data_18255 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a MbtH-like protein from Burkholderia pseudomallei, the etiological agent responsible for melioidosis. Seattle Structural Genomics Center for Infectious Disease (SSGCID) target BupsA.13472.b. ; _BMRB_accession_number 18255 _BMRB_flat_file_name bmr18255.str _Entry_type original _Submission_date 2012-02-10 _Accession_date 2012-02-10 _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" 435 "13C chemical shifts" 339 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-19 original BMRB . stop_ _Original_release_date 2012-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a MbtH-like protein from Burkholderia pseudomallei, the etiological agent responsible for melioidosis ; _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 Stephan N. . 3 Napuli Alberto J. . 4 'Van Voorhis' Wesley C . 5 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 'MbtH-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MbtH-like protein' $MbtH 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_MbtH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10805.033 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MAHHHHHHMGTLEAQTQGPG SMDDELYFVVRNNEGQYSVW MDGRSLPAGWETVGEPATKQ QCLQRIEQLWTDMVPASVRE HLNQHSGPGIDYAVR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 MET 10 GLY 11 THR 12 LEU 13 GLU 14 ALA 15 GLN 16 THR 17 GLN 18 GLY 19 PRO 20 GLY 21 SER 22 MET 23 ASP 24 ASP 25 GLU 26 LEU 27 TYR 28 PHE 29 VAL 30 VAL 31 ARG 32 ASN 33 ASN 34 GLU 35 GLY 36 GLN 37 TYR 38 SER 39 VAL 40 TRP 41 MET 42 ASP 43 GLY 44 ARG 45 SER 46 LEU 47 PRO 48 ALA 49 GLY 50 TRP 51 GLU 52 THR 53 VAL 54 GLY 55 GLU 56 PRO 57 ALA 58 THR 59 LYS 60 GLN 61 GLN 62 CYS 63 LEU 64 GLN 65 ARG 66 ILE 67 GLU 68 GLN 69 LEU 70 TRP 71 THR 72 ASP 73 MET 74 VAL 75 PRO 76 ALA 77 SER 78 VAL 79 ARG 80 GLU 81 HIS 82 LEU 83 ASN 84 GLN 85 HIS 86 SER 87 GLY 88 PRO 89 GLY 90 ILE 91 ASP 92 TYR 93 ALA 94 VAL 95 ARG 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 $MbtH 'Burkholderia pseudomallei' 28450 Bacteria . Burkholderia pseudomallei 1710b BURPS1710b_2147 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 $MbtH 'recombinant technology' . Escherichia coli BL21 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 $MbtH 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' 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 $MbtH 1.0 mM '[U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' 