data_26952 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 92% Backbone 1H, 13C, and 15N Chemical Shift Assignments for New Delhi beta lactamase 1 (without Zinc) ; _BMRB_accession_number 26952 _BMRB_flat_file_name bmr26952.str _Entry_type original _Submission_date 2016-11-22 _Accession_date 2016-11-22 _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 Riviere Gwladys . . 2 Morellet Nelly . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 219 "13C chemical shifts" 619 "15N chemical shifts" 219 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2021-01-06 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26950 'NDM-1 (with ligand, with Zn)' stop_ _Original_release_date 2016-11-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR characterization of the New-Delhi Metallo-beta-lactamase-1 and its interaction with flavonoids. ; _Citation_status 'in preparation' _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 Riviere Gwladys . . 2 Morellet Nelly . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Molecular modeling' NDM-1 'Nuclear magnetic resonance' flavonoids zinc stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NDM-1 (without ligand , without Zn)' _Enzyme_commission_number 3.5.2.6 loop_ _Mol_system_component_name _Mol_label NDM-1 $New_Delhi_Beta_Lactamase_1 stop_ _System_molecular_weight 141813.75 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_New_Delhi_Beta_Lactamase_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common New_Delhi_Beta_Lactamase_1 _Molecular_mass . _Mol_thiol_state unknown loop_ _Biological_function 'Antiobiotic resistance' Hydrolase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 253 _Mol_residue_sequence ; MGEIRPTIGQQMETGDQRFG DLVFRQLAPNVWQHTSYLDM PGFGAVASNGLIVRDGGRVL VVDTAWTDDQTAQILNWIKQ EINLPVALAVVTHAHQDKMG GMDALHAAGIATYANALSNQ LAPQEGMVAAQHSLTFAANG WVEPATAPNFGPLKVFYPGP GHTSDNITVGIDGTDIAFGG CLIKDSKAKSLGNLGDADTE HYAASARAFGAAFPKASMIV MSHSAPDSRAAITHTARMAD KLRLEHHHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 MET 2 29 GLY 3 30 GLU 4 31 ILE 5 32 ARG 6 33 PRO 7 34 THR 8 35 ILE 9 36 GLY 10 37 GLN 11 38 GLN 12 39 MET 13 40 GLU 14 41 THR 15 42 GLY 16 43 ASP 17 44 GLN 18 45 ARG 19 46 PHE 20 47 GLY 21 48 ASP 22 49 LEU 23 50 VAL 24 51 PHE 25 52 ARG 26 53 GLN 27 54 LEU 28 55 ALA 29 56 PRO 30 57 ASN 31 58 VAL 32 59 TRP 33 60 GLN 34 61 HIS 35 62 THR 36 63 SER 37 64 TYR 38 65 LEU 39 66 ASP 40 67 MET 41 68 PRO 42 69 GLY 43 70 PHE 44 71 GLY 45 72 ALA 46 73 VAL 47 74 ALA 48 75 SER 49 76 ASN 50 77 GLY 51 78 LEU 52 79 ILE 53 80 VAL 54 81 ARG 55 82 ASP 56 83 GLY 57 84 GLY 58 85 ARG 59 86 VAL 60 87 LEU 61 88 VAL 62 89 VAL 63 90 ASP 64 91 THR 65 92 ALA 66 93 TRP 67 94 THR 68 95 ASP 69 96 ASP 70 97 GLN 71 98 THR 72 99 ALA 73 100 GLN 74 101 ILE 75 102 LEU 76 103 ASN 77 104 TRP 78 105 ILE 79 106 LYS 80 107 GLN 81 108 GLU 82 109 ILE 83 110 ASN 84 111 LEU 85 112 PRO 86 113 VAL 87 114 ALA 88 115 LEU 89 116 ALA 90 117 VAL 91 118 VAL 92 119 THR 93 120 HIS 94 121 ALA 95 122 HIS 96 123 GLN 97 124 ASP 98 125 LYS 99 126 MET 100 127 GLY 101 128 GLY 102 129 MET 103 130 ASP 104 131 ALA 105 132 LEU 106 133 HIS 107 134 ALA 108 135 ALA 109 136 GLY 110 137 ILE 111 138 ALA 112 139 THR 113 140 TYR 114 141 ALA 115 142 ASN 116 143 ALA 117 144 LEU 118 145 SER 119 146 ASN 120 147 GLN 121 148 LEU 122 149 ALA 123 150 PRO 124 151 GLN 125 152 GLU 126 153 GLY 127 154 MET 128 155 VAL 129 156 ALA 130 157 ALA 131 158 GLN 132 159 HIS 133 160 SER 134 161 LEU 135 162 THR 136 163 PHE 137 164 ALA 138 165 ALA 139 166 ASN 140 167 GLY 141 168 TRP 142 169 VAL 143 170 GLU 144 171 PRO 145 172 ALA 146 173 THR 147 174 ALA 148 175 PRO 149 176 ASN 150 177 PHE 151 178 GLY 152 179 PRO 153 180 LEU 154 181 LYS 155 182 VAL 156 183 PHE 157 184 TYR 158 185 PRO 159 186 GLY 160 187 PRO 161 188 GLY 162 189 HIS 163 190 THR 164 191 SER 165 192 ASP 166 193 ASN 167 194 ILE 168 195 THR 169 196 VAL 170 197 GLY 171 198 ILE 172 199 ASP 173 200 GLY 174 201 THR 175 202 ASP 176 203 ILE 177 204 ALA 178 205 PHE 179 206 GLY 180 207 GLY 181 208 CYS 182 209 LEU 183 210 ILE 184 211 LYS 185 212 ASP 186 213 SER 187 214 LYS 188 215 ALA 189 216 LYS 190 217 SER 191 218 LEU 192 219 GLY 193 220 ASN 194 221 LEU 195 222 GLY 196 223 ASP 197 224 ALA 198 225 ASP 199 226 THR 200 227 GLU 201 228 HIS 202 229 TYR 203 230 ALA 204 231 ALA 205 232 SER 206 233 ALA 207 234 ARG 208 235 ALA 209 236 PHE 210 237 GLY 211 238 ALA 212 239 ALA 213 240 PHE 214 241 PRO 215 242 LYS 216 243 ALA 217 244 SER 218 245 MET 219 246 ILE 220 247 VAL 221 248 MET 222 249 SER 223 250 HIS 224 251 SER 225 252 ALA 226 253 PRO 227 254 ASP 228 255 SER 229 256 ARG 230 257 ALA 231 258 ALA 232 259 ILE 233 260 THR 234 261 HIS 235 262 THR 236 263 ALA 237 264 ARG 238 265 MET 239 266 ALA 240 267 ASP 241 268 LYS 242 269 LEU 243 270 ARG 244 271 LEU 245 272 GLU 246 273 HIS 247 274 HIS 248 275 HIS 249 276 HIS 250 277 HIS 251 278 HIS 252 279 HIS 253 280 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 EMBL A0A0M3RUK0 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $New_Delhi_Beta_Lactamase_1 'E. coli' 562 Bacteria . Escherichia coli blaNDM-1 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 $New_Delhi_Beta_Lactamase_1 'recombinant technology' . Escherichia coli . pET41b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM phosphate sodium pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $New_Delhi_Beta_Lactamase_1 0.75 mM 0.5 1 '[U-100% 13C; U-100% 15N; U-80% 2H]' 'phosphate sodium' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version 2.4 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 Bruker _Model Avance _Field_strength 800 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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 carbon ppm 0 internal direct . . . 