data_15154 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HtrA1 bound to an optimized peptide: NMR assignment of PDZ domain and ligand resonances ; _BMRB_accession_number 15154 _BMRB_flat_file_name bmr15154.str _Entry_type original _Submission_date 2007-03-01 _Accession_date 2007-03-01 _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 Runyon Steven T. . 2 Zhang Yingnan . . 3 Appleton Brent A. . 4 Sazinksy Stephen L. . 5 Wu Ping . . 6 Pan Borlan . . 7 Wiesmann Christian . . 8 Skelton Nicholas J. . 9 Sidhu Sachdev S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 634 "13C chemical shifts" 432 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-11 original author . stop_ _Original_release_date 2008-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional analysis of the PDZ domains of human HtrA1 and HtrA3' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17962403 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Runyon Steven T. . 2 Zhang Yingnan . . 3 Appleton Brent A. . 4 Sazinksy Stephen L. . 5 Wu Ping . . 6 Pan Borlan . . 7 Wiesmann Christian . . 8 Skelton Nicholas J. . 9 Sidhu Sachdev S. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2454 _Page_last 2471 _Year 2007 _Details . loop_ _Keyword HtrA 'PDZ domain' 'peptide-binding module' 'protein-protein interaction' serine-protease stop_ save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'HtrA1 bound to an optimized peptide: NMR assignment of PDZ domain and ligand resonances' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Runyon Steven T. . 2 Pan Borlan . . 3 Skelton Nicholas J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year 2007 _Details . loop_ _Keyword HtrA 'protein-protein interaction' serine-protease stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protein-peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HtrA1-PDZ $HtrA1-PDZ peptide $synthetic_peptide_H1-C1 stop_ _System_molecular_weight 12550 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'phage-derived peptide bound to the PDZ domain of human HtrA1' save_ ######################## # Monomeric polymers # ######################## save_HtrA1-PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HtrA1-PDZ _Molecular_mass 11587.366 _Mol_thiol_state 'not present' loop_ _Biological_function 'protein-protein interaction module' serine-protease stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSHMKKYIGIRMMSLTSSKA KELKDRHRDFPDVISGAYII EVIPDTPAEAGGLKENDVII SINGQSVVSANDVSDVIKRE STLNMVVRRGNEDIMITVIP EEIDP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 376 GLY 2 377 SER 3 378 HIS 4 379 MET 5 380 LYS 6 381 LYS 7 382 TYR 8 383 ILE 9 384 GLY 10 385 ILE 11 386 ARG 12 387 MET 13 388 MET 14 389 SER 15 390 LEU 16 391 THR 17 392 SER 18 393 SER 19 394 LYS 20 395 ALA 21 396 LYS 22 397 GLU 23 398 LEU 24 399 LYS 25 400 ASP 26 401 ARG 27 402 HIS 28 403 ARG 29 404 ASP 30 405 PHE 31 406 PRO 32 407 ASP 33 408 VAL 34 409 ILE 35 410 SER 36 411 GLY 37 412 ALA 38 413 TYR 39 414 ILE 40 415 ILE 41 416 GLU 42 417 VAL 43 418 ILE 44 419 PRO 45 420 ASP 46 421 THR 47 422 PRO 48 423 ALA 49 424 GLU 50 425 ALA 51 426 GLY 52 427 GLY 53 428 LEU 54 429 LYS 55 430 GLU 56 431 ASN 57 432 ASP 58 433 VAL 59 434 ILE 60 435 ILE 61 436 SER 62 437 ILE 63 438 ASN 64 439 GLY 65 440 GLN 66 441 SER 67 442 VAL 68 443 VAL 69 444 SER 70 445 ALA 71 446 ASN 72 447 ASP 73 448 VAL 74 449 SER 75 450 ASP 76 451 VAL 77 452 ILE 78 453 LYS 79 454 ARG 80 455 GLU 81 456 SER 82 457 THR 83 458 LEU 84 459 ASN 85 460 MET 86 461 VAL 87 462 VAL 88 463 ARG 89 464 ARG 90 465 GLY 91 466 ASN 92 467 GLU 93 468 ASP 94 469 ILE 95 470 MET 96 471 ILE 97 472 THR 98 473 VAL 99 474 ILE 100 475 PRO 101 476 GLU 102 477 GLU 103 478 ILE 104 479 ASP 105 480 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2JOA "Htra1 Bound To An Optimized Peptide: Nmr Assignment Of Pdz Domain And Ligand Resonances" 100.00 105 100.00 100.00 2.79e-67 PDB 2YTW "Solution Structure Of The Pdz-Domain Of Human Protease Htra 1 Precursor" 96.19 118 100.00 100.00 6.35e-64 PDB 3NUM "Substrate Induced Remodeling Of The Active Site Regulates Htra1 Activity" 96.19 332 100.00 100.00 2.66e-61 PDB 3NZI "Substrate Induced Remodeling Of The Active Site Regulates Htra1 Activity" 96.19 334 100.00 100.00 2.63e-61 DBJ BAA13322 "serin protease with IGF-binding motif [Homo sapiens]" 96.19 480 100.00 100.00 2.31e-60 DBJ BAF82778 "unnamed protein product [Homo sapiens]" 96.19 167 100.00 100.00 4.87e-63 DBJ BAG52446 "unnamed protein product [Homo sapiens]" 96.19 447 100.00 100.00 2.69e-60 DBJ BAG52557 "unnamed protein product [Homo sapiens]" 96.19 167 100.00 100.00 4.87e-63 DBJ BAJ20722 "HtrA serine peptidase 1 [synthetic construct]" 96.19 480 100.00 100.00 2.31e-60 EMBL CAA69226 "novel serine protease, PRSS11 [Homo sapiens]" 96.19 480 100.00 100.00 2.31e-60 EMBL CAI05909 "protease serine 11 (IGF binding) [Sus scrofa]" 96.19 322 97.03 100.00 1.92e-60 GB AAC95151 "serine protease [Bos taurus]" 96.19 370 97.03 99.01 2.85e-59 GB AAC97211 "serine protease [Homo sapiens]" 96.19 337 100.00 100.00 3.72e-61 GB AAD41525 "HTRA serine protease [Homo sapiens]" 96.19 480 100.00 100.00 2.31e-60 GB AAH11352 "HTRA1 protein, partial [Homo sapiens]" 96.19 445 100.00 100.00 3.47e-60 GB AAI56553 "HtrA serine peptidase 1, partial [synthetic construct]" 96.19 480 100.00 100.00 2.31e-60 REF NP_001245105 "serine protease HTRA1 precursor [Macaca mulatta]" 96.19 481 100.00 100.00 2.03e-60 REF NP_001269011 "serine protease HTRA1 precursor [Bos taurus]" 96.19 487 97.03 99.01 1.10e-58 REF NP_002766 "serine protease HTRA1 precursor [Homo sapiens]" 96.19 480 100.00 100.00 2.31e-60 REF XP_002807519 "PREDICTED: LOW QUALITY PROTEIN: serine protease HTRA1 [Callithrix jacchus]" 96.19 484 98.02 100.00 1.81e-59 REF XP_002821267 "PREDICTED: serine protease HTRA1 isoform X1 [Pongo abelii]" 96.19 522 100.00 100.00 1.16e-58 SP F1N152 "RecName: Full=Serine protease HTRA1; AltName: Full=High-temperature requirement A serine peptidase 1; AltName: Full=Serine prot" 96.19 487 97.03 99.01 1.10e-58 SP Q92743 "RecName: Full=Serine protease HTRA1; AltName: Full=High-temperature requirement A serine peptidase 1; AltName: Full=L56; AltNam" 96.19 480 100.00 100.00 2.31e-60 TPG DAA14692 "TPA: HtrA serine peptidase 1 [Bos taurus]" 96.19 635 97.03 99.01 2.15e-56 stop_ save_ save_synthetic_peptide_H1-C1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common synthetic_peptide_H1-C1 _Molecular_mass 962.093 _Mol_thiol_state 'not present' loop_ _Biological_function 'optimal peptide ligand for HtrA1-PDZ' stop_ _Details . _Residue_count 7 _Mol_residue_sequence DSRIWWV loop_ _Residue_seq_code _Residue_label 1 ASP 2 SER 3 ARG 4 ILE 5 TRP 6 TRP 7 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $HtrA1-PDZ Human 9606 Eukaryota Metazoa . . HTRA1 $synthetic_peptide_H1-C1 . . . . . . . 