data_19904 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PPIase domain of TbPar42 ; _BMRB_accession_number 19904 _BMRB_flat_file_name bmr19904.str _Entry_type original _Submission_date 2014-04-10 _Accession_date 2014-04-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rehic Edisa . . 2 Bayer Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 686 "13C chemical shifts" 473 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-13 original BMRB . stop_ _Original_release_date 2015-04-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of TbPar42 ; _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 Rehic Edisa . . 2 Hoenig Dana . . 3 Rueppel Alma . . 4 Matena Anja . . 5 Bayer Peter . . stop_ _Journal_abbreviation 'Not known' _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 . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Functional characterization of two novel parvulins in Trypanosoma brucei ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20466001 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goh Jian Y. . 2 Lai Cheng-Yu . . 3 Tan Luuan C. . 4 Yang Daiwen . . 5 He Cynthia Y. . 6 Liou Yih-Cherng . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full . _Journal_volume 584 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 2901 _Page_last 2908 _Year 2010 _Details . save_ save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Identification of an atypical peptidyl-prolyl cis/trans isomerase from trypanosomatids ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20580912 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erben Esteban D. . 2 Valguarnera Ezequiel . . 3 Nardelli Sheila . . 4 Chung Janete . . 5 Daum Sebastian . . 6 Potenza Mariana . . 7 Schenkman Sergio . . 8 Tellez-Inon Maria T. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full . _Journal_volume 1803 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1028 _Page_last 1037 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PPIase domain of TbPar42' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PPIase domain of TbPar42' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13522.351 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; PTERHFYHVLVKHKDVRRPS SLAPRNKGEKITRSRADAIN LAQAILAQHKERKTWSLDEF VQVVRDFSECGSAKRDGDLG MVESGTYTEGFDTVAFSLKS GEVSAPVETELGVHLIYRVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 264 PRO 2 265 THR 3 266 GLU 4 267 ARG 5 268 HIS 6 269 PHE 7 270 TYR 8 271 HIS 9 272 VAL 10 273 LEU 11 274 VAL 12 275 LYS 13 276 HIS 14 277 LYS 15 278 ASP 16 279 VAL 17 280 ARG 18 281 ARG 19 282 PRO 20 283 SER 21 284 SER 22 285 LEU 23 286 ALA 24 287 PRO 25 288 ARG 26 289 ASN 27 290 LYS 28 291 GLY 29 292 GLU 30 293 LYS 31 294 ILE 32 295 THR 33 296 ARG 34 297 SER 35 298 ARG 36 299 ALA 37 300 ASP 38 301 ALA 39 302 ILE 40 303 ASN 41 304 LEU 42 305 ALA 43 306 GLN 44 307 ALA 45 308 ILE 46 309 LEU 47 310 ALA 48 311 GLN 49 312 HIS 50 313 LYS 51 314 GLU 52 315 ARG 53 316 LYS 54 317 THR 55 318 TRP 56 319 SER 57 320 LEU 58 321 ASP 59 322 GLU 60 323 PHE 61 324 VAL 62 325 GLN 63 326 VAL 64 327 VAL 65 328 ARG 66 329 ASP 67 330 PHE 68 331 SER 69 332 GLU 70 333 CYS 71 334 GLY 72 335 SER 73 336 ALA 74 337 LYS 75 338 ARG 76 339 ASP 77 340 GLY 78 341 ASP 79 342 LEU 80 343 GLY 81 344 MET 82 345 VAL 83 346 GLU 84 347 SER 85 348 GLY 86 349 THR 87 350 TYR 88 351 THR 89 352 GLU 90 353 GLY 91 354 PHE 92 355 ASP 93 356 THR 94 357 VAL 95 358 ALA 96 359 PHE 97 360 SER 98 361 LEU 99 362 LYS 100 363 SER 101 364 GLY 102 365 GLU 103 366 VAL 104 367 SER 105 368 ALA 106 369 PRO 107 370 VAL 108 371 GLU 109 372 THR 110 373 GLU 111 374 LEU 112 375 GLY 113 376 VAL 114 377 HIS 115 378 LEU 116 379 ILE 117 380 TYR 118 381 ARG 119 382 VAL 120 383 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MNT "Solution Structure Of The Ppiase Domain Of Tbpar42" 100.00 120 100.00 100.00 4.46e-82 EMBL CBH12319 "hypothetical protein, conserved [Trypanosoma brucei gambiense DAL972]" 100.00 383 100.00 100.00 4.73e-79 GB AAX69643 "hypothetical protein, conserved [Trypanosoma brucei]" 100.00 383 100.00 100.00 4.58e-79 GB AAZ12312 "hypothetical protein, conserved [Trypanosoma brucei brucei TREU927]" 100.00 383 100.00 100.00 4.58e-79 REF XP_011774600 "hypothetical protein, conserved [Trypanosoma brucei gambiense DAL972]" 100.00 383 100.00 100.00 4.73e-79 REF XP_845871 "hypothetical protein [Trypanosoma brucei brucei TREU927]" 100.00 383 100.00 100.00 4.58e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Trypanosoma brucei' 5691 Eukaryota . Trypanosoma brucei 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 $entity 'recombinant technology' . Escherichia coli . pET41b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 550 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' DSS 50 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 550 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' DSS 50 uM . . 'natural abundance' D20 99.9 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 550 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM . . 'natural abundance' DSS 50 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 550 '[U-100% 15N]' 'potassium phosphate' 50 mM . . 'natural abundance' DSS 50 uM . . 'natural abundance' D20 100 % . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 550 '[U-100% 15N]' 'potassium phosphate' 50 mM . . 'natural abundance' DSS 50 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D20 10 % . . 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 550 '[U-100% 13C]' 'potassium phosphate' 50 mM . . 'natural abundance' DSS 50 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance Ultrashield' _Field_strength 700 _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_4 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNHAHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHAHB' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_6 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_6 save_ save_2D_1H-1H_COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.26 . pH temperature 273 . 