data_27725 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the second peptidyl-prolyl isomerase domain of chaperone SurA from Escherichia coli ; _BMRB_accession_number 27725 _BMRB_flat_file_name bmr27725.str _Entry_type original _Submission_date 2018-12-12 _Accession_date 2018-12-12 _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 Jia Moye . . 2 Hu Yunfei . . 3 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 646 "13C chemical shifts" 495 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-17 update BMRB 'update entry citation' 2019-02-07 original author 'original release' stop_ _Original_release_date 2018-12-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignments of the second peptidyl-prolyl isomerase domain of chaperone SurA from Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30684235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jia Moye . . 2 Hu Yunfei . . 3 Jin Changwen . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 183 _Page_last 186 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SurA_P2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SurA_P2 $SurA_P2 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_SurA_P2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SurA_P2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MKNISVTEVHARHILLKPSP IMTDEQARVKLEQIAADIKS GKTTFAAAAKEFSQDPGSAN QGGDLGWATPDIFDPAFRDA LTRLNKGQMSAPVHSSFGWH LIELLDTRNVDKTDA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 277 MET 2 278 LYS 3 279 ASN 4 280 ILE 5 281 SER 6 282 VAL 7 283 THR 8 284 GLU 9 285 VAL 10 286 HIS 11 287 ALA 12 288 ARG 13 289 HIS 14 290 ILE 15 291 LEU 16 292 LEU 17 293 LYS 18 294 PRO 19 295 SER 20 296 PRO 21 297 ILE 22 298 MET 23 299 THR 24 300 ASP 25 301 GLU 26 302 GLN 27 303 ALA 28 304 ARG 29 305 VAL 30 306 LYS 31 307 LEU 32 308 GLU 33 309 GLN 34 310 ILE 35 311 ALA 36 312 ALA 37 313 ASP 38 314 ILE 39 315 LYS 40 316 SER 41 317 GLY 42 318 LYS 43 319 THR 44 320 THR 45 321 PHE 46 322 ALA 47 323 ALA 48 324 ALA 49 325 ALA 50 326 LYS 51 327 GLU 52 328 PHE 53 329 SER 54 330 GLN 55 331 ASP 56 332 PRO 57 333 GLY 58 334 SER 59 335 ALA 60 336 ASN 61 337 GLN 62 338 GLY 63 339 GLY 64 340 ASP 65 341 LEU 66 342 GLY 67 343 TRP 68 344 ALA 69 345 THR 70 346 PRO 71 347 ASP 72 348 ILE 73 349 PHE 74 350 ASP 75 351 PRO 76 352 ALA 77 353 PHE 78 354 ARG 79 355 ASP 80 356 ALA 81 357 LEU 82 358 THR 83 359 ARG 84 360 LEU 85 361 ASN 86 362 LYS 87 363 GLY 88 364 GLN 89 365 MET 90 366 SER 91 367 ALA 92 368 PRO 93 369 VAL 94 370 HIS 95 371 SER 96 372 SER 97 373 PHE 98 374 GLY 99 375 TRP 100 376 HIS 101 377 LEU 102 378 ILE 103 379 GLU 104 380 LEU 105 381 LEU 106 382 ASP 107 383 THR 108 384 ARG 109 385 ASN 110 386 VAL 111 387 ASP 112 388 LYS 113 389 THR 114 390 ASP 115 391 ALA 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 UNP P0ABZ6 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SurA_P2 'E. coli' 562 Bacteria . Escherichia coli 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 $SurA_P2 'recombinant technology' . Escherichia coli . pET-28a(+) 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 $SurA_P2 0.6 mM '[U-95% 13C; U-95% 15N]' D2O 10 '% v/v' '[U-99% 2H]' TRIS 30 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DSS 0.01 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . 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 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D (H)CCH-TOCSY' '3D (H)CCH-COSY' '3D HN(CA)CO' 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 SurA_P2 _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 1 279 3 ASN H H 8.525 0.02 1 2 279 3 ASN HA H 4.699 0.02 9 3 279 3 ASN HB2 H 2.687 0.02 9 4 279 3 ASN HB3 H 2.777 0.02 9 5 279 3 ASN HD21 H 6.936 0.02 9 6 279 3 ASN HD22 H 7.627 0.02 9 7 279 3 ASN C C 175.103 0.30 9 8 279 3 ASN CA C 53.263 0.30 9 9 279 3 ASN CB C 38.926 0.30 9 10 279 3 ASN N N 120.005 0.30 1 11 279 3 ASN ND2 N 112.043 0.30 9 12 280 4 ILE H H 8.323 0.02 1 13 280 4 ILE HA H 4.249 0.02 9 14 280 4 ILE HB H 1.895 0.02 9 15 280 4 ILE HG12 H 1.136 0.02 9 16 280 4 ILE HG13 H 1.439 0.02 9 17 280 4 ILE HG2 H 0.86 0.02 9 18 280 4 ILE HD1 H 0.822 0.02 9 19 280 4 ILE C C 175.713 0.30 9 20 280 4 ILE CA C 61.027 0.30 9 21 280 4 ILE CB C 39.004 0.30 9 22 280 4 ILE CG1 C 26.865 0.30 9 23 280 4 ILE CG2 C 17.496 0.30 9 24 280 4 ILE CD1 C 13.178 0.30 9 25 280 4 ILE N N 121.13 0.30 1 26 281 5 SER H H 8.311 0.02 1 27 281 5 SER HA H 4.428 0.02 1 28 281 5 SER HB2 H 3.748 0.02 2 29 281 5 SER HB3 H 3.839 0.02 2 30 281 5 SER C C 174.2 0.30 1 31 281 5 SER CA C 57.947 0.30 1 32 281 5 SER CB C 64.332 0.30 1 33 281 5 SER N N 119.775 0.30 1 34 282 6 VAL H H 8.724 0.02 1 35 282 6 VAL HA H 4.38 0.02 1 36 282 6 VAL HB H 2.095 0.02 1 37 282 6 VAL HG1 H 0.697 0.02 2 38 282 6 VAL HG2 H 0.728 0.02 2 39 282 6 VAL C C 175.306 0.30 1 40 282 6 VAL CA C 61.419 0.30 1 41 282 6 VAL CB C 34.128 0.30 1 42 282 6 VAL CG1 C 20.476 0.30 1 43 282 6 VAL CG2 C 21.337 0.30 1 44 282 6 VAL N N 122.478 0.30 1 45 283 7 THR H H 8.299 0.02 1 46 283 7 THR HA H 4.262 0.02 1 47 283 7 THR HB H 4.041 0.02 1 48 283 7 THR HG2 H 1.219 0.02 1 49 283 7 THR C C 174.809 0.30 1 50 283 7 THR CA C 62.395 0.30 1 51 283 7 THR CB C 70.31 0.30 1 52 283 7 THR CG2 C 21.861 0.30 1 53 283 7 THR N N 120.649 0.30 1 54 284 8 GLU H H 9.08 0.02 1 55 284 8 GLU HA H 4.87 0.02 1 56 284 8 GLU HB2 H 1.925 0.02 2 57 284 8 GLU HB3 H 2.075 0.02 2 58 284 8 GLU HG2 H 2.048 0.02 2 59 284 8 GLU HG3 H 2.157 0.02 2 60 284 8 GLU C C 175.815 0.30 1 61 284 8 GLU CA C 54.979 0.30 1 62 284 8 GLU CB C 34.757 0.30 1 63 284 8 GLU CG C 37.368 0.30 1 64 284 8 GLU N N 123.541 0.30 1 65 285 9 VAL H H 9.491 0.02 1 66 285 9 VAL HA H 5.136 0.02 1 67 285 9 VAL HB H 2.107 0.02 1 68 285 9 VAL HG1 H 1.037 0.02 2 69 285 9 VAL HG2 H 1.021 0.02 2 70 285 9 VAL C C 174.257 0.30 1 71 285 9 VAL CA