data_30231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the oxidized iron-sulfur protein adrenodoxin from Encephalitozoon cuniculi. Seattle Structural Genomics Center for Infectious Disease target EncuA.00705.a ; _BMRB_accession_number 30231 _BMRB_flat_file_name bmr30231.str _Entry_type original _Submission_date 2017-01-17 _Accession_date 2017-01-17 _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 G. W. . 2 'Seattle Structural Genomics Center for Infectious Disease (SSGCID)' SSGCID . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 443 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-26 original BMRB . stop_ _Original_release_date 2017-01-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the oxidized iron-sulfur protein andrenodoxin from Encephalitozoon cuniculi. ; _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 G. W. . 2 Hewitt S. N. . 3 'Van Voorhis' W. C. . 4 Myler P. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Adrenodoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_FES stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14377.485 _Mol_thiol_state . _Details ; The first four residues are part of the N-terminal tag used for NTA purification that remain after cleavage with HRV 3C protease. ; ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; GPGSMDMFSAPDRIPEQIRI FFKTMKQVVPAKAVCGSTVL DVAHKNGVDLEGACEGNLAC STCHVILEEPLYRKLGEPSD KEYDLIDQAFGATGTSRLGC QLRVDKSFENAVFTVPRATK NMAVDGFKPKPH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 ASP 7 MET 8 PHE 9 SER 10 ALA 11 PRO 12 ASP 13 ARG 14 ILE 15 PRO 16 GLU 17 GLN 18 ILE 19 ARG 20 ILE 21 PHE 22 PHE 23 LYS 24 THR 25 MET 26 LYS 27 GLN 28 VAL 29 VAL 30 PRO 31 ALA 32 LYS 33 ALA 34 VAL 35 CYS 36 GLY 37 SER 38 THR 39 VAL 40 LEU 41 ASP 42 VAL 43 ALA 44 HIS 45 LYS 46 ASN 47 GLY 48 VAL 49 ASP 50 LEU 51 GLU 52 GLY 53 ALA 54 CYS 55 GLU 56 GLY 57 ASN 58 LEU 59 ALA 60 CYS 61 SER 62 THR 63 CYS 64 HIS 65 VAL 66 ILE 67 LEU 68 GLU 69 GLU 70 PRO 71 LEU 72 TYR 73 ARG 74 LYS 75 LEU 76 GLY 77 GLU 78 PRO 79 SER 80 ASP 81 LYS 82 GLU 83 TYR 84 ASP 85 LEU 86 ILE 87 ASP 88 GLN 89 ALA 90 PHE 91 GLY 92 ALA 93 THR 94 GLY 95 THR 96 SER 97 ARG 98 LEU 99 GLY 100 CYS 101 GLN 102 LEU 103 ARG 104 VAL 105 ASP 106 LYS 107 SER 108 PHE 109 GLU 110 ASN 111 ALA 112 VAL 113 PHE 114 THR 115 VAL 116 PRO 117 ARG 118 ALA 119 THR 120 LYS 121 ASN 122 MET 123 ALA 124 VAL 125 ASP 126 GLY 127 PHE 128 LYS 129 PRO 130 LYS 131 PRO 132 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code FES _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? 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 _Gene_mnemonic $entity_1 'Microsporidian parasite' 6035 Eukaryota Fungi Encephalitozoon cuniculi ECU07_0600 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 plasmid AVA0421 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 1 mM [U-99% 13C; U-99% 15N] E5, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_deuterium_exchange_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 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_HBCBCGCDHD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _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 . M pH 7 0.1 pH pressure 1 . atm temperature 293 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCACB' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '2D 1H-15N HSQC' '3D HNCO' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 'deuterium exchange' '3D C(CO)NH' '3D H(CCO)NH' '2D HBCBCGCDHD' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 2 2 PRO C C 177.4 0.2 1 2 2 2 PRO CA C 63.4 0.2 1 3 2 2 PRO CB C 32.2 0.2 1 4 3 3 GLY H H 8.72 0.02 1 5 3 3 GLY C C 174.3 0.2 1 6 3 3 GLY CA C 45.2 0.2 1 7 3 3 GLY N N 110.1 0.2 1 8 4 4 SER H H 8.23 0.02 1 9 4 4 SER CA C 58.5 0.2 1 10 4 4 SER CB C 63.7 0.2 1 11 4 4 SER N N 115.5 0.2 1 12 5 5 MET H H 8.54 0.02 1 13 5 5 MET C C 176.0 0.2 1 14 5 5 MET CA C 55.5 0.2 1 15 5 5 MET CB C 32.6 0.2 1 16 5 5 MET N N 121.6 0.2 1 17 6 6 ASP H H 8.30 0.02 1 18 6 6 ASP C C 176.3 0.2 1 19 6 6 ASP CA C 54.5 0.2 1 20 6 6 ASP CB C 41.1 0.2 1 21 6 6 ASP N N 121.1 0.2 1 22 7 7 MET H H 8.26 0.02 1 23 7 7 MET CA C 55.8 0.2 1 24 7 7 MET CB C 32.3 0.2 1 25 7 7 MET N N 119.9 0.2 1 26 8 8 PHE H H 8.23 0.02 1 27 8 8 PHE HD1 H 7.37 0.02 3 28 8 8 PHE HD2 H 7.37 0.02 3 29 8 8 PHE C C 175.6 0.2 1 30 8 8 PHE CA C 57.8 0.2 1 31 8 8 PHE CB C 39.4 0.2 1 32 8 8 PHE CD1 C 131.6 0.2 3 33 8 8 PHE CD2 C 131.6 0.2 3 34 8 8 PHE N N 120.1 0.2 1 35 9 9 SER H H 8.07 0.02 