data_28052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the C. diphtheriae methionine sulfoxide reductase B ; _BMRB_accession_number 28052 _BMRB_flat_file_name bmr28052.str _Entry_type original _Submission_date 2019-11-29 _Accession_date 2019-11-29 _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 Tossounian Maria-Armineh N. . 2 Messens Joris . . 3 Volkov Alexander N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 622 "13C chemical shifts" 488 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-27 update BMRB 'update entry citation' 2020-01-30 original author 'original release' stop_ _Original_release_date 2019-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Methionine sulfoxide reductase B from Corynebacterium diphtheriae catalyzes sulfoxide reduction via an intramolecular disulfide cascade ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31992594 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossounian Maria-Armineh A. . 2 'Khanh Truong' Anh-Co C. . 3 Buts Lieven . . 4 Wahni Khadija . . 5 Mourenza Alvaro . . 6 Leermakers Martine . . 7 Vertommen Didier . . 8 Mateos 'Luis Mariano' M. . 9 Volkov Alexander N. . 10 Messens Joris . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 295 _Journal_issue 11 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3664 _Page_last 3677 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MsrB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MsrB $MsrB Zinc $entity_ZN 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_MsrB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MsrB _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details 'SG atoms of C48, C51, C97, and C100 are bound to a Zn atom' ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MTNFKLITDTEWRQRLSSEE YRVLREAGTEAPHTGEYTNT TTEGIYSCRACGTELFRSTE KFNSHCGWPSFFSPLAGDKV IERTDTSHGMVRTEVICANC ESHLGHVFAGEGYDTPTDLR YCINSVCLTLIPAEES ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 ASN 4 PHE 5 LYS 6 LEU 7 ILE 8 THR 9 ASP 10 THR 11 GLU 12 TRP 13 ARG 14 GLN 15 ARG 16 LEU 17 SER 18 SER 19 GLU 20 GLU 21 TYR 22 ARG 23 VAL 24 LEU 25 ARG 26 GLU 27 ALA 28 GLY 29 THR 30 GLU 31 ALA 32 PRO 33 HIS 34 THR 35 GLY 36 GLU 37 TYR 38 THR 39 ASN 40 THR 41 THR 42 THR 43 GLU 44 GLY 45 ILE 46 TYR 47 SER 48 CYS 49 ARG 50 ALA 51 CYS 52 GLY 53 THR 54 GLU 55 LEU 56 PHE 57 ARG 58 SER 59 THR 60 GLU 61 LYS 62 PHE 63 ASN 64 SER 65 HIS 66 CYS 67 GLY 68 TRP 69 PRO 70 SER 71 PHE 72 PHE 73 SER 74 PRO 75 LEU 76 ALA 77 GLY 78 ASP 79 LYS 80 VAL 81 ILE 82 GLU 83 ARG 84 THR 85 ASP 86 THR 87 SER 88 HIS 89 GLY 90 MET 91 VAL 92 ARG 93 THR 94 GLU 95 VAL 96 ILE 97 CYS 98 ALA 99 ASN 100 CYS 101 GLU 102 SER 103 HIS 104 LEU 105 GLY 106 HIS 107 VAL 108 PHE 109 ALA 110 GLY 111 GLU 112 GLY 113 TYR 114 ASP 115 THR 116 PRO 117 THR 118 ASP 119 LEU 120 ARG 121 TYR 122 CYS 123 ILE 124 ASN 125 SER 126 VAL 127 CYS 128 LEU 129 THR 130 LEU 131 ILE 132 PRO 133 ALA 134 GLU 135 GLU 136 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MsrB 'Corynebacterium diphtheriae' 1717 Bacteria . Corynebacterium diphtheriae 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 $MsrB 'recombinant technology' . Escherichia coli 'Rosetta (DE3)' pET28b(+) 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 $MsrB 1 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _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' 165 . mM pH 7.0 . 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 '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D (H)CCH-TOCSY' '3D H(C)CH-TOCSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' 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 MsrB _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 3 3 ASN HA H 4.73952 0.04 1 2 3 3 ASN HB2 H 2.62294 0.04 2 3 3 3 ASN HB3 H 2.83482 0.04 2 4 3 3 ASN HD21 H 6.93711 0.04 2 5 3 3 ASN HD22 H 7.59464 0.04 2 6 3 3 ASN C C 176.70781 0.4 1 7 3 3 ASN CA C 51.82291 0.4 1 8 3 3 ASN CB C 37.45532 0.4 1 9 3 3 ASN ND2 N 111.18464 0.2 1 10 4 4 PHE H H 8.83724 0.04 1 11 4 4 PHE HA H 3.97031 0.04 1 12 4 4 PHE HB2 H 2.85747 0.04 2 13 4 4 PHE HB3 H 3.16564 0.04 2 14 4 4 PHE HD1 H 7.29248 0.04 3 15 4 4 PHE HD2 H 7.29248 0.04 3 16 4 4 PHE C C 177.10663 0.4 1 17 4 4 PHE CA C 61.63534 0.4 1 18 4 4 PHE CB C 39.36058 0.4 1 19 4 4 PHE CD1 C 130.36076 0.4 3 20 4 4 PHE CD2 C 130.36076 0.4 3 21 4 4 PHE N N 123.53987 0.2 1 22 5 5 LYS H H 8.21758 0.04 1 23 5 5 LYS HA H 4.21605 0.04 1 24 5 5 LYS HB2 H 1.82943 0.04 2 25 5 5 LYS HB3 H 1.88733 0.04 2 26 5 5 LYS HG2 H 1.26385 0.04 2 27 5 5 LYS HG3 H 1.60857 0.04 2 28 5 5 LYS HD2 H 1.61332 0.04 2 29 5 5 LYS HD3 H 1.65882 0.04 2 30 5 5 LYS HE2 H 2.9554 0.04 1 31 5 5 LYS HE3 H 2.9554 0.04 1 32 5 5 LYS C C 176.8324 0.4 1 33 5 5 LYS CA C 58.4782 0.4 1 34 5 5 LYS CB C 31.87024 0.4 1 35 5 5 LYS CG C 26.14998 0.4 1 36 5 5 LYS CD C 28.92252 0.4 1 37 5 5 LYS CE C 42.37021 0.4 1 38 5 5 LYS N N 117.91127 0.2 1 39 6 6 LEU H H 7.12559 0.04 1 40 6 6 LEU HA H 4.31677 0.04 1 41 6 6 LEU HB2 H 1.47915 0.04 2 42 6 6 LEU HB3 H 1.59871 0.04 2 43 6 6 LEU HG H 1.3796 0.04 1 44 6 6 LEU HD1 H 0.72118 0.04 2 45 6 6 LEU HD2 H 0.83267 0.04 2 46 6 6 LEU C C 177.46226 0.4 1 47 6 6 LEU CA C 54.01216 0.4 1 48 6 6 LEU CB C 42.21849 0.4 1 49 6 6 LEU CG C 26.78915 0.4 1 50 6 6 LEU CD1 C 22.15333 0.4 2 51 6 6 LEU CD2 C 25.35983 0.4 2 52 6 6 LEU N N 115.92578 0.2 1 53 7 7 ILE H H 6.79742 0.04 1 54 7 7 ILE HA H 3.71717 0.04 1 55 7 7 ILE HB H 1.3933 0.04 1 56 7 7 ILE HG12 H 0.67718 0.04 2 57 7 7 ILE HG13 H 1.06021 0.04 2 58 7 7 ILE HG2 H -0.30249 0.04 1 59 7 7 ILE HD1 H 0.00519 0.04 1 60 7 7 ILE C C 176.45391 0.4 1 61 7 7 ILE CA C 61.92987 0.4 1 62 7 7 ILE CB C 37.59865 0.4 1 63 7 7 ILE CG1 C 27.66645 0.4 1 64 7 7 ILE CG2 C 15.03411 0.4 1 65 7 7 ILE CD1 C 12.24885 0.4 1 66 7 7 ILE N N 121.40697 0.2 1 67 8 8 THR H H 8.44394 0.04 1 68 8 8 THR HA H 4.40526 0.04 1 69 8 8 THR