C 59.318 0.30 1 72 285 9 VAL CB C 34.914 0.30 1 73 285 9 VAL CG1 C 19.395 0.30 1 74 285 9 VAL CG2 C 21.632 0.30 1 75 285 9 VAL N N 113.087 0.30 1 76 286 10 HIS H H 8.5 0.02 1 77 286 10 HIS HA H 5.032 0.02 1 78 286 10 HIS HB2 H 1.965 0.02 2 79 286 10 HIS HB3 H 2.035 0.02 2 80 286 10 HIS HD2 H 7.113 0.02 1 81 286 10 HIS HE1 H 8.296 0.02 1 82 286 10 HIS C C 174.25 0.30 1 83 286 10 HIS CA C 51.656 0.30 1 84 286 10 HIS CB C 28.228 0.30 1 85 286 10 HIS CD2 C 120.336 0.30 1 86 286 10 HIS CE1 C 136.031 0.30 1 87 286 10 HIS N N 125.064 0.30 1 88 287 11 ALA H H 8.94 0.02 1 89 287 11 ALA HA H 5.101 0.02 1 90 287 11 ALA HB H 1.224 0.02 1 91 287 11 ALA C C 173.928 0.30 1 92 287 11 ALA CA C 49.656 0.30 1 93 287 11 ALA CB C 22.25 0.30 1 94 287 11 ALA N N 130.747 0.30 1 95 288 12 ARG H H 8.45 0.02 1 96 288 12 ARG HA H 5.391 0.02 1 97 288 12 ARG HB2 H 1.985 0.02 2 98 288 12 ARG HB3 H 2.097 0.02 2 99 288 12 ARG HG2 H 1.495 0.02 2 100 288 12 ARG HG3 H 1.495 0.02 2 101 288 12 ARG HD2 H 2.542 0.02 2 102 288 12 ARG HD3 H 2.859 0.02 2 103 288 12 ARG C C 174.363 0.30 1 104 288 12 ARG CA C 53.392 0.30 1 105 288 12 ARG CB C 34.6 0.30 1 106 288 12 ARG CG C 28.946 0.30 1 107 288 12 ARG CD C 42.153 0.30 1 108 288 12 ARG N N 112.333 0.30 1 109 289 13 HIS H H 9.54 0.02 1 110 289 13 HIS HA H 4.633 0.02 1 111 289 13 HIS HB2 H 2.862 0.02 2 112 289 13 HIS HB3 H 2.904 0.02 2 113 289 13 HIS HD2 H 7.083 0.02 1 114 289 13 HIS HE1 H 7.86 0.02 1 115 289 13 HIS C C 173.66 0.30 1 116 289 13 HIS CA C 54.469 0.30 1 117 289 13 HIS CB C 37.903 0.30 1 118 289 13 HIS CD2 C 116.757 0.30 1 119 289 13 HIS CE1 C 137.683 0.30 1 120 289 13 HIS N N 117.682 0.30 1 121 290 14 ILE H H 8.74 0.02 1 122 290 14 ILE HA H 3.538 0.02 1 123 290 14 ILE HB H 1.304 0.02 1 124 290 14 ILE HG12 H 1.416 0.02 1 125 290 14 ILE HG13 H 1.656 0.02 1 126 290 14 ILE HG2 H 0.515 0.02 1 127 290 14 ILE HD1 H 0.063 0.02 1 128 290 14 ILE C C 173.002 0.30 1 129 290 14 ILE CA C 61.721 0.30 1 130 290 14 ILE CB C 42.363 0.30 1 131 290 14 ILE CG1 C 28.957 0.30 1 132 290 14 ILE CG2 C 16.113 0.30 1 133 290 14 ILE CD1 C 13.176 0.30 1 134 290 14 ILE N N 121.457 0.30 1 135 291 15 LEU H H 7.599 0.02 1 136 291 15 LEU HA H 4.606 0.02 1 137 291 15 LEU HB2 H 1.475 0.02 2 138 291 15 LEU HB3 H 1.598 0.02 2 139 291 15 LEU HG H 1.615 0.02 1 140 291 15 LEU HD1 H 0.909 0.02 2 141 291 15 LEU HD2 H 0.909 0.02 2 142 291 15 LEU C C 175.161 0.30 1 143 291 15 LEU CA C 52.693 0.30 1 144 291 15 LEU CB C 46.136 0.30 1 145 291 15 LEU CG C 27.225 0.30 1 146 291 15 LEU CD1 C 24.668 0.30 1 147 291 15 LEU CD2 C 24.147 0.30 1 148 291 15 LEU N N 127.235 0.30 1 149 292 16 LEU H H 9.567 0.02 1 150 292 16 LEU HA H 5.171 0.02 1 151 292 16 LEU HB2 H 1.314 0.02 2 152 292 16 LEU HB3 H 1.595 0.02 2 153 292 16 LEU HG H 0.761 0.02 1 154 292 16 LEU HD1 H 0.93 0.02 2 155 292 16 LEU HD2 H 0.918 0.02 2 156 292 16 LEU C C 175.442 0.30 1 157 292 16 LEU CA C 53.958 0.30 1 158 292 16 LEU CB C 45.399 0.30 1 159 292 16 LEU CG C 27.133 0.30 1 160 292 16 LEU CD1 C 25.445 0.30 1 161 292 16 LEU CD2 C 23.932 0.30 1 162 292 16 LEU N N 125.544 0.30 1 163 293 17 LYS H H 8.526 0.02 1 164 293 17 LYS HA H 4.522 0.02 1 165 293 17 LYS HB2 H 1.75 0.02 2 166 293 17 LYS HB3 H 1.798 0.02 2 167 293 17 LYS HG2 H 1.379 0.02 2 168 293 17 LYS HG3 H 1.477 0.02 2 169 293 17 LYS HD2 H 1.706 0.02 2 170 293 17 LYS HD3 H 1.731 0.02 2 171 293 17 LYS HE2 H 3.058 0.02 2 172 293 17 LYS HE3 H 3.058 0.02 2 173 293 17 LYS C C 173.733 0.30 1 174 293 17 LYS CA C 53.665 0.30 1 175 293 17 LYS CB C 35.201 0.30 1 176 293 17 LYS CG C 23.897 0.30 1 177 293 17 LYS CD C 28.641 0.30 1 178 293 17 LYS CE C 42.275 0.30 1 179 293 17 LYS N N 122.627 0.30 1 180 294 18 PRO HA H 4.39 0.02 1 181 294 18 PRO HB2 H 1.929 0.02 2 182 294 18 PRO HB3 H 2.316 0.02 2 183 294 18 PRO HG2 H 2.01 0.02 2 184 294 18 PRO HG3 H 2.072 0.02 2 185 294 18 PRO HD2 H 3.661 0.02 2 186 294 18 PRO HD3 H 3.86 0.02 2 187 294 18 PRO C C 175.693 0.30 1 188 294 18 PRO CA C 63.365 0.30 1 189 294 18 PRO CB C 32.397 0.30 1 190 294 18 PRO CG C 27.433 0.30 1 191 294 18 PRO CD C 50.614 0.30 1 192 295 19 SER H H 9.635 0.02 1 193 295 19 SER HA H 4.244 0.02 1 194 295 19 SER HB2 H 3.829 0.02 2 195 295 19 SER HB3 H 3.868 0.02 2 196 295 19 SER C C 173.945 0.30 1 197 295 19 SER CA C 57.487 0.30 1 198 295 19 SER CB C 63.515 0.30 1 199 295 19 SER N N 121.421 0.30 1 200 296 20 PRO HA H 4.44 0.02 1 201 296 20 PRO HB2 H 1.865 0.02 2 202 296 20 PRO HB3 H 2.526 0.02 2 203 296 20 PRO HG2 H 1.991 0.02 2 204 296 20 PRO HG3 H 2.216 0.02 2 205 296 20 PRO HD2 H 3.974 0.02 2 206 296 20 PRO HD3 H 4.062 0.02 2 207 296 20 PRO C C 177.407 0.30 1 208 296 20 PRO CA C 65.452 0.30 1 209 296 20 PRO CB C 32.24 0.30 1 210 296 20 PRO CG C 28.256 0.30 1 211 296 20 PRO CD C 51.158 0.30 1 212 297 21 ILE H H 7.476 0.02 1 213 297 21 ILE HA H 4.58 0.02 1 214 297 21 ILE HB H 2.156 0.02 1 215 297 21 ILE HG12 H 1.042 0.02 1 216 297 21 ILE HG13 H 1.157 0.02 1 217 297 21 ILE HG2 H 0.878 0.02 1 218 297 21 ILE HD1 H 0.864 0.02 1 219 297 21 ILE C C 174.9 0.30 1 220 297 21 ILE CA C 60.333 0.30 1 221 297 21 ILE CB C 38.69 0.30 1 222 297 21 ILE CG1 C 26.413 0.30 1 223 297 21 ILE CG2 C 17.801 0.30 1 224 297 21 ILE CD1 C 13.877 0.30 1 225 297 21 ILE N N 107.556 0.30 1 226 298 22 MET H H 7.732 0.02 1 227 298 22 MET HA H 4.358 0.02 1 228 298 22 MET HB2 H 2.435 0.02 2 229 298 22 MET HB3 H 2.435 0.02 2 230 298 22 MET HG2 H 2.417 0.02 2 231 298 22 MET HG3 H 2.417 0.02 2 232 298 22 MET HE H 0.702 0.02 1 233 298 22 MET C C 174.053 0.30 1 234 298 22 MET CA C 55.605 0.30 1 235 298 22 MET CB C 33.069 0.30 1 236 298 22 MET CG C 33.756 0.30 1 237 298 22 MET CE C 19.225 0.30 1 238 298 22 MET N N 125.171 0.30 1 239 299 23 THR H H 8.857 0.02 1 240 299 23 THR HA H 5.536 0.02 1 241 299 23 THR HB H 4.301 0.02 1 242 299 23 THR HG2 H 1.287 0.02 1 243 299 23 THR C C 175.103 