data_18297 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; E2 binding surface on Uba3 beta-grasp domain undergoes a conformational transition ; _BMRB_accession_number 18297 _BMRB_flat_file_name bmr18297.str _Entry_type original _Submission_date 2012-02-27 _Accession_date 2012-02-27 _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 Elgin Emine Sonay . 2 Peterson Francis C. . 3 Volkman Brian F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 485 "13C chemical shifts" 367 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-08-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'E2-binding surface on Uba3 -grasp domain undergoes a conformational transition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22821745 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elgin 'E. Sonay' . . 2 Sokmen Nazl . . 3 Peterson Francis C. . 4 Volkman Brian F. . 5 Da Cada . . 6 Haas Arthur L. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 80 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2482 _Page_last 2487 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Uba3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Uba3 $Uba3 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_Uba3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Uba3 _Molecular_mass 10658.173 _Mol_thiol_state 'not present' _Details 'The N-terminal DS dipeptide is a cloning artifact.' ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GSQLPQNIQFSPSAKLQEVL DYLTNSASLQMKSPAITATL EGKNRTLYLQSVTSIEERTR PNLSKTLKELGLVDGQELAV ADVTTPQTVLFKLHFTS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 346 GLY 2 347 SER 3 348 GLN 4 349 LEU 5 350 PRO 6 351 GLN 7 352 ASN 8 353 ILE 9 354 GLN 10 355 PHE 11 356 SER 12 357 PRO 13 358 SER 14 359 ALA 15 360 LYS 16 361 LEU 17 362 GLN 18 363 GLU 19 364 VAL 20 365 LEU 21 366 ASP 22 367 TYR 23 368 LEU 24 369 THR 25 370 ASN 26 371 SER 27 372 ALA 28 373 SER 29 374 LEU 30 375 GLN 31 376 MET 32 377 LYS 33 378 SER 34 379 PRO 35 380 ALA 36 381 ILE 37 382 THR 38 383 ALA 39 384 THR 40 385 LEU 41 386 GLU 42 387 GLY 43 388 LYS 44 389 ASN 45 390 ARG 46 391 THR 47 392 LEU 48 393 TYR 49 394 LEU 50 395 GLN 51 396 SER 52 397 VAL 53 398 THR 54 399 SER 55 400 ILE 56 401 GLU 57 402 GLU 58 403 ARG 59 404 THR 60 405 ARG 61 406 PRO 62 407 ASN 63 408 LEU 64 409 SER 65 410 LYS 66 411 THR 67 412 LEU 68 413 LYS 69 414 GLU 70 415 LEU 71 416 GLY 72 417 LEU 73 418 VAL 74 419 ASP 75 420 GLY 76 421 GLN 77 422 GLU 78 423 LEU 79 424 ALA 80 425 VAL 81 426 ALA 82 427 ASP 83 428 VAL 84 429 THR 85 430 THR 86 431 PRO 87 432 GLN 88 433 THR 89 434 VAL 90 435 LEU 91 436 PHE 92 437 LYS 93 438 LEU 94 439 HIS 95 440 PHE 96 441 THR 97 442 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1R4M "Appbp1-Uba3-Nedd8, An E1-Ubiquitin-Like Protein Complex" 98.97 431 100.00 100.00 2.48e-56 PDB 1R4N "Appbp1-Uba3-Nedd8, An E1-Ubiquitin-Like Protein Complex With Atp" 98.97 431 100.00 100.00 2.48e-56 PDB 1TT5 "Structure Of Appbp1-Uba3-Ubc12n26: A Unique E1-E2 Interaction Required For Optimal Conjugation Of The Ubiquitin-Like Protein Ne" 98.97 434 100.00 100.00 3.00e-56 PDB 1Y8X "Structural Basis For Recruitment Of Ubc12 By An E2-Binding Domain In Nedd8's E1" 98.97 98 97.92 97.92 1.02e-58 PDB 1YOV "Insights Into The Ubiquitin Transfer Cascade From The Refined Structure Of The Activating Enzyme For Nedd8" 98.97 444 100.00 100.00 3.15e-56 PDB 2LQ7 "E2 Binding Surface On Uba3 Beta-grasp Domain Undergoes A Conformational Transition" 100.00 97 100.00 100.00 1.03e-61 PDB 2NVU "Structure Of Appbp1-Uba3~nedd8-Nedd8-Mgatp-Ubc12(C111a), A Trapped Ubiquitin-Like Protein Activation Complex" 98.97 805 100.00 100.00 5.82e-54 PDB 3DBH "Structural Dissection Of A Gating Mechanism Preventing Misactivation Of Ubiquitin By Nedd8's E1 (Appbp1- Uba3arg190ala-Nedd8ala" 98.97 434 100.00 100.00 3.00e-56 PDB 3DBL "Structural Dissection Of A Gating Mechanism Preventing Misactivation Of Ubiquitin By Nedd8's E1 (Appbp1- Uba3arg190wt-Nedd8ala7" 98.97 434 100.00 100.00 3.20e-56 PDB 3DBR "Structural Dissection Of A Gating Mechanism Preventing Misactivation Of Ubiquitin By Nedd8's E1 (Appbp1- Uba3arg190gln-Nedd8ala" 98.97 434 100.00 100.00 3.00e-56 PDB 3FN1 "E2-Ring Expansion Of The Nedd8 Cascade Confers Specificity To Cullin Modification" 98.97 98 97.92 97.92 1.02e-58 PDB 3GZN "Structure Of Nedd8-Activating Enzyme In Complex With Nedd8 And Mln4924" 98.97 463 100.00 100.00 3.90e-56 DBJ BAA33144 "Nedd8-activating enzyme hUba3 [Homo sapiens]" 98.97 442 100.00 100.00 3.02e-56 DBJ BAC27905 "unnamed protein product [Mus musculus]" 97.94 441 100.00 100.00 1.19e-55 DBJ BAC33258 "unnamed protein product [Mus musculus]" 97.94 462 98.95 100.00 6.97e-55 DBJ BAE35036 "unnamed protein product [Mus musculus]" 97.94 462 100.00 100.00 1.46e-55 DBJ BAE38920 "unnamed protein product [Mus musculus]" 97.94 448 100.00 100.00 1.24e-55 EMBL CAB55996 "hypothetical protein [Homo sapiens]" 98.97 463 100.00 100.00 4.06e-56 EMBL CAG38568 "UBE1C [Homo sapiens]" 98.97 463 100.00 100.00 4.06e-56 EMBL CAH90059 "hypothetical protein [Pongo abelii]" 98.97 422 98.96 100.00 7.24e-56 EMBL CAH92113 "hypothetical protein [Pongo abelii]" 98.97 463 98.96 100.00 1.46e-55 EMBL CAH92482 "hypothetical protein [Pongo abelii]" 98.97 449 98.96 100.00 1.26e-55 GB AAC27323 "NEDD8-conjugating enzyme [Mus musculus]" 97.94 441 100.00 100.00 1.19e-55 GB AAC27648 "UBA3 [Homo sapiens]" 98.97 442 100.00 100.00 3.02e-56 GB AAH02002 "Ubiquitin-like modifier activating enzyme 3 [Mus musculus]" 97.94 441 100.00 100.00 1.19e-55 GB AAH22853 "Ubiquitin-like modifier activating enzyme 3 [Homo sapiens]" 98.97 463 100.00 100.00 3.77e-56 GB AAH80776 "Uba3 protein, partial [Mus musculus]" 97.94 438 100.00 100.00 1.25e-55 REF NP_001069042 "NEDD8-activating enzyme E1 catalytic subunit [Bos taurus]" 98.97 463 100.00 100.00 3.90e-56 REF NP_001104576 "NEDD8-activating enzyme E1 catalytic subunit isoform 2 [Mus musculus]" 97.94 448 100.00 100.00 1.24e-55 REF NP_001126234 "NEDD8-activating enzyme E1 catalytic subunit isoform 2 [Pongo abelii]" 98.97 463 98.96 100.00 1.46e-55 REF NP_001128861 "NEDD8-activating enzyme E1 catalytic subunit isoform 1 [Pongo abelii]" 98.97 449 98.96 100.00 1.26e-55 REF NP_001252890 "NEDD8-activating enzyme E1 catalytic subunit [Macaca mulatta]" 98.97 463 100.00 100.00 3.90e-56 SP Q5R4A0 "RecName: Full=NEDD8-activating enzyme E1 catalytic subunit; AltName: Full=NEDD8-activating enzyme E1C; AltName: Full=Ubiquitin-" 98.97 463 98.96 100.00 1.46e-55 SP Q8C878 "RecName: Full=NEDD8-activating enzyme E1 catalytic subunit; AltName: Full=NEDD8-activating enzyme E1C; AltName: Full=Ubiquitin-" 97.94 462 100.00 100.00 1.46e-55 SP Q8TBC4 "RecName: Full=NEDD8-activating enzyme E1 catalytic subunit; AltName: Full=NEDD8-activating enzyme E1C; AltName: Full=Ubiquitin-" 98.97 463 100.00 100.00 3.90e-56 SP Q99MI7 "RecName: Full=NEDD8-activating enzyme E1 catalytic subunit; AltName: Full=NEDD8-activating enzyme E1C; AltName: Full=Ubiquitin-" 97.94 462 100.00 100.00 1.46e-55 TPG DAA17089 "TPA: ubiquitin-activating enzyme 3 [Bos taurus]" 98.97 463 100.00 100.00 3.90e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Uba3 Humans 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 $Uba3 'recombinant technology' . Escherichia coli SG13009[pREP4] pQE30 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 $Uba3 0.4 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium azide' 90 % 'natural abundance' 'sodium azide' 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 127 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Uba3 _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 1 347 2 SER HA H 4.570 0.02 1 2 347 2 SER HB2 H 3.918 0.02 2 3 347 2 SER HB3 H 4.061 0.02 2 4 347 2 SER C C 174.335 0.10 1 5 347 2 SER CA C 58.350 0.10 1 6 347 2 SER CB C 63.999 0.10 1 7 348 3 GLN H H 8.532 0.02 1 8 348 3 GLN HA H 4.430 0.02 1 9 348 3 GLN HB2 H 1.988 0.02 2 10 348 3 GLN HB3 H 2.106 0.02 2 11 348 3 GLN HG2 H 2.383 0.02 2 12 348 3 GLN HG3 H 2.383 0.02 2 13 348 3 GLN C C 175.651 0.10 1 14 348 3 GLN CA C 55.743 0.10 1 15 348 3 GLN CB C 29.750 0.10 1 16 348 3 GLN CG C 33.942 0.10 1 17 348 3 GLN N N 122.478 0.10 1 18 349 4 LEU H H 8.403 0.02 1 19 349 4 LEU HA H 4.634 0.02 1 20 349 4 LEU HB2 H 1.568 0.02 2 21 349 4 LEU HB3 H 1.617 0.02 2 22 349 4 LEU HG H 1.703 0.02 1 23 349 4 LEU C C 175.324 0.10 1 24 349 4 LEU CA C 53.197 0.10 1 25 349 4 LEU CB C 41.867 0.10 1 26 349 4 LEU CG C 27.624 0.10 1 27 349 4 LEU N N 125.369 0.10 1 28 350 5 PRO HA H 4.360 0.02 1 29 350 5 PRO HB2 H 1.739 0.02 2 30 350 5 PRO HB3 H 1.972 0.02 2 31 350 5 PRO HG2 H 1.971 0.02 2 32 350 5 PRO HG3 H 2.077 0.02 2 33 350 5 PRO HD2 H 3.638 0.02 2 34 350 5 PRO HD3 H 3.924 0.02 2 35 350 5 PRO C C 176.639 0.10 1 36 350 5 PRO CA C 62.748 0.10 1 37 350 5 PRO CB C 32.319 0.10 1 38 350 5 PRO CG C 27.525 0.10 1 39 350 5 PRO CD C 50.774 0.10 1 40 351 6 GLN H H 8.255 0.02 1 41 351 6 GLN HA H 4.428 0.02 1 42 351 6 GLN HB2 H 2.099 0.02 2 43 351 6 GLN HB3 H 1.871 0.02 2 44 351 6 GLN HG2 H 2.346 0.02 2 45 351 6 GLN HG3 H 2.346 0.02 2 46 351 6 GLN C C 175.898 0.10 1 47 351 6 GLN CA C 55.678 0.10 1 48 351 6 GLN CB C 30.054 0.10 1 49 351 6 GLN CG C 33.944 0.10 1 50 351 6 GLN N N 121.707 0.10 1 51 352 7 ASN H H 8.860 0.02 1 52 352 7 ASN HA H 5.470 0.02 1 53 352 7 ASN HB2 H 2.652 0.02 2 54 352 7 ASN HB3 H 2.834 0.02 2 55 352 7 ASN C C 175.324 0.10 1 56 352 7 ASN CA C 54.009 0.10 1 57 352 7 ASN CB C 40.414 0.10 1 58 352 7 ASN N N 123.275 0.10 1 59 353 8 ILE H H 8.808 0.02 1 60 353 8 ILE HA H 4.625 0.02 1 61 353 8 ILE HB H 1.704 0.02 1 62 353 8 ILE HG12 H 1.565 0.02 2 63 353 8 ILE HG13 H 1.044 0.02 2 64 353 8 ILE HG2 H 0.839 0.02 1 65 353 8 ILE HD1 H 0.544 0.02 1 66 353 8 ILE C C 173.669 0.10 1 67 353 8 ILE CA C 60.201 0.10 1 68 353 8 ILE CB C 41.404 0.10 1 69 