1.0 water H 1 protons ppm 4.8 internal direct . . . 1.0 water N 15 nitrogen ppm 0 internal direct . . . 1.0 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_ _Software_label $CCPN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HCACO' 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 NDM-1 _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 30 3 GLU C C 176.312 0.000 1 2 30 3 GLU CA C 55.940 0.000 1 3 30 3 GLU CB C 30.443 0.000 1 4 31 4 ILE H H 8.423 0.001 1 5 31 4 ILE C C 176.008 0.000 1 6 31 4 ILE CA C 60.706 0.000 1 7 31 4 ILE CB C 38.069 0.008 1 8 31 4 ILE N N 122.838 0.005 1 9 32 5 ARG H H 8.447 0.001 1 10 32 5 ARG CA C 53.336 0.000 1 11 32 5 ARG CB C 29.961 0.000 1 12 32 5 ARG N N 126.689 0.000 1 13 33 6 PRO C C 177.000 0.000 1 14 33 6 PRO CA C 62.842 0.001 1 15 33 6 PRO CB C 31.859 0.000 1 16 34 7 THR H H 8.300 0.000 1 17 34 7 THR C C 174.661 0.000 1 18 34 7 THR CA C 61.542 0.001 1 19 34 7 THR CB C 69.490 0.001 1 20 34 7 THR N N 114.890 0.008 1 21 35 8 ILE H H 8.159 0.001 1 22 35 8 ILE C C 176.648 0.000 1 23 35 8 ILE CA C 61.095 0.006 1 24 35 8 ILE CB C 38.430 0.005 1 25 35 8 ILE N N 122.840 0.004 1 26 36 9 GLY H H 8.467 0.002 1 27 36 9 GLY C C 174.104 0.004 1 28 36 9 GLY CA C 45.007 0.001 1 29 36 9 GLY N N 112.354 0.012 1 30 37 10 GLN H H 8.200 0.002 1 31 37 10 GLN C C 175.971 0.000 1 32 37 10 GLN CA C 55.541 0.003 1 33 37 10 GLN CB C 29.367 0.006 1 34 37 10 GLN N N 119.643 0.031 1 35 38 11 GLN H H 8.494 0.001 1 36 38 11 GLN C C 175.873 0.000 1 37 38 11 GLN CA C 55.656 0.000 1 38 38 11 GLN CB C 29.056 0.002 1 39 38 11 GLN N N 121.521 0.017 1 40 39 12 MET H H 8.406 0.002 1 41 39 12 MET C C 176.251 0.000 1 42 39 12 MET CA C 55.274 0.000 1 43 39 12 MET CB C 33.265 0.004 1 44 39 12 MET N N 121.500 0.002 1 45 40 13 GLU H H 8.676 0.001 1 46 40 13 GLU C C 176.948 0.000 1 47 40 13 GLU CA C 56.067 0.014 1 48 40 13 GLU CB C 30.075 0.000 1 49 40 13 GLU N N 122.515 0.001 1 50 41 14 THR H H 8.313 0.003 1 51 41 14 THR C C 175.289 0.000 1 52 41 14 THR CA C 62.179 0.003 1 53 41 14 THR CB C 69.441 0.008 1 54 41 14 THR N N 114.647 0.001 1 55 42 15 GLY H H 8.527 0.001 1 56 42 15 GLY C C 173.942 0.000 1 57 42 15 GLY CA C 44.791 0.000 1 58 42 15 GLY N N 110.878 0.007 1 59 43 16 ASP H H 8.199 0.002 1 60 43 16 ASP C C 176.213 0.000 1 61 43 16 ASP CA C 54.613 0.004 1 62 43 16 ASP CB C 41.144 0.000 1 63 43 16 ASP N N 121.299 0.000 1 64 44 17 GLN H H 9.197 0.000 1 65 44 17 GLN C C 175.016 0.000 1 66 44 17 GLN CA C 54.623 0.000 1 67 44 17 GLN CB C 30.797 0.000 1 68 44 17 GLN N N 121.872 0.000 1 69 45 18 ARG H H 8.866 0.001 1 70 45 18 ARG C C 176.146 0.000 1 71 45 18 ARG CA C 55.550 0.007 1 72 45 18 ARG CB C 30.822 0.000 1 73 45 18 ARG N N 124.823 0.007 1 74 46 19 PHE H H 8.732 0.002 1 75 46 19 PHE C C 174.507 0.000 1 76 46 19 PHE CA C 57.295 0.006 1 77 46 19 PHE CB C 41.244 0.008 1 78 46 19 PHE N N 127.693 0.001 1 79 47 20 GLY H H 8.686 0.002 1 80 47 20 GLY C C 175.234 0.000 1 81 47 20 GLY CA C 46.770 0.007 1 82 47 20 GLY N N 116.062 0.001 1 83 48 21 ASP H H 9.317 0.002 1 84 48 21 ASP C C 175.453 0.000 1 85 48 21 ASP CA C 54.649 0.001 1 86 48 21 ASP CB C 41.165 0.008 1 87 48 21 ASP N N 126.614 0.004 1 88 49 22 LEU H H 8.481 0.001 1 89 49 22 LEU C C 176.688 0.000 1 90 49 22 LEU CA C 54.143 0.005 1 91 49 22 LEU CB C 45.679 0.014 1 92 49 22 LEU N N 123.764 0.009 1 93 50 23 VAL H H 8.129 0.002 1 94 50 23 VAL CA C 60.854 0.003 1 95 50 23 VAL CB C 35.703 0.000 1 96 50 23 VAL N N 119.031 0.001 1 97 51 24 PHE H H 8.901 0.003 1 98 51 24 PHE C C 173.755 0.000 1 99 51 24 PHE CA C 55.976 0.037 1 100 51 24 PHE CB C 43.049 0.000 1 101 51 24 PHE N N 122.851 0.010 1 102 52 25 ARG H H 8.601 0.004 1 103 52 25 ARG C C 175.016 0.000 1 104 52 25 ARG CA C 54.441 0.016 1 105 52 25 ARG CB C 29.706 0.000 1 106 52 25 ARG N N 120.884 0.013 1 107 53 26 GLN H H 9.670 0.001 1 108 53 26 GLN C C 175.217 0.000 1 109 53 26 GLN CA C 57.264 0.006 1 110 53 26 GLN N N 130.302 0.012 1 111 54 27 LEU H H 8.867 0.004 1 112 54 27 LEU C C 175.536 0.000 1 113 54 27 LEU CA C 54.798 0.011 1 114 54 27 LEU CB C 43.579 0.000 1 115 54 27 LEU N N 127.578 0.023 1 116 55 28 ALA H H 8.369 0.002 1 117 55 28 ALA CA C 50.009 0.000 1 118 55 28 ALA CB C 18.852 0.000 1 119 55 28 ALA N N 121.663 0.053 1 120 57 30 ASN C C 173.886 0.000 1 121 57 30 ASN CA C 52.391 0.000 1 122 58 31 VAL H H 7.101 0.004 1 123 58 31 VAL C C 173.807 0.000 1 124 58 31 VAL CA C 61.483 0.006 1 125 58 31 VAL N N 115.898 0.002 1 126 59 32 TRP H H 10.003 0.003 1 127 59 32 TRP C C 173.540 0.000 1 128 59 32 TRP CA C 56.867 0.004 1 129 59 32 TRP N N 128.067 0.003 1 130 60 33 GLN H H 9.753 0.001 1 131 60 33 GLN C C 176.195 0.000 1 132 60 33 GLN CA C 53.806 0.003 1 133 60 33 GLN N N 122.596 0.000 1 134 61 34 HIS H H 8.163 0.002 1 135 61 34 HIS C C 173.624 0.000 1 136 61 34 HIS CA C 53.115 0.009 1 137 61 34 HIS CB C 34.960 0.000 1 138 61 34 HIS N N 127.248 0.002 1 139 62 35 THR H H 8.623 0.001 1 140 62 35 THR C C 171.756 0.000 1 141 62 35 THR CA C 61.734 0.003 1 142 62 35 THR CB C 71.286 0.011 1 143 