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 $HtrA1-PDZ 'recombinant technology' . . . BL21 pET15b $synthetic_peptide_H1-C1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25mM sodium phosphate pH 6.0 + 1mM sodium azide - slight excess of peptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HtrA1-PDZ 2 mM [U-15N] $synthetic_peptide_H1-C1 4 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '25mM sodium phosphate pH 6.0 + 1mM sodium azide - excess peptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HtrA1-PDZ 2 mM '[U-13C; U-15N]' $synthetic_peptide_H1-C1 4 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '25mM sodium phosphate pH 6.0 + 1mM sodium azide - excess of peptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HtrA1-PDZ 2 mM '[U-13C; U-15N]' $synthetic_peptide_H1-C1 4 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '25mM sodium phosphate pH 6.0 + 1mM sodium azide -slight excess of peptide; partial carbon label for stereo specific methyl assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HtrA1-PDZ 2 mM '[U-10% 13C; U-99% 15N]' $synthetic_peptide_H1-C1 4 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '25mM sodium phosphate pH 6.0 + 1mM sodium azide - slight excess of PDZ' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HtrA1-PDZ 2 mM '[U-13C; U-15N]' $synthetic_peptide_H1-C1 1.8 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '25mM sodium phosphate pH 6.0 + 1mM sodium azide - slight excess of PDZ' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HtrA1-PDZ 2 mM '[U-13C; U-15N]' $synthetic_peptide_H1-C1 1.8 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2005 for LINUX' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Monte _Saveframe_category software _Name MONTE _Version 2.02 loop_ _Vendor _Address _Electronic_address 'Hitchens, T.K., Lukin, J.A., Zhan, Y. and Rule, G.S.' 'Carnegie Mellon University' ; hitchens@andrew.cmu.edu rule@andrew.cmu.edu ; stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'automated noe assignment' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle restraints' stop_ _Details . save_ save_CNX _Saveframe_category software _Name CNX _Version 2002 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'triple resonance, triple axis actively shielded probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'triple resonance, triple axis actively shielded probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_13C,15N-filtered_in_F1_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 13C,15N-filtered in F1' _Sample_label $sample_5 save_ save_2D_1H-1H_TOCSY,13C,15N-filtered_in_F1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY,13C,15N-filtered in F1' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY,_13C-filtered_in_F1_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY, 13C-filtered in F1' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'all samples were run under the same conditions.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY 13C,15N-filtered in F1' '2D 1H-1H TOCSY,13C,15N-filtered in F1' '3D 1H-13C NOESY, 13C-filtered in F1' stop_ loop_ _Sample_label $sample_2 $sample_4 $sample_3 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HtrA1-PDZ _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 1 379 4 MET HA H 4.500 0.014 1 2 379 4 MET HB2 H 1.930 0.013 1 3 379 4 MET HB3 H 1.930 0.013 1 4 379 4 MET HG2 H 2.394 0.013 2 5 379 4 MET HG3 H 2.524 0.017 2 6 379 4 MET HE H 1.719 0.011 1 7 379 4 MET CA C 55.502 0.017 1 8 379 4 MET CB C 33.446 0.010 1 9 379 4 MET CG C 32.231 0.043 1 10 379 4 MET CE C 17.761 0.017 1 11 380 5 LYS H H 8.172 0.010 1 12 380 5 LYS HA H 4.527 0.013 1 13 380 5 LYS HB2 H 1.706 0.012 2 14 380 5 LYS HB3 H 1.786 0.010 2 15 380 5 LYS HG2 H 1.334 0.012 1 16 380 5 LYS HG3 H 1.334 0.012 1 17 380 5 LYS HD2 H 1.612 0.013 1 18 380 5 LYS HD3 H 1.612 0.013 1 19 380 5 LYS HE2 H 2.872 0.015 1 20 380 5 LYS HE3 H 2.872 0.015 1 21 380 5 LYS C C 175.745 0.010 1 22 380 5 LYS CA C 55.446 0.012 1 23 380 5 LYS CB C 34.270 0.048 1 24 380 5 LYS CG C 24.697 0.051 1 25 380 5 LYS CD C 29.378 0.010 1 26 380 5 LYS CE C 41.902 0.010 1 27 380 5 LYS N N 120.269 0.014 1 28 381 6 LYS H H 7.979 0.010 1 29 381 6 LYS HA H 5.090 0.019 1 30 381 6 LYS HB2 H 1.620 0.085 2 31 381 6 LYS HB3 H 1.440 0.016 2 32 381 6 LYS HG2 H 1.498 0.012 2 33 381 6 LYS HG3 H 1.304 0.019 2 34 381 6 LYS HD2 H 1.621 0.010 1 35 381 6 LYS HD3 H 1.621 0.010 1 36 381 6 LYS HE2 H 2.903 0.022 1 37 381 6 LYS HE3 H 2.903 0.022 1 38 381 6 LYS C C 176.152 0.010 1 39 381 6 LYS CA C 55.012 0.102 1 40 381 6 LYS CB C 35.044 0.063 1 41 381 6 LYS CG C 24.913 0.059 1 42 381 6 LYS CD C 29.261 0.010 1 43 381 6 LYS CE C 40.229 0.010 1 44 381 6 LYS N N 121.106 0.010 1 45 382 7 TYR H H 8.960 0.020 1 46 382 7 TYR HA H 4.895 0.019 1 47 382 7 TYR HB2 H 2.834 0.016 2 48 382 7 TYR HB3 H 2.617 0.017 2 49 382 7 TYR HD1 H 6.963 0.016 3 50 382 7 TYR HE1 H 6.586 0.013 3 51 382 7 TYR C C 174.370 0.010 1 52 382 7 TYR CA C 56.624 0.118 1 53 382 7 TYR CB C 43.683 0.024 1 54 382 7 TYR CD1 C 133.264 0.036 3 55 382 7 TYR CE1 C 118.631 0.010 3 56 382 7 TYR N N 123.286 0.018 1 57 383 8 ILE H H 10.712 0.015 1 58 383 8 ILE HA H 4.459 0.011 1 59 383 8 ILE HB H 1.513 0.017 1 60 383 8 ILE HG12 H 1.014 0.015 2 61 383 8 ILE HG13 H 1.366 0.016 2 62 383 8 ILE HG2 H 0.573 0.015 1 63 383 8 ILE HD1 H 0.416 0.011 1 64 383 8 ILE C C 173.626 0.010 1 65 383 8 ILE CA C 61.375 0.010 1 66 383 8 ILE CB C 40.546 0.045 1 67 383 8 ILE CG1 C 25.518 0.047 1 68 383 8 ILE CG2 C 18.855 0.067 1 69 383 8 ILE CD1 C 13.776 0.011 1 70 383 8 ILE N N 119.481 0.065 1 71 384 9 GLY H H 9.777 0.020 1 72 384 9 GLY HA2 H 3.556 0.012 2 73 384 9 GLY HA3 H 4.503 0.017 2 74 384 9 GLY C C 173.530 0.010 1 75 384 9 GLY CA C 46.409 0.021 1 76 384 9 GLY N N 115.372 0.031 1 77 385 10 ILE H H 8.398 0.011 1 78 385 10 ILE HA H 5.272 0.015 1 79 385 10 ILE HB H 1.748 0.015 1 80 385 10 ILE HG12 H 0.693 0.010 2 81 385 10 ILE HG13 H 1.172 0.016 2 