353 8 ILE CG1 C 25.853 0.10 1 70 353 8 ILE CG2 C 18.730 0.10 1 71 353 8 ILE CD1 C 12.962 0.10 1 72 353 8 ILE N N 119.104 0.10 1 73 354 9 GLN H H 8.021 0.02 1 74 354 9 GLN HA H 5.586 0.02 1 75 354 9 GLN HB2 H 1.799 0.02 2 76 354 9 GLN HB3 H 1.799 0.02 2 77 354 9 GLN HG2 H 2.142 0.02 2 78 354 9 GLN HG3 H 2.142 0.02 2 79 354 9 GLN C C 174.274 0.10 1 80 354 9 GLN CA C 54.491 0.10 1 81 354 9 GLN CB C 31.120 0.10 1 82 354 9 GLN CG C 33.942 0.10 1 83 354 9 GLN N N 122.671 0.10 1 84 355 10 PHE H H 8.403 0.02 1 85 355 10 PHE HA H 4.635 0.02 1 86 355 10 PHE HB2 H 3.240 0.02 2 87 355 10 PHE HB3 H 2.289 0.02 2 88 355 10 PHE HD1 H 7.001 0.02 3 89 355 10 PHE HD2 H 7.001 0.02 3 90 355 10 PHE HE1 H 6.923 0.02 3 91 355 10 PHE HE2 H 6.923 0.02 3 92 355 10 PHE HZ H 6.840 0.02 1 93 355 10 PHE C C 174.715 0.10 1 94 355 10 PHE CA C 57.226 0.10 1 95 355 10 PHE CB C 45.969 0.10 1 96 355 10 PHE CD2 C 131.532 0.10 3 97 355 10 PHE CE2 C 131.273 0.10 3 98 355 10 PHE CZ C 128.683 0.10 1 99 355 10 PHE N N 120.679 0.10 1 100 356 11 SER H H 8.757 0.02 1 101 356 11 SER HA H 5.020 0.02 1 102 356 11 SER HB2 H 3.811 0.02 2 103 356 11 SER HB3 H 4.131 0.02 2 104 356 11 SER C C 174.917 0.10 1 105 356 11 SER CA C 56.110 0.10 1 106 356 11 SER CB C 63.879 0.10 1 107 356 11 SER N N 116.116 0.10 1 108 357 12 PRO HA H 3.776 0.02 1 109 357 12 PRO HB2 H 1.622 0.02 2 110 357 12 PRO HB3 H 1.256 0.02 2 111 357 12 PRO HG2 H 1.410 0.02 2 112 357 12 PRO HG3 H 1.858 0.02 2 113 357 12 PRO HD2 H 3.919 0.02 2 114 357 12 PRO HD3 H 3.593 0.02 2 115 357 12 PRO C C 176.155 0.10 1 116 357 12 PRO CA C 64.886 0.10 1 117 357 12 PRO CB C 31.222 0.10 1 118 357 12 PRO CG C 26.817 0.10 1 119 357 12 PRO CD C 50.771 0.10 1 120 358 13 SER H H 7.636 0.02 1 121 358 13 SER HA H 4.388 0.02 1 122 358 13 SER HB2 H 3.902 0.02 2 123 358 13 SER HB3 H 3.958 0.02 2 124 358 13 SER C C 173.972 0.10 1 125 358 13 SER CA C 57.728 0.10 1 126 358 13 SER CB C 63.879 0.10 1 127 358 13 SER N N 107.859 0.10 1 128 359 14 ALA H H 7.937 0.02 1 129 359 14 ALA HA H 4.320 0.02 1 130 359 14 ALA HB H 1.500 0.02 1 131 359 14 ALA C C 177.288 0.10 1 132 359 14 ALA CA C 52.849 0.10 1 133 359 14 ALA CB C 19.372 0.10 1 134 359 14 ALA N N 126.012 0.10 1 135 360 15 LYS H H 8.523 0.02 1 136 360 15 LYS HA H 4.751 0.02 1 137 360 15 LYS HB2 H 2.199 0.02 2 138 360 15 LYS HB3 H 1.743 0.02 2 139 360 15 LYS C C 179.638 0.10 1 140 360 15 LYS CA C 54.815 0.10 1 141 360 15 LYS CB C 33.127 0.10 1 142 360 15 LYS N N 119.699 0.10 1 143 361 16 LEU H H 8.383 0.02 1 144 361 16 LEU HA H 3.828 0.02 1 145 361 16 LEU HB2 H 2.215 0.02 2 146 361 16 LEU HB3 H 1.253 0.02 2 147 361 16 LEU HG H 0.688 0.02 1 148 361 16 LEU HD1 H 1.504 0.02 2 149 361 16 LEU HD2 H 0.659 0.02 2 150 361 16 LEU C C 178.714 0.10 1 151 361 16 LEU CA C 58.321 0.10 1 152 361 16 LEU CB C 40.240 0.10 1 153 361 16 LEU CG C 27.145 0.10 1 154 361 16 LEU CD1 C 26.495 0.10 2 155 361 16 LEU CD2 C 22.290 0.10 2 156 361 16 LEU N N 123.297 0.10 1 157 362 17 GLN H H 8.766 0.02 1 158 362 17 GLN HA H 3.621 0.02 1 159 362 17 GLN HB2 H 1.762 0.02 2 160 362 17 GLN HB3 H 2.300 0.02 2 161 362 17 GLN HG2 H 2.281 0.02 2 162 362 17 GLN HG3 H 2.281 0.02 2 163 362 17 GLN C C 176.370 0.10 1 164 362 17 GLN CA C 58.547 0.10 1 165 362 17 GLN CB C 29.442 0.10 1 166 362 17 GLN CG C 32.971 0.10 1 167 362 17 GLN N N 117.900 0.10 1 168 363 18 GLU H H 7.783 0.02 1 169 363 18 GLU HA H 4.201 0.02 1 170 363 18 GLU HB2 H 2.368 0.02 2 171 363 18 GLU HB3 H 2.265 0.02 2 172 363 18 GLU HG2 H 2.430 0.02 2 173 363 18 GLU HG3 H 2.488 0.02 2 174 363 18 GLU C C 180.135 0.10 1 175 363 18 GLU CA C 59.669 0.10 1 176 363 18 GLU CB C 29.870 0.10 1 177 363 18 GLU CG C 38.147 0.10 1 178 363 18 GLU N N 116.341 0.10 1 179 364 19 VAL H H 7.224 0.02 1 180 364 19 VAL HA H 3.421 0.02 1 181 364 19 VAL HB H 2.052 0.02 1 182 364 19 VAL HG1 H 0.491 0.02 2 183 364 19 VAL HG2 H -0.020 0.02 2 184 364 19 VAL C C 177.380 0.10 1 185 364 19 VAL CA C 65.433 0.10 1 186 364 19 VAL CB C 30.964 0.10 1 187 364 19 VAL CG1 C 19.697 0.10 2 188 364 19 VAL CG2 C 20.991 0.10 2 189 364 19 VAL N N 120.647 0.10 1 190 365 20 LEU H H 7.517 0.02 1 191 365 20 LEU HA H 3.916 0.02 1 192 365 20 LEU HB2 H 1.930 0.02 2 193 365 20 LEU HB3 H 1.174 0.02 2 194 365 20 LEU HG H 1.646 0.02 1 195 365 20 LEU HD1 H 0.760 0.02 2 196 365 20 LEU HD2 H 0.894 0.02 2 197 365 20 LEU C C 178.974 0.10 1 198 365 20 LEU CA C 58.612 0.10 1 199 365 20 LEU CB C 41.425 0.10 1 200 365 20 LEU CG C 27.145 0.10 1 201 365 20 LEU CD1 C 26.170 0.10 2 202 365 20 LEU CD2 C 24.711 0.10 2 203 365 20 LEU N N 120.743 0.10 1 204 366 21 ASP H H 8.805 0.02 1 205 366 21 ASP HA H 4.306 0.02 1 206 366 21 ASP HB2 H 2.756 0.02 2 207 366 21 ASP HB3 H 2.756 0.02 2 208 366 21 ASP C C 177.992 0.10 1 209 366 21 ASP CA C 57.405 0.10 1 210 366 21 ASP CB C 40.265 0.10 1 211 366 21 ASP N N 119.329 0.10 1 212 367 22 TYR H H 7.718 0.02 1 213 367 22 TYR HA H 4.305 0.02 1 214 367 22 TYR HB2 