data_19452 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of a putative thioredoxin (ECH_0218) in the reduced state from Ehrlichia chaffeensis, the etiological agent responsible for human monocytic ehrlichiosis. Seattle Structural Genomics Center for Infectious Disease target EhchA.00546.a ; _BMRB_accession_number 19452 _BMRB_flat_file_name bmr19452.str _Entry_type original _Submission_date 2013-08-26 _Accession_date 2013-08-26 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 512 "13C chemical shifts" 410 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-26 original BMRB . stop_ _Original_release_date 2016-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Ehrlichia chaffeensis thioredoxin ECH_0218 in the reduced state: disorder around the CXXC active site. ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Hewitt Stephen N. . 3 'Van Voorhis' Wesley C. . 4 Myler Peter J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'putative thioredoxin (ECH_0218) in the reduced state from Ehrlichia chaffeensis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative thioredoxin (ECH_0218)' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 14362.317 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MGTLEAQTQGPGSMIEQIGD SEFDNKVTSCNDNILILVDF WAPWCGPCRSLEPQLEKLAQ QYTENVKIYKINIEDNQDVA TQYGVSAIPTILMFKNGKKL SQVIGADISKIISEINNNIN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 THR 4 LEU 5 GLU 6 ALA 7 GLN 8 THR 9 GLN 10 GLY 11 PRO 12 GLY 13 SER 14 MET 15 ILE 16 GLU 17 GLN 18 ILE 19 GLY 20 ASP 21 SER 22 GLU 23 PHE 24 ASP 25 ASN 26 LYS 27 VAL 28 THR 29 SER 30 CYS 31 ASN 32 ASP 33 ASN 34 ILE 35 LEU 36 ILE 37 LEU 38 VAL 39 ASP 40 PHE 41 TRP 42 ALA 43 PRO 44 TRP 45 CYS 46 GLY 47 PRO 48 CYS 49 ARG 50 SER 51 LEU 52 GLU 53 PRO 54 GLN 55 LEU 56 GLU 57 LYS 58 LEU 59 ALA 60 GLN 61 GLN 62 TYR 63 THR 64 GLU 65 ASN 66 VAL 67 LYS 68 ILE 69 TYR 70 LYS 71 ILE 72 ASN 73 ILE 74 GLU 75 ASP 76 ASN 77 GLN 78 ASP 79 VAL 80 ALA 81 THR 82 GLN 83 TYR 84 GLY 85 VAL 86 SER 87 ALA 88 ILE 89 PRO 90 THR 91 ILE 92 LEU 93 MET 94 PHE 95 LYS 96 ASN 97 GLY 98 LYS 99 LYS 100 LEU 101 SER 102 GLN 103 VAL 104 ILE 105 GLY 106 ALA 107 ASP 108 ILE 109 SER 110 LYS 111 ILE 112 ILE 113 SER 114 GLU 115 ILE 116 ASN 117 ASN 118 ASN 119 ILE 120 ASN 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 _Strain _Gene_mnemonic $entity a-proteobacteria 205920 Bacteria Proteobacteria Ehrlichia chaffeensis Arkansas ECH_0218 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL21(DE3)-R3-pRARE2 AVA0421 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 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity 1 mM '[U-99% 13C; U-99% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity 1 mM '[U-99% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_deuterium_exchange_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCDHD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _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' 0.12 0.1 M pH 7.0 0.1 pH pressure 1 . atm temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D C(CO)NH' '3D HNCO' 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 'putative thioredoxin (ECH_0218)' _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 9 1 MET C C 176.7 0.2 1 2 9 1 MET CA C 55.8 0.2 1 3 9 1 MET CB C 32.1 0.2 1 4 10 2 GLY H H 8.48 0.02 1 5 10 2 GLY C C 174.4 0.2 1 6 10 2 GLY CA C 45.6 0.2 1 7 10 2 GLY N N 109.9 0.2 1 8 11 3 THR H H 8.09 0.02 1 9 11 3 THR C C 174.9 0.2 1 10 11 3 THR CA C 62.4 0.2 1 11 11 3 THR CB C 70.0 0.2 1 12 11 3 THR CG2 C 21.7 0.2 1 13 11 3 THR N N 113.7 0.2 1 14 12 4 LEU H H 8.40 0.02 1 15 12 4 LEU C C 177.6 0.2 1 16 12 4 LEU CA C 55.7 0.2 1 17 12 4 LEU CB C 42.3 0.2 1 18 12 4 LEU CD1 C 24.9 0.2 1 19 12 4 LEU CD2 C 23.8 0.2 1 20 12 4 LEU N N 124.1 0.2 1 21 13 5 GLU H H 8.43 0.02 1 22 13 5 GLU C C 176.5 0.2 1 23 13 5 GLU CA C 57.0 0.2 1 24 13 5 GLU CB C 29.9 0.2 1 25 13 5 GLU CG C 36.4 0.2 1 26 13 5 GLU N N 121.6 0.2 1 27 14 6 ALA H H 8.33 0.02 1 28 14 6 ALA C C 177.9 0.2 1 29 14 6 ALA CA C 52.9 0.2 1 30 14 6 ALA CB C 19.2 0.2 1 31 14 6 ALA N N 124.5 0.2 1 32 15 7 GLN H H 8.40 0.02 1 33 15 7 GLN C C 176.4 0.2 1 34 15 7 GLN CA C 56.0 0.2 1 35 15 7 GLN CB C 29.2 0.2 1 36 15 7 GLN CG C 34.0 0.2 1 37 15 7 GLN N N 119.2 0.2 1 38 16 8 THR H H 8.21 0.02 1 39 16 8 THR C C 174.5 0.2 1 40 16 8 THR CA C 62.3 0.2 1 41 16 8 THR CB C 70.0 0.2 1 42 16 8 THR CG2 C 21.6 0.2 1 43 16 8 THR N N 115.1 0.2 1 44 17 9 GLN H H 8.47 0.02 1 45 