0.30 1 244 299 23 THR CA C 61.207 0.30 1 245 299 23 THR CB C 71.451 0.30 1 246 299 23 THR CG2 C 22.124 0.30 1 247 299 23 THR N N 117.655 0.30 1 248 300 24 ASP H H 8.674 0.02 1 249 300 24 ASP HA H 4.199 0.02 1 250 300 24 ASP HB2 H 2.707 0.02 2 251 300 24 ASP HB3 H 2.787 0.02 2 252 300 24 ASP C C 177.068 0.30 1 253 300 24 ASP CA C 58.945 0.30 1 254 300 24 ASP CB C 42.072 0.30 1 255 300 24 ASP N N 118.928 0.30 1 256 301 25 GLU H H 8.125 0.02 1 257 301 25 GLU HA H 3.799 0.02 1 258 301 25 GLU HB2 H 1.745 0.02 2 259 301 25 GLU HB3 H 1.935 0.02 2 260 301 25 GLU HG2 H 2.143 0.02 2 261 301 25 GLU HG3 H 2.189 0.02 2 262 301 25 GLU C C 178.254 0.30 1 263 301 25 GLU CA C 59.034 0.30 1 264 301 25 GLU CB C 29.487 0.30 1 265 301 25 GLU CG C 35.664 0.30 1 266 301 25 GLU N N 116.908 0.30 1 267 302 26 GLN H H 7.568 0.02 1 268 302 26 GLN HA H 3.807 0.02 1 269 302 26 GLN HB2 H 1.749 0.02 2 270 302 26 GLN HB3 H 1.932 0.02 2 271 302 26 GLN HG2 H 2.168 0.02 2 272 302 26 GLN HG3 H 2.328 0.02 2 273 302 26 GLN HE21 H 6.683 0.02 2 274 302 26 GLN C C 179.203 0.30 1 275 302 26 GLN CA C 58.73 0.30 1 276 302 26 GLN CB C 29.015 0.30 1 277 302 26 GLN CG C 35.408 0.30 1 278 302 26 GLN N N 117.13 0.30 1 279 302 26 GLN NE2 N 110.402 0.30 1 280 303 27 ALA H H 8.346 0.02 1 281 303 27 ALA HA H 3.889 0.02 1 282 303 27 ALA HB H 0.953 0.02 1 283 303 27 ALA C C 177.961 0.30 1 284 303 27 ALA CA C 54.856 0.30 1 285 303 27 ALA CB C 17.452 0.30 1 286 303 27 ALA N N 123.998 0.30 1 287 304 28 ARG H H 7.339 0.02 1 288 304 28 ARG HA H 2.967 0.02 1 289 304 28 ARG HB2 H 1.261 0.02 2 290 304 28 ARG HB3 H 1.261 0.02 2 291 304 28 ARG HG2 H 0.882 0.02 2 292 304 28 ARG HG3 H 1.05 0.02 2 293 304 28 ARG HD2 H 3.135 0.02 2 294 304 28 ARG HD3 H 3.135 0.02 2 295 304 28 ARG C C 178.22 0.30 1 296 304 28 ARG CA C 60.463 0.30 1 297 304 28 ARG CB C 29.015 0.30 1 298 304 28 ARG CG C 26.274 0.30 1 299 304 28 ARG CD C 42.911 0.30 1 300 304 28 ARG N N 118.201 0.30 1 301 305 29 VAL H H 7.854 0.02 1 302 305 29 VAL HA H 3.458 0.02 1 303 305 29 VAL HB H 1.855 0.02 1 304 305 29 VAL HG1 H 0.813 0.02 2 305 305 29 VAL HG2 H 0.895 0.02 2 306 305 29 VAL C C 178.729 0.30 1 307 305 29 VAL CA C 66.216 0.30 1 308 305 29 VAL CB C 31.689 0.30 1 309 305 29 VAL CG1 C 20.994 0.30 1 310 305 29 VAL CG2 C 23.063 0.30 1 311 305 29 VAL N N 116.873 0.30 1 312 306 30 LYS H H 7.896 0.02 1 313 306 30 LYS HA H 3.969 0.02 1 314 306 30 LYS HB2 H 1.696 0.02 2 315 306 30 LYS HB3 H 1.825 0.02 2 316 306 30 LYS HG2 H 1.009 0.02 2 317 306 30 LYS HG3 H 1.069 0.02 2 318 306 30 LYS HD2 H 1.407 0.02 2 319 306 30 LYS HD3 H 1.567 0.02 2 320 306 30 LYS HE2 H 2.933 0.02 2 321 306 30 LYS HE3 H 2.933 0.02 2 322 306 30 LYS C C 179.101 0.30 1 323 306 30 LYS CA C 58.467 0.30 1 324 306 30 LYS CB C 31.375 0.30 1 325 306 30 LYS CG C 24.238 0.30 1 326 306 30 LYS CD C 28.958 0.30 1 327 306 30 LYS CE C 41.854 0.30 1 328 306 30 LYS N N 121.34 0.30 1 329 307 31 LEU H H 7.942 0.02 1 330 307 31 LEU HA H 3.879 0.02 1 331 307 31 LEU HB2 H 2.268 0.02 2 332 307 31 LEU HB3 H 2.542 0.02 2 333 307 31 LEU HG H 1.41 0.02 1 334 307 31 LEU HD1 H 1.41 0.02 2 335 307 31 LEU HD2 H 1.41 0.02 2 336 307 31 LEU C C 179.067 0.30 1 337 307 31 LEU CA C 57.88 0.30 1 338 307 31 LEU CB C 41.679 0.30 1 339 307 31 LEU CG C 28.603 0.30 1 340 307 31 LEU CD1 C 24.087 0.30 1 341 307 31 LEU CD2 C 24.087 0.30 1 342 307 31 LEU N N 117.562 0.30 1 343 308 32 GLU H H 8.311 0.02 1 344 308 32 GLU HA H 3.959 0.02 1 345 308 32 GLU HB2 H 1.925 0.02 2 346 308 32 GLU HB3 H 1.951 0.02 2 347 308 32 GLU HG2 H 2.301 0.02 2 348 308 32 GLU HG3 H 2.363 0.02 2 349 308 32 GLU C C 180.389 0.30 1 350 308 32 GLU CA C 59.812 0.30 1 351 308 32 GLU CB C 29.329 0.30 1 352 308 32 GLU CG C 36.365 0.30 1 353 308 32 GLU N N 119.775 0.30 1 354 309 33 GLN H H 8.049 0.02 1 355 309 33 GLN HA H 3.949 0.02 1 356 309 33 GLN HB2 H 2.095 0.02 2 357 309 33 GLN HB3 H 2.2 0.02 2 358 309 33 GLN HG2 H 2.259 0.02 2 359 309 33 GLN HG3 H 2.419 0.02 2 360 309 33 GLN HE21 H 6.749 0.02 2 361 309 33 GLN HE22 H 7.476 0.02 2 362 309 33 GLN C C 178.322 0.30 1 363 309 33 GLN CA C 58.684 0.30 1 364 309 33 GLN CB C 27.835 0.30 1 365 309 33 GLN CG C 33.807 0.30 1 366 309 33 GLN N N 121.807 0.30 1 367 309 33 GLN NE2 N 112.746 0.30 1 368 310 34 ILE H H 8.308 0.02 1 369 310 34 ILE HA H 3.538 0.02 1 370 310 34 ILE HB H 1.575 0.02 1 371 310 34 ILE HG12 H 0.486 0.02 1 372 310 34 ILE HG13 H 1.433 0.02 1 373 310 34 ILE HG2 H 0.499 0.02 1 374 310 34 ILE HD1 H 0.095 0.02 1 375 310 34 ILE C C 177.983 0.30 1 376 310 34 ILE CA C 65.485 0.30 1 377 310 34 ILE CB C 38.218 0.30 1 378 310 34 ILE CG1 C 28.654 0.30 1 379 310 34 ILE CG2 C 17.437 0.30 1 380 310 34 ILE CD1 C 14.161 0.30 1 381 310 34 ILE N N 121.642 0.30 1 382 311 35 ALA H H 8.6 0.02 1 383 311 35 ALA HA H 3.778 0.02 1 384 311 35 ALA HB H 1.544 0.02 1 385 311 35 ALA C C 179.813 0.30 1 386 311 35 ALA CA C 55.636 0.30 1 387 311 35 ALA CB C 18.396 0.30 1 388 311 35 ALA N N 120.456 0.30 1 389 312 36 ALA H H 7.793 0.02 1 390 312 36 ALA HA H 4.059 0.02 1 391 312 36 ALA HB H 1.504 0.02 1 392 312 36 ALA C C 181.033 0.30 1 393 312 36 ALA CA C 55.127 0.30 1 394 312 36 ALA CB C 17.767 0.30 1 395 312 36 ALA N N 119.812 0.30 1 396 313 37 ASP H H 8.242 0.02 1 397 313 37 ASP HA H 4.39 0.02 1 398 313 37 ASP HB2 H 2.376 0.02 2 399 313 37 ASP HB3 H 2.917 0.02 2 400 313 37 ASP C C 178.481 0.30 1 401 313 37 ASP CA C 57.036 0.30 1 402 313 37 ASP CB C 39.791 0.30 1 403 313 37 ASP N N 122.155 0.30 1 404 314 38 ILE H H 8.485 0.02 1 405 314 38 ILE HA H 3.999 0.02 1 406 314 38 ILE HB H 1.786 0.02 1 407 314 38 ILE HG12 H 1.662 0.02 1 408 314 38 ILE HG13 H 1.662 0.02 1 409 314 38 ILE HG2 H 1.023 0.02 1 410 314 38 ILE HD1 H 0.506 0.02 1 411 314 38 ILE C C 180.796 0.30 1 412 314 38 ILE CA C 64.536 0.30 1 413 314 38 ILE CB C 38.611 0.30 1 414 314 38 ILE CG1 C 29.277 0.30 1 