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_TbPar42_Shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D HNHAHB' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_4 $sample_1 $sample_3 $sample_6 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PPIase domain of TbPar42' _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 1 264 1 PRO HA H 4.413 0.005 1 2 264 1 PRO HB2 H 2.273 0.009 2 3 264 1 PRO HB3 H 1.843 0.005 2 4 264 1 PRO HG2 H 1.934 0.005 2 5 264 1 PRO HG3 H 1.942 0.005 2 6 264 1 PRO HD2 H 3.719 0.005 2 7 264 1 PRO HD3 H 3.561 0.005 2 8 264 1 PRO C C 176.603 0.020 1 9 264 1 PRO CA C 63.082 0.020 1 10 264 1 PRO CB C 31.780 0.020 1 11 265 2 THR H H 8.140 0.001 1 12 265 2 THR HA H 4.233 0.005 1 13 265 2 THR HB H 4.051 0.005 1 14 265 2 THR HG2 H 1.136 0.005 1 15 265 2 THR C C 173.147 0.020 1 16 265 2 THR CA C 61.775 0.020 1 17 265 2 THR CB C 69.429 0.020 1 18 265 2 THR N N 114.985 0.030 1 19 266 3 GLU H H 8.108 0.001 1 20 266 3 GLU HA H 5.206 0.005 1 21 266 3 GLU HB2 H 1.660 0.005 2 22 266 3 GLU HB3 H 1.849 0.005 2 23 266 3 GLU HG2 H 2.047 0.005 2 24 266 3 GLU HG3 H 2.070 0.005 2 25 266 3 GLU C C 175.478 0.020 1 26 266 3 GLU CA C 54.900 0.020 1 27 266 3 GLU CB C 31.659 0.020 1 28 266 3 GLU CG C 35.333 0.020 1 29 266 3 GLU N N 121.736 0.030 1 30 267 4 ARG H H 8.309 0.001 1 31 267 4 ARG HA H 4.360 0.005 1 32 267 4 ARG HB2 H 1.020 0.005 2 33 267 4 ARG HB3 H 0.794 0.005 2 34 267 4 ARG HG2 H 1.512 0.005 2 35 267 4 ARG HG3 H 1.437 0.005 2 36 267 4 ARG HD2 H 3.096 0.005 2 37 267 4 ARG HD3 H 2.761 0.005 2 38 267 4 ARG C C 172.553 0.020 1 39 267 4 ARG CA C 53.816 0.020 1 40 267 4 ARG CB C 35.162 0.020 1 41 267 4 ARG CG C 27.777 0.020 1 42 267 4 ARG CD C 43.569 0.020 1 43 267 4 ARG N N 120.713 0.030 1 44 268 5 HIS H H 8.591 0.002 1 45 268 5 HIS HA H 5.197 0.005 1 46 268 5 HIS HB2 H 2.909 0.005 2 47 268 5 HIS HB3 H 3.227 0.005 2 48 268 5 HIS HD2 H 7.456 0.005 1 49 268 5 HIS HE1 H 8.727 0.005 1 50 268 5 HIS C C 173.367 0.020 1 51 268 5 HIS CA C 52.151 0.020 1 52 268 5 HIS CB C 29.920 0.020 1 53 268 5 HIS N N 121.423 0.030 1 54 269 6 PHE H H 7.523 0.001 1 55 269 6 PHE HA H 6.042 0.001 1 56 269 6 PHE HB2 H 2.507 0.005 2 57 269 6 PHE HB3 H 3.262 0.005 2 58 269 6 PHE HD1 H 6.856 0.001 3 59 269 6 PHE HD2 H 6.856 0.001 3 60 269 6 PHE HE1 H 6.711 0.001 3 61 269 6 PHE HE2 H 6.711 0.001 3 62 269 6 PHE HZ H 5.594 0.001 1 63 269 6 PHE C C 174.049 0.020 1 64 269 6 PHE CA C 55.284 0.020 1 65 269 6 PHE CB C 43.276 0.020 1 66 269 6 PHE N N 122.961 0.030 1 67 270 7 TYR H H 9.313 0.002 1 68 270 7 TYR HA H 5.692 0.005 1 69 270 7 TYR HB2 H 3.045 0.005 2 70 270 7 TYR HB3 H 2.985 0.005 2 71 270 7 TYR HD1 H 7.186 0.005 3 72 270 7 TYR HD2 H 7.186 0.005 3 73 270 7 TYR HE1 H 6.406 0.005 3 74 270 7 TYR HE2 H 6.406 0.005 3 75 270 7 TYR C C 176.235 0.020 1 76 270 7 TYR CA C 55.865 0.020 1 77 270 7 TYR CB C 44.067 0.020 1 78 270 7 TYR N N 119.822 0.030 1 79 271 8 HIS H H 9.369 0.001 1 80 271 8 HIS HA H 6.178 0.005 1 81 271 8 HIS HB2 H 3.159 0.005 2 82 271 8 HIS HB3 H 3.524 0.005 2 83 271 8 HIS HD2 H 6.875 0.001 1 84 271 8 HIS HE1 H 7.670 0.005 1 85 271 8 HIS C C 173.409 0.020 1 86 271 8 HIS CA C 54.875 0.020 1 87 271 8 HIS CB C 36.453 0.020 1 88 271 8 HIS N N 114.648 0.030 1 89 272 9 VAL H H 8.936 0.003 1 90 272 9 VAL HA H 3.561 0.005 1 91 272 9 VAL HB H 1.719 0.005 1 92 272 9 VAL HG1 H 0.556 0.005 2 93 272 9 VAL HG2 H 0.523 0.005 2 94 272 9 VAL C C 172.528 0.020 1 95 272 9 VAL CA C 61.367 0.020 1 96 272 9 VAL CB C 34.926 0.020 1 97 272 9 VAL CG1 C 20.561 0.020 2 98 272 9 VAL CG2 C 23.749 0.020 2 99 272 9 VAL N N 120.650 0.030 1 100 273 10 LEU H H 7.452 0.001 1 101 273 10 LEU HA H 4.614 0.005 1 102 273 10 LEU HB2 H 0.338 0.005 2 103 273 10 LEU HB3 H 1.532 0.001 2 104 273 10 LEU HG H 0.706 0.005 1 105 273 10 LEU HD1 H -0.293 0.005 2 106 273 10 LEU HD2 H 0.875 0.005 2 107 273 10 LEU C C 173.636 0.020 1 108 273 10 LEU CA C 52.217 0.020 1 109 273 10 LEU CB C 46.523 0.020 1 110 273 10 LEU CG C 26.391 0.020 1 111 273 10 LEU CD1 C 19.645 0.020 2 112 273 10 LEU CD2 C 27.058 0.020 2 113 273 10 LEU N N 125.870 0.030 1 114 274 11 VAL H H 9.422 0.001 1 115 274 11 VAL HA H 4.086 0.005 1 116 274 11 VAL HB H 1.939 0.005 1 117 274 11 VAL HG1 H 1.038 0.005 2 118 274 11 VAL HG2 H 0.598 0.005 2 119 274 11 VAL C C 175.605 0.020 1 120 274 11 VAL CA C 61.124 0.020 1 121 274 11 VAL CB C 32.522 0.020 1 122 274 11 VAL CG1 C 22.384 0.020 2 123 274 11 VAL CG2 C 19.151 0.020 2 124 274 11 VAL N N 128.355 0.030 1 125 275 12 LYS H H 9.071 0.002 1 126 275 12 LYS HA H 4.215 0.005 1 127 275 12 LYS HB2 H 1.979 0.005 2 128 275 12 LYS HB3 H 1.446 0.005 2 129 275 12 LYS HG2 H 1.414 0.005 2 130 275 12 LYS HG3 H 1.396 0.005 2 131 275 12 LYS HD2 H 1.500 0.005 2 132 275 12 LYS HD3 H 1.522 0.005 2 133 275 12 LYS C C 173.095 0.020 1 134 275 12 LYS CA C 56.259 0.020 1 135 275 12 LYS CB C 34.702 0.020 1 136 275 12 LYS CG C 25.151 0.020 1 137 275 12 LYS CD C 32.853 0.020 1 138 275 12 LYS N N 123.610 0.030 1 139 276 13 HIS H H 6.186 0.002 1 140 276 13 HIS HA H 4.396 0.005 1 141 276 13 HIS HB2 H 2.716 0.005 2 142 276 13 HIS HB3 H 3.136 0.005 2 143 276 13 HIS HD2 H 6.354 0.001 1 144 276 13 HIS HE1 H 7.424 0.005 1 145 276 13 HIS C C 175.101 0.020 1 146 276 13 HIS CA C 54.368 0.020 1 147 276 13 HIS CB C 33.731 0.020 1 148 276 13 HIS N N 110.414 0.030 1 149 277 14 LYS H H 9.074 0.001 1 150 277 14 LYS HA H 4.074 0.005 1 151 277 14 LYS HB2 H 1.980 0.005 2 152 277 14 LYS HB3 H 1.842 0.005 2 153 277 14 LYS HG2 H 1.362 0.005 2 154 277 14 LYS HG3 H 1.420 0.005 2 155 277 14 LYS HD2 H 1.636 0.005 2 156 277 14 LYS HD3 H 1.621 0.005 2 157 277 14 LYS HE2 H 2.963 0.005 1 158 277 14 LYS HE3 H 2.964 0.005 1 159 277 14 LYS C C 175.31 0.020 1 160 277 14 LYS CA C 58.131 0.020 1 161 277 14 LYS CB C 32.074 0.020 1 162 277 14 LYS CG C 24.326 0.020 1 163 277 14 LYS CD C 28.730 0.020 1 164 277 14 LYS CE C 41.583 0.020 1 165 277 14 LYS N N 115.373 0.030 1 166 278 15 ASP H H 8.951 0.001 1 167 278 15 ASP HA H 5.117 0.005 1 168 278 15 ASP HB2 H 2.671 0.005 2 169 278 15 ASP HB3 H 3.116 0.005 2 170 278 15 ASP C C 176.419 0.020 1 171 278 15 ASP CA C 54.644 0.020 1 172 278 15 ASP CB C 41.772 0.020 1 173 278 15 ASP N N 119.786 0.030 1 174 279 16 VAL H H 6.826 0.005 1 175 279 16 VAL HA H 4.353 0.005 1 176 279 16 VAL HB H 2.214 0.005 1 177 279 16 VAL HG1 H 0.711 0.005 2 178 279 16 VAL HG2 H 0.065 0.005 2 179 279 16 VAL C C 175.085 0.020 1 180 279 16 VAL CA C 60.510 0.020 1 181 279 16 VAL CB C 31.450 0.020 1 182 279 16 VAL CG1 C 16.951 0.020 2 183 279 16 VAL CG2 C 19.614 0.020 2 184 279 16 VAL N N 113.297 0.030 1 185 280 17 ARG H H 8.305 0.001 1 186 280 17 ARG HA H 3.990 0.005 1 187 280 17 ARG HB2 H 1.715 0.005 2 188 280 17 ARG HB3 H 1.757 0.005 2 189 280 17 ARG HG2 H 1.599 0.005 2 190 280 17 ARG HG3 H 1.620 0.005 2 191 280 17 ARG HD2 H 3.152 0.005 