17 9 GLN C C 176.1 0.2 1 46 17 9 GLN CA C 55.9 0.2 1 47 17 9 GLN CB C 29.5 0.2 1 48 17 9 GLN CG C 33.9 0.2 1 49 17 9 GLN N N 122.3 0.2 1 50 18 10 GLY H H 8.36 0.02 1 51 18 10 GLY HA2 H 4.17 0.02 2 52 18 10 GLY HA3 H 4.05 0.02 2 53 18 10 GLY CA C 44.4 0.2 1 54 18 10 GLY N N 110.3 0.2 1 55 19 11 PRO HA H 4.44 0.02 1 56 19 11 PRO HB2 H 1.98 0.02 2 57 19 11 PRO HB3 H 2.28 0.02 2 58 19 11 PRO HG2 H 2.03 0.02 2 59 19 11 PRO HG3 H 2.03 0.02 2 60 19 11 PRO HD2 H 3.64 0.02 2 61 19 11 PRO HD3 H 3.64 0.02 2 62 19 11 PRO C C 177.8 0.2 1 63 19 11 PRO CA C 63.3 0.2 1 64 19 11 PRO CB C 32.0 0.2 1 65 19 11 PRO CG C 27.0 0.2 1 66 19 11 PRO CD C 49.6 0.2 1 67 20 12 GLY H H 8.60 0.02 1 68 20 12 GLY HA2 H 3.93 0.02 2 69 20 12 GLY HA3 H 3.93 0.02 2 70 20 12 GLY CA C 44.9 0.2 1 71 20 12 GLY N N 109.6 0.2 1 72 21 13 SER H H 8.13 0.02 1 73 21 13 SER HA H 4.51 0.02 1 74 21 13 SER HB2 H 3.90 0.02 2 75 21 13 SER HB3 H 3.71 0.02 2 76 21 13 SER C C 175.3 0.2 1 77 21 13 SER CA C 57.8 0.2 1 78 21 13 SER CB C 62.3 0.2 1 79 21 13 SER N N 114.7 0.2 1 80 22 14 MET H H 9.43 0.02 1 81 22 14 MET HA H 4.47 0.02 1 82 22 14 MET CA C 55.7 0.2 1 83 22 14 MET CB C 32.7 0.2 1 84 22 14 MET N N 124.3 0.2 1 85 23 15 ILE H H 8.52 0.02 1 86 23 15 ILE HA H 4.01 0.02 1 87 23 15 ILE HB H 1.59 0.02 1 88 23 15 ILE HG12 H 1.37 0.02 2 89 23 15 ILE HG13 H 0.77 0.02 2 90 23 15 ILE HG2 H 0.54 0.02 1 91 23 15 ILE HD1 H 0.59 0.02 1 92 23 15 ILE C C 175.3 0.2 1 93 23 15 ILE CA C 60.7 0.2 1 94 23 15 ILE CB C 37.5 0.2 1 95 23 15 ILE CG1 C 27.2 0.2 1 96 23 15 ILE CG2 C 16.9 0.2 1 97 23 15 ILE CD1 C 13.1 0.2 1 98 23 15 ILE N N 122.6 0.2 1 99 24 16 GLU H H 8.22 0.02 1 100 24 16 GLU HA H 4.37 0.02 1 101 24 16 GLU HB2 H 2.10 0.02 2 102 24 16 GLU HB3 H 2.10 0.02 2 103 24 16 GLU HG2 H 2.41 0.02 2 104 24 16 GLU HG3 H 2.25 0.02 2 105 24 16 GLU C C 175.5 0.2 1 106 24 16 GLU CA C 56.1 0.2 1 107 24 16 GLU CB C 31.4 0.2 1 108 24 16 GLU CG C 36.2 0.2 1 109 24 16 GLU N N 129.3 0.2 1 110 25 17 GLN H H 8.81 0.02 1 111 25 17 GLN HA H 5.12 0.02 1 112 25 17 GLN HB2 H 2.14 0.02 2 113 25 17 GLN HB3 H 2.04 0.02 2 114 25 17 GLN HG2 H 2.56 0.02 2 115 25 17 GLN HG3 H 2.31 0.02 2 116 25 17 GLN C C 176.0 0.2 1 117 25 17 GLN CA C 55.2 0.2 1 118 25 17 GLN CB C 30.4 0.2 1 119 25 17 GLN CG C 34.9 0.2 1 120 25 17 GLN N N 124.5 0.2 1 121 26 18 ILE H H 8.84 0.02 1 122 26 18 ILE HB H 1.73 0.02 1 123 26 18 ILE HG12 H 1.25 0.02 2 124 26 18 ILE HG13 H 0.76 0.02 2 125 26 18 ILE HG2 H 0.56 0.02 1 126 26 18 ILE HD1 H 0.21 0.02 1 127 26 18 ILE C C 174.4 0.2 1 128 26 18 ILE CA C 59.6 0.2 1 129 26 18 ILE CB C 42.8 0.2 1 130 26 18 ILE CG1 C 25.4 0.2 1 131 26 18 ILE CG2 C 18.1 0.2 1 132 26 18 ILE CD1 C 13.8 0.2 1 133 26 18 ILE N N 118.7 0.2 1 134 27 19 GLY H H 8.18 0.02 1 135 27 19 GLY HA2 H 4.58 0.02 2 136 27 19 GLY HA3 H 3.86 0.02 2 137 27 19 GLY C C 174.8 0.2 1 138 27 19 GLY CA C 43.1 0.2 1 139 27 19 GLY N N 107.3 0.2 1 140 28 20 ASP H H 8.09 0.02 1 141 28 20 ASP HA H 4.59 0.02 1 142 28 20 ASP HB2 H 2.96 0.02 2 143 28 20 ASP HB3 H 2.59 0.02 2 144 28 20 ASP C C 179.9 0.2 1 145 28 20 ASP CA C 58.0 0.2 1 146 28 20 ASP CB C 42.1 0.2 1 147 28 20 ASP N N 119.1 0.2 1 148 29 21 SER H H 8.75 0.02 1 149 29 21 SER HA H 4.32 0.02 1 150 29 21 SER HB2 H 4.02 0.02 2 151 29 21 SER HB3 H 3.97 0.02 2 152 29 21 SER CA C 60.7 0.2 1 153 29 21 SER CB C 62.5 0.2 1 154 29 21 SER N N 112.0 0.2 1 155 30 22 GLU H H 7.66 0.02 1 156 30 22 GLU HA H 4.58 0.02 1 157 30 22 GLU HB2 H 2.14 0.02 2 158 30 22 GLU HB3 H 2.04 0.02 2 159 30 22 GLU HG2 H 2.27 0.02 2 160 30 22 GLU HG3 H 2.19 0.02 2 161 30 22 GLU C C 176.0 0.2 1 162 30 22 GLU CA C 56.2 0.2 1 163 30 22 GLU CB C 31.6 0.2 1 164 30 22 GLU CG C 37.1 0.2 1 165 30 22 GLU N N 119.0 0.2 1 166 31 23 PHE H H 7.49 0.02 1 167 31 23 PHE HA H 3.57 0.02 1 168 31 23 PHE HB2 H 3.07 0.02 2 169 31 23 PHE HB3 H 3.02 0.02 2 170 31 23 PHE HD1 H 6.96 0.02 3 171 31 23 PHE HD2 H 6.96 0.02 3 172 31 23 PHE HE1 H 6.96 0.02 3 173 31 23 PHE HE2 H 6.96 0.02 3 174 31 23 PHE C C 176.5 0.2 1 175 31 23 PHE CA C 63.1 0.2 1 176 31 23 PHE CB C 40.7 0.2 1 177 31 23 PHE CD1 C 132.0 0.2 3 178 31 23 PHE CD2 C 132.0 0.2 3 179 31 23 PHE CE1 C 131.1 0.2 3 180 31 23 PHE CE2 C 131.1 0.2 3 181 31 23 PHE N N 120.9 0.2 1 182 32 24 ASP H H 8.90 0.02 1 183 32 24 ASP HA H 4.63 0.02 1 184 32 24 ASP HB2 H 2.64 0.02 2 185 32 24 ASP HB3 H 2.64 0.02 2 186 32 24 ASP C C 178.4 0.2 1 187 32 24 ASP CA C 56.7 0.2 1 188 32 24 ASP CB C 40.2 0.2 1 189 32 24 ASP CG C 8.33 0.2 1 190 32 24 ASP N N 118.5 