data_25904 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C, and 15N backbone resonance assignment of the monomeric 2-Deoxy-D-ribose-5-phosphate aldolase (DERA) mutant (K58E-Y96W) ; _BMRB_accession_number 25904 _BMRB_flat_file_name bmr25904.str _Entry_type original _Submission_date 2015-11-20 _Accession_date 2015-11-20 _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 Dick Markus . . 2 Hartmann Rudolf . . 3 Schwarten Melanie . . 4 Willbold Dieter . . 5 Pietruszka Joerg . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 244 "13C chemical shifts" 507 "15N chemical shifts" 244 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-09 original BMRB . stop_ _Original_release_date 2015-11-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanism-based inhibition of an aldolase at high concentrations of its natural substrate acetaldehyde: structural insights and protective strategies ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dick Markus . . 2 Hartmann Rudolf . . 3 Weiergraeber Oliver H. . 4 Bisterfeld Carolin . . 5 Classen Thomas . . 6 Schwarten Melanie . . 7 Neudecker Philipp . . 8 Willbold Dieter . . 9 Pietruszka Joerg . . stop_ _Journal_abbreviation 'Chem. Sci.' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4492 _Page_last 4502 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DERA mutant (K58E-Y96W)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DERA MON' $DERA_MON stop_ _System_molecular_weight 28583.5691 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DERA_MON _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DERA_MON _Molecular_mass 28583.5691 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 265 _Mol_residue_sequence ; MTDLKASSLRALKLMDLTTL NDDDTDEKVIALCHQAKTPV GNTAAICIYPRFIPIARETL KEQGTPEIRIATVTNFPHGN DDIDIALAETRAAIAWGADE VDVVFPYRALMAGNEQVGFD LVKACKEACAAANVLLKVII ETGELKDEALIRKASEISIK AGADFIKTSTGKVAVNATPE SARIMMEVIRDMGVEKTVGF KPAGGVRTAEDAQKYLAIAD ELFGADWADARHYRFGASSL LASLLKALGHGDGKSASSYH HHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 ASP 4 4 LEU 5 5 LYS 6 6 ALA 7 7 SER 8 8 SER 9 9 LEU 10 10 ARG 11 11 ALA 12 12 LEU 13 13 LYS 14 14 LEU 15 15 MET 16 16 ASP 17 17 LEU 18 18 THR 19 19 THR 20 20 LEU 21 21 ASN 22 22 ASP 23 23 ASP 24 24 ASP 25 25 THR 26 26 ASP 27 27 GLU 28 28 LYS 29 29 VAL 30 30 ILE 31 31 ALA 32 32 LEU 33 33 CYS 34 34 HIS 35 35 GLN 36 36 ALA 37 37 LYS 38 38 THR 39 39 PRO 40 40 VAL 41 41 GLY 42 42 ASN 43 43 THR 44 44 ALA 45 45 ALA 46 46 ILE 47 47 CYS 48 48 ILE 49 49 TYR 50 50 PRO 51 51 ARG 52 52 PHE 53 53 ILE 54 54 PRO 55 55 ILE 56 56 ALA 57 57 ARG 58 58 GLU 59 59 THR 60 60 LEU 61 61 LYS 62 62 GLU 63 63 GLN 64 64 GLY 65 65 THR 66 66 PRO 67 67 GLU 68 68 ILE 69 69 ARG 70 70 ILE 71 71 ALA 72 72 THR 73 73 VAL 74 74 THR 75 75 ASN 76 76 PHE 77 77 PRO 78 78 HIS 79 79 GLY 80 80 ASN 81 81 ASP 82 82 ASP 83 83 ILE 84 84 ASP 85 85 ILE 86 86 ALA 87 87 LEU 88 88 ALA 89 89 GLU 90 90 THR 91 91 ARG 92 92 ALA 93 93 ALA 94 94 ILE 95 95 ALA 96 96 TRP 97 97 GLY 98 98 ALA 99 99 ASP 100 100 GLU 101 101 VAL 102 102 ASP 103 103 VAL 104 104 VAL 105 105 PHE 106 106 PRO 107 107 TYR 108 108 ARG 109 109 ALA 110 110 LEU 111 111 MET 112 112 ALA 113 113 GLY 114 114 ASN 115 115 GLU 116 116 GLN 117 117 VAL 118 118 GLY 119 119 PHE 120 120 ASP 121 121 LEU 122 122 VAL 123 123 LYS 124 124 ALA 125 125 CYS 126 126 LYS 127 127 GLU 128 128 ALA 129 129 CYS 130 130 ALA 131 131 ALA 132 132 ALA 133 133 ASN 134 134 VAL 135 135 LEU 136 136 LEU 137 137 LYS 138 138 VAL 139 139 ILE 140 140 ILE 141 141 GLU 142 142 THR 143 143 GLY 144 144 GLU 145 145 LEU 146 146 LYS 147 147 ASP 148 148 GLU 149 149 ALA 150 150 LEU 151 151 ILE 152 152 ARG 153 153 LYS 154 154 ALA 155 155 SER 156 156 GLU 157 157 ILE 158 158 SER 159 159 ILE 160 160 LYS 161 161 ALA 162 162 GLY 163 163 ALA 164 164 ASP 165 165 PHE 166 166 ILE 167 167 LYS 168 168 THR 169 169 SER 170 170 THR 171 171 GLY 172 172 LYS 173 173 VAL 174 174 ALA 175 175 VAL 176 176 ASN 177 177 ALA 178 178 THR 179 179 PRO 180 180 GLU 181 181 SER 182 182 ALA 183 183 ARG 184 184 ILE 185 185 MET 186 186 MET 187 187 GLU 188 188 VAL 189 189 ILE 190 190 ARG 191 191 ASP 192 192 MET 193 193 GLY 194 194 VAL 195 195 GLU 196 196 LYS 197 197 THR 198 198 VAL 199 199 GLY 200 200 PHE 201 201 LYS 202 202 PRO 203 203 ALA 204 204 GLY 205 205 GLY 206 206 VAL 207 207 ARG 208 208 THR 209 209 ALA 210 210 GLU 211 211 ASP 212 212 ALA 213 213 GLN 214 214 LYS 215 215 TYR 216 216 LEU 217 217 ALA 218 218 ILE 219 219 ALA 220 220 ASP 221 221 GLU 222 222 LEU 223 223 PHE 224 224 GLY 225 225 ALA 226 226 ASP 227 227 TRP 228 228 ALA 229 229 ASP 230 230 ALA 231 231 ARG 232 232 HIS 233 233 TYR 234 234 ARG 235 235 PHE 236 236 GLY 237 237 ALA 238 238 SER 239 239 SER 240 240 LEU 241 241 LEU 242 242 ALA 243 243 SER 244 244 LEU 245 245 LEU 246 246 LYS 247 247 ALA 248 248 LEU 249 249 GLY 250 250 HIS 251 251 GLY 252 252 ASP 253 253 GLY 254 254 LYS 255 255 SER 256 256 ALA 257 257 SER 258 258 SER 259 259 TYR 260 260 HIS 261 261 HIS 262 262 HIS 263 263 HIS 264 264 HIS 265 265 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UniProt P0A6L0 P0A6L0 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $DERA_MON 'Escherichia coli (strain K12)' 83333 Bacteria . Escherichia coli K12 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 $DERA_MON 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE23) pET21a 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 $DERA_MON 1.0 mM '[U-13C; U-15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task Assignment stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 8.1 loop_ _Vendor _Address _Electronic_address NIH "NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA'" http://spin.niddk.nih.gov/bax/software/NMRPipe/ stop_ loop_ _Task Processing stop_ _Details 'NMRPipe Spectral Processing and Analysis System' save_ save_VnmrJ _Saveframe_category software _Name VnmrJ _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Agilent Technologies (formerly Varian)' 'Lake Forest, CA, USA' . stop_ loop_ _Task Acquisition stop_ _Details 'NMR acquisition and processing software' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $Sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Sample_1 save_ save_HNcaCO_(H[N[ca[CO]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcaCO (H[N[ca[CO]]])' _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_ ####################### # Sample conditions # ####################### save_Condition_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.020 . M pH 6.800 . pH pressure 1.000 . atm temperature 298.150 . 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 carbons' ppm 0.0 internal indirect . . . 1 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCO' 'HNcaCO (H[N[ca[CO]]])' '3D HN(CO)CA' '3D HNCA' stop_ loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Condition_set_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DERA MON' _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 ASP C C 176.264 0.018 1 2 3 3 ASP CA C 54.051 0.007 1 3 4 4 LEU H H 8.713 0.004 1 4 4 4 LEU C C 179.783 0.01 1 5 4 4 LEU CA C 56.317 0.003 1 6 4 4 LEU N N 124.498 0.038 1 7 5 5 LYS H H 8.522 0.004 1 8 5 5 LYS C C 178.104 0.015 1 9 5 5 LYS CA C 61.208 0.006 1 10 5 5 LYS N N 123.004 0.039 1 11 6 6 ALA H H 8.147 0.004 1 12 6 6 ALA C C 181.838 0.007 1 13 6 6 ALA CA C 55.341 0.004 1 14 6 6 ALA N N 122.226 0.035 1 15 7 7 SER H H 8.447 0.004 1 16 7 7 SER C C 176.080 0.048 1 17 7 7 SER CA C 61.780 0.008 1 18 7 7 SER N N 113.223 0.034 1 19 8 8 SER H H 7.886 0.003 1 20 8 8 SER C C 174.710 0.004 1 21 8 8 SER CA C 62.804 0.027 1 22 8 8 SER N N 118.207 0.046 1 23 9 9 LEU H H 7.705 0.003 1 24 9 9 LEU C C 177.426 0.013 1 25 9 9 LEU CA C 57.700 0.002 1 26 9 9 LEU N N 122.357 0.024 1 27 10 10 ARG H H 7.264 0.005 1 28 10 10 ARG C C 178.494 0.002 1 29 10 10 ARG CA C 59.342 0.006 1 30 10 10 ARG N N 116.592 0.029 1 31 11 11 ALA H H 8.392 0.004 1 32 11 11 ALA C C 178.483 0.003 1 33 11 11 ALA CA C 55.169 0.008 1 34 11 11 ALA N N 117.122 0.047 1 35 12 12 LEU H H 7.781 0.004 1 36 12 12 LEU C C 179.028 0.011 1 37 12 12 LEU CA C 60.276 0.008 1 38 12 12 LEU N N 119.185 0.048 1 39 13 13 LYS H H 7.175 0.004 1 40 13 13 LYS C C 176.455 0.015 1 41 13 13 LYS CA C 57.747 0.02 1 42 13 13 LYS N N 114.901 0.048 1 43 14 14 LEU H H 7.467 0.004 1 44 14 14 LEU C C 177.486 0.014 1 45 14 14 LEU CA C 53.483 0.006 1 46 14 14 LEU N N 116.456 0.033 1 47 15 15 MET H H 7.768 0.004 1 48 15 15 MET C C 175.464 0.001 1 49 15 15 MET CA C 59.249 0.006 1 50 15 15 MET N N 119.694 0.04 1 51 16 16 ASP H H 9.124 0.003 1 52 16 16 ASP C C 175.725 0.001 1 53 16 16 ASP CA C 52.809 0.01 1 54 16 16 ASP N N 124.027 0.005 1 55 17 17 LEU H H 8.417 0.003 1 56 17 17 LEU C C 176.559 0.035 1 57 17 17 LEU CA C 56.718 0.011 1 58 17 17 LEU N N 128.827 0.039 1 59 18 18 THR H H 8.328 0.003 1 60 18 18 THR C C 175.105 0.006 1 61 18 18 THR CA C 64.195 0.008 1 62 18 18 THR N N 125.643 0.032 1 63 19 19 THR H H 8.263 0.004 1 64 19 19 THR C C 171.080 0.02 1 65 19 19 THR CA C 62.825 0.01 1 66 19 19 THR N N 122.050 0.06 1 67 20 20 LEU H H 8.622 0.004 1 68 20 20 LEU C C 175.936 0.024 1 69 20 20 LEU CA C 52.799 0.023 1 70 20 20 LEU N N 133.132 0.034 1 71 21 21 ASN H H 8.751 0.003 1 72 21 21 ASN C C 176.820 0.035 1 73 21 21 ASN CA C 52.061 0.03 1 74 21 21 ASN N N 122.152 0.017 1 75 22 22 ASP H H 9.292 0.004 1 76 22 22 ASP C C 176.331 0.008 1 77 22 22 ASP CA C 56.996 0.004 1 78 22 22 ASP N N 123.521 0.022 1 79 23 23 ASP H H 8.186 0.004 1 80 23 23 ASP C C 176.456 0.028 1 81 23 23 ASP CA C 52.290 0.012 1 82 23 23 ASP N N 114.860 0.016 1 83 24 24 ASP H H 7.299 0.004 1 84 24 24 ASP C C 175.208 0.015 1 85 24 24 ASP CA C 57.354 0.009 1 86 24 24 ASP N N 119.964 0.036 1 87 25 25 THR H H 6.294 0.004 1 88 25 25 THR C C 174.569 0.013 1 89 25 25 THR CA C 58.635 0.024 1 90 25 25 THR N N 107.415 0.037 1 91 26 26 ASP H H 9.041 0.003 1 92 26 26 ASP C C 177.643 0.014 1 93 26 26 ASP CA C 58.214 0.017 1 94 26 26 ASP N N 121.459 0.032 1 95 27 27 GLU H H 8.505 0.004 1 96 27 27 GLU C C 179.408 0.022 1 97 27 27 GLU CA C 60.453 0.005 1 98 27 27 GLU N N 116.747 0.04 1 99 28 28 LYS H H 7.589 0.004 1 100 28 28 LYS C C 179.337 0.025 1 101 28 28 LYS CA C 58.768 0.055 1 102 28 28 LYS N N 120.352 0.03 1 103 29 29 VAL H H 7.745 0.004 1 104 29 29 VAL C C 177.722 0.009 1 105 29 29 VAL CA C 67.023 0.045 1 106 29 29 VAL N N 122.314 0.038 1 107 30 30 ILE H H 8.842 0.003 1 