data_18439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structures of BRD4 second bromodomain with NF-kB-K310ac peptide ; _BMRB_accession_number 18439 _BMRB_flat_file_name bmr18439.str _Entry_type original _Submission_date 2012-05-03 _Accession_date 2012-05-03 _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 Zhang Guangtao . . 2 Liu Ruijie . . 3 Zhong Yifei . . 4 Plotnikov Alexander N. . 5 Zhang Weijia . . 6 Rusinova Elena . . 7 Gerona-Nevarro Guillermo . . 8 Moshkina Natasha . . 9 Joshua Jennifer . . 10 Chuang Peter Y. . 11 Ohlmeyer Michael . . 12 He 'John Cijiang' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 748 "13C chemical shifts" 444 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-08 update BMRB 'update entry citation' 2012-06-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Down-regulation of NF-B transcriptional activity in HIV-associated kidney disease by BRD4 inhibition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22645123 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Guangtao . . 2 Liu Ruijie . . 3 Zhong Yifei . . 4 Plotnikov Alexander N. . 5 Zhang Weijia . . 6 Zeng Lei . . 7 Rusinova Elena . . 8 Gerona-Nevarro Guillermo . . 9 Moshkina Natasha . . 10 Joshua Jennifer . . 11 Chuang Peter Y. . 12 Ohlmeyer Michael . . 13 He 'John Cijiang' . . 14 Zhou Ming-Ming . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28840 _Page_last 28851 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BRD4 second bromodomain with NF-kB-K310ac peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NF-kB-K310ac peptide' $entity_1 'BRD4 second bromodomain' $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1663.968 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence RTYETFXSIMKKS loop_ _Residue_seq_code _Residue_label 1 ARG 2 THR 3 TYR 4 GLU 5 THR 6 PHE 7 ALY 8 SER 9 ILE 10 MET 11 LYS 12 LYS 13 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 14842.159 _Mol_thiol_state . _Details . _Residue_count 128 _Mol_residue_sequence ; KDVPDSQQHPAPEKSSKVSE QLKCCSGILKEMFAKKHAAY AWPFYKPVDVEALGLHDYCD IIKHPMDMSTIKSKLEAREY RDAQEFGADVRLMFSNCYKY NPPDHEVVAMARKLQDVFEM RFAKMPDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 333 LYS 2 334 ASP 3 335 VAL 4 336 PRO 5 337 ASP 6 338 SER 7 339 GLN 8 340 GLN 9 341 HIS 10 342 PRO 11 343 ALA 12 344 PRO 13 345 GLU 14 346 LYS 15 347 SER 16 348 SER 17 349 LYS 18 350 VAL 19 351 SER 20 352 GLU 21 353 GLN 22 354 LEU 23 355 LYS 24 356 CYS 25 357 CYS 26 358 SER 27 359 GLY 28 360 ILE 29 361 LEU 30 362 LYS 31 363 GLU 32 364 MET 33 365 PHE 34 366 ALA 35 367 LYS 36 368 LYS 37 369 HIS 38 370 ALA 39 371 ALA 40 372 TYR 41 373 ALA 42 374 TRP 43 375 PRO 44 376 PHE 45 377 TYR 46 378 LYS 47 379 PRO 48 380 VAL 49 381 ASP 50 382 VAL 51 383 GLU 52 384 ALA 53 385 LEU 54 386 GLY 55 387 LEU 56 388 HIS 57 389 ASP 58 390 TYR 59 391 CYS 60 392 ASP 61 393 ILE 62 394 ILE 63 395 LYS 64 396 HIS 65 397 PRO 66 398 MET 67 399 ASP 68 400 MET 69 401 SER 70 402 THR 71 403 ILE 72 404 LYS 73 405 SER 74 406 LYS 75 407 LEU 76 408 GLU 77 409 ALA 78 410 ARG 79 411 GLU 80 412 TYR 81 413 ARG 82 414 ASP 83 415 ALA 84 416 GLN 85 417 GLU 86 418 PHE 87 419 GLY 88 420 ALA 89 421 ASP 90 422 VAL 91 423 ARG 92 424 LEU 93 425 MET 94 426 PHE 95 427 SER 96 428 ASN 97 429 CYS 98 430 TYR 99 431 LYS 100 432 TYR 101 433 ASN 102 434 PRO 103 435 PRO 104 436 ASP 105 437 HIS 106 438 GLU 107 439 VAL 108 440 VAL 109 441 ALA 110 442 MET 111 443 ALA 112 444 ARG 113 445 LYS 114 446 LEU 115 447 GLN 116 448 ASP 117 449 VAL 118 450 PHE 119 451 GLU 120 452 MET 121 453 ARG 122 454 PHE 123 455 ALA 124 456 LYS 125 457 MET 126 458 PRO 127 459 ASP 128 460 GLU 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 15057 Bromodomain-containing_protein_4 82.81 114 100.00 100.00 2.39e-72 BMRB 19738 entity_2 100.00 128 100.00 100.00 4.37e-89 PDB 2I8N "Solution Structure Of The Second Bromodomain Of Brd4" 82.81 114 100.00 100.00 2.41e-72 PDB 2LSP "Solution Structures Of Brd4 Second Bromodomain With Nf-kb-k310ac Peptide" 100.00 128 100.00 100.00 4.37e-89 PDB 2MJV "Solution Structures Of Second Bromodomain Of Brd4 With Di-acetylated Twist Peptide" 100.00 128 100.00 100.00 4.37e-89 PDB 2OUO "Crystal Structure Of The Bromo Domain 2 In Human Bromodomain Containing Protein 4 (Brd4)" 100.00 130 100.00 100.00 3.08e-89 PDB 2YEM "Crystal Structure Of The Second Bromodomain Of Human Brd4 With The Inhibitor Gw841819x" 100.00 130 100.00 100.00 3.08e-89 PDB 3JVL "Crystal Structure Of Bromodomain 2 Of Mouse Brd4" 89.06 120 97.37 99.12 6.64e-77 PDB 3JVM "Crystal Structure Of Bromodomain 2 Of Mouse Brd4" 89.06 120 97.37 99.12 6.64e-77 PDB 4KV4 "Brd4 Bromodomain 2 In Complex With Acetylated Rel Peptide" 85.16 111 100.00 100.00 7.55e-75 REF XP_004761195 "PREDICTED: bromodomain-containing protein 4 isoform X3 [Mustela putorius furo]" 100.00 1222 99.22 99.22 1.93e-86 REF XP_006524755 "PREDICTED: bromodomain-containing protein 4 isoform X10 [Mus musculus]" 100.00 1253 97.66 99.22 7.63e-86 REF XP_006524756 "PREDICTED: bromodomain-containing protein 4 isoform X11 [Mus musculus]" 100.00 1252 97.66 99.22 7.60e-86 REF XP_008763395 "PREDICTED: bromodomain-containing protein 4 isoform X5 [Rattus norvegicus]" 100.00 1255 97.66 99.22 7.39e-86 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ALY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N(6)-ACETYLLYSINE _BMRB_code ALY _PDB_code ALY _Standard_residue_derivative . _Molecular_mass 188.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CG CG C . 0 . ? CH CH C . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HCA HCA H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? HXT HXT H . 0 . ? HZ HZ H . 0 . ? N N N . 0 . ? NZ NZ N . 0 . ? O O O . 0 . ? OH OH O . 0 . ? OXT OXT O . 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 OH CH ? ? SING CH CH3 ? ? SING CH NZ ? ? SING CH3 HH31 ? ? SING CH3 HH32 ? ? SING CH3 HH33 ? ? SING NZ CE ? ? SING NZ HZ ? ? SING CE CD ? ? SING CE HE3 ? ? SING CE HE2 ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB CA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CA N ? ? SING CA C ? ? SING CA HCA ? ? SING N H ? ? SING N H2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens . $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens BL21(DE3) 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_1 'chemical synthesis' . . . . . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 100 mM 'natural abundance' DTT 5 mM '[U-100% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 100 mM 'natural abundance' DTT 5 mM '[U-100% 2H]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.1 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 'chemical shift calculation' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 3.70F1 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.04 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_13C-Edited-15N/13C_filtered_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-Edited-15N/13C filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 100 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.79 internal direct . . . 1.000000000 water C 13 'methyl carbon' ppm 40 internal indirect . . . 0.251449530 water N 15 nitrogen ppm 118 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HN(CO)CACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NF-kB-K310ac peptide' _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 1 1 ARG HA H 4.0000 0.05 1 2 1 1 ARG HB3 H 1.8700 0.05 1 3 1 1 ARG HG2 H 1.5300 0.05 2 4 1 1 ARG HG3 H 1.5700 0.05 2 5 1 1 ARG HD3 H 3.2100 0.05 2 6 3 3 TYR HA H 4.6700 0.05 1 7 3 3 TYR HB2 H 2.9600 0.05 2 8 3 3 TYR HB3 H 3.1400 0.05 2 9 3 3 TYR HD1 H 7.1800 0.05 3 10 3 3 TYR HE1 H 6.8200 0.05 3 11 4 4 GLU H H 8.5600 0.05 1 12 4 4 GLU HG3 H 2.2100 0.05 2 13 5 5 THR H H 8.2970 0.05 1 14 5 5 THR HA H 4.3390 0.05 1 15 5 5 THR HB H 4.2370 0.05 1 16 5 5 THR HG2 H 1.2300 0.05 1 17 6 6 PHE H H 8.4100 0.05 1 18 6 6 PHE HA H 4.6870 0.05 1 19 6 6 PHE HB2 H 3.1360 0.05 2 20 6 6 PHE HB3 H 3.2100 0.05 2 21 6 6 PHE HD1 H 7.3400 0.05 3 22 6 6 PHE HE1 H 7.3100 0.05 3 23 6 6 PHE HZ H 7.2800 0.05 1 24 8 8 SER H H 8.3720 0.05 1 25 8 8 SER HA H 4.4700 0.05 1 26 8 8 SER HB3 H 3.9300 0.05 2 27 9 9 ILE H H 8.2100 0.05 1 28 9 9 ILE HA H 4.2500 0.05 1 29 9 9 ILE HB H 1.9200 0.05 1 30 9 9 ILE HG12 H 1.2600 0.05 1 31 9 9 ILE HG13 H 1.4900 0.05 1 32 9 9 ILE HG2 H 0.9740 0.05 1 33 9 9 ILE HD1 H 0.8800 0.05 1 34 10 10 MET H H 8.4400 0.05 1 35 10 10 MET HA H 4.5300 0.05 1 36 10 10 MET HB3 H 2.0800 0.05 2 37 10 10 MET HG2 H 2.5900 0.05 2 38 10 10 MET HG3 H 2.6600 0.05 2 39 10 10 MET HE H 2.0700 0.05 1 40 11 11 LYS H H 8.4380 0.05 1 41 11 11 LYS HA H 4.4000 0.05 1 42 11 11 LYS HB2 H 1.8400 0.05 2 43 11 11 LYS HB3 H 1.9100 0.05 2 44 11 11 LYS HG3 H 1.5100 0.05 2 45 11 11 LYS HD3 H 1.7700 0.05 2 46 12 12 LYS H H 8.2500 0.05 1 47 12 12 LYS HA H 4.3100 0.05 1 48 12 12 LYS HB2 H 1.7400 0.05 2 49 12 12 LYS HB3 H 1.8200 0.05 2 50 12 12 LYS HG3 H 1.3700 0.05 2 51 12 12 LYS HD3 H 1.5630 0.05 2 52 12 12 LYS HE3 H 3.2100 0.05 2 53 12 12 LYS HZ H 8.0700 0.05 1 54 13 13 SER H H 8.1540 0.05 1 55 13 13 SER HA H 4.3400 0.05 1 56 13 13 SER HB3 H 3.9200 0.05 2 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HN(CO)CACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'BRD4 second bromodomain' _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 1 333 1 LYS HA H 4.2840 0.05 1 2 333 1 LYS HB2 H 1.7360 0.05 2 3 333 1 LYS HB3 H 1.8050 0.05 2 4 333 1 LYS HG3 H 1.4310 0.05 2 5 333 1 LYS CA C 56.7100 0.5 1 6 333 1 LYS CB C 33.2700 0.5 1 7 334 2 ASP H H 8.2800 0.05 1 8 334 2 ASP HA H 4.5580 0.05 1 9 334 2 ASP HB2 H 2.5900 0.05 2 10 334 2 ASP HB3 H 2.6630 0.05 2 11 334 2 ASP CA C 54.2320 0.5 1 12 334 2 ASP CB C 41.3200 0.5 1 13 334 2 ASP N N 121.0560 0.5 1 14 335 3 VAL H H 7.9830 0.05 1 15 335 3 VAL HA H 4.4210 0.05 1 16 335 3 VAL HB H 2.0740 0.05 1 17 335 3 VAL HG1 H 0.9960 0.05 2 18 335 3 VAL HG2 H 0.9380 0.05 2 19 335 3 VAL CA C 59.7060 0.5 1 20 335 3 VAL CB C 32.6160 0.5 1 21 335 3 VAL CG1 C 21.1480 0.5 1 22 335 3 VAL CG2 C 20.2480 0.5 1 23 335 3 VAL N N 121.0850 0.5 1 24 336 4 PRO HA H 4.4050 0.05 1 25 336 4 PRO HB2 H 1.8960 0.05 2 26 336 4 PRO HB3 H 2.3060 0.05 2 27 336 4 PRO HG3 H 2.0300 0.05 2 28 336 4 PRO HD2 H 3.6630 0.05 2 29 336 4 PRO HD3 H 3.8620 0.05 2 30 336 4 PRO CA C 63.1840 0.5 1 31 336 4 PRO CB C 32.4150 0.5 1 32 336 4 PRO CD C 50.7570 0.5 1 33 337 5 ASP H H 8.4540 0.05 1 34 337 5 ASP HA H 4.5410 0.05 1 35 337 5 ASP HB2 H 2.6860 0.05 2 36 337 5 ASP HB3 H 2.6820 0.05 2 37 337 5 ASP CA C 54.9790 0.5 1 38 337 5 ASP CB C 40.5720 0.5 1 39 337 5 ASP N N 120.9080 0.5 1 40 338 6 SER H H 8.2510 0.05 1 41 338 6 SER HA H 4.3650 0.05 1 42 338 6 SER HB2 H 3.8620 0.05 2 43 338 6 SER HB3 H 3.9380 0.05 2 44 338 6 SER CA C 58.7500 0.5 1 45 338 6 SER CB C 63.4740 0.5 1 46 338 6 SER N N 115.8100 0.5 1 47 339 7 GLN HA H 4.3140 0.05 1 48 339 7 GLN HB2 H 1.9720 0.05 2 49 339 7 GLN HB3 H 2.1200 0.05 2 50 339 7 GLN HG3 H 2.3360 0.05 2 51 339 7 GLN CA C 55.7860 0.5 1 52 339 7 GLN CB C 29.3650 0.5 1 53 339 7 GLN CG C 33.8660 0.5 1 54 340 8 GLN H H 8.1710 0.05 1 55 340 8 GLN HA H 4.2540 0.05 1 56 340 8 GLN HB2 H 1.9510 0.05 2 57 340 8 GLN HB3 H 2.0880 0.05 2 58 340 8 GLN HG3 H 2.3050 0.05 2 59 340 8 GLN CA C 55.7240 0.5 1 60 340 8 GLN CB C 29.3650 0.5 1 61 340 8 GLN CG C 33.6170 0.5 1 62 340 8 GLN N N 120.5160 0.5 1 63 341 9 HIS H H 8.4160 0.05 1 64 341 9 HIS HA H 4.8960 0.05 1 65 341 9 HIS HB2 H 3.0200 0.05 2 66 341 9 HIS HB3 H 3.1100 0.05 2 67 341 9 HIS HD2 H 7.0250 0.05 1 68 341 9 HIS CA C 53.9480 0.5 1 69 341 9 HIS CB C 30.2400 0.5 1 70 341 9 HIS CD2 C 120.0020 0.5 1 71 341 9 HIS N N 121.3510 0.5 1 72 342 10 PRO HA H 4.4310 0.05 1 73 342 10 PRO HB2 H 1.9070 0.05 2 74 342 10 PRO HB3 H 2.2810 0.05 2 75 342 10 PRO HG3 H 2.0050 0.05 2 76 342 10 PRO HD2 H 3.5560 0.05 2 77 342 10 PRO HD3 H 3.6940 0.05 2 78 342 10 PRO CA C 62.9470 0.5 1 79 342 10 PRO CB C 32.1260 0.5 1 80 342 10 PRO CG C 27.1610 0.5 1 81 342 10 PRO CD C 50.5510 0.5 1 82 343 11 ALA H H 8.5440 0.05 1 83 343 11 ALA HA H 4.6080 0.05 1 84 343 11 ALA HB H 1.3900 0.05 1 85 343 11 ALA CA C 50.4960 0.5 1 86 343 11 ALA CB C 17.9680 0.5 1 87 343 11 ALA N N 126.1290 0.5 1 88 344 12 PRO HA H 4.4090 0.05 1 89 344 12 PRO HB2 H 1.9320 0.05 2 90 344 12 PRO HB3 H 2.3200 0.05 2 91 344 12 PRO HG3 H 2.0520 0.05 2 92 344 12 PRO HD2 H 3.6830 0.05 2 93 344 12 PRO HD3 H 3.8390 0.05 2 94 344 12 PRO CA C 63.0220 0.5 1 95 344 12 PRO CB C 32.1420 0.5 1 96 344 12 PRO CG C 27.3860 0.5 1 97 344 12 PRO CD C 50.5830 0.5 1 98 345 13 GLU H H 8.6260 0.05 1 99 345 13 GLU HA H 4.2460 0.05 1 100 345 13 GLU HB2 H 1.9630 0.05 2 101 345 13 GLU HB3 H 2.0420 0.05 2 102 345 13 GLU HG2 H 2.2960 0.05 2 103 345 13 GLU HG3 H 2.3120 0.05 2 104 345 13 GLU CA C 56.7160 0.5 1 105 345 13 GLU CB C 29.9670 0.5 1 106 345 13 GLU CG C 36.0790 0.5 1 107 345 13 GLU N N 121.3290 0.5 1 108 346 14 LYS H H 8.4120 0.05 1 109 346 14 LYS HA H 4.3450 0.05 1 110 346 14 LYS HB2 H 1.8110 0.05 2 111 346 14 LYS HB3 H 1.8920 0.05 2 112 346 14 LYS HG3 H 1.4840 0.05 2 113 346 14 LYS HD3 H 1.7230 0.05 2 114 346 14 LYS HE3 H 3.0210 0.05 2 115 346 14 LYS C C 8.5090 0.5 1 116 346 14 LYS CA C 56.4710 0.5 1 117 346 14 LYS CB C 32.8650 0.5 1 118 346 14 LYS CG C 24.9120 0.5 1 119 346 