HB H 4.67821 0.04 1 70 8 8 THR C C 175.36678 0.4 1 71 8 8 THR CA C 61.23501 0.4 1 72 8 8 THR CB C 71.53272 0.4 1 73 8 8 THR N N 119.07045 0.2 1 74 9 9 ASP H H 9.13068 0.04 1 75 9 9 ASP HA H 4.86118 0.04 1 76 9 9 ASP HB2 H 2.86706 0.04 2 77 9 9 ASP HB3 H 2.94042 0.04 2 78 9 9 ASP C C 178.24339 0.4 1 79 9 9 ASP CA C 58.8746 0.4 1 80 9 9 ASP CB C 40.63902 0.4 1 81 9 9 ASP N N 121.27308 0.2 1 82 10 10 THR H H 8.04247 0.04 1 83 10 10 THR HA H 3.76116 0.04 1 84 10 10 THR HB H 3.97449 0.04 1 85 10 10 THR HG2 H 1.13854 0.04 1 86 10 10 THR C C 176.47646 0.4 1 87 10 10 THR CA C 66.46262 0.4 1 88 10 10 THR CB C 68.79079 0.4 1 89 10 10 THR CG2 C 21.38691 0.4 1 90 10 10 THR N N 113.08497 0.2 1 91 11 11 GLU H H 7.42766 0.04 1 92 11 11 GLU HA H 3.96552 0.04 1 93 11 11 GLU HB2 H 1.66405 0.04 2 94 11 11 GLU HB3 H 2.05502 0.04 2 95 11 11 GLU HG2 H 1.87821 0.04 2 96 11 11 GLU HG3 H 2.10635 0.04 2 97 11 11 GLU C C 180.4304 0.4 1 98 11 11 GLU CA C 59.24622 0.4 1 99 11 11 GLU CB C 29.40348 0.4 1 100 11 11 GLU CG C 37.22627 0.4 1 101 11 11 GLU N N 122.47258 0.2 1 102 12 12 TRP H H 8.96984 0.04 1 103 12 12 TRP HA H 4.64472 0.04 1 104 12 12 TRP HB2 H 3.3972 0.04 2 105 12 12 TRP HB3 H 3.78238 0.04 2 106 12 12 TRP HD1 H 7.01913 0.04 1 107 12 12 TRP HE1 H 10.24891 0.04 1 108 12 12 TRP HE3 H 7.55351 0.04 1 109 12 12 TRP HZ2 H 7.5968 0.04 1 110 12 12 TRP HZ3 H 7.186 0.04 1 111 12 12 TRP HH2 H 6.91789 0.04 1 112 12 12 TRP C C 178.85461 0.4 1 113 12 12 TRP CA C 61.10654 0.4 1 114 12 12 TRP CB C 30.76548 0.4 1 115 12 12 TRP CD1 C 128.70479 0.4 1 116 12 12 TRP CE3 C 119.61117 0.4 1 117 12 12 TRP CZ2 C 114.53893 0.4 1 118 12 12 TRP CZ3 C 121.46158 0.4 1 119 12 12 TRP CH2 C 124.22287 0.4 1 120 12 12 TRP N N 122.00305 0.2 1 121 12 12 TRP NE1 N 130.56691 0.2 1 122 13 13 ARG H H 8.20313 0.04 1 123 13 13 ARG HA H 3.84004 0.04 1 124 13 13 ARG HB2 H 1.57466 0.04 2 125 13 13 ARG HB3 H 1.63985 0.04 2 126 13 13 ARG HG2 H 0.7102 0.04 1 127 13 13 ARG HG3 H 1.32493 0.04 2 128 13 13 ARG HD2 H 2.66373 0.04 1 129 13 13 ARG HD3 H 2.66373 0.04 1 130 13 13 ARG C C 177.97942 0.4 1 131 13 13 ARG CA C 58.36786 0.4 1 132 13 13 ARG CB C 30.07361 0.4 1 133 13 13 ARG CG C 28.57956 0.4 1 134 13 13 ARG CD C 43.21979 0.4 1 135 13 13 ARG N N 116.29262 0.2 1 136 14 14 GLN H H 7.3388 0.04 1 137 14 14 GLN HA H 4.23136 0.04 1 138 14 14 GLN HB2 H 2.13102 0.04 1 139 14 14 GLN HB3 H 2.13102 0.04 1 140 14 14 GLN HG2 H 2.34364 0.04 2 141 14 14 GLN HG3 H 2.47816 0.04 2 142 14 14 GLN HE21 H 6.69886 0.04 2 143 14 14 GLN HE22 H 7.29243 0.04 2 144 14 14 GLN C C 177.52119 0.4 1 145 14 14 GLN CA C 56.74269 0.4 1 146 14 14 GLN CB C 29.08784 0.4 1 147 14 14 GLN CG C 33.79571 0.4 1 148 14 14 GLN N N 114.92904 0.2 1 149 14 14 GLN NE2 N 111.4942 0.2 1 150 15 15 ARG H H 7.84456 0.04 1 151 15 15 ARG HA H 4.28219 0.04 1 152 15 15 ARG HB2 H 2.00351 0.04 2 153 15 15 ARG HB3 H 2.0974 0.04 2 154 15 15 ARG HG2 H 1.74454 0.04 2 155 15 15 ARG HG3 H 1.79843 0.04 2 156 15 15 ARG HD2 H 2.80271 0.04 2 157 15 15 ARG HD3 H 2.83777 0.04 2 158 15 15 ARG C C 175.89536 0.4 1 159 15 15 ARG CA C 57.69086 0.4 1 160 15 15 ARG CB C 32.87354 0.4 1 161 15 15 ARG CG C 27.9833 0.4 1 162 15 15 ARG CD C 43.57602 0.4 1 163 15 15 ARG N N 117.77647 0.2 1 164 16 16 LEU H H 7.67841 0.04 1 165 16 16 LEU HA H 4.93853 0.04 1 166 16 16 LEU HB2 H 1.89793 0.04 2 167 16 16 LEU HB3 H 2.01298 0.04 2 168 16 16 LEU HD1 H 0.82055 0.04 2 169 16 16 LEU HD2 H 0.93397 0.04 2 170 16 16 LEU C C 177.16304 0.4 1 171 16 16 LEU CA C 53.1399 0.4 1 172 16 16 LEU CB C 44.64385 0.4 1 173 16 16 LEU CD1 C 27.67189 0.4 2 174 16 16 LEU CD2 C 21.61271 0.4 2 175 16 16 LEU N N 118.7083 0.2 1 176 17 17 SER H H 9.58158 0.04 1 177 17 17 SER HA H 4.55605 0.04 1 178 17 17 SER HB2 H 3.97559 0.04 2 179 17 17 SER HB3 H 4.38701 0.04 2 180 17 17 SER CA C 57.54924 0.4 1 181 17 17 SER CB C 64.91729 0.4 1 182 17 17 SER N N 118.7163 0.2 1 183 18 18 SER HA H 3.95928 0.04 1 184 18 18 SER C C 177.33871 0.4 1 185 18 18 SER CA C 62.35346 0.4 1 186 19 19 GLU H H 8.47977 0.04 1 187 19 19 GLU HA H 4.38869 0.04 1 188 19 19 GLU HB2 H 1.83265 0.04 2 189 19 19 GLU HB3 H 2.00365 0.04 2 190 19 19 GLU HG2 H 2.22838 0.04 2 191 19 19 GLU HG3 H 2.38183 0.04 2 192 19 19 GLU C C 178.28591 0.4 1 193 19 19 GLU CA C 58.69824 0.4 1 194 19 19 GLU CB C 29.80435 0.4 1 195 19 19 GLU CG C 35.55457 0.4 1 196 19 19 GLU N N 122.25298 0.2 1 197 20 20 GLU H H 7.53258 0.04 1 198 20 20 GLU HA H 3.71595 0.04 1 199 20 20 GLU HB2 H 1.86493 0.04 2 200 20 20 GLU HB3 H 2.41344 0.04 2 201 20 20 GLU C C 178.16727 0.4 1 202 20 20 GLU CA C 58.82143 0.4 1 203 20 20 GLU CB C 31.04225 0.4 1 204 20 20 GLU N N 117.36856 0.2 1 205 21 21 TYR H H 9.04476 0.04 1 206 21 21 TYR HA H 3.52182 0.04 1 207 21 21 TYR HB2 H 2.93298 0.04 2 208 21 21 TYR HB3 H 3.02364 0.04 2 209 21 21 TYR HD1 H 6.74873 0.04 3 210 21 21 TYR HD2 H 6.74873 0.04 3 211 21 21 TYR C C 177.27942 0.4 1 212 21 21 TYR CA C 63.25848 0.4 1 213 21 21 TYR CB C 38.96748 0.4 1 214 21 21 TYR CD1 C 132.26264 0.4 3 215 21 21 TYR CD2 C 132.26264 0.4 3 216 21 21 TYR N N 118.75141 0.2 1 217 22 22 ARG H H 7.95912 0.04 1 218 22 22 ARG HA H 4.01351 0.04 1 219 22 22 ARG HB2 H 1.95302 0.04 1 220 22 22 ARG HB3 H 1.95302 0.04 1 221 22 22 ARG HG2 H 1.37529 0.04 2 222 22 22 ARG HG3 H 1.67478 0.04 2 223 22 22 ARG HD2 H 3.05593 0.04 2 224 22 22 ARG HD3 H 3.37815 0.04 2 225 22 22 ARG C C 177.51438 0.4 1 226 22 22 ARG CA C 58.85923 0.4 1 227 22 22 ARG CB C 30.88307 0.4 1 228 22 22 ARG CG C 27.59367 0.4 1 229 22 22 ARG CD C 43.21563 0.4 1 230 22 22 ARG N N 119.42395 0.2 1 231 23 23 VAL H H 7.33784 0.04 1 232 23 23 VAL HA H 3.31776 0.04 1 233 23 23 VAL HB H 1.70333 0.04 1 234 23 23 VAL HG1 H 0.61044 0.04 2 235 23 23 VAL HG2 H 0.74832 0.04 2 236 23 23 VAL C C 176.29502 0.4 1 237 23 23 VAL CA C 65.79722 0.4 1 238 23 23 VAL CB C 32.32281 0.4 1 239 23 23 VAL CG1 C 22.35687 0.4 2 240 23 23 VAL