108 30 30 ILE C C 177.570 0.03 1 109 30 30 ILE CA C 66.600 0.026 1 110 30 30 ILE N N 124.142 0.029 1 111 31 31 ALA H H 7.537 0.003 1 112 31 31 ALA C C 180.369 0.018 1 113 31 31 ALA CA C 55.239 0.006 1 114 31 31 ALA N N 119.414 0.036 1 115 32 32 LEU H H 7.735 0.004 1 116 32 32 LEU C C 178.734 0.012 1 117 32 32 LEU CA C 58.304 0.002 1 118 32 32 LEU N N 122.388 0.033 1 119 33 33 CYS H H 8.080 0.004 1 120 33 33 CYS C C 177.517 0.014 1 121 33 33 CYS CA C 64.619 0.016 1 122 33 33 CYS N N 115.260 0.032 1 123 34 34 HIS H H 7.751 0.003 1 124 34 34 HIS C C 177.769 0.004 1 125 34 34 HIS CA C 56.386 0.019 1 126 34 34 HIS N N 115.970 0.036 1 127 35 35 GLN H H 8.028 0.005 1 128 35 35 GLN C C 175.785 0.006 1 129 35 35 GLN CA C 57.853 0.006 1 130 35 35 GLN N N 119.806 0.039 1 131 36 36 ALA H H 7.303 0.005 1 132 36 36 ALA C C 175.575 0.033 1 133 36 36 ALA CA C 53.755 0.032 1 134 36 36 ALA N N 118.258 0.047 1 135 37 37 LYS H H 6.743 0.003 1 136 37 37 LYS C C 174.988 0.016 1 137 37 37 LYS CA C 53.700 0.023 1 138 37 37 LYS N N 117.112 0.019 1 139 38 38 THR H H 7.563 0.003 1 140 38 38 THR C C 175.465 0.02 1 141 38 38 THR CA C 60.668 0.02 1 142 38 38 THR N N 116.788 0.042 1 143 39 39 PRO C C 177.280 0.015 1 144 39 39 PRO CA C 64.522 0.02 1 145 40 40 VAL H H 7.535 0.004 1 146 40 40 VAL C C 174.362 0.021 1 147 40 40 VAL CA C 59.488 0.001 1 148 40 40 VAL N N 105.815 0.037 1 149 41 41 GLY H H 6.997 0.004 1 150 41 41 GLY C C 172.701 0.011 1 151 41 41 GLY CA C 43.855 0.024 1 152 41 41 GLY N N 108.437 0.043 1 153 42 42 ASN H H 8.664 0.004 1 154 42 42 ASN C C 176.899 0.019 1 155 42 42 ASN CA C 51.717 0.017 1 156 42 42 ASN N N 120.065 0.044 1 157 43 43 THR H H 8.009 0.005 1 158 43 43 THR C C 173.280 0.021 1 159 43 43 THR CA C 62.599 0.005 1 160 43 43 THR N N 110.422 0.031 1 161 44 44 ALA H H 7.325 0.004 1 162 44 44 ALA C C 179.611 0.014 1 163 44 44 ALA CA C 55.043 0.008 1 164 44 44 ALA N N 121.796 0.04 1 165 45 45 ALA H H 8.647 0.004 1 166 45 45 ALA C C 178.011 0.01 1 167 45 45 ALA CA C 50.991 0.016 1 168 45 45 ALA N N 116.921 0.025 1 169 46 46 ILE H H 8.494 0.004 1 170 46 46 ILE C C 173.836 0.012 1 171 46 46 ILE CA C 59.026 0.002 1 172 46 46 ILE N N 114.382 0.036 1 173 47 47 CYS H H 8.391 0.004 1 174 47 47 CYS C C 172.170 0.016 1 175 47 47 CYS CA C 57.048 0.005 1 176 47 47 CYS N N 123.303 0.032 1 177 48 48 ILE H H 7.828 0.004 1 178 48 48 ILE C C 175.927 0.008 1 179 48 48 ILE CA C 58.960 0.009 1 180 48 48 ILE N N 119.703 0.034 1 181 49 49 TYR H H 9.140 0.003 1 182 49 49 TYR C C 175.976 0.02 1 183 49 49 TYR CA C 59.183 0.02 1 184 49 49 TYR N N 121.412 0.024 1 185 50 50 PRO C C 176.935 0.012 1 186 50 50 PRO CA C 65.796 0.022 1 187 51 51 ARG H H 7.279 0.004 1 188 51 51 ARG C C 176.335 0.033 1 189 51 51 ARG CA C 56.021 0.004 1 190 51 51 ARG N N 110.017 0.039 1 191 52 52 PHE H H 7.345 0.004 1 192 52 52 PHE C C 174.617 0.008 1 193 52 52 PHE CA C 57.552 0.002 1 194 52 52 PHE N N 117.190 0.036 1 195 53 53 ILE H H 7.824 0.004 1 196 53 53 ILE C C 174.187 0.02 1 197 53 53 ILE CA C 68.138 0.02 1 198 53 53 ILE N N 120.312 0.036 1 199 54 54 PRO C C 180.201 0.008 1 200 54 54 PRO CA C 67.062 0.035 1 201 55 55 ILE H H 7.883 0.004 1 202 55 55 ILE C C 178.732 0.006 1 203 55 55 ILE CA C 61.824 0.005 1 204 55 55 ILE N N 117.358 0.034 1 205 56 56 ALA H H 8.316 0.004 1 206 56 56 ALA C C 178.543 0.032 1 207 56 56 ALA CA C 54.896 0.002 1 208 56 56 ALA N N 129.483 0.032 1 209 57 57 ARG H H 9.100 0.004 1 210 57 57 ARG C C 179.576 0.01 1 211 57 57 ARG CA C 59.443 0.03 1 212 57 57 ARG N N 118.868 0.037 1 213 58 58 GLU H H 7.838 0.005 1 214 58 58 GLU C C 178.549 0.002 1 215 58 58 GLU CA C 59.228 0.041 1 216 58 58 GLU N N 117.815 0.015 1 217 59 59 THR H H 8.036 0.002 1 218 59 59 THR C C 177.167 0.011 1 219 59 59 THR CA C 67.362 0.035 1 220 59 59 THR N N 117.793 0.0 1 221 60 60 LEU H H 8.773 0.004 1 222 60 60 LEU C C 178.149 0.016 1 223 60 60 LEU CA C 57.974 0.002 1 224 60 60 LEU N N 121.973 0.042 1 225 61 61 LYS H H 7.751 0.005 1 226 61 61 LYS C C 180.742 0.016 1 227 61 61 LYS CA C 60.156 0.003 1 228 61 61 LYS N N 118.692 0.041 1 229 62 62 GLU H H 8.433 0.003 1 230 62 62 GLU C C 177.967 0.013 1 231 62 62 GLU CA C 59.487 0.002 1 232 62 62 GLU N N 121.729 0.039 1 233 63 63 GLN H H 7.644 0.004 1 234 63 63 GLN C C 175.980 0.011 1 235 63 63 GLN CA C 54.340 0.004 1 236 63 63 GLN N N 112.493 0.032 1 237 64 64 GLY H H 7.938 0.005 1 238 64 64 GLY C C 174.911 0.017 1 239 64 64 GLY CA C 46.107 0.043 1 240 64 64 GLY N N 109.034 0.038 1 241 65 65 THR H H 8.435 0.004 1 242 65 65 THR C C 174.212 0.02 1 243 65 65 THR CA C 57.588 0.02 1 244 65 65 THR N N 107.689 0.024 1 245 66 66 PRO C C 176.587 0.009 1 246 66 66 PRO CA C 64.265 0.008 1 247 67 67 GLU H H 10.020 0.007 1 248 67 67 GLU C C 177.472 0.009 1 249 67 67 GLU CA C 57.233 0.003 1 250 67 67 GLU N N 121.309 0.031 1 251 68 68 ILE H H 7.099 0.005 1 252 68 68 ILE C C 174.265 0.015 1 253 68 68 ILE CA C 64.337 0.009 1 254 68 68 ILE N N 124.235 0.034 1 255 69 69 ARG H H 7.833 0.004 1 256 69 69 ARG C C 175.090 0.013 1 257 69 69 ARG CA C 55.141 0.002 1 258 69 69 ARG N N 127.608 0.041 1 259 70 70 ILE H H 9.890 0.005 1 260 70 70 ILE C C 174.642 0.011 1 261 70 70 ILE CA C 61.560 0.005 1 262 70 70 