62 35 THR N N 118.182 0.001 1 144 63 36 SER H H 8.567 0.003 1 145 63 36 SER C C 173.723 0.000 1 146 63 36 SER CA C 55.941 0.002 1 147 63 36 SER CB C 66.988 0.000 1 148 63 36 SER N N 118.547 0.008 1 149 64 37 TYR H H 9.198 0.002 1 150 64 37 TYR C C 174.999 0.000 1 151 64 37 TYR CA C 57.208 0.010 1 152 64 37 TYR CB C 42.391 0.000 1 153 64 37 TYR N N 118.569 0.000 1 154 65 38 LEU H H 7.928 0.003 1 155 65 38 LEU C C 175.363 0.000 1 156 65 38 LEU CA C 53.048 0.006 1 157 65 38 LEU CB C 43.282 0.000 1 158 65 38 LEU N N 123.998 0.053 1 159 66 39 ASP H H 8.231 0.001 1 160 66 39 ASP C C 175.355 0.000 1 161 66 39 ASP CA C 54.031 0.001 1 162 66 39 ASP CB C 40.712 0.000 1 163 66 39 ASP N N 126.272 0.003 1 164 67 40 MET H H 8.411 0.002 1 165 67 40 MET CA C 51.938 0.000 1 166 67 40 MET CB C 34.042 0.000 1 167 67 40 MET N N 125.484 0.002 1 168 68 41 PRO C C 176.534 0.000 1 169 68 41 PRO CA C 60.856 0.000 1 170 68 41 PRO CB C 32.078 0.000 1 171 69 42 GLY H H 8.496 0.003 1 172 69 42 GLY C C 174.122 0.000 1 173 69 42 GLY CA C 45.071 0.002 1 174 69 42 GLY N N 113.406 0.016 1 175 70 43 PHE H H 8.181 0.002 1 176 70 43 PHE C C 175.923 0.000 1 177 70 43 PHE CA C 58.467 0.004 1 178 70 43 PHE CB C 41.561 0.009 1 179 70 43 PHE N N 118.409 0.001 1 180 71 44 GLY H H 8.250 0.002 1 181 71 44 GLY C C 172.585 0.000 1 182 71 44 GLY CA C 44.255 0.004 1 183 71 44 GLY N N 108.928 0.002 1 184 72 45 ALA H H 8.196 0.002 1 185 72 45 ALA C C 177.921 0.000 1 186 72 45 ALA CA C 52.036 0.008 1 187 72 45 ALA CB C 18.680 0.029 1 188 72 45 ALA N N 123.760 0.001 1 189 73 46 VAL H H 8.751 0.002 1 190 73 46 VAL C C 175.407 0.000 1 191 73 46 VAL CA C 62.164 0.004 1 192 73 46 VAL CB C 33.097 0.031 1 193 73 46 VAL N N 125.990 0.002 1 194 74 47 ALA H H 8.623 0.002 1 195 74 47 ALA C C 178.683 0.000 1 196 74 47 ALA CA C 51.194 0.002 1 197 74 47 ALA CB C 20.707 0.030 1 198 74 47 ALA N N 129.350 0.000 1 199 75 48 SER H H 9.039 0.002 1 200 75 48 SER C C 174.469 0.000 1 201 75 48 SER CA C 57.426 0.003 1 202 75 48 SER N N 114.440 0.000 1 203 76 49 ASN H H 9.151 0.001 1 204 76 49 ASN C C 175.069 0.000 1 205 76 49 ASN CA C 50.735 0.001 1 206 76 49 ASN N N 129.322 0.001 1 207 77 50 GLY H H 7.954 0.004 1 208 77 50 GLY C C 173.756 0.000 1 209 77 50 GLY CA C 42.825 0.000 1 210 77 50 GLY N N 108.153 0.000 1 211 78 51 LEU H H 8.861 0.002 1 212 78 51 LEU C C 175.659 0.000 1 213 78 51 LEU CA C 52.864 0.002 1 214 78 51 LEU CB C 48.181 0.012 1 215 78 51 LEU N N 116.152 0.001 1 216 79 52 ILE H H 9.494 0.006 1 217 79 52 ILE C C 174.674 0.000 1 218 79 52 ILE CA C 60.763 0.015 1 219 79 52 ILE CB C 41.178 0.008 1 220 79 52 ILE N N 121.095 0.000 1 221 80 53 VAL H H 9.568 0.003 1 222 80 53 VAL C C 175.210 0.000 1 223 80 53 VAL CA C 59.982 0.002 1 224 80 53 VAL CB C 36.006 0.000 1 225 80 53 VAL N N 126.269 0.001 1 226 81 54 ARG H H 9.608 0.001 1 227 81 54 ARG C C 173.688 0.000 1 228 81 54 ARG CA C 55.587 0.005 1 229 81 54 ARG N N 128.650 0.002 1 230 82 55 ASP H H 9.068 0.002 1 231 82 55 ASP C C 175.527 0.000 1 232 82 55 ASP CA C 51.815 0.006 1 233 82 55 ASP CB C 43.696 0.000 1 234 82 55 ASP N N 129.405 0.001 1 235 83 56 GLY H H 8.869 0.001 1 236 83 56 GLY C C 174.588 0.000 1 237 83 56 GLY CA C 47.448 0.006 1 238 83 56 GLY N N 113.341 0.000 1 239 84 57 GLY H H 8.641 0.000 1 240 84 57 GLY C C 172.958 0.000 1 241 84 57 GLY CA C 45.694 0.006 1 242 84 57 GLY N N 115.835 0.000 1 243 85 58 ARG H H 7.724 0.002 1 244 85 58 ARG C C 172.905 0.000 1 245 85 58 ARG CA C 53.679 0.008 1 246 85 58 ARG CB C 32.925 0.000 1 247 85 58 ARG N N 116.915 0.001 1 248 86 59 VAL H H 8.888 0.001 1 249 86 59 VAL C C 173.515 0.000 1 250 86 59 VAL CA C 59.998 0.011 1 251 86 59 VAL CB C 33.984 0.005 1 252 86 59 VAL N N 118.741 0.004 1 253 87 60 LEU H H 9.589 0.004 1 254 87 60 LEU C C 175.411 0.000 1 255 87 60 LEU CA C 52.697 0.003 1 256 87 60 LEU CB C 43.557 0.000 1 257 87 60 LEU N N 125.861 0.000 1 258 88 61 VAL H H 8.195 0.002 1 259 88 61 VAL C C 173.769 0.000 1 260 88 61 VAL CA C 61.047 0.002 1 261 88 61 VAL CB C 35.041 0.000 1 262 88 61 VAL N N 122.258 0.017 1 263 89 62 VAL H H 9.207 0.006 1 264 89 62 VAL C C 175.921 0.000 1 265 89 62 VAL CA C 60.968 0.002 1 266 89 62 VAL CB C 32.510 0.006 1 267 89 62 VAL N N 126.611 0.001 1 268 90 63 ASP H H 9.066 0.002 1 269 90 63 ASP C C 175.033 0.000 1 270 90 63 ASP CA C 58.166 0.002 1 271 90 63 ASP N N 118.850 0.002 1 272 91 64 THR H H 7.610 0.002 1 273 91 64 THR C C 171.248 0.000 1 274 91 64 THR CA C 60.014 0.000 1 275 91 64 THR CB C 67.656 0.000 1 276 91 64 THR N N 105.803 0.014 1 277 92 65 ALA H H 6.651 0.006 1 278 92 65 ALA C C 177.757 0.000 1 279 92 65 ALA CA C 50.241 0.017 1 280 92 65 ALA CB C 22.016 0.000 1 281 92 65 ALA N N 113.499 0.003 1 282 93 66 TRP H H 7.086 0.002 1 283 93 66 TRP C C 177.002 0.000 1 284 93 66 TRP CA C 59.531 0.007 1 285 93 66 TRP CB C 29.447 0.000 1 286 93 66 TRP N N 113.685 0.024 1 287 94 67 THR H H 7.102 0.003 1 288 94 67 THR C C 177.390 0.000 1 289 94 67 THR CA C 57.568 0.006 1 290 94 67 THR CB C 73.562 0.000 1 291 94 67 THR N N 98.411 0.001 1 292 95 68 ASP H H 9.368 0.002 1 293 95 68 ASP C C 178.003 0.000 1 294 95 68 ASP CA C 58.269 0.005 1 295 95 68 ASP CB C 40.591 0.000 1 296 95 68 ASP N N 125.952 0.002 1 297 96 69 ASP H H 8.740 0.001 1 298 96 69 ASP C C 179.678 0.000 1 299 96 69 ASP CA C 57.514 0.002 1 300 96 69 ASP CB C 40.737 0.000 1 301 96 69 ASP N N 119.893 0.002 1 302 97 70 GLN H H 7.859 