data_18911 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF THE CATALYTIC DOMAIN FROM E. FAECIUM L,D- TRANSPEPTIDASE ACYLATED BY ERTAPENEM ; _BMRB_accession_number 18911 _BMRB_flat_file_name bmr18911.str _Entry_type original _Submission_date 2012-12-19 _Accession_date 2012-12-19 _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 Lecoq L. . . 2 Triboulet S. . . 3 Dubee V. . . 4 Bougault C. . . 5 Hugonnet J. E. . 6 Arthur M. . . 7 Simorre Jean-Pierre . . 8 Simorre M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 743 "13C chemical shifts" 555 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-05-28 update author 'update entry citation' 2013-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18900 'protein in apo form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Enterococcus faeciuml,d-transpeptidase acylated by ertapenem provides insight into the inactivation mechanism.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23574509 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Dubee Vincent . . 3 Triboulet Sebastien . . 4 Bougault Catherine . . 5 Hugonnet Jean-Emmanuel . . 6 Arthur Michel . . 7 Simorre Jean-Pierre . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 8 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1140 _Page_last 1146 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NMR structure of the catalytic domain from E. faecium L,D-transpeptidase acylated by ertapenem' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ERFK-YBIS-YCFS-YNHG $ERFK-YBIS-YCFS-YNHG 'ligand 1RG' $entity_1RG stop_ _System_molecular_weight 15026.6196 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ERFK-YBIS-YCFS-YNHG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ERFK-YBIS-YCFS-YNHG _Molecular_mass 14549.0884 _Mol_thiol_state 'all free' _Details 'ERTAPENEM ANTIBIOTIC IS COVALENTLY LINKED TO CYSTEINE OF THE ENZYME.' ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GHMEDTYIEVDLENQHMWYY KDGKVALETDIVSGKPTTPT PAGVFYVWNKEEDATLKGTN DDGTPYESPVNYWMPIDWTG VGIHDSDWQPEYGGDLWKTR GSHGCINTPPSVMKELFGMV EKGTPVLVF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 338 GLY 2 339 HIS 3 340 MET 4 341 GLU 5 342 ASP 6 343 THR 7 344 TYR 8 345 ILE 9 346 GLU 10 347 VAL 11 348 ASP 12 349 LEU 13 350 GLU 14 351 ASN 15 352 GLN 16 353 HIS 17 354 MET 18 355 TRP 19 356 TYR 20 357 TYR 21 358 LYS 22 359 ASP 23 360 GLY 24 361 LYS 25 362 VAL 26 363 ALA 27 364 LEU 28 365 GLU 29 366 THR 30 367 ASP 31 368 ILE 32 369 VAL 33 370 SER 34 371 GLY 35 372 LYS 36 373 PRO 37 374 THR 38 375 THR 39 376 PRO 40 377 THR 41 378 PRO 42 379 ALA 43 380 GLY 44 381 VAL 45 382 PHE 46 383 TYR 47 384 VAL 48 385 TRP 49 386 ASN 50 387 LYS 51 388 GLU 52 389 GLU 53 390 ASP 54 391 ALA 55 392 THR 56 393 LEU 57 394 LYS 58 395 GLY 59 396 THR 60 397 ASN 61 398 ASP 62 399 ASP 63 400 GLY 64 401 THR 65 402 PRO 66 403 TYR 67 404 GLU 68 405 SER 69 406 PRO 70 407 VAL 71 408 ASN 72 409 TYR 73 410 TRP 74 411 MET 75 412 PRO 76 413 ILE 77 414 ASP 78 415 TRP 79 416 THR 80 417 GLY 81 418 VAL 82 419 GLY 83 420 ILE 84 421 HIS 85 422 ASP 86 423 SER 87 424 ASP 88 425 TRP 89 426 GLN 90 427 PRO 91 428 GLU 92 429 TYR 93 430 GLY 94 431 GLY 95 432 ASP 96 433 LEU 97 434 TRP 98 435 LYS 99 436 THR 100 437 ARG 101 438 GLY 102 439 SER 103 440 HIS 104 441 GLY 105 442 CYS 106 443 ILE 107 444 ASN 108 445 THR 109 446 PRO 110 447 PRO 111 448 SER 112 449 VAL 113 450 MET 114 451 LYS 115 452 GLU 116 453 LEU 117 454 PHE 118 455 GLY 119 456 MET 120 457 VAL 121 458 GLU 122 459 LYS 123 460 GLY 124 461 THR 125 462 PRO 126 463 VAL 127 464 LEU 128 465 VAL 129 466 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 18900 ERFK-YBIS-YCFS-YNHG 100.00 129 100.00 100.00 1.92e-88 PDB 1ZAT "Crystal Structure Of An Enterococcus Faecium Peptidoglycan Binding Protein At 2.4 A Resolution" 98.45 250 99.21 100.00 3.64e-87 PDB 2HKL "Crystal Structure Of Enterococcus Faecium L,D- Transpeptidase C442s Mutant" 98.45 250 98.43 99.21 6.88e-86 PDB 3ZG4 "Nmr Structure Of The Catalytic Domain From E. Faecium L,d- Transpeptidase" 100.00 129 100.00 100.00 1.92e-88 PDB 3ZGP "Nmr Structure Of The Catalytic Domain From E. Faecium L,d- Transpeptidase Acylated By Ertapenem" 100.00 129 100.00 100.00 1.92e-88 GB AFC64689 "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium Aus0004]" 98.45 466 99.21 100.00 1.45e-86 GB AFK60179 "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium DO]" 98.45 466 99.21 100.00 1.45e-86 GB AGE31159 "ErfK, YbiS, YcfS, YnhG family protein, putative [Enterococcus faecium NRRL B-2354]" 98.45 466 99.21 100.00 1.45e-86 GB AGS76645 "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium Aus0085]" 98.45 466 99.21 100.00 1.45e-86 GB AII39985 "hypothetical protein M395_12225 [Enterococcus faecium T110]" 98.45 466 98.43 100.00 5.06e-86 REF WP_002287397 "MULTISPECIES: hypothetical protein [Enterococcus]" 98.45 466 99.21 100.00 1.45e-86 REF WP_002290929 "hypothetical protein [Enterococcus faecium]" 98.45 465 98.43 100.00 6.58e-86 REF WP_002296050 "hypothetical protein [Enterococcus faecium]" 98.45 466 98.43 100.00 6.55e-86 REF WP_002298179 "hypothetical protein [Enterococcus faecium]" 98.45 466 99.21 100.00 1.21e-86 REF WP_002307701 "hypothetical protein [Enterococcus faecium]" 98.45 466 99.21 100.00 1.33e-86 stop_ save_ ############# # Ligands # ############# save_1RG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_1RG ((4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid)" _BMRB_code 1RG _PDB_code 1RG _Molecular_mass 477.531 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? N N N . 0 . ? O O O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CAA CAA C . 0 . ? CAB CAB C . 0 . ? OAC OAC O . 0 . ? CAD CAD C . 0 . ? CAE CAE C . 0 . ? CAF CAF C . 0 . ? OAG OAG O . 0 . ? CAH CAH C . 0 . ? CAI CAI C . 0 . ? NAJ NAJ N . 0 . ? SAK SAK S . 0 . ? CAL CAL C . 0 . ? CAM CAM C . 0 . ? CAS CAS C . 0 . ? OAT OAT O . 0 . ? OAU OAU O . 0 . ? NAX NAX N . 0 . ? CAY CAY C . 0 . ? CAZ CAZ C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? CBC CBC C . 0 . ? CBD CBD C . 0 . ? CBE CBE C . 0 . ? OBF OBF O . 0 . ? OBG OBG O . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HBA HBA H . 0 . ? HD HD H . 0 . ? HDA HDA H . 0 . ? HG HG H . 0 . ? HAA HAA H . 0 . ? HAB HAB H . 0 . ? HAD HAD H . 0 . ? HAE HAE H . 0 . ? HAF HAF H . 0 . ? HAFA HAFA H . 0 . ? HAFB HAFB H . 0 . ? HOAG HOAG H . 0 . ? HAH HAH H . 0 . ? HNAJ HNAJ H . 0 . ? HAS HAS H . 0 . ? HASA HASA H . 0 . ? HASB HASB H . 0 . ? HNAX HNAX H . 0 . ? HAZ HAZ H . 0 . ? HBB HBB H . 0 . ? HBC HBC H . 0 . ? HBD HBD H . 0 . ? HOAU HOAU H . 