CG2 C 23.98576 0.4 2 241 23 23 VAL N N 116.64842 0.2 1 242 24 24 LEU H H 8.5006 0.04 1 243 24 24 LEU HA H 4.59385 0.04 1 244 24 24 LEU HB2 H 0.95896 0.04 2 245 24 24 LEU HB3 H 1.65393 0.04 2 246 24 24 LEU HG H 1.97076 0.04 1 247 24 24 LEU HD1 H 0.78314 0.04 2 248 24 24 LEU HD2 H 1.01409 0.04 2 249 24 24 LEU C C 179.00893 0.4 1 250 24 24 LEU CA C 58.05017 0.4 1 251 24 24 LEU CB C 42.32506 0.4 1 252 24 24 LEU CG C 28.53162 0.4 1 253 24 24 LEU CD1 C 26.58347 0.4 2 254 24 24 LEU CD2 C 25.02695 0.4 2 255 24 24 LEU N N 115.56836 0.2 1 256 25 25 ARG H H 7.92792 0.04 1 257 25 25 ARG HA H 4.36258 0.04 1 258 25 25 ARG HB2 H 0.48899 0.04 2 259 25 25 ARG HB3 H 1.35778 0.04 2 260 25 25 ARG C C 178.00804 0.4 1 261 25 25 ARG CA C 52.57104 0.4 1 262 25 25 ARG CB C 26.36534 0.4 1 263 25 25 ARG N N 110.12969 0.2 1 264 26 26 GLU H H 6.6334 0.04 1 265 26 26 GLU HA H 4.35294 0.04 1 266 26 26 GLU HB2 H 2.11699 0.04 2 267 26 26 GLU HB3 H 2.33203 0.04 2 268 26 26 GLU HG2 H 1.92 0.04 2 269 26 26 GLU HG3 H 1.9481 0.04 2 270 26 26 GLU C C 175.93647 0.4 1 271 26 26 GLU CA C 55.5458 0.4 1 272 26 26 GLU CB C 29.45883 0.4 1 273 26 26 GLU CG C 37.35253 0.4 1 274 26 26 GLU N N 116.12666 0.2 1 275 27 27 ALA H H 7.0375 0.04 1 276 27 27 ALA HA H 3.44433 0.04 1 277 27 27 ALA HB H 0.81202 0.04 1 278 27 27 ALA C C 176.82584 0.4 1 279 27 27 ALA CA C 52.9716 0.4 1 280 27 27 ALA CB C 15.47889 0.4 1 281 27 27 ALA N N 118.30724 0.2 1 282 28 28 GLY H H 8.29914 0.04 1 283 28 28 GLY HA2 H 3.2007 0.04 2 284 28 28 GLY HA3 H 4.05599 0.04 2 285 28 28 GLY C C 169.64897 0.4 1 286 28 28 GLY CA C 44.82341 0.4 1 287 28 28 GLY N N 105.46355 0.2 1 288 29 29 THR H H 7.7891 0.04 1 289 29 29 THR HA H 4.56556 0.04 1 290 29 29 THR HB H 3.74945 0.04 1 291 29 29 THR C C 175.07007 0.4 1 292 29 29 THR CA C 61.51007 0.4 1 293 29 29 THR CB C 72.49284 0.4 1 294 29 29 THR N N 110.33369 0.2 1 295 30 30 GLU H H 8.67431 0.04 1 296 30 30 GLU HA H 4.25186 0.04 1 297 30 30 GLU HB2 H 2.05601 0.04 2 298 30 30 GLU HB3 H 2.23879 0.04 2 299 30 30 GLU HG2 H 2.3599 0.04 2 300 30 30 GLU HG3 H 2.73019 0.04 2 301 30 30 GLU C C 175.67285 0.4 1 302 30 30 GLU CA C 55.48179 0.4 1 303 30 30 GLU CB C 31.17459 0.4 1 304 30 30 GLU CG C 36.26406 0.4 1 305 30 30 GLU N N 130.45923 0.2 1 306 31 31 ALA H H 8.79741 0.04 1 307 31 31 ALA HA H 4.44794 0.04 1 308 31 31 ALA HB H 1.33719 0.04 1 309 31 31 ALA C C 175.85305 0.4 1 310 31 31 ALA CA C 51.29372 0.4 1 311 31 31 ALA CB C 16.76401 0.4 1 312 31 31 ALA N N 128.11921 0.2 1 313 32 32 PRO HA H 2.82272 0.04 1 314 32 32 PRO HB2 H 0.74727 0.04 2 315 32 32 PRO HB3 H 0.98127 0.04 2 316 32 32 PRO HG2 H 1.81503 0.04 2 317 32 32 PRO HG3 H 1.89483 0.04 2 318 32 32 PRO HD2 H 3.52726 0.04 2 319 32 32 PRO HD3 H 3.67186 0.04 2 320 32 32 PRO C C 176.44639 0.4 1 321 32 32 PRO CA C 62.41858 0.4 1 322 32 32 PRO CB C 30.68121 0.4 1 323 32 32 PRO CG C 26.85766 0.4 1 324 32 32 PRO CD C 50.36898 0.4 1 325 33 33 HIS H H 8.97537 0.04 1 326 33 33 HIS HA H 3.71128 0.04 1 327 33 33 HIS HB2 H 2.99706 0.04 2 328 33 33 HIS HB3 H 3.28624 0.04 2 329 33 33 HIS HD2 H 6.65637 0.04 1 330 33 33 HIS C C 176.06965 0.4 1 331 33 33 HIS CA C 58.87891 0.4 1 332 33 33 HIS CB C 28.02709 0.4 1 333 33 33 HIS CD2 C 118.95739 0.4 1 334 33 33 HIS N N 112.33969 0.2 1 335 34 34 THR H H 7.41942 0.04 1 336 34 34 THR HA H 4.40051 0.04 1 337 34 34 THR HB H 4.18014 0.04 1 338 34 34 THR HG2 H 1.05276 0.04 1 339 34 34 THR C C 175.82465 0.4 1 340 34 34 THR CA C 62.15056 0.4 1 341 34 34 THR CB C 70.84991 0.4 1 342 34 34 THR CG2 C 21.46584 0.4 1 343 34 34 THR N N 106.83687 0.2 1 344 35 35 GLY H H 8.45649 0.04 1 345 35 35 GLY HA2 H 3.76682 0.04 2 346 35 35 GLY HA3 H 4.07257 0.04 2 347 35 35 GLY C C 176.1435 0.4 1 348 35 35 GLY CA C 45.32275 0.4 1 349 35 35 GLY N N 111.12251 0.2 1 350 36 36 GLU H H 8.85347 0.04 1 351 36 36 GLU HA H 3.92476 0.04 1 352 36 36 GLU HB2 H 1.27008 0.04 2 353 36 36 GLU HB3 H 1.75436 0.04 2 354 36 36 GLU HG2 H 1.47362 0.04 2 355 36 36 GLU HG3 H 1.54703 0.04 2 356 36 36 GLU C C 177.90399 0.4 1 357 36 36 GLU CA C 59.04598 0.4 1 358 36 36 GLU CB C 30.17836 0.4 1 359 36 36 GLU CG C 34.85848 0.4 1 360 36 36 GLU N N 123.77641 0.2 1 361 37 37 TYR H H 7.95767 0.04 1 362 37 37 TYR HA H 6.14902 0.04 1 363 37 37 TYR HB2 H 2.49395 0.04 2 364 37 37 TYR HB3 H 3.58533 0.04 2 365 37 37 TYR HD1 H 7.36228 0.04 3 366 37 37 TYR HD2 H 7.36228 0.04 3 367 37 37 TYR C C 177.88896 0.4 1 368 37 37 TYR CA C 55.89235 0.4 1 369 37 37 TYR CB C 38.68326 0.4 1 370 37 37 TYR CD1 C 132.41965 0.4 3 371 37 37 TYR CD2 C 132.41965 0.4 3 372 37 37 TYR N N 112.32756 0.2 1 373 38 38 THR H H 7.42458 0.04 1 374 38 38 THR HA H 2.92668 0.04 1 375 38 38 THR HB H 3.74254 0.04 1 376 38 38 THR HG2 H 0.65211 0.04 1 377 38 38 THR CA C 68.37349 0.4 1 378 38 38 THR CB C 67.7301 0.4 1 379 38 38 THR CG2 C 22.36283 0.4 1 380 38 38 THR N N 118.86989 0.2 1 381 41 41 THR HA H 4.62215 0.04 1 382 41 41 THR HB H 4.47544 0.04 1 383 41 41 THR HG2 H 1.12698 0.04 1 384 41 41 THR C C 174.22631 0.4 1 385 41 41 THR CA C 60.94222 0.4 1 386 41 41 THR CB C 69.72685 0.4 1 387 41 41 THR CG2 C 21.2686 0.4 1 388 42 42 THR H H 7.15874 0.04 1 389 42 42 THR HA H 3.81812 0.04 1 390 42 42 THR HB H 3.5508 0.04 1 391 42 42 THR HG2 H 1.23218 0.04 1 392 42 42 THR C C 172.79649 0.4 1 393 42 42 THR CA C 63.46922 0.4 1 394 42 42 THR CB C 70.31949 0.4 1 395 42 42 THR CG2 C 21.38999 0.4 1 396 42 42 THR N N 120.38449 0.2 1 397 43 43 GLU H H 8.74951 0.04 1 398 43 43 GLU HA H 4.25656 0.04 1 399 43 43 GLU C C 177.05535 0.4 1 400 43 43 GLU CA C 56.16165 0.4 1 401 43 43 GLU N N 126.73429 0.2 1 402 44 44 GLY H H 8.55472 0.04 1 403 44 44 GLY HA2 H 3.84873 0.04 2 404 44 44 GLY HA3 H 4.32719 0.04 2 405 44 44 GLY C C 170.43546 0.4 1 406 44 44 GLY CA C 45.74127 0.4 1 407 44 44 GLY N N 109.6707 0.2 1 408 45 45 ILE H H 7.81147 0.04 1 409 45 45 ILE HA H 4.49755 0.04 1 410 45 45 ILE HB H 1.63584 