0.001 1 303 97 70 GLN C C 178.356 0.000 1 304 97 70 GLN CA C 58.123 0.020 1 305 97 70 GLN CB C 28.582 0.000 1 306 97 70 GLN N N 116.746 0.002 1 307 98 71 THR H H 8.047 0.006 1 308 98 71 THR C C 175.842 0.000 1 309 98 71 THR CA C 67.024 0.002 1 310 98 71 THR CB C 69.789 0.000 1 311 98 71 THR N N 117.117 0.001 1 312 99 72 ALA H H 8.836 0.001 1 313 99 72 ALA C C 180.502 0.000 1 314 99 72 ALA CA C 55.343 0.002 1 315 99 72 ALA CB C 17.219 0.015 1 316 99 72 ALA N N 124.829 0.001 1 317 100 73 GLN H H 7.596 0.004 1 318 100 73 GLN C C 178.939 0.000 1 319 100 73 GLN CA C 59.448 0.017 1 320 100 73 GLN CB C 28.531 0.000 1 321 100 73 GLN N N 116.943 0.095 1 322 101 74 ILE H H 7.780 0.005 1 323 101 74 ILE C C 177.899 0.000 1 324 101 74 ILE CA C 66.459 0.020 1 325 101 74 ILE CB C 37.073 0.006 1 326 101 74 ILE N N 120.519 0.006 1 327 102 75 LEU H H 7.569 0.003 1 328 102 75 LEU C C 180.273 0.000 1 329 102 75 LEU CA C 57.483 0.055 1 330 102 75 LEU N N 116.103 0.005 1 331 103 76 ASN H H 8.213 0.002 1 332 103 76 ASN C C 177.017 0.000 1 333 103 76 ASN CA C 55.520 0.001 1 334 103 76 ASN CB C 37.469 0.002 1 335 103 76 ASN N N 119.913 0.002 1 336 104 77 TRP H H 8.475 0.002 1 337 104 77 TRP C C 177.241 0.000 1 338 104 77 TRP CA C 62.318 0.003 1 339 104 77 TRP CB C 30.171 0.000 1 340 104 77 TRP N N 125.147 0.005 1 341 105 78 ILE H H 8.478 0.003 1 342 105 78 ILE C C 178.353 0.000 1 343 105 78 ILE CA C 65.364 0.001 1 344 105 78 ILE CB C 37.834 0.000 1 345 105 78 ILE N N 117.878 0.000 1 346 106 79 LYS H H 7.686 0.003 1 347 106 79 LYS C C 176.591 0.000 1 348 106 79 LYS CA C 59.226 0.004 1 349 106 79 LYS CB C 31.606 0.024 1 350 106 79 LYS N N 120.583 0.014 1 351 107 80 GLN H H 7.333 0.001 1 352 107 80 GLN C C 177.272 0.000 1 353 107 80 GLN CA C 58.060 0.022 1 354 107 80 GLN CB C 29.746 0.001 1 355 107 80 GLN N N 114.931 0.005 1 356 108 81 GLU H H 8.102 0.003 1 357 108 81 GLU C C 176.657 0.000 1 358 108 81 GLU CA C 56.438 0.025 1 359 108 81 GLU CB C 28.921 0.063 1 360 108 81 GLU N N 115.296 0.080 1 361 109 82 ILE H H 7.397 0.003 1 362 109 82 ILE C C 176.334 0.000 1 363 109 82 ILE CA C 61.942 0.006 1 364 109 82 ILE CB C 38.791 0.000 1 365 109 82 ILE N N 117.561 0.001 1 366 110 83 ASN H H 8.724 0.001 1 367 110 83 ASN CA C 53.407 0.000 1 368 110 83 ASN CB C 36.257 0.000 1 369 110 83 ASN N N 115.206 0.001 1 370 111 84 LEU H H 6.275 0.000 1 371 111 84 LEU N N 115.568 0.000 1 372 112 85 PRO C C 175.812 0.000 1 373 112 85 PRO CA C 61.863 0.000 1 374 112 85 PRO CB C 32.051 0.000 1 375 113 86 VAL H H 8.516 0.002 1 376 113 86 VAL C C 175.987 0.000 1 377 113 86 VAL CA C 60.907 0.004 1 378 113 86 VAL CB C 30.134 0.010 1 379 113 86 VAL N N 121.473 0.002 1 380 114 87 ALA H H 9.157 0.002 1 381 114 87 ALA C C 178.047 0.000 1 382 114 87 ALA CA C 53.668 0.012 1 383 114 87 ALA CB C 21.451 0.009 1 384 114 87 ALA N N 129.319 0.008 1 385 115 88 LEU H H 7.383 0.002 1 386 115 88 LEU C C 173.632 0.000 1 387 115 88 LEU CA C 53.938 0.002 1 388 115 88 LEU CB C 43.141 0.020 1 389 115 88 LEU N N 110.370 0.000 1 390 116 89 ALA H H 8.822 0.003 1 391 116 89 ALA C C 175.335 0.000 1 392 116 89 ALA CA C 49.190 0.021 1 393 116 89 ALA CB C 23.811 0.028 1 394 116 89 ALA N N 120.098 0.001 1 395 117 90 VAL H H 8.898 0.002 1 396 117 90 VAL C C 173.640 0.000 1 397 117 90 VAL CA C 58.719 0.009 1 398 117 90 VAL CB C 34.859 0.009 1 399 117 90 VAL N N 121.616 0.036 1 400 118 91 VAL H H 8.312 0.002 1 401 118 91 VAL CA C 58.378 0.000 1 402 118 91 VAL CB C 33.496 0.000 1 403 118 91 VAL N N 118.901 0.011 1 404 119 92 THR H H 10.653 0.000 1 405 119 92 THR C C 177.495 0.000 1 406 119 92 THR CA C 65.246 0.001 1 407 119 92 THR CB C 70.138 0.000 1 408 119 92 THR N N 111.988 0.000 1 409 120 93 HIS H H 6.900 0.003 1 410 120 93 HIS C C 172.312 0.000 1 411 120 93 HIS CA C 58.067 0.005 1 412 120 93 HIS CB C 29.515 0.000 1 413 120 93 HIS N N 107.330 0.068 1 414 121 94 ALA H H 8.745 0.002 1 415 121 94 ALA C C 175.798 0.000 1 416 121 94 ALA CA C 51.428 0.020 1 417 121 94 ALA CB C 17.002 0.008 1 418 121 94 ALA N N 121.358 0.047 1 419 122 95 HIS H H 7.261 0.003 1 420 122 95 HIS C C 177.333 0.000 1 421 122 95 HIS CA C 52.168 0.001 1 422 122 95 HIS CB C 37.303 0.000 1 423 122 95 HIS N N 117.916 0.004 1 424 123 96 GLN H H 9.590 0.003 1 425 123 96 GLN C C 174.737 0.000 1 426 123 96 GLN CA C 59.336 0.048 1 427 123 96 GLN CB C 33.037 0.000 1 428 123 96 GLN N N 123.362 0.009 1 429 124 97 ASP H H 9.038 0.002 1 430 124 97 ASP CA C 54.985 0.011 1 431 124 97 ASP N N 108.002 0.013 1 432 126 99 MET C C 176.929 0.000 1 433 126 99 MET CA C 55.012 0.004 1 434 127 100 GLY H H 7.892 0.003 1 435 127 100 GLY C C 174.007 0.000 1 436 127 100 GLY CA C 47.115 0.004 1 437 127 100 GLY N N 111.648 0.003 1 438 128 101 GLY H H 8.074 0.003 1 439 128 101 GLY C C 175.680 0.000 1 440 128 101 GLY CA C 44.333 0.009 1 441 128 101 GLY N N 104.812 0.039 1 442 129 102 MET H H 6.654 0.006 1 443 129 102 MET C C 178.352 0.000 1 444 129 102 MET CA C 56.623 0.014 1 445 129 102 MET N N 115.963 0.006 1 446 130 103 ASP H H 8.941 0.002 1 447 130 103 ASP C C 179.174 0.000 1 448 130 103 ASP CA C 57.803 0.006 1 449 130 103 ASP CB C 40.341 0.015 1 450 130 103 ASP N N 117.270 0.007 1 451 131 104 ALA H H 7.701 0.001 1 452 131 104 ALA C C 180.976 0.000 1 453 131 104 ALA CA C 54.578 0.004 1 454 131 104 ALA CB C 18.596 0.004 1 455 131 104 ALA N N 121.327 0.018 1 456 132 105 LEU H H 7.161 0.003 1 457 132 105 LEU C