data_50385 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Proton solid-state NMR assignment of pRN1 ; _BMRB_accession_number 50385 _BMRB_flat_file_name bmr50385.str _Entry_type original _Submission_date 2020-07-10 _Accession_date 2020-07-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lacabanne Denis . . 2 Boudet Julien . . 3 Malar 'Alexander A.' . . 4 Wu Pengzhi . . 5 Salmon Loic . . 6 Allain 'Frederic H.-T.' . . 7 Meier 'Beat H.' . . 8 Wiegand Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 303 "13C chemical shifts" 169 "15N chemical shifts" 172 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-10 update BMRB 'update entry citation' 2020-07-18 original author 'original release' stop_ _Original_release_date 2020-07-10 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein Side-Chain-DNA Contacts Probed by Fast Magic-Angle Spinning NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33238710 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lacabanne Denis . . 2 Boudet Julien . . 3 Malar 'Alexander A.' . . 4 Wu Pengzhi . . 5 Cadalbert Riccardo . . 6 Salmon Loic . . 7 Allain 'Frederic H.-T.' . . 8 Meier 'Beat H.' . . 9 Wiegand Thomas . . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_volume 124 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11089 _Page_last 11097 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name pRN1_ATP_DNA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pRN1 $entity_1 ATP $entity_ATP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state unknown _Details none ############################## # Polymer residue sequence # ############################## _Residue_count 370 _Mol_residue_sequence ; MINKRSKVILHGNVKKTRRT GVYMISLDNSGNKDFSSNFS SERIRYAKWFLEHGFNIIPI DPESKKPVLKEWQKYSHEMP SDEEKQRFLKMIEEGYNYAI PGGQKGLVILDFESKEKLKA WIGESALEELCRKTLCTNTV HGGIHIYVLSNDIPPHKINP LFEENGKGIIDLQSYNSYVL GLGSCVNHLHCTTDKCPWKE QNYTTCYTLYNELKEISKVD LKSLLRFLAEKGKRLGITLS KTAKEWLEGKKEEEDTVVEF EELRKELVKRDSGKPVEKIK EEICTKSPPKLIKEIICENK TYADVNIDRSRGDWHVILYL MKHGVTDPDKILELLPRDSK AKENEKWNTQKYFVITLSKA WSVVKKYLEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 ASN 4 LYS 5 ARG 6 SER 7 LYS 8 VAL 9 ILE 10 LEU 11 HIS 12 GLY 13 ASN 14 VAL 15 LYS 16 LYS 17 THR 18 ARG 19 ARG 20 THR 21 GLY 22 VAL 23 TYR 24 MET 25 ILE 26 SER 27 LEU 28 ASP 29 ASN 30 SER 31 GLY 32 ASN 33 LYS 34 ASP 35 PHE 36 SER 37 SER 38 ASN 39 PHE 40 SER 41 SER 42 GLU 43 ARG 44 ILE 45 ARG 46 TYR 47 ALA 48 LYS 49 TRP 50 PHE 51 LEU 52 GLU 53 HIS 54 GLY 55 PHE 56 ASN 57 ILE 58 ILE 59 PRO 60 ILE 61 ASP 62 PRO 63 GLU 64 SER 65 LYS 66 LYS 67 PRO 68 VAL 69 LEU 70 LYS 71 GLU 72 TRP 73 GLN 74 LYS 75 TYR 76 SER 77 HIS 78 GLU 79 MET 80 PRO 81 SER 82 ASP 83 GLU 84 GLU 85 LYS 86 GLN 87 ARG 88 PHE 89 LEU 90 LYS 91 MET 92 ILE 93 GLU 94 GLU 95 GLY 96 TYR 97 ASN 98 TYR 99 ALA 100 ILE 101 PRO 102 GLY 103 GLY 104 GLN 105 LYS 106 GLY 107 LEU 108 VAL 109 ILE 110 LEU 111 ASP 112 PHE 113 GLU 114 SER 115 LYS 116 GLU 117 LYS 118 LEU 119 LYS 120 ALA 121 TRP 122 ILE 123 GLY 124 GLU 125 SER 126 ALA 127 LEU 128 GLU 129 GLU 130 LEU 131 CYS 132 ARG 133 LYS 134 THR 135 LEU 136 CYS 137 THR 138 ASN 139 THR 140 VAL 141 HIS 142 GLY 143 GLY 144 ILE 145 HIS 146 ILE 147 TYR 148 VAL 149 LEU 150 SER 151 ASN 152 ASP 153 ILE 154 PRO 155 PRO 156 HIS 157 LYS 158 ILE 159 ASN 160 PRO 161 LEU 162 PHE 163 GLU 164 GLU 165 ASN 166 GLY 167 LYS 168 GLY 169 ILE 170 ILE 171 ASP 172 LEU 173 GLN 174 SER 175 TYR 176 ASN 177 SER 178 TYR 179 VAL 180 LEU 181 GLY 182 LEU 183 GLY 184 SER 185 CYS 186 VAL 187 