data_26901 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone and side-chain resonance assignments of the ZnF UBP domain of USP20/VDU2 ; _BMRB_accession_number 26901 _BMRB_flat_file_name bmr26901.str _Entry_type original _Submission_date 2016-09-19 _Accession_date 2016-09-19 _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 Yang Yuanyuan . . 2 Wen Yi . . 3 Zhang Naixia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 389 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-14 update BMRB 'update entry citation' 2017-02-15 original author 'original release' stop_ _Original_release_date 2016-09-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N backbone and side-chain resonance assignments of the ZnF-UBP domain of USP20/VDU2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28091961 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yuanyuan . . 2 Wen Yi . . 3 Zhang Naixia . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 91 _Page_last 93 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name USP20 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label USP20 $USP20 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_USP20 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common USP20 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSHMGDSRDLCPHLDSIGEV TKEDLLLKSKGTCQSCGVTG PNLWACLQVACPYVGCGESF ADHSTIHAQAKKHNLTVNLT TFRLWCYACEKEVFLEQRLA AP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 GLY 6 3 ASP 7 4 SER 8 5 ARG 9 6 ASP 10 7 LEU 11 8 CYS 12 9 PRO 13 10 HIS 14 11 LEU 15 12 ASP 16 13 SER 17 14 ILE 18 15 GLY 19 16 GLU 20 17 VAL 21 18 THR 22 19 LYS 23 20 GLU 24 21 ASP 25 22 LEU 26 23 LEU 27 24 LEU 28 25 LYS 29 26 SER 30 27 LYS 31 28 GLY 32 29 THR 33 30 CYS 34 31 GLN 35 32 SER 36 33 CYS 37 34 GLY 38 35 VAL 39 36 THR 40 37 GLY 41 38 PRO 42 39 ASN 43 40 LEU 44 41 TRP 45 42 ALA 46 43 CYS 47 44 LEU 48 45 GLN 49 46 VAL 50 47 ALA 51 48 CYS 52 49 PRO 53 50 TYR 54 51 VAL 55 52 GLY 56 53 CYS 57 54 GLY 58 55 GLU 59 56 SER 60 57 PHE 61 58 ALA 62 59 ASP 63 60 HIS 64 61 SER 65 62 THR 66 63 ILE 67 64 HIS 68 65 ALA 69 66 GLN 70 67 ALA 71 68 LYS 72 69 LYS 73 70 HIS 74 71 ASN 75 72 LEU 76 73 THR 77 74 VAL 78 75 ASN 79 76 LEU 80 77 THR 81 78 THR 82 79 PHE 83 80 ARG 84 81 LEU 85 82 TRP 86 83 CYS 87 84 TYR 88 85 ALA 89 86 CYS 90 87 GLU 91 88 LYS 92 89 GLU 93 90 VAL 94 91 PHE 95 92 LEU 96 93 GLU 97 94 GLN 98 95 ARG 99 96 LEU 100 97 ALA 101 98 ALA 102 99 PRO 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 $USP20 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $USP20 'recombinant technology' . Escherichia coli . pET28a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' $USP20 . mM 0.6 0.8 '[U-100% 13C; U-100% 15N]' Na2HPO4/NaH2PO4 20 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' ZnSO4 50 uM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling D2O 100 % . . 'natural abundance' $USP20 . mM 0.6 0.8 '[U-100% 13C; U-100% 15N]' Na2HPO4/NaH2PO4 20 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' ZnSO4 50 uM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 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_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 298.2 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0 na indirect . . . 0.25144953 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 0 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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name USP20 _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 4 MET H H 8.461 0.020 1 2 1 4 MET HA H 4.354 0.020 1 3 1 4 MET HB2 H 2.003 0.020 2 4 1 4 MET HB3 H 1.916 0.020 2 5 1 4 MET HG2 H 2.463 0.020 2 6 1 4 MET HG3 H 2.389 0.020 2 7 1 4 MET C C 176.548 0.3 1 8 1 4 MET CA C 55.623 0.3 1 9 1 4 MET CB C 32.594 0.3 1 10 1 4 MET CG C 31.505 0.3 1 11 1 4 MET N N 122.043 0.3 1 12 2 5 GLY H H 8.427 0.020 1 13 2 5 GLY HA2 H 3.881 0.020 1 14 2 5 GLY HA3 H 3.881 0.020 1 15 2 5 GLY C C 173.628 0.3 1 16 2 5 GLY CA C 45.105 0.3 1 17 2 5 GLY N N 110.230 0.3 1 18 3 6 ASP H H 8.204 0.020 1 19 3 6 ASP HA H 4.540 0.020 1 20 3 6 ASP HB2 H 2.662 0.020 1 21 3 6 ASP HB3 H 2.662 0.020 1 22 3 6 ASP C C 176.548 0.3 1 23 3 6 ASP CA C 54.097 0.3 1 24 3 6 ASP CB C 41.461 0.3 1 25 3 6 ASP N N 120.605 0.3 1 26 4 7 SER H H 8.379 0.020 1 27 4 7 SER HA H 4.354 0.020 1 28 4 7 SER HB2 H 3.794 0.020 1 29 4 7 SER HB3 H 3.794 0.020 1 30 4 7 SER