 ALA H H 8.710 0.013 1 580 58 58 ALA HA H 4.006 0.013 1 581 58 58 ALA HB H 1.575 0.015 1 582 58 58 ALA C C 177.285 0.000 1 583 58 58 ALA CA C 57.081 0.061 1 584 58 58 ALA CB C 19.206 0.071 1 585 58 58 ALA N N 123.460 0.075 1 586 59 59 ALA H H 8.272 0.017 1 587 59 59 ALA HA H 2.947 0.013 1 588 59 59 ALA HB H 1.154 0.023 1 589 59 59 ALA C C 181.017 0.000 1 590 59 59 ALA CA C 55.393 0.073 1 591 59 59 ALA CB C 18.030 0.040 1 592 59 59 ALA N N 118.918 0.156 1 593 60 60 SER H H 8.218 0.013 1 594 60 60 SER HA H 4.130 0.026 1 595 60 60 SER HB2 H 3.687 0.008 2 596 60 60 SER HB3 H 3.880 0.005 2 597 60 60 SER C C 176.246 0.000 1 598 60 60 SER CA C 60.601 0.127 1 599 60 60 SER CB C 62.796 0.064 1 600 60 60 SER N N 112.905 0.062 1 601 61 61 ALA H H 8.583 0.015 1 602 61 61 ALA HA H 4.156 0.009 1 603 61 61 ALA HB H 1.568 0.008 1 604 61 61 ALA C C 179.639 0.000 1 605 61 61 ALA CA C 55.655 0.026 1 606 61 61 ALA CB C 18.550 0.075 1 607 61 61 ALA N N 121.207 0.148 1 608 62 62 VAL H H 7.517 0.010 1 609 62 62 VAL HA H 3.673 0.004 1 610 62 62 VAL HB H 2.145 0.020 1 611 62 62 VAL HG1 H 1.286 0.017 1 612 62 62 VAL HG2 H 1.055 0.010 1 613 62 62 VAL C C 177.567 0.000 1 614 62 62 VAL CA C 67.903 0.044 1 615 62 62 VAL CB C 31.553 0.150 1 616 62 62 VAL CG1 C 25.142 0.042 1 617 62 62 VAL CG2 C 22.437 0.070 1 618 62 62 VAL N N 116.024 0.060 1 619 63 63 THR H H 8.007 0.012 1 620 63 63 THR HA H 4.318 0.026 1 621 63 63 THR HB H 3.780 0.002 1 622 63 63 THR HG2 H 1.205 0.013 1 623 63 63 THR C C 176.800 0.000 1 624 63 63 THR CA C 68.590 0.128 1 625 63 63 THR CB C 67.818 0.069 1 626 63 63 THR CG2 C 21.788 0.124 1 627 63 63 THR N N 117.797 0.125 1 628 64 64 LYS H H 8.771 0.015 1 629 64 64 LYS HA H 3.897 0.008 1 630 64 64 LYS HB2 H 1.582 0.017 1 631 64 64 LYS HB3 H 1.106 0.023 1 632 64 64 LYS HG2 H 0.911 0.025 1 633 64 64 LYS HD2 H 1.367 0.016 2 634 64 64 LYS HZ H 7.030 0.008 1 635 64 64 LYS C C 178.721 0.000 1 636 64 64 LYS CA C 59.942 0.075 1 637 64 64 LYS CB C 34.238 0.033 1 638 64 64 LYS CG C 26.136 0.094 1 639 64 64 LYS N N 121.300 0.278 1 640 65 65 ALA H H 8.598 0.010 1 641 65 65 ALA HA H 4.052 0.017 1 642 65 65 ALA HB H 1.679 0.009 1 643 65 65 ALA C C 178.759 0.000 1 644 65 65 ALA CA C 56.050 0.039 1 645 65 65 ALA CB C 18.244 0.030 1 646 65 65 ALA N N 121.115 0.066 1 647 66 66 ILE H H 8.657 0.011 1 648 66 66 ILE HA H 3.649 0.019 1 649 66 66 ILE HB H 1.692 0.043 1 650 66 66 ILE HG12 H 1.099 0.020 1 651 66 66 ILE HG13 H 2.124 0.041 1 652 66 66 ILE HG2 H 0.999 0.021 1 653 66 66 ILE HD1 H 0.881 