ASN 188 HIS 189 LEU 190 HIS 191 CYS 192 THR 193 THR 194 ASP 195 LYS 196 CYS 197 PRO 198 TRP 199 LYS 200 GLU 201 GLN 202 ASN 203 TYR 204 THR 205 THR 206 CYS 207 TYR 208 THR 209 LEU 210 TYR 211 ASN 212 GLU 213 LEU 214 LYS 215 GLU 216 ILE 217 SER 218 LYS 219 VAL 220 ASP 221 LEU 222 LYS 223 SER 224 LEU 225 LEU 226 ARG 227 PHE 228 LEU 229 ALA 230 GLU 231 LYS 232 GLY 233 LYS 234 ARG 235 LEU 236 GLY 237 ILE 238 THR 239 LEU 240 SER 241 LYS 242 THR 243 ALA 244 LYS 245 GLU 246 TRP 247 LEU 248 GLU 249 GLY 250 LYS 251 LYS 252 GLU 253 GLU 254 GLU 255 ASP 256 THR 257 VAL 258 VAL 259 GLU 260 PHE 261 GLU 262 GLU 263 LEU 264 ARG 265 LYS 266 GLU 267 LEU 268 VAL 269 LYS 270 ARG 271 ASP 272 SER 273 GLY 274 LYS 275 PRO 276 VAL 277 GLU 278 LYS 279 ILE 280 LYS 281 GLU 282 GLU 283 ILE 284 CYS 285 THR 286 LYS 287 SER 288 PRO 289 PRO 290 LYS 291 LEU 292 ILE 293 LYS 294 GLU 295 ILE 296 ILE 297 CYS 298 GLU 299 ASN 300 LYS 301 THR 302 TYR 303 ALA 304 ASP 305 VAL 306 ASN 307 ILE 308 ASP 309 ARG 310 SER 311 ARG 312 GLY 313 ASP 314 TRP 315 HIS 316 VAL 317 ILE 318 LEU 319 TYR 320 LEU 321 MET 322 LYS 323 HIS 324 GLY 325 VAL 326 THR 327 ASP 328 PRO 329 ASP 330 LYS 331 ILE 332 LEU 333 GLU 334 LEU 335 LEU 336 PRO 337 ARG 338 ASP 339 SER 340 LYS 341 ALA 342 LYS 343 GLU 344 ASN 345 GLU 346 LYS 347 TRP 348 ASN 349 THR 350 GLN 351 LYS 352 TYR 353 PHE 354 VAL 355 ILE 356 THR 357 LEU 358 SER 359 LYS 360 ALA 361 TRP 362 SER 363 VAL 364 VAL 365 LYS 366 LYS 367 TYR 368 LEU 369 GLU 370 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ATP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ATP (ADENOSINE-5'-TRIPHOSPHATE)" _BMRB_code ATP _PDB_code ATP _Molecular_mass 507.181 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Sulfolobus islandicus' 43080 Archaea . Sulfolobus islandicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 mg/mL '[U-100% 13C; U-100% 15N]' ATP 400 mg/mL 'natural abundance' DNA 400 mg/uL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . . DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name pRN1 _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 47 47 ALA H H 8.441 0.003 1 2 47 47 ALA HA H 3.807 0.000 1 3 47 47 ALA CA C 56.850 0.005 1 4 47 47 ALA N N 123.067 0.011 1 5 48 48 LYS H H 8.475 0.001 1 6 48 48 LYS HA H 3.917 0.000 1 7 48 48 LYS CA C 60.632 0.005 1 8 48 48 LYS N N 114.974 0.009 1 9 49 49 TRP H H 8.113 0.000 1 10 49 49 TRP HA H 4.425 0.000 1 11 49 49 TRP CA C 62.516 0.007 1 12 49 49 TRP N N 121.686 0.015 1 13 50 50 PHE H H 8.756 0.001 1 14 50 50 PHE HA H 4.078 0.000 1 15 50 50 PHE CA C 65.579 0.002 1 16 50 50 PHE N N 120.765 0.020 1 17 51 51 LEU H H 8.196 0.003 1 18 51 51 LEU HA H 4.179 0.000 1 19 51 51 LEU CA C 58.260 0.003 1 20 51 51 LEU N N 121.145 0.008 1 21 52 52 GLU H H 9.212 0.006 1 22 52 52 GLU HA H 4.670 0.000 1 23 52 52 GLU CA C 58.376 0.006 1 24 52 52 GLU N N 120.780 0.012 1 25 53 53 HIS H H 7.537 0.005 1 26 53 53 HIS HA H 4.199 0.000 1 27 53 53 HIS CA C 57.139 0.002 1 28 53 53 HIS N N 114.547 0.027 1 29 54 54 GLY H H 7.898 0.000 1 30 54 54 GLY HA2 H 3.665 0.000 2 31 54 54 GLY HA3 H 4.409 0.000 2 32 54 54 GLY CA C 45.885 0.000 1 33 54 54 GLY N N 106.381 0.016 1 34 55 55 PHE H H 8.209 0.004 1 35 55 55 PHE HA H 4.513 0.000 1 36 55 55 PHE CA C 57.806 0.008 1 37 55 55 PHE N N 117.946 0.022 1 38 56 56 ASN H H 10.429 0.019 1 39 56 56 ASN HA H 4.772 0.000 1 40 56 56 ASN CA C 53.285 0.013 1 41 56 56 ASN N N 120.194 0.016 1 42 57 57 ILE H H 7.600 0.006 1 43 57 57 ILE HA H 5.234 0.000 1 44 57 57 ILE CA C 58.539 0.006 1 45 57 57 