H 3.519 0.02 2 215 367 22 TYR HB3 H 3.519 0.02 2 216 367 22 TYR HD1 H 7.069 0.02 3 217 367 22 TYR HD2 H 7.069 0.02 3 218 367 22 TYR HE1 H 6.799 0.02 3 219 367 22 TYR HE2 H 6.799 0.02 3 220 367 22 TYR C C 177.701 0.10 1 221 367 22 TYR CA C 61.777 0.10 1 222 367 22 TYR CB C 38.801 0.10 1 223 367 22 TYR CD2 C 133.085 0.10 3 224 367 22 TYR CE2 C 118.843 0.10 3 225 367 22 TYR N N 121.643 0.10 1 226 368 23 LEU H H 8.060 0.02 1 227 368 23 LEU HA H 3.910 0.02 1 228 368 23 LEU HB2 H 1.598 0.02 2 229 368 23 LEU HB3 H 2.015 0.02 2 230 368 23 LEU HG H 2.161 0.02 1 231 368 23 LEU HD1 H 0.735 0.02 2 232 368 23 LEU HD2 H 0.604 0.02 2 233 368 23 LEU C C 178.019 0.10 1 234 368 23 LEU CA C 57.773 0.10 1 235 368 23 LEU CB C 42.032 0.10 1 236 368 23 LEU CG C 26.492 0.10 1 237 368 23 LEU CD1 C 26.817 0.10 2 238 368 23 LEU CD2 C 22.609 0.10 2 239 368 23 LEU N N 118.414 0.10 1 240 369 24 THR H H 8.017 0.02 1 241 369 24 THR HA H 4.507 0.02 1 242 369 24 THR HB H 4.316 0.02 1 243 369 24 THR HG2 H 1.142 0.02 1 244 369 24 THR C C 176.576 0.10 1 245 369 24 THR CA C 63.245 0.10 1 246 369 24 THR CB C 70.517 0.10 1 247 369 24 THR CG2 C 21.150 0.10 1 248 369 24 THR N N 106.606 0.10 1 249 370 25 ASN H H 8.149 0.02 1 250 370 25 ASN HA H 4.846 0.02 1 251 370 25 ASN HB2 H 2.831 0.02 2 252 370 25 ASN HB3 H 2.932 0.02 2 253 370 25 ASN C C 176.455 0.10 1 254 370 25 ASN CA C 53.944 0.10 1 255 370 25 ASN CB C 39.718 0.10 1 256 370 25 ASN N N 118.847 0.10 1 257 371 26 SER H H 7.889 0.02 1 258 371 26 SER HA H 4.375 0.02 1 259 371 26 SER HB2 H 3.763 0.02 2 260 371 26 SER HB3 H 3.763 0.02 2 261 371 26 SER C C 176.257 0.10 1 262 371 26 SER CA C 59.603 0.10 1 263 371 26 SER CB C 63.792 0.10 1 264 371 26 SER N N 116.888 0.10 1 265 372 27 ALA H H 8.836 0.02 1 266 372 27 ALA HA H 4.228 0.02 1 267 372 27 ALA HB H 1.509 0.02 1 268 372 27 ALA C C 178.538 0.10 1 269 372 27 ALA CA C 54.491 0.10 1 270 372 27 ALA CB C 18.772 0.10 1 271 372 27 ALA N N 128.743 0.10 1 272 373 28 SER H H 8.069 0.02 1 273 373 28 SER HA H 4.426 0.02 1 274 373 28 SER HB2 H 3.925 0.02 2 275 373 28 SER HB3 H 3.925 0.02 2 276 373 28 SER C C 174.548 0.10 1 277 373 28 SER CA C 59.415 0.10 1 278 373 28 SER CB C 63.394 0.10 1 279 373 28 SER N N 110.751 0.10 1 280 374 29 LEU H H 7.547 0.02 1 281 374 29 LEU HA H 4.465 0.02 1 282 374 29 LEU HB2 H 1.650 0.02 2 283 374 29 LEU HB3 H 1.803 0.02 2 284 374 29 LEU HG H 1.670 0.02 1 285 374 29 LEU HD1 H 1.071 0.02 2 286 374 29 LEU HD2 H 1.054 0.02 2 287 374 29 LEU C C 175.716 0.10 1 288 374 29 LEU CA C 56.132 0.10 1 289 374 29 LEU CB C 44.295 0.10 1 290 374 29 LEU CG C 26.587 0.10 1 291 374 29 LEU CD1 C 26.040 0.10 2 292 374 29 LEU CD2 C 24.243 0.10 2 293 374 29 LEU N N 122.012 0.10 1 294 375 30 GLN H H 8.060 0.02 1 295 375 30 GLN HA H 4.003 0.02 1 296 375 30 GLN HB2 H 1.982 0.02 2 297 375 30 GLN HB3 H 2.153 0.02 2 298 375 30 GLN HG2 H 2.270 0.02 2 299 375 30 GLN HG3 H 2.310 0.02 2 300 375 30 GLN C C 175.498 0.10 1 301 375 30 GLN CA C 56.434 0.10 1 302 375 30 GLN CB C 27.948 0.10 1 303 375 30 GLN CG C 34.746 0.10 1 304 375 30 GLN N N 116.052 0.10 1 305 376 31 MET H H 8.211 0.02 1 306 376 31 MET HA H 4.283 0.02 1 307 376 31 MET HB2 H 1.489 0.02 2 308 376 31 MET HB3 H 1.630 0.02 2 309 376 31 MET HG2 H 1.657 0.02 2 310 376 31 MET HG3 H 1.657 0.02 2 311 376 31 MET C C 175.843 0.10 1 312 376 31 MET CA C 57.728 0.10 1 313 376 31 MET CB C 33.451 0.10 1 314 376 31 MET CG C 33.127 0.10 1 315 376 31 MET N N 117.691 0.10 1 316 377 32 LYS H H 9.461 0.02 1 317 377 32 LYS HA H 4.414 0.02 1 318 377 32 LYS HB2 H 1.794 0.02 2 319 377 32 LYS HB3 H 1.889 0.02 2 320 377 32 LYS HG2 H 1.442 0.02 2 321 377 32 LYS HG3 H 1.492 0.02 2 322 377 32 LYS HD2 H 1.658 0.02 2 323 377 32 LYS HD3 H 1.658 0.02 2 324 377 32 LYS HE2 H 3.011 0.02 2 325 377 32 LYS HE3 H 3.011 0.02 2 326 377 32 LYS C C 177.837 0.10 1 327 377 32 LYS CA C 58.052 0.10 1 328 377 32 LYS CB C 34.994 0.10 1 329 377 32 LYS CG C 24.946 0.10 1 330 377 32 LYS CD C 28.759 0.10 1 331 377 32 LYS CE C 42.031 0.10 1 332 377 32 LYS N N 122.028 0.10 1 333 378 33 SER H H 10.101 0.02 1 334 378 33 SER HA H 4.650 0.02 1 335 378 33 SER HB2 H 3.700 0.02 2 336 378 33 SER HB3 H 3.820 0.02 2 337 378 33 SER C C 172.026 0.10 1 338 378 33 SER CA C 55.038 0.10 1 339 378 33 SER CB C 62.908 0.10 1 340 378 33 SER N N 115.056 0.10 1 341 379 34 PRO HA H 5.043 0.02 1 342 379 34 PRO HB2 H 1.715 0.02 2 343 379 34 PRO HB3 H 2.199 0.02 2 344 379 34 PRO HG2 H 1.676 0.02 2 345 379 34 PRO HG3 H 1.906 0.02 2 346 379 34 PRO HD2 H 3.195 0.02 2 347 379 34 PRO HD3 H 3.584 0.02 2 348 379 34 PRO C C 175.422 0.10 1 349 379 34 PRO CA C 63.792 0.10 1 350 379 34 PRO CB C 33.703 0.10 1 351 379 34 PRO CG C 27.624 0.10 1 352 379 34 PRO CD C 49.807 0.10 1 353 380 35 ALA H H 8.894 0.02 1 354 380 35 ALA HA H 5.137 0.02 1 355 380 35 ALA HB H 1.538 0.02 1 356 380 35 ALA C C 177.313 0.10 1 357 380 35 ALA CA C 50.661 0.10 1 358 380 35 ALA CB C 22.118 