0 . ? HOBF HOBF H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CA ? ? SING C NAX ? ? SING N CA ? ? SING N CD ? ? SING CA CB ? ? SING CB CG ? ? SING CD CG ? ? SING CG SAK ? ? SING CAA CAB ? ? DOUB CAA OAC ? ? SING CAB CAD ? ? SING CAB CAE ? ? SING CAD CAH ? ? SING CAD NAJ ? ? SING CAE CAF ? ? SING CAE OAG ? ? SING CAH CAI ? ? SING CAH CAS ? ? SING CAI SAK ? ? DOUB CAI CAL ? ? SING NAJ CAL ? ? SING CAL CAM ? ? DOUB CAM OAT ? ? SING CAM OAU ? ? SING NAX CAY ? ? DOUB CAY CAZ ? ? SING CAY CBD ? ? SING CAZ CBA ? ? DOUB CBA CBB ? ? SING CBA CBE ? ? SING CBB CBC ? ? DOUB CBC CBD ? ? SING CBE OBF ? ? DOUB CBE OBG ? ? SING N HN ? ? SING CA HA ? ? SING CB HB ? ? SING CB HBA ? ? SING CD HD ? ? SING CD HDA ? ? SING CG HG ? ? SING CAA HAA ? ? SING CAB HAB ? ? SING CAD HAD ? ? SING CAE HAE ? ? SING CAF HAF ? ? SING CAF HAFA ? ? SING CAF HAFB ? ? SING OAG HOAG ? ? SING CAH HAH ? ? SING NAJ HNAJ ? ? SING CAS HAS ? ? SING CAS HASA ? ? SING CAS HASB ? ? SING NAX HNAX ? ? SING CAZ HAZ ? ? SING CBB HBB ? ? SING CBC HBC ? ? SING CBD HBD ? ? SING OAU HOAU ? ? SING OBF HOBF ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERFK-YBIS-YCFS-YNHG 'Enterococcus faecium' 1352 Bacteria . Enterococcus faecium 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 $ERFK-YBIS-YCFS-YNHG 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pETTEV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Ldtfm 0.9 mM - ertapenem 0.9 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERFK-YBIS-YCFS-YNHG 0.9 mM '[U-13C; U-15N]' NaCl 300 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Ldtfm 0.9 mM - ertapenem 0.9 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERFK-YBIS-YCFS-YNHG 0.9 mM '[U-13C; U-15N]' NaCl 300 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS1.2 _Saveframe_category software _Name CNS1.2 _Version any loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version any loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 10 loop_ _Vendor _Address _Electronic_address UNIO . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_Direct_Drive-600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 600 _Details . save_ save_Varian_Direct_Drive-800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 800 _Details . save_ save_Bruker_Avance-950 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _Sample_label $sample_1 save_ save_1H-13C-HSQC_centered_on_aliphatics_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-HSQC centered on aliphatics' _Sample_label $sample_1 save_ save_1H-15N-HMQC_detecting_2J_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-HMQC detecting 2J' _Sample_label $sample_1 save_ save_3J_couplings_in_histidines_imidazole_ring_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3J couplings in histidines imidazole ring' _Sample_label $sample_1 save_ save_HSQC_detecting_1J_coupling_in_histidines_imidazole_ring_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC detecting 1J coupling in histidines imidazole ring' _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_3D-15N-NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-15N-NOESY-HSQC _Sample_label $sample_1 save_ save_3D-13C-NOESY-HSQC_centered_on_aliphatics_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C-NOESY-HSQC centered on aliphatics' _Sample_label $sample_1 save_ save_1H-13C-HSQC_centered_on_aromatics_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-HSQC centered on aromatics' _Sample_label $sample_2 save_ save_3D-13C-NOESY-HSQC_centered_on_aromatics_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C-NOESY-HSQC centered on aromatics' _Sample_label $sample_2 save_ save_13C-15N-filtered_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-15N-filtered NOESY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.4], temp [298], pressure [1], ionStrength [300.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300.000 . mM pH 6.400 . pH pressure 1.000 . atm temperature 298.000 . 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 0.0 external indirect . . . 0.251449519 DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0.0 external 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zgp/ebi/Ldtfm_acylenzyme_final_2.str.csh' loop_ _Experiment_label 1H-15N-HSQC '1H-13C-HSQC centered on aliphatics' '1H-15N-HMQC detecting 2J' '3J couplings in histidines imidazole ring' 'HSQC detecting 1J coupling in histidines imidazole ring' HNCACB HNCO 3D-15N-NOESY-HSQC '3D-13C-NOESY-HSQC centered on aliphatics' '1H-13C-HSQC centered on aromatics' '3D-13C-NOESY-HSQC centered on aromatics' '13C-15N-filtered NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ERFK-YBIS-YCFS-YNHG _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 1 339 2 HIS HA H 4.626 0.01 1 2 339 2 HIS HB2 H 3.124 0.01 2 3 339 2 HIS HB3 H 3.047 0.01 2 4 339 2 HIS HD2 H 7.044 0.01 1 5 339 2 HIS HE1 H 8.083 0.01 1 6 339 2 HIS C C 174.699 0.05 1 7 339 2 HIS CA C 56.202 0.05 1 8 339 2 HIS CB C 29.954 0.05 1 9 339 2 HIS CD2 C 119.829 0.05 1 10 339 2 HIS CE1 C 137.166 0.05 1 11 339 2 HIS ND1 N 195.592 0.05 1 12 339 2 HIS NE2 N 175.679 0.05 1 13 340 3 MET H H 8.407 0.01 1 14 340 3 MET HA H 4.346 0.01 1 15 340 3 MET HB2 H 1.740 0.01 2 16 340 3 MET HB3 H 1.931 0.01 2 17 340 3 MET HG2 H 2.411 0.01 2 18 340 3 MET HG3 H 2.332 0.01 2 19 340 3 MET HE H 1.950 0.01 1 20 340 3 MET C C 175.666 0.05 1 21 340 3 MET CA C 55.718 0.05 1 22 340 3 MET CB C 32.621 0.05 1 23 340 3 MET CG C 32.301 0.05 1 24 340 3 MET CE C 17.118 0.05 1 25 340 3 MET N N 121.503 0.05 1 26 341 4 GLU H H 8.359 0.01 1 27 341 4 GLU HA H 4.305 0.01 1 28 341 4 GLU HB2 H 2.055 0.01 2 29 341 4 GLU HB3 H 1.859 0.01 2 30 341 4 GLU HG2 H 2.231 0.01 2 31 341 4 GLU HG3 H 2.223 0.01 2 32 341 4 GLU C C 176.050 0.05 1 33 341 4 GLU CA C 56.548 0.05 1 34 341 4 GLU CB C 30.333 0.05 1 35 341 4 GLU CG C 36.250 0.05 1 36 341 4 GLU N N 120.124 0.05 1 37 342 5 ASP H H 8.421 0.01 1 38 342 5 ASP HA H 4.671 0.01 1 39 342 5 ASP HB2 H 2.680 0.01 2 40 342 5 ASP HB3 H 2.674 0.01 2 41 342 5 ASP C C 175.081 0.05 1 42 342 5 ASP CA C 54.826 0.05 1 43 342 5 ASP CB C 41.062 0.05 1 44 342 5 ASP N N 119.635 0.05 1 45 343 6 THR H H 7.713 0.01 1 46 343 6 THR HA H 5.215 0.01 1 47 343 6 THR HB H 4.187 0.01 1 48 343 6 THR HG2 H 1.581 0.01 1 49 343 6 THR C C 173.814 0.05 1 50 343 6 THR CA C 60.861 0.05 1 51 343 6 THR CB C 71.662 0.05 1 52 343 6 THR CG2 C 22.128 0.05 1 53 343 6 THR N N 117.863 0.05 1 54 344 7 TYR H H 8.630 0.01 1 55 344 7 TYR HA H 5.072 0.01 1 56 344 7 TYR HB2 H 3.513 0.01 2 57 344 7 TYR HB3 H 2.723 0.01 2 58 344 7 TYR HD1 H 6.641 0.01 3 59 344 7 TYR HD2 H 6.641 0.01 3 60 344 7 TYR HE1 H 6.326 0.01 3 61 344 7 TYR HE2 H 6.326 0.01 3 62 344 7 TYR C C 172.643 0.05 1 63 344 7 TYR CA C 56.958 0.05 1 64 344 7 TYR CB C 38.065 0.05 1 65 344 7 TYR CD1 C 133.342 0.05 3 66 344 7 TYR CD2 C 133.342 0.05 3 67 344 7 TYR CE1 C 117.848 0.05 3 68 344 7 TYR CE2 C 117.848 0.05 3 69 344 7 TYR N N 120.991 0.05 1 70 345 8 ILE H H 9.217 0.01 1 71 345 8 ILE HA H 5.300 0.01 1 72 345 8 ILE HB H 1.884 0.01 1 73 345 8 ILE HG12 H 1.914 0.01 2 74 345 8 ILE HG13 H 0.914 0.01 2 75 345 8 ILE HG2 H 0.867 0.01 1 76 345 8 ILE HD1 H 0.626 0.01 1 77 345 8 ILE C C 174.346 0.05 1 78 345 8 ILE CA C 60.280 0.05 1 79 345 8 ILE CB C 40.091 0.05 1 80 345 8 ILE CG1 C 29.892 0.05 1 81 345 8 ILE CG2 C 17.997 0.05 1 82 345 8 ILE CD1 C 13.456 0.05 1 83 345 8 ILE N N 120.467 0.05 1 84 346 9 GLU H H 9.754 0.01 1 85 346 9 GLU HA H 5.768 0.01 1 86 346 9 GLU HB2 H 2.560 0.01 2 87 346 9 GLU HB3 H 2.439 0.01 2 88 346 9 GLU HG2 H 2.663 0.01 2 89 346 9 GLU HG3 H 2.545 0.01 2 90 346 9 GLU C C 174.781 0.05 1 91 346 9 GLU CA C 54.798 0.05 1 92 346 9 GLU CB C 34.979 0.05 1 93 346 9 GLU CG C 37.611 0.05 1 94 346 9 GLU N N 128.442 0.05 1 95 347 10 VAL H H 9.798 0.01 1 96 347 10 VAL HA H 4.527 0.01 1 97 347 10 VAL HB H 2.145 0.01 1 98 347 10 VAL HG1 H 0.605 0.01 2 99 347 10 VAL HG2 H 0.689 0.01 2 100 347 10 VAL C C 171.816 0.05 1 101 347 10 VAL CA C 61.772 0.05 1 102 347 10 VAL CB C 33.754 0.05 1 103 347 10 VAL CG1 C 21.046 0.05 2 104 347 10 VAL CG2 C 20.560 0.05 2 105 347 10 VAL N N 127.104 0.05 1 106 348 11 ASP H H 8.625 0.01 1 107 348 11 ASP HA H 4.275 0.01 1 108 348 11 ASP HB2 H 3.116 0.01 2 109 348 11 ASP HB3 H 2.846 0.01 2 110 348 11 ASP C C 177.005 0.05 1 111 348 11 ASP CA C 50.887 0.05 1 112 348 11 ASP CB C 44.022 0.05 1 113 348 11 ASP N N 125.580 0.05 1 114 349 12 LEU H H 9.544 0.01 1 115 349 12 LEU HA H 3.684 0.01 1 116 349 12 LEU HB2 H 0.938 0.01 2 117 349 12 LEU HB3 H 1.798 0.01 2 118 349 12 LEU HG H 1.448 0.01 1 119 349 12 LEU HD1 H 0.392 