1 36 9 9 SER C C 173.4 0.2 1 37 9 9 SER CA C 57.9 0.2 1 38 9 9 SER CB C 63.9 0.2 1 39 9 9 SER N N 116.9 0.2 1 40 10 10 ALA H H 8.28 0.02 1 41 10 10 ALA CA C 50.7 0.2 1 42 10 10 ALA CB C 18.4 0.2 1 43 10 10 ALA N N 126.8 0.2 1 44 12 12 ASP H H 8.38 0.02 1 45 12 12 ASP C C 175.9 0.2 1 46 12 12 ASP CA C 54.2 0.2 1 47 12 12 ASP CB C 40.8 0.2 1 48 12 12 ASP N N 118.8 0.2 1 49 13 13 ARG H H 8.07 0.02 1 50 13 13 ARG C C 175.8 0.2 1 51 13 13 ARG CA C 55.5 0.2 1 52 13 13 ARG CB C 30.9 0.2 1 53 13 13 ARG CG C 26.9 0.2 1 54 13 13 ARG CD C 43.2 0.2 1 55 13 13 ARG N N 120.2 0.2 1 56 14 14 ILE H H 8.29 0.02 1 57 14 14 ILE HB H 1.88 0.02 1 58 14 14 ILE HG12 H 1.53 0.02 2 59 14 14 ILE HG13 H 1.20 0.02 2 60 14 14 ILE HG2 H 0.97 0.02 1 61 14 14 ILE HD1 H 0.87 0.02 1 62 14 14 ILE CB C 38.3 0.2 1 63 14 14 ILE CG1 C 26.9 0.2 1 64 14 14 ILE CG2 C 16.9 0.2 1 65 14 14 ILE CD1 C 12.5 0.2 1 66 14 14 ILE N N 124.3 0.2 1 67 15 15 PRO HA H 4.42 0.02 1 68 15 15 PRO HB2 H 2.31 0.02 2 69 15 15 PRO HB3 H 1.91 0.02 2 70 15 15 PRO HG2 H 2.04 0.02 2 71 15 15 PRO HG3 H 1.98 0.02 2 72 15 15 PRO HD2 H 3.91 0.02 2 73 15 15 PRO HD3 H 3.68 0.02 2 74 15 15 PRO CA C 62.8 0.2 1 75 15 15 PRO CB C 32.3 0.2 1 76 15 15 PRO CG C 27.3 0.2 1 77 15 15 PRO CD C 50.9 0.2 1 78 16 16 GLU H H 8.56 0.02 1 79 16 16 GLU HA H 4.25 0.02 1 80 16 16 GLU HB2 H 2.02 0.02 2 81 16 16 GLU HB3 H 2.02 0.02 2 82 16 16 GLU HG2 H 2.35 0.02 2 83 16 16 GLU HG3 H 2.26 0.02 2 84 16 16 GLU C C 175.5 0.2 1 85 16 16 GLU CA C 56.8 0.2 1 86 16 16 GLU CB C 30.4 0.2 1 87 16 16 GLU CG C 36.5 0.2 1 88 16 16 GLU N N 121.6 0.2 1 89 17 17 GLN H H 8.44 0.02 1 90 17 17 GLN HA H 5.06 0.02 1 91 17 17 GLN HB2 H 1.88 0.02 2 92 17 17 GLN HB3 H 1.88 0.02 2 93 17 17 GLN HG2 H 2.29 0.02 2 94 17 17 GLN HG3 H 2.11 0.02 2 95 17 17 GLN HE21 H 7.46 0.02 2 96 17 17 GLN HE22 H 6.81 0.02 2 97 17 17 GLN C C 175.3 0.2 1 98 17 17 GLN CA C 54.5 0.2 1 99 17 17 GLN CB C 31.2 0.2 1 100 17 17 GLN CG C 34.3 0.2 1 101 17 17 GLN N N 121.4 0.2 1 102 17 17 GLN NE2 N 110.9 0.2 1 103 18 18 ILE H H 8.94 0.02 1 104 18 18 ILE HA H 4.64 0.02 1 105 18 18 ILE HB H 1.75 0.02 1 106 18 18 ILE HG12 H 1.18 0.02 2 107 18 18 ILE HG13 H 1.00 0.02 2 108 18 18 ILE HG2 H 0.78 0.02 1 109 18 18 ILE HD1 H 0.60 0.02 1 110 18 18 ILE C C 174.1 0.2 1 111 18 18 ILE CA C 59.0 0.2 1 112 18 18 ILE CB C 42.2 0.2 1 113 18 18 ILE CG1 C 26.4 0.2 1 114 18 18 ILE CG2 C 18.0 0.2 1 115 18 18 ILE CD1 C 14.4 0.2 1 116 18 18 ILE N N 120.0 0.2 1 117 19 19 ARG H H 8.76 0.02 1 118 19 19 ARG HA H 5.00 0.02 1 119 19 19 ARG HB2 H 1.84 0.02 2 120 19 19 ARG HB3 H 1.64 0.02 2 121 19 19 ARG HG2 H 1.30 0.02 2 122 19 19 ARG HG3 H 1.02 0.02 2 123 19 19 ARG HD2 H 3.02 0.02 2 124 19 19 ARG HD3 H 2.82 0.02 2 125 19 19 ARG C C 175.6 0.2 1 126 19 19 ARG CA C 55.3 0.2 1 127 19 19 ARG CB C 31.3 0.2 1 128 19 19 ARG CG C 26.8 0.2 1 129 19 19 ARG CD C 43.4 0.2 1 130 19 19 ARG N N 125.2 0.2 1 131 20 20 ILE H H 8.29 0.02 1 132 20 20 ILE HA H 4.74 0.02 1 133 20 20 ILE HB H 2.15 0.02 1 134 20 20 ILE HG12 H 1.05 0.02 2 135 20 20 ILE HG13 H 0.82 0.02 2 136 20 20 ILE HG2 H 1.10 0.02 1 137 20 20 ILE HD1 H 0.57 0.02 1 138 20 20 ILE C C 172.3 0.2 1 139 20 20 ILE CA C 59.5 0.2 1 140 20 20 ILE CB C 41.7 0.2 1 141 20 20 ILE CG1 C 24.9 0.2 1 142 20 20 ILE CG2 C 17.7 0.2 1 143 20 20 ILE CD1 C 13.8 0.2 1 144 20 20 ILE N N 117.7 0.2 1 145 21 21 PHE H H 9.12 0.02 1 146 21 21 PHE HA H 5.57 0.02 1 147 21 21 PHE HB2 H 2.78 0.02 2 148 21 21 PHE HB3 H 2.73 0.02 2 149 21 21 PHE C C 175.1 0.2 1 150 21 21 PHE CA C 56.2 0.2 1 151 21 21 PHE CB C 43.0 0.2 1 152 21 21 PHE N N 115.2 0.2 1 153 22 22 PHE H H 9.26 0.02 1 154 22 22 PHE HA H 5.77 0.02 1 155 22 22 PHE HB2 H 2.91 0.02 2 156 22 22 PHE HB3 H 2.85 0.02 2 157 22 22 PHE HD1 H 7.10 0.02 3 158 22 22 PHE HD2 H 7.10 0.02 3 159 22 22 PHE HE1 H 6.77 0.02 3 160 22 22 PHE HE2 H 6.77 0.02 3 161 22 22 PHE C C 174.8 0.2 1 162 22 22 PHE CA C 56.3 0.2 1 163 22 22 PHE CB C 42.1 0.2 1 164 22 22 PHE CD1 C 132.4 0.2 3 165 22 22 PHE CD2 C 132.4 0.2 3 166 22 22 PHE CE1 C 129.9 0.2 3 167 22 22 PHE CE2 C 129.9 0.2 3 168 22 22 PHE N N 117.9 0.2 1 169 23 23 LYS H H 9.32 0.02 1 170 23 23 LYS HA H 5.20 0.02 1 171 23 23 LYS HB2 H 2.01 0.02 2 172 23 23 LYS HB3 H 1.37 0.02 2 173 23 23 LYS HG2 H 1.33 0.02 2 174 23 23 LYS HG3 H 1.27 0.02 2 175 23 23 LYS HD2 H 1.60 0.02 2 176 23 23 LYS HD3 H 1.57 0.02 2 177 23 23 LYS C C 174.9 0.2 1 178 23 23 LYS CA C 55.4 0.2 1 179 23 23 LYS CB C 34.2 0.2 1 180 23 23 LYS CG C 25.0 0.2 1 181 23 23 LYS CD C 29.3 0.2 1 182 