data_27523 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the pRN1 helix bundle domain ; _BMRB_accession_number 27523 _BMRB_flat_file_name bmr27523.str _Entry_type original _Submission_date 2018-06-15 _Accession_date 2018-06-15 _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 Boudet Julien . . 2 Lipps Georg . . 3 Allain Frederic . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 568 "13C chemical shifts" 370 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-10 original BMRB . stop_ _Original_release_date 2018-06-15 save_ ############################# # Citation for this entry # ############################# save_citation_hbd _Saveframe_category entry_citation _Citation_full . _Citation_title ; A small helical bundle prepares primer synthesis by binding two ATP nucleotides that enhance sequence-specific recognition of the DNA tempate ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boudet Julien . . 2 Devillier Jean-Christophe . . 3 Wiegand Thomas . . 4 Salmon Loic . . 5 Meier Beat . . 6 Lipps Georg . . 7 Allain Frederic . . stop_ _Journal_abbreviation Cell _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'NMR study' 'dinucleotide formation' primase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'free helix bundle domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'helix bundle domain' $free_helix_bundle_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Nucleotides binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_free_helix_bundle_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common free_helix_bundle_domain _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'DNA binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; TVVEFEELRKELVKRDSGKP VEKIKEEICTKSPPKLIKEI ICENKTYADVNIDRSRGDWH VILYLMKHGVTDPDKILELL PRDSKAKENEKWNTQKYFVI TLSKAWSVVKKYLEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 256 THR 2 257 VAL 3 258 VAL 4 259 GLU 5 260 PHE 6 261 GLU 7 262 GLU 8 263 LEU 9 264 ARG 10 265 LYS 11 266 GLU 12 267 LEU 13 268 VAL 14 269 LYS 15 270 ARG 16 271 ASP 17 272 SER 18 273 GLY 19 274 LYS 20 275 PRO 21 276 VAL 22 277 GLU 23 278 LYS 24 279 ILE 25 280 LYS 26 281 GLU 27 282 GLU 28 283 ILE 29 284 CYS 30 285 THR 31 286 LYS 32 287 SER 33 288 PRO 34 289 PRO 35 290 LYS 36 291 LEU 37 292 ILE 38 293 LYS 39 294 GLU 40 295 ILE 41 296 ILE 42 297 CYS 43 298 GLU 44 299 ASN 45 300 LYS 46 301 THR 47 302 TYR 48 303 ALA 49 304 ASP 50 305 VAL 51 306 ASN 52 307 ILE 53 308 ASP 54 309 ARG 55 310 SER 56 311 ARG 57 312 GLY 58 313 ASP 59 314 TRP 60 315 HIS 61 316 VAL 62 317 ILE 63 318 LEU 64 319 TYR 65 320 LEU 66 321 MET 67 322 LYS 68 323 HIS 69 324 GLY 70 325 VAL 71 326 THR 72 327 ASP 73 328 PRO 74 329 ASP 75 330 LYS 76 331 ILE 77 332 LEU 78 333 GLU 79 334 LEU 80 335 LEU 81 336 PRO 82 337 ARG 83 338 ASP 84 339 SER 85 340 LYS 86 341 ALA 87 342 LYS 88 343 GLU 89 344 ASN 90 345 GLU 91 346 LYS 92 347 TRP 93 348 ASN 94 349 THR 95 350 GLN 96 351 LYS 97 352 TYR 98 353 PHE 99 354 VAL 100 355 ILE 101 356 THR 102 357 LEU 103 358 SER 104 359 LYS 105 360 ALA 106 361 TRP 107 362 SER 108 363 VAL 109 364 VAL 110 365 LYS 111 366 LYS 112 367 TYR 113 368 LEU 114 369 GLU 115 370 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $free_helix_bundle_domain 'Sulfolobus islandicus' 43080 Archaea 'TACK group' Sulfolobus islandicus 'pRN1 plasmid' 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 $free_helix_bundle_domain 'recombinant technology' . Escherichia coli . pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $free_helix_bundle_domain 0.7-1.2 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' acetate 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $free_helix_bundle_domain 0.7-1.2 mM '[U-100% 13C]' 'sodium chloride' 100 mM 'natural abundance' acetate 25 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $free_helix_bundle_domain 0.7-1.2 mM '[U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' acetate 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Atnos-Candid _Saveframe_category software _Name Atnos-Candid _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_16 _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 ; Na2HPO4 25mM NaCl 50mM ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.125 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details ; acetate 25mM NaCl 100mM ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.125 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7 internal direct . . . 1.0 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'helix bundle domain' _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 1 256 1 THR CA C 61.620 . . 