0.2 1 191 33 25 ASN HA H 4.20 0.02 1 192 33 25 ASN HB2 H 2.80 0.02 2 193 33 25 ASN HB3 H 2.64 0.02 2 194 33 25 ASN HD21 H 6.93 0.02 2 195 33 25 ASN HD22 H 7.78 0.02 2 196 33 25 ASN C C 176.4 0.2 1 197 33 25 ASN CA C 56.0 0.2 1 198 33 25 ASN CB C 39.0 0.2 1 199 33 25 ASN N N 117.2 0.2 1 200 33 25 ASN ND2 N 112.4 0.2 1 201 34 26 LYS H H 7.73 0.02 1 202 34 26 LYS HA H 4.00 0.02 1 203 34 26 LYS HB2 H 1.21 0.02 2 204 34 26 LYS HB3 H 1.17 0.02 2 205 34 26 LYS HG2 H 1.48 0.02 2 206 34 26 LYS HG3 H 1.34 0.02 2 207 34 26 LYS HD2 H 1.35 0.02 2 208 34 26 LYS HD3 H 1.15 0.02 2 209 34 26 LYS HE2 H 2.86 0.02 2 210 34 26 LYS HE3 H 2.86 0.02 2 211 34 26 LYS C C 175.5 0.2 1 212 34 26 LYS CA C 56.3 0.2 1 213 34 26 LYS CB C 33.0 0.2 1 214 34 26 LYS CG C 28.3 0.2 1 215 34 26 LYS CD C 25.6 0.2 1 216 34 26 LYS CE C 42.1 0.2 1 217 34 26 LYS N N 112.8 0.2 1 218 35 27 VAL H H 7.68 0.02 1 219 35 27 VAL HA H 4.04 0.02 1 220 35 27 VAL HB H 0.46 0.02 1 221 35 27 VAL HG1 H 0.01 0.02 2 222 35 27 VAL HG2 H -0.41 0.02 2 223 35 27 VAL C C 177.9 0.2 1 224 35 27 VAL CA C 63.7 0.2 1 225 35 27 VAL CB C 32.3 0.2 1 226 35 27 VAL CG1 C 20.3 0.2 2 227 35 27 VAL CG2 C 20.3 0.2 2 228 35 27 VAL N N 114.5 0.2 1 229 36 28 THR H H 7.01 0.2 1 230 36 28 THR HA H 3.71 0.02 1 231 36 28 THR HB H 4.47 0.02 1 232 36 28 THR HG2 H 1.12 0.02 1 233 36 28 THR C C 175.8 0.2 1 234 36 28 THR CA C 65.2 0.2 1 235 36 28 THR CB C 68.1 0.2 1 236 36 28 THR CG2 C 23.5 0.2 1 237 36 28 THR N N 110.0 0.2 1 238 37 29 SER H H 8.35 0.02 1 239 37 29 SER HA H 4.48 0.02 1 240 37 29 SER HB2 H 3.90 0.02 2 241 37 29 SER HB3 H 3.90 0.02 2 242 37 29 SER C C 174.2 0.2 1 243 37 29 SER CA C 58.5 0.2 1 244 37 29 SER CB C 63.3 0.2 1 245 37 29 SER N N 113.6 0.2 1 246 38 30 CYS H H 6.81 0.02 1 247 38 30 CYS HA H 4.12 0.02 1 248 38 30 CYS HB2 H 2.94 0.02 2 249 38 30 CYS HB3 H 2.60 0.02 2 250 38 30 CYS C C 174.2 0.2 1 251 38 30 CYS CA C 69.7 0.2 1 252 38 30 CYS CB C 27.8 0.2 1 253 38 30 CYS N N 120.0 0.2 1 254 39 31 ASN H H 8.76 0.02 1 255 39 31 ASN HA H 5.11 0.02 1 256 39 31 ASN HB2 H 2.80 0.02 2 257 39 31 ASN HB3 H 2.53 0.02 2 258 39 31 ASN HD21 H 6.66 0.02 2 259 39 31 ASN HD22 H 7.42 0.02 2 260 39 31 ASN C C 174.9 0.2 1 261 39 31 ASN CA C 52.4 0.2 1 262 39 31 ASN CB C 38.5 0.2 1 263 39 31 ASN N N 124.3 0.2 1 264 39 31 ASN ND2 N 111.2 0.2 1 265 40 32 ASP H H 7.72 0.2 1 266 40 32 ASP HA H 4.56 0.02 1 267 40 32 ASP HB2 H 2.96 0.02 2 268 40 32 ASP HB3 H 2.59 0.02 2 269 40 32 ASP C C 176.6 0.2 1 270 40 32 ASP CA C 53.5 0.2 1 271 40 32 ASP CB C 42.0 0.2 1 272 40 32 ASP N N 119.0 0.2 1 273 41 33 ASN H H 9.75 0.02 1 274 41 33 ASN HA H 4.17 0.02 1 275 41 33 ASN HB2 H 3.13 0.02 2 276 41 33 ASN HB3 H 3.13 0.02 2 277 41 33 ASN HD21 H 7.20 0.02 2 278 41 33 ASN HD22 H 7.48 0.02 2 279 41 33 ASN C C 173.7 0.2 1 280 41 33 ASN CA C 54.3 0.2 1 281 41 33 ASN CB C 37.8 0.2 1 282 41 33 ASN N N 115.4 0.2 1 283 41 33 ASN ND2 N 110.7 0.2 1 284 42 34 ILE H H 7.85 0.02 1 285 42 34 ILE HA H 4.02 0.02 1 286 42 34 ILE HB H 1.97 0.02 1 287 42 34 ILE HG12 H 1.32 0.02 2 288 42 34 ILE HG13 H 1.16 0.02 2 289 42 34 ILE HG2 H 0.67 0.02 1 290 42 34 ILE HD1 H 0.74 0.02 1 291 42 34 ILE C C 175.5 0.2 1 292 42 34 ILE CA C 59.4 0.2 1 293 42 34 ILE CB C 37.5 0.2 1 294 42 34 ILE CG1 C 27.3 0.2 1 295 42 34 ILE CG2 C 17.2 0.2 1 296 42 34 ILE CD1 C 10.8 0.2 1 297 42 34 ILE N N 120.7 0.2 1 298 43 35 LEU H H 8.10 0.02 1 299 43 35 LEU HA H 4.67 0.02 1 300 43 35 LEU HB2 H 2.11 0.02 2 301 43 35 LEU HB3 H 1.26 0.02 2 302 43 35 LEU HD1 H 0.83 0.02 2 303 43 35 LEU HD2 H 0.83 0.02 2 304 43 35 LEU C C 173.7 0.2 1 305 43 35 LEU CA C 54.9 0.2 1 306 43 35 LEU CB C 42.4 0.2 1 307 43 35 LEU CG C 28.1 0.2 1 308 43 35 LEU CD1 C 24.6 0.2 2 309 43 35 LEU CD2 C 24.6 0.2 2 310 43 35 LEU N N 128.4 0.2 1 311 44 36 ILE H H 9.32 0.02 1 312 44 36 ILE HA H 5.05 0.02 1 313 44 36 ILE HB H 1.81 0.02 1 314 44 36 ILE HG12 H 1.90 0.02 2 315 44 36 ILE HG13 H 0.97 0.02 2 316 44 36 ILE HG2 H 0.94 0.02 1 317 44 36 ILE HD1 H 1.16 0.02 1 318 44 36 ILE C C 175.8 0.2 1 319 44 36 ILE CA C 59.8 0.2 1 320 44 36 ILE CB C 39.9 0.2 1 321 44 36 ILE CG1 C 28.2 0.2 1 322 44 36 ILE CG2 C 18.7 0.2 1 323 44 36 ILE CD1 C 15.2 0.2 1 324 44 36 ILE N N 128.8 0.2 1 325 45 37 LEU H H 9.40 0.02 1 326 45 37 LEU HA H 5.27 0.02 1 327 45 37 LEU HB2 H 1.66 0.02 2 328 45 37 LEU HB3 H 1.45 0.02 2 329 45 37 LEU HG H 0.69 0.02 1 330 45 37 LEU C C 175.5 0.2 1 331 45 37 LEU CA C 54.0 0.2 1 332 45 37 LEU CB C 44.8 0.2 1 333 45 37 LEU CG C 25.8 0.2 1 334 45 