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_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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_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_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_deuterium_exchange_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _Sample_label $sample_2 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 0.2 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-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '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 'MbtH-like protein' _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 ALA HA H 3.96 0.02 1 2 2 2 ALA HB H 1.38 0.02 1 3 2 2 ALA CA C 51.7 0.2 1 4 2 2 ALA CB C 19.7 0.2 1 5 8 8 HIS C C 175.2 0.2 1 6 8 8 HIS CA C 56.6 0.2 1 7 8 8 HIS CB C 30.8 0.2 1 8 9 9 MET H H 8.47 0.02 1 9 9 9 MET C C 176.4 0.2 1 10 9 9 MET CA C 55.8 0.2 1 11 9 9 MET CB C 32.8 0.2 1 12 9 9 MET CG C 32.1 0.2 1 13 9 9 MET N N 121.8 0.2 1 14 10 10 GLY H H 8.49 0.02 1 15 10 10 GLY HA2 H 4.00 0.02 2 16 10 10 GLY HA3 H 4.00 0.02 2 17 10 10 GLY C C 174.1 0.2 1 18 10 10 GLY CA C 45.3 0.2 1 19 10 10 GLY N N 109.8 0.2 1 20 11 11 THR H H 8.10 0.02 1 21 11 11 THR HA H 3.71 0.02 1 22 11 11 THR C C 174.6 0.2 1 23 11 11 THR CA C 62.4 0.2 1 24 11 11 THR CB C 70.1 0.2 1 25 11 11 THR CG2 C 21.8 0.2 1 26 11 11 THR N N 113.6 0.2 1 27 12 12 LEU H H 8.35 0.02 1 28 12 12 LEU HA H 4.30 0.02 1 29 12 12 LEU HB2 H 1.60 0.02 2 30 12 12 LEU HB3 H 1.56 0.02 2 31 12 12 LEU HD1 H 0.81 0.2 2 32 12 12 LEU HD2 H 0.82 0.2 2 33 12 12 LEU C C 177.4 0.2 1 34 12 12 LEU CA C 55.6 0.2 1 35 12 12 LEU CB C 42.1 0.2 1 36 12 12 LEU CD1 C 24.7 0.2 2 37 12 12 LEU CD2 C 23.3 0.2 2 38 12 12 LEU N N 123.9 0.2 1 39 13 13 GLU H H 8.42 0.02 1 40 13 13 GLU HA H 4.19 0.02 1 41 13 13 GLU HG2 H 2.39 0.02 2 42 13 13 GLU HG3 H 2.39 0.02 2 43 13 13 GLU C C 176.2 0.2 1 44 13 13 GLU CA C 56.9 0.2 1 45 13 13 GLU CB C 30.0 0.2 1 46 13 13 GLU CG C 36.4 0.2 1 47 13 13 GLU N N 121.3 0.2 1 48 14 14 ALA H H 8.26 0.02 1 49 14 14 ALA HA H 4.26 0.02 1 50 14 14 ALA HB H 1.37 0.02 1 51 14 14 ALA C C 177.7 0.2 1 52 14 14 ALA CA C 52.7 0.2 1 53 14 14 ALA CB C 19.1 0.2 1 54 14 14 ALA N N 124.1 0.2 1 55 15 15 GLN H H 8.34 0.02 1 56 15 15 GLN HA H 4.36 0.02 1 57 15 15 GLN HB2 H 2.13 0.02 2 58 15 15 GLN HB3 H 2.00 0.02 2 59 15 15 GLN HG2 H 2.38 0.02 2 60 15 15 GLN HG3 H 2.38 0.02 2 61 15 15 GLN C C 176.2 0.2 1 62 15 15 GLN CA C 55.9 0.2 1 63 15 15 GLN CB C 29.3 0.2 1 64 15 15 GLN CG C 33.8 0.2 1 65 15 15 GLN N N 119.1 0.2 1 66 16 16 THR H H 8.16 0.02 1 67 16 16 THR HA H 4.32 0.02 1 68 16 16 THR HB H 4.24 0.02 1 69 16 16 THR HG2 H 1.18 0.02 1 70 16 16 THR C C 174.3 