C C 174.837 0.3 1 31 4 7 SER CA C 58.875 0.3 1 32 4 7 SER CB C 63.161 0.3 1 33 4 7 SER N N 116.919 0.3 1 34 5 8 ARG H H 8.407 0.020 1 35 5 8 ARG HA H 4.254 0.020 1 36 5 8 ARG HB2 H 1.729 0.020 1 37 5 8 ARG HB3 H 1.729 0.020 1 38 5 8 ARG HG2 H 1.543 0.020 1 39 5 8 ARG HG3 H 1.543 0.020 1 40 5 8 ARG HD2 H 3.135 0.020 1 41 5 8 ARG HD3 H 3.135 0.020 1 42 5 8 ARG C C 176.046 0.3 1 43 5 8 ARG CA C 56.387 0.3 1 44 5 8 ARG CB C 30.339 0.3 1 45 5 8 ARG CG C 26.761 0.3 1 46 5 8 ARG CD C 43.172 0.3 1 47 5 8 ARG N N 122.418 0.3 1 48 6 9 ASP H H 8.239 0.020 1 49 6 9 ASP HA H 4.540 0.020 1 50 6 9 ASP HB2 H 2.662 0.020 2 51 6 9 ASP HB3 H 2.476 0.020 2 52 6 9 ASP C C 175.521 0.3 1 53 6 9 ASP CA C 54.362 0.3 1 54 6 9 ASP CB C 40.839 0.3 1 55 6 9 ASP N N 120.418 0.3 1 56 7 10 LEU H H 7.876 0.020 1 57 7 10 LEU HA H 4.254 0.020 1 58 7 10 LEU HB2 H 1.443 0.020 1 59 7 10 LEU HB3 H 1.443 0.020 1 60 7 10 LEU HD1 H 0.784 0.020 1 61 7 10 LEU HD2 H 0.784 0.020 1 62 7 10 LEU C C 176.548 0.3 1 63 7 10 LEU CA C 54.595 0.3 1 64 7 10 LEU CB C 42.627 0.3 1 65 7 10 LEU CG C 26.761 0.3 1 66 7 10 LEU CD1 C 24.428 0.3 1 67 7 10 LEU CD2 C 23.261 0.3 1 68 7 10 LEU N N 121.856 0.3 1 69 8 11 CYS H H 8.549 0.020 1 70 8 11 CYS HA H 4.754 0.020 1 71 8 11 CYS HB2 H 2.951 0.020 2 72 8 11 CYS HB3 H 2.752 0.020 2 73 8 11 CYS C C 175.704 0.3 1 74 8 11 CYS CA C 56.353 0.3 1 75 8 11 CYS CB C 30.883 0.3 1 76 8 11 CYS N N 127.044 0.3 1 77 9 12 PRO HA H 4.441 0.020 1 78 9 12 PRO HB2 H 1.916 0.020 2 79 9 12 PRO HB3 H 1.630 0.020 2 80 9 12 PRO HG2 H 0.486 0.020 1 81 9 12 PRO HG3 H 0.486 0.020 1 82 9 12 PRO HD2 H 3.682 0.020 1 83 9 12 PRO HD3 H 3.682 0.020 1 84 9 12 PRO C C 176.548 0.3 1 85 9 12 PRO CA C 63.123 0.3 1 86 9 12 PRO CB C 31.505 0.3 1 87 9 12 PRO CG C 25.050 0.3 1 88 9 12 PRO CD C 50.794 0.3 1 89 10 13 HIS H H 9.579 0.020 1 90 10 13 HIS HA H 4.441 0.020 1 91 10 13 HIS HB2 H 3.508 0.020 2 92 10 13 HIS HB3 H 2.948 0.020 2 93 10 13 HIS C C 176.388 0.3 1 94 10 13 HIS CA C 58.610 0.3 1 95 10 13 HIS CB C 29.716 0.3 1 96 10 13 HIS N N 124.357 0.3 1 97 11 14 LEU H H 7.548 0.020 1 98 11 14 LEU HA H 3.968 0.020 1 99 11 14 LEU HB2 H 1.729 0.020 2 100 11 14 LEU HB3 H 1.543 0.020 2 101 11 14 LEU HG H 1.916 0.020 1 102 11 14 LEU HD1 H 0.971 0.020 2 103 11 14 LEU HD2 H 0.784 0.020 2 104 11 14 LEU C C 177.414 0.3 1 105 11 14 LEU CA C 57.117 0.3 1 106 11 14 LEU CB C 42.005 0.3 1 107 11 14 LEU CG C 25.594 0.3 1 108 11 14 LEU CD1 C 23.883 0.3 1 109 11 14 LEU CD2 C 23.883 0.3 1 110 11 14 LEU N N 123.170 0.3 1 111 12 15 ASP H H 7.958 0.020 1 112 12 15 ASP HA H 4.354 0.020 1 113 12 15 ASP HB2 H 2.662 0.020 1 114 12 15 ASP HB3 H 2.662 0.020 1 115 12 15 ASP C C 177.072 0.3 1 116 12 15 ASP CA C 56.121 0.3 1 117 12 15 ASP CB C 39.672 0.3 1 118 12 15 ASP N N 117.669 0.3 1 119 13 16 SER H H 7.754 0.020 1 120 13 16 SER HA H 4.354 0.020 1 121 13 16 SER HB2 H 3.981 0.020 1 122 13 16 SER HB3 H 3.981 0.020 1 123 13 16 SER C C 174.495 0.3 1 124 13 16 SER CA C 59.373 0.3 1 125 13 16 SER CB C 63.705 0.3 1 126 13 16 SER N N 112.911 0.3 1 127 14 17 ILE H H 7.186 0.020 1 128 14 17 ILE HA H 4.441 0.020 1 129 14 17 ILE HB H 2.003 0.020 1 130 14 17 ILE HG12 H 1.443 0.020 1 131 14 17 ILE HG13 H 1.443 0.020 1 132 14 17 ILE HG2 H 0.784 0.020 1 133 14 17 ILE HD1 H 0.784 0.020 1 134 14 17 ILE C C 176.206 0.3 1 135 14 17 ILE CA C 61.364 0.3 1 136 14 17 ILE CB C 39.127 0.3 1 137 14 17 ILE CG1 C 25.594 0.3 1 138 14 17 ILE CG2 C 18.594 0.3 1 139 14 17 ILE CD1 C 14.472 0.3 1 140 14 17 ILE N N 116.295 0.3 1 141 15 18 GLY H H 8.034 0.020 1 142 15 18 GLY HA2 H 4.068 0.020 2 143 15 18 GLY HA3 H 3.695 0.020 2 144 15 18 GLY C C 172.944 0.3 1 145 15 18 GLY CA C 44.607 0.3 1 146 15 18 GLY N N 109.293 0.3 1 147 16 19 GLU H H 8.286 0.020 1 148 16 19 GLU HA H 4.167 0.020 1 149 16 19 GLU HB2 H 1.916 0.020 2 150 16 19 GLU HB3 H 1.829 0.020 2 151 16 19 GLU HG2 H 2.115 0.020 1 152 16 19 GLU HG3 H 2.115 0.020 1 153 16 19 GLU C C 176.046 0.3 1 154 16 19 GLU CA C 56.353 0.3 1 155 16 19 GLU CB C 29.639 0.3 1 156 16 19 GLU CG C 36.172 0.3 1 157 16 19 GLU N N 121.044 0.3 1 158 17 20 VAL H H 8.193 0.020 1 159 17 20 VAL HA H 4.354 0.020 1 160 17 20 VAL HB H 1.916 0.020 1 161 17 20 VAL HG1 H 0.871 0.020 2 162 17 20 VAL HG2 H 0.784 0.020 2 163 17 20 VAL C C 175.179 0.3 1 164 17 20 VAL CA C 61.364 0.3 1 165 17 20 VAL CB C 33.294 0.3 1 166 17 20 VAL CG1 C 20.928 0.3 1 167 17 20 VAL CG2 