data_27564 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N NMR Backbone assignments of B. cereus 5/B/6 metallo-beta-lactamase ; _BMRB_accession_number 27564 _BMRB_flat_file_name bmr27564.str _Entry_type original _Submission_date 2018-07-30 _Accession_date 2018-07-30 _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 Khan Nazmul . . 2 Shaw Robert W. . 3 Latham Michael P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 199 "13C chemical shifts" 566 "15N chemical shifts" 199 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-25 update BMRB 'update entry citation' 2018-09-04 original author 'original release' stop_ _Original_release_date 2018-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A DNA aptamer reveals an allosteric site for inhibition in metallo-beta-lactamases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31009467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khan Nazmul H. . 2 Bui Anthony A. . 3 Xiao Yang . . 4 Sutton Roger B. . 5 Wylie Benjamin J. . 6 Latham Michael P. . 7 Shaw Robert W. . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 14 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last e0214440 _Year e0214440 _Details 2019 loop_ _Keyword 'allosteric regulation' 'antibiotic resistance' aptamer 'enzyme inhibitor' 'enzyme kinetics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'B. cereus 5/B/6 metallo-beta-lactamse' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label metallo-beta-lactamase $metallo-beta-lactamase 'Zn2+ ions, 1' $entity_ZN 'Zn2+ ions, 2' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Residues 85, 90, 91, 149 are part of the Zn2+ binding site.' save_ ######################## # Monomeric polymers # ######################## save_metallo-beta-lactamase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common metallo-beta-lactamase _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 227 _Mol_residue_sequence ; ERTVEHKVIKNETGTISISQ LNKNVWVHTELGYFSGEAVP SNGLVLNTSKGLVLVDSSWD DKLTKELIEMVEKKFKKRVT DVIITHAHADRIGGMKTLKE RGIKAHSTALTAELAKKNGY EEPLGDLQSVTNLKFGNMKV ETFYPGKGHTEDNIVVWLPQ YQILAGGCLVKSASSKDLGN VADAYVNEWSTSIENVLKRY GNINLVVPGHGEVGDRGLLL HTLDLLK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ARG 3 THR 4 VAL 5 GLU 6 HIS 7 LYS 8 VAL 9 ILE 10 LYS 11 ASN 12 GLU 13 THR 14 GLY 15 THR 16 ILE 17 SER 18 ILE 19 SER 20 GLN 21 LEU 22 ASN 23 LYS 24 ASN 25 VAL 26 TRP 27 VAL 28 HIS 29 THR 30 GLU 31 LEU 32 GLY 33 TYR 34 PHE 35 SER 36 GLY 37 GLU 38 ALA 39 VAL 40 PRO 41 SER 42 ASN 43 GLY 44 LEU 45 VAL 46 LEU 47 ASN 48 THR 49 SER 50 LYS 51 GLY 52 LEU 53 VAL 54 LEU 55 VAL 56 ASP 57 SER 58 SER 59 TRP 60 ASP 61 ASP 62 LYS 63 LEU 64 THR 65 LYS 66 GLU 67 LEU 68 ILE 69 GLU 70 MET 71 VAL 72 GLU 73 LYS 74 LYS 75 PHE 76 LYS 77 LYS 78 ARG 79 VAL 80 THR 81 ASP 82 VAL 83 ILE 84 ILE 85 THR 86 HIS 87 ALA 88 HIS 89 ALA 90 ASP 91 ARG 92 ILE 93 GLY 94 GLY 95 MET 96 LYS 97 THR 98 LEU 99 LYS 100 GLU 101 ARG 102 GLY 103 ILE 104 LYS 105 ALA 106 HIS 107 SER 108 THR 109 ALA 110 LEU 111 THR 112 ALA 113 GLU 114 LEU 115 ALA 116 LYS 117 LYS 118 ASN 119 GLY 120 TYR 121 GLU 122 GLU 123 PRO 124 LEU 125 GLY 126 ASP 127 LEU 128 GLN 129 SER 130 VAL 131 THR 132 ASN 133 LEU 134 LYS 135 PHE 136 GLY 137 ASN 138 MET 139 LYS 140 VAL 141 GLU 142 THR 143 PHE 144 TYR 145 PRO 146 GLY 147 LYS 148 GLY 149 HIS 150 THR 151 GLU 152 ASP 153 ASN 154 ILE 155 VAL 156 VAL 157 TRP 158 LEU 159 PRO 160 GLN 161 TYR 162 GLN 163 ILE 164 LEU 165 ALA 166 GLY 167 GLY 168 CYS 169 LEU 170 VAL 171 LYS 172 SER 173 ALA 174 SER 175 SER 176 LYS 177 ASP 178 LEU 179 GLY 180 ASN 181 VAL 182 ALA 183 ASP 184 ALA 185 TYR 186 VAL 187 ASN 188 GLU 189 TRP 190 SER 191 THR 192 SER 193 ILE 194 GLU 195 ASN 196 VAL 197 LEU 198 LYS 199 ARG 200 TYR 201 GLY 202 ASN 203 ILE 204 ASN 205 LEU 206 VAL 207 VAL 208 PRO 209 GLY 210 HIS 211 GLY 212 GLU 213 VAL 214 GLY 215 ASP 216 ARG 217 GLY 218 LEU 219 LEU 220 LEU 221 HIS 222 THR 223 LEU 224 ASP 225 LEU 226 LEU 227 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $metallo-beta-lactamase 'Bacillus cereus' 1396 Bacteria . Bacillus cereus 5/B/6 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 $metallo-beta-lactamase 'recombinant technology' . Escherichia coli . pET29 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 $metallo-beta-lactamase 1.4 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 0.001 . M pH 7 . pH pressure 1 . atm temperature 308 . 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 4.677 internal indirect . . . 0.251491 water H 1 protons ppm 4.677 internal direct . . . 1.0 water N 15 protons ppm 4.677 internal indirect . . . 