0.005 1 654 66 66 ILE C C 177.252 0.000 1 655 66 66 ILE CA C 67.959 0.092 1 656 66 66 ILE CB C 38.049 0.061 1 657 66 66 ILE CG1 C 31.738 0.131 1 658 66 66 ILE CG2 C 17.651 0.028 1 659 66 66 ILE CD1 C 15.042 0.111 1 660 66 66 ILE N N 118.735 0.057 1 661 67 67 ASN H H 7.525 0.009 1 662 67 67 ASN HA H 4.407 0.049 1 663 67 67 ASN HB2 H 2.941 0.011 2 664 67 67 ASN HB3 H 2.820 0.014 2 665 67 67 ASN C C 178.095 0.000 1 666 67 67 ASN CA C 56.569 0.085 1 667 67 67 ASN CB C 38.381 0.072 1 668 67 67 ASN N N 117.463 0.086 1 669 68 68 ILE H H 8.170 0.012 1 670 68 68 ILE HA H 3.246 0.012 1 671 68 68 ILE HB H 2.829 0.037 1 672 68 68 ILE HG12 H 1.794 0.029 1 673 68 68 ILE HG13 H 1.562 0.005 1 674 68 68 ILE HG2 H 0.355 0.016 1 675 68 68 ILE HD1 H 0.371 0.021 1 676 68 68 ILE C C 177.540 0.000 1 677 68 68 ILE CA C 66.216 0.044 1 678 68 68 ILE CB C 37.416 0.056 1 679 68 68 ILE CG1 C 28.784 0.089 1 680 68 68 ILE CG2 C 19.155 0.041 1 681 68 68 ILE CD1 C 13.700 0.120 1 682 68 68 ILE N N 120.886 0.089 1 683 69 69 PHE H H 8.963 0.010 1 684 69 69 PHE HA H 4.398 0.037 1 685 69 69 PHE HB2 H 3.447 0.028 1 686 69 69 PHE HB3 H 3.128 0.007 1 687 69 69 PHE HD1 H 7.319 0.042 1 688 69 69 PHE HD2 H 7.319 0.042 1 689 69 69 PHE HE1 H 7.079 0.025 1 690 69 69 PHE HE2 H 7.079 0.025 1 691 69 69 PHE C C 178.279 0.000 1 692 69 69 PHE CA C 62.837 0.091 1 693 69 69 PHE CB C 37.994 0.090 1 694 69 69 PHE CE1 C 130.750 0.005 1 695 69 69 PHE CE2 C 130.750 0.005 1 696 69 69 PHE N N 117.836 0.074 1 697 70 70 GLN H H 8.480 0.016 1 698 70 70 GLN HA H 4.142 0.013 1 699 70 70 GLN HB2 H 2.404 0.025 1 700 70 70 GLN HB3 H 2.019 0.029 1 701 70 70 GLN HG2 H 2.209 0.020 2 702 70 70 GLN HG3 H 2.707 0.018 2 703 70 70 GLN HE21 H 6.749 0.000 2 704 70 70 GLN C C 180.057 0.000 1 705 70 70 GLN CA C 59.786 0.109 1 706 70 70 GLN CB C 27.673 0.082 1 707 70 70 GLN CG C 34.365 0.033 1 708 70 70 GLN N N 118.145 0.139 1 709 71 71 LYS H H 8.099 0.016 1 710 71 71 LYS HA H 3.925 0.019 1 711 71 71 LYS HB2 H 1.445 0.030 2 712 71 71 LYS HB3 H 1.617 0.010 2 713 71 71 LYS HG2 H 1.226 0.025 2 714 71 71 LYS HD2 H 1.293 0.022 2 715 71 71 LYS HE2 H 3.256 0.028 2 716 71 71 LYS C C 178.755 0.000 1 717 71 71 LYS CA C 59.502 0.042 1 718 71 71 LYS CB C 32.028 0.058 1 719 71 71 LYS CG C 25.292 0.038 1 720 71 71 LYS CD C 29.209 0.030 1 721 71 71 LYS CE C 43.437 0.000 1 722 71 71 LYS N N 123.368 0.108 1 723 72 72 LEU H H 7.866 0.018 1 724 72 72 LEU HA H 3.992 0.019 1 725 72 72 LEU HB2 H 1.547 0.034 1 726 72 72 LEU HB3 H 1.149 0.022 1 727 72 72 LEU HG H 