data_19738 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of second bromodomain of Brd4 with Di-acetylated Twist peptide ; _BMRB_accession_number 19738 _BMRB_flat_file_name bmr19738.str _Entry_type original _Submission_date 2014-01-16 _Accession_date 2014-01-16 _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 Zeng Lei . . 2 Zhou Ming-Ming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 754 "13C chemical shifts" 454 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-17 original author . stop_ _Original_release_date 2014-03-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Disrupting the Interaction of BRD4 with Diacetylated Twist Suppresses Tumorigenesis in Basal-like Breast Cancer' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24525235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shi Jian . . 2 Wang Yifan . . 3 Zeng Lei . . 4 Wu Yadi . . 5 Deng Jiong . . 6 Zhang Qiang . . 7 Lin Yiwei . . 8 Li Junlin . . 9 Kang Tiebang . . 10 Tao Min . . 11 Rusinova Elena . . 12 Zhang Guangtao . . 13 Wang Chi . . 14 Zhu Haining . . 15 Yao Jun . . 16 Zeng Yi-Xin . . 17 Evers B. Mark . 18 Zhou Ming-Ming . . 19 Zhou Binhua P. . stop_ _Journal_abbreviation 'Cancer Cell' _Journal_volume 25 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 210 _Page_last 225 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'second bromodomain of Brd4 with Di-acetylated Twist peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $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 1300.477 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence SPAQGXRGXKSA loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 ALA 4 GLN 5 GLY 6 ALY 7 ARG 8 GLY 9 ALY 10 LYS 11 SER 12 ALA 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 18439 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 OH OH O . 0 . ? CH CH C . 0 . ? CH3 CH3 C . 0 . ? NZ NZ N . 0 . ? CE CE C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? HZ HZ H . 0 . ? HE3 HE3 H . 0 . ? HE2 HE2 H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HCA HCA H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HXT HXT 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 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 . mM 'natural abundance' DTT 5 mM '[U-100% 2H]' 'sodium phosphate' 100 mM 'natural abundance' 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 $entity_1 . mM 'natural abundance' DTT 5 mM '[U-100% 2H]' 'sodium phosphate' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 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 'chemical shift calculation' processing 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 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_13C-edited_13C/15N-filtered_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited 13C/15N-filtered NOESY aromatic' _Sample_label $sample_1 save_ save_3D_13C-edited_13C/15N-filtered_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited 13C/15N-filtered NOESY aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 40 internal direct . . . 1 water H 1 protons ppm 4.75 internal direct . . . 1 water N 15 protons ppm 118 internal direct . . . 1 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 HN(CO)CACB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 13C-edited 13C/15N-filtered NOESY aromatic' '3D 13C-edited 13C/15N-filtered NOESY aliphatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 SER HA H 4.4200 . 1 2 1 1 SER HB2 H 3.8930 . 2 3 1 1 SER HB3 H 3.9390 . 1 4 1 1 SER CB C 62.9800 . 1 5 2 2 PRO HA H 4.4870 . 1 6 2 2 PRO HB2 H 1.9400 . 2 7 2 2 PRO HB3 H 2.3500 . 2 8 2 2 PRO HG3 H 2.0400 . 2 9 2 2 PRO HD2 H 3.6660 . 2 10 2 2 PRO HD3 H 3.7840 . 2 11 2 2 PRO CA C 63.4500 . 1 12 2 2 PRO CB C 32.0800 . 1 13 2 2 PRO CG C 27.4700 . 1 14 2 2 PRO CD C 50.7100 . 1 15 3 3 ALA H H 8.5440 . 1 16 3 3 ALA HA H 4.2760 . 1 17 3 3 ALA HB H 1.4010 . 1 18 3 3 ALA CA C 52.6600 . 1 19 3 3 ALA CB C 18.9800 . 1 20 4 4 GLN H H 8.4520 . 1 21 4 4 GLN HA H 4.3150 . 1 22 4 4 GLN HB2 H 2.1200 . 2 23 4 4 GLN HB3 H 2.0300 . 2 24 4 4 GLN HG3 H 2.4000 . 2 25 4 4 GLN CB C 29.6000 . 1 26 4 4 GLN CG C 33.8600 . 1 27 5 5 GLY H H 8.4710 . 1 28 5 5 GLY HA3 H 3.9700 . 2 29 6 6 ALY H H 8.2070 . 1 30 6 6 ALY HA H 4.3180 . 1 31 6 6 ALY HB2 H 1.7440 . 2 32 6 6 ALY HB3 H 1.8350 . 2 33 6 6 ALY HG2 H 1.4200 . 2 34 6 6 ALY HG3 H 1.3660 . 2 35 6 6 ALY HD3 H 1.5250 . 2 36 6 6 ALY HE3 H 3.2100 . 2 37 6 6 ALY CG C 25.0200 . 1 38 6 6 ALY CD C 30.3100 . 1 39 7 7 ARG H H 8.5090 . 1 40 7 7 ARG HA H 4.3200 . 1 41 7 7 ARG HB2 H 1.8030 . 2 42 7 7 ARG HB3 H 1.8840 . 2 43 7 7 ARG HG3 H 1.6950 . 2 44 7 7 ARG HD3 H 3.2270 . 2 45 7 7 ARG CG C 29.0800 . 1 46 8 8 GLY HA3 H 3.9700 . 2 47 8 8 GLY CA C 45.1300 . 1 48 9 9 ALY H H 8.2700 . 1 49 9 9 ALY HA H 4.2830 . 1 50 9 9 ALY HB2 H 1.7370 . 2 51 9 9 ALY HB3 H 1.8370 . 2 52 9 9 ALY HG2 H 1.3660 . 2 53 9 9 ALY HG3 H 1.3800 . 2 54 9 9 ALY HD3 H 1.5100 . 2 55 9 9 ALY HE3 H 3.0890 . 2 56 9 9 ALY HZ1 H 8.0240 . 1 57 9 9 ALY HZ2 H 8.0240 . 1 58 9 9 ALY HZ3 H 8.0240 . 1 59 10 10 LYS H H 8.4930 . 1 60 10 10 LYS HA H 4.3790 . 1 61 10 10 LYS HB2 H 1.8000 . 2 62 10 10 LYS HB3 H 1.8720 . 2 63 10 10 LYS HG3 H 1.4660 . 2 64 10 10 LYS HD3 H 1.7060 . 2 65 10 10 LYS HE3 H 3.0100 . 2 66 10 10 LYS CA C 56.2400 . 1 67 10 10 LYS CG C 24.6700 . 1 68 10 10 LYS CD C 42.0400 . 1 69 11 11 SER H H 8.4480 . 1 70 11 11 SER HA H 4.4300 . 1 71 11 11 SER HB3 H 3.8780 . 2 72 11 11 SER CA C 58.3500 . 1 73 11 11 SER CB C 63.9300 . 1 74 12 12 ALA H H 8.1200 . 1 75 12 12 ALA HA H 4.1390 . 1 76 12 12 ALA HB H 1.3480 . 1 77 12 12 ALA CA C 53.9500 . 1 78 12 12 ALA CB C 20.0800 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HN(CO)CACB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 13C-edited 13C/15N-filtered NOESY aromatic' '3D 13C-edited 13C/15N-filtered NOESY aliphatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 . 