82 385 10 ILE HG2 H 0.656 0.015 1 83 385 10 ILE HD1 H 0.546 0.013 1 84 385 10 ILE C C 174.878 0.010 1 85 385 10 ILE CA C 58.799 0.023 1 86 385 10 ILE CB C 41.952 0.088 1 87 385 10 ILE CG1 C 25.560 0.017 1 88 385 10 ILE CG2 C 19.361 0.055 1 89 385 10 ILE CD1 C 14.280 0.057 1 90 385 10 ILE N N 109.946 0.012 1 91 386 11 ARG H H 8.331 0.011 1 92 386 11 ARG HA H 5.714 0.016 1 93 386 11 ARG HB2 H 1.376 0.016 1 94 386 11 ARG HB3 H 1.376 0.016 1 95 386 11 ARG HG2 H 1.079 0.018 1 96 386 11 ARG HG3 H 1.079 0.018 1 97 386 11 ARG HD2 H 2.665 0.018 2 98 386 11 ARG HD3 H 2.758 0.016 2 99 386 11 ARG HE H 6.811 0.013 1 100 386 11 ARG C C 176.637 0.010 1 101 386 11 ARG CA C 54.648 0.056 1 102 386 11 ARG CB C 32.132 0.057 1 103 386 11 ARG CG C 28.752 0.053 1 104 386 11 ARG CD C 42.837 0.021 1 105 386 11 ARG N N 117.512 0.023 1 106 386 11 ARG NE N 84.465 0.021 1 107 387 12 MET H H 9.457 0.015 1 108 387 12 MET HA H 5.739 0.013 1 109 387 12 MET HB2 H 1.700 0.014 1 110 387 12 MET HB3 H 1.700 0.014 1 111 387 12 MET HG2 H 2.339 0.014 2 112 387 12 MET HG3 H 2.435 0.015 2 113 387 12 MET HE H 1.701 0.011 1 114 387 12 MET C C 173.059 0.010 1 115 387 12 MET CA C 53.930 0.059 1 116 387 12 MET CB C 36.788 0.023 1 117 387 12 MET CG C 32.408 0.037 1 118 387 12 MET CE C 20.148 0.012 1 119 387 12 MET N N 119.915 0.033 1 120 388 13 MET H H 9.016 0.018 1 121 388 13 MET HA H 5.159 0.016 1 122 388 13 MET HB2 H 2.231 0.015 1 123 388 13 MET HB3 H 2.231 0.015 1 124 388 13 MET HG2 H 2.514 0.010 2 125 388 13 MET HG3 H 2.686 0.010 2 126 388 13 MET HE H 2.061 0.015 1 127 388 13 MET C C 175.097 0.010 1 128 388 13 MET CA C 54.513 0.039 1 129 388 13 MET CB C 37.749 0.040 1 130 388 13 MET CG C 31.042 0.059 1 131 388 13 MET CE C 17.075 0.049 1 132 388 13 MET N N 116.392 0.015 1 133 389 14 SER H H 9.834 0.052 1 134 389 14 SER HA H 4.558 0.017 1 135 389 14 SER HB2 H 4.027 0.012 2 136 389 14 SER HB3 H 4.158 0.011 2 137 389 14 SER C C 173.721 0.010 1 138 389 14 SER CA C 59.521 0.016 1 139 389 14 SER CB C 63.029 0.013 1 140 389 14 SER N N 121.327 0.018 1 141 390 15 LEU H H 8.694 0.023 1 142 390 15 LEU HA H 4.305 0.014 1 143 390 15 LEU HB2 H 1.476 0.015 2 144 390 15 LEU HB3 H 1.147 0.016 2 145 390 15 LEU HG H 1.508 0.010 1 146 390 15 LEU HD1 H 0.686 0.013 1 147 390 15 LEU HD2 H 0.732 0.013 1 148 390 15 LEU C C 175.663 0.010 1 149 390 15 LEU CA C 54.961 0.044 1 150 390 15 LEU CB C 42.866 0.055 1 151 390 15 LEU CG C 26.759 0.010 1 152 390 15 LEU CD1 C 24.907 0.030 1 153 390 15 LEU CD2 C 26.147 0.030 1 154 390 15 LEU N N 125.401 0.016 1 155 391 16 THR H H 6.907 0.014 1 156 391 16 THR HA H 4.853 0.012 1 157 391 16 THR HB H 4.638 0.011 1 158 391 16 THR HG2 H 1.248 0.010 1 159 391 16 THR C C 175.471 0.010 1 160 391 16 THR CA C 59.536 0.010 1 161 391 16 THR CB C 72.022 0.010 1 162 391 16 THR CG2 C 21.841 0.010 1 163 391 16 THR N N 113.878 0.010 1 164 392 17 SER H H 9.125 0.077 1 165 392 17 SER HA H 4.164 0.011 1 166 392 17 SER HB2 H 3.965 0.010 2 167 392 17 SER HB3 H 3.993 0.019 2 168 392 17 SER C C 177.210 0.010 1 169 392 17 SER CA C 61.627 0.010 1 170 392 17 SER CB C 62.423 0.010 1 171 392 17 SER N N 116.778 0.037 1 172 393 18 SER H H 8.365 0.039 1 173 393 18 SER HA H 4.187 0.011 1 174 393 18 SER HB2 H 3.838 0.011 1 175 393 18 SER HB3 H 3.838 0.011 1 176 393 18 SER C C 176.919 0.010 1 177 393 18 SER CA C 61.160 0.010 1 178 393 18 SER CB C 62.206 0.010 1 179 393 18 SER N N 116.450 0.022 1 180 394 19 LYS H H 7.664 0.013 1 181 394 19 LYS HA H 4.134 0.017 1 182 394 19 LYS HB2 H 1.772 0.018 1 183 394 19 LYS HB3 H 1.772 0.018 1 184 394 19 LYS HG2 H 1.441 0.010 2 185 394 19 LYS HG3 H 1.557 0.010 2 186 394 19 LYS HD2 H 1.604 0.010 1 187 394 19 LYS HD3 H 1.604 0.010 1 188 394 19 LYS HE2 H 3.008 0.019 1 189 394 19 LYS HE3 H 3.008 0.019 1 190 394 19 LYS C C 177.886 0.010 1 191 394 19 LYS CA C 57.006 0.010 1 192 394 19 LYS CB C 32.179 0.015 1 193 394 19 LYS CG C 23.971 0.018 1 194 394 19 LYS CD C 27.516 0.010 1 195 394 19 LYS CE C 41.914 0.010 1 196 394 19 LYS N N 123.984 0.017 1 197 395 20 ALA H H 8.472 0.038 1 198 395 20 ALA HA H 3.748 0.010 1 199 395 20 ALA HB H 1.576 0.012 1 200 395 20 ALA C C 179.024 0.010 1 201 395 20 ALA CA C 55.205 0.016 1 202 395 20 ALA CB C 18.271 0.010 1 203 395 20 ALA N N 121.121 0.011 1 204 396 21 LYS H H 7.573 0.019 1 205 396 21 LYS HA H 3.876 0.013 1 206 396 21 LYS HB2 H 1.885 0.015 1 207 396 21 LYS HB3 H 1.885 0.015 1 208 396 21 LYS HG2 H 1.386 0.013 2 209 396 21 LYS HG3 H 1.494 0.012 2 210 396 21 LYS HD2 H 1.621 0.013 1 211 396 21 LYS HD3 H 1.621 0.013 1 212 396 21 LYS HE2 H 2.930 0.016 1 213 396 21 LYS HE3 H 2.930 0.016 1 214 396 21 LYS C C 178.385 0.010 1 215 396 21 LYS CA C 59.331 0.041 1 216 396 21 LYS CB C 32.114 0.020 1 217 396 21 LYS CG C 25.091 0.018 1 218 396 21 LYS CD C 28.874 0.021 1 219 396 21 LYS CE C 42.054 0.024 1 220 396 21 LYS N N 117.472 0.012 1 221 397 22 GLU H H 7.356 0.014 1 222 397 22 GLU HA H 3.969 0.012 1 223 397 22 GLU HB2 H 2.063 0.014 1 224 397 22 GLU HB3 H 2.063 0.014 1 225 397 22 GLU HG2 H 2.048 0.013 2 226 397 22 GLU HG3 H 2.343 0.012 2 227 397 22 GLU C C 179.293 0.010 1 228 397 22 GLU CA C 58.775 0.030 1 229 397 22 GLU CB C 29.654 0.010 1 230 397 22 GLU CG C 36.108 0.018 1 231 397 22 GLU N N 119.124 0.012 1 232 398 23 LEU H H 7.920 0.028 1 233 398 23 LEU HA H 3.773 0.013 1 234 398 23 LEU HB2 H 1.060 0.013 2 235 398 23 LEU HB3 H 0.422 0.016 2 236 398 23 LEU HG H 1.361 0.016 1 237 398 23 LEU HD1 H 0.087 0.013 1 238 398 23 LEU HD2 H 0.609 0.012 1 239 398 23 LEU C C 179.033 0.010 1 240 398 23 LEU CA C 57.510 0.024 1 241 398 23 LEU CB C 40.735 0.053 1 242 398 23 LEU CG C 26.742 0.050 1 243 398 23 LEU CD1 C 25.664 0.072 1 244 398 23 LEU CD2 C 22.567 0.022 1 245 398 23 LEU N N 119.704 0.019 1 246 399 24 LYS H H 7.984 0.033 1 247 399 24 LYS HA H 4.130 0.016 1 248 399 24 LYS HB2 H 1.882 0.015 1 249 399 24 LYS HB3 H 1.882 0.015 1 250 399 24 LYS HG2 H 1.516 0.010 1 251 399 24 LYS HG3 H 1.516 0.010 1 252 399 24 LYS HD2 H 1.724 0.010 1 253 399 24 LYS HD3 H 1.724 0.010 1 254 399 24 LYS HE2 H 3.008 0.010 1 255 399 24 LYS HE3 H 3.008 0.010 1 256 399 24 LYS C C 177.980 0.010 1 257 399 24 LYS CA C 58.077 0.010 1 258 399 24 LYS CB C 32.169 0.026 1 259 399 24 LYS CG C 25.360 0.010 1 260 399 24 LYS CD C 29.684 0.010 1 261 399 24 LYS CE C 42.340 0.010 1 262 399 24 LYS N N 120.921 0.011 1 263 400 25 ASP H H 7.689 0.018 1 264 400 25 ASP HA H 4.367 0.011 1 265 400 25 ASP HB2 H 2.694 