2 192 280 17 ARG HD3 H 3.197 0.005 2 193 280 17 ARG C C 177.14 0.020 1 194 280 17 ARG CA C 58.501 0.020 1 195 280 17 ARG CB C 29.664 0.020 1 196 280 17 ARG CG C 27.115 0.020 1 197 280 17 ARG CD C 42.707 0.020 1 198 280 17 ARG N N 119.898 0.030 1 199 281 18 ARG H H 8.304 0.001 1 200 281 18 ARG HA H 4.643 0.005 1 201 281 18 ARG HB2 H 1.835 0.005 2 202 281 18 ARG HB3 H 1.712 0.005 2 203 281 18 ARG HG2 H 1.507 0.005 2 204 281 18 ARG HG3 H 1.483 0.005 2 205 281 18 ARG HD2 H 3.138 0.005 2 206 281 18 ARG HD3 H 3.173 0.005 2 207 281 18 ARG C C 173.78 0.020 1 208 281 18 ARG CA C 53.059 0.020 1 209 281 18 ARG CB C 29.538 0.020 1 210 281 18 ARG CG C 27.076 0.020 1 211 281 18 ARG CD C 42.807 0.020 1 212 281 18 ARG N N 116.580 0.030 1 213 282 19 PRO HA H 4.177 0.005 1 214 282 19 PRO HB2 H 1.758 0.005 2 215 282 19 PRO HB3 H 2.505 0.005 2 216 282 19 PRO HG2 H 2.136 0.002 2 217 282 19 PRO HG3 H 1.936 0.005 2 218 282 19 PRO HD2 H 3.559 0.005 2 219 282 19 PRO HD3 H 3.592 0.005 2 220 282 19 PRO C C 174.025 0.020 1 221 282 19 PRO CA C 62.693 0.020 1 222 282 19 PRO CB C 27.756 0.020 1 223 283 20 SER H H 8.587 0.005 1 224 283 20 SER HA H 5.172 0.005 1 225 283 20 SER HB2 H 3.219 0.005 2 226 283 20 SER HB3 H 3.431 0.005 2 227 283 20 SER C C 173.486 0.020 1 228 283 20 SER CA C 56.630 0.020 1 229 283 20 SER CB C 65.310 0.020 1 230 283 20 SER N N 119.112 0.030 1 231 284 21 SER H H 9.000 0.001 1 232 284 21 SER HA H 4.448 0.011 1 233 284 21 SER HB2 H 3.925 0.005 2 234 284 21 SER HB3 H 3.680 0.005 2 235 284 21 SER C C 175.654 0.020 1 236 284 21 SER CA C 57.984 0.020 1 237 284 21 SER CB C 63.579 0.020 1 238 284 21 SER N N 116.758 0.030 1 239 285 22 LEU H H 8.292 0.001 1 240 285 22 LEU HA H 4.560 0.005 1 241 285 22 LEU HB2 H 1.836 0.002 2 242 285 22 LEU HB3 H 1.508 0.005 2 243 285 22 LEU HG H 1.603 0.005 1 244 285 22 LEU HD1 H 0.933 0.005 2 245 285 22 LEU HD2 H 0.800 0.005 2 246 285 22 LEU C C 175.041 0.020 1 247 285 22 LEU CA C 53.332 0.020 1 248 285 22 LEU CB C 41.996 0.020 1 249 285 22 LEU CG C 27.559 0.020 1 250 285 22 LEU CD1 C 23.280 0.020 2 251 285 22 LEU CD2 C 24.640 0.020 2 252 285 22 LEU N N 129.332 0.030 1 253 286 23 ALA H H 7.521 0.001 1 254 286 23 ALA HA H 4.174 0.005 1 255 286 23 ALA HB H 1.358 0.001 1 256 286 23 ALA C C 178.459 0.020 1 257 286 23 ALA CA C 50.357 0.020 1 258 286 23 ALA CB C 18.298 0.020 1 259 286 23 ALA N N 125.266 0.030 1 260 287 24 PRO HA H 4.406 0.005 1 261 287 24 PRO HB2 H 1.839 0.005 2 262 287 24 PRO HB3 H 2.265 0.005 2 263 287 24 PRO HG2 H 1.941 0.005 2 264 287 24 PRO HG3 H 1.936 0.002 2 265 287 24 PRO HD2 H 3.722 0.005 2 266 287 24 PRO HD3 H 3.561 0.005 2 267 287 24 PRO C C 178.401 0.020 1 268 287 24 PRO CA C 64.918 0.020 1 269 287 24 PRO CB C 31.480 0.020 1 270 288 25 ARG H H 7.997 0.001 1 271 288 25 ARG HA H 3.997 0.005 1 272 288 25 ARG HB2 H 1.894 0.005 2 273 288 25 ARG HB3 H 1.860 0.005 2 274 288 25 ARG HG2 H 1.564 0.005 2 275 288 25 ARG HG3 H 1.599 0.005 2 276 288 25 ARG HD2 H 3.110 0.005 2 277 288 25 ARG HD3 H 3.261 0.005 2 278 288 25 ARG C C 175.526 0.020 1 279 288 25 ARG CA C 57.993 0.020 1 280 288 25 ARG CB C 29.623 0.020 1 281 288 25 ARG CG C 26.966 0.020 1 282 288 25 ARG CD C 42.726 0.020 1 283 288 25 ARG N N 113.570 0.030 1 284 289 26 ASN H H 7.314 0.002 1 285 289 26 ASN HA H 4.684 0.005 1 286 289 26 ASN HB2 H 2.969 0.005 2 287 289 26 ASN HB3 H 2.400 0.005 2 288 289 26 ASN HD21 H 6.560 0.002 1 289 289 26 ASN HD22 H 7.622 0.007 1 290 289 26 ASN C C 173.661 0.020 1 291 289 26 ASN CA C 51.481 0.020 1 292 289 26 ASN CB C 36.343 0.020 1 293 289 26 ASN N N 118.698 0.030 1 294 289 26 ASN ND2 N 111.073 0.028 1 295 290 27 LYS H H 6.739 0.004 1 296 290 27 LYS HA H 3.545 0.005 1 297 290 27 LYS HB2 H 1.607 0.005 2 298 290 27 LYS HB3 H 1.638 0.005 2 299 290 27 LYS HG2 H 1.261 0.005 2 300 290 27 LYS HG3 H 1.287 0.005 2 301 290 27 LYS HD2 H 1.584 0.005 2 302 290 27 LYS HD3 H 1.568 0.005 2 303 290 27 LYS C C 177.758 0.020 1 304 290 27 LYS CA C 58.932 0.020 1 305 290 27 LYS CB C 32.223 0.020 1 306 290 27 LYS CG C 24.587 0.020 1 307 290 27 LYS CD C 29.029 0.020 1 308 290 27 LYS N N 122.069 0.030 1 309 291 28 GLY H H 9.170 0.005 1 310 291 28 GLY HA3 H 3.546 0.005 1 311 291 28 GLY C C 174.494 0.020 1 312 291 28 GLY CA C 44.167 0.020 1 313 291 28 GLY N N 115.186 0.030 1 314 292 29 GLU H H 8.247 0.005 1 315 292 29 GLU HA H 3.988 0.005 1 316 292 29 GLU HB2 H 2.144 0.005 2 317 292 29 GLU HB3 H 1.843 0.005 2 318 292 29 GLU HG2 H 2.242 0.005 2 319 292 29 GLU HG3 H 2.254 0.005 2 320 292 29 GLU C C 175.961 0.020 1 321 292 29 GLU CA C 57.456 0.020 1 322 292 29 GLU CB C 29.848 0.020 1 323 292 29 GLU CG C 36.254 0.020 1 324 292 29 GLU N N 123.612 0.030 1 325 293 30 LYS H H 8.580 0.002 1 326 293 30 LYS HA H 4.136 0.010 1 327 293 30 LYS HB2 H 1.740 0.005 2 328 293 30 LYS HB3 H 1.762 0.005 2 329 293 30 LYS HG2 H 1.321 0.005 2 330 293 30 LYS HG3 H 1.465 0.005 2 331 293 30 LYS HD2 H 1.667 0.005 2 332 293 30 LYS HD3 H 1.640 0.005 2 333 293 30 LYS HE2 H 2.902 0.005 2 334 293 30 LYS HE3 H 2.881 0.005 2 335 293 30 LYS C C 175.806 0.020 1 336 293 30 LYS CA C 57.006 0.020 1 337 293 30 LYS CB C 32.352 0.020 1 338 293 30 LYS CG C 24.557 0.020 1 339 293 30 LYS CD C 28.721 0.020 1 340 293 30 LYS N N 127.143 0.030 1 341 294 31 ILE H H 8.136 0.002 1 342 294 31 ILE HA H 4.126 0.005 1 343 294 31 ILE HB H 1.542 0.005 1 344 294 31 ILE HG12 H 1.272 0.005 2 345 294 31 ILE HG13 H 0.942 0.005 2 346 294 31 ILE HG2 H 0.570 0.005 1 347 294 31 ILE HD1 H 0.530 0.005 1 348 294 31 ILE C C 175.418 0.020 1 349 294 31 ILE CA C 58.365 0.020 1 350 294 31 ILE CB C 35.846 0.020 1 351 294 31 ILE CG1 C 25.657 0.020 1 352 294 31 ILE CG2 C 17.110 0.020 1 353 294 31 ILE CD1 C 9.620 0.020 1 354 294 31 ILE N N 125.431 0.030 1 355 295 32 THR H H 8.501 0.001 1 356 295 32 THR HA H 4.391 0.005 1 357 295 32 THR HB H 4.386 0.005 1 358 295 32 THR HG2 H 1.032 0.005 1 359 295 32 THR C C 174.692 0.020 1 360 295 32 THR CA C 60.626 0.020 1 361 295 32 THR CB C 69.692 0.020 1 362 295 32 THR CG2 C 20.879 0.020 1 363 295 32 THR N N 116.000 0.030 1 364 296 33 ARG H H 7.156 0.001 1 365 296 33 ARG HA H 4.516 0.005 1 366 296 33 ARG HB2 H 2.270 0.005 2 367 296 33 ARG HB3 H 2.011 0.005 2 368 296 33 ARG HG2 H 1.567 0.005 2 369 296 33 ARG HG3 H 1.542 0.005 2 370 296 33 ARG HD2 H 2.854 0.005 2 371 296 33 ARG HD3 H 2.886 0.005 2 372 296 33 ARG C C 173.466 0.020 1 373 296 33 ARG CA C 55.200 0.020 1 374 296 33 ARG CB C 29.990 0.020 1 375 296 33 ARG CG C 26.862 0.020 