0.806 0.039 1 728 72 72 LEU HD1 H 0.637 0.004 2 729 72 72 LEU HD2 H 7.206 0.045 2 730 72 72 LEU C C 175.462 0.000 1 731 72 72 LEU CA C 55.069 0.048 1 732 72 72 LEU CB C 42.155 0.189 1 733 72 72 LEU CG C 26.198 0.071 1 734 72 72 LEU CD1 C 23.835 0.075 1 735 72 72 LEU CD2 C 26.520 0.121 1 736 72 72 LEU N N 117.830 0.064 1 737 73 73 ASN H H 8.026 0.017 1 738 73 73 ASN HA H 4.339 0.006 1 739 73 73 ASN HB2 H 3.374 0.004 2 740 73 73 ASN HB3 H 2.745 0.005 2 741 73 73 ASN C C 175.753 0.000 1 742 73 73 ASN CA C 54.474 0.072 1 743 73 73 ASN CB C 37.479 0.064 1 744 73 73 ASN N N 113.996 0.077 1 745 74 74 TYR H H 8.613 0.007 1 746 74 74 TYR HA H 5.277 0.011 1 747 74 74 TYR HB2 H 3.147 0.009 2 748 74 74 TYR HB3 H 3.268 0.008 2 749 74 74 TYR HD1 H 7.158 0.036 1 750 74 74 TYR HD2 H 7.158 0.036 1 751 74 74 TYR HE1 H 7.003 0.020 1 752 74 74 TYR HE2 H 7.003 0.020 1 753 74 74 TYR C C 177.548 0.000 1 754 74 74 TYR CA C 54.059 0.109 1 755 74 74 TYR CB C 35.376 0.042 1 756 74 74 TYR CE1 C 118.685 0.011 1 757 74 74 TYR CE2 C 118.685 0.011 1 758 74 74 TYR N N 122.244 0.107 1 759 75 75 MET H H 7.722 0.009 1 760 75 75 MET HA H 4.275 0.022 1 761 75 75 MET HB3 H 2.078 0.009 2 762 75 75 MET HG2 H 2.802 0.004 2 763 75 75 MET HG3 H 2.586 0.019 2 764 75 75 MET C C 178.716 0.000 1 765 75 75 MET CA C 57.231 0.149 1 766 75 75 MET CB C 30.304 0.065 1 767 75 75 MET CG C 32.351 0.057 1 768 75 75 MET N N 117.619 0.069 1 769 76 76 HIS H H 8.865 0.016 1 770 76 76 HIS HA H 4.467 0.030 1 771 76 76 HIS HB3 H 3.318 0.008 2 772 76 76 HIS CA C 58.997 0.046 1 773 76 76 HIS CB C 27.437 0.111 1 774 76 76 HIS N N 117.559 0.069 1 775 77 77 ILE H H 7.356 0.023 1 776 77 77 ILE HA H 3.584 0.019 1 777 77 77 ILE HB H 1.385 0.012 1 778 77 77 ILE HG12 H 0.921 0.012 2 779 77 77 ILE HG13 H 1.351 0.005 2 780 77 77 ILE HG2 H -0.020 0.005 1 781 77 77 ILE HD1 H 0.603 0.006 1 782 77 77 ILE C C 177.168 0.000 1 783 77 77 ILE CA C 64.204 0.059 1 784 77 77 ILE CB C 37.800 0.054 1 785 77 77 ILE CG1 C 28.071 0.067 1 786 77 77 ILE CG2 C 16.355 0.050 1 787 77 77 ILE CD1 C 13.150 0.077 1 788 77 77 ILE N N 119.750 0.141 1 789 78 78 ALA H H 8.054 0.015 1 790 78 78 ALA HA H 3.930 0.007 1 791 78 78 ALA HB H 1.605 0.016 1 792 78 78 ALA C C 178.936 0.000 1 793 78 78 ALA CA C 56.421 0.082 1 794 78 78 ALA CB C 18.987 0.086 1 795 78 78 ALA N N 120.662 0.109 1 796 79 79 ASN H H 8.531 0.008 1 797 79 79 ASN HA H 4.444 0.011 1 798 79 79 ASN HB2 H 2.820 0.024 1 799 79 79 ASN HB3 H 2.852 0.000 1 800 79 79 ASN HD21 H 6.898 0.000 2 801 79 79 ASN C C 