14 LYS CD C 28.8970 0.5 1 120 346 14 LYS CE C 41.5600 0.5 1 121 346 14 LYS N N 122.6810 0.5 1 122 347 15 SER HA H 4.4910 0.05 1 123 347 15 SER HB2 H 3.9250 0.05 2 124 347 15 SER HB3 H 4.0070 0.05 2 125 347 15 SER C C 8.4490 0.5 1 126 347 15 SER CA C 58.4620 0.5 1 127 347 15 SER CB C 63.6620 0.5 1 128 347 15 SER N N 117.1190 0.5 1 129 348 16 SER HA H 4.2650 0.05 1 130 348 16 SER HB2 H 3.8900 0.05 2 131 348 16 SER HB3 H 4.0300 0.05 2 132 348 16 SER CA C 58.4500 0.5 1 133 348 16 SER CB C 63.6000 0.5 1 134 348 16 SER N N 123.4710 0.5 1 135 349 17 LYS HA H 4.2700 0.05 1 136 349 17 LYS HB3 H 1.8660 0.05 2 137 349 17 LYS HG2 H 1.4160 0.05 2 138 349 17 LYS HG3 H 1.4850 0.05 2 139 349 17 LYS HD3 H 1.6820 0.05 2 140 349 17 LYS HE3 H 2.9940 0.05 2 141 349 17 LYS CA C 57.6990 0.5 1 142 349 17 LYS CB C 32.6560 0.5 1 143 349 17 LYS CG C 24.6990 0.5 1 144 349 17 LYS CD C 28.9900 0.5 1 145 349 17 LYS CE C 41.6230 0.5 1 146 350 18 VAL H H 8.0800 0.05 1 147 350 18 VAL HA H 4.0110 0.05 1 148 350 18 VAL HB H 2.0920 0.05 1 149 350 18 VAL HG1 H 1.0700 0.05 2 150 350 18 VAL HG2 H 1.0760 0.05 2 151 350 18 VAL CA C 64.1840 0.5 1 152 350 18 VAL CB C 32.3800 0.5 1 153 350 18 VAL CG1 C 21.7440 0.5 1 154 350 18 VAL CG2 C 21.6140 0.5 1 155 350 18 VAL N N 120.2500 0.5 1 156 351 19 SER H H 8.1720 0.05 1 157 351 19 SER HA H 4.2600 0.05 1 158 351 19 SER HB2 H 4.0170 0.05 2 159 351 19 SER HB3 H 4.1930 0.05 2 160 351 19 SER CA C 59.9570 0.5 1 161 351 19 SER CB C 62.9500 0.5 1 162 351 19 SER N N 117.8810 0.5 1 163 352 20 GLU H H 8.7320 0.05 1 164 352 20 GLU HA H 4.1090 0.05 1 165 352 20 GLU HB3 H 2.0990 0.05 2 166 352 20 GLU HG3 H 2.3840 0.05 2 167 352 20 GLU CA C 59.4600 0.5 1 168 352 20 GLU CB C 29.1370 0.5 1 169 352 20 GLU CG C 36.0970 0.5 1 170 352 20 GLU N N 122.9700 0.5 1 171 353 21 GLN H H 8.7010 0.05 1 172 353 21 GLN HA H 4.0960 0.05 1 173 353 21 GLN HB2 H 2.0940 0.05 2 174 353 21 GLN HB3 H 2.3320 0.05 2 175 353 21 GLN HG2 H 2.3980 0.05 2 176 353 21 GLN HG3 H 2.7350 0.05 2 177 353 21 GLN HE21 H 7.7330 0.05 2 178 353 21 GLN HE22 H 6.9750 0.05 2 179 353 21 GLN CA C 59.9470 0.5 1 180 353 21 GLN CB C 28.3950 0.5 1 181 353 21 GLN CG C 34.8520 0.5 1 182 353 21 GLN N N 119.7800 0.5 1 183 353 21 GLN NE2 N 111.5260 0.5 1 184 354 22 LEU H H 8.4160 0.05 1 185 354 22 LEU HA H 4.0370 0.05 1 186 354 22 LEU HB2 H 1.3730 0.05 2 187 354 22 LEU HB3 H 1.9640 0.05 2 188 354 22 LEU HG H 1.6250 0.05 1 189 354 22 LEU HD1 H 0.8700 0.05 2 190 354 22 LEU HD2 H 0.6530 0.05 2 191 354 22 LEU CA C 58.4640 0.5 1 192 354 22 LEU CB C 40.8110 0.5 1 193 354 22 LEU CG C 28.1410 0.5 1 194 354 22 LEU CD1 C 25.6890 0.5 1 195 354 22 LEU CD2 C 21.9490 0.5 1 196 354 22 LEU N N 121.4190 0.5 1 197 355 23 LYS H H 8.1320 0.05 1 198 355 23 LYS HA H 4.0750 0.05 1 199 355 23 LYS HB3 H 2.0000 0.05 2 200 355 23 LYS HG2 H 1.6030 0.05 2 201 355 23 LYS HG3 H 1.3870 0.05 2 202 355 23 LYS HD3 H 1.7110 0.05 2 203 355 23 LYS HE3 H 2.9250 0.05 2 204 355 23 LYS CA C 59.9420 0.5 1 205 355 23 LYS CB C 32.1280 0.5 1 206 355 23 LYS CG C 25.3880 0.5 1 207 355 23 LYS CD C 29.2010 0.5 1 208 355 23 LYS CE C 41.7770 0.5 1 209 355 23 LYS N N 123.3310 0.5 1 210 356 24 CYS H H 8.0360 0.05 1 211 356 24 CYS HA H 4.2170 0.05 1 212 356 24 CYS HB2 H 3.1280 0.05 2 213 356 24 CYS HB3 H 3.2490 0.05 2 214 356 24 CYS CA C 62.4910 0.5 1 215 356 24 CYS CB C 26.1330 0.5 1 216 356 24 CYS N N 121.1480 0.5 1 217 357 25 CYS H H 8.1320 0.05 1 218 357 25 CYS HA H 3.6680 0.05 1 219 357 25 CYS HB2 H 0.3520 0.05 2 220 357 25 CYS HB3 H 2.8710 0.05 2 221 357 25 CYS CA C 64.6690 0.5 1 222 357 25 CYS CB C 25.1380 0.5 1 223 357 25 CYS N N 119.2060 0.5 1 224 358 26 SER H H 7.8200 0.05 1 225 358 26 SER HA H 4.0700 0.05 1 226 358 26 SER HB2 H 4.0270 0.05 2 227 358 26 SER HB3 H 4.1870 0.05 2 228 358 26 SER CA C 61.9350 0.5 1 229 358 26 SER CB C 62.9000 0.5 1 230 358 26 SER N N 114.4810 0.5 1 231 359 27 GLY H H 7.8200 0.05 1 232 359 27 GLY HA2 H 3.9710 0.05 2 233 359 27 GLY HA3 H 4.1690 0.05 2 234 359 27 GLY CA C 47.0280 0.5 1 235 359 27 GLY N N 108.8700 0.5 1 236 360 28 ILE H H 8.2720 0.05 1 237 360 28 ILE HA H 3.8410 0.05 1 238 360 28 ILE HB H 2.2850 0.05 1 239 360 28 ILE HG12 H 0.9230 0.05 1 240 360 28 ILE HG13 H 2.2110 0.05 1 241 360 28 ILE HG2 H 1.2990 0.05 1 242 360 28 ILE HD1 H 1.0170 0.05 1 243 360 28 ILE CA C 65.9100 0.5 1 244 360 28 ILE CB C 38.3250 0.5 1 245 360 28 ILE CG1 C 29.1100 0.5 1 246 360 28 ILE CG2 C 17.6400 0.5 1 247 360 28 ILE CD1 C 14.4110 0.5 1 248 360 28 ILE N N 124.9560 0.5 1 249 361 29 LEU H H 8.2910 0.05 1 250 361 29 LEU HA H 4.4290 0.05 1 251 361 29 LEU HB2 H 1.6620 0.05 2 252 361 29 LEU HB3 H 2.2950 0.05 2 253 361 29 LEU HG H 2.1090 0.05 1 254 361 29 LEU HD1 H 1.2830 0.05 2 255 361 29 LEU HD2 H 1.1230 0.05 2 256 361 29 LEU CA C 57.7760 0.5 1 257 361 29 LEU CB C 42.1680 0.5 1 258 361 29 LEU CG C 27.3140 0.5 1 259 361 29 LEU CD1 C 26.1300 0.5 1 260 361 29 LEU CD2 C 23.8900 0.5 1 261 361 29 LEU N N 121.0630 0.5 1 262 362 30 LYS H H 8.3320 0.05 1 263 362 30 LYS HA H 4.1850 0.05 1 264 362 30 LYS HB3 H 2.0450 0.05 2 265 362 30 LYS HG2 H 1.4430 0.05 2 266 362 30 LYS HG3 H 1.6310 0.05 2 267 362 30 LYS HD3 H 1.7430 0.05 2 268 362 30 LYS HE3 H 2.9850 0.05 2 269 362 30 LYS CA C 59.9500 0.5 1 270 362 30 LYS CB C 32.6040 0.5 1 271 362 30 LYS CG C 25.6350 0.5 1 272 362 30 LYS CD C 29.3750 0.5 1 273 362 30 LYS CE C 41.7940 0.5 1 274 362 30 LYS N N 117.8270 0.5 1 275 363 31 GLU H H 7.9020 0.05 1 276 363 31 GLU HA H 4.3380 0.05 1 277 363 31 GLU HB3 H 2.2430 0.05 2 278 363 31 GLU HG3 H 2.3300 0.05 2 279 363 31 GLU CA C 58.9950 0.5 1 280 363 31 GLU CB C 28.1210 0.5 1 281 363 31 GLU CG C 35.8020 0.5 1 282 363 31 GLU N N 120.3320 0.5 1 283 364 32 MET H H 8.2910 0.05 1 284 364 32 MET HA H 3.8170 0.05 1 285 364 32 MET HB2 H 2.2600 0.05 2 286 364 32 MET HB3 H 2.3960 0.05 2 287 364 32 MET HG3 H 3.0620 0.05 2 288 364 32 MET HE H 1.8700 0.05 1 289 364 32 MET CA C 60.2010 0.5 1 290 364 32 MET CB C 34.3570 0.5 1 291 364 32 MET CG C 32.1000 0.5 1 292 364 32 MET CE C 15.6840 0.5 1 293 364 32 MET N N 118.1750 0.5 1 294 365 33 PHE H H 7.8190 0.05 1 295 365 33 PHE HA H 4.4140 0.05 1 296 365 33 PHE HB2 H 2.9300 0.05 2 297 365 33 PHE HB3 H 3.3430 0.05 2 298 365 33 PHE HD2 H 7.0720 0.05 3 299 365 33 PHE HE2 H 7.0050 0.05 3 300 365 33 PHE HZ H 7.0020 0.05 1 301 365 33 PHE CA C 60.2270 0.5 1 302 365 33 PHE CB C 41.0580 0.5 1 303 365 33 PHE CD2 C 132.9430 0.5 1 304 365 33 PHE CE2 C 130.7860 0.5 1 305 365 33 PHE CZ C 129.8950 0.5 1 306 365 33 PHE N N 116.9950 0.5 1 307 366 34 ALA H H 8.0570 0.05 1 308 366 34 ALA HA H 4.4440 0.05 1 309 366 34 ALA HB H 1.7940 0.05 1 310 366 34 ALA C C 9.1060 0.5 1 311 366 