37 LEU N N 129.6 0.2 1 335 46 38 VAL H H 9.44 0.02 1 336 46 38 VAL HA H 4.59 0.02 1 337 46 38 VAL HB H 2.17 0.02 1 338 46 38 VAL HG1 H 1.03 0.02 2 339 46 38 VAL HG2 H 1.03 0.02 2 340 46 38 VAL C C 174.0 0.2 1 341 46 38 VAL CA C 61.1 0.2 1 342 46 38 VAL CB C 33.5 0.2 1 343 46 38 VAL CG1 C 21.9 0.2 2 344 46 38 VAL CG2 C 21.9 0.2 2 345 46 38 VAL N N 120.1 0.2 1 346 47 39 ASP H H 9.24 0.02 1 347 47 39 ASP HA H 5.17 0.02 1 348 47 39 ASP HB2 H 2.95 0.02 2 349 47 39 ASP HB3 H 2.18 0.02 2 350 47 39 ASP CA C 51.9 0.2 1 351 47 39 ASP CB C 38.8 0.2 1 352 47 39 ASP N N 125.6 0.2 1 353 48 40 PHE H H 8.86 0.2 1 354 48 40 PHE N N 119.6 0.2 1 355 61 53 PRO HA H 4.41 0.02 1 356 61 53 PRO HB2 H 1.86 0.02 2 357 61 53 PRO HB3 H 2.36 0.02 2 358 61 53 PRO HG2 H 2.07 0.02 2 359 61 53 PRO HG3 H 2.07 0.02 2 360 61 53 PRO HD2 H 3.88 0.02 2 361 61 53 PRO HD3 H 3.67 0.02 2 362 61 53 PRO CA C 65.5 0.2 1 363 61 53 PRO CB C 30.8 0.2 1 364 61 53 PRO CG C 28.2 0.2 1 365 61 53 PRO CD C 49.8 0.2 1 366 62 54 GLN H H 7.08 0.02 1 367 62 54 GLN HA H 4.20 0.02 1 368 62 54 GLN HB2 H 2.39 0.02 2 369 62 54 GLN HB3 H 2.13 0.02 2 370 62 54 GLN HG2 H 2.51 0.02 2 371 62 54 GLN HG3 H 2.40 0.02 2 372 62 54 GLN HE21 H 6.91 0.02 2 373 62 54 GLN HE22 H 7.34 0.02 2 374 62 54 GLN C C 179.4 0.2 1 375 62 54 GLN CA C 58.0 0.2 1 376 62 54 GLN CB C 28.4 0.2 1 377 62 54 GLN CG C 33.9 0.2 1 378 62 54 GLN N N 115.3 0.2 1 379 62 54 GLN NE2 N 110.6 0.2 1 380 63 55 LEU H H 8.15 0.02 1 381 63 55 LEU HA H 3.99 0.02 1 382 63 55 LEU HB2 H 2.01 0.02 2 383 63 55 LEU HB3 H 1.28 0.02 2 384 63 55 LEU HD1 H 0.70 0.02 2 385 63 55 LEU HD2 H 0.70 0.02 2 386 63 55 LEU C C 178.7 0.2 1 387 63 55 LEU CA C 57.3 0.2 1 388 63 55 LEU CB C 41.3 0.2 1 389 63 55 LEU CG C 25.8 0.2 1 390 63 55 LEU CD1 C 22.0 0.2 2 391 63 55 LEU CD2 C 22.0 0.2 2 392 63 55 LEU N N 120.0 0.2 1 393 64 56 GLU H H 8.15 0.02 1 394 64 56 GLU HA H 3.84 0.02 1 395 64 56 GLU HB2 H 2.06 0.02 2 396 64 56 GLU HB3 H 2.06 0.02 2 397 64 56 GLU HG2 H 2.37 0.02 2 398 64 56 GLU HG3 H 2.23 0.02 2 399 64 56 GLU C C 179.1 0.2 1 400 64 56 GLU CA C 59.5 0.2 1 401 64 56 GLU CB C 29.0 0.2 1 402 64 56 GLU CG C 35.7 0.2 1 403 64 56 GLU N N 118.9 0.2 1 404 65 57 LYS H H 7.16 0.02 1 405 65 57 LYS HA H 4.07 0.02 1 406 65 57 LYS HB2 H 1.96 0.02 2 407 65 57 LYS HB3 H 1.96 0.02 2 408 65 57 LYS HG2 H 1.73 0.02 2 409 65 57 LYS HG3 H 1.73 0.02 2 410 65 57 LYS HD2 H 1.62 0.02 2 411 65 57 LYS HD3 H 1.49 0.02 2 412 65 57 LYS HE2 H 2.99 0.02 2 413 65 57 LYS HE3 H 2.99 0.02 2 414 65 57 LYS C C 179.8 0.2 1 415 65 57 LYS CA C 59.0 0.2 1 416 65 57 LYS CB C 31.9 0.2 1 417 65 57 LYS CG C 29.1 0.2 1 418 65 57 LYS CD C 24.9 0.2 1 419 65 57 LYS CE C 42.3 0.2 1 420 65 57 LYS N N 117.0 0.2 1 421 66 58 LEU H H 7.65 0.02 1 422 66 58 LEU HA H 4.20 0.02 1 423 66 58 LEU HB2 H 1.98 0.02 2 424 66 58 LEU HB3 H 1.43 0.02 2 425 66 58 LEU HG H 1.94 0.02 1 426 66 58 LEU HD1 H 0.90 0.02 2 427 66 58 LEU HD2 H 0.90 0.02 2 428 66 58 LEU C C 178.7 0.2 1 429 66 58 LEU CA C 57.7 0.2 1 430 66 58 LEU CB C 41.7 0.2 1 431 66 58 LEU CG C 26.3 0.2 1 432 66 58 LEU CD1 C 23.4 0.2 2 433 66 58 LEU CD2 C 23.4 0.2 2 434 66 58 LEU N N 119.9 0.2 1 435 67 59 ALA H H 8.44 0.02 1 436 67 59 ALA HA H 3.86 0.02 1 437 67 59 ALA HB H 1.44 0.02 1 438 67 59 ALA C C 180.0 0.2 1 439 67 59 ALA CA C 54.6 0.2 1 440 67 59 ALA CB C 18.0 0.2 1 441 67 59 ALA N N 120.7 0.2 1 442 68 60 GLN H H 7.34 0.02 1 443 68 60 GLN HA H 4.06 0.02 1 444 68 60 GLN HB2 H 2.18 0.02 2 445 68 60 GLN HB3 H 2.18 0.02 2 446 68 60 GLN HG2 H 2.60 0.02 2 447 68 60 GLN HG3 H 2.43 0.02 2 448 68 60 GLN HE21 H 6.85 0.02 2 449 68 60 GLN HE22 H 7.54 0.02 2 450 68 60 GLN C C 177.8 0.2 1 451 68 60 GLN CA C 57.5 0.2 1 452 68 60 GLN CB C 28.8 0.2 1 453 68 60 GLN CG C 33.8 0.2 1 454 68 60 GLN N N 113.1 0.2 1 455 68 60 GLN NE2 N 111.7 0.2 1 456 69 61 GLN H H 7.94 0.02 1 457 69 61 GLN HA H 4.03 0.02 1 458 69 61 GLN HB2 H 2.05 0.02 2 459 69 61 GLN HB3 H 1.81 0.02 2 460 69 61 GLN HG2 H 2.16 0.02 2 461 69 61 GLN HG3 H 1.77 0.02 2 462 69 61 GLN HE21 H 6.56 0.02 2 463 69 61 GLN HE22 H 7.11 0.02 2 464 69 61 GLN C C 177.3 0.2 1 465 69 61 GLN CA C 57.8 0.2 1 466 69 61 GLN CB C 29.0 0.2 1 467 69 61 GLN CG C 32.9 0.2 1 468 69 61 GLN N N 119.3 0.2 1 469 69 61 GLN NE2 N 109.6 0.2 1 470 70 62 TYR H H 7.95 0.02 1 471 70 62 TYR HA H 4.98 0.02 1 472 70 62 TYR HB2 H 3.42 0.02 2 473 70 62 TYR HB3 H 2.52 0.02 2 474 70 62 TYR HD1 H 7.26 0.02 3 475 70 62 TYR HD2 H 7.26 0.02 3 476 70 62 TYR HE1 H 6.70 0.02 3 477 70 62 TYR