177.625 0.000 1 802 79 79 ASN CA C 56.051 0.088 1 803 79 79 ASN CB C 38.224 0.049 1 804 79 79 ASN N N 114.176 0.070 1 805 80 80 ALA H H 7.822 0.017 1 806 80 80 ALA HA H 4.128 0.013 1 807 80 80 ALA HB H 1.350 0.005 1 808 80 80 ALA C C 180.727 0.000 1 809 80 80 ALA CA C 55.162 0.043 1 810 80 80 ALA CB C 18.262 0.050 1 811 80 80 ALA N N 123.670 0.092 1 812 81 81 LEU H H 8.526 0.011 1 813 81 81 LEU HA H 3.992 0.008 1 814 81 81 LEU HB2 H 1.636 0.032 2 815 81 81 LEU HD1 H 0.889 0.011 2 816 81 81 LEU C C 177.550 0.000 1 817 81 81 LEU CA C 57.873 0.125 1 818 81 81 LEU CB C 42.339 0.099 1 819 81 81 LEU CG C 26.048 0.016 1 820 81 81 LEU N N 120.065 0.127 1 821 82 82 GLU H H 8.429 0.021 1 822 82 82 GLU HA H 3.995 0.034 1 823 82 82 GLU HB3 H 2.214 0.039 1 824 82 82 GLU HG2 H 2.435 0.009 2 825 82 82 GLU C C 178.510 0.000 1 826 82 82 GLU CA C 59.671 0.074 1 827 82 82 GLU CB C 28.804 0.046 1 828 82 82 GLU CG C 34.517 0.080 1 829 82 82 GLU N N 119.844 0.066 1 830 83 83 GLU H H 8.138 0.009 1 831 83 83 GLU HA H 4.054 0.027 1 832 83 83 GLU HB3 H 2.134 0.010 2 833 83 83 GLU HG2 H 2.459 0.020 2 834 83 83 GLU C C 179.516 0.000 1 835 83 83 GLU CA C 59.904 0.057 1 836 83 83 GLU CB C 28.959 0.147 1 837 83 83 GLU CG C 35.655 0.034 1 838 83 83 GLU N N 118.585 0.091 1 839 84 84 LYS H H 8.690 0.023 1 840 84 84 LYS HA H 4.120 0.023 1 841 84 84 LYS HB2 H 2.035 0.040 1 842 84 84 LYS HG2 H 0.889 0.015 2 843 84 84 LYS HZ H 7.608 0.000 1 844 84 84 LYS CA C 59.708 0.098 1 845 84 84 LYS CG C 12.988 0.046 1 846 84 84 LYS N N 119.135 0.084 1 847 85 85 LYS H H 8.109 0.038 1 848 85 85 LYS HA H 4.457 0.035 1 849 85 85 LYS N N 118.012 0.025 1 850 86 86 LYS H H 8.577 0.045 1 851 86 86 LYS HA H 3.918 0.000 1 852 86 86 LYS HB2 H 2.056 0.000 2 853 86 86 LYS HG2 H 0.879 0.013 2 854 86 86 LYS HD2 H 1.422 0.000 2 855 86 86 LYS HE2 H 3.753 0.009 2 856 86 86 LYS HZ H 8.220 0.010 1 857 86 86 LYS CA C 63.298 0.000 1 858 86 86 LYS N N 119.839 0.159 1 859 87 87 GLU H H 8.402 0.007 1 860 87 87 GLU HA H 3.991 0.038 1 861 87 87 GLU HB3 H 2.106 0.025 1 862 87 87 GLU HG2 H 2.516 0.023 2 863 87 87 GLU HG3 H 2.268 0.046 2 864 87 87 GLU CA C 59.239 0.120 1 865 87 87 GLU CB C 29.112 0.069 1 866 87 87 GLU CG C 35.181 0.218 1 867 87 87 GLU N N 119.674 0.065 1 868 88 88 ALA H H 8.043 0.018 1 869 88 88 ALA HA H 4.082 0.015 1 870 88 88 ALA HB H 1.338 0.025 1 871 88 88 ALA C C 179.999 0.000 1 872 88 88 ALA CA C 54.938 0.092 1 873 88 88 ALA CB C 18.417 0.041 1 874 88 88 ALA N N 121.869 0.113 1 875 89 89 GLU H H 8.058 0.013 1 876 