2 256 1 THR CB C 70.300 . . 3 256 1 THR CG2 C 21.730 . . 4 257 2 VAL H H 8.258 . . 5 257 2 VAL HA H 4.364 . . 6 257 2 VAL HB H 2.075 . . 7 257 2 VAL HG1 H 1.180 . . 8 257 2 VAL HG2 H 0.922 . . 9 257 2 VAL CA C 64.251 . . 10 257 2 VAL CB C 32.118 . . 11 257 2 VAL CG1 C 21.766 . . 12 257 2 VAL CG2 C 21.339 . . 13 257 2 VAL N N 122.551 . . 14 258 3 VAL H H 7.923 . . 15 258 3 VAL HA H 3.965 . . 16 258 3 VAL HB H 1.966 . . 17 258 3 VAL HG1 H 0.905 . . 18 258 3 VAL HG2 H 0.943 . . 19 258 3 VAL CA C 64.618 . . 20 258 3 VAL CB C 32.189 . . 21 258 3 VAL CG2 C 21.633 . . 22 258 3 VAL N N 122.554 . . 23 259 4 GLU H H 8.245 . . 24 259 4 GLU HA H 4.130 . . 25 259 4 GLU HG2 H 2.241 . . 26 259 4 GLU HG3 H 2.241 . . 27 259 4 GLU CA C 58.281 . . 28 259 4 GLU CB C 29.713 . . 29 259 4 GLU CG C 36.854 . . 30 259 4 GLU N N 121.842 . . 31 260 5 PHE H H 8.456 . . 32 260 5 PHE HB2 H 3.148 . . 33 260 5 PHE HB3 H 3.148 . . 34 260 5 PHE CA C 59.818 . . 35 260 5 PHE CB C 38.998 . . 36 260 5 PHE N N 121.035 . . 37 261 6 GLU H H 8.257 . . 38 261 6 GLU HG2 H 2.291 . . 39 261 6 GLU HG3 H 2.291 . . 40 261 6 GLU CA C 59.374 . . 41 261 6 GLU CB C 28.908 . . 42 261 6 GLU CG C 35.959 . . 43 261 6 GLU N N 119.181 . . 44 262 7 GLU H H 7.829 . . 45 262 7 GLU HA H 3.930 . . 46 262 7 GLU HB2 H 2.097 . . 47 262 7 GLU HB3 H 1.974 . . 48 262 7 GLU HG2 H 2.291 . . 49 262 7 GLU HG3 H 2.206 . . 50 262 7 GLU CA C 58.987 . . 51 262 7 GLU CB C 29.043 . . 52 262 7 GLU CG C 36.181 . . 53 262 7 GLU N N 117.757 . . 54 263 8 LEU H H 7.616 . . 55 263 8 LEU HA H 4.070 . . 56 263 8 LEU HB2 H 1.712 . . 57 263 8 LEU HB3 H 1.480 . . 58 263 8 LEU HG H 1.194 . . 59 263 8 LEU HD1 H 0.824 . . 60 263 8 LEU HD2 H 0.744 . . 61 263 8 LEU CA C 57.473 . . 62 263 8 LEU CB C 41.090 . . 63 263 8 LEU CG C 27.075 . . 64 263 8 LEU CD1 C 26.441 . . 65 263 8 LEU CD2 C 23.024 . . 66 263 8 LEU N N 122.323 . . 67 264 9 ARG H H 8.512 . . 68 264 9 ARG HB2 H 1.516 . . 69 264 9 ARG HB3 H 1.124 . . 70 264 9 ARG HG2 H 1.318 . . 71 264 9 ARG HG3 H 1.182 . . 72 264 9 ARG HD2 H 3.014 . . 73 264 9 ARG HD3 H 2.921 . . 74 264 9 ARG CA C 60.363 . . 75 264 9 ARG CB C 29.436 . . 76 264 9 ARG CG C 27.331 . . 77 264 9 ARG CD C 42.994 . . 78 264 9 ARG N N 118.763 . . 79 265 10 LYS H H 7.470 . . 80 265 10 LYS HB2 H 1.755 . . 81 265 10 LYS HB3 H 1.717 . . 82 265 10 LYS HG2 H 1.569 . . 83 265 10 LYS HG3 H 1.278 . . 84 265 10 LYS HD2 H 1.585 . . 85 265 10 LYS HD3 H 1.520 . . 86 265 10 LYS HE2 H 2.841 . . 87 265 10 LYS HE3 H 2.841 . . 88 265 10 LYS CA C 59.880 . . 89 265 10 LYS CB C 32.533 . . 90 265 10 LYS CG C 25.578 . . 91 265 10 LYS CD C 29.498 . . 92 265 10 LYS CE C 41.981 . . 93 265 10 LYS N N 115.409 . . 94 266 11 GLU H H 7.280 . . 95 266 11 GLU HA H 3.877 . . 96 266 11 GLU HB2 H 2.123 . . 97 266 11 GLU HB3 H 1.984 . . 98 266 11 GLU HG2 H 2.164 . . 99 266 11 GLU HG3 H 2.102 . . 100 266 11 GLU CA C 58.936 . . 101 266 11 GLU CB C 29.434 . . 102 266 11 GLU CG C 35.681 . . 103 266 11 GLU N N 120.186 . . 104 267 12 LEU H H 8.168 . . 105 267 12 LEU HA H 3.161 . . 106 267 12 LEU HB2 H 1.796 . . 107 267 12 LEU HB3 H 1.411 . . 108 267 12 LEU HG H 1.204 . . 109 267 12 LEU HD1 H 0.425 . . 110 267 12 LEU HD2 H -0.343 . . 111 267 12 LEU CA C 57.551 . . 112 267 12 LEU CB C 39.324 . . 113 267 12 LEU CG C 26.151 . . 114 267 12 LEU CD1 C 25.963 . . 115 267 12 LEU CD2 C 20.542 . . 116 267 12 LEU N N 118.427 . . 117 268 13 VAL H H 8.425 . . 118 268 13 VAL HA H 3.341 . . 119 268 13 VAL HB H 1.973 . . 120 268 13 VAL HG1 H 0.939 . . 121 268 13 VAL HG2 H 0.852 . . 122 268 13 VAL CA C 67.356 . . 123 268 13 VAL CB C 31.508 . . 124 268 13 VAL CG1 C 23.119 . . 125 268 13 VAL CG2 C 21.235 . . 126 268 13 VAL N N 118.988 . . 127 269 14 LYS H H 7.332 . . 128 269 14 LYS HA H 3.963 . . 129 269 14 LYS HB2 H 1.845 . . 130 269 14 LYS HB3 H 1.845 . . 131 269 14 LYS HG2 H 1.467 . . 132 269 14 LYS HG3 H 1.375 . . 133 269 14 LYS HD2 H 1.601 . . 134 269 14 LYS HD3 H 1.601 . . 135 269 14 LYS HE2 H 2.859 . . 136 269 14 LYS HE3 H 2.859 . . 137 269 14 LYS CA C 58.853 . . 138 269 14 LYS CB C 32.312 . . 139 269 14 LYS CG C 25.023 . . 140 269 14 LYS CD C 29.416 . . 141 269 14 LYS CE C 42.022 . . 142 269 14 LYS N N 119.649 . . 143 270 15 ARG H H 7.307 . . 144 270 15 ARG HA H 4.179 . . 145 270 15 ARG HB2 H 1.944 . . 146 270 15 ARG HB3 H 1.539 . . 147 270 15 ARG HG2 H 1.719 . . 148 270 15 ARG HG3 H 1.719 . . 149 270 15 ARG HD2 H 3.205 . . 150 270 15 ARG HD3 H 3.089 . . 151 270 15 ARG CA C 54.679 . . 152 270 15 ARG CB C 29.921 . . 153 270 15 ARG CG C 27.083 . . 154 270 15 ARG CD C 42.819 . . 155 270 15 ARG N N 115.008 . . 156 271 16 ASP H H 6.832 . . 