23 23 LYS N N 126.1 0.2 1 183 24 24 THR H H 8.76 0.02 1 184 24 24 THR HA H 4.93 0.02 1 185 24 24 THR HB H 4.57 0.02 1 186 24 24 THR HG2 H 1.31 0.02 1 187 24 24 THR C C 174.3 0.2 1 188 24 24 THR CA C 59.6 0.2 1 189 24 24 THR CB C 70.3 0.2 1 190 24 24 THR CG2 C 20.6 0.2 1 191 24 24 THR N N 119.8 0.2 1 192 25 25 MET H H 9.15 0.02 1 193 25 25 MET HA H 4.19 0.02 1 194 25 25 MET HB2 H 2.75 0.02 2 195 25 25 MET HB3 H 2.67 0.02 2 196 25 25 MET HE H 2.15 0.02 1 197 25 25 MET C C 176.5 0.2 1 198 25 25 MET CA C 57.6 0.2 1 199 25 25 MET CB C 32.2 0.2 1 200 25 25 MET CE C 16.9 0.2 1 201 25 25 MET N N 120.7 0.2 1 202 26 26 LYS H H 8.30 0.02 1 203 26 26 LYS C C 176.0 0.2 1 204 26 26 LYS CA C 56.9 0.2 1 205 26 26 LYS CB C 33.5 0.2 1 206 26 26 LYS CG C 25.1 0.2 1 207 26 26 LYS CD C 29.0 0.2 1 208 26 26 LYS N N 115.4 0.2 1 209 27 27 GLN H H 7.91 0.02 1 210 27 27 GLN HA H 4.73 0.02 1 211 27 27 GLN HB2 H 2.20 0.02 2 212 27 27 GLN HB3 H 2.08 0.02 2 213 27 27 GLN HG2 H 2.29 0.02 2 214 27 27 GLN HG3 H 2.29 0.02 2 215 27 27 GLN HE21 H 7.52 0.02 2 216 27 27 GLN HE22 H 7.00 0.02 2 217 27 27 GLN C C 174.1 0.2 1 218 27 27 GLN CA C 55.2 0.2 1 219 27 27 GLN CB C 31.5 0.2 1 220 27 27 GLN CG C 33.2 0.2 1 221 27 27 GLN N N 117.2 0.2 1 222 27 27 GLN NE2 N 111.6 0.2 1 223 28 28 VAL H H 8.69 0.02 1 224 28 28 VAL HB H 2.02 0.02 1 225 28 28 VAL HG1 H 0.84 0.02 2 226 28 28 VAL HG2 H 0.92 0.02 2 227 28 28 VAL C C 176.0 0.2 1 228 28 28 VAL CA C 62.2 0.2 1 229 28 28 VAL CB C 32.3 0.2 1 230 28 28 VAL CG1 C 21.7 0.2 2 231 28 28 VAL CG2 C 21.2 0.2 2 232 28 28 VAL N N 122.8 0.2 1 233 29 29 VAL H H 9.73 0.02 1 234 29 29 VAL HB H 2.33 0.02 1 235 29 29 VAL HG1 H 1.08 0.02 2 236 29 29 VAL HG2 H 1.08 0.02 2 237 29 29 VAL CA C 59.1 0.2 1 238 29 29 VAL CB C 34.8 0.2 1 239 29 29 VAL CG1 C 20.4 0.2 2 240 29 29 VAL CG2 C 20.4 0.2 2 241 29 29 VAL N N 128.9 0.2 1 242 30 30 PRO HA H 4.67 0.02 1 243 30 30 PRO HB2 H 2.12 0.02 2 244 30 30 PRO HB3 H 1.88 0.02 2 245 30 30 PRO HG2 H 2.28 0.02 2 246 30 30 PRO HG3 H 2.22 0.02 2 247 30 30 PRO HD2 H 4.17 0.02 2 248 30 30 PRO HD3 H 4.03 0.02 2 249 30 30 PRO C C 175.4 0.2 1 250 30 30 PRO CA C 61.7 0.2 1 251 30 30 PRO CB C 32.1 0.2 1 252 30 30 PRO CG C 26.9 0.2 1 253 30 30 PRO CD C 51.0 0.2 1 254 31 31 ALA H H 9.01 0.02 1 255 31 31 ALA HA H 4.60 0.02 1 256 31 31 ALA HB H 1.20 0.02 1 257 31 31 ALA C C 175.3 0.2 1 258 31 31 ALA CA C 50.5 0.2 1 259 31 31 ALA CB C 22.2 0.2 1 260 31 31 ALA N N 123.4 0.2 1 261 32 32 LYS H H 8.05 0.02 1 262 32 32 LYS HA H 4.58 0.02 1 263 32 32 LYS HB2 H 1.74 0.02 2 264 32 32 LYS HB3 H 1.64 0.02 2 265 32 32 LYS HG2 H 1.45 0.02 2 266 32 32 LYS HG3 H 1.26 0.02 2 267 32 32 LYS HE2 H 2.93 0.02 2 268 32 32 LYS HE3 H 2.93 0.02 2 269 32 32 LYS C C 175.2 0.2 1 270 32 32 LYS CA C 55.4 0.2 1 271 32 32 LYS CB C 33.0 0.2 1 272 32 32 LYS CG C 24.5 0.2 1 273 32 32 LYS CE C 41.7 0.2 1 274 32 32 LYS N N 120.2 0.2 1 275 33 33 ALA H H 9.37 0.02 1 276 33 33 ALA HA H 4.72 0.02 1 277 33 33 ALA HB H 1.19 0.02 1 278 33 33 ALA C C 175.1 0.2 1 279 33 33 ALA CA C 50.2 0.2 1 280 33 33 ALA CB C 24.1 0.2 1 281 33 33 ALA N N 128.1 0.2 1 282 34 34 VAL H H 8.11 0.02 1 283 34 34 VAL HA H 4.24 0.02 1 284 34 34 VAL HB H 1.89 0.02 1 285 34 34 VAL HG1 H 0.95 0.02 2 286 34 34 VAL HG2 H 0.95 0.02 2 287 34 34 VAL C C 176.9 0.2 1 288 34 34 VAL CA C 61.6 0.2 1 289 34 34 VAL CB C 32.4 0.2 1 290 34 34 VAL CG1 C 21.5 0.2 2 291 34 34 VAL CG2 C 21.5 0.2 2 292 34 34 VAL N N 121.4 0.2 1 293 35 35 CYS H H 8.87 0.02 1 294 35 35 CYS HA H 3.71 0.02 1 295 35 35 CYS HB2 H 2.92 0.02 2 296 35 35 CYS HB3 H 2.92 0.02 2 297 35 35 CYS C C 175.1 0.2 1 298 35 35 CYS CA C 62.1 0.2 1 299 35 35 CYS CB C 26.8 0.2 1 300 35 35 CYS N N 126.8 0.2 1 301 36 36 GLY H H 9.16 0.02 1 302 36 36 GLY HA2 H 4.46 0.02 2 303 36 36 GLY HA3 H 3.53 0.02 2 304 36 36 GLY C C 174.2 0.2 1 305 36 36 GLY CA C 44.6 0.2 1 306 36 36 GLY N N 113.0 0.2 1 307 37 37 SER H H 7.67 0.02 1 308 37 37 SER HA H 4.72 0.02 1 309 37 37 SER HB2 H 3.94 0.02 2 310 37 37 SER HB3 H 3.94 0.02 2 311 37 37 SER C C 173.2 0.2 1 312 37 37 SER CA C 57.9 0.2 1 313 37 37 SER CB C 64.7 0.2 1 314 37 37 SER N N 116.3 0.2 1 315 38 38 THR H H 8.98 0.02 1 316 38 38 THR HA H 5.61 0.02 1 317 38 38 THR HG2 H 1.21 0.02 1 318 38 38 THR CA C 60.2 0.2 1 319 38 38 THR CB C 71.6 0.2 1 320 38 38 THR CG2 C 21.4 0.2 1 321 38 38 THR N N 111.4 0.2 1 322 39 39 VAL HA H 3.20 0.02 1 323 39 39 VAL HB H 2.28 0.02 1 324 39 39 VAL HG1 H 0.46 0.02 2 325 39 39 VAL HG2 H 0.46 0.02 2 326 39 39 VAL CA C 67.2 0.2 1 