0.01 2 120 349 12 LEU HD2 H 0.547 0.01 2 121 349 12 LEU C C 180.486 0.05 1 122 349 12 LEU CA C 57.130 0.05 1 123 349 12 LEU CB C 40.982 0.05 1 124 349 12 LEU CG C 26.351 0.05 1 125 349 12 LEU CD1 C 21.402 0.05 2 126 349 12 LEU CD2 C 25.535 0.05 2 127 349 12 LEU N N 124.774 0.05 1 128 350 13 GLU H H 9.096 0.01 1 129 350 13 GLU HA H 3.983 0.01 1 130 350 13 GLU HB2 H 2.198 0.01 2 131 350 13 GLU HB3 H 2.065 0.01 2 132 350 13 GLU HG2 H 2.345 0.01 2 133 350 13 GLU HG3 H 2.259 0.01 2 134 350 13 GLU C C 178.698 0.05 1 135 350 13 GLU CA C 59.824 0.05 1 136 350 13 GLU CB C 29.233 0.05 1 137 350 13 GLU CG C 36.205 0.05 1 138 350 13 GLU N N 122.814 0.05 1 139 351 14 ASN H H 7.706 0.01 1 140 351 14 ASN HA H 4.812 0.01 1 141 351 14 ASN HB2 H 2.857 0.01 2 142 351 14 ASN HB3 H 2.266 0.01 2 143 351 14 ASN HD21 H 7.067 0.01 1 144 351 14 ASN HD22 H 8.994 0.01 1 145 351 14 ASN C C 172.970 0.05 1 146 351 14 ASN CA C 53.369 0.05 1 147 351 14 ASN CB C 39.053 0.05 1 148 351 14 ASN N N 113.344 0.05 1 149 351 14 ASN ND2 N 118.393 0.05 1 150 352 15 GLN H H 8.039 0.01 1 151 352 15 GLN HA H 3.371 0.01 1 152 352 15 GLN HB2 H 2.529 0.01 2 153 352 15 GLN HB3 H 2.235 0.01 2 154 352 15 GLN HG2 H 2.090 0.01 2 155 352 15 GLN HG3 H 2.909 0.01 2 156 352 15 GLN HE21 H 6.746 0.01 1 157 352 15 GLN HE22 H 7.368 0.01 1 158 352 15 GLN C C 174.065 0.05 1 159 352 15 GLN CA C 55.902 0.05 1 160 352 15 GLN CB C 27.206 0.05 1 161 352 15 GLN CG C 34.183 0.05 1 162 352 15 GLN N N 119.490 0.05 1 163 352 15 GLN NE2 N 112.273 0.05 1 164 353 16 HIS H H 8.063 0.01 1 165 353 16 HIS HA H 4.969 0.01 1 166 353 16 HIS HB2 H 2.488 0.01 2 167 353 16 HIS HB3 H 2.671 0.01 2 168 353 16 HIS HD2 H 4.411 0.01 1 169 353 16 HIS HE1 H 8.377 0.01 1 170 353 16 HIS C C 180.417 0.05 1 171 353 16 HIS CA C 53.889 0.05 1 172 353 16 HIS CB C 33.050 0.05 1 173 353 16 HIS CD2 C 120.038 0.05 1 174 353 16 HIS CE1 C 136.001 0.05 1 175 353 16 HIS N N 116.890 0.05 1 176 353 16 HIS ND1 N 178.661 0.05 1 177 353 16 HIS NE2 N 176.961 0.05 1 178 354 17 MET H H 8.301 0.01 1 179 354 17 MET HA H 5.629 0.01 1 180 354 17 MET HB2 H 1.644 0.01 2 181 354 17 MET HB3 H 1.477 0.01 2 182 354 17 MET HG2 H 2.257 0.01 2 183 354 17 MET HG3 H 1.776 0.01 2 184 354 17 MET HE H 1.476 0.01 1 185 354 17 MET C C 172.649 0.05 1 186 354 17 MET CA C 53.580 0.05 1 187 354 17 MET CB C 39.291 0.05 1 188 354 17 MET CG C 31.363 0.05 1 189 354 17 MET CE C 16.700 0.05 1 190 354 17 MET N N 125.333 0.05 1 191 355 18 TRP H H 9.641 0.01 1 192 355 18 TRP HA H 4.963 0.01 1 193 355 18 TRP HB2 H 3.277 0.01 2 194 355 18 TRP HB3 H 2.664 0.01 2 195 355 18 TRP HD1 H 6.967 0.01 1 196 355 18 TRP HE1 H 10.293 0.01 1 197 355 18 TRP HE3 H 7.903 0.01 1 198 355 18 TRP HZ2 H 7.464 0.01 1 199 355 18 TRP HZ3 H 7.242 0.01 1 200 355 18 TRP HH2 H 7.361 0.01 1 201 355 18 TRP C C 174.385 0.05 1 202 355 18 TRP CA C 57.333 0.05 1 203 355 18 TRP CB C 35.251 0.05 1 204 355 18 TRP CD1 C 127.560 0.05 1 205 355 18 TRP CE3 C 122.201 0.05 1 206 355 18 TRP CZ2 C 115.300 0.05 1 207 355 18 TRP CZ3 C 122.226 0.05 1 208 355 18 TRP CH2 C 124.445 0.05 1 209 355 18 TRP N N 124.331 0.05 1 210 355 18 TRP NE1 N 129.931 0.05 1 211 356 19 TYR H H 9.127 0.01 1 212 356 19 TYR HA H 5.367 0.01 1 213 356 19 TYR HB2 H 2.560 0.01 2 214 356 19 TYR HB3 H 2.708 0.01 2 215 356 19 TYR HD1 H 6.861 0.01 3 216 356 19 TYR HD2 H 6.861 0.01 3 217 356 19 TYR HE1 H 6.503 0.01 3 218 356 19 TYR HE2 H 6.503 0.01 3 219 356 19 TYR C C 173.252 0.05 1 220 356 19 TYR CA C 55.108 0.05 1 221 356 19 TYR CB C 40.162 0.05 1 222 356 19 TYR CD1 C 132.651 0.05 3 223 356 19 TYR CD2 C 132.651 0.05 3 224 356 19 TYR CE1 C 117.792 0.05 3 225 356 19 TYR CE2 C 117.792 0.05 3 226 356 19 TYR N N 121.212 0.05 1 227 357 20 TYR H H 8.961 0.01 1 228 357 20 TYR HA H 4.449 0.01 1 229 357 20 TYR HB2 H 1.859 0.01 2 230 357 20 TYR HB3 H 2.005 0.01 2 231 357 20 TYR HD1 H 6.204 0.01 3 232 357 20 TYR HD2 H 6.204 0.01 3 233 357 20 TYR HE1 H 6.376 0.01 3 234 357 20 TYR HE2 H 6.376 0.01 3 235 357 20 TYR C C 172.895 0.05 1 236 357 20 TYR CA C 57.135 0.05 1 237 357 20 TYR CB C 40.253 0.05 1 238 357 20 TYR CD1 C 132.508 0.05 3 239 357 20 TYR CD2 C 132.508 0.05 3 240 357 20 TYR CE1 C 117.683 0.05 3 241 357 20 TYR CE2 C 117.683 0.05 3 242 357 20 TYR N N 129.426 0.05 1 243 358 21 LYS H H 8.457 0.01 1 244 358 21 LYS HA H 4.535 0.01 1 245 358 21 LYS HB2 H 1.521 0.01 2 246 358 21 LYS HB3 H 1.106 0.01 2 247 358 21 LYS HG2 H 1.215 0.01 2 248 358 21 LYS HG3 H 1.204 0.01 2 249 358 21 LYS HD2 H 1.753 0.01 2 250 358 21 LYS HD3 H 1.603 0.01 2 251 358 21 LYS HE2 H 3.023 0.01 2 252 358 21 LYS HE3 H 2.999 0.01 2 253 358 21 LYS C C 176.385 0.05 1 254 358 21 LYS CA C 54.358 0.05 1 255 358 21 LYS CB C 34.980 0.05 1 256 358 21 LYS CG C 25.053 0.05 1 257 358 21 LYS CD C 29.173 0.05 1 258 358 21 LYS CE C 42.389 0.05 1 259 358 21 LYS N N 118.749 0.05 1 260 359 22 ASP H H 8.653 0.01 1 261 359 22 ASP HA H 4.171 0.01 1 262 359 22 ASP HB2 H 2.673 0.01 2 263 359 22 ASP HB3 H 2.890 0.01 2 264 359 22 ASP C C 176.294 0.05 1 265 359 22 ASP CA C 55.681 0.05 1 266 359 22 ASP CB C 39.493 0.05 1 267 359 22 ASP N N 127.406 0.05 1 268 360 23 GLY H H 8.835 0.01 1 269 360 23 GLY HA2 H 4.204 0.01 2 270 360 23 GLY HA3 H 3.759 0.01 2 271 360 23 GLY C C 173.582 0.05 1 272 360 23 GLY CA C 45.730 0.05 1 273 360 23 GLY N N 102.557 0.05 1 274 361 24 LYS H H 7.599 0.01 1 275 361 24 LYS HA H 4.755 0.01 1 276 361 24 LYS HB2 H 1.765 0.01 2 277 361 24 LYS HB3 H 1.689 0.01 2 278 361 24 LYS HG2 H 1.397 0.01 2 279 361 24 LYS HG3 H 1.388 0.01 2 280 361 24 LYS HD2 H 1.702 0.01 2 281 361 24 LYS HD3 H 1.658 0.01 2 282 361 24 LYS HE2 H 3.022 0.01 2 283 361 24 LYS HE3 H 3.013 0.01 2 284 361 24 LYS C C 175.426 0.05 1 285 361 24 LYS CA C 54.009 0.05 1 286 361 24 LYS CB C 35.339 0.05 1 287 361 24 LYS CG C 24.501 0.05 1 288 361 24 LYS CD C 28.989 0.05 1 289 361 24 LYS CE C 42.198 0.05 1 290 361 24 LYS N N 120.009 0.05 1 291 362 25 VAL H H 8.689 0.01 1 292 362 25 VAL HA H 3.253 0.01 1 293 362 25 VAL HB H 1.915 0.01 1 294 362 25 VAL HG1 H 0.678 0.01 2 295 362 25 VAL HG2 H 0.806 0.01 2 296 362 25 VAL C C 175.754 0.05 1 297 362 25 VAL CA C 64.622 0.05 1 298 362 25 VAL CB C 31.503 0.05 1 299 362 25 VAL CG1 C 22.983 0.05 2 300 362 25 VAL CG2 C 21.856 0.05 2 301 362 25 VAL N N 122.795 0.05 1 302 363 26 ALA H H 9.288 0.01 1 303 363 26 ALA HA H 4.450 0.01 1 304 363 26 ALA HB H 1.258 0.01 1 305 363 26 ALA C C 177.236 0.05 1 306 363 26 ALA CA C 52.402 0.05 1 307 363 26 ALA CB C 20.688 0.05 1 308 363 26 ALA N N 133.832 0.05 1 309 364 27 LEU H H 7.639 0.01 1 310 364 27 LEU HA H 4.489 0.01 1 311 364 27 LEU HB2 H 1.772 0.01 2 312 364 27 LEU HB3 H 1.396 0.01 2 313 364 27 LEU HG H 1.529 0.01 1 314 364 27 LEU HD1 H 0.646 0.01 2 315 364 27 LEU HD2 H 0.810 0.01 2 316 364 27 LEU C C 173.676 0.05 1 317 364 27 LEU CA C 54.918 0.05 1 318 364 27 LEU CB C 46.439 0.05 1 319 364 27 LEU CG C 26.893 0.05 1 320 364 27 LEU CD1 C 25.317 0.05 2 321 364 27 LEU CD2 C 25.523 0.05 2 322 364 27 LEU N N 117.618 0.05 1 323 365 28 GLU H H 8.430 0.01 1 324 365 28 GLU HA H 4.983 0.01 1 325 365 28 GLU HB2 H 1.492 0.01 2 326 365 28 GLU HB3 H 1.921 0.01 2 327 365 28 GLU HG2 H 1.913 0.01 2 328 365 28 GLU HG3 H 2.016 0.01 2 329 365 28 GLU C C 173.188 0.05 1 330 365 28 GLU CA C 54.915 0.05 1 331 365 28 GLU CB C 33.342 0.05 1 332 365 28 GLU CG C 34.555 0.05 1 333 365 28 GLU N N 119.380 0.05 1 334 366 29 THR H H 8.038 0.01 1 335 366 29 THR HA H 4.340 0.01 1 336 366 29 THR HB H 3.962 0.01 1 337 366 29 THR HG1 H 5.483 0.01 1 338 366 29 THR HG2 H 0.553 0.01 1 339 366 29 THR C C 171.048 0.05 1 340 366 29 THR CA C 60.173 0.05 1 341 366 29 THR CB