1 2 333 1 LYS HB2 H 1.7360 . 2 3 333 1 LYS HB3 H 1.8050 . 2 4 333 1 LYS HG3 H 1.4310 . 2 5 333 1 LYS CA C 56.7100 . 1 6 333 1 LYS CB C 33.2700 . 1 7 334 2 ASP H H 8.2800 . 1 8 334 2 ASP HA H 4.5580 . 1 9 334 2 ASP HB2 H 2.5900 . 2 10 334 2 ASP HB3 H 2.6630 . 2 11 334 2 ASP CA C 54.2320 . 1 12 334 2 ASP CB C 41.3200 . 1 13 334 2 ASP N N 121.0560 . 1 14 335 3 VAL H H 7.9830 . 1 15 335 3 VAL HA H 4.4210 . 1 16 335 3 VAL HB H 2.0740 . 1 17 335 3 VAL HG1 H 0.9960 . 2 18 335 3 VAL HG2 H 0.9380 . 2 19 335 3 VAL CA C 59.7060 . 1 20 335 3 VAL CB C 32.6160 . 1 21 335 3 VAL CG1 C 21.1480 . 1 22 335 3 VAL CG2 C 20.2480 . 1 23 335 3 VAL N N 121.0850 . 1 24 336 4 PRO HA H 4.4050 . 1 25 336 4 PRO HB2 H 1.8960 . 2 26 336 4 PRO HB3 H 2.3060 . 2 27 336 4 PRO HG3 H 2.0300 . 2 28 336 4 PRO HD2 H 3.6630 . 2 29 336 4 PRO HD3 H 3.8620 . 2 30 336 4 PRO CA C 63.1840 . 1 31 336 4 PRO CB C 32.4150 . 1 32 336 4 PRO CD C 50.7570 . 1 33 337 5 ASP H H 8.4540 . 1 34 337 5 ASP HA H 4.5410 . 1 35 337 5 ASP HB2 H 2.6860 . 2 36 337 5 ASP HB3 H 2.6820 . 2 37 337 5 ASP CA C 54.9790 . 1 38 337 5 ASP CB C 40.5720 . 1 39 337 5 ASP N N 120.9080 . 1 40 338 6 SER H H 8.2510 . 1 41 338 6 SER HA H 4.3650 . 1 42 338 6 SER HB2 H 3.8620 . 2 43 338 6 SER HB3 H 3.9380 . 2 44 338 6 SER CA C 58.7500 . 1 45 338 6 SER CB C 63.4740 . 1 46 338 6 SER N N 115.8100 . 1 47 339 7 GLN HA H 4.3140 . 1 48 339 7 GLN HB2 H 1.9720 . 2 49 339 7 GLN HB3 H 2.1200 . 2 50 339 7 GLN HG3 H 2.3360 . 2 51 339 7 GLN CA C 55.7860 . 1 52 339 7 GLN CB C 29.3650 . 1 53 339 7 GLN CG C 33.8660 . 1 54 340 8 GLN H H 8.1710 . 1 55 340 8 GLN HA H 4.2540 . 1 56 340 8 GLN HB2 H 1.9510 . 2 57 340 8 GLN HB3 H 2.0880 . 2 58 340 8 GLN HG3 H 2.3050 . 2 59 340 8 GLN CA C 55.7240 . 1 60 340 8 GLN CB C 29.3650 . 1 61 340 8 GLN CG C 33.6170 . 1 62 340 8 GLN N N 120.5160 . 1 63 341 9 HIS H H 8.4160 . 1 64 341 9 HIS HA H 4.8960 . 1 65 341 9 HIS HB2 H 3.0200 . 2 66 341 9 HIS HB3 H 3.1100 . 2 67 341 9 HIS HD2 H 7.1250 . 1 68 341 9 HIS CA C 53.9480 . 1 69 341 9 HIS CB C 30.2400 . 1 70 341 9 HIS CD2 C 120.0020 . 1 71 341 9 HIS N N 121.3510 . 1 72 342 10 PRO HA H 4.4310 . 1 73 342 10 PRO HB2 H 1.9070 . 2 74 342 10 PRO HB3 H 2.2810 . 2 75 342 10 PRO HG3 H 2.0050 . 2 76 342 10 PRO HD2 H 3.5560 . 2 77 342 10 PRO HD3 H 3.7400 . 2 78 342 10 PRO CA C 62.9470 . 1 79 342 10 PRO CB C 32.1260 . 1 80 342 10 PRO CG C 27.1610 . 1 81 342 10 PRO CD C 50.5510 . 1 82 343 11 ALA H H 8.5440 . 1 83 343 11 ALA HA H 4.6080 . 1 84 343 11 ALA HB H 1.3900 . 1 85 343 11 ALA CA C 50.4960 . 1 86 343 11 ALA CB C 17.9680 . 1 87 343 11 ALA N N 126.1290 . 1 88 344 12 PRO HA H 4.4290 . 1 89 344 12 PRO HB2 H 1.9620 . 2 90 344 12 PRO HB3 H 2.3300 . 2 91 344 12 PRO HG3 H 2.0320 . 2 92 344 12 PRO HD2 H 3.6830 . 2 93 344 12 PRO HD3 H 3.8390 . 2 94 344 12 PRO CA C 63.0220 . 1 95 344 12 PRO CB C 32.1420 . 1 96 344 12 PRO CG C 27.3860 . 1 97 344 12 PRO CD C 50.5830 . 1 98 345 13 GLU H H 8.6260 . 1 99 345 13 GLU HA H 4.2460 . 1 100 345 13 GLU HB2 H 1.9630 . 2 101 345 13 GLU HB3 H 2.0420 . 2 102 345 13 GLU HG2 H 2.2960 . 2 103 345 13 GLU HG3 H 2.3120 . 2 104 345 13 GLU CA C 56.7160 . 1 105 345 13 GLU CB C 29.9670 . 1 106 345 13 GLU CG C 36.0790 . 1 107 345 13 GLU N N 121.3290 . 1 108 346 14 LYS H H 8.4120 . 1 109 346 14 LYS HA H 4.3450 . 1 110 346 14 LYS HB2 H 1.8110 . 2 111 346 14 LYS HB3 H 1.8920 . 2 112 346 14 LYS HG3 H 1.4840 . 2 113 346 14 LYS HD3 H 1.7230 . 2 114 346 14 LYS HE3 H 3.0210 . 2 115 346 14 LYS CA C 56.4710 . 1 116 346 14 LYS CB C 32.8650 . 1 117 346 14 LYS CG C 24.9120 . 1 118 346 14 LYS CD C 28.8970 . 1 119 346 14 LYS CE C 41.5600 . 1 120 346 14 LYS N N 122.6810 . 1 121 347 15 SER HA H 4.4910 . 1 122 347 15 SER HB2 H 3.9250 . 2 123 347 15 SER HB3 H 4.0070 . 2 124 347 15 SER CA C 58.4620 . 1 125 347 15 SER CB C 63.6620 . 1 126 347 15 SER N N 117.1190 . 1 127 348 16 SER HA H 4.5110 . 1 128 348 16 SER HB2 H 3.9100 . 2 129 348 16 SER HB3 H 4.0300 . 2 130 348 16 SER CA C 58.4500 . 1 131 348 16 SER CB C 63.6000 . 1 132 348 16 SER N N 123.4710 . 1 133 349 17 LYS H H 6.9700 . 1 134 349 17 LYS HA H 4.3300 . 1 135 349 17 LYS HB3 H 1.8660 . 2 136 349 17 LYS HG2 H 1.4160 . 2 137 349 17 LYS HG3 H 1.4850 . 2 138 349 17 LYS HD3 H 1.6820 . 2 139 349 17 LYS HE3 H 2.9940 . 2 140 349 17 LYS CA C 57.6990 . 1 141 349 17 LYS CB C 32.6560 . 1 142 349 17 LYS CG C 24.6990 . 1 143 349 17 LYS CD C 28.9900 . 1 144 349 17 LYS CE C 41.6230 . 1 145 349 17 LYS N N 119.4600 . 1 146 350 18 VAL H H 8.0800 . 1 147 350 18 VAL HA H 4.0110 . 1 148 350 18 VAL HB H 2.0920 . 1 149 350 18 VAL HG1 H 1.0700 . 2 150 350 18 VAL HG2 H 1.0760 . 2 151 350 18 VAL CA C 64.1840 . 1 152 350 18 VAL CB C 32.3800 . 1 153 350 18 VAL CG1 C 21.7440 . 1 154 350 18 VAL CG2 C 21.6140 . 1 155 350 18 VAL N N 120.2500 . 1 156 351 19 SER H H 8.1720 . 1 157 351 19 SER HA H 4.2600 . 1 158 351 19 SER HB2 H 4.0170 . 2 159 351 19 SER HB3 H 4.1930 . 2 160 351 19 SER CA C 59.9570 . 1 161 351 19 SER CB C 62.9500 . 1 162 351 19 SER N N 117.8810 . 1 163 352 20 GLU H H 8.7320 . 1 164 352 20 GLU HA H 4.1090 . 1 165 352 20 GLU HB3 H 2.0990 . 2 166 352 20 GLU HG3 H 2.3840 . 2 167 352 20 GLU CA C 59.4600 . 1 168 352 20 GLU CB C 29.1370 . 1 169 352 20 GLU CG C 36.0970 . 1 170 352 20 GLU N N 122.9700 . 1 171 353 21 GLN H H 8.7010 . 1 172 353 21 GLN HA H 4.0960 . 1 173 353 21 GLN HB2 H 2.0940 . 2 174 353 21 GLN HB3 H 2.3320 . 2 175 353 21 GLN HG2 H 2.3980 . 2 176 353 21 GLN HG3 H 2.7350 . 2 177 353 21 GLN HE21 H 7.7330 . 2 178 353 21 GLN HE22 H 6.9750 . 2 179 353 21 GLN CA C 59.9470 . 1 180 353 21 GLN CB C 28.3950 . 1 181 353 21 GLN CG C 34.8520 . 1 182 353 21 GLN N N 119.7800 . 1 183 353 21 GLN NE2 N 111.5260 . 