0.012 2 266 400 25 ASP HB3 H 2.579 0.010 2 267 400 25 ASP C C 177.588 0.010 1 268 400 25 ASP CA C 56.144 0.016 1 269 400 25 ASP CB C 40.621 0.010 1 270 400 25 ASP N N 117.666 0.011 1 271 401 26 ARG H H 7.290 0.023 1 272 401 26 ARG HA H 4.154 0.017 1 273 401 26 ARG HB2 H 1.581 0.013 1 274 401 26 ARG HB3 H 1.581 0.013 1 275 401 26 ARG HG2 H 1.366 0.013 2 276 401 26 ARG HG3 H 1.479 0.012 2 277 401 26 ARG HD2 H 3.036 0.015 1 278 401 26 ARG HD3 H 3.036 0.015 1 279 401 26 ARG C C 176.159 0.010 1 280 401 26 ARG CA C 56.670 0.059 1 281 401 26 ARG CB C 31.526 0.046 1 282 401 26 ARG CG C 27.091 0.018 1 283 401 26 ARG CD C 43.285 0.024 1 284 401 26 ARG N N 116.777 0.019 1 285 402 27 HIS H H 8.108 0.014 1 286 402 27 HIS HA H 4.788 0.019 1 287 402 27 HIS HB2 H 3.181 0.017 1 288 402 27 HIS HB3 H 3.181 0.017 1 289 402 27 HIS C C 174.634 0.010 1 290 402 27 HIS CA C 54.654 0.048 1 291 402 27 HIS CB C 29.883 0.046 1 292 402 27 HIS CD2 C 120.623 0.010 1 293 402 27 HIS N N 118.602 0.016 1 294 403 28 ARG H H 8.595 0.056 1 295 403 28 ARG HA H 4.270 0.012 1 296 403 28 ARG HB2 H 1.825 0.013 1 297 403 28 ARG HB3 H 1.825 0.013 1 298 403 28 ARG HG2 H 1.653 0.011 1 299 403 28 ARG HG3 H 1.653 0.011 1 300 403 28 ARG HD2 H 3.188 0.010 1 301 403 28 ARG HD3 H 3.188 0.010 1 302 403 28 ARG C C 176.534 0.010 1 303 403 28 ARG CA C 57.913 0.010 1 304 403 28 ARG CB C 29.944 0.019 1 305 403 28 ARG CG C 26.766 0.015 1 306 403 28 ARG CD C 43.045 0.014 1 307 403 28 ARG N N 122.820 0.028 1 308 404 29 ASP H H 8.574 0.030 1 309 404 29 ASP HA H 4.593 0.016 1 310 404 29 ASP HB2 H 2.524 0.010 2 311 404 29 ASP HB3 H 2.651 0.017 2 312 404 29 ASP C C 175.459 0.010 1 313 404 29 ASP CA C 53.878 0.010 1 314 404 29 ASP CB C 40.053 0.010 1 315 404 29 ASP N N 117.770 0.012 1 316 405 30 PHE H H 7.979 0.032 1 317 405 30 PHE HA H 4.530 0.017 1 318 405 30 PHE HB2 H 2.903 0.013 2 319 405 30 PHE HB3 H 3.260 0.013 2 320 405 30 PHE HD1 H 7.292 0.011 3 321 405 30 PHE HZ H 7.138 0.010 1 322 405 30 PHE CA C 57.379 0.046 1 323 405 30 PHE CB C 40.237 0.053 1 324 405 30 PHE N N 124.037 0.017 1 325 406 31 PRO HA H 4.267 0.019 1 326 406 31 PRO HB2 H 1.502 0.011 2 327 406 31 PRO HB3 H 2.159 0.017 2 328 406 31 PRO HG2 H 1.412 0.015 2 329 406 31 PRO HG3 H 1.701 0.015 2 330 406 31 PRO HD2 H 1.988 0.010 2 331 406 31 PRO HD3 H 3.340 0.012 2 332 406 31 PRO C C 175.519 0.010 1 333 406 31 PRO CA C 62.762 0.046 1 334 406 31 PRO CB C 32.812 0.042 1 335 406 31 PRO CG C 27.316 0.043 1 336 406 31 PRO CD C 50.178 0.023 1 337 407 32 ASP H H 8.215 0.040 1 338 407 32 ASP HA H 4.590 0.014 1 339 407 32 ASP HB2 H 2.532 0.011 2 340 407 32 ASP HB3 H 2.659 0.013 2 341 407 32 ASP C C 175.863 0.010 1 342 407 32 ASP CA C 53.699 0.010 1 343 407 32 ASP CB C 39.944 0.010 1 344 407 32 ASP N N 119.440 0.015 1 345 408 33 VAL H H 7.479 0.015 1 346 408 33 VAL HA H 4.406 0.014 1 347 408 33 VAL HB H 2.119 0.013 1 348 408 33 VAL HG1 H 0.807 0.012 1 349 408 33 VAL HG2 H 0.735 0.014 1 350 408 33 VAL C C 175.187 0.010 1 351 408 33 VAL CA C 60.058 0.042 1 352 408 33 VAL CB C 34.243 0.061 1 353 408 33 VAL CG1 C 21.890 0.060 1 354 408 33 VAL CG2 C 19.699 0.047 1 355 408 33 VAL N N 116.803 0.017 1 356 409 34 ILE H H 8.209 0.048 1 357 409 34 ILE HA H 4.311 0.014 1 358 409 34 ILE HB H 1.941 0.017 1 359 409 34 ILE HG12 H 0.993 0.010 2 360 409 34 ILE HG13 H 1.233 0.023 2 361 409 34 ILE HG2 H 0.796 0.012 1 362 409 34 ILE HD1 H 0.780 0.012 1 363 409 34 ILE C C 174.013 0.010 1 364 409 34 ILE CA C 60.776 0.028 1 365 409 34 ILE CB C 39.521 0.014 1 366 409 34 ILE CG1 C 26.011 0.038 1 367 409 34 ILE CG2 C 17.739 0.027 1 368 409 34 ILE CD1 C 14.080 0.032 1 369 409 34 ILE N N 116.250 0.018 1 370 410 35 SER H H 7.474 0.019 1 371 410 35 SER HA H 4.725 0.016 1 372 410 35 SER HB2 H 3.846 0.011 2 373 410 35 SER HB3 H 3.885 0.018 2 374 410 35 SER C C 171.980 0.010 1 375 410 35 SER CA C 56.817 0.013 1 376 410 35 SER CB C 65.383 0.010 1 377 410 35 SER N N 115.066 0.010 1 378 411 36 GLY H H 7.698 0.017 1 379 411 36 GLY HA2 H 3.645 0.015 2 380 411 36 GLY HA3 H 4.460 0.015 2 381 411 36 GLY C C 171.833 0.010 1 382 411 36 GLY CA C 43.541 0.012 1 383 411 36 GLY N N 105.880 0.016 1 384 412 37 ALA H H 7.877 0.015 1 385 412 37 ALA HA H 4.843 0.017 1 386 412 37 ALA HB H 1.020 0.013 1 387 412 37 ALA C C 174.712 0.010 1 388 412 37 ALA CA C 50.099 0.050 1 389 412 37 ALA CB C 21.412 0.010 1 390 412 37 ALA N N 120.947 0.013 1 391 413 38 TYR H H 9.167 0.017 1 392 413 38 TYR HA H 4.872 0.018 1 393 413 38 TYR HB2 H 2.616 0.010 2 394 413 38 TYR HB3 H 2.816 0.014 2 395 413 38 TYR HD1 H 6.792 0.016 3 396 413 38 TYR HE1 H 7.151 0.012 3 397 413 38 TYR C C 174.393 0.010 1 398 413 38 TYR CA C 56.683 0.041 1 399 413 38 TYR CB C 40.906 0.014 1 400 413 38 TYR N N 125.924 0.013 1 401 414 39 ILE H H 8.443 0.018 1 402 414 39 ILE HA H 3.768 0.015 1 403 414 39 ILE HB H 1.910 0.019 1 404 414 39 ILE HG12 H 0.681 0.013 2 405 414 39 ILE HG13 H 1.572 0.015 2 406 414 39 ILE HG2 H 0.488 0.011 1 407 414 39 ILE HD1 H 0.725 0.015 1 408 414 39 ILE C C 173.786 0.010 1 409 414 39 ILE CA C 62.710 0.019 1 410 414 39 ILE CB C 36.483 0.026 1 411 414 39 ILE CG1 C 27.105 0.050 1 412 414 39 ILE CG2 C 18.360 0.011 1 413 414 39 ILE CD1 C 14.382 0.013 1 414 414 39 ILE N N 126.944 0.017 1 415 415 40 ILE H H 8.462 0.012 1 416 415 40 ILE HA H 3.867 0.012 1 417 415 40 ILE HB H 1.368 0.012 1 418 415 40 ILE HG12 H 1.018 0.011 2 419 415 40 ILE HG13 H 1.455 0.012 2 420 415 40 ILE HG2 H 0.843 0.011 1 421 415 40 ILE HD1 H 0.835 0.014 1 422 415 40 ILE C C 178.633 0.010 1 423 415 40 ILE CA C 62.032 0.022 1 424 415 40 ILE CB C 39.941 0.010 1 425 415 40 ILE CG1 C 28.247 0.076 1 426 415 40 ILE CG2 C 17.351 0.014 1 427 415 40 ILE CD1 C 14.912 0.059 1 428 415 40 ILE N N 128.259 0.018 1 429 416 41 GLU H H 7.479 0.017 1 430 416 41 GLU HA H 4.352 0.016 1 431 416 41 GLU HB2 H 1.858 0.016 2 432 416 41 GLU HB3 H 1.554 0.014 2 433 416 41 GLU HG2 H 1.774 0.015 2 434 416 41 GLU HG3 H 2.219 0.019 2 435 416 41 GLU C C 173.562 0.010 1 436 416 41 GLU CA C 55.717 0.075 1 437 416 41 GLU CB C 34.587 0.035 1 438 416 41 GLU CG C 35.830 0.044 1 439 416 41 GLU N N 117.727 0.026 1 440 417 42 VAL H H 8.803 0.035 1 441 417 42 VAL HA H 4.169 0.014 1 442 417 42 VAL HB H 1.783 0.014 1 443 417 42 VAL HG1 H 0.570 0.013 1 444 417 42 VAL HG2 H 0.460 0.014 1 445 417 42 VAL C C 175.428 0.010 1 446 417 42 VAL CA C 61.600 0.068 1 447 417 42 VAL CB C 32.635 0.012 1 448 417 42 VAL CG1 C 20.178 0.038 