157 271 16 ASP HB2 H 2.689 . . 158 271 16 ASP HB3 H 2.657 . . 159 271 16 ASP CA C 56.190 . . 160 271 16 ASP CB C 44.911 . . 161 271 16 ASP N N 121.539 . . 162 272 17 SER H H 8.595 . . 163 272 17 SER HA H 4.616 . . 164 272 17 SER CA C 59.853 . . 165 272 17 SER CB C 64.263 . . 166 272 17 SER N N 118.219 . . 167 273 18 GLY H H 8.836 . . 168 273 18 GLY HA2 H 4.053 . . 169 273 18 GLY HA3 H 3.664 . . 170 273 18 GLY CA C 45.883 . . 171 273 18 GLY N N 111.441 . . 172 274 19 LYS H H 7.809 . . 173 274 19 LYS HA H 4.571 . . 174 274 19 LYS N N 121.128 . . 175 275 20 PRO HB2 H 2.384 . . 176 275 20 PRO HB3 H 1.986 . . 177 275 20 PRO HG2 H 2.095 . . 178 275 20 PRO HG3 H 1.945 . . 179 275 20 PRO CA C 61.809 . . 180 275 20 PRO CB C 32.247 . . 181 275 20 PRO CG C 27.722 . . 182 275 20 PRO CD C 50.378 . . 183 276 21 VAL H H 8.940 . . 184 276 21 VAL HA H 4.588 . . 185 276 21 VAL HB H 1.968 . . 186 276 21 VAL HG1 H 0.967 . . 187 276 21 VAL HG2 H 0.842 . . 188 276 21 VAL CA C 67.595 . . 189 276 21 VAL CB C 31.528 . . 190 276 21 VAL CG1 C 22.563 . . 191 276 21 VAL CG2 C 21.310 . . 192 276 21 VAL N N 122.293 . . 193 277 22 GLU H H 9.258 . . 194 277 22 GLU HA H 3.922 . . 195 277 22 GLU HB2 H 1.939 . . 196 277 22 GLU HB3 H 1.939 . . 197 277 22 GLU HG2 H 2.255 . . 198 277 22 GLU HG3 H 2.255 . . 199 277 22 GLU CA C 60.090 . . 200 277 22 GLU CB C 28.716 . . 201 277 22 GLU CG C 36.211 . . 202 277 22 GLU N N 117.309 . . 203 278 23 LYS H H 6.987 . . 204 278 23 LYS HB2 H 1.901 . . 205 278 23 LYS HB3 H 1.860 . . 206 278 23 LYS HG2 H 1.447 . . 207 278 23 LYS HG3 H 1.436 . . 208 278 23 LYS HD2 H 2.094 . . 209 278 23 LYS HD3 H 1.945 . . 210 278 23 LYS HE2 H 2.898 . . 211 278 23 LYS HE3 H 2.898 . . 212 278 23 LYS CA C 56.976 . . 213 278 23 LYS CB C 31.960 . . 214 278 23 LYS CG C 24.305 . . 215 278 23 LYS CD C 27.743 . . 216 278 23 LYS CE C 41.907 . . 217 278 23 LYS N N 119.259 . . 218 279 24 ILE H H 7.957 . . 219 279 24 ILE HA H 3.541 . . 220 279 24 ILE HB H 1.903 . . 221 279 24 ILE HG12 H 1.427 . . 222 279 24 ILE HG13 H 0.825 . . 223 279 24 ILE HG2 H 0.742 . . 224 279 24 ILE HD1 H 0.819 . . 225 279 24 ILE CA C 65.250 . . 226 279 24 ILE CB C 38.152 . . 227 279 24 ILE CG1 C 28.428 . . 228 279 24 ILE CG2 C 18.250 . . 229 279 24 ILE CD1 C 14.694 . . 230 279 24 ILE N N 121.983 . . 231 280 25 LYS H H 8.092 . . 232 280 25 LYS HB2 H 1.739 . . 233 280 25 LYS HB3 H 1.669 . . 234 280 25 LYS HG2 H 1.536 . . 235 280 25 LYS HD2 H 1.602 . . 236 280 25 LYS HD3 H 1.602 . . 237 280 25 LYS HE2 H 2.850 . . 238 280 25 LYS HE3 H 2.850 . . 239 280 25 LYS CA C 60.833 . . 240 280 25 LYS CB C 32.416 . . 241 280 25 LYS CG C 26.564 . . 242 280 25 LYS CD C 29.534 . . 243 280 25 LYS CE C 42.108 . . 244 280 25 LYS N N 116.384 . . 245 281 26 GLU H H 7.243 . . 246 281 26 GLU HA H 4.211 . . 247 281 26 GLU HB2 H 2.083 . . 248 281 26 GLU HB3 H 2.083 . . 249 281 26 GLU HG2 H 2.264 . . 250 281 26 GLU HG3 H 2.049 . . 251 281 26 GLU CA C 59.635 . . 252 281 26 GLU CB C 29.975 . . 253 281 26 GLU CG C 36.084 . . 254 281 26 GLU N N 118.225 . . 255 282 27 GLU H H 8.295 . . 256 282 27 GLU HA H 3.820 . . 257 282 27 GLU HB2 H 2.136 . . 258 282 27 GLU HB3 H 1.948 . . 259 282 27 GLU HG2 H 2.422 . . 260 282 27 GLU HG3 H 2.210 . . 261 282 27 GLU CA C 59.526 . . 262 282 27 GLU CB C 29.790 . . 263 282 27 GLU CG C 36.601 . . 264 282 27 GLU N N 119.393 . . 265 283 28 ILE H H 8.263 . . 266 283 28 ILE HA H 3.650 . . 267 283 28 ILE HB H 1.763 . . 268 283 28 ILE HG12 H 1.729 . . 269 283 28 ILE HG13 H 0.968 . . 270 283 28 ILE HG2 H 0.616 . . 271 283 28 ILE HD1 H 0.631 . . 272 283 28 ILE CA C 64.682 . . 273 283 28 ILE CB C 38.658 . . 274 283 28 ILE CG1 C 28.740 . . 275 283 28 ILE CG2 C 16.930 . . 276 283 28 ILE CD1 C 14.250 . . 277 283 28 ILE N N 117.127 . . 278 284 29 CYS H H 8.403 . . 279 284 29 CYS HA H 4.175 . . 280 284 29 CYS HB2 H 3.093 . . 281 284 29 CYS HB3 H 3.051 . . 282 284 29 CYS CA C 58.350 . . 283 284 29 CYS CB C 40.865 . . 284 284 29 CYS N N 113.956 . . 285 285 30 THR H H 7.597 . . 286 285 30 THR HA H 4.426 . . 287 285 30 THR HG2 H 1.285 . . 288 285 30 THR CA C 62.752 . . 289 285 30 THR CB C 70.011 . . 290 285 30 THR CG2 C 21.437 . . 291 285 30 THR N N 109.667 . . 292 286 31 LYS H H 6.943 . . 293 286 31 LYS HB2 H 1.702 . . 294 286 31 LYS HB3 H 1.702 . . 295 286 31 LYS HG2 H 1.509 . . 296 286 31 LYS HG3 H 1.366 . . 297 286 31 LYS HD2 H 1.618 . . 298 286 31 LYS HD3 H 1.618 . . 299 286 31 LYS HE2 H 2.922 . . 300 286 31 LYS HE3 H 2.922 . . 301 286 31 LYS CA C 55.105 . . 302 286 31 LYS CB C 31.622 . . 303 286 31 LYS CG C 24.792 . . 304 286 31 LYS CD C 29.142 . . 305 286 31 LYS N N 122.299 . . 