ILE N N 109.483 0.035 1 46 61 61 ASP H H 8.153 0.000 1 47 61 61 ASP CA C 52.268 0.000 1 48 61 61 ASP N N 129.193 0.019 1 49 68 68 VAL H H 7.407 0.001 1 50 68 68 VAL HA H 3.950 0.002 1 51 68 68 VAL CA C 62.996 0.072 1 52 68 68 VAL N N 116.595 0.025 1 53 69 69 LEU H H 7.027 0.000 1 54 69 69 LEU N N 117.816 0.000 1 55 87 87 ARG H H 7.804 0.000 1 56 87 87 ARG CA C 59.506 0.174 1 57 87 87 ARG N N 121.683 0.017 1 58 88 88 PHE H H 8.447 0.002 1 59 88 88 PHE HA H 4.275 0.000 1 60 88 88 PHE CA C 57.467 0.001 1 61 88 88 PHE N N 119.121 0.038 1 62 89 89 LEU H H 8.116 0.004 1 63 89 89 LEU HA H 4.024 0.000 1 64 89 89 LEU CA C 58.810 0.005 1 65 89 89 LEU N N 119.158 0.010 1 66 90 90 LYS H H 7.768 0.015 1 67 90 90 LYS HA H 4.178 0.000 1 68 90 90 LYS CA C 59.306 0.022 1 69 90 90 LYS N N 121.726 0.032 1 70 91 91 MET H H 7.701 0.002 1 71 91 91 MET HA H 3.798 0.000 1 72 91 91 MET CA C 59.374 0.009 1 73 91 91 MET N N 117.043 0.024 1 74 92 92 ILE H H 8.108 0.000 1 75 92 92 ILE HA H 3.637 0.000 1 76 92 92 ILE CA C 65.243 0.007 1 77 92 92 ILE N N 121.847 0.061 1 78 93 93 GLU H H 8.751 0.006 1 79 93 93 GLU HA H 3.933 0.000 1 80 93 93 GLU CA C 59.734 0.020 1 81 93 93 GLU N N 123.734 0.024 1 82 94 94 GLU H H 7.933 0.000 1 83 94 94 GLU HA H 4.293 0.000 1 84 94 94 GLU CA C 57.003 0.004 1 85 94 94 GLU N N 116.658 0.008 1 86 95 95 GLY H H 7.694 0.004 1 87 95 95 GLY CA C 45.582 0.032 1 88 95 95 GLY N N 105.442 0.058 1 89 96 96 TYR H H 8.748 0.000 1 90 96 96 TYR N N 122.584 0.000 1 91 97 97 ASN H H 7.545 0.000 1 92 97 97 ASN HA H 5.069 0.000 1 93 97 97 ASN CA C 51.656 0.011 1 94 97 97 ASN N N 116.540 0.011 1 95 98 98 TYR H H 7.595 0.000 1 96 98 98 TYR HA H 5.254 0.000 1 97 98 98 TYR CA C 56.384 0.009 1 98 98 98 TYR N N 113.009 0.019 1 99 99 99 ALA H H 8.806 0.002 1 100 99 99 ALA HA H 4.759 0.000 1 101 99 99 ALA CA C 49.131 0.034 1 102 99 99 ALA N N 120.123 0.021 1 103 102 102 GLY H H 8.406 0.002 1 104 102 102 GLY CA C 43.365 0.004 1 105 102 102 GLY N N 106.042 0.013 1 106 106 106 GLY H H 8.223 0.004 1 107 106 106 GLY CA C 46.048 0.009 1 108 106 106 GLY N N 106.370 0.006 1 109 107 107 LEU H H 7.700 0.001 1 110 107 107 LEU N N 121.295 0.004 1 111 108 108 VAL H H 9.478 0.001 1 112 108 108 VAL HA H 3.914 0.000 1 113 108 108 VAL CA C 59.669 0.000 1 114 108 108 VAL N N 124.236 0.066 1 115 109 109 ILE H H 7.879 0.002 1 116 109 109 ILE HA H 3.854 0.000 1 117 109 109 ILE CA C 60.346 0.005 1 118 109 109 ILE N N 119.738 0.022 1 119 110 110 LEU H H 9.224 0.001 1 120 110 110 LEU HA H 4.295 0.000 1 121 110 110 LEU CA C 55.264 0.005 1 122 110 110 LEU N N 128.282 0.009 1 123 111 111 ASP H H 8.372 0.008 1 124 111 111 ASP HA H 4.705 0.000 1 125 111 111 ASP CA C 52.937 0.021 1 126 111 111 ASP N N 124.836 0.015 1 127 112 112 PHE H H 9.510 0.101 1 128 112 112 PHE CA C 57.836 0.002 1 129 112 112 PHE N N 124.766 0.045 1 130 114 114 SER H H 8.641 0.001 1 131 114 114 SER HA H 5.031 0.000 1 132 114 114 SER CA C 55.310 0.064 1 133 114 114 SER N N 110.096 0.335 1 134 115 115 LYS H H 9.350 0.000 1 135 115 115 LYS HA H 3.859 0.000 1 136 115 115 LYS CA C 60.074 0.019 1 137 115 115 LYS N N 131.081 0.049 1 138 122 122 ILE H H 8.302 0.004 1 139 122 122 ILE HA H 4.483 0.000 1 140 122 122 ILE CA C 61.457 0.104 1 141 122 122 ILE N N 106.279 0.011 1 142 123 123 GLY H H 7.524 0.000 1 143 123 123 GLY HA2 H 4.296 0.270 1 144 123 123 GLY CA C 44.863 0.022 1 145 123 123 GLY N N 112.824 0.042 1 146 124 124 GLU H H 8.702 0.004 1 147 124 124 GLU CA C 60.155 0.010 1 148 124 124 GLU N N 120.845 0.056 1 149 125 125 