ILE N N 118.356 0.039 1 263 71 71 ALA H H 9.300 0.003 1 264 71 71 ALA C C 174.635 0.016 1 265 71 71 ALA CA C 48.797 0.041 1 266 71 71 ALA N N 131.443 0.014 1 267 72 72 THR H H 7.493 0.005 1 268 72 72 THR C C 171.961 0.02 1 269 72 72 THR CA C 58.528 0.009 1 270 72 72 THR N N 113.125 0.033 1 271 73 73 VAL H H 7.457 0.006 1 272 73 73 VAL C C 175.538 0.035 1 273 73 73 VAL CA C 56.921 0.002 1 274 73 73 VAL N N 111.158 0.035 1 275 74 74 THR H H 8.161 0.005 1 276 74 74 THR C C 174.212 0.004 1 277 74 74 THR CA C 59.580 0.047 1 278 74 74 THR N N 108.317 0.035 1 279 75 75 ASN H H 9.702 0.004 1 280 75 75 ASN C C 174.497 0.046 1 281 75 75 ASN CA C 53.806 0.01 1 282 75 75 ASN N N 123.360 0.024 1 283 76 76 PHE H H 8.603 0.004 1 284 76 76 PHE C C 174.059 0.02 1 285 76 76 PHE CA C 54.845 0.02 1 286 76 76 PHE N N 115.924 0.028 1 287 77 77 PRO C C 174.886 0.004 1 288 77 77 PRO CA C 64.599 0.009 1 289 78 78 HIS H H 6.678 0.005 1 290 78 78 HIS C C 177.064 0.016 1 291 78 78 HIS CA C 56.489 0.002 1 292 78 78 HIS N N 120.226 0.037 1 293 79 79 GLY H H 7.845 0.004 1 294 79 79 GLY C C 175.546 0.015 1 295 79 79 GLY CA C 48.935 0.047 1 296 79 79 GLY N N 108.207 0.033 1 297 80 80 ASN H H 10.330 0.003 1 298 80 80 ASN C C 173.948 0.002 1 299 80 80 ASN CA C 53.493 0.004 1 300 80 80 ASN N N 122.421 0.036 1 301 81 81 ASP H H 7.804 0.004 1 302 81 81 ASP C C 174.044 0.064 1 303 81 81 ASP CA C 52.556 0.011 1 304 81 81 ASP N N 114.431 0.017 1 305 82 82 ASP H H 6.929 0.004 1 306 82 82 ASP C C 177.345 0.022 1 307 82 82 ASP CA C 53.360 0.01 1 308 82 82 ASP N N 116.811 0.033 1 309 83 83 ILE H H 8.720 0.005 1 310 83 83 ILE C C 176.204 0.021 1 311 83 83 ILE CA C 66.091 0.024 1 312 83 83 ILE N N 129.509 0.035 1 313 84 84 ASP H H 7.886 0.005 1 314 84 84 ASP C C 180.137 0.022 1 315 84 84 ASP CA C 58.055 0.008 1 316 84 84 ASP N N 118.454 0.034 1 317 85 85 ILE H H 7.993 0.004 1 318 85 85 ILE C C 177.743 0.002 1 319 85 85 ILE CA C 64.132 0.012 1 320 85 85 ILE N N 121.745 0.041 1 321 86 86 ALA H H 7.628 0.005 1 322 86 86 ALA C C 180.783 0.01 1 323 86 86 ALA CA C 55.935 0.003 1 324 86 86 ALA N N 122.280 0.042 1 325 87 87 LEU H H 9.199 0.004 1 326 87 87 LEU C C 178.321 0.018 1 327 87 87 LEU CA C 57.854 0.006 1 328 87 87 LEU N N 120.857 0.034 1 329 88 88 ALA H H 8.343 0.005 1 330 88 88 ALA C C 182.189 0.006 1 331 88 88 ALA CA C 55.913 0.006 1 332 88 88 ALA N N 123.632 0.037 1 333 89 89 GLU H H 8.904 0.005 1 334 89 89 GLU C C 180.258 0.013 1 335 89 89 GLU CA C 60.022 0.04 1 336 89 89 GLU N N 118.818 0.041 1 337 90 90 THR H H 8.216 0.004 1 338 90 90 THR C C 175.476 0.028 1 339 90 90 THR CA C 68.588 0.087 1 340 90 90 THR N N 120.211 0.028 1 341 91 91 ARG H H 9.239 0.003 1 342 91 91 ARG C C 179.660 0.018 1 343 91 91 ARG CA C 60.820 0.005 1 344 91 91 ARG N N 121.023 0.036 1 345 92 92 ALA H H 8.277 0.005 1 346 92 92 ALA C C 179.076 0.019 1 347 92 92 ALA CA C 55.033 0.006 1 348 92 92 ALA N N 122.977 0.036 1 349 93 93 ALA H H 8.296 0.004 1 350 93 93 ALA C C 179.342 0.007 1 351 93 93 ALA CA C 55.936 0.002 1 352 93 93 ALA N N 121.678 0.031 1 353 94 94 ILE H H 8.109 0.003 1 354 94 94 ILE C C 180.219 0.005 1 355 94 94 ILE CA C 65.790 0.018 1 356 94 94 ILE N N 118.343 0.041 1 357 95 95 ALA H H 8.123 0.004 1 358 95 95 ALA C C 180.151 0.005 1 359 95 95 ALA CA C 55.151 0.006 1 360 95 95 ALA N N 125.004 0.021 1 361 96 96 TRP H H 8.438 0.004 1 362 96 96 TRP C C 176.597 0.01 1 363 96 96 TRP CA C 59.720 0.007 1 364 96 96 TRP N N 118.427 0.036 1 365 97 97 GLY H H 7.673 0.003 1 366 97 97 GLY C C 173.920 0.027 1 367 97 97 GLY CA C 44.988 0.045 1 368 97 97 GLY N N 102.947 0.038 1 369 98 98 ALA H H 7.717 0.004 1 370 98 98 ALA C C 176.569 0.005 1 371 98 98 ALA CA C 54.076 0.006 1 372 98 98 ALA N N 120.791 0.038 1 373 99 99 ASP H H 8.973 0.004 1 374 99 99 ASP C C 176.570 0.058 1 375 99 99 ASP CA C 56.507 0.005 1 376 99 99 ASP N N 116.414 0.009 1 377 100 100 GLU H H 7.948 0.004 1 378 100 100 GLU C C 174.010 0.029 1 379 100 100 GLU CA C 53.629 0.007 1 380 100 100 GLU N N 116.950 0.03 1 381 101 101 VAL H H 9.000 0.003 1 382 101 101 VAL C C 171.849 0.021 1 383 101 101 VAL CA C 61.294 0.005 1 384 101 101 VAL N N 122.453 0.036 1 385 102 102 ASP H H 9.232 0.004 1 386 102 102 ASP C C 174.171 0.024 1 387 102 102 ASP CA C 51.899 0.016 1 388 102 102 ASP N N 129.394 0.037 1 389 103 103 VAL H H 8.990 0.003 1 390 103 103 VAL C C 174.558 0.009 1 391 103 103 VAL CA C 58.559 0.003 1 392 103 103 VAL N N 122.513 0.029 1 393 104 104 VAL H H 7.283 0.004 1 394 104 104 VAL C C 174.433 0.024 1 395 104 104 VAL CA C 63.259 0.014 1 396 104 104 VAL N N 124.817 0.027 1 397 105 105 PHE H H 9.202 0.005 1 398 105 105 PHE C C 174.024 0.02 1 399 105 105 PHE CA C 56.473 0.02 1 400 105 105 PHE N N 129.112 0.036 1 401 106 106 PRO C C 174.978 0.017 1 402 106 106 PRO CA C 61.027 0.003 1 403 107 107 TYR H H 9.131 0.004 1 404 107 107 TYR C C 177.643 0.017 1 405 107 107 TYR CA C 60.442 0.029 1 406 107 107 TYR N N 128.916 0.034 1 407 108 108 ARG H H 8.621 0.003 1 408 108 108 ARG C C 180.322 0.003 1 409 108 108 ARG CA C 60.044 0.008 1 410 108 108 ARG N N 125.648 0.036 1 411 109 109 ALA H H 7.792 0.004 1 412 109 109 ALA C C 180.177 0.056 1 413 109 109 ALA CA C 55.119 0.008 1 414 109 