0.10 1 359 380 35 ALA N N 121.498 0.10 1 360 381 36 ILE H H 9.038 0.02 1 361 381 36 ILE HA H 4.967 0.02 1 362 381 36 ILE HB H 1.763 0.02 1 363 381 36 ILE HG12 H 1.697 0.02 2 364 381 36 ILE HG13 H 1.697 0.02 2 365 381 36 ILE HG2 H 0.897 0.02 1 366 381 36 ILE HD1 H 0.749 0.02 1 367 381 36 ILE C C 175.314 0.10 1 368 381 36 ILE CA C 61.056 0.10 1 369 381 36 ILE CB C 41.364 0.10 1 370 381 36 ILE CG1 C 27.080 0.10 1 371 381 36 ILE CG2 C 18.413 0.10 1 372 381 36 ILE CD1 C 14.195 0.10 1 373 381 36 ILE N N 120.470 0.10 1 374 382 37 THR H H 9.363 0.02 1 375 382 37 THR HA H 5.252 0.02 1 376 382 37 THR HB H 4.197 0.02 1 377 382 37 THR HG2 H 1.167 0.02 1 378 382 37 THR C C 172.289 0.10 1 379 382 37 THR CA C 60.977 0.10 1 380 382 37 THR CB C 71.919 0.10 1 381 382 37 THR CG2 C 21.320 0.10 1 382 382 37 THR N N 123.297 0.10 1 383 383 38 ALA H H 8.896 0.02 1 384 383 38 ALA HA H 4.935 0.02 1 385 383 38 ALA HB H 1.353 0.02 1 386 383 38 ALA C C 175.743 0.10 1 387 383 38 ALA CA C 51.147 0.10 1 388 383 38 ALA CB C 22.758 0.10 1 389 383 38 ALA N N 123.340 0.10 1 390 384 39 THR H H 8.968 0.02 1 391 384 39 THR HA H 4.892 0.02 1 392 384 39 THR HB H 4.016 0.02 1 393 384 39 THR HG2 H 1.028 0.02 1 394 384 39 THR C C 174.098 0.10 1 395 384 39 THR CA C 62.310 0.10 1 396 384 39 THR CB C 69.263 0.10 1 397 384 39 THR CG2 C 21.636 0.10 1 398 384 39 THR N N 118.815 0.10 1 399 385 40 LEU H H 8.667 0.02 1 400 385 40 LEU HA H 4.791 0.02 1 401 385 40 LEU HB2 H 1.583 0.02 2 402 385 40 LEU HB3 H 1.645 0.02 2 403 385 40 LEU HG H 1.514 0.02 1 404 385 40 LEU HD1 H 0.946 0.02 2 405 385 40 LEU C C 176.479 0.10 1 406 385 40 LEU CA C 53.944 0.10 1 407 385 40 LEU CB C 44.966 0.10 1 408 385 40 LEU CG C 27.157 0.10 1 409 385 40 LEU CD1 C 24.881 0.10 2 410 385 40 LEU N N 128.711 0.10 1 411 386 41 GLU H H 9.547 0.02 1 412 386 41 GLU HA H 3.936 0.02 1 413 386 41 GLU HB2 H 2.056 0.02 2 414 386 41 GLU HB3 H 2.254 0.02 2 415 386 41 GLU HG2 H 2.266 0.02 2 416 386 41 GLU HG3 H 2.266 0.02 2 417 386 41 GLU C C 176.878 0.10 1 418 386 41 GLU CA C 57.226 0.10 1 419 386 41 GLU CB C 27.735 0.10 1 420 386 41 GLU CG C 36.565 0.10 1 421 386 41 GLU N N 124.470 0.10 1 422 387 42 GLY H H 8.578 0.02 1 423 387 42 GLY HA2 H 4.152 0.02 2 424 387 42 GLY HA3 H 3.584 0.02 2 425 387 42 GLY C C 173.993 0.10 1 426 387 42 GLY CA C 45.596 0.10 1 427 387 42 GLY N N 104.068 0.10 1 428 388 43 LYS H H 7.826 0.02 1 429 388 43 LYS HA H 4.701 0.02 1 430 388 43 LYS HB2 H 1.826 0.02 2 431 388 43 LYS HB3 H 1.826 0.02 2 432 388 43 LYS HG2 H 1.452 0.02 2 433 388 43 LYS HG3 H 1.452 0.02 2 434 388 43 LYS HD2 H 1.724 0.02 2 435 388 43 LYS HD3 H 1.724 0.02 2 436 388 43 LYS HE2 H 3.063 0.02 2 437 388 43 LYS HE3 H 3.063 0.02 2 438 388 43 LYS C C 175.054 0.10 1 439 388 43 LYS CA C 54.491 0.10 1 440 388 43 LYS CB C 34.968 0.10 1 441 388 43 LYS CG C 24.552 0.10 1 442 388 43 LYS CD C 29.086 0.10 1 443 388 43 LYS CE C 42.454 0.10 1 444 388 43 LYS N N 120.422 0.10 1 445 389 44 ASN H H 8.827 0.02 1 446 389 44 ASN HA H 4.895 0.02 1 447 389 44 ASN HB2 H 2.601 0.02 2 448 389 44 ASN HB3 H 2.722 0.02 2 449 389 44 ASN C C 174.905 0.10 1 450 389 44 ASN CA C 53.944 0.10 1 451 389 44 ASN CB C 39.229 0.10 1 452 389 44 ASN N N 122.606 0.10 1 453 390 45 ARG H H 9.220 0.02 1 454 390 45 ARG HA H 4.756 0.02 1 455 390 45 ARG HB2 H 1.825 0.02 2 456 390 45 ARG HB3 H 1.825 0.02 2 457 390 45 ARG HG2 H 1.612 0.02 2 458 390 45 ARG HG3 H 1.713 0.02 2 459 390 45 ARG HD2 H 3.219 0.02 2 460 390 45 ARG HD3 H 3.219 0.02 2 461 390 45 ARG C C 175.224 0.10 1 462 390 45 ARG CA C 54.491 0.10 1 463 390 45 ARG CB C 32.973 0.10 1 464 390 45 ARG CG C 26.817 0.10 1 465 390 45 ARG CD C 43.651 0.10 1 466 390 45 ARG N N 125.867 0.10 1 467 391 46 THR H H 8.940 0.02 1 468 391 46 THR HA H 4.289 0.02 1 469 391 46 THR HB H 4.008 0.02 1 470 391 46 THR HG2 H 1.044 0.02 1 471 391 46 THR C C 174.010 0.10 1 472 391 46 THR CA C 63.509 0.10 1 473 391 46 THR CB C 68.716 0.10 1 474 391 46 THR CG2 C 22.607 0.10 1 475 391 46 THR N N 122.574 0.10 1 476 392 47 LEU H H 9.096 0.02 1 477 392 47 LEU HA H 4.339 0.02 1 478 392 47 LEU HB2 H 1.658 0.02 2 479 392 47 LEU HB3 H 1.373 0.02 2 480 392 47 LEU HG H 1.712 0.02 1 481 392 47 LEU HD1 H 0.838 0.02 2 482 392 47 LEU HD2 H 0.826 0.02 2 483 392 47 LEU C C 176.670 0.10 1 484 392 47 LEU CA C 56.132 0.10 1 485 392 47 LEU CB C 42.678 0.10 1 486 392 47 LEU CG C 27.300 0.10 1 487 392 47 LEU CD1 C 26.329 0.10 2 488 392 47 LEU CD2 C 23.092 0.10 2 489 392 47 LEU N N 128.647 0.10 1 490 393 48 TYR H H 7.562 0.02 1 491 393 48 TYR HA H 4.618 0.02 1 492 393 48 TYR HB2 H 2.194 0.02 2 493 393 48 TYR HB3 H 3.362 0.02 2 494 393 48 TYR HD1 H 7.002 0.02 3 495 393 48 TYR HD2 H 7.002 0.02 3 496 393 48 TYR HE1 H 6.788 0.02 3 497 393 48 TYR HE2 H 6.788 0.02 3 498 393 48 TYR C C 173.455 0.10 1 499 393 48 TYR CA C 59.415 0.10 1 500 393 48 TYR CB C 41.384 0.10 1 501 393 48 TYR CD1 C 132.567 0.10 3 502 393 48 TYR CE1 C 118.584 