1 376 296 33 ARG CD C 42.879 0.020 1 377 296 33 ARG N N 122.696 0.030 1 378 297 34 SER H H 9.144 0.005 1 379 297 34 SER HA H 4.536 0.001 1 380 297 34 SER HB2 H 4.305 0.005 2 381 297 34 SER HB3 H 4.009 0.005 2 382 297 34 SER C C 175.104 0.020 1 383 297 34 SER CA C 57.072 0.020 1 384 297 34 SER CB C 65.763 0.020 1 385 297 34 SER N N 117.773 0.030 1 386 298 35 ARG H H 8.904 0.002 1 387 298 35 ARG HA H 3.362 0.005 1 388 298 35 ARG HB2 H 1.279 0.005 2 389 298 35 ARG HB3 H 0.897 0.005 2 390 298 35 ARG HG2 H 0.951 0.005 2 391 298 35 ARG HG3 H 0.932 0.005 2 392 298 35 ARG HD2 H 2.974 0.005 2 393 298 35 ARG HD3 H 2.895 0.005 2 394 298 35 ARG C C 177.354 0.020 1 395 298 35 ARG CA C 60.234 0.020 1 396 298 35 ARG CB C 29.363 0.020 1 397 298 35 ARG CG C 26.405 0.020 1 398 298 35 ARG CD C 43.222 0.020 1 399 298 35 ARG N N 122.568 0.030 1 400 299 36 ALA H H 8.120 0.001 1 401 299 36 ALA HA H 3.861 0.005 1 402 299 36 ALA HB H 1.254 0.001 1 403 299 36 ALA C C 179.945 0.020 1 404 299 36 ALA CA C 54.849 0.020 1 405 299 36 ALA CB C 17.598 0.020 1 406 299 36 ALA N N 120.049 0.030 1 407 300 37 ASP H H 7.877 0.001 1 408 300 37 ASP HA H 4.313 0.005 1 409 300 37 ASP HB2 H 3.108 0.005 2 410 300 37 ASP HB3 H 2.659 0.005 2 411 300 37 ASP C C 178.997 0.020 1 412 300 37 ASP CA C 56.653 0.020 1 413 300 37 ASP CB C 40.656 0.020 1 414 300 37 ASP N N 118.222 0.030 1 415 301 38 ALA H H 8.269 0.001 1 416 301 38 ALA HA H 3.928 0.005 1 417 301 38 ALA HB H 1.440 0.005 1 418 301 38 ALA C C 178.241 0.020 1 419 301 38 ALA CA C 55.163 0.020 1 420 301 38 ALA CB C 18.040 0.020 1 421 301 38 ALA N N 124.726 0.030 1 422 302 39 ILE H H 7.974 0.001 1 423 302 39 ILE HA H 3.476 0.005 1 424 302 39 ILE HB H 1.824 0.005 1 425 302 39 ILE HG12 H 0.909 0.005 2 426 302 39 ILE HG13 H 1.599 0.005 2 427 302 39 ILE HG2 H 0.795 0.005 1 428 302 39 ILE HD1 H 0.672 0.005 1 429 302 39 ILE C C 177.579 0.020 1 430 302 39 ILE CA C 65.121 0.020 1 431 302 39 ILE CB C 37.411 0.020 1 432 302 39 ILE CG1 C 29.073 0.020 1 433 302 39 ILE CG2 C 16.784 0.020 1 434 302 39 ILE CD1 C 12.317 0.020 1 435 302 39 ILE N N 119.010 0.030 1 436 303 40 ASN H H 8.122 0.001 1 437 303 40 ASN HA H 4.332 0.005 1 438 303 40 ASN HB2 H 2.803 0.005 2 439 303 40 ASN HB3 H 2.702 0.005 2 440 303 40 ASN HD21 H 7.593 0.001 1 441 303 40 ASN HD22 H 6.743 0.001 1 442 303 40 ASN C C 178.058 0.020 1 443 303 40 ASN CA C 55.865 0.020 1 444 303 40 ASN CB C 37.589 0.020 1 445 303 40 ASN N N 117.393 0.030 1 446 303 40 ASN ND2 N 111.635 0.004 1 447 304 41 LEU H H 8.220 0.001 1 448 304 41 LEU HA H 4.127 0.005 1 449 304 41 LEU HB2 H 1.807 0.005 2 450 304 41 LEU HB3 H 1.587 0.005 2 451 304 41 LEU HG H 1.373 0.005 1 452 304 41 LEU HD1 H 0.844 0.005 2 453 304 41 LEU HD2 H 0.820 0.005 2 454 304 41 LEU C C 177.597 0.020 1 455 304 41 LEU CA C 57.816 0.020 1 456 304 41 LEU CB C 41.589 0.020 1 457 304 41 LEU CG C 27.091 0.020 1 458 304 41 LEU CD1 C 23.171 0.020 2 459 304 41 LEU CD2 C 25.027 0.020 2 460 304 41 LEU N N 123.846 0.030 1 461 305 42 ALA H H 7.959 0.001 1 462 305 42 ALA HA H 3.763 0.005 1 463 305 42 ALA HB H 1.246 0.005 1 464 305 42 ALA C C 178.962 0.020 1 465 305 42 ALA CA C 55.411 0.020 1 466 305 42 ALA CB C 17.619 0.020 1 467 305 42 ALA N N 120.677 0.030 1 468 306 43 GLN H H 8.275 0.001 1 469 306 43 GLN HA H 3.963 0.005 1 470 306 43 GLN HB2 H 2.176 0.005 2 471 306 43 GLN HB3 H 2.008 0.005 2 472 306 43 GLN HG2 H 7.187 0.004 2 473 306 43 GLN HG3 H 6.682 0.002 2 474 306 43 GLN HE21 H 2.540 0.005 1 475 306 43 GLN HE22 H 2.334 0.005 1 476 306 43 GLN C C 178.639 0.020 1 477 306 43 GLN CA C 58.629 0.020 1 478 306 43 GLN CB C 27.777 0.020 1 479 306 43 GLN CG C 33.627 0.020 1 480 306 43 GLN N N 114.196 0.030 1 481 306 43 GLN NE2 N 110.045 0.002 1 482 307 44 ALA H H 8.134 0.001 1 483 307 44 ALA HA H 4.092 0.005 1 484 307 44 ALA HB H 1.439 0.005 1 485 307 44 ALA C C 180.558 0.020 1 486 307 44 ALA CA C 54.752 0.020 1 487 307 44 ALA CB C 17.241 0.020 1 488 307 44 ALA N N 124.632 0.030 1 489 308 45 ILE H H 7.970 0.001 1 490 308 45 ILE HA H 3.323 0.005 1 491 308 45 ILE HB H 1.756 0.005 1 492 308 45 ILE HG12 H 1.268 0.005 2 493 308 45 ILE HG13 H -0.366 0.005 2 494 308 45 ILE HG2 H 0.624 0.005 1 495 308 45 ILE HD1 H 0.058 0.005 1 496 308 45 ILE C C 178.69 0.020 1 497 308 45 ILE CA C 65.254 0.020 1 498 308 45 ILE CB C 37.531 0.020 1 499 308 45 ILE CG1 C 27.472 0.020 1 500 308 45 ILE CG2 C 17.517 0.020 1 501 308 45 ILE CD1 C 14.078 0.020 1 502 308 45 ILE N N 120.659 0.030 1 503 309 46 LEU H H 7.360 0.002 1 504 309 46 LEU HA H 4.223 0.005 1 505 309 46 LEU HB2 H 1.989 0.005 2 506 309 46 LEU HB3 H 1.532 0.005 2 507 309 46 LEU HG H 0.947 0.005 1 508 309 46 LEU HD1 H 1.825 0.005 2 509 309 46 LEU HD2 H 0.892 0.005 2 510 309 46 LEU C C 180.318 0.020 1 511 309 46 LEU CA C 57.585 0.020 1 512 309 46 LEU CB C 41.627 0.020 1 513 309 46 LEU CG C 25.729 0.020 1 514 309 46 LEU CD1 C 25.645 0.020 2 515 309 46 LEU CD2 C 22.444 0.020 2 516 309 46 LEU N N 117.950 0.030 1 517 310 47 ALA H H 8.135 0.005 1 518 310 47 ALA HA H 4.072 0.005 1 519 310 47 ALA HB H 1.456 0.005 1 520 310 47 ALA C C 178.951 0.020 1 521 310 47 ALA CA C 53.869 0.020 1 522 310 47 ALA CB C 17.600 0.020 1 523 310 47 ALA N N 120.942 0.030 1 524 311 48 GLN H H 7.615 0.001 1 525 311 48 GLN HA H 3.947 0.005 1 526 311 48 GLN HB2 H 1.959 0.005 2 527 311 48 GLN HB3 H 1.817 0.005 2 528 311 48 GLN HG2 H 7.337 0.015 2 529 311 48 GLN HG3 H 6.703 0.008 2 530 311 48 GLN HE21 H 2.483 0.005 1 531 311 48 GLN HE22 H 2.299 0.005 1 532 311 48 GLN C C 176.153 0.020 1 533 311 48 GLN CA C 57.455 0.020 1 534 311 48 GLN CB C 27.999 0.020 1 535 311 48 GLN CG C 33.648 0.020 1 536 311 48 GLN N N 116.773 0.030 1 537 311 48 GLN NE2 N 110.495 0.004 1 538 312 49 HIS H H 7.373 0.001 1 539 312 49 HIS HA H 4.686 0.005 1 540 312 49 HIS HB2 H 2.506 0.005 2 541 312 49 HIS HB3 H 2.789 0.005 2 542 312 49 HIS HD2 H 6.912 0.002 1 543 312 49 HIS C C 174.641 0.020 1 544 312 49 HIS CA C 53.597 0.020 1 545 312 49 HIS CB C 28.298 0.020 1 546 312 49 HIS N N 116.736 0.030 1 547 313 50 LYS H H 7.494 0.002 1 548 313 50 LYS HA H 4.048 0.005 1 549 313 50 LYS HB2 H 1.864 0.005 2 550 313 50 LYS HB3 H 1.848 0.005 2 551 313 50 LYS HG2 H 1.401 0.005 2 552 313 50 LYS HG3 H 1.420 0.005 2 553 313 50 LYS HD2 H 1.635 0.005 2 554 313 50 LYS HD3 H 1.610 0.005 2 555 313 50 LYS C C 176.491 0.020 1 556 313 50 LYS CA C 58.207 0.020 1 557 313 50 LYS CB C 31.869 0.020 1 558 313 50 LYS CG C 23.968 0.020 1 559 313 50 LYS CD C 28.999 