C 179.223 0.000 1 458 132 105 LEU CA C 57.168 0.007 1 459 132 105 LEU N N 114.883 0.002 1 460 133 106 HIS H H 8.349 0.003 1 461 133 106 HIS C C 180.370 0.000 1 462 133 106 HIS CA C 56.787 0.001 1 463 133 106 HIS CB C 27.804 0.017 1 464 133 106 HIS N N 120.009 0.031 1 465 134 107 ALA H H 8.890 0.002 1 466 134 107 ALA C C 178.656 0.000 1 467 134 107 ALA CA C 54.468 0.010 1 468 134 107 ALA CB C 17.554 0.009 1 469 134 107 ALA N N 124.401 0.000 1 470 135 108 ALA H H 7.078 0.003 1 471 135 108 ALA C C 177.589 0.000 1 472 135 108 ALA CA C 51.326 0.004 1 473 135 108 ALA CB C 19.239 0.012 1 474 135 108 ALA N N 117.997 0.022 1 475 136 109 GLY H H 8.006 0.004 1 476 136 109 GLY C C 174.384 0.000 1 477 136 109 GLY CA C 45.798 0.018 1 478 136 109 GLY N N 107.714 0.002 1 479 137 110 ILE H H 7.652 0.001 1 480 137 110 ILE C C 175.049 0.001 1 481 137 110 ILE CA C 61.039 0.001 1 482 137 110 ILE CB C 38.635 0.021 1 483 137 110 ILE N N 121.953 0.000 1 484 138 111 ALA H H 7.812 0.003 1 485 138 111 ALA C C 177.332 0.007 1 486 138 111 ALA CA C 52.102 0.023 1 487 138 111 ALA CB C 19.974 0.037 1 488 138 111 ALA N N 130.184 0.115 1 489 139 112 THR H H 7.333 0.005 1 490 139 112 THR C C 174.207 0.000 1 491 139 112 THR CA C 59.169 0.035 1 492 139 112 THR N N 109.100 0.002 1 493 140 113 TYR H H 8.941 0.001 1 494 140 113 TYR C C 174.016 0.000 1 495 140 113 TYR CA C 56.892 0.008 1 496 140 113 TYR CB C 42.800 0.000 1 497 140 113 TYR N N 119.564 0.000 1 498 141 114 ALA H H 8.203 0.004 1 499 141 114 ALA CA C 50.353 0.014 1 500 141 114 ALA CB C 23.744 0.000 1 501 141 114 ALA N N 119.149 0.049 1 502 142 115 ASN H H 10.324 0.000 1 503 142 115 ASN C C 176.310 0.071 1 504 142 115 ASN CA C 53.972 0.045 1 505 142 115 ASN N N 120.057 0.043 1 506 143 116 ALA H H 9.379 0.001 1 507 143 116 ALA C C 180.458 0.000 1 508 143 116 ALA CA C 55.727 0.011 1 509 143 116 ALA CB C 18.427 0.000 1 510 143 116 ALA N N 133.816 0.003 1 511 144 117 LEU H H 7.449 0.002 1 512 144 117 LEU C C 179.326 0.000 1 513 144 117 LEU CA C 57.023 0.019 1 514 144 117 LEU CB C 41.786 0.000 1 515 144 117 LEU N N 114.489 0.002 1 516 145 118 SER H H 7.467 0.001 1 517 145 118 SER C C 175.590 0.000 1 518 145 118 SER CA C 60.838 0.010 1 519 145 118 SER N N 114.334 0.000 1 520 146 119 ASN H H 7.365 0.002 1 521 146 119 ASN C C 176.933 0.000 1 522 146 119 ASN CA C 54.832 0.007 1 523 146 119 ASN CB C 36.903 0.000 1 524 146 119 ASN N N 117.436 0.001 1 525 147 120 GLN H H 7.500 0.004 1 526 147 120 GLN C C 178.217 0.000 1 527 147 120 GLN CA C 57.584 0.006 1 528 147 120 GLN CB C 28.858 0.000 1 529 147 120 GLN N N 119.081 0.002 1 530 148 121 LEU H H 7.845 0.003 1 531 148 121 LEU C C 178.874 0.000 1 532 148 121 LEU CA C 56.577 0.001 1 533 148 121 LEU N N 118.667 0.003 1 534 149 122 ALA H H 8.135 0.002 1 535 149 122 ALA CA C 57.527 0.002 1 536 149 122 ALA CB C 14.433 0.000 1 537 149 122 ALA N N 119.590 0.002 1 538 150 123 PRO C C 180.430 0.000 1 539 150 123 PRO CA C 65.294 0.000 1 540 150 123 PRO CB C 30.532 0.000 1 541 151 124 GLN H H 7.475 0.003 1 542 151 124 GLN C C 177.348 0.000 1 543 151 124 GLN CA C 57.723 0.012 1 544 151 124 GLN CB C 28.084 0.014 1 545 151 124 GLN N N 116.549 0.020 1 546 152 125 GLU H H 7.611 0.003 1 547 152 125 GLU C C 176.527 0.000 1 548 152 125 GLU CA C 54.425 0.012 1 549 152 125 GLU CB C 30.014 0.014 1 550 152 125 GLU N N 116.654 0.000 1 551 153 126 GLY H H 7.696 0.003 1 552 153 126 GLY C C 174.571 0.000 1 553 153 126 GLY CA C 45.781 0.024 1 554 153 126 GLY N N 106.492 0.005 1 555 154 127 MET H H 7.958 0.001 1 556 154 127 MET C C 174.243 0.000 1 557 154 127 MET CA C 53.148 0.002 1 558 154 127 MET CB C 36.228 0.000 1 559 154 127 MET N N 118.869 0.001 1 560 155 128 VAL H H 8.360 0.001 1 561 155 128 VAL C C 173.911 0.000 1 562 155 128 VAL CA C 61.792 0.002 1 563 155 128 VAL CB C 32.971 0.012 1 564 155 128 VAL N N 123.354 0.003 1 565 156 129 ALA H H 7.831 0.001 1 566 156 129 ALA C C 178.583 0.000 1 567 156 129 ALA CA C 51.849 0.010 1 568 156 129 ALA CB C 19.161 0.007 1 569 156 129 ALA N N 123.349 0.001 1 570 157 130 ALA H H 7.695 0.002 1 571 157 130 ALA C C 176.501 0.000 1 572 157 130 ALA CA C 51.163 0.021 1 573 157 130 ALA CB C 19.415 0.000 1 574 157 130 ALA N N 118.935 0.037 1 575 158 131 GLN H H 8.621 0.002 1 576 158 131 GLN C C 176.392 0.000 1 577 158 131 GLN CA C 57.031 0.017 1 578 158 131 GLN CB C 28.796 0.000 1 579 158 131 GLN N N 118.135 0.002 1 580 159 132 HIS H H 7.927 0.002 1 581 159 132 HIS C C 175.531 0.000 1 582 159 132 HIS CA C 53.904 0.013 1 583 159 132 HIS CB C 32.665 0.000 1 584 159 132 HIS N N 114.158 0.006 1 585 160 133 SER H H 9.154 0.003 1 586 160 133 SER C C 174.080 0.000 1 587 160 133 SER CA C 57.209 0.030 1 588 160 133 SER CB C 64.807 0.000 1 589 160 133 SER N N 118.979 0.000 1 590 161 134 LEU H H 9.285 0.001 1 591 161 134 LEU C C 175.939 0.000 1 592 161 134 LEU CA C 53.253 0.027 1 593 161 134 LEU CB C 43.378 0.000 1 594 161 134 LEU N N 125.973 0.004 1 595 162 135 THR H H 7.508 0.002 1 596 162 135 THR C C 172.461 0.000 1 597 162 135 THR CA C 59.931 0.004 1 598 162 135 THR CB C 70.398 0.013 1 599 162 135 THR N N 112.522 0.001 1 600 163 136 PHE H H 8.764 0.003 1 601 163 136 PHE C C 175.482 0.000 1 602 163 136 PHE CA C 57.695 0.001 1 603 163 136 PHE CB C 41.616 0.000 1 604 163 136 PHE N N 118.181 0.030 1 605 164 137 ALA H H 8.781 0.003 1 606 164 137 ALA C C 179.108 0.000 1 607 164 137 ALA CA C 51.091 0.005 1 608 