0.04 1 411 45 45 ILE HG12 H 1.04549 0.04 2 412 45 45 ILE HG13 H 1.46684 0.04 2 413 45 45 ILE HG2 H 0.7374 0.04 1 414 45 45 ILE HD1 H 0.74211 0.04 1 415 45 45 ILE C C 173.6664 0.4 1 416 45 45 ILE CA C 58.96406 0.4 1 417 45 45 ILE CB C 41.31428 0.4 1 418 45 45 ILE CG1 C 28.08789 0.4 1 419 45 45 ILE CG2 C 17.22453 0.4 1 420 45 45 ILE CD1 C 12.37047 0.4 1 421 45 45 ILE N N 120.44877 0.2 1 422 46 46 TYR H H 9.42795 0.04 1 423 46 46 TYR HA H 4.84216 0.04 1 424 46 46 TYR HB2 H 2.57417 0.04 2 425 46 46 TYR HB3 H 2.65492 0.04 2 426 46 46 TYR HD1 H 6.41986 0.04 3 427 46 46 TYR HD2 H 6.41986 0.04 3 428 46 46 TYR C C 175.0504 0.4 1 429 46 46 TYR CA C 57.09048 0.4 1 430 46 46 TYR CB C 39.65789 0.4 1 431 46 46 TYR CD1 C 132.9379 0.4 3 432 46 46 TYR CD2 C 132.9379 0.4 3 433 46 46 TYR N N 124.49934 0.2 1 434 47 47 SER H H 9.30705 0.04 1 435 47 47 SER HA H 5.04352 0.04 1 436 47 47 SER HB2 H 3.3904 0.04 2 437 47 47 SER HB3 H 3.29279 0.04 2 438 47 47 SER C C 172.34587 0.4 1 439 47 47 SER CA C 55.95865 0.4 1 440 47 47 SER CB C 66.6003 0.4 1 441 47 47 SER N N 122.17921 0.2 1 442 48 48 CYS H H 8.92919 0.04 1 443 48 48 CYS HA H 4.1778 0.04 1 444 48 48 CYS HB2 H 2.85176 0.04 2 445 48 48 CYS HB3 H 3.0552 0.04 2 446 48 48 CYS C C 178.80012 0.4 1 447 48 48 CYS CA C 60.03701 0.4 1 448 48 48 CYS CB C 31.7116 0.4 1 449 48 48 CYS N N 123.37284 0.2 1 450 49 49 ARG H H 9.25929 0.04 1 451 49 49 ARG HA H 3.86961 0.04 1 452 49 49 ARG HB2 H 1.53126 0.04 1 453 49 49 ARG HB3 H 1.53126 0.04 1 454 49 49 ARG C C 175.99874 0.4 1 455 49 49 ARG CA C 57.16891 0.4 1 456 49 49 ARG CB C 30.05596 0.4 1 457 49 49 ARG N N 133.41699 0.2 1 458 50 50 ALA H H 8.61793 0.04 1 459 50 50 ALA HA H 4.18763 0.04 1 460 50 50 ALA HB H 1.37963 0.04 1 461 50 50 ALA C C 178.55774 0.4 1 462 50 50 ALA CA C 54.9886 0.4 1 463 50 50 ALA CB C 20.69016 0.4 1 464 50 50 ALA N N 121.18407 0.2 1 465 51 51 CYS H H 8.3588 0.04 1 466 51 51 CYS HA H 4.57199 0.04 1 467 51 51 CYS HB2 H 1.83022 0.04 2 468 51 51 CYS HB3 H 1.75326 0.04 2 469 51 51 CYS C C 176.79471 0.4 1 470 51 51 CYS CA C 58.16543 0.4 1 471 51 51 CYS CB C 32.47501 0.4 1 472 51 51 CYS N N 114.939 0.2 1 473 52 52 GLY H H 8.35755 0.04 1 474 52 52 GLY HA2 H 3.67336 0.04 2 475 52 52 GLY HA3 H 4.09028 0.04 2 476 52 52 GLY C C 174.12181 0.4 1 477 52 52 GLY CA C 45.90963 0.4 1 478 52 52 GLY N N 113.65075 0.2 1 479 53 53 THR H H 8.12054 0.04 1 480 53 53 THR HA H 3.94931 0.04 1 481 53 53 THR HB H 3.76349 0.04 1 482 53 53 THR HG2 H 1.09984 0.04 1 483 53 53 THR C C 173.66014 0.4 1 484 53 53 THR CA C 64.45337 0.4 1 485 53 53 THR CB C 69.11404 0.4 1 486 53 53 THR CG2 C 21.38116 0.4 1 487 53 53 THR N N 120.34202 0.2 1 488 54 54 GLU H H 8.80519 0.04 1 489 54 54 GLU HA H 3.7297 0.04 1 490 54 54 GLU HB2 H 1.54018 0.04 2 491 54 54 GLU HB3 H 1.72785 0.04 2 492 54 54 GLU HG2 H 2.05112 0.04 2 493 54 54 GLU HG3 H 2.27103 0.04 2 494 54 54 GLU C C 175.35409 0.4 1 495 54 54 GLU CA C 58.42597 0.4 1 496 54 54 GLU CB C 29.83342 0.4 1 497 54 54 GLU CG C 36.05616 0.4 1 498 54 54 GLU N N 127.27447 0.2 1 499 55 55 LEU H H 8.23333 0.04 1 500 55 55 LEU HA H 4.14837 0.04 1 501 55 55 LEU HB2 H 0.46058 0.04 1 502 55 55 LEU HB3 H 1.38442 0.04 1 503 55 55 LEU HD1 H 0.61606 0.04 2 504 55 55 LEU HD2 H 0.62715 0.04 2 505 55 55 LEU C C 174.98564 0.4 1 506 55 55 LEU CA C 56.56234 0.4 1 507 55 55 LEU CB C 49.14404 0.4 1 508 55 55 LEU CD1 C 27.74779 0.4 2 509 55 55 LEU CD2 C 23.77137 0.4 2 510 55 55 LEU N N 120.13279 0.2 1 511 56 56 PHE H H 7.8646 0.04 1 512 56 56 PHE HA H 4.68767 0.04 1 513 56 56 PHE HB2 H 1.46105 0.04 2 514 56 56 PHE HB3 H 2.04132 0.04 2 515 56 56 PHE C C 174.2039 0.4 1 516 56 56 PHE CA C 55.75635 0.4 1 517 56 56 PHE CB C 45.32526 0.4 1 518 56 56 PHE N N 112.56981 0.2 1 519 57 57 ARG H H 9.58098 0.04 1 520 57 57 ARG HA H 5.03853 0.04 1 521 57 57 ARG HB2 H 2.13419 0.04 1 522 57 57 ARG HB3 H 2.13419 0.04 1 523 57 57 ARG HG2 H 1.60939 0.04 1 524 57 57 ARG HG3 H 1.60939 0.04 1 525 57 57 ARG HD2 H 2.98175 0.04 1 526 57 57 ARG HD3 H 2.98175 0.04 1 527 57 57 ARG C C 177.72728 0.4 1 528 57 57 ARG CA C 55.10644 0.4 1 529 57 57 ARG CB C 33.23469 0.4 1 530 57 57 ARG CG C 28.12806 0.4 1 531 57 57 ARG CD C 41.82447 0.4 1 532 57 57 ARG N N 120.15929 0.2 1 533 58 58 SER H H 8.9137 0.04 1 534 58 58 SER C C 176.95498 0.4 1 535 58 58 SER N N 117.12743 0.2 1 536 59 59 THR H H 7.16615 0.04 1 537 59 59 THR HA H 4.21877 0.04 1 538 59 59 THR HB H 4.34031 0.04 1 539 59 59 THR HG2 H 1.30564 0.04 1 540 59 59 THR C C 175.69137 0.4 1 541 59 59 THR CA C 64.13425 0.4 1 542 59 59 THR CB C 68.41206 0.4 1 543 59 59 THR CG2 C 23.13521 0.4 1 544 59 59 THR N N 112.12101 0.2 1 545 60 60 GLU H H 7.27501 0.04 1 546 60 60 GLU HA H 4.26788 0.04 1 547 60 60 GLU HB2 H 1.49035 0.04 2 548 60 60 GLU HB3 H 2.08704 0.04 2 549 60 60 GLU HG2 H 1.6725 0.04 2 550 60 60 GLU HG3 H 2.05007 0.04 2 551 60 60 GLU C C 173.69887 0.4 1 552 60 60 GLU CA C 56.42811 0.4 1 553 60 60 GLU CB C 29.47451 0.4 1 554 60 60 GLU CG C 39.1033 0.4 1 555 60 60 GLU N N 118.84477 0.2 1 556 61 61 LYS H H 7.42521 0.04 1 557 61 61 LYS HA H 4.45143 0.04 1 558 61 61 LYS HB2 H 1.29478 0.04 2 559 61 61 LYS HB3 H 2.03036 0.04 2 560 61 61 LYS C C 175.69688 0.4 1 561 61 61 LYS CA C 55.54139 0.4 1 562 61 61 LYS CB C 35.52502 0.4 1 563 61 61 LYS N N 124.02507 0.2 1 564 62 62 PHE H H 8.45997 0.04 1 565 62 62 PHE HD1 H 6.96042 0.04 3 566 62 62 PHE HD2 H 6.96042 0.04 3 567 62 62 PHE HE1 H 6.48691 0.04 3 568 62 62 PHE HE2 H 6.48691 0.04 3 569 62 62 PHE CD1 C 132.58497 0.4 3 570 62 62 PHE CD2 C 132.58497 0.4 3 571 62 62 PHE CE1 C 130.12536 0.4 3 572 62 62 PHE CE2 C 130.12536 0.4 3 573 62 62 PHE N N 123.57683 0.2 1 574 67 67 GLY HA2 H 2.30913 0.04 2 575 67 67 GLY HA3 H 2.68658 0.04 2 576 67 67 GLY C C 172.63765 0.4 1 577 67 67 GLY CA C 43.73757 0.4 1 578 68 68 TRP H H 7.3722 0.04 1 579 68 68 TRP HA H 4.72221 0.04 1 580 68 68 TRP HB2 H 2.72516 