0.020 1 560 313 50 LYS N N 119.417 0.030 1 561 314 51 GLU H H 8.916 0.004 1 562 314 51 GLU HA H 4.097 0.005 1 563 314 51 GLU HB2 H 1.966 0.005 2 564 314 51 GLU HB3 H 1.986 0.005 2 565 314 51 GLU HG2 H 2.081 0.005 2 566 314 51 GLU HG3 H 2.133 0.005 2 567 314 51 GLU C C 175.787 0.020 1 568 314 51 GLU CA C 57.273 0.020 1 569 314 51 GLU CB C 28.391 0.020 1 570 314 51 GLU CG C 36.109 0.020 1 571 314 51 GLU N N 117.754 0.030 1 572 315 52 ARG H H 7.708 0.001 1 573 315 52 ARG HA H 4.511 0.005 1 574 315 52 ARG HB2 H 1.834 0.005 2 575 315 52 ARG HB3 H 1.629 0.005 2 576 315 52 ARG HG2 H 1.600 0.005 2 577 315 52 ARG HG3 H 1.582 0.005 2 578 315 52 ARG HD2 H 2.858 0.005 2 579 315 52 ARG HD3 H 2.824 0.005 2 580 315 52 ARG C C 175.274 0.020 1 581 315 52 ARG CA C 55.657 0.020 1 582 315 52 ARG CB C 31.484 0.020 1 583 315 52 ARG CG C 26.858 0.020 1 584 315 52 ARG CD C 43.192 0.020 1 585 315 52 ARG N N 118.808 0.030 1 586 316 53 LYS H H 8.698 0.001 1 587 316 53 LYS HA H 4.502 0.005 1 588 316 53 LYS HB2 H 2.034 0.005 2 589 316 53 LYS HB3 H 1.838 0.005 2 590 316 53 LYS HG2 H 1.511 0.005 2 591 316 53 LYS HG3 H 1.495 0.005 2 592 316 53 LYS HD2 H 1.673 0.005 2 593 316 53 LYS HD3 H 1.675 0.005 2 594 316 53 LYS C C 176.342 0.020 1 595 316 53 LYS CA C 56.580 0.020 1 596 316 53 LYS CB C 32.659 0.020 1 597 316 53 LYS CG C 24.874 0.020 1 598 316 53 LYS CD C 28.425 0.020 1 599 316 53 LYS N N 121.953 0.030 1 600 317 54 THR H H 7.485 0.001 1 601 317 54 THR HA H 4.925 0.005 1 602 317 54 THR HB H 4.229 0.005 1 603 317 54 THR HG2 H 1.167 0.005 1 604 317 54 THR C C 174.069 0.020 1 605 317 54 THR CA C 59.929 0.020 1 606 317 54 THR CB C 70.010 0.020 1 607 317 54 THR CG2 C 21.441 0.020 1 608 317 54 THR N N 109.590 0.030 1 609 318 55 TRP H H 9.334 0.019 1 610 318 55 TRP HA H 4.994 0.006 1 611 318 55 TRP HB2 H 3.173 0.005 2 612 318 55 TRP HB3 H 2.803 0.005 2 613 318 55 TRP HD1 H 6.916 0.003 1 614 318 55 TRP HE1 H 10.112 0.003 1 615 318 55 TRP HE3 H 7.039 0.001 1 616 318 55 TRP HZ2 H 6.864 0.005 1 617 318 55 TRP HZ3 H 7.460 0.003 1 618 318 55 TRP HH2 H 6.816 0.010 1 619 318 55 TRP C C 176.926 0.020 1 620 318 55 TRP CA C 55.069 0.020 1 621 318 55 TRP CB C 31.112 0.020 1 622 318 55 TRP N N 125.280 0.030 1 623 318 55 TRP NE1 N 129.992 0.030 1 624 319 56 SER H H 9.350 0.002 1 625 319 56 SER HA H 4.681 0.005 1 626 319 56 SER HB2 H 4.274 0.005 2 627 319 56 SER HB3 H 3.901 0.005 2 628 319 56 SER C C 174.483 0.020 1 629 319 56 SER CA C 56.530 0.020 1 630 319 56 SER CB C 65.129 0.020 1 631 319 56 SER N N 122.007 0.030 1 632 320 57 LEU H H 8.828 0.001 1 633 320 57 LEU HA H 3.895 0.005 1 634 320 57 LEU HB2 H 1.452 0.005 2 635 320 57 LEU HB3 H 1.758 0.005 2 636 320 57 LEU HG H 1.478 0.005 1 637 320 57 LEU HD1 H 0.782 0.005 2 638 320 57 LEU HD2 H 0.292 0.005 2 639 320 57 LEU C C 178.184 0.020 1 640 320 57 LEU CA C 58.307 0.020 1 641 320 57 LEU CB C 40.951 0.020 1 642 320 57 LEU CG C 26.535 0.020 1 643 320 57 LEU CD1 C 25.182 0.020 2 644 320 57 LEU CD2 C 22.705 0.020 2 645 320 57 LEU N N 123.899 0.030 1 646 321 58 ASP H H 8.229 0.001 1 647 321 58 ASP HA H 4.183 0.005 1 648 321 58 ASP HB2 H 2.435 0.005 2 649 321 58 ASP HB3 H 2.532 0.005 2 650 321 58 ASP C C 179.055 0.020 1 651 321 58 ASP CA C 57.043 0.020 1 652 321 58 ASP CB C 40.308 0.020 1 653 321 58 ASP N N 115.249 0.030 1 654 322 59 GLU H H 7.589 0.002 1 655 322 59 GLU HA H 3.912 0.005 1 656 322 59 GLU HB2 H 1.711 0.005 2 657 322 59 GLU HB3 H 2.527 0.005 2 658 322 59 GLU HG2 H 2.279 0.005 2 659 322 59 GLU HG3 H 2.310 0.005 2 660 322 59 GLU C C 179.269 0.020 1 661 322 59 GLU CA C 58.459 0.020 1 662 322 59 GLU CB C 30.086 0.020 1 663 322 59 GLU CG C 36.844 0.020 1 664 322 59 GLU N N 118.743 0.030 1 665 323 60 PHE H H 8.055 0.002 1 666 323 60 PHE HA H 4.147 0.005 1 667 323 60 PHE HB2 H 1.988 0.004 2 668 323 60 PHE HB3 H 2.249 0.006 2 669 323 60 PHE HD1 H 7.035 0.001 3 670 323 60 PHE HD2 H 7.035 0.001 3 671 323 60 PHE HE1 H 6.817 0.005 3 672 323 60 PHE HE2 H 6.817 0.005 3 673 323 60 PHE HZ H 6.860 0.005 1 674 323 60 PHE C C 176.898 0.020 1 675 323 60 PHE CA C 62.439 0.020 1 676 323 60 PHE CB C 38.980 0.020 1 677 323 60 PHE N N 121.809 0.030 1 678 324 61 VAL H H 9.098 0.001 1 679 324 61 VAL HA H 3.465 0.005 1 680 324 61 VAL HB H 2.050 0.005 1 681 324 61 VAL HG1 H 1.234 0.005 2 682 324 61 VAL HG2 H 0.879 0.005 2 683 324 61 VAL C C 177.569 0.020 1 684 324 61 VAL CA C 66.454 0.020 1 685 324 61 VAL CB C 31.345 0.020 1 686 324 61 VAL CG1 C 22.754 0.020 2 687 324 61 VAL CG2 C 21.096 0.020 2 688 324 61 VAL N N 118.759 0.030 1 689 325 62 GLN H H 7.462 0.001 1 690 325 62 GLN HA H 3.762 0.005 1 691 325 62 GLN HB2 H 2.074 0.005 2 692 325 62 GLN HB3 H 2.105 0.005 2 693 325 62 GLN HG2 H 7.732 0.001 2 694 325 62 GLN HG3 H 6.718 0.004 2 695 325 62 GLN HE21 H 2.360 0.005 1 696 325 62 GLN HE22 H 2.334 0.005 1 697 325 62 GLN C C 174.813 0.020 1 698 325 62 GLN CA C 59.025 0.020 1 699 325 62 GLN CB C 27.967 0.020 1 700 325 62 GLN CG C 33.224 0.020 1 701 325 62 GLN N N 117.732 0.030 1 702 325 62 GLN NE2 N 115.518 0.002 1 703 326 63 VAL H H 6.895 0.001 1 704 326 63 VAL HA H 4.147 0.005 1 705 326 63 VAL HB H 2.078 0.005 1 706 326 63 VAL HG1 H 1.005 0.005 2 707 326 63 VAL HG2 H 0.932 0.005 2 708 326 63 VAL C C 178.607 0.020 1 709 326 63 VAL CA C 64.982 0.020 1 710 326 63 VAL CB C 30.895 0.020 1 711 326 63 VAL CG1 C 23.065 0.020 2 712 326 63 VAL CG2 C 21.675 0.020 2 713 326 63 VAL N N 113.433 0.030 1 714 327 64 VAL H H 7.908 0.001 1 715 327 64 VAL HA H 3.307 0.005 1 716 327 64 VAL HB H 2.322 0.005 1 717 327 64 VAL HG1 H 0.876 0.001 2 718 327 64 VAL HG2 H 0.904 0.005 2 719 327 64 VAL C C 179.341 0.020 1 720 327 64 VAL CA C 66.872 0.020 1 721 327 64 VAL CB C 31.240 0.020 1 722 327 64 VAL CG1 C 19.913 0.020 2 723 327 64 VAL CG2 C 22.787 0.020 2 724 327 64 VAL N N 122.958 0.030 1 725 328 65 ARG H H 8.459 0.002 1 726 328 65 ARG HA H 3.754 0.005 1 727 328 65 ARG HB2 H 1.817 0.005 2 728 328 65 ARG HB3 H 1.835 0.005 2 729 328 65 ARG HG2 H 1.680 0.005 2 730 328 65 ARG HG3 H 1.659 0.005 2 731 328 65 ARG HD2 H 3.116 0.005 2 732 328 65 ARG HD3 H 3.284 0.005 2 733 328 65 ARG C C 177.532 0.020 1 734 328 65 ARG CA C 59.710 0.020 1 735 328 65 ARG CB C 29.819 0.020 1 736 328 65 ARG CG C 27.448 0.020 1 737 328 65 ARG CD C 42.783 0.020 1 738 328 65 ARG N N 118.898 0.030 1 739 329 66 ASP H H 7.446 0.001 1 740 329 66 ASP HA H 4.326 0.005 1 741 329 66 ASP HB2 H 2.237 0.005 2 742 329 66 ASP HB3 H 1.546 0.005 2 743 329 66 ASP C C 177.171 