306 292 37 ILE HD1 H 0.409 . . 307 292 37 ILE CD1 C 9.470 . . 308 294 39 GLU CA C 59.541 . . 309 294 39 GLU CG C 36.991 . . 310 295 40 ILE H H 8.046 . . 311 295 40 ILE HA H 3.969 . . 312 295 40 ILE HB H 1.862 . . 313 295 40 ILE HG12 H 1.869 . . 314 295 40 ILE HG13 H 1.151 . . 315 295 40 ILE HG2 H 0.795 . . 316 295 40 ILE HD1 H 0.411 . . 317 295 40 ILE CA C 61.283 . . 318 295 40 ILE CB C 37.296 . . 319 295 40 ILE CG1 C 27.921 . . 320 295 40 ILE CG2 C 17.893 . . 321 295 40 ILE CD1 C 10.645 . . 322 295 40 ILE N N 115.795 . . 323 296 41 ILE H H 8.501 . . 324 296 41 ILE HB H 2.118 . . 325 296 41 ILE HG12 H 1.420 . . 326 296 41 ILE HG13 H 1.420 . . 327 296 41 ILE HG2 H 0.744 . . 328 296 41 ILE HG2 H 0.291 . . 329 296 41 ILE HD1 H 0.790 . . 330 296 41 ILE CA C 62.664 . . 331 296 41 ILE CB C 36.187 . . 332 296 41 ILE CG1 C 28.561 . . 333 296 41 ILE CG2 C 17.339 . . 334 296 41 ILE CD1 C 12.053 . . 335 296 41 ILE N N 115.848 . . 336 297 42 CYS H H 7.408 . . 337 297 42 CYS HA H 4.580 . . 338 297 42 CYS HB2 H 3.637 . . 339 297 42 CYS HB3 H 3.263 . . 340 297 42 CYS CB C 38.934 . . 341 297 42 CYS N N 116.135 . . 342 298 43 GLU H H 7.423 . . 343 298 43 GLU HB3 H 1.985 . . 344 298 43 GLU HG2 H 2.087 . . 345 298 43 GLU HG3 H 1.990 . . 346 298 43 GLU CA C 55.474 . . 347 298 43 GLU CB C 29.274 . . 348 298 43 GLU CG C 35.957 . . 349 298 43 GLU N N 115.618 . . 350 299 44 ASN H H 6.921 . . 351 299 44 ASN HA H 4.484 . . 352 299 44 ASN HB2 H 3.005 . . 353 299 44 ASN HB3 H 2.590 . . 354 299 44 ASN CA C 54.386 . . 355 299 44 ASN CB C 37.451 . . 356 299 44 ASN N N 113.454 . . 357 300 45 LYS H H 8.038 . . 358 300 45 LYS HA H 3.966 . . 359 300 45 LYS HB2 H 1.896 . . 360 300 45 LYS HB3 H 1.314 . . 361 300 45 LYS HG2 H 1.367 . . 362 300 45 LYS HG3 H 1.271 . . 363 300 45 LYS HD2 H 1.418 . . 364 300 45 LYS HD3 H 1.418 . . 365 300 45 LYS HE2 H 2.862 . . 366 300 45 LYS HE3 H 2.828 . . 367 300 45 LYS CA C 55.948 . . 368 300 45 LYS CB C 33.697 . . 369 300 45 LYS CG C 26.327 . . 370 300 45 LYS CD C 29.257 . . 371 300 45 LYS CE C 42.406 . . 372 300 45 LYS N N 117.674 . . 373 301 46 THR H H 8.446 . . 374 301 46 THR HA H 4.418 . . 375 301 46 THR HG2 H 1.103 . . 376 301 46 THR CA C 59.570 . . 377 301 46 THR CB C 70.092 . . 378 301 46 THR CG2 C 22.040 . . 379 301 46 THR N N 108.414 . . 380 302 47 TYR H H 9.749 . . 381 302 47 TYR HA H 4.223 . . 382 302 47 TYR HB2 H 3.198 . . 383 302 47 TYR HB3 H 2.788 . . 384 302 47 TYR HD1 H 6.681 . . 385 302 47 TYR HD2 H 6.681 . . 386 302 47 TYR HE1 H 6.663 . . 387 302 47 TYR HE2 H 6.663 . . 388 302 47 TYR CA C 59.525 . . 389 302 47 TYR CB C 35.272 . . 390 302 47 TYR CD1 C 131.524 . . 391 302 47 TYR CD2 C 131.524 . . 392 302 47 TYR CE1 C 118.088 . . 393 302 47 TYR CE2 C 118.088 . . 394 302 47 TYR N N 121.743 . . 395 303 48 ALA H H 9.054 . . 396 303 48 ALA HA H 4.092 . . 397 303 48 ALA HB H 1.354 . . 398 303 48 ALA CA C 54.645 . . 399 303 48 ALA CB C 18.159 . . 400 303 48 ALA N N 122.076 . . 401 304 49 ASP H H 7.862 . . 402 304 49 ASP HA H 4.209 . . 403 304 49 ASP HB2 H 3.095 . . 404 304 49 ASP HB3 H 2.526 . . 405 304 49 ASP CA C 57.250 . . 406 304 49 ASP CB C 41.532 . . 407 304 49 ASP N N 118.251 . . 408 305 50 VAL H H 7.301 . . 409 305 50 VAL HA H 4.254 . . 410 305 50 VAL HB H 2.291 . . 411 305 50 VAL HG1 H 0.770 . . 412 305 50 VAL HG2 H 0.950 . . 413 305 50 VAL CA C 60.771 . . 414 305 50 VAL CB C 31.372 . . 415 305 50 VAL CG1 C 21.844 . . 416 305 50 VAL CG2 C 20.045 . . 417 305 50 VAL N N 110.762 . . 418 306 51 ASN H H 7.966 . . 419 306 51 ASN CA C 53.847 . . 420 306 51 ASN CB C 36.932 . . 421 306 51 ASN N N 118.645 . . 422 307 52 ILE H H 7.666 . . 423 307 52 ILE HB H 1.491 . . 424 307 52 ILE HG12 H 1.494 . . 425 307 52 ILE HG13 H 1.308 . . 426 307 52 ILE HG2 H 0.653 . . 427 307 52 ILE HD1 H 0.715 . . 428 307 52 ILE CA C 58.577 . . 429 307 52 ILE CB C 42.074 . . 430 307 52 ILE CG1 C 28.949 . . 431 307 52 ILE CG2 C 16.745 . . 432 307 52 ILE CD1 C 14.287 . . 433 307 52 ILE N N 118.311 . . 434 308 53 ASP H H 7.984 . . 435 308 53 ASP HA H 4.500 . . 436 308 53 ASP HB2 H 2.660 . . 437 308 53 ASP HB3 H 2.348 . . 438 308 53 ASP CA C 54.635 . . 439 308 53 ASP CB C 43.164 . . 440 308 53 ASP N N 126.474 . . 441 309 54 ARG H H 8.497 . . 442 309 54 ARG HA H 3.384 . . 443 309 54 ARG HB2 H 1.890 . . 444 309 54 ARG HB3 H 1.766 . . 445 309 54 ARG HG2 H 1.781 . . 446 309 54 ARG HG3 H 1.728 . . 447 309 54 ARG HD2 H 3.394 . . 448 309 54 ARG HD3 H 3.301 . . 449 309 54 ARG CA C 59.158 . . 450 309 54 ARG CB C 30.811 . . 451 309 54 ARG CG C 26.584 . . 452 309 54 ARG CD C 44.540 . . 453 309 54 ARG N N 124.660 . . 