0.04 2 581 68 68 TRP HB3 H 3.2239 0.04 2 582 68 68 TRP HD1 H 7.66767 0.04 1 583 68 68 TRP HE1 H 10.15163 0.04 1 584 68 68 TRP CA C 58.04769 0.4 1 585 68 68 TRP CB C 31.31904 0.4 1 586 68 68 TRP CD1 C 127.01411 0.4 1 587 68 68 TRP N N 120.25356 0.2 1 588 68 68 TRP NE1 N 130.98084 0.2 1 589 69 69 PRO HA H 3.93578 0.04 1 590 69 69 PRO HB2 H 1.42358 0.04 2 591 69 69 PRO HB3 H 1.99107 0.04 2 592 69 69 PRO C C 173.2326 0.4 1 593 69 69 PRO CA C 63.77537 0.4 1 594 69 69 PRO CB C 31.96184 0.4 1 595 70 70 SER H H 7.97158 0.04 1 596 70 70 SER HA H 5.45655 0.04 1 597 70 70 SER HB2 H 2.73406 0.04 2 598 70 70 SER HB3 H 2.9164 0.04 2 599 70 70 SER CA C 55.20528 0.4 1 600 70 70 SER CB C 65.85607 0.4 1 601 70 70 SER N N 115.58543 0.2 1 602 71 71 PHE H H 8.41563 0.04 1 603 71 71 PHE HA H 5.73399 0.04 1 604 71 71 PHE HB2 H 2.10172 0.04 2 605 71 71 PHE HB3 H 2.75251 0.04 2 606 71 71 PHE C C 177.121 0.4 1 607 71 71 PHE CA C 54.67944 0.4 1 608 71 71 PHE CB C 44.04936 0.4 1 609 71 71 PHE N N 118.45489 0.2 1 610 72 72 PHE H H 9.54482 0.04 1 611 72 72 PHE HA H 5.99386 0.04 1 612 72 72 PHE HB2 H 2.7928 0.04 2 613 72 72 PHE HB3 H 4.0408 0.04 2 614 72 72 PHE C C 175.80268 0.4 1 615 72 72 PHE CA C 56.84948 0.4 1 616 72 72 PHE CB C 37.77383 0.4 1 617 72 72 PHE N N 118.49076 0.2 1 618 73 73 SER H H 7.01959 0.04 1 619 73 73 SER HA H 4.82543 0.04 1 620 73 73 SER HB2 H 3.68341 0.04 2 621 73 73 SER HB3 H 4.03559 0.04 2 622 73 73 SER CA C 57.37949 0.4 1 623 73 73 SER CB C 66.00209 0.4 1 624 73 73 SER N N 114.25259 0.2 1 625 74 74 PRO HA H 4.34736 0.04 1 626 74 74 PRO HB2 H 1.12244 0.04 2 627 74 74 PRO HB3 H 1.51654 0.04 2 628 74 74 PRO HG2 H 1.25175 0.04 2 629 74 74 PRO HG3 H 1.47894 0.04 2 630 74 74 PRO HD2 H 2.92329 0.04 2 631 74 74 PRO HD3 H 3.46497 0.04 2 632 74 74 PRO C C 176.49014 0.4 1 633 74 74 PRO CA C 61.79296 0.4 1 634 74 74 PRO CB C 31.79274 0.4 1 635 74 74 PRO CG C 26.10724 0.4 1 636 74 74 PRO CD C 50.12551 0.4 1 637 75 75 LEU H H 8.14086 0.04 1 638 75 75 LEU HA H 3.69379 0.04 1 639 75 75 LEU HB2 H 1.08314 0.04 1 640 75 75 LEU HG H 1.2457 0.04 1 641 75 75 LEU HD1 H 0.56658 0.04 2 642 75 75 LEU HD2 H 0.59809 0.04 2 643 75 75 LEU C C 175.98352 0.4 1 644 75 75 LEU CA C 58.39608 0.4 1 645 75 75 LEU CB C 43.36097 0.4 1 646 75 75 LEU CG C 27.29178 0.4 1 647 75 75 LEU CD1 C 25.95196 0.4 2 648 75 75 LEU CD2 C 25.48419 0.4 2 649 75 75 LEU N N 121.48306 0.2 1 650 76 76 ALA H H 6.95375 0.04 1 651 76 76 ALA HA H 4.27254 0.04 1 652 76 76 ALA HB H 1.30606 0.04 1 653 76 76 ALA C C 178.00277 0.4 1 654 76 76 ALA CA C 51.22174 0.4 1 655 76 76 ALA CB C 21.75548 0.4 1 656 76 76 ALA N N 114.41612 0.2 1 657 77 77 GLY HA2 H 3.69856 0.04 2 658 77 77 GLY HA3 H 3.8097 0.04 2 659 77 77 GLY C C 173.75313 0.4 1 660 77 77 GLY CA C 46.68555 0.4 1 661 78 78 ASP H H 8.09964 0.04 1 662 78 78 ASP HA H 4.51196 0.04 1 663 78 78 ASP HB2 H 2.45709 0.04 2 664 78 78 ASP HB3 H 2.74658 0.04 2 665 78 78 ASP C C 176.59392 0.4 1 666 78 78 ASP CA C 53.35237 0.4 1 667 78 78 ASP CB C 39.46491 0.4 1 668 78 78 ASP N N 115.18496 0.2 1 669 79 79 LYS H H 7.42185 0.04 1 670 79 79 LYS HA H 4.04188 0.04 1 671 79 79 LYS HB2 H 1.64414 0.04 2 672 79 79 LYS HB3 H 1.84683 0.04 2 673 79 79 LYS HG2 H 1.28668 0.04 1 674 79 79 LYS HG3 H 1.28668 0.04 1 675 79 79 LYS HD2 H 1.48729 0.04 2 676 79 79 LYS HD3 H 1.55663 0.04 2 677 79 79 LYS HE2 H 2.72099 0.04 2 678 79 79 LYS HE3 H 2.81847 0.04 2 679 79 79 LYS C C 177.01144 0.4 1 680 79 79 LYS CA C 56.02645 0.4 1 681 79 79 LYS CB C 33.3368 0.4 1 682 79 79 LYS CG C 25.20727 0.4 1 683 79 79 LYS CD C 27.58912 0.4 1 684 79 79 LYS CE C 42.49293 0.4 1 685 79 79 LYS N N 115.66277 0.2 1 686 80 80 VAL H H 7.57874 0.04 1 687 80 80 VAL HA H 5.04952 0.04 1 688 80 80 VAL HB H 1.97845 0.04 1 689 80 80 VAL HG1 H 0.36949 0.04 2 690 80 80 VAL HG2 H 0.60324 0.04 2 691 80 80 VAL C C 174.10882 0.4 1 692 80 80 VAL CA C 57.85747 0.4 1 693 80 80 VAL CB C 34.88931 0.4 1 694 80 80 VAL CG1 C 21.79589 0.4 2 695 80 80 VAL CG2 C 18.44929 0.4 2 696 80 80 VAL N N 108.96603 0.2 1 697 81 81 ILE H H 8.64444 0.04 1 698 81 81 ILE HA H 4.19105 0.04 1 699 81 81 ILE HB H 1.3519 0.04 1 700 81 81 ILE HG12 H 0.93367 0.04 2 701 81 81 ILE HG13 H 1.22172 0.04 2 702 81 81 ILE HG2 H 0.72327 0.04 1 703 81 81 ILE HD1 H 0.78522 0.04 1 704 81 81 ILE C C 174.30657 0.4 1 705 81 81 ILE CA C 59.75156 0.4 1 706 81 81 ILE CB C 40.5982 0.4 1 707 81 81 ILE CG1 C 27.52904 0.4 1 708 81 81 ILE CG2 C 16.88411 0.4 1 709 81 81 ILE CD1 C 13.56376 0.4 1 710 81 81 ILE N N 122.39695 0.2 1 711 82 82 GLU H H 8.28609 0.04 1 712 82 82 GLU HA H 5.25316 0.04 1 713 82 82 GLU HB2 H 1.59591 0.04 2 714 82 82 GLU HB3 H 1.70862 0.04 2 715 82 82 GLU HG2 H 1.90173 0.04 2 716 82 82 GLU HG3 H 2.18126 0.04 2 717 82 82 GLU C C 176.44002 0.4 1 718 82 82 GLU CA C 54.04144 0.4 1 719 82 82 GLU CB C 30.63284 0.4 1 720 82 82 GLU CG C 36.4291 0.4 1 721 82 82 GLU N N 125.34837 0.2 1 722 83 83 ARG H H 8.88685 0.04 1 723 83 83 ARG HA H 4.78013 0.04 1 724 83 83 ARG HB2 H 1.67943 0.04 2 725 83 83 ARG HB3 H 1.71304 0.04 2 726 83 83 ARG HG2 H 1.44147 0.04 1 727 83 83 ARG HG3 H 1.44147 0.04 1 728 83 83 ARG HD2 H 2.91193 0.04 2 729 83 83 ARG HD3 H 3.02289 0.04 2 730 83 83 ARG C C 174.42421 0.4 1 731 83 83 ARG CA C 54.29761 0.4 1 732 83 83 ARG CB C 34.05159 0.4 1 733 83 83 ARG CG C 25.90671 0.4 1 734 83 83 ARG CD C 44.05228 0.4 1 735 83 83 ARG N N 121.72082 0.2 1 736 84 84 THR H H 8.79299 0.04 1 737 84 84 THR HA H 4.30792 0.04 1 738 84 84 THR HB H 3.95854 0.04 1 739 84 84 THR HG2 H 1.15906 0.04 1 740 84 84 THR C C 173.22502 0.4 1 741 84 84 THR CA C 64.89181 0.4 1 742 84 84 THR CB C 68.87605 0.4 1 743 84 84 THR CG2 C 22.30744 0.4 1 744 84 84 THR N N 120.83535 0.2 1 745 85 85 ASP H H 9.18356 0.04 1 746 85 85 ASP HA H 5.02419 0.04 1 747 85 85 ASP HB2 H 2.70363 0.04 1 748 85 85 ASP HB3 H 2.70363 0.04 1 749 85 85 ASP C C 177.13196 0.4 1 750 85 85 ASP CA C 