data_26564 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Y-family polymerase Dbh (dinB homolog) from Sulfolobus acidocaldarius 1H, 15N, and 13C chemical shifts ; _BMRB_accession_number 26564 _BMRB_flat_file_name bmr26564.str _Entry_type original _Submission_date 2015-04-20 _Accession_date 2015-04-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 15N, 13C Backbone, Cb, and select Ha chemical shifts for Dbh polymerase' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moro Sean L. . 2 Cocco Melanie J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 623 "13C chemical shifts" 1189 "15N chemical shifts" 568 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-12 update BMRB 'update entry citation' 2015-07-14 original author 'original release' stop_ _Original_release_date 2015-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N backbone resonance assignments of the full-length 40 kDa S. acidocaldarius Y-family DNA polymerase, dinB homolog ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26154586 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moro Sean L. . 2 Cocco Melanie J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 441 _Page_last 445 _Year 2015 _Details . loop_ _Keyword 'Dbh (dinB homolog)' 'Sulfolobus acidocaldarius' 'Y-family polymerase' 'translesion synthesis' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DbhS C31S monomer' _Enzyme_commission_number 2.7.7.7 loop_ _Mol_system_component_name _Mol_label 'DbhS C31S' $Dbh_C31S stop_ _System_molecular_weight 40807 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Translesion/bypass polymerase' stop_ _Database_query_date . _Details 'Dbh C31S monomer' save_ ######################## # Monomeric polymers # ######################## save_Dbh_C31S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dbh_C31S _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Y-family translesion/bypass polymerase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 360 _Mol_residue_sequence ; MHHHHHHIVIFVDFDYFFAQ VEEVLNPQYKGKPLVVSVYS GRTKTSGAVATANYEARKLG VKAGMPIIKAMQIAPSAIYV PMRKPIYEAFSNRIMNLLNK HADKIEVASIDEAYLDVTNK VEGNFENGIELARKIKQEIL EKEKITVTVGVAPNKILAKI IADKSKPNGLGVIRPTEVQD FLNELDIDEIPGIGSVLARR LNELGIQKLRDILSKNYNEL EKITGKAKALYLLKLAQNKY SEPVENKSKIPHGRYLTLPY NTRDVKVILPYLKKAINEAY NKVNGIPMRITVIAIMEDLD ILSKGKKFKHGISIDNAYKV AEDLLRELLVRDKRRNVRRI GVKLDNIIINKTNLSDFFDI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . HIS 3 . HIS 4 . HIS 5 . HIS 6 . HIS 7 . HIS 8 2 ILE 9 3 VAL 10 4 ILE 11 5 PHE 12 6 VAL 13 7 ASP 14 8 PHE 15 9 ASP 16 10 TYR 17 11 PHE 18 12 PHE 19 13 ALA 20 14 GLN 21 15 VAL 22 16 GLU 23 17 GLU 24 18 VAL 25 19 LEU 26 20 ASN 27 21 PRO 28 22 GLN 29 23 TYR 30 24 LYS 31 25 GLY 32 26 LYS 33 27 PRO 34 28 LEU 35 29 VAL 36 30 VAL 37 31 SER 38 32 VAL 39 33 TYR 40 34 SER 41 35 GLY 42 36 ARG 43 37 THR 44 38 LYS 45 39 THR 46 40 SER 47 41 GLY 48 42 ALA 49 43 VAL 50 44 ALA 51 45 THR 52 46 ALA 53 47 ASN 54 48 TYR 55 49 GLU 56 50 ALA 57 51 ARG 58 52 LYS 59 53 LEU 60 54 GLY 61 55 VAL 62 56 LYS 63 57 ALA 64 58 GLY 65 59 MET 66 60 PRO 67 61 ILE 68 62 ILE 69 63 LYS 70 64 ALA 71 65 MET 72 66 GLN 73 67 ILE 74 68 ALA 75 69 PRO 76 70 SER 77 71 ALA 78 72 ILE 79 73 TYR 80 74 VAL 81 75 PRO 82 76 MET 83 77 ARG 84 78 LYS 85 79 PRO 86 80 ILE 87 81 TYR 88 82 GLU 89 83 ALA 90 84 PHE 91 85 SER 92 86 ASN 93 87 ARG 94 88 ILE 95 89 MET 96 90 ASN 97 91 LEU 98 92 LEU 99 93 ASN 100 94 LYS 101 95 HIS 102 96 ALA 103 97 ASP 104 98 LYS 105 99 ILE 106 100 GLU 107 101 VAL 108 102 ALA 109 103 SER 110 104 ILE 111 105 ASP 112 106 GLU 113 107 ALA 114 108 TYR 115 109 LEU 116 110 ASP 117 111 VAL 118 112 THR 119 113 ASN 120 114 LYS 121 115 VAL 122 116 GLU 123 117 GLY 124 118 ASN 125 119 PHE 126 120 GLU 127 121 ASN 128 122 GLY 129 123 ILE 130 124 GLU 131 125 LEU 132 126 ALA 133 127 ARG 134 128 LYS 135 129 ILE 136 130 LYS 137 131 GLN 138 132 GLU 139 133 ILE 140 134 LEU 141 135 GLU 142 136 LYS 143 137 GLU 144 138 LYS 145 139 ILE 146 140 THR 147 141 VAL 148 142 THR 149 143 VAL 150 144 GLY 151 145 VAL 152 146 ALA 153 147 PRO 154 148 ASN 155 149 LYS 156 150 ILE 157 151 LEU 158 152 ALA 159 153 LYS 160 154 ILE 161 155 ILE 162 156 ALA 163 157 ASP 164 158 LYS 165 159 SER 166 160 LYS 167 161 PRO 168 162 ASN 169 163 GLY 170 164 LEU 171 165 GLY 172 166 VAL 173 167 ILE 174 168 ARG 175 169 PRO 176 170 THR 177 171 GLU 178 172 VAL 179 173 GLN 180 174 ASP 181 175 PHE 182 176 LEU 183 177 ASN 184 178 GLU 185 179 LEU 186 180 ASP 187 181 ILE 188 182 ASP 189 183 GLU 190 184 ILE 191 185 PRO 192 186 GLY 193 187 ILE 194 188 GLY 195 189 SER 196 190 VAL 197 191 LEU 198 192 ALA 199 193 ARG 200 194 ARG 201 195 LEU 202 196 ASN 203 197 GLU 204 198 LEU 205 199 GLY 206 200 ILE 207 201 GLN 208 202 LYS 209 203 LEU 210 204 ARG 211 205 ASP 212 206 ILE 213 207 LEU 214 208 SER 215 209 LYS 216 210 ASN 217 211 TYR 218 212 ASN 219 213 GLU 220 214 LEU 221 215 GLU 222 216 LYS 223 217 ILE 224 218 THR 225 219 GLY 226 220 LYS 227 221 ALA 228 222 LYS 229 223 ALA 230 224 LEU 231 225 TYR 232 226 LEU 233 227 LEU 234 228 LYS 235 229 LEU 236 230 ALA 237 231 GLN 238 232 ASN 239 233 LYS 240 234 TYR 241 235 SER 242 236 GLU 243 237 PRO 244 238 VAL 245 239 GLU 246 240 ASN 247 241 LYS 248 242 SER 249 243 LYS 250 244 ILE 251 245 PRO 252 246 HIS 253 247 GLY 254 248 ARG 255 249 TYR 256 250 LEU 257 251 THR 258 252 LEU 259 253 PRO 260 254 TYR 261 255 ASN 262 256 THR 263 257 ARG 264 258 ASP 265 259 VAL 266 260 LYS 267 261 VAL 268 262 ILE 269 263 LEU 270 264 PRO 271 265 TYR 272 266 LEU 273 267 LYS 274 268 LYS 275 269 ALA 276 270 ILE 277 271 ASN 278 272 GLU 279 273 ALA 280 274 TYR 281 275 ASN 282 276 LYS 283 277 VAL 284 278 ASN 285 279 GLY 286 280 ILE 287 281 PRO 288 282 MET 289 283 ARG 290 284 ILE 291 285 THR 292 286 VAL 293 287 ILE 294 288 ALA 295 289 ILE 296 290 MET 297 291 GLU 298 292 ASP 299 293 LEU 300 294 ASP 301 295 ILE 302 296 LEU 303 297 SER 304 298 LYS 305 299 GLY 306 300 LYS 307 301 LYS 308 302 PHE 309 303 LYS 310 304 HIS 311 305 GLY 312 306 ILE 313 307 SER 314 308 ILE 315 309 ASP 316 310 ASN 317 311 ALA 318 312 TYR 319 313 LYS 320 314 VAL 321 315 ALA 322 316 GLU 323 317 ASP 324 318 LEU 325 319 LEU 326 320 ARG 327 321 GLU 328 322 LEU 329 323 LEU 330 324 VAL 331 325 ARG 332 326 ASP 333 327 LYS 334 328 ARG 335 329 ARG 336 330 ASN 337 331 VAL 338 332 ARG 339 333 ARG 340 334 ILE 341 335 GLY 342 336 VAL 343 337 LYS 344 338 LEU 345 339 ASP 346 340 ASN 347 341 ILE 348 342 ILE 349 343 ILE 350 344 ASN 351 345 LYS 352 346 THR 353 347 ASN 354 348 LEU 355 349 SER 356 350 ASP 357 351 PHE 358 352 PHE 359 353 ASP 360 354 ILE 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 PDB 1K1S Dbh . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Dbh_C31S 'Sulfolobus acidocaldarius' 2285 Archaea . Sulfolobus acidocaldarius 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 $Dbh_C31S 'recombinant technology' . Escherichia coli BL21 pKKT7-H stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM [U-15N] D2O 10 % '[U-100% 2H]' stop_ save_ save_13C-15N-2H_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' D2O 10 % '[U-100% 2H]' stop_ save_ save_14N_Arg-_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-15N; NA-Arg]' D2O 10 % '[U-100% 2H]' stop_ save_ save_14N_Lys_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-15N; NA-Lys]' D2O 10 % '[U-100% 2H]' stop_ save_ save_14N_His_-_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-15N; NA-His]' D2O 10 % '[U-100% 2H]' stop_ save_ save_14N_Gly_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-15N; NA-Gly]' D2O 10 % '[U-100% 2H]' stop_ save_ save_14N_Asn_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-15N; NA-Asn]' D2O 10 % '[U-100% 2H]' stop_ save_ save_14N_Met_-_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-15N; NA-Met]' D2O 10 % '[U-100% 2H]' stop_ save_ save_15N_Asp_-_14N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM [U-15N-Asp] D2O 10 % '[U-100% 2H]' stop_ save_ save_14N_Arg_Asn_Gly_Ser_-_15N_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-15N; NA-Arg,Asn,Gly,Ser]' D2O 10 % '[U-100% 2H]' stop_ save_ save_13CLeu_15N-2H_DbhS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dbh_C31S 0.5 mM '[U-100% 13C-Leu; U-100% 15N; U-80% 2H]' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.8 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version 2.3.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_INOVA _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 $15N_DbhS save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_DbhS save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_DbhS save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_DbhS save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_DbhS save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_DbhS save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N-2H_DbhS save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N-2H_DbhS save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C-15N-2H_DbhS save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C-15N-2H_DbhS save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N-2H_DbhS save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C-15N-2H_DbhS save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_Lys_15N_DbhS save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_Lys_15N_DbhS save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_Arg-_15N_DbhS save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_Arg-_15N_DbhS save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_His_-_15N_DbhS save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_His_-_15N_DbhS save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_His_-_15N_DbhS save_ save_2D_1H-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_Asp_-_14N_DbhS save_ save_2D_1H-15N_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_Met_-_15N_DbhS save_ save_2D_1H-15N_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_Arg_Asn_Gly_Ser_-_15N_DbhS save_ save_2D_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $14N_Gly_15N_DbhS save_ save_2D_1H-15N_HSQC_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C-15N-2H_DbhS save_ save_3D_HNCO_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13CLeu_15N-2H_DbhS save_ ####################### # Sample conditions # ####################### save_35C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_50C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 323 . K stop_ save_ save_45C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 318 . K stop_ save_ save_55C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 328 . K stop_ save_ save_65C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 338 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_2_2-dimethyl-2-silapentane-sulfonic_acid _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Dbh_35C_Chemical_Shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $15N_DbhS $13C-15N-2H_DbhS $14N_His_-_15N_DbhS stop_ _Sample_conditions_label $35C _Chem_shift_reference_set_label $2_2-dimethyl-2-silapentane-sulfonic_acid _Mol_system_component_name 'DbhS C31S' _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 2 8 ILE H H 8.349 0.006 1 2 2 8 ILE CA C 61.859 0.000 1 3 2 8 ILE N N 120.228 0.038 1 4 3 9 VAL H H 8.378 0.000 1 5 3 9 VAL CA C 59.915 0.000 1 6 3 9 VAL N N 126.351 0.000 1 7 4 10 ILE H H 9.064 0.001 1 8 4 10 ILE CA C 60.393 0.000 1 9 4 10 ILE N N 128.876 0.026 1 10 5 11 PHE H H 8.274 0.000 1 11 5 11 PHE N N 126.808 0.000 1 12 6 12 VAL CA C 60.562 0.053 1 13 7 13 ASP H H 8.419 0.023 1 14 7 13 ASP CA C 50.676 0.029 1 15 7 13 ASP N N 125.213 0.148 1 16 8 14 PHE H H 8.365 0.023 1 17 8 14 PHE CA C 53.518 0.000 1 18 8 14 PHE N N 125.096 0.104 1 19 9 15 ASP H H 7.437 0.006 1 20 9 15 ASP CA C 55.549 0.000 1 21 9 15 ASP N N 122.801 0.124 1 22 10 16 TYR H H 8.872 0.004 1 23 10 16 TYR CA C 56.336 0.010 1 24 10 16 TYR N N 121.525 0.003 1 25 11 17 PHE H H 8.019 0.001 1 26 11 17 PHE CA C 61.571 0.006 1 27 11 17 PHE N N 117.874 0.022 1 28 12 18 PHE H H 8.777 0.009 1 29 12 18 PHE CA C 56.697 