454 310 55 SER CA C 61.722 . . 455 311 56 ARG H H 7.956 . . 456 311 56 ARG HA H 4.070 . . 457 311 56 ARG HB2 H 1.823 . . 458 311 56 ARG HB3 H 1.823 . . 459 311 56 ARG HG2 H 1.768 . . 460 311 56 ARG HG3 H 1.567 . . 461 311 56 ARG HD2 H 3.150 . . 462 311 56 ARG HD3 H 3.150 . . 463 311 56 ARG CA C 58.615 . . 464 311 56 ARG CB C 29.851 . . 465 311 56 ARG CG C 27.346 . . 466 311 56 ARG CD C 42.987 . . 467 311 56 ARG N N 124.826 . . 468 312 57 GLY H H 8.582 . . 469 312 57 GLY HA2 H 3.318 . . 470 312 57 GLY HA3 H 2.714 . . 471 312 57 GLY CA C 48.036 . . 472 312 57 GLY N N 107.194 . . 473 313 58 ASP H H 7.745 . . 474 313 58 ASP HA H 4.455 . . 475 313 58 ASP HB2 H 2.942 . . 476 313 58 ASP HB3 H 2.609 . . 477 313 58 ASP CA C 57.360 . . 478 313 58 ASP CB C 40.515 . . 479 313 58 ASP N N 119.488 . . 480 314 59 TRP H H 7.586 . . 481 314 59 TRP HA H 4.183 . . 482 314 59 TRP HB2 H 3.292 . . 483 314 59 TRP HD1 H 6.438 . . 484 314 59 TRP HE1 H 10.081 . . 485 314 59 TRP HE3 H 7.425 . . 486 314 59 TRP HZ2 H 7.413 . . 487 314 59 TRP HZ3 H 7.050 . . 488 314 59 TRP HH2 H 6.844 . . 489 314 59 TRP CA C 60.136 . . 490 314 59 TRP CB C 29.411 . . 491 314 59 TRP CD1 C 126.445 . . 492 314 59 TRP CE3 C 120.515 . . 493 314 59 TRP CZ2 C 114.904 . . 494 314 59 TRP CZ3 C 120.822 . . 495 314 59 TRP CH2 C 123.181 . . 496 314 59 TRP N N 118.093 . . 497 314 59 TRP NE1 N 129.397 . . 498 315 60 HIS H H 7.973 . . 499 315 60 HIS HA H 4.015 . . 500 315 60 HIS HB2 H 3.037 . . 501 315 60 HIS HB3 H 2.930 . . 502 315 60 HIS HD2 H 6.923 . . 503 315 60 HIS HE1 H 7.805 . . 504 315 60 HIS CA C 60.088 . . 505 315 60 HIS CB C 31.063 . . 506 315 60 HIS CD2 C 121.457 . . 507 315 60 HIS N N 113.259 . . 508 316 61 VAL H H 8.751 . . 509 316 61 VAL HA H 3.516 . . 510 316 61 VAL HB H 2.217 . . 511 316 61 VAL HG1 H 1.095 . . 512 316 61 VAL HG2 H 0.819 . . 513 316 61 VAL CA C 67.511 . . 514 316 61 VAL CB C 31.553 . . 515 316 61 VAL CG1 C 23.224 . . 516 316 61 VAL CG2 C 22.386 . . 517 316 61 VAL N N 119.912 . . 518 317 62 ILE H H 8.880 . . 519 317 62 ILE HA H 3.373 . . 520 317 62 ILE HB H 1.733 . . 521 317 62 ILE HG12 H 2.124 . . 522 317 62 ILE HG13 H 0.811 . . 523 317 62 ILE HG2 H 0.722 . . 524 317 62 ILE HD1 H 0.819 . . 525 317 62 ILE CA C 67.468 . . 526 317 62 ILE CB C 37.654 . . 527 317 62 ILE CG1 C 30.975 . . 528 317 62 ILE CG2 C 17.812 . . 529 317 62 ILE CD1 C 13.765 . . 530 317 62 ILE N N 119.367 . . 531 318 63 LEU H H 7.980 . . 532 318 63 LEU HA H 3.500 . . 533 318 63 LEU HB2 H 1.134 . . 534 318 63 LEU HB3 H 1.083 . . 535 318 63 LEU HG H 0.896 . . 536 318 63 LEU HD1 H 0.373 . . 537 318 63 LEU HD2 H 0.149 . . 538 318 63 LEU CA C 58.499 . . 539 318 63 LEU CB C 41.945 . . 540 318 63 LEU CG C 26.810 . . 541 318 63 LEU CD1 C 24.051 . . 542 318 63 LEU CD2 C 24.016 . . 543 318 63 LEU N N 118.345 . . 544 319 64 TYR H H 7.491 . . 545 319 64 TYR HA H 3.804 . . 546 319 64 TYR HB2 H 3.107 . . 547 319 64 TYR HB3 H 3.107 . . 548 319 64 TYR HD1 H 6.865 . . 549 319 64 TYR HD2 H 6.865 . . 550 319 64 TYR HE1 H 6.440 . . 551 319 64 TYR HE2 H 6.440 . . 552 319 64 TYR CA C 62.929 . . 553 319 64 TYR CB C 39.147 . . 554 319 64 TYR CD1 C 132.981 . . 555 319 64 TYR CD2 C 132.981 . . 556 319 64 TYR CE1 C 117.989 . . 557 319 64 TYR CE2 C 117.989 . . 558 319 64 TYR N N 117.248 . . 559 320 65 LEU H H 8.663 . . 560 320 65 LEU HA H 3.824 . . 561 320 65 LEU HB2 H 1.966 . . 562 320 65 LEU HB3 H 1.492 . . 563 320 65 LEU HG H 0.795 . . 564 320 65 LEU HD1 H 2.075 . . 565 320 65 LEU HD2 H 0.754 . . 566 320 65 LEU CA C 58.590 . . 567 320 65 LEU CB C 40.538 . . 568 320 65 LEU CG C 28.032 . . 569 320 65 LEU CD1 C 26.805 . . 570 320 65 LEU CD2 C 22.252 . . 571 320 65 LEU N N 120.334 . . 572 321 66 MET H H 8.720 . . 573 321 66 MET HB2 H 2.008 . . 574 321 66 MET HB3 H 1.874 . . 575 321 66 MET HG2 H 3.053 . . 576 321 66 MET HG3 H 2.324 . . 577 321 66 MET HE H 1.992 . . 578 321 66 MET CA C 60.190 . . 579 321 66 MET CB C 33.883 . . 580 321 66 MET CG C 34.452 . . 581 321 66 MET CE C 19.500 . . 582 321 66 MET N N 118.678 . . 583 322 67 LYS H H 8.095 . . 584 322 67 LYS HA H 3.733 . . 585 322 67 LYS HB2 H 1.606 . . 586 322 67 LYS HB3 H 1.491 . . 587 322 67 LYS HG2 H 1.386 . . 588 322 67 LYS HG3 H 0.901 . . 589 322 67 LYS HD2 H 1.305 . . 590 322 67 LYS HD3 H 1.171 . . 591 322 67 LYS CA C 59.104 . . 592 322 67 LYS CB C 32.126 . . 593 322 67 LYS CG C 26.697 . . 594 322 67 LYS CD C 29.478 . . 595 322 67 LYS N N 118.316 . . 596 323 68 HIS H H 7.527 . . 597 323 68 HIS HA H 4.275 . . 598 323 68 HIS HB2 H 3.469 . . 599 323 68 HIS HB3 H 2.563 . . 600 323 68 HIS HD2 H 6.717 . . 601 323 68 HIS HE1 H 7.447 . . 602 323 68 HIS CA C 57.210 . . 