C 20.928 0.3 1 168 17 20 VAL N N 124.607 0.3 1 169 18 21 THR H H 8.536 0.020 1 170 18 21 THR HA H 4.628 0.020 1 171 18 21 THR HB H 4.441 0.020 1 172 18 21 THR HG2 H 1.170 0.020 1 173 18 21 THR C C 174.837 0.3 1 174 18 21 THR CA C 59.373 0.3 1 175 18 21 THR CB C 71.327 0.3 1 176 18 21 THR CG2 C 21.550 0.3 1 177 18 21 THR N N 117.169 0.3 1 178 19 22 LYS H H 8.965 0.020 1 179 19 22 LYS HA H 3.695 0.020 1 180 19 22 LYS HB2 H 1.729 0.020 1 181 19 22 LYS HB3 H 1.729 0.020 1 182 19 22 LYS HG2 H 1.170 0.020 1 183 19 22 LYS HG3 H 1.170 0.020 1 184 19 22 LYS HD2 H 1.456 0.020 1 185 19 22 LYS HD3 H 1.456 0.020 1 186 19 22 LYS HE2 H 2.575 0.020 1 187 19 22 LYS HE3 H 2.575 0.020 1 188 19 22 LYS C C 178.099 0.3 1 189 19 22 LYS CA C 59.605 0.3 1 190 19 22 LYS CB C 31.505 0.3 1 191 19 22 LYS CG C 24.428 0.3 1 192 19 22 LYS CD C 28.550 0.3 1 193 19 22 LYS CE C 42.005 0.3 1 194 19 22 LYS N N 123.045 0.3 1 195 20 23 GLU H H 8.742 0.020 1 196 20 23 GLU HA H 3.794 0.020 1 197 20 23 GLU HB2 H 1.916 0.020 1 198 20 23 GLU HB3 H 1.916 0.020 1 199 20 23 GLU HG2 H 2.376 0.020 2 200 20 23 GLU HG3 H 2.190 0.020 2 201 20 23 GLU C C 178.965 0.3 1 202 20 23 GLU CA C 60.601 0.3 1 203 20 23 GLU CB C 28.550 0.3 1 204 20 23 GLU CG C 36.716 0.3 1 205 20 23 GLU N N 117.481 0.3 1 206 21 24 ASP H H 7.590 0.020 1 207 21 24 ASP HA H 4.354 0.020 1 208 21 24 ASP HB2 H 2.849 0.020 2 209 21 24 ASP HB3 H 2.575 0.020 2 210 21 24 ASP C C 178.965 0.3 1 211 21 24 ASP CA C 57.117 0.3 1 212 21 24 ASP CB C 40.839 0.3 1 213 21 24 ASP N N 119.544 0.3 1 214 22 25 LEU H H 7.678 0.020 1 215 22 25 LEU HA H 3.881 0.020 1 216 22 25 LEU HB2 H 1.916 0.020 2 217 22 25 LEU HB3 H 1.257 0.020 2 218 22 25 LEU HG H 1.120 0.020 1 219 22 25 LEU HD1 H 0.697 0.020 1 220 22 25 LEU HD2 H 0.697 0.020 1 221 22 25 LEU C C 179.125 0.3 1 222 22 25 LEU CA C 57.614 0.3 1 223 22 25 LEU CB C 40.839 0.3 1 224 22 25 LEU CG C 25.594 0.3 1 225 22 25 LEU CD1 C 22.017 0.3 1 226 22 25 LEU CD2 C 22.017 0.3 1 227 22 25 LEU N N 118.731 0.3 1 228 23 26 LEU H H 8.350 0.020 1 229 23 26 LEU HA H 4.068 0.020 1 230 23 26 LEU HB2 H 1.817 0.020 2 231 23 26 LEU HB3 H 1.543 0.020 2 232 23 26 LEU HG H 1.269 0.020 1 233 23 26 LEU HD1 H 0.784 0.020 1 234 23 26 LEU HD2 H 0.784 0.020 1 235 23 26 LEU C C 181.018 0.3 1 236 23 26 LEU CA C 57.614 0.3 1 237 23 26 LEU CB C 41.383 0.3 1 238 23 26 LEU CG C 27.228 0.3 1 239 23 26 LEU CD1 C 24.428 0.3 1 240 23 26 LEU CD2 C 23.261 0.3 1 241 23 26 LEU N N 119.040 0.3 1 242 24 27 LEU H H 7.666 0.020 1 243 24 27 LEU HA H 4.068 0.020 1 244 24 27 LEU HB2 H 1.817 0.020 2 245 24 27 LEU HB3 H 1.630 0.020 2 246 24 27 LEU HG H 1.443 0.020 1 247 24 27 LEU HD1 H 0.884 0.020 1 248 24 27 LEU HD2 H 0.884 0.020 1 249 24 27 LEU C C 180.174 0.3 1 250 24 27 LEU CA C 57.847 0.3 1 251 24 27 LEU CB C 41.461 0.3 1 252 24 27 LEU CG C 26.761 0.3 1 253 24 27 LEU CD1 C 23.883 0.3 1 254 24 27 LEU CD2 C 23.883 0.3 1 255 24 27 LEU N N 120.607 0.3 1 256 25 28 LYS H H 7.906 0.020 1 257 25 28 LYS HA H 3.981 0.020 1 258 25 28 LYS HB2 H 1.829 0.020 2 259 25 28 LYS HB3 H 1.630 0.020 2 260 25 28 LYS HG2 H 1.431 0.020 1 261 25 28 LYS HG3 H 1.431 0.020 1 262 25 28 LYS HE2 H 2.849 0.020 1 263 25 28 LYS HE3 H 2.849 0.020 1 264 25 28 LYS C C 178.760 0.3 1 265 25 28 LYS CA C 58.610 0.3 1 266 25 28 LYS CB C 33.216 0.3 1 267 25 28 LYS CG C 26.217 0.3 1 268 25 28 LYS CD C 29.794 0.3 1 269 25 28 LYS CE C 42.005 0.3 1 270 25 28 LYS N N 119.106 0.3 1 271 26 29 SER H H 8.012 0.020 1 272 26 29 SER HA H 3.981 0.020 1 273 26 29 SER C C 178.623 0.3 1 274 26 29 SER CA C 60.601 0.3 1 275 26 29 SER CB C 63.161 0.3 1 276 26 29 SER N N 113.731 0.3 1 277 27 30 LYS H H 7.221 0.020 1 278 27 30 LYS HA H 4.354 0.020 1 279 27 30 LYS HB2 H 2.003 0.020 2 280 27 30 LYS HB3 H 1.692 0.020 2 281 27 30 LYS HG2 H 1.518 0.020 1 282 27 30 LYS HG3 H 1.518 0.020 1 283 27 30 LYS HE2 H 2.948 0.020 1 284 27 30 LYS HE3 H 2.948 0.020 1 285 27 30 LYS C C 176.548 0.3 1 286 27 30 LYS CA C 55.856 0.3 1 287 27 30 LYS CB C 32.672 0.3 1 288 27 30 LYS CG C 24.428 0.3 1 289 27 30 LYS CD C 28.550 0.3 1 290 27 30 LYS CE C 42.005 0.3 1 291 27 30 LYS N N 120.981 0.3 1 292 28 31 GLY H H 7.613 0.020 1 293 28 31 GLY HA2 H 4.254 0.020 2 294 28 31 GLY HA3 H 3.695 0.020 2 295 28 31 GLY C C 171.917 0.3 1 296 28 31 GLY CA C 44.341 0.3 1 297 28 31 GLY N N 106.730 0.3 1 298 29 32 THR H H 7.064 0.020 1 299 29 32 THR HA H 4.727 0.020 1 300 