34 ALA CA C 53.0090 0.5 1 312 366 34 ALA CB C 20.4100 0.5 1 313 366 34 ALA N N 123.8640 0.5 1 314 367 35 LYS HA H 4.1320 0.05 1 315 367 35 LYS HB2 H 1.8600 0.05 2 316 367 35 LYS HB3 H 1.9500 0.05 2 317 367 35 LYS HG3 H 1.5450 0.05 2 318 367 35 LYS HD3 H 1.7290 0.05 2 319 367 35 LYS HE3 H 3.0040 0.05 2 320 367 35 LYS CA C 59.8110 0.5 1 321 367 35 LYS CB C 31.6920 0.5 1 322 367 35 LYS CG C 24.8700 0.5 1 323 367 35 LYS CD C 28.8600 0.5 1 324 367 35 LYS CE C 41.5000 0.5 1 325 367 35 LYS N N 124.7260 0.5 1 326 368 36 LYS H H 8.2630 0.05 1 327 368 36 LYS HA H 4.0820 0.05 1 328 368 36 LYS HB2 H 1.3230 0.05 2 329 368 36 LYS HB3 H 1.7680 0.05 2 330 368 36 LYS HG2 H 0.4600 0.05 2 331 368 36 LYS HG3 H 0.8840 0.05 2 332 368 36 LYS HD3 H 1.5990 0.05 2 333 368 36 LYS HE3 H 2.8900 0.05 2 334 368 36 LYS CA C 58.4660 0.5 1 335 368 36 LYS CB C 31.8170 0.5 1 336 368 36 LYS CG C 23.1080 0.5 1 337 368 36 LYS CD C 29.1490 0.5 1 338 368 36 LYS CE C 41.4460 0.5 1 339 368 36 LYS N N 116.6970 0.5 1 340 369 37 HIS H H 7.0540 0.05 1 341 369 37 HIS HA H 4.6070 0.05 1 342 369 37 HIS HB2 H 2.8540 0.05 2 343 369 37 HIS HB3 H 3.2700 0.05 2 344 369 37 HIS HD2 H 7.8900 0.05 1 345 369 37 HIS HE1 H 7.9700 0.05 1 346 369 37 HIS CA C 54.2390 0.5 1 347 369 37 HIS CB C 31.6030 0.5 1 348 369 37 HIS CD2 C 120.2180 0.5 1 349 369 37 HIS CE1 C 138.7200 0.5 1 350 369 37 HIS N N 115.8160 0.5 1 351 370 38 ALA H H 7.6410 0.05 1 352 370 38 ALA HA H 4.2190 0.05 1 353 370 38 ALA HB H 1.6460 0.05 1 354 370 38 ALA CA C 55.5200 0.5 1 355 370 38 ALA CB C 19.6170 0.5 1 356 370 38 ALA N N 122.3820 0.5 1 357 371 39 ALA H H 8.5160 0.05 1 358 371 39 ALA HA H 4.3950 0.05 1 359 371 39 ALA HB H 1.6080 0.05 1 360 371 39 ALA CA C 54.7390 0.5 1 361 371 39 ALA CB C 18.9230 0.5 1 362 371 39 ALA N N 116.9120 0.5 1 363 372 40 TYR H H 7.0140 0.05 1 364 372 40 TYR HA H 5.2360 0.05 1 365 372 40 TYR HB2 H 3.1060 0.05 2 366 372 40 TYR HB3 H 3.6660 0.05 2 367 372 40 TYR HD2 H 7.0250 0.05 3 368 372 40 TYR HE2 H 6.9540 0.05 3 369 372 40 TYR CA C 54.4760 0.5 1 370 372 40 TYR CB C 38.8150 0.5 1 371 372 40 TYR CD2 C 134.6680 0.5 1 372 372 40 TYR CE2 C 121.0210 0.5 1 373 372 40 TYR N N 129.6260 0.5 1 374 373 41 ALA H H 7.9340 0.05 1 375 373 41 ALA HA H 4.7400 0.05 1 376 373 41 ALA HB H 1.5140 0.05 1 377 373 41 ALA CA C 52.2570 0.5 1 378 373 41 ALA CB C 22.4270 0.5 1 379 373 41 ALA N N 119.5820 0.5 1 380 374 42 TRP H H 6.8670 0.05 1 381 374 42 TRP HA H 2.6480 0.05 1 382 374 42 TRP HB2 H 3.0060 0.05 2 383 374 42 TRP HB3 H 3.3400 0.05 2 384 374 42 TRP HD1 H 7.8300 0.05 1 385 374 42 TRP HE1 H 9.7070 0.05 1 386 374 42 TRP HE3 H 7.2500 0.05 1 387 374 42 TRP HZ2 H 7.4280 0.05 1 388 374 42 TRP HZ3 H 7.0790 0.05 1 389 374 42 TRP HH2 H 7.1300 0.05 1 390 374 42 TRP CA C 59.2100 0.5 1 391 374 42 TRP CB C 27.6350 0.5 1 392 374 42 TRP CD1 C 128.0470 0.5 1 393 374 42 TRP CE3 C 120.9010 0.5 1 394 374 42 TRP CZ2 C 113.9630 0.5 1 395 374 42 TRP CZ3 C 121.2940 0.5 1 396 374 42 TRP CH2 C 125.1780 0.5 1 397 374 42 TRP N N 114.6950 0.5 1 398 374 42 TRP NE1 N 129.7580 0.5 1 399 375 43 PRO HA H 3.6380 0.05 1 400 375 43 PRO HB2 H -0.3500 0.05 2 401 375 43 PRO HB3 H 1.3020 0.05 2 402 375 43 PRO HG2 H -0.7210 0.05 2 403 375 43 PRO HG3 H 1.0000 0.05 2 404 375 43 PRO HD2 H 1.6200 0.05 2 405 375 43 PRO HD3 H 2.4420 0.05 2 406 375 43 PRO CA C 64.6690 0.5 1 407 375 43 PRO CB C 30.1110 0.5 1 408 375 43 PRO CG C 27.6250 0.5 1 409 375 43 PRO CD C 50.0050 0.5 1 410 376 44 PHE H H 7.6350 0.05 1 411 376 44 PHE HA H 4.4730 0.05 1 412 376 44 PHE HB2 H 2.7900 0.05 2 413 376 44 PHE HB3 H 3.8190 0.05 2 414 376 44 PHE HD2 H 7.2290 0.05 3 415 376 44 PHE HE2 H 7.2610 0.05 3 416 376 44 PHE HZ H 7.5140 0.05 1 417 376 44 PHE CA C 57.2150 0.5 1 418 376 44 PHE CB C 38.3030 0.5 1 419 376 44 PHE CD2 C 132.2800 0.5 1 420 376 44 PHE CE2 C 130.3550 0.5 1 421 376 44 PHE CZ C 130.0310 0.5 1 422 376 44 PHE N N 113.4460 0.5 1 423 377 45 TYR H H 7.2790 0.05 1 424 377 45 TYR HA H 4.5280 0.05 1 425 377 45 TYR HB2 H 3.4390 0.05 2 426 377 45 TYR HB3 H 3.5190 0.05 2 427 377 45 TYR HD1 H 7.1760 0.05 3 428 377 45 TYR HE1 H 6.8010 0.05 3 429 377 45 TYR CA C 57.7260 0.5 1 430 377 45 TYR CB C 38.3170 0.5 1 431 377 45 TYR CD1 C 132.0420 0.5 1 432 377 45 TYR CE1 C 117.1110 0.5 1 433 377 45 TYR N N 117.6560 0.5 1 434 378 46 LYS H H 7.8550 0.05 1 435 378 46 LYS HA H 4.9920 0.05 1 436 378 46 LYS HB2 H 1.6300 0.05 2 437 378 46 LYS HB3 H 1.9190 0.05 2 438 378 46 LYS HG2 H 1.5200 0.05 2 439 378 46 LYS HG3 H 1.5520 0.05 2 440 378 46 LYS HD2 H 1.7800 0.05 2 441 378 46 LYS HD3 H 1.8210 0.05 2 442 378 46 LYS HE3 H 3.0540 0.05 2 443 378 46 LYS CA C 53.2400 0.5 1 444 378 46 LYS CB C 33.8410 0.5 1 445 378 46 LYS CG C 24.9030 0.5 1 446 378 46 LYS CD C 29.1310 0.5 1 447 378 46 LYS CE C 41.7990 0.5 1 448 378 46 LYS N N 115.7340 0.5 1 449 379 47 PRO HA H 4.0800 0.05 1 450 379 47 PRO HB2 H 1.5640 0.05 2 451 379 47 PRO HB3 H 2.2480 0.05 2 452 379 47 PRO HG2 H 1.9670 0.05 2 453 379 47 PRO HG3 H 2.0900 0.05 2 454 379 47 PRO HD2 H 3.5140 0.05 2 455 379 47 PRO HD3 H 3.7390 0.05 2 456 379 47 PRO CA C 63.1740 0.5 1 457 379 47 PRO CB C 31.8350 0.5 1 458 379 47 PRO CG C 27.4060 0.5 1 459 379 47 PRO CD C 50.5050 0.5 1 460 380 48 VAL H H 8.5230 0.05 1 461 380 48 VAL HA H 3.3420 0.05 1 462 380 48 VAL HB H 1.3070 0.05 1 463 380 48 VAL HG1 H 0.7710 0.05 2 464 380 48 VAL HG2 H 0.0100 0.05 2 465 380 48 VAL CA C 63.9470 0.5 1 466 380 48 VAL CB C 31.8350 0.5 1 467 380 48 VAL CG1 C 22.4350 0.5 1 468 380 48 VAL CG2 C 21.1540 0.5 1 469 380 48 VAL N N 125.7540 0.5 1 470 381 49 ASP H H 8.3780 0.05 1 471 381 49 ASP HA H 4.6000 0.05 1 472 381 49 ASP HB2 H 2.4080 0.05 2 473 381 49 ASP HB3 H 3.0060 0.05 2 474 381 49 ASP CA C 52.0040 0.5 1 475 381 49 ASP CB C 39.3140 0.5 1 476 381 49 ASP N N 129.2550 0.5 1 477 382 50 VAL H H 7.6300 0.05 1 478 382 50 VAL HA H 3.3980 0.05 1 479 382 50 VAL HB H 2.2190 0.05 1 480 382 50 VAL HG1 H 0.8520 0.05 2 481 382 50 VAL HG2 H 0.9150 0.05 2 482 382 50 VAL CA C 65.6250 0.5 1 483 382 50 VAL CB C 31.3310 0.5 1 484 382 50 VAL CG1 C 22.4070 0.5 1 485 382 50 VAL CG2 C 20.1830 0.5 1 486 382 50 VAL N N 119.5050 0.5 1 487 383 51 GLU H H 8.2120 0.05 1 488 383 51 GLU HA H 4.1270 0.05 1 489 383 51 GLU HB3 H 2.0420 0.05 2 490 383 51 GLU HG2 H 2.2310 0.05 2 491 383 51 GLU HG3 H 2.3200 0.05 2 492 383 51 GLU CA C 58.7060 0.5 1 493 383 51 GLU CB C 29.6310 0.5 1 494 383 51 GLU CG C 36.3610 0.5 1 495 383 51 GLU N N 119.3560 0.5 1 496 384 52 ALA H H 7.7640 0.05 1 497 384 52 ALA HA H 4.0590 0.05 1 498 384 52 ALA HB H 1.3440 0.05 1 499 384 52 ALA C C 7.8640 0.5 1 500 384 52 ALA CA C 54.1100 0.5 1 501 384 52 ALA CB C 18.7010 0.5 1 502 384 52 ALA N N 