C 67.605 0.05 1 342 366 29 THR CG2 C 19.000 0.05 1 343 366 29 THR N N 111.619 0.05 1 344 367 30 ASP H H 8.386 0.01 1 345 367 30 ASP HA H 5.348 0.01 1 346 367 30 ASP HB2 H 2.673 0.01 2 347 367 30 ASP HB3 H 2.571 0.01 2 348 367 30 ASP C C 175.824 0.05 1 349 367 30 ASP CA C 55.721 0.05 1 350 367 30 ASP CB C 41.548 0.05 1 351 367 30 ASP N N 127.725 0.05 1 352 368 31 ILE H H 7.629 0.01 1 353 368 31 ILE HA H 5.064 0.01 1 354 368 31 ILE HB H 1.853 0.01 1 355 368 31 ILE HG12 H 0.789 0.01 2 356 368 31 ILE HG13 H 0.477 0.01 2 357 368 31 ILE HG2 H 0.612 0.01 1 358 368 31 ILE HD1 H 0.437 0.01 1 359 368 31 ILE C C 176.269 0.05 1 360 368 31 ILE CA C 59.525 0.05 1 361 368 31 ILE CB C 43.874 0.05 1 362 368 31 ILE CG1 C 26.199 0.05 1 363 368 31 ILE CG2 C 22.713 0.05 1 364 368 31 ILE CD1 C 15.289 0.05 1 365 368 31 ILE N N 110.899 0.05 1 366 369 32 VAL H H 8.259 0.01 1 367 369 32 VAL HA H 4.802 0.01 1 368 369 32 VAL HB H 1.896 0.01 1 369 369 32 VAL HG1 H 1.010 0.01 2 370 369 32 VAL HG2 H 1.115 0.01 2 371 369 32 VAL C C 175.469 0.05 1 372 369 32 VAL CA C 63.796 0.05 1 373 369 32 VAL CB C 35.760 0.05 1 374 369 32 VAL CG1 C 22.399 0.05 2 375 369 32 VAL CG2 C 21.569 0.05 2 376 369 32 VAL N N 119.205 0.05 1 377 370 33 SER H H 8.611 0.01 1 378 370 33 SER HA H 4.819 0.01 1 379 370 33 SER HB2 H 3.049 0.01 2 380 370 33 SER HB3 H 4.536 0.01 2 381 370 33 SER HG H 5.919 0.01 1 382 370 33 SER C C 173.281 0.05 1 383 370 33 SER CA C 57.202 0.05 1 384 370 33 SER CB C 62.970 0.05 1 385 370 33 SER N N 125.147 0.05 1 386 371 34 GLY H H 8.136 0.01 1 387 371 34 GLY C C 174.877 0.05 1 388 371 34 GLY N N 105.085 0.05 1 389 372 35 LYS H H 8.306 0.01 1 390 372 35 LYS HA H 5.120 0.01 1 391 372 35 LYS HB2 H 2.128 0.01 2 392 372 35 LYS HB3 H 1.501 0.01 2 393 372 35 LYS HG2 H 1.179 0.01 2 394 372 35 LYS HG3 H 1.593 0.01 2 395 372 35 LYS HD2 H 1.600 0.01 2 396 372 35 LYS HD3 H 1.394 0.01 2 397 372 35 LYS HE2 H 2.917 0.01 2 398 372 35 LYS HE3 H 2.834 0.01 2 399 372 35 LYS CA C 55.320 0.05 1 400 372 35 LYS CB C 30.733 0.05 1 401 372 35 LYS CG C 23.996 0.05 1 402 372 35 LYS CD C 29.298 0.05 1 403 372 35 LYS CE C 42.243 0.05 1 404 372 35 LYS N N 120.411 0.05 1 405 373 36 PRO HA H 4.380 0.01 1 406 373 36 PRO HB2 H 1.996 0.01 2 407 373 36 PRO HB3 H 2.516 0.01 2 408 373 36 PRO HG2 H 2.023 0.01 2 409 373 36 PRO HG3 H 1.846 0.01 2 410 373 36 PRO HD2 H 3.725 0.01 2 411 373 36 PRO HD3 H 4.018 0.01 2 412 373 36 PRO C C 178.167 0.05 1 413 373 36 PRO CA C 66.538 0.05 1 414 373 36 PRO CB C 32.224 0.05 1 415 373 36 PRO CG C 27.608 0.05 1 416 373 36 PRO CD C 50.018 0.05 1 417 374 37 THR H H 7.285 0.01 1 418 374 37 THR HA H 4.268 0.01 1 419 374 37 THR HB H 4.423 0.01 1 420 374 37 THR HG2 H 1.286 0.01 1 421 374 37 THR C C 176.202 0.05 1 422 374 37 THR CA C 62.673 0.05 1 423 374 37 THR CB C 69.062 0.05 1 424 374 37 THR CG2 C 23.270 0.05 1 425 374 37 THR N N 101.732 0.05 1 426 375 38 THR H H 7.702 0.01 1 427 375 38 THR HA H 4.574 0.01 1 428 375 38 THR HB H 4.333 0.01 1 429 375 38 THR HG2 H 1.125 0.01 1 430 375 38 THR CA C 57.277 0.05 1 431 375 38 THR CB C 70.513 0.05 1 432 375 38 THR CG2 C 20.632 0.05 1 433 375 38 THR N N 114.057 0.05 1 434 376 39 PRO HA H 4.159 0.01 1 435 376 39 PRO HB2 H 2.006 0.01 2 436 376 39 PRO HB3 H 1.806 0.01 2 437 376 39 PRO HG2 H 1.959 0.01 2 438 376 39 PRO HG3 H 1.818 0.01 2 439 376 39 PRO HD2 H 3.409 0.01 2 440 376 39 PRO HD3 H 3.389 0.01 2 441 376 39 PRO C C 178.046 0.05 1 442 376 39 PRO CA C 62.643 0.05 1 443 376 39 PRO CB C 32.239 0.05 1 444 376 39 PRO CG C 26.841 0.05 1 445 376 39 PRO CD C 49.286 0.05 1 446 377 40 THR H H 8.621 0.01 1 447 377 40 THR HA H 4.384 0.01 1 448 377 40 THR HB H 3.676 0.01 1 449 377 40 THR HG2 H 1.120 0.01 1 450 377 40 THR CA C 61.350 0.05 1 451 377 40 THR CB C 70.144 0.05 1 452 377 40 THR CG2 C 21.586 0.05 1 453 377 40 THR N N 121.771 0.05 1 454 378 41 PRO HA H 4.244 0.01 1 455 378 41 PRO HB2 H 2.002 0.01 2 456 378 41 PRO HB3 H 1.846 0.01 2 457 378 41 PRO HG2 H 1.971 0.01 2 458 378 41 PRO HG3 H 1.724 0.01 2 459 378 41 PRO HD2 H 3.678 0.01 2 460 378 41 PRO HD3 H 3.433 0.01 2 461 378 41 PRO C C 174.002 0.05 1 462 378 41 PRO CA C 62.307 0.05 1 463 378 41 PRO CB C 32.444 0.05 1 464 378 41 PRO CG C 26.752 0.05 1 465 378 41 PRO CD C 50.378 0.05 1 466 379 42 ALA H H 7.585 0.01 1 467 379 42 ALA HA H 4.355 0.01 1 468 379 42 ALA HB H 1.415 0.01 1 469 379 42 ALA C C 178.239 0.05 1 470 379 42 ALA CA C 50.542 0.05 1 471 379 42 ALA CB C 20.389 0.05 1 472 379 42 ALA N N 119.029 0.05 1 473 380 43 GLY H H 9.155 0.01 1 474 380 43 GLY HA2 H 4.029 0.01 2 475 380 43 GLY HA3 H 3.647 0.01 2 476 380 43 GLY C C 170.442 0.05 1 477 380 43 GLY CA C 44.973 0.05 1 478 380 43 GLY N N 109.098 0.05 1 479 381 44 VAL H H 7.487 0.01 1 480 381 44 VAL HA H 4.410 0.01 1 481 381 44 VAL HB H 1.787 0.01 1 482 381 44 VAL HG1 H 0.876 0.01 2 483 381 44 VAL HG2 H 0.770 0.01 2 484 381 44 VAL C C 174.440 0.05 1 485 381 44 VAL CA C 62.167 0.05 1 486 381 44 VAL CB C 32.469 0.05 1 487 381 44 VAL CG1 C 21.162 0.05 2 488 381 44 VAL CG2 C 20.773 0.05 2 489 381 44 VAL N N 119.095 0.05 1 490 382 45 PHE H H 9.246 0.01 1 491 382 45 PHE HA H 5.051 0.01 1 492 382 45 PHE HB2 H 4.113 0.01 2 493 382 45 PHE HB3 H 2.453 0.01 2 494 382 45 PHE HD1 H 7.159 0.01 3 495 382 45 PHE HD2 H 7.159 0.01 3 496 382 45 PHE HE1 H 6.852 0.01 3 497 382 45 PHE HE2 H 6.852 0.01 3 498 382 45 PHE C C 173.979 0.05 1 499 382 45 PHE CA C 55.795 0.05 1 500 382 45 PHE CB C 41.647 0.05 1 501 382 45 PHE CD1 C 130.792 0.05 3 502 382 45 PHE CD2 C 130.792 0.05 3 503 382 45 PHE CE1 C 129.375 0.05 3 504 382 45 PHE CE2 C 129.375 0.05 3 505 382 45 PHE N N 128.635 0.05 1 506 383 46 TYR H H 7.924 0.01 1 507 383 46 TYR HA H 5.162 0.01 1 508 383 46 TYR HB2 H 2.304 0.01 2 509 383 46 TYR HB3 H 2.730 0.01 2 510 383 46 TYR HD1 H 6.933 0.01 3 511 383 46 TYR HD2 H 6.933 0.01 3 512 383 46 TYR HE1 H 6.749 0.01 3 513 383 46 TYR HE2 H 6.749 0.01 3 514 383 46 TYR C C 174.254 0.05 1 515 383 46 TYR CA C 57.225 0.05 1 516 383 46 TYR CB C 41.796 0.05 1 517 383 46 TYR CD1 C 133.386 0.05 3 518 383 46 TYR CD2 C 133.386 0.05 3 519 383 46 TYR CE1 C 117.671 0.05 3 520 383 46 TYR CE2 C 117.671 0.05 3 521 383 46 TYR N N 114.787 0.05 1 522 384 47 VAL H H 8.338 0.01 1 523 384 47 VAL HA H 3.974 0.01 1 524 384 47 VAL HB H 1.960 0.01 1 525 384 47 VAL HG1 H 0.745 0.01 2 526 384 47 VAL HG2 H 0.694 0.01 2 527 384 47 VAL CA C 63.622 0.05 1 528 384 47 VAL CB C 31.981 0.05 1 529 384 47 VAL CG1 C 21.335 0.05 2 530 384 47 VAL CG2 C 22.188 0.05 2 531 384 47 VAL N N 118.396 0.05 1 532 385 48 TRP H H 8.353 0.01 1 533 385 48 TRP HA H 4.905 0.01 1 534 385 48 TRP HB2 H 2.845 0.01 2 535 385 48 TRP HB3 H 3.250 0.01 2 536 385 48 TRP HD1 H 6.751 0.01 1 537 385 48 TRP HE1 H 9.619 0.01 1 538 385 48 TRP HZ2 H 7.498 0.01 1 539 385 48 TRP HZ3 H 7.195 0.01 1 540 385 48 TRP HH2 H 7.242 0.01 1 541 385 48 TRP C C 175.495 0.05 1 542 385 48 TRP CA C 56.522 0.05 1 543 385 48 TRP CB C 30.047 0.05 1 544 385 48 TRP CD1 C 127.567 0.05 1 545 385 48 TRP CZ2 C 114.639 0.05 1 546 385 48 TRP CZ3 C 121.788 0.05 1 547 385 48 TRP CH2 C 124.618 0.05 1 548 385 48 TRP N N 130.123 0.05 1 549 385 48 TRP NE1 N 129.317 0.05 1 550 386 49 ASN H H 7.397 0.01 1 551 386 49 ASN HA H 4.668 0.01 1 552 386 49 ASN HB2 H 2.675 0.01 2 553 386 49 ASN HB3 H 1.984 0.01 2 554 386 49 ASN HD21 H 7.811 0.01 1 555 386 49 ASN HD22 H 7.236 0.01 1 556 386 49 ASN C C 171.660 0.05 1 557 386 49 ASN CA C 50.874 0.05 1 558 386 49 ASN CB C 41.214 0.05 1 559 386 49 ASN N N 113.041 0.05 1 560 386 49 ASN ND2 N 113.460 0.05 1 561 387 50 LYS H H 7.681 0.01 1 562 387 50 LYS HA H 4.769 0.01 1 563 387 50 LYS HB2 H 