29 32 THR HB H 3.695 0.020 1 301 29 32 THR HG2 H 0.884 0.020 1 302 29 32 THR C C 174.312 0.3 1 303 29 32 THR CA C 58.610 0.3 1 304 29 32 THR CB C 73.116 0.3 1 305 29 32 THR CG2 C 22.094 0.3 1 306 29 32 THR N N 106.292 0.3 1 307 30 33 CYS H H 8.807 0.020 1 308 30 33 CYS HA H 3.981 0.020 1 309 30 33 CYS HB2 H 3.135 0.020 2 310 30 33 CYS HB3 H 2.662 0.020 2 311 30 33 CYS C C 178.281 0.3 1 312 30 33 CYS CA C 59.871 0.3 1 313 30 33 CYS CB C 30.339 0.3 1 314 30 33 CYS N N 120.419 0.3 1 315 31 34 GLN H H 8.959 0.020 1 316 31 34 GLN HA H 3.981 0.020 1 317 31 34 GLN HB2 H 2.103 0.020 2 318 31 34 GLN HB3 H 1.729 0.020 2 319 31 34 GLN HG2 H 2.476 0.020 1 320 31 34 GLN HG3 H 2.476 0.020 1 321 31 34 GLN C C 176.548 0.3 1 322 31 34 GLN CA C 57.648 0.3 1 323 31 34 GLN CB C 27.928 0.3 1 324 31 34 GLN CG C 34.383 0.3 1 325 31 34 GLN N N 131.233 0.3 1 326 32 35 SER H H 9.122 0.020 1 327 32 35 SER HA H 4.553 0.020 1 328 32 35 SER HB2 H 3.035 0.020 2 329 32 35 SER HB3 H 2.476 0.020 2 330 32 35 SER C C 173.970 0.3 1 331 32 35 SER CA C 60.601 0.3 1 332 32 35 SER CB C 61.916 0.3 1 333 32 35 SER N N 116.918 0.3 1 334 33 36 CYS H H 8.065 0.020 1 335 33 36 CYS HA H 5.001 0.020 1 336 33 36 CYS HB2 H 3.322 0.020 2 337 33 36 CYS HB3 H 2.849 0.020 2 338 33 36 CYS C C 176.205 0.3 1 339 33 36 CYS CA C 58.875 0.3 1 340 33 36 CYS CB C 32.672 0.3 1 341 33 36 CYS N N 119.420 0.3 1 342 34 37 GLY H H 8.214 0.020 1 343 34 37 GLY HA2 H 4.068 0.020 2 344 34 37 GLY HA3 H 3.794 0.020 2 345 34 37 GLY C C 173.811 0.3 1 346 34 37 GLY CA C 46.100 0.3 1 347 34 37 GLY N N 111.856 0.3 1 348 35 38 VAL H H 7.479 0.020 1 349 35 38 VAL HA H 4.167 0.020 1 350 35 38 VAL HB H 1.817 0.020 1 351 35 38 VAL HG1 H 0.598 0.020 2 352 35 38 VAL HG2 H 0.511 0.020 2 353 35 38 VAL C C 175.362 0.3 1 354 35 38 VAL CA C 62.625 0.3 1 355 35 38 VAL CB C 32.050 0.3 1 356 35 38 VAL CG1 C 20.928 0.3 1 357 35 38 VAL CG2 C 19.761 0.3 1 358 35 38 VAL N N 116.981 0.3 1 359 36 39 THR H H 7.648 0.020 1 360 36 39 THR HA H 4.441 0.020 1 361 36 39 THR HB H 4.441 0.020 1 362 36 39 THR HG2 H 1.170 0.020 1 363 36 39 THR C C 174.997 0.3 1 364 36 39 THR CA C 61.098 0.3 1 365 36 39 THR CB C 70.783 0.3 1 366 36 39 THR CG2 C 20.928 0.3 1 367 36 39 THR N N 110.731 0.3 1 368 37 40 GLY H H 8.081 0.020 1 369 37 40 GLY HA2 H 3.884 0.020 2 370 37 40 GLY HA3 H 3.697 0.020 2 371 37 40 GLY C C 172.077 0.3 1 372 37 40 GLY CA C 44.109 0.3 1 373 37 40 GLY N N 104.385 0.3 1 374 38 41 PRO HA H 4.354 0.020 1 375 38 41 PRO HB2 H 2.302 0.020 2 376 38 41 PRO HB3 H 2.103 0.020 2 377 38 41 PRO HG2 H 1.642 0.020 1 378 38 41 PRO HG3 H 1.642 0.020 1 379 38 41 PRO HD2 H 3.458 0.020 1 380 38 41 PRO HD3 H 3.458 0.020 1 381 38 41 PRO C C 175.704 0.3 1 382 38 41 PRO CA C 62.127 0.3 1 383 38 41 PRO CB C 35.550 0.3 1 384 38 41 PRO CG C 24.428 0.3 1 385 38 41 PRO CD C 50.250 0.3 1 386 39 42 ASN H H 8.918 0.020 1 387 39 42 ASN HA H 3.981 0.020 1 388 39 42 ASN HB2 H 3.135 0.020 2 389 39 42 ASN HB3 H 2.948 0.020 2 390 39 42 ASN C C 176.206 0.3 1 391 39 42 ASN CA C 55.623 0.3 1 392 39 42 ASN CB C 36.250 0.3 1 393 39 42 ASN N N 111.292 0.3 1 394 40 43 LEU H H 8.199 0.020 1 395 40 43 LEU HA H 4.540 0.020 1 396 40 43 LEU HB2 H 1.543 0.020 2 397 40 43 LEU HB3 H 0.884 0.020 2 398 40 43 LEU HG H 1.170 0.020 1 399 40 43 LEU HD1 H 0.411 0.020 1 400 40 43 LEU HD2 H 0.411 0.020 1 401 40 43 LEU C C 175.704 0.3 1 402 40 43 LEU CA C 55.092 0.3 1 403 40 43 LEU CB C 43.172 0.3 1 404 40 43 LEU CG C 25.594 0.3 1 405 40 43 LEU CD1 C 21.550 0.3 1 406 40 43 LEU CD2 C 21.550 0.3 1 407 40 43 LEU N N 116.482 0.3 1 408 41 44 TRP H H 8.976 0.020 1 409 41 44 TRP HA H 5.287 0.020 1 410 41 44 TRP HB2 H 3.322 0.020 2 411 41 44 TRP HB3 H 2.849 0.020 2 412 41 44 TRP C C 176.388 0.3 1 413 41 44 TRP CA C 55.623 0.3 1 414 41 44 TRP CB C 29.716 0.3 1 415 41 44 TRP N N 118.606 0.3 1 416 42 45 ALA H H 9.536 0.020 1 417 42 45 ALA HA H 5.100 0.020 1 418 42 45 ALA HB H 1.356 0.020 1 419 42 45 ALA C C 175.704 0.3 1 420 42 45 ALA CA C 49.883 0.3 1 421 42 45 ALA CB C 20.928 0.3 1 422 42 45 ALA N N 126.045 0.3 1 423 43 46 CYS H H 8.403 0.020 1 424 43 46 CYS HA H 4.441 0.020 1 425 43 46 CYS HB2 H 3.135 0.020 2 426 43 46 CYS HB3 H 2.948 0.020 2 427 43 46 CYS C C 176.206 0.3 1 428 43 46 CYS CA C 61.132 0.3 1 429 43 46 CYS CB C 30.339 0.3 1 430 43 46 CYS N N 125.607 0.3 1 431 44 47 LEU H H 8.707 0.020 1 432 44 47 LEU HA H 4.628 0.020 1 