164 137 ALA CB C 19.879 0.000 1 609 164 137 ALA N N 124.811 0.014 1 610 165 138 ALA H H 9.010 0.002 1 611 165 138 ALA C C 178.582 0.000 1 612 165 138 ALA CA C 54.734 0.005 1 613 165 138 ALA N N 124.266 0.088 1 614 166 139 ASN H H 7.764 0.004 1 615 166 139 ASN C C 175.935 0.000 1 616 166 139 ASN CA C 52.133 0.001 1 617 166 139 ASN CB C 37.087 0.006 1 618 166 139 ASN N N 112.016 0.002 1 619 167 140 GLY H H 8.089 0.002 1 620 167 140 GLY C C 174.304 0.000 1 621 167 140 GLY CA C 45.749 0.010 1 622 167 140 GLY N N 107.290 0.000 1 623 168 141 TRP H H 7.747 0.003 1 624 168 141 TRP C C 175.837 0.000 1 625 168 141 TRP CA C 57.812 0.002 1 626 168 141 TRP CB C 29.625 0.000 1 627 168 141 TRP N N 121.418 0.000 1 628 169 142 VAL H H 8.224 0.002 1 629 169 142 VAL C C 174.628 0.000 1 630 169 142 VAL CA C 61.676 0.018 1 631 169 142 VAL CB C 32.435 0.000 1 632 169 142 VAL N N 121.923 0.007 1 633 170 143 GLU H H 8.749 0.002 1 634 170 143 GLU CA C 53.973 0.010 1 635 170 143 GLU CB C 28.262 0.000 1 636 170 143 GLU N N 128.440 0.020 1 637 171 144 PRO C C 178.616 0.000 1 638 171 144 PRO CA C 65.366 0.003 1 639 171 144 PRO CB C 31.866 0.000 1 640 172 145 ALA H H 8.776 0.003 1 641 172 145 ALA C C 179.276 0.000 1 642 172 145 ALA CA C 54.226 0.020 1 643 172 145 ALA CB C 18.292 0.021 1 644 172 145 ALA N N 118.484 0.026 1 645 173 146 THR H H 7.970 0.004 1 646 173 146 THR C C 172.176 0.000 1 647 173 146 THR CA C 60.937 0.018 1 648 173 146 THR CB C 70.024 0.006 1 649 173 146 THR N N 104.917 0.072 1 650 174 147 ALA H H 6.901 0.002 1 651 174 147 ALA CA C 48.856 0.000 1 652 174 147 ALA CB C 18.555 0.000 1 653 174 147 ALA N N 124.101 0.001 1 654 175 148 PRO C C 177.140 0.000 1 655 175 148 PRO CA C 62.342 0.000 1 656 175 148 PRO CB C 31.542 0.000 1 657 176 149 ASN H H 8.759 0.001 1 658 176 149 ASN C C 177.539 0.000 1 659 176 149 ASN CA C 53.167 0.001 1 660 176 149 ASN CB C 36.889 0.010 1 661 176 149 ASN N N 115.937 0.005 1 662 177 150 PHE H H 8.223 0.000 1 663 177 150 PHE C C 176.716 0.000 1 664 177 150 PHE CA C 58.330 0.003 1 665 177 150 PHE CB C 38.117 0.005 1 666 177 150 PHE N N 121.919 0.022 1 667 178 151 GLY H H 8.437 0.002 1 668 178 151 GLY CA C 44.786 0.011 1 669 178 151 GLY N N 107.965 0.002 1 670 179 152 PRO C C 176.136 0.000 1 671 179 152 PRO CA C 62.707 0.002 1 672 179 152 PRO CB C 32.521 0.000 1 673 180 153 LEU H H 7.820 0.003 1 674 180 153 LEU C C 175.911 0.000 1 675 180 153 LEU CA C 55.229 0.002 1 676 180 153 LEU CB C 40.745 0.008 1 677 180 153 LEU N N 119.382 0.002 1 678 181 154 LYS H H 9.138 0.002 1 679 181 154 LYS C C 176.029 0.000 1 680 181 154 LYS CA C 53.949 0.005 1 681 181 154 LYS CB C 32.813 0.000 1 682 181 154 LYS N N 127.194 0.001 1 683 182 155 VAL H H 8.579 0.001 1 684 182 155 VAL C C 173.316 0.000 1 685 182 155 VAL CA C 63.067 0.006 1 686 182 155 VAL CB C 32.465 0.000 1 687 182 155 VAL N N 124.292 0.002 1 688 183 156 PHE H H 8.841 0.002 1 689 183 156 PHE C C 174.403 0.000 1 690 183 156 PHE CA C 56.011 0.010 1 691 183 156 PHE N N 127.710 0.000 1 692 184 157 TYR H H 9.298 0.004 1 693 184 157 TYR CA C 52.076 0.000 1 694 184 157 TYR N N 133.577 0.011 1 695 187 160 PRO C C 177.752 0.000 1 696 187 160 PRO CA C 61.995 0.000 1 697 188 161 GLY H H 7.618 0.004 1 698 188 161 GLY C C 171.629 0.000 1 699 188 161 GLY CA C 46.975 0.022 1 700 188 161 GLY N N 107.896 0.069 1 701 189 162 HIS H H 7.210 0.004 1 702 189 162 HIS C C 173.531 0.000 1 703 189 162 HIS CA C 60.370 0.005 1 704 189 162 HIS N N 131.970 0.002 1 705 190 163 THR H H 7.459 0.001 1 706 190 163 THR C C 177.010 0.000 1 707 190 163 THR CA C 59.462 0.011 1 708 190 163 THR CB C 72.487 0.000 1 709 190 163 THR N N 102.680 0.002 1 710 191 164 SER H H 9.520 0.003 1 711 191 164 SER C C 174.158 0.000 1 712 191 164 SER CA C 61.405 0.006 1 713 191 164 SER CB C 62.561 0.000 1 714 191 164 SER N N 115.924 0.004 1 715 192 165 ASP H H 9.310 0.002 1 716 192 165 ASP C C 174.728 0.000 1 717 192 165 ASP CA C 52.593 0.005 1 718 192 165 ASP CB C 40.115 0.000 1 719 192 165 ASP N N 113.592 0.005 1 720 193 166 ASN H H 6.643 0.002 1 721 193 166 ASN C C 175.334 0.000 1 722 193 166 ASN CA C 54.206 0.009 1 723 193 166 ASN N N 116.154 0.002 1 724 194 167 ILE H H 8.500 0.004 1 725 194 167 ILE C C 175.037 0.000 1 726 194 167 ILE CA C 59.848 0.002 1 727 194 167 ILE N N 113.405 0.006 1 728 195 168 THR H H 8.948 0.003 1 729 195 168 THR C C 173.040 0.000 1 730 195 168 THR CA C 59.998 0.010 1 731 195 168 THR N N 110.761 0.002 1 732 196 169 VAL H H 8.452 0.001 1 733 196 169 VAL C C 173.734 0.000 1 734 196 169 VAL CA C 60.318 0.004 1 735 196 169 VAL CB C 37.158 0.078 1 736 196 169 VAL N N 116.101 0.015 1 737 197 170 GLY H H 9.720 0.003 1 738 197 170 GLY C C 172.034 0.000 1 739 197 170 GLY CA C 43.059 0.003 1 740 197 170 GLY N N 116.713 0.024 1 741 198 171 ILE H H 7.049 0.002 1 742 198 171 ILE C C 175.869 0.000 1 743 198 171 ILE CA C 59.218 0.001 1 744 198 171 ILE CB C 35.295 0.000 1 745 198 171 ILE N N 118.874 0.004 1 746 199 172 ASP H H 9.758 0.003 1 747 199 172 ASP C C 176.240 0.000 1 748 199 172 ASP CA C 56.165 0.000 1 749 199 172 ASP CB C 41.386 0.027 1 750 199 172 ASP N N 131.127 0.010 1 751 200 173 GLY H H 8.588 0.002 1 752 200 173 GLY C C 173.862 0.000 1 753 200 173 GLY CA C 44.922 0.014 1 754 200 173 GLY N N 110.267 0.005 1 755 201 174 THR H H 7.884 0.001 1 756 201 174 THR C C 173.834 0.000 1 757 201 174 THR CA C 59.656 0.025 1 758 201 174 THR CB C 72.331 