1 184 354 22 LEU H H 8.4160 . 1 185 354 22 LEU HA H 4.0370 . 1 186 354 22 LEU HB2 H 1.3730 . 2 187 354 22 LEU HB3 H 1.9640 . 2 188 354 22 LEU HG H 1.6250 . 1 189 354 22 LEU HD1 H 0.8700 . 2 190 354 22 LEU HD2 H 0.6530 . 2 191 354 22 LEU CA C 58.4640 . 1 192 354 22 LEU CB C 40.8110 . 1 193 354 22 LEU CG C 28.1410 . 1 194 354 22 LEU CD1 C 25.6890 . 1 195 354 22 LEU CD2 C 21.9490 . 1 196 354 22 LEU N N 121.4190 . 1 197 355 23 LYS H H 8.1320 . 1 198 355 23 LYS HA H 4.0750 . 1 199 355 23 LYS HB3 H 2.0000 . 2 200 355 23 LYS HG2 H 1.6030 . 2 201 355 23 LYS HG3 H 1.4570 . 2 202 355 23 LYS HD3 H 1.7110 . 2 203 355 23 LYS HE3 H 2.9250 . 2 204 355 23 LYS CA C 59.9420 . 1 205 355 23 LYS CB C 32.1280 . 1 206 355 23 LYS CG C 25.3880 . 1 207 355 23 LYS CD C 29.2010 . 1 208 355 23 LYS CE C 41.7770 . 1 209 355 23 LYS N N 123.3310 . 1 210 356 24 CYS H H 8.0360 . 1 211 356 24 CYS HA H 4.2170 . 1 212 356 24 CYS HB2 H 3.1280 . 2 213 356 24 CYS HB3 H 3.2490 . 2 214 356 24 CYS CA C 62.4910 . 1 215 356 24 CYS CB C 26.1330 . 1 216 356 24 CYS N N 121.1480 . 1 217 357 25 CYS H H 8.1320 . 1 218 357 25 CYS HA H 3.6680 . 1 219 357 25 CYS HB2 H 0.3820 . 2 220 357 25 CYS HB3 H 2.8710 . 2 221 357 25 CYS CA C 64.6690 . 1 222 357 25 CYS CB C 25.1380 . 1 223 357 25 CYS N N 119.2060 . 1 224 358 26 SER H H 7.8200 . 1 225 358 26 SER HA H 4.0700 . 1 226 358 26 SER HB2 H 4.0270 . 2 227 358 26 SER HB3 H 4.1870 . 2 228 358 26 SER CA C 61.9350 . 1 229 358 26 SER CB C 62.9000 . 1 230 358 26 SER N N 114.4810 . 1 231 359 27 GLY H H 7.8200 . 1 232 359 27 GLY HA2 H 3.9710 . 2 233 359 27 GLY HA3 H 4.1690 . 2 234 359 27 GLY CA C 47.0280 . 1 235 359 27 GLY N N 108.8700 . 1 236 360 28 ILE H H 8.2720 . 1 237 360 28 ILE HA H 3.8410 . 1 238 360 28 ILE HB H 2.2850 . 1 239 360 28 ILE HG12 H 0.9230 . 1 240 360 28 ILE HG13 H 2.2110 . 1 241 360 28 ILE HG2 H 1.2990 . 1 242 360 28 ILE HD1 H 1.0170 . 1 243 360 28 ILE CA C 65.9100 . 1 244 360 28 ILE CB C 38.3250 . 1 245 360 28 ILE CG1 C 29.1100 . 1 246 360 28 ILE CG2 C 17.6400 . 1 247 360 28 ILE CD1 C 14.4110 . 1 248 360 28 ILE N N 124.9560 . 1 249 361 29 LEU H H 8.2910 . 1 250 361 29 LEU HA H 4.4290 . 1 251 361 29 LEU HB2 H 1.6620 . 2 252 361 29 LEU HB3 H 2.2950 . 2 253 361 29 LEU HG H 2.1090 . 1 254 361 29 LEU HD1 H 1.2830 . 2 255 361 29 LEU HD2 H 1.1230 . 2 256 361 29 LEU CA C 57.7760 . 1 257 361 29 LEU CB C 42.1680 . 1 258 361 29 LEU CG C 27.3140 . 1 259 361 29 LEU CD1 C 26.1300 . 1 260 361 29 LEU CD2 C 23.8900 . 1 261 361 29 LEU N N 121.0630 . 1 262 362 30 LYS H H 8.3320 . 1 263 362 30 LYS HA H 4.1850 . 1 264 362 30 LYS HB3 H 2.0450 . 2 265 362 30 LYS HG2 H 1.4430 . 2 266 362 30 LYS HG3 H 1.6310 . 2 267 362 30 LYS HD3 H 1.7430 . 2 268 362 30 LYS HE3 H 2.9850 . 2 269 362 30 LYS CA C 59.9500 . 1 270 362 30 LYS CB C 32.6040 . 1 271 362 30 LYS CG C 25.6350 . 1 272 362 30 LYS CD C 29.3750 . 1 273 362 30 LYS CE C 41.7940 . 1 274 362 30 LYS N N 117.8270 . 1 275 363 31 GLU H H 7.9020 . 1 276 363 31 GLU HA H 4.3380 . 1 277 363 31 GLU HB3 H 2.2430 . 2 278 363 31 GLU HG3 H 2.3300 . 2 279 363 31 GLU CA C 58.9950 . 1 280 363 31 GLU CB C 28.1210 . 1 281 363 31 GLU CG C 35.8020 . 1 282 363 31 GLU N N 120.3320 . 1 283 364 32 MET H H 8.2910 . 1 284 364 32 MET HA H 3.8170 . 1 285 364 32 MET HB2 H 2.2700 . 2 286 364 32 MET HB3 H 2.4160 . 2 287 364 32 MET HG3 H 3.0820 . 2 288 364 32 MET HE H 1.8700 . 1 289 364 32 MET CA C 60.2010 . 1 290 364 32 MET CB C 34.3570 . 1 291 364 32 MET CG C 32.1000 . 1 292 364 32 MET CE C 15.6840 . 1 293 364 32 MET N N 118.1750 . 1 294 365 33 PHE H H 7.8190 . 1 295 365 33 PHE HA H 4.4140 . 1 296 365 33 PHE HB2 H 2.9300 . 2 297 365 33 PHE HB3 H 3.3430 . 2 298 365 33 PHE HD2 H 7.0720 . 3 299 365 33 PHE HE2 H 7.0050 . 3 300 365 33 PHE HZ H 7.0020 . 1 301 365 33 PHE CA C 60.2270 . 1 302 365 33 PHE CB C 41.0580 . 1 303 365 33 PHE CD2 C 132.9430 . 1 304 365 33 PHE CE2 C 130.7860 . 1 305 365 33 PHE CZ C 129.8950 . 1 306 365 33 PHE N N 116.9950 . 1 307 366 34 ALA H H 8.0570 . 1 308 366 34 ALA HA H 4.4440 . 1 309 366 34 ALA HB H 1.7940 . 1 310 366 34 ALA CA C 53.0090 . 1 311 366 34 ALA CB C 20.4100 . 1 312 366 34 ALA N N 123.8640 . 1 313 367 35 LYS HA H 4.1320 . 1 314 367 35 LYS HB2 H 1.8600 . 2 315 367 35 LYS HB3 H 1.9500 . 2 316 367 35 LYS HG3 H 1.5450 . 2 317 367 35 LYS HD3 H 1.7290 . 2 318 367 35 LYS HE3 H 3.0040 . 2 319 367 35 LYS CA C 59.8110 . 1 320 367 35 LYS CB C 31.6920 . 1 321 367 35 LYS CG C 24.8700 . 1 322 367 35 LYS CD C 28.8600 . 1 323 367 35 LYS CE C 41.5000 . 1 324 367 35 LYS N N 124.7260 . 1 325 368 36 LYS H H 8.2630 . 1 326 368 36 LYS HA H 4.0820 . 1 327 368 36 LYS HB2 H 1.3230 . 2 328 368 36 LYS HB3 H 1.7680 . 2 329 368 36 LYS HG2 H 0.4600 . 2 330 368 36 LYS HG3 H 0.8840 . 2 331 368 36 LYS HD3 H 1.5990 . 2 332 368 36 LYS HE3 H 2.8900 . 2 333 368 36 LYS CA C 58.4660 . 1 334 368 36 LYS CB C 31.8170 . 1 335 368 36 LYS CG C 23.1080 . 1 336 368 36 LYS CD C 29.1490 . 1 337 368 36 LYS CE C 41.4460 . 1 338 368 36 LYS N N 116.6970 . 1 339 369 37 HIS H H 7.0540 . 1 340 369 37 HIS HA H 4.6070 . 1 341 369 37 HIS HB2 H 2.8540 . 2 342 369 37 HIS HB3 H 3.2700 . 2 343 369 37 HIS HD2 H 7.8900 . 1 344 369 37 HIS HE1 H 7.9900 . 1 345 369 37 HIS CA C 54.2390 . 1 346 369 37 HIS CB C 31.6030 . 1 347 369 37 HIS CD2 C 120.2180 . 1 348 369 37 HIS CE1 C 138.7200 . 1 349 369 37 HIS N N 115.8160 . 1 350 370 38 ALA H H 7.6410 . 1 351 370 38 ALA HA H 4.2190 . 1 352 370 38 ALA HB H 1.6260 . 1 353 370 38 ALA CA C 55.5200 . 1 354 370 38 ALA CB C 19.1700 . 1 355 370 38 ALA N N 122.3820 . 1 356 371 39 ALA H H 8.5160 . 1 357 371 39 ALA HA H 4.3950 . 1 358 371 39 ALA HB H 1.6080 . 1 359 371 39 ALA CA C 54.7390 . 1 360 371 39 ALA CB C 18.9230 . 1 361 371 39 ALA N N 116.9120 . 1 362 372 40 TYR H H 7.0140 . 1 363 372 40 TYR HA H 5.2360 . 1 364 372 40 TYR HB2 H 3.1060 . 