1.344 0.01 2 564 387 50 LYS HB3 H 1.606 0.01 2 565 387 50 LYS HG2 H 1.075 0.01 2 566 387 50 LYS HG3 H 0.730 0.01 2 567 387 50 LYS HD2 H 1.835 0.01 2 568 387 50 LYS HD3 H 1.792 0.01 2 569 387 50 LYS HE3 H 2.996 0.01 1 570 387 50 LYS C C 174.850 0.05 1 571 387 50 LYS CA C 56.003 0.05 1 572 387 50 LYS CB C 35.457 0.05 1 573 387 50 LYS CG C 25.155 0.05 1 574 387 50 LYS CD C 29.764 0.05 1 575 387 50 LYS CE C 42.304 0.05 1 576 387 50 LYS N N 116.968 0.05 1 577 388 51 GLU H H 9.563 0.01 1 578 388 51 GLU HA H 4.977 0.01 1 579 388 51 GLU HB2 H 2.243 0.01 2 580 388 51 GLU HB3 H 2.050 0.01 2 581 388 51 GLU HG2 H 2.282 0.01 2 582 388 51 GLU HG3 H 2.266 0.01 2 583 388 51 GLU C C 173.802 0.05 1 584 388 51 GLU CA C 55.570 0.05 1 585 388 51 GLU CB C 34.641 0.05 1 586 388 51 GLU CG C 36.463 0.05 1 587 388 51 GLU N N 124.073 0.05 1 588 389 52 GLU H H 8.695 0.01 1 589 389 52 GLU HA H 4.971 0.01 1 590 389 52 GLU HB2 H 1.924 0.01 2 591 389 52 GLU HB3 H 1.823 0.01 2 592 389 52 GLU HG2 H 2.378 0.01 2 593 389 52 GLU HG3 H 2.064 0.01 2 594 389 52 GLU C C 176.440 0.05 1 595 389 52 GLU CA C 54.227 0.05 1 596 389 52 GLU CB C 32.594 0.05 1 597 389 52 GLU CG C 38.221 0.05 1 598 389 52 GLU N N 122.796 0.05 1 599 390 53 ASP H H 8.343 0.01 1 600 390 53 ASP HA H 4.411 0.01 1 601 390 53 ASP HB2 H 2.763 0.01 2 602 390 53 ASP HB3 H 2.602 0.01 2 603 390 53 ASP C C 175.034 0.05 1 604 390 53 ASP CA C 55.277 0.05 1 605 390 53 ASP CB C 38.572 0.05 1 606 390 53 ASP N N 120.211 0.05 1 607 391 54 ALA H H 7.091 0.01 1 608 391 54 ALA HA H 4.498 0.01 1 609 391 54 ALA HB H 0.945 0.01 1 610 391 54 ALA C C 176.564 0.05 1 611 391 54 ALA CA C 50.667 0.05 1 612 391 54 ALA CB C 21.408 0.05 1 613 391 54 ALA N N 121.417 0.05 1 614 392 55 THR H H 8.443 0.01 1 615 392 55 THR HA H 4.325 0.01 1 616 392 55 THR HB H 3.746 0.01 1 617 392 55 THR HG2 H 0.818 0.01 1 618 392 55 THR C C 173.120 0.05 1 619 392 55 THR CA C 62.203 0.05 1 620 392 55 THR CB C 69.672 0.05 1 621 392 55 THR CG2 C 21.917 0.05 1 622 392 55 THR N N 116.287 0.05 1 623 393 56 LEU H H 8.260 0.01 1 624 393 56 LEU HA H 4.044 0.01 1 625 393 56 LEU HB2 H 1.163 0.01 2 626 393 56 LEU HB3 H 1.566 0.01 2 627 393 56 LEU HG H 1.187 0.01 1 628 393 56 LEU HD1 H -0.597 0.01 2 629 393 56 LEU HD2 H -0.087 0.01 2 630 393 56 LEU C C 175.542 0.05 1 631 393 56 LEU CA C 53.578 0.05 1 632 393 56 LEU CB C 40.342 0.05 1 633 393 56 LEU CG C 25.715 0.05 1 634 393 56 LEU CD1 C 19.603 0.05 2 635 393 56 LEU CD2 C 25.645 0.05 2 636 393 56 LEU N N 128.010 0.05 1 637 394 57 LYS H H 7.984 0.01 1 638 394 57 LYS HA H 4.644 0.01 1 639 394 57 LYS HB2 H 1.598 0.01 2 640 394 57 LYS HB3 H 1.408 0.01 2 641 394 57 LYS HG2 H 1.159 0.01 2 642 394 57 LYS HG3 H 1.106 0.01 2 643 394 57 LYS HD2 H 1.499 0.01 2 644 394 57 LYS HD3 H 1.484 0.01 2 645 394 57 LYS HE2 H 2.771 0.01 2 646 394 57 LYS HE3 H 2.765 0.01 2 647 394 57 LYS C C 175.396 0.05 1 648 394 57 LYS CA C 54.682 0.05 1 649 394 57 LYS CB C 35.879 0.05 1 650 394 57 LYS CG C 25.034 0.05 1 651 394 57 LYS CD C 29.375 0.05 1 652 394 57 LYS CE C 41.960 0.05 1 653 394 57 LYS N N 121.293 0.05 1 654 395 58 GLY H H 6.488 0.01 1 655 395 58 GLY HA2 H 3.291 0.01 2 656 395 58 GLY HA3 H 3.789 0.01 2 657 395 58 GLY C C 172.428 0.05 1 658 395 58 GLY CA C 45.313 0.05 1 659 395 58 GLY N N 107.991 0.05 1 660 396 59 THR H H 8.677 0.01 1 661 396 59 THR HA H 4.768 0.01 1 662 396 59 THR HB H 3.852 0.01 1 663 396 59 THR HG2 H 1.124 0.01 1 664 396 59 THR C C 174.294 0.05 1 665 396 59 THR CA C 61.000 0.05 1 666 396 59 THR CB C 71.324 0.05 1 667 396 59 THR CG2 C 21.818 0.05 1 668 396 59 THR N N 116.551 0.05 1 669 397 60 ASN H H 9.476 0.01 1 670 397 60 ASN HA H 4.951 0.01 1 671 397 60 ASN HB2 H 3.072 0.01 2 672 397 60 ASN HB3 H 3.019 0.01 2 673 397 60 ASN HD21 H 6.879 0.01 1 674 397 60 ASN HD22 H 7.539 0.01 1 675 397 60 ASN CA C 53.105 0.05 1 676 397 60 ASN CB C 40.181 0.05 1 677 397 60 ASN N N 122.380 0.05 1 678 397 60 ASN ND2 N 116.218 0.05 1 679 398 61 ASP HA H 4.391 0.01 1 680 398 61 ASP HB2 H 2.733 0.01 2 681 398 61 ASP HB3 H 2.705 0.01 2 682 398 61 ASP C C 176.462 0.05 1 683 398 61 ASP CA C 57.405 0.05 1 684 398 61 ASP CB C 39.956 0.05 1 685 399 62 ASP H H 7.734 0.01 1 686 399 62 ASP HA H 4.529 0.01 1 687 399 62 ASP HB2 H 3.094 0.01 2 688 399 62 ASP HB3 H 2.621 0.01 2 689 399 62 ASP C C 177.182 0.05 1 690 399 62 ASP CA C 53.167 0.05 1 691 399 62 ASP CB C 40.112 0.05 1 692 399 62 ASP N N 115.852 0.05 1 693 400 63 GLY H H 8.155 0.01 1 694 400 63 GLY HA2 H 3.604 0.01 2 695 400 63 GLY HA3 H 4.355 0.01 2 696 400 63 GLY C C 174.649 0.05 1 697 400 63 GLY CA C 45.193 0.05 1 698 400 63 GLY N N 107.880 0.05 1 699 401 64 THR H H 8.119 0.01 1 700 401 64 THR HA H 4.567 0.01 1 701 401 64 THR HB H 4.333 0.01 1 702 401 64 THR HG2 H 1.253 0.01 1 703 401 64 THR CA C 60.069 0.05 1 704 401 64 THR CB C 69.520 0.05 1 705 401 64 THR CG2 C 22.074 0.05 1 706 401 64 THR N N 114.888 0.05 1 707 402 65 PRO HA H 4.957 0.01 1 708 402 65 PRO HB2 H 2.233 0.01 2 709 402 65 PRO HB3 H 1.829 0.01 2 710 402 65 PRO HG2 H 2.001 0.01 2 711 402 65 PRO HG3 H 2.022 0.01 2 712 402 65 PRO HD2 H 3.884 0.01 2 713 402 65 PRO HD3 H 3.694 0.01 2 714 402 65 PRO C C 176.720 0.05 1 715 402 65 PRO CA C 62.820 0.05 1 716 402 65 PRO CB C 32.729 0.05 1 717 402 65 PRO CG C 27.310 0.05 1 718 402 65 PRO CD C 50.467 0.05 1 719 403 66 TYR H H 8.080 0.01 1 720 403 66 TYR HA H 4.897 0.01 1 721 403 66 TYR HB2 H 2.592 0.01 2 722 403 66 TYR HB3 H 2.871 0.01 2 723 403 66 TYR HD1 H 6.369 0.01 3 724 403 66 TYR HD2 H 6.369 0.01 3 725 403 66 TYR HE1 H 6.034 0.01 3 726 403 66 TYR HE2 H 6.034 0.01 3 727 403 66 TYR C C 173.652 0.05 1 728 403 66 TYR CA C 56.295 0.05 1 729 403 66 TYR CB C 41.681 0.05 1 730 403 66 TYR CD1 C 133.218 0.05 3 731 403 66 TYR CD2 C 133.218 0.05 3 732 403 66 TYR CE1 C 117.114 0.05 3 733 403 66 TYR CE2 C 117.114 0.05 3 734 403 66 TYR N N 117.412 0.05 1 735 404 67 GLU H H 8.224 0.01 1 736 404 67 GLU HA H 4.973 0.01 1 737 404 67 GLU HB2 H 1.731 0.01 2 738 404 67 GLU HB3 H 1.692 0.01 2 739 404 67 GLU HG2 H 1.961 0.01 2 740 404 67 GLU HG3 H 1.890 0.01 2 741 404 67 GLU C C 175.708 0.05 1 742 404 67 GLU CA C 55.112 0.05 1 743 404 67 GLU CB C 32.850 0.05 1 744 404 67 GLU CG C 36.409 0.05 1 745 404 67 GLU N N 120.442 0.05 1 746 405 68 SER H H 9.306 0.01 1 747 405 68 SER HA H 4.871 0.01 1 748 405 68 SER HB2 H 3.383 0.01 2 749 405 68 SER HB3 H 3.344 0.01 2 750 405 68 SER CA C 54.724 0.05 1 751 405 68 SER CB C 65.264 0.05 1 752 405 68 SER N N 120.367 0.05 1 753 406 69 PRO HA H 4.918 0.01 1 754 406 69 PRO HB2 H 2.228 0.01 2 755 406 69 PRO HB3 H 1.900 0.01 2 756 406 69 PRO HG2 H 2.179 0.01 2 757 406 69 PRO HG3 H 1.903 0.01 2 758 406 69 PRO HD2 H 3.652 0.01 2 759 406 69 PRO HD3 H 3.782 0.01 2 760 406 69 PRO C C 176.651 0.05 1 761 406 69 PRO CA C 62.535 0.05 1 762 406 69 PRO CB C 31.999 0.05 1 763 406 69 PRO CG C 27.388 0.05 1 764 406 69 PRO CD C 51.219 0.05 1 765 407 70 VAL H H 8.647 0.01 1 766 407 70 VAL HA H 4.751 0.01 1 767 407 70 VAL HB H 2.808 0.01 1 768 407 70 VAL HG1 H 0.619 0.01 2 769 407 70 VAL HG2 H 1.012 0.01 2 770 407 70 VAL C C 174.718 0.05 1 771 407 70 VAL CA C 59.263 0.05 1 772 407 70 VAL CB C 34.127 0.05 1 773 407 70 VAL CG1 C 19.538 0.05 2 774 407 70 VAL CG2 C 22.449 0.05 2 775 407 70 VAL N N 116.267 0.05 1 776 408 71 ASN H H 10.489 0.01 1 777 408 71 ASN HA H 4.318 0.01 1 778 408 71 ASN HB2 H 2.391 0.01 2 779 408 71 ASN HB3 H 1.734 0.01 2 780 408 71 ASN HD21 H 6.917 0.01 1 781 408 71 ASN HD22 H 7.440 0.01 1 782 408 71 ASN C C 177.182 0.05 1 783 408 71 ASN CA C 56.499 0.05 1 784 408 71 ASN CB C 40.144 0.05 1 785 408 71 ASN N N 124.652 0.05 1 786 408 71 