0.000 1 759 201 174 THR N N 108.679 0.001 1 760 202 175 ASP H H 8.888 0.003 1 761 202 175 ASP C C 175.446 0.000 1 762 202 175 ASP CA C 53.362 0.017 1 763 202 175 ASP CB C 40.837 0.000 1 764 202 175 ASP N N 119.122 0.015 1 765 203 176 ILE H H 8.365 0.004 1 766 203 176 ILE C C 176.671 0.000 1 767 203 176 ILE CA C 61.413 0.023 1 768 203 176 ILE CB C 39.799 0.000 1 769 203 176 ILE N N 119.063 0.004 1 770 204 177 ALA H H 8.594 0.004 1 771 204 177 ALA C C 173.909 0.000 1 772 204 177 ALA CA C 51.448 0.009 1 773 204 177 ALA CB C 21.428 0.015 1 774 204 177 ALA N N 127.766 0.006 1 775 205 178 PHE H H 9.831 0.004 1 776 205 178 PHE C C 174.553 0.000 1 777 205 178 PHE CA C 55.076 0.008 1 778 205 178 PHE CB C 40.842 0.000 1 779 205 178 PHE N N 122.609 0.005 1 780 206 179 GLY H H 8.987 0.003 1 781 206 179 GLY CA C 43.880 0.000 1 782 206 179 GLY N N 112.039 0.004 1 783 207 180 GLY C C 172.087 0.000 1 784 207 180 GLY CA C 46.507 0.000 1 785 208 181 CYS H H 8.212 0.002 1 786 208 181 CYS C C 174.299 0.000 1 787 208 181 CYS CA C 58.210 0.002 1 788 208 181 CYS N N 124.849 0.002 1 789 209 182 LEU H H 6.939 0.006 1 790 209 182 LEU CA C 56.403 0.004 1 791 209 182 LEU CB C 42.809 0.000 1 792 209 182 LEU N N 115.916 0.003 1 793 210 183 ILE H H 5.740 0.000 1 794 210 183 ILE C C 175.329 0.004 1 795 210 183 ILE CA C 56.538 0.004 1 796 210 183 ILE N N 115.104 0.000 1 797 211 184 LYS H H 8.212 0.002 1 798 211 184 LYS C C 174.611 0.000 1 799 211 184 LYS CA C 52.758 0.005 1 800 211 184 LYS N N 124.930 0.090 1 801 212 185 ASP H H 6.955 0.002 1 802 212 185 ASP C C 175.742 0.000 1 803 212 185 ASP CA C 53.758 0.006 1 804 212 185 ASP CB C 41.884 0.000 1 805 212 185 ASP N N 111.955 0.001 1 806 213 186 SER H H 8.787 0.001 1 807 213 186 SER C C 173.486 0.000 1 808 213 186 SER CA C 60.747 0.010 1 809 213 186 SER CB C 62.769 0.000 1 810 213 186 SER N N 110.175 0.049 1 811 214 187 LYS H H 8.085 0.002 1 812 214 187 LYS C C 176.978 0.000 1 813 214 187 LYS CA C 54.581 0.004 1 814 214 187 LYS CB C 31.859 0.008 1 815 214 187 LYS N N 119.379 0.003 1 816 215 188 ALA H H 7.648 0.001 1 817 215 188 ALA CA C 53.103 0.000 1 818 215 188 ALA CB C 20.107 0.000 1 819 215 188 ALA N N 125.020 0.001 1 820 216 189 LYS C C 176.136 0.000 1 821 216 189 LYS CA C 55.918 0.003 1 822 217 190 SER H H 7.604 0.001 1 823 217 190 SER C C 173.819 0.000 1 824 217 190 SER CA C 56.442 0.014 1 825 217 190 SER CB C 65.338 0.000 1 826 217 190 SER N N 111.784 0.002 1 827 218 191 LEU H H 9.006 0.004 1 828 218 191 LEU CA C 54.812 0.000 1 829 218 191 LEU N N 120.018 0.004 1 830 219 192 GLY H H 8.203 0.000 1 831 219 192 GLY C C 175.174 0.000 1 832 219 192 GLY CA C 44.958 0.008 1 833 219 192 GLY N N 105.835 0.000 1 834 221 194 LEU C C 179.054 0.000 1 835 221 194 LEU CA C 53.649 0.001 1 836 221 194 LEU CB C 41.741 0.000 1 837 222 195 GLY H H 8.588 0.001 1 838 222 195 GLY C C 174.422 0.000 1 839 222 195 GLY CA C 47.691 0.000 1 840 222 195 GLY N N 109.756 0.004 1 841 223 196 ASP H H 8.222 0.001 1 842 223 196 ASP C C 174.928 0.005 1 843 223 196 ASP CA C 52.967 0.001 1 844 223 196 ASP CB C 42.219 0.013 1 845 223 196 ASP N N 117.853 0.000 1 846 224 197 ALA H H 7.230 0.002 1 847 224 197 ALA C C 177.295 0.000 1 848 224 197 ALA CA C 51.856 0.009 1 849 224 197 ALA CB C 21.202 0.024 1 850 224 197 ALA N N 121.537 0.040 1 851 225 198 ASP H H 8.431 0.004 1 852 225 198 ASP C C 176.564 0.000 1 853 225 198 ASP CA C 51.708 0.001 1 854 225 198 ASP CB C 41.010 0.000 1 855 225 198 ASP N N 119.999 0.006 1 856 226 199 THR H H 8.382 0.004 1 857 226 199 THR C C 175.809 0.000 1 858 226 199 THR CA C 64.707 0.091 1 859 226 199 THR CB C 67.639 0.011 1 860 226 199 THR N N 113.875 0.002 1 861 227 200 GLU H H 8.000 0.002 1 862 227 200 GLU C C 178.091 0.000 1 863 227 200 GLU CA C 58.003 0.017 1 864 227 200 GLU CB C 29.172 0.000 1 865 227 200 GLU N N 120.968 0.000 1 866 228 201 HIS H H 7.642 0.002 1 867 228 201 HIS C C 174.450 0.000 1 868 228 201 HIS CA C 56.901 0.011 1 869 228 201 HIS N N 113.619 0.002 1 870 229 202 TYR H H 7.384 0.001 1 871 229 202 TYR C C 178.314 0.000 1 872 229 202 TYR CA C 61.148 0.000 1 873 229 202 TYR N N 120.480 0.002 1 874 230 203 ALA H H 8.986 0.001 1 875 230 203 ALA C C 178.742 0.000 1 876 230 203 ALA CA C 56.686 0.004 1 877 230 203 ALA CB C 18.363 0.020 1 878 230 203 ALA N N 121.157 0.008 1 879 231 204 ALA H H 8.002 0.003 1 880 231 204 ALA C C 181.414 0.000 1 881 231 204 ALA CA C 54.599 0.010 1 882 231 204 ALA CB C 17.681 0.017 1 883 231 204 ALA N N 119.262 0.001 1 884 232 205 SER H H 8.584 0.001 1 885 232 205 SER C C 176.352 0.000 1 886 232 205 SER CA C 60.370 0.003 1 887 232 205 SER CB C 61.719 0.000 1 888 232 205 SER N N 118.841 0.000 1 889 233 206 ALA H H 8.710 0.002 1 890 233 206 ALA C C 179.084 0.000 1 891 233 206 ALA CA C 55.644 0.003 1 892 233 206 ALA CB C 16.713 0.000 1 893 233 206 ALA N N 123.474 0.003 1 894 234 207 ARG H H 8.136 0.002 1 895 234 207 ARG C C 179.565 0.000 1 896 234 207 ARG CA C 60.025 0.012 1 897 234 207 ARG CB C 29.317 0.000 1 898 234 207 ARG N N 114.606 0.002 1 899 235 208 ALA H H 8.703 0.001 1 900 235 208 ALA C C 180.399 0.000 1 901 235 208 ALA CA C 54.854 0.000 1 902 235 208 ALA CB C 17.481 0.021 1 903 235 208 ALA N N 124.404 0.010 1 904 236 209 PHE H H 8.011 0.004 1 905 236 209 PHE C C 175.554 0.000 1 906 236 209 PHE CA C 60.351 0.001 1 907 236 209 PHE N N 118.362 0.009 1 908 237 210 GLY H H 7.604 0.001 1 909 237 210 