1 449 417 42 VAL CG2 C 21.195 0.026 1 450 417 42 VAL N N 126.868 0.018 1 451 418 43 ILE H H 8.509 0.029 1 452 418 43 ILE HA H 4.171 0.013 1 453 418 43 ILE HB H 1.909 0.012 1 454 418 43 ILE HG12 H 1.104 0.019 2 455 418 43 ILE HG13 H 1.314 0.015 2 456 418 43 ILE HG2 H 1.113 0.014 1 457 418 43 ILE HD1 H 0.552 0.014 1 458 418 43 ILE CA C 58.991 0.033 1 459 418 43 ILE CB C 37.744 0.010 1 460 418 43 ILE CG1 C 28.910 0.050 1 461 418 43 ILE CG2 C 16.679 0.034 1 462 418 43 ILE CD1 C 12.251 0.023 1 463 418 43 ILE N N 133.101 0.012 1 464 419 44 PRO HA H 4.301 0.012 1 465 419 44 PRO HB2 H 1.776 0.013 2 466 419 44 PRO HB3 H 2.330 0.012 2 467 419 44 PRO HG2 H 1.905 0.017 2 468 419 44 PRO HG3 H 2.020 0.011 2 469 419 44 PRO HD2 H 3.571 0.011 2 470 419 44 PRO HD3 H 3.991 0.011 2 471 419 44 PRO C C 177.016 0.010 1 472 419 44 PRO CA C 63.425 0.046 1 473 419 44 PRO CB C 32.375 0.049 1 474 419 44 PRO CG C 27.845 0.032 1 475 419 44 PRO CD C 51.303 0.053 1 476 420 45 ASP H H 9.183 0.014 1 477 420 45 ASP HA H 4.340 0.019 1 478 420 45 ASP HB2 H 2.767 0.011 2 479 420 45 ASP HB3 H 3.000 0.018 2 480 420 45 ASP C C 175.515 0.010 1 481 420 45 ASP CA C 55.413 0.013 1 482 420 45 ASP CB C 38.877 0.012 1 483 420 45 ASP N N 116.558 0.018 1 484 421 46 THR H H 7.014 0.011 1 485 421 46 THR HA H 4.901 0.014 1 486 421 46 THR HB H 4.690 0.015 1 487 421 46 THR HG2 H 1.360 0.012 1 488 421 46 THR CA C 59.585 0.011 1 489 421 46 THR CB C 69.799 0.028 1 490 421 46 THR CG2 C 21.765 0.016 1 491 421 46 THR N N 106.005 0.010 1 492 422 47 PRO HA H 4.317 0.014 1 493 422 47 PRO HB2 H 1.628 0.012 2 494 422 47 PRO HB3 H 2.820 0.016 2 495 422 47 PRO HG2 H 2.083 0.013 2 496 422 47 PRO HG3 H 2.307 0.016 2 497 422 47 PRO HD2 H 3.482 0.014 2 498 422 47 PRO HD3 H 3.925 0.010 2 499 422 47 PRO C C 180.095 0.010 1 500 422 47 PRO CA C 65.366 0.058 1 501 422 47 PRO CB C 33.157 0.026 1 502 422 47 PRO CG C 28.803 0.022 1 503 422 47 PRO CD C 50.541 0.010 1 504 423 48 ALA H H 8.996 0.053 1 505 423 48 ALA HA H 3.749 0.012 1 506 423 48 ALA HB H 1.095 0.013 1 507 423 48 ALA C C 178.184 0.010 1 508 423 48 ALA CA C 54.971 0.010 1 509 423 48 ALA CB C 21.189 0.010 1 510 423 48 ALA N N 119.444 0.018 1 511 424 49 GLU H H 7.543 0.011 1 512 424 49 GLU HA H 3.833 0.012 1 513 424 49 GLU HB2 H 2.087 0.018 2 514 424 49 GLU HB3 H 2.260 0.016 2 515 424 49 GLU HG2 H 2.206 0.012 1 516 424 49 GLU HG3 H 2.206 0.012 1 517 424 49 GLU C C 180.631 0.010 1 518 424 49 GLU CA C 59.308 0.053 1 519 424 49 GLU CB C 29.523 0.014 1 520 424 49 GLU CG C 37.268 0.010 1 521 424 49 GLU N N 119.531 0.012 1 522 425 50 ALA H H 8.489 0.033 1 523 425 50 ALA HA H 4.072 0.012 1 524 425 50 ALA HB H 1.472 0.011 1 525 425 50 ALA C C 180.364 0.010 1 526 425 50 ALA CA C 54.836 0.012 1 527 425 50 ALA CB C 17.966 0.010 1 528 425 50 ALA N N 123.043 0.011 1 529 426 51 GLY H H 8.242 0.018 1 530 426 51 GLY HA2 H 3.616 0.010 2 531 426 51 GLY HA3 H 4.194 0.017 2 532 426 51 GLY C C 174.012 0.010 1 533 426 51 GLY CA C 45.671 0.010 1 534 426 51 GLY N N 102.576 0.039 1 535 427 52 GLY H H 7.407 0.015 1 536 427 52 GLY HA2 H 3.750 0.015 2 537 427 52 GLY HA3 H 4.390 0.010 2 538 427 52 GLY C C 175.988 0.010 1 539 427 52 GLY CA C 44.930 0.010 1 540 427 52 GLY N N 104.002 0.019 1 541 428 53 LEU H H 7.445 0.015 1 542 428 53 LEU HA H 3.946 0.016 1 543 428 53 LEU HB2 H 1.404 0.016 2 544 428 53 LEU HB3 H 1.025 0.016 2 545 428 53 LEU HG H 1.462 0.010 1 546 428 53 LEU HD1 H 0.679 0.016 1 547 428 53 LEU HD2 H 0.767 0.013 1 548 428 53 LEU C C 174.991 0.010 1 549 428 53 LEU CA C 55.638 0.017 1 550 428 53 LEU CB C 42.830 0.013 1 551 428 53 LEU CG C 26.858 0.010 1 552 428 53 LEU CD1 C 25.306 0.084 1 553 428 53 LEU CD2 C 23.906 0.015 1 554 428 53 LEU N N 120.068 0.021 1 555 429 54 LYS H H 8.538 0.015 1 556 429 54 LYS HA H 4.430 0.015 1 557 429 54 LYS HB2 H 1.562 0.012 2 558 429 54 LYS HB3 H 1.674 0.011 2 559 429 54 LYS HG2 H 1.280 0.013 1 560 429 54 LYS HG3 H 1.280 0.013 1 561 429 54 LYS HD2 H 1.474 0.016 2 562 429 54 LYS HD3 H 1.588 0.010 2 563 429 54 LYS HE2 H 2.815 0.012 2 564 429 54 LYS HE3 H 2.924 0.010 2 565 429 54 LYS C C 175.351 0.010 1 566 429 54 LYS CA C 54.384 0.012 1 567 429 54 LYS CB C 37.113 0.026 1 568 429 54 LYS CG C 24.753 0.010 1 569 429 54 LYS CD C 28.849 0.018 1 570 429 54 LYS CE C 42.215 0.010 1 571 429 54 LYS N N 119.815 0.015 1 572 430 55 GLU H H 8.449 0.023 1 573 430 55 GLU HA H 3.438 0.018 1 574 430 55 GLU HB2 H 1.892 0.011 2 575 430 55 GLU HB3 H 1.803 0.011 2 576 430 55 GLU HG2 H 2.191 0.012 1 577 430 55 GLU HG3 H 2.191 0.012 1 578 430 55 GLU C C 177.475 0.010 1 579 430 55 GLU CA C 57.554 0.060 1 580 430 55 GLU CB C 28.945 0.019 1 581 430 55 GLU CG C 35.440 0.051 1 582 430 55 GLU N N 119.538 0.028 1 583 431 56 ASN H H 8.943 0.026 1 584 431 56 ASN HA H 4.159 0.014 1 585 431 56 ASN HB2 H 3.160 0.019 1 586 431 56 ASN HB3 H 3.160 0.019 1 587 431 56 ASN HD21 H 7.641 0.012 2 588 431 56 ASN HD22 H 6.726 0.010 2 589 431 56 ASN C C 173.971 0.010 1 590 431 56 ASN CA C 55.656 0.017 1 591 431 56 ASN CB C 37.906 0.010 1 592 431 56 ASN N N 118.172 0.019 1 593 431 56 ASN ND2 N 114.439 0.080 1 594 432 57 ASP H H 7.590 0.011 1 595 432 57 ASP HA H 4.555 0.016 1 596 432 57 ASP HB2 H 2.794 0.012 2 597 432 57 ASP HB3 H 2.150 0.018 2 598 432 57 ASP C C 175.891 0.010 1 599 432 57 ASP CA C 55.676 0.018 1 600 432 57 ASP CB C 42.540 0.052 1 601 432 57 ASP N N 120.447 0.013 1 602 433 58 VAL H H 7.655 0.017 1 603 433 58 VAL HA H 4.819 0.010 1 604 433 58 VAL HB H 1.908 0.013 1 605 433 58 VAL HG1 H 0.683 0.019 1 606 433 58 VAL HG2 H 0.956 0.013 1 607 433 58 VAL C C 176.416 0.010 1 608 433 58 VAL CA C 60.637 0.015 1 609 433 58 VAL CB C 34.239 0.091 1 610 433 58 VAL CG1 C 21.863 0.020 1 611 433 58 VAL CG2 C 22.513 0.064 1 612 433 58 VAL N N 116.718 0.012 1 613 434 59 ILE H H 9.387 0.014 1 614 434 59 ILE HA H 4.054 0.014 1 615 434 59 ILE HB H 1.696 0.019 1 616 434 59 ILE HG12 H 0.843 0.015 2 617 434 59 ILE HG13 H 1.675 0.010 2 618 434 59 ILE HG2 H 0.773 0.014 1 619 434 59 ILE HD1 H 0.639 0.014 1 620 434 59 ILE C C 175.710 0.010 1 621 434 59 ILE CA C 62.911 0.018 1 622 434 59 ILE CB C 39.144 0.010 1 623 434 59 ILE CG1 C 26.983 0.058 1 624 434 59 ILE CG2 C 18.303 0.015 1 625 434 59 ILE CD1 C 14.022 0.010 1 626 434 59 ILE N N 127.732 0.022 1 627 435 60 ILE H H 8.521 0.016 1 628 435 60 ILE HA H 4.832 0.017 1 629 435 60 ILE HB H 1.974 0.015 1 630 435 60 ILE HG12 H 0.984 0.014 2 631 435 60 ILE HG13 H 1.187 0.012 