SER H H 8.766 0.012 1 150 125 125 SER HA H 4.274 0.000 1 151 125 125 SER CA C 62.146 0.083 1 152 125 125 SER N N 114.440 0.191 1 153 126 126 ALA H H 8.140 0.004 1 154 126 126 ALA HA H 4.159 0.000 1 155 126 126 ALA CA C 54.724 0.007 1 156 126 126 ALA N N 124.723 0.026 1 157 143 143 GLY H H 8.936 0.000 1 158 143 143 GLY HA2 H 4.034 0.000 1 159 143 143 GLY CA C 44.537 0.009 1 160 143 143 GLY N N 111.073 0.016 1 161 144 144 ILE H H 8.826 0.000 1 162 144 144 ILE HA H 4.107 0.000 1 163 144 144 ILE CA C 60.363 0.001 1 164 144 144 ILE N N 118.980 0.012 1 165 145 145 HIS H H 9.240 0.005 1 166 145 145 HIS HA H 5.873 0.000 1 167 145 145 HIS CA C 52.300 0.090 1 168 145 145 HIS N N 126.751 0.154 1 169 146 146 ILE H H 9.037 0.001 1 170 146 146 ILE CA C 61.838 0.004 1 171 146 146 ILE N N 122.358 0.015 1 172 147 147 TYR H H 8.959 0.001 1 173 147 147 TYR HA H 4.764 0.000 1 174 147 147 TYR CA C 57.453 0.059 1 175 147 147 TYR N N 130.214 0.084 1 176 148 148 VAL H H 8.886 0.008 1 177 148 148 VAL HA H 4.929 0.000 1 178 148 148 VAL CA C 59.767 0.009 1 179 148 148 VAL N N 115.357 0.045 1 180 149 149 LEU H H 8.466 0.005 1 181 149 149 LEU HA H 5.410 0.000 1 182 149 149 LEU CA C 52.485 0.048 1 183 149 149 LEU N N 118.510 0.019 1 184 150 150 SER H H 9.062 0.017 1 185 150 150 SER HA H 4.995 0.000 1 186 150 150 SER CA C 57.239 0.002 1 187 150 150 SER N N 112.653 0.128 1 188 162 162 PHE H H 7.108 0.003 1 189 162 162 PHE HA H 5.479 0.000 1 190 162 162 PHE CA C 56.151 0.027 1 191 162 162 PHE N N 109.202 0.032 1 192 163 163 GLU H H 9.566 0.002 1 193 163 163 GLU HA H 5.182 0.000 1 194 163 163 GLU CA C 53.823 0.171 1 195 163 163 GLU N N 119.081 0.023 1 196 164 164 GLU H H 9.035 0.003 1 197 164 164 GLU HA H 4.580 0.000 1 198 164 164 GLU CA C 55.085 0.000 1 199 164 164 GLU N N 120.749 0.024 1 200 165 165 ASN H H 9.678 0.022 1 201 165 165 ASN HA H 4.375 0.000 1 202 165 165 ASN CA C 54.608 0.004 1 203 165 165 ASN N N 128.108 0.039 1 204 166 166 GLY H H 8.794 0.011 1 205 166 166 GLY HA2 H 4.112 0.000 1 206 166 166 GLY CA C 45.405 0.097 1 207 166 166 GLY N N 103.107 0.107 1 208 167 167 LYS H H 7.710 0.004 1 209 167 167 LYS HA H 4.152 0.000 1 210 167 167 LYS CA C 54.312 0.003 1 211 167 167 LYS N N 120.551 0.013 1 212 168 168 GLY H H 9.064 0.000 1 213 168 168 GLY CA C 46.978 0.015 1 214 168 168 GLY N N 111.545 0.008 1 215 169 169 ILE H H 8.168 0.002 1 216 169 169 ILE HA H 4.023 0.000 1 217 169 169 ILE CA C 61.090 0.018 1 218 169 169 ILE N N 115.910 0.044 1 219 170 170 ILE H H 7.270 0.000 1 220 170 170 ILE CA C 59.502 0.006 1 221 170 170 ILE N N 120.207 0.047 1 222 171 171 ASP H H 8.276 0.004 1 223 171 171 ASP HA H 4.812 0.000 1 224 171 171 ASP CA C 53.554 0.032 1 225 171 171 ASP N N 127.737 0.098 1 226 172 172 LEU H H 8.851 0.001 1 227 172 172 LEU HA H 4.839 0.000 1 228 172 172 LEU CA C 54.155 0.081 1 229 172 172 LEU N N 123.364 0.014 1 230 173 173 GLN H H 9.063 0.002 1 231 173 173 GLN CA C 54.956 0.003 1 232 173 173 GLN N N 125.369 0.009 1 233 174 174 SER H H 6.737 0.002 1 234 174 174 SER HA H 4.653 0.000 1 235 174 174 SER CA C 54.446 0.067 1 236 174 174 SER N N 116.805 0.136 1 237 175 175 TYR H H 8.191 0.002 1 238 175 175 TYR CA C 60.487 0.000 1 239 175 175 TYR N N 120.807 0.009 1 240 177 177 SER H H 8.217 0.000 1 241 177 177 SER HA H 5.080 0.000 1 242 177 177 SER CA C 57.608 0.006 1 243 177 177 SER N N 110.786 0.068 1 244 178 178 TYR H H 7.577 0.007 1 245 178 178 TYR CA C 56.447 0.001 1 246 178 178 TYR N N 115.271 0.021 1 247 179 179 VAL H H 7.329 0.000 1 248 179 179 VAL HA H 