415 314 38 ILE CG2 C 17.562 0.30 1 416 314 38 ILE CD1 C 16.074 0.30 1 417 314 38 ILE N N 122.774 0.30 1 418 315 39 LYS H H 8.55 0.02 1 419 315 39 LYS HA H 4.069 0.02 1 420 315 39 LYS HB2 H 1.904 0.02 2 421 315 39 LYS HB3 H 1.935 0.02 2 422 315 39 LYS HG2 H 1.579 0.02 2 423 315 39 LYS HG3 H 1.652 0.02 2 424 315 39 LYS HD2 H 1.699 0.02 2 425 315 39 LYS HD3 H 1.728 0.02 2 426 315 39 LYS HE2 H 3.161 0.02 2 427 315 39 LYS HE3 H 3.189 0.02 2 428 315 39 LYS C C 178.977 0.30 1 429 315 39 LYS CA C 59.77 0.30 1 430 315 39 LYS CB C 32.461 0.30 1 431 315 39 LYS CG C 25.673 0.30 1 432 315 39 LYS CD C 29.394 0.30 1 433 315 39 LYS CE C 42.136 0.30 1 434 315 39 LYS N N 121.081 0.30 1 435 316 40 SER H H 8.191 0.02 1 436 316 40 SER HA H 4.423 0.02 1 437 316 40 SER HB2 H 3.999 0.02 2 438 316 40 SER HB3 H 4.149 0.02 2 439 316 40 SER C C 175.611 0.30 1 440 316 40 SER CA C 58.896 0.30 1 441 316 40 SER CB C 63.781 0.30 1 442 316 40 SER N N 111.202 0.30 1 443 317 41 GLY H H 7.887 0.02 1 444 317 41 GLY HA2 H 3.939 0.02 2 445 317 41 GLY HA3 H 4.239 0.02 2 446 317 41 GLY C C 174.866 0.30 1 447 317 41 GLY CA C 45.642 0.30 1 448 317 41 GLY N N 110.21 0.30 1 449 318 42 LYS H H 8.416 0.02 1 450 318 42 LYS HA H 4.069 0.02 1 451 318 42 LYS HB2 H 1.685 0.02 2 452 318 42 LYS HB3 H 1.795 0.02 2 453 318 42 LYS HG2 H 1.349 0.02 2 454 318 42 LYS HG3 H 1.484 0.02 2 455 318 42 LYS HD2 H 1.585 0.02 2 456 318 42 LYS HD3 H 1.869 0.02 2 457 318 42 LYS HE2 H 2.94 0.02 2 458 318 42 LYS HE3 H 3.009 0.02 2 459 318 42 LYS C C 176.561 0.30 1 460 318 42 LYS CA C 58.5 0.30 1 461 318 42 LYS CB C 33.184 0.30 1 462 318 42 LYS CG C 24.798 0.30 1 463 318 42 LYS CD C 29.135 0.30 1 464 318 42 LYS CE C 42.061 0.30 1 465 318 42 LYS N N 122.107 0.30 1 466 319 43 THR H H 7.483 0.02 1 467 319 43 THR HA H 4.575 0.02 1 468 319 43 THR HB H 4.019 0.02 1 469 319 43 THR HG2 H 0.909 0.02 1 470 319 43 THR C C 172.698 0.30 1 471 319 43 THR CA C 58.814 0.30 1 472 319 43 THR CB C 69.602 0.30 1 473 319 43 THR CG2 C 18.741 0.30 1 474 319 43 THR N N 110.406 0.30 1 475 320 44 THR H H 8.063 0.02 1 476 320 44 THR HA H 5.105 0.02 1 477 320 44 THR HB H 4.475 0.02 1 478 320 44 THR HG2 H 1.354 0.02 1 479 320 44 THR C C 174.629 0.30 1 480 320 44 THR CA C 59.182 0.30 1 481 320 44 THR CB C 68.047 0.30 1 482 320 44 THR CG2 C 22.708 0.30 1 483 320 44 THR N N 110.292 0.30 1 484 321 45 PHE H H 9.555 0.02 1 485 321 45 PHE HA H 3.7 0.02 1 486 321 45 PHE HB2 H 3.037 0.02 2 487 321 45 PHE HB3 H 3.087 0.02 2 488 321 45 PHE HD1 H 7.054 0.02 3 489 321 45 PHE HD2 H 7.054 0.02 3 490 321 45 PHE HE1 H 7.083 0.02 3 491 321 45 PHE HE2 H 7.083 0.02 3 492 321 45 PHE HZ H 6.96 0.02 1 493 321 45 PHE C C 177.647 0.30 1 494 321 45 PHE CA C 61.808 0.30 1 495 321 45 PHE CB C 39.476 0.30 1 496 321 45 PHE CD1 C 129.973 0.30 3 497 321 45 PHE CD2 C 129.973 0.30 3 498 321 45 PHE CE1 C 132.452 0.30 3 499 321 45 PHE CE2 C 132.452 0.30 3 500 321 45 PHE CZ C 127.358 0.30 1 501 321 45 PHE N N 124.366 0.30 1 502 322 46 ALA H H 8.872 0.02 1 503 322 46 ALA HA H 3.996 0.02 1 504 322 46 ALA HB H 1.524 0.02 1 505 322 46 ALA C C 180.475 0.30 1 506 322 46 ALA CA C 55.249 0.30 1 507 322 46 ALA CB C 18.632 0.30 1 508 322 46 ALA N N 117.352 0.30 1 509 323 47 ALA H H 7.833 0.02 1 510 323 47 ALA HA H 4.049 0.02 1 511 323 47 ALA HB H 1.414 0.02 1 512 323 47 ALA C C 180.897 0.30 1 513 323 47 ALA CA C 54.993 0.30 1 514 323 47 ALA CB C 18.475 0.30 1 515 323 47 ALA N N 120.256 0.30 1 516 324 48 ALA H H 8.363 0.02 1 517 324 48 ALA HA H 4.319 0.02 1 518 324 48 ALA HB H 1.334 0.02 1 519 324 48 ALA C C 179.847 0.30 1 520 324 48 ALA CA C 54.542 0.30 1 521 324 48 ALA CB C 18.239 0.30 1 522 324 48 ALA N N 122.526 0.30 1 523 325 49 ALA H H 8.916 0.02 1 524 325 49 ALA HA H 3.889 0.02 1 525 325 49 ALA HB H 1.344 0.02 1 526 325 49 ALA C C 179.474 0.30 1 527 325 49 ALA CA C 55.503 0.30 1 528 325 49 ALA CB C 17.216 0.30 1 529 325 49 ALA N N 121.737 0.30 1 530 326 50 LYS H H 7.742 0.02 1 531 326 50 LYS HA H 3.919 0.02 1 532 326 50 LYS HB2 H 1.915 0.02 2 533 326 50 LYS HB3 H 1.915 0.02 2 534 326 50 LYS HG2 H 1.51 0.02 2 535 326 50 LYS HG3 H 1.568 0.02 2 536 326 50 LYS HD2 H 1.704 0.02 2 537 326 50 LYS HD3 H 1.733 0.02 2 538 326 50 LYS HE2 H 2.933 0.02 2 539 326 50 LYS HE3 H 2.975 0.02 2 540 326 50 LYS C C 179.384 0.30 1 541 326 50 LYS CA C 59.442 0.30 1 542 326 50 LYS CB C 32.633 0.30 1 543 326 50 LYS CG C 25.642 0.30 1 544 326 50 LYS CD C 29.603 0.30 1 545 326 50 LYS CE C 42.223 0.30 1 546 326 50 LYS N N 117.55 0.30 1 547 327 51 GLU H H 7.742 0.02 1 548 327 51 GLU HA H 3.809 0.02 1 549 327 51 GLU HB2 H 1.154 0.02 2 550 327 51 GLU HB3 H 1.615 0.02 2 551 327 51 GLU HG2 H 0.997 0.02 2 552 327 51 GLU HG3 H 1.536 0.02 2 553 327 51 GLU C C 177.915 0.30 1 554 327 51 GLU CA C 58.684 0.30 1 555 327 51 GLU CB C 30.509 0.30 1 556 327 51 GLU CG C 35.015 0.30 1 557 327 51 GLU N N 117.55 0.30 1 558 328 52 PHE H H 8.426 0.02 1 559 328 52 PHE HA H 4.206 0.02 1 560 328 52 PHE HB2 H 2.726 0.02 2 561 328 52 PHE HB3 H 2.726 0.02 2 562 328 52 PHE HD1 H 7.299 0.02 3 563 328 52 PHE HD2 H 7.299 0.02 3 564 328 52 PHE HE1 H 6.925 0.02 3 565 328 52 PHE HE2 H 6.925 0.02 3 566 328 52 PHE HZ H 6.412 0.02 1 567 328 52 PHE C C 177.068 0.30 1 568 328 52 PHE CA C 58.556 0.30 1 569 328 52 PHE CB C 42.131 0.30 1 570 328 52 PHE CD1 C 132.169 0.30 3 571 328 52 PHE CD2 C 132.169 0.30 3 572 328 52 PHE CE1 C 130.042 0.30 3 573 328 52 PHE CE2 C 130.042 0.30 3 574 328 52 PHE CZ C 129.423 0.30 1 575 328 52 PHE N N 111.563 0.30 1 576 329 53 SER H H 8.658 0.02 1 577 329 53 SER HA H 4.416 0.02 1 578 329 53 SER HB2 H 3.994 0.02 2 579 329 53 SER HB3 H 3.874 0.02 2 580 329 53 SER C C 177.001 0.30 1 581 329 53 SER CA C 58.761 0.30 1 582 329 53 SER CB C 64.345 0.30 1 583 329 53 SER N N 109.469 0.30 1 584 330 54 GLN H H 9.723 0.02 1 585 330 54 GLN HA H 4.273 0.02 1 586 330 54 