0.10 3 503 393 48 TYR N N 113.514 0.10 1 504 402 57 GLU H H 8.645 0.02 1 505 402 57 GLU N N 128.181 0.10 1 506 403 58 ARG H H 8.278 0.02 1 507 403 58 ARG HA H 4.302 0.02 1 508 403 58 ARG HB2 H 2.052 0.02 2 509 403 58 ARG HB3 H 2.052 0.02 2 510 403 58 ARG HG2 H 1.839 0.02 2 511 403 58 ARG HG3 H 1.839 0.02 2 512 403 58 ARG HD2 H 3.288 0.02 2 513 403 58 ARG HD3 H 3.288 0.02 2 514 403 58 ARG CA C 58.321 0.10 1 515 403 58 ARG CB C 31.165 0.10 1 516 403 58 ARG CG C 27.624 0.10 1 517 403 58 ARG CD C 43.648 0.10 1 518 403 58 ARG N N 117.080 0.10 1 519 404 59 THR H H 8.301 0.02 1 520 404 59 THR HA H 4.932 0.02 1 521 404 59 THR HB H 4.531 0.02 1 522 404 59 THR HG2 H 1.158 0.02 1 523 404 59 THR CG2 C 22.609 0.10 1 524 404 59 THR N N 108.390 0.10 1 525 405 60 ARG H H 8.549 0.02 1 526 405 60 ARG N N 126.639 0.10 1 527 406 61 PRO HA H 4.431 0.02 1 528 406 61 PRO HB2 H 2.473 0.02 2 529 406 61 PRO HB3 H 1.794 0.02 2 530 406 61 PRO HG2 H 2.005 0.02 2 531 406 61 PRO HG3 H 2.127 0.02 2 532 406 61 PRO HD2 H 3.393 0.02 2 533 406 61 PRO HD3 H 3.802 0.02 2 534 406 61 PRO C C 178.434 0.10 1 535 406 61 PRO CA C 65.980 0.10 1 536 406 61 PRO CB C 31.348 0.10 1 537 406 61 PRO CG C 28.595 0.10 1 538 406 61 PRO CD C 51.808 0.10 1 539 407 62 ASN H H 8.481 0.02 1 540 407 62 ASN HA H 4.390 0.02 1 541 407 62 ASN HB2 H 2.669 0.02 2 542 407 62 ASN HB3 H 3.490 0.02 2 543 407 62 ASN C C 177.863 0.10 1 544 407 62 ASN CA C 55.308 0.10 1 545 407 62 ASN CB C 37.530 0.10 1 546 407 62 ASN N N 114.574 0.10 1 547 408 63 LEU H H 8.022 0.02 1 548 408 63 LEU HA H 3.861 0.02 1 549 408 63 LEU HB2 H 1.309 0.02 2 550 408 63 LEU HB3 H 1.870 0.02 2 551 408 63 LEU HG H 1.341 0.02 1 552 408 63 LEU HD1 H 0.476 0.02 2 553 408 63 LEU HD2 H 0.098 0.02 2 554 408 63 LEU C C 177.708 0.10 1 555 408 63 LEU CA C 57.667 0.10 1 556 408 63 LEU CB C 41.706 0.10 1 557 408 63 LEU CG C 26.587 0.10 1 558 408 63 LEU CD1 C 24.559 0.10 2 559 408 63 LEU CD2 C 21.315 0.10 2 560 408 63 LEU N N 115.667 0.10 1 561 409 64 SER H H 7.232 0.02 1 562 409 64 SER HA H 4.588 0.02 1 563 409 64 SER HB2 H 4.007 0.02 2 564 409 64 SER HB3 H 4.047 0.02 2 565 409 64 SER C C 173.870 0.10 1 566 409 64 SER CA C 58.321 0.10 1 567 409 64 SER CB C 63.855 0.10 1 568 409 64 SER N N 109.209 0.10 1 569 410 65 LYS H H 7.543 0.02 1 570 410 65 LYS HA H 4.609 0.02 1 571 410 65 LYS HB2 H 1.777 0.02 2 572 410 65 LYS HB3 H 2.002 0.02 2 573 410 65 LYS HG2 H 1.481 0.02 2 574 410 65 LYS HG3 H 1.694 0.02 2 575 410 65 LYS HD2 H 1.647 0.02 2 576 410 65 LYS HD3 H 1.647 0.02 2 577 410 65 LYS HE2 H 2.943 0.02 2 578 410 65 LYS HE3 H 2.943 0.02 2 579 410 65 LYS C C 175.946 0.10 1 580 410 65 LYS CA C 55.463 0.10 1 581 410 65 LYS CB C 34.422 0.10 1 582 410 65 LYS CG C 26.006 0.10 1 583 410 65 LYS CD C 29.243 0.10 1 584 410 65 LYS CE C 42.514 0.10 1 585 410 65 LYS N N 122.735 0.10 1 586 411 66 THR H H 8.980 0.02 1 587 411 66 THR HA H 5.003 0.02 1 588 411 66 THR HB H 4.755 0.02 1 589 411 66 THR HG2 H 1.242 0.02 1 590 411 66 THR C C 176.038 0.10 1 591 411 66 THR CA C 60.221 0.10 1 592 411 66 THR CB C 70.956 0.10 1 593 411 66 THR CG2 C 22.288 0.10 1 594 411 66 THR N N 110.944 0.10 1 595 412 67 LEU H H 8.434 0.02 1 596 412 67 LEU HA H 3.961 0.02 1 597 412 67 LEU HB2 H 2.097 0.02 2 598 412 67 LEU HB3 H 1.425 0.02 2 599 412 67 LEU HG H 2.023 0.02 1 600 412 67 LEU HD1 H 0.786 0.02 2 601 412 67 LEU HD2 H 0.510 0.02 2 602 412 67 LEU C C 179.227 0.10 1 603 412 67 LEU CA C 58.321 0.10 1 604 412 67 LEU CB C 39.914 0.10 1 605 412 67 LEU CG C 26.170 0.10 1 606 412 67 LEU CD1 C 26.168 0.10 2 607 412 67 LEU CD2 C 20.980 0.10 2 608 412 67 LEU N N 118.076 0.10 1 609 413 68 LYS H H 8.171 0.02 1 610 413 68 LYS HA H 4.285 0.02 1 611 413 68 LYS HB2 H 1.682 0.02 2 612 413 68 LYS HB3 H 1.682 0.02 2 613 413 68 LYS HG2 H 1.368 0.02 2 614 413 68 LYS HG3 H 1.435 0.02 2 615 413 68 LYS HD2 H 1.588 0.02 2 616 413 68 LYS HD3 H 1.588 0.02 2 617 413 68 LYS HE2 H 2.910 0.02 2 618 413 68 LYS HE3 H 2.910 0.02 2 619 413 68 LYS C C 181.338 0.10 1 620 413 68 LYS CA C 58.868 0.10 1 621 413 68 LYS CB C 32.606 0.10 1 622 413 68 LYS CG C 24.599 0.10 1 623 413 68 LYS CD C 29.086 0.10 1 624 413 68 LYS CE C 42.037 0.10 1 625 413 68 LYS N N 116.373 0.10 1 626 414 69 GLU H H 8.326 0.02 1 627 414 69 GLU HA H 4.072 0.02 1 628 414 69 GLU HB2 H 2.003 0.02 2 629 414 69 GLU HB3 H 2.444 0.02 2 630 414 69 GLU HG2 H 2.345 0.02 2 631 414 69 GLU HG3 H 2.451 0.02 2 632 414 69 GLU C C 179.202 0.10 1 633 414 69 GLU CA C 58.868 0.10 1 634 414 69 GLU CB C 29.566 0.10 1 635 414 69 GLU CG C 37.335 0.10 1 636 414 69 GLU N N 123.731 0.10 1 637 415 70 LEU H H 7.993 0.02 1 638 415 70 LEU HA H 4.218 0.02 1 639 415 70 LEU HB2 H 1.466 0.02 2 640 415 70 LEU HB3 H 2.026 0.02 2 641 415 70 LEU HG H 1.837 0.02 1 642 415 70 LEU HD1 H 0.892 0.02 2 643 415 70 LEU HD2 H 0.882 0.02 2 644 415 70 LEU C C 176.505 0.10 1 645 415 70 LEU CA C 55.822 0.10 1 646 415 70 LEU CB C 43.012 0.10 1 647 