0.020 1 744 329 66 ASP CA C 55.771 0.020 1 745 329 66 ASP CB C 41.983 0.020 1 746 329 66 ASP N N 115.125 0.030 1 747 330 67 PHE H H 8.044 0.002 1 748 330 67 PHE HA H 4.691 0.004 1 749 330 67 PHE HB2 H 2.634 0.005 2 750 330 67 PHE HB3 H 2.750 0.005 2 751 330 67 PHE HD1 H 7.289 0.002 3 752 330 67 PHE HD2 H 7.289 0.002 3 753 330 67 PHE HE1 H 7.316 0.007 3 754 330 67 PHE HE2 H 7.316 0.007 3 755 330 67 PHE HZ H 7.171 0.001 1 756 330 67 PHE C C 176.564 0.020 1 757 330 67 PHE CA C 58.940 0.020 1 758 330 67 PHE CB C 42.781 0.020 1 759 330 67 PHE N N 111.221 0.030 1 760 331 68 SER H H 8.462 0.001 1 761 331 68 SER HA H 4.313 0.005 1 762 331 68 SER HB2 H 4.011 0.005 2 763 331 68 SER HB3 H 3.997 0.005 2 764 331 68 SER C C 177.009 0.020 1 765 331 68 SER CA C 58.905 0.020 1 766 331 68 SER CB C 65.317 0.020 1 767 331 68 SER N N 110.726 0.030 1 768 332 69 GLU H H 9.298 0.002 1 769 332 69 GLU HA H 4.650 0.001 1 770 332 69 GLU HB2 H 1.835 0.005 2 771 332 69 GLU HB3 H 2.110 0.005 2 772 332 69 GLU HG2 H 2.474 0.005 2 773 332 69 GLU HG3 H 2.452 0.005 2 774 332 69 GLU C C 174.651 0.020 1 775 332 69 GLU CA C 55.493 0.020 1 776 332 69 GLU CB C 29.575 0.020 1 777 332 69 GLU CG C 36.086 0.020 1 778 332 69 GLU N N 126.213 0.030 1 779 333 70 CYS H H 7.610 0.002 1 780 333 70 CYS HA H 4.310 0.005 1 781 333 70 CYS HB2 H 2.405 0.005 2 782 333 70 CYS HB3 H 3.016 0.005 2 783 333 70 CYS C C 176.082 0.020 1 784 333 70 CYS CA C 58.718 0.020 1 785 333 70 CYS CB C 30.055 0.020 1 786 333 70 CYS N N 124.210 0.030 1 787 334 71 GLY H H 8.712 0.001 1 788 334 71 GLY HA3 H 3.963 0.005 1 789 334 71 GLY C C 176.897 0.020 1 790 334 71 GLY CA C 47.313 0.020 1 791 334 71 GLY N N 118.767 0.030 1 792 335 72 SER H H 10.436 0.001 1 793 335 72 SER HA H 4.146 0.006 1 794 335 72 SER HB2 H 3.739 0.005 2 795 335 72 SER HB3 H 3.693 0.005 2 796 335 72 SER C C 178.187 0.020 1 797 335 72 SER CA C 61.353 0.020 1 798 335 72 SER CB C 62.668 0.020 1 799 335 72 SER N N 123.624 0.030 1 800 336 73 ALA H H 8.480 0.004 1 801 336 73 ALA HA H 3.991 0.005 1 802 336 73 ALA HB H 1.521 0.001 1 803 336 73 ALA C C 179.335 0.020 1 804 336 73 ALA CA C 55.115 0.020 1 805 336 73 ALA CB C 18.363 0.020 1 806 336 73 ALA N N 128.994 0.030 1 807 337 74 LYS H H 8.043 0.002 1 808 337 74 LYS HA H 4.146 0.005 1 809 337 74 LYS HB2 H 1.982 0.005 2 810 337 74 LYS HB3 H 1.861 0.005 2 811 337 74 LYS HG2 H 1.483 0.005 2 812 337 74 LYS HG3 H 1.521 0.005 2 813 337 74 LYS HD2 H 1.555 0.005 2 814 337 74 LYS HD3 H 1.571 0.005 2 815 337 74 LYS C C 176.392 0.020 1 816 337 74 LYS CA C 58.981 0.020 1 817 337 74 LYS CB C 32.424 0.020 1 818 337 74 LYS CG C 24.658 0.020 1 819 337 74 LYS CD C 28.537 0.020 1 820 337 74 LYS N N 119.815 0.030 1 821 338 75 ARG H H 7.536 0.001 1 822 338 75 ARG HA H 4.742 0.005 1 823 338 75 ARG HB2 H 1.834 0.005 2 824 338 75 ARG HB3 H 2.170 0.005 2 825 338 75 ARG HG2 H 1.636 0.005 2 826 338 75 ARG HG3 H 1.607 0.005 2 827 338 75 ARG HD2 H 3.243 0.005 2 828 338 75 ARG HD3 H 3.220 0.005 2 829 338 75 ARG C C 175.719 0.020 1 830 338 75 ARG CA C 54.048 0.020 1 831 338 75 ARG CB C 28.796 0.020 1 832 338 75 ARG CG C 26.731 0.020 1 833 338 75 ARG CD C 43.147 0.020 1 834 338 75 ARG N N 118.332 0.030 1 835 339 76 ASP H H 7.601 0.005 1 836 339 76 ASP HA H 4.310 0.005 1 837 339 76 ASP HB2 H 3.513 0.005 2 838 339 76 ASP HB3 H 3.020 0.001 2 839 339 76 ASP C C 171.98 0.020 1 840 339 76 ASP CA C 56.876 0.020 1 841 339 76 ASP CB C 39.268 0.020 1 842 339 76 ASP N N 115.890 0.030 1 843 340 77 GLY H H 8.218 0.005 1 844 340 77 GLY HA3 H 3.418 0.005 1 845 340 77 GLY C C 173.185 0.020 1 846 340 77 GLY CA C 45.440 0.020 1 847 340 77 GLY N N 100.656 0.030 1 848 341 78 ASP H H 6.679 0.005 1 849 341 78 ASP HA H 3.085 0.005 1 850 341 78 ASP HB2 H 2.317 0.005 2 851 341 78 ASP HB3 H 2.647 0.005 2 852 341 78 ASP C C 176.146 0.020 1 853 341 78 ASP CA C 54.461 0.020 1 854 341 78 ASP CB C 41.330 0.020 1 855 341 78 ASP N N 118.744 0.030 1 856 342 79 LEU H H 8.837 0.002 1 857 342 79 LEU HA H 4.333 0.005 1 858 342 79 LEU HB2 H 1.759 0.005 2 859 342 79 LEU HB3 H 1.375 0.005 2 860 342 79 LEU HG H 1.509 0.005 1 861 342 79 LEU HD1 H 0.394 0.003 2 862 342 79 LEU HD2 H 0.219 0.004 2 863 342 79 LEU C C 177.761 0.020 1 864 342 79 LEU CA C 54.093 0.020 1 865 342 79 LEU CB C 41.896 0.020 1 866 342 79 LEU CG C 25.970 0.020 1 867 342 79 LEU CD1 C 20.549 0.020 2 868 342 79 LEU CD2 C 23.712 0.020 2 869 342 79 LEU N N 127.557 0.030 1 870 343 80 GLY H H 8.744 0.001 1 871 343 80 GLY HA3 H 3.771 0.003 1 872 343 80 GLY C C 171.956 0.020 1 873 343 80 GLY CA C 44.467 0.020 1 874 343 80 GLY N N 109.745 0.030 1 875 344 81 MET H H 7.894 0.003 1 876 344 81 MET HA H 4.560 0.005 1 877 344 81 MET HB2 H 1.864 0.005 2 878 344 81 MET HB3 H 1.562 0.005 2 879 344 81 MET HG2 H 2.259 0.005 2 880 344 81 MET HG3 H 2.416 0.005 2 881 344 81 MET C C 176.379 0.020 1 882 344 81 MET CA C 53.095 0.020 1 883 344 81 MET CB C 29.720 0.020 1 884 344 81 MET CG C 31.551 0.020 1 885 344 81 MET N N 118.177 0.030 1 886 345 82 VAL H H 9.085 0.001 1 887 345 82 VAL HA H 4.257 0.005 1 888 345 82 VAL HB H 2.323 0.005 1 889 345 82 VAL HG1 H 1.112 0.005 2 890 345 82 VAL HG2 H 1.117 0.005 2 891 345 82 VAL C C 174.97 0.020 1 892 345 82 VAL CA C 61.786 0.020 1 893 345 82 VAL CB C 33.979 0.020 1 894 345 82 VAL CG1 C 22.277 0.020 2 895 345 82 VAL CG2 C 22.323 0.020 2 896 345 82 VAL N N 129.209 0.030 1 897 346 83 GLU H H 8.608 0.001 1 898 346 83 GLU HA H 4.949 0.005 1 899 346 83 GLU HB2 H 1.954 0.005 2 900 346 83 GLU HB3 H 1.860 0.005 2 901 346 83 GLU HG2 H 2.288 0.005 2 902 346 83 GLU HG3 H 2.291 0.005 2 903 346 83 GLU C C 177.778 0.020 1 904 346 83 GLU CA C 54.236 0.020 1 905 346 83 GLU CB C 31.344 0.020 1 906 346 83 GLU CG C 36.217 0.020 1 907 346 83 GLU N N 125.940 0.030 1 908 347 84 SER H H 8.737 0.002 1 909 347 84 SER HA H 4.009 0.005 1 910 347 84 SER HB2 H 3.332 0.005 2 911 347 84 SER HB3 H 3.023 0.002 2 912 347 84 SER C C 174.791 0.020 1 913 347 84 SER CA C 59.451 0.020 1 914 347 84 SER CB C 62.340 0.020 1 915 347 84 SER N N 121.587 0.030 1 916 348 85 GLY H H 10.247 0.004 1 917 348 85 GLY HA3 H 3.750 0.001 1 918 348 85 GLY C C 174.951 0.020 1 919 348 85 GLY CA C 45.190 0.020 1 920 348 85 GLY N N 114.678 0.030 1 921 349 86 THR H H 8.398 0.006 1 922 349 86 THR HA H 4.026 0.005 1 923 349 86 THR HB H 3.995 0.005 1 924 349 86 THR HG2 H 0.751 0.005 1 925 349 86 THR C C 174.865 0.020 1 926 349 86 THR CA C 64.666 0.020 1 927 349 86 THR CB C 69.421 0.020 1 928 349 