GLN HB2 H 2.113 0.02 2 587 330 54 GLN HB3 H 1.972 0.02 2 588 330 54 GLN HG2 H 2.324 0.02 2 589 330 54 GLN HG3 H 2.342 0.02 2 590 330 54 GLN HE21 H 6.962 0.02 2 591 330 54 GLN HE22 H 7.556 0.02 2 592 330 54 GLN C C 174.561 0.30 1 593 330 54 GLN CA C 55.084 0.30 1 594 330 54 GLN CB C 28.543 0.30 1 595 330 54 GLN CG C 33.913 0.30 1 596 330 54 GLN N N 125.474 0.30 1 597 330 54 GLN NE2 N 111.106 0.30 1 598 331 55 ASP H H 7.295 0.02 1 599 331 55 ASP HA H 5.207 0.02 1 600 331 55 ASP HB2 H 2.54 0.02 2 601 331 55 ASP HB3 H 2.7 0.02 2 602 331 55 ASP C C 174.595 0.30 1 603 331 55 ASP CA C 50.215 0.30 1 604 331 55 ASP CB C 41.776 0.30 1 605 331 55 ASP N N 117 0.30 1 606 332 56 PRO HA H 4.383 0.02 1 607 332 56 PRO HB2 H 1.907 0.02 2 608 332 56 PRO HB3 H 2.314 0.02 2 609 332 56 PRO HG2 H 2.021 0.02 2 610 332 56 PRO HG3 H 2.068 0.02 2 611 332 56 PRO HD2 H 3.658 0.02 2 612 332 56 PRO HD3 H 3.855 0.02 2 613 332 56 PRO C C 178.73 0.30 1 614 332 56 PRO CA C 63.192 0.30 1 615 332 56 PRO CB C 31.847 0.30 1 616 332 56 PRO CG C 27.384 0.30 1 617 332 56 PRO CD C 50.543 0.30 1 618 333 57 GLY H H 8.094 0.02 1 619 333 57 GLY HA2 H 3.899 0.02 2 620 333 57 GLY HA3 H 4.089 0.02 2 621 333 57 GLY C C 174.265 0.30 1 622 333 57 GLY CA C 46.25 0.30 1 623 333 57 GLY N N 105.597 0.30 1 624 334 58 SER H H 7.369 0.02 1 625 334 58 SER HA H 4.271 0.02 1 626 334 58 SER HB2 H 3.671 0.02 2 627 334 58 SER HB3 H 3.671 0.02 2 628 334 58 SER C C 177.306 0.30 1 629 334 58 SER CA C 59.248 0.30 1 630 334 58 SER CB C 65.573 0.30 1 631 334 58 SER N N 108.758 0.30 1 632 335 59 ALA H H 8.526 0.02 1 633 335 59 ALA HA H 3.879 0.02 1 634 335 59 ALA HB H 1.444 0.02 1 635 335 59 ALA C C 178.711 0.30 1 636 335 59 ALA CA C 57.259 0.30 1 637 335 59 ALA CB C 19.183 0.30 1 638 335 59 ALA N N 130.744 0.30 1 639 336 60 ASN H H 8.618 0.02 1 640 336 60 ASN HA H 4.634 0.02 1 641 336 60 ASN HB2 H 2.887 0.02 2 642 336 60 ASN HB3 H 2.887 0.02 2 643 336 60 ASN HD21 H 7.023 0.02 2 644 336 60 ASN C C 176.029 0.30 1 645 336 60 ASN CA C 54.756 0.30 1 646 336 60 ASN CB C 37.982 0.30 1 647 336 60 ASN N N 111.353 0.30 1 648 336 60 ASN ND2 N 112.512 0.30 1 649 337 61 GLN H H 7.62 0.02 1 650 337 61 GLN HA H 4.79 0.02 1 651 337 61 GLN HB2 H 2.126 0.02 2 652 337 61 GLN HB3 H 2.506 0.02 2 653 337 61 GLN HG2 H 2.415 0.02 2 654 337 61 GLN HG3 H 2.47 0.02 2 655 337 61 GLN C C 177.475 0.30 1 656 337 61 GLN CA C 54.574 0.30 1 657 337 61 GLN CB C 28.228 0.30 1 658 337 61 GLN CG C 33.807 0.30 1 659 337 61 GLN N N 118.296 0.30 1 660 338 62 GLY H H 8.257 0.02 1 661 338 62 GLY HA2 H 4.089 0.02 2 662 338 62 GLY HA3 H 4.089 0.02 2 663 338 62 GLY C C 174.495 0.30 1 664 338 62 GLY CA C 47.393 0.30 1 665 338 62 GLY N N 109.201 0.30 1 666 339 63 GLY H H 8.286 0.02 1 667 339 63 GLY HA2 H 3.947 0.02 2 668 339 63 GLY HA3 H 4.224 0.02 2 669 339 63 GLY C C 174.29 0.30 1 670 339 63 GLY CA C 45.445 0.30 1 671 339 63 GLY N N 105.072 0.30 1 672 340 64 ASP H H 6.999 0.02 1 673 340 64 ASP HA H 4.199 0.02 1 674 340 64 ASP HB2 H 2.747 0.02 2 675 340 64 ASP HB3 H 3.017 0.02 2 676 340 64 ASP C C 175.645 0.30 1 677 340 64 ASP CA C 56.613 0.30 1 678 340 64 ASP CB C 42.528 0.30 1 679 340 64 ASP N N 119.367 0.30 1 680 341 65 LEU H H 8.48 0.02 1 681 341 65 LEU HA H 4.3 0.02 1 682 341 65 LEU HB2 H 1.665 0.02 2 683 341 65 LEU HB3 H 1.604 0.02 2 684 341 65 LEU HG H 1.639 0.02 1 685 341 65 LEU HD1 H 0.912 0.02 2 686 341 65 LEU HD2 H 0.849 0.02 2 687 341 65 LEU C C 178.084 0.30 1 688 341 65 LEU CA C 54.902 0.30 1 689 341 65 LEU CB C 42.759 0.30 1 690 341 65 LEU CG C 26.916 0.30 1 691 341 65 LEU CD1 C 24.97 0.30 1 692 341 65 LEU CD2 C 23.337 0.30 1 693 341 65 LEU N N 126.635 0.30 1 694 342 66 GLY H H 8.903 0.02 1 695 342 66 GLY HA2 H 3.55 0.02 2 696 342 66 GLY HA3 H 3.55 0.02 2 697 342 66 GLY C C 172.088 0.30 1 698 342 66 GLY CA C 44.536 0.30 1 699 342 66 GLY N N 109.026 0.30 1 700 343 67 TRP H H 8.237 0.02 1 701 343 67 TRP HA H 4.297 0.02 1 702 343 67 TRP HB2 H 1.967 0.02 2 703 343 67 TRP HB3 H 2.046 0.02 2 704 343 67 TRP HD1 H 6.96 0.02 1 705 343 67 TRP HE1 H 9.812 0.02 1 706 343 67 TRP HE3 H 7.22 0.02 1 707 343 67 TRP HZ2 H 7.487 0.02 4 708 343 67 TRP HZ3 H 7.148 0.02 4 709 343 67 TRP HH2 H 7.164 0.02 1 710 343 67 TRP C C 177.509 0.30 1 711 343 67 TRP CA C 57.383 0.30 1 712 343 67 TRP CB C 30.352 0.30 1 713 343 67 TRP CD1 C 127.358 0.30 1 714 343 67 TRP CE3 C 124.673 0.30 1 715 343 67 TRP CZ2 C 114.967 0.30 1 716 343 67 TRP CZ3 C 122.057 0.30 1 717 343 67 TRP CH2 C 124.122 0.30 1 718 343 67 TRP N N 120.268 0.30 1 719 343 67 TRP NE1 N 128.525 0.30 1 720 344 68 ALA H H 9.098 0.02 1 721 344 68 ALA HA H 4.85 0.02 1 722 344 68 ALA HB H 1.334 0.02 1 723 344 68 ALA C C 177.373 0.30 1 724 344 68 ALA CA C 51.524 0.30 1 725 344 68 ALA CB C 23.43 0.30 1 726 344 68 ALA N N 125.207 0.30 1 727 345 69 THR H H 8.216 0.02 1 728 345 69 THR HA H 5.098 0.02 1 729 345 69 THR HB H 4.476 0.02 1 730 345 69 THR HG2 H 1.358 0.02 1 731 345 69 THR C C 174.188 0.30 1 732 345 69 THR CA C 59.248 0.30 1 733 345 69 THR CB C 67.908 0.30 1 734 345 69 THR CG2 C 22.533 0.30 1 735 345 69 THR N N 113.733 0.30 1 736 346 70 PRO HA H 4.319 0.02 1 737 346 70 PRO HB2 H 2.156 0.02 2 738 346 70 PRO HB3 H 2.316 0.02 2 739 346 70 PRO HG2 H 1.988 0.02 2 740 346 70 PRO HG3 H 2.219 0.02 2 741 346 70 PRO HD2 H 3.663 0.02 2 742 346 70 PRO HD3 H 3.864 0.02 2 743 346 70 PRO C C 176.391 0.30 1 744 346 70 PRO CA C 64.844 0.30 1 745 346 70 PRO CB C 31.925 0.30 1 746 346 70 PRO CG C 27.908 0.30 1 747 346 70 PRO CD C 50.987 0.30 1 748 347 71 ASP H H 8.063 0.02 1 749 347 71 ASP HA H 4.289 0.02 1 750 347 71 ASP HB2 H 2.646 0.02 2 751 347 71 ASP HB3 H 2.706 0.02 2 752 347 71 ASP C C 176.831 0.30 1 753 347 71 ASP CA C 55.387 0.30 1 754 347 71 ASP CB C 40.027 0.30 1 755 347 71 ASP N N 113.569 0.30 1 756 348 72 ILE H H 7.174 0.02 1 757 348 72 ILE HA H 4.069 