415 70 LEU CG C 26.510 0.10 1 648 415 70 LEU CD1 C 27.792 0.10 2 649 415 70 LEU CD2 C 23.258 0.10 2 650 415 70 LEU N N 119.008 0.10 1 651 416 71 GLY H H 7.880 0.02 1 652 416 71 GLY HA2 H 3.759 0.02 2 653 416 71 GLY HA3 H 4.229 0.02 2 654 416 71 GLY C C 174.505 0.10 1 655 416 71 GLY CA C 45.191 0.10 1 656 416 71 GLY N N 105.578 0.10 1 657 417 72 LEU H H 7.466 0.02 1 658 417 72 LEU HA H 4.599 0.02 1 659 417 72 LEU HB2 H 1.735 0.02 2 660 417 72 LEU HB3 H 1.207 0.02 2 661 417 72 LEU HD2 H 0.705 0.02 2 662 417 72 LEU C C 176.208 0.10 1 663 417 72 LEU CA C 54.815 0.10 1 664 417 72 LEU CB C 41.867 0.10 1 665 417 72 LEU CD2 C 23.416 0.10 2 666 417 72 LEU N N 119.201 0.10 1 667 418 73 VAL H H 8.003 0.02 1 668 418 73 VAL HA H 4.782 0.02 1 669 418 73 VAL HB H 2.250 0.02 1 670 418 73 VAL HG1 H 0.992 0.02 2 671 418 73 VAL HG2 H 0.820 0.02 2 672 418 73 VAL C C 174.804 0.10 1 673 418 73 VAL CA C 59.070 0.10 1 674 418 73 VAL CB C 35.557 0.10 1 675 418 73 VAL CG1 C 21.376 0.10 2 676 418 73 VAL CG2 C 18.448 0.10 2 677 418 73 VAL N N 112.871 0.10 1 678 419 74 ASP H H 8.250 0.02 1 679 419 74 ASP HA H 3.593 0.02 1 680 419 74 ASP HB2 H 2.711 0.02 2 681 419 74 ASP HB3 H 2.644 0.02 2 682 419 74 ASP C C 177.545 0.10 1 683 419 74 ASP CA C 56.419 0.10 1 684 419 74 ASP CB C 42.035 0.10 1 685 419 74 ASP N N 119.972 0.10 1 686 420 75 GLY H H 8.704 0.02 1 687 420 75 GLY HA2 H 4.218 0.02 2 688 420 75 GLY HA3 H 3.246 0.02 2 689 420 75 GLY C C 173.763 0.10 1 690 420 75 GLY CA C 45.354 0.10 1 691 420 75 GLY N N 116.020 0.10 1 692 421 76 GLN H H 7.867 0.02 1 693 421 76 GLN HA H 4.048 0.02 1 694 421 76 GLN HB2 H 1.902 0.02 2 695 421 76 GLN HB3 H 2.664 0.02 2 696 421 76 GLN HG2 H 2.443 0.02 2 697 421 76 GLN HG3 H 2.443 0.02 2 698 421 76 GLN C C 175.023 0.10 1 699 421 76 GLN CA C 56.709 0.10 1 700 421 76 GLN CB C 29.511 0.10 1 701 421 76 GLN CG C 33.615 0.10 1 702 421 76 GLN N N 121.514 0.10 1 703 422 77 GLU H H 8.568 0.02 1 704 422 77 GLU HA H 5.186 0.02 1 705 422 77 GLU HB2 H 2.055 0.02 2 706 422 77 GLU HB3 H 1.990 0.02 2 707 422 77 GLU HG2 H 2.057 0.02 2 708 422 77 GLU HG3 H 2.353 0.02 2 709 422 77 GLU C C 176.877 0.10 1 710 422 77 GLU CA C 55.786 0.10 1 711 422 77 GLU CB C 31.509 0.10 1 712 422 77 GLU CG C 37.530 0.10 1 713 422 77 GLU N N 123.859 0.10 1 714 423 78 LEU H H 9.313 0.02 1 715 423 78 LEU HA H 5.080 0.02 1 716 423 78 LEU HB2 H 1.407 0.02 2 717 423 78 LEU HB3 H 1.712 0.02 2 718 423 78 LEU HG H 1.711 0.02 1 719 423 78 LEU HD1 H 0.718 0.02 2 720 423 78 LEU HD2 H 0.767 0.02 2 721 423 78 LEU C C 174.470 0.10 1 722 423 78 LEU CA C 53.686 0.10 1 723 423 78 LEU CB C 44.966 0.10 1 724 423 78 LEU CG C 27.140 0.10 1 725 423 78 LEU CD1 C 24.946 0.10 2 726 423 78 LEU CD2 C 24.232 0.10 2 727 423 78 LEU N N 125.867 0.10 1 728 424 79 ALA H H 8.918 0.02 1 729 424 79 ALA HA H 5.206 0.02 1 730 424 79 ALA HB H 1.255 0.02 1 731 424 79 ALA C C 176.786 0.10 1 732 424 79 ALA CA C 51.049 0.10 1 733 424 79 ALA CB C 20.453 0.10 1 734 424 79 ALA N N 126.044 0.10 1 735 425 80 VAL H H 9.357 0.02 1 736 425 80 VAL HA H 5.344 0.02 1 737 425 80 VAL HB H 2.258 0.02 1 738 425 80 VAL HG1 H 1.057 0.02 2 739 425 80 VAL C C 173.757 0.10 1 740 425 80 VAL CA C 60.886 0.10 1 741 425 80 VAL CB C 34.908 0.10 1 742 425 80 VAL CG1 C 23.416 0.10 2 743 425 80 VAL N N 124.759 0.10 1 744 426 81 ALA H H 8.502 0.02 1 745 426 81 ALA HA H 5.045 0.02 1 746 426 81 ALA HB H 1.419 0.02 1 747 426 81 ALA C C 175.938 0.10 1 748 426 81 ALA CA C 50.133 0.10 1 749 426 81 ALA CB C 22.758 0.10 1 750 426 81 ALA N N 129.353 0.10 1 751 427 82 ASP H H 8.906 0.02 1 752 427 82 ASP HA H 5.100 0.02 1 753 427 82 ASP HB2 H 2.520 0.02 2 754 427 82 ASP HB3 H 2.995 0.02 2 755 427 82 ASP C C 176.669 0.10 1 756 427 82 ASP CA C 54.491 0.10 1 757 427 82 ASP CB C 46.891 0.10 1 758 427 82 ASP N N 120.165 0.10 1 759 428 83 VAL H H 8.114 0.02 1 760 428 83 VAL HA H 4.153 0.02 1 761 428 83 VAL HB H 2.291 0.02 1 762 428 83 VAL HG1 H 1.078 0.02 2 763 428 83 VAL HG2 H 1.044 0.02 2 764 428 83 VAL C C 177.085 0.10 1 765 428 83 VAL CA C 63.992 0.10 1 766 428 83 VAL CB C 31.772 0.10 1 767 428 83 VAL CG1 C 20.990 0.10 2 768 428 83 VAL CG2 C 20.350 0.10 2 769 428 83 VAL N N 119.201 0.10 1 770 429 84 THR H H 7.899 0.02 1 771 429 84 THR HA H 4.235 0.02 1 772 429 84 THR HB H 4.461 0.02 1 773 429 84 THR HG2 H 1.451 0.02 1 774 429 84 THR C C 174.905 0.10 1 775 429 84 THR CA C 63.533 0.10 1 776 429 84 THR CB C 70.613 0.10 1 777 429 84 THR CG2 C 22.290 0.10 1 778 429 84 THR N N 110.173 0.10 1 779 430 85 THR H H 7.810 0.02 1 780 430 85 THR HA H 5.132 0.02 1 781 430 85 THR HB H 4.321 0.02 1 782 430 85 THR HG2 H 1.320 0.02 1 783 430 85 THR C C 173.160 0.10 1 784 430 85 THR CA C 57.863 0.10 1 785 430 85 THR CB C 71.050 0.10 1 786 430 85 THR CG2 C 20.635 0.10 1 787 430 85 THR N N 116.438 0.10 1 788 431 86 PRO HA H 4.582 0.02 1 789 431 86 PRO HB2 H 2.293 0.02 2 790 431 86 PRO HB3 H 2.086 0.02 2 791 431 86 PRO HG2 