HE2 H 6.70 0.02 3 478 70 62 TYR C C 175.8 0.2 1 479 70 62 TYR CA C 57.1 0.2 1 480 70 62 TYR CB C 37.9 0.2 1 481 70 62 TYR CD1 C 133.2 0.2 3 482 70 62 TYR CD2 C 133.2 0.2 3 483 70 62 TYR CE1 C 118.2 0.2 3 484 70 62 TYR CE2 C 118.2 0.2 3 485 70 62 TYR N N 117.3 0.2 1 486 71 63 THR H H 7.11 0.02 1 487 71 63 THR HA H 4.19 0.02 1 488 71 63 THR HB H 4.36 0.02 1 489 71 63 THR HG2 H 1.33 0.02 1 490 71 63 THR C C 175.7 0.2 1 491 71 63 THR CA C 64.6 0.2 1 492 71 63 THR CB C 69.2 0.2 1 493 71 63 THR CG2 C 21.5 0.2 1 494 71 63 THR N N 111.9 0.2 1 495 72 64 GLU H H 8.61 0.02 1 496 72 64 GLU HA H 4.30 0.02 1 497 72 64 GLU HB2 H 2.09 0.02 2 498 72 64 GLU HB3 H 2.02 0.02 2 499 72 64 GLU HG2 H 2.34 0.02 2 500 72 64 GLU HG3 H 2.29 0.02 2 501 72 64 GLU C C 177.4 0.2 1 502 72 64 GLU CA C 58.0 0.2 1 503 72 64 GLU CB C 30.1 0.2 1 504 72 64 GLU CG C 36.6 0.2 1 505 72 64 GLU N N 117.5 0.2 1 506 73 65 ASN H H 8.05 0.02 1 507 73 65 ASN HA H 4.99 0.02 1 508 73 65 ASN HB2 H 3.02 0.02 2 509 73 65 ASN HB3 H 2.83 0.02 2 510 73 65 ASN HD21 H 7.00 0.02 2 511 73 65 ASN HD22 H 7.84 0.02 2 512 73 65 ASN C C 173.6 0.2 1 513 73 65 ASN CA C 54.0 0.2 1 514 73 65 ASN CB C 41.1 0.2 1 515 73 65 ASN N N 113.3 0.2 1 516 73 65 ASN ND2 N 111.4 0.2 1 517 74 66 VAL H H 7.89 0.02 1 518 74 66 VAL HA H 5.54 0.02 1 519 74 66 VAL HB H 2.12 0.02 1 520 74 66 VAL HG1 H 0.78 0.02 2 521 74 66 VAL HG2 H 0.72 0.02 2 522 74 66 VAL C C 174.9 0.2 1 523 74 66 VAL CA C 59.9 0.2 1 524 74 66 VAL CB C 35.7 0.2 1 525 74 66 VAL CG1 C 22.7 0.2 2 526 74 66 VAL CG2 C 21.4 0.2 2 527 74 66 VAL N N 119.2 0.2 1 528 75 67 LYS H H 8.70 0.02 1 529 75 67 LYS HA H 4.56 0.02 1 530 75 67 LYS HB2 H 1.53 0.02 2 531 75 67 LYS HB3 H 1.49 0.02 2 532 75 67 LYS HG2 H 1.65 0.02 2 533 75 67 LYS HG3 H 1.61 0.02 2 534 75 67 LYS HD2 H 1.19 0.02 2 535 75 67 LYS HD3 H 0.83 0.02 2 536 75 67 LYS HE2 H 2.88 0.02 2 537 75 67 LYS HE3 H 2.66 0.02 2 538 75 67 LYS C C 173.6 0.2 1 539 75 67 LYS CA C 54.1 0.2 1 540 75 67 LYS CB C 36.2 0.2 1 541 75 67 LYS CG C 28.3 0.2 1 542 75 67 LYS CD C 24.45 0.2 1 543 75 67 LYS N N 127.6 0.2 1 544 76 68 ILE H H 8.77 0.02 1 545 76 68 ILE HA H 4.58 0.02 1 546 76 68 ILE HB H 1.65 0.02 1 547 76 68 ILE HG12 H 1.47 0.02 2 548 76 68 ILE HG13 H 1.31 0.02 2 549 76 68 ILE HG2 H 0.75 0.02 1 550 76 68 ILE HD1 H 0.71 0.02 1 551 76 68 ILE C C 173.9 0.2 1 552 76 68 ILE CA C 60.5 0.2 1 553 76 68 ILE CB C 38.5 0.2 1 554 76 68 ILE CG1 C 27.5 0.2 1 555 76 68 ILE CG2 C 16.6 0.2 1 556 76 68 ILE CD1 C 13.8 0.2 1 557 76 68 ILE N N 123.2 0.2 1 558 77 69 TYR H H 9.06 0.02 1 559 77 69 TYR HA H 5.66 0.02 1 560 77 69 TYR HB2 H 2.97 0.02 2 561 77 69 TYR HB3 H 2.39 0.02 2 562 77 69 TYR HD1 H 6.88 0.02 3 563 77 69 TYR HD2 H 6.88 0.02 3 564 77 69 TYR HE1 H 6.61 0.02 3 565 77 69 TYR HE2 H 6.61 0.02 3 566 77 69 TYR CA C 55.6 0.2 1 567 77 69 TYR CB C 43.4 0.2 1 568 77 69 TYR CD1 C 133.0 0.2 3 569 77 69 TYR CD2 C 133.0 0.2 3 570 77 69 TYR CE1 C 117.5 0.2 3 571 77 69 TYR CE2 C 117.5 0.2 3 572 77 69 TYR N N 124.4 0.2 1 573 80 72 ASN HB2 H 3.13 0.02 2 574 80 72 ASN HB3 H 3.13 0.02 2 575 80 72 ASN HD21 H 6.97 0.02 2 576 80 72 ASN HD22 H 7.71 0.02 2 577 80 72 ASN ND2 N 114.3 0.2 1 578 81 73 ILE C C 177.4 0.2 1 579 81 73 ILE CA C 62.6 0.2 1 580 82 74 GLU H H 8.56 0.02 1 581 82 74 GLU HA H 4.28 0.02 1 582 82 74 GLU HB2 H 2.44 0.02 2 583 82 74 GLU HB3 H 2.28 0.02 2 584 82 74 GLU HG2 H 2.03 0.02 2 585 82 74 GLU HG3 H 2.03 0.02 2 586 82 74 GLU C C 177.8 0.2 1 587 82 74 GLU CA C 58.9 0.2 1 588 82 74 GLU CB C 29.7 0.2 1 589 82 74 GLU CG C 37.3 0.2 1 590 82 74 GLU N N 121.8 0.2 1 591 83 75 ASP H H 6.84 0.02 1 592 83 75 ASP HB2 H 2.81 0.02 2 593 83 75 ASP HB3 H 2.45 0.02 2 594 83 75 ASP C C 175.8 0.2 1 595 83 75 ASP CA C 54.0 0.2 1 596 83 75 ASP CB C 42.8 0.2 1 597 83 75 ASP N N 114.2 0.2 1 598 84 76 ASN H H 7.60 0.02 1 599 84 76 ASN HA H 5.02 0.02 1 600 84 76 ASN HB2 H 2.69 0.02 2 601 84 76 ASN HB3 H 2.62 0.02 2 602 84 76 ASN C C 174.0 0.2 1 603 84 76 ASN CA C 53.7 0.2 1 604 84 76 ASN CB C 41.6 0.2 1 605 84 76 ASN N N 118.4 0.2 1 606 85 77 GLN H H 9.04 0.02 1 607 85 77 GLN HA H 4.74 0.02 1 608 85 77 GLN HB2 H 2.28 0.02 2 609 85 77 GLN HB3 H 2.05 0.02 2 610 85 77 GLN HG2 H 2.48 0.02 2 611 85 77 GLN HG3 H 2.38 0.02 2 612 85 77 GLN HE21 H 6.71 0.02 2 613 85 77 GLN HE22 H 7.47 0.02 2 614 85 77 GLN C C 177.8 0.2 1 615 85 77 GLN CA C 56.4 0.2 1 616 85 77 GLN CB C 30.6 0.2 1 617 85 77 GLN CG C 34.1 0.2 1 618 85 77 GLN N N 122.0 0.2 1 619 85 77 GLN NE2 N 112.3 0.2 1 620 86 78 