0.02 1 758 348 72 ILE HB H 1.695 0.02 1 759 348 72 ILE HG12 H 0.29 0.02 1 760 348 72 ILE HG13 H 0.889 0.02 1 761 348 72 ILE HG2 H 0.929 0.02 1 762 348 72 ILE HD1 H 0.625 0.02 1 763 348 72 ILE C C 176.831 0.30 1 764 348 72 ILE CA C 62.198 0.30 1 765 348 72 ILE CB C 38.06 0.30 1 766 348 72 ILE CG1 C 25.354 0.30 1 767 348 72 ILE CG2 C 21.109 0.30 1 768 348 72 ILE CD1 C 17.225 0.30 1 769 348 72 ILE N N 113.462 0.30 1 770 349 73 PHE H H 7.288 0.02 1 771 349 73 PHE HA H 4.326 0.02 1 772 349 73 PHE HB2 H 2.583 0.02 2 773 349 73 PHE HB3 H 2.717 0.02 2 774 349 73 PHE HD1 H 6.209 0.02 3 775 349 73 PHE HD2 H 6.209 0.02 3 776 349 73 PHE HE1 H 6.303 0.02 3 777 349 73 PHE HE2 H 6.303 0.02 3 778 349 73 PHE HZ H 5.885 0.02 1 779 349 73 PHE C C 174.968 0.30 1 780 349 73 PHE CA C 56.561 0.30 1 781 349 73 PHE CB C 41.042 0.30 1 782 349 73 PHE CD1 C 128.495 0.30 3 783 349 73 PHE CD2 C 128.495 0.30 3 784 349 73 PHE CE1 C 130.318 0.30 3 785 349 73 PHE CE2 C 130.318 0.30 3 786 349 73 PHE CZ C 131.075 0.30 1 787 349 73 PHE N N 120.127 0.30 1 788 350 74 ASP H H 8.627 0.02 1 789 350 74 ASP HA H 4.693 0.02 1 790 350 74 ASP HB2 H 2.747 0.02 2 791 350 74 ASP HB3 H 2.798 0.02 2 792 350 74 ASP C C 175.239 0.30 1 793 350 74 ASP CA C 52.958 0.30 1 794 350 74 ASP CB C 39.815 0.30 1 795 350 74 ASP N N 121.877 0.30 1 796 351 75 PRO HA H 4.109 0.02 1 797 351 75 PRO HB2 H 2.012 0.02 2 798 351 75 PRO HB3 H 2.406 0.02 2 799 351 75 PRO HG2 H 2.051 0.02 2 800 351 75 PRO HG3 H 2.175 0.02 2 801 351 75 PRO HD2 H 3.975 0.02 2 802 351 75 PRO HD3 H 4.075 0.02 2 803 351 75 PRO C C 177.894 0.30 1 804 351 75 PRO CA C 66.604 0.30 1 805 351 75 PRO CB C 32.318 0.30 1 806 351 75 PRO CG C 28.135 0.30 1 807 351 75 PRO CD C 51.168 0.30 1 808 352 76 ALA H H 8.625 0.02 1 809 352 76 ALA HA H 4.209 0.02 1 810 352 76 ALA HB H 1.414 0.02 1 811 352 76 ALA C C 180.953 0.30 1 812 352 76 ALA CA C 55.198 0.30 1 813 352 76 ALA CB C 19.261 0.30 1 814 352 76 ALA N N 119.674 0.30 1 815 353 77 PHE H H 7.727 0.02 1 816 353 77 PHE HA H 3.802 0.02 1 817 353 77 PHE HB2 H 1.895 0.02 2 818 353 77 PHE HB3 H 1.895 0.02 2 819 353 77 PHE HD1 H 6.782 0.02 3 820 353 77 PHE HD2 H 6.782 0.02 3 821 353 77 PHE HE1 H 6.852 0.02 3 822 353 77 PHE HE2 H 6.852 0.02 3 823 353 77 PHE HZ H 6.7 0.02 1 824 353 77 PHE C C 176.696 0.30 1 825 353 77 PHE CA C 60.382 0.30 1 826 353 77 PHE CB C 40.735 0.30 1 827 353 77 PHE CD1 C 129.492 0.30 3 828 353 77 PHE CD2 C 129.492 0.30 3 829 353 77 PHE CE1 C 130.868 0.30 3 830 353 77 PHE CE2 C 130.868 0.30 3 831 353 77 PHE CZ C 130.799 0.30 1 832 353 77 PHE N N 121.2 0.30 1 833 354 78 ARG H H 8.92 0.02 1 834 354 78 ARG HA H 3.899 0.02 1 835 354 78 ARG HB2 H 2.015 0.02 2 836 354 78 ARG HB3 H 2.085 0.02 2 837 354 78 ARG HG2 H 1.619 0.02 2 838 354 78 ARG HG3 H 1.771 0.02 2 839 354 78 ARG HD2 H 3.12 0.02 2 840 354 78 ARG HD3 H 3.23 0.02 2 841 354 78 ARG C C 178.616 0.30 1 842 354 78 ARG CA C 60.181 0.30 1 843 354 78 ARG CB C 30.509 0.30 1 844 354 78 ARG CG C 26.823 0.30 1 845 354 78 ARG CD C 43.566 0.30 1 846 354 78 ARG N N 118.541 0.30 1 847 355 79 ASP H H 8.521 0.02 1 848 355 79 ASP HA H 4.339 0.02 1 849 355 79 ASP HB2 H 2.596 0.02 2 850 355 79 ASP HB3 H 2.767 0.02 2 851 355 79 ASP C C 178.501 0.30 1 852 355 79 ASP CA C 57.396 0.30 1 853 355 79 ASP CB C 40.813 0.30 1 854 355 79 ASP N N 118.722 0.30 1 855 356 80 ALA H H 7.347 0.02 1 856 356 80 ALA HA H 3.999 0.02 1 857 356 80 ALA HB H 1.314 0.02 1 858 356 80 ALA C C 180.49 0.30 1 859 356 80 ALA CA C 54.91 0.30 1 860 356 80 ALA CB C 19.183 0.30 1 861 356 80 ALA N N 120.687 0.30 1 862 357 81 LEU H H 7.954 0.02 1 863 357 81 LEU HA H 3.748 0.02 1 864 357 81 LEU HB2 H 1.595 0.02 2 865 357 81 LEU HB3 H 1.755 0.02 2 866 357 81 LEU HG H 0.759 0.02 1 867 357 81 LEU HD1 H 0.859 0.02 2 868 357 81 LEU HD2 H 0.928 0.02 2 869 357 81 LEU C C 179 0.30 1 870 357 81 LEU CA C 57.899 0.30 1 871 357 81 LEU CB C 42.623 0.30 1 872 357 81 LEU CG C 25.875 0.30 1 873 357 81 LEU CD1 C 24.329 0.30 1 874 357 81 LEU CD2 C 23.385 0.30 1 875 357 81 LEU N N 116.978 0.30 1 876 358 82 THR H H 7.86 0.02 1 877 358 82 THR HA H 4.126 0.02 1 878 358 82 THR HB H 4.394 0.02 1 879 358 82 THR HG2 H 1.232 0.02 1 880 358 82 THR C C 175.443 0.30 1 881 358 82 THR CA C 64.497 0.30 1 882 358 82 THR CB C 69.445 0.30 1 883 358 82 THR CG2 C 21.602 0.30 1 884 358 82 THR N N 107.778 0.30 1 885 359 83 ARG H H 7.369 0.02 1 886 359 83 ARG HA H 4.4 0.02 1 887 359 83 ARG HB2 H 1.655 0.02 2 888 359 83 ARG HB3 H 2.045 0.02 2 889 359 83 ARG HG2 H 1.622 0.02 2 890 359 83 ARG HG3 H 1.754 0.02 2 891 359 83 ARG HD2 H 3.123 0.02 2 892 359 83 ARG HD3 H 3.209 0.02 2 893 359 83 ARG C C 176.187 0.30 1 894 359 83 ARG CA C 55.951 0.30 1 895 359 83 ARG CB C 30.981 0.30 1 896 359 83 ARG CG C 27.37 0.30 1 897 359 83 ARG CD C 43.578 0.30 1 898 359 83 ARG N N 108.758 0.30 1 899 360 84 LEU H H 7.209 0.02 1 900 360 84 LEU HA H 4.38 0.02 1 901 360 84 LEU HB2 H 1.795 0.02 2 902 360 84 LEU HB3 H 1.454 0.02 2 903 360 84 LEU HG H 1.9 0.02 1 904 360 84 LEU HD1 H 0.543 0.02 2 905 360 84 LEU HD2 H 0.543 0.02 2 906 360 84 LEU C C 175.882 0.30 1 907 360 84 LEU CA C 54.319 0.30 1 908 360 84 LEU CB C 43.566 0.30 1 909 360 84 LEU CG C 25.7 0.30 1 910 360 84 LEU CD1 C 22.316 0.30 1 911 360 84 LEU CD2 C 22.316 0.30 1 912 360 84 LEU N N 120.256 0.30 1 913 361 85 ASN H H 8.116 0.02 1 914 361 85 ASN HA H 4.836 0.02 1 915 361 85 ASN HB2 H 2.476 0.02 2 916 361 85 ASN HB3 H 2.767 0.02 2 917 361 85 ASN HD21 H 6.988 0.02 2 918 361 85 ASN HD22 H 7.473 0.02 2 919 361 85 ASN C C 175.137 0.30 1 920 361 85 ASN CA C 51.266 0.30 1 921 361 85 ASN CB C 40.577 0.30 1 922 361 85 ASN N N 117.538 0.30 1 923 361 85 ASN ND2 N 112.959 0.30 1 924 362 86 LYS H H 8.525 0.02 1 925 362 86 LYS HA H 3.598 0.02 1 926 362 86 LYS HB2 H 1.725 0.02 2 927 362 86 LYS HB3 H 1.885 0.02 2 928 362 86 LYS HG2 H 1.205 0.02 