0.101340 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 HN(CO)CA' '3D HNCA' '3D HNCO' '3D HN(CA)CO' 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 metallo-beta-lactamase _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 8 8 VAL H H 8.013 0.006 1 2 8 8 VAL C C 175.485 0.001 1 3 8 8 VAL CA C 61.205 0.001 1 4 8 8 VAL CB C 35.057 0.001 1 5 8 8 VAL N N 121.226 0.010 1 6 9 9 ILE H H 9.222 0.006 1 7 9 9 ILE C C 174.134 0.002 1 8 9 9 ILE CA C 60.435 0.000 1 9 9 9 ILE CB C 40.283 0.001 1 10 9 9 ILE N N 128.163 0.046 1 11 10 10 LYS H H 8.518 0.003 1 12 10 10 LYS C C 177.136 0.000 1 13 10 10 LYS CA C 54.478 0.091 1 14 10 10 LYS CB C 37.068 0.000 1 15 10 10 LYS N N 124.066 0.054 1 16 11 11 ASN H H 8.414 0.004 1 17 11 11 ASN C C 176.190 0.000 1 18 11 11 ASN CA C 51.670 0.000 1 19 11 11 ASN CB C 37.767 0.000 1 20 11 11 ASN N N 119.415 0.037 1 21 13 13 THR H H 7.408 0.004 1 22 13 13 THR C C 175.867 0.001 1 23 13 13 THR CA C 61.497 0.000 1 24 13 13 THR CB C 69.504 0.005 1 25 13 13 THR N N 104.219 0.030 1 26 14 14 GLY H H 7.629 0.005 1 27 14 14 GLY C C 174.619 0.002 1 28 14 14 GLY CA C 46.150 0.001 1 29 14 14 GLY N N 109.962 0.033 1 30 15 15 THR H H 8.138 0.003 1 31 15 15 THR C C 174.287 0.000 1 32 15 15 THR CA C 63.150 0.000 1 33 15 15 THR CB C 69.874 0.001 1 34 15 15 THR N N 111.525 0.007 1 35 16 16 ILE H H 7.878 0.006 1 36 16 16 ILE C C 174.464 0.000 1 37 16 16 ILE CA C 61.206 0.001 1 38 16 16 ILE CB C 41.692 0.000 1 39 16 16 ILE N N 119.578 0.063 1 40 17 17 SER H H 9.127 0.003 1 41 17 17 SER C C 173.574 0.000 1 42 17 17 SER CA C 56.338 0.000 1 43 17 17 SER CB C 66.669 0.005 1 44 17 17 SER N N 119.300 0.035 1 45 18 18 ILE H H 9.427 0.005 1 46 18 18 ILE C C 175.375 0.004 1 47 18 18 ILE CA C 59.354 0.001 1 48 18 18 ILE CB C 40.575 0.000 1 49 18 18 ILE N N 119.927 0.079 1 50 19 19 SER H H 9.334 0.005 1 51 19 19 SER C C 174.002 0.000 1 52 19 19 SER CA C 56.524 0.001 1 53 19 19 SER CB C 65.429 0.003 1 54 19 19 SER N N 118.059 0.018 1 55 20 20 GLN H H 8.522 0.003 1 56 20 20 GLN C C 175.766 0.000 1 57 20 20 GLN CA C 58.224 0.001 1 58 20 20 GLN CB C 29.158 0.001 1 59 20 20 GLN N N 129.218 0.005 1 60 21 21 LEU H H 8.508 0.005 1 61 21 21 LEU C C 176.934 0.000 1 62 21 21 LEU CA C 56.010 0.098 1 63 21 21 LEU CB C 41.988 0.616 1 64 21 21 LEU N N 125.641 0.062 1 65 22 22 ASN H H 8.148 0.003 1 66 22 22 ASN C C 174.212 0.000 1 67 22 22 ASN CA C 52.217 0.000 1 68 22 22 ASN CB C 38.989 0.000 1 69 22 22 ASN N N 114.721 0.016 1 70 24 24 ASN H H 8.232 0.003 1 71 24 24 ASN C C 173.439 0.000 1 72 24 24 ASN CA C 53.953 0.000 1 73 24 24 ASN CB C 41.321 0.000 1 74 24 24 ASN N N 113.137 0.044 1 75 25 25 VAL H H 7.506 0.007 1 76 25 25 VAL C C 173.219 0.000 1 77 25 25 VAL CA C 62.426 0.002 1 78 25 25 VAL CB C 34.086 0.000 1 79 25 25 VAL N N 119.704 0.014 1 80 26 26 TRP H H 9.455 0.003 1 81 26 26 TRP C C 174.848 0.000 1 82 26 26 TRP CA C 55.377 0.000 1 83 26 26 TRP CB C 31.087 0.000 1 84 26 26 TRP N N 128.338 0.040 1 85 27 27 VAL H H 9.961 0.004 1 86 27 27 VAL C C 176.938 0.000 1 87 27 27 VAL CA C 61.396 0.000 1 88 27 27 VAL CB C 34.337 0.000 1 89 27 27 VAL N N 123.830 0.034 1 90 28 28 HIS H H 8.457 0.004 1 91 28 28 HIS C C 172.150 0.000 1 92 28 28 HIS CA C 53.700 0.000 1 93 28 28 HIS CB C 32.846 0.001 1 94 28 28 HIS N N 125.715 0.047 1 95 29 29 THR H H 9.353 0.006 1 96 29 29 THR C C 174.975 0.000 1 97 29 29 THR CA C 61.371 0.001 1 98 29 29 THR CB C 72.509 0.000 1 99 29 29 THR N N 121.615 0.049 1 100 30 30 GLU H H 9.043 0.002 1 101 30 30 GLU C C 176.160 0.001 1 102 30 30 GLU CA C 54.545 0.000 1 103 30 30 GLU CB C 33.903 0.000 1 104 30 30 GLU N N 122.764 0.044 1 105 31 31 LEU H H 8.868 0.003 1 106 31 31 LEU C C 174.775 0.000 1 107 31 31 LEU CA C 54.301 0.000 1 108 31 31 LEU CB C 42.986 0.000 1 109 31 31 LEU N N 123.998 0.017 1 110 32 32 GLY H H 8.005 0.003 1 111 32 32 GLY C C 171.489 0.000 1 112 32 32 GLY CA C 42.698 0.002 1 113 32 32 GLY N N 111.359 0.041 1 114 33 33 TYR H H 7.670 0.003 1 115 33 33 TYR C C 175.171 0.000 1 116 33 33 TYR CA C 57.271 0.000 1 117 33 33 TYR CB C 39.743 0.001 1 118 33 33 TYR N N 120.457 0.039 1 119 34 34 PHE H H 8.472 0.003 1 120 34 34 PHE C C 175.686 0.000 1 121 34 34 PHE CA C 56.861 0.000 1 122 34 34 PHE CB C 40.722 0.000 1 123 34 34 PHE N N 122.858 0.041 1 124 36 36 GLY H H 8.214 0.005 1 125 36 36 GLY C C 173.394 0.000 1 126 36 36 GLY CA C 45.211 0.001 1 127 36 36 GLY N N 105.011 0.057 1 128 37 37 GLU H H 7.638 0.004 1 129 37 37 GLU C C 174.109 0.000 1 130 37 37 GLU CA C 54.644 0.000 1 131 37 37 GLU CB C 32.312 0.000 1 132 37 37 GLU N N 120.439 0.043 1 133 38 38 ALA H H 8.400 0.005 1 134 38 38 ALA C C 177.518 0.000 1 135 38 38 ALA CA C 51.075 0.001 1 136 38 38 ALA CB C 19.371 0.000 1 137 38 38 ALA N N 126.157 0.017 1 138 39 39 VAL H H 8.984 0.003 1 139 39 39 VAL C C 174.216 0.000 1 140 39 39 VAL CA C 58.991 0.000 1 141 39 39 VAL CB C 34.278 0.000 1 142 39 39 VAL N N 125.516 0.041 1 143 41 41 SER H H 8.634 0.003 1 144 41 41 SER C C 172.895 0.000 1 145 41 41 SER CA C 57.926 