ASN ND2 N 114.151 0.05 1 787 409 72 TYR H H 10.280 0.01 1 788 409 72 TYR HA H 4.557 0.01 1 789 409 72 TYR HB2 H 2.508 0.01 2 790 409 72 TYR HB3 H 2.734 0.01 2 791 409 72 TYR HD1 H 6.955 0.01 3 792 409 72 TYR HD2 H 6.955 0.01 3 793 409 72 TYR HE1 H 6.488 0.01 3 794 409 72 TYR HE2 H 6.488 0.01 3 795 409 72 TYR C C 172.529 0.05 1 796 409 72 TYR CA C 57.098 0.05 1 797 409 72 TYR CB C 42.501 0.05 1 798 409 72 TYR CD1 C 133.092 0.05 3 799 409 72 TYR CD2 C 133.092 0.05 3 800 409 72 TYR CE1 C 117.086 0.05 3 801 409 72 TYR CE2 C 117.086 0.05 3 802 409 72 TYR N N 122.011 0.05 1 803 410 73 TRP H H 9.045 0.01 1 804 410 73 TRP HA H 5.710 0.01 1 805 410 73 TRP HB2 H 3.060 0.01 2 806 410 73 TRP HB3 H 2.876 0.01 2 807 410 73 TRP HD1 H 7.148 0.01 1 808 410 73 TRP HE1 H 10.288 0.01 1 809 410 73 TRP HE3 H 7.634 0.01 1 810 410 73 TRP HZ2 H 7.336 0.01 1 811 410 73 TRP HZ3 H 6.942 0.01 1 812 410 73 TRP HH2 H 7.686 0.01 1 813 410 73 TRP C C 174.185 0.05 1 814 410 73 TRP CA C 54.877 0.05 1 815 410 73 TRP CB C 34.399 0.05 1 816 410 73 TRP CD1 C 127.624 0.05 1 817 410 73 TRP CE3 C 121.177 0.05 1 818 410 73 TRP CZ2 C 114.674 0.05 1 819 410 73 TRP CZ3 C 121.150 0.05 1 820 410 73 TRP CH2 C 124.060 0.05 1 821 410 73 TRP N N 121.987 0.05 1 822 410 73 TRP NE1 N 129.254 0.05 1 823 411 74 MET H H 8.023 0.01 1 824 411 74 MET HA H 4.991 0.01 1 825 411 74 MET HB2 H 1.980 0.01 2 826 411 74 MET HB3 H 1.714 0.01 2 827 411 74 MET HG2 H 2.316 0.01 2 828 411 74 MET HG3 H 2.443 0.01 2 829 411 74 MET HE H 1.634 0.01 1 830 411 74 MET CA C 51.671 0.05 1 831 411 74 MET CB C 34.967 0.05 1 832 411 74 MET CG C 31.162 0.05 1 833 411 74 MET CE C 15.708 0.05 1 834 411 74 MET N N 124.535 0.05 1 835 412 75 PRO HD2 H 3.365 0.01 2 836 412 75 PRO HD3 H 1.446 0.01 2 837 412 75 PRO CD C 48.238 0.05 1 838 413 76 ILE HA H 5.721 0.01 1 839 413 76 ILE HB H 2.024 0.01 1 840 413 76 ILE HG12 H 0.606 0.01 2 841 413 76 ILE HG13 H 0.349 0.01 2 842 413 76 ILE HG2 H 0.657 0.01 1 843 413 76 ILE HD1 H 0.175 0.01 1 844 413 76 ILE C C 174.258 0.05 1 845 413 76 ILE CA C 59.234 0.05 1 846 413 76 ILE CB C 38.782 0.05 1 847 413 76 ILE CG1 C 24.907 0.05 1 848 413 76 ILE CG2 C 17.010 0.05 1 849 413 76 ILE CD1 C 12.563 0.05 1 850 414 77 ASP H H 7.553 0.01 1 851 414 77 ASP HA H 4.701 0.01 1 852 414 77 ASP HB2 H 3.094 0.01 2 853 414 77 ASP HB3 H 2.530 0.01 2 854 414 77 ASP CA C 53.067 0.05 1 855 414 77 ASP CB C 44.504 0.05 1 856 414 77 ASP N N 120.238 0.05 1 857 415 78 TRP HB2 H 3.288 0.01 2 858 415 78 TRP HB3 H 3.179 0.01 2 859 415 78 TRP HD1 H 7.059 0.01 1 860 415 78 TRP HE3 H 7.359 0.01 1 861 415 78 TRP HZ2 H 7.110 0.01 1 862 415 78 TRP HZ3 H 6.732 0.01 1 863 415 78 TRP HH2 H 6.956 0.01 1 864 415 78 TRP CB C 28.286 0.05 1 865 415 78 TRP CD1 C 126.943 0.05 1 866 415 78 TRP CE3 C 120.303 0.05 1 867 415 78 TRP CZ2 C 114.413 0.05 1 868 415 78 TRP CZ3 C 121.907 0.05 1 869 415 78 TRP CH2 C 124.334 0.05 1 870 416 79 THR H H 7.991 0.01 1 871 416 79 THR HB H 4.379 0.01 1 872 416 79 THR HG2 H 0.863 0.01 1 873 416 79 THR C C 174.807 0.05 1 874 416 79 THR CB C 70.357 0.05 1 875 416 79 THR CG2 C 20.706 0.05 1 876 416 79 THR N N 110.536 0.05 1 877 417 80 GLY H H 7.639 0.01 1 878 417 80 GLY HA2 H 3.839 0.01 2 879 417 80 GLY HA3 H 4.761 0.01 2 880 417 80 GLY CA C 45.487 0.05 1 881 417 80 GLY N N 108.216 0.05 1 882 418 81 VAL HA H 3.722 0.01 1 883 418 81 VAL HB H 1.602 0.01 1 884 418 81 VAL HG1 H 0.757 0.01 2 885 418 81 VAL HG2 H 0.587 0.01 2 886 418 81 VAL CA C 64.709 0.05 1 887 418 81 VAL CB C 31.422 0.05 1 888 418 81 VAL CG1 C 22.225 0.05 2 889 418 81 VAL CG2 C 21.368 0.05 2 890 419 82 GLY H H 6.940 0.01 1 891 419 82 GLY HA2 H 3.671 0.01 2 892 419 82 GLY HA3 H 4.188 0.01 2 893 419 82 GLY C C 170.275 0.05 1 894 419 82 GLY CA C 46.555 0.05 1 895 419 82 GLY N N 112.774 0.05 1 896 420 83 ILE H H 8.219 0.01 1 897 420 83 ILE HA H 4.607 0.01 1 898 420 83 ILE HB H 1.472 0.01 1 899 420 83 ILE HG12 H 1.494 0.01 2 900 420 83 ILE HG13 H 0.680 0.01 2 901 420 83 ILE HG2 H 0.719 0.01 1 902 420 83 ILE HD1 H 0.646 0.01 1 903 420 83 ILE C C 173.933 0.05 1 904 420 83 ILE CA C 60.690 0.05 1 905 420 83 ILE CB C 41.467 0.05 1 906 420 83 ILE CG1 C 28.131 0.05 1 907 420 83 ILE CG2 C 18.009 0.05 1 908 420 83 ILE CD1 C 13.513 0.05 1 909 420 83 ILE N N 122.849 0.05 1 910 421 84 HIS H H 8.050 0.01 1 911 421 84 HIS HA H 5.595 0.01 1 912 421 84 HIS HB2 H 4.001 0.01 2 913 421 84 HIS HB3 H 3.731 0.01 2 914 421 84 HIS HD1 H 11.444 0.01 1 915 421 84 HIS HD2 H 6.777 0.01 1 916 421 84 HIS HE1 H 7.774 0.01 1 917 421 84 HIS C C 173.592 0.05 1 918 421 84 HIS CA C 55.552 0.05 1 919 421 84 HIS CB C 33.379 0.05 1 920 421 84 HIS CD2 C 129.326 0.05 1 921 421 84 HIS CE1 C 138.247 0.05 1 922 421 84 HIS N N 120.230 0.05 1 923 421 84 HIS ND1 N 171.957 0.05 1 924 422 85 ASP H H 10.289 0.01 1 925 422 85 ASP HA H 5.151 0.01 1 926 422 85 ASP HB2 H 2.665 0.01 2 927 422 85 ASP HB3 H 2.353 0.01 2 928 422 85 ASP C C 178.522 0.05 1 929 422 85 ASP CA C 52.067 0.05 1 930 422 85 ASP CB C 42.070 0.05 1 931 422 85 ASP N N 115.564 0.05 1 932 423 86 SER H H 8.046 0.01 1 933 423 86 SER HA H 3.616 0.01 1 934 423 86 SER HB2 H 2.351 0.01 2 935 423 86 SER HB3 H 2.240 0.01 2 936 423 86 SER C C 175.489 0.05 1 937 423 86 SER CA C 52.798 0.05 1 938 423 86 SER CB C 64.202 0.05 1 939 423 86 SER N N 112.847 0.05 1 940 424 87 ASP H H 9.673 0.01 1 941 424 87 ASP HA H 4.188 0.01 1 942 424 87 ASP HB2 H 2.958 0.01 2 943 424 87 ASP HB3 H 2.721 0.01 2 944 424 87 ASP CA C 56.481 0.05 1 945 424 87 ASP CB C 40.244 0.05 1 946 424 87 ASP N N 126.453 0.05 1 947 425 88 TRP H H 7.005 0.01 1 948 425 88 TRP HA H 4.642 0.01 1 949 425 88 TRP HB2 H 3.327 0.01 2 950 425 88 TRP HB3 H 3.453 0.01 2 951 425 88 TRP HD1 H 7.036 0.01 1 952 425 88 TRP HE1 H 10.769 0.01 1 953 425 88 TRP HE3 H 8.024 0.01 1 954 425 88 TRP HZ2 H 7.735 0.01 1 955 425 88 TRP HZ3 H 7.479 0.01 1 956 425 88 TRP HH2 H 7.058 0.01 1 957 425 88 TRP C C 175.898 0.05 1 958 425 88 TRP CA C 58.198 0.05 1 959 425 88 TRP CB C 28.005 0.05 1 960 425 88 TRP CD1 C 127.048 0.05 1 961 425 88 TRP CE3 C 120.771 0.05 1 962 425 88 TRP CZ2 C 114.487 0.05 1 963 425 88 TRP CZ3 C 123.690 0.05 1 964 425 88 TRP CH2 C 124.886 0.05 1 965 425 88 TRP N N 113.644 0.05 1 966 425 88 TRP NE1 N 132.027 0.05 1 967 426 89 GLN H H 7.156 0.01 1 968 426 89 GLN HA H 5.167 0.01 1 969 426 89 GLN HB2 H 1.607 0.01 2 970 426 89 GLN HB3 H 1.201 0.01 2 971 426 89 GLN HE21 H 7.604 0.01 1 972 426 89 GLN HE22 H 7.156 0.01 1 973 426 89 GLN CA C 51.991 0.05 1 974 426 89 GLN CB C 27.424 0.05 1 975 426 89 GLN N N 123.116 0.05 1 976 426 89 GLN NE2 N 110.611 0.05 1 977 427 90 PRO HA H 4.488 0.01 1 978 427 90 PRO HB2 H 2.298 0.01 2 979 427 90 PRO HB3 H 1.998 0.01 2 980 427 90 PRO HG2 H 2.075 0.01 2 981 427 90 PRO HG3 H 1.956 0.01 2 982 427 90 PRO HD2 H 4.088 0.01 2 983 427 90 PRO HD3 H 4.003 0.01 2 984 427 90 PRO C C 176.654 0.05 1 985 427 90 PRO CA C 63.577 0.05 1 986 427 90 PRO CB C 32.543 0.05 1 987 427 90 PRO CG C 26.896 0.05 1 988 427 90 PRO CD C 51.229 0.05 1 989 428 91 GLU H H 7.016 0.01 1 990 428 91 GLU HA H 4.546 0.01 1 991 428 91 GLU HB2 H 1.953 0.01 2 992 428 91 GLU HB3 H 1.646 0.01 2 993 428 91 GLU HG2 H 2.214 0.01 2 994 428 91 GLU HG3 H 2.124 0.01 2 995 428 91 GLU C C 172.794 0.05 1 996 428 91 GLU CA C 54.773 0.05 1 997 428 91 GLU CB C 34.568 0.05 1 998 428 91 GLU CG C 36.553 0.05 1 999 428 91 GLU N N 115.846 0.05 1 1000 429 92 TYR H H 8.624 0.01 1 1001 429 92 TYR HA H 4.439 0.01 1 1002 429 92 TYR HB2 H 2.563 0.01 2 1003 429 92 TYR HB3 H 2.310 0.01 2 1004 429 92 TYR HD1 H 6.756 0.01 3 1005 429 92 TYR HD2 H 6.756 0.01 3 1006 429 92 TYR HE1 H 6.726 0.01 3 1007 