86 THR CG2 C 20.510 0.020 1 929 349 86 THR N N 117.468 0.030 1 930 350 87 TYR H H 8.869 0.002 1 931 350 87 TYR HA H 4.355 0.005 1 932 350 87 TYR HB2 H 2.467 0.005 2 933 350 87 TYR HB3 H 2.305 0.005 2 934 350 87 TYR HD1 H 6.548 0.002 3 935 350 87 TYR HD2 H 6.548 0.002 3 936 350 87 TYR HE1 H 6.346 0.001 3 937 350 87 TYR HE2 H 6.346 0.001 3 938 350 87 TYR C C 174.485 0.020 1 939 350 87 TYR CA C 57.361 0.020 1 940 350 87 TYR CB C 38.651 0.020 1 941 350 87 TYR N N 123.120 0.030 1 942 351 88 THR H H 7.339 0.002 1 943 351 88 THR HA H 4.304 0.005 1 944 351 88 THR HB H 4.520 0.005 1 945 351 88 THR HG2 H 1.329 0.005 1 946 351 88 THR C C 174.584 0.020 1 947 351 88 THR CA C 61.468 0.020 1 948 351 88 THR CB C 70.553 0.020 1 949 351 88 THR CG2 C 22.111 0.020 1 950 351 88 THR N N 109.212 0.030 1 951 352 89 GLU H H 8.819 0.005 1 952 352 89 GLU HA H 4.058 0.005 1 953 352 89 GLU HB2 H 1.998 0.005 2 954 352 89 GLU HB3 H 2.093 0.005 2 955 352 89 GLU HG2 H 2.312 0.005 2 956 352 89 GLU HG3 H 2.277 0.005 2 957 352 89 GLU C C 178.294 0.020 1 958 352 89 GLU CA C 59.853 0.020 1 959 352 89 GLU CB C 29.322 0.020 1 960 352 89 GLU CG C 36.080 0.020 1 961 352 89 GLU N N 122.460 0.030 1 962 353 90 GLY H H 8.734 0.006 1 963 353 90 GLY HA3 H 3.913 0.005 1 964 353 90 GLY C C 175.285 0.020 1 965 353 90 GLY CA C 46.411 0.020 1 966 353 90 GLY N N 107.861 0.030 1 967 354 91 PHE H H 7.392 0.003 1 968 354 91 PHE HA H 3.691 0.005 1 969 354 91 PHE HB2 H 2.441 0.005 2 970 354 91 PHE HB3 H 3.338 0.005 2 971 354 91 PHE HD1 H 6.491 0.001 3 972 354 91 PHE HD2 H 6.491 0.001 3 973 354 91 PHE HE1 H 6.271 0.001 3 974 354 91 PHE HE2 H 6.271 0.001 3 975 354 91 PHE HZ H 6.028 0.004 1 976 354 91 PHE C C 176.206 0.020 1 977 354 91 PHE CA C 60.625 0.020 1 978 354 91 PHE CB C 39.869 0.020 1 979 354 91 PHE N N 120.792 0.030 1 980 355 92 ASP H H 8.339 0.002 1 981 355 92 ASP HA H 4.473 0.005 1 982 355 92 ASP HB2 H 2.765 0.005 2 983 355 92 ASP HB3 H 2.714 0.005 2 984 355 92 ASP C C 178.558 0.020 1 985 355 92 ASP CA C 57.792 0.020 1 986 355 92 ASP CB C 40.222 0.020 1 987 355 92 ASP N N 119.990 0.030 1 988 356 93 THR H H 8.609 0.001 1 989 356 93 THR HA H 3.807 0.005 1 990 356 93 THR HB H 4.104 0.005 1 991 356 93 THR HG2 H 1.188 0.005 1 992 356 93 THR C C 175.928 0.020 1 993 356 93 THR CA C 66.000 0.020 1 994 356 93 THR CB C 68.763 0.020 1 995 356 93 THR CG2 C 21.217 0.020 1 996 356 93 THR N N 114.592 0.030 1 997 357 94 VAL H H 6.772 0.001 1 998 357 94 VAL HA H 3.688 0.005 1 999 357 94 VAL HB H 1.628 0.005 1 1000 357 94 VAL HG1 H 0.690 0.005 2 1001 357 94 VAL HG2 H 0.908 0.005 2 1002 357 94 VAL C C 178.587 0.020 1 1003 357 94 VAL CA C 64.692 0.020 1 1004 357 94 VAL CB C 32.207 0.020 1 1005 357 94 VAL CG1 C 21.425 0.020 2 1006 357 94 VAL CG2 C 22.134 0.020 2 1007 357 94 VAL N N 118.669 0.030 1 1008 358 95 ALA H H 8.890 0.003 1 1009 358 95 ALA HA H 3.128 0.005 1 1010 358 95 ALA HB H 0.117 0.005 1 1011 358 95 ALA C C 179.704 0.020 1 1012 358 95 ALA CA C 55.202 0.020 1 1013 358 95 ALA CB C 17.905 0.020 1 1014 358 95 ALA N N 123.356 0.030 1 1015 359 96 PHE H H 8.431 0.004 1 1016 359 96 PHE HA H 4.170 0.005 1 1017 359 96 PHE HB2 H 3.342 0.005 2 1018 359 96 PHE HB3 H 3.073 0.005 2 1019 359 96 PHE HD1 H 7.458 0.005 3 1020 359 96 PHE HD2 H 7.458 0.005 3 1021 359 96 PHE HE1 H 7.324 0.001 3 1022 359 96 PHE HE2 H 7.324 0.001 3 1023 359 96 PHE HZ H 7.406 0.005 1 1024 359 96 PHE C C 174.348 0.020 1 1025 359 96 PHE CA C 61.633 0.020 1 1026 359 96 PHE CB C 36.448 0.020 1 1027 359 96 PHE N N 111.667 0.030 1 1028 360 97 SER H H 7.348 0.001 1 1029 360 97 SER HA H 4.635 0.005 1 1030 360 97 SER HB2 H 3.947 0.005 2 1031 360 97 SER HB3 H 3.911 0.005 2 1032 360 97 SER C C 174.47 0.020 1 1033 360 97 SER CA C 58.521 0.020 1 1034 360 97 SER CB C 64.820 0.020 1 1035 360 97 SER N N 113.144 0.030 1 1036 361 98 LEU H H 6.790 0.001 1 1037 361 98 LEU HA H 4.131 0.005 1 1038 361 98 LEU HB2 H 1.556 0.005 2 1039 361 98 LEU HB3 H 1.574 0.005 2 1040 361 98 LEU HG H 1.438 0.005 1 1041 361 98 LEU HD1 H 0.594 0.005 2 1042 361 98 LEU HD2 H 0.424 0.005 2 1043 361 98 LEU C C 178.204 0.020 1 1044 361 98 LEU CA C 55.059 0.020 1 1045 361 98 LEU CB C 42.757 0.020 1 1046 361 98 LEU CG C 27.225 0.020 1 1047 361 98 LEU CD1 C 25.614 0.020 2 1048 361 98 LEU CD2 C 21.525 0.020 2 1049 361 98 LEU N N 121.390 0.030 1 1050 362 99 LYS H H 9.086 0.005 1 1051 362 99 LYS HA H 4.245 0.005 1 1052 362 99 LYS HB2 H 1.475 0.005 2 1053 362 99 LYS HB3 H 1.821 0.005 2 1054 362 99 LYS HG2 H 1.402 0.005 2 1055 362 99 LYS HG3 H 1.439 0.005 2 1056 362 99 LYS HD2 H 1.620 0.005 2 1057 362 99 LYS HD3 H 1.647 0.005 2 1058 362 99 LYS C C 175.967 0.020 1 1059 362 99 LYS CA C 55.439 0.020 1 1060 362 99 LYS CB C 32.792 0.020 1 1061 362 99 LYS CG C 24.968 0.020 1 1062 362 99 LYS CD C 28.306 0.020 1 1063 362 99 LYS N N 124.409 0.030 1 1064 363 100 SER H H 8.469 0.002 1 1065 363 100 SER HA H 3.294 0.005 1 1066 363 100 SER HB2 H 3.541 0.005 2 1067 363 100 SER HB3 H 3.589 0.005 2 1068 363 100 SER C C 175.172 0.020 1 1069 363 100 SER CA C 60.816 0.020 1 1070 363 100 SER CB C 62.342 0.020 1 1071 363 100 SER N N 115.642 0.030 1 1072 364 101 GLY H H 8.486 0.002 1 1073 364 101 GLY HA3 H 3.581 0.005 1 1074 364 101 GLY C C 171.915 0.020 1 1075 364 101 GLY CA C 45.415 0.020 1 1076 364 101 GLY N N 114.871 0.030 1 1077 365 102 GLU H H 7.594 0.002 1 1078 365 102 GLU HA H 4.742 0.005 1 1079 365 102 GLU HB2 H 1.875 0.005 2 1080 365 102 GLU HB3 H 1.901 0.005 2 1081 365 102 GLU HG2 H 2.109 0.005 2 1082 365 102 GLU HG3 H 2.047 0.005 2 1083 365 102 GLU C C 174.125 0.020 1 1084 365 102 GLU CA C 55.276 0.020 1 1085 365 102 GLU CB C 32.307 0.020 1 1086 365 102 GLU CG C 37.293 0.020 1 1087 365 102 GLU N N 119.387 0.030 1 1088 366 103 VAL H H 7.884 0.001 1 1089 366 103 VAL HA H 4.836 0.001 1 1090 366 103 VAL HB H 1.084 0.005 1 1091 366 103 VAL HG1 H -0.191 0.005 2 1092 366 103 VAL HG2 H 0.404 0.005 2 1093 366 103 VAL C C 176.061 0.020 1 1094 366 103 VAL CA C 58.953 0.020 1 1095 366 103 VAL CB C 33.653 0.020 1 1096 366 103 VAL CG1 C 22.443 0.020 2 1097 366 103 VAL CG2 C 21.303 0.020 2 1098 366 103 VAL N N 119.700 0.030 1 1099 367 104 SER H H 9.056 0.001 1 1100 367 104 SER HA H 4.045 0.005 1 1101 367 104 SER HB2 H 3.434 0.005 2 1102 367 104 SER HB3 H 3.459 0.005 2 1103 367 104 SER C C 172.87 0.020 1 1104 367 104 SER CA C 58.515 0.020 1 1105 367 104 SER CB C 66.400 0.020 1 1106 367 104 SER N N 123.705 0.030 1 1107 368 105 ALA H H 7.269 0.001 1 1108 368 105 