ASP H H 10.21 0.02 1 621 86 78 ASP HA H 4.41 0.02 1 622 86 78 ASP HB2 H 2.61 0.02 2 623 86 78 ASP HB3 H 2.61 0.02 2 624 86 78 ASP C C 178.9 0.2 1 625 86 78 ASP CA C 58.7 0.2 1 626 86 78 ASP CB C 40.0 0.2 1 627 86 78 ASP N N 125.9 0.2 1 628 87 79 VAL H H 8.13 0.02 1 629 87 79 VAL HA H 3.49 0.02 1 630 87 79 VAL HB H 1.91 0.02 1 631 87 79 VAL HG1 H 0.74 0.02 2 632 87 79 VAL HG2 H 0.17 0.02 2 633 87 79 VAL C C 178.4 0.2 1 634 87 79 VAL CA C 66.5 0.2 1 635 87 79 VAL CB C 30.5 0.2 1 636 87 79 VAL CG1 C 23.5 0.2 2 637 87 79 VAL CG2 C 20.4 0.2 2 638 87 79 VAL N N 123.8 0.2 1 639 88 80 ALA H H 9.25 0.02 1 640 88 80 ALA HA H 3.51 0.02 1 641 88 80 ALA HB H 1.37 0.02 1 642 88 80 ALA C C 179.6 0.2 1 643 88 80 ALA CA C 54.9 0.2 1 644 88 80 ALA CB C 17.3 0.2 1 645 88 80 ALA N N 121.8 0.2 1 646 89 81 THR H H 7.99 0.02 1 647 89 81 THR HA H 3.96 0.02 1 648 89 81 THR HB H 4.38 0.02 1 649 89 81 THR HG2 H 1.23 0.02 1 650 89 81 THR C C 177.7 0.2 1 651 89 81 THR CA C 66.4 0.2 1 652 89 81 THR CB C 68.5 0.2 1 653 89 81 THR CG2 C 21.1 0.2 1 654 89 81 THR N N 113.2 0.2 1 655 90 82 GLN H H 8.17 0.02 1 656 90 82 GLN HA H 3.85 0.02 1 657 90 82 GLN HB2 H 2.07 0.02 2 658 90 82 GLN HB3 H 1.92 0.02 2 659 90 82 GLN HG2 H 2.14 0.02 2 660 90 82 GLN HG3 H 1.82 0.02 2 661 90 82 GLN C C 177.9 0.2 1 662 90 82 GLN CA C 58.9 0.2 1 663 90 82 GLN CB C 28.0 0.2 1 664 90 82 GLN CG C 33.2 0.02 1 665 90 82 GLN N N 123.8 0.2 1 666 91 83 TYR H H 7.78 0.02 1 667 91 83 TYR HA H 4.43 0.02 1 668 91 83 TYR HB2 H 3.33 0.02 2 669 91 83 TYR HB3 H 2.33 0.02 2 670 91 83 TYR HD1 H 7.31 0.02 3 671 91 83 TYR HD2 H 7.31 0.02 3 672 91 83 TYR HE1 H 6.85 0.02 3 673 91 83 TYR HE2 H 6.85 0.02 3 674 91 83 TYR C C 175.3 0.2 1 675 91 83 TYR CA C 59.0 0.2 1 676 91 83 TYR CB C 38.5 0.2 1 677 91 83 TYR CD1 C 133.0 0.2 3 678 91 83 TYR CD2 C 133.0 0.2 3 679 91 83 TYR CE1 C 118.1 0.2 3 680 91 83 TYR CE2 C 118.1 0.2 3 681 91 83 TYR N N 112.9 0.2 1 682 92 84 GLY H H 7.67 0.02 1 683 92 84 GLY HA2 H 3.86 0.02 2 684 92 84 GLY HA3 H 3.86 0.02 2 685 92 84 GLY C C 175.3 0.2 1 686 92 84 GLY CA C 47.1 0.2 1 687 92 84 GLY N N 110.2 0.2 1 688 93 85 VAL H H 8.50 0.02 1 689 93 85 VAL HA H 3.87 0.02 1 690 93 85 VAL HB H 1.54 0.02 1 691 93 85 VAL HG1 H 0.52 0.02 2 692 93 85 VAL HG2 H 2.12 0.02 2 693 93 85 VAL CA C 63.0 0.2 1 694 93 85 VAL CB C 30.5 0.2 1 695 93 85 VAL CG1 C 20.0 0.2 2 696 93 85 VAL CG2 C 20.3 0.2 2 697 93 85 VAL N N 121.3 0.2 1 698 98 90 THR HA H 5.17 0.02 1 699 98 90 THR HB H 3.97 0.02 1 700 98 90 THR HG2 H 1.14 0.02 1 701 98 90 THR C C 172.3 0.2 1 702 98 90 THR CA C 63.5 0.2 1 703 98 90 THR CB C 73.3 0.2 1 704 98 90 THR CG2 C 21.9 0.2 1 705 99 91 ILE H H 9.34 0.02 1 706 99 91 ILE HA H 5.59 0.02 1 707 99 91 ILE HB H 1.86 0.02 1 708 99 91 ILE HG12 H 1.54 0.02 2 709 99 91 ILE HG13 H 1.38 0.02 2 710 99 91 ILE HG2 H 0.78 0.02 1 711 99 91 ILE HD1 H 0.89 0.02 1 712 99 91 ILE C C 175.9 0.2 1 713 99 91 ILE CA C 58.4 0.2 1 714 99 91 ILE CB C 40.0 0.2 1 715 99 91 ILE CG1 C 28.8 0.2 1 716 99 91 ILE CG2 C 18.9 0.2 1 717 99 91 ILE CD1 C 13.2 0.2 1 718 99 91 ILE N N 126.6 0.2 1 719 100 92 LEU H H 9.12 0.02 1 720 100 92 LEU HA H 5.12 0.02 1 721 100 92 LEU HB2 H 1.95 0.02 2 722 100 92 LEU HB3 H 1.36 0.02 2 723 100 92 LEU HG H 0.86 0.02 1 724 100 92 LEU C C 176.1 0.2 1 725 100 92 LEU CA C 53.1 0.2 1 726 100 92 LEU CB C 45.9 0.2 1 727 100 92 LEU CG C 23.9 0.2 1 728 100 92 LEU N N 125.7 0.2 1 729 101 93 MET H H 8.08 0.02 1 730 101 93 MET HA H 5.86 0.02 1 731 101 93 MET HB2 H 1.71 0.02 2 732 101 93 MET HB3 H 1.66 0.02 2 733 101 93 MET HG2 H 2.32 0.02 2 734 101 93 MET HG3 H 2.25 0.02 2 735 101 93 MET HE H 1.95 0.02 1 736 101 93 MET C C 174.4 0.2 1 737 101 93 MET CA C 54.4 0.2 1 738 101 93 MET CB C 34.1 0.2 1 739 101 93 MET CG C 33.9 0.2 1 740 101 93 MET CE C 19.5 0.2 1 741 101 93 MET N N 117.7 0.2 1 742 102 94 PHE H H 9.99 0.02 1 743 102 94 PHE HA H 5.57 0.02 1 744 102 94 PHE HB2 H 2.79 0.02 2 745 102 94 PHE HB3 H 2.66 0.02 2 746 102 94 PHE HD1 H 6.78 0.02 3 747 102 94 PHE HD2 H 6.78 0.02 3 748 102 94 PHE HE1 H 6.78 0.02 3 749 102 94 PHE HE2 H 6.78 0.02 3 750 102 94 PHE HZ H 7.09 0.02 1 751 102 94 PHE C C 174.8 0.2 1 752 102 94 PHE CA C 55.9 0.2 1 753 102 94 PHE CB C 44.8 0.2 1 754 102 94 PHE CD1 C 131.8 0.2 3 755 102 94 PHE CD2 C 131.8 0.2 3 756 102 94 PHE CE1 C 131.4 0.2 3 757 102 94 PHE CE2 C 131.4 0.2 3 758 102 94 PHE CZ C 130.9 0.2 1 759 102 94 PHE N N 123.3 0.2 1 760 103 95 LYS H H 8.63 0.02 1 761 103 95 LYS C C 176.5 0.2 1 762 103 95 LYS CA