4.521 0.000 1 249 179 179 VAL CA C 58.493 0.080 1 250 179 179 VAL N N 108.441 0.061 1 251 181 181 GLY CA C 43.207 0.000 1 252 181 181 GLY N N 101.809 0.000 1 253 203 203 TYR H H 8.126 0.011 1 254 203 203 TYR HA H 4.076 0.000 1 255 203 203 TYR CA C 58.255 0.008 1 256 203 203 TYR N N 128.810 0.047 1 257 212 212 GLU H H 9.997 0.006 1 258 212 212 GLU CA C 61.707 0.001 1 259 212 212 GLU N N 124.669 0.008 1 260 216 216 ILE H H 8.325 0.004 1 261 216 216 ILE HA H 3.988 0.000 1 262 216 216 ILE CA C 62.688 0.012 1 263 216 216 ILE N N 122.205 0.056 1 264 217 217 SER H H 8.769 0.006 1 265 217 217 SER HA H 4.599 0.000 1 266 217 217 SER CA C 58.170 0.009 1 267 217 217 SER N N 124.607 0.120 1 268 218 218 LYS H H 8.484 0.005 1 269 218 218 LYS HA H 5.228 0.000 1 270 218 218 LYS CA C 55.803 0.006 1 271 218 218 LYS N N 123.368 0.021 1 272 221 221 LEU H H 7.951 0.060 1 273 221 221 LEU CA C 58.954 0.146 1 274 221 221 LEU N N 130.615 0.202 1 275 222 222 LYS H H 8.853 0.020 1 276 222 222 LYS HA H 3.938 0.000 1 277 222 222 LYS CA C 62.267 0.028 1 278 222 222 LYS N N 118.154 0.067 1 279 223 223 SER H H 7.874 0.001 1 280 223 223 SER HA H 4.268 0.000 1 281 223 223 SER CA C 62.270 0.009 1 282 223 223 SER N N 114.777 0.040 1 283 224 224 LEU H H 8.170 0.012 1 284 224 224 LEU HA H 4.265 0.000 1 285 224 224 LEU CA C 58.798 0.000 1 286 224 224 LEU N N 124.140 0.041 1 287 227 227 PHE H H 8.281 0.002 1 288 227 227 PHE HA H 4.462 0.000 1 289 227 227 PHE CA C 61.276 0.002 1 290 227 227 PHE N N 123.761 0.016 1 291 228 228 LEU H H 8.415 0.004 1 292 228 228 LEU CA C 58.045 0.005 1 293 228 228 LEU N N 118.948 0.017 1 294 229 229 ALA H H 8.750 0.003 1 295 229 229 ALA CA C 55.442 0.014 1 296 229 229 ALA N N 124.047 0.034 1 297 230 230 GLU H H 8.142 0.000 1 298 230 230 GLU HA H 4.817 0.000 1 299 230 230 GLU CA C 59.645 0.010 1 300 230 230 GLU N N 122.075 0.018 1 301 231 231 LYS H H 8.057 0.002 1 302 231 231 LYS HA H 4.236 0.000 1 303 231 231 LYS CA C 56.719 0.003 1 304 231 231 LYS N N 116.395 0.028 1 305 232 232 GLY H H 8.316 0.025 1 306 232 232 GLY HA2 H 3.278 0.000 2 307 232 232 GLY HA3 H 3.586 0.000 2 308 232 232 GLY CA C 46.763 0.052 1 309 232 232 GLY N N 104.043 0.169 1 310 233 233 LYS H H 7.434 0.002 1 311 233 233 LYS HA H 4.515 0.000 1 312 233 233 LYS CA C 60.582 0.010 1 313 233 233 LYS N N 122.297 0.006 1 314 235 235 LEU H H 6.976 0.004 1 315 235 235 LEU CA C 56.051 0.002 1 316 235 235 LEU N N 121.623 0.003 1 317 236 236 GLY H H 7.655 0.003 1 318 236 236 GLY HA2 H 4.107 0.000 2 319 236 236 GLY HA3 H 3.775 0.000 2 320 236 236 GLY CA C 46.125 0.000 1 321 236 236 GLY N N 106.835 0.017 1 322 237 237 ILE H H 7.511 0.008 1 323 237 237 ILE HA H 4.512 0.000 1 324 237 237 ILE CA C 60.905 0.001 1 325 237 237 ILE N N 122.453 0.033 1 326 238 238 THR H H 9.015 0.011 1 327 238 238 THR HA H 4.792 0.000 1 328 238 238 THR CA C 59.468 0.002 1 329 238 238 THR N N 117.800 0.055 1 330 239 239 LEU H H 9.010 0.001 1 331 239 239 LEU HA H 4.126 0.000 1 332 239 239 LEU CA C 55.044 0.012 1 333 239 239 LEU N N 125.112 0.017 1 334 240 240 SER H H 7.993 0.001 1 335 240 240 SER HA H 4.275 0.000 1 336 240 240 SER CA C 57.207 0.018 1 337 240 240 SER N N 118.655 0.003 1 338 241 241 LYS H H 9.106 0.002 1 339 241 241 LYS HA H 3.984 0.000 1 340 241 241 LYS CA C 60.575 0.016 1 341 241 241 LYS N N 123.254 0.009 1 342 242 242 THR H H 8.405 0.002 1 343 242 242 THR HA H 4.068 0.000 1 344 242 242 THR CA C 65.911 0.017 1 345 242 242 THR N N 112.991 0.014 1 346 243 243 ALA H H 7.766 0.007 1 347 243 243 ALA HA H 4.142 