2 365 372 40 TYR HB3 H 3.6660 . 2 366 372 40 TYR HD1 H 7.0250 . 3 367 372 40 TYR HE1 H 6.9540 . 3 368 372 40 TYR CA C 54.4760 . 1 369 372 40 TYR CB C 38.8150 . 1 370 372 40 TYR CD1 C 134.6680 . 1 371 372 40 TYR CE1 C 121.0210 . 1 372 372 40 TYR N N 110.4000 . 1 373 373 41 ALA H H 7.9500 . 1 374 373 41 ALA HA H 4.7400 . 1 375 373 41 ALA HB H 1.5140 . 1 376 373 41 ALA CA C 52.2570 . 1 377 373 41 ALA CB C 22.4270 . 1 378 373 41 ALA N N 119.5820 . 1 379 374 42 TRP H H 6.8670 . 1 380 374 42 TRP HA H 2.6980 . 1 381 374 42 TRP HB2 H 3.0400 . 2 382 374 42 TRP HB3 H 3.3800 . 2 383 374 42 TRP HD1 H 7.8300 . 1 384 374 42 TRP HE1 H 9.7070 . 1 385 374 42 TRP HE3 H 7.2630 . 1 386 374 42 TRP HZ2 H 7.4780 . 1 387 374 42 TRP HZ3 H 7.0540 . 1 388 374 42 TRP HH2 H 7.1700 . 1 389 374 42 TRP CA C 59.2100 . 1 390 374 42 TRP CB C 27.6350 . 1 391 374 42 TRP CD1 C 128.0470 . 1 392 374 42 TRP CE3 C 120.9010 . 1 393 374 42 TRP CZ2 C 113.9630 . 1 394 374 42 TRP CZ3 C 121.2940 . 1 395 374 42 TRP CH2 C 124.6800 . 1 396 374 42 TRP N N 114.6950 . 1 397 374 42 TRP NE1 N 129.7580 . 1 398 375 43 PRO HA H 3.6380 . 1 399 375 43 PRO HB2 H -0.3900 . 2 400 375 43 PRO HB3 H 1.3420 . 2 401 375 43 PRO HG2 H -0.7200 . 2 402 375 43 PRO HG3 H 0.9810 . 2 403 375 43 PRO HD2 H 1.5700 . 2 404 375 43 PRO HD3 H 2.4200 . 2 405 375 43 PRO CA C 64.6690 . 1 406 375 43 PRO CB C 30.1110 . 1 407 375 43 PRO CG C 27.6250 . 1 408 375 43 PRO CD C 50.0050 . 1 409 376 44 PHE H H 7.6350 . 1 410 376 44 PHE HA H 4.4730 . 1 411 376 44 PHE HB2 H 2.7900 . 2 412 376 44 PHE HB3 H 3.8190 . 2 413 376 44 PHE HD2 H 7.2290 . 3 414 376 44 PHE HE2 H 7.2610 . 3 415 376 44 PHE HZ H 7.5140 . 1 416 376 44 PHE CA C 57.2150 . 1 417 376 44 PHE CB C 38.3030 . 1 418 376 44 PHE CD2 C 132.2800 . 1 419 376 44 PHE CE2 C 130.3550 . 1 420 376 44 PHE CZ C 130.0310 . 1 421 376 44 PHE N N 113.4460 . 1 422 377 45 TYR H H 7.2790 . 1 423 377 45 TYR HA H 4.5280 . 1 424 377 45 TYR HB2 H 3.4390 . 2 425 377 45 TYR HB3 H 3.5190 . 2 426 377 45 TYR HD1 H 7.1760 . 3 427 377 45 TYR HE1 H 6.8010 . 3 428 377 45 TYR CA C 57.7260 . 1 429 377 45 TYR CB C 38.3170 . 1 430 377 45 TYR CD1 C 132.0420 . 1 431 377 45 TYR CE1 C 117.1110 . 1 432 377 45 TYR N N 117.6560 . 1 433 378 46 LYS H H 7.8550 . 1 434 378 46 LYS HA H 4.9920 . 1 435 378 46 LYS HB2 H 1.6300 . 2 436 378 46 LYS HB3 H 1.9190 . 2 437 378 46 LYS HG2 H 1.5200 . 2 438 378 46 LYS HG3 H 1.5520 . 2 439 378 46 LYS HD2 H 1.7800 . 2 440 378 46 LYS HD3 H 1.8210 . 2 441 378 46 LYS HE3 H 3.0540 . 2 442 378 46 LYS CA C 53.2400 . 1 443 378 46 LYS CB C 33.8410 . 1 444 378 46 LYS CG C 24.9030 . 1 445 378 46 LYS CD C 29.1310 . 1 446 378 46 LYS CE C 41.7990 . 1 447 378 46 LYS N N 115.7340 . 1 448 379 47 PRO HA H 4.0800 . 1 449 379 47 PRO HB2 H 1.5640 . 2 450 379 47 PRO HB3 H 2.2480 . 2 451 379 47 PRO HG2 H 1.9670 . 2 452 379 47 PRO HG3 H 2.0900 . 2 453 379 47 PRO HD2 H 3.5140 . 2 454 379 47 PRO HD3 H 3.7390 . 2 455 379 47 PRO CA C 63.1740 . 1 456 379 47 PRO CB C 31.8350 . 1 457 379 47 PRO CG C 27.4060 . 1 458 379 47 PRO CD C 50.5050 . 1 459 380 48 VAL H H 8.5230 . 1 460 380 48 VAL HA H 3.3200 . 1 461 380 48 VAL HB H 1.2670 . 1 462 380 48 VAL HG1 H 0.7610 . 2 463 380 48 VAL HG2 H -0.0400 . 2 464 380 48 VAL CA C 63.9470 . 1 465 380 48 VAL CB C 31.8350 . 1 466 380 48 VAL CG1 C 22.0000 . 1 467 380 48 VAL CG2 C 21.1540 . 1 468 380 48 VAL N N 125.7540 . 1 469 381 49 ASP H H 8.4780 . 1 470 381 49 ASP HA H 4.6000 . 1 471 381 49 ASP HB2 H 2.4080 . 2 472 381 49 ASP HB3 H 3.0060 . 2 473 381 49 ASP CA C 52.0040 . 1 474 381 49 ASP CB C 39.3140 . 1 475 381 49 ASP N N 129.2550 . 1 476 382 50 VAL H H 7.5800 . 1 477 382 50 VAL HA H 3.3800 . 1 478 382 50 VAL HB H 2.2400 . 1 479 382 50 VAL HG1 H 0.8820 . 2 480 382 50 VAL HG2 H 0.9350 . 2 481 382 50 VAL CA C 65.0250 . 1 482 382 50 VAL CB C 31.3310 . 1 483 382 50 VAL CG1 C 22.3700 . 1 484 382 50 VAL CG2 C 19.6300 . 1 485 382 50 VAL N N 119.3500 . 1 486 383 51 GLU H H 8.2120 . 1 487 383 51 GLU HA H 4.1270 . 1 488 383 51 GLU HB3 H 2.1020 . 2 489 383 51 GLU HG2 H 2.2310 . 2 490 383 51 GLU HG3 H 2.3200 . 2 491 383 51 GLU CA C 58.1360 . 1 492 383 51 GLU CB C 29.6310 . 1 493 383 51 GLU CG C 36.3610 . 1 494 383 51 GLU N N 119.3560 . 1 495 384 52 ALA H H 7.7640 . 1 496 384 52 ALA HA H 4.1390 . 1 497 384 52 ALA HB H 1.3840 . 1 498 384 52 ALA CA C 54.1100 . 1 499 384 52 ALA CB C 18.7010 . 1 500 384 52 ALA N N 123.2600 . 1 501 385 53 LEU H H 7.8500 . 1 502 385 53 LEU HA H 4.2800 . 1 503 385 53 LEU HB3 H 1.5900 . 2 504 385 53 LEU HG H 1.8290 . 1 505 385 53 LEU HD1 H 0.8600 . 2 506 385 53 LEU HD2 H 0.9200 . 2 507 385 53 LEU CA C 54.9160 . 1 508 385 53 LEU CB C 42.8400 . 1 509 385 53 LEU CG C 27.1500 . 1 510 385 53 LEU CD1 C 25.5400 . 1 511 385 53 LEU CD2 C 22.9350 . 1 512 385 53 LEU N N 114.4700 . 1 513 386 54 GLY HA2 H 3.7870 . 2 514 386 54 GLY HA3 H 4.0000 . 2 515 386 54 GLY CA C 46.2850 . 1 516 386 54 GLY N N 109.5120 . 1 517 387 55 LEU H H 7.8600 . 1 518 387 55 LEU HA H 4.7000 . 1 519 387 55 LEU HB2 H 1.6200 . 2 520 387 55 LEU HB3 H 1.7300 . 2 521 387 55 LEU HG H 1.4790 . 1 522 387 55 LEU HD1 H 0.6210 . 2 523 387 55 LEU HD2 H 0.8800 . 2 524 387 55 LEU CA C 52.4300 . 1 525 387 55 LEU CB C 40.4900 . 1 526 387 55 LEU CG C 26.0330 . 1 527 387 55 LEU CD1 C 26.2670 . 1 528 387 55 LEU CD2 C 22.2900 . 1 529 387 55 LEU N N 119.2500 . 1 530 388 56 HIS H H 8.4180 . 1 531 388 56 HIS HA H 4.4480 . 1 532 388 56 HIS HB2 H 3.1700 . 2 533 388 56 HIS HB3 H 3.2300 . 2 534 388 56 HIS HD2 H 7.1000 . 1 535 388 56 HIS HE1 H 7.9510 . 1 536 388 56 HIS CA C 58.4580 . 1 537 388 56 HIS CB C 30.1490 . 1 538 388 56 HIS CD2 C 119.3550 . 1 539 388 56 HIS CE1 C 138.4820 . 1 540 388 56 HIS N N 116.7730 . 1 541 389 57 ASP H H 8.5000 . 1 542 389 57 ASP HA H 4.7300 . 1 543 389 57 ASP HB2 H 2.5600 . 