433 44 47 LEU HB2 H 1.729 0.020 2 434 44 47 LEU HB3 H 1.443 0.020 2 435 44 47 LEU HD1 H 0.784 0.020 1 436 44 47 LEU HD2 H 0.784 0.020 1 437 44 47 LEU C C 176.548 0.3 1 438 44 47 LEU CA C 54.130 0.3 1 439 44 47 LEU CB C 42.627 0.3 1 440 44 47 LEU CG C 26.761 0.3 1 441 44 47 LEU CD1 C 23.183 0.3 1 442 44 47 LEU CD2 C 22.717 0.3 1 443 44 47 LEU N N 126.607 0.3 1 444 45 48 GLN H H 8.760 0.020 1 445 45 48 GLN HA H 3.881 0.020 1 446 45 48 GLN HB2 H 1.530 0.020 2 447 45 48 GLN HB3 H 1.356 0.020 2 448 45 48 GLN HG2 H 2.190 0.020 1 449 45 48 GLN HG3 H 2.190 0.020 1 450 45 48 GLN C C 176.730 0.3 1 451 45 48 GLN CA C 56.851 0.3 1 452 45 48 GLN CB C 26.761 0.3 1 453 45 48 GLN CG C 29.716 0.3 1 454 45 48 GLN N N 124.669 0.3 1 455 46 49 VAL H H 8.222 0.020 1 456 46 49 VAL HA H 3.595 0.020 1 457 46 49 VAL HB H 1.817 0.020 1 458 46 49 VAL HG1 H 0.884 0.020 1 459 46 49 VAL HG2 H 0.884 0.020 1 460 46 49 VAL C C 176.388 0.3 1 461 46 49 VAL CA C 65.114 0.3 1 462 46 49 VAL CB C 31.428 0.3 1 463 46 49 VAL CG1 C 21.550 0.3 1 464 46 49 VAL CG2 C 20.305 0.3 1 465 46 49 VAL N N 128.669 0.3 1 466 47 50 ALA H H 8.849 0.020 1 467 47 50 ALA HA H 3.881 0.020 1 468 47 50 ALA HB H 1.443 0.020 1 469 47 50 ALA C C 175.521 0.3 1 470 47 50 ALA CA C 53.566 0.3 1 471 47 50 ALA CB C 17.428 0.3 1 472 47 50 ALA N N 123.982 0.3 1 473 48 51 CYS H H 8.150 0.020 1 474 48 51 CYS HA H 4.928 0.020 1 475 48 51 CYS HB2 H 3.224 0.020 2 476 48 51 CYS HB3 H 2.379 0.020 2 477 48 51 CYS C C 174.837 0.3 1 478 48 51 CYS CA C 56.353 0.3 1 479 48 51 CYS CB C 30.883 0.3 1 480 48 51 CYS N N 124.421 0.3 1 481 49 52 PRO HA H 4.814 0.020 1 482 49 52 PRO HB2 H 2.190 0.020 2 483 49 52 PRO HB3 H 2.003 0.020 2 484 49 52 PRO HD2 H 4.068 0.020 1 485 49 52 PRO HD3 H 4.068 0.020 1 486 49 52 PRO C C 176.890 0.3 1 487 49 52 PRO CA C 62.625 0.3 1 488 49 52 PRO CB C 32.050 0.3 1 489 49 52 PRO CG C 25.594 0.3 1 490 49 52 PRO CD C 50.250 0.3 1 491 50 53 TYR H H 8.362 0.020 1 492 50 53 TYR HA H 3.971 0.020 1 493 50 53 TYR HB2 H 2.578 0.020 2 494 50 53 TYR HB3 H 2.003 0.020 2 495 50 53 TYR C C 174.472 0.3 1 496 50 53 TYR CA C 62.625 0.3 1 497 50 53 TYR CB C 40.294 0.3 1 498 50 53 TYR N N 124.233 0.3 1 499 51 54 VAL H H 5.384 0.020 1 500 51 54 VAL HA H 4.628 0.020 1 501 51 54 VAL HB H 1.630 0.020 1 502 51 54 VAL HG1 H 0.884 0.020 2 503 51 54 VAL HG2 H 0.511 0.020 2 504 51 54 VAL C C 173.286 0.3 1 505 51 54 VAL CA C 61.065 0.3 1 506 51 54 VAL CB C 35.005 0.3 1 507 51 54 VAL CG1 C 22.094 0.3 1 508 51 54 VAL CG2 C 21.550 0.3 1 509 51 54 VAL N N 128.732 0.3 1 510 52 55 GLY H H 9.023 0.020 1 511 52 55 GLY HA2 H 6.033 0.020 2 512 52 55 GLY HA3 H 3.508 0.020 2 513 52 55 GLY C C 172.260 0.3 1 514 52 55 GLY CA C 44.340 0.3 1 515 52 55 GLY N N 111.668 0.3 1 516 53 56 CYS H H 8.970 0.020 1 517 53 56 CYS HA H 5.001 0.020 1 518 53 56 CYS HB2 H 3.322 0.020 2 519 53 56 CYS HB3 H 2.849 0.020 2 520 53 56 CYS C C 174.837 0.3 1 521 53 56 CYS CA C 57.349 0.3 1 522 53 56 CYS CB C 32.050 0.3 1 523 53 56 CYS N N 117.856 0.3 1 524 54 57 GLY H H 9.070 0.020 1 525 54 57 GLY HA2 H 4.914 0.020 2 526 54 57 GLY HA3 H 4.068 0.020 2 527 54 57 GLY C C 176.548 0.3 1 528 54 57 GLY CA C 44.108 0.3 1 529 54 57 GLY N N 106.666 0.3 1 530 55 58 GLU H H 8.748 0.020 1 531 55 58 GLU HA H 3.794 0.020 1 532 55 58 GLU HB2 H 1.916 0.020 1 533 55 58 GLU HB3 H 1.916 0.020 1 534 55 58 GLU HG2 H 2.103 0.020 1 535 55 58 GLU HG3 H 2.103 0.020 1 536 55 58 GLU C C 176.388 0.3 1 537 55 58 GLU CA C 58.610 0.3 1 538 55 58 GLU CB C 29.094 0.3 1 539 55 58 GLU CG C 35.005 0.3 1 540 55 58 GLU N N 120.482 0.3 1 541 56 59 SER H H 8.450 0.020 1 542 56 59 SER HA H 4.167 0.020 1 543 56 59 SER HB2 H 3.583 0.020 2 544 56 59 SER HB3 H 3.521 0.020 2 545 56 59 SER C C 173.468 0.3 1 546 56 59 SER CA C 60.103 0.3 1 547 56 59 SER CB C 62.538 0.3 1 548 56 59 SER N N 114.481 0.3 1 549 57 60 PHE H H 7.765 0.020 1 550 57 60 PHE HA H 4.727 0.020 1 551 57 60 PHE HB2 H 3.508 0.020 2 552 57 60 PHE HB3 H 2.948 0.020 2 553 57 60 PHE C C 173.970 0.3 1 554 57 60 PHE CA C 57.847 0.3 1 555 57 60 PHE CB C 39.672 0.3 1 556 57 60 PHE N N 121.232 0.3 1 557 58 61 ALA H H 8.193 0.020 1 558 58 61 ALA HA H 4.254 0.020 1 559 58 61 ALA HB H 0.697 0.020 1 560 58 61 ALA C C 175.179 0.3 1 561 58 61 ALA CA C 51.343 0.3 1 562 58 61 ALA CB C 19.139 0.3 1 563 58 61 ALA N N 126.857 0.3 1 564 59 62 ASP H H 7.988 0.020 1 565 59 62 ASP HA H 4.242 0.020 1 