123.2600 0.5 1 503 385 53 LEU HA H 4.3080 0.05 1 504 385 53 LEU HB3 H 1.5900 0.05 2 505 385 53 LEU HG H 1.8090 0.05 1 506 385 53 LEU HD1 H 0.8500 0.05 2 507 385 53 LEU HD2 H 0.9600 0.05 2 508 385 53 LEU C C 7.4800 0.5 1 509 385 53 LEU CA C 54.9160 0.5 1 510 385 53 LEU CB C 42.8400 0.5 1 511 385 53 LEU CG C 27.1500 0.5 1 512 385 53 LEU CD1 C 26.1040 0.5 1 513 385 53 LEU CD2 C 22.9350 0.5 1 514 385 53 LEU N N 113.5700 0.5 1 515 386 54 GLY HA2 H 3.7870 0.05 2 516 386 54 GLY HA3 H 3.9890 0.05 2 517 386 54 GLY C C 7.8980 0.5 1 518 386 54 GLY CA C 46.2850 0.5 1 519 386 54 GLY N N 109.5120 0.5 1 520 387 55 LEU H H 7.7900 0.05 1 521 387 55 LEU HA H 4.6500 0.05 1 522 387 55 LEU HB2 H 1.6100 0.05 2 523 387 55 LEU HB3 H 1.7000 0.05 2 524 387 55 LEU HG H 1.4490 0.05 1 525 387 55 LEU HD1 H 0.6310 0.05 2 526 387 55 LEU HD2 H 0.8650 0.05 2 527 387 55 LEU CA C 51.2530 0.5 1 528 387 55 LEU CB C 39.8090 0.5 1 529 387 55 LEU CG C 26.0330 0.5 1 530 387 55 LEU CD1 C 25.8670 0.5 1 531 387 55 LEU CD2 C 21.4030 0.5 1 532 387 55 LEU N N 119.8450 0.5 1 533 388 56 HIS H H 8.4180 0.05 1 534 388 56 HIS HA H 4.4080 0.05 1 535 388 56 HIS HB2 H 2.8300 0.05 2 536 388 56 HIS HB3 H 3.1730 0.05 2 537 388 56 HIS HD2 H 7.1000 0.05 1 538 388 56 HIS HE1 H 7.9510 0.05 1 539 388 56 HIS C C 8.3050 0.5 1 540 388 56 HIS CA C 58.4580 0.5 1 541 388 56 HIS CB C 30.1490 0.5 1 542 388 56 HIS CD2 C 119.3550 0.5 1 543 388 56 HIS CE1 C 138.4820 0.5 1 544 388 56 HIS N N 116.7730 0.5 1 545 389 57 ASP HA H 4.7300 0.05 1 546 389 57 ASP HB2 H 2.5600 0.05 2 547 389 57 ASP HB3 H 3.1000 0.05 2 548 389 57 ASP CA C 52.7030 0.5 1 549 389 57 ASP CB C 40.5500 0.5 1 550 389 57 ASP N N 116.1700 0.5 1 551 390 58 TYR H H 7.6930 0.05 1 552 390 58 TYR HA H 3.6680 0.05 1 553 390 58 TYR HB2 H 2.7360 0.05 2 554 390 58 TYR HB3 H 2.8900 0.05 2 555 390 58 TYR HD1 H 5.9810 0.05 3 556 390 58 TYR HE1 H 6.1100 0.05 3 557 390 58 TYR CA C 63.4310 0.5 1 558 390 58 TYR CB C 39.6850 0.5 1 559 390 58 TYR CE1 C 116.3350 0.5 1 560 390 58 TYR N N 123.8640 0.5 1 561 391 59 CYS H H 8.4990 0.05 1 562 391 59 CYS HA H 4.4000 0.05 1 563 391 59 CYS HB2 H 2.8470 0.05 2 564 391 59 CYS HB3 H 3.0950 0.05 2 565 391 59 CYS CA C 60.2020 0.5 1 566 391 59 CYS CB C 26.6700 0.5 1 567 391 59 CYS N N 112.7830 0.5 1 568 392 60 ASP H H 7.3910 0.05 1 569 392 60 ASP HA H 4.4140 0.05 1 570 392 60 ASP HB2 H 2.6870 0.05 2 571 392 60 ASP HB3 H 2.7720 0.05 2 572 392 60 ASP CA C 55.7280 0.5 1 573 392 60 ASP CB C 41.0580 0.5 1 574 392 60 ASP N N 118.5290 0.5 1 575 393 61 ILE H H 7.1470 0.05 1 576 393 61 ILE HA H 3.8790 0.05 1 577 393 61 ILE HB H 1.7140 0.05 1 578 393 61 ILE HG12 H 1.3410 0.05 1 579 393 61 ILE HG13 H 1.5930 0.05 1 580 393 61 ILE HG2 H 0.9370 0.05 1 581 393 61 ILE HD1 H 0.8510 0.05 1 582 393 61 ILE CA C 61.9380 0.5 1 583 393 61 ILE CB C 39.8490 0.5 1 584 393 61 ILE CG1 C 28.1550 0.5 1 585 393 61 ILE CG2 C 17.1340 0.5 1 586 393 61 ILE CD1 C 12.2330 0.5 1 587 393 61 ILE N N 118.9880 0.5 1 588 394 62 ILE H H 8.5070 0.05 1 589 394 62 ILE HA H 3.8750 0.05 1 590 394 62 ILE HB H 1.3600 0.05 1 591 394 62 ILE HG13 H 1.7220 0.05 1 592 394 62 ILE HG2 H 0.4260 0.05 1 593 394 62 ILE HD1 H 0.6800 0.05 1 594 394 62 ILE CA C 56.7120 0.5 1 595 394 62 ILE CB C 33.8290 0.5 1 596 394 62 ILE CG1 C 29.3570 0.5 1 597 394 62 ILE CG2 C 15.9280 0.5 1 598 394 62 ILE CD1 C 9.9890 0.5 1 599 394 62 ILE N N 122.2410 0.5 1 600 395 63 LYS H H 7.7820 0.05 1 601 395 63 LYS HA H 4.0120 0.05 1 602 395 63 LYS HB3 H 1.4520 0.05 2 603 395 63 LYS HG2 H 1.1840 0.05 2 604 395 63 LYS HG3 H 1.3040 0.05 2 605 395 63 LYS HD3 H 1.5200 0.05 2 606 395 63 LYS HE3 H 2.9450 0.05 2 607 395 63 LYS CA C 56.4790 0.5 1 608 395 63 LYS CB C 32.3340 0.5 1 609 395 63 LYS CG C 24.8770 0.5 1 610 395 63 LYS CD C 28.1210 0.5 1 611 395 63 LYS CE C 41.9670 0.5 1 612 395 63 LYS N N 123.7290 0.5 1 613 396 64 HIS H H 8.2610 0.05 1 614 396 64 HIS HA H 5.0590 0.05 1 615 396 64 HIS HB3 H 3.0980 0.05 2 616 396 64 HIS HD2 H 7.0200 0.05 1 617 396 64 HIS HE1 H 8.1760 0.05 1 618 396 64 HIS CA C 52.2520 0.5 1 619 396 64 HIS CB C 29.8900 0.5 1 620 396 64 HIS CD2 C 121.0780 0.5 1 621 396 64 HIS CE1 C 136.7410 0.5 1 622 396 64 HIS N N 116.6970 0.5 1 623 397 65 PRO HA H 4.0030 0.05 1 624 397 65 PRO HB2 H 1.9990 0.05 2 625 397 65 PRO HB3 H 2.2930 0.05 2 626 397 65 PRO HG2 H 1.9070 0.05 2 627 397 65 PRO HG3 H 2.1170 0.05 2 628 397 65 PRO HD2 H 3.3750 0.05 2 629 397 65 PRO HD3 H 3.6230 0.05 2 630 397 65 PRO CA C 63.1800 0.5 1 631 397 65 PRO CB C 32.0770 0.5 1 632 397 65 PRO CG C 27.4000 0.5 1 633 397 65 PRO CD C 50.2580 0.5 1 634 398 66 MET H H 8.2690 0.05 1 635 398 66 MET HA H 5.0530 0.05 1 636 398 66 MET HB2 H 1.1500 0.05 2 637 398 66 MET HB3 H 2.0500 0.05 2 638 398 66 MET HG2 H 1.9200 0.05 2 639 398 66 MET HG3 H 2.8510 0.05 2 640 398 66 MET HE H 1.9970 0.05 1 641 398 66 MET CA C 53.7390 0.5 1 642 398 66 MET CB C 31.8520 0.5 1 643 398 66 MET CG C 30.8570 0.5 1 644 398 66 MET CE C 14.0350 0.5 1 645 398 66 MET N N 119.1310 0.5 1 646 399 67 ASP H H 7.2140 0.05 1 647 399 67 ASP HA H 4.7720 0.05 1 648 399 67 ASP HB2 H 2.2260 0.05 2 649 399 67 ASP HB3 H 2.3660 0.05 2 650 399 67 ASP CA C 53.4870 0.5 1 651 399 67 ASP CB C 44.5340 0.5 1 652 399 67 ASP N N 119.9460 0.5 1 653 400 68 MET H H 8.9320 0.05 1 654 400 68 MET HA H 3.7170 0.05 1 655 400 68 MET HB3 H 2.0700 0.05 2 656 400 68 MET HG2 H 1.8500 0.05 2 657 400 68 MET HG3 H 2.4200 0.05 2 658 400 68 MET HE H 0.9340 0.05 1 659 400 68 MET CA C 60.6970 0.5 1 660 400 68 MET CB C 35.7870 0.5 1 661 400 68 MET CG C 32.1000 0.5 1 662 400 68 MET CE C 14.6870 0.5 1 663 400 68 MET N N 117.8830 0.5 1 664 401 69 SER H H 8.8140 0.05 1 665 401 69 SER HA H 4.5180 0.05 1 666 401 69 SER HB2 H 4.2560 0.05 2 667 401 69 SER HB3 H 4.4030 0.05 2 668 401 69 SER CA C 63.3880 0.5 1 669 401 69 SER CB C 62.1830 0.5 1 670 401 69 SER N N 119.6340 0.5 1 671 402 70 THR H H 8.4540 0.05 1 672 402 70 THR HA H 3.9240 0.05 1 673 402 70 THR HB H 4.2200 0.05 1 674 402 70 THR HG2 H 1.1560 0.05 1 675 402 70 THR CA C 67.1560 0.5 1 676 402 70 THR CB C 67.5970 0.5 1 677 402 70 THR CG2 C 21.9210 0.5 1 678 402 70 THR N N 107.4660 0.5 1 679 403 71 ILE H H 7.6580 0.05 1 680 403 71 ILE HA H 4.2020 0.05 1 681 403 71 ILE HB H 1.7450 0.05 1 682 403 71 ILE HG12 H 1.0310 0.05 1 683 403 71 ILE HG13 H 1.9260 0.05 1 684 403 71 ILE HG2 H 1.1220 0.05 1 685 403 71 ILE HD1 H 0.2490 0.05 1 686 403 71 ILE CA C 65.1670 0.5 1 687 403 71 ILE CB C 38.5540 0.5 1 688 403 71 ILE CG1 C 29.3650 0.5 1 689 403 71 ILE CG2 C 18.7140 0.5 1 690 403 71 ILE CD1 C 14.1650 0.5 1 691 403 71 ILE N N 123.1970 0.5 1 692 404 72 LYS H H 8.4610 0.05 1 693 404 72 LYS HA H 3.9190 0.05 1 694 404 72 LYS