0.001 1 146 41 41 SER CB C 63.931 0.001 1 147 41 41 SER N N 117.217 0.042 1 148 42 42 ASN H H 8.654 0.007 1 149 42 42 ASN C C 176.536 0.000 1 150 42 42 ASN CA C 51.266 0.001 1 151 42 42 ASN CB C 42.513 0.000 1 152 42 42 ASN N N 119.921 0.045 1 153 43 43 GLY H H 8.493 0.003 1 154 43 43 GLY C C 173.984 0.000 1 155 43 43 GLY CA C 44.087 0.002 1 156 43 43 GLY N N 107.790 0.041 1 157 44 44 LEU H H 8.763 0.004 1 158 44 44 LEU C C 176.947 0.000 1 159 44 44 LEU CA C 53.540 0.001 1 160 44 44 LEU CB C 47.086 0.009 1 161 44 44 LEU N N 116.212 0.018 1 162 45 45 VAL H H 9.865 0.004 1 163 45 45 VAL C C 173.270 0.000 1 164 45 45 VAL CA C 62.235 0.134 1 165 45 45 VAL CB C 34.093 0.007 1 166 45 45 VAL N N 123.155 0.038 1 167 46 46 LEU H H 9.502 0.006 1 168 46 46 LEU C C 174.876 0.000 1 169 46 46 LEU CA C 52.757 0.001 1 170 46 46 LEU CB C 40.995 0.000 1 171 46 46 LEU N N 125.888 0.021 1 172 47 47 ASN H H 8.906 0.003 1 173 47 47 ASN C C 174.233 0.000 1 174 47 47 ASN CA C 52.257 0.004 1 175 47 47 ASN CB C 38.037 0.014 1 176 47 47 ASN N N 123.077 0.025 1 177 48 48 THR H H 7.314 0.004 1 178 48 48 THR C C 176.197 0.000 1 179 48 48 THR CA C 59.792 0.000 1 180 48 48 THR CB C 71.827 0.000 1 181 48 48 THR N N 115.703 0.043 1 182 50 50 LYS H H 8.077 0.004 1 183 50 50 LYS C C 175.717 0.003 1 184 50 50 LYS CA C 55.011 0.001 1 185 50 50 LYS CB C 33.213 0.001 1 186 50 50 LYS N N 120.610 0.021 1 187 51 51 GLY H H 7.264 0.003 1 188 51 51 GLY C C 173.249 0.000 1 189 51 51 GLY CA C 44.563 0.024 1 190 51 51 GLY N N 106.660 0.046 1 191 52 52 LEU H H 8.935 0.005 1 192 52 52 LEU C C 175.322 0.000 1 193 52 52 LEU CA C 53.553 0.001 1 194 52 52 LEU CB C 43.920 0.000 1 195 52 52 LEU N N 120.089 0.049 1 196 53 53 VAL H H 8.587 0.002 1 197 53 53 VAL C C 175.738 0.000 1 198 53 53 VAL CA C 59.782 0.001 1 199 53 53 VAL CB C 34.597 0.000 1 200 53 53 VAL N N 121.397 0.028 1 201 54 54 LEU H H 8.505 0.003 1 202 54 54 LEU C C 177.143 0.000 1 203 54 54 LEU CA C 52.761 0.002 1 204 54 54 LEU CB C 43.459 0.000 1 205 54 54 LEU N N 124.229 0.034 1 206 55 55 VAL H H 9.286 0.005 1 207 55 55 VAL C C 175.924 0.000 1 208 55 55 VAL CA C 64.035 0.001 1 209 55 55 VAL CB C 31.739 0.001 1 210 55 55 VAL N N 123.179 0.055 1 211 56 56 ASP H H 9.259 0.006 1 212 56 56 ASP C C 173.816 0.006 1 213 56 56 ASP CA C 58.437 0.000 1 214 56 56 ASP CB C 41.457 0.001 1 215 56 56 ASP N N 120.430 0.034 1 216 57 57 SER H H 8.113 0.008 1 217 57 57 SER C C 170.096 0.000 1 218 57 57 SER CA C 54.934 0.004 1 219 57 57 SER CB C 65.768 0.002 1 220 57 57 SER N N 113.761 0.049 1 221 58 58 SER H H 7.526 0.005 1 222 58 58 SER C C 173.994 0.000 1 223 58 58 SER CA C 57.215 0.001 1 224 58 58 SER CB C 63.768 0.000 1 225 58 58 SER N N 115.680 0.037 1 226 59 59 TRP H H 7.500 0.003 1 227 59 59 TRP C C 175.950 0.000 1 228 59 59 TRP CA C 58.472 0.001 1 229 59 59 TRP CB C 31.710 0.000 1 230 59 59 TRP N N 109.789 0.046 1 231 60 60 ASP H H 7.275 0.002 1 232 60 60 ASP C C 177.499 0.000 1 233 60 60 ASP CA C 52.447 0.000 1 234 60 60 ASP CB C 42.781 0.000 1 235 60 60 ASP N N 108.959 0.023 1 236 61 61 ASP H H 8.462 0.003 1 237 61 61 ASP CA C 59.381 0.000 1 238 61 61 ASP CB C 42.359 0.002 1 239 61 61 ASP N N 117.715 0.037 1 240 62 62 LYS H H 8.169 0.004 1 241 62 62 LYS C C 180.485 0.003 1 242 62 62 LYS CA C 60.251 0.001 1 243 62 62 LYS CB C 32.126 0.000 1 244 62 62 LYS N N 124.154 0.055 1 245 63 63 LEU H H 9.493 0.005 1 246 63 63 LEU C C 179.086 0.005 1 247 63 63 LEU CA C 57.742 0.001 1 248 63 63 LEU CB C 43.879 0.000 1 249 63 63 LEU N N 121.575 0.047 1 250 64 64 THR H H 7.662 0.006 1 251 64 64 THR C C 175.214 0.000 1 252 64 64 THR CA C 68.579 0.020 1 253 64 64 THR CB C 67.494 0.049 1 254 64 64 THR N N 113.419 0.036 1 255 65 65 LYS H H 8.588 0.002 1 256 65 65 LYS C C 177.320 0.000 1 257 65 65 LYS CA C 60.989 0.001 1 258 65 65 LYS CB C 32.417 0.000 1 259 65 65 LYS N N 121.839 0.026 1 260 66 66 GLU H H 7.575 0.001 1 261 66 66 GLU C C 178.532 0.000 1 262 66 66 GLU CA C 59.792 0.002 1 263 66 66 GLU CB C 29.318 0.000 1 264 66 66 GLU N N 118.322 0.005 1 265 67 67 LEU H H 8.443 0.006 1 266 67 67 LEU C C 177.527 0.016 1 267 67 67 LEU CA C 58.515 0.001 1 268 67 67 LEU CB C 41.506 0.006 1 269 67 67 LEU N N 121.523 0.039 1 270 68 68 ILE H H 8.212 0.001 1 271 68 68 ILE C C 177.192 0.000 1 272 68 68 ILE CA C 65.649 0.000 1 273 68 68 ILE CB C 37.594 0.001 1 274 68 68 ILE N N 117.972 0.013 1 275 69 69 GLU H H 8.324 0.003 1 276 69 69 GLU C C 179.604 0.015 1 277 69 69 GLU CA C 59.878 0.000 1 278 69 69 GLU CB C 29.160 0.000 1 279 69 69 GLU N N 118.130 0.040 1 280 70 70 MET H H 8.393 0.007 1 281 70 70 MET C C 179.795 0.000 1 282 70 70 MET CA C 59.763 0.000 1 283 70 70 MET CB C 33.985 0.000 1 284 70 70 MET N N 118.387 0.047 1 285 71 71 VAL H H 8.414 0.003 1 286 71 71 VAL C C 177.478 0.000 1 287 71 71 VAL CA C 65.298 