0.013 1 30 12 18 PHE N N 114.325 0.111 1 31 13 19 ALA H H 6.868 0.002 1 32 13 19 ALA CA C 53.698 0.041 1 33 13 19 ALA N N 114.091 0.075 1 34 14 20 GLN H H 8.222 0.008 1 35 14 20 GLN CA C 59.729 0.023 1 36 14 20 GLN N N 118.925 0.030 1 37 15 21 VAL H H 8.131 0.004 1 38 15 21 VAL CA C 66.284 0.029 1 39 15 21 VAL N N 117.541 0.059 1 40 16 22 GLU H H 7.116 0.006 1 41 16 22 GLU N N 115.232 0.029 1 42 17 23 GLU H H 7.910 0.002 1 43 17 23 GLU CA C 58.898 0.010 1 44 17 23 GLU N N 119.115 0.023 1 45 18 24 VAL H H 8.120 0.002 1 46 18 24 VAL CA C 65.394 0.072 1 47 18 24 VAL N N 119.437 0.052 1 48 19 25 LEU H H 8.036 0.002 1 49 19 25 LEU CA C 55.816 0.011 1 50 19 25 LEU N N 117.617 0.067 1 51 20 26 ASN H H 7.545 0.005 1 52 20 26 ASN CA C 50.438 0.000 1 53 20 26 ASN N N 116.272 0.019 1 54 21 27 PRO CA C 64.345 0.053 1 55 22 28 GLN H H 8.957 0.010 1 56 22 28 GLN CA C 57.305 0.061 1 57 22 28 GLN N N 118.828 0.091 1 58 23 29 TYR H H 8.545 0.005 1 59 23 29 TYR CA C 54.411 0.013 1 60 23 29 TYR N N 120.008 0.047 1 61 24 30 LYS H H 7.352 0.001 1 62 24 30 LYS CA C 58.079 0.014 1 63 24 30 LYS N N 117.817 0.051 1 64 25 31 GLY H H 9.310 0.013 1 65 25 31 GLY CA C 44.786 0.001 1 66 25 31 GLY N N 114.132 0.055 1 67 26 32 LYS H H 7.963 0.001 1 68 26 32 LYS N N 120.827 0.036 1 69 27 33 PRO CA C 62.598 0.006 1 70 28 34 LEU H H 8.141 0.005 1 71 28 34 LEU CA C 54.191 0.010 1 72 28 34 LEU N N 128.353 0.038 1 73 29 35 VAL H H 9.002 0.001 1 74 29 35 VAL CA C 60.506 0.007 1 75 29 35 VAL N N 126.469 0.033 1 76 30 36 VAL H H 8.696 0.009 1 77 30 36 VAL CA C 60.750 0.031 1 78 30 36 VAL N N 127.165 0.045 1 79 31 37 SER H H 9.433 0.003 1 80 31 37 SER CA C 57.531 0.015 1 81 31 37 SER N N 125.492 0.021 1 82 32 38 VAL H H 8.927 0.001 1 83 32 38 VAL CA C 60.345 0.000 1 84 32 38 VAL N N 121.175 0.036 1 85 33 39 TYR H H 9.067 0.000 1 86 33 39 TYR N N 124.032 0.000 1 87 41 47 GLY CA C 44.822 0.017 1 88 42 48 ALA H H 8.686 0.005 1 89 42 48 ALA CA C 50.197 0.057 1 90 42 48 ALA N N 124.129 0.043 1 91 43 49 VAL H H 8.745 0.004 1 92 43 49 VAL CA C 63.351 0.027 1 93 43 49 VAL N N 120.253 0.043 1 94 44 50 ALA H H 9.945 0.003 1 95 44 50 ALA CA C 53.585 0.026 1 96 44 50 ALA N N 133.652 0.000 1 97 45 51 THR H H 7.739 0.008 1 98 45 51 THR CA C 61.400 0.002 1 99 45 51 THR N N 109.379 0.080 1 100 46 52 ALA H H 8.672 0.018 1 101 46 52 ALA CA C 49.369 0.042 1 102 46 52 ALA N N 127.805 0.060 1 103 47 53 ASN H H 8.360 0.000 1 104 47 53 ASN CA C 50.493 0.053 1 105 47 53 ASN N N 119.049 0.058 1 106 48 54 TYR H H 7.847 0.005 1 107 48 54 TYR CA C 62.290 0.007 1 108 48 54 TYR N N 119.189 0.009 1 109 49 55 GLU H H 8.795 0.018 1 110 49 55 GLU CA C 60.096 0.007 1 111 49 55 GLU N N 118.858 0.061 1 112 50 56 ALA H H 7.761 0.002 1 113 50 56 ALA CA C 54.234 0.033 1 114 50 56 ALA N N 119.626 0.023 1 115 51 57 ARG H H 8.622 0.003 1 116 51 57 ARG N N 121.104 0.022 1 117 52 58 LYS H H 8.045 0.002 1 118 52 58 LYS N N 120.945 0.098 1 119 53 59 LEU H H 6.938 0.003 1 120 53 59 LEU CA C 54.873 0.012 1 121 53 59 LEU N N 116.393 0.041 1 122 54 60 GLY H H 7.609 0.006 1 123 54 60 GLY CA C 44.016 0.020 1 124 54 60 GLY N N 103.186 0.052 1 125 55 61 VAL H H 7.315 0.008 1 126 55 61 VAL CA C 63.652 0.012 1 127 55 61 VAL N N 119.952 0.029 1 128 56 62 LYS H H 7.044 0.000 1 129 56 62 LYS CA C 53.661 0.000 1 130 56 62 LYS N N 123.903 0.044 1 131 57 63 ALA CA C 53.267 0.000 1 132 58 64 GLY H H 9.005 0.000 1 133 58 64 GLY CA C 44.643 0.000 1 134 58 64 GLY N N 111.260 0.073 1 135 59 65 MET H H 7.623 0.001 1 136 59 65 MET CA C 54.185 0.000 1 137 59 65 MET N N 122.099 0.015 1 138 61 67 ILE H H 8.405 0.005 1 139 61 67 ILE N N 128.063 0.016 1 140 62 68 ILE H H 8.355 0.001 1 141 62 68 ILE CA C 63.417 0.008 1 142 62 68 ILE N N 117.193 0.030 1 143 63 69 LYS H H 6.716 0.002 1 144 63 69 LYS CA C 57.136 0.032 1 145 63 69 LYS N N 119.799 0.059 1 146 64 70 ALA H H 7.995 0.003 1 147 64 70 ALA CA C 55.173 0.015 1 148 64 70 ALA N N 123.454 0.031 1 149 65 71 MET H H 8.403 0.004 1 150 65 71 MET CA C 58.251 0.000 1 151 65 71 MET N N 114.112 0.081 1 152 66 72 GLN H H 7.233 0.003 1 153 66 72 GLN CA C 57.585 0.000 1 154 66 72 GLN N N 116.312 0.046 1 155 67 73 ILE H H 7.365 0.000 1 156 67 73 ILE CA C 62.358 0.008 1 157 67 73 ILE N N 115.284 0.005 1 158 68 74 ALA H H 8.701 0.001 1 159 68 74 ALA CA C 49.245 0.000 1 160 68 74 ALA N N 122.475 0.030 1 161 70 76 SER CA C 57.307 0.000 1 162 71 77 ALA H H 7.043 0.002 1 163 71 77 ALA CA C 51.207 0.026 1 164 71 77 ALA N N 122.570 0.020 1 165 72 78 ILE H H 8.038 0.001 1 166 72 78 ILE CA C 59.981 0.006 1 167 72 78 ILE N N 120.604 0.009 1 168 73 79 TYR H H 8.380 0.003 1 169 73 79 TYR CA C 57.052 0.021 1 170 73 79 TYR N N 126.860 0.048 1 171 74 80 VAL H H 8.903 0.006 1 172 74 80 VAL CA C 57.012 0.000 1 173 74 80 VAL N N 119.626 0.033 1 174 75 81 PRO CA C 61.411 0.000 1 175 76 82 MET H H 8.239 0.002 1 176 76 82 MET CA C 56.583 0.016 1 177 76 82 MET N N 119.106 0.044 1 178 77 83 ARG H H 7.421 0.011 1 179 77 83 ARG CA C 53.431 0.019 1 180 77 83 ARG N N 127.385 0.015 1 181 78 84 LYS H H 8.190 0.001 1 182 78 84 LYS CA C 60.968 0.000 1 183 78 84 LYS N N 121.595 0.012 1 184 79 85 PRO CA C 65.726 0.036 1 185 80 86 ILE H H 6.826 0.005 1 186 80 86 ILE CA C 62.575 0.000 1 187 80 86 ILE N N 117.157 0.036 1 188 81 87 TYR H H 6.876 0.003 1 189 81 87 TYR CA C 57.318 0.026 1 190 81 87 TYR N N 122.193 0.032 1 191 82 88 GLU H H 8.959 0.004 1 192 82 88 GLU CA C 59.496 0.007 1 193 82 88 GLU N N 119.054 0.122 1 194 83 89 ALA H H 7.693 0.004 1 195 83 89 ALA CA C 55.132 0.028 1 196 83 89 ALA N N 122.529 0.010 1 197 84 90 PHE H H 8.236 0.005 1 198 84 90 PHE CA C 61.222 0.037 1 199 84 90 PHE N N 118.754 0.057 1 200 85 91 SER H H 8.908 0.003 1 201 85 91 SER CA C 61.322 0.023 1 202 85 91 SER N N 111.903 0.045 1 203 86 92 ASN H H 8.801 0.006 1 204 86 92 ASN CA C 56.444 0.024 1 205 86 92 ASN N N 116.470 0.090 1 206 87 93 ARG H H 7.723 0.002 1 207 87 93 ARG CA C 60.353 0.042 1 208 87 93 ARG N N 117.667 0.037 1 209 88 94 ILE H H 8.079 0.005 1 210 88 94 ILE CA C 65.472 0.028 1 211 88 94 ILE N N 121.090 0.061 1 212 89 95 MET H H 9.427 0.005 1 213 89 95 MET CA C 57.799 0.027 1 214 89 95 MET N N 118.622 0.042 1 215 90 96 ASN H H 7.853 0.002 1 216 90 96 ASN CA C 55.905 0.008 1 217 90 96 ASN N N 116.412 0.070 1 218 91 97 LEU H H 7.590 0.002 1 219 91 97 LEU CA C 57.788 0.024 1 220 91 97 LEU N N 122.049 0.013 1 221 92 98 LEU H H 8.170 0.005 1 222 92 98 LEU CA C 57.181 0.013 1 223 92 98 LEU N N 117.182 0.037 1 224 93 99 ASN H H 7.876 0.004 1 225 93 99 ASN CA C 55.990 0.008 1 226 93 99 ASN N N 115.324 0.012 1 227 94 100 LYS H H 7.224 0.001 1 228 94 100 LYS CA C 57.278 0.035 1 229 94 100 LYS N N 114.343 0.022 1 230 95 101 HIS H H 7.407 0.010 1 231 95 101 HIS CA C 56.173 0.015 1 232 95 101 HIS N N 116.706 0.048 1 233 96 102 ALA H H 7.072 0.003 1 234 96 102 ALA CA C 50.746 0.018 1 235 96 102 ALA N N 116.638 0.054 1 236 97 103 ASP H H 8.845 0.001 1 237 97 103 ASP CA C 56.674 0.012 1 238 97 103 ASP N N 121.098 0.020 1 239 98 104 LYS H H 7.535 0.003 1 240 98 104 LYS CA C 54.985 0.033 1 241 98 104 LYS N N 114.850 0.097 1 242 99 105 ILE H H 8.635 0.002 1 243 99 105 ILE CA C 58.614 0.004 1 244 99 105 ILE N N 122.064 0.018 1 245 100 106 GLU H H 9.338 0.011 1 246 100 106 GLU CA C 54.187 0.029 1 247 100 106 GLU N N 128.621 0.130 1 248 101 107 VAL H H 8.863 0.001 1 249 101 107 VAL CA C 63.054 0.011 1 250 101 107 VAL N N 128.948 0.052 1 251 102 108 ALA H H 8.298 0.004 1 252 102 108 ALA CA C 53.097 0.064 1 253 102 108 ALA N N 133.133 0.064 1 254 103 109 SER H H 8.508 0.002 1 255 103 109 SER CA C 56.566 0.000 1 256 103 109 SER N N 112.467 0.036 1 257 104 110 ILE CA C 62.650 0.041 1 258 105 111 ASP H H 8.018 0.007 1 259 105 111 ASP CA C 50.493 0.018 1 260 105 111 ASP N N 116.302 0.050 1 261 106 112 GLU H H 6.436 0.006 1 262 106 112 GLU CA C 54.391 0.006 1 263 106 112 GLU N N 113.689 0.089 1 264 107 113 ALA H H 8.187 0.008 1 265 107 113 ALA CA C 50.635 0.089 1 266 107 113 ALA N N 121.877 0.073 1 267 108 114 TYR H H 9.054 0.012 1 268 108 114 TYR CA C 56.742 0.000 1 269 108 114 TYR N N 115.993 0.056 1 270 109 115 LEU H H 10.143 0.000 1 271 109 115 LEU CA C 53.912 0.000 1 272 109 115 LEU N N 124.529 0.000 1 273 110 116 ASP H H 8.690 0.012 1 274 110 116 ASP CA C 53.285 0.103 1 275 110 116 ASP N N 123.528 0.026 1 276 111 117 VAL H H 8.294 0.005 1 277 111 117 VAL N N 118.255 0.028 1 278 113 119 ASN CA C 55.667 0.000 1 279 114 120 LYS H H 9.191 0.019 1 280 114 120 LYS CA C 57.899 0.040 1 281 114 120 LYS N N 126.708 0.061 1 282 115 121 VAL H H 7.629 0.003 1 283 115 121 VAL CA C 59.297 0.015 1 284 115 121 VAL N N 106.600 0.075 1 285 116 122 GLU H H 8.194 0.000 1 286 116 122 GLU CA C 56.665 0.011 1 287 116 122 GLU N N 122.018 0.018 1 288 117 123 GLY H H 8.799 0.001 1 289 117 123 GLY CA C 45.853 0.066 1 290 117 123 GLY N N 103.175 0.050 1 291 118 124 ASN H H 7.560 0.006 1 292 118 124 ASN CA C 52.277 0.000 1 293 118 124 ASN N N 119.757 0.063 1 294 119 125 PHE CA C 62.757 0.012 1 295 120 126 GLU H H 8.153 0.001 1 296 120 126 GLU CA C 59.114 0.014 1 297 120 126 GLU N N 116.282 0.015 1 298 121 127 ASN H H 8.031 0.005 1 299 121 127 ASN CA C 54.575 0.019 1 300 121 127 ASN N N 119.168 0.038 1 301 122 128 GLY H H 8.284 0.001 1 302 122 128 GLY CA C 47.212 0.000 1 303 122 128 GLY N N 111.571 0.054 1 304 123 129 ILE H H 7.788 0.004 1 305 123 129 ILE CA C 65.542 0.020 1 306 123 129 ILE N N 122.176 0.045 1 307 124 130 GLU H H 7.404 0.002 1 308 124 130 GLU CA C 58.515 0.014 1 309 124 130 GLU N N 117.848 0.035 1 310 125 131 LEU H H 8.007 0.000 1 311 125 131 LEU CA C 57.174 0.000 1 312 125 131 LEU N N 121.494 0.048 1 313 126 132 ALA H H 7.979 0.000 1 314 126 132 ALA CA C 55.217 0.003 1 315 126 132 ALA N N 121.821 0.000 1 316 127 133 ARG H H 7.921 0.001 1 317 127 133 ARG CA C 59.703 0.013 1 318 127 133 ARG N N 116.373 0.049 1 319 128 134 LYS H H 8.037 0.002 1 320 128 134 LYS CA C 59.105 0.000 1 321 128 134 LYS N N 121.656 0.051 1 322 129 135 ILE H H 8.653 0.000 1 323 129 135 ILE CA C 65.316 0.000 1 324 129 135 ILE N N 121.614 0.000 1 325 130 136 LYS H H 7.791 0.006 1 326 130 136 LYS CA C 59.966 0.016 1 327 130 136 LYS N N 118.193 0.049 1 328 131 137 GLN H H 7.871 0.005 1 329 131 137 GLN CA C 58.275 0.009 1 330 131 137 GLN N N 119.063 0.051 1 331 132 138 GLU H H 8.590 0.000 1 332 132 138 GLU CA C 59.235 0.000 1 333 132 138 GLU N N 121.836 0.026 1 334 133 139 ILE H H 8.161 0.002 1 335 133 139 ILE CA C 65.664 0.026 1 336 133 139 ILE N N 117.927 0.158 1 337 134 140 LEU H H 7.476 0.004 1 338 134 140 LEU CA C 57.800 0.067 1 339 134 140 LEU N N 120.911 0.087 1 340 135 141 GLU H H 8.652 0.001 1 341 135 141 GLU CA C 59.038 0.032 1 342 135 141 GLU N N 119.252 0.021 1 343 136 142 LYS H H 8.613 0.004 1 344 136 142 LYS CA C 58.232 0.007 1 345 136 142 LYS N N 115.313 0.014 1 346 137 143 GLU H H 8.046 0.008 1 347 137 143 GLU CA C 54.392 0.019 1 348 137 143 GLU N N 114.273 0.030 1 349 138 144 LYS H H 7.590 0.004 1 350 138 144 LYS N N 111.877 0.052 1 351 139 145 ILE H H 6.576 0.001 1 352 139 145 ILE CA C 56.766 0.058 1 353 139 145 ILE N N 114.661 0.024 1 354 140 146 THR H H 10.164 0.021 1 355 140 146 THR CA C 61.317 0.010 1 356 140 146 THR N N 118.699 0.046 1 357 141 147 VAL H H 7.349 0.005 1 358 141 147 VAL CA C 57.803 0.011 1 359 141 147 VAL N N 112.949 0.122 1 360 142 148 THR H H 9.031 0.002 1 361 142 148 THR CA C 62.182 0.027 1 362 142 148 THR N N 119.056 0.025 1 363 143 149 VAL H H 7.856 0.009 1 364 143 149 VAL CA C 57.677 0.000 1 365 143 149 VAL N N 121.299 0.098 1 366 144 150 GLY H H 9.299 0.000 1 367 144 150 GLY CA C 43.464 0.000 1 368 144 150 GLY N N 111.880 0.000 1 369 145 151 VAL H H 8.797 0.005 1 370 145 151 VAL CA C 60.142 0.009 1 371 145 151 VAL N N 124.906 0.057 1 372 146 152 ALA H H 9.231 0.000 1 373 146 152 ALA CA C 50.728 0.000 1 374 146 152 ALA N N 126.389 0.054 1 375 148 154 ASN CA C 54.169 0.025 1 376 149 155 LYS H H 8.187 0.001 1 377 149 155 LYS CA C 60.147 0.164 1 378 149 155 LYS N N 119.395 0.056 1 379 150 156 ILE H H 7.451 0.003 1 380 150 156 ILE CA C 62.508 0.107 1 381 150 156 ILE N N 118.124 0.108 1 