0.000 1 348 243 243 ALA CA C 55.887 0.028 1 349 243 243 ALA N N 124.992 0.027 1 350 244 244 LYS H H 8.681 0.004 1 351 244 244 LYS HA H 3.486 0.000 1 352 244 244 LYS CA C 60.461 0.000 1 353 244 244 LYS N N 118.572 0.062 1 354 245 245 GLU H H 8.118 0.001 1 355 245 245 GLU CA C 59.422 0.002 1 356 245 245 GLU N N 117.521 0.018 1 357 246 246 TRP H H 7.905 0.001 1 358 246 246 TRP HA H 3.860 0.000 1 359 246 246 TRP CA C 60.417 0.011 1 360 246 246 TRP N N 120.441 0.014 1 361 263 263 LEU H H 7.854 0.004 1 362 263 263 LEU HA H 4.285 0.000 1 363 263 263 LEU CA C 57.872 0.007 1 364 263 263 LEU N N 122.513 0.031 1 365 264 264 ARG H H 8.610 0.001 1 366 264 264 ARG CA C 60.505 0.009 1 367 264 264 ARG N N 119.329 0.007 1 368 265 265 LYS H H 7.286 0.003 1 369 265 265 LYS CA C 59.822 0.004 1 370 265 265 LYS N N 115.795 0.009 1 371 266 266 GLU H H 7.544 0.003 1 372 266 266 GLU CA C 57.865 0.005 1 373 266 266 GLU N N 119.608 0.004 1 374 267 267 LEU H H 8.230 0.001 1 375 267 267 LEU CA C 57.276 0.004 1 376 267 267 LEU N N 118.826 0.002 1 377 268 268 VAL H H 8.514 0.003 1 378 268 268 VAL CA C 67.248 0.006 1 379 268 268 VAL N N 118.428 0.014 1 380 269 269 LYS H H 7.258 0.009 1 381 269 269 LYS HA H 4.017 0.000 1 382 269 269 LYS CA C 58.928 0.006 1 383 269 269 LYS N N 119.028 0.029 1 384 270 270 ARG H H 7.220 0.000 1 385 270 270 ARG CA C 55.112 0.081 1 386 270 270 ARG N N 115.497 0.006 1 387 271 271 ASP H H 6.927 0.000 1 388 271 271 ASP HA H 4.770 0.000 1 389 271 271 ASP CA C 56.031 0.003 1 390 271 271 ASP N N 121.680 0.075 1 391 272 272 SER H H 8.925 0.000 1 392 272 272 SER HA H 4.248 0.000 1 393 272 272 SER CA C 59.917 0.003 1 394 272 272 SER N N 118.577 0.009 1 395 273 273 GLY H H 8.997 0.000 1 396 273 273 GLY HA2 H 3.943 0.225 1 397 273 273 GLY CA C 45.959 0.013 1 398 273 273 GLY N N 111.355 0.009 1 399 274 274 LYS H H 7.740 0.000 1 400 274 274 LYS HA H 4.698 0.000 1 401 274 274 LYS CA C 54.525 0.002 1 402 274 274 LYS N N 120.592 0.007 1 403 275 275 PRO CA C 61.812 0.000 1 404 275 275 PRO N N 133.480 0.000 1 405 276 276 VAL H H 9.036 0.006 1 406 276 276 VAL HA H 3.617 0.000 1 407 276 276 VAL CA C 67.592 0.012 1 408 276 276 VAL N N 122.373 0.004 1 409 277 277 GLU H H 9.333 0.001 1 410 277 277 GLU HA H 4.016 0.000 1 411 277 277 GLU CA C 60.080 0.005 1 412 277 277 GLU N N 117.563 0.008 1 413 278 278 LYS H H 7.020 0.002 1 414 278 278 LYS HA H 4.264 0.000 1 415 278 278 LYS CA C 57.352 0.037 1 416 278 278 LYS N N 118.941 0.057 1 417 279 279 ILE CA C 66.217 0.000 1 418 279 279 ILE N N 121.091 0.000 1 419 280 280 LYS H H 8.215 0.001 1 420 280 280 LYS HA H 3.811 0.000 1 421 280 280 LYS CA C 58.316 0.006 1 422 280 280 LYS N N 116.599 0.079 1 423 281 281 GLU H H 7.405 0.004 1 424 281 281 GLU HA H 3.966 0.000 1 425 281 281 GLU CA C 59.640 0.003 1 426 281 281 GLU N N 118.106 0.003 1 427 282 282 GLU H H 8.453 0.001 1 428 282 282 GLU HA H 3.940 0.000 1 429 282 282 GLU CA C 59.556 0.010 1 430 282 282 GLU N N 119.277 0.014 1 431 283 283 ILE H H 8.399 0.000 1 432 283 283 ILE HA H 3.740 0.000 1 433 283 283 ILE CA C 64.911 0.004 1 434 283 283 ILE N N 117.027 0.103 1 435 284 284 CYS H H 8.387 0.008 1 436 284 284 CYS HA H 4.295 0.000 1 437 284 284 CYS CA C 58.061 0.025 1 438 284 284 CYS N N 113.427 0.184 1 439 285 285 THR H H 7.679 0.001 1 440 285 285 THR HA H 4.480 0.000 1 441 285 285 THR CA C 62.510 0.082 1 442 285 285 THR N N 109.546 0.002 1 443 286 286 LYS H H 7.045 0.001 1 444 286 286 LYS HA H 4.662 0.000 1 445 286 286 LYS CA C 55.275 0.017 1 446 286 286 LYS N N 122.383 0.017 