327 39 39 VAL CB C 30.7 0.2 1 328 39 39 VAL CG1 C 20.4 0.2 2 329 39 39 VAL CG2 C 20.4 0.2 2 330 40 40 LEU HG H 0.91 0.02 1 331 40 40 LEU HD1 H 0.57 0.02 2 332 40 40 LEU HD2 H 0.57 0.02 2 333 40 40 LEU C C 175.9 0.2 1 334 40 40 LEU CA C 57.9 0.2 1 335 40 40 LEU CG C 27.6 0.2 1 336 40 40 LEU CD1 C 25.7 0.2 2 337 40 40 LEU CD2 C 25.7 0.2 2 338 40 40 LEU N N 120.0 0.2 1 339 41 41 ASP H H 7.78 0.02 1 340 41 41 ASP HB2 H 2.99 0.02 2 341 41 41 ASP HB3 H 2.73 0.02 2 342 41 41 ASP C C 179.0 0.2 1 343 41 41 ASP CA C 57.6 0.2 1 344 41 41 ASP CB C 40.9 0.2 1 345 41 41 ASP N N 119.4 0.2 1 346 42 42 VAL H H 8.43 0.02 1 347 42 42 VAL HA H 3.63 0.02 1 348 42 42 VAL HB H 2.24 0.02 1 349 42 42 VAL HG1 H 1.12 0.02 2 350 42 42 VAL HG2 H 0.96 0.02 2 351 42 42 VAL C C 179.7 0.2 1 352 42 42 VAL CA C 65.9 0.2 1 353 42 42 VAL CB C 31.7 0.2 1 354 42 42 VAL CG1 C 22.7 0.2 2 355 42 42 VAL CG2 C 22.5 0.2 2 356 42 42 VAL N N 118.4 0.2 1 357 43 43 ALA H H 8.36 0.02 1 358 43 43 ALA HA H 3.26 0.02 1 359 43 43 ALA HB H 1.12 0.02 1 360 43 43 ALA C C 179.4 0.2 1 361 43 43 ALA CA C 56.0 0.2 1 362 43 43 ALA CB C 17.2 0.2 1 363 43 43 ALA N N 123.9 0.2 1 364 44 44 HIS H H 8.03 0.02 1 365 44 44 HIS HD2 H 7.15 0.02 1 366 44 44 HIS C C 178.8 0.2 1 367 44 44 HIS CA C 57.3 0.2 1 368 44 44 HIS CB C 29.1 0.2 1 369 44 44 HIS CD2 C 118.0 0.2 1 370 44 44 HIS N N 116.2 0.2 1 371 45 45 LYS H H 8.49 0.02 1 372 45 45 LYS HA H 4.25 0.02 1 373 45 45 LYS HB2 H 2.00 0.02 2 374 45 45 LYS HB3 H 2.00 0.02 2 375 45 45 LYS HG2 H 1.65 0.02 2 376 45 45 LYS HG3 H 1.59 0.02 2 377 45 45 LYS HD2 H 1.73 0.02 2 378 45 45 LYS HD3 H 1.68 0.02 2 379 45 45 LYS HE2 H 3.05 0.02 2 380 45 45 LYS HE3 H 3.05 0.02 2 381 45 45 LYS C C 177.1 0.2 1 382 45 45 LYS CA C 57.7 0.2 1 383 45 45 LYS CB C 32.7 0.2 1 384 45 45 LYS CG C 25.6 0.2 1 385 45 45 LYS CD C 28.5 0.2 1 386 45 45 LYS N N 119.0 0.2 1 387 46 46 ASN H H 7.65 0.02 1 388 46 46 ASN HA H 4.95 0.02 1 389 46 46 ASN HB2 H 3.06 0.02 2 390 46 46 ASN HB3 H 2.47 0.02 2 391 46 46 ASN C C 173.8 0.2 1 392 46 46 ASN CA C 53.2 0.2 1 393 46 46 ASN CB C 40.6 0.2 1 394 46 46 ASN N N 114.6 0.2 1 395 47 47 GLY H H 7.75 0.02 1 396 47 47 GLY HA2 H 3.96 0.02 2 397 47 47 GLY HA3 H 3.89 0.02 2 398 47 47 GLY C C 174.1 0.2 1 399 47 47 GLY CA C 47.0 0.2 1 400 47 47 GLY N N 107.3 0.2 1 401 48 48 VAL H H 8.07 0.02 1 402 48 48 VAL HA H 3.81 0.02 1 403 48 48 VAL HB H 1.28 0.02 1 404 48 48 VAL HG1 H 0.57 0.02 2 405 48 48 VAL HG2 H 0.33 0.02 2 406 48 48 VAL C C 175.8 0.2 1 407 48 48 VAL CA C 61.5 0.2 1 408 48 48 VAL CB C 32.1 0.2 1 409 48 48 VAL CG1 C 20.7 0.2 2 410 48 48 VAL CG2 C 19.4 0.2 2 411 48 48 VAL N N 120.9 0.2 1 412 49 49 ASP H H 8.73 0.02 1 413 49 49 ASP HA H 4.44 0.02 1 414 49 49 ASP HB2 H 2.74 0.02 2 415 49 49 ASP HB3 H 2.56 0.02 2 416 49 49 ASP C C 173.8 0.2 1 417 49 49 ASP CA C 54.1 0.2 1 418 49 49 ASP CB C 39.2 0.2 1 419 49 49 ASP N N 128.6 0.2 1 420 50 50 LEU H H 7.67 0.02 1 421 50 50 LEU HA H 4.45 0.02 1 422 50 50 LEU HB2 H 1.49 0.02 2 423 50 50 LEU HB3 H 0.88 0.02 2 424 50 50 LEU HG H 0.97 0.02 1 425 50 50 LEU C C 174.5 0.2 1 426 50 50 LEU CA C 53.8 0.2 1 427 50 50 LEU CB C 44.1 0.2 1 428 50 50 LEU CG C 24.5 0.2 1 429 50 50 LEU N N 128.0 0.2 1 430 51 51 GLU H H 8.99 0.02 1 431 51 51 GLU CA C 58.3 0.2 1 432 51 51 GLU CB C 31.4 0.2 1 433 51 51 GLU N N 128.2 0.2 1 434 64 64 HIS CA C 55.5 0.2 1 435 65 65 VAL H H 9.42 0.02 1 436 65 65 VAL HB H 2.14 0.02 1 437 65 65 VAL HG1 H 1.09 0.02 2 438 65 65 VAL HG2 H 0.91 0.02 2 439 65 65 VAL C C 172.8 0.2 1 440 65 65 VAL CA C 59.4 0.2 1 441 65 65 VAL CB C 37.2 0.2 1 442 65 65 VAL CG1 C 23.4 0.2 2 443 65 65 VAL CG2 C 18.3 0.2 2 444 65 65 VAL N N 119.6 0.2 1 445 66 66 ILE H H 8.99 0.02 1 446 66 66 ILE HB H 1.43 0.02 1 447 66 66 ILE HG12 H 1.22 0.02 2 448 66 66 ILE HG13 H 1.06 0.02 2 449 66 66 ILE HG2 H 0.83 0.02 1 450 66 66 ILE HD1 H 0.80 0.02 1 451 66 66 ILE C C 176.2 0.2 1 452 66 66 ILE CA C 61.8 0.2 1 453 66 66 ILE CB C 40.8 0.2 1 454 66 66 ILE CG1 C 28.1 0.2 1 455 66 66 ILE CG2 C 17.1 0.2 1 456 66 66 ILE CD1 C 14.7 0.2 1 457 66 66 ILE N N 120.2 0.2 1 458 67 67 LEU H H 8.17 0.02 1 459 67 67 LEU HA H 4.53 0.02 1 460 67 67 LEU HB2 H 2.26 0.02 2 461 67 67 LEU HB3 H 2.07 0.02 2 462 67 67 LEU HG H 0.88 0.02 1 463 67 67 LEU HD1 H 1.16 0.02 2 464 67 67 LEU HD2 H 1.16 0.02 2 465 67 67 LEU C C 179.1 0.2 1 466 67 67 LEU CA C 55.8 0.2 1 467 67 67 LEU CB C 43.9 0.2 1 468 67 67 LEU CG C 27.0 0.2 1 469 67 67 LEU CD1 C 24.9 0.2 2 470 67 67 LEU CD2 C 24.9 0.2 2 471 67 67 LEU N N 129.7 