0.001 1 288 71 71 VAL CB C 30.848 0.000 1 289 71 71 VAL N N 112.635 0.050 1 290 72 72 GLU H H 8.772 0.004 1 291 72 72 GLU C C 180.829 0.001 1 292 72 72 GLU CA C 60.214 0.004 1 293 72 72 GLU CB C 28.791 0.000 1 294 72 72 GLU N N 123.033 0.041 1 295 73 73 LYS H H 7.656 0.004 1 296 73 73 LYS C C 178.464 0.000 1 297 73 73 LYS CA C 58.945 0.003 1 298 73 73 LYS CB C 32.495 0.000 1 299 73 73 LYS N N 118.264 0.052 1 300 74 74 LYS H H 7.602 0.004 1 301 74 74 LYS C C 177.883 0.011 1 302 74 74 LYS CA C 58.159 0.000 1 303 74 74 LYS CB C 31.737 0.002 1 304 74 74 LYS N N 117.782 0.057 1 305 75 75 PHE H H 8.142 0.004 1 306 75 75 PHE C C 174.788 0.000 1 307 75 75 PHE CA C 58.542 0.000 1 308 75 75 PHE CB C 39.205 0.001 1 309 75 75 PHE N N 112.888 0.025 1 310 76 76 LYS H H 7.691 0.004 1 311 76 76 LYS C C 174.988 0.000 1 312 76 76 LYS CA C 56.975 0.039 1 313 76 76 LYS CB C 28.662 0.001 1 314 76 76 LYS N N 116.610 0.045 1 315 77 77 LYS H H 7.421 0.003 1 316 77 77 LYS C C 173.484 0.000 1 317 77 77 LYS CA C 54.638 0.000 1 318 77 77 LYS CB C 37.834 0.001 1 319 77 77 LYS N N 115.466 0.063 1 320 78 78 ARG H H 8.059 0.002 1 321 78 78 ARG C C 177.414 0.000 1 322 78 78 ARG CA C 54.411 0.000 1 323 78 78 ARG CB C 31.798 0.001 1 324 78 78 ARG N N 116.666 0.013 1 325 79 79 VAL H H 10.125 0.005 1 326 79 79 VAL C C 176.366 0.002 1 327 79 79 VAL CA C 62.132 0.058 1 328 79 79 VAL CB C 31.473 0.001 1 329 79 79 VAL N N 123.631 0.052 1 330 80 80 THR H H 8.942 0.003 1 331 80 80 THR C C 176.181 0.000 1 332 80 80 THR CA C 62.461 0.002 1 333 80 80 THR CB C 69.150 0.000 1 334 80 80 THR N N 116.571 0.010 1 335 81 81 ASP H H 7.187 0.004 1 336 81 81 ASP C C 173.210 0.000 1 337 81 81 ASP CA C 52.984 0.042 1 338 81 81 ASP CB C 47.677 0.016 1 339 81 81 ASP N N 119.340 0.018 1 340 82 82 VAL H H 9.359 0.004 1 341 82 82 VAL C C 174.348 0.000 1 342 82 82 VAL CA C 59.292 0.000 1 343 82 82 VAL CB C 36.316 0.000 1 344 82 82 VAL N N 119.276 0.032 1 345 83 83 ILE H H 8.846 0.008 1 346 83 83 ILE C C 173.376 0.000 1 347 83 83 ILE CA C 60.596 0.000 1 348 83 83 ILE CB C 40.546 0.001 1 349 83 83 ILE N N 127.122 0.053 1 350 84 84 ILE H H 8.706 0.004 1 351 84 84 ILE C C 177.720 0.002 1 352 84 84 ILE CA C 58.274 0.000 1 353 84 84 ILE CB C 37.556 0.001 1 354 84 84 ILE N N 129.843 0.041 1 355 85 85 THR H H 10.799 0.003 1 356 85 85 THR C C 177.101 0.000 1 357 85 85 THR CA C 63.802 0.000 1 358 85 85 THR CB C 69.723 0.000 1 359 85 85 THR N N 118.629 0.041 1 360 86 86 HIS H H 7.148 0.003 1 361 86 86 HIS C C 172.356 0.000 1 362 86 86 HIS CA C 58.386 0.004 1 363 86 86 HIS CB C 28.033 0.001 1 364 86 86 HIS N N 107.063 0.056 1 365 87 87 ALA H H 8.773 0.006 1 366 87 87 ALA C C 176.018 0.042 1 367 87 87 ALA CA C 51.606 0.038 1 368 87 87 ALA CB C 17.651 0.001 1 369 87 87 ALA N N 121.087 0.007 1 370 88 88 HIS H H 6.110 0.007 1 371 88 88 HIS C C 177.302 0.000 1 372 88 88 HIS CA C 52.557 0.000 1 373 88 88 HIS CB C 36.299 0.000 1 374 88 88 HIS N N 114.547 0.047 1 375 90 90 ASP H H 8.618 0.005 1 376 90 90 ASP C C 172.908 0.001 1 377 90 90 ASP CA C 56.024 0.000 1 378 90 90 ASP CB C 34.779 0.003 1 379 90 90 ASP N N 107.254 0.016 1 380 91 91 ARG H H 6.682 0.007 1 381 91 91 ARG C C 180.144 0.005 1 382 91 91 ARG CA C 54.886 0.000 1 383 91 91 ARG CB C 33.611 0.003 1 384 91 91 ARG N N 106.053 0.071 1 385 92 92 ILE H H 7.457 0.004 1 386 92 92 ILE C C 174.201 0.000 1 387 92 92 ILE CA C 61.384 0.000 1 388 92 92 ILE CB C 42.434 0.000 1 389 92 92 ILE N N 117.645 0.034 1 390 93 93 GLY H H 8.235 0.004 1 391 93 93 GLY C C 175.419 0.002 1 392 93 93 GLY CA C 47.236 0.001 1 393 93 93 GLY N N 114.673 0.045 1 394 94 94 GLY H H 7.234 0.005 1 395 94 94 GLY C C 175.234 0.001 1 396 94 94 GLY CA C 44.988 0.000 1 397 94 94 GLY N N 105.349 0.050 1 398 95 95 MET H H 7.580 0.003 1 399 95 95 MET C C 177.932 0.002 1 400 95 95 MET CA C 56.969 0.000 1 401 95 95 MET CB C 31.751 0.000 1 402 95 95 MET N N 117.825 0.017 1 403 96 96 LYS H H 9.378 0.004 1 404 96 96 LYS C C 179.191 0.007 1 405 96 96 LYS CA C 61.342 0.001 1 406 96 96 LYS CB C 31.184 0.000 1 407 96 96 LYS N N 120.186 0.049 1 408 97 97 THR H H 8.020 0.003 1 409 97 97 THR C C 175.945 0.000 1 410 97 97 THR CA C 67.106 0.000 1 411 97 97 THR CB C 68.222 0.001 1 412 97 97 THR N N 118.555 0.053 1 413 98 98 LEU H H 7.815 0.001 1 414 98 98 LEU C C 178.656 0.000 1 415 98 98 LEU CA C 58.392 0.003 1 416 98 98 LEU CB C 39.081 0.000 1 417 98 98 LEU N N 118.539 0.057 1 418 99 99 LYS H H 8.241 0.004 1 419 99 99 LYS C C 181.005 0.000 1 420 99 99 LYS CA C 59.156 0.001 1 421 99 99 LYS CB C 31.807 0.000 1 422 99 99 LYS N N 118.231 0.041 1 423 100 100 GLU H H 8.403 0.005 1 424 100 100 GLU C C 178.325 0.000 1 425 100 100 GLU CA C 59.156 0.001 1 426 100 100 GLU CB C 29.686 0.001 1 427 100 100 GLU N N 120.893 0.015 1 428 101 101 ARG H H 7.527 0.004 1 429 101 