HB2 H 2.1140 0.05 2 695 404 72 LYS HB3 H 2.3200 0.05 2 696 404 72 LYS HG3 H 1.4110 0.05 2 697 404 72 LYS HD3 H 1.5220 0.05 2 698 404 72 LYS HE3 H 2.8380 0.05 2 699 404 72 LYS CA C 60.4470 0.5 1 700 404 72 LYS CB C 33.3600 0.5 1 701 404 72 LYS CG C 24.6500 0.5 1 702 404 72 LYS CD C 29.8800 0.5 1 703 404 72 LYS CE C 41.5700 0.5 1 704 404 72 LYS N N 120.5870 0.5 1 705 405 73 SER H H 8.2350 0.05 1 706 405 73 SER HA H 4.2450 0.05 1 707 405 73 SER HB2 H 4.0710 0.05 2 708 405 73 SER HB3 H 4.0480 0.05 2 709 405 73 SER CA C 61.9400 0.5 1 710 405 73 SER CB C 62.6030 0.5 1 711 405 73 SER N N 114.7040 0.5 1 712 406 74 LYS H H 8.3510 0.05 1 713 406 74 LYS HA H 3.8640 0.05 1 714 406 74 LYS HB2 H 0.8400 0.05 2 715 406 74 LYS HB3 H 1.9400 0.05 2 716 406 74 LYS HG2 H 1.0600 0.05 2 717 406 74 LYS HG3 H 1.8170 0.05 2 718 406 74 LYS HD2 H 1.4360 0.05 2 719 406 74 LYS HD3 H 1.6010 0.05 2 720 406 74 LYS HE2 H 2.3830 0.05 2 721 406 74 LYS HE3 H 2.5430 0.05 2 722 406 74 LYS CA C 60.4480 0.5 1 723 406 74 LYS CB C 32.0360 0.5 1 724 406 74 LYS CG C 26.1680 0.5 1 725 406 74 LYS CD C 28.8680 0.5 1 726 406 74 LYS CE C 41.3010 0.5 1 727 406 74 LYS N N 123.8540 0.5 1 728 407 75 LEU H H 8.7340 0.05 1 729 407 75 LEU HA H 4.4280 0.05 1 730 407 75 LEU HB2 H 1.9720 0.05 2 731 407 75 LEU HB3 H 2.1640 0.05 2 732 407 75 LEU HG H 1.9890 0.05 1 733 407 75 LEU HD1 H 1.0780 0.05 2 734 407 75 LEU HD2 H 0.9580 0.05 2 735 407 75 LEU CA C 58.1800 0.5 1 736 407 75 LEU CB C 42.8070 0.5 1 737 407 75 LEU CG C 27.3990 0.5 1 738 407 75 LEU CD1 C 25.9940 0.5 1 739 407 75 LEU CD2 C 25.1970 0.5 1 740 407 75 LEU N N 121.2630 0.5 1 741 408 76 GLU H H 8.6660 0.05 1 742 408 76 GLU HA H 4.0320 0.05 1 743 408 76 GLU HB2 H 2.0540 0.05 2 744 408 76 GLU HB3 H 2.1340 0.05 2 745 408 76 GLU HG2 H 2.3210 0.05 2 746 408 76 GLU HG3 H 2.6100 0.05 2 747 408 76 GLU CA C 59.2650 0.5 1 748 408 76 GLU CB C 29.0760 0.5 1 749 408 76 GLU CG C 36.8970 0.5 1 750 408 76 GLU N N 121.0540 0.5 1 751 409 77 ALA H H 7.8230 0.05 1 752 409 77 ALA HA H 4.3890 0.05 1 753 409 77 ALA HB H 1.4770 0.05 1 754 409 77 ALA CA C 51.7350 0.5 1 755 409 77 ALA CB C 18.8240 0.5 1 756 409 77 ALA N N 119.7250 0.5 1 757 410 78 ARG H H 7.8750 0.05 1 758 410 78 ARG HA H 4.2840 0.05 1 759 410 78 ARG HB2 H 1.9890 0.05 2 760 410 78 ARG HB3 H 2.1220 0.05 2 761 410 78 ARG HG3 H 1.5870 0.05 2 762 410 78 ARG HD2 H 3.2300 0.05 2 763 410 78 ARG HD3 H 3.2240 0.05 2 764 410 78 ARG CA C 56.7300 0.5 1 765 410 78 ARG CB C 25.9160 0.5 1 766 410 78 ARG CG C 27.5860 0.5 1 767 410 78 ARG CD C 43.4590 0.5 1 768 410 78 ARG N N 114.6920 0.5 1 769 411 79 GLU H H 8.4290 0.05 1 770 411 79 GLU HA H 4.0520 0.05 1 771 411 79 GLU HB2 H 1.3890 0.05 2 772 411 79 GLU HB3 H 1.8610 0.05 2 773 411 79 GLU HG2 H 2.0080 0.05 2 774 411 79 GLU HG3 H 2.1530 0.05 2 775 411 79 GLU CA C 57.7120 0.5 1 776 411 79 GLU CB C 30.1250 0.5 1 777 411 79 GLU CG C 37.1620 0.5 1 778 411 79 GLU N N 115.3660 0.5 1 779 412 80 TYR H H 7.2880 0.05 1 780 412 80 TYR HA H 4.9510 0.05 1 781 412 80 TYR HB2 H 2.9200 0.05 2 782 412 80 TYR HB3 H 3.1800 0.05 2 783 412 80 TYR HD1 H 7.0890 0.05 3 784 412 80 TYR HE1 H 7.0610 0.05 3 785 412 80 TYR CA C 56.9700 0.5 1 786 412 80 TYR CB C 38.5660 0.5 1 787 412 80 TYR CD1 C 131.8490 0.5 1 788 412 80 TYR CE1 C 118.4920 0.5 1 789 412 80 TYR N N 115.8150 0.5 1 790 413 81 ARG H H 9.5970 0.05 1 791 413 81 ARG HA H 4.0910 0.05 1 792 413 81 ARG HB3 H 1.8280 0.05 2 793 413 81 ARG HG2 H 1.7080 0.05 2 794 413 81 ARG HG3 H 1.8470 0.05 2 795 413 81 ARG HD3 H 3.2520 0.05 2 796 413 81 ARG CA C 57.4650 0.5 1 797 413 81 ARG CB C 30.8750 0.5 1 798 413 81 ARG CG C 27.7000 0.5 1 799 413 81 ARG CD C 43.0620 0.5 1 800 413 81 ARG N N 123.5650 0.5 1 801 414 82 ASP H H 7.4980 0.05 1 802 414 82 ASP HA H 4.4120 0.05 1 803 414 82 ASP HB2 H 3.0480 0.05 2 804 414 82 ASP HB3 H 3.2220 0.05 2 805 414 82 ASP CA C 52.5960 0.5 1 806 414 82 ASP CB C 42.2870 0.5 1 807 414 82 ASP N N 129.8430 0.5 1 808 415 83 ALA H H 9.0270 0.05 1 809 415 83 ALA HA H 4.3570 0.05 1 810 415 83 ALA HB H 1.3900 0.05 1 811 415 83 ALA CA C 54.4930 0.5 1 812 415 83 ALA CB C 19.9220 0.5 1 813 415 83 ALA N N 118.9140 0.5 1 814 416 84 GLN H H 8.4570 0.05 1 815 416 84 GLN HA H 4.2620 0.05 1 816 416 84 GLN HB2 H 2.2740 0.05 2 817 416 84 GLN HB3 H 2.3370 0.05 2 818 416 84 GLN HG3 H 2.5460 0.05 2 819 416 84 GLN HE21 H 7.7230 0.05 2 820 416 84 GLN HE22 H 6.9060 0.05 2 821 416 84 GLN CA C 59.2290 0.5 1 822 416 84 GLN CB C 27.1030 0.5 1 823 416 84 GLN CG C 34.0960 0.5 1 824 416 84 GLN N N 118.3250 0.5 1 825 416 84 GLN NE2 N 113.4660 0.5 1 826 417 85 GLU H H 8.3740 0.05 1 827 417 85 GLU HA H 4.0990 0.05 1 828 417 85 GLU HB3 H 2.3820 0.05 2 829 417 85 GLU HG2 H 2.3900 0.05 2 830 417 85 GLU HG3 H 2.8370 0.05 2 831 417 85 GLU CA C 59.5650 0.5 1 832 417 85 GLU CB C 30.8540 0.5 1 833 417 85 GLU CG C 37.3210 0.5 1 834 417 85 GLU N N 122.0160 0.5 1 835 418 86 PHE H H 6.8180 0.05 1 836 418 86 PHE HA H 3.1120 0.05 1 837 418 86 PHE HB2 H 2.2860 0.05 2 838 418 86 PHE HB3 H 3.1600 0.05 2 839 418 86 PHE HD1 H 7.1470 0.05 3 840 418 86 PHE HE1 H 7.0700 0.05 3 841 418 86 PHE HZ H 7.1750 0.05 1 842 418 86 PHE CA C 60.2020 0.5 1 843 418 86 PHE CB C 38.5190 0.5 1 844 418 86 PHE CD1 C 133.1590 0.5 1 845 418 86 PHE CE1 C 132.5000 0.5 1 846 418 86 PHE CZ C 130.1390 0.5 1 847 418 86 PHE N N 120.8280 0.5 1 848 419 87 GLY H H 8.8650 0.05 1 849 419 87 GLY HA2 H 2.9300 0.05 2 850 419 87 GLY HA3 H 3.5040 0.05 2 851 419 87 GLY CA C 47.0210 0.5 1 852 419 87 GLY N N 106.6310 0.5 1 853 420 88 ALA H H 7.9740 0.05 1 854 420 88 ALA HA H 4.0810 0.05 1 855 420 88 ALA HB H 1.4820 0.05 1 856 420 88 ALA CA C 54.7310 0.5 1 857 420 88 ALA CB C 17.6700 0.5 1 858 420 88 ALA N N 121.7220 0.5 1 859 421 89 ASP H H 7.1100 0.05 1 860 421 89 ASP HA H 4.6060 0.05 1 861 421 89 ASP HB2 H 2.5110 0.05 2 862 421 89 ASP HB3 H 2.6890 0.05 2 863 421 89 ASP CA C 56.7190 0.5 1 864 421 89 ASP CB C 39.5610 0.5 1 865 421 89 ASP N N 120.6860 0.5 1 866 422 90 VAL H H 7.2260 0.05 1 867 422 90 VAL HA H 2.6090 0.05 1 868 422 90 VAL HB H 0.7830 0.05 1 869 422 90 VAL HG1 H -0.6650 0.05 2 870 422 90 VAL HG2 H -0.2660 0.05 2 871 422 90 VAL CA C 66.4120 0.5 1 872 422 90 VAL CB C 30.8680 0.5 1 873 422 90 VAL CG1 C 21.1640 0.5 1 874 422 90 VAL CG2 C 20.9470 0.5 1 875 422 90 VAL N N 120.1180 0.5 1 876 423 91 ARG H H 8.0300 0.05 1 877 423 91 ARG HA H 3.7780 0.05 1 878 423 91 ARG HB2 H 1.5350 0.05 2 879 423 91 ARG HB3 H 1.7850 0.05 2 880 423 91 ARG HG2 H 1.6140 0.05 2 881 423 91 ARG HG3 H 1.8620 0.05 2 882 423 91 ARG HD3 H 3.0500 0.05 2 883 423 91 ARG CA C 60.6950 0.5 1 884 423 91 ARG CB C 29.8000 0.5 1 885 423 91 ARG CG C 29.3800 0.5 1 886 423 