0.2 1 472 68 68 GLU H H 9.42 0.02 1 473 68 68 GLU HA H 4.34 0.02 1 474 68 68 GLU HB2 H 2.15 0.02 2 475 68 68 GLU HB3 H 2.11 0.02 2 476 68 68 GLU HG2 H 2.57 0.02 2 477 68 68 GLU HG3 H 2.15 0.02 2 478 68 68 GLU C C 177.2 0.2 1 479 68 68 GLU CA C 56.4 0.2 1 480 68 68 GLU CB C 31.2 0.2 1 481 68 68 GLU CG C 37.7 0.2 1 482 68 68 GLU N N 120.3 0.2 1 483 69 69 GLU H H 9.18 0.02 1 484 69 69 GLU HA H 4.02 0.02 1 485 69 69 GLU HB2 H 2.18 0.02 2 486 69 69 GLU HB3 H 2.06 0.02 2 487 69 69 GLU HG2 H 2.32 0.02 2 488 69 69 GLU HG3 H 2.26 0.02 2 489 69 69 GLU CA C 61.5 0.2 1 490 69 69 GLU CB C 27.2 0.2 1 491 69 69 GLU CG C 36.1 0.2 1 492 69 69 GLU N N 123.6 0.2 1 493 70 70 PRO HA H 4.24 0.02 1 494 70 70 PRO HB2 H 2.11 0.02 2 495 70 70 PRO HB3 H 1.96 0.02 2 496 70 70 PRO HG2 H 2.31 0.02 2 497 70 70 PRO HG3 H 1.88 0.02 2 498 70 70 PRO HD2 H 3.90 0.02 2 499 70 70 PRO HD3 H 3.59 0.02 2 500 70 70 PRO C C 179.7 0.2 1 501 70 70 PRO CA C 66.2 0.2 1 502 70 70 PRO CB C 28.5 0.2 1 503 70 70 PRO CG C 30.3 0.2 1 504 70 70 PRO CD C 50.1 0.2 1 505 71 71 LEU H H 6.85 0.02 1 506 71 71 LEU HA H 4.17 0.02 1 507 71 71 LEU HB2 H 1.63 0.02 2 508 71 71 LEU HB3 H 1.43 0.02 2 509 71 71 LEU HG H 1.23 0.02 1 510 71 71 LEU HD1 H 0.55 0.02 2 511 71 71 LEU HD2 H 0.34 0.02 2 512 71 71 LEU C C 177.5 0.2 1 513 71 71 LEU CA C 57.0 0.2 1 514 71 71 LEU CB C 40.9 0.2 1 515 71 71 LEU CG C 26.7 0.2 1 516 71 71 LEU CD1 C 22.2 0.2 2 517 71 71 LEU CD2 C 25.9 0.2 2 518 71 71 LEU N N 116.8 0.2 1 519 72 72 TYR H H 8.06 0.02 1 520 72 72 TYR HA H 3.67 0.02 1 521 72 72 TYR HB2 H 3.20 0.02 2 522 72 72 TYR HB3 H 2.82 0.02 2 523 72 72 TYR HD1 H 6.88 0.02 3 524 72 72 TYR HD2 H 6.88 0.02 3 525 72 72 TYR HE1 H 6.75 0.02 3 526 72 72 TYR HE2 H 6.75 0.02 3 527 72 72 TYR C C 178.1 0.2 1 528 72 72 TYR CA C 62.4 0.2 1 529 72 72 TYR CB C 38.7 0.2 1 530 72 72 TYR CD1 C 132.3 0.2 3 531 72 72 TYR CD2 C 132.3 0.2 3 532 72 72 TYR CE1 C 119.3 0.2 3 533 72 72 TYR CE2 C 119.3 0.2 3 534 72 72 TYR N N 118.3 0.2 1 535 73 73 ARG H H 8.51 0.02 1 536 73 73 ARG HA H 4.09 0.02 1 537 73 73 ARG HB2 H 2.00 0.02 2 538 73 73 ARG HB3 H 1.91 0.02 2 539 73 73 ARG HG2 H 1.91 0.02 2 540 73 73 ARG HG3 H 1.82 0.02 2 541 73 73 ARG HD2 H 3.29 0.02 2 542 73 73 ARG HD3 H 3.29 0.02 2 543 73 73 ARG CA C 58.0 0.2 1 544 73 73 ARG CB C 30.0 0.2 1 545 73 73 ARG CG C 27.3 0.2 1 546 73 73 ARG N N 115.0 0.2 1 547 74 74 LYS H H 7.63 0.02 1 548 74 74 LYS HA H 4.11 0.02 1 549 74 74 LYS HG2 H 1.63 0.02 2 550 74 74 LYS HG3 H 1.52 0.02 2 551 74 74 LYS HD2 H 1.68 0.02 2 552 74 74 LYS HD3 H 1.68 0.02 2 553 74 74 LYS HE2 H 3.02 0.02 2 554 74 74 LYS HE3 H 3.02 0.02 2 555 74 74 LYS C C 178.3 0.2 1 556 74 74 LYS CA C 58.3 0.2 1 557 74 74 LYS CB C 32.8 0.2 1 558 74 74 LYS CG C 24.8 0.2 1 559 74 74 LYS CD C 29.0 0.2 1 560 74 74 LYS N N 119.1 0.2 1 561 75 75 LEU H H 7.62 0.02 1 562 75 75 LEU HA H 4.19 0.02 1 563 75 75 LEU HB2 H 1.84 0.02 2 564 75 75 LEU HB3 H 1.34 0.02 2 565 75 75 LEU HG H 0.66 0.02 1 566 75 75 LEU HD1 H 0.93 0.02 2 567 75 75 LEU HD2 H 0.93 0.02 2 568 75 75 LEU C C 178.3 0.2 1 569 75 75 LEU CA C 55.7 0.2 1 570 75 75 LEU CB C 41.7 0.2 1 571 75 75 LEU CG C 26.5 0.2 1 572 75 75 LEU CD1 C 22.0 0.2 2 573 75 75 LEU CD2 C 22.0 0.2 2 574 75 75 LEU N N 117.5 0.2 1 575 76 76 GLY H H 7.42 0.02 1 576 76 76 GLY HA2 H 4.14 0.02 2 577 76 76 GLY HA3 H 3.73 0.02 2 578 76 76 GLY C C 172.6 0.2 1 579 76 76 GLY CA C 44.1 0.2 1 580 76 76 GLY N N 106.3 0.2 1 581 77 77 GLU H H 8.34 0.02 1 582 77 77 GLU HA H 4.39 0.02 1 583 77 77 GLU HB2 H 2.14 0.02 2 584 77 77 GLU HB3 H 1.90 0.02 2 585 77 77 GLU HG2 H 2.46 0.02 2 586 77 77 GLU HG3 H 2.46 0.02 2 587 77 77 GLU CA C 55.0 0.2 1 588 77 77 GLU CB C 29.8 0.2 1 589 77 77 GLU CG C 36.4 0.2 1 590 77 77 GLU N N 118.8 0.2 1 591 78 78 PRO HA H 4.26 0.02 1 592 78 78 PRO HB2 H 1.83 0.02 2 593 78 78 PRO HB3 H 1.83 0.02 2 594 78 78 PRO HG2 H 1.67 0.02 2 595 78 78 PRO HG3 H 1.67 0.02 2 596 78 78 PRO HD2 H 3.69 0.02 2 597 78 78 PRO HD3 H 3.69 0.02 2 598 78 78 PRO C C 174.9 0.2 1 599 78 78 PRO CA C 62.2 0.2 1 600 78 78 PRO CB C 32.0 0.2 1 601 78 78 PRO CG C 26.7 0.2 1 602 79 79 SER H H 8.19 0.02 1 603 79 79 SER HA H 4.42 0.02 1 604 79 79 SER HB2 H 4.32 0.02 2 605 79 79 SER HB3 H 4.17 0.02 2 606 79 79 SER C C 174.1 0.2 1 607 79 79 SER CA C 57.9 0.2 1 608 79 79 SER CB C 65.0 0.2 1 609 79 79 SER N N 114.5 0.2 1 610 80 80 ASP H H 8.87 0.02 1 611 80 80 ASP HA H 4.52 0.02 1 612 80 80 ASP HB2 H 2.88 0.02 2 613 80 80 ASP HB3 H 2.72 0.02 2 614 80 80 ASP CA C 57.8 0.2 1 615 80 80 ASP CB