603 323 68 HIS CB C 28.503 . . 604 323 68 HIS CD2 C 121.426 . . 605 323 68 HIS N N 116.737 . . 606 324 69 GLY H H 7.644 . . 607 324 69 GLY HA2 H 4.154 . . 608 324 69 GLY HA3 H 3.736 . . 609 324 69 GLY CA C 45.749 . . 610 324 69 GLY N N 106.756 . . 611 325 70 VAL H H 8.178 . . 612 325 70 VAL HB H 2.053 . . 613 325 70 VAL HG1 H 0.752 . . 614 325 70 VAL HG2 H 0.810 . . 615 325 70 VAL CA C 60.908 . . 616 325 70 VAL CB C 30.037 . . 617 325 70 VAL CG1 C 20.991 . . 618 325 70 VAL CG2 C 20.227 . . 619 325 70 VAL N N 124.236 . . 620 326 71 THR H H 7.934 . . 621 326 71 THR HA H 4.377 . . 622 326 71 THR HG2 H 0.822 . . 623 326 71 THR CA C 60.769 . . 624 326 71 THR CB C 68.097 . . 625 326 71 THR CG2 C 22.340 . . 626 326 71 THR N N 110.628 . . 627 327 72 ASP H H 7.532 . . 628 327 72 ASP HA H 4.140 . . 629 327 72 ASP N N 120.796 . . 630 328 73 PRO HB2 H 2.174 . . 631 328 73 PRO HB3 H 2.105 . . 632 328 73 PRO HG2 H 1.862 . . 633 328 73 PRO HG3 H 1.649 . . 634 328 73 PRO CA C 65.375 . . 635 328 73 PRO CB C 32.809 . . 636 328 73 PRO CG C 27.858 . . 637 328 73 PRO CD C 50.405 . . 638 329 74 ASP H H 8.117 . . 639 329 74 ASP HA H 4.423 . . 640 329 74 ASP HB2 H 2.610 . . 641 329 74 ASP HB3 H 2.545 . . 642 329 74 ASP CA C 57.540 . . 643 329 74 ASP CB C 40.439 . . 644 329 74 ASP N N 115.257 . . 645 330 75 LYS H H 7.382 . . 646 330 75 LYS HB2 H 1.748 . . 647 330 75 LYS HB3 H 1.403 . . 648 330 75 LYS HG2 H 1.367 . . 649 330 75 LYS HG3 H 1.260 . . 650 330 75 LYS HD2 H 1.718 . . 651 330 75 LYS HD3 H 1.718 . . 652 330 75 LYS HE2 H 2.826 . . 653 330 75 LYS HE3 H 2.826 . . 654 330 75 LYS CA C 59.537 . . 655 330 75 LYS CB C 33.169 . . 656 330 75 LYS CG C 26.414 . . 657 330 75 LYS CD C 29.948 . . 658 330 75 LYS CE C 42.134 . . 659 330 75 LYS N N 121.073 . . 660 331 76 ILE H H 7.617 . . 661 331 76 ILE HA H 3.977 . . 662 331 76 ILE HB H 1.815 . . 663 331 76 ILE HG12 H 0.715 . . 664 331 76 ILE HG13 H 0.700 . . 665 331 76 ILE HG2 H 0.889 . . 666 331 76 ILE HD1 H 0.691 . . 667 331 76 ILE CA C 66.252 . . 668 331 76 ILE CB C 38.285 . . 669 331 76 ILE CG1 C 29.876 . . 670 331 76 ILE CG2 C 18.023 . . 671 331 76 ILE CD1 C 13.600 . . 672 331 76 ILE N N 116.723 . . 673 332 77 LEU H H 7.991 . . 674 332 77 LEU HB2 H 1.577 . . 675 332 77 LEU HB3 H 1.550 . . 676 332 77 LEU HG H 1.375 . . 677 332 77 LEU HD1 H 0.382 . . 678 332 77 LEU HD2 H 0.273 . . 679 332 77 LEU CA C 58.145 . . 680 332 77 LEU CB C 41.813 . . 681 332 77 LEU CG C 26.474 . . 682 332 77 LEU CD1 C 24.650 . . 683 332 77 LEU CD2 C 23.970 . . 684 332 77 LEU N N 116.146 . . 685 333 78 GLU H H 7.081 . . 686 333 78 GLU HA H 3.637 . . 687 333 78 GLU HB2 H 2.099 . . 688 333 78 GLU HB3 H 1.986 . . 689 333 78 GLU HG2 H 2.289 . . 690 333 78 GLU HG3 H 2.188 . . 691 333 78 GLU CA C 58.795 . . 692 333 78 GLU CB C 29.494 . . 693 333 78 GLU CG C 36.224 . . 694 333 78 GLU N N 115.941 . . 695 334 79 LEU H H 7.290 . . 696 334 79 LEU HA H 4.031 . . 697 334 79 LEU HB2 H 1.763 . . 698 334 79 LEU HB3 H 1.325 . . 699 334 79 LEU HG H 1.637 . . 700 334 79 LEU HD1 H 0.771 . . 701 334 79 LEU HD2 H 0.797 . . 702 334 79 LEU CA C 55.672 . . 703 334 79 LEU CB C 43.015 . . 704 334 79 LEU CG C 27.525 . . 705 334 79 LEU CD1 C 26.929 . . 706 334 79 LEU CD2 C 24.080 . . 707 334 79 LEU N N 118.038 . . 708 335 80 LEU H H 7.104 . . 709 335 80 LEU HA H 4.262 . . 710 335 80 LEU N N 119.370 . . 711 336 81 PRO HB2 H 2.258 . . 712 336 81 PRO HB3 H 1.852 . . 713 336 81 PRO HG2 H 1.773 . . 714 336 81 PRO HG3 H 1.728 . . 715 336 81 PRO CA C 62.259 . . 716 336 81 PRO CB C 33.778 . . 717 336 81 PRO CG C 26.602 . . 718 336 81 PRO CD C 49.625 . . 719 337 82 ARG H H 8.494 . . 720 337 82 ARG HA H 3.850 . . 721 337 82 ARG HB2 H 1.727 . . 722 337 82 ARG HB3 H 1.659 . . 723 337 82 ARG HG2 H 1.531 . . 724 337 82 ARG HG3 H 1.490 . . 725 337 82 ARG HD2 H 3.085 . . 726 337 82 ARG HD3 H 3.085 . . 727 337 82 ARG CA C 58.256 . . 728 337 82 ARG CB C 30.041 . . 729 337 82 ARG CG C 26.562 . . 730 337 82 ARG CD C 43.219 . . 731 337 82 ARG N N 115.035 . . 732 338 83 ASP H H 8.067 . . 733 338 83 ASP HA H 4.572 . . 734 338 83 ASP HB2 H 3.085 . . 735 338 83 ASP HB3 H 2.398 . . 736 338 83 ASP CA C 52.126 . . 737 338 83 ASP CB C 38.887 . . 738 338 83 ASP N N 113.806 . . 739 339 84 SER H H 7.370 . . 740 339 84 SER N N 111.663 . . 741 340 85 LYS H H 9.092 . . 742 340 85 LYS HB2 H 1.152 . . 743 340 85 LYS HB3 H 1.109 . . 744 340 85 LYS HG2 H 1.014 . . 745 340 85 LYS HG3 H 0.916 . . 746 340 85 LYS CA C 59.071 . . 747 340 85 LYS CB C 31.672 . . 748 340 85 LYS CG C 25.115 . . 749 340 85 LYS N N 132.981 . . 750 341 86 ALA H H 8.504 . . 751 341 86 ALA HB H 1.047 . . 