91 ARG CD C 43.0420 0.5 1 887 423 91 ARG N N 115.3860 0.5 1 888 424 92 LEU H H 7.8400 0.05 1 889 424 92 LEU HA H 4.0810 0.05 1 890 424 92 LEU HB2 H 2.0940 0.05 2 891 424 92 LEU HB3 H 1.5950 0.05 2 892 424 92 LEU HG H 1.3860 0.05 1 893 424 92 LEU HD1 H 0.8460 0.05 2 894 424 92 LEU HD2 H 0.9910 0.05 2 895 424 92 LEU CA C 57.7260 0.5 1 896 424 92 LEU CB C 42.2790 0.5 1 897 424 92 LEU CG C 27.3450 0.5 1 898 424 92 LEU CD1 C 25.8680 0.5 1 899 424 92 LEU CD2 C 22.9370 0.5 1 900 424 92 LEU N N 123.4900 0.5 1 901 425 93 MET H H 7.2620 0.05 1 902 425 93 MET HA H 3.5630 0.05 1 903 425 93 MET HB2 H 1.2130 0.05 2 904 425 93 MET HB3 H 2.1040 0.05 2 905 425 93 MET HG2 H 1.4290 0.05 2 906 425 93 MET HG3 H 2.4250 0.05 2 907 425 93 MET HE H 0.8490 0.05 1 908 425 93 MET CA C 59.6960 0.5 1 909 425 93 MET CB C 33.4860 0.5 1 910 425 93 MET CG C 30.6080 0.5 1 911 425 93 MET CE C 15.6830 0.5 1 912 425 93 MET N N 117.7260 0.5 1 913 426 94 PHE H H 6.9730 0.05 1 914 426 94 PHE HA H 3.8800 0.05 1 915 426 94 PHE HB2 H 2.6140 0.05 2 916 426 94 PHE HB3 H 2.8540 0.05 2 917 426 94 PHE HD1 H 6.5690 0.05 3 918 426 94 PHE HE1 H 6.3880 0.05 3 919 426 94 PHE HZ H 6.3000 0.05 1 920 426 94 PHE CA C 60.5710 0.5 1 921 426 94 PHE CB C 37.3000 0.5 1 922 426 94 PHE CD1 C 130.7860 0.5 1 923 426 94 PHE CE1 C 130.3550 0.5 1 924 426 94 PHE CZ C 127.3350 0.5 1 925 426 94 PHE N N 117.1530 0.5 1 926 427 95 SER H H 9.0700 0.05 1 927 427 95 SER HA H 4.0470 0.05 1 928 427 95 SER HB3 H 4.1500 0.05 2 929 427 95 SER CA C 60.2000 0.5 1 930 427 95 SER CB C 62.6000 0.5 1 931 427 95 SER N N 116.0770 0.5 1 932 428 96 ASN H H 8.8060 0.05 1 933 428 96 ASN HA H 4.3700 0.05 1 934 428 96 ASN HB2 H 2.5510 0.05 2 935 428 96 ASN HB3 H 2.9500 0.05 2 936 428 96 ASN CA C 54.6860 0.5 1 937 428 96 ASN CB C 38.0690 0.5 1 938 428 96 ASN N N 119.3140 0.5 1 939 429 97 CYS H H 6.9560 0.05 1 940 429 97 CYS HA H 4.2040 0.05 1 941 429 97 CYS HB2 H 3.0300 0.05 2 942 429 97 CYS HB3 H 3.1720 0.05 2 943 429 97 CYS CA C 62.1890 0.5 1 944 429 97 CYS CB C 25.8340 0.5 1 945 429 97 CYS N N 120.2450 0.5 1 946 430 98 TYR H H 7.9110 0.05 1 947 430 98 TYR HA H 4.1480 0.05 1 948 430 98 TYR HB2 H 3.0200 0.05 2 949 430 98 TYR HB3 H 3.4120 0.05 2 950 430 98 TYR HD1 H 7.0330 0.05 3 951 430 98 TYR HE1 H 6.9280 0.05 3 952 430 98 TYR C C 7.6080 0.5 1 953 430 98 TYR CA C 62.2000 0.5 1 954 430 98 TYR CB C 37.0740 0.5 1 955 430 98 TYR CD1 C 132.0800 0.5 1 956 430 98 TYR CE1 C 118.0610 0.5 1 957 430 98 TYR N N 117.9690 0.5 1 958 431 99 LYS H H 8.2600 0.05 1 959 431 99 LYS HA H 3.9770 0.05 1 960 431 99 LYS HB2 H 1.9000 0.05 2 961 431 99 LYS HB3 H 2.0300 0.05 2 962 431 99 LYS HG3 H 1.4110 0.05 2 963 431 99 LYS HD3 H 1.5800 0.05 2 964 431 99 LYS HE2 H 3.0100 0.05 2 965 431 99 LYS HE3 H 3.0700 0.05 2 966 431 99 LYS CA C 57.7000 0.5 1 967 431 99 LYS CB C 33.0500 0.5 1 968 431 99 LYS CG C 25.1300 0.5 1 969 431 99 LYS CD C 28.1200 0.5 1 970 431 99 LYS CE C 41.7800 0.5 1 971 431 99 LYS N N 116.7130 0.5 1 972 432 100 TYR HA H 4.0500 0.05 1 973 432 100 TYR HB2 H 2.8500 0.05 2 974 432 100 TYR HB3 H 2.9130 0.05 2 975 432 100 TYR HD2 H 6.8520 0.05 3 976 432 100 TYR HE2 H 6.7050 0.05 3 977 432 100 TYR CA C 62.2390 0.5 1 978 432 100 TYR CB C 40.3070 0.5 1 979 432 100 TYR CD2 C 132.8800 0.5 1 980 432 100 TYR CE2 C 118.2760 0.5 1 981 432 100 TYR N N 116.5370 0.5 1 982 433 101 ASN H H 7.3880 0.05 1 983 433 101 ASN HA H 4.7070 0.05 1 984 433 101 ASN HB2 H 2.1260 0.05 2 985 433 101 ASN HB3 H 2.6090 0.05 2 986 433 101 ASN CA C 51.9960 0.5 1 987 433 101 ASN CB C 40.7000 0.5 1 988 433 101 ASN N N 113.3740 0.5 1 989 434 102 PRO HA H 4.7820 0.05 1 990 434 102 PRO HB2 H 2.2740 0.05 2 991 434 102 PRO HB3 H 2.5070 0.05 2 992 434 102 PRO HG3 H 2.2610 0.05 2 993 434 102 PRO HD2 H 3.5700 0.05 2 994 434 102 PRO HD3 H 3.9700 0.05 2 995 434 102 PRO CA C 61.6970 0.5 1 996 434 102 PRO CB C 30.8000 0.5 1 997 434 102 PRO CG C 27.6550 0.5 1 998 434 102 PRO CD C 50.2600 0.5 1 999 435 103 PRO HA H 4.3830 0.05 1 1000 435 103 PRO HB2 H 2.0600 0.05 2 1001 435 103 PRO HB3 H 2.3870 0.05 2 1002 435 103 PRO HG2 H 2.0830 0.05 2 1003 435 103 PRO HG3 H 2.1500 0.05 2 1004 435 103 PRO HD3 H 3.7690 0.05 2 1005 435 103 PRO CA C 64.6630 0.5 1 1006 435 103 PRO CB C 31.6210 0.5 1 1007 435 103 PRO CG C 27.6550 0.5 1 1008 435 103 PRO CD C 50.5020 0.5 1 1009 436 104 ASP H H 8.2210 0.05 1 1010 436 104 ASP HA H 4.6240 0.05 1 1011 436 104 ASP HB2 H 2.6300 0.05 2 1012 436 104 ASP HB3 H 2.8730 0.05 2 1013 436 104 ASP CA C 52.5030 0.5 1 1014 436 104 ASP CB C 39.8270 0.5 1 1015 436 104 ASP N N 113.8920 0.5 1 1016 437 105 HIS H H 7.9290 0.05 1 1017 437 105 HIS HA H 4.2720 0.05 1 1018 437 105 HIS HB2 H 2.9920 0.05 2 1019 437 105 HIS HB3 H 3.2200 0.05 2 1020 437 105 HIS HD2 H 7.1710 0.05 1 1021 437 105 HIS HE1 H 7.7000 0.05 1 1022 437 105 HIS C C 9.4140 0.5 1 1023 437 105 HIS CA C 58.4590 0.5 1 1024 437 105 HIS CB C 32.8220 0.5 1 1025 437 105 HIS CD2 C 118.0610 0.5 1 1026 437 105 HIS CE1 C 137.8250 0.5 1 1027 437 105 HIS N N 122.6720 0.5 1 1028 438 106 GLU H H 9.1160 0.05 1 1029 438 106 GLU HA H 4.2200 0.05 1 1030 438 106 GLU HB2 H 2.0900 0.05 2 1031 438 106 GLU HB3 H 2.1700 0.05 2 1032 438 106 GLU HG3 H 2.4350 0.05 2 1033 438 106 GLU CA C 59.9670 0.5 1 1034 438 106 GLU CB C 29.6370 0.5 1 1035 438 106 GLU CG C 35.8490 0.5 1 1036 438 106 GLU N N 112.6350 0.5 1 1037 439 107 VAL H H 11.7000 0.05 1 1038 439 107 VAL HA H 4.2370 0.05 1 1039 439 107 VAL HB H 2.1320 0.05 1 1040 439 107 VAL HG1 H 0.9180 0.05 2 1041 439 107 VAL HG2 H 0.7570 0.05 2 1042 439 107 VAL CA C 65.1730 0.5 1 1043 439 107 VAL CB C 31.6030 0.5 1 1044 439 107 VAL CG1 C 23.1010 0.5 1 1045 439 107 VAL CG2 C 21.6810 0.5 1 1046 439 107 VAL N N 123.7200 0.5 1 1047 440 108 VAL H H 7.4140 0.05 1 1048 440 108 VAL HA H 3.9000 0.05 1 1049 440 108 VAL HB H 2.4610 0.05 1 1050 440 108 VAL HG1 H 1.2050 0.05 2 1051 440 108 VAL HG2 H 1.1460 0.05 2 1052 440 108 VAL CA C 66.6520 0.5 1 1053 440 108 VAL CB C 31.6060 0.5 1 1054 440 108 VAL CG1 C 25.4080 0.5 1 1055 440 108 VAL CG2 C 21.4060 0.5 1 1056 440 108 VAL N N 122.6740 0.5 1 1057 441 109 ALA H H 7.0750 0.05 1 1058 441 109 ALA HA H 4.1830 0.05 1 1059 441 109 ALA HB H 1.5600 0.05 1 1060 441 109 ALA CA C 55.1120 0.5 1 1061 441 109 ALA CB C 17.6490 0.5 1 1062 441 109 ALA N N 121.8680 0.5 1 1063 442 110 MET H H 7.9020 0.05 1 1064 442 110 MET HA H 4.0820 0.05 1 1065 442 110 MET HB2 H 3.0700 0.05 2 1066 442 110 MET HB3 H 3.3130 0.05 2 1067 442 110 MET HG2 H 2.6500 0.05 2 1068 442 110 MET HG3 H 3.0400 0.05 2 1069 442 110 MET HE H 2.2150 0.05 1 1070 442 110 MET CA C 60.4070 0.5 1 1071 442 110 MET CB C 32.0000 0.5 1 1072 442 110 MET CG C 33.4000 0.5 1 