2 929 362 86 LYS HG3 H 1.498 0.02 2 930 362 86 LYS HD2 H 1.856 0.02 2 931 362 86 LYS HD3 H 1.856 0.02 2 932 362 86 LYS HE2 H 3.095 0.02 2 933 362 86 LYS HE3 H 3.179 0.02 2 934 362 86 LYS C C 177.882 0.30 1 935 362 86 LYS CA C 59.335 0.30 1 936 362 86 LYS CB C 32.161 0.30 1 937 362 86 LYS CG C 24.928 0.30 1 938 362 86 LYS CD C 29.695 0.30 1 939 362 86 LYS CE C 42.038 0.30 1 940 362 86 LYS N N 120.005 0.30 1 941 363 87 GLY H H 9.189 0.02 1 942 363 87 GLY HA2 H 3.899 0.02 2 943 363 87 GLY HA3 H 4.179 0.02 2 944 363 87 GLY C C 173.961 0.30 1 945 363 87 GLY CA C 45.326 0.30 1 946 363 87 GLY N N 113.984 0.30 1 947 364 88 GLN H H 8.062 0.02 1 948 364 88 GLN HA H 4.572 0.02 1 949 364 88 GLN HB2 H 2.068 0.02 2 950 364 88 GLN HB3 H 2.195 0.02 2 951 364 88 GLN HG2 H 2.324 0.02 2 952 364 88 GLN HG3 H 2.399 0.02 2 953 364 88 GLN HE21 H 6.888 0.02 2 954 364 88 GLN HE22 H 7.605 0.02 2 955 364 88 GLN C C 173.638 0.30 1 956 364 88 GLN CA C 55.084 0.30 1 957 364 88 GLN CB C 31.42 0.30 1 958 364 88 GLN CG C 33.878 0.30 1 959 364 88 GLN N N 120.489 0.30 1 960 364 88 GLN NE2 N 111.106 0.30 1 961 365 89 MET H H 8.37 0.02 1 962 365 89 MET HA H 5.421 0.02 1 963 365 89 MET HB2 H 2.085 0.02 2 964 365 89 MET HB3 H 2.085 0.02 2 965 365 89 MET HG2 H 2.536 0.02 2 966 365 89 MET HG3 H 2.91 0.02 2 967 365 89 MET HE H 0.85 0.02 1 968 365 89 MET C C 176.391 0.30 1 969 365 89 MET CA C 53.69 0.30 1 970 365 89 MET CB C 36.251 0.30 1 971 365 89 MET CG C 30.971 0.30 1 972 365 89 MET CE C 18.849 0.30 1 973 365 89 MET N N 121.67 0.30 1 974 366 90 SER H H 9.59 0.02 1 975 366 90 SER HA H 4.265 0.02 1 976 366 90 SER HB2 H 3.662 0.02 2 977 366 90 SER HB3 H 3.862 0.02 2 978 366 90 SER C C 174.435 0.30 1 979 366 90 SER CA C 58.969 0.30 1 980 366 90 SER CB C 65.669 0.30 1 981 366 90 SER N N 122.41 0.30 1 982 367 91 ALA H H 7.833 0.02 1 983 367 91 ALA HA H 4.624 0.02 1 984 367 91 ALA HB H 1.372 0.02 1 985 367 91 ALA C C 176.063 0.30 1 986 367 91 ALA CA C 51.656 0.30 1 987 367 91 ALA CB C 19.006 0.30 1 988 367 91 ALA N N 120.256 0.30 1 989 368 92 PRO HA H 4.386 0.02 1 990 368 92 PRO HB2 H 1.925 0.02 2 991 368 92 PRO HB3 H 2.312 0.02 2 992 368 92 PRO HG2 H 2.009 0.02 2 993 368 92 PRO HG3 H 2.063 0.02 2 994 368 92 PRO HD2 H 3.657 0.02 2 995 368 92 PRO HD3 H 3.857 0.02 2 996 368 92 PRO C C 177.172 0.30 1 997 368 92 PRO CA C 63.201 0.30 1 998 368 92 PRO CB C 31.925 0.30 1 999 368 92 PRO CG C 27.549 0.30 1 1000 368 92 PRO CD C 50.638 0.30 1 1001 369 93 VAL H H 9.696 0.02 1 1002 369 93 VAL HA H 4.394 0.02 1 1003 369 93 VAL HB H 1.873 0.02 1 1004 369 93 VAL HG1 H 0.706 0.02 2 1005 369 93 VAL HG2 H 1.01 0.02 2 1006 369 93 VAL C C 174.426 0.30 1 1007 369 93 VAL CA C 61.2 0.30 1 1008 369 93 VAL CB C 35.858 0.30 1 1009 369 93 VAL CG1 C 20.366 0.30 1 1010 369 93 VAL CG2 C 20.861 0.30 1 1011 369 93 VAL N N 127.036 0.30 1 1012 370 94 HIS H H 8.957 0.02 1 1013 370 94 HIS HA H 5.033 0.02 1 1014 370 94 HIS HB2 H 1.812 0.02 2 1015 370 94 HIS HB3 H 1.95 0.02 2 1016 370 94 HIS HD2 H 6.78 0.02 1 1017 370 94 HIS HE1 H 7.751 0.02 1 1018 370 94 HIS C C 173.68 0.30 1 1019 370 94 HIS CA C 53.355 0.30 1 1020 370 94 HIS CB C 33.772 0.30 1 1021 370 94 HIS CD2 C 117.445 0.30 1 1022 370 94 HIS CE1 C 136.995 0.30 1 1023 370 94 HIS N N 128.885 0.30 1 1024 371 95 SER H H 9.592 0.02 1 1025 371 95 SER HA H 5.392 0.02 1 1026 371 95 SER HB2 H 3.675 0.02 2 1027 371 95 SER HB3 H 3.854 0.02 2 1028 371 95 SER C C 174.8 0.30 1 1029 371 95 SER CA C 56.954 0.30 1 1030 371 95 SER CB C 66.377 0.30 1 1031 371 95 SER N N 126.383 0.30 1 1032 372 96 SER H H 8.479 0.02 1 1033 372 96 SER HA H 4.07 0.02 1 1034 372 96 SER HB2 H 4.14 0.02 2 1035 372 96 SER HB3 H 4.14 0.02 2 1036 372 96 SER C C 175.031 0.30 1 1037 372 96 SER CA C 61.146 0.30 1 1038 372 96 SER CB C 62.916 0.30 1 1039 372 96 SER N N 113.428 0.30 1 1040 373 97 PHE H H 8.989 0.02 1 1041 373 97 PHE HA H 4.582 0.02 1 1042 373 97 PHE HB2 H 2.877 0.02 2 1043 373 97 PHE HB3 H 3.167 0.02 2 1044 373 97 PHE HD1 H 7.083 0.02 3 1045 373 97 PHE HD2 H 7.083 0.02 3 1046 373 97 PHE HE1 H 7.3 0.02 3 1047 373 97 PHE HE2 H 7.3 0.02 3 1048 373 97 PHE HZ H 7.113 0.02 1 1049 373 97 PHE C C 175.51 0.30 1 1050 373 97 PHE CA C 58.424 0.30 1 1051 373 97 PHE CB C 40.499 0.30 1 1052 373 97 PHE CD1 C 132.452 0.30 3 1053 373 97 PHE CD2 C 132.452 0.30 3 1054 373 97 PHE CE1 C 130.22 0.30 3 1055 373 97 PHE CE2 C 130.22 0.30 3 1056 373 97 PHE CZ C 129.432 0.30 1 1057 373 97 PHE N N 119.225 0.30 1 1058 374 98 GLY H H 7.342 0.02 1 1059 374 98 GLY HA2 H 3.935 0.02 2 1060 374 98 GLY HA3 H 4.019 0.02 2 1061 374 98 GLY C C 170.055 0.30 1 1062 374 98 GLY CA C 45.279 0.30 1 1063 374 98 GLY N N 106.775 0.30 1 1064 375 99 TRP H H 9.08 0.02 1 1065 375 99 TRP HA H 5.532 0.02 1 1066 375 99 TRP HB2 H 2.707 0.02 2 1067 375 99 TRP HB3 H 3.017 0.02 2 1068 375 99 TRP HD1 H 6.741 0.02 1 1069 375 99 TRP HE1 H 10.918 0.02 1 1070 375 99 TRP HE3 H 6.245 0.02 1 1071 375 99 TRP HZ2 H 7.059 0.02 4 1072 375 99 TRP HZ3 H 6.902 0.02 4 1073 375 99 TRP HH2 H 6.734 0.02 1 1074 375 99 TRP C C 175.332 0.30 1 1075 375 99 TRP CA C 55.939 0.30 1 1076 375 99 TRP CB C 31.768 0.30 1 1077 375 99 TRP CD1 C 124.879 0.30 1 1078 375 99 TRP CE3 C 117.727 0.30 1 1079 375 99 TRP CZ2 C 114.623 0.30 1 1080 375 99 TRP CZ3 C 121.438 0.30 1 1081 375 99 TRP CH2 C 121.231 0.30 1 1082 375 99 TRP N N 122.991 0.30 1 1083 375 99 TRP NE1 N 131.672 0.30 1 1084 376 100 HIS H H 10.023 0.02 1 1085 376 100 HIS HA H 5.441 0.02 1 1086 376 100 HIS HB2 H 2.111 0.02 2 1087 376 100 HIS HB3 H 2.085 0.02 2 1088 376 100 HIS HD2 H 6.902 0.02 1 1089 376 100 HIS HE1 H 7.292 0.02 1 1090 376 100 HIS C C 177.591 0.30 1 1091 376 100 HIS CA C 54.024 0.30 1 1092 376 100 HIS CB C 36.152 0.30 1 1093 376 100 HIS CD2 C 121.438 0.30 1 1094 376 100 HIS CE1 C 137.683 0.30 1 1095 376 100 HIS N N 118.238 0.30 1 1096 377 101 LEU H H 