C 39.7 0.2 1 616 80 80 ASP N N 121.2 0.2 1 617 81 81 LYS H H 8.38 0.02 1 618 81 81 LYS HA H 4.17 0.02 1 619 81 81 LYS HB2 H 1.89 0.02 2 620 81 81 LYS HB3 H 1.75 0.02 2 621 81 81 LYS HD2 H 1.81 0.02 2 622 81 81 LYS HD3 H 1.81 0.02 2 623 81 81 LYS HE2 H 3.09 0.02 2 624 81 81 LYS HE3 H 3.09 0.02 2 625 81 81 LYS CB C 32.5 0.2 1 626 81 81 LYS CD C 28.8 0.2 1 627 81 81 LYS N N 118.8 0.2 1 628 82 82 GLU H H 7.62 0.02 1 629 82 82 GLU HB2 H 2.18 0.02 2 630 82 82 GLU HB3 H 2.02 0.02 2 631 82 82 GLU C C 178.0 0.2 1 632 82 82 GLU CA C 59.7 0.2 1 633 82 82 GLU CB C 28.7 0.2 1 634 82 82 GLU CG C 35.7 0.2 1 635 82 82 GLU N N 119.3 0.2 1 636 83 83 TYR H H 8.91 0.02 1 637 83 83 TYR HA H 4.17 0.02 1 638 83 83 TYR HB2 H 3.20 0.02 2 639 83 83 TYR HB3 H 3.11 0.02 2 640 83 83 TYR HD1 H 7.15 0.02 3 641 83 83 TYR HD2 H 7.15 0.02 3 642 83 83 TYR HE1 H 6.88 0.02 3 643 83 83 TYR HE2 H 6.88 0.02 3 644 83 83 TYR C C 178.4 0.2 1 645 83 83 TYR CA C 62.1 0.2 1 646 83 83 TYR CB C 37.9 0.2 1 647 83 83 TYR CD1 C 133.0 0.2 3 648 83 83 TYR CD2 C 133.0 0.2 3 649 83 83 TYR CE1 C 118.5 0.2 3 650 83 83 TYR CE2 C 118.5 0.2 3 651 83 83 TYR N N 119.1 0.2 1 652 84 84 ASP H H 7.96 0.02 1 653 84 84 ASP HA H 4.39 0.02 1 654 84 84 ASP HB2 H 2.84 0.02 2 655 84 84 ASP HB3 H 2.70 0.02 2 656 84 84 ASP C C 178.6 0.2 1 657 84 84 ASP CA C 57.4 0.2 1 658 84 84 ASP CB C 40.7 0.2 1 659 84 84 ASP N N 117.7 0.2 1 660 85 85 LEU H H 7.49 0.02 1 661 85 85 LEU C C 180.7 0.2 1 662 85 85 LEU CA C 57.5 0.2 1 663 85 85 LEU CB C 42.4 0.2 1 664 85 85 LEU N N 120.1 0.2 1 665 86 86 ILE H H 8.72 0.02 1 666 86 86 ILE HA H 3.39 0.02 1 667 86 86 ILE HB H 1.96 0.02 1 668 86 86 ILE HG12 H 1.82 0.02 2 669 86 86 ILE HG13 H 0.78 0.02 2 670 86 86 ILE HG2 H 0.85 0.02 1 671 86 86 ILE HD1 H 0.93 0.02 1 672 86 86 ILE C C 177.6 0.2 1 673 86 86 ILE CA C 64.7 0.2 1 674 86 86 ILE CB C 37.7 0.2 1 675 86 86 ILE CG1 C 29.7 0.2 1 676 86 86 ILE CG2 C 18.4 0.2 1 677 86 86 ILE CD1 C 14.1 0.2 1 678 86 86 ILE N N 122.7 0.2 1 679 87 87 ASP H H 7.91 0.02 1 680 87 87 ASP HA H 4.34 0.02 1 681 87 87 ASP HB2 H 2.70 0.02 2 682 87 87 ASP HB3 H 2.62 0.02 2 683 87 87 ASP C C 177.4 0.2 1 684 87 87 ASP CA C 56.5 0.2 1 685 87 87 ASP CB C 41.4 0.2 1 686 87 87 ASP N N 116.7 0.2 1 687 88 88 GLN H H 7.08 0.02 1 688 88 88 GLN HA H 4.34 0.02 1 689 88 88 GLN HB2 H 2.37 0.02 2 690 88 88 GLN HB3 H 1.91 0.02 2 691 88 88 GLN HG2 H 2.51 0.02 2 692 88 88 GLN HG3 H 2.37 0.02 2 693 88 88 GLN HE21 H 7.66 0.02 2 694 88 88 GLN HE22 H 6.98 0.02 2 695 88 88 GLN C C 175.6 0.2 1 696 88 88 GLN CA C 54.7 0.2 1 697 88 88 GLN CB C 29.6 0.2 1 698 88 88 GLN CG C 33.8 0.2 1 699 88 88 GLN N N 113.2 0.2 1 700 88 88 GLN NE2 N 112.8 0.2 1 701 89 89 ALA H H 7.85 0.02 1 702 89 89 ALA HA H 4.31 0.02 1 703 89 89 ALA HB H 1.20 0.02 1 704 89 89 ALA C C 177.1 0.2 1 705 89 89 ALA CA C 51.5 0.2 1 706 89 89 ALA CB C 18.9 0.2 1 707 89 89 ALA N N 124.4 0.2 1 708 90 90 PHE H H 8.52 0.02 1 709 90 90 PHE HA H 4.42 0.02 1 710 90 90 PHE HB2 H 3.21 0.02 2 711 90 90 PHE HB3 H 2.99 0.02 2 712 90 90 PHE HD1 H 7.33 0.02 3 713 90 90 PHE HD2 H 7.33 0.02 3 714 90 90 PHE C C 176.8 0.2 1 715 90 90 PHE CA C 58.7 0.2 1 716 90 90 PHE CB C 39.0 0.2 1 717 90 90 PHE CD1 C 129.8 0.2 3 718 90 90 PHE CD2 C 129.8 0.2 3 719 90 90 PHE N N 122.9 0.2 1 720 91 91 GLY H H 8.44 0.02 1 721 91 91 GLY HA2 H 3.57 0.02 2 722 91 91 GLY HA3 H 3.43 0.02 2 723 91 91 GLY C C 174.2 0.2 1 724 91 91 GLY CA C 45.8 0.2 1 725 91 91 GLY N N 113.2 0.2 1 726 92 92 ALA H H 7.26 0.02 1 727 92 92 ALA HA H 4.13 0.02 1 728 92 92 ALA HB H 1.33 0.02 1 729 92 92 ALA C C 177.8 0.2 1 730 92 92 ALA CA C 53.3 0.2 1 731 92 92 ALA CB C 19.4 0.2 1 732 92 92 ALA N N 119.5 0.2 1 733 93 93 THR H H 9.55 0.02 1 734 93 93 THR HB H 5.07 0.02 1 735 93 93 THR C C 176.3 0.2 1 736 93 93 THR CA C 59.9 0.2 1 737 93 93 THR CB C 62.0 0.2 1 738 93 93 THR N N 113.2 0.2 1 739 94 94 GLY H H 8.75 0.02 1 740 94 94 GLY HA2 H 4.14 0.02 2 741 94 94 GLY HA3 H 3.85 0.02 2 742 94 94 GLY C C 174.1 0.2 1 743 94 94 GLY CA C 45.9 0.2 1 744 94 94 GLY N N 107.1 0.2 1 745 95 95 THR H H 7.67 0.02 1 746 95 95 THR HA H 3.48 0.02 1 747 95 95 THR HB H 4.10 0.02 1 748 95 95 THR HG2 H 0.62 0.02 1 749 95 95 THR C C 174.7 0.2 1 750 95 95 THR CA C 59.3 0.2 1 751 95 95 THR CB C 66.4 0.2 1 752 95 95 THR CG2 C 20.9 0.2 1 753 95 95 THR N N 106.6 0.2 1 754 96 96 SER H H 7.14 0.02 1 755 96 96 SER HA H 4.17 0.02 1 756 96 96 SER HB2 H 4.16 0.02 2 757 96 96 SER HB3 H 3.97 0.02 2 758 96 96 SER C C 174.0 0.2 1 759 96 96 SER CA C 62.1 0.2 1 