GLY C C 175.132 0.000 1 910 237 210 GLY CA C 47.618 0.004 1 911 237 210 GLY N N 102.733 0.004 1 912 238 211 ALA H H 7.658 0.003 1 913 238 211 ALA C C 178.510 0.000 1 914 238 211 ALA CA C 52.847 0.005 1 915 238 211 ALA CB C 18.033 0.001 1 916 238 211 ALA N N 120.412 0.001 1 917 239 212 ALA H H 7.327 0.001 1 918 239 212 ALA CA C 53.327 0.000 1 919 239 212 ALA CB C 16.366 0.000 1 920 239 212 ALA N N 121.663 0.001 1 921 240 213 PHE H H 6.220 0.000 1 922 240 213 PHE N N 111.905 0.000 1 923 241 214 PRO C C 177.579 0.000 1 924 241 214 PRO CA C 64.522 0.000 1 925 241 214 PRO CB C 32.080 0.000 1 926 242 215 LYS H H 8.553 0.002 1 927 242 215 LYS C C 176.578 0.000 1 928 242 215 LYS CA C 54.804 0.000 1 929 242 215 LYS CB C 32.048 0.000 1 930 242 215 LYS N N 116.601 0.001 1 931 243 216 ALA H H 6.955 0.002 1 932 243 216 ALA C C 176.371 0.000 1 933 243 216 ALA CA C 53.144 0.008 1 934 243 216 ALA CB C 18.764 0.029 1 935 243 216 ALA N N 123.141 0.004 1 936 244 217 SER H H 8.301 0.002 1 937 244 217 SER C C 173.687 0.000 1 938 244 217 SER CA C 57.237 0.000 1 939 244 217 SER CB C 64.424 0.000 1 940 244 217 SER N N 115.883 0.002 1 941 245 218 MET H H 8.373 0.002 1 942 245 218 MET C C 172.498 0.000 1 943 245 218 MET CA C 54.995 0.004 1 944 245 218 MET CB C 34.036 0.000 1 945 245 218 MET N N 125.483 0.001 1 946 246 219 ILE H H 9.204 0.003 1 947 246 219 ILE C C 174.408 0.000 1 948 246 219 ILE CA C 56.801 0.006 1 949 246 219 ILE N N 127.385 0.004 1 950 247 220 VAL H H 8.745 0.002 1 951 247 220 VAL C C 174.615 0.000 1 952 247 220 VAL CA C 60.656 0.003 1 953 247 220 VAL N N 127.918 0.035 1 954 248 221 MET H H 10.135 0.002 1 955 248 221 MET C C 175.034 0.000 1 956 248 221 MET CA C 54.052 0.019 1 957 248 221 MET CB C 38.331 0.000 1 958 248 221 MET N N 128.329 0.019 1 959 249 222 SER H H 7.304 0.002 1 960 249 222 SER C C 175.857 0.000 1 961 249 222 SER CA C 59.772 0.006 1 962 249 222 SER CB C 62.497 0.000 1 963 249 222 SER N N 112.319 0.005 1 964 250 223 HIS H H 8.208 0.002 1 965 250 223 HIS C C 173.983 0.000 1 966 250 223 HIS CA C 54.054 0.004 1 967 250 223 HIS CB C 28.563 0.000 1 968 250 223 HIS N N 112.436 0.001 1 969 251 224 SER H H 7.110 0.002 1 970 251 224 SER C C 171.674 0.000 1 971 251 224 SER CA C 57.352 0.007 1 972 251 224 SER CB C 67.432 0.006 1 973 251 224 SER N N 113.318 0.002 1 974 252 225 ALA H H 8.395 0.002 1 975 252 225 ALA CA C 51.302 0.018 1 976 252 225 ALA CB C 16.777 0.000 1 977 252 225 ALA N N 125.464 0.008 1 978 253 226 PRO C C 175.901 0.004 1 979 253 226 PRO CA C 63.753 0.008 1 980 253 226 PRO CB C 31.785 0.000 1 981 254 227 ASP H H 8.749 0.001 1 982 254 227 ASP C C 174.979 0.000 1 983 254 227 ASP CA C 50.956 0.002 1 984 254 227 ASP CB C 46.328 0.001 1 985 254 227 ASP N N 121.725 0.048 1 986 255 228 SER H H 9.261 0.001 1 987 255 228 SER C C 175.105 0.000 1 988 255 228 SER CA C 56.654 0.006 1 989 255 228 SER CB C 65.171 0.003 1 990 255 228 SER N N 115.654 0.004 1 991 256 229 ARG H H 8.573 0.001 1 992 256 229 ARG CA C 60.307 0.000 1 993 256 229 ARG N N 114.997 0.002 1 994 257 230 ALA C C 179.375 0.000 1 995 257 230 ALA CA C 55.527 0.000 1 996 258 231 ALA H H 8.030 0.002 1 997 258 231 ALA C C 180.186 0.000 1 998 258 231 ALA CA C 55.880 0.003 1 999 258 231 ALA CB C 19.481 0.000 1 1000 258 231 ALA N N 119.333 0.003 1 1001 259 232 ILE H H 7.849 0.001 1 1002 259 232 ILE C C 177.359 0.000 1 1003 259 232 ILE CA C 65.722 0.008 1 1004 259 232 ILE CB C 37.786 0.000 1 1005 259 232 ILE N N 118.412 0.002 1 1006 260 233 THR H H 7.239 0.003 1 1007 260 233 THR C C 176.844 0.000 1 1008 260 233 THR CA C 65.394 0.003 1 1009 260 233 THR CB C 68.440 0.008 1 1010 260 233 THR N N 112.968 0.008 1 1011 261 234 HIS H H 8.680 0.001 1 1012 261 234 HIS C C 177.289 0.000 1 1013 261 234 HIS CA C 59.591 0.016 1 1014 261 234 HIS CB C 31.721 0.000 1 1015 261 234 HIS N N 121.188 0.008 1 1016 262 235 THR H H 8.115 0.001 1 1017 262 235 THR C C 175.674 0.000 1 1018 262 235 THR CA C 68.208 0.032 1 1019 262 235 THR N N 115.372 0.019 1 1020 263 236 ALA H H 8.396 0.002 1 1021 263 236 ALA C C 177.943 0.000 1 1022 263 236 ALA CA C 55.844 0.020 1 1023 263 236 ALA CB C 17.799 0.028 1 1024 263 236 ALA N N 121.749 0.001 1 1025 264 237 ARG H H 8.043 0.002 1 1026 264 237 ARG C C 180.408 0.011 1 1027 264 237 ARG CA C 59.224 0.009 1 1028 264 237 ARG CB C 29.467 0.000 1 1029 264 237 ARG N N 117.118 0.000 1 1030 265 238 MET H H 8.125 0.002 1 1031 265 238 MET C C 179.538 0.000 1 1032 265 238 MET CA C 59.548 0.003 1 1033 265 238 MET N N 119.248 0.051 1 1034 266 239 ALA H H 8.471 0.001 1 1035 266 239 ALA C C 180.413 0.000 1 1036 266 239 ALA CA C 54.071 0.024 1 1037 266 239 ALA CB C 16.265 0.007 1 1038 266 239 ALA N N 122.353 0.003 1 1039 267 240 ASP H H 8.817 0.003 1 1040 267 240 ASP C C 178.692 0.000 1 1041 267 240 ASP CA C 57.200 0.040 1 1042 267 240 ASP CB C 39.940 0.000 1 1043 267 240 ASP N N 124.833 0.001 1 1044 268 241 LYS H H 7.255 0.001 1 1045 268 241 LYS C C 178.300 0.000 1 1046 268 241 LYS CA C 58.469 0.005 1 1047 268 241 LYS CB C 31.556 0.000 1 1048 268 241 LYS N N 118.219 0.003 1 1049 269 242 LEU H H 7.519 0.002 1 1050 269 242 LEU C C 178.457 0.000 1 1051 269 242 LEU CA C 56.586 0.001 1 1052 269 242 LEU CB C 42.106 0.000 1 1053 269 242 LEU N N 118.117 0.004 1 1054 270 243 ARG H H 7.574 0.001 1 1055 270 243 ARG C C 176.126 0.000 1 1056 270 243 ARG CA C 57.937 0.000 1 1057 270 243 ARG N N 117.449 0.004 1 stop_ save_