C 57.5 0.2 1 763 103 95 LYS CB C 37.2 0.2 1 764 103 95 LYS N N 117.1 0.2 1 765 104 96 ASN H H 10.19 0.02 1 766 104 96 ASN HA H 4.82 0.02 1 767 104 96 ASN HB2 H 3.15 0.02 2 768 104 96 ASN HB3 H 2.93 0.02 2 769 104 96 ASN C C 175.9 0.2 1 770 104 96 ASN CA C 54.5 0.2 1 771 104 96 ASN CB C 36.9 0.2 1 772 104 96 ASN N N 130.4 0.2 1 773 105 97 GLY H H 9.85 0.02 1 774 105 97 GLY HA2 H 4.41 0.02 2 775 105 97 GLY HA3 H 3.65 0.02 2 776 105 97 GLY C C 173.7 0.2 1 777 105 97 GLY CA C 46.0 0.2 1 778 105 97 GLY N N 103.9 0.2 1 779 106 98 LYS H H 7.84 0.02 1 780 106 98 LYS HA H 4.74 0.02 1 781 106 98 LYS HB2 H 1.88 0.02 2 782 106 98 LYS HB3 H 1.88 0.02 2 783 106 98 LYS HD2 H 1.54 0.02 2 784 106 98 LYS HD3 H 1.43 0.02 2 785 106 98 LYS C C 175.5 0.2 1 786 106 98 LYS CA C 54.7 0.2 1 787 106 98 LYS CB C 34.2 0.2 1 788 106 98 LYS CG C 29.1 0.2 1 789 106 98 LYS CD C 24.7 0.2 1 790 106 98 LYS N N 120.3 0.2 1 791 107 99 LYS H H 8.88 0.02 1 792 107 99 LYS HA H 3.61 0.02 1 793 107 99 LYS HB2 H 1.84 0.02 2 794 107 99 LYS HB3 H 1.49 0.02 2 795 107 99 LYS C C 176.3 0.2 1 796 107 99 LYS CA C 56.6 0.2 1 797 107 99 LYS CB C 31.5 0.2 1 798 107 99 LYS CG C 29.8 0.2 1 799 107 99 LYS CD C 24.4 0.2 1 800 107 99 LYS N N 124.9 0.2 1 801 108 100 LEU H H 9.32 0.02 1 802 108 100 LEU HA H 4.44 0.02 1 803 108 100 LEU HB2 H 1.43 0.02 2 804 108 100 LEU HB3 H 1.23 0.02 2 805 108 100 LEU HG H 1.67 0.02 1 806 108 100 LEU HD1 H 0.81 0.02 2 807 108 100 LEU HD2 H 0.81 0.02 2 808 108 100 LEU C C 177.4 0.2 1 809 108 100 LEU CA C 55.3 0.2 1 810 108 100 LEU CB C 44.1 0.2 1 811 108 100 LEU CG C 26.2 0.2 1 812 108 100 LEU CD1 C 22.4 0.2 2 813 108 100 LEU CD2 C 22.4 0.2 2 814 108 100 LEU N N 128.8 0.2 1 815 109 101 SER H H 7.26 0.02 1 816 109 101 SER HA H 4.55 0.02 1 817 109 101 SER HB2 H 3.67 0.02 2 818 109 101 SER HB3 H 3.44 0.02 2 819 109 101 SER C C 172.4 0.2 1 820 109 101 SER CA C 57.2 0.2 1 821 109 101 SER CB C 64.4 0.2 1 822 109 101 SER N N 109.0 0.2 1 823 110 102 GLN H H 8.23 0.02 1 824 110 102 GLN HA H 5.22 0.02 1 825 110 102 GLN HB2 H 2.09 0.02 2 826 110 102 GLN HB3 H 1.78 0.02 2 827 110 102 GLN C C 173.8 0.2 1 828 110 102 GLN CA C 54.4 0.2 1 829 110 102 GLN CB C 31.8 0.2 1 830 110 102 GLN CG C 32.6 0.2 1 831 110 102 GLN N N 119.9 0.2 1 832 111 103 VAL H H 9.31 0.02 1 833 111 103 VAL HA H 4.33 0.02 1 834 111 103 VAL HB H 1.90 0.02 1 835 111 103 VAL HG1 H 0.81 0.02 2 836 111 103 VAL HG2 H 0.81 0.02 2 837 111 103 VAL C C 174.6 0.2 1 838 111 103 VAL CA C 61.7 0.2 1 839 111 103 VAL CB C 34.6 0.2 1 840 111 103 VAL CG1 C 21.1 0.2 2 841 111 103 VAL CG2 C 21.1 0.2 2 842 111 103 VAL N N 123.8 0.2 1 843 112 104 ILE H H 8.97 0.02 1 844 112 104 ILE HB H 1.79 0.02 1 845 112 104 ILE HG12 H 1.53 0.02 2 846 112 104 ILE HG13 H 1.24 0.02 2 847 112 104 ILE HG2 H 0.86 0.02 1 848 112 104 ILE HD1 H 0.90 0.02 1 849 112 104 ILE C C 176.4 0.2 1 850 112 104 ILE CA C 61.5 0.2 1 851 112 104 ILE CB C 38.7 0.2 1 852 112 104 ILE CG1 C 27.5 0.2 1 853 112 104 ILE CG2 C 17.4 0.2 1 854 112 104 ILE CD1 C 13.6 0.2 1 855 112 104 ILE N N 129.4 0.2 1 856 113 105 GLY H H 8.50 0.02 1 857 113 105 GLY HA2 H 4.51 0.02 2 858 113 105 GLY HA3 H 3.67 0.02 2 859 113 105 GLY C C 172.7 0.2 1 860 113 105 GLY CA C 43.7 0.2 1 861 113 105 GLY N N 115.4 0.2 1 862 114 106 ALA H H 8.36 0.02 1 863 114 106 ALA HA H 4.38 0.02 1 864 114 106 ALA HB H 1.33 0.02 1 865 114 106 ALA C C 176.3 0.2 1 866 114 106 ALA CA C 50.5 0.2 1 867 114 106 ALA CB C 18.4 0.2 1 868 114 106 ALA N N 120.2 0.2 1 869 115 107 ASP H H 7.61 0.02 1 870 115 107 ASP HA H 4.77 0.02 1 871 115 107 ASP HB2 H 2.82 0.02 2 872 115 107 ASP HB3 H 2.47 0.02 2 873 115 107 ASP C C 176.6 0.2 1 874 115 107 ASP CA C 52.6 0.2 1 875 115 107 ASP CB C 40.6 0.2 1 876 115 107 ASP N N 121.1 0.2 1 877 116 108 ILE H H 8.55 0.02 1 878 116 108 ILE HA H 4.01 0.02 1 879 116 108 ILE HB H 1.82 0.02 1 880 116 108 ILE HG12 H 1.47 0.02 2 881 116 108 ILE HG13 H 1.47 0.02 2 882 116 108 ILE HG2 H 1.01 0.02 1 883 116 108 ILE HD1 H 0.80 0.02 1 884 116 108 ILE C C 176.4 0.2 1 885 116 108 ILE CA C 60.7 0.2 1 886 116 108 ILE CB C 38.3 0.2 1 887 116 108 ILE CG1 C 28.0 0.2 1 888 116 108 ILE CG2 C 18.6 0.2 1 889 116 108 ILE CD1 C 13.9 0.2 1 890 116 108 ILE N N 125.7 0.2 1 891 117 109 SER H H 8.33 0.02 1 892 117 109 SER HA H 4.18 0.02 1 893 117 109 SER HB2 H 3.98 0.02 2 894 117 109 SER HB3 H 3.98 0.02 2 895 117 109 SER C C 177.3 0.2 1 896 117 109 SER CA C 61.7 0.2 1 897 117 109 SER CB C 62.1 0.2 1 898 117 109 SER N N 117.7 0.2 1 899 118 