101 ARG C C 176.457 0.000 1 430 101 101 ARG CA C 55.699 0.001 1 431 101 101 ARG CB C 31.487 0.000 1 432 101 101 ARG N N 115.090 0.057 1 433 102 102 GLY H H 7.816 0.001 1 434 102 102 GLY C C 174.650 0.000 1 435 102 102 GLY CA C 46.637 0.001 1 436 102 102 GLY N N 109.298 0.048 1 437 103 103 ILE H H 8.092 0.002 1 438 103 103 ILE C C 175.253 0.000 1 439 103 103 ILE CA C 61.503 0.012 1 440 103 103 ILE CB C 38.604 0.001 1 441 103 103 ILE N N 122.066 0.052 1 442 104 104 LYS H H 7.362 0.004 1 443 104 104 LYS C C 174.047 0.002 1 444 104 104 LYS CA C 56.929 0.040 1 445 104 104 LYS CB C 33.085 0.059 1 446 104 104 LYS N N 127.002 0.051 1 447 105 105 ALA H H 8.505 0.003 1 448 105 105 ALA C C 174.109 0.001 1 449 105 105 ALA CA C 49.410 0.034 1 450 105 105 ALA CB C 19.074 0.007 1 451 105 105 ALA N N 129.233 0.058 1 452 106 106 HIS H H 9.276 0.003 1 453 106 106 HIS C C 174.276 0.000 1 454 106 106 HIS CA C 55.886 0.004 1 455 106 106 HIS CB C 29.645 0.000 1 456 106 106 HIS N N 121.612 0.059 1 457 107 107 SER H H 8.421 0.003 1 458 107 107 SER C C 173.619 0.006 1 459 107 107 SER CA C 58.445 0.000 1 460 107 107 SER CB C 67.268 0.005 1 461 107 107 SER N N 114.759 0.063 1 462 108 108 THR H H 10.078 0.005 1 463 108 108 THR C C 178.292 0.000 1 464 108 108 THR CA C 61.559 0.000 1 465 108 108 THR CB C 70.244 0.000 1 466 108 108 THR N N 113.946 0.041 1 467 110 110 LEU H H 8.098 0.007 1 468 110 110 LEU C C 178.335 0.000 1 469 110 110 LEU CA C 57.840 0.002 1 470 110 110 LEU CB C 40.841 0.000 1 471 110 110 LEU N N 120.838 0.006 1 472 111 111 THR H H 7.999 0.003 1 473 111 111 THR C C 176.232 0.000 1 474 111 111 THR CA C 66.376 0.000 1 475 111 111 THR CB C 67.528 0.000 1 476 111 111 THR N N 117.192 0.033 1 477 112 112 ALA H H 7.402 0.006 1 478 112 112 ALA C C 178.310 0.000 1 479 112 112 ALA CA C 56.015 0.001 1 480 112 112 ALA CB C 17.320 0.000 1 481 112 112 ALA N N 121.724 0.041 1 482 113 113 GLU H H 7.925 0.003 1 483 113 113 GLU C C 180.017 0.000 1 484 113 113 GLU CA C 59.338 0.001 1 485 113 113 GLU CB C 29.609 0.000 1 486 113 113 GLU N N 119.018 0.040 1 487 114 114 LEU H H 8.446 0.008 1 488 114 114 LEU C C 179.520 0.000 1 489 114 114 LEU CA C 57.694 0.001 1 490 114 114 LEU CB C 41.255 0.000 1 491 114 114 LEU N N 120.889 0.029 1 492 115 115 ALA H H 8.784 0.003 1 493 115 115 ALA C C 178.891 0.000 1 494 115 115 ALA CA C 56.109 0.001 1 495 115 115 ALA CB C 18.613 0.017 1 496 115 115 ALA N N 123.058 0.039 1 497 116 116 LYS H H 7.627 0.004 1 498 116 116 LYS C C 181.121 0.000 1 499 116 116 LYS CA C 59.019 0.002 1 500 116 116 LYS CB C 32.353 0.001 1 501 116 116 LYS N N 117.592 0.043 1 502 117 117 LYS H H 8.039 0.004 1 503 117 117 LYS C C 177.559 0.001 1 504 117 117 LYS CA C 59.342 0.004 1 505 117 117 LYS CB C 32.753 0.076 1 506 117 117 LYS N N 120.836 0.022 1 507 118 118 ASN H H 7.903 0.003 1 508 118 118 ASN C C 174.595 0.000 1 509 118 118 ASN CA C 53.282 0.049 1 510 118 118 ASN CB C 39.607 0.007 1 511 118 118 ASN N N 115.386 0.022 1 512 119 119 GLY H H 7.707 0.005 1 513 119 119 GLY C C 174.257 0.000 1 514 119 119 GLY CA C 45.985 0.002 1 515 119 119 GLY N N 106.596 0.016 1 516 120 120 TYR H H 8.211 0.003 1 517 120 120 TYR C C 175.753 0.000 1 518 120 120 TYR CA C 57.123 0.000 1 519 120 120 TYR CB C 40.432 0.000 1 520 120 120 TYR N N 119.974 0.056 1 521 124 124 LEU H H 8.679 0.004 1 522 124 124 LEU C C 179.296 0.022 1 523 124 124 LEU CA C 57.779 0.000 1 524 124 124 LEU CB C 44.013 0.002 1 525 124 124 LEU N N 113.380 0.039 1 526 125 125 GLY H H 7.327 0.005 1 527 125 125 GLY C C 174.215 0.000 1 528 125 125 GLY CA C 47.144 0.001 1 529 125 125 GLY N N 103.003 0.044 1 530 126 126 ASP H H 9.662 0.001 1 531 126 126 ASP C C 176.704 0.000 1 532 126 126 ASP CA C 54.280 0.000 1 533 126 126 ASP CB C 40.226 0.000 1 534 126 126 ASP N N 115.299 0.042 1 535 127 127 LEU H H 8.461 0.005 1 536 127 127 LEU C C 177.516 0.000 1 537 127 127 LEU CA C 54.642 0.000 1 538 127 127 LEU CB C 41.128 0.001 1 539 127 127 LEU N N 121.510 0.022 1 540 128 128 GLN H H 7.762 0.007 1 541 128 128 GLN C C 175.715 0.000 1 542 128 128 GLN CA C 54.501 0.000 1 543 128 128 GLN CB C 29.707 0.000 1 544 128 128 GLN N N 121.467 0.052 1 545 133 133 LEU H H 9.177 0.004 1 546 133 133 LEU C C 175.347 0.024 1 547 133 133 LEU CA C 53.623 0.002 1 548 133 133 LEU CB C 45.577 0.000 1 549 133 133 LEU N N 124.412 0.007 1 550 134 134 LYS H H 7.980 0.002 1 551 134 134 LYS C C 174.596 0.000 1 552 134 134 LYS CA C 55.485 0.000 1 553 134 134 LYS CB C 34.900 0.001 1 554 134 134 LYS N N 122.181 0.018 1 555 135 135 PHE H H 8.630 0.002 1 556 135 135 PHE C C 175.535 0.000 1 557 135 135 PHE CA C 55.807 0.000 1 558 135 135 PHE CB C 40.840 0.000 1 559 135 135 PHE N N 125.453 0.043 1 560 136 136 GLY H H 8.799 0.003 1 561 136 136 GLY C C 173.617 0.000 1 562 136 136 GLY CA C 45.147 0.000 1 563 136 