52.58547 0.4 1 751 85 85 ASP CB C 43.67236 0.4 1 752 85 85 ASP N N 127.7947 0.2 1 753 86 86 THR H H 8.90094 0.04 1 754 86 86 THR HA H 5.30478 0.04 1 755 86 86 THR HB H 4.62193 0.04 1 756 86 86 THR HG2 H 1.12381 0.04 1 757 86 86 THR C C 175.06494 0.4 1 758 86 86 THR CA C 60.82887 0.4 1 759 86 86 THR CB C 67.96621 0.4 1 760 86 86 THR CG2 C 21.45801 0.4 1 761 86 86 THR N N 119.13443 0.2 1 762 87 87 SER H H 8.35222 0.04 1 763 87 87 SER N N 118.59751 0.2 1 764 88 88 HIS HA H 4.14241 0.04 1 765 88 88 HIS HB2 H 3.00027 0.04 2 766 88 88 HIS HB3 H 3.26415 0.04 2 767 88 88 HIS C C 175.03289 0.4 1 768 88 88 HIS CA C 56.98849 0.4 1 769 88 88 HIS CB C 27.31818 0.4 1 770 89 89 GLY H H 8.54017 0.04 1 771 89 89 GLY HA2 H 3.68665 0.04 2 772 89 89 GLY HA3 H 3.90865 0.04 2 773 89 89 GLY C C 173.95154 0.4 1 774 89 89 GLY CA C 46.22394 0.4 1 775 89 89 GLY N N 105.42335 0.2 1 776 90 90 MET H H 7.33336 0.04 1 777 90 90 MET HA H 4.60869 0.04 1 778 90 90 MET HB2 H 1.90792 0.04 1 779 90 90 MET HB3 H 1.90792 0.04 1 780 90 90 MET HG2 H 2.38631 0.04 1 781 90 90 MET HG3 H 2.38631 0.04 1 782 90 90 MET C C 173.78002 0.4 1 783 90 90 MET CA C 54.12431 0.4 1 784 90 90 MET CB C 36.73283 0.4 1 785 90 90 MET CG C 31.4858 0.4 1 786 90 90 MET N N 118.48619 0.2 1 787 91 91 VAL H H 8.11284 0.04 1 788 91 91 VAL HA H 4.37652 0.04 1 789 91 91 VAL HB H 1.86164 0.04 1 790 91 91 VAL HG1 H 0.76435 0.04 2 791 91 91 VAL HG2 H 0.81641 0.04 2 792 91 91 VAL C C 175.65966 0.4 1 793 91 91 VAL CA C 63.11833 0.4 1 794 91 91 VAL CB C 32.4955 0.4 1 795 91 91 VAL CG1 C 21.23252 0.4 2 796 91 91 VAL CG2 C 21.12206 0.4 2 797 91 91 VAL N N 119.57301 0.2 1 798 92 92 ARG H H 8.68279 0.04 1 799 92 92 ARG HA H 4.68242 0.04 1 800 92 92 ARG HB2 H 1.49741 0.04 2 801 92 92 ARG HB3 H 1.70162 0.04 2 802 92 92 ARG C C 174.77359 0.4 1 803 92 92 ARG CA C 53.97452 0.4 1 804 92 92 ARG CB C 37.13073 0.4 1 805 92 92 ARG N N 125.76015 0.2 1 806 93 93 THR H H 9.37339 0.04 1 807 93 93 THR HA H 4.61366 0.04 1 808 93 93 THR HB H 4.01122 0.04 1 809 93 93 THR HG2 H 0.93115 0.04 1 810 93 93 THR C C 173.96059 0.4 1 811 93 93 THR CA C 62.04421 0.4 1 812 93 93 THR CB C 68.65128 0.4 1 813 93 93 THR CG2 C 22.71602 0.4 1 814 93 93 THR N N 120.04894 0.2 1 815 94 94 GLU H H 9.31101 0.04 1 816 94 94 GLU C C 174.0574 0.4 1 817 94 94 GLU N N 129.61746 0.2 1 818 95 95 VAL H H 8.03599 0.04 1 819 95 95 VAL HA H 4.76621 0.04 1 820 95 95 VAL HB H 1.3061 0.04 1 821 95 95 VAL HG1 H 0.64722 0.04 2 822 95 95 VAL HG2 H 0.78325 0.04 2 823 95 95 VAL C C 174.67338 0.4 1 824 95 95 VAL CA C 60.17807 0.4 1 825 95 95 VAL CB C 33.62337 0.4 1 826 95 95 VAL CG1 C 21.34005 0.4 2 827 95 95 VAL CG2 C 22.29926 0.4 2 828 95 95 VAL N N 122.70664 0.2 1 829 96 96 ILE H H 8.75214 0.04 1 830 96 96 ILE HA H 4.85944 0.04 1 831 96 96 ILE HB H 1.40524 0.04 1 832 96 96 ILE HG12 H 0.77729 0.04 2 833 96 96 ILE HG13 H 0.92935 0.04 2 834 96 96 ILE HG2 H 0.52321 0.04 1 835 96 96 ILE HD1 H 0.4883 0.04 1 836 96 96 ILE C C 174.62873 0.4 1 837 96 96 ILE CA C 58.30371 0.4 1 838 96 96 ILE CB C 41.15187 0.4 1 839 96 96 ILE CG1 C 26.92189 0.4 1 840 96 96 ILE CG2 C 17.04016 0.4 1 841 96 96 ILE CD1 C 12.84314 0.4 1 842 96 96 ILE N N 121.98412 0.2 1 843 97 97 CYS H H 8.452 0.04 1 844 97 97 CYS HA H 4.02112 0.04 1 845 97 97 CYS HB2 H 2.82327 0.04 2 846 97 97 CYS HB3 H 3.09575 0.04 2 847 97 97 CYS C C 177.27162 0.4 1 848 97 97 CYS CA C 60.05647 0.4 1 849 97 97 CYS CB C 31.60654 0.4 1 850 97 97 CYS N N 125.38381 0.2 1 851 98 98 ALA H H 8.11176 0.04 1 852 98 98 ALA HA H 3.87012 0.04 1 853 98 98 ALA HB H 1.08911 0.04 1 854 98 98 ALA C C 177.10781 0.4 1 855 98 98 ALA CA C 54.67501 0.4 1 856 98 98 ALA CB C 18.83592 0.4 1 857 98 98 ALA N N 130.60208 0.2 1 858 99 99 ASN H H 8.8694 0.04 1 859 99 99 ASN HA H 4.68957 0.04 1 860 99 99 ASN HB2 H 2.55011 0.04 2 861 99 99 ASN HB3 H 3.22245 0.04 2 862 99 99 ASN HD21 H 6.94048 0.04 2 863 99 99 ASN HD22 H 8.00187 0.04 2 864 99 99 ASN C C 175.60703 0.4 1 865 99 99 ASN CA C 55.6013 0.4 1 866 99 99 ASN CB C 39.89961 0.4 1 867 99 99 ASN N N 118.05864 0.2 1 868 99 99 ASN ND2 N 116.76432 0.2 1 869 100 100 CYS H H 8.18175 0.04 1 870 100 100 CYS HA H 4.75475 0.04 1 871 100 100 CYS HB2 H 2.33715 0.04 2 872 100 100 CYS HB3 H 3.46794 0.04 2 873 100 100 CYS C C 175.21912 0.4 1 874 100 100 CYS CA C 58.05023 0.4 1 875 100 100 CYS CB C 32.79839 0.4 1 876 100 100 CYS N N 115.34068 0.2 1 877 101 101 GLU H H 8.05025 0.04 1 878 101 101 GLU HA H 3.99354 0.04 1 879 101 101 GLU HB2 H 2.17658 0.04 2 880 101 101 GLU HB3 H 2.22687 0.04 2 881 101 101 GLU HG2 H 1.8914 0.04 2 882 101 101 GLU HG3 H 1.93305 0.04 2 883 101 101 GLU C C 174.96474 0.4 1 884 101 101 GLU CA C 58.13239 0.4 1 885 101 101 GLU CB C 26.28967 0.4 1 886 101 101 GLU CG C 37.3521 0.4 1 887 101 101 GLU N N 118.42193 0.2 1 888 102 102 SER H H 8.33033 0.04 1 889 102 102 SER HA H 4.1791 0.04 1 890 102 102 SER HB2 H 3.19027 0.04 2 891 102 102 SER HB3 H 3.63625 0.04 2 892 102 102 SER C C 173.34075 0.4 1 893 102 102 SER CA C 60.15336 0.4 1 894 102 102 SER CB C 63.02209 0.4 1 895 102 102 SER N N 116.1839 0.2 1 896 103 103 HIS H H 9.42337 0.04 1 897 103 103 HIS HA H 3.98477 0.04 1 898 103 103 HIS HB2 H 2.92512 0.04 2 899 103 103 HIS HB3 H 3.68005 0.04 2 900 103 103 HIS HD2 H 6.90835 0.04 1 901 103 103 HIS C C 172.97353 0.4 1 902 103 103 HIS CA C 58.10426 0.4 1 903 103 103 HIS CB C 28.05618 0.4 1 904 103 103 HIS CD2 C 121.58662 0.4 1 905 103 103 HIS N N 123.04744 0.2 1 906 104 104 LEU H H 7.83322 0.04 1 907 104 104 LEU HA H 4.69536 0.04 1 908 104 104 LEU HB2 H 1.1524 0.04 1 909 104 104 LEU HB3 H 1.25042 0.04 1 910 104 104 LEU HG H 1.59293 0.04 1 911 104 104 LEU HD1 H 0.5515 0.04 2 912 104 104 LEU HD2 H 0.71112 0.04 2 913 104 104 LEU C C 176.80946 0.4 1 914 104 104 LEU CA C 54.45874 0.4 1 915 104 104 LEU CB C 44.1225 0.4 1 916 104 104 LEU CG C 26.62808 0.4 1 917 104 104 LEU CD1 C 27.92702 0.4 