109 ALA N N 123.996 0.022 1 415 110 110 LEU H H 7.469 0.004 1 416 110 110 LEU C C 180.921 0.025 1 417 110 110 LEU CA C 58.355 0.002 1 418 110 110 LEU N N 118.971 0.028 1 419 111 111 MET H H 8.497 0.003 1 420 111 111 MET C C 176.755 0.008 1 421 111 111 MET CA C 59.941 0.004 1 422 111 111 MET N N 120.681 0.048 1 423 112 112 ALA H H 7.532 0.004 1 424 112 112 ALA C C 177.584 0.011 1 425 112 112 ALA CA C 52.212 0.014 1 426 112 112 ALA N N 119.639 0.039 1 427 113 113 GLY H H 7.967 0.004 1 428 113 113 GLY C C 173.668 0.008 1 429 113 113 GLY CA C 45.315 0.058 1 430 113 113 GLY N N 106.647 0.035 1 431 114 114 ASN H H 8.479 0.004 1 432 114 114 ASN C C 174.614 0.012 1 433 114 114 ASN CA C 51.698 0.018 1 434 114 114 ASN N N 120.532 0.037 1 435 115 115 GLU H H 8.440 0.004 1 436 115 115 GLU C C 177.646 0.011 1 437 115 115 GLU CA C 57.525 0.003 1 438 115 115 GLU N N 122.318 0.034 1 439 116 116 GLN H H 8.335 0.004 1 440 116 116 GLN C C 178.117 0.01 1 441 116 116 GLN CA C 58.260 0.005 1 442 116 116 GLN N N 121.554 0.035 1 443 117 117 VAL H H 7.734 0.004 1 444 117 117 VAL C C 176.064 0.033 1 445 117 117 VAL CA C 64.905 0.017 1 446 117 117 VAL N N 118.057 0.036 1 447 118 118 GLY H H 7.310 0.005 1 448 118 118 GLY C C 174.192 0.007 1 449 118 118 GLY CA C 48.540 0.045 1 450 118 118 GLY N N 108.832 0.029 1 451 119 119 PHE H H 7.042 0.005 1 452 119 119 PHE C C 176.198 0.016 1 453 119 119 PHE CA C 61.459 0.007 1 454 119 119 PHE N N 121.246 0.036 1 455 120 120 ASP H H 8.709 0.004 1 456 120 120 ASP C C 179.346 0.017 1 457 120 120 ASP CA C 57.576 0.002 1 458 120 120 ASP N N 118.172 0.036 1 459 121 121 LEU H H 8.899 0.004 1 460 121 121 LEU C C 178.576 0.012 1 461 121 121 LEU CA C 60.859 0.005 1 462 121 121 LEU N N 122.892 0.03 1 463 122 122 VAL H H 7.860 0.005 1 464 122 122 VAL C C 176.763 0.008 1 465 122 122 VAL CA C 68.017 0.051 1 466 122 122 VAL N N 119.610 0.044 1 467 123 123 LYS H H 8.667 0.005 1 468 123 123 LYS C C 178.674 0.013 1 469 123 123 LYS CA C 59.695 0.004 1 470 123 123 LYS N N 120.324 0.038 1 471 124 124 ALA H H 7.972 0.005 1 472 124 124 ALA C C 181.378 0.008 1 473 124 124 ALA CA C 55.141 0.022 1 474 124 124 ALA N N 119.779 0.038 1 475 125 125 CYS H H 7.859 0.004 1 476 125 125 CYS C C 176.764 0.01 1 477 125 125 CYS CA C 64.741 0.013 1 478 125 125 CYS N N 115.656 0.029 1 479 126 126 LYS H H 9.538 0.004 1 480 126 126 LYS C C 177.340 0.014 1 481 126 126 LYS CA C 58.367 0.001 1 482 126 126 LYS N N 123.375 0.041 1 483 127 127 GLU H H 8.535 0.004 1 484 127 127 GLU C C 179.968 0.001 1 485 127 127 GLU CA C 59.934 0.006 1 486 127 127 GLU N N 119.535 0.034 1 487 128 128 ALA H H 7.190 0.005 1 488 128 128 ALA C C 179.925 0.011 1 489 128 128 ALA CA C 54.887 0.007 1 490 128 128 ALA N N 120.034 0.017 1 491 129 129 CYS H H 8.159 0.005 1 492 129 129 CYS C C 177.737 0.013 1 493 129 129 CYS CA C 64.740 0.014 1 494 129 129 CYS N N 116.862 0.033 1 495 130 130 ALA H H 9.753 0.004 1 496 130 130 ALA C C 181.380 0.003 1 497 130 130 ALA CA C 55.360 0.009 1 498 130 130 ALA N N 123.811 0.037 1 499 131 131 ALA H H 7.190 0.004 1 500 131 131 ALA C C 177.482 0.009 1 501 131 131 ALA CA C 54.283 0.007 1 502 131 131 ALA N N 118.573 0.036 1 503 132 132 ALA H H 7.302 0.004 1 504 132 132 ALA C C 175.948 0.014 1 505 132 132 ALA CA C 50.930 0.021 1 506 132 132 ALA N N 118.999 0.037 1 507 133 133 ASN H H 7.847 0.004 1 508 133 133 ASN C C 173.460 0.023 1 509 133 133 ASN CA C 54.887 0.007 1 510 133 133 ASN N N 115.353 0.038 1 511 134 134 VAL H H 8.118 0.004 1 512 134 134 VAL C C 175.904 0.024 1 513 134 134 VAL CA C 61.110 0.012 1 514 134 134 VAL N N 121.196 0.048 1 515 135 135 LEU H H 7.314 0.004 1 516 135 135 LEU C C 174.507 0.015 1 517 135 135 LEU CA C 55.090 0.02 1 518 135 135 LEU N N 126.812 0.041 1 519 136 136 LEU H H 10.105 0.005 1 520 136 136 LEU C C 176.701 0.053 1 521 136 136 LEU CA C 53.364 0.011 1 522 136 136 LEU N N 125.340 0.03 1 523 137 137 LYS H H 10.332 0.003 1 524 137 137 LYS C C 175.436 0.015 1 525 137 137 LYS CA C 52.900 0.027 1 526 137 137 LYS N N 126.523 0.06 1 527 138 138 VAL H H 8.169 0.005 1 528 138 138 VAL C C 174.925 0.02 1 529 138 138 VAL CA C 61.364 0.003 1 530 138 138 VAL N N 120.434 0.03 1 531 139 139 ILE H H 9.687 0.005 1 532 139 139 ILE C C 176.071 0.025 1 533 139 139 ILE CA C 60.257 0.015 1 534 139 139 ILE N N 128.200 0.04 1 535 140 140 ILE H H 7.864 0.005 1 536 140 140 ILE C C 171.813 0.015 1 537 140 140 ILE CA C 62.555 0.007 1 538 140 140 ILE N N 119.780 0.033 1 539 141 141 GLU H H 7.064 0.005 1 540 141 141 GLU C C 177.051 0.015 1 541 141 141 GLU CA C 54.478 0.003 1 542 141 141 GLU N N 118.955 0.029 1 543 142 142 THR H H 8.869 0.004 1 544 142 142 THR C C 177.663 0.02 1 545 142 142 THR CA C 66.208 0.022 1 546 142 142 THR N N 115.165 0.052 1 547 143 143 GLY H H 9.579 0.003 1 548 143 143 GLY C C 175.652 0.019 1 549 143 143 GLY CA C 45.852 0.032 1 550 143 143 GLY N N 110.868 0.048 1 551 144 144 GLU H H 7.233 0.004 1 552 144 144 GLU C C 177.452 0.005 1 553 144 144 GLU CA C 56.298 0.005 1 554 144 144 GLU N N 116.161 0.039 1 555 145 145 LEU H H 7.626 0.004 1 556 145 145 LEU C C 180.160 0.004 1 557 145 145 LEU CA C 58.406 0.002 1 558 145 145 LEU N N 118.565 0.023 1 559 146 146 LYS H H 7.975 