429 92 TYR HE2 H 6.726 0.01 3 1008 429 92 TYR C C 175.062 0.05 1 1009 429 92 TYR CA C 56.416 0.05 1 1010 429 92 TYR CB C 43.287 0.05 1 1011 429 92 TYR CD1 C 132.792 0.05 3 1012 429 92 TYR CD2 C 132.792 0.05 3 1013 429 92 TYR CE1 C 118.200 0.05 3 1014 429 92 TYR CE2 C 118.200 0.05 3 1015 429 92 TYR N N 118.016 0.05 1 1016 430 93 GLY H H 7.964 0.01 1 1017 430 93 GLY HA2 H 4.476 0.01 2 1018 430 93 GLY HA3 H 4.392 0.01 2 1019 430 93 GLY C C 174.526 0.05 1 1020 430 93 GLY CA C 44.623 0.05 1 1021 430 93 GLY N N 106.417 0.05 1 1022 431 94 GLY H H 8.644 0.01 1 1023 431 94 GLY HA2 H 3.971 0.01 2 1024 431 94 GLY HA3 H 3.865 0.01 2 1025 431 94 GLY C C 173.879 0.05 1 1026 431 94 GLY CA C 47.352 0.05 1 1027 431 94 GLY N N 108.225 0.05 1 1028 432 95 ASP H H 8.529 0.01 1 1029 432 95 ASP HA H 5.156 0.01 1 1030 432 95 ASP HB2 H 2.713 0.01 2 1031 432 95 ASP HB3 H 2.595 0.01 2 1032 432 95 ASP C C 178.804 0.05 1 1033 432 95 ASP CA C 52.476 0.05 1 1034 432 95 ASP CB C 40.650 0.05 1 1035 432 95 ASP N N 123.507 0.05 1 1036 433 96 LEU H H 7.943 0.01 1 1037 433 96 LEU HA H 3.875 0.01 1 1038 433 96 LEU HB2 H 1.119 0.01 2 1039 433 96 LEU HB3 H 2.098 0.01 2 1040 433 96 LEU HG H 1.721 0.01 1 1041 433 96 LEU HD1 H 0.721 0.01 2 1042 433 96 LEU HD2 H 0.619 0.01 2 1043 433 96 LEU C C 178.786 0.05 1 1044 433 96 LEU CA C 58.364 0.05 1 1045 433 96 LEU CB C 40.625 0.05 1 1046 433 96 LEU CG C 27.139 0.05 1 1047 433 96 LEU CD1 C 22.365 0.05 2 1048 433 96 LEU CD2 C 25.928 0.05 2 1049 433 96 LEU N N 123.877 0.05 1 1050 434 97 TRP H H 9.569 0.01 1 1051 434 97 TRP HA H 3.743 0.01 1 1052 434 97 TRP HB2 H 3.210 0.01 2 1053 434 97 TRP HB3 H 3.089 0.01 2 1054 434 97 TRP HD1 H 7.457 0.01 1 1055 434 97 TRP HE1 H 10.653 0.01 1 1056 434 97 TRP HE3 H 6.859 0.01 1 1057 434 97 TRP HZ2 H 7.460 0.01 1 1058 434 97 TRP HZ3 H 7.987 0.01 1 1059 434 97 TRP HH2 H 7.203 0.01 1 1060 434 97 TRP C C 176.005 0.05 1 1061 434 97 TRP CA C 58.282 0.05 1 1062 434 97 TRP CB C 26.561 0.05 1 1063 434 97 TRP CD1 C 126.700 0.05 1 1064 434 97 TRP CE3 C 121.747 0.05 1 1065 434 97 TRP CZ2 C 114.232 0.05 1 1066 434 97 TRP CZ3 C 121.767 0.05 1 1067 434 97 TRP CH2 C 124.068 0.05 1 1068 434 97 TRP N N 121.142 0.05 1 1069 434 97 TRP NE1 N 129.148 0.05 1 1070 435 98 LYS H H 6.523 0.01 1 1071 435 98 LYS HA H 3.098 0.01 1 1072 435 98 LYS HB2 H 1.431 0.01 2 1073 435 98 LYS HB3 H 1.400 0.01 2 1074 435 98 LYS HG2 H -0.181 0.01 2 1075 435 98 LYS HG3 H -0.331 0.01 2 1076 435 98 LYS HD2 H 1.244 0.01 2 1077 435 98 LYS HD3 H 1.259 0.01 2 1078 435 98 LYS HE2 H 2.734 0.01 2 1079 435 98 LYS HE3 H 2.746 0.01 2 1080 435 98 LYS C C 177.620 0.05 1 1081 435 98 LYS CA C 59.531 0.05 1 1082 435 98 LYS CB C 32.312 0.05 1 1083 435 98 LYS CG C 24.950 0.05 1 1084 435 98 LYS CD C 29.555 0.05 1 1085 435 98 LYS CE C 42.180 0.05 1 1086 435 98 LYS N N 116.880 0.05 1 1087 436 99 THR H H 7.388 0.01 1 1088 436 99 THR HA H 4.486 0.01 1 1089 436 99 THR HB H 4.152 0.01 1 1090 436 99 THR HG2 H 1.079 0.01 1 1091 436 99 THR C C 175.925 0.05 1 1092 436 99 THR CA C 61.840 0.05 1 1093 436 99 THR CB C 70.739 0.05 1 1094 436 99 THR CG2 C 21.964 0.05 1 1095 436 99 THR N N 104.550 0.05 1 1096 437 100 ARG H H 8.898 0.01 1 1097 437 100 ARG HA H 4.773 0.01 1 1098 437 100 ARG HB2 H 2.282 0.01 2 1099 437 100 ARG HB3 H 1.483 0.01 2 1100 437 100 ARG HG2 H 1.667 0.01 2 1101 437 100 ARG HG3 H 1.654 0.01 2 1102 437 100 ARG HD2 H 3.221 0.01 2 1103 437 100 ARG HD3 H 3.104 0.01 2 1104 437 100 ARG HE H 7.191 0.01 1 1105 437 100 ARG C C 176.257 0.05 1 1106 437 100 ARG CA C 54.778 0.05 1 1107 437 100 ARG CB C 30.959 0.05 1 1108 437 100 ARG CG C 26.333 0.05 1 1109 437 100 ARG CD C 44.373 0.05 1 1110 437 100 ARG N N 121.815 0.05 1 1111 437 100 ARG NE N 85.144 0.05 1 1112 438 101 GLY H H 7.197 0.01 1 1113 438 101 GLY HA2 H 4.337 0.01 2 1114 438 101 GLY HA3 H 4.226 0.01 2 1115 438 101 GLY C C 173.383 0.05 1 1116 438 101 GLY CA C 46.227 0.05 1 1117 438 101 GLY N N 104.767 0.05 1 1118 439 102 SER H H 8.524 0.01 1 1119 439 102 SER HA H 4.630 0.01 1 1120 439 102 SER HB2 H 4.731 0.01 2 1121 439 102 SER HB3 H 3.783 0.01 2 1122 439 102 SER CA C 57.381 0.05 1 1123 439 102 SER CB C 66.793 0.05 1 1124 439 102 SER N N 117.476 0.05 1 1125 440 103 HIS HA H 4.977 0.01 1 1126 440 103 HIS HB2 H 3.588 0.01 2 1127 440 103 HIS HB3 H 3.202 0.01 2 1128 440 103 HIS HD2 H 7.166 0.01 1 1129 440 103 HIS HE1 H 7.913 0.01 1 1130 440 103 HIS CA C 57.152 0.05 1 1131 440 103 HIS CB C 27.558 0.05 1 1132 440 103 HIS CD2 C 119.194 0.05 1 1133 440 103 HIS CE1 C 136.265 0.05 1 1134 441 104 GLY H H 8.820 0.01 1 1135 441 104 GLY HA2 H 3.187 0.01 2 1136 441 104 GLY HA3 H 4.376 0.01 2 1137 441 104 GLY CA C 45.104 0.05 1 1138 441 104 GLY N N 106.196 0.05 1 1139 442 105 CYS H H 7.733 0.01 1 1140 442 105 CYS HB2 H 4.100 0.01 2 1141 442 105 CYS HB3 H 3.378 0.01 2 1142 442 105 CYS C C 173.058 0.05 1 1143 442 105 CYS CA C 61.450 0.05 1 1144 442 105 CYS CB C 34.082 0.05 1 1145 442 105 CYS N N 118.021 0.05 1 1146 443 106 ILE H H 8.577 0.01 1 1147 443 106 ILE HA H 3.904 0.01 1 1148 443 106 ILE HB H 1.680 0.01 1 1149 443 106 ILE HG12 H 1.314 0.01 2 1150 443 106 ILE HG13 H 0.819 0.01 2 1151 443 106 ILE HG2 H 0.629 0.01 1 1152 443 106 ILE HD1 H 0.600 0.01 1 1153 443 106 ILE C C 174.114 0.05 1 1154 443 106 ILE CA C 61.577 0.05 1 1155 443 106 ILE CB C 38.126 0.05 1 1156 443 106 ILE CG1 C 28.137 0.05 1 1157 443 106 ILE CG2 C 18.022 0.05 1 1158 443 106 ILE CD1 C 13.261 0.05 1 1159 443 106 ILE N N 122.225 0.05 1 1160 444 107 ASN H H 8.906 0.01 1 1161 444 107 ASN HA H 3.986 0.01 1 1162 444 107 ASN HB2 H 3.476 0.01 2 1163 444 107 ASN HB3 H 3.372 0.01 2 1164 444 107 ASN HD21 H 5.674 0.01 1 1165 444 107 ASN HD22 H 7.516 0.01 1 1166 444 107 ASN C C 173.011 0.05 1 1167 444 107 ASN CA C 53.598 0.05 1 1168 444 107 ASN CB C 37.764 0.05 1 1169 444 107 ASN N N 127.446 0.05 1 1170 444 107 ASN ND2 N 107.221 0.05 1 1171 445 108 THR H H 8.156 0.01 1 1172 445 108 THR HA H 4.421 0.01 1 1173 445 108 THR HB H 3.404 0.01 1 1174 445 108 THR HG2 H 0.762 0.01 1 1175 445 108 THR CA C 59.885 0.05 1 1176 445 108 THR CB C 70.883 0.05 1 1177 445 108 THR CG2 C 20.585 0.05 1 1178 445 108 THR N N 120.492 0.05 1 1179 446 109 PRO HA H 4.416 0.01 1 1180 446 109 PRO HB2 H 1.996 0.01 2 1181 446 109 PRO HB3 H 1.333 0.01 2 1182 446 109 PRO HG2 H -0.113 0.01 2 1183 446 109 PRO HG3 H 1.383 0.01 2 1184 446 109 PRO HD2 H 3.055 0.01 2 1185 446 109 PRO HD3 H 2.942 0.01 2 1186 446 109 PRO CA C 60.885 0.05 1 1187 446 109 PRO CB C 31.264 0.05 1 1188 446 109 PRO CG C 26.176 0.05 1 1189 446 109 PRO CD C 51.565 0.05 1 1190 447 110 PRO HA H 3.996 0.01 1 1191 447 110 PRO HB2 H 2.115 0.01 2 1192 447 110 PRO HB3 H 2.643 0.01 2 1193 447 110 PRO HG2 H 2.361 0.01 2 1194 447 110 PRO HG3 H 1.814 0.01 2 1195 447 110 PRO HD2 H 3.916 0.01 2 1196 447 110 PRO HD3 H 3.821 0.01 2 1197 447 110 PRO C C 178.734 0.05 1 1198 447 110 PRO CA C 66.842 0.05 1 1199 447 110 PRO CB C 32.817 0.05 1 1200 447 110 PRO CG C 27.728 0.05 1 1201 447 110 PRO CD C 50.851 0.05 1 1202 448 111 SER H H 8.915 0.01 1 1203 448 111 SER HA H 3.891 0.01 1 1204 448 111 SER HB2 H 4.114 0.01 2 1205 448 111 SER HB3 H 3.889 0.01 2 1206 448 111 SER C C 176.738 0.05 1 1207 448 111 SER CA C 61.806 0.05 1 1208 448 111 SER CB C 61.562 0.05 1 1209 448 111 SER N N 112.912 0.05 1 1210 449 112 VAL H H 6.719 0.01 1 1211 449 112 VAL HA H 3.842 0.01 1 1212 449 112 VAL HB H 1.742 0.01 1 1213 449 112 VAL HG1 H 0.878 0.01 2 1214 449 112 VAL HG2 H 0.665 0.01 2 1215 449 112 VAL C C 177.440 0.05 1 1216 449 112 VAL CA C 64.269 0.05 1 1217 449 112 VAL CB C 31.822 0.05 1 1218 449 112 VAL CG1 C 21.386 0.05 2 1219 449 