2 918 104 104 LEU CD2 C 22.45077 0.4 2 919 104 104 LEU N N 120.77696 0.2 1 920 105 105 GLY H H 6.4533 0.04 1 921 105 105 GLY HA2 H 3.07686 0.04 2 922 105 105 GLY HA3 H 4.79799 0.04 2 923 105 105 GLY C C 171.32547 0.4 1 924 105 105 GLY CA C 45.66309 0.4 1 925 105 105 GLY N N 102.73366 0.2 1 926 106 106 HIS H H 8.36161 0.04 1 927 106 106 HIS HA H 5.18674 0.04 1 928 106 106 HIS HB2 H 2.25686 0.04 2 929 106 106 HIS HB3 H 2.54578 0.04 2 930 106 106 HIS HD2 H 6.28803 0.04 1 931 106 106 HIS C C 172.46698 0.4 1 932 106 106 HIS CA C 56.79063 0.4 1 933 106 106 HIS CB C 36.48608 0.4 1 934 106 106 HIS CD2 C 116.71019 0.4 1 935 106 106 HIS N N 121.54448 0.2 1 936 107 107 VAL H H 8.26154 0.04 1 937 107 107 VAL HA H 5.1414 0.04 1 938 107 107 VAL HB H 0.98567 0.04 1 939 107 107 VAL HG1 H -0.16496 0.04 2 940 107 107 VAL HG2 H 0.41277 0.04 2 941 107 107 VAL C C 172.97325 0.4 1 942 107 107 VAL CA C 57.72666 0.4 1 943 107 107 VAL CB C 34.5855 0.4 1 944 107 107 VAL CG1 C 20.40745 0.4 2 945 107 107 VAL CG2 C 18.31096 0.4 2 946 107 107 VAL N N 117.60727 0.2 1 947 108 108 PHE H H 8.51107 0.04 1 948 108 108 PHE HB2 H 2.95005 0.04 1 949 108 108 PHE HB3 H 2.95005 0.04 1 950 108 108 PHE HD1 H 7.16291 0.04 3 951 108 108 PHE HD2 H 7.16291 0.04 3 952 108 108 PHE HE1 H 7.06242 0.04 3 953 108 108 PHE HE2 H 7.06242 0.04 3 954 108 108 PHE C C 174.8657 0.4 1 955 108 108 PHE CB C 42.31581 0.4 1 956 108 108 PHE CD1 C 132.44127 0.4 3 957 108 108 PHE CD2 C 132.44127 0.4 3 958 108 108 PHE CE1 C 130.72183 0.4 3 959 108 108 PHE CE2 C 130.72183 0.4 3 960 108 108 PHE N N 127.29308 0.2 1 961 109 109 ALA H H 9.31106 0.04 1 962 109 109 ALA HA H 5.31372 0.04 1 963 109 109 ALA HB H 1.36172 0.04 1 964 109 109 ALA C C 179.00171 0.4 1 965 109 109 ALA CA C 51.01462 0.4 1 966 109 109 ALA CB C 22.22985 0.4 1 967 109 109 ALA N N 129.66986 0.2 1 968 110 110 GLY H H 8.46755 0.04 1 969 110 110 GLY HA2 H 3.89114 0.04 2 970 110 110 GLY HA3 H 4.33605 0.04 2 971 110 110 GLY C C 176.64153 0.4 1 972 110 110 GLY CA C 47.09943 0.4 1 973 110 110 GLY N N 106.73272 0.2 1 974 111 111 GLU H H 7.96013 0.04 1 975 111 111 GLU HA H 4.03774 0.04 1 976 111 111 GLU HB2 H 2.02811 0.04 1 977 111 111 GLU HB3 H 2.02811 0.04 1 978 111 111 GLU HG2 H 2.13174 0.04 1 979 111 111 GLU HG3 H 2.13174 0.04 1 980 111 111 GLU C C 177.21589 0.4 1 981 111 111 GLU CA C 56.95964 0.4 1 982 111 111 GLU CB C 31.54336 0.4 1 983 111 111 GLU CG C 37.39874 0.4 1 984 111 111 GLU N N 115.65558 0.2 1 985 112 112 GLY H H 9.21961 0.04 1 986 112 112 GLY HA2 H 3.6354 0.04 2 987 112 112 GLY HA3 H 3.82503 0.04 2 988 112 112 GLY C C 176.17084 0.4 1 989 112 112 GLY CA C 46.03516 0.4 1 990 112 112 GLY N N 108.66721 0.2 1 991 113 113 TYR H H 7.5254 0.04 1 992 113 113 TYR HA H 4.19897 0.04 1 993 113 113 TYR HB2 H 2.67046 0.04 2 994 113 113 TYR HB3 H 2.87281 0.04 2 995 113 113 TYR C C 175.72272 0.4 1 996 113 113 TYR CA C 59.95433 0.4 1 997 113 113 TYR CB C 37.85538 0.4 1 998 113 113 TYR N N 118.17281 0.2 1 999 114 114 ASP H H 8.75669 0.04 1 1000 114 114 ASP HA H 4.56376 0.04 1 1001 114 114 ASP HB2 H 2.47408 0.04 2 1002 114 114 ASP HB3 H 2.75729 0.04 2 1003 114 114 ASP C C 174.72629 0.4 1 1004 114 114 ASP CA C 53.38047 0.4 1 1005 114 114 ASP CB C 38.73824 0.4 1 1006 114 114 ASP N N 121.30166 0.2 1 1007 115 115 THR H H 7.75668 0.04 1 1008 115 115 THR HA H 4.26893 0.04 1 1009 115 115 THR HB H 3.32175 0.04 1 1010 115 115 THR HG2 H 0.11432 0.04 1 1011 115 115 THR C C 174.39621 0.4 1 1012 115 115 THR CA C 58.18181 0.4 1 1013 115 115 THR CB C 69.40281 0.4 1 1014 115 115 THR CG2 C 19.33221 0.4 1 1015 115 115 THR N N 114.13479 0.2 1 1016 116 116 PRO HA H 4.2394 0.04 1 1017 116 116 PRO HB2 H 1.66171 0.04 2 1018 116 116 PRO HB3 H 2.27183 0.04 2 1019 116 116 PRO HG2 H 1.70174 0.04 1 1020 116 116 PRO HG3 H 1.70174 0.04 1 1021 116 116 PRO HD2 H 1.48802 0.04 2 1022 116 116 PRO HD3 H 3.08125 0.04 2 1023 116 116 PRO C C 177.69393 0.4 1 1024 116 116 PRO CA C 64.10287 0.4 1 1025 116 116 PRO CB C 32.51164 0.4 1 1026 116 116 PRO CG C 27.9932 0.4 1 1027 116 116 PRO CD C 49.70308 0.4 1 1028 117 117 THR H H 6.55442 0.04 1 1029 117 117 THR HA H 4.38933 0.04 1 1030 117 117 THR HB H 4.45273 0.04 1 1031 117 117 THR HG2 H 1.39485 0.04 1 1032 117 117 THR C C 175.29938 0.4 1 1033 117 117 THR CA C 60.39551 0.4 1 1034 117 117 THR CB C 70.99656 0.4 1 1035 117 117 THR CG2 C 22.47307 0.4 1 1036 117 117 THR N N 99.87075 0.2 1 1037 118 118 ASP H H 7.72223 0.04 1 1038 118 118 ASP HA H 4.20723 0.04 1 1039 118 118 ASP HB2 H 2.41856 0.04 2 1040 118 118 ASP HB3 H 3.27269 0.04 2 1041 118 118 ASP C C 174.20854 0.4 1 1042 118 118 ASP CA C 55.33277 0.4 1 1043 118 118 ASP CB C 41.05916 0.4 1 1044 118 118 ASP N N 120.18874 0.2 1 1045 119 119 LEU H H 7.56489 0.04 1 1046 119 119 LEU HA H 5.04573 0.04 1 1047 119 119 LEU HB2 H 0.94411 0.04 1 1048 119 119 LEU HB3 H 2.09957 0.04 1 1049 119 119 LEU HG H 1.66719 0.04 1 1050 119 119 LEU HD1 H 0.79991 0.04 2 1051 119 119 LEU HD2 H 1.07425 0.04 2 1052 119 119 LEU C C 176.73469 0.4 1 1053 119 119 LEU CA C 53.73055 0.4 1 1054 119 119 LEU CB C 46.05955 0.4 1 1055 119 119 LEU CG C 25.68276 0.4 1 1056 119 119 LEU CD1 C 23.25156 0.4 2 1057 119 119 LEU CD2 C 26.30905 0.4 2 1058 119 119 LEU N N 114.78366 0.2 1 1059 120 120 ARG H H 9.13421 0.04 1 1060 120 120 ARG HA H 4.89495 0.04 1 1061 120 120 ARG HB2 H 1.52653 0.04 1 1062 120 120 ARG HB3 H 1.52653 0.04 1 1063 120 120 ARG C C 174.51976 0.4 1 1064 120 120 ARG CA C 55.30109 0.4 1 1065 120 120 ARG CB C 34.46674 0.4 1 1066 120 120 ARG N N 122.79835 0.2 1 1067 121 121 TYR H H 9.93309 0.04 1 1068 121 121 TYR HA H 4.21434 0.04 1 1069 121 121 TYR HB2 H 2.27718 0.04 2 1070 121 121 TYR HB3 H 3.14327 0.04 2 1071 121 121 TYR HD1 H 6.93646 0.04 3 1072 121 121 TYR HD2 H 6.93646 0.04 3 1073 121 121 TYR HE1 H 6.76871 0.04 3 1074 121 121 TYR HE2 H 6.76871 0.04 3 1075 121 121 TYR C C 173.34681 0.4 1 1076 