1 447 287 287 SER H H 8.342 0.000 1 448 287 287 SER HA H 4.321 0.000 1 449 287 287 SER CA C 56.788 0.011 1 450 287 287 SER N N 114.069 0.031 1 451 294 294 GLU H H 8.168 0.001 1 452 294 294 GLU HA H 3.975 0.000 1 453 294 294 GLU CA C 59.439 0.001 1 454 294 294 GLU N N 117.539 0.003 1 455 295 295 ILE H H 8.169 0.000 1 456 295 295 ILE HA H 3.642 0.000 1 457 295 295 ILE CA C 61.066 0.006 1 458 295 295 ILE N N 116.278 0.021 1 459 296 296 ILE H H 8.671 0.005 1 460 296 296 ILE HA H 4.111 0.000 1 461 296 296 ILE CA C 62.880 0.000 1 462 296 296 ILE N N 115.953 0.016 1 463 297 297 CYS H H 7.476 0.001 1 464 297 297 CYS HA H 4.741 0.000 1 465 297 297 CYS CA C 56.175 0.003 1 466 297 297 CYS N N 115.930 0.003 1 467 298 298 GLU H H 7.555 0.005 1 468 298 298 GLU HA H 4.530 0.000 1 469 298 298 GLU CA C 55.514 0.317 1 470 298 298 GLU N N 115.447 0.029 1 471 299 299 ASN H H 7.062 0.000 1 472 299 299 ASN HA H 4.591 0.000 1 473 299 299 ASN CA C 54.670 0.024 1 474 299 299 ASN N N 113.530 0.007 1 475 300 300 LYS H H 8.093 0.000 1 476 300 300 LYS HA H 4.542 0.000 1 477 300 300 LYS CA C 56.023 0.001 1 478 300 300 LYS N N 117.314 0.001 1 479 301 301 THR H H 8.459 0.003 1 480 301 301 THR HA H 4.288 0.000 1 481 301 301 THR CA C 59.576 0.064 1 482 301 301 THR N N 108.287 0.047 1 483 302 302 TYR H H 9.758 0.008 1 484 302 302 TYR HA H 4.496 0.000 1 485 302 302 TYR CA C 60.143 0.011 1 486 302 302 TYR N N 122.324 0.031 1 487 303 303 ALA H H 8.912 0.000 1 488 303 303 ALA HA H 4.164 0.000 1 489 303 303 ALA CA C 54.903 0.005 1 490 303 303 ALA N N 121.396 0.054 1 491 304 304 ASP H H 7.982 0.000 1 492 304 304 ASP HA H 4.346 0.000 1 493 304 304 ASP CA C 57.120 0.000 1 494 304 304 ASP N N 117.360 0.016 1 495 305 305 VAL H H 7.463 0.010 1 496 305 305 VAL HA H 4.377 0.000 1 497 305 305 VAL CA C 60.637 0.007 1 498 305 305 VAL N N 110.973 0.083 1 499 306 306 ASN H H 8.097 0.013 1 500 306 306 ASN HA H 4.480 0.000 1 501 306 306 ASN CA C 54.245 0.025 1 502 306 306 ASN N N 117.687 0.047 1 503 307 307 ILE H H 7.825 0.005 1 504 307 307 ILE CA C 59.330 0.009 1 505 307 307 ILE N N 118.993 0.022 1 506 308 308 ASP H H 7.919 0.013 1 507 308 308 ASP HA H 4.557 0.000 1 508 308 308 ASP CA C 54.263 0.004 1 509 308 308 ASP N N 123.729 0.043 1 510 309 309 ARG H H 9.264 0.019 1 511 309 309 ARG CA C 57.480 0.003 1 512 309 309 ARG N N 119.994 0.108 1 513 310 310 SER H H 9.748 0.004 1 514 310 310 SER HA H 4.814 0.000 1 515 310 310 SER CA C 60.212 0.028 1 516 310 310 SER N N 113.930 0.016 1 517 311 311 ARG H H 8.033 0.041 1 518 311 311 ARG HA H 4.340 0.000 1 519 311 311 ARG CA C 60.798 0.138 1 520 311 311 ARG N N 129.103 0.008 1 521 312 312 GLY H H 8.116 0.034 1 522 312 312 GLY HA2 H 2.990 0.184 1 523 312 312 GLY CA C 48.661 0.092 1 524 312 312 GLY N N 110.159 0.289 1 525 313 313 ASP H H 8.726 0.007 1 526 313 313 ASP HA H 4.556 0.000 1 527 313 313 ASP CA C 57.559 0.004 1 528 313 313 ASP N N 120.222 0.016 1 529 314 314 TRP H H 8.095 0.000 1 530 314 314 TRP HA H 3.864 0.000 1 531 314 314 TRP CA C 60.457 0.001 1 532 314 314 TRP N N 118.297 0.015 1 533 315 315 HIS H H 8.393 0.000 1 534 315 315 HIS HA H 3.979 0.000 1 535 315 315 HIS CA C 60.089 0.014 1 536 315 315 HIS N N 112.262 0.012 1 537 316 316 VAL H H 8.880 0.004 1 538 316 316 VAL HA H 3.624 0.000 1 539 316 316 VAL CA C 67.474 0.005 1 540 316 316 VAL N N 121.194 0.001 1 541 317 317 ILE H H 8.876 0.003 1 542 317 317 ILE HA H 3.463 0.000 1 543 317 317 ILE CA C 67.318 0.050 1 544 317 317 ILE N N 119.469 0.020 1 545 318 318 LEU H H 8.115 0.002 1 546 318 