2 632 435 60 ILE HG2 H 0.887 0.012 1 633 435 60 ILE HD1 H 0.692 0.013 1 634 435 60 ILE C C 177.873 0.010 1 635 435 60 ILE CA C 61.414 0.016 1 636 435 60 ILE CB C 39.463 0.014 1 637 435 60 ILE CG1 C 26.188 0.025 1 638 435 60 ILE CG2 C 17.953 0.045 1 639 435 60 ILE CD1 C 13.338 0.033 1 640 435 60 ILE N N 120.144 0.017 1 641 436 61 SER H H 7.843 0.012 1 642 436 61 SER HA H 5.061 0.019 1 643 436 61 SER HB2 H 3.465 0.011 2 644 436 61 SER HB3 H 3.628 0.011 2 645 436 61 SER C C 173.459 0.010 1 646 436 61 SER CA C 57.869 0.011 1 647 436 61 SER CB C 64.479 0.013 1 648 436 61 SER N N 116.547 0.017 1 649 437 62 ILE H H 8.761 0.017 1 650 437 62 ILE HA H 4.534 0.014 1 651 437 62 ILE HB H 1.553 0.014 1 652 437 62 ILE HG12 H 0.806 0.016 2 653 437 62 ILE HG13 H 0.853 0.010 2 654 437 62 ILE HG2 H 0.682 0.014 1 655 437 62 ILE HD1 H 0.784 0.015 1 656 437 62 ILE C C 175.020 0.010 1 657 437 62 ILE CA C 61.403 0.019 1 658 437 62 ILE CB C 41.294 0.010 1 659 437 62 ILE CG1 C 27.750 0.030 1 660 437 62 ILE CG2 C 18.742 0.017 1 661 437 62 ILE CD1 C 15.287 0.015 1 662 437 62 ILE N N 119.607 0.024 1 663 438 63 ASN H H 9.543 0.016 1 664 438 63 ASN HA H 4.550 0.019 1 665 438 63 ASN HB2 H 3.132 0.012 2 666 438 63 ASN HB3 H 2.870 0.014 2 667 438 63 ASN HD21 H 7.597 0.013 2 668 438 63 ASN HD22 H 7.192 0.016 2 669 438 63 ASN C C 175.337 0.010 1 670 438 63 ASN CA C 53.954 0.013 1 671 438 63 ASN CB C 35.469 0.049 1 672 438 63 ASN N N 128.259 0.015 1 673 438 63 ASN ND2 N 108.573 0.056 1 674 439 64 GLY H H 8.652 0.025 1 675 439 64 GLY HA2 H 3.525 0.010 2 676 439 64 GLY HA3 H 4.141 0.010 2 677 439 64 GLY C C 173.780 0.010 1 678 439 64 GLY CA C 45.109 0.010 1 679 439 64 GLY N N 103.563 0.013 1 680 440 65 GLN H H 7.965 0.017 1 681 440 65 GLN HA H 4.555 0.011 1 682 440 65 GLN HB2 H 1.995 0.011 2 683 440 65 GLN HB3 H 2.086 0.013 2 684 440 65 GLN HE21 H 7.419 0.012 2 685 440 65 GLN HE22 H 6.900 0.011 2 686 440 65 GLN C C 175.632 0.010 1 687 440 65 GLN CA C 53.722 0.014 1 688 440 65 GLN CB C 30.014 0.017 1 689 440 65 GLN CG C 33.243 0.010 1 690 440 65 GLN N N 121.068 0.010 1 691 440 65 GLN NE2 N 112.288 0.086 1 692 441 66 SER H H 8.732 0.060 1 693 441 66 SER HA H 4.399 0.017 1 694 441 66 SER HB2 H 3.758 0.017 1 695 441 66 SER HB3 H 3.758 0.017 1 696 441 66 SER C C 173.792 0.010 1 697 441 66 SER CA C 59.865 0.043 1 698 441 66 SER CB C 63.737 0.010 1 699 441 66 SER N N 121.663 0.013 1 700 442 67 VAL H H 7.700 0.011 1 701 442 67 VAL HA H 4.303 0.014 1 702 442 67 VAL HB H 1.672 0.014 1 703 442 67 VAL HG1 H 0.685 0.012 1 704 442 67 VAL HG2 H 0.637 0.010 1 705 442 67 VAL C C 174.783 0.010 1 706 442 67 VAL CA C 60.626 0.010 1 707 442 67 VAL CB C 33.712 0.054 1 708 442 67 VAL CG1 C 22.557 0.010 1 709 442 67 VAL CG2 C 20.434 0.010 1 710 442 67 VAL N N 122.370 0.021 1 711 443 68 VAL H H 9.177 0.026 1 712 443 68 VAL HA H 4.257 0.011 1 713 443 68 VAL HB H 2.239 0.013 1 714 443 68 VAL HG1 H 0.872 0.019 1 715 443 68 VAL HG2 H 0.854 0.019 1 716 443 68 VAL C C 175.867 0.010 1 717 443 68 VAL CA C 61.425 0.035 1 718 443 68 VAL CB C 33.397 0.027 1 719 443 68 VAL CG1 C 20.953 0.096 1 720 443 68 VAL CG2 C 20.118 0.017 1 721 443 68 VAL N N 120.933 0.014 1 722 444 69 SER H H 7.875 0.033 1 723 444 69 SER HA H 4.709 0.013 1 724 444 69 SER HB2 H 4.175 0.012 2 725 444 69 SER HB3 H 3.773 0.012 2 726 444 69 SER C C 174.414 0.010 1 727 444 69 SER CA C 55.964 0.025 1 728 444 69 SER CB C 66.781 0.015 1 729 444 69 SER N N 114.570 0.011 1 730 445 70 ALA H H 8.843 0.017 1 731 445 70 ALA HA H 3.577 0.017 1 732 445 70 ALA HB H 0.484 0.016 1 733 445 70 ALA C C 178.494 0.010 1 734 445 70 ALA CA C 54.736 0.034 1 735 445 70 ALA CB C 17.378 0.025 1 736 445 70 ALA N N 123.063 0.018 1 737 446 71 ASN H H 8.038 0.067 1 738 446 71 ASN HA H 3.433 0.013 1 739 446 71 ASN HB2 H 2.675 0.016 2 740 446 71 ASN HB3 H 2.553 0.016 2 741 446 71 ASN HD21 H 7.808 0.012 2 742 446 71 ASN HD22 H 7.132 0.012 2 743 446 71 ASN C C 176.899 0.010 1 744 446 71 ASN CA C 55.828 0.010 1 745 446 71 ASN CB C 37.700 0.016 1 746 446 71 ASN N N 114.754 0.010 1 747 446 71 ASN ND2 N 115.555 0.042 1 748 447 72 ASP H H 7.425 0.039 1 749 447 72 ASP HA H 4.205 0.015 1 750 447 72 ASP HB2 H 2.889 0.011 2 751 447 72 ASP HB3 H 2.701 0.011 2 752 447 72 ASP C C 178.140 0.010 1 753 447 72 ASP CA C 57.305 0.014 1 754 447 72 ASP CB C 41.290 0.020 1 755 447 72 ASP N N 117.787 0.010 1 756 448 73 VAL H H 6.774 0.014 1 757 448 73 VAL HA H 3.254 0.017 1 758 448 73 VAL HB H 1.841 0.010 1 759 448 73 VAL HG1 H 0.599 0.010 1 760 448 73 VAL HG2 H 0.784 0.019 1 761 448 73 VAL C C 176.954 0.010 1 762 448 73 VAL CA C 66.043 0.050 1 763 448 73 VAL CB C 31.316 0.019 1 764 448 73 VAL CG1 C 20.220 0.010 1 765 448 73 VAL CG2 C 23.649 0.010 1 766 448 73 VAL N N 117.166 0.014 1 767 449 74 SER H H 7.450 0.011 1 768 449 74 SER HA H 3.872 0.015 1 769 449 74 SER HB2 H 3.563 0.011 2 770 449 74 SER HB3 H 3.770 0.011 2 771 449 74 SER C C 176.648 0.010 1 772 449 74 SER CA C 61.495 0.010 1 773 449 74 SER CB C 62.800 0.029 1 774 449 74 SER N N 111.799 0.012 1 775 450 75 ASP H H 7.980 0.020 1 776 450 75 ASP HA H 4.316 0.013 1 777 450 75 ASP HB2 H 2.556 0.013 2 778 450 75 ASP HB3 H 2.774 0.010 2 779 450 75 ASP C C 178.620 0.010 1 780 450 75 ASP CA C 57.486 0.032 1 781 450 75 ASP CB C 40.664 0.012 1 782 450 75 ASP N N 118.001 0.016 1 783 451 76 VAL H H 7.554 0.013 1 784 451 76 VAL HA H 3.657 0.013 1 785 451 76 VAL HB H 1.968 0.013 1 786 451 76 VAL HG1 H 0.840 0.014 1 787 451 76 VAL HG2 H 0.964 0.012 1 788 451 76 VAL C C 177.980 0.010 1 789 451 76 VAL CA C 66.319 0.043 1 790 451 76 VAL CB C 31.443 0.047 1 791 451 76 VAL CG1 C 22.143 0.030 1 792 451 76 VAL CG2 C 22.770 0.023 1 793 451 76 VAL N N 119.230 0.039 1 794 452 77 ILE H H 7.887 0.017 1 795 452 77 ILE HA H 3.453 0.014 1 796 452 77 ILE HB H 1.838 0.014 1 797 452 77 ILE HG12 H 0.722 0.017 2 798 452 77 ILE HG13 H 1.748 0.016 2 799 452 77 ILE HG2 H 0.763 0.019 1 800 452 77 ILE HD1 H 0.670 0.013 1 801 452 77 ILE C C 176.276 0.010 1 802 452 77 ILE CA C 65.528 0.011 1 803 452 77 ILE CB C 38.095 0.048 1 804 452 77 ILE CG1 C 29.582 0.064 1 805 452 77 ILE CG2 C 17.598 0.073 1 806 452 77 ILE CD1 C 15.398 0.037 1 807 452 77 ILE N N 119.799 0.038 1 808 453 78 LYS H H 7.207 0.012 1 809 453 78 LYS HA H 3.942 0.013 1 810 453 78 LYS HB2 H 1.913 0.012 1 811 453 78 LYS HB3 H 1.913 0.012 1 812 453 78 LYS HG2 H 1.474 0.013 2 813 453 78 LYS HG3 H 1.706 0.019 2 814 453 78 LYS HD2 H 1.731 