136 GLY N N 110.589 0.038 1 564 138 138 MET H H 8.262 0.004 1 565 138 138 MET C C 175.019 0.002 1 566 138 138 MET CA C 55.312 0.000 1 567 138 138 MET CB C 34.295 0.001 1 568 138 138 MET N N 122.475 0.036 1 569 139 139 LYS H H 7.844 0.003 1 570 139 139 LYS C C 175.448 0.001 1 571 139 139 LYS CA C 56.135 0.000 1 572 139 139 LYS CB C 34.783 0.000 1 573 139 139 LYS N N 126.762 0.075 1 574 140 140 VAL H H 8.618 0.002 1 575 140 140 VAL C C 173.269 0.000 1 576 140 140 VAL CA C 61.248 0.001 1 577 140 140 VAL CB C 36.467 0.000 1 578 140 140 VAL N N 122.274 0.033 1 579 141 141 GLU H H 9.492 0.005 1 580 141 141 GLU C C 175.737 0.000 1 581 141 141 GLU CA C 54.319 0.065 1 582 141 141 GLU CB C 34.165 0.000 1 583 141 141 GLU N N 128.758 0.019 1 584 142 142 THR H H 9.498 0.005 1 585 142 142 THR C C 173.404 0.001 1 586 142 142 THR CA C 60.529 0.000 1 587 142 142 THR CB C 68.658 0.001 1 588 142 142 THR N N 118.153 0.039 1 589 143 143 PHE H H 8.694 0.006 1 590 143 143 PHE C C 173.439 0.000 1 591 143 143 PHE CA C 55.021 0.002 1 592 143 143 PHE CB C 43.051 0.000 1 593 143 143 PHE N N 121.493 0.073 1 594 144 144 TYR H H 8.745 0.004 1 595 144 144 TYR C C 171.894 0.000 1 596 144 144 TYR CA C 53.072 0.000 1 597 144 144 TYR CB C 38.434 0.000 1 598 144 144 TYR N N 130.117 0.022 1 599 147 147 LYS H H 7.865 0.003 1 600 147 147 LYS C C 178.238 0.018 1 601 147 147 LYS CA C 56.131 0.000 1 602 147 147 LYS CB C 34.213 0.001 1 603 147 147 LYS N N 112.515 0.010 1 604 148 148 GLY H H 7.841 0.007 1 605 148 148 GLY C C 171.646 0.026 1 606 148 148 GLY CA C 47.561 0.012 1 607 148 148 GLY N N 106.096 0.057 1 608 149 149 HIS H H 6.664 0.004 1 609 149 149 HIS C C 173.193 0.003 1 610 149 149 HIS CA C 59.270 0.000 1 611 149 149 HIS CB C 27.298 0.001 1 612 149 149 HIS N N 132.868 0.044 1 613 150 150 THR H H 7.316 0.003 1 614 150 150 THR C C 176.762 0.000 1 615 150 150 THR CA C 59.855 0.002 1 616 150 150 THR CB C 72.930 0.002 1 617 150 150 THR N N 102.443 0.044 1 618 151 151 GLU H H 9.731 0.004 1 619 151 151 GLU C C 175.189 0.002 1 620 151 151 GLU CA C 58.166 0.075 1 621 151 151 GLU CB C 30.598 0.000 1 622 151 151 GLU N N 119.539 0.050 1 623 152 152 ASP H H 9.543 0.005 1 624 152 152 ASP C C 174.984 0.004 1 625 152 152 ASP CA C 53.610 0.000 1 626 152 152 ASP CB C 41.673 0.000 1 627 152 152 ASP N N 111.247 0.020 1 628 153 153 ASN H H 6.442 0.006 1 629 153 153 ASN C C 175.495 0.000 1 630 153 153 ASN CA C 54.326 0.079 1 631 153 153 ASN CB C 39.156 0.001 1 632 153 153 ASN N N 115.946 0.048 1 633 154 154 ILE H H 8.290 0.005 1 634 154 154 ILE C C 177.289 0.000 1 635 154 154 ILE CA C 59.755 0.001 1 636 154 154 ILE CB C 42.014 0.001 1 637 154 154 ILE N N 113.065 0.017 1 638 155 155 VAL H H 9.152 0.004 1 639 155 155 VAL C C 173.682 0.007 1 640 155 155 VAL CA C 59.097 0.000 1 641 155 155 VAL CB C 34.120 0.000 1 642 155 155 VAL N N 113.417 0.004 1 643 156 156 VAL H H 7.933 0.004 1 644 156 156 VAL C C 172.403 0.003 1 645 156 156 VAL CA C 61.243 0.001 1 646 156 156 VAL CB C 34.393 0.000 1 647 156 156 VAL N N 118.875 0.007 1 648 157 157 TRP H H 10.096 0.007 1 649 157 157 TRP C C 174.069 0.000 1 650 157 157 TRP CA C 54.224 0.000 1 651 157 157 TRP CB C 34.537 0.000 1 652 157 157 TRP N N 131.330 0.045 1 653 158 158 LEU H H 7.900 0.003 1 654 158 158 LEU C C 175.198 0.000 1 655 158 158 LEU CA C 50.124 0.000 1 656 158 158 LEU CB C 41.043 0.000 1 657 158 158 LEU N N 125.387 0.028 1 658 160 160 GLN H H 8.787 0.005 1 659 160 160 GLN C C 175.846 0.000 1 660 160 160 GLN CA C 57.473 0.000 1 661 160 160 GLN CB C 28.464 0.000 1 662 160 160 GLN N N 114.425 0.039 1 663 161 161 TYR H H 6.493 0.006 1 664 161 161 TYR C C 173.820 0.005 1 665 161 161 TYR CA C 56.162 0.000 1 666 161 161 TYR CB C 41.598 0.005 1 667 161 161 TYR N N 112.478 0.043 1 668 162 162 GLN H H 7.620 0.005 1 669 162 162 GLN C C 174.979 0.007 1 670 162 162 GLN CA C 57.715 0.000 1 671 162 162 GLN CB C 25.778 0.001 1 672 162 162 GLN N N 114.280 0.051 1 673 163 163 ILE H H 6.140 0.004 1 674 163 163 ILE C C 172.258 0.006 1 675 163 163 ILE CA C 60.068 0.001 1 676 163 163 ILE CB C 41.772 0.001 1 677 163 163 ILE N N 115.731 0.033 1 678 164 164 LEU H H 8.993 0.007 1 679 164 164 LEU C C 175.395 0.000 1 680 164 164 LEU CA C 52.641 0.007 1 681 164 164 LEU CB C 46.679 0.032 1 682 164 164 LEU N N 127.526 0.046 1 683 165 165 ALA H H 10.082 0.002 1 684 165 165 ALA C C 176.931 0.000 1 685 165 165 ALA CA C 51.051 0.001 1 686 165 165 ALA CB C 16.591 0.023 1 687 165 165 ALA N N 131.596 0.041 1 688 166 166 GLY H H 8.698 0.005 1 689 166 166 GLY CA C 45.742 0.000 1 690 166 166 GLY N N 113.751 0.062 1 691 167 167 GLY H H 8.494 0.004 1 692 167 167 GLY C C 176.686 0.000 1 693 167 167 GLY CA C 45.502 0.019 1 694 167 167 GLY N N 108.085 0.059 1 695 168 168 CYS H H 7.939 0.005 1 696 168 168 CYS C C 174.211 0.033 1 697 168 