752 341 86 ALA CA C 53.334 . . 753 341 86 ALA CB C 19.253 . . 754 341 86 ALA N N 118.913 . . 755 342 87 LYS H H 7.089 . . 756 342 87 LYS HA H 4.246 . . 757 342 87 LYS HB2 H 1.939 . . 758 342 87 LYS HB3 H 1.481 . . 759 342 87 LYS HG2 H 1.091 . . 760 342 87 LYS HG3 H 1.009 . . 761 342 87 LYS HD2 H 1.550 . . 762 342 87 LYS HD3 H 1.443 . . 763 342 87 LYS HE2 H 2.683 . . 764 342 87 LYS HE3 H 2.662 . . 765 342 87 LYS CA C 55.281 . . 766 342 87 LYS CB C 32.560 . . 767 342 87 LYS CG C 26.202 . . 768 342 87 LYS CD C 28.455 . . 769 342 87 LYS CE C 42.903 . . 770 342 87 LYS N N 112.888 . . 771 343 88 GLU H H 6.945 . . 772 343 88 GLU HA H 4.091 . . 773 343 88 GLU HG2 H 2.255 . . 774 343 88 GLU HG3 H 2.178 . . 775 343 88 GLU CA C 57.588 . . 776 343 88 GLU CG C 36.310 . . 777 343 88 GLU N N 119.569 . . 778 344 89 ASN H H 7.980 . . 779 344 89 ASN CB C 38.928 . . 780 345 90 GLU H H 8.497 . . 781 345 90 GLU CA C 56.621 . . 782 345 90 GLU CB C 29.492 . . 783 345 90 GLU CG C 36.234 . . 784 345 90 GLU N N 119.574 . . 785 346 91 LYS H H 8.159 . . 786 346 91 LYS N N 121.139 . . 787 347 92 TRP HD1 H 7.232 . . 788 347 92 TRP HE1 H 10.148 . . 789 347 92 TRP HE3 H 7.537 . . 790 347 92 TRP HZ2 H 7.421 . . 791 347 92 TRP HZ3 H 6.990 . . 792 347 92 TRP HH2 H 7.079 . . 793 347 92 TRP CD1 C 127.516 . . 794 347 92 TRP CE3 C 121.192 . . 795 347 92 TRP CZ2 C 114.641 . . 796 347 92 TRP CZ3 C 121.629 . . 797 347 92 TRP CH2 C 124.316 . . 798 347 92 TRP NE1 N 129.344 . . 799 348 93 ASN H H 6.870 . . 800 348 93 ASN HB2 H 3.203 . . 801 348 93 ASN HB3 H 2.949 . . 802 348 93 ASN CB C 37.782 . . 803 349 94 THR H H 7.787 . . 804 349 94 THR HA H 4.188 . . 805 349 94 THR HG2 H 1.180 . . 806 349 94 THR CG2 C 22.692 . . 807 349 94 THR N N 116.339 . . 808 350 95 GLN H H 7.935 . . 809 350 95 GLN HG2 H 2.324 . . 810 350 95 GLN HG3 H 2.270 . . 811 350 95 GLN CA C 57.987 . . 812 350 95 GLN CG C 34.081 . . 813 350 95 GLN N N 121.445 . . 814 351 96 LYS H H 8.109 . . 815 351 96 LYS HB2 H 1.640 . . 816 351 96 LYS HB3 H 1.491 . . 817 351 96 LYS HG2 H 1.264 . . 818 351 96 LYS HG3 H 1.248 . . 819 351 96 LYS HE2 H 2.853 . . 820 351 96 LYS HE3 H 2.853 . . 821 351 96 LYS CA C 58.887 . . 822 351 96 LYS CB C 32.083 . . 823 351 96 LYS CG C 24.992 . . 824 351 96 LYS CE C 42.114 . . 825 351 96 LYS N N 118.268 . . 826 352 97 TYR H H 7.792 . . 827 352 97 TYR HA H 4.088 . . 828 352 97 TYR HB2 H 3.207 . . 829 352 97 TYR HB3 H 2.952 . . 830 352 97 TYR HD1 H 6.878 . . 831 352 97 TYR HD2 H 6.878 . . 832 352 97 TYR HE1 H 6.728 . . 833 352 97 TYR HE2 H 6.728 . . 834 352 97 TYR CA C 61.035 . . 835 352 97 TYR CB C 37.747 . . 836 352 97 TYR CD1 C 132.509 . . 837 352 97 TYR CD2 C 132.509 . . 838 352 97 TYR CE1 C 118.362 . . 839 352 97 TYR CE2 C 118.362 . . 840 352 97 TYR N N 118.346 . . 841 353 98 PHE H H 8.492 . . 842 353 98 PHE HA H 4.145 . . 843 353 98 PHE HB2 H 3.219 . . 844 353 98 PHE HB3 H 3.159 . . 845 353 98 PHE HD1 H 7.033 . . 846 353 98 PHE HD2 H 7.070 . . 847 353 98 PHE HE1 H 7.194 . . 848 353 98 PHE HE2 H 7.081 . . 849 353 98 PHE HZ H 7.000 . . 850 353 98 PHE CA C 59.638 . . 851 353 98 PHE CB C 39.241 . . 852 353 98 PHE CD1 C 131.143 . . 853 353 98 PHE CD2 C 131.067 . . 854 353 98 PHE CE1 C 132.147 . . 855 353 98 PHE CE2 C 130.632 . . 856 353 98 PHE CZ C 128.918 . . 857 353 98 PHE N N 122.536 . . 858 354 99 VAL H H 8.103 . . 859 354 99 VAL HA H 3.043 . . 860 354 99 VAL HB H 1.731 . . 861 354 99 VAL HG1 H 0.556 . . 862 354 99 VAL HG2 H 0.575 . . 863 354 99 VAL CA C 66.620 . . 864 354 99 VAL CB C 31.223 . . 865 354 99 VAL CG1 C 21.932 . . 866 354 99 VAL CG2 C 21.279 . . 867 354 99 VAL N N 116.453 . . 868 355 100 ILE H H 8.174 . . 869 355 100 ILE HA H 3.607 . . 870 355 100 ILE HB H 1.779 . . 871 355 100 ILE HG12 H 1.562 . . 872 355 100 ILE HG13 H 1.116 . . 873 355 100 ILE HG2 H 0.813 . . 874 355 100 ILE HD1 H 0.754 . . 875 355 100 ILE CA C 65.073 . . 876 355 100 ILE CB C 37.435 . . 877 355 100 ILE CG1 C 29.313 . . 878 355 100 ILE CG2 C 17.185 . . 879 355 100 ILE CD1 C 13.268 . . 880 355 100 ILE N N 120.808 . . 881 356 101 THR H H 7.829 . . 882 356 101 THR HA H 3.719 . . 883 356 101 THR HG2 H 1.226 . . 884 356 101 THR CA C 68.140 . . 885 356 101 THR CB C 68.301 . . 886 356 101 THR CG2 C 21.637 . . 887 356 101 THR N N 118.628 . . 888 357 102 LEU H H 8.482 . . 889 357 102 LEU HA H 3.718 . . 890 357 102 LEU HB2 H 1.644 . . 891 357 102 LEU HB3 H 0.901 . . 892 357 102 LEU HG H 0.030 . . 893 357 102 LEU HD1 H 0.439 . . 894 357 102 LEU HD2 H 0.439 . . 895 357 102 LEU CA C 58.249 . . 896 357 102 LEU CB C 42.577 . . 897 357 102 LEU CG C 25.530 . . 898 357 102 LEU CD1 C 23.404 . . 