0.013 1 815 453 78 LYS HD3 H 1.731 0.013 1 816 453 78 LYS HE2 H 3.004 0.013 1 817 453 78 LYS HE3 H 3.004 0.013 1 818 453 78 LYS C C 178.519 0.010 1 819 453 78 LYS CA C 59.130 0.031 1 820 453 78 LYS CB C 32.858 0.027 1 821 453 78 LYS CG C 25.571 0.047 1 822 453 78 LYS CD C 29.652 0.062 1 823 453 78 LYS CE C 42.050 0.013 1 824 453 78 LYS N N 113.199 0.011 1 825 454 79 ARG H H 7.377 0.015 1 826 454 79 ARG HA H 4.365 0.014 1 827 454 79 ARG HB2 H 1.849 0.014 1 828 454 79 ARG HB3 H 1.849 0.014 1 829 454 79 ARG HG2 H 1.630 0.014 2 830 454 79 ARG HG3 H 1.707 0.016 2 831 454 79 ARG HD2 H 3.182 0.014 1 832 454 79 ARG HD3 H 3.182 0.014 1 833 454 79 ARG HE H 7.573 0.012 1 834 454 79 ARG C C 176.831 0.010 1 835 454 79 ARG CA C 57.576 0.049 1 836 454 79 ARG CB C 33.367 0.044 1 837 454 79 ARG CG C 27.802 0.020 1 838 454 79 ARG CD C 43.466 0.011 1 839 454 79 ARG N N 116.117 0.013 1 840 454 79 ARG NE N 85.369 0.018 1 841 455 80 GLU H H 7.840 0.026 1 842 455 80 GLU HA H 4.645 0.015 1 843 455 80 GLU HB2 H 1.602 0.018 2 844 455 80 GLU HB3 H 1.994 0.014 2 845 455 80 GLU HG2 H 2.161 0.015 2 846 455 80 GLU HG3 H 2.289 0.011 2 847 455 80 GLU C C 176.210 0.010 1 848 455 80 GLU CA C 55.498 0.010 1 849 455 80 GLU CB C 31.500 0.038 1 850 455 80 GLU CG C 36.552 0.019 1 851 455 80 GLU N N 118.057 0.010 1 852 456 81 SER H H 8.623 0.031 1 853 456 81 SER HA H 4.390 0.011 1 854 456 81 SER HB2 H 3.847 0.010 1 855 456 81 SER HB3 H 3.847 0.010 1 856 456 81 SER C C 174.468 0.010 1 857 456 81 SER CA C 59.181 0.010 1 858 456 81 SER CB C 63.855 0.010 1 859 456 81 SER N N 115.070 0.018 1 860 457 82 THR H H 7.736 0.040 1 861 457 82 THR HA H 4.268 0.013 1 862 457 82 THR HB H 3.841 0.015 1 863 457 82 THR HG2 H 1.009 0.011 1 864 457 82 THR C C 172.580 0.010 1 865 457 82 THR CA C 62.881 0.017 1 866 457 82 THR CB C 70.790 0.024 1 867 457 82 THR CG2 C 21.703 0.010 1 868 457 82 THR N N 116.743 0.010 1 869 458 83 LEU H H 8.498 0.010 1 870 458 83 LEU HA H 4.539 0.014 1 871 458 83 LEU HB2 H 2.196 0.017 2 872 458 83 LEU HB3 H 0.914 0.013 2 873 458 83 LEU HG H 1.451 0.015 1 874 458 83 LEU HD1 H 0.676 0.013 1 875 458 83 LEU HD2 H 0.604 0.013 1 876 458 83 LEU C C 173.833 0.010 1 877 458 83 LEU CA C 52.866 0.010 1 878 458 83 LEU CB C 41.892 0.050 1 879 458 83 LEU CG C 27.186 0.056 1 880 458 83 LEU CD1 C 27.413 0.029 1 881 458 83 LEU CD2 C 24.352 0.049 1 882 458 83 LEU N N 124.252 0.012 1 883 459 84 ASN H H 9.398 0.025 1 884 459 84 ASN HA H 5.081 0.012 1 885 459 84 ASN HB2 H 2.939 0.019 2 886 459 84 ASN HB3 H 2.668 0.010 2 887 459 84 ASN HD21 H 6.709 0.018 2 888 459 84 ASN HD22 H 7.208 0.012 2 889 459 84 ASN C C 174.915 0.010 1 890 459 84 ASN CA C 52.826 0.043 1 891 459 84 ASN CB C 37.814 0.035 1 892 459 84 ASN N N 125.003 0.075 1 893 459 84 ASN ND2 N 113.551 0.043 1 894 460 85 MET H H 9.640 0.024 1 895 460 85 MET HA H 4.994 0.017 1 896 460 85 MET HB2 H 1.752 0.018 2 897 460 85 MET HB3 H 2.042 0.011 2 898 460 85 MET HG2 H 2.146 0.014 2 899 460 85 MET HG3 H 2.543 0.011 2 900 460 85 MET HE H 1.720 0.010 1 901 460 85 MET C C 175.084 0.010 1 902 460 85 MET CA C 55.278 0.016 1 903 460 85 MET CB C 34.921 0.044 1 904 460 85 MET CG C 33.574 0.036 1 905 460 85 MET CE C 17.747 0.010 1 906 460 85 MET N N 125.252 0.012 1 907 461 86 VAL H H 8.526 0.018 1 908 461 86 VAL HA H 4.642 0.015 1 909 461 86 VAL HB H 1.934 0.016 1 910 461 86 VAL HG1 H 0.686 0.015 1 911 461 86 VAL HG2 H 0.739 0.015 1 912 461 86 VAL C C 176.954 0.010 1 913 461 86 VAL CA C 62.724 0.031 1 914 461 86 VAL CB C 32.112 0.055 1 915 461 86 VAL CG1 C 21.188 0.010 1 916 461 86 VAL CG2 C 21.588 0.010 1 917 461 86 VAL N N 123.788 0.018 1 918 462 87 VAL H H 9.028 0.016 1 919 462 87 VAL HA H 5.139 0.017 1 920 462 87 VAL HB H 1.685 0.015 1 921 462 87 VAL HG1 H 0.666 0.012 1 922 462 87 VAL HG2 H 0.692 0.015 1 923 462 87 VAL C C 174.171 0.010 1 924 462 87 VAL CA C 57.976 0.031 1 925 462 87 VAL CB C 34.871 0.033 1 926 462 87 VAL CG1 C 21.189 0.016 1 927 462 87 VAL CG2 C 20.205 0.016 1 928 462 87 VAL N N 123.157 0.014 1 929 463 88 ARG H H 9.399 0.017 1 930 463 88 ARG HA H 5.054 0.016 1 931 463 88 ARG HB2 H 1.547 0.013 2 932 463 88 ARG HB3 H 1.766 0.011 2 933 463 88 ARG HG2 H 1.343 0.014 2 934 463 88 ARG HG3 H 1.443 0.013 2 935 463 88 ARG HD2 H 2.968 0.011 2 936 463 88 ARG HD3 H 3.055 0.010 2 937 463 88 ARG HE H 7.861 0.011 1 938 463 88 ARG C C 174.876 0.010 1 939 463 88 ARG CA C 53.594 0.011 1 940 463 88 ARG CB C 29.986 0.019 1 941 463 88 ARG CG C 26.335 0.043 1 942 463 88 ARG CD C 41.585 0.054 1 943 463 88 ARG N N 124.758 0.012 1 944 463 88 ARG NE N 83.310 0.013 1 945 464 89 ARG H H 8.869 0.014 1 946 464 89 ARG HA H 4.581 0.014 1 947 464 89 ARG HB2 H 1.589 0.017 1 948 464 89 ARG HB3 H 1.589 0.017 1 949 464 89 ARG HG2 H 1.399 0.012 2 950 464 89 ARG HG3 H 1.506 0.017 2 951 464 89 ARG HD2 H 2.874 0.016 2 952 464 89 ARG HD3 H 3.138 0.013 2 953 464 89 ARG C C 176.529 0.010 1 954 464 89 ARG CA C 54.659 0.010 1 955 464 89 ARG CB C 32.283 0.010 1 956 464 89 ARG CG C 25.364 0.073 1 957 464 89 ARG CD C 43.435 0.050 1 958 464 89 ARG N N 132.279 0.026 1 959 465 90 GLY H H 8.908 0.036 1 960 465 90 GLY HA2 H 3.797 0.012 2 961 465 90 GLY HA3 H 3.462 0.010 2 962 465 90 GLY C C 173.804 0.010 1 963 465 90 GLY CA C 47.091 0.010 1 964 465 90 GLY N N 118.113 0.018 1 965 466 91 ASN H H 8.683 0.038 1 966 466 91 ASN HA H 4.707 0.016 1 967 466 91 ASN HB2 H 2.721 0.016 2 968 466 91 ASN HB3 H 2.837 0.014 2 969 466 91 ASN HD21 H 7.513 0.011 2 970 466 91 ASN HD22 H 6.845 0.010 2 971 466 91 ASN C C 174.601 0.010 1 972 466 91 ASN CA C 52.693 0.049 1 973 466 91 ASN CB C 38.975 0.013 1 974 466 91 ASN N N 124.278 0.016 1 975 466 91 ASN ND2 N 112.264 0.049 1 976 467 92 GLU H H 7.759 0.016 1 977 467 92 GLU HA H 4.556 0.012 1 978 467 92 GLU HB2 H 1.899 0.018 1 979 467 92 GLU HB3 H 1.899 0.018 1 980 467 92 GLU HG2 H 2.168 0.013 1 981 467 92 GLU HG3 H 2.168 0.013 1 982 467 92 GLU C C 174.039 0.010 1 983 467 92 GLU CA C 55.242 0.011 1 984 467 92 GLU CB C 33.635 0.060 1 985 467 92 GLU CG C 36.089 0.010 1 986 467 92 GLU N N 118.630 0.012 1 987 468 93 ASP H H 8.231 0.057 1 988 468 93 ASP HA H 5.466 0.012 1 989 468 93 ASP HB2 H 2.159 0.013 2 990 468 93 ASP HB3 H 2.410 0.012 2 991 468 93 ASP C C 176.256 0.010 1 992 468 93 ASP CA C 52.945 0.011 1 993 468 93 ASP CB C 40.922 0.012 1 994 468 93 ASP N N 122.395 0.024 1 995 469 94 ILE H H 9.504 0.021 1 996 469 94 ILE HA H 4.396 0.013 1 997 469 94 ILE HB H 1.700 0.013 