112 VAL CG2 C 20.817 0.05 2 1220 449 112 VAL N N 122.453 0.05 1 1221 450 113 MET H H 8.559 0.01 1 1222 450 113 MET HA H 4.078 0.01 1 1223 450 113 MET HB2 H 2.170 0.01 2 1224 450 113 MET HB3 H 1.384 0.01 2 1225 450 113 MET HG2 H 3.540 0.01 2 1226 450 113 MET HG3 H 2.173 0.01 2 1227 450 113 MET HE H 2.074 0.01 1 1228 450 113 MET C C 176.783 0.05 1 1229 450 113 MET CA C 56.883 0.05 1 1230 450 113 MET CB C 31.284 0.05 1 1231 450 113 MET CG C 33.722 0.05 1 1232 450 113 MET CE C 19.889 0.05 1 1233 450 113 MET N N 119.834 0.05 1 1234 451 114 LYS H H 7.493 0.01 1 1235 451 114 LYS HA H 2.842 0.01 1 1236 451 114 LYS HB2 H 1.799 0.01 2 1237 451 114 LYS HB3 H 1.765 0.01 2 1238 451 114 LYS HG2 H 1.349 0.01 2 1239 451 114 LYS HG3 H 1.139 0.01 2 1240 451 114 LYS HD2 H 1.713 0.01 2 1241 451 114 LYS HD3 H 1.694 0.01 2 1242 451 114 LYS HE3 H 2.987 0.01 1 1243 451 114 LYS C C 178.330 0.05 1 1244 451 114 LYS CA C 59.757 0.05 1 1245 451 114 LYS CB C 32.595 0.05 1 1246 451 114 LYS CG C 24.347 0.05 1 1247 451 114 LYS CD C 29.737 0.05 1 1248 451 114 LYS CE C 42.250 0.05 1 1249 451 114 LYS N N 117.056 0.05 1 1250 452 115 GLU H H 6.767 0.01 1 1251 452 115 GLU HA H 3.955 0.01 1 1252 452 115 GLU HB2 H 2.000 0.01 2 1253 452 115 GLU HB3 H 2.013 0.01 2 1254 452 115 GLU HG2 H 2.354 0.01 2 1255 452 115 GLU HG3 H 2.196 0.01 2 1256 452 115 GLU C C 178.999 0.05 1 1257 452 115 GLU CA C 58.485 0.05 1 1258 452 115 GLU CB C 29.604 0.05 1 1259 452 115 GLU CG C 35.996 0.05 1 1260 452 115 GLU N N 118.008 0.05 1 1261 453 116 LEU H H 8.639 0.01 1 1262 453 116 LEU HA H 3.552 0.01 1 1263 453 116 LEU HB2 H 1.212 0.01 2 1264 453 116 LEU HB3 H 1.766 0.01 2 1265 453 116 LEU HG H 1.139 0.01 1 1266 453 116 LEU HD1 H 0.375 0.01 2 1267 453 116 LEU HD2 H 0.606 0.01 2 1268 453 116 LEU C C 177.627 0.05 1 1269 453 116 LEU CA C 57.882 0.05 1 1270 453 116 LEU CB C 42.542 0.05 1 1271 453 116 LEU CG C 26.519 0.05 1 1272 453 116 LEU CD1 C 24.138 0.05 2 1273 453 116 LEU CD2 C 25.848 0.05 2 1274 453 116 LEU N N 121.014 0.05 1 1275 454 117 PHE H H 8.822 0.01 1 1276 454 117 PHE HA H 3.718 0.01 1 1277 454 117 PHE HB2 H 2.534 0.01 2 1278 454 117 PHE HB3 H 2.407 0.01 2 1279 454 117 PHE HD1 H 6.959 0.01 3 1280 454 117 PHE HD2 H 6.959 0.01 3 1281 454 117 PHE HE1 H 7.415 0.01 3 1282 454 117 PHE HE2 H 7.415 0.01 3 1283 454 117 PHE HZ H 7.167 0.01 1 1284 454 117 PHE C C 176.213 0.05 1 1285 454 117 PHE CA C 61.123 0.05 1 1286 454 117 PHE CB C 40.024 0.05 1 1287 454 117 PHE CD1 C 133.034 0.05 3 1288 454 117 PHE CD2 C 133.034 0.05 3 1289 454 117 PHE CE1 C 131.318 0.05 3 1290 454 117 PHE CE2 C 131.318 0.05 3 1291 454 117 PHE N N 117.935 0.05 1 1292 455 118 GLY H H 7.196 0.01 1 1293 455 118 GLY HA2 H 3.934 0.01 2 1294 455 118 GLY HA3 H 3.809 0.01 2 1295 455 118 GLY C C 174.905 0.05 1 1296 455 118 GLY CA C 46.257 0.05 1 1297 455 118 GLY N N 99.800 0.05 1 1298 456 119 MET H H 7.349 0.01 1 1299 456 119 MET HA H 4.454 0.01 1 1300 456 119 MET HB2 H 2.120 0.01 2 1301 456 119 MET HB3 H 1.970 0.01 2 1302 456 119 MET HG2 H 2.700 0.01 2 1303 456 119 MET HG3 H 2.560 0.01 2 1304 456 119 MET HE H 2.074 0.01 1 1305 456 119 MET C C 176.233 0.05 1 1306 456 119 MET CA C 56.958 0.05 1 1307 456 119 MET CB C 35.811 0.05 1 1308 456 119 MET CG C 31.660 0.05 1 1309 456 119 MET CE C 17.206 0.05 1 1310 456 119 MET N N 116.143 0.05 1 1311 457 120 VAL H H 7.327 0.01 1 1312 457 120 VAL HA H 3.696 0.01 1 1313 457 120 VAL HB H 1.456 0.01 1 1314 457 120 VAL HG1 H 0.199 0.01 2 1315 457 120 VAL HG2 H 0.581 0.01 2 1316 457 120 VAL C C 174.641 0.05 1 1317 457 120 VAL CA C 62.951 0.05 1 1318 457 120 VAL CB C 32.655 0.05 1 1319 457 120 VAL CG1 C 23.044 0.05 2 1320 457 120 VAL CG2 C 21.891 0.05 2 1321 457 120 VAL N N 120.096 0.05 1 1322 458 121 GLU H H 8.080 0.01 1 1323 458 121 GLU HA H 4.427 0.01 1 1324 458 121 GLU HB2 H 1.727 0.01 2 1325 458 121 GLU HB3 H 2.070 0.01 2 1326 458 121 GLU HG2 H 2.240 0.01 2 1327 458 121 GLU HG3 H 2.388 0.01 2 1328 458 121 GLU C C 178.582 0.05 1 1329 458 121 GLU CA C 54.330 0.05 1 1330 458 121 GLU CB C 31.471 0.05 1 1331 458 121 GLU CG C 36.146 0.05 1 1332 458 121 GLU N N 124.576 0.05 1 1333 459 122 LYS H H 9.204 0.01 1 1334 459 122 LYS HA H 3.689 0.01 1 1335 459 122 LYS HB2 H 1.676 0.01 2 1336 459 122 LYS HB3 H 1.689 0.01 2 1337 459 122 LYS HG2 H 1.389 0.01 2 1338 459 122 LYS HG3 H 1.054 0.01 2 1339 459 122 LYS HD2 H 1.805 0.01 2 1340 459 122 LYS HD3 H 1.788 0.01 2 1341 459 122 LYS HE2 H 3.096 0.01 2 1342 459 122 LYS HE3 H 3.010 0.01 2 1343 459 122 LYS C C 176.373 0.05 1 1344 459 122 LYS CA C 59.233 0.05 1 1345 459 122 LYS CB C 31.931 0.05 1 1346 459 122 LYS CG C 26.128 0.05 1 1347 459 122 LYS CD C 29.742 0.05 1 1348 459 122 LYS CE C 41.813 0.05 1 1349 459 122 LYS N N 124.827 0.05 1 1350 460 123 GLY H H 9.502 0.01 1 1351 460 123 GLY HA2 H 3.322 0.01 2 1352 460 123 GLY HA3 H 4.284 0.01 2 1353 460 123 GLY C C 173.994 0.05 1 1354 460 123 GLY CA C 44.414 0.05 1 1355 460 123 GLY N N 112.794 0.05 1 1356 461 124 THR H H 7.382 0.01 1 1357 461 124 THR HA H 4.446 0.01 1 1358 461 124 THR HB H 3.802 0.01 1 1359 461 124 THR HG2 H 1.568 0.01 1 1360 461 124 THR CA C 62.924 0.05 1 1361 461 124 THR CB C 70.815 0.05 1 1362 461 124 THR CG2 C 20.866 0.05 1 1363 461 124 THR N N 118.569 0.05 1 1364 462 125 PRO HA H 4.465 0.01 1 1365 462 125 PRO HB2 H 2.307 0.01 2 1366 462 125 PRO HB3 H 1.907 0.01 2 1367 462 125 PRO HG2 H 2.356 0.01 2 1368 462 125 PRO HG3 H 2.161 0.01 2 1369 462 125 PRO HD2 H 4.300 0.01 2 1370 462 125 PRO HD3 H 4.452 0.01 2 1371 462 125 PRO C C 174.999 0.05 1 1372 462 125 PRO CA C 62.988 0.05 1 1373 462 125 PRO CB C 33.058 0.05 1 1374 462 125 PRO CG C 28.216 0.05 1 1375 462 125 PRO CD C 52.302 0.05 1 1376 463 126 VAL H H 8.471 0.01 1 1377 463 126 VAL HA H 4.873 0.01 1 1378 463 126 VAL HB H 1.807 0.01 1 1379 463 126 VAL HG1 H 0.836 0.01 2 1380 463 126 VAL HG2 H 0.669 0.01 2 1381 463 126 VAL C C 173.521 0.05 1 1382 463 126 VAL CA C 60.717 0.05 1 1383 463 126 VAL CB C 34.533 0.05 1 1384 463 126 VAL CG1 C 21.207 0.05 2 1385 463 126 VAL CG2 C 20.699 0.05 2 1386 463 126 VAL N N 122.423 0.05 1 1387 464 127 LEU H H 9.587 0.01 1 1388 464 127 LEU HA H 5.021 0.01 1 1389 464 127 LEU HB2 H 1.839 0.01 2 1390 464 127 LEU HB3 H 1.872 0.01 2 1391 464 127 LEU HG H 1.734 0.01 1 1392 464 127 LEU HD1 H 0.800 0.01 2 1393 464 127 LEU HD2 H 0.823 0.01 2 1394 464 127 LEU C C 174.755 0.05 1 1395 464 127 LEU CA C 54.286 0.05 1 1396 464 127 LEU CB C 43.068 0.05 1 1397 464 127 LEU CG C 28.682 0.05 1 1398 464 127 LEU CD1 C 24.766 0.05 2 1399 464 127 LEU CD2 C 25.561 0.05 2 1400 464 127 LEU N N 130.005 0.05 1 1401 465 128 VAL H H 9.068 0.01 1 1402 465 128 VAL HA H 5.036 0.01 1 1403 465 128 VAL HB H 2.430 0.01 1 1404 465 128 VAL HG1 H 0.801 0.01 2 1405 465 128 VAL HG2 H 0.807 0.01 2 1406 465 128 VAL C C 174.903 0.05 1 1407 465 128 VAL CA C 61.129 0.05 1 1408 465 128 VAL CB C 33.453 0.05 1 1409 465 128 VAL CG1 C 20.484 0.05 2 1410 465 128 VAL CG2 C 22.242 0.05 2 1411 465 128 VAL N N 125.369 0.05 1 1412 466 129 PHE H H 8.813 0.01 1 1413 466 129 PHE HA H 4.789 0.01 1 1414 466 129 PHE HB2 H 3.171 0.01 2 1415 466 129 PHE HB3 H 2.980 0.01 2 1416 466 129 PHE HD1 H 7.177 0.01 3 1417 466 129 PHE HD2 H 7.177 0.01 3 1418 466 129 PHE HE1 H 7.244 0.01 3 1419 466 129 PHE HE2 H 7.244 0.01 3 1420 466 129 PHE HZ H 7.230 0.01 1 1421 466 129 PHE CA C 58.078 0.05 1 1422 466 129 PHE CB C 41.677 0.05 1 1423 466 129 PHE CD1 C 132.775 0.05 3 1424 466 129 PHE CD2 C 132.775 0.05 3 1425 466 129 PHE CE1 C 130.726 0.05 3 1426 466 129 PHE CE2 C 130.726 0.05 3 1427 466 129 PHE CZ C 129.074 0.05 1 1428 466 129 PHE N N 131.709 0.05 1 stop_ save_