2 544 389 57 ASP HB3 H 3.1000 . 2 545 389 57 ASP CA C 52.7030 . 1 546 389 57 ASP CB C 40.5500 . 1 547 389 57 ASP N N 116.1700 . 1 548 390 58 TYR H H 7.6300 . 1 549 390 58 TYR HA H 3.6680 . 1 550 390 58 TYR HB2 H 2.7360 . 2 551 390 58 TYR HB3 H 2.8900 . 2 552 390 58 TYR HD1 H 5.9810 . 3 553 390 58 TYR HE1 H 6.1200 . 3 554 390 58 TYR CA C 63.4310 . 1 555 390 58 TYR CB C 39.6850 . 1 556 390 58 TYR CE1 C 116.3350 . 1 557 390 58 TYR N N 123.7640 . 1 558 391 59 CYS H H 8.4990 . 1 559 391 59 CYS HA H 4.4000 . 1 560 391 59 CYS HB2 H 2.8470 . 2 561 391 59 CYS HB3 H 3.0950 . 2 562 391 59 CYS CA C 60.2020 . 1 563 391 59 CYS CB C 26.6700 . 1 564 391 59 CYS N N 112.7830 . 1 565 392 60 ASP H H 7.3910 . 1 566 392 60 ASP HA H 4.4140 . 1 567 392 60 ASP HB2 H 2.6870 . 2 568 392 60 ASP HB3 H 2.7720 . 2 569 392 60 ASP CA C 55.7280 . 1 570 392 60 ASP CB C 41.0580 . 1 571 392 60 ASP N N 118.5290 . 1 572 393 61 ILE H H 7.1470 . 1 573 393 61 ILE HA H 3.8790 . 1 574 393 61 ILE HB H 1.7040 . 1 575 393 61 ILE HG12 H 1.3200 . 1 576 393 61 ILE HG13 H 1.6400 . 1 577 393 61 ILE HG2 H 0.9370 . 1 578 393 61 ILE HD1 H 0.8910 . 1 579 393 61 ILE CA C 61.9380 . 1 580 393 61 ILE CB C 39.8490 . 1 581 393 61 ILE CG1 C 28.1550 . 1 582 393 61 ILE CG2 C 17.1340 . 1 583 393 61 ILE CD1 C 12.2330 . 1 584 393 61 ILE N N 118.9880 . 1 585 394 62 ILE H H 8.5570 . 1 586 394 62 ILE HA H 3.8750 . 1 587 394 62 ILE HB H 1.3600 . 1 588 394 62 ILE HG13 H 1.7220 . 1 589 394 62 ILE HG2 H 0.4260 . 1 590 394 62 ILE HD1 H 0.6800 . 1 591 394 62 ILE CA C 56.7120 . 1 592 394 62 ILE CB C 33.8290 . 1 593 394 62 ILE CG1 C 29.3570 . 1 594 394 62 ILE CG2 C 15.9280 . 1 595 394 62 ILE CD1 C 9.9890 . 1 596 394 62 ILE N N 122.2410 . 1 597 395 63 LYS H H 7.7420 . 1 598 395 63 LYS HA H 4.0120 . 1 599 395 63 LYS HB3 H 1.4520 . 2 600 395 63 LYS HG2 H 1.1840 . 2 601 395 63 LYS HG3 H 1.3040 . 2 602 395 63 LYS HD3 H 1.5200 . 2 603 395 63 LYS HE3 H 2.9450 . 2 604 395 63 LYS CA C 56.4790 . 1 605 395 63 LYS CB C 32.3340 . 1 606 395 63 LYS CG C 24.8770 . 1 607 395 63 LYS CD C 28.1210 . 1 608 395 63 LYS CE C 41.9670 . 1 609 395 63 LYS N N 123.7290 . 1 610 396 64 HIS H H 8.2910 . 1 611 396 64 HIS HA H 5.0590 . 1 612 396 64 HIS HB3 H 3.0980 . 2 613 396 64 HIS HD2 H 7.0200 . 1 614 396 64 HIS HE1 H 8.1760 . 1 615 396 64 HIS CA C 52.2520 . 1 616 396 64 HIS CB C 29.8900 . 1 617 396 64 HIS CD2 C 121.0780 . 1 618 396 64 HIS CE1 C 136.7410 . 1 619 396 64 HIS N N 116.6970 . 1 620 397 65 PRO HA H 4.0030 . 1 621 397 65 PRO HB2 H 1.9990 . 2 622 397 65 PRO HB3 H 2.2930 . 2 623 397 65 PRO HG2 H 1.9070 . 2 624 397 65 PRO HG3 H 2.1170 . 2 625 397 65 PRO HD2 H 3.3750 . 2 626 397 65 PRO HD3 H 3.6230 . 2 627 397 65 PRO CA C 63.1800 . 1 628 397 65 PRO CB C 32.0770 . 1 629 397 65 PRO CG C 27.4000 . 1 630 397 65 PRO CD C 50.2580 . 1 631 398 66 MET H H 8.2690 . 1 632 398 66 MET HA H 5.0530 . 1 633 398 66 MET HB2 H 1.1800 . 2 634 398 66 MET HB3 H 2.0500 . 2 635 398 66 MET HG2 H 1.9200 . 2 636 398 66 MET HG3 H 2.8510 . 2 637 398 66 MET HE H 1.9970 . 1 638 398 66 MET CA C 53.7390 . 1 639 398 66 MET CB C 31.8520 . 1 640 398 66 MET CG C 30.8570 . 1 641 398 66 MET CE C 14.0350 . 1 642 398 66 MET N N 119.1310 . 1 643 399 67 ASP H H 7.2140 . 1 644 399 67 ASP HA H 4.7720 . 1 645 399 67 ASP HB2 H 2.2260 . 2 646 399 67 ASP HB3 H 2.3660 . 2 647 399 67 ASP CA C 53.4870 . 1 648 399 67 ASP CB C 44.5340 . 1 649 399 67 ASP N N 119.9460 . 1 650 400 68 MET H H 8.9320 . 1 651 400 68 MET HA H 3.7170 . 1 652 400 68 MET HB3 H 2.0700 . 2 653 400 68 MET HG2 H 1.8500 . 2 654 400 68 MET HG3 H 2.4200 . 2 655 400 68 MET HE H 0.9340 . 1 656 400 68 MET CA C 60.6970 . 1 657 400 68 MET CB C 35.7870 . 1 658 400 68 MET CG C 32.1000 . 1 659 400 68 MET CE C 14.6870 . 1 660 400 68 MET N N 117.8830 . 1 661 401 69 SER H H 8.8140 . 1 662 401 69 SER HA H 4.5180 . 1 663 401 69 SER HB2 H 4.2560 . 2 664 401 69 SER HB3 H 4.4030 . 2 665 401 69 SER CA C 63.3880 . 1 666 401 69 SER CB C 62.1830 . 1 667 401 69 SER N N 119.6340 . 1 668 402 70 THR H H 8.3840 . 1 669 402 70 THR HA H 3.9240 . 1 670 402 70 THR HB H 4.2200 . 1 671 402 70 THR HG2 H 1.1560 . 1 672 402 70 THR CA C 67.1560 . 1 673 402 70 THR CB C 67.5970 . 1 674 402 70 THR CG2 C 21.9210 . 1 675 402 70 THR N N 107.2660 . 1 676 403 71 ILE H H 7.6580 . 1 677 403 71 ILE HA H 4.2020 . 1 678 403 71 ILE HB H 1.7450 . 1 679 403 71 ILE HG12 H 1.0310 . 1 680 403 71 ILE HG13 H 1.9260 . 1 681 403 71 ILE HG2 H 1.1220 . 1 682 403 71 ILE HD1 H 0.2490 . 1 683 403 71 ILE CA C 65.1670 . 1 684 403 71 ILE CB C 38.5540 . 1 685 403 71 ILE CG1 C 29.3650 . 1 686 403 71 ILE CG2 C 18.7140 . 1 687 403 71 ILE CD1 C 14.1650 . 1 688 403 71 ILE N N 123.1970 . 1 689 404 72 LYS H H 8.4610 . 1 690 404 72 LYS HA H 3.9190 . 1 691 404 72 LYS HB2 H 2.1140 . 2 692 404 72 LYS HB3 H 2.3200 . 2 693 404 72 LYS HG3 H 1.4110 . 2 694 404 72 LYS HD3 H 1.5220 . 2 695 404 72 LYS HE3 H 2.8380 . 2 696 404 72 LYS CA C 60.4470 . 1 697 404 72 LYS CB C 33.3600 . 1 698 404 72 LYS CG C 24.6500 . 1 699 404 72 LYS CD C 29.8800 . 1 700 404 72 LYS CE C 41.5700 . 1 701 404 72 LYS N N 120.5870 . 1 702 405 73 SER H H 8.2350 . 1 703 405 73 SER HA H 4.2450 . 1 704 405 73 SER HB2 H 4.0710 . 2 705 405 73 SER HB3 H 4.0480 . 2 706 405 73 SER CA C 61.9400 . 1 707 405 73 SER CB C 62.6030 . 1 708 405 73 SER N N 114.7040 . 1 709 406 74 LYS H H 8.3510 . 1 710 406 74 LYS HA H 3.8640 . 1 711 406 74 LYS HB2 H 0.8400 . 2 712 406 74 LYS HB3 H 1.9400 . 2 713 406 74 LYS HG2 H 1.0600 . 2 714 406 74 LYS HG3 H 1.8170 . 2 715 406 74 LYS HD2 H 1.4360 . 2 716 406 74 LYS HD3 H 1.6010 . 2 717 406 74 LYS HE2 H 2.3830 . 2 718 406 74 LYS HE3 H 2.5430 . 2 719 406 74 LYS CA C 60.4480 . 1 720 406 74 LYS CB C 32.0360 . 1 721 406 74 LYS CG C 26.1680 . 1 722 406 74 LYS CD C 28.8680 . 1 723 406 74 LYS CE C 41.3010 . 1 724 406 74 LYS N N 123.8540 . 