382 151 157 LEU H H 8.064 0.004 1 383 151 157 LEU CA C 56.782 0.000 1 384 151 157 LEU N N 117.568 0.058 1 385 152 158 ALA H H 7.600 0.001 1 386 152 158 ALA CA C 55.052 0.065 1 387 152 158 ALA N N 120.826 0.018 1 388 153 159 LYS H H 7.354 0.000 1 389 153 159 LYS CA C 58.313 0.092 1 390 153 159 LYS N N 117.899 0.017 1 391 154 160 ILE H H 7.989 0.008 1 392 154 160 ILE CA C 65.154 0.000 1 393 154 160 ILE N N 117.835 0.016 1 394 155 161 ILE H H 8.367 0.000 1 395 155 161 ILE CA C 59.669 0.024 1 396 155 161 ILE N N 117.371 0.000 1 397 156 162 ALA H H 7.790 0.004 1 398 156 162 ALA CA C 55.390 0.090 1 399 156 162 ALA N N 128.406 0.052 1 400 157 163 ASP H H 8.544 0.014 1 401 157 163 ASP CA C 57.828 0.054 1 402 157 163 ASP N N 119.922 0.056 1 403 158 164 LYS H H 7.756 0.008 1 404 158 164 LYS CA C 57.299 0.083 1 405 158 164 LYS N N 115.828 0.031 1 406 159 165 SER H H 7.844 0.000 1 407 159 165 SER CA C 58.217 0.023 1 408 159 165 SER N N 114.012 0.071 1 409 160 166 LYS H H 7.082 0.002 1 410 160 166 LYS N N 120.979 0.066 1 411 161 167 PRO CA C 61.847 0.024 1 412 162 168 ASN H H 9.940 0.020 1 413 162 168 ASN CA C 52.270 0.035 1 414 162 168 ASN N N 119.653 0.026 1 415 163 169 GLY H H 8.227 0.011 1 416 163 169 GLY CA C 44.599 0.020 1 417 163 169 GLY N N 106.059 0.035 1 418 164 170 LEU H H 8.535 0.001 1 419 164 170 LEU CA C 55.232 0.026 1 420 164 170 LEU N N 123.921 0.093 1 421 165 171 GLY H H 9.318 0.001 1 422 165 171 GLY CA C 45.327 0.013 1 423 166 172 VAL H H 8.498 0.003 1 424 166 172 VAL CA C 60.120 0.004 1 425 166 172 VAL N N 122.594 0.055 1 426 167 173 ILE H H 8.639 0.001 1 427 167 173 ILE CA C 59.772 0.010 1 428 167 173 ILE N N 127.087 0.060 1 429 168 174 ARG H H 8.457 0.003 1 430 168 174 ARG CA C 54.083 0.000 1 431 168 174 ARG N N 123.440 0.063 1 432 170 176 THR CA C 62.564 0.039 1 433 171 177 GLU H H 7.843 0.004 1 434 171 177 GLU CA C 55.514 0.021 1 435 171 177 GLU N N 120.206 0.076 1 436 172 178 VAL H H 6.944 0.002 1 437 172 178 VAL CA C 66.926 0.055 1 438 172 178 VAL N N 119.472 0.086 1 439 173 179 GLN H H 8.591 0.001 1 440 173 179 GLN CA C 59.127 0.021 1 441 173 179 GLN N N 118.913 0.071 1 442 174 180 ASP H H 8.283 0.003 1 443 174 180 ASP CA C 57.004 0.013 1 444 174 180 ASP N N 118.511 0.084 1 445 175 181 PHE H H 7.980 0.004 1 446 175 181 PHE CA C 61.211 0.007 1 447 175 181 PHE N N 120.622 0.009 1 448 176 182 LEU H H 8.810 0.000 1 449 176 182 LEU CA C 57.312 0.050 1 450 176 182 LEU N N 118.725 0.002 1 451 177 183 ASN H H 7.942 0.001 1 452 177 183 ASN CA C 54.856 0.025 1 453 177 183 ASN N N 114.807 0.036 1 454 178 184 GLU H H 7.055 0.004 1 455 178 184 GLU CA C 54.820 0.022 1 456 178 184 GLU N N 114.695 0.059 1 457 179 185 LEU H H 7.064 0.002 1 458 179 185 LEU CA C 55.302 0.029 1 459 179 185 LEU N N 122.533 0.008 1 460 180 186 ASP H H 9.122 0.006 1 461 180 186 ASP CA C 54.175 0.004 1 462 180 186 ASP N N 126.676 0.043 1 463 181 187 ILE H H 8.227 0.001 1 464 181 187 ILE CA C 61.417 0.014 1 465 181 187 ILE N N 120.802 0.052 1 466 182 188 ASP H H 8.288 0.005 1 467 182 188 ASP CA C 54.465 0.045 1 468 182 188 ASP N N 114.248 0.054 1 469 183 189 GLU H H 7.564 0.009 1 470 183 189 GLU CA C 55.645 0.027 1 471 183 189 GLU N N 117.224 0.047 1 472 184 190 ILE H H 7.293 0.005 1 473 184 190 ILE CA C 57.863 0.000 1 474 184 190 ILE N N 120.380 0.086 1 475 186 192 GLY CA C 44.860 0.071 1 476 187 193 ILE H H 7.504 0.003 1 477 187 193 ILE CA C 59.419 0.002 1 478 187 193 ILE N N 120.386 0.079 1 479 188 194 GLY H H 8.377 0.002 1 480 188 194 GLY CA C 44.395 0.000 1 481 188 194 GLY N N 110.746 0.101 1 482 190 196 VAL CA C 66.047 0.025 1 483 191 197 LEU H H 8.210 0.001 1 484 191 197 LEU CA C 56.887 0.033 1 485 191 197 LEU N N 121.260 0.028 1 486 192 198 ALA H H 8.513 0.003 1 487 192 198 ALA CA C 55.429 0.008 1 488 192 198 ALA N N 120.120 0.025 1 489 193 199 ARG H H 7.836 0.003 1 490 193 199 ARG CA C 58.755 0.011 1 491 193 199 ARG N N 117.143 0.052 1 492 194 200 ARG H H 7.746 0.003 1 493 194 200 ARG CA C 58.427 0.035 1 494 194 200 ARG N N 119.561 0.044 1 495 195 201 LEU H H 8.434 0.005 1 496 195 201 LEU CA C 57.716 0.036 1 497 195 201 LEU N N 119.062 0.012 1 498 196 202 ASN H H 8.736 0.004 1 499 196 202 ASN CA C 56.163 0.002 1 500 196 202 ASN N N 120.502 0.083 1 501 197 203 GLU H H 8.039 0.002 1 502 197 203 GLU CA C 58.688 0.000 1 503 197 203 GLU N N 121.012 0.061 1 504 198 204 LEU H H 7.362 0.003 1 505 198 204 LEU CA C 54.168 0.020 1 506 198 204 LEU N N 118.910 0.023 1 507 199 205 GLY H H 7.896 0.003 1 508 199 205 GLY CA C 44.747 0.020 1 509 199 205 GLY N N 106.473 0.108 1 510 200 206 ILE H H 7.914 0.001 1 511 200 206 ILE CA C 60.114 0.041 1 512 200 206 ILE N N 122.034 0.058 1 513 201 207 GLN H H 9.011 0.004 1 514 201 207 GLN CA C 56.312 0.056 1 515 201 207 GLN N N 126.441 0.024 1 516 202 208 LYS H H 8.577 0.005 1 517 202 208 LYS CA C 53.182 0.085 1 518 202 208 LYS N N 120.559 0.026 1 519 203 209 LEU H H 8.540 0.002 1 520 203 209 LEU N N 123.236 0.047 1 521 204 210 ARG H H 8.471 0.002 1 522 204 210 ARG CA C 58.207 0.022 1 523 204 210 ARG N N 112.882 0.015 1 524 205 211 ASP H H 7.959 0.003 1 525 205 211 ASP CA C 56.454 0.047 1 526 205 211 ASP N N 120.711 0.004 1 527 206 212 ILE H H 7.939 0.002 1 528 206 212 ILE CA C 62.510 0.012 1 529 206 212 ILE N N 117.228 0.028 1 530 207 213 LEU H H 7.188 0.001 1 531 207 213 LEU CA C 55.822 0.000 1 532 207 213 LEU N N 115.841 0.022 1 533 211 217 TYR CA C 61.922 0.018 1 534 212 218 ASN H H 8.328 0.004 1 535 212 218 ASN CA C 56.213 0.003 1 536 212 218 ASN N N 115.741 0.029 1 537 213 219 GLU H H 7.684 0.004 1 538 213 219 GLU CA C 58.204 0.033 1 539 213 219 GLU N N 118.804 0.041 1 540 214 220 LEU H H 7.555 0.002 1 541 214 220 LEU CA C 57.509 0.021 1 542 214 220 LEU N N 119.743 0.056 1 543 215 221 GLU H H 8.372 0.002 1 544 215 221 GLU CA C 58.652 0.084 1 545 215 221 GLU N N 117.665 0.040 1 546 216 222 LYS H H 7.309 0.008 1 547 216 222 LYS CA C 58.488 0.044 1 548 216 222 LYS N N 117.657 0.078 1 549 217 223 ILE H H 7.443 0.001 1 550 217 223 ILE CA C 62.254 0.004 1 551 217 223 ILE N N 116.721 0.021 1 552 218 224 THR H H 8.430 0.005 1 553 218 224 THR N N 106.504 0.077 1 554 219 225 GLY H H 8.202 0.006 1 555 219 225 GLY CA C 44.506 0.000 1 556 219 225 GLY N N 112.918 0.027 1 557 222 228 LYS CA C 58.361 0.025 1 558 222 228 LYS N N 117.431 0.096 1 559 223 229 ALA H H 7.635 0.005 1 560 223 229 ALA CA C 55.691 0.006 1 561 223 229 ALA N N 122.209 0.034 1 562 224 230 LEU H H 7.885 0.003 1 563 224 230 LEU CA C 57.404 0.044 1 564 224 230 LEU N N 117.316 0.050 1 565 225 231 TYR H H 7.589 0.002 1 566 225 231 TYR CA C 59.313 0.011 1 567 225 231 TYR N N 119.830 0.040 1 568 226 232 LEU H H 8.094 0.002 1 569 226 232 LEU CA C 57.434 0.000 1 570 226 232 LEU N N 117.933 0.073 1 571 227 233 LEU CA C 57.992 0.060 1 572 228 234 LYS H H 8.359 0.002 1 573 228 234 LYS CA C 58.061 1.295 1 574 228 234 LYS N N 117.342 0.038 1 575 229 235 LEU H H 8.176 0.001 1 576 229 235 LEU CA C 57.661 0.000 1 577 229 235 LEU N N 120.626 0.024 1 578 230 236 ALA H H 8.398 0.000 1 579 230 236 ALA CA C 54.471 0.048 1 580 230 236 ALA N N 118.994 0.003 1 581 231 237 GLN H H 7.711 0.008 1 582 231 237 GLN CA C 55.035 0.033 1 583 231 237 GLN N N 112.663 0.077 1 584 232 238 ASN H H 8.221 0.002 1 585 232 238 ASN CA C 53.498 0.000 1 586 232 238 ASN N N 117.782 0.033 1 587 249 255 TYR CA C 57.054 0.010 1 588 250 256 LEU H H 8.152 0.001 1 589 250 256 LEU CA C 54.109 0.074 1 590 250 256 LEU N N 122.191 0.031 1 591 251 257 THR H H 8.764 0.004 1 592 251 257 THR CA C 62.986 0.017 1 593 251 257 THR N N 120.666 0.044 1 594 252 258 LEU H H 8.034 0.004 1 595 252 258 LEU CA C 52.548 0.000 1 596 252 258 LEU N N 127.487 0.047 1 597 253 259 PRO CA C 64.014 0.017 1 598 254 260 TYR H H 6.758 0.005 1 599 254 260 TYR CA C 54.459 0.009 1 600 254 260 TYR N N 111.635 0.030 1 601 255 261 ASN H H 8.459 0.002 1 602 255 261 ASN CA C 52.786 0.025 1 603 255 261 ASN N N 117.968 0.039 1 604 256 262 THR H H 8.381 0.001 1 605 256 262 THR CA C 61.022 0.000 1 606 256 262 THR N N 118.036 0.071 1 607 257 263 ARG CA C 55.192 0.060 1 608 258 264 ASP H H 8.726 0.012 1 609 258 264 ASP CA C 53.426 0.054 1 610 258 264 ASP N N 122.458 0.088 1 611 259 265 VAL H H 8.751 0.007 1 612 259 265 VAL CA C 66.398 0.042 1 613 259 265 VAL N N 128.893 0.046 1 614 260 266 LYS H H 8.325 0.001 1 615 260 266 LYS CA C 58.876 0.014 1 616 260 266 LYS N N 117.235 0.012 1 617 261 267 VAL H H 7.262 0.003 1 618 261 267 VAL CA C 63.777 0.022 1 619 261 267 VAL N N 118.149 0.059 1 620 262 268 ILE H H 7.677 0.004 1 621 262 268 ILE CA C 64.370 0.028 1 622 262 268 ILE N N 117.380 0.040 1 623 263 269 LEU H H 8.688 0.002 1 624 263 269 LEU CA C 59.721 0.000 1 625 263 269 LEU N N 120.118 0.020 1 626 264 270 PRO CA C 65.937 0.023 1 627 265 271 TYR H H 7.382 0.003 1 628 265 271 TYR CA C 61.411 0.015 1 629 265 271 TYR N N 115.974 0.076 1 630 266 272 LEU H H 8.054 0.001 1 631 266 272 LEU CA C 57.405 0.009 1 632 266 272 LEU N N 121.867 0.079 1 633 267 273 LYS H H 8.745 0.001 1 634 267 273 LYS CA C 60.486 0.004 1 635 267 273 LYS N N 117.078 0.058 1 636 268 274 LYS H H 7.412 0.004 1 637 268 274 LYS CA C 59.580 0.028 1 638 268 274 LYS N N 119.269 0.031 1 639 269 275 ALA H H 8.254 0.004 1 640 269 275 ALA CA C 54.949 0.000 1 641 269 275 ALA N N 122.138 0.042 1 642 270 276 ILE H H 8.397 0.000 1 643 270 276 ILE CA C 65.402 0.036 1 644 270 276 ILE N N 119.048 0.000 1 645 271 277 ASN H H 8.731 0.004 1 646 271 277 ASN CA C 56.458 0.011 1 647 271 277 ASN N N 120.226 0.025 1 648 272 278 GLU H H 8.361 0.002 1 649 272 278 GLU CA C 58.943 0.012 1 650 272 278 GLU N N 118.693 0.010 1 651 273 279 ALA H H 8.386 0.007 1 652 273 279 ALA CA C 54.803 0.021 1 653 273 279 ALA N N 121.994 0.083 1 654 274 280 TYR H H 8.962 0.004 1 655 274 280 TYR CA C 61.861 0.005 1 656 274 280 TYR N N 118.308 0.034 1 657 275 281 ASN H H 7.745 0.006 1 658 275 281 ASN N N 116.188 0.067 1 659 276 282 LYS H H 7.389 0.000 1 660 276 282 LYS CA C 55.600 0.028 1 661 276 282 LYS N N 116.209 0.017 1 662 277 283 VAL H H 7.291 0.003 1 663 277 283 VAL CA C 60.586 0.000 1 664 277 283 VAL N N 114.621 0.116 1 665 278 284 ASN CA C 52.131 0.033 1 666 279 285 GLY H H 7.290 0.003 1 667 279 285 GLY CA C 44.478 0.062 1 668 279 285 GLY N N 106.529 0.061 1 669 280 286 ILE H H 8.246 0.008 1 670 280 286 ILE CA C 56.472 0.000 1 671 280 286 ILE N N 117.746 0.064 1 672 281 287 PRO CA C 62.274 0.000 1 673 282 288 MET H H 8.085 0.005 1 674 282 288 MET CA C 56.009 0.015 1 675 282 288 MET N N 115.080 0.063 1 676 283 289 ARG H H 8.023 0.003 1 677 283 289 ARG CA C 54.710 0.028 1 678 283 289 ARG N N 119.500 0.144 1 679 284 290 ILE H H 8.187 0.004 1 680 284 290 ILE CA C 58.697 0.031 1 681 284 290 ILE N N 123.214 0.037 1 682 285 291 THR H H 8.381 0.001 1 683 285 291 THR CA C 61.351 0.009 1 684 285 291 THR N N 122.090 0.023 1 685 286 292 VAL H H 8.794 0.002 1 686 286 292 VAL CA C 61.736 0.022 1 687 286 292 VAL N N 127.059 0.032 1 688 287 293 ILE H H 8.566 0.005 1 689 287 293 ILE CA C 60.119 0.000 1 690 287 293 ILE N N 127.026 0.122 1 691 288 294 ALA H H 9.393 0.004 1 692 288 294 ALA CA C 49.858 0.087 1 693 288 294 ALA N N 129.130 0.035 1 694 289 295 ILE H H 8.623 0.011 1 695 289 295 ILE CA C 59.109 0.072 1 696 289 295 ILE N N 122.912 0.066 1 697 290 296 MET H H 9.053 0.014 1 698 290 296 MET CA C 53.477 0.021 1 699 290 296 MET N N 123.942 0.052 1 700 291 297 GLU H H 8.462 0.007 1 701 291 297 GLU CA C 58.300 0.000 1 702 291 297 GLU N N 116.991 0.063 1 703 292 298 ASP H H 7.907 0.003 1 704 292 298 ASP CA C 52.712 0.087 1 705 292 298 ASP N N 118.534 0.078 1 706 293 299 LEU H H 8.287 0.001 1 707 293 299 LEU CA C 56.422 0.085 1 708 293 299 LEU N N 113.258 0.156 1 709 294 300 ASP H H 7.657 0.002 1 710 294 300 ASP CA C 53.739 0.022 1 711 294 300 ASP N N 119.405 0.063 1 712 295 301 ILE H H 8.019 0.003 1 713 295 301 ILE CA C 60.305 0.019 1 714 295 301 ILE N N 120.114 0.016 1 715 296 302 LEU H H 9.178 0.004 1 716 296 302 LEU CA C 53.256 0.026 1 717 296 302 LEU N N 129.370 0.025 1 718 297 303 SER H H 8.385 0.001 1 719 297 303 SER CA C 56.425 0.027 1 720 297 303 SER N N 