1 998 469 94 ILE HG12 H 1.083 0.011 2 999 469 94 ILE HG13 H 1.210 0.014 2 1000 469 94 ILE HG2 H 0.781 0.015 1 1001 469 94 ILE HD1 H 0.704 0.012 1 1002 469 94 ILE C C 174.297 0.010 1 1003 469 94 ILE CA C 59.398 0.041 1 1004 469 94 ILE CB C 40.687 0.017 1 1005 469 94 ILE CG1 C 27.146 0.027 1 1006 469 94 ILE CG2 C 17.154 0.057 1 1007 469 94 ILE CD1 C 12.675 0.017 1 1008 469 94 ILE N N 123.853 0.013 1 1009 470 95 MET H H 8.345 0.053 1 1010 470 95 MET HA H 5.119 0.017 1 1011 470 95 MET HB2 H 1.881 0.013 2 1012 470 95 MET HB3 H 1.993 0.013 2 1013 470 95 MET HG2 H 2.440 0.017 1 1014 470 95 MET HG3 H 2.440 0.017 1 1015 470 95 MET HE H 1.927 0.011 1 1016 470 95 MET C C 175.611 0.010 1 1017 470 95 MET CA C 54.814 0.018 1 1018 470 95 MET CB C 32.868 0.017 1 1019 470 95 MET CG C 32.461 0.038 1 1020 470 95 MET CE C 16.916 0.066 1 1021 470 95 MET N N 124.573 0.015 1 1022 471 96 ILE H H 8.816 0.018 1 1023 471 96 ILE HA H 4.358 0.013 1 1024 471 96 ILE HB H 1.539 0.012 1 1025 471 96 ILE HG12 H 1.152 0.018 1 1026 471 96 ILE HG13 H 1.152 0.018 1 1027 471 96 ILE HG2 H 0.591 0.013 1 1028 471 96 ILE HD1 H 0.623 0.014 1 1029 471 96 ILE C C 174.808 0.010 1 1030 471 96 ILE CA C 58.671 0.043 1 1031 471 96 ILE CB C 41.758 0.018 1 1032 471 96 ILE CG1 C 27.045 0.010 1 1033 471 96 ILE CG2 C 17.029 0.037 1 1034 471 96 ILE CD1 C 11.728 0.011 1 1035 471 96 ILE N N 128.002 0.013 1 1036 472 97 THR H H 9.019 0.089 1 1037 472 97 THR HA H 5.330 0.017 1 1038 472 97 THR HB H 3.803 0.010 1 1039 472 97 THR HG2 H 1.024 0.012 1 1040 472 97 THR C C 173.983 0.010 1 1041 472 97 THR CA C 62.010 0.018 1 1042 472 97 THR CB C 70.464 0.012 1 1043 472 97 THR CG2 C 21.451 0.010 1 1044 472 97 THR N N 125.588 0.011 1 1045 473 98 VAL H H 9.009 0.018 1 1046 473 98 VAL HA H 4.327 0.016 1 1047 473 98 VAL HB H 1.704 0.020 1 1048 473 98 VAL HG1 H 0.596 0.016 1 1049 473 98 VAL HG2 H 0.801 0.015 1 1050 473 98 VAL C C 174.805 0.010 1 1051 473 98 VAL CA C 60.173 0.034 1 1052 473 98 VAL CB C 36.005 0.018 1 1053 473 98 VAL CG1 C 22.062 0.045 1 1054 473 98 VAL CG2 C 22.788 0.011 1 1055 473 98 VAL N N 126.285 0.010 1 1056 474 99 ILE H H 8.549 0.040 1 1057 474 99 ILE HA H 4.706 0.014 1 1058 474 99 ILE HB H 1.906 0.010 1 1059 474 99 ILE HG12 H 1.247 0.012 2 1060 474 99 ILE HG13 H 1.421 0.014 2 1061 474 99 ILE HG2 H 0.942 0.012 1 1062 474 99 ILE HD1 H 0.819 0.011 1 1063 474 99 ILE CA C 56.908 0.015 1 1064 474 99 ILE CB C 38.014 0.010 1 1065 474 99 ILE CG1 C 27.208 0.030 1 1066 474 99 ILE CG2 C 17.244 0.010 1 1067 474 99 ILE CD1 C 12.531 0.010 1 1068 474 99 ILE N N 129.446 0.018 1 1069 475 100 PRO HA H 4.190 0.014 1 1070 475 100 PRO HB2 H 1.746 0.010 2 1071 475 100 PRO HB3 H 1.918 0.018 2 1072 475 100 PRO HG2 H 1.561 0.014 2 1073 475 100 PRO HG3 H 2.063 0.012 2 1074 475 100 PRO HD2 H 3.750 0.017 2 1075 475 100 PRO HD3 H 3.833 0.011 2 1076 475 100 PRO C C 175.663 0.010 1 1077 475 100 PRO CA C 62.960 0.023 1 1078 475 100 PRO CB C 32.898 0.026 1 1079 475 100 PRO CG C 27.054 0.021 1 1080 475 100 PRO CD C 50.665 0.058 1 1081 476 101 GLU H H 8.515 0.041 1 1082 476 101 GLU HA H 4.659 0.014 1 1083 476 101 GLU HB2 H 1.945 0.010 2 1084 476 101 GLU HB3 H 2.056 0.010 2 1085 476 101 GLU HG2 H 2.313 0.014 1 1086 476 101 GLU HG3 H 2.313 0.014 1 1087 476 101 GLU C C 175.375 0.010 1 1088 476 101 GLU CA C 54.219 0.029 1 1089 476 101 GLU CB C 32.605 0.031 1 1090 476 101 GLU CG C 35.832 0.010 1 1091 476 101 GLU N N 121.113 0.016 1 1092 477 102 GLU H H 8.543 0.059 1 1093 477 102 GLU HA H 4.882 0.014 1 1094 477 102 GLU HB2 H 1.852 0.013 1 1095 477 102 GLU HB3 H 1.852 0.013 1 1096 477 102 GLU HG2 H 1.996 0.015 2 1097 477 102 GLU HG3 H 2.230 0.013 2 1098 477 102 GLU C C 176.130 0.010 1 1099 477 102 GLU CA C 55.681 0.065 1 1100 477 102 GLU CB C 31.011 0.010 1 1101 477 102 GLU CG C 37.044 0.025 1 1102 477 102 GLU N N 121.843 0.013 1 1103 478 103 ILE H H 8.738 0.011 1 1104 478 103 ILE HA H 4.342 0.011 1 1105 478 103 ILE HB H 1.649 0.017 1 1106 478 103 ILE HG12 H 0.841 0.011 2 1107 478 103 ILE HG13 H 1.172 0.015 2 1108 478 103 ILE HG2 H 0.688 0.012 1 1109 478 103 ILE HD1 H 0.413 0.014 1 1110 478 103 ILE C C 174.622 0.010 1 1111 478 103 ILE CA C 60.205 0.010 1 1112 478 103 ILE CB C 40.964 0.018 1 1113 478 103 ILE CG1 C 26.817 0.035 1 1114 478 103 ILE CG2 C 17.413 0.018 1 1115 478 103 ILE CD1 C 13.275 0.064 1 1116 478 103 ILE N N 121.687 0.022 1 1117 479 104 ASP H H 8.298 0.011 1 1118 479 104 ASP HA H 4.860 0.012 1 1119 479 104 ASP HB2 H 2.382 0.013 2 1120 479 104 ASP HB3 H 2.688 0.013 2 1121 479 104 ASP CA C 52.633 0.012 1 1122 479 104 ASP CB C 40.575 0.010 1 1123 479 104 ASP N N 123.920 0.019 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY 13C,15N-filtered in F1' '2D 1H-1H TOCSY,13C,15N-filtered in F1' '3D 1H-13C NOESY, 13C-filtered in F1' stop_ loop_ _Sample_label $sample_2 $sample_4 $sample_3 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name peptide _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP H H 8.347 0.014 1 2 1 1 ASP HA H 4.652 0.012 1 3 1 1 ASP HB2 H 2.769 0.015 2 4 1 1 ASP HB3 H 2.788 0.010 2 5 2 2 SER H H 8.514 0.013 1 6 2 2 SER HA H 4.600 0.018 1 7 2 2 SER HB2 H 3.926 0.028 2 8 2 2 SER HB3 H 3.948 0.014 2 9 3 3 ARG H H 8.001 0.013 1 10 3 3 ARG HA H 4.129 0.016 1 11 3 3 ARG HB2 H 1.683 0.015 2 12 3 3 ARG HB3 H 1.819 0.019 2 13 3 3 ARG HG2 H 1.183 0.015 2 14 3 3 ARG HG3 H 1.413 0.014 2 15 3 3 ARG HD2 H 2.787 0.010 2 16 3 3 ARG HD3 H 2.751 0.010 2 17 4 4 ILE H H 8.420 0.014 1 18 4 4 ILE HA H 4.619 0.014 1 19 4 4 ILE HB H 1.771 0.013 1 20 4 4 ILE HG12 H 1.017 0.017 2 21 4 4 ILE HG13 H 1.709 0.013 2 22 4 4 ILE HG2 H 0.843 0.017 1 23 4 4 ILE HD1 H 0.339 0.015 1 24 5 5 TRP H H 9.598 0.013 1 25 5 5 TRP HA H 4.690 0.015 1 26 5 5 TRP HB2 H 3.008 0.017 2 27 5 5 TRP HB3 H 3.093 0.016 2 28 5 5 TRP HD1 H 7.362 0.017 1 29 5 5 TRP HE1 H 10.447 0.013 1 30 5 5 TRP HE3 H 7.451 0.018 1 31 5 5 TRP HZ2 H 7.409 0.012 1 32 5 5 TRP HZ3 H 7.155 0.013 1 33 5 5 TRP HH2 H 7.196 0.016 2 34 6 6 TRP H H 8.994 0.013 1 35 6 6 TRP HA H 5.861 0.013 1 36 6 6 TRP HB2 H 3.040 0.016 2 37 6 6 TRP HB3 H 3.489 0.014 2 38 6 6 TRP HD1 H 7.335 0.011 1 39 6 6 TRP HE1 H 9.930 0.011 1 40 6 6 TRP HE3 H 7.614 0.013 1 41 6 6 TRP HZ2 H 7.369 0.015 1 42 6 6 TRP HZ3 H 7.056 0.012 1 43 6 6 TRP HH2 H 7.106 0.013 2 44 7 7 VAL H H 8.970 0.015 1 45 7 7 VAL HA H 4.640 0.016 1 46 7 7 VAL HB H 2.427 0.016 1 47 7 7 VAL HG1 H 1.024 0.016 1 48 7 7 VAL HG2 H 0.642 0.017 1 stop_ save_