0.004 1 560 146 146 LYS C C 176.489 0.01 1 561 146 146 LYS CA C 62.882 0.011 1 562 146 146 LYS N N 109.402 0.036 1 563 147 147 ASP H H 9.389 0.004 1 564 147 147 ASP C C 176.942 0.011 1 565 147 147 ASP CA C 54.237 0.007 1 566 147 147 ASP N N 124.910 0.035 1 567 148 148 GLU H H 9.181 0.004 1 568 148 148 GLU C C 177.384 0.02 1 569 148 148 GLU CA C 60.481 0.006 1 570 148 148 GLU N N 128.122 0.03 1 571 149 149 ALA H H 8.642 0.004 1 572 149 149 ALA C C 181.614 0.003 1 573 149 149 ALA CA C 55.485 0.007 1 574 149 149 ALA N N 119.713 0.036 1 575 150 150 LEU H H 7.434 0.005 1 576 150 150 LEU C C 178.434 0.028 1 577 150 150 LEU CA C 57.313 0.022 1 578 150 150 LEU N N 118.158 0.035 1 579 151 151 ILE H H 8.202 0.003 1 580 151 151 ILE C C 179.629 0.014 1 581 151 151 ILE CA C 66.067 0.022 1 582 151 151 ILE N N 120.965 0.043 1 583 152 152 ARG H H 8.683 0.004 1 584 152 152 ARG C C 177.830 0.043 1 585 152 152 ARG CA C 60.829 0.003 1 586 152 152 ARG N N 121.018 0.034 1 587 153 153 LYS H H 8.027 0.004 1 588 153 153 LYS C C 177.947 0.003 1 589 153 153 LYS CA C 58.587 0.012 1 590 153 153 LYS N N 119.604 0.006 1 591 154 154 ALA H H 8.826 0.004 1 592 154 154 ALA C C 180.734 0.006 1 593 154 154 ALA CA C 55.394 0.006 1 594 154 154 ALA N N 119.547 0.032 1 595 155 155 SER H H 7.745 0.005 1 596 155 155 SER C C 174.018 0.032 1 597 155 155 SER CA C 64.190 0.015 1 598 155 155 SER N N 115.508 0.036 1 599 156 156 GLU H H 8.584 0.004 1 600 156 156 GLU C C 178.711 0.021 1 601 156 156 GLU CA C 59.903 0.003 1 602 156 156 GLU N N 123.050 0.034 1 603 157 157 ILE H H 8.924 0.005 1 604 157 157 ILE C C 177.664 0.014 1 605 157 157 ILE CA C 65.941 0.021 1 606 157 157 ILE N N 119.009 0.038 1 607 158 158 SER H H 7.735 0.005 1 608 158 158 SER C C 175.566 0.012 1 609 158 158 SER CA C 64.255 0.046 1 610 158 158 SER N N 113.276 0.048 1 611 159 159 ILE H H 8.246 0.009 1 612 159 159 ILE C C 180.532 0.007 1 613 159 159 ILE CA C 66.320 0.026 1 614 159 159 ILE N N 122.006 0.053 1 615 160 160 LYS H H 9.023 0.004 1 616 160 160 LYS C C 178.285 0.01 1 617 160 160 LYS CA C 60.182 0.005 1 618 160 160 LYS N N 123.121 0.03 1 619 161 161 ALA H H 8.209 0.004 1 620 161 161 ALA C C 176.405 0.028 1 621 161 161 ALA CA C 53.126 0.008 1 622 161 161 ALA N N 119.687 0.038 1 623 162 162 GLY H H 7.449 0.004 1 624 162 162 GLY C C 173.812 0.023 1 625 162 162 GLY CA C 44.700 0.042 1 626 162 162 GLY N N 102.383 0.033 1 627 163 163 ALA H H 8.290 0.004 1 628 163 163 ALA C C 176.174 0.012 1 629 163 163 ALA CA C 54.579 0.004 1 630 163 163 ALA N N 120.780 0.069 1 631 164 164 ASP H H 8.507 0.003 1 632 164 164 ASP C C 176.293 0.017 1 633 164 164 ASP CA C 56.044 0.01 1 634 164 164 ASP N N 117.651 0.019 1 635 165 165 PHE H H 8.263 0.004 1 636 165 165 PHE C C 176.060 0.057 1 637 165 165 PHE CA C 56.270 0.004 1 638 165 165 PHE N N 117.102 0.008 1 639 166 166 ILE H H 8.653 0.004 1 640 166 166 ILE C C 172.226 0.015 1 641 166 166 ILE CA C 60.585 0.008 1 642 166 166 ILE N N 113.361 0.036 1 643 167 167 LYS H H 9.152 0.004 1 644 167 167 LYS C C 177.346 0.005 1 645 167 167 LYS CA C 52.634 0.012 1 646 167 167 LYS N N 126.999 0.039 1 647 168 168 THR H H 8.120 0.005 1 648 168 168 THR C C 178.068 0.007 1 649 168 168 THR CA C 66.373 0.019 1 650 168 168 THR N N 113.517 0.036 1 651 169 169 SER H H 6.191 0.004 1 652 169 169 SER C C 172.861 0.028 1 653 169 169 SER CA C 58.909 0.004 1 654 169 169 SER N N 109.808 0.04 1 655 170 170 THR H H 10.282 0.006 1 656 170 170 THR C C 177.832 0.022 1 657 170 170 THR CA C 63.230 0.007 1 658 170 170 THR N N 112.391 0.056 1 659 171 171 GLY H H 7.411 0.005 1 660 171 171 GLY C C 174.974 0.018 1 661 171 171 GLY CA C 45.826 0.043 1 662 171 171 GLY N N 107.398 0.035 1 663 172 172 LYS H H 8.278 0.004 1 664 172 172 LYS C C 176.047 0.039 1 665 172 172 LYS CA C 54.088 0.006 1 666 172 172 LYS N N 116.678 0.022 1 667 173 173 VAL H H 6.843 0.005 1 668 173 173 VAL C C 175.812 0.015 1 669 173 173 VAL CA C 59.447 0.003 1 670 173 173 VAL N N 110.900 0.029 1 671 174 174 ALA H H 8.371 0.004 1 672 174 174 ALA C C 178.463 0.013 1 673 174 174 ALA CA C 55.771 0.006 1 674 174 174 ALA N N 122.088 0.031 1 675 175 175 VAL H H 8.047 0.004 1 676 175 175 VAL C C 174.464 0.011 1 677 175 175 VAL CA C 62.249 0.009 1 678 175 175 VAL N N 117.962 0.03 1 679 176 176 ASN H H 8.353 0.004 1 680 176 176 ASN C C 173.028 0.011 1 681 176 176 ASN CA C 52.591 0.008 1 682 176 176 ASN N N 128.441 0.036 1 683 177 177 ALA H H 7.459 0.004 1 684 177 177 ALA C C 177.232 0.011 1 685 177 177 ALA CA C 55.344 0.004 1 686 177 177 ALA N N 124.069 0.034 1 687 178 178 THR H H 7.118 0.005 1 688 178 178 THR C C 174.097 0.02 1 689 178 178 THR CA C 59.271 0.02 1 690 178 178 THR N N 108.768 0.038 1 691 179 179 PRO C C 178.720 0.023 1 692 179 179 PRO CA C 65.352 0.016 1 693 180 180 GLU H H 8.724 0.005 1 694 180 180 GLU C C 179.077 0.009 1 695 180 180 GLU CA C 60.765 0.009 1 696 180 180 GLU N N 117.571 0.037 1 697 181 181 SER H H 8.282 0.004 1 698 181 181 SER C C 176.138 0.025 1 699 181 181 SER CA C 61.841 0.009 1 700 181 181 SER N N 116.626 0.055 1 701 182 182 ALA H H 8.446 0.006 1 702 182 182 ALA C C 178.071 0.009 1 703 182 182 ALA CA C 54.823 0.006 1 704 182 182 ALA N N 123.164 0.034 1 705 183 