H 2.066 0.02 2 792 431 86 PRO HG3 H 2.066 0.02 2 793 431 86 PRO HD2 H 3.844 0.02 2 794 431 86 PRO HD3 H 3.957 0.02 2 795 431 86 PRO CA C 64.086 0.10 1 796 431 86 PRO CB C 31.995 0.10 1 797 431 86 PRO CG C 27.147 0.10 1 798 431 86 PRO CD C 51.101 0.10 1 799 432 87 GLN H H 7.786 0.02 1 800 432 87 GLN HA H 4.618 0.02 1 801 432 87 GLN HB2 H 1.999 0.02 2 802 432 87 GLN HB3 H 2.126 0.02 2 803 432 87 GLN HG2 H 2.352 0.02 2 804 432 87 GLN HG3 H 2.352 0.02 2 805 432 87 GLN C C 175.653 0.10 1 806 432 87 GLN CA C 54.491 0.10 1 807 432 87 GLN CB C 30.799 0.10 1 808 432 87 GLN CG C 33.290 0.10 1 809 432 87 GLN N N 117.241 0.10 1 810 433 88 THR H H 8.460 0.02 1 811 433 88 THR HA H 4.440 0.02 1 812 433 88 THR HB H 3.992 0.02 1 813 433 88 THR HG2 H 1.145 0.02 1 814 433 88 THR C C 173.939 0.10 1 815 433 88 THR CA C 63.792 0.10 1 816 433 88 THR CB C 70.357 0.10 1 817 433 88 THR CG2 C 22.285 0.10 1 818 433 88 THR N N 119.651 0.10 1 819 434 89 VAL H H 9.275 0.02 1 820 434 89 VAL HA H 4.153 0.02 1 821 434 89 VAL HB H 1.956 0.02 1 822 434 89 VAL HG1 H 0.623 0.02 2 823 434 89 VAL HG2 H 0.964 0.02 2 824 434 89 VAL C C 174.083 0.10 1 825 434 89 VAL CA C 61.827 0.10 1 826 434 89 VAL CB C 33.937 0.10 1 827 434 89 VAL CG1 C 22.445 0.10 2 828 434 89 VAL CG2 C 21.390 0.10 2 829 434 89 VAL N N 128.068 0.10 1 830 435 90 LEU H H 8.169 0.02 1 831 435 90 LEU HA H 5.304 0.02 1 832 435 90 LEU HB2 H 1.270 0.02 2 833 435 90 LEU HB3 H 1.549 0.02 2 834 435 90 LEU HG H 1.565 0.02 1 835 435 90 LEU HD1 H 0.896 0.02 2 836 435 90 LEU HD2 H 0.832 0.02 2 837 435 90 LEU C C 176.455 0.10 1 838 435 90 LEU CA C 53.396 0.10 1 839 435 90 LEU CB C 44.023 0.10 1 840 435 90 LEU CG C 27.143 0.10 1 841 435 90 LEU CD1 C 24.603 0.10 2 842 435 90 LEU CD2 C 23.578 0.10 2 843 435 90 LEU N N 125.755 0.10 1 844 436 91 PHE H H 9.222 0.02 1 845 436 91 PHE HA H 5.314 0.02 1 846 436 91 PHE HB2 H 2.949 0.02 2 847 436 91 PHE HB3 H 2.757 0.02 2 848 436 91 PHE HD1 H 7.165 0.02 3 849 436 91 PHE HD2 H 7.165 0.02 3 850 436 91 PHE HE1 H 7.198 0.02 3 851 436 91 PHE HE2 H 7.198 0.02 3 852 436 91 PHE HZ H 7.149 0.02 1 853 436 91 PHE C C 174.788 0.10 1 854 436 91 PHE CA C 56.327 0.10 1 855 436 91 PHE CB C 43.330 0.10 1 856 436 91 PHE CD1 C 132.309 0.10 3 857 436 91 PHE CE1 C 130.819 0.10 3 858 436 91 PHE CZ C 129.719 0.10 1 859 436 91 PHE N N 120.743 0.10 1 860 437 92 LYS H H 8.908 0.02 1 861 437 92 LYS HA H 4.708 0.02 1 862 437 92 LYS HB2 H 1.518 0.02 2 863 437 92 LYS HB3 H 1.777 0.02 2 864 437 92 LYS HG2 H 0.995 0.02 2 865 437 92 LYS HG3 H 1.207 0.02 2 866 437 92 LYS HD2 H 1.626 0.02 2 867 437 92 LYS HD3 H 1.626 0.02 2 868 437 92 LYS HE2 H 2.993 0.02 2 869 437 92 LYS HE3 H 2.993 0.02 2 870 437 92 LYS C C 174.606 0.10 1 871 437 92 LYS CA C 55.139 0.10 1 872 437 92 LYS CB C 34.269 0.10 1 873 437 92 LYS CG C 25.358 0.10 1 874 437 92 LYS CD C 29.566 0.10 1 875 437 92 LYS N N 123.120 0.10 1 876 438 93 LEU H H 8.755 0.02 1 877 438 93 LEU HA H 4.480 0.02 1 878 438 93 LEU HB2 H 1.760 0.02 2 879 438 93 LEU HB3 H 1.270 0.02 2 880 438 93 LEU HG H 1.239 0.02 1 881 438 93 LEU HD1 H 0.686 0.02 2 882 438 93 LEU HD2 H 0.832 0.02 2 883 438 93 LEU C C 175.327 0.10 1 884 438 93 LEU CA C 55.139 0.10 1 885 438 93 LEU CB C 43.976 0.10 1 886 438 93 LEU CG C 27.139 0.10 1 887 438 93 LEU CD1 C 26.501 0.10 2 888 438 93 LEU CD2 C 24.603 0.10 2 889 438 93 LEU N N 128.422 0.10 1 890 439 94 HIS H H 8.891 0.02 1 891 439 94 HIS HA H 5.180 0.02 1 892 439 94 HIS HB2 H 3.061 0.02 2 893 439 94 HIS HB3 H 3.223 0.02 2 894 439 94 HIS HD2 H 7.222 0.02 1 895 439 94 HIS HE1 H 8.554 0.02 1 896 439 94 HIS C C 174.297 0.10 1 897 439 94 HIS CA C 53.396 0.10 1 898 439 94 HIS CB C 30.786 0.10 1 899 439 94 HIS CD2 C 120.915 0.10 1 900 439 94 HIS CE1 C 136.516 0.10 1 901 439 94 HIS N N 123.859 0.10 1 902 440 95 PHE H H 8.896 0.02 1 903 440 95 PHE HA H 6.231 0.02 1 904 440 95 PHE HB2 H 3.058 0.02 2 905 440 95 PHE HB3 H 3.318 0.02 2 906 440 95 PHE HD1 H 7.234 0.02 3 907 440 95 PHE HD2 H 7.234 0.02 3 908 440 95 PHE HE1 H 7.362 0.02 3 909 440 95 PHE HE2 H 7.362 0.02 3 910 440 95 PHE HZ H 6.827 0.02 1 911 440 95 PHE C C 178.229 0.10 1 912 440 95 PHE CA C 53.690 0.10 1 913 440 95 PHE CB C 39.477 0.10 1 914 440 95 PHE CD2 C 131.596 0.10 3 915 440 95 PHE CE2 C 130.172 0.10 3 916 440 95 PHE CZ C 128.748 0.10 1 917 440 95 PHE N N 123.544 0.10 1 918 441 96 THR H H 7.973 0.02 1 919 441 96 THR HA H 4.617 0.02 1 920 441 96 THR HB H 4.365 0.02 1 921 441 96 THR HG2 H 1.092 0.02 1 922 441 96 THR C C 173.867 0.10 1 923 441 96 THR CA C 61.327 0.10 1 924 441 96 THR CB C 69.561 0.10 1 925 441 96 THR CG2 C 21.797 0.10 1 926 441 96 THR N N 114.382 0.10 1 927 442 97 SER H H 8.038 0.02 1 928 442 97 SER HA H 4.290 0.02 1 929 442 97 SER HB2 H 3.905 0.02 2 930 442 97 SER HB3 H 3.905 0.02 2 931 442 97 SER C C 178.842 0.10 1 932 442 97 SER CA C 60.318 0.10 1 933 442 97 SER CB C 65.174 0.10 1 934 442 97 SER N N 121.739 0.10 1 stop_ save_