89 89 GLU HA H 4.004 0.018 1 877 89 89 GLU HB2 H 2.366 0.017 2 878 89 89 GLU HB3 H 2.119 0.024 2 879 89 89 GLU HG2 H 2.382 0.012 2 880 89 89 GLU HG3 H 2.721 0.027 2 881 89 89 GLU C C 178.454 0.000 1 882 89 89 GLU CA C 58.394 0.094 1 883 89 89 GLU CB C 29.144 0.097 1 884 89 89 GLU CG C 36.777 0.077 1 885 89 89 GLU N N 115.931 0.068 1 886 90 90 ARG H H 7.791 0.011 1 887 90 90 ARG HA H 4.183 0.014 1 888 90 90 ARG HB3 H 1.923 0.028 1 889 90 90 ARG HG2 H 1.822 0.008 1 890 90 90 ARG HG3 H 1.703 0.005 1 891 90 90 ARG HD3 H 3.202 0.027 2 892 90 90 ARG C C 177.870 0.000 1 893 90 90 ARG CA C 58.265 0.145 1 894 90 90 ARG CB C 30.249 0.057 1 895 90 90 ARG CG C 27.362 0.073 1 896 90 90 ARG CD C 43.545 0.033 1 897 90 90 ARG N N 119.607 0.080 1 898 91 91 LYS H H 7.709 0.010 1 899 91 91 LYS HA H 4.197 0.007 1 900 91 91 LYS HB2 H 1.870 0.019 2 901 91 91 LYS HG2 H 1.540 0.016 1 902 91 91 LYS HG3 H 1.443 0.019 1 903 91 91 LYS HD2 H 1.689 0.011 1 904 91 91 LYS HE2 H 2.970 0.016 2 905 91 91 LYS HZ H 7.500 0.037 1 906 91 91 LYS C C 177.087 0.000 1 907 91 91 LYS CA C 57.606 0.079 1 908 91 91 LYS CB C 32.620 0.072 1 909 91 91 LYS CG C 25.129 0.089 1 910 91 91 LYS CD C 29.267 0.054 1 911 91 91 LYS CE C 42.138 0.032 1 912 91 91 LYS N N 118.638 0.110 1 913 92 92 LEU H H 7.766 0.011 1 914 92 92 LEU HA H 4.329 0.012 1 915 92 92 LEU HB2 H 1.774 0.004 2 916 92 92 LEU HG H 1.657 0.035 1 917 92 92 LEU HD1 H 0.898 0.019 2 918 92 92 LEU C C 177.464 0.000 1 919 92 92 LEU CA C 55.618 0.035 1 920 92 92 LEU CB C 42.355 0.061 1 921 92 92 LEU CG C 27.043 0.113 1 922 92 92 LEU CD1 C 23.287 0.000 1 923 92 92 LEU CD2 C 24.818 0.000 1 924 92 92 LEU N N 119.640 0.076 1 925 93 93 MET H H 7.973 0.010 1 926 93 93 MET HA H 4.570 0.022 1 927 93 93 MET HB2 H 2.103 0.034 2 928 93 93 MET HB3 H 2.156 0.031 2 929 93 93 MET HG2 H 2.655 0.024 2 930 93 93 MET C C 176.224 0.000 1 931 93 93 MET CA C 55.648 0.030 1 932 93 93 MET CB C 32.978 0.139 1 933 93 93 MET CG C 32.227 0.095 1 934 93 93 MET N N 119.121 0.063 1 935 94 94 THR H H 8.025 0.021 1 936 94 94 THR HA H 4.375 0.023 1 937 94 94 THR HB H 4.474 0.021 1 938 94 94 THR HG2 H 1.205 0.004 1 939 94 94 THR C C 173.550 0.000 1 940 94 94 THR CA C 61.682 0.062 1 941 94 94 THR CB C 70.027 0.048 1 942 94 94 THR CG2 C 21.386 0.000 1 943 94 94 THR N N 114.125 0.069 1 944 95 95 ASN H H 8.095 0.010 1 945 95 95 ASN HA H 4.520 0.025 1 946 95 95 ASN HB2 H 2.735 0.031 2 947 95 95 ASN CA C 54.909 0.021 1 948 95 95 ASN CB C 40.318 0.023 1 949 95 95 ASN N N 125.850 0.101 1 stop_ save_