168 CYS CA C 61.571 0.000 1 698 168 168 CYS CB C 27.323 0.004 1 699 168 168 CYS N N 125.004 0.011 1 700 169 169 LEU H H 6.655 0.003 1 701 169 169 LEU C C 174.273 0.000 1 702 169 169 LEU CA C 56.275 0.000 1 703 169 169 LEU CB C 44.124 0.001 1 704 169 169 LEU N N 116.122 0.045 1 705 170 170 VAL H H 7.502 0.004 1 706 170 170 VAL C C 174.404 0.001 1 707 170 170 VAL CA C 61.107 0.000 1 708 170 170 VAL CB C 33.926 0.002 1 709 170 170 VAL N N 114.445 0.041 1 710 171 171 LYS H H 8.312 0.003 1 711 171 171 LYS C C 174.628 0.000 1 712 171 171 LYS CA C 52.258 0.000 1 713 171 171 LYS CB C 30.400 0.002 1 714 171 171 LYS N N 124.924 0.026 1 715 172 172 SER H H 8.265 0.008 1 716 172 172 SER C C 175.573 0.000 1 717 172 172 SER CA C 57.718 0.001 1 718 172 172 SER CB C 64.070 0.000 1 719 172 172 SER N N 111.996 0.011 1 720 173 173 ALA H H 8.849 0.003 1 721 173 173 ALA C C 174.766 0.000 1 722 173 173 ALA CA C 54.953 0.000 1 723 173 173 ALA CB C 18.007 0.000 1 724 173 173 ALA N N 123.937 0.021 1 725 175 175 SER H H 7.789 0.006 1 726 175 175 SER CA C 60.278 0.004 1 727 175 175 SER CB C 63.209 0.004 1 728 175 175 SER N N 119.539 0.038 1 729 176 176 LYS H H 8.051 0.004 1 730 176 176 LYS CA C 55.194 0.002 1 731 176 176 LYS CB C 33.049 0.000 1 732 176 176 LYS N N 120.599 0.049 1 733 177 177 ASP H H 7.804 0.003 1 734 177 177 ASP C C 174.872 0.001 1 735 177 177 ASP CA C 52.717 0.006 1 736 177 177 ASP CB C 43.079 0.000 1 737 177 177 ASP N N 116.494 0.042 1 738 178 178 LEU H H 8.350 0.004 1 739 178 178 LEU C C 178.459 0.000 1 740 178 178 LEU N N 115.722 0.017 1 741 179 179 GLY H H 8.857 0.002 1 742 179 179 GLY C C 173.527 0.000 1 743 179 179 GLY CA C 45.357 0.000 1 744 179 179 GLY N N 112.153 0.007 1 745 181 181 VAL H H 8.740 0.003 1 746 181 181 VAL C C 177.177 0.001 1 747 181 181 VAL CA C 60.528 0.000 1 748 181 181 VAL CB C 31.593 0.001 1 749 181 181 VAL N N 121.734 0.039 1 750 182 182 ALA H H 8.172 0.003 1 751 182 182 ALA C C 178.313 0.000 1 752 182 182 ALA CA C 55.886 0.000 1 753 182 182 ALA CB C 18.755 0.003 1 754 182 182 ALA N N 126.604 0.038 1 755 183 183 ASP H H 7.749 0.004 1 756 183 183 ASP C C 173.992 0.000 1 757 183 183 ASP CA C 52.880 0.059 1 758 183 183 ASP CB C 42.050 0.003 1 759 183 183 ASP N N 113.645 0.047 1 760 184 184 ALA H H 6.905 0.004 1 761 184 184 ALA C C 177.383 0.000 1 762 184 184 ALA CA C 51.401 0.079 1 763 184 184 ALA CB C 22.329 0.001 1 764 184 184 ALA N N 119.802 0.038 1 765 185 185 TYR H H 8.846 0.005 1 766 185 185 TYR C C 177.617 0.000 1 767 185 185 TYR CA C 56.687 0.000 1 768 185 185 TYR CB C 38.439 0.049 1 769 185 185 TYR N N 121.409 0.032 1 770 186 186 VAL H H 8.623 0.004 1 771 186 186 VAL C C 177.374 0.000 1 772 186 186 VAL CA C 67.211 0.000 1 773 186 186 VAL CB C 31.892 0.002 1 774 186 186 VAL N N 119.284 0.055 1 775 187 187 ASN H H 8.839 0.004 1 776 187 187 ASN C C 176.572 0.000 1 777 187 187 ASN CA C 55.727 0.001 1 778 187 187 ASN CB C 38.022 0.000 1 779 187 187 ASN N N 117.059 0.036 1 780 188 188 GLU H H 7.855 0.004 1 781 188 188 GLU C C 176.314 0.001 1 782 188 188 GLU CA C 58.050 0.001 1 783 188 188 GLU CB C 31.113 0.000 1 784 188 188 GLU N N 119.509 0.042 1 785 189 189 TRP H H 7.921 0.003 1 786 189 189 TRP C C 178.718 0.001 1 787 189 189 TRP CA C 59.363 0.000 1 788 189 189 TRP CB C 30.793 0.000 1 789 189 189 TRP N N 121.997 0.042 1 790 190 190 SER H H 8.439 0.005 1 791 190 190 SER C C 176.000 0.000 1 792 190 190 SER CA C 62.327 0.000 1 793 190 190 SER N N 113.141 0.036 1 794 191 191 THR H H 7.534 0.006 1 795 191 191 THR C C 176.181 0.000 1 796 191 191 THR CA C 66.282 0.002 1 797 191 191 THR CB C 68.391 0.000 1 798 191 191 THR N N 120.459 0.035 1 799 192 192 SER H H 8.412 0.003 1 800 192 192 SER C C 176.405 0.000 1 801 192 192 SER CA C 62.119 0.001 1 802 192 192 SER N N 119.953 0.052 1 803 193 193 ILE H H 8.162 0.005 1 804 193 193 ILE C C 178.481 0.000 1 805 193 193 ILE CA C 64.236 0.002 1 806 193 193 ILE CB C 35.712 0.003 1 807 193 193 ILE N N 120.824 0.076 1 808 194 194 GLU H H 8.568 0.005 1 809 194 194 GLU C C 179.099 0.002 1 810 194 194 GLU CA C 60.479 0.002 1 811 194 194 GLU CB C 29.087 0.009 1 812 194 194 GLU N N 121.645 0.030 1 813 195 195 ASN H H 8.623 0.003 1 814 195 195 ASN C C 178.749 0.000 1 815 195 195 ASN CA C 55.671 0.001 1 816 195 195 ASN CB C 37.396 0.003 1 817 195 195 ASN N N 118.036 0.035 1 818 196 196 VAL H H 7.694 0.005 1 819 196 196 VAL C C 176.321 0.000 1 820 196 196 VAL CA C 67.399 0.001 1 821 196 196 VAL CB C 31.476 0.000 1 822 196 196 VAL N N 121.837 0.052 1 823 197 197 LEU H H 8.083 0.004 1 824 197 197 LEU C C 178.948 0.000 1 825 197 197 LEU CA C 57.575 0.000 1 826 197 197 LEU CB C 42.098 0.058 1 827 197 197 LEU N N 118.793 0.049 1 828 198 198 LYS H H 8.103 0.003 1 829 198 198 LYS C C 177.332 0.002 1 830 198 198 LYS CA C 58.038 0.000 1 831 198 