110 LYS H H 7.48 0.02 1 900 118 110 LYS HA H 4.22 0.02 1 901 118 110 LYS HB2 H 1.84 0.02 2 902 118 110 LYS HB3 H 1.84 0.02 2 903 118 110 LYS HG2 H 1.80 0.02 2 904 118 110 LYS HG3 H 1.8 0.02 2 905 118 110 LYS HD2 H 1.48 0.02 2 906 118 110 LYS HD3 H 1.48 0.02 2 907 118 110 LYS HE2 H 3.02 0.02 2 908 118 110 LYS HE3 H 3.02 0.02 2 909 118 110 LYS CA C 58.1 0.2 1 910 118 110 LYS CB C 32.3 0.2 1 911 118 110 LYS CG C 28.7 0.2 1 912 118 110 LYS CD C 25.1 0.2 1 913 118 110 LYS N N 123.2 0.2 1 914 119 111 ILE H H 7.64 0.02 1 915 119 111 ILE HA H 4.03 0.02 1 916 119 111 ILE HB H 1.98 0.02 1 917 119 111 ILE HG12 H 1.89 0.02 2 918 119 111 ILE HG13 H 0.70 0.02 2 919 119 111 ILE HG2 H 0.67 0.02 1 920 119 111 ILE HD1 H 0.80 0.02 1 921 119 111 ILE C C 177.2 0.2 1 922 119 111 ILE CA C 61.1 0.2 1 923 119 111 ILE CB C 37.8 0.2 1 924 119 111 ILE CG1 C 30.0 0.2 1 925 119 111 ILE CG2 C 17.2 0.2 1 926 119 111 ILE CD1 C 14.1 0.2 1 927 119 111 ILE N N 119.3 0.2 1 928 120 112 ILE H H 8.41 0.02 1 929 120 112 ILE HA H 3.43 0.02 1 930 120 112 ILE HB H 1.80 0.02 1 931 120 112 ILE HG12 H 1.81 0.02 2 932 120 112 ILE HG13 H 1.02 0.02 2 933 120 112 ILE HG2 H 0.95 0.02 1 934 120 112 ILE HD1 H 0.93 0.02 1 935 120 112 ILE C C 177.7 0.2 1 936 120 112 ILE CA C 66.1 0.2 1 937 120 112 ILE CB C 38.5 0.2 1 938 120 112 ILE CG1 C 30.9 0.2 1 939 120 112 ILE CG2 C 17.0 0.2 1 940 120 112 ILE CD1 C 13.9 0.2 1 941 120 112 ILE N N 118.7 0.2 1 942 121 113 SER H H 7.92 0.02 1 943 121 113 SER HA H 4.20 0.02 1 944 121 113 SER HB2 H 4.02 0.02 2 945 121 113 SER HB3 H 3.97 0.02 2 946 121 113 SER C C 177.2 0.2 1 947 121 113 SER CA C 62.0 0.2 1 948 121 113 SER CB C 62.6 0.2 1 949 121 113 SER N N 113.8 0.2 1 950 122 114 GLU H H 8.01 0.02 1 951 122 114 GLU HA H 4.15 0.02 1 952 122 114 GLU HB2 H 2.04 0.02 2 953 122 114 GLU HB3 H 1.78 0.02 2 954 122 114 GLU HG2 H 2.34 0.02 2 955 122 114 GLU HG3 H 2.08 0.02 2 956 122 114 GLU C C 179.9 0.2 1 957 122 114 GLU CA C 58.5 0.2 1 958 122 114 GLU CB C 27.3 0.2 1 959 122 114 GLU CG C 36.4 0.2 1 960 122 114 GLU N N 119.4 0.2 1 961 123 115 ILE H H 8.37 0.02 1 962 123 115 ILE HA H 3.38 0.02 1 963 123 115 ILE HB H 1.75 0.02 1 964 123 115 ILE HG12 H 1.77 0.02 2 965 123 115 ILE HG13 H 0.57 0.02 2 966 123 115 ILE HG2 H 0.11 0.02 1 967 123 115 ILE HD1 H 0.51 0.02 1 968 123 115 ILE C C 178.1 0.2 1 969 123 115 ILE CA C 66.0 0.2 1 970 123 115 ILE CB C 37.7 0.2 1 971 123 115 ILE CG1 C 28.8 0.2 1 972 123 115 ILE CG2 C 16.4 0.2 1 973 123 115 ILE CD1 C 15.0 0.2 1 974 123 115 ILE N N 121.7 0.2 1 975 124 116 ASN H H 8.23 0.02 1 976 124 116 ASN HA H 4.33 0.02 1 977 124 116 ASN HB2 H 2.88 0.02 2 978 124 116 ASN HB3 H 2.82 0.02 2 979 124 116 ASN HD21 H 6.93 0.02 2 980 124 116 ASN HD22 H 7.65 0.02 2 981 124 116 ASN C C 177.9 0.2 1 982 124 116 ASN CA C 55.9 0.2 1 983 124 116 ASN CB C 37.6 0.2 1 984 124 116 ASN N N 116.1 0.2 1 985 124 116 ASN ND2 N 112.4 0.2 1 986 125 117 ASN H H 7.93 0.02 1 987 125 117 ASN HA H 4.63 0.02 1 988 125 117 ASN HB2 H 2.85 0.02 2 989 125 117 ASN HB3 H 2.76 0.02 2 990 125 117 ASN HD21 H 6.78 0.02 2 991 125 117 ASN HD22 H 7.43 0.02 2 992 125 117 ASN C C 176.2 0.2 1 993 125 117 ASN CA C 54.3 0.2 1 994 125 117 ASN CB C 39.1 0.2 1 995 125 117 ASN N N 115.4 0.2 1 996 125 117 ASN ND2 N 111.6 0.2 1 997 126 118 ASN H H 7.71 0.02 1 998 126 118 ASN HA H 5.01 0.02 1 999 126 118 ASN HB2 H 2.74 0.02 2 1000 126 118 ASN HB3 H 2.47 0.02 2 1001 126 118 ASN HD21 H 7.24 0.02 2 1002 126 118 ASN HD22 H 7.71 0.02 2 1003 126 118 ASN C C 174.4 0.2 1 1004 126 118 ASN CA C 54.2 0.2 1 1005 126 118 ASN CB C 42.2 0.2 1 1006 126 118 ASN N N 115.4 0.2 1 1007 126 118 ASN ND2 N 115.8 0.2 1 1008 127 119 ILE H H 7.52 0.02 1 1009 127 119 ILE HA H 4.32 0.02 1 1010 127 119 ILE HB H 1.94 0.02 1 1011 127 119 ILE HG12 H 1.42 0.02 2 1012 127 119 ILE HG13 H 1.30 0.02 2 1013 127 119 ILE HG2 H 0.89 0.02 1 1014 127 119 ILE HD1 H 0.76 0.02 1 1015 127 119 ILE C C 174.9 0.2 1 1016 127 119 ILE CA C 62.2 0.2 1 1017 127 119 ILE CB C 39.2 0.2 1 1018 127 119 ILE CG1 C 26.4 0.2 1 1019 127 119 ILE CG2 C 17.5 0.2 1 1020 127 119 ILE CD1 C 14.2 0.2 1 1021 127 119 ILE N N 117.3 0.2 1 1022 128 120 ASN H H 7.96 0.02 1 1023 128 120 ASN HA H 4.51 0.02 1 1024 128 120 ASN HB2 H 2.83 0.02 2 1025 128 120 ASN HB3 H 2.70 0.02 2 1026 128 120 ASN HD21 H 6.90 0.02 2 1027 128 120 ASN HD22 H 7.61 0.02 2 1028 128 120 ASN CA C 55.0 0.2 1 1029 128 120 ASN CB C 40.2 0.2 1 1030 128 120 ASN N N 124.9 0.2 1 1031 128 120 ASN ND2 N 113.3 0.2 1 stop_ save_