318 LEU HA H 3.499 0.000 1 547 318 318 LEU CA C 58.838 0.003 1 548 318 318 LEU N N 118.816 0.027 1 549 324 324 GLY H H 7.815 0.000 1 550 324 324 GLY CA C 46.173 0.001 1 551 324 324 GLY N N 106.878 0.003 1 552 325 325 VAL H H 8.272 0.000 1 553 325 325 VAL HA H 4.440 0.000 1 554 325 325 VAL CA C 61.066 0.001 1 555 325 325 VAL N N 123.816 0.004 1 556 326 326 THR H H 8.067 0.005 1 557 326 326 THR HA H 4.369 0.000 1 558 326 326 THR CA C 60.733 0.089 1 559 326 326 THR N N 110.443 0.005 1 560 327 327 ASP H H 7.626 0.001 1 561 327 327 ASP HA H 4.175 0.000 1 562 327 327 ASP CA C 51.567 0.009 1 563 327 327 ASP N N 120.820 0.024 1 564 328 328 PRO CA C 65.069 0.000 1 565 328 328 PRO N N 138.518 0.000 1 566 330 330 LYS H H 7.565 0.001 1 567 330 330 LYS HA H 3.974 0.000 1 568 330 330 LYS CA C 59.807 0.003 1 569 330 330 LYS N N 120.894 0.120 1 570 331 331 ILE H H 7.861 0.000 1 571 331 331 ILE HA H 3.385 0.000 1 572 331 331 ILE CA C 66.321 0.024 1 573 331 331 ILE N N 116.561 0.043 1 574 332 332 LEU H H 8.130 0.001 1 575 332 332 LEU HA H 3.832 0.000 1 576 332 332 LEU CA C 58.370 0.000 1 577 332 332 LEU N N 116.165 0.005 1 578 333 333 GLU H H 7.154 0.000 1 579 333 333 GLU HA H 3.989 0.000 1 580 333 333 GLU CA C 58.562 0.031 1 581 333 333 GLU N N 115.301 0.008 1 582 334 334 LEU H H 7.523 0.005 1 583 334 334 LEU HA H 4.156 0.000 1 584 334 334 LEU CA C 55.752 0.005 1 585 334 334 LEU N N 118.619 0.014 1 586 335 335 LEU H H 7.292 0.001 1 587 335 335 LEU HA H 4.478 0.000 1 588 335 335 LEU CA C 52.910 0.054 1 589 335 335 LEU N N 119.328 0.026 1 590 336 336 PRO CA C 62.389 0.000 1 591 336 336 PRO N N 132.097 0.000 1 592 337 337 ARG H H 8.689 0.000 1 593 337 337 ARG HA H 3.981 0.000 1 594 337 337 ARG CA C 58.381 0.001 1 595 337 337 ARG N N 115.794 0.032 1 596 338 338 ASP H H 8.028 0.001 1 597 338 338 ASP HA H 4.758 0.000 1 598 338 338 ASP CA C 51.788 0.075 1 599 338 338 ASP N N 112.137 0.007 1 600 339 339 SER H H 7.700 0.001 1 601 339 339 SER HA H 4.566 0.000 1 602 339 339 SER CA C 59.899 0.005 1 603 339 339 SER N N 112.552 0.009 1 604 341 341 ALA H H 8.497 0.001 1 605 341 341 ALA HA H 4.462 0.000 1 606 341 341 ALA CA C 52.343 0.002 1 607 341 341 ALA N N 118.405 0.027 1 608 353 353 PHE H H 9.013 0.003 1 609 353 353 PHE CA C 59.409 0.000 1 610 353 353 PHE N N 124.753 0.001 1 611 355 355 ILE CA C 64.406 0.000 1 612 355 355 ILE N N 119.904 0.000 1 613 356 356 THR H H 7.718 0.004 1 614 356 356 THR HA H 4.072 0.000 1 615 356 356 THR CA C 67.450 0.047 1 616 356 356 THR N N 117.652 0.135 1 617 357 357 LEU H H 8.738 0.003 1 618 357 357 LEU HA H 3.529 0.000 1 619 357 357 LEU CA C 58.108 0.014 1 620 357 357 LEU N N 119.141 0.047 1 621 358 358 SER H H 8.385 0.002 1 622 358 358 SER HA H 4.106 0.000 1 623 358 358 SER CA C 62.042 0.017 1 624 358 358 SER N N 112.939 0.008 1 625 359 359 LYS H H 8.499 0.001 1 626 359 359 LYS HA H 4.017 0.000 1 627 359 359 LYS CA C 59.986 0.005 1 628 359 359 LYS N N 121.789 0.048 1 629 360 360 ALA H H 8.714 0.000 1 630 360 360 ALA HA H 3.476 0.000 1 631 360 360 ALA CA C 55.399 0.005 1 632 360 360 ALA N N 123.707 0.012 1 633 361 361 TRP H H 8.532 0.001 1 634 361 361 TRP HA H 4.747 0.000 1 635 361 361 TRP CA C 58.637 0.002 1 636 361 361 TRP N N 118.212 0.065 1 637 362 362 SER H H 7.756 0.000 1 638 362 362 SER HA H 3.862 0.000 1 639 362 362 SER CA C 62.246 0.000 1 640 362 362 SER N N 112.465 0.001 1 641 363 363 VAL H H 7.321 0.000 1 642 363 363 VAL HA H 3.660 0.000 1 643 363 363 VAL CA C 66.052 0.012 1 644 363 363 VAL N N 120.167 0.006 1 stop_ save_