113.915 0.012 1 721 298 304 LYS H H 8.564 0.004 1 722 298 304 LYS CA C 56.637 0.008 1 723 298 304 LYS N N 122.383 0.074 1 724 299 305 GLY H H 8.620 0.004 1 725 299 305 GLY CA C 44.999 0.196 1 726 299 305 GLY N N 114.117 0.074 1 727 300 306 LYS H H 8.591 0.002 1 728 300 306 LYS CA C 55.773 0.003 1 729 300 306 LYS N N 118.973 0.067 1 730 301 307 LYS H H 8.119 0.003 1 731 301 307 LYS CA C 53.910 0.022 1 732 301 307 LYS N N 124.550 0.020 1 733 302 308 PHE H H 9.192 0.008 1 734 302 308 PHE CA C 56.499 0.000 1 735 302 308 PHE N N 124.855 0.031 1 736 304 310 HIS CA C 53.717 0.028 1 737 305 311 GLY H H 8.338 0.002 1 738 305 311 GLY CA C 44.814 0.069 1 739 305 311 GLY N N 105.027 0.083 1 740 306 312 ILE H H 8.461 0.002 1 741 306 312 ILE CA C 59.112 0.028 1 742 306 312 ILE N N 122.935 0.049 1 743 307 313 SER H H 8.823 0.001 1 744 307 313 SER CA C 57.492 0.018 1 745 307 313 SER N N 126.315 0.035 1 746 308 314 ILE H H 8.739 0.004 1 747 308 314 ILE CA C 64.355 0.002 1 748 308 314 ILE N N 123.208 0.043 1 749 309 315 ASP H H 7.521 0.001 1 750 309 315 ASP CA C 56.294 0.041 1 751 309 315 ASP N N 116.092 0.038 1 752 310 316 ASN H H 7.312 0.001 1 753 310 316 ASN CA C 54.665 0.027 1 754 310 316 ASN N N 117.190 0.050 1 755 311 317 ALA H H 8.621 0.006 1 756 311 317 ALA CA C 55.239 0.008 1 757 311 317 ALA N N 125.369 0.041 1 758 312 318 TYR H H 7.510 0.005 1 759 312 318 TYR CA C 58.867 0.021 1 760 312 318 TYR N N 113.639 0.060 1 761 313 319 LYS H H 7.200 0.003 1 762 313 319 LYS CA C 58.445 0.013 1 763 313 319 LYS N N 119.454 0.058 1 764 314 320 VAL H H 8.344 0.004 1 765 314 320 VAL CA C 64.905 0.025 1 766 314 320 VAL N N 119.665 0.004 1 767 315 321 ALA H H 8.896 0.005 1 768 315 321 ALA CA C 54.511 0.033 1 769 315 321 ALA N N 119.618 0.018 1 770 316 322 GLU H H 7.627 0.001 1 771 316 322 GLU CA C 59.650 0.028 1 772 316 322 GLU N N 118.385 0.041 1 773 317 323 ASP H H 7.946 0.006 1 774 317 323 ASP CA C 57.501 0.037 1 775 317 323 ASP N N 120.033 0.073 1 776 318 324 LEU H H 8.414 0.003 1 777 318 324 LEU CA C 57.545 0.056 1 778 318 324 LEU N N 120.545 0.017 1 779 319 325 LEU H H 8.425 0.013 1 780 319 325 LEU CA C 57.632 0.063 1 781 319 325 LEU N N 119.064 0.094 1 782 320 326 ARG H H 8.482 0.002 1 783 320 326 ARG CA C 60.203 0.001 1 784 320 326 ARG N N 117.107 0.067 1 785 321 327 GLU H H 8.021 0.002 1 786 321 327 GLU CA C 59.384 0.003 1 787 321 327 GLU N N 118.587 0.038 1 788 322 328 LEU H H 8.335 0.008 1 789 322 328 LEU CA C 58.213 0.000 1 790 322 328 LEU N N 122.348 0.051 1 791 323 329 LEU H H 7.645 0.006 1 792 323 329 LEU CA C 55.579 0.025 1 793 323 329 LEU N N 115.884 0.035 1 794 324 330 VAL H H 7.556 0.012 1 795 324 330 VAL CA C 64.313 0.012 1 796 324 330 VAL N N 118.925 0.059 1 797 325 331 ARG H H 7.502 0.003 1 798 325 331 ARG CA C 57.868 0.030 1 799 325 331 ARG N N 120.171 0.040 1 800 326 332 ASP H H 7.910 0.007 1 801 326 332 ASP CA C 52.787 0.000 1 802 326 332 ASP N N 118.701 0.020 1 803 327 333 LYS CA C 56.570 0.000 1 804 328 334 ARG H H 8.358 0.002 1 805 328 334 ARG CA C 56.853 0.000 1 806 328 334 ARG N N 117.412 0.012 1 807 329 335 ARG H H 8.551 0.001 1 808 329 335 ARG CA C 56.981 0.015 1 809 329 335 ARG N N 119.114 0.062 1 810 330 336 ASN H H 9.019 0.005 1 811 330 336 ASN CA C 51.994 0.018 1 812 330 336 ASN N N 116.526 0.061 1 813 331 337 VAL H H 8.487 0.000 1 814 331 337 VAL CA C 62.867 0.020 1 815 331 337 VAL N N 122.770 0.060 1 816 332 338 ARG H H 9.229 0.008 1 817 332 338 ARG CA C 56.190 0.026 1 818 332 338 ARG N N 124.800 0.067 1 819 333 339 ARG H H 8.388 0.004 1 820 333 339 ARG CA C 53.730 0.028 1 821 333 339 ARG N N 116.221 0.020 1 822 334 340 ILE H H 8.966 0.001 1 823 334 340 ILE CA C 55.679 0.000 1 824 334 340 ILE N N 120.087 0.057 1 825 335 341 GLY H H 9.290 0.000 1 826 335 341 GLY CA C 44.852 0.056 1 827 335 341 GLY N N 113.156 0.000 1 828 336 342 VAL H H 8.316 0.005 1 829 336 342 VAL CA C 58.476 0.017 1 830 336 342 VAL N N 113.204 0.073 1 831 337 343 LYS H H 8.732 0.005 1 832 337 343 LYS CA C 54.555 0.039 1 833 337 343 LYS N N 123.029 0.034 1 834 338 344 LEU H H 9.002 0.003 1 835 338 344 LEU CA C 52.698 0.025 1 836 338 344 LEU N N 128.634 0.074 1 837 339 345 ASP H H 8.563 0.010 1 838 339 345 ASP CA C 52.937 0.000 1 839 339 345 ASP N N 120.640 0.051 1 stop_ save_ save_Dbh_35C_Chemical_Shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $15N_DbhS $13C-15N-2H_DbhS $14N_His_-_15N_DbhS stop_ _Sample_conditions_label $35C _Chem_shift_reference_set_label $2_2-dimethyl-2-silapentane-sulfonic_acid _Mol_system_component_name 'DbhS C31S' _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 97 103 ASP H H 8.894 0.008 1 2 97 103 ASP CA C 56.670 0.000 1 3 97 103 ASP N N 121.455 0.084 1 4 98 104 LYS H H 7.540 0.003 1 5 98 104 LYS CA C 55.298 0.000 1 6 98 104 LYS N N 115.549 0.086 1 7 100 106 GLU H H 9.253 0.001 1 8 100 106 GLU CA C 54.419 0.060 1 9 100 106 GLU N N 127.702 0.064 1 10 101 107 VAL H H 8.950 0.002 1 11 101 107 VAL CA C 63.038 0.062 1 12 101 107 VAL N N 128.743 0.070 1 13 102 108 ALA H H 8.351 0.002 1 14 102 108 ALA CA C 53.092 0.000 1 15 102 108 ALA N N 133.457 0.064 1 16 108 114 TYR H H 8.996 0.009 1 17 108 114 TYR CA C 57.008 0.000 1 18 108 114 TYR N N 115.902 0.038 1 19 109 115 LEU H H 10.111 0.000 1 20 109 115 LEU CA C 53.758 0.001 1 21 109 115 LEU N N 122.590 0.000 1 22 110 116 ASP H H 8.722 0.003 1 23 110 116 ASP CA C 53.232 0.000 1 24 110 116 ASP N N 122.674 0.007 1 stop_ save_ save_Dbh_50C_Chemical_Shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' stop_ loop_ _Sample_label $15N_DbhS $13C-15N-2H_DbhS $14N_Lys_15N_DbhS $14N_Arg-_15N_DbhS $14N_His_-_15N_DbhS $15N_Asp_-_14N_DbhS $14N_Met_-_15N_DbhS $14N_Arg_Asn_Gly_Ser_-_15N_DbhS $14N_Gly_15N_DbhS $13CLeu_15N-2H_DbhS stop_ _Sample_conditions_label $50C _Chem_shift_reference_set_label $2_2-dimethyl-2-silapentane-sulfonic_acid _Mol_system_component_name 'DbhS C31S' _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 2 8 ILE H H 8.297 0.019 1 2 2 8 ILE C C 173.164 0.039 1 3 2 8 ILE CA C 61.838 0.079 1 4 2 8 ILE CB C 38.448 0.000 1 5 2 8 ILE N N 120.204 0.040 1 6 3 9 VAL H H 8.352 0.016 1 7 3 9 VAL C C 176.619 0.000 1 8 3 9 VAL CA C 60.019 0.001 1 9 3 9 VAL CB C 33.171 0.000 1 10 3 9 VAL N N 126.308 0.052 1 11 4 10 ILE H H 8.969 0.007 1 12 4 10 ILE C C 175.905 0.017 1 13 4 10 ILE CA C 60.299 0.085 1 14 4 10 ILE CB C 38.299 0.000 1 15 4 10 ILE N N 128.433 0.117 1 16 5 11 PHE H H 8.149 0.009 1 17 5 11 PHE C C 174.982 0.000 1 18 5 11 PHE CA C 60.521 0.000 1 19 5 11 PHE N N 126.106 0.034 1 20 6 12 VAL C C 171.084 0.000 1 21 6 12 VAL CA C 60.310 0.018 1 22 7 13 ASP H H 8.372 0.016 1 23 7 13 ASP HA H 4.789 0.011 1 24 7 13 ASP C C 176.742 0.011 1 25 7 13 ASP CA C 50.828 0.007 1 26 7 13 ASP CB C 42.828 0.000 1 27 7 13 ASP N N 125.126 0.081 1 28 8 14 PHE H H 8.320 0.027 1 29 8 14 PHE C C 174.712 0.018 1 30 8 14 PHE CA C 53.483 0.042 1 31 8 14 PHE CB C 35.542 0.017 1 32 8 14 PHE N N 125.030 0.086 1 33 9 15 ASP H H 7.420 0.008 1 34 9 15 ASP C C 175.695 0.011 1 35 9 15 ASP CA C 55.613 0.034 1 36 9 15 ASP CB C 40.505 0.024 1 37 9 15 ASP N N 122.880 0.112 1 38 10 16 TYR H H 8.767 0.016 1 39 10 16 TYR C C 177.895 0.000 1 40 10 16 TYR CA C 56.179 0.067 1 41 10 16 TYR CB C 36.313 0.052 1 42 10 16 TYR N N 121.293 0.071 1 43 11 17 PHE H H 7.958 0.014 1 44 11 17 PHE C C 176.861 0.009 1 45 11 17 PHE CA C 61.504 0.069 1 46 11 17 PHE CB C 39.423 0.024 1 47 11 17 PHE N N 117.872 0.058 1 48 12 18 PHE H H 8.629 0.013 1 49 12 18 PHE C C 177.320 0.024 1 50 12 18 PHE CA C 56.779 0.029 1 51 12 18 PHE CB C 36.331 0.001 1 52 12 18 PHE N N 114.065 0.081 1 53 13 19 ALA H H 6.891 0.007 1 54 13 19 ALA C C 178.146 0.009 1 55 13 19 ALA CA C 53.595 0.045 1 56 13 19 ALA CB C 17.713 0.052 1 57 13 19 ALA N N 114.211 0.097 1 58 14 20 GLN H H 8.160 0.009 1 59 14 20 GLN C C 178.584 0.043 1 60 14 20 GLN CA C 59.938 0.057 1 61 14 20 GLN CB C 28.449 0.012 1 62 14 20 GLN N N 118.645 0.038 1 63 15 21 VAL H H 8.085 0.012 1 64 15 21 VAL C C 177.674 0.015 1 65 15 21 VAL CA C 66.363 0.006 1 66 15 21 VAL CB C 29.507 0.054 1 67 15 21 VAL N N 117.462 0.053 1 68 16 22 GLU H H 7.109 0.014 1 69 16 22 GLU C C 179.500 0.019 1 70 16 22 GLU CA C 58.610 0.009 1 71 16 22 GLU CB C 27.973 0.061 1 72 16 22 GLU N N 115.270 0.048 1 73 17 23 GLU H H 7.872 0.008 1 74 17 23 GLU C C 178.288 0.056 1 75 17 23 GLU CA C 58.873 0.076 1 76 17 23 GLU CB C 29.925 0.049 1 77 17 23 GLU N N 118.999 0.062 1 78 18 24 VAL H H 8.068 0.008 1 79 18 24 VAL C C 178.982 0.021 1 80 18 24 VAL CA C 65.454 0.069 1 81 18 24 VAL CB C 31.153 0.013 1 82 18 24 VAL N N 119.068 0.089 1 83 19 25 LEU H H 7.994 0.007 1 84 19 25 LEU C C 177.381 0.017 1 85 19 25 LEU CA C 55.818 0.034 1 86 19 25 LEU CB C 41.497 0.024 1 87 19 25 LEU N N 117.577 0.066 1 88 20 26 ASN H H 7.515 0.011 1 89 20 26 ASN C C 179.151 0.000 1 90 20 26 ASN CA C 50.346 0.000 1 91 20 26 ASN CB C 38.918 0.000 1 92 20 26 ASN N N 116.134 0.049 1 93 21 27 PRO C C 178.654 0.000 1 94 21 27 PRO CA C 64.386 0.023 1 95 22 28 GLN H H 8.824 0.013 1 96 22 28 GLN C C 177.387 0.008 1 97 22 28 GLN CA C 57.343 0.030 1 98 22 28 GLN CB C 26.475 0.016 1 99 22 28 GLN N N 118.621 0.125 1 100 23 29 TYR H H 8.488 0.006 1 101 23 29 TYR C C 175.854 0.023 1 102 23 29 TYR CA C 54.459 0.054 1 103 23 29 TYR CB C 37.371 0.049 1 104 23 29 TYR N N 119.735 0.067 1 105 24 30 LYS H H 7.322 0.007 1 106 24 30 LYS C C 178.212 0.005 1 107 24 30 LYS CA C 58.080 0.015 1 108 24 30 LYS CB C 31.500 0.039 1 109 24 30 LYS N N 117.855 0.070 1 110 25 31 GLY H H 9.213 0.015 1 111 25 31 GLY C C 173.665 0.010 1 112 25 31 GLY CA C 44.841 0.018 1 113 25 31 GLY N N 113.936 0.054 1 114 26 32 LYS H H 7.924 0.004 1 115 26 32 LYS C C 173.129 0.000 1 116 26 32 LYS CA C 52.764 0.000 1 117 26 32 LYS CB C 31.655 0.000 1 118 26 32 LYS N N 120.617 0.050 1 119 27 33 PRO C C 174.246 0.000 1 120 27 33 PRO CA C 62.623 0.037 1 121 27 33 PRO CB C 29.563 0.000 1 122 28 34 LEU H H 8.101 0.010 1 123 28 34 LEU C C 173.693 0.009 1 124 28 34 LEU CA C 54.261 0.043 1 125 28 34 LEU CB C 44.900 0.017 1 126 28 34 LEU N N 128.337 0.046 1 127 29 35 VAL H H 8.955 0.010 1 128 29 35 VAL HA H 4.125 0.000 1 129 29 35 VAL C C 174.164 0.014 1 130 29 35 VAL CA C 60.484 0.073 1 131 29 35 VAL CB C 33.769 0.007 1 132 29 35 VAL N N 126.415 0.082 1 133 30 36 VAL H H 8.609 0.005 1 134 30 36 VAL HA H 4.947 0.000 1 135 30 36 VAL C C 176.397 0.007 1 136 30 36 VAL CA C 60.873 0.047 1 137 30 36 VAL CB C 31.490 0.029 1 138 30 36 VAL N N 127.100 0.044 1 139 31 37 SER H H 9.417 0.008 1 140 31 37 SER C C 172.182 0.006 1 141 31 37 SER CA C 57.504 0.043 1 142 31 37 SER CB C 65.937 0.018 1 143 31 37 SER N N 125.458 0.035 1 144 32 38 VAL H H 8.901 0.012 1 145 32 38 VAL C C 174.505 0.000 1 146 32 38 VAL CA C 60.188 0.076 1 147 32 38 VAL CB C 33.077 0.000 1 148 32 38 VAL N N 121.277 0.041 1 149 33 39 TYR H H 9.011 0.009 1 150 33 39 TYR CA C 62.499 0.000 1 151 33 39 TYR CB C 38.596 0.000 1 152 33 39 TYR N N 123.993 0.055 1 153 41 47 GLY C C 173.397 0.001 1 154 41 47 GLY CA C 44.929 0.024 1 155 42 48 ALA H H 8.664 0.007 1 156 42 48 ALA C C 175.941 0.015 1 157 42 48 ALA CA C 50.240 0.005 1 158 42 48 ALA CB C 22.152 0.019 1 159 42 48 ALA N N 124.081 0.125 1 160 43 49 VAL H H 8.672 0.006 1 161 43 49 VAL C C 176.813 0.005 1 162 43 49 VAL CA C 63.378 0.055 1 163 43 49 VAL CB C 31.919 0.036 1 164 43 49 VAL N N 120.119 0.047 1 165 44 50 ALA H H 9.864 0.010 1 166 44 50 ALA HB H 1.502 0.000 1 167 44 50 ALA C C 177.378 0.033 1 168 44 50 ALA CA C 53.557 0.047 1 169 44 50 ALA CB C 18.658 0.075 1 170 44 50 ALA N N 133.701 0.045 1 171 45 51 THR H H 7.708 0.007 1 172 45 51 THR CA C 61.408 0.000 1 173 45 51 THR CB C 69.769 0.000 1 174 45 51 THR N N 108.877 0.093 1 175 46 52 ALA C C 175.822 0.038 1 176 46 52 ALA CA C 49.437 0.047 1 177 46 52 ALA CB C 21.634 0.000 1 178 47 53 ASN H H 8.314 0.003 1 179 47 53 ASN CA C 50.474 0.008 1 180 47 53 ASN CB C 37.477 0.000 1 181 47 53 ASN N N 118.802 0.075 1 182 48 54 TYR H H 7.744 0.010 1 183 48 54 TYR C C 177.278 0.000 1 184 48 54 TYR CA C 62.181 0.033 1 185 48 54 TYR N N 119.205 0.071 1 186 49 55 GLU H H 8.619 0.020 