8.55 0.02 1 1097 377 101 LEU HA H 4.528 0.02 1 1098 377 101 LEU HB2 H 1.466 0.02 2 1099 377 101 LEU HB3 H 1.605 0.02 2 1100 377 101 LEU HG H 1.625 0.02 1 1101 377 101 LEU HD1 H 0.855 0.02 2 1102 377 101 LEU HD2 H 0.811 0.02 2 1103 377 101 LEU C C 175.95 0.30 1 1104 377 101 LEU CA C 54.801 0.30 1 1105 377 101 LEU CB C 46.158 0.30 1 1106 377 101 LEU CG C 26.998 0.30 1 1107 377 101 LEU CD1 C 24.933 0.30 1 1108 377 101 LEU CD2 C 24.182 0.30 1 1109 377 101 LEU N N 121.081 0.30 1 1110 378 102 ILE H H 8.392 0.02 1 1111 378 102 ILE HA H 4.551 0.02 1 1112 378 102 ILE HB H 1.184 0.02 1 1113 378 102 ILE HG12 H 0.339 0.02 1 1114 378 102 ILE HG13 H 0.339 0.02 1 1115 378 102 ILE HG2 H 0.097 0.02 1 1116 378 102 ILE HD1 H 0.358 0.02 1 1117 378 102 ILE C C 173.985 0.30 1 1118 378 102 ILE CA C 60.404 0.30 1 1119 378 102 ILE CB C 42.131 0.30 1 1120 378 102 ILE CG1 C 27.314 0.30 1 1121 378 102 ILE CG2 C 13.935 0.30 1 1122 378 102 ILE CD1 C 17.524 0.30 1 1123 378 102 ILE N N 123.814 0.30 1 1124 379 103 GLU H H 8.916 0.02 1 1125 379 103 GLU HA H 4.991 0.02 1 1126 379 103 GLU HB2 H 1.124 0.02 2 1127 379 103 GLU HB3 H 1.204 0.02 2 1128 379 103 GLU HG2 H 1.762 0.02 2 1129 379 103 GLU HG3 H 1.762 0.02 2 1130 379 103 GLU C C 175.104 0.30 1 1131 379 103 GLU CA C 54.688 0.30 1 1132 379 103 GLU CB C 34.004 0.30 1 1133 379 103 GLU CG C 35.843 0.30 1 1134 379 103 GLU N N 126.112 0.30 1 1135 380 104 LEU H H 7.746 0.02 1 1136 380 104 LEU HA H 5.165 0.02 1 1137 380 104 LEU HB2 H 1.602 0.02 2 1138 380 104 LEU HB3 H 1.701 0.02 2 1139 380 104 LEU HG H 1.647 0.02 1 1140 380 104 LEU HD1 H 0.911 0.02 2 1141 380 104 LEU HD2 H 0.851 0.02 2 1142 380 104 LEU C C 175.047 0.30 1 1143 380 104 LEU CA C 54.497 0.30 1 1144 380 104 LEU CB C 42.465 0.30 1 1145 380 104 LEU CG C 26.592 0.30 1 1146 380 104 LEU CD1 C 24.847 0.30 1 1147 380 104 LEU CD2 C 23.101 0.30 1 1148 380 104 LEU N N 127.11 0.30 1 1149 381 105 LEU H H 8.841 0.02 1 1150 381 105 LEU HA H 5.439 0.02 1 1151 381 105 LEU HB2 H 1.591 0.02 2 1152 381 105 LEU HB3 H 1.617 0.02 2 1153 381 105 LEU HG H 0.876 0.02 1 1154 381 105 LEU HD1 H 0.888 0.02 2 1155 381 105 LEU HD2 H 0.849 0.02 2 1156 381 105 LEU C C 174.9 0.30 1 1157 381 105 LEU CA C 56.085 0.30 1 1158 381 105 LEU CB C 46.598 0.30 1 1159 381 105 LEU CG C 26.856 0.30 1 1160 381 105 LEU CD1 C 25.272 0.30 1 1161 381 105 LEU CD2 C 24.107 0.30 1 1162 381 105 LEU N N 127.301 0.30 1 1163 382 106 ASP H H 7.174 0.02 1 1164 382 106 ASP HA H 4.874 0.02 1 1165 382 106 ASP HB2 H 2.757 0.02 2 1166 382 106 ASP HB3 H 2.757 0.02 2 1167 382 106 ASP C C 174.03 0.30 1 1168 382 106 ASP CA C 53.435 0.30 1 1169 382 106 ASP CB C 44.112 0.30 1 1170 382 106 ASP N N 113.691 0.30 1 1171 383 107 THR H H 9.152 0.02 1 1172 383 107 THR HA H 5.534 0.02 1 1173 383 107 THR HB H 4.302 0.02 1 1174 383 107 THR HG2 H 1.29 0.02 1 1175 383 107 THR C C 172.596 0.30 1 1176 383 107 THR CA C 61.037 0.30 1 1177 383 107 THR CB C 72.02 0.30 1 1178 383 107 THR CG2 C 22.069 0.30 1 1179 383 107 THR N N 111.768 0.30 1 1180 384 108 ARG H H 9.21 0.02 1 1181 384 108 ARG HA H 4.281 0.02 1 1182 384 108 ARG HB2 H 1.633 0.02 2 1183 384 108 ARG HB3 H 1.633 0.02 2 1184 384 108 ARG HG2 H 1.352 0.02 2 1185 384 108 ARG HG3 H 1.419 0.02 2 1186 384 108 ARG HD2 H 2.937 0.02 2 1187 384 108 ARG HD3 H 3.07 0.02 2 1188 384 108 ARG C C 172.969 0.30 1 1189 384 108 ARG CA C 55.245 0.30 1 1190 384 108 ARG CB C 29.682 0.30 1 1191 384 108 ARG CG C 25.449 0.30 1 1192 384 108 ARG CD C 42.227 0.30 1 1193 384 108 ARG N N 118.553 0.30 1 1194 385 109 ASN H H 8.665 0.02 1 1195 385 109 ASN HA H 5.381 0.02 1 1196 385 109 ASN HB2 H 2.596 0.02 2 1197 385 109 ASN HB3 H 2.596 0.02 2 1198 385 109 ASN HD21 H 6.887 0.02 2 1199 385 109 ASN HD22 H 7.493 0.02 2 1200 385 109 ASN C C 175.103 0.30 1 1201 385 109 ASN CA C 52.498 0.30 1 1202 385 109 ASN CB C 39.948 0.30 1 1203 385 109 ASN N N 119.986 0.30 1 1204 385 109 ASN ND2 N 112.466 0.30 1 1205 386 110 VAL H H 8.759 0.02 1 1206 386 110 VAL HA H 4.179 0.02 1 1207 386 110 VAL HB H 1.955 0.02 1 1208 386 110 VAL HG1 H 0.903 0.02 2 1209 386 110 VAL HG2 H 0.903 0.02 2 1210 386 110 VAL C C 175.069 0.30 1 1211 386 110 VAL CA C 61.305 0.30 1 1212 386 110 VAL CB C 34.049 0.30 1 1213 386 110 VAL CG1 C 20.453 0.30 1 1214 386 110 VAL CG2 C 21.423 0.30 1 1215 386 110 VAL N N 121.165 0.30 1 1216 387 111 ASP H H 8.466 0.02 1 1217 387 111 ASP HA H 4.582 0.02 1 1218 387 111 ASP HB2 H 2.6 0.02 2 1219 387 111 ASP HB3 H 2.709 0.02 2 1220 387 111 ASP C C 176.831 0.30 1 1221 387 111 ASP CA C 54.114 0.30 1 1222 387 111 ASP CB C 41.372 0.30 1 1223 387 111 ASP N N 124.421 0.30 1 1224 388 112 LYS H H 8.541 0.02 1 1225 388 112 LYS HA H 4.356 0.02 1 1226 388 112 LYS HB2 H 1.655 0.02 2 1227 388 112 LYS HB3 H 1.885 0.02 2 1228 388 112 LYS HG2 H 1.371 0.02 2 1229 388 112 LYS HG3 H 1.432 0.02 2 1230 388 112 LYS HD2 H 1.601 0.02 2 1231 388 112 LYS HD3 H 1.706 0.02 2 1232 388 112 LYS HE2 H 2.966 0.02 2 1233 388 112 LYS HE3 H 3.067 0.02 2 1234 388 112 LYS C C 176.797 0.30 1 1235 388 112 LYS CA C 56.128 0.30 1 1236 388 112 LYS CB C 33.026 0.30 1 1237 388 112 LYS CG C 24.651 0.30 1 1238 388 112 LYS CD C 28.865 0.30 1 1239 388 112 LYS CE C 42.244 0.30 1 1240 388 112 LYS N N 123.298 0.30 1 1241 389 113 THR H H 8.332 0.02 1 1242 389 113 THR HA H 4.273 0.02 9 1243 389 113 THR HB H 4.186 0.02 9 1244 389 113 THR HG2 H 1.175 0.02 9 1245 389 113 THR C C 174.697 0.30 9 1246 389 113 THR CA C 62.632 0.30 9 1247 389 113 THR CB C 69.838 0.30 9 1248 389 113 THR CG2 C 21.443 0.30 9 1249 389 113 THR N N 116.262 0.30 1 1250 390 114 ASP H H 8.412 0.02 1 1251 390 114 ASP HA H 4.56 0.02 9 1252 390 114 ASP HB2 H 2.629 0.02 9 1253 390 114 ASP HB3 H 2.704 0.02 9 1254 390 114 ASP C C 176.425 0.30 9 1255 390 114 ASP CA C 54.542 0.30 9 1256 390 114 ASP CB C 41.207 0.30 9 1257 390 114 ASP N N 123.414 0.30 1 stop_ save_