1 725 407 75 LEU H H 8.7340 . 1 726 407 75 LEU HA H 4.4280 . 1 727 407 75 LEU HB2 H 1.9720 . 2 728 407 75 LEU HB3 H 2.1640 . 2 729 407 75 LEU HG H 1.9890 . 1 730 407 75 LEU HD1 H 1.0780 . 2 731 407 75 LEU HD2 H 0.9580 . 2 732 407 75 LEU CA C 58.1800 . 1 733 407 75 LEU CB C 42.8070 . 1 734 407 75 LEU CG C 27.3990 . 1 735 407 75 LEU CD1 C 25.9940 . 1 736 407 75 LEU CD2 C 25.1970 . 1 737 407 75 LEU N N 121.2630 . 1 738 408 76 GLU H H 8.6660 . 1 739 408 76 GLU HA H 4.0320 . 1 740 408 76 GLU HB2 H 2.0540 . 2 741 408 76 GLU HB3 H 2.1340 . 2 742 408 76 GLU HG2 H 2.3210 . 2 743 408 76 GLU HG3 H 2.6100 . 2 744 408 76 GLU CA C 59.2650 . 1 745 408 76 GLU CB C 29.0760 . 1 746 408 76 GLU CG C 36.8970 . 1 747 408 76 GLU N N 121.0540 . 1 748 409 77 ALA H H 7.8230 . 1 749 409 77 ALA HA H 4.3890 . 1 750 409 77 ALA HB H 1.4770 . 1 751 409 77 ALA CA C 51.7350 . 1 752 409 77 ALA CB C 18.8240 . 1 753 409 77 ALA N N 119.7250 . 1 754 410 78 ARG H H 7.8750 . 1 755 410 78 ARG HA H 4.2840 . 1 756 410 78 ARG HB2 H 1.9890 . 2 757 410 78 ARG HB3 H 2.1220 . 2 758 410 78 ARG HG3 H 1.5870 . 2 759 410 78 ARG HD2 H 3.2300 . 2 760 410 78 ARG HD3 H 3.2240 . 2 761 410 78 ARG CA C 56.7300 . 1 762 410 78 ARG CB C 25.9160 . 1 763 410 78 ARG CG C 27.5860 . 1 764 410 78 ARG CD C 43.4590 . 1 765 410 78 ARG N N 114.6920 . 1 766 411 79 GLU H H 8.4290 . 1 767 411 79 GLU HA H 4.0520 . 1 768 411 79 GLU HB2 H 1.3890 . 2 769 411 79 GLU HB3 H 1.8610 . 2 770 411 79 GLU HG2 H 2.0080 . 2 771 411 79 GLU HG3 H 2.1530 . 2 772 411 79 GLU CA C 57.7120 . 1 773 411 79 GLU CB C 30.1250 . 1 774 411 79 GLU CG C 37.1620 . 1 775 411 79 GLU N N 115.3660 . 1 776 412 80 TYR H H 7.2880 . 1 777 412 80 TYR HA H 4.9510 . 1 778 412 80 TYR HB2 H 2.9200 . 2 779 412 80 TYR HB3 H 3.1800 . 2 780 412 80 TYR HD1 H 7.0890 . 3 781 412 80 TYR HE1 H 7.0610 . 3 782 412 80 TYR CA C 56.9700 . 1 783 412 80 TYR CB C 38.5660 . 1 784 412 80 TYR CD1 C 131.8490 . 1 785 412 80 TYR CE1 C 118.4920 . 1 786 412 80 TYR N N 115.8150 . 1 787 413 81 ARG H H 9.5970 . 1 788 413 81 ARG HA H 4.1510 . 1 789 413 81 ARG HB3 H 1.8280 . 2 790 413 81 ARG HG2 H 1.7080 . 2 791 413 81 ARG HG3 H 1.8470 . 2 792 413 81 ARG HD3 H 3.2520 . 2 793 413 81 ARG CA C 57.4650 . 1 794 413 81 ARG CB C 30.8750 . 1 795 413 81 ARG CG C 27.7000 . 1 796 413 81 ARG CD C 43.0620 . 1 797 413 81 ARG N N 123.5650 . 1 798 414 82 ASP H H 7.4980 . 1 799 414 82 ASP HA H 4.4120 . 1 800 414 82 ASP HB2 H 3.0480 . 2 801 414 82 ASP HB3 H 3.2220 . 2 802 414 82 ASP CA C 52.5960 . 1 803 414 82 ASP CB C 42.2870 . 1 804 414 82 ASP N N 110.7000 . 1 805 415 83 ALA H H 9.0270 . 1 806 415 83 ALA HA H 4.3570 . 1 807 415 83 ALA HB H 1.3900 . 1 808 415 83 ALA CA C 54.4930 . 1 809 415 83 ALA CB C 19.9220 . 1 810 415 83 ALA N N 118.9140 . 1 811 416 84 GLN H H 8.4570 . 1 812 416 84 GLN HA H 4.2620 . 1 813 416 84 GLN HB2 H 2.2740 . 2 814 416 84 GLN HB3 H 2.3370 . 2 815 416 84 GLN HG3 H 2.5460 . 2 816 416 84 GLN HE21 H 7.7230 . 2 817 416 84 GLN HE22 H 6.9060 . 2 818 416 84 GLN CA C 59.2290 . 1 819 416 84 GLN CB C 27.1030 . 1 820 416 84 GLN CG C 34.0960 . 1 821 416 84 GLN N N 118.3250 . 1 822 416 84 GLN NE2 N 113.4660 . 1 823 417 85 GLU H H 8.3740 . 1 824 417 85 GLU HA H 4.0990 . 1 825 417 85 GLU HB3 H 2.3820 . 2 826 417 85 GLU HG2 H 2.3900 . 2 827 417 85 GLU HG3 H 2.8370 . 2 828 417 85 GLU CA C 59.5650 . 1 829 417 85 GLU CB C 30.8540 . 1 830 417 85 GLU CG C 37.3210 . 1 831 417 85 GLU N N 122.0160 . 1 832 418 86 PHE H H 6.8180 . 1 833 418 86 PHE HA H 3.1120 . 1 834 418 86 PHE HB2 H 2.2860 . 2 835 418 86 PHE HB3 H 3.1600 . 2 836 418 86 PHE HD1 H 7.1470 . 3 837 418 86 PHE HE1 H 7.0700 . 3 838 418 86 PHE HZ H 7.1750 . 1 839 418 86 PHE CA C 60.2020 . 1 840 418 86 PHE CB C 38.5190 . 1 841 418 86 PHE CD1 C 133.1590 . 1 842 418 86 PHE CE1 C 132.5000 . 1 843 418 86 PHE CZ C 130.1390 . 1 844 418 86 PHE N N 120.8280 . 1 845 419 87 GLY H H 8.8650 . 1 846 419 87 GLY HA2 H 2.9300 . 2 847 419 87 GLY HA3 H 3.5040 . 2 848 419 87 GLY CA C 47.0210 . 1 849 419 87 GLY N N 106.6310 . 1 850 420 88 ALA H H 7.9740 . 1 851 420 88 ALA HA H 4.0810 . 1 852 420 88 ALA HB H 1.4820 . 1 853 420 88 ALA CA C 54.7310 . 1 854 420 88 ALA CB C 17.6700 . 1 855 420 88 ALA N N 121.7220 . 1 856 421 89 ASP H H 7.1100 . 1 857 421 89 ASP HA H 4.6060 . 1 858 421 89 ASP HB2 H 2.5110 . 2 859 421 89 ASP HB3 H 2.6890 . 2 860 421 89 ASP CA C 56.7190 . 1 861 421 89 ASP CB C 39.5610 . 1 862 421 89 ASP N N 120.6860 . 1 863 422 90 VAL H H 7.2260 . 1 864 422 90 VAL HA H 2.6090 . 1 865 422 90 VAL HB H 0.7830 . 1 866 422 90 VAL HG1 H -0.6650 . 2 867 422 90 VAL HG2 H -0.2660 . 2 868 422 90 VAL CA C 66.4120 . 1 869 422 90 VAL CB C 30.8680 . 1 870 422 90 VAL CG1 C 21.1640 . 1 871 422 90 VAL CG2 C 20.9470 . 1 872 422 90 VAL N N 120.1180 . 1 873 423 91 ARG H H 8.0300 . 1 874 423 91 ARG HA H 3.7780 . 1 875 423 91 ARG HB2 H 1.5350 . 2 876 423 91 ARG HB3 H 1.7850 . 2 877 423 91 ARG HG2 H 1.6140 . 2 878 423 91 ARG HG3 H 1.8620 . 2 879 423 91 ARG HD3 H 3.0500 . 2 880 423 91 ARG CA C 60.6950 . 1 881 423 91 ARG CB C 29.8000 . 1 882 423 91 ARG CG C 29.3800 . 1 883 423 91 ARG CD C 43.0420 . 1 884 423 91 ARG N N 115.3860 . 1 885 424 92 LEU H H 7.8400 . 1 886 424 92 LEU HA H 4.0810 . 1 887 424 92 LEU HB2 H 2.0940 . 2 888 424 92 LEU HB3 H 1.5950 . 2 889 424 92 LEU HG H 1.3860 . 1 890 424 92 LEU HD1 H 0.8460 . 2 891 424 92 LEU HD2 H 0.9910 . 2 892 424 92 LEU CA C 57.7260 . 1 893 424 92 LEU CB C 42.2790 . 1 894 424 92 LEU CG C 27.3450 . 1 895 424 92 LEU CD1 C 25.8680 . 1 896 424 92 LEU CD2 C 22.9370 . 1 897 424 92 LEU N N 123.4900 . 1 898 425 93 MET H H 7.2620 . 1 899 425 93 MET HA H 3.5630 . 1 900 425 93 MET HB2 H 1.2130 . 2 901 425 93 MET HB3 H 2.1040 . 2 902 425 93 MET HG2 H 1.4290 . 2 903 425 93 MET HG3 H 2.4250 . 2 904 425 93 MET HE H 0.8490 . 