183 ARG H H 8.044 0.004 1 706 183 183 ARG C C 177.013 0.011 1 707 183 183 ARG CA C 60.498 0.005 1 708 183 183 ARG N N 117.399 0.041 1 709 184 184 ILE H H 7.507 0.003 1 710 184 184 ILE C C 177.669 0.011 1 711 184 184 ILE CA C 65.385 0.016 1 712 184 184 ILE N N 116.465 0.031 1 713 185 185 MET H H 7.636 0.004 1 714 185 185 MET C C 178.073 0.026 1 715 185 185 MET CA C 60.515 0.066 1 716 185 185 MET N N 115.371 0.037 1 717 186 186 MET H H 8.019 0.003 1 718 186 186 MET C C 177.822 0.023 1 719 186 186 MET CA C 60.600 0.028 1 720 186 186 MET N N 115.580 0.027 1 721 187 187 GLU H H 8.504 0.004 1 722 187 187 GLU C C 178.448 0.012 1 723 187 187 GLU CA C 60.207 0.01 1 724 187 187 GLU N N 119.269 0.014 1 725 188 188 VAL H H 7.611 0.004 1 726 188 188 VAL C C 177.661 0.012 1 727 188 188 VAL CA C 67.259 0.039 1 728 188 188 VAL N N 119.769 0.034 1 729 189 189 ILE H H 7.155 0.004 1 730 189 189 ILE C C 177.643 0.066 1 731 189 189 ILE CA C 65.619 0.024 1 732 189 189 ILE N N 119.090 0.028 1 733 190 190 ARG H H 8.054 0.003 1 734 190 190 ARG C C 180.729 0.006 1 735 190 190 ARG CA C 59.278 0.016 1 736 190 190 ARG N N 117.790 0.019 1 737 191 191 ASP H H 9.709 0.005 1 738 191 191 ASP C C 179.075 0.017 1 739 191 191 ASP CA C 57.552 0.005 1 740 191 191 ASP N N 123.337 0.027 1 741 192 192 MET H H 8.649 0.004 1 742 192 192 MET C C 176.850 0.012 1 743 192 192 MET CA C 57.226 0.015 1 744 192 192 MET N N 116.443 0.029 1 745 193 193 GLY H H 8.094 0.005 1 746 193 193 GLY C C 177.313 0.004 1 747 193 193 GLY CA C 47.085 0.075 1 748 193 193 GLY N N 109.100 0.025 1 749 194 194 VAL H H 7.670 0.004 1 750 194 194 VAL C C 175.369 0.013 1 751 194 194 VAL CA C 60.599 0.002 1 752 194 194 VAL N N 110.074 0.039 1 753 195 195 GLU H H 9.480 0.004 1 754 195 195 GLU C C 177.677 0.015 1 755 195 195 GLU CA C 59.122 0.002 1 756 195 195 GLU N N 123.566 0.03 1 757 196 196 LYS H H 8.708 0.004 1 758 196 196 LYS C C 181.261 0.007 1 759 196 196 LYS CA C 59.286 0.078 1 760 196 196 LYS N N 117.475 0.044 1 761 197 197 THR H H 7.839 0.004 1 762 197 197 THR C C 173.715 0.009 1 763 197 197 THR CA C 61.822 0.004 1 764 197 197 THR N N 109.668 0.039 1 765 198 198 VAL H H 8.105 0.004 1 766 198 198 VAL C C 173.507 0.014 1 767 198 198 VAL CA C 61.876 0.01 1 768 198 198 VAL N N 125.792 0.031 1 769 199 199 GLY H H 7.850 0.004 1 770 199 199 GLY C C 172.572 0.03 1 771 199 199 GLY CA C 43.571 0.027 1 772 199 199 GLY N N 107.556 0.035 1 773 200 200 PHE H H 8.468 0.004 1 774 200 200 PHE C C 171.616 0.018 1 775 200 200 PHE CA C 56.337 0.002 1 776 200 200 PHE N N 118.986 0.035 1 777 201 201 LYS H H 7.167 0.004 1 778 201 201 LYS C C 172.195 0.02 1 779 201 201 LYS CA C 50.534 0.02 1 780 201 201 LYS N N 125.506 0.056 1 781 202 202 PRO C C 174.693 0.007 1 782 202 202 PRO CA C 62.136 0.02 1 783 203 203 ALA H H 7.809 0.003 1 784 203 203 ALA C C 175.555 0.024 1 785 203 203 ALA CA C 51.124 0.021 1 786 203 203 ALA N N 124.969 0.008 1 787 204 204 GLY H H 7.501 0.003 1 788 204 204 GLY C C 173.880 0.039 1 789 204 204 GLY CA C 45.414 0.027 1 790 204 204 GLY N N 109.506 0.014 1 791 205 205 GLY H H 9.195 0.003 1 792 205 205 GLY C C 174.220 0.017 1 793 205 205 GLY CA C 46.312 0.058 1 794 205 205 GLY N N 111.773 0.027 1 795 206 206 VAL H H 8.856 0.004 1 796 206 206 VAL C C 175.240 0.012 1 797 206 206 VAL CA C 62.594 0.006 1 798 206 206 VAL N N 124.011 0.026 1 799 207 207 ARG H H 9.064 0.004 1 800 207 207 ARG C C 176.061 0.006 1 801 207 207 ARG CA C 57.738 0.007 1 802 207 207 ARG N N 125.482 0.027 1 803 208 208 THR H H 7.992 0.005 1 804 208 208 THR C C 174.760 0.023 1 805 208 208 THR CA C 58.507 0.002 1 806 208 208 THR N N 108.381 0.038 1 807 209 209 ALA H H 8.742 0.003 1 808 209 209 ALA C C 179.880 0.009 1 809 209 209 ALA CA C 55.062 0.026 1 810 209 209 ALA N N 123.330 0.035 1 811 210 210 GLU H H 9.484 0.013 1 812 210 210 GLU C C 179.131 0.011 1 813 210 210 GLU CA C 60.993 0.007 1 814 210 210 GLU N N 120.062 0.042 1 815 211 211 ASP H H 8.122 0.005 1 816 211 211 ASP C C 178.164 0.011 1 817 211 211 ASP CA C 57.607 0.004 1 818 211 211 ASP N N 121.363 0.032 1 819 212 212 ALA H H 7.938 0.003 1 820 212 212 ALA C C 178.718 0.032 1 821 212 212 ALA CA C 55.743 0.011 1 822 212 212 ALA N N 120.507 0.027 1 823 213 213 GLN H H 7.750 0.004 1 824 213 213 GLN C C 177.967 0.032 1 825 213 213 GLN CA C 59.716 0.043 1 826 213 213 GLN N N 115.988 0.03 1 827 214 214 LYS H H 7.667 0.004 1 828 214 214 LYS C C 179.418 0.011 1 829 214 214 LYS CA C 59.606 0.036 1 830 214 214 LYS N N 119.684 0.03 1 831 215 215 TYR H H 8.072 0.004 1 832 215 215 TYR C C 180.857 0.01 1 833 215 215 TYR CA C 63.734 0.018 1 834 215 215 TYR N N 117.393 0.039 1 835 216 216 LEU H H 8.241 0.004 1 836 216 216 LEU C C 177.774 0.01 1 837 216 216 LEU CA C 57.945 0.017 1 838 216 216 LEU N N 122.056 0.036 1 839 217 217 ALA H H 8.167 0.004 1 840 217 217 ALA C C 180.940 0.005 1 841 217 217 ALA CA C 55.115 0.006 1 842 217 217 ALA N N 120.116 0.038 1 843 218 218 ILE H H 7.287 0.004 1 844 218 218 ILE C C 177.188 0.012 1 845 218 218 ILE CA C 65.274 0.018 1 846 218 218 ILE N N 117.517 0.043 1 847 219 219 ALA H H 6.861 0.004 1 848 219 219 ALA C C 178.475 0.008 1 849 219 219 ALA CA C 55.696 0.004 1 850 219 219 ALA N N 121.274 