760 96 96 SER CB C 64.7 0.2 1 761 96 96 SER N N 121.2 0.2 1 762 97 97 ARG H H 9.55 0.02 1 763 97 97 ARG CA C 51.9 0.2 1 764 97 97 ARG CB C 35.2 0.2 1 765 97 97 ARG N N 118.7 0.2 1 766 98 98 LEU CA C 54.3 0.2 1 767 98 98 LEU CB C 41.3 0.2 1 768 99 99 GLY CA C 46.2 0.2 1 769 102 102 LEU HB2 H 2.05 0.02 2 770 102 102 LEU HB3 H 1.28 0.02 2 771 102 102 LEU HG H 0.91 0.02 1 772 102 102 LEU HD1 H 0.88 0.02 2 773 102 102 LEU HD2 H 0.88 0.02 2 774 102 102 LEU C C 174.4 0.2 1 775 102 102 LEU CA C 52.6 0.2 1 776 102 102 LEU CB C 43.6 0.2 1 777 102 102 LEU CG C 27.6 0.2 1 778 102 102 LEU CD1 C 23.1 0.2 2 779 102 102 LEU CD2 C 23.1 0.2 2 780 103 103 ARG H H 8.71 0.02 1 781 103 103 ARG HA H 4.32 0.02 1 782 103 103 ARG HB2 H 1.63 0.02 2 783 103 103 ARG HB3 H 1.39 0.02 2 784 103 103 ARG HG2 H 1.48 0.02 2 785 103 103 ARG HG3 H 1.25 0.02 2 786 103 103 ARG HD2 H 3.08 0.02 2 787 103 103 ARG HD3 H 3.02 0.02 2 788 103 103 ARG C C 174.2 0.2 1 789 103 103 ARG CA C 52.2 0.2 1 790 103 103 ARG CB C 30.2 0.2 1 791 103 103 ARG CG C 27.2 0.2 1 792 103 103 ARG CD C 42.9 0.2 1 793 103 103 ARG N N 124.1 0.2 1 794 104 104 VAL H H 8.56 0.02 1 795 104 104 VAL HA H 1.53 0.02 1 796 104 104 VAL HB H 1.69 0.02 1 797 104 104 VAL HG1 H 0.58 0.02 2 798 104 104 VAL HG2 H 0.50 0.02 2 799 104 104 VAL C C 175.6 0.2 1 800 104 104 VAL CA C 63.4 0.2 1 801 104 104 VAL CB C 31.3 0.2 1 802 104 104 VAL CG1 C 22.0 0.2 2 803 104 104 VAL CG2 C 22.1 0.2 2 804 104 104 VAL N N 122.7 0.2 1 805 105 105 ASP H H 6.37 0.02 1 806 105 105 ASP HA H 4.71 0.02 1 807 105 105 ASP HB2 H 3.20 0.02 2 808 105 105 ASP HB3 H 2.61 0.02 2 809 105 105 ASP C C 176.2 0.2 1 810 105 105 ASP CA C 52.7 0.2 1 811 105 105 ASP CB C 42.5 0.2 1 812 105 105 ASP N N 127.0 0.2 1 813 106 106 LYS H H 8.73 0.02 1 814 106 106 LYS HA H 3.97 0.02 1 815 106 106 LYS HB2 H 1.94 0.02 2 816 106 106 LYS HB3 H 1.89 0.02 2 817 106 106 LYS C C 178.3 0.2 1 818 106 106 LYS CA C 59.4 0.2 1 819 106 106 LYS CB C 31.9 0.2 1 820 106 106 LYS CG C 24.9 0.2 1 821 106 106 LYS CD C 29.0 0.2 1 822 106 106 LYS N N 117.2 0.2 1 823 107 107 SER H H 8.96 0.02 1 824 107 107 SER C C 175.2 0.2 1 825 107 107 SER CA C 61.2 0.2 1 826 107 107 SER CB C 63.3 0.2 1 827 107 107 SER N N 116.9 0.2 1 828 108 108 PHE H H 8.76 0.02 1 829 108 108 PHE HA H 4.41 0.02 1 830 108 108 PHE HB2 H 3.73 0.02 2 831 108 108 PHE HB3 H 3.28 0.02 2 832 108 108 PHE HD1 H 7.46 0.02 3 833 108 108 PHE HD2 H 7.46 0.02 3 834 108 108 PHE C C 174.3 0.2 1 835 108 108 PHE CA C 57.6 0.2 1 836 108 108 PHE CB C 38.4 0.2 1 837 108 108 PHE CD1 C 131.0 0.2 3 838 108 108 PHE CD2 C 131.0 0.2 3 839 108 108 PHE N N 122.0 0.2 1 840 109 109 GLU H H 7.37 0.02 1 841 109 109 GLU HA H 4.02 0.02 1 842 109 109 GLU HB2 H 2.16 0.02 2 843 109 109 GLU HB3 H 2.09 0.02 2 844 109 109 GLU HG2 H 2.42 0.02 2 845 109 109 GLU HG3 H 2.42 0.02 2 846 109 109 GLU C C 177.5 0.2 1 847 109 109 GLU CA C 59.4 0.2 1 848 109 109 GLU CB C 29.4 0.2 1 849 109 109 GLU CG C 35.4 0.2 1 850 109 109 GLU N N 119.5 0.2 1 851 110 110 ASN H H 9.74 0.02 1 852 110 110 ASN HA H 4.36 0.02 1 853 110 110 ASN HB2 H 3.37 0.02 2 854 110 110 ASN HB3 H 3.20 0.02 2 855 110 110 ASN HD21 H 7.81 0.02 2 856 110 110 ASN HD22 H 7.10 0.02 2 857 110 110 ASN C C 173.5 0.2 1 858 110 110 ASN CA C 55.6 0.2 1 859 110 110 ASN CB C 37.2 0.2 1 860 110 110 ASN N N 120.0 0.2 1 861 110 110 ASN ND2 N 114.5 0.2 1 862 111 111 ALA H H 8.80 0.02 1 863 111 111 ALA HA H 4.25 0.02 1 864 111 111 ALA HB H 1.25 0.02 1 865 111 111 ALA C C 175.6 0.2 1 866 111 111 ALA CA C 52.8 0.2 1 867 111 111 ALA CB C 21.0 0.2 1 868 111 111 ALA N N 123.6 0.2 1 869 112 112 VAL H H 7.69 0.02 1 870 112 112 VAL HA H 4.53 0.02 1 871 112 112 VAL HB H 1.68 0.02 1 872 112 112 VAL HG1 H 0.66 0.02 2 873 112 112 VAL HG2 H 0.76 0.02 2 874 112 112 VAL C C 176.6 0.2 1 875 112 112 VAL CA C 60.7 0.2 1 876 112 112 VAL CB C 33.0 0.2 1 877 112 112 VAL CG1 C 21.4 0.2 . 878 112 112 VAL CG2 C 20.7 0.2 . 