ALA HA H 4.395 0.005 1 1109 368 105 ALA HB H 1.274 0.005 1 1110 368 105 ALA C C 175.043 0.020 1 1111 368 105 ALA CA C 51.112 0.020 1 1112 368 105 ALA CB C 16.566 0.020 1 1113 368 105 ALA N N 117.355 0.030 1 1114 369 106 PRO HA H 4.684 0.005 1 1115 369 106 PRO HB2 H 1.854 0.005 2 1116 369 106 PRO HB3 H 2.285 0.002 2 1117 369 106 PRO HG2 H 1.931 0.005 2 1118 369 106 PRO HG3 H 1.942 0.005 2 1119 369 106 PRO HD2 H 3.485 0.001 1 1120 369 106 PRO HD3 H 3.485 0.005 1 1121 369 106 PRO C C 176.977 0.020 1 1122 369 106 PRO CA C 63.191 0.020 1 1123 369 106 PRO CB C 30.197 0.020 1 1124 370 107 VAL H H 8.969 0.002 1 1125 370 107 VAL HA H 4.410 0.005 1 1126 370 107 VAL HB H 1.839 0.005 1 1127 370 107 VAL HG1 H 0.699 0.005 2 1128 370 107 VAL HG2 H 0.840 0.005 2 1129 370 107 VAL C C 174.092 0.020 1 1130 370 107 VAL CA C 60.030 0.020 1 1131 370 107 VAL CB C 34.707 0.020 1 1132 370 107 VAL CG1 C 21.422 0.020 2 1133 370 107 VAL CG2 C 20.134 0.020 2 1134 370 107 VAL N N 124.996 0.030 1 1135 371 108 GLU H H 8.971 0.002 1 1136 371 108 GLU HA H 5.188 0.005 1 1137 371 108 GLU HB2 H 2.040 0.005 2 1138 371 108 GLU HB3 H 1.844 0.005 2 1139 371 108 GLU HG2 H 2.175 0.005 2 1140 371 108 GLU HG3 H 2.205 0.005 2 1141 371 108 GLU C C 176.236 0.020 1 1142 371 108 GLU CA C 56.033 0.020 1 1143 371 108 GLU CB C 31.648 0.020 1 1144 371 108 GLU CG C 37.239 0.020 1 1145 371 108 GLU N N 128.257 0.030 1 1146 372 109 THR H H 9.378 0.002 1 1147 372 109 THR HA H 4.828 0.001 1 1148 372 109 THR HB H 4.639 0.005 1 1149 372 109 THR HG2 H 1.240 0.005 1 1150 372 109 THR C C 175.908 0.020 1 1151 372 109 THR CA C 61.175 0.020 1 1152 372 109 THR CB C 72.651 0.020 1 1153 372 109 THR CG2 C 22.500 0.020 1 1154 372 109 THR N N 115.774 0.030 1 1155 373 110 GLU H H 9.445 0.010 1 1156 373 110 GLU HA H 4.354 0.005 1 1157 373 110 GLU HB2 H 2.140 0.005 2 1158 373 110 GLU HB3 H 2.167 0.005 2 1159 373 110 GLU HG2 H 2.299 0.005 2 1160 373 110 GLU HG3 H 2.326 0.005 2 1161 373 110 GLU C C 177.069 0.020 1 1162 373 110 GLU CA C 58.130 0.020 1 1163 373 110 GLU CB C 28.500 0.020 1 1164 373 110 GLU CG C 35.783 0.020 1 1165 373 110 GLU N N 118.681 0.030 1 1166 374 111 LEU H H 8.849 0.007 1 1167 374 111 LEU HA H 4.235 0.005 1 1168 374 111 LEU HB2 H 1.810 0.005 2 1169 374 111 LEU HB3 H 1.471 0.005 2 1170 374 111 LEU HG H 1.782 0.005 1 1171 374 111 LEU HD1 H 1.093 0.005 2 1172 374 111 LEU HD2 H 0.874 0.005 2 1173 374 111 LEU C C 176.1 0.020 1 1174 374 111 LEU CA C 55.074 0.020 1 1175 374 111 LEU CB C 41.376 0.020 1 1176 374 111 LEU CG C 22.471 0.020 1 1177 374 111 LEU CD1 C 25.028 0.020 2 1178 374 111 LEU CD2 C 26.725 0.020 2 1179 374 111 LEU N N 118.396 0.030 1 1180 375 112 GLY H H 7.437 0.002 1 1181 375 112 GLY HA3 H 4.141 0.005 1 1182 375 112 GLY C C 169.091 0.020 1 1183 375 112 GLY CA C 43.820 0.020 1 1184 375 112 GLY N N 103.523 0.030 1 1185 376 113 VAL H H 8.870 0.001 1 1186 376 113 VAL HA H 4.636 0.005 1 1187 376 113 VAL HB H 1.925 0.005 1 1188 376 113 VAL HG1 H 0.680 0.005 2 1189 376 113 VAL HG2 H 0.806 0.005 2 1190 376 113 VAL C C 173.966 0.020 1 1191 376 113 VAL CA C 61.125 0.020 1 1192 376 113 VAL CB C 32.510 0.020 1 1193 376 113 VAL CG1 C 21.926 0.020 2 1194 376 113 VAL CG2 C 22.889 0.020 2 1195 376 113 VAL N N 121.766 0.030 1 1196 377 114 HIS H H 9.850 0.004 1 1197 377 114 HIS HA H 5.669 0.004 1 1198 377 114 HIS HB2 H 2.857 0.004 2 1199 377 114 HIS HB3 H 2.989 0.004 2 1200 377 114 HIS HD2 H 7.251 0.001 1 1201 377 114 HIS HE1 H 7.427 0.005 1 1202 377 114 HIS C C 176.974 0.020 1 1203 377 114 HIS CA C 53.960 0.020 1 1204 377 114 HIS CB C 30.978 0.020 1 1205 377 114 HIS N N 125.383 0.030 1 1206 378 115 LEU H H 8.459 0.002 1 1207 378 115 LEU HA H 4.330 0.001 1 1208 378 115 LEU HB2 H 1.059 0.005 2 1209 378 115 LEU HB3 H 1.650 0.005 2 1210 378 115 LEU HG H 1.365 0.005 1 1211 378 115 LEU HD1 H 0.742 0.005 2 1212 378 115 LEU HD2 H 0.696 0.005 2 1213 378 115 LEU C C 175.229 0.020 1 1214 378 115 LEU CA C 54.545 0.020 1 1215 378 115 LEU CB C 43.651 0.020 1 1216 378 115 LEU CG C 26.248 0.020 1 1217 378 115 LEU CD1 C 23.079 0.020 2 1218 378 115 LEU CD2 C 24.937 0.020 2 1219 378 115 LEU N N 117.609 0.030 1 1220 379 116 ILE H H 8.597 0.002 1 1221 379 116 ILE HA H 4.391 0.005 1 1222 379 116 ILE HB H 0.952 0.005 1 1223 379 116 ILE HG12 H 1.180 0.005 2 1224 379 116 ILE HG13 H 0.330 0.005 2 1225 379 116 ILE HG2 H 0.150 0.005 1 1226 379 116 ILE HD1 H -0.350 0.005 1 1227 379 116 ILE C C 171.978 0.020 1 1228 379 116 ILE CA C 60.408 0.020 1 1229 379 116 ILE CB C 40.360 0.020 1 1230 379 116 ILE CG1 C 18.014 0.020 1 1231 379 116 ILE CG2 C 14.259 0.020 1 1232 379 116 ILE CD1 C 27.504 0.020 1 1233 379 116 ILE N N 124.233 0.030 1 1234 380 117 TYR H H 8.646 0.001 1 1235 380 117 TYR HA H 5.020 0.001 1 1236 380 117 TYR HB2 H 1.408 0.005 2 1237 380 117 TYR HB3 H 0.635 0.005 2 1238 380 117 TYR HD1 H 6.395 0.002 3 1239 380 117 TYR HD2 H 6.395 0.002 3 1240 380 117 TYR HE1 H 6.072 0.001 3 1241 380 117 TYR HE2 H 6.072 0.001 3 1242 380 117 TYR C C 174.365 0.020 1 1243 380 117 TYR CA C 54.073 0.020 1 1244 380 117 TYR CB C 40.842 0.020 1 1245 380 117 TYR N N 126.661 0.030 1 1246 381 118 ARG H H 7.162 0.002 1 1247 381 118 ARG HA H 4.686 0.005 1 1248 381 118 ARG HB2 H 1.338 0.005 2 1249 381 118 ARG HB3 H 1.845 0.005 2 1250 381 118 ARG HG2 H 1.619 0.005 2 1251 381 118 ARG HG3 H 1.643 0.005 2 1252 381 118 ARG HD2 H 3.116 0.005 2 1253 381 118 ARG HD3 H 3.261 0.005 2 1254 381 118 ARG C C 173.498 0.020 1 1255 381 118 ARG CA C 54.269 0.020 1 1256 381 118 ARG CB C 30.628 0.020 1 1257 381 118 ARG CG C 28.662 0.020 1 1258 381 118 ARG CD C 43.099 0.020 1 1259 381 118 ARG N N 126.514 0.030 1 1260 382 119 VAL H H 7.418 0.006 1 1261 382 119 VAL HA H 3.446 0.005 1 1262 382 119 VAL HB H 1.447 0.005 1 1263 382 119 VAL HG1 H 0.570 0.005 2 1264 382 119 VAL HG2 H 0.538 0.005 2 1265 382 119 VAL C C 174.026 0.020 1 1266 382 119 VAL CA C 62.315 0.020 1 1267 382 119 VAL CB C 32.676 0.020 1 1268 382 119 VAL CG1 C 22.336 0.020 2 1269 382 119 VAL CG2 C 20.193 0.020 2 1270 382 119 VAL N N 124.856 0.030 1 1271 383 120 GLU H H 7.425 0.001 1 1272 383 120 GLU HA H 4.071 0.005 1 1273 383 120 GLU HB2 H 1.948 0.005 2 1274 383 120 GLU HB3 H 1.924 0.005 2 1275 383 120 GLU HG2 H 2.141 0.005 2 1276 383 120 GLU HG3 H 2.147 0.005 2 1277 383 120 GLU C C 180.484 0.020 1 1278 383 120 GLU CA C 57.399 0.020 1 1279 383 120 GLU CB C 30.774 0.020 1 1280 383 120 GLU CG C 36.109 0.020 1 1281 383 120 GLU N N 122.841 0.030 1 stop_ save_