1 187 49 55 GLU C C 178.866 0.045 1 188 49 55 GLU CA C 59.943 0.008 1 189 49 55 GLU CB C 27.123 0.034 1 190 49 55 GLU N N 118.393 0.128 1 191 50 56 ALA H H 7.711 0.006 1 192 50 56 ALA C C 179.584 0.000 1 193 50 56 ALA CA C 54.236 0.013 1 194 50 56 ALA CB C 17.903 0.002 1 195 50 56 ALA N N 119.363 0.043 1 196 51 57 ARG H H 8.557 0.007 1 197 51 57 ARG C C 181.615 0.037 1 198 51 57 ARG CA C 58.611 0.021 1 199 51 57 ARG CB C 28.513 0.018 1 200 51 57 ARG N N 121.064 0.066 1 201 52 58 LYS H H 8.005 0.009 1 202 52 58 LYS C C 177.974 0.019 1 203 52 58 LYS CA C 58.484 0.000 1 204 52 58 LYS CB C 31.257 0.012 1 205 52 58 LYS N N 120.737 0.169 1 206 53 59 LEU H H 6.944 0.010 1 207 53 59 LEU C C 176.701 0.012 1 208 53 59 LEU CA C 54.866 0.037 1 209 53 59 LEU CB C 41.250 0.009 1 210 53 59 LEU N N 116.386 0.052 1 211 54 60 GLY H H 7.579 0.013 1 212 54 60 GLY HA2 H 4.396 0.001 2 213 54 60 GLY HA3 H 3.559 0.010 2 214 54 60 GLY C C 174.056 0.014 1 215 54 60 GLY CA C 43.880 0.012 1 216 54 60 GLY N N 103.063 0.053 1 217 55 61 VAL H H 7.267 0.003 1 218 55 61 VAL C C 174.403 0.013 1 219 55 61 VAL CA C 63.677 0.013 1 220 55 61 VAL CB C 30.514 0.020 1 221 55 61 VAL N N 119.835 0.055 1 222 56 62 LYS H H 7.075 0.012 1 223 56 62 LYS C C 175.166 0.000 1 224 56 62 LYS CA C 53.672 0.002 1 225 56 62 LYS CB C 35.750 0.000 1 226 56 62 LYS N N 123.801 0.047 1 227 57 63 ALA C C 178.367 0.000 1 228 57 63 ALA CA C 53.236 0.009 1 229 57 63 ALA CB C 17.751 0.000 1 230 58 64 GLY H H 8.958 0.008 1 231 58 64 GLY HA2 H 3.647 0.006 2 232 58 64 GLY HA3 H 4.420 0.015 2 233 58 64 GLY C C 173.996 0.050 1 234 58 64 GLY CA C 44.607 0.010 1 235 58 64 GLY N N 110.986 0.046 1 236 59 65 MET H H 7.565 0.004 1 237 59 65 MET C C 173.649 0.000 1 238 59 65 MET CA C 54.255 0.000 1 239 59 65 MET CB C 34.447 0.000 1 240 59 65 MET N N 121.723 0.074 1 241 60 66 PRO C C 178.679 0.009 1 242 60 66 PRO CA C 62.628 0.001 1 243 60 66 PRO CB C 31.821 0.000 1 244 61 67 ILE H H 8.382 0.013 1 245 61 67 ILE C C 177.146 0.003 1 246 61 67 ILE CA C 62.756 0.046 1 247 61 67 ILE CB C 36.332 0.001 1 248 61 67 ILE N N 127.737 0.049 1 249 62 68 ILE H H 8.258 0.010 1 250 62 68 ILE C C 177.301 0.024 1 251 62 68 ILE CA C 63.352 0.065 1 252 62 68 ILE CB C 36.904 0.004 1 253 62 68 ILE N N 117.123 0.082 1 254 63 69 LYS H H 6.717 0.007 1 255 63 69 LYS C C 178.640 0.009 1 256 63 69 LYS CA C 57.214 0.025 1 257 63 69 LYS CB C 31.292 0.014 1 258 63 69 LYS N N 119.604 0.054 1 259 64 70 ALA H H 7.952 0.006 1 260 64 70 ALA C C 178.104 0.002 1 261 64 70 ALA CA C 55.149 0.023 1 262 64 70 ALA CB C 17.369 0.015 1 263 64 70 ALA N N 123.301 0.047 1 264 65 71 MET H H 8.356 0.007 1 265 65 71 MET C C 177.385 0.016 1 266 65 71 MET CA C 58.311 0.050 1 267 65 71 MET CB C 31.692 0.067 1 268 65 71 MET N N 114.087 0.048 1 269 66 72 GLN H H 7.208 0.009 1 270 66 72 GLN C C 177.965 0.007 1 271 66 72 GLN CA C 57.504 0.050 1 272 66 72 GLN CB C 28.147 0.000 1 273 66 72 GLN N N 116.084 0.042 1 274 67 73 ILE H H 7.326 0.007 1 275 67 73 ILE C C 175.593 0.011 1 276 67 73 ILE CA C 62.433 0.048 1 277 67 73 ILE CB C 38.271 0.003 1 278 67 73 ILE N N 115.351 0.060 1 279 68 74 ALA H H 8.638 0.004 1 280 68 74 ALA C C 175.635 0.000 1 281 68 74 ALA CA C 49.119 0.000 1 282 68 74 ALA CB C 18.290 0.000 1 283 68 74 ALA N N 122.231 0.045 1 284 69 75 PRO C C 175.119 0.000 1 285 69 75 PRO CA C 60.977 0.000 1 286 70 76 SER H H 7.716 0.006 1 287 70 76 SER C C 174.507 0.000 1 288 70 76 SER CA C 57.334 0.039 1 289 70 76 SER CB C 63.219 0.000 1 290 70 76 SER N N 129.293 0.093 1 291 71 77 ALA H H 7.010 0.008 1 292 71 77 ALA C C 173.714 0.003 1 293 71 77 ALA CA C 51.203 0.024 1 294 71 77 ALA CB C 17.638 0.016 1 295 71 77 ALA N N 122.363 0.066 1 296 72 78 ILE H H 8.017 0.005 1 297 72 78 ILE C C 174.549 0.006 1 298 72 78 ILE CA C 60.048 0.020 1 299 72 78 ILE CB C 36.977 0.037 1 300 72 78 ILE N N 120.449 0.067 1 301 73 79 TYR H H 8.279 0.019 1 302 73 79 TYR C C 176.446 0.006 1 303 73 79 TYR CA C 57.066 0.008 1 304 73 79 TYR CB C 38.643 0.021 1 305 73 79 TYR N N 126.768 0.056 1 306 74 80 VAL H H 8.845 0.010 1 307 74 80 VAL C C 173.328 0.000 1 308 74 80 VAL CA C 57.203 0.000 1 309 74 80 VAL CB C 32.614 0.000 1 310 74 80 VAL N N 119.644 0.051 1 311 75 81 PRO C C 176.634 0.002 1 312 75 81 PRO CA C 61.478 0.024 1 313 75 81 PRO CB C 31.664 0.000 1 314 76 82 MET H H 8.173 0.006 1 315 76 82 MET C C 176.332 0.014 1 316 76 82 MET CA C 56.607 0.004 1 317 76 82 MET CB C 33.385 0.024 1 318 76 82 MET N N 118.905 0.074 1 319 77 83 ARG H H 7.399 0.016 1 320 77 83 ARG C C 174.466 0.006 1 321 77 83 ARG CA C 53.379 0.049 1 322 77 83 ARG CB C 29.068 0.022 1 323 77 83 ARG N N 127.309 0.074 1 324 78 84 LYS H H 8.082 0.003 1 325 78 84 LYS C C 173.797 0.000 1 326 78 84 LYS CA C 61.167 0.000 1 327 78 84 LYS CB C 28.809 0.000 1 328 78 84 LYS N N 121.594 0.097 1 329 79 85 PRO C C 180.201 0.029 1 330 79 85 PRO CA C 65.763 0.056 1 331 79 85 PRO CB C 30.347 0.000 1 332 80 86 ILE H H 6.809 0.007 1 333 80 86 ILE C C 178.189 0.006 1 334 80 86 ILE CA C 62.702 0.000 1 335 80 86 ILE CB C 35.850 0.001 1 336 80 86 ILE N N 116.868 0.053 1 337 81 87 TYR H H 6.857 0.007 1 338 81 87 TYR C C 179.404 0.017 1 339 81 87 TYR CA C 57.309 0.040 1 340 81 87 TYR CB C 35.691 0.026 1 341 81 87 TYR N N 122.093 0.064 1 342 82 88 GLU H H 8.880 0.007 1 343 82 88 GLU C C 178.433 0.014 1 344 82 88 GLU CA C 59.647 0.036 1 345 82 88 GLU CB C 29.180 0.074 1 346 82 88 GLU N N 119.021 0.065 1 347 83 89 ALA H H 7.662 0.008 1 348 83 89 ALA C C 180.829 0.043 1 349 83 89 ALA CA C 55.118 0.010 1 350 83 89 ALA CB C 17.157 0.052 1 351 83 89 ALA N N 122.406 0.054 1 352 84 90 PHE H H 8.217 0.007 1 353 84 90 PHE C C 178.264 0.005 1 354 84 90 PHE CA C 61.292 0.021 1 355 84 90 PHE CB C 40.238 0.022 1 356 84 90 PHE N N 118.636 0.095 1 357 85 91 SER H H 8.868 0.008 1 358 85 91 SER C C 176.793 0.000 1 359 85 91 SER CA C 61.374 0.085 1 360 85 91 SER CB C 62.547 0.098 1 361 85 91 SER N N 112.070 0.048 1 362 86 92 ASN H H 8.730 0.010 1 363 86 92 ASN C C 178.065 0.004 1 364 86 92 ASN CA C 56.485 0.030 1 365 86 92 ASN CB C 38.150 0.019 1 366 86 92 ASN N N 116.567 0.084 1 367 87 93 ARG H H 7.683 0.005 1 368 87 93 ARG C C 180.027 0.051 1 369 87 93 ARG CA C 60.264 0.064 1 370 87 93 ARG CB C 29.799 0.017 1 371 87 93 ARG N N 117.779 0.061 1 372 88 94 ILE H H 8.039 0.014 1 373 88 94 ILE C C 178.194 0.012 1 374 88 94 ILE CA C 65.451 0.044 1 375 88 94 ILE CB C 36.291 0.000 1 376 88 94 ILE N N 120.973 0.089 1 377 89 95 MET H H 9.361 0.014 1 378 89 95 MET C C 179.436 0.012 1 379 89 95 MET CA C 57.779 0.037 1 380 89 95 MET CB C 29.754 0.061 1 381 89 95 MET N N 118.626 0.072 1 382 90 96 ASN H H 7.818 0.006 1 383 90 96 ASN C C 177.772 0.010 1 384 90 96 ASN CA C 55.875 0.083 1 385 90 96 ASN CB C 38.223 0.036 1 386 90 96 ASN N N 116.384 0.065 1 387 91 97 LEU H H 7.555 0.011 1 388 91 97 LEU C C 179.459 0.041 1 389 91 97 LEU CA C 57.853 0.024 1 390 91 97 LEU CB C 40.896 0.004 1 391 91 97 LEU N N 121.953 0.062 1 392 92 98 LEU H H 8.148 0.009 1 393 92 98 LEU C C 178.744 0.030 1 394 92 98 LEU CA C 57.256 0.016 1 395 92 98 LEU CB C 40.846 0.009 1 396 92 98 LEU N N 117.160 0.055 1 397 93 99 ASN H H 7.861 0.006 1 398 93 99 ASN C C 176.956 0.023 1 399 93 99 ASN CA C 55.890 0.016 1 400 93 99 ASN CB C 38.959 0.010 1 401 93 99 ASN N N 115.267 0.060 1 402 94 100 LYS H H 7.190 0.009 1 403 94 100 LYS C C 177.183 0.013 1 404 94 100 LYS CA C 57.375 0.076 1 405 94 100 LYS CB C 31.066 0.081 1 406 94 100 LYS N N 114.604 0.136 1 407 95 101 HIS H H 7.374 0.003 1 408 95 101 HIS C C 173.188 0.005 1 409 95 101 HIS CA C 56.109 0.081 1 410 95 101 HIS CB C 32.665 0.030 1 411 95 101 HIS N N 116.578 0.073 1 412 96 102 ALA H H 7.054 0.011 1 413 96 102 ALA C C 176.769 0.012 1 414 96 102 ALA CA C 50.705 0.010 1 415 96 102 ALA CB C 22.346 0.006 1 416 96 102 ALA N N 116.591 0.038 1 417 97 103 ASP H H 8.778 0.009 1 418 97 103 ASP C C 177.179 0.021 1 419 97 103 ASP CA C 56.650 0.077 1 420 97 103 ASP CB C 40.987 0.000 1 421 97 103 ASP N N 120.842 0.045 1 422 98 104 LYS H H 7.517 0.004 1 423 98 104 LYS C C 174.066 0.006 1 424 98 104 LYS CA C 55.093 0.048 1 425 98 104 LYS CB C 35.700 0.014 1 426 98 104 LYS N N 114.908 0.069 1 427 99 105 ILE H H 8.523 0.004 1 428 99 105 ILE C C 172.603 0.014 1 429 99 105 ILE CA C 58.657 0.023 1 430 99 105 ILE CB C 41.377 0.031 1 431 99 105 ILE N N 121.984 0.063 1 432 100 106 GLU H H 9.288 0.008 1 433 100 106 GLU C C 175.448 0.010 1 434 100 106 GLU CA C 54.280 0.022 1 435 100 106 GLU CB C 32.457 0.038 1 436 100 106 GLU N N 128.426 0.097 1 437 101 107 VAL H H 8.740 0.015 1 438 101 107 VAL C C 175.565 0.035 1 439 101 107 VAL CA C 63.029 0.015 1 440 101 107 VAL CB C 30.273 0.004 1 441 101 107 VAL N N 128.783 0.062 1 442 102 108 ALA H H 8.239 0.010 1 443 102 108 ALA C C 177.315 0.009 1 444 102 108 ALA CA C 53.103 0.024 1 445 102 108 ALA CB C 19.755 0.038 1 446 102 108 ALA N N 133.904 0.044 1 447 103 109 SER H H 8.470 0.005 1 448 103 109 SER CA C 56.461 0.000 1 449 103 109 SER CB C 63.968 0.000 1 450 103 109 SER N N 112.140 0.081 1 451 104 110 ILE C C 173.703 0.018 1 452 104 110 ILE CA C 62.704 0.025 1 453 105 111 ASP H H 8.037 0.008 1 454 105 111 ASP C C 173.226 0.000 1 455 105 111 ASP CA C 50.543 0.046 1 456 105 111 ASP CB C 40.820 0.039 1 457 105 111 ASP N N 116.169 0.083 1 458 106 112 GLU H H 6.428 0.008 1 459 106 112 GLU C C 174.960 0.018 1 460 106 112 GLU CA C 54.479 0.039 1 461 106 112 GLU CB C 35.407 0.047 1 462 106 112 GLU N N 113.772 0.056 1 463 107 113 ALA H H 8.136 0.005 1 464 107 113 ALA C C 174.370 0.006 1 465 107 113 ALA CA C 50.699 0.040 1 466 107 113 ALA CB C 22.789 0.000 1 467 107 113 ALA N N 121.869 0.047 1 468 108 114 TYR H H 9.006 0.007 1 469 108 114 TYR C C 175.158 0.000 1 470 108 114 TYR CA C 56.924 0.095 1 471 108 114 TYR CB C 41.135 0.000 1 472 108 114 TYR N N 116.000 0.092 1 473 109 115 LEU H H 10.097 0.014 1 474 109 115 LEU HA H 4.558 0.000 1 475 109 115 LEU C C 175.409 0.006 1 476 109 115 LEU CA C 54.015 0.093 1 477 109 115 LEU CB C 42.616 0.028 1 478 109 115 LEU N N 124.228 0.105 1 479 110 116 ASP H H 8.643 0.007 1 480 110 116 ASP C C 177.415 0.000 1 481 110 116 ASP CA C 53.347 0.091 1 482 110 116 ASP CB C 41.377 0.000 1 483 110 116 ASP N N 123.330 0.066 1 484 111 117 VAL H H 8.242 0.005 1 485 111 117 VAL CA C 59.834 0.000 1 486 111 117 VAL CB C 30.407 0.000 1 487 111 117 VAL N N 118.187 0.043 1 488 113 119 ASN C C 179.285 0.000 1 489 113 119 ASN CA C 55.634 0.026 1 490 113 119 ASN CB C 37.372 0.000 1 491 114 120 LYS H H 9.112 0.015 1 492 114 120 LYS C C 178.669 0.020 1 493 114 120 LYS CA C 57.933 0.018 1 494 114 120 LYS CB C 30.992 0.045 1 495 114 120 LYS N N 126.375 0.059 1 496 115 121 VAL H H 7.591 0.009 1 497 115 121 VAL C C 176.081 0.006 1 498 115 121 VAL CA C 59.421 0.069 1 499 115 121 VAL CB C 29.900 0.022 1 500 115 121 VAL N N 106.560 0.115 1 501 116 122 GLU H H 8.150 0.012 1 502 116 122 GLU HA H 4.562 0.019 1 503 116 122 GLU C C 176.808 0.019 1 504 116 122 GLU CA C 56.750 0.014 1 505 116 122 GLU CB C 26.960 0.012 1 506 116 122 GLU N N 121.599 0.078 1 507 117 123 GLY H H 8.715 0.013 1 508 117 123 GLY HA3 H 3.956 0.015 1 509 117 123 GLY C C 172.899 0.016 1 510 117 123 GLY CA C 45.813 0.005 1 511 117 123 GLY N N 103.025 0.060 1 512 118 124 ASN H H 7.543 0.008 1 513 118 124 ASN CA C 52.254 0.000 1 514 118 124 ASN CB C 38.732 0.000 1 515 118 124 ASN N N 119.620 0.053 1 516 119 125 PHE C C 177.517 0.040 1 517 119 125 PHE CA C 62.791 0.001 1 518 120 126 GLU H H 8.131 0.006 1 519 120 126 GLU C C 180.150 0.003 1 520 120 126 GLU CA C 59.176 0.024 1 521 120 126 GLU CB C 27.695 0.017 1 522 120 126 GLU N N 116.305 0.067 1 523 121 127 ASN H H 7.938 0.007 1 524 121 127 ASN C C 178.978 0.011 1 525 121 127 ASN CA C 54.616 0.047 1 526 121 127 ASN CB C 36.877 0.019 1 527 121 127 ASN N N 118.840 0.092 1 528 122 128 GLY H H 8.235 0.008 1 529 122 128 GLY HA3 H 3.670 0.001 1 530 122 128 GLY C C 173.519 0.013 1 531 122 128 GLY CA C 47.039 0.013 1 532 122 128 GLY N N 111.095 0.075 1 533 123 129 ILE H H 7.751 0.004 1 534 123 129 ILE C C 177.629 0.008 1 535 123 129 ILE CA C 65.622 