879 112 112 VAL N N 117.1 0.2 1 880 113 113 PHE H H 9.19 0.02 1 881 113 113 PHE HA H 4.69 0.02 1 882 113 113 PHE HB2 H 2.78 0.02 2 883 113 113 PHE HB3 H 2.57 0.02 2 884 113 113 PHE HD1 H 6.91 0.02 3 885 113 113 PHE HD2 H 6.91 0.02 3 886 113 113 PHE C C 175.2 0.2 1 887 113 113 PHE CA C 57.0 0.2 1 888 113 113 PHE CB C 40.3 0.2 1 889 113 113 PHE CD1 C 131.5 0.2 3 890 113 113 PHE CD2 C 131.5 0.2 3 891 113 113 PHE N N 129.2 0.2 1 892 114 114 THR H H 9.43 0.02 1 893 114 114 THR HA H 4.99 0.02 1 894 114 114 THR HB H 4.14 0.02 1 895 114 114 THR HG2 H 1.09 0.02 1 896 114 114 THR C C 173.7 0.2 1 897 114 114 THR CA C 63.5 0.2 1 898 114 114 THR CB C 69.0 0.2 1 899 114 114 THR CG2 C 21.5 0.2 1 900 114 114 THR N N 123.2 0.2 1 901 115 115 VAL H H 9.01 0.02 1 902 115 115 VAL HA H 4.60 0.02 1 903 115 115 VAL HB H 2.29 0.02 1 904 115 115 VAL HG1 H 1.09 0.02 2 905 115 115 VAL HG2 H 1.09 0.02 2 906 115 115 VAL CA C 59.7 0.2 1 907 115 115 VAL CB C 32.5 0.2 1 908 115 115 VAL CG1 C 20.6 0.2 2 909 115 115 VAL CG2 C 20.6 0.2 2 910 115 115 VAL N N 129.5 0.2 1 911 116 116 PRO HA H 4.55 0.02 1 912 116 116 PRO HB2 H 2.21 0.02 2 913 116 116 PRO HB3 H 2.10 0.02 2 914 116 116 PRO HG2 H 1.86 0.02 2 915 116 116 PRO HG3 H 1.35 0.02 2 916 116 116 PRO HD2 H 3.83 0.02 2 917 116 116 PRO HD3 H 3.83 0.02 2 918 116 116 PRO C C 176.0 0.2 1 919 116 116 PRO CA C 62.7 0.2 1 920 116 116 PRO CB C 32.1 0.2 1 921 116 116 PRO CG C 26.8 0.2 1 922 116 116 PRO CD C 51.1 0.2 1 923 117 117 ARG H H 8.38 0.02 1 924 117 117 ARG HA H 4.45 0.02 1 925 117 117 ARG HB2 H 1.88 0.02 2 926 117 117 ARG HB3 H 1.88 0.02 2 927 117 117 ARG HG2 H 1.71 0.02 2 928 117 117 ARG HG3 H 1.71 0.02 2 929 117 117 ARG HD2 H 3.23 0.02 2 930 117 117 ARG HD3 H 3.23 0.02 2 931 117 117 ARG C C 175.1 0.2 1 932 117 117 ARG CA C 55.5 0.2 1 933 117 117 ARG CB C 31.9 0.2 1 934 117 117 ARG CG C 26.8 0.2 1 935 117 117 ARG CD C 43.3 0.2 1 936 117 117 ARG N N 120.4 0.2 1 937 118 118 ALA H H 8.42 0.02 1 938 118 118 ALA HA H 4.26 0.02 1 939 118 118 ALA HB H 1.24 0.02 1 940 118 118 ALA C C 177.5 0.2 1 941 118 118 ALA CA C 52.0 0.2 1 942 118 118 ALA CB C 19.3 0.2 1 943 118 118 ALA N N 126.4 0.2 1 944 119 119 THR H H 8.12 0.02 1 945 119 119 THR HA H 4.26 0.02 1 946 119 119 THR HB H 4.17 0.02 1 947 119 119 THR HG2 H 1.20 0.02 1 948 119 119 THR C C 174.4 0.2 1 949 119 119 THR CA C 61.6 0.2 1 950 119 119 THR CB C 69.7 0.2 1 951 119 119 THR N N 113.6 0.2 1 952 120 120 LYS H H 8.32 0.02 1 953 120 120 LYS C C 176.0 0.2 1 954 120 120 LYS CA C 56.4 0.2 1 955 120 120 LYS CB C 33.1 0.2 1 956 120 120 LYS CG C 24.4 0.2 1 957 120 120 LYS CD C 29.1 0.2 1 958 120 120 LYS N N 122.8 0.2 1 959 121 121 ASN H H 8.52 0.02 1 960 121 121 ASN C C 175.1 0.2 1 961 121 121 ASN CA C 53.2 0.2 1 962 121 121 ASN CB C 38.7 0.2 1 963 121 121 ASN N N 119.7 0.2 1 964 122 122 MET H H 8.38 0.02 1 965 122 122 MET C C 175.8 0.2 1 966 122 122 MET CA C 55.5 0.2 1 967 122 122 MET CB C 32.7 0.2 1 968 122 122 MET CG C 31.9 0.2 1 969 122 122 MET N N 121.1 0.2 1 970 123 123 ALA H H 8.32 0.02 1 971 123 123 ALA HA H 4.37 0.02 1 972 123 123 ALA HB H 1.41 0.02 1 973 123 123 ALA C C 177.8 0.2 1 974 123 123 ALA CA C 52.5 0.2 1 975 123 123 ALA CB C 19.1 0.2 1 976 123 123 ALA N N 124.8 0.2 1 977 124 124 VAL H H 8.12 0.02 1 978 124 124 VAL HB H 2.13 0.02 1 979 124 124 VAL HG2 H 0.95 0.02 2 980 124 124 VAL C C 176.0 0.2 1 981 124 124 VAL CA C 62.3 0.2 1 982 124 124 VAL CB C 32.8 0.2 1 983 124 124 VAL CG1 C 21.1 0.2 . 984 124 124 VAL CG2 C 20.2 0.2 . 985 124 124 VAL N N 118.5 0.2 1 986 125 125 ASP H H 8.40 0.02 1 987 125 125 ASP C C 176.6 0.2 1 988 125 125 ASP CA C 54.5 0.2 1 989 125 125 ASP CB C 41.2 0.2 1 990 125 125 ASP N N 123.0 0.2 1 991 126 126 GLY H H 8.28 0.02 1 992 126 126 GLY HA2 H 3.91 0.02 2 993 126 126 GLY HA3 H 3.91 0.02 2 994 126 126 GLY C C 173.8 0.2 1 995 126 126 GLY CA C 45.3 0.2 1 996 126 126 GLY N N 108.7 0.2 1 997 127 127 PHE H H 8.14 0.02 1 998 127 127 PHE HB2 H 3.91 0.02 2 999 127 127 PHE HB3 H 3.10 0.02 2 1000 127 127 PHE HD1 H 7.25 0.02 3 1001 127 127 PHE HD2 H 7.25 0.02 3 1002 127 127 PHE C C 175.3 0.2 1 1003 127 127 PHE CA C 57.8 0.2 1 1004 127 127 PHE CB C 39.5 0.2 1 1005 127 127 PHE CD1 C 131.9 0.2 3 1006 127 127 PHE CD2 C 131.9 0.2 3 1007 127 127 PHE N N 119.9 0.2 1 1008 128 128 LYS H H 8.08 0.02 1 1009 128 128 LYS CA C 53.6 0.2 1 1010 128 128 LYS CB C 32.9 0.2 1 1011 128 128 LYS N N 125.0 0.2 1 1012 129 129 PRO C C 176.5 0.2 1 1013 129 129 PRO CA C 62.8 0.2 1 1014 129 129 PRO CB C 32.2 0.2 1 1015 129 129 PRO CG C 27.3 0.2 1 1016 129 129 PRO CD C 50.6 0.2 1 1017 130 130 LYS H H 8.49 0.02 1 1018 130 130 LYS CA C 54.2 0.2 1 1019 130 130 LYS CB C 32.4 0.2 1 1020 130 130 LYS N N 122.9 0.2 1 1021 131 131 PRO C C 175.9 0.2 1 1022 131 131 PRO CA C 63.4 0.2 1 1023 131 131 PRO CB C 32.0 0.2 1 1024 131 131 PRO CG C 27.3 0.2 1 1025 131 131 PRO CD C 50.6 0.2 1 1026 132 132 HIS H H 7.98 0.02 1 1027 132 132 HIS HD2 H 7.16 0.02 1 1028 132 132 HIS CA C 57.2 0.2 1 1029 132 132 HIS CB C 30.5 0.2 1 1030 132 132 HIS CD2 C 120.1 0.2 1 1031 132 132 HIS N N 123.5 0.2 1 stop_ save_