198 LYS CB C 33.029 0.002 1 832 198 198 LYS N N 115.460 0.017 1 833 199 199 ARG H H 7.116 0.005 1 834 199 199 ARG C C 176.240 0.000 1 835 199 199 ARG CA C 58.729 0.001 1 836 199 199 ARG CB C 30.176 0.000 1 837 199 199 ARG N N 119.469 0.018 1 838 200 200 TYR H H 7.130 0.004 1 839 200 200 TYR C C 174.708 0.002 1 840 200 200 TYR CA C 54.404 0.000 1 841 200 200 TYR CB C 36.758 0.004 1 842 200 200 TYR N N 117.260 0.035 1 843 201 201 GLY H H 7.698 1.057 1 844 201 201 GLY CA C 46.419 0.473 1 845 201 201 GLY N N 109.399 2.028 1 846 202 202 ASN H H 8.354 0.002 1 847 202 202 ASN C C 174.185 0.000 1 848 202 202 ASN CA C 52.437 0.000 1 849 202 202 ASN CB C 38.328 0.001 1 850 202 202 ASN N N 119.465 0.035 1 851 203 203 ILE H H 7.901 0.009 1 852 203 203 ILE C C 175.607 0.000 1 853 203 203 ILE CA C 63.265 0.000 1 854 203 203 ILE CB C 41.606 0.001 1 855 203 203 ILE N N 120.247 0.030 1 856 204 204 ASN H H 9.083 0.002 1 857 204 204 ASN C C 174.101 0.000 1 858 204 204 ASN CA C 54.776 0.000 1 859 204 204 ASN CB C 40.062 0.001 1 860 204 204 ASN N N 126.025 0.015 1 861 205 205 LEU H H 7.228 0.002 1 862 205 205 LEU C C 174.819 0.000 1 863 205 205 LEU CA C 53.963 0.000 1 864 205 205 LEU CB C 47.336 0.001 1 865 205 205 LEU N N 116.624 0.016 1 866 206 206 VAL H H 8.969 0.005 1 867 206 206 VAL C C 173.580 0.000 1 868 206 206 VAL CA C 60.264 0.000 1 869 206 206 VAL CB C 34.426 0.001 1 870 206 206 VAL N N 121.643 0.046 1 871 207 207 VAL H H 8.955 0.005 1 872 207 207 VAL C C 174.734 0.000 1 873 207 207 VAL CA C 58.142 0.000 1 874 207 207 VAL CB C 33.729 0.000 1 875 207 207 VAL N N 127.034 0.032 1 876 209 209 GLY H H 7.205 0.004 1 877 209 209 GLY C C 172.421 0.000 1 878 209 209 GLY CA C 47.399 0.033 1 879 209 209 GLY N N 108.217 0.025 1 880 210 210 HIS H H 7.675 0.005 1 881 210 210 HIS C C 174.624 0.000 1 882 210 210 HIS CA C 55.160 0.071 1 883 210 210 HIS CB C 30.829 0.000 1 884 210 210 HIS N N 115.079 0.058 1 885 211 211 GLY H H 9.289 0.004 1 886 211 211 GLY C C 173.805 0.004 1 887 211 211 GLY CA C 43.988 0.002 1 888 211 211 GLY N N 112.320 0.042 1 889 212 212 GLU H H 8.252 0.003 1 890 212 212 GLU C C 176.919 0.005 1 891 212 212 GLU CA C 57.258 0.000 1 892 212 212 GLU CB C 30.217 0.000 1 893 212 212 GLU N N 117.523 0.051 1 894 213 213 VAL H H 8.266 0.003 1 895 213 213 VAL C C 175.884 0.002 1 896 213 213 VAL CA C 63.853 0.000 1 897 213 213 VAL CB C 32.399 0.001 1 898 213 213 VAL N N 119.843 0.006 1 899 214 214 GLY H H 8.354 0.005 1 900 214 214 GLY C C 171.838 0.000 1 901 214 214 GLY CA C 45.712 0.001 1 902 214 214 GLY N N 114.112 0.020 1 903 215 215 ASP H H 8.152 0.002 1 904 215 215 ASP C C 176.329 0.000 1 905 215 215 ASP CA C 52.437 0.000 1 906 215 215 ASP CB C 41.997 0.001 1 907 215 215 ASP N N 124.392 0.024 1 908 216 216 ARG H H 8.522 0.004 1 909 216 216 ARG C C 177.269 0.006 1 910 216 216 ARG CA C 59.778 0.000 1 911 216 216 ARG CB C 30.578 0.001 1 912 216 216 ARG N N 117.803 0.032 1 913 217 217 GLY H H 9.203 0.006 1 914 217 217 GLY C C 176.791 0.030 1 915 217 217 GLY CA C 47.120 0.003 1 916 217 217 GLY N N 107.515 0.012 1 917 218 218 LEU H H 8.542 0.005 1 918 218 218 LEU C C 181.114 0.003 1 919 218 218 LEU CA C 59.072 0.000 1 920 218 218 LEU CB C 41.491 0.002 1 921 218 218 LEU N N 121.239 0.026 1 922 219 219 LEU H H 8.031 0.004 1 923 219 219 LEU C C 177.418 0.002 1 924 219 219 LEU CA C 59.572 0.000 1 925 219 219 LEU CB C 40.451 0.002 1 926 219 219 LEU N N 120.579 0.001 1 927 220 220 LEU H H 6.805 0.003 1 928 220 220 LEU C C 179.253 0.000 1 929 220 220 LEU CA C 57.932 0.009 1 930 220 220 LEU CB C 40.378 0.007 1 931 220 220 LEU N N 118.590 0.012 1 932 221 221 HIS H H 8.831 0.004 1 933 221 221 HIS C C 176.492 0.000 1 934 221 221 HIS CA C 58.786 0.001 1 935 221 221 HIS CB C 29.931 0.000 1 936 221 221 HIS N N 119.650 0.051 1 937 222 222 THR H H 7.610 0.004 1 938 222 222 THR C C 175.050 0.000 1 939 222 222 THR N N 114.406 0.003 1 940 223 223 LEU H H 7.388 0.003 1 941 223 223 LEU C C 179.749 0.001 1 942 223 223 LEU CA C 58.391 0.001 1 943 223 223 LEU CB C 41.645 0.001 1 944 223 223 LEU N N 118.028 0.051 1 945 224 224 ASP H H 7.652 0.004 1 946 224 224 ASP C C 178.739 0.000 1 947 224 224 ASP CA C 57.382 0.000 1 948 224 224 ASP CB C 40.108 0.000 1 949 224 224 ASP N N 120.045 0.041 1 950 225 225 LEU H H 7.373 0.003 1 951 225 225 LEU C C 177.751 0.000 1 952 225 225 LEU CA C 56.127 0.000 1 953 225 225 LEU CB C 42.235 0.002 1 954 225 225 LEU N N 118.629 0.015 1 955 226 226 LEU H H 7.046 0.004 1 956 226 226 LEU C C 176.144 0.005 1 957 226 226 LEU CA C 55.318 0.001 1 958 226 226 LEU CB C 43.757 0.001 1 959 226 226 LEU N N 119.177 0.024 1 960 227 227 LYS H H 7.037 0.002 1 961 227 227 LYS C C 181.423 0.000 1 962 227 227 LYS CA C 58.488 0.000 1 963 227 227 LYS CB C 33.571 0.000 1 964 227 227 LYS N N 125.508 0.046 1 stop_ save_