0.041 1 536 123 129 ILE CB C 37.238 0.015 1 537 123 129 ILE N N 122.009 0.092 1 538 124 130 GLU H H 7.359 0.011 1 539 124 130 GLU C C 179.138 0.070 1 540 124 130 GLU CA C 58.549 0.048 1 541 124 130 GLU CB C 28.231 0.056 1 542 124 130 GLU N N 117.917 0.067 1 543 125 131 LEU H H 7.989 0.009 1 544 125 131 LEU C C 177.810 0.018 1 545 125 131 LEU CA C 57.233 0.017 1 546 125 131 LEU CB C 40.329 0.006 1 547 125 131 LEU N N 121.225 0.088 1 548 126 132 ALA H H 7.971 0.006 1 549 126 132 ALA C C 178.836 0.015 1 550 126 132 ALA CA C 55.227 0.025 1 551 126 132 ALA CB C 18.001 0.049 1 552 126 132 ALA N N 121.677 0.073 1 553 127 133 ARG H H 7.893 0.007 1 554 127 133 ARG C C 179.220 0.012 1 555 127 133 ARG CA C 59.753 0.059 1 556 127 133 ARG CB C 29.300 0.001 1 557 127 133 ARG N N 116.280 0.054 1 558 128 134 LYS H H 8.000 0.004 1 559 128 134 LYS C C 179.330 0.000 1 560 128 134 LYS CA C 59.102 0.066 1 561 128 134 LYS CB C 31.421 0.063 1 562 128 134 LYS N N 121.524 0.077 1 563 129 135 ILE H H 8.601 0.004 1 564 129 135 ILE C C 177.358 0.016 1 565 129 135 ILE CA C 65.482 0.054 1 566 129 135 ILE CB C 37.171 0.007 1 567 129 135 ILE N N 121.266 0.042 1 568 130 136 LYS H H 7.742 0.011 1 569 130 136 LYS C C 179.247 0.011 1 570 130 136 LYS CA C 59.951 0.055 1 571 130 136 LYS CB C 31.376 0.005 1 572 130 136 LYS N N 118.115 0.059 1 573 131 137 GLN H H 7.859 0.010 1 574 131 137 GLN C C 177.457 0.010 1 575 131 137 GLN CA C 58.351 0.021 1 576 131 137 GLN CB C 27.363 0.048 1 577 131 137 GLN N N 118.959 0.050 1 578 132 138 GLU H H 8.588 0.009 1 579 132 138 GLU C C 178.858 0.019 1 580 132 138 GLU CA C 59.360 0.006 1 581 132 138 GLU CB C 29.057 0.026 1 582 132 138 GLU N N 121.622 0.073 1 583 133 139 ILE H H 8.118 0.007 1 584 133 139 ILE C C 178.291 0.010 1 585 133 139 ILE CA C 65.706 0.044 1 586 133 139 ILE CB C 37.460 0.053 1 587 133 139 ILE N N 117.766 0.105 1 588 134 140 LEU H H 7.454 0.011 1 589 134 140 LEU C C 180.109 0.020 1 590 134 140 LEU CA C 57.867 0.051 1 591 134 140 LEU CB C 41.158 0.000 1 592 134 140 LEU N N 120.901 0.052 1 593 135 141 GLU H H 8.603 0.008 1 594 135 141 GLU C C 178.722 0.007 1 595 135 141 GLU CA C 59.042 0.021 1 596 135 141 GLU CB C 29.479 0.022 1 597 135 141 GLU N N 118.932 0.047 1 598 136 142 LYS H H 8.549 0.006 1 599 136 142 LYS C C 178.420 0.009 1 600 136 142 LYS CA C 58.316 0.045 1 601 136 142 LYS CB C 32.800 0.058 1 602 136 142 LYS N N 115.293 0.045 1 603 137 143 GLU H H 8.029 0.013 1 604 137 143 GLU C C 176.112 0.008 1 605 137 143 GLU CA C 54.427 0.048 1 606 137 143 GLU CB C 30.024 0.000 1 607 137 143 GLU N N 114.414 0.059 1 608 138 144 LYS H H 7.579 0.011 1 609 138 144 LYS HA H 4.076 0.022 1 610 138 144 LYS C C 174.530 0.000 1 611 138 144 LYS CA C 57.282 0.021 1 612 138 144 LYS CB C 27.902 0.032 1 613 138 144 LYS N N 111.682 0.077 1 614 139 145 ILE H H 6.573 0.007 1 615 139 145 ILE HA H 4.614 0.000 1 616 139 145 ILE C C 175.466 0.012 1 617 139 145 ILE CA C 57.010 0.052 1 618 139 145 ILE CB C 40.001 0.008 1 619 139 145 ILE N N 114.498 0.055 1 620 140 146 THR H H 10.036 0.006 1 621 140 146 THR HA H 4.302 0.005 1 622 140 146 THR C C 174.103 0.001 1 623 140 146 THR CA C 61.311 0.007 1 624 140 146 THR CB C 69.366 0.001 1 625 140 146 THR N N 118.434 0.056 1 626 141 147 VAL H H 7.329 0.005 1 627 141 147 VAL HA H 4.862 0.000 1 628 141 147 VAL HG1 H 1.170 0.000 2 629 141 147 VAL HG2 H 0.712 0.000 2 630 141 147 VAL C C 174.044 0.002 1 631 141 147 VAL CA C 57.899 0.002 1 632 141 147 VAL CB C 33.402 0.028 1 633 141 147 VAL N N 112.837 0.121 1 634 142 148 THR H H 8.978 0.016 1 635 142 148 THR C C 173.330 0.021 1 636 142 148 THR CA C 62.322 0.014 1 637 142 148 THR CB C 69.359 0.010 1 638 142 148 THR N N 119.191 0.069 1 639 143 149 VAL H H 7.828 0.010 1 640 143 149 VAL HA H 5.630 0.000 1 641 143 149 VAL C C 174.886 0.038 1 642 143 149 VAL CA C 57.795 0.046 1 643 143 149 VAL CB C 34.380 0.000 1 644 143 149 VAL N N 121.334 0.057 1 645 144 150 GLY H H 9.295 0.012 1 646 144 150 GLY HA3 H 3.927 0.014 2 647 144 150 GLY C C 172.104 0.024 1 648 144 150 GLY CA C 43.492 0.021 1 649 144 150 GLY N N 111.978 0.100 1 650 145 151 VAL H H 8.748 0.007 1 651 145 151 VAL HG2 H 0.913 0.000 1 652 145 151 VAL C C 174.531 0.016 1 653 145 151 VAL CA C 60.195 0.002 1 654 145 151 VAL CB C 32.764 0.000 1 655 145 151 VAL N N 124.608 0.052 1 656 146 152 ALA H H 9.186 0.014 1 657 146 152 ALA CA C 50.584 0.000 1 658 146 152 ALA CB C 21.417 0.000 1 659 146 152 ALA N N 126.307 0.060 1 660 148 154 ASN C C 173.477 0.000 1 661 148 154 ASN CA C 54.223 0.065 1 662 148 154 ASN CB C 37.569 0.000 1 663 149 155 LYS H H 8.068 0.011 1 664 149 155 LYS C C 177.101 0.006 1 665 149 155 LYS CA C 60.301 0.094 1 666 149 155 LYS CB C 36.151 0.000 1 667 149 155 LYS N N 119.541 0.122 1 668 150 156 ILE H H 7.421 0.005 1 669 150 156 ILE C C 177.771 0.028 1 670 150 156 ILE CA C 62.583 0.078 1 671 150 156 ILE CB C 36.053 0.000 1 672 150 156 ILE N N 118.036 0.082 1 673 151 157 LEU H H 8.015 0.015 1 674 151 157 LEU C C 177.427 0.040 1 675 151 157 LEU CA C 56.852 0.071 1 676 151 157 LEU CB C 41.146 0.000 1 677 151 157 LEU N N 117.572 0.065 1 678 152 158 ALA H H 7.557 0.007 1 679 152 158 ALA C C 177.901 0.005 1 680 152 158 ALA CA C 55.067 0.017 1 681 152 158 ALA CB C 17.551 0.035 1 682 152 158 ALA N N 120.819 0.060 1 683 153 159 LYS H H 7.291 0.004 1 684 153 159 LYS C C 179.033 0.000 1 685 153 159 LYS CA C 58.385 0.077 1 686 153 159 LYS CB C 31.456 0.000 1 687 153 159 LYS N N 117.863 0.058 1 688 154 160 ILE H H 7.939 0.006 1 689 154 160 ILE C C 178.692 0.015 1 690 154 160 ILE CA C 65.251 0.022 1 691 154 160 ILE CB C 37.842 0.063 1 692 154 160 ILE N N 117.780 0.053 1 693 155 161 ILE H H 8.363 0.014 1 694 155 161 ILE C C 178.144 0.033 1 695 155 161 ILE CA C 59.750 0.013 1 696 155 161 ILE CB C 37.116 0.000 1 697 155 161 ILE N N 117.385 0.085 1 698 156 162 ALA H H 7.749 0.011 1 699 156 162 ALA C C 179.627 0.020 1 700 156 162 ALA CA C 55.342 0.006 1 701 156 162 ALA CB C 18.263 0.013 1 702 156 162 ALA N N 128.270 0.077 1 703 157 163 ASP H H 8.434 0.013 1 704 157 163 ASP C C 179.391 0.022 1 705 157 163 ASP CA C 57.712 0.073 1 706 157 163 ASP CB C 39.984 0.053 1 707 157 163 ASP N N 119.870 0.083 1 708 158 164 LYS H H 7.721 0.010 1 709 158 164 LYS C C 177.702 0.017 1 710 158 164 LYS CA C 57.378 0.028 1 711 158 164 LYS CB C 32.523 0.000 1 712 158 164 LYS N N 115.574 0.050 1 713 159 165 SER H H 7.808 0.009 1 714 159 165 SER C C 172.692 0.018 1 715 159 165 SER CA C 58.274 0.014 1 716 159 165 SER CB C 63.784 0.000 1 717 159 165 SER N N 113.952 0.066 1 718 160 166 LYS H H 7.038 0.006 1 719 160 166 LYS C C 174.977 0.000 1 720 160 166 LYS CA C 54.626 0.000 1 721 160 166 LYS CB C 32.456 0.000 1 722 160 166 LYS N N 120.896 0.044 1 723 161 167 PRO C C 174.904 0.004 1 724 161 167 PRO CA C 61.785 0.045 1 725 161 167 PRO CB C 33.506 0.000 1 726 162 168 ASN H H 9.886 0.020 1 727 162 168 ASN HA H 4.540 0.017 1 728 162 168 ASN C C 176.945 0.000 1 729 162 168 ASN CA C 52.349 0.011 1 730 162 168 ASN CB C 36.954 0.018 1 731 162 168 ASN N N 119.662 0.084 1 732 163 169 GLY H H 8.221 0.014 1 733 163 169 GLY HA2 H 3.993 0.000 2 734 163 169 GLY HA3 H 4.267 0.015 2 735 163 169 GLY C C 174.119 0.008 1 736 163 169 GLY CA C 44.645 0.020 1 737 163 169 GLY N N 106.055 0.079 1 738 164 170 LEU H H 8.403 0.012 1 739 164 170 LEU HA H 5.076 0.000 1 740 164 170 LEU C C 174.799 0.004 1 741 164 170 LEU CA C 55.295 0.058 1 742 164 170 LEU CB C 42.279 0.060 1 743 164 170 LEU N N 123.693 0.137 1 744 165 171 GLY H H 9.264 0.010 1 745 165 171 GLY HA2 H 3.972 0.000 2 746 165 171 GLY HA3 H 4.618 0.000 2 747 165 171 GLY C C 171.663 0.007 1 748 165 171 GLY CA C 45.008 0.033 1 749 165 171 GLY N N 114.909 0.077 1 750 166 172 VAL H H 8.392 0.005 1 751 166 172 VAL C C 175.157 0.008 1 752 166 172 VAL CA C 60.118 0.005 1 753 166 172 VAL CB C 35.649 0.015 1 754 166 172 VAL N N 122.477 0.054 1 755 167 173 ILE H H 8.573 0.006 1 756 167 173 ILE C C 173.993 0.032 1 757 167 173 ILE CA C 59.819 0.069 1 758 167 173 ILE CB C 39.382 0.012 1 759 167 173 ILE N N 126.921 0.041 1 760 168 174 ARG H H 8.453 0.017 1 761 168 174 ARG C C 176.646 0.000 1 762 168 174 ARG CA C 54.170 0.000 1 763 168 174 ARG CB C 28.226 0.000 1 764 168 174 ARG N N 123.356 0.052 1 765 170 176 THR C C 175.390 0.000 1 766 170 176 THR CA C 62.511 0.022 1 767 170 176 THR CB C 68.151 0.000 1 768 171 177 GLU H H 7.797 0.004 1 769 171 177 GLU C C 176.994 0.009 1 770 171 177 GLU CA C 55.599 0.030 1 771 171 177 GLU CB C 30.522 0.009 1 772 171 177 GLU N N 120.075 0.062 1 773 172 178 VAL H H 6.932 0.005 1 774 172 178 VAL C C 176.547 0.013 1 775 172 178 VAL CA C 67.017 0.017 1 776 172 178 VAL CB C 31.480 0.000 1 777 172 178 VAL N N 119.223 0.059 1 778 173 179 GLN H H 8.482 0.004 1 779 173 179 GLN C C 178.064 0.028 1 780 173 179 GLN CA C 59.135 0.036 1 781 173 179 GLN CB C 27.475 0.012 1 782 173 179 GLN N N 118.609 0.050 1 783 174 180 ASP H H 8.121 0.010 1 784 174 180 ASP C C 178.150 0.034 1 785 174 180 ASP CA C 57.003 0.035 1 786 174 180 ASP CB C 40.045 0.006 1 787 174 180 ASP N N 118.365 0.048 1 788 175 181 PHE H H 7.944 0.012 1 789 175 181 PHE C C 178.556 0.051 1 790 175 181 PHE CA C 61.225 0.063 1 791 175 181 PHE CB C 39.405 0.039 1 792 175 181 PHE N N 120.465 0.059 1 793 176 182 LEU H H 8.720 0.011 1 794 176 182 LEU C C 178.940 0.042 1 795 176 182 LEU CA C 57.246 0.022 1 796 176 182 LEU CB C 41.086 0.011 1 797 176 182 LEU N N 118.440 0.105 1 798 177 183 ASN H H 7.878 0.008 1 799 177 183 ASN C C 175.918 0.020 1 800 177 183 ASN CA C 54.924 0.014 1 801 177 183 ASN CB C 38.398 0.012 1 802 177 183 ASN N N 114.661 0.078 1 803 178 184 GLU H H 7.049 0.003 1 804 178 184 GLU C C 176.603 0.003 1 805 178 184 GLU CA C 54.879 0.031 1 806 178 184 GLU CB C 30.038 0.052 1 807 178 184 GLU N N 114.746 0.053 1 808 179 185 LEU H H 7.037 0.007 1 809 179 185 LEU C C 176.955 0.023 1 810 179 185 LEU CA C 55.330 0.031 1 811 179 185 LEU CB C 41.909 0.013 1 812 179 185 LEU N N 122.379 0.087 1 813 180 186 ASP H H 9.017 0.012 1 814 180 186 ASP C C 178.149 0.009 1 815 180 186 ASP CA C 54.227 0.018 1 816 180 186 ASP CB C 41.560 0.032 1 817 180 186 ASP N N 126.649 0.098 1 818 181 187 ILE H H 8.181 0.003 1 819 181 187 ILE C C 175.748 0.003 1 820 181 187 ILE CA C 61.510 0.042 1 821 181 187 ILE CB C 36.952 0.057 1 822 181 187 ILE N N 120.540 0.062 1 823 182 188 ASP H H 8.271 0.009 1 824 182 188 ASP C C 176.942 0.019 1 825 182 188 ASP CA C 54.487 0.053 1 826 182 188 ASP CB C 39.664 0.005 1 827 182 188 ASP N N 114.199 0.079 1 828 183 189 GLU H H 7.539 0.011 1 829 183 189 GLU C C 175.924 0.042 1 830 183 189 GLU CA C 55.717 0.025 1 831 183 189 GLU CB C 30.090 0.025 1 832 183 189 GLU N N 117.022 0.097 1 833 184 190 ILE H H 7.252 0.011 1 834 184 190 ILE C C 174.573 0.000 1 835 184 190 ILE CA C 57.925 0.000 1 836 184 190 ILE CB C 36.578 0.000 1 837 184 190 ILE N N 120.233 0.112 1 838 186 192 GLY C C 173.892 0.007 1 839 186 192 GLY CA C 44.835 0.013 1 840 187 193 ILE H H 7.482 0.007 1 841 187 193 ILE C C 176.107 0.000 1 842 187 193 ILE CA C 59.713 0.003 1 843 187 193 ILE CB C 34.538 0.058 1 844 187 193 ILE N N 120.321 0.049 1 845 188 194 GLY H H 8.269 0.009 1 846 188 194 GLY CA C 44.204 0.000 1 847 188 194 GLY N N 110.293 0.077 1 848 190 196 VAL C C 178.536 0.000 1 849 190 196 VAL CA C 66.094 0.000 1 850 191 197 LEU H H 8.073 0.005 1 851 191 197 LEU C C 178.667 0.028 1 852 191 197 LEU CA C 56.955 0.036 1 853 191 197 LEU CB C 40.189 0.059 1 854 191 197 LEU N N 120.961 0.049 1 855 192 198 ALA H H 8.421 0.006 1 856 192 198 ALA C C 179.219 0.014 1 857 192 198 ALA CA C 55.480 0.022 1 858 192 198 ALA CB C 17.181 0.007 1 859 192 198 ALA N N 120.177 0.048 1 860 193 199 ARG H H 7.796 0.010 1 861 193 199 ARG C C 179.209 0.006 1 862 193 199 ARG CA C 58.726 0.030 1 863 193 199 ARG CB C 28.875 0.013 1 864 193 199 ARG N N 116.940 0.087 1 865 194 200 ARG H H 7.706 0.005 1 866 194 200 ARG C C 179.465 0.002 1 867 194 200 ARG CA C 58.453 0.030 1 868 194 200 ARG CB C 29.161 0.052 1 869 194 200 ARG N N 119.330 0.053 1 870 195 201 LEU H H 8.372 0.007 1 871 195 201 LEU C C 179.536 0.022 