566 59 62 ASP HB2 H 3.222 0.020 2 567 59 62 ASP HB3 H 1.817 0.020 2 568 59 62 ASP C C 176.206 0.3 1 569 59 62 ASP CA C 53.400 0.3 1 570 59 62 ASP CB C 39.127 0.3 1 571 59 62 ASP N N 120.169 0.3 1 572 60 63 HIS H H 8.469 0.020 1 573 60 63 HIS HA H 4.254 0.020 1 574 60 63 HIS HB2 H 3.981 0.020 2 575 60 63 HIS HB3 H 3.695 0.020 2 576 60 63 HIS C C 178.281 0.3 1 577 60 63 HIS CA C 62.625 0.3 1 578 60 63 HIS CB C 29.094 0.3 1 579 60 63 HIS N N 118.419 0.3 1 580 61 64 SER H H 9.649 0.020 1 581 61 64 SER HA H 4.354 0.020 1 582 61 64 SER HB2 H 3.695 0.020 1 583 61 64 SER HB3 H 3.695 0.020 1 584 61 64 SER C C 177.072 0.3 1 585 61 64 SER CA C 61.862 0.3 1 586 61 64 SER CB C 62.538 0.3 1 587 61 64 SER N N 114.544 0.3 1 588 62 65 THR H H 7.256 0.020 1 589 62 65 THR HA H 3.794 0.020 1 590 62 65 THR HB H 3.409 0.020 1 591 62 65 THR HG2 H 0.971 0.020 1 592 62 65 THR C C 175.521 0.3 1 593 62 65 THR CA C 66.109 0.3 1 594 62 65 THR CB C 67.205 0.3 1 595 62 65 THR CG2 C 21.550 0.3 1 596 62 65 THR N N 122.107 0.3 1 597 63 66 ILE H H 7.672 0.020 1 598 63 66 ILE HA H 3.508 0.020 1 599 63 66 ILE HB H 1.729 0.020 1 600 63 66 ILE HG2 H 0.884 0.020 1 601 63 66 ILE HD1 H 0.884 0.020 1 602 63 66 ILE C C 178.623 0.3 1 603 63 66 ILE CA C 65.114 0.3 1 604 63 66 ILE CB C 37.961 0.3 1 605 63 66 ILE CG1 C 28.550 0.3 1 606 63 66 ILE CG2 C 16.805 0.3 1 607 63 66 ILE CD1 C 12.683 0.3 1 608 63 66 ILE N N 121.481 0.3 1 609 64 67 HIS H H 8.251 0.020 1 610 64 67 HIS HA H 3.794 0.020 1 611 64 67 HIS HB2 H 3.035 0.020 2 612 64 67 HIS HB3 H 2.289 0.020 2 613 64 67 HIS C C 175.704 0.3 1 614 64 67 HIS CA C 59.605 0.3 1 615 64 67 HIS CB C 28.550 0.3 1 616 64 67 HIS N N 119.106 0.3 1 617 65 68 ALA H H 7.725 0.020 1 618 65 68 ALA HA H 3.794 0.020 1 619 65 68 ALA HB H 0.884 0.020 1 620 65 68 ALA C C 182.045 0.3 1 621 65 68 ALA CA C 55.856 0.3 1 622 65 68 ALA CB C 19.761 0.3 1 623 65 68 ALA N N 120.856 0.3 1 624 66 69 GLN H H 7.988 0.020 1 625 66 69 GLN HA H 3.794 0.020 1 626 66 69 GLN HB2 H 1.817 0.020 1 627 66 69 GLN HB3 H 1.817 0.020 1 628 66 69 GLN HG2 H 2.289 0.020 2 629 66 69 GLN HG3 H 2.103 0.020 2 630 66 69 GLN C C 177.939 0.3 1 631 66 69 GLN CA C 57.648 0.3 1 632 66 69 GLN CB C 27.928 0.3 1 633 66 69 GLN CG C 33.216 0.3 1 634 66 69 GLN N N 114.548 0.3 1 635 67 70 ALA H H 8.105 0.020 1 636 67 70 ALA HA H 3.894 0.020 1 637 67 70 ALA HB H 1.257 0.020 1 638 67 70 ALA C C 179.992 0.3 1 639 67 70 ALA CA C 54.595 0.3 1 640 67 70 ALA CB C 18.594 0.3 1 641 67 70 ALA N N 121.294 0.3 1 642 68 71 LYS H H 7.724 0.020 1 643 68 71 LYS HA H 3.794 0.020 1 644 68 71 LYS HB2 H 0.137 0.020 1 645 68 71 LYS HB3 H 0.137 0.020 1 646 68 71 LYS C C 175.521 0.3 1 647 68 71 LYS CA C 53.599 0.3 1 648 68 71 LYS CB C 29.094 0.3 1 649 68 71 LYS CG C 24.428 0.3 1 650 68 71 LYS CD C 27.383 0.3 1 651 68 71 LYS CE C 41.461 0.3 1 652 68 71 LYS N N 112.105 0.3 1 653 69 72 LYS H H 7.221 0.020 1 654 69 72 LYS HA H 3.695 0.020 1 655 69 72 LYS HB2 H 2.003 0.020 2 656 69 72 LYS HB3 H 1.729 0.020 2 657 69 72 LYS HG2 H 1.170 0.020 1 658 69 72 LYS HG3 H 1.170 0.020 1 659 69 72 LYS HD2 H 1.543 0.020 1 660 69 72 LYS HD3 H 1.543 0.020 1 661 69 72 LYS HE2 H 2.886 0.020 1 662 69 72 LYS HE3 H 2.886 0.020 1 663 69 72 LYS C C 175.863 0.3 1 664 69 72 LYS CA C 56.619 0.3 1 665 69 72 LYS CB C 27.928 0.3 1 666 69 72 LYS CG C 24.428 0.3 1 667 69 72 LYS CD C 24.428 0.3 1 668 69 72 LYS CE C 42.005 0.3 1 669 69 72 LYS N N 116.106 0.3 1 670 70 73 HIS H H 7.356 0.020 1 671 70 73 HIS HA H 4.814 0.020 1 672 70 73 HIS HB2 H 3.309 0.020 2 673 70 73 HIS HB3 H 2.662 0.020 2 674 70 73 HIS C C 174.997 0.3 1 675 70 73 HIS CA C 52.372 0.3 1 676 70 73 HIS CB C 32.672 0.3 1 677 70 73 HIS N N 119.669 0.3 1 678 71 74 ASN H H 8.596 0.020 1 679 71 74 ASN HA H 4.553 0.020 1 680 71 74 ASN HB2 H 2.849 0.020 2 681 71 74 ASN HB3 H 2.476 0.020 2 682 71 74 ASN C C 173.628 0.3 1 683 71 74 ASN CA C 56.619 0.3 1 684 71 74 ASN CB C 40.294 0.3 1 685 71 74 ASN N N 119.732 0.3 1 686 72 75 LEU H H 9.063 0.020 1 687 72 75 LEU HA H 5.573 0.020 1 688 72 75 LEU HB2 H 1.729 0.020 2 689 72 75 LEU HB3 H 1.356 0.020 2 690 72 75 LEU HD1 H 0.884 0.020 1 691 72 75 LEU HD2 H 0.884 0.020 1 692 72 75 LEU C C 175.704 0.3 1 693 72 75 LEU CA C 53.632 0.3 1 694 72 75 LEU CB C 45.427 0.3 1 695 72 75 LEU CG C 28.550 0.3 1 696 72 75 LEU CD1 C 25.594 0.3 1 697 72 75 LEU CD2 C 25.594 0.3 1 698 72 75 LEU N N 121.107 0.3 1 699 