121 121 TYR CA C 58.94694 0.4 1 1077 121 121 TYR CB C 37.12201 0.4 1 1078 121 121 TYR CD1 C 132.38426 0.4 3 1079 121 121 TYR CD2 C 132.38426 0.4 3 1080 121 121 TYR CE1 C 118.12677 0.4 3 1081 121 121 TYR CE2 C 118.12677 0.4 3 1082 121 121 TYR N N 128.21577 0.2 1 1083 122 122 CYS H H 9.41794 0.04 1 1084 122 122 CYS HA H 4.69001 0.04 1 1085 122 122 CYS HB2 H 2.40705 0.04 2 1086 122 122 CYS HB3 H 3.20421 0.04 2 1087 122 122 CYS C C 172.17472 0.4 1 1088 122 122 CYS CA C 57.79831 0.4 1 1089 122 122 CYS CB C 27.09405 0.4 1 1090 122 122 CYS N N 129.80856 0.2 1 1091 123 123 ILE H H 7.98069 0.04 1 1092 123 123 ILE HA H 4.35803 0.04 1 1093 123 123 ILE HB H 1.50567 0.04 1 1094 123 123 ILE HG12 H 0.50222 0.04 2 1095 123 123 ILE HG13 H 1.24299 0.04 2 1096 123 123 ILE HG2 H 0.78649 0.04 1 1097 123 123 ILE HD1 H 0.34701 0.04 1 1098 123 123 ILE C C 174.39176 0.4 1 1099 123 123 ILE CA C 56.10624 0.4 1 1100 123 123 ILE CB C 38.8175 0.4 1 1101 123 123 ILE CG1 C 25.74674 0.4 1 1102 123 123 ILE CG2 C 17.72776 0.4 1 1103 123 123 ILE CD1 C 8.91429 0.4 1 1104 123 123 ILE N N 128.35531 0.2 1 1105 124 124 ASN H H 7.55315 0.04 1 1106 124 124 ASN HA H 4.5484 0.04 1 1107 124 124 ASN HB2 H 2.59662 0.04 2 1108 124 124 ASN HB3 H 3.50526 0.04 2 1109 124 124 ASN C C 175.95635 0.4 1 1110 124 124 ASN CA C 55.20662 0.4 1 1111 124 124 ASN CB C 41.23457 0.4 1 1112 124 124 ASN N N 119.80171 0.2 1 1113 126 126 VAL H H 8.63992 0.04 1 1114 126 126 VAL HA H 4.17234 0.04 1 1115 126 126 VAL HB H 2.25968 0.04 1 1116 126 126 VAL HG1 H 0.92813 0.04 2 1117 126 126 VAL HG2 H 1.06649 0.04 2 1118 126 126 VAL C C 173.19258 0.4 1 1119 126 126 VAL CA C 62.89464 0.4 1 1120 126 126 VAL CB C 31.75987 0.4 1 1121 126 126 VAL CG1 C 20.81871 0.4 2 1122 126 126 VAL CG2 C 22.68302 0.4 2 1123 126 126 VAL N N 115.76068 0.2 1 1124 127 127 CYS H H 7.16369 0.04 1 1125 127 127 CYS HA H 4.23381 0.04 1 1126 127 127 CYS HB2 H 2.98745 0.04 2 1127 127 127 CYS HB3 H 3.35053 0.04 2 1128 127 127 CYS C C 174.23734 0.4 1 1129 127 127 CYS CA C 59.50662 0.4 1 1130 127 127 CYS CB C 26.83848 0.4 1 1131 127 127 CYS N N 112.17153 0.2 1 1132 128 128 LEU H H 8.25337 0.04 1 1133 128 128 LEU HA H 5.71191 0.04 1 1134 128 128 LEU HB2 H 1.44232 0.04 2 1135 128 128 LEU HB3 H 2.19395 0.04 2 1136 128 128 LEU HG H 1.69485 0.04 1 1137 128 128 LEU HD1 H 0.49692 0.04 2 1138 128 128 LEU HD2 H 0.70973 0.04 2 1139 128 128 LEU C C 176.77289 0.4 1 1140 128 128 LEU CA C 52.67445 0.4 1 1141 128 128 LEU CB C 47.76183 0.4 1 1142 128 128 LEU CG C 26.17804 0.4 1 1143 128 128 LEU CD1 C 24.79842 0.4 2 1144 128 128 LEU CD2 C 22.64777 0.4 2 1145 128 128 LEU N N 118.69319 0.2 1 1146 129 129 THR H H 9.13344 0.04 1 1147 129 129 THR HA H 4.58987 0.04 1 1148 129 129 THR HB H 3.72031 0.04 1 1149 129 129 THR HG2 H 1.04817 0.04 1 1150 129 129 THR C C 173.57555 0.4 1 1151 129 129 THR CA C 61.99497 0.4 1 1152 129 129 THR CB C 71.7517 0.4 1 1153 129 129 THR CG2 C 22.21219 0.4 1 1154 129 129 THR N N 117.43245 0.2 1 1155 130 130 LEU H H 7.77671 0.04 1 1156 130 130 LEU HA H 3.92997 0.04 1 1157 130 130 LEU HB2 H 0.43217 0.04 2 1158 130 130 LEU HB3 H 1.47766 0.04 2 1159 130 130 LEU HG H 0.67245 0.04 1 1160 130 130 LEU HD1 H -0.4329 0.04 2 1161 130 130 LEU HD2 H 0.56935 0.04 2 1162 130 130 LEU C C 175.11983 0.4 1 1163 130 130 LEU CA C 54.33387 0.4 1 1164 130 130 LEU CB C 41.82844 0.4 1 1165 130 130 LEU CG C 27.10726 0.4 1 1166 130 130 LEU CD1 C 19.81109 0.4 2 1167 130 130 LEU CD2 C 26.07571 0.4 2 1168 130 130 LEU N N 127.06136 0.2 1 1169 131 131 ILE H H 9.2214 0.04 1 1170 131 131 ILE HA H 4.44778 0.04 1 1171 131 131 ILE HB H 1.85825 0.04 1 1172 131 131 ILE HG12 H 1.06262 0.04 2 1173 131 131 ILE HG13 H 1.34001 0.04 2 1174 131 131 ILE HG2 H 0.76095 0.04 1 1175 131 131 ILE HD1 H 0.70172 0.04 1 1176 131 131 ILE C C 174.35608 0.4 1 1177 131 131 ILE CA C 57.8758 0.4 1 1178 131 131 ILE CB C 37.3603 0.4 1 1179 131 131 ILE CG1 C 26.65747 0.4 1 1180 131 131 ILE CG2 C 17.35815 0.4 1 1181 131 131 ILE CD1 C 12.48516 0.4 1 1182 131 131 ILE N N 130.78887 0.2 1 1183 132 132 PRO HA H 4.3916 0.04 1 1184 132 132 PRO HB2 H 1.88451 0.04 2 1185 132 132 PRO HB3 H 2.12903 0.04 2 1186 132 132 PRO HG2 H 1.72148 0.04 2 1187 132 132 PRO HG3 H 2.01755 0.04 2 1188 132 132 PRO HD2 H 3.66343 0.04 2 1189 132 132 PRO HD3 H 3.80028 0.04 2 1190 132 132 PRO C C 176.12271 0.4 1 1191 132 132 PRO CA C 62.6762 0.4 1 1192 132 132 PRO CB C 32.40512 0.4 1 1193 132 132 PRO CG C 27.31669 0.4 1 1194 132 132 PRO CD C 51.46243 0.4 1 1195 133 133 ALA H H 8.32506 0.04 1 1196 133 133 ALA HA H 4.17346 0.04 1 1197 133 133 ALA HB H 1.20465 0.04 1 1198 133 133 ALA C C 177.7718 0.4 1 1199 133 133 ALA CA C 52.53527 0.4 1 1200 133 133 ALA CB C 19.2352 0.4 1 1201 133 133 ALA N N 125.235 0.2 1 1202 134 134 GLU H H 8.30995 0.04 1 1203 134 134 GLU HA H 4.24307 0.04 1 1204 134 134 GLU HB2 H 1.82627 0.04 2 1205 134 134 GLU HB3 H 1.96332 0.04 2 1206 134 134 GLU HG2 H 2.16155 0.04 2 1207 134 134 GLU HG3 H 2.20875 0.04 2 1208 134 134 GLU C C 176.0961 0.4 1 1209 134 134 GLU CA C 56.1054 0.4 1 1210 134 134 GLU CB C 30.85777 0.4 1 1211 134 134 GLU CG C 36.06992 0.4 1 1212 134 134 GLU N N 119.87694 0.2 1 1213 135 135 GLU H H 8.40831 0.04 1 1214 135 135 GLU HA H 4.25534 0.04 1 1215 135 135 GLU HB2 H 1.85311 0.04 2 1216 135 135 GLU HB3 H 2.02531 0.04 2 1217 135 135 GLU HG2 H 2.17519 0.04 2 1218 135 135 GLU HG3 H 2.22031 0.04 2 1219 135 135 GLU C C 175.64399 0.4 1 1220 135 135 GLU CA C 56.53705 0.4 1 1221 135 135 GLU CB C 30.47611 0.4 1 1222 135 135 GLU CG C 36.2206 0.4 1 1223 135 135 GLU N N 122.8467 0.2 1 1224 136 136 SER H H 7.95771 0.04 1 1225 136 136 SER HA H 4.18966 0.04 1 1226 136 136 SER HB2 H 3.76829 0.04 1 1227 136 136 SER HB3 H 3.76829 0.04 1 1228 136 136 SER C C 178.68202 0.4 1 1229 136 136 SER CA C 59.94808 0.4 1 1230 136 136 SER CB C 64.91073 0.4 1 1231 136 136 SER N N 122.85604 0.2 1 stop_ save_