1 872 195 201 LEU CA C 57.739 0.018 1 873 195 201 LEU CB C 38.913 0.015 1 874 195 201 LEU N N 118.775 0.071 1 875 196 202 ASN H H 8.678 0.010 1 876 196 202 ASN C C 179.508 0.021 1 877 196 202 ASN CA C 56.155 0.038 1 878 196 202 ASN CB C 38.652 0.028 1 879 196 202 ASN N N 120.359 0.069 1 880 197 203 GLU H H 7.984 0.007 1 881 197 203 GLU HA H 4.429 0.008 1 882 197 203 GLU C C 177.747 0.004 1 883 197 203 GLU CA C 58.641 0.051 1 884 197 203 GLU CB C 28.617 0.022 1 885 197 203 GLU N N 120.821 0.090 1 886 198 204 LEU H H 7.347 0.007 1 887 198 204 LEU C C 176.738 0.011 1 888 198 204 LEU CA C 54.207 0.035 1 889 198 204 LEU CB C 41.851 0.056 1 890 198 204 LEU N N 118.666 0.071 1 891 199 205 GLY H H 7.880 0.013 1 892 199 205 GLY HA2 H 4.099 0.004 2 893 199 205 GLY HA3 H 3.746 0.004 2 894 199 205 GLY C C 174.069 0.007 1 895 199 205 GLY CA C 44.760 0.016 1 896 199 205 GLY N N 106.331 0.048 1 897 200 206 ILE H H 7.851 0.003 1 898 200 206 ILE C C 173.111 0.008 1 899 200 206 ILE CA C 60.141 0.066 1 900 200 206 ILE CB C 36.463 0.026 1 901 200 206 ILE N N 121.857 0.058 1 902 201 207 GLN H H 8.996 0.010 1 903 201 207 GLN C C 176.040 0.030 1 904 201 207 GLN CA C 56.429 0.025 1 905 201 207 GLN CB C 30.663 0.000 1 906 201 207 GLN N N 126.356 0.064 1 907 202 208 LYS H H 8.543 0.002 1 908 202 208 LYS C C 178.050 0.001 1 909 202 208 LYS CA C 53.182 0.030 1 910 202 208 LYS CB C 34.766 0.078 1 911 202 208 LYS N N 120.239 0.037 1 912 203 209 LEU H H 8.512 0.002 1 913 203 209 LEU C C 178.232 0.000 1 914 203 209 LEU CA C 58.326 0.000 1 915 203 209 LEU CB C 39.880 0.072 1 916 203 209 LEU N N 123.048 0.052 1 917 204 210 ARG H H 8.377 0.012 1 918 204 210 ARG C C 178.220 0.032 1 919 204 210 ARG CA C 58.196 0.070 1 920 204 210 ARG CB C 28.451 0.009 1 921 204 210 ARG N N 112.783 0.057 1 922 205 211 ASP H H 7.920 0.006 1 923 205 211 ASP C C 178.682 0.033 1 924 205 211 ASP CA C 56.503 0.021 1 925 205 211 ASP CB C 41.275 0.008 1 926 205 211 ASP N N 120.523 0.060 1 927 206 212 ILE H H 7.902 0.008 1 928 206 212 ILE C C 176.607 0.000 1 929 206 212 ILE CA C 62.725 0.027 1 930 206 212 ILE CB C 36.149 0.007 1 931 206 212 ILE N N 117.146 0.089 1 932 207 213 LEU H H 7.158 0.006 1 933 207 213 LEU C C 177.721 0.000 1 934 207 213 LEU CA C 55.835 0.000 1 935 207 213 LEU CB C 40.256 0.000 1 936 207 213 LEU N N 115.899 0.063 1 937 211 217 TYR CA C 61.916 0.030 1 938 212 218 ASN H H 8.283 0.004 1 939 212 218 ASN C C 177.887 0.033 1 940 212 218 ASN CA C 56.146 0.068 1 941 212 218 ASN CB C 37.724 0.000 1 942 212 218 ASN N N 115.717 0.158 1 943 213 219 GLU H H 7.598 0.005 1 944 213 219 GLU C C 178.462 0.012 1 945 213 219 GLU CA C 58.293 0.044 1 946 213 219 GLU CB C 28.892 0.097 1 947 213 219 GLU N N 118.558 0.101 1 948 214 220 LEU H H 7.487 0.006 1 949 214 220 LEU C C 178.453 0.020 1 950 214 220 LEU CA C 57.470 0.061 1 951 214 220 LEU CB C 41.200 0.010 1 952 214 220 LEU N N 119.360 0.048 1 953 215 221 GLU H H 8.319 0.008 1 954 215 221 GLU C C 178.789 0.011 1 955 215 221 GLU CA C 58.845 0.024 1 956 215 221 GLU CB C 28.654 0.030 1 957 215 221 GLU N N 117.763 0.073 1 958 216 222 LYS H H 7.261 0.005 1 959 216 222 LYS C C 177.499 0.004 1 960 216 222 LYS CA C 58.534 0.037 1 961 216 222 LYS CB C 31.516 0.000 1 962 216 222 LYS N N 117.490 0.065 1 963 217 223 ILE H H 7.437 0.007 1 964 217 223 ILE C C 177.442 0.001 1 965 217 223 ILE CA C 62.296 0.015 1 966 217 223 ILE CB C 37.899 0.011 1 967 217 223 ILE N N 116.515 0.056 1 968 218 224 THR H H 8.372 0.005 1 969 218 224 THR C C 176.949 0.011 1 970 218 224 THR CA C 62.828 0.000 1 971 218 224 THR CB C 69.307 0.000 1 972 218 224 THR N N 106.461 0.068 1 973 219 225 GLY H H 8.133 0.005 1 974 219 225 GLY HA2 H 4.582 0.024 2 975 219 225 GLY HA3 H 3.998 0.001 2 976 219 225 GLY CA C 44.406 0.000 1 977 219 225 GLY N N 112.670 0.048 1 978 221 227 ALA C C 181.702 0.000 1 979 221 227 ALA CA C 55.404 0.000 1 980 221 227 ALA CB C 17.456 0.000 1 981 222 228 LYS H H 8.656 0.012 1 982 222 228 LYS C C 177.800 0.048 1 983 222 228 LYS CA C 58.314 0.012 1 984 222 228 LYS CB C 31.499 0.080 1 985 222 228 LYS N N 117.014 0.109 1 986 223 229 ALA H H 7.638 0.011 1 987 223 229 ALA C C 178.779 0.014 1 988 223 229 ALA CA C 55.682 0.013 1 989 223 229 ALA CB C 16.942 0.020 1 990 223 229 ALA N N 122.107 0.054 1 991 224 230 LEU H H 7.898 0.005 1 992 224 230 LEU C C 179.055 0.037 1 993 224 230 LEU CA C 57.450 0.039 1 994 224 230 LEU CB C 41.080 0.044 1 995 224 230 LEU N N 117.147 0.055 1 996 225 231 TYR H H 7.554 0.005 1 997 225 231 TYR C C 176.339 0.014 1 998 225 231 TYR CA C 59.464 0.010 1 999 225 231 TYR CB C 38.128 0.011 1 1000 225 231 TYR N N 119.677 0.070 1 1001 226 232 LEU H H 8.033 0.009 1 1002 226 232 LEU C C 178.410 0.000 1 1003 226 232 LEU CA C 57.312 0.000 1 1004 226 232 LEU CB C 41.507 0.000 1 1005 226 232 LEU N N 117.776 0.044 1 1006 227 233 LEU C C 179.117 0.000 1 1007 227 233 LEU CA C 58.000 0.006 1 1008 228 234 LYS H H 8.324 0.005 1 1009 228 234 LYS C C 179.725 0.012 1 1010 228 234 LYS CA C 59.455 0.104 1 1011 228 234 LYS CB C 31.514 0.000 1 1012 228 234 LYS N N 117.309 0.062 1 1013 229 235 LEU H H 8.130 0.013 1 1014 229 235 LEU C C 179.039 0.007 1 1015 229 235 LEU CA C 57.580 0.040 1 1016 229 235 LEU CB C 41.394 0.000 1 1017 229 235 LEU N N 120.706 0.054 1 1018 230 236 ALA H H 8.331 0.014 1 1019 230 236 ALA C C 178.523 0.038 1 1020 230 236 ALA CA C 54.476 0.119 1 1021 230 236 ALA CB C 17.834 0.000 1 1022 230 236 ALA N N 118.866 0.075 1 1023 231 237 GLN H H 7.648 0.007 1 1024 231 237 GLN C C 175.711 0.012 1 1025 231 237 GLN CA C 55.002 0.075 1 1026 231 237 GLN CB C 29.194 0.022 1 1027 231 237 GLN N N 112.511 0.073 1 1028 232 238 ASN H H 8.195 0.017 1 1029 232 238 ASN CA C 53.470 0.000 1 1030 232 238 ASN CB C 37.013 0.000 1 1031 232 238 ASN N N 117.795 0.051 1 1032 249 255 TYR CA C 57.092 0.000 1 1033 250 256 LEU H H 8.073 0.032 1 1034 250 256 LEU CA C 54.128 0.009 1 1035 250 256 LEU CB C 40.911 0.000 1 1036 250 256 LEU N N 122.183 0.122 1 1037 251 257 THR H H 8.663 0.002 1 1038 251 257 THR C C 173.545 0.000 1 1039 251 257 THR CA C 62.923 0.033 1 1040 251 257 THR CB C 68.604 0.065 1 1041 251 257 THR N N 120.493 0.058 1 1042 252 258 LEU H H 7.984 0.006 1 1043 252 258 LEU C C 175.412 0.000 1 1044 252 258 LEU CA C 52.609 0.000 1 1045 252 258 LEU CB C 38.984 0.000 1 1046 252 258 LEU N N 127.308 0.089 1 1047 253 259 PRO C C 175.423 0.000 1 1048 253 259 PRO CA C 64.076 0.020 1 1049 253 259 PRO CB C 30.367 0.000 1 1050 254 260 TYR H H 6.721 0.005 1 1051 254 260 TYR C C 173.059 0.001 1 1052 254 260 TYR CA C 54.404 0.027 1 1053 254 260 TYR CB C 38.364 0.000 1 1054 254 260 TYR N N 111.457 0.087 1 1055 255 261 ASN H H 8.357 0.003 1 1056 255 261 ASN C C 175.937 0.013 1 1057 255 261 ASN CA C 52.845 0.016 1 1058 255 261 ASN CB C 36.808 0.000 1 1059 255 261 ASN N N 117.880 0.071 1 1060 256 262 THR H H 8.322 0.005 1 1061 256 262 THR C C 172.076 0.000 1 1062 256 262 THR CA C 61.086 0.000 1 1063 256 262 THR CB C 68.678 0.000 1 1064 256 262 THR N N 117.880 0.073 1 1065 257 263 ARG C C 174.160 0.000 1 1066 257 263 ARG CA C 55.324 0.088 1 1067 258 264 ASP H H 8.665 0.009 1 1068 258 264 ASP C C 177.885 0.000 1 1069 258 264 ASP CA C 53.460 0.036 1 1070 258 264 ASP CB C 40.812 0.007 1 1071 258 264 ASP N N 122.368 0.088 1 1072 259 265 VAL H H 8.618 0.006 1 1073 259 265 VAL C C 176.513 0.000 1 1074 259 265 VAL CA C 66.422 0.021 1 1075 259 265 VAL CB C 31.086 0.006 1 1076 259 265 VAL N N 128.493 0.049 1 1077 260 266 LYS H H 8.308 0.008 1 1078 260 266 LYS C C 178.853 0.041 1 1079 260 266 LYS CA C 58.860 0.045 1 1080 260 266 LYS CB C 31.349 0.000 1 1081 260 266 LYS N N 117.471 0.113 1 1082 261 267 VAL H H 7.253 0.012 1 1083 261 267 VAL C C 177.217 0.014 1 1084 261 267 VAL CA C 63.870 0.062 1 1085 261 267 VAL CB C 31.502 0.043 1 1086 261 267 VAL N N 117.859 0.096 1 1087 262 268 ILE H H 7.627 0.012 1 1088 262 268 ILE C C 178.328 0.018 1 1089 262 268 ILE CA C 64.321 0.082 1 1090 262 268 ILE CB C 38.649 0.063 1 1091 262 268 ILE N N 117.193 0.054 1 1092 263 269 LEU H H 8.627 0.020 1 1093 263 269 LEU C C 174.777 0.000 1 1094 263 269 LEU CA C 59.839 0.000 1 1095 263 269 LEU CB C 38.756 0.000 1 1096 263 269 LEU N N 120.009 0.052 1 1097 264 270 PRO C C 179.687 0.000 1 1098 264 270 PRO CA C 66.040 0.016 1 1099 264 270 PRO CB C 30.348 0.000 1 1100 265 271 TYR H H 7.349 0.003 1 1101 265 271 TYR C C 176.915 0.001 1 1102 265 271 TYR CA C 61.515 0.037 1 1103 265 271 TYR CB C 37.539 0.000 1 1104 265 271 TYR N N 115.953 0.041 1 1105 266 272 LEU H H 8.058 0.010 1 1106 266 272 LEU C C 178.161 0.022 1 1107 266 272 LEU CA C 57.431 0.067 1 1108 266 272 LEU CB C 41.618 0.017 1 1109 266 272 LEU N N 121.736 0.078 1 1110 267 273 LYS H H 8.682 0.006 1 1111 267 273 LYS C C 178.073 0.009 1 1112 267 273 LYS CA C 60.500 0.048 1 1113 267 273 LYS CB C 30.906 0.000 1 1114 267 273 LYS N N 117.026 0.053 1 1115 268 274 LYS H H 7.396 0.008 1 1116 268 274 LYS C C 178.554 0.007 1 1117 268 274 LYS CA C 59.603 0.033 1 1118 268 274 LYS CB C 31.513 0.000 1 1119 268 274 LYS N N 119.245 0.044 1 1120 269 275 ALA H H 8.203 0.009 1 1121 269 275 ALA C C 179.983 0.008 1 1122 269 275 ALA CA C 54.978 0.015 1 1123 269 275 ALA CB C 16.426 0.006 1 1124 269 275 ALA N N 121.961 0.050 1 1125 270 276 ILE H H 8.326 0.009 1 1126 270 276 ILE C C 177.295 0.004 1 1127 270 276 ILE CA C 65.561 0.062 1 1128 270 276 ILE CB C 37.525 0.024 1 1129 270 276 ILE N N 118.900 0.091 1 1130 271 277 ASN H H 8.650 0.008 1 1131 271 277 ASN C C 178.303 0.000 1 1132 271 277 ASN CA C 56.555 0.034 1 1133 271 277 ASN CB C 37.640 0.005 1 1134 271 277 ASN N N 120.083 0.054 1 1135 272 278 GLU H H 8.337 0.005 1 1136 272 278 GLU C C 178.946 0.016 1 1137 272 278 GLU CA C 58.919 0.019 1 1138 272 278 GLU CB C 29.032 0.041 1 1139 272 278 GLU N N 118.459 0.065 1 1140 273 279 ALA H H 8.367 0.011 1 1141 273 279 ALA C C 180.868 0.002 1 1142 273 279 ALA CA C 54.798 0.021 1 1143 273 279 ALA CB C 17.576 0.000 1 1144 273 279 ALA N N 121.920 0.088 1 1145 274 280 TYR H H 8.888 0.009 1 1146 274 280 TYR C C 178.504 0.055 1 1147 274 280 TYR CA C 61.769 0.075 1 1148 274 280 TYR CB C 37.927 0.010 1 1149 274 280 TYR N N 118.077 0.068 1 1150 275 281 ASN H H 7.716 0.006 1 1151 275 281 ASN C C 176.246 0.005 1 1152 275 281 ASN CA C 54.918 0.026 1 1153 275 281 ASN CB C 38.627 0.014 1 1154 275 281 ASN N N 116.109 0.060 1 1155 276 282 LYS H H 7.371 0.005 1 1156 276 282 LYS C C 176.692 0.030 1 1157 276 282 LYS CA C 55.635 0.023 1 1158 276 282 LYS CB C 32.607 0.024 1 1159 276 282 LYS N N 116.316 0.076 1 1160 277 283 VAL H H 7.267 0.004 1 1161 277 283 VAL C C 174.760 0.000 1 1162 277 283 VAL CA C 60.748 0.008 1 1163 277 283 VAL CB C 32.682 0.000 1 1164 277 283 VAL N N 114.614 0.067 1 1165 278 284 ASN C C 174.072 0.000 1 1166 278 284 ASN CA C 52.259 0.000 1 1167 279 285 GLY H H 7.253 0.008 1 1168 279 285 GLY C C 171.572 0.008 1 1169 279 285 GLY CA C 44.470 0.005 1 1170 279 285 GLY N N 106.431 0.058 1 1171 280 286 ILE H H 8.229 0.004 1 1172 280 286 ILE C C 173.621 0.000 1 1173 280 286 ILE CA C 56.542 0.000 1 1174 280 286 ILE CB C 39.027 0.000 1 1175 280 286 ILE N N 118.033 0.072 1 1176 281 287 PRO HA H 4.594 0.000 1 1177 281 287 PRO C C 176.478 0.000 1 1178 281 287 PRO CA C 62.343 0.028 1 1179 281 287 PRO CB C 32.346 0.000 1 1180 282 288 MET H H 8.059 0.005 1 1181 282 288 MET C C 174.553 0.001 1 1182 282 288 MET CA C 55.990 0.028 1 1183 282 288 MET CB C 34.454 0.010 1 1184 282 288 MET N N 115.170 0.047 1 1185 283 289 ARG H H 7.990 0.004 1 1186 283 289 ARG C C 173.649 0.001 1 1187 283 289 ARG CA C 54.730 0.046 1 1188 283 289 ARG CB C 33.950 0.006 1 1189 283 289 ARG N N 119.380 0.081 1 1190 284 290 ILE H H 8.161 0.007 1 1191 284 290 ILE HA H 5.473 0.000 1 1192 284 290 ILE C C 172.580 0.002 1 1193 284 290 ILE CA C 58.624 0.019 1 1194 284 290 ILE CB C 41.138 0.026 1 1195 284 290 ILE N N 123.113 0.050 1 1196 285 291 THR H H 8.375 0.003 1 1197 285 291 THR HA H 4.944 0.011 1 1198 285 291 THR C C 173.465 0.000 1 1199 285 291 THR CA C 61.477 0.070 1 1200 285 291 THR CB C 70.809 0.026 1 1201 285 291 THR N N 122.181 0.070 1 1202 286 292 