1 905 425 93 MET CA C 59.6960 . 1 906 425 93 MET CB C 33.4860 . 1 907 425 93 MET CG C 30.6080 . 1 908 425 93 MET CE C 15.6830 . 1 909 425 93 MET N N 117.7260 . 1 910 426 94 PHE H H 6.9930 . 1 911 426 94 PHE HA H 3.8800 . 1 912 426 94 PHE HB2 H 2.6140 . 2 913 426 94 PHE HB3 H 2.8540 . 2 914 426 94 PHE HD1 H 6.5690 . 3 915 426 94 PHE HE1 H 6.3880 . 3 916 426 94 PHE HZ H 6.3000 . 1 917 426 94 PHE CA C 60.5710 . 1 918 426 94 PHE CB C 37.3000 . 1 919 426 94 PHE CD1 C 130.7860 . 1 920 426 94 PHE CE1 C 130.3550 . 1 921 426 94 PHE CZ C 127.3350 . 1 922 426 94 PHE N N 117.1530 . 1 923 427 95 SER H H 9.0700 . 1 924 427 95 SER HA H 4.0470 . 1 925 427 95 SER HB3 H 4.1500 . 2 926 427 95 SER CA C 60.2000 . 1 927 427 95 SER CB C 62.6000 . 1 928 427 95 SER N N 116.0770 . 1 929 428 96 ASN H H 8.8060 . 1 930 428 96 ASN HA H 4.3700 . 1 931 428 96 ASN HB2 H 2.5510 . 2 932 428 96 ASN HB3 H 2.9500 . 2 933 428 96 ASN CA C 54.6860 . 1 934 428 96 ASN CB C 38.0690 . 1 935 428 96 ASN N N 119.3140 . 1 936 429 97 CYS H H 6.9560 . 1 937 429 97 CYS HA H 4.2040 . 1 938 429 97 CYS HB2 H 3.0300 . 2 939 429 97 CYS HB3 H 3.2000 . 2 940 429 97 CYS CA C 62.1890 . 1 941 429 97 CYS CB C 25.8340 . 1 942 429 97 CYS N N 120.2450 . 1 943 430 98 TYR H H 7.9110 . 1 944 430 98 TYR HA H 4.1480 . 1 945 430 98 TYR HB2 H 3.0200 . 2 946 430 98 TYR HB3 H 3.4120 . 2 947 430 98 TYR HD1 H 7.0330 . 3 948 430 98 TYR HE1 H 6.9280 . 3 949 430 98 TYR CA C 62.2000 . 1 950 430 98 TYR CB C 37.0740 . 1 951 430 98 TYR CD1 C 132.0800 . 1 952 430 98 TYR CE1 C 118.0610 . 1 953 430 98 TYR N N 117.3290 . 1 954 431 99 LYS H H 8.2600 . 1 955 431 99 LYS HA H 3.9770 . 1 956 431 99 LYS HB2 H 1.9000 . 2 957 431 99 LYS HB3 H 2.0000 . 2 958 431 99 LYS HG3 H 1.4110 . 2 959 431 99 LYS HD3 H 1.5800 . 2 960 431 99 LYS HE2 H 3.0100 . 2 961 431 99 LYS HE3 H 3.0700 . 2 962 431 99 LYS CA C 57.7000 . 1 963 431 99 LYS CB C 33.0500 . 1 964 431 99 LYS CG C 25.1300 . 1 965 431 99 LYS CD C 28.1200 . 1 966 431 99 LYS CE C 41.7800 . 1 967 431 99 LYS N N 116.7130 . 1 968 432 100 TYR H H 8.3160 . 1 969 432 100 TYR HA H 4.0500 . 1 970 432 100 TYR HB2 H 2.8500 . 2 971 432 100 TYR HB3 H 2.9130 . 2 972 432 100 TYR HD2 H 6.8920 . 3 973 432 100 TYR HE2 H 6.6700 . 3 974 432 100 TYR CA C 62.2390 . 1 975 432 100 TYR CB C 40.3070 . 1 976 432 100 TYR CD2 C 132.8800 . 1 977 432 100 TYR CE2 C 118.2760 . 1 978 432 100 TYR N N 116.5370 . 1 979 433 101 ASN H H 7.4780 . 1 980 433 101 ASN HA H 4.7070 . 1 981 433 101 ASN HB2 H 2.1260 . 2 982 433 101 ASN HB3 H 2.6090 . 2 983 433 101 ASN CA C 51.9960 . 1 984 433 101 ASN CB C 40.7000 . 1 985 433 101 ASN N N 112.9840 . 1 986 434 102 PRO HA H 4.7820 . 1 987 434 102 PRO HB2 H 2.1600 . 2 988 434 102 PRO HB3 H 2.5070 . 2 989 434 102 PRO HG3 H 2.2100 . 2 990 434 102 PRO HD2 H 3.5300 . 2 991 434 102 PRO HD3 H 3.8500 . 2 992 434 102 PRO CA C 61.6970 . 1 993 434 102 PRO CB C 30.8000 . 1 994 434 102 PRO CG C 27.6550 . 1 995 434 102 PRO CD C 50.2600 . 1 996 435 103 PRO HA H 4.4130 . 1 997 435 103 PRO HB2 H 2.0300 . 2 998 435 103 PRO HB3 H 2.3970 . 2 999 435 103 PRO HG2 H 2.0830 . 2 1000 435 103 PRO HG3 H 2.1300 . 2 1001 435 103 PRO HD3 H 3.8300 . 2 1002 435 103 PRO CA C 64.6630 . 1 1003 435 103 PRO CB C 31.6210 . 1 1004 435 103 PRO CG C 27.6550 . 1 1005 435 103 PRO CD C 50.5020 . 1 1006 436 104 ASP H H 8.2210 . 1 1007 436 104 ASP HA H 4.6240 . 1 1008 436 104 ASP HB2 H 2.6300 . 2 1009 436 104 ASP HB3 H 2.8730 . 2 1010 436 104 ASP CA C 52.5030 . 1 1011 436 104 ASP CB C 39.8270 . 1 1012 436 104 ASP N N 113.8920 . 1 1013 437 105 HIS H H 7.9890 . 1 1014 437 105 HIS HA H 4.2720 . 1 1015 437 105 HIS HB2 H 3.0000 . 2 1016 437 105 HIS HB3 H 3.2700 . 2 1017 437 105 HIS HD2 H 7.2500 . 1 1018 437 105 HIS HE1 H 7.7700 . 1 1019 437 105 HIS CA C 58.4590 . 1 1020 437 105 HIS CB C 32.8220 . 1 1021 437 105 HIS CD2 C 118.0610 . 1 1022 437 105 HIS CE1 C 137.2500 . 1 1023 437 105 HIS N N 122.6720 . 1 1024 438 106 GLU H H 9.1360 . 1 1025 438 106 GLU HA H 4.2400 . 1 1026 438 106 GLU HB2 H 2.0900 . 2 1027 438 106 GLU HB3 H 2.1700 . 2 1028 438 106 GLU HG3 H 2.4350 . 2 1029 438 106 GLU CA C 59.9670 . 1 1030 438 106 GLU CB C 29.6370 . 1 1031 438 106 GLU CG C 35.8490 . 1 1032 438 106 GLU N N 112.3500 . 1 1033 439 107 VAL H H 11.7200 . 1 1034 439 107 VAL HA H 4.2200 . 1 1035 439 107 VAL HB H 2.1500 . 1 1036 439 107 VAL HG1 H 0.8900 . 2 1037 439 107 VAL HG2 H 0.7400 . 2 1038 439 107 VAL CA C 65.1730 . 1 1039 439 107 VAL CB C 31.6030 . 1 1040 439 107 VAL CG1 C 23.1010 . 1 1041 439 107 VAL CG2 C 21.4810 . 1 1042 439 107 VAL N N 123.7200 . 1 1043 440 108 VAL H H 7.3540 . 1 1044 440 108 VAL HA H 3.9100 . 1 1045 440 108 VAL HB H 2.4610 . 1 1046 440 108 VAL HG1 H 1.2500 . 2 1047 440 108 VAL HG2 H 1.1600 . 2 1048 440 108 VAL CA C 66.6520 . 1 1049 440 108 VAL CB C 31.6060 . 1 1050 440 108 VAL CG1 C 25.4080 . 1 1051 440 108 VAL CG2 C 21.4060 . 1 1052 440 108 VAL N N 122.6740 . 1 1053 441 109 ALA H H 7.1500 . 1 1054 441 109 ALA HA H 4.1830 . 1 1055 441 109 ALA HB H 1.5600 . 1 1056 441 109 ALA CA C 55.1120 . 1 1057 441 109 ALA CB C 17.6490 . 1 1058 441 109 ALA N N 121.8680 . 1 1059 442 110 MET H H 7.9520 . 1 1060 442 110 MET HA H 4.0820 . 1 1061 442 110 MET HB2 H 3.0700 . 2 1062 442 110 MET HB3 H 3.3130 . 2 1063 442 110 MET HG2 H 2.6900 . 2 1064 442 110 MET HG3 H 3.0400 . 2 1065 442 110 MET HE H 2.2150 . 1 1066 442 110 MET CA C 60.4070 . 1 1067 442 110 MET CB C 32.0000 . 1 1068 442 110 MET CG C 33.4000 . 1 1069 442 110 MET CE C 18.6590 . 1 1070 442 110 MET N N 119.0620 . 1 1071 443 111 ALA H H 8.6090 . 1 1072 443 111 ALA HA H 3.7070 . 1 1073 443 111 ALA HB H 1.8230 . 1 1074 443 111 ALA CA C 55.2260 . 1 1075 443 111 ALA CB C 19.8170 . 1 1076 443 111 ALA N N 121.2770 . 1 1077 444 112 ARG H H 8.3000 . 1 1078 444 112 ARG HA H 3.8770 . 1 1079 444 112 ARG HB2 H 1.7400 . 