73 76 THR H H 8.660 0.020 1 700 73 76 THR HA H 5.473 0.020 1 701 73 76 THR HB H 4.441 0.020 1 702 73 76 THR HG2 H 1.356 0.020 1 703 73 76 THR C C 171.735 0.3 1 704 73 76 THR CA C 59.108 0.3 1 705 73 76 THR CB C 71.327 0.3 1 706 73 76 THR CG2 C 23.261 0.3 1 707 73 76 THR N N 115.357 0.3 1 708 74 77 VAL H H 8.842 0.020 1 709 74 77 VAL HA H 5.386 0.020 1 710 74 77 VAL HB H 1.991 0.020 1 711 74 77 VAL HG1 H 0.983 0.020 2 712 74 77 VAL HG2 H 0.697 0.020 2 713 74 77 VAL C C 171.735 0.3 1 714 74 77 VAL CA C 57.847 0.3 1 715 74 77 VAL CB C 35.550 0.3 1 716 74 77 VAL CG1 C 21.550 0.3 1 717 74 77 VAL CG2 C 20.305 0.3 1 718 74 77 VAL N N 120.482 0.3 1 719 75 78 ASN H H 8.268 0.020 1 720 75 78 ASN HA H 3.508 0.020 1 721 75 78 ASN HB2 H 2.190 0.020 2 722 75 78 ASN HB3 H 0.224 0.020 2 723 75 78 ASN C C 176.525 0.3 1 724 75 78 ASN CA C 52.869 0.3 1 725 75 78 ASN CB C 37.339 0.3 1 726 75 78 ASN N N 130.108 0.3 1 727 76 79 LEU H H 8.883 0.020 1 728 76 79 LEU HA H 3.595 0.020 1 729 76 79 LEU HB2 H 1.630 0.020 2 730 76 79 LEU HB3 H 1.257 0.020 2 731 76 79 LEU HG H 1.530 0.020 1 732 76 79 LEU HD1 H 0.784 0.020 2 733 76 79 LEU HD2 H 0.598 0.020 2 734 76 79 LEU C C 174.997 0.3 1 735 76 79 LEU CA C 55.623 0.3 1 736 76 79 LEU CB C 40.839 0.3 1 737 76 79 LEU CG C 26.217 0.3 1 738 76 79 LEU CD1 C 23.261 0.3 1 739 76 79 LEU CD2 C 22.794 0.3 1 740 76 79 LEU N N 126.795 0.3 1 741 77 80 THR H H 8.936 0.020 1 742 77 80 THR HA H 4.068 0.020 1 743 77 80 THR HB H 4.068 0.020 1 744 77 80 THR HG2 H 1.170 0.020 1 745 77 80 THR C C 174.837 0.3 1 746 77 80 THR CA C 64.881 0.3 1 747 77 80 THR CB C 69.538 0.3 1 748 77 80 THR CG2 C 21.550 0.3 1 749 77 80 THR N N 114.794 0.3 1 750 78 81 THR H H 7.754 0.020 1 751 78 81 THR HA H 4.167 0.020 1 752 78 81 THR HB H 3.981 0.020 1 753 78 81 THR HG2 H 0.971 0.020 1 754 78 81 THR C C 174.997 0.3 1 755 78 81 THR CA C 61.596 0.3 1 756 78 81 THR CB C 70.160 0.3 1 757 78 81 THR CG2 C 20.928 0.3 1 758 78 81 THR N N 109.855 0.3 1 759 79 82 PHE H H 8.093 0.020 1 760 79 82 PHE HA H 4.068 0.020 1 761 79 82 PHE HB2 H 3.222 0.020 2 762 79 82 PHE HB3 H 3.123 0.020 2 763 79 82 PHE C C 173.811 0.3 1 764 79 82 PHE CA C 59.108 0.3 1 765 79 82 PHE CB C 35.005 0.3 1 766 79 82 PHE N N 117.729 0.3 1 767 80 83 ARG H H 7.093 0.020 1 768 80 83 ARG HA H 4.441 0.020 1 769 80 83 ARG HB2 H 1.916 0.020 2 770 80 83 ARG HB3 H 1.443 0.020 2 771 80 83 ARG HG2 H 1.630 0.020 1 772 80 83 ARG HG3 H 1.630 0.020 1 773 80 83 ARG HD2 H 3.210 0.020 1 774 80 83 ARG HD3 H 3.210 0.020 1 775 80 83 ARG C C 174.997 0.3 1 776 80 83 ARG CA C 55.856 0.3 1 777 80 83 ARG CB C 31.505 0.3 1 778 80 83 ARG CG C 27.383 0.3 1 779 80 83 ARG CD C 43.172 0.3 1 780 80 83 ARG N N 116.669 0.3 1 781 81 84 LEU H H 8.907 0.020 1 782 81 84 LEU HA H 5.386 0.020 1 783 81 84 LEU HB2 H 1.817 0.020 2 784 81 84 LEU HB3 H 1.356 0.020 2 785 81 84 LEU HG H 1.630 0.020 1 786 81 84 LEU HD1 H 0.884 0.020 2 787 81 84 LEU HD2 H 0.697 0.020 2 788 81 84 LEU C C 176.730 0.3 1 789 81 84 LEU CA C 55.623 0.3 1 790 81 84 LEU CB C 44.961 0.3 1 791 81 84 LEU CG C 29.716 0.3 1 792 81 84 LEU CD1 C 26.761 0.3 1 793 81 84 LEU CD2 C 25.050 0.3 1 794 81 84 LEU N N 124.291 0.3 1 795 82 85 TRP H H 9.017 0.020 1 796 82 85 TRP HA H 4.628 0.020 1 797 82 85 TRP HB2 H 2.762 0.020 2 798 82 85 TRP HB3 H 2.575 0.020 2 799 82 85 TRP C C 172.419 0.3 1 800 82 85 TRP CA C 56.121 0.3 1 801 82 85 TRP CB C 33.216 0.3 1 802 82 85 TRP N N 122.418 0.3 1 803 83 86 CYS H H 6.981 0.020 1 804 83 86 CYS HA H 5.200 0.020 1 805 83 86 CYS HB2 H 2.476 0.020 1 806 83 86 CYS HB3 H 2.476 0.020 1 807 83 86 CYS C C 177.232 0.3 1 808 83 86 CYS CA C 56.121 0.3 1 809 83 86 CYS CB C 31.505 0.3 1 810 83 86 CYS N N 125.295 0.3 1 811 84 87 TYR H H 10.010 0.020 1 812 84 87 TYR HA H 4.068 0.020 1 813 84 87 TYR HB2 H 3.123 0.020 2 814 84 87 TYR HB3 H 2.849 0.020 2 815 84 87 TYR C C 176.205 0.3 1 816 84 87 TYR CA C 61.862 0.3 1 817 84 87 TYR CB C 39.127 0.3 1 818 84 87 TYR N N 125.794 0.3 1 819 85 88 ALA H H 8.264 0.020 1 820 85 88 ALA HA H 4.167 0.020 1 821 85 88 ALA HB H 0.598 0.020 1 822 85 88 ALA C C 179.650 0.3 1 823 85 88 ALA CA C 53.865 0.3 1 824 85 88 ALA CB C 17.972 0.3 1 825 85 88 ALA N N 124.296 0.3 1 826 86 89 CYS H H 9.819 0.020 1 827 86 89 CYS HA H 3.881 0.020 1 828 86 89 CYS HB2 H 2.662 0.020 2 829 86 89 CYS HB3 H 2.376 0.020 2 830 86 89 CYS C C 174.997 0.3 1 831 86 89 CYS CA C 62.625 0.3 1 