VAL H H 8.762 0.006 1 1203 286 292 VAL HA H 4.528 0.000 1 1204 286 292 VAL C C 173.144 0.015 1 1205 286 292 VAL CA C 61.706 0.069 1 1206 286 292 VAL CB C 32.731 0.064 1 1207 286 292 VAL N N 127.023 0.062 1 1208 287 293 ILE H H 8.537 0.010 1 1209 287 293 ILE HA H 4.563 0.000 1 1210 287 293 ILE C C 173.300 0.029 1 1211 287 293 ILE CA C 60.108 0.037 1 1212 287 293 ILE CB C 40.235 0.098 1 1213 287 293 ILE N N 127.079 0.049 1 1214 288 294 ALA H H 9.343 0.008 1 1215 288 294 ALA HA H 5.061 0.007 1 1216 288 294 ALA C C 174.781 0.008 1 1217 288 294 ALA CA C 49.922 0.020 1 1218 288 294 ALA CB C 20.583 0.053 1 1219 288 294 ALA N N 129.070 0.077 1 1220 289 295 ILE H H 8.614 0.004 1 1221 289 295 ILE C C 176.657 0.004 1 1222 289 295 ILE CA C 59.203 0.075 1 1223 289 295 ILE CB C 36.020 0.048 1 1224 289 295 ILE N N 122.874 0.064 1 1225 290 296 MET H H 9.011 0.007 1 1226 290 296 MET C C 179.821 0.008 1 1227 290 296 MET CA C 53.490 0.006 1 1228 290 296 MET CB C 30.400 0.008 1 1229 290 296 MET N N 124.037 0.043 1 1230 291 297 GLU H H 8.424 0.007 1 1231 291 297 GLU C C 174.669 0.035 1 1232 291 297 GLU CA C 58.351 0.033 1 1233 291 297 GLU CB C 30.395 0.065 1 1234 291 297 GLU N N 116.919 0.075 1 1235 292 298 ASP H H 7.905 0.015 1 1236 292 298 ASP C C 176.698 0.000 1 1237 292 298 ASP CA C 52.715 0.029 1 1238 292 298 ASP CB C 39.552 0.024 1 1239 292 298 ASP N N 118.738 0.036 1 1240 293 299 LEU H H 8.257 0.007 1 1241 293 299 LEU C C 175.656 0.043 1 1242 293 299 LEU CA C 56.516 0.089 1 1243 293 299 LEU CB C 36.936 0.000 1 1244 293 299 LEU N N 113.107 0.084 1 1245 294 300 ASP H H 7.605 0.006 1 1246 294 300 ASP HA H 4.618 0.024 1 1247 294 300 ASP C C 175.087 0.000 1 1248 294 300 ASP CA C 53.741 0.005 1 1249 294 300 ASP CB C 41.092 0.028 1 1250 294 300 ASP N N 119.088 0.098 1 1251 295 301 ILE H H 7.972 0.011 1 1252 295 301 ILE HA H 4.775 0.000 1 1253 295 301 ILE C C 175.547 0.003 1 1254 295 301 ILE CA C 60.221 0.074 1 1255 295 301 ILE CB C 39.625 0.039 1 1256 295 301 ILE N N 120.156 0.046 1 1257 296 302 LEU H H 9.116 0.012 1 1258 296 302 LEU C C 175.034 0.008 1 1259 296 302 LEU CA C 53.270 0.040 1 1260 296 302 LEU CB C 44.779 0.012 1 1261 296 302 LEU N N 129.124 0.072 1 1262 297 303 SER H H 8.298 0.003 1 1263 297 303 SER C C 173.537 0.080 1 1264 297 303 SER CA C 56.484 0.017 1 1265 297 303 SER CB C 66.961 0.034 1 1266 297 303 SER N N 113.896 0.081 1 1267 298 304 LYS H H 8.523 0.005 1 1268 298 304 LYS CA C 56.580 0.000 1 1269 298 304 LYS CB C 35.319 0.000 1 1270 298 304 LYS N N 122.203 0.051 1 1271 299 305 GLY H H 8.510 0.007 1 1272 299 305 GLY HA2 H 3.883 0.000 2 1273 299 305 GLY HA3 H 4.513 0.000 2 1274 299 305 GLY C C 172.543 0.001 1 1275 299 305 GLY CA C 45.051 0.020 1 1276 299 305 GLY N N 113.744 0.038 1 1277 300 306 LYS H H 8.538 0.009 1 1278 300 306 LYS C C 172.912 0.004 1 1279 300 306 LYS CA C 55.755 0.018 1 1280 300 306 LYS CB C 36.839 0.064 1 1281 300 306 LYS N N 118.716 0.092 1 1282 301 307 LYS H H 8.041 0.007 1 1283 301 307 LYS HA H 5.185 0.000 1 1284 301 307 LYS C C 174.978 0.037 1 1285 301 307 LYS CA C 54.031 0.014 1 1286 301 307 LYS CB C 34.642 0.009 1 1287 301 307 LYS N N 124.345 0.054 1 1288 302 308 PHE H H 9.114 0.005 1 1289 302 308 PHE HB3 H 2.895 0.000 1 1290 302 308 PHE HD1 H 7.280 0.000 3 1291 302 308 PHE HD2 H 7.280 0.000 3 1292 302 308 PHE C C 175.578 0.000 1 1293 302 308 PHE CA C 56.467 0.000 1 1294 302 308 PHE CB C 41.334 0.000 1 1295 302 308 PHE N N 124.672 0.064 1 1296 304 310 HIS C C 174.450 0.000 1 1297 304 310 HIS CA C 53.795 0.064 1 1298 305 311 GLY H H 8.203 0.004 1 1299 305 311 GLY C C 173.074 0.007 1 1300 305 311 GLY CA C 44.712 0.044 1 1301 305 311 GLY N N 104.941 0.037 1 1302 306 312 ILE H H 8.374 0.002 1 1303 306 312 ILE C C 175.994 0.000 1 1304 306 312 ILE CA C 59.054 0.067 1 1305 306 312 ILE CB C 38.519 0.000 1 1306 306 312 ILE N N 122.380 0.059 1 1307 307 313 SER H H 8.702 0.009 1 1308 307 313 SER C C 174.135 0.009 1 1309 307 313 SER CA C 57.429 0.040 1 1310 307 313 SER CB C 64.467 0.000 1 1311 307 313 SER N N 125.821 0.082 1 1312 308 314 ILE H H 8.631 0.010 1 1313 308 314 ILE C C 174.521 0.008 1 1314 308 314 ILE CA C 64.328 0.066 1 1315 308 314 ILE CB C 36.536 0.036 1 1316 308 314 ILE N N 123.098 0.084 1 1317 309 315 ASP H H 7.526 0.007 1 1318 309 315 ASP C C 179.145 0.019 1 1319 309 315 ASP CA C 56.211 0.070 1 1320 309 315 ASP CB C 39.989 0.028 1 1321 309 315 ASP N N 116.187 0.087 1 1322 310 316 ASN H H 7.279 0.004 1 1323 310 316 ASN C C 176.969 0.006 1 1324 310 316 ASN CA C 54.610 0.038 1 1325 310 316 ASN CB C 38.404 0.007 1 1326 310 316 ASN N N 116.981 0.092 1 1327 311 317 ALA H H 8.560 0.008 1 1328 311 317 ALA C C 179.530 0.007 1 1329 311 317 ALA CA C 55.276 0.040 1 1330 311 317 ALA CB C 17.375 0.058 1 1331 311 317 ALA N N 125.118 0.073 1 1332 312 318 TYR H H 7.508 0.007 1 1333 312 318 TYR C C 178.810 0.007 1 1334 312 318 TYR CA C 58.947 0.054 1 1335 312 318 TYR CB C 37.008 0.003 1 1336 312 318 TYR N N 113.644 0.040 1 1337 313 319 LYS H H 7.163 0.008 1 1338 313 319 LYS C C 178.574 0.002 1 1339 313 319 LYS CA C 58.517 0.064 1 1340 313 319 LYS CB C 31.627 0.001 1 1341 313 319 LYS N N 119.117 0.045 1 1342 314 320 VAL H H 8.306 0.015 1 1343 314 320 VAL C C 178.301 0.014 1 1344 314 320 VAL CA C 65.053 0.025 1 1345 314 320 VAL CB C 31.578 0.004 1 1346 314 320 VAL N N 119.496 0.089 1 1347 315 321 ALA H H 8.824 0.008 1 1348 315 321 ALA C C 178.677 0.012 1 1349 315 321 ALA CA C 54.544 0.045 1 1350 315 321 ALA CB C 18.429 0.056 1 1351 315 321 ALA N N 119.715 0.070 1 1352 316 322 GLU H H 7.594 0.007 1 1353 316 322 GLU C C 177.630 0.007 1 1354 316 322 GLU CA C 59.746 0.051 1 1355 316 322 GLU CB C 28.151 0.014 1 1356 316 322 GLU N N 118.249 0.091 1 1357 317 323 ASP H H 7.885 0.012 1 1358 317 323 ASP C C 179.484 0.011 1 1359 317 323 ASP CA C 57.535 0.083 1 1360 317 323 ASP CB C 39.790 0.041 1 1361 317 323 ASP N N 119.965 0.055 1 1362 318 324 LEU H H 8.396 0.008 1 1363 318 324 LEU C C 178.431 0.033 1 1364 318 324 LEU CA C 57.522 0.068 1 1365 318 324 LEU CB C 40.881 0.000 1 1366 318 324 LEU N N 120.319 0.099 1 1367 319 325 LEU H H 8.350 0.007 1 1368 319 325 LEU C C 178.265 0.036 1 1369 319 325 LEU CA C 57.577 0.030 1 1370 319 325 LEU CB C 41.349 0.000 1 1371 319 325 LEU N N 118.937 0.046 1 1372 320 326 ARG H H 8.426 0.011 1 1373 320 326 ARG C C 179.404 0.020 1 1374 320 326 ARG CA C 60.153 0.046 1 1375 320 326 ARG CB C 29.219 0.022 1 1376 320 326 ARG N N 117.052 0.074 1 1377 321 327 GLU H H 7.957 0.006 1 1378 321 327 GLU C C 180.350 0.003 1 1379 321 327 GLU CA C 59.403 0.010 1 1380 321 327 GLU CB C 28.616 0.004 1 1381 321 327 GLU N N 118.371 0.056 1 1382 322 328 LEU H H 8.262 0.012 1 1383 322 328 LEU C C 178.348 0.038 1 1384 322 328 LEU CA C 58.207 0.016 1 1385 322 328 LEU CB C 40.714 0.003 1 1386 322 328 LEU N N 121.831 0.046 1 1387 323 329 LEU H H 7.640 0.008 1 1388 323 329 LEU HA H 4.517 0.023 1 1389 323 329 LEU C C 178.205 0.052 1 1390 323 329 LEU CA C 55.685 0.028 1 1391 323 329 LEU CB C 40.203 0.009 1 1392 323 329 LEU N N 115.801 0.055 1 1393 324 330 VAL H H 7.557 0.008 1 1394 324 330 VAL C C 176.800 0.011 1 1395 324 330 VAL CA C 64.241 0.011 1 1396 324 330 VAL CB C 31.263 0.000 1 1397 324 330 VAL N N 118.426 0.062 1 1398 325 331 ARG H H 7.488 0.011 1 1399 325 331 ARG C C 176.786 0.017 1 1400 325 331 ARG CA C 57.772 0.037 1 1401 325 331 ARG CB C 29.327 0.037 1 1402 325 331 ARG N N 120.156 0.132 1 1403 326 332 ASP H H 7.829 0.006 1 1404 326 332 ASP CA C 52.992 0.000 1 1405 326 332 ASP CB C 42.196 0.000 1 1406 326 332 ASP N N 118.538 0.088 1 1407 327 333 LYS C C 176.807 0.000 1 1408 327 333 LYS CA C 56.656 0.000 1 1409 328 334 ARG H H 8.324 0.007 1 1410 328 334 ARG C C 176.536 0.009 1 1411 328 334 ARG CA C 56.838 0.000 1 1412 328 334 ARG CB C 32.949 0.003 1 1413 328 334 ARG N N 117.412 0.078 1 1414 329 335 ARG H H 8.521 0.011 1 1415 329 335 ARG HA H 4.372 0.000 1 1416 329 335 ARG C C 175.743 0.007 1 1417 329 335 ARG CA C 57.001 0.025 1 1418 329 335 ARG CB C 33.050 0.007 1 1419 329 335 ARG N N 119.116 0.054 1 1420 330 336 ASN H H 8.971 0.003 1 1421 330 336 ASN HA H 4.561 0.022 1 1422 330 336 ASN C C 174.580 0.005 1 1423 330 336 ASN CA C 52.004 0.024 1 1424 330 336 ASN CB C 40.250 0.005 1 1425 330 336 ASN N N 116.596 0.045 1 1426 331 337 VAL H H 8.428 0.009 1 1427 331 337 VAL C C 173.655 0.030 1 1428 331 337 VAL CA C 62.883 0.035 1 1429 331 337 VAL CB C 31.477 0.014 1 1430 331 337 VAL N N 122.608 0.075 1 1431 332 338 ARG H H 9.165 0.006 1 1432 332 338 ARG C C 175.714 0.002 1 1433 332 338 ARG CA C 56.138 0.048 1 1434 332 338 ARG CB C 33.703 0.044 1 1435 332 338 ARG N N 124.530 0.071 1 1436 333 339 ARG H H 8.347 0.009 1 1437 333 339 ARG HA H 5.162 0.000 1 1438 333 339 ARG C C 173.010 0.011 1 1439 333 339 ARG CA C 53.865 0.028 1 1440 333 339 ARG CB C 33.397 0.002 1 1441 333 339 ARG N N 116.354 0.064 1 1442 334 340 ILE H H 8.915 0.007 1 1443 334 340 ILE HA H 5.552 0.006 1 1444 334 340 ILE C C 172.478 0.009 1 1445 334 340 ILE CA C 55.833 0.017 1 1446 334 340 ILE CB C 43.547 0.052 1 1447 334 340 ILE N N 120.029 0.073 1 1448 335 341 GLY H H 9.258 0.018 1 1449 335 341 GLY HA2 H 4.771 0.002 2 1450 335 341 GLY HA3 H 3.489 0.000 2 1451 335 341 GLY C C 171.298 0.006 1 1452 335 341 GLY CA C 44.932 0.024 1 1453 335 341 GLY N N 112.834 0.066 1 1454 336 342 VAL H H 8.207 0.008 1 1455 336 342 VAL HA H 5.311 0.006 1 1456 336 342 VAL C C 173.303 0.027 1 1457 336 342 VAL CA C 58.584 0.015 1 1458 336 342 VAL CB C 35.619 0.007 1 1459 336 342 VAL N N 113.363 0.106 1 1460 337 343 LYS H H 8.690 0.008 1 1461 337 343 LYS C C 175.291 0.018 1 1462 337 343 LYS CA C 54.592 0.077 1 1463 337 343 LYS CB C 35.794 0.000 1 1464 337 343 LYS N N 123.066 0.075 1 1465 338 344 LEU H H 8.866 0.010 1 1466 338 344 LEU HA H 5.061 0.000 1 1467 338 344 LEU C C 174.817 0.005 1 1468 338 344 LEU CA C 52.816 0.017 1 1469 338 344 LEU CB C 42.035 0.011 1 1470 338 344 LEU N N 128.477 0.115 1 1471 339 345 ASP H H 8.501 0.007 1 1472 339 345 ASP C C 174.241 0.000 1 1473 339 345 ASP CA C 52.983 0.000 1 1474 339 345 ASP CB C 44.497 0.000 1 1475 339 345 ASP N N 120.475 0.067 1 stop_ save_ save_Dbh_50C_Chemical_Shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' stop_ loop_ _Sample_label $15N_DbhS $13C-15N-2H_DbhS $14N_Lys_15N_DbhS $14N_Arg-_15N_DbhS $14N_His_-_15N_DbhS $15N_Asp_-_14N_DbhS $14N_Met_-_15N_DbhS $14N_Arg_Asn_Gly_Ser_-_15N_DbhS $14N_Gly_15N_DbhS $13CLeu_15N-2H_DbhS stop_ _Sample_conditions_label $50C _Chem_shift_reference_set_label $2_2-dimethyl-2-silapentane-sulfonic_acid _Mol_system_component_name 'DbhS C31S' _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 97 103 ASP H H 8.812 0.005 1 2 97 103 ASP C C 176.698 0.000 1 3 97 103 ASP CA C 56.618 0.000 1 4 97 103 ASP CB C 40.808 0.000 1 5 97 103 ASP N N 121.079 0.036 1 6 98 104 LYS H H 7.522 0.003 1 7 98 104 LYS C C 174.172 0.000 1 8 98 104 LYS CA C 55.338 0.016 1 9 98 104 LYS CB C 34.927 0.000 1 10 98 104 LYS N N 115.523 0.054 1 11 100 106 GLU H H 9.223 0.005 1 12 100 106 GLU C C 175.286 0.000 1 13 100 106 GLU CA C 54.500 0.000 1 14 100 106 GLU CB C 31.750 0.000 1 15 100 106 GLU N N 127.619 0.062 1 16 101 107 VAL H H 8.826 0.002 1 17 101 107 VAL C C 175.682 0.000 1 18 101 107 VAL CA C 63.021 0.000 1 19 101 107 VAL CB C 30.330 0.000 1 20 101 107 VAL N N 128.399 0.083 1 21 102 108 ALA H H 8.280 0.000 1 22 102 108 ALA C C 177.261 0.000 1 23 102 108 ALA CA C 53.031 0.000 1 24 102 108 ALA CB C 19.669 0.000 1 25 102 108 ALA N N 133.903 0.000 1 26 103 109 SER H H 8.468 0.001 1 27 103 109 SER CA C 56.420 0.000 1 28 103 109 SER CB C 63.929 0.000 1 29 103 109 SER N N 111.912 0.012 1 30 108 114 TYR H H 8.941 0.007 1 31 108 114 TYR C C 174.720 0.000 1 32 108 114 TYR CA C 57.074 0.000 1 33 108 114 TYR CB C 40.780 0.000 1 34 108 114 TYR N N 116.003 0.092 1 35 109 115 LEU H H 10.063 0.005 1 36 109 115 LEU C C 175.817 0.000 1 37 109 115 LEU CA C 53.800 0.052 1 38 109 115 LEU N N 122.674 0.154 1 39 110 116 ASP H H 8.663 0.005 1 40 110 116 ASP CA C 53.358 0.000 1 41 110 116 ASP CB C 41.839 0.000 1 42 110 116 ASP N N 122.779 0.113 1 stop_ save_