0.036 1 851 220 220 ASP H H 8.508 0.004 1 852 220 220 ASP C C 179.463 0.011 1 853 220 220 ASP CA C 56.720 0.001 1 854 220 220 ASP N N 117.553 0.077 1 855 221 221 GLU H H 7.898 0.004 1 856 221 221 GLU C C 178.044 0.019 1 857 221 221 GLU CA C 58.869 0.002 1 858 221 221 GLU N N 120.399 0.032 1 859 222 222 LEU H H 7.686 0.004 1 860 222 222 LEU C C 178.786 0.007 1 861 222 222 LEU CA C 57.445 0.007 1 862 222 222 LEU N N 118.014 0.034 1 863 223 223 PHE H H 8.170 0.004 1 864 223 223 PHE C C 176.897 0.013 1 865 223 223 PHE CA C 57.249 0.008 1 866 223 223 PHE N N 113.663 0.031 1 867 224 224 GLY H H 7.431 0.004 1 868 224 224 GLY C C 174.658 0.009 1 869 224 224 GLY CA C 44.632 0.027 1 870 224 224 GLY N N 110.144 0.029 1 871 225 225 ALA H H 8.589 0.004 1 872 225 225 ALA C C 177.496 0.011 1 873 225 225 ALA CA C 54.399 0.019 1 874 225 225 ALA N N 122.154 0.031 1 875 226 226 ASP H H 8.199 0.004 1 876 226 226 ASP C C 176.599 0.017 1 877 226 226 ASP CA C 54.319 0.047 1 878 226 226 ASP N N 113.939 0.03 1 879 227 227 TRP H H 7.424 0.004 1 880 227 227 TRP C C 176.967 0.013 1 881 227 227 TRP CA C 61.582 0.005 1 882 227 227 TRP N N 121.852 0.029 1 883 228 228 ALA H H 8.188 0.004 1 884 228 228 ALA C C 174.974 0.023 1 885 228 228 ALA CA C 53.438 0.009 1 886 228 228 ALA N N 117.570 0.033 1 887 229 229 ASP H H 7.847 0.006 1 888 229 229 ASP C C 176.468 0.008 1 889 229 229 ASP CA C 52.105 0.014 1 890 229 229 ASP N N 123.981 0.04 1 891 230 230 ALA H H 8.592 0.003 1 892 230 230 ALA C C 178.501 0.009 1 893 230 230 ALA CA C 55.188 0.006 1 894 230 230 ALA N N 118.666 0.041 1 895 231 231 ARG H H 7.449 0.004 1 896 231 231 ARG C C 173.171 0.011 1 897 231 231 ARG CA C 53.744 0.009 1 898 231 231 ARG N N 115.118 0.034 1 899 232 232 HIS H H 7.781 0.004 1 900 232 232 HIS C C 171.351 0.016 1 901 232 232 HIS CA C 56.452 0.004 1 902 232 232 HIS N N 114.068 0.034 1 903 233 233 TYR H H 8.711 0.004 1 904 233 233 TYR C C 173.933 0.011 1 905 233 233 TYR CA C 57.249 0.011 1 906 233 233 TYR N N 126.329 0.037 1 907 234 234 ARG H H 7.328 0.006 1 908 234 234 ARG C C 175.419 0.024 1 909 234 234 ARG CA C 52.143 0.013 1 910 234 234 ARG N N 119.782 0.023 1 911 235 235 PHE H H 7.821 0.007 1 912 235 235 PHE C C 176.954 0.022 1 913 235 235 PHE CA C 57.522 0.002 1 914 235 235 PHE N N 112.506 0.035 1 915 236 236 GLY H H 9.137 0.004 1 916 236 236 GLY C C 171.924 0.029 1 917 236 236 GLY CA C 47.644 0.059 1 918 236 236 GLY N N 111.630 0.034 1 919 237 237 ALA H H 7.590 0.004 1 920 237 237 ALA C C 175.146 0.012 1 921 237 237 ALA CA C 52.024 0.01 1 922 237 237 ALA N N 127.372 0.043 1 923 238 238 SER H H 9.275 0.003 1 924 238 238 SER CA C 59.288 0.02 1 925 238 238 SER N N 114.730 0.018 1 926 239 239 SER C C 174.897 0.019 1 927 239 239 SER CA C 61.305 0.007 1 928 240 240 LEU H H 7.992 0.008 1 929 240 240 LEU C C 177.401 0.02 1 930 240 240 LEU CA C 56.458 0.008 1 931 240 240 LEU N N 121.604 0.046 1 932 241 241 LEU H H 7.622 0.004 1 933 241 241 LEU C C 177.461 0.038 1 934 241 241 LEU CA C 59.067 0.003 1 935 241 241 LEU N N 117.115 0.028 1 936 242 242 ALA H H 7.808 0.003 1 937 242 242 ALA C C 180.766 0.012 1 938 242 242 ALA CA C 55.380 0.004 1 939 242 242 ALA N N 118.791 0.032 1 940 243 243 SER H H 7.307 0.004 1 941 243 243 SER C C 178.279 0.017 1 942 243 243 SER CA C 61.341 0.004 1 943 243 243 SER N N 113.200 0.054 1 944 244 244 LEU H H 8.432 0.007 1 945 244 244 LEU C C 178.638 0.006 1 946 244 244 LEU CA C 57.889 0.004 1 947 244 244 LEU N N 120.730 0.041 1 948 245 245 LEU H H 8.451 0.006 1 949 245 245 LEU C C 179.882 0.019 1 950 245 245 LEU CA C 58.309 0.005 1 951 245 245 LEU N N 116.581 0.042 1 952 246 246 LYS H H 7.989 0.004 1 953 246 246 LYS C C 180.486 0.004 1 954 246 246 LYS CA C 59.686 0.003 1 955 246 246 LYS N N 120.459 0.046 1 956 247 247 ALA H H 7.801 0.004 1 957 247 247 ALA C C 179.006 0.012 1 958 247 247 ALA CA C 54.869 0.008 1 959 247 247 ALA N N 123.338 0.038 1 960 248 248 LEU H H 7.540 0.003 1 961 248 248 LEU C C 176.801 0.031 1 962 248 248 LEU CA C 54.889 0.044 1 963 248 248 LEU N N 115.349 0.035 1 964 249 249 GLY H H 7.809 0.005 1 965 249 249 GLY C C 174.296 0.031 1 966 249 249 GLY CA C 45.805 0.046 1 967 249 249 GLY N N 107.389 0.033 1 968 250 250 HIS H H 8.368 0.006 1 969 250 250 HIS C C 175.025 0.001 1 970 250 250 HIS CA C 55.966 0.002 1 971 250 250 HIS N N 120.106 0.043 1 972 251 251 GLY H H 8.456 0.004 1 973 251 251 GLY C C 173.499 0.044 1 974 251 251 GLY CA C 45.370 0.021 1 975 251 251 GLY N N 109.686 0.033 1 976 252 252 ASP H H 8.273 0.004 1 977 252 252 ASP C C 177.262 0.022 1 978 252 252 ASP CA C 54.059 0.027 1 979 252 252 ASP N N 119.040 0.127 1 980 253 253 GLY H H 8.605 0.011 1 981 253 253 GLY C C 174.369 0.069 1 982 253 253 GLY CA C 45.767 0.053 1 983 253 253 GLY N N 109.327 0.002 1 984 254 254 LYS H H 8.226 0.023 1 985 254 254 LYS C C 176.885 0.039 1 986 254 254 LYS CA C 56.427 0.019 1 987 254 254 LYS N N 120.783 0.018 1 988 255 255 SER H H 8.463 0.01 1 989 255 255 SER C C 174.550 0.016 1 990 255 255 SER CA C 58.357 0.007 1 991 255 255 SER N N 116.870 0.063 1 992 256 256 ALA H H 8.436 0.008 1 993 256 256 ALA C C 177.708 0.02 1 994 256 256 ALA CA C 52.687 0.02 1 995 256 256 ALA N N 126.111 0.044 1 stop_ save_