832 86 89 CYS CB C 29.716 0.3 1 833 86 89 CYS N N 123.356 0.3 1 834 87 90 GLU H H 7.783 0.020 1 835 87 90 GLU HA H 3.409 0.020 1 836 87 90 GLU HB2 H 2.090 0.020 2 837 87 90 GLU HB3 H 2.016 0.020 2 838 87 90 GLU C C 174.312 0.3 1 839 87 90 GLU CA C 56.387 0.3 1 840 87 90 GLU CB C 26.217 0.3 1 841 87 90 GLU CG C 36.716 0.3 1 842 87 90 GLU N N 116.419 0.3 1 843 88 91 LYS H H 6.385 0.020 1 844 88 91 LYS HA H 3.794 0.020 1 845 88 91 LYS HB2 H 1.543 0.020 2 846 88 91 LYS HB3 H 1.356 0.020 2 847 88 91 LYS HG2 H 0.884 0.020 2 848 88 91 LYS HG3 H 0.797 0.020 2 849 88 91 LYS HE2 H 2.849 0.020 1 850 88 91 LYS HE3 H 2.849 0.020 1 851 88 91 LYS C C 172.419 0.3 1 852 88 91 LYS CA C 54.329 0.3 1 853 88 91 LYS CB C 35.005 0.3 1 854 88 91 LYS CG C 22.094 0.3 1 855 88 91 LYS CD C 29.639 0.3 1 856 88 91 LYS CE C 42.005 0.3 1 857 88 91 LYS N N 113.481 0.3 1 858 89 92 GLU H H 7.929 0.020 1 859 89 92 GLU HA H 4.540 0.020 1 860 89 92 GLU HB2 H 2.003 0.020 2 861 89 92 GLU HB3 H 1.729 0.020 2 862 89 92 GLU HG2 H 2.849 0.020 1 863 89 92 GLU HG3 H 2.849 0.020 1 864 89 92 GLU C C 175.863 0.3 1 865 89 92 GLU CA C 55.623 0.3 1 866 89 92 GLU CB C 29.094 0.3 1 867 89 92 GLU CG C 35.550 0.3 1 868 89 92 GLU N N 120.355 0.3 1 869 90 93 VAL H H 6.866 0.020 1 870 90 93 VAL HA H 4.366 0.020 1 871 90 93 VAL HB H 2.003 0.020 1 872 90 93 VAL HG1 H 0.797 0.020 2 873 90 93 VAL HG2 H 0.598 0.020 2 874 90 93 VAL C C 172.944 0.3 1 875 90 93 VAL CA C 59.108 0.3 1 876 90 93 VAL CB C 34.383 0.3 1 877 90 93 VAL CG1 C 21.550 0.3 1 878 90 93 VAL CG2 C 19.761 0.3 1 879 90 93 VAL N N 118.732 0.3 1 880 91 94 PHE H H 8.153 0.020 1 881 91 94 PHE HA H 4.839 0.020 1 882 91 94 PHE HB2 H 3.222 0.020 2 883 91 94 PHE HB3 H 2.662 0.020 2 884 91 94 PHE C C 175.362 0.3 1 885 91 94 PHE CA C 57.117 0.3 1 886 91 94 PHE CB C 41.461 0.3 1 887 91 94 PHE N N 117.606 0.3 1 888 92 95 LEU H H 8.836 0.020 1 889 92 95 LEU HA H 4.254 0.020 1 890 92 95 LEU HB2 H 1.630 0.020 1 891 92 95 LEU HB3 H 1.630 0.020 1 892 92 95 LEU HD1 H 0.884 0.020 1 893 92 95 LEU HD2 H 0.884 0.020 1 894 92 95 LEU C C 177.939 0.3 1 895 92 95 LEU CA C 55.358 0.3 1 896 92 95 LEU CB C 42.005 0.3 1 897 92 95 LEU CG C 26.683 0.3 1 898 92 95 LEU CD1 C 25.050 0.3 1 899 92 95 LEU CD2 C 23.261 0.3 1 900 92 95 LEU N N 122.856 0.3 1 901 93 96 GLU H H 8.894 0.020 1 902 93 96 GLU HA H 4.068 0.020 1 903 93 96 GLU HB2 H 2.003 0.020 1 904 93 96 GLU HB3 H 2.003 0.020 1 905 93 96 GLU HG2 H 2.289 0.020 1 906 93 96 GLU HG3 H 2.289 0.020 1 907 93 96 GLU C C 176.890 0.3 1 908 93 96 GLU CA C 57.847 0.3 1 909 93 96 GLU CB C 29.094 0.3 1 910 93 96 GLU CG C 36.172 0.3 1 911 93 96 GLU N N 119.794 0.3 1 912 94 97 GLN H H 8.070 0.020 1 913 94 97 GLN HA H 4.254 0.020 1 914 94 97 GLN HB2 H 2.103 0.020 1 915 94 97 GLN HB3 H 2.103 0.020 1 916 94 97 GLN HG2 H 2.364 0.020 2 917 94 97 GLN HG3 H 2.289 0.020 2 918 94 97 GLN C C 175.704 0.3 1 919 94 97 GLN CA C 56.121 0.3 1 920 94 97 GLN CB C 28.550 0.3 1 921 94 97 GLN CG C 33.216 0.3 1 922 94 97 GLN N N 119.106 0.3 1 923 95 98 ARG H H 8.186 0.020 1 924 95 98 ARG HA H 4.254 0.020 1 925 95 98 ARG HB2 H 1.817 0.020 2 926 95 98 ARG HB3 H 1.729 0.020 2 927 95 98 ARG HG2 H 1.630 0.020 1 928 95 98 ARG HG3 H 1.630 0.020 1 929 95 98 ARG HD2 H 3.135 0.020 1 930 95 98 ARG HD3 H 3.135 0.020 1 931 95 98 ARG C C 176.046 0.3 1 932 95 98 ARG CA C 56.353 0.3 1 933 95 98 ARG CB C 30.339 0.3 1 934 95 98 ARG CG C 26.761 0.3 1 935 95 98 ARG CD C 43.172 0.3 1 936 95 98 ARG N N 120.982 0.3 1 937 96 99 LEU H H 8.193 0.020 1 938 96 99 LEU HA H 4.254 0.020 1 939 96 99 LEU HB2 H 1.630 0.020 2 940 96 99 LEU HB3 H 1.443 0.020 2 941 96 99 LEU HD1 H 0.784 0.020 1 942 96 99 LEU HD2 H 0.784 0.020 1 943 96 99 LEU C C 176.388 0.3 1 944 96 99 LEU CA C 54.860 0.3 1 945 96 99 LEU CB C 42.005 0.3 1 946 96 99 LEU CG C 26.761 0.3 1 947 96 99 LEU CD1 C 24.428 0.3 1 948 96 99 LEU CD2 C 23.261 0.3 1 949 96 99 LEU N N 123.107 0.3 1 950 97 100 ALA H H 8.081 0.020 1 951 97 100 ALA HA H 4.254 0.020 1 952 97 100 ALA HB H 1.257 0.020 1 953 97 100 ALA C C 176.388 0.3 1 954 97 100 ALA CA C 51.874 0.3 1 955 97 100 ALA CB C 19.139 0.3 1 956 97 100 ALA N N 124.232 0.3 1 957 98 101 ALA H H 8.134 0.020 1 958 98 101 ALA HA H 4.443 0.020 1 959 98 101 ALA HB H 1.313 0.020 1 960 98 101 ALA C C 174.495 0.3 1 961 98 101 ALA CA C 50.115 0.3 1 962 98 101 ALA CB C 17.972 0.3 1 963 98 101 ALA N N 125.108 0.3 1 stop_ save_