1073 442 110 MET CE C 18.6590 0.5 1 1074 442 110 MET N N 119.0620 0.5 1 1075 443 111 ALA H H 8.6090 0.05 1 1076 443 111 ALA HA H 3.7070 0.05 1 1077 443 111 ALA HB H 1.8230 0.05 1 1078 443 111 ALA CA C 55.2260 0.5 1 1079 443 111 ALA CB C 19.8170 0.5 1 1080 443 111 ALA N N 121.2770 0.5 1 1081 444 112 ARG H H 8.2540 0.05 1 1082 444 112 ARG HA H 3.8770 0.05 1 1083 444 112 ARG HB2 H 1.7400 0.05 2 1084 444 112 ARG HB3 H 1.8010 0.05 2 1085 444 112 ARG HG3 H 1.5800 0.05 2 1086 444 112 ARG HD2 H 2.9200 0.05 2 1087 444 112 ARG HD3 H 3.0500 0.05 2 1088 444 112 ARG CA C 59.2000 0.5 1 1089 444 112 ARG CB C 30.1000 0.5 1 1090 444 112 ARG CD C 42.2900 0.5 1 1091 444 112 ARG N N 115.7340 0.5 1 1092 445 113 LYS H H 7.3570 0.05 1 1093 445 113 LYS HA H 3.8410 0.05 1 1094 445 113 LYS HB2 H 0.9400 0.05 2 1095 445 113 LYS HB3 H 1.5190 0.05 2 1096 445 113 LYS HG2 H 0.8490 0.05 2 1097 445 113 LYS HG3 H 1.2940 0.05 2 1098 445 113 LYS HD2 H 1.0670 0.05 2 1099 445 113 LYS HD3 H 1.2950 0.05 2 1100 445 113 LYS HE3 H 2.6950 0.05 2 1101 445 113 LYS CA C 59.0380 0.5 1 1102 445 113 LYS CB C 32.1260 0.5 1 1103 445 113 LYS CG C 25.3970 0.5 1 1104 445 113 LYS CD C 29.1450 0.5 1 1105 445 113 LYS CE C 41.5790 0.5 1 1106 445 113 LYS N N 118.6290 0.5 1 1107 446 114 LEU H H 8.2430 0.05 1 1108 446 114 LEU HA H 4.2230 0.05 1 1109 446 114 LEU HB2 H 1.5400 0.05 2 1110 446 114 LEU HB3 H 2.0100 0.05 2 1111 446 114 LEU HG H 1.7780 0.05 1 1112 446 114 LEU HD1 H 1.0400 0.05 2 1113 446 114 LEU HD2 H 1.1210 0.05 2 1114 446 114 LEU CA C 56.9670 0.5 1 1115 446 114 LEU CB C 42.0500 0.5 1 1116 446 114 LEU CG C 27.1270 0.5 1 1117 446 114 LEU CD1 C 26.6280 0.5 1 1118 446 114 LEU CD2 C 22.9080 0.5 1 1119 446 114 LEU N N 120.9050 0.5 1 1120 447 115 GLN H H 9.2080 0.05 1 1121 447 115 GLN HA H 3.3350 0.05 1 1122 447 115 GLN HB2 H 0.0650 0.05 2 1123 447 115 GLN HB3 H 1.5400 0.05 2 1124 447 115 GLN HG2 H 2.0440 0.05 2 1125 447 115 GLN HG3 H 2.5210 0.05 2 1126 447 115 GLN C C 11.5700 0.5 1 1127 447 115 GLN CA C 59.9510 0.5 1 1128 447 115 GLN CB C 25.1400 0.5 1 1129 447 115 GLN CG C 34.8300 0.5 1 1130 447 115 GLN N N 122.0160 0.5 1 1131 448 116 ASP HA H 4.3040 0.05 1 1132 448 116 ASP HB2 H 2.4000 0.05 2 1133 448 116 ASP HB3 H 2.7900 0.05 2 1134 448 116 ASP CA C 57.7130 0.5 1 1135 448 116 ASP CB C 40.3000 0.5 1 1136 449 117 VAL H H 6.9770 0.05 1 1137 449 117 VAL HA H 3.5670 0.05 1 1138 449 117 VAL HB H 2.3730 0.05 1 1139 449 117 VAL HG1 H 1.0720 0.05 2 1140 449 117 VAL HG2 H 0.6000 0.05 2 1141 449 117 VAL CA C 66.1530 0.5 1 1142 449 117 VAL CB C 31.6200 0.5 1 1143 449 117 VAL CG1 C 22.1690 0.5 1 1144 449 117 VAL CG2 C 19.7030 0.5 1 1145 449 117 VAL N N 118.9880 0.5 1 1146 450 118 PHE H H 8.0940 0.05 1 1147 450 118 PHE HA H 3.9870 0.05 1 1148 450 118 PHE HB2 H 3.1250 0.05 2 1149 450 118 PHE HB3 H 3.4500 0.05 2 1150 450 118 PHE HD1 H 7.1400 0.05 3 1151 450 118 PHE HE1 H 6.9600 0.05 3 1152 450 118 PHE HZ H 5.8600 0.05 1 1153 450 118 PHE CA C 61.9410 0.5 1 1154 450 118 PHE CB C 38.8150 0.5 1 1155 450 118 PHE CD1 C 132.2640 0.5 1 1156 450 118 PHE CE1 C 130.7500 0.5 1 1157 450 118 PHE CZ C 129.7000 0.5 1 1158 450 118 PHE N N 118.1650 0.5 1 1159 451 119 GLU H H 9.6180 0.05 1 1160 451 119 GLU HA H 3.6520 0.05 1 1161 451 119 GLU HB3 H 2.1550 0.05 2 1162 451 119 GLU HG2 H 2.5380 0.05 2 1163 451 119 GLU HG3 H 2.8180 0.05 2 1164 451 119 GLU CA C 58.4580 0.5 1 1165 451 119 GLU CG C 36.1000 0.5 1 1166 451 119 GLU N N 117.8740 0.5 1 1167 452 120 MET HA H 4.7300 0.05 1 1168 452 120 MET HB3 H 2.2800 0.05 2 1169 452 120 MET HG2 H 2.1210 0.05 2 1170 452 120 MET HG3 H 2.5570 0.05 2 1171 452 120 MET HE H 2.0500 0.05 1 1172 452 120 MET CA C 57.2000 0.5 1 1173 452 120 MET CG C 31.8780 0.5 1 1174 452 120 MET CE C 17.0110 0.5 1 1175 453 121 ARG H H 7.3450 0.05 1 1176 453 121 ARG HA H 4.0800 0.05 1 1177 453 121 ARG HB3 H 1.8620 0.05 2 1178 453 121 ARG HG2 H 1.6800 0.05 2 1179 453 121 ARG HG3 H 1.9030 0.05 2 1180 453 121 ARG HD2 H 3.1350 0.05 2 1181 453 121 ARG HD3 H 3.2770 0.05 2 1182 453 121 ARG CA C 57.2710 0.5 1 1183 453 121 ARG CB C 30.8570 0.5 1 1184 453 121 ARG CG C 27.1350 0.5 1 1185 453 121 ARG CD C 41.6960 0.5 1 1186 453 121 ARG N N 115.9580 0.5 1 1187 454 122 PHE H H 9.2420 0.05 1 1188 454 122 PHE HA H 3.9400 0.05 1 1189 454 122 PHE HB2 H 2.1400 0.05 2 1190 454 122 PHE HB3 H 2.3490 0.05 2 1191 454 122 PHE HD1 H 7.1480 0.05 3 1192 454 122 PHE HE1 H 7.5270 0.05 3 1193 454 122 PHE HZ H 7.2960 0.05 1 1194 454 122 PHE CA C 60.6950 0.5 1 1195 454 122 PHE CB C 39.3160 0.5 1 1196 454 122 PHE CD1 C 132.2950 0.5 1 1197 454 122 PHE CE1 C 131.2170 0.5 1 1198 454 122 PHE CZ C 129.7080 0.5 1 1199 454 122 PHE N N 122.5100 0.5 1 1200 455 123 ALA H H 7.4570 0.05 1 1201 455 123 ALA HA H 4.0970 0.05 1 1202 455 123 ALA HB H 1.5470 0.05 1 1203 455 123 ALA CA C 53.7220 0.5 1 1204 455 123 ALA CB C 17.7190 0.5 1 1205 455 123 ALA N N 117.3640 0.5 1 1206 456 124 LYS H H 6.9970 0.05 1 1207 456 124 LYS HA H 4.3600 0.05 1 1208 456 124 LYS HB2 H 0.9240 0.05 2 1209 456 124 LYS HB3 H 2.2070 0.05 2 1210 456 124 LYS HG2 H 1.1500 0.05 2 1211 456 124 LYS HG3 H 1.2200 0.05 2 1212 456 124 LYS HE3 H 3.0100 0.05 2 1213 456 124 LYS CB C 29.1100 0.5 1 1214 456 124 LYS N N 114.6230 0.5 1 1215 457 125 MET H H 7.0200 0.05 1 1216 457 125 MET HA H 4.5510 0.05 1 1217 457 125 MET HB2 H 1.8030 0.05 2 1218 457 125 MET HB3 H 1.9230 0.05 2 1219 457 125 MET HG2 H 2.3680 0.05 2 1220 457 125 MET HG3 H 2.4730 0.05 2 1221 457 125 MET HE H 1.7060 0.05 1 1222 457 125 MET CA C 54.0140 0.5 1 1223 457 125 MET CB C 32.5910 0.5 1 1224 457 125 MET CG C 30.3630 0.5 1 1225 457 125 MET CE C 16.9100 0.5 1 1226 457 125 MET N N 121.9300 0.5 1 1227 458 126 PRO HA H 4.4100 0.05 1 1228 458 126 PRO HB2 H 1.9410 0.05 2 1229 458 126 PRO HB3 H 2.3240 0.05 2 1230 458 126 PRO HG2 H 1.9500 0.05 2 1231 458 126 PRO HG3 H 2.0190 0.05 2 1232 458 126 PRO HD2 H 3.7780 0.05 2 1233 458 126 PRO HD3 H 3.9360 0.05 2 1234 458 126 PRO CA C 63.0560 0.5 1 1235 458 126 PRO CB C 32.1090 0.5 1 1236 458 126 PRO CG C 27.2670 0.5 1 1237 458 126 PRO CD C 51.2490 0.5 1 1238 459 127 ASP H H 8.4190 0.05 1 1239 459 127 ASP HA H 4.5250 0.05 1 1240 459 127 ASP HB2 H 2.5260 0.05 2 1241 459 127 ASP HB3 H 2.7030 0.05 2 1242 459 127 ASP CA C 54.2420 0.5 1 1243 459 127 ASP CB C 41.5370 0.5 1 1244 459 127 ASP N N 121.3400 0.5 1 1245 460 128 GLU H H 7.8460 0.05 1 1246 460 128 GLU HA H 4.0930 0.05 1 1247 460 128 GLU HB2 H 1.8990 0.05 2 1248 460 128 GLU HB3 H 2.0300 0.05 2 1249 460 128 GLU HG3 H 2.1780 0.05 2 1250 460 128 GLU CA C 57.4680 0.5 1 1251 460 128 GLU CB C 31.2070 0.5 1 1252 460 128 GLU CG C 36.5880 0.5 1 1253 460 128 GLU N N 124.5480 0.5 1 stop_ save_