2 1080 444 112 ARG HB3 H 1.8010 . 2 1081 444 112 ARG HG3 H 1.5800 . 2 1082 444 112 ARG HD2 H 2.9200 . 2 1083 444 112 ARG HD3 H 3.0500 . 2 1084 444 112 ARG CA C 59.2000 . 1 1085 444 112 ARG CB C 30.1000 . 1 1086 444 112 ARG CD C 42.2900 . 1 1087 444 112 ARG N N 115.7340 . 1 1088 445 113 LYS H H 7.3570 . 1 1089 445 113 LYS HA H 3.8410 . 1 1090 445 113 LYS HB2 H 0.9400 . 2 1091 445 113 LYS HB3 H 1.5190 . 2 1092 445 113 LYS HG2 H 0.8490 . 2 1093 445 113 LYS HG3 H 1.2940 . 2 1094 445 113 LYS HD2 H 1.1370 . 2 1095 445 113 LYS HD3 H 1.2950 . 2 1096 445 113 LYS HE3 H 2.6950 . 2 1097 445 113 LYS CA C 59.0380 . 1 1098 445 113 LYS CB C 32.1260 . 1 1099 445 113 LYS CG C 25.3970 . 1 1100 445 113 LYS CD C 29.1450 . 1 1101 445 113 LYS CE C 41.5790 . 1 1102 445 113 LYS N N 118.6290 . 1 1103 446 114 LEU H H 8.2430 . 1 1104 446 114 LEU HA H 4.2230 . 1 1105 446 114 LEU HB2 H 1.5400 . 2 1106 446 114 LEU HB3 H 2.0100 . 2 1107 446 114 LEU HG H 1.7780 . 1 1108 446 114 LEU HD1 H 1.0400 . 2 1109 446 114 LEU HD2 H 1.1210 . 2 1110 446 114 LEU CA C 56.9670 . 1 1111 446 114 LEU CB C 42.0500 . 1 1112 446 114 LEU CG C 27.1270 . 1 1113 446 114 LEU CD1 C 26.6280 . 1 1114 446 114 LEU CD2 C 22.9080 . 1 1115 446 114 LEU N N 120.9050 . 1 1116 447 115 GLN H H 9.2280 . 1 1117 447 115 GLN HA H 3.3350 . 1 1118 447 115 GLN HB2 H 0.0650 . 2 1119 447 115 GLN HB3 H 1.5400 . 2 1120 447 115 GLN HG2 H 2.0440 . 2 1121 447 115 GLN HG3 H 2.5210 . 2 1122 447 115 GLN CA C 59.9510 . 1 1123 447 115 GLN CB C 25.1400 . 1 1124 447 115 GLN CG C 34.8300 . 1 1125 447 115 GLN N N 122.0160 . 1 1126 448 116 ASP HA H 4.3040 . 1 1127 448 116 ASP HB2 H 2.4000 . 2 1128 448 116 ASP HB3 H 2.7900 . 2 1129 448 116 ASP CA C 57.7130 . 1 1130 448 116 ASP CB C 40.3000 . 1 1131 449 117 VAL H H 6.9970 . 1 1132 449 117 VAL HA H 3.5670 . 1 1133 449 117 VAL HB H 2.3730 . 1 1134 449 117 VAL HG1 H 1.0720 . 2 1135 449 117 VAL HG2 H 0.6000 . 2 1136 449 117 VAL CA C 66.1530 . 1 1137 449 117 VAL CB C 31.6200 . 1 1138 449 117 VAL CG1 C 22.1690 . 1 1139 449 117 VAL CG2 C 19.7030 . 1 1140 449 117 VAL N N 118.9880 . 1 1141 450 118 PHE H H 8.0940 . 1 1142 450 118 PHE HA H 3.9870 . 1 1143 450 118 PHE HB2 H 3.1250 . 2 1144 450 118 PHE HB3 H 3.4500 . 2 1145 450 118 PHE HD1 H 7.1400 . 3 1146 450 118 PHE HE1 H 6.9600 . 3 1147 450 118 PHE HZ H 5.8600 . 1 1148 450 118 PHE CA C 61.9410 . 1 1149 450 118 PHE CB C 38.8150 . 1 1150 450 118 PHE CD1 C 132.2640 . 1 1151 450 118 PHE CE1 C 130.7500 . 1 1152 450 118 PHE CZ C 129.7000 . 1 1153 450 118 PHE N N 118.1650 . 1 1154 451 119 GLU H H 9.6180 . 1 1155 451 119 GLU HA H 3.6520 . 1 1156 451 119 GLU HB3 H 2.1550 . 2 1157 451 119 GLU HG2 H 2.5380 . 2 1158 451 119 GLU HG3 H 2.8180 . 2 1159 451 119 GLU CA C 58.4580 . 1 1160 451 119 GLU CG C 36.1000 . 1 1161 451 119 GLU N N 117.8740 . 1 1162 452 120 MET HA H 4.7300 . 1 1163 452 120 MET HB3 H 2.2800 . 2 1164 452 120 MET HG2 H 2.1210 . 2 1165 452 120 MET HG3 H 2.5570 . 2 1166 452 120 MET HE H 2.0500 . 1 1167 452 120 MET CA C 57.2000 . 1 1168 452 120 MET CG C 31.8780 . 1 1169 452 120 MET CE C 17.0110 . 1 1170 453 121 ARG H H 7.3450 . 1 1171 453 121 ARG HA H 4.0800 . 1 1172 453 121 ARG HB3 H 1.8620 . 2 1173 453 121 ARG HG2 H 1.6800 . 2 1174 453 121 ARG HG3 H 1.9030 . 2 1175 453 121 ARG HD2 H 3.1350 . 2 1176 453 121 ARG HD3 H 3.2770 . 2 1177 453 121 ARG CA C 57.2710 . 1 1178 453 121 ARG CB C 30.8570 . 1 1179 453 121 ARG CG C 27.1350 . 1 1180 453 121 ARG CD C 41.6960 . 1 1181 453 121 ARG N N 115.9580 . 1 1182 454 122 PHE H H 9.2420 . 1 1183 454 122 PHE HA H 3.9400 . 1 1184 454 122 PHE HB2 H 2.1400 . 2 1185 454 122 PHE HB3 H 2.3490 . 2 1186 454 122 PHE HD1 H 7.1480 . 3 1187 454 122 PHE HE1 H 7.5270 . 3 1188 454 122 PHE HZ H 7.2960 . 1 1189 454 122 PHE CA C 60.6950 . 1 1190 454 122 PHE CB C 39.3160 . 1 1191 454 122 PHE CD1 C 132.2950 . 1 1192 454 122 PHE CE1 C 131.2170 . 1 1193 454 122 PHE CZ C 129.7080 . 1 1194 454 122 PHE N N 122.5100 . 1 1195 455 123 ALA H H 7.4570 . 1 1196 455 123 ALA HA H 4.0970 . 1 1197 455 123 ALA HB H 1.5470 . 1 1198 455 123 ALA CA C 53.7220 . 1 1199 455 123 ALA CB C 17.7190 . 1 1200 455 123 ALA N N 117.3640 . 1 1201 456 124 LYS H H 6.9970 . 1 1202 456 124 LYS HA H 4.3600 . 1 1203 456 124 LYS HB2 H 0.9240 . 2 1204 456 124 LYS HB3 H 2.2070 . 2 1205 456 124 LYS HG2 H 1.1500 . 2 1206 456 124 LYS HG3 H 1.2200 . 2 1207 456 124 LYS HE3 H 3.0100 . 2 1208 456 124 LYS CB C 29.1100 . 1 1209 456 124 LYS N N 114.6230 . 1 1210 457 125 MET H H 7.0600 . 1 1211 457 125 MET HA H 4.5510 . 1 1212 457 125 MET HB2 H 1.8030 . 2 1213 457 125 MET HB3 H 1.9230 . 2 1214 457 125 MET HG2 H 2.3680 . 2 1215 457 125 MET HG3 H 2.4730 . 2 1216 457 125 MET HE H 1.7060 . 1 1217 457 125 MET CA C 54.0140 . 1 1218 457 125 MET CB C 32.5910 . 1 1219 457 125 MET CG C 30.3630 . 1 1220 457 125 MET CE C 16.9100 . 1 1221 457 125 MET N N 121.9300 . 1 1222 458 126 PRO HA H 4.4100 . 1 1223 458 126 PRO HB2 H 1.9410 . 2 1224 458 126 PRO HB3 H 2.3240 . 2 1225 458 126 PRO HG2 H 1.9500 . 2 1226 458 126 PRO HG3 H 2.0190 . 2 1227 458 126 PRO HD2 H 3.7780 . 2 1228 458 126 PRO HD3 H 3.9360 . 2 1229 458 126 PRO CA C 63.0560 . 1 1230 458 126 PRO CB C 32.1090 . 1 1231 458 126 PRO CG C 27.2670 . 1 1232 458 126 PRO CD C 51.2490 . 1 1233 459 127 ASP H H 8.4190 . 1 1234 459 127 ASP HA H 4.5250 . 1 1235 459 127 ASP HB2 H 2.5260 . 2 1236 459 127 ASP HB3 H 2.7030 . 2 1237 459 127 ASP CA C 54.2420 . 1 1238 459 127 ASP CB C 41.5370 . 1 1239 459 127 ASP N N 121.3400 . 1 1240 460 128 GLU H H 7.8460 . 1 1241 460 128 GLU HA H 4.0930 . 1 1242 460 128 GLU HB2 H 1.8990 . 2 1243 460 128 GLU HB3 H 2.0300 . 2 1244 460 128 GLU HG3 H 2.1780 . 2 1245 460 128 GLU CA C 57.4680 . 1 1246 460 128 GLU CB C 31.2070 . 1 1247 460 128 GLU CG C 36.5880 . 1 1248 460 128 GLU N N 124.5480 . 1 stop_ save_