899 357 102 LEU CD2 C 23.404 . . 900 357 102 LEU N N 120.398 . . 901 358 103 SER H H 8.136 . . 902 358 103 SER HA H 4.094 . . 903 358 103 SER CA C 61.854 . . 904 358 103 SER CB C 62.973 . . 905 358 103 SER N N 112.879 . . 906 359 104 LYS H H 8.268 . . 907 359 104 LYS HA H 4.133 . . 908 359 104 LYS HB2 H 2.113 . . 909 359 104 LYS HB3 H 2.065 . . 910 359 104 LYS HG2 H 1.674 . . 911 359 104 LYS HG3 H 1.461 . . 912 359 104 LYS HE2 H 2.669 . . 913 359 104 LYS HE3 H 2.669 . . 914 359 104 LYS CA C 59.704 . . 915 359 104 LYS CB C 32.889 . . 916 359 104 LYS CG C 25.546 . . 917 359 104 LYS N N 122.759 . . 918 360 105 ALA H H 8.851 . . 919 360 105 ALA HA H 3.930 . . 920 360 105 ALA HB H 1.173 . . 921 360 105 ALA CA C 55.372 . . 922 360 105 ALA CB C 18.440 . . 923 360 105 ALA N N 123.707 . . 924 361 106 TRP H H 8.867 . . 925 361 106 TRP HB2 H 3.234 . . 926 361 106 TRP HB3 H 3.192 . . 927 361 106 TRP HD1 H 7.035 . . 928 361 106 TRP HE1 H 10.003 . . 929 361 106 TRP HE3 H 7.567 . . 930 361 106 TRP HZ2 H 7.191 . . 931 361 106 TRP HZ3 H 6.725 . . 932 361 106 TRP HH2 H 6.815 . . 933 361 106 TRP CA C 58.556 . . 934 361 106 TRP CB C 30.499 . . 935 361 106 TRP CD1 C 126.791 . . 936 361 106 TRP CE3 C 122.048 . . 937 361 106 TRP CZ2 C 113.434 . . 938 361 106 TRP CZ3 C 120.798 . . 939 361 106 TRP CH2 C 123.162 . . 940 361 106 TRP N N 119.182 . . 941 361 106 TRP NE1 N 126.977 . . 942 362 107 SER H H 7.715 . . 943 362 107 SER HA H 3.803 . . 944 362 107 SER CA C 62.066 . . 945 362 107 SER CB C 62.971 . . 946 362 107 SER N N 111.614 . . 947 363 108 VAL H H 7.218 . . 948 363 108 VAL HA H 3.717 . . 949 363 108 VAL HB H 2.298 . . 950 363 108 VAL HG1 H 1.229 . . 951 363 108 VAL HG2 H 0.919 . . 952 363 108 VAL CA C 65.696 . . 953 363 108 VAL CB C 32.063 . . 954 363 108 VAL CG1 C 22.379 . . 955 363 108 VAL CG2 C 21.379 . . 956 363 108 VAL N N 120.008 . . 957 364 109 VAL H H 8.129 . . 958 364 109 VAL HA H 3.477 . . 959 364 109 VAL HB H 1.927 . . 960 364 109 VAL HG1 H 0.910 . . 961 364 109 VAL HG2 H 0.765 . . 962 364 109 VAL CA C 65.910 . . 963 364 109 VAL CB C 31.744 . . 964 364 109 VAL CG1 C 23.838 . . 965 364 109 VAL CG2 C 21.943 . . 966 364 109 VAL N N 119.826 . . 967 365 110 LYS H H 8.385 . . 968 365 110 LYS HA H 3.087 . . 969 365 110 LYS HB2 H 0.573 . . 970 365 110 LYS HB3 H 0.573 . . 971 365 110 LYS HG2 H 0.799 . . 972 365 110 LYS HG3 H 0.573 . . 973 365 110 LYS HD2 H 1.161 . . 974 365 110 LYS HD3 H 1.161 . . 975 365 110 LYS HE2 H 2.684 . . 976 365 110 LYS HE3 H 2.601 . . 977 365 110 LYS CA C 59.520 . . 978 365 110 LYS CB C 30.746 . . 979 365 110 LYS CG C 24.051 . . 980 365 110 LYS CD C 29.294 . . 981 365 110 LYS CE C 41.721 . . 982 365 110 LYS N N 119.987 . . 983 366 111 LYS H H 6.859 . . 984 366 111 LYS HA H 3.904 . . 985 366 111 LYS HB2 H 1.600 . . 986 366 111 LYS HB3 H 1.600 . . 987 366 111 LYS HG2 H 2.010 . . 988 366 111 LYS HG3 H 1.174 . . 989 366 111 LYS HD2 H 1.515 . . 990 366 111 LYS HD3 H 1.515 . . 991 366 111 LYS HE2 H 2.829 . . 992 366 111 LYS HE3 H 2.829 . . 993 366 111 LYS CA C 57.942 . . 994 366 111 LYS CB C 31.899 . . 995 366 111 LYS CG C 24.605 . . 996 366 111 LYS CD C 29.021 . . 997 366 111 LYS CE C 42.001 . . 998 366 111 LYS N N 116.145 . . 999 367 112 TYR H H 7.514 . . 1000 367 112 TYR HB2 H 3.145 . . 1001 367 112 TYR HB3 H 2.924 . . 1002 367 112 TYR HD1 H 7.047 . . 1003 367 112 TYR HD2 H 7.047 . . 1004 367 112 TYR HE1 H 6.722 . . 1005 367 112 TYR HE2 H 6.722 . . 1006 367 112 TYR CA C 59.037 . . 1007 367 112 TYR CB C 38.017 . . 1008 367 112 TYR CD1 C 133.059 . . 1009 367 112 TYR CD2 C 133.059 . . 1010 367 112 TYR CE1 C 118.257 . . 1011 367 112 TYR CE2 C 118.257 . . 1012 367 112 TYR N N 118.569 . . 1013 368 113 LEU H H 7.684 . . 1014 368 113 LEU HA H 4.098 . . 1015 368 113 LEU HB2 H 1.604 . . 1016 368 113 LEU HB3 H 1.488 . . 1017 368 113 LEU HG H 1.656 . . 1018 368 113 LEU HD1 H 1.600 . . 1019 368 113 LEU HD2 H 0.816 . . 1020 368 113 LEU CA C 55.482 . . 1021 368 113 LEU CB C 42.499 . . 1022 368 113 LEU CG C 26.648 . . 1023 368 113 LEU CD1 C 25.621 . . 1024 368 113 LEU CD2 C 22.501 . . 1025 368 113 LEU N N 119.213 . . 1026 369 114 GLU H H 7.699 . . 1027 369 114 GLU HA H 4.134 . . 1028 369 114 GLU HB2 H 1.987 . . 1029 369 114 GLU HB3 H 1.844 . . 1030 369 114 GLU HG2 H 2.236 . . 1031 369 114 GLU HG3 H 2.133 . . 1032 369 114 GLU CA C 56.387 . . 1033 369 114 GLU CB C 29.940 . . 1034 369 114 GLU CG C 36.306 . . 1035 369 114 GLU N N 119.446 . . 1036 370 115 ALA H H 7.519 . . 1037 370 115 ALA HA H 3.992 . . 1038 370 115 ALA HB H 1.241 . . 1039 370 115 ALA CB C 20.040 . . 1040 370 115 ALA N N 129.507 . . stop_ save_