0.2 1 71 16 16 THR CA C 61.9 0.2 1 72 16 16 THR CB C 69.7 0.2 1 73 16 16 THR CG2 C 21.7 0.2 1 74 16 16 THR N N 114.6 0.2 1 75 17 17 GLN H H 8.41 0.02 1 76 17 17 GLN C C 175.8 0.2 1 77 17 17 GLN CA C 55.9 0.2 1 78 17 17 GLN CB C 29.6 0.2 1 79 17 17 GLN CG C 33.9 0.2 1 80 17 17 GLN N N 122.2 0.2 1 81 18 18 GLY H H 8.34 0.02 1 82 18 18 GLY HA2 H 4.10 0.02 2 83 18 18 GLY HA3 H 4.10 0.02 2 84 18 18 GLY CA C 44.6 0.2 1 85 18 18 GLY N N 110.1 0.2 1 86 19 19 PRO HA H 4.43 0.02 1 87 19 19 PRO HB2 H 2.26 0.02 2 88 19 19 PRO HB3 H 2.00 0.02 2 89 19 19 PRO HG2 H 2.01 0.02 1 90 19 19 PRO HG3 H 2.01 0.02 1 91 19 19 PRO HD2 H 3.62 0.02 2 92 19 19 PRO HD3 H 3.62 0.02 2 93 19 19 PRO C C 177.5 0.2 1 94 19 19 PRO CA C 63.5 0.2 1 95 19 19 PRO CB C 32.1 0.2 1 96 19 19 PRO CG C 27.1 0.2 1 97 19 19 PRO CD C 49.7 0.2 1 98 20 20 GLY H H 8.62 0.02 1 99 20 20 GLY HA2 H 3.98 0.02 2 100 20 20 GLY HA3 H 3.98 0.02 2 101 20 20 GLY C C 174.0 0.2 1 102 20 20 GLY CA C 45.2 0.2 1 103 20 20 GLY N N 109.6 0.2 1 104 21 21 SER H H 8.24 0.02 1 105 21 21 SER HA H 4.46 0.02 1 106 21 21 SER HB2 H 3.89 0.02 2 107 21 21 SER HB3 H 3.89 0.02 2 108 21 21 SER C C 174.7 0.2 1 109 21 21 SER CA C 58.4 0.2 1 110 21 21 SER CB C 64.0 0.2 1 111 21 21 SER N N 115.3 0.2 1 112 22 22 MET H H 8.57 0.02 1 113 22 22 MET HA H 4.53 0.02 1 114 22 22 MET HB2 H 2.14 0.02 2 115 22 22 MET HB3 H 2.01 0.02 2 116 22 22 MET HG2 H 2.60 0.02 2 117 22 22 MET HG3 H 2.52 0.02 2 118 22 22 MET C C 176.0 0.2 1 119 22 22 MET CA C 55.7 0.2 1 120 22 22 MET CB C 32.6 0.2 1 121 22 22 MET CG C 32.1 0.2 1 122 22 22 MET N N 122.0 0.2 1 123 23 23 ASP H H 8.33 0.02 1 124 23 23 ASP HA H 4.63 0.02 1 125 23 23 ASP HB2 H 2.77 0.02 2 126 23 23 ASP HB3 H 2.59 0.02 2 127 23 23 ASP C C 175.7 0.2 1 128 23 23 ASP CA C 54.8 0.2 1 129 23 23 ASP CB C 41.0 0.2 1 130 23 23 ASP N N 120.6 0.2 1 131 24 24 ASP H H 8.25 0.02 1 132 24 24 ASP HA H 4.66 0.02 1 133 24 24 ASP HB2 H 2.68 0.02 2 134 24 24 ASP HB3 H 2.62 0.02 2 135 24 24 ASP C C 175.8 0.2 1 136 24 24 ASP CA C 54.1 0.2 1 137 24 24 ASP CB C 41.3 0.2 1 138 24 24 ASP N N 119.8 0.2 1 139 25 25 GLU H H 8.19 0.02 1 140 25 25 GLU HA H 4.22 0.02 1 141 25 25 GLU HB2 H 1.99 0.02 2 142 25 25 GLU HB3 H 1.99 0.02 2 143 25 25 GLU HG2 H 2.36 0.02 2 144 25 25 GLU HG3 H 2.27 0.02 2 145 25 25 GLU C C 175.2 0.2 1 146 25 25 GLU CA C 56.4 0.2 1 147 25 25 GLU CB C 30.5 0.2 1 148 25 25 GLU CG C 36.4 0.2 1 149 25 25 GLU N N 120.6 0.2 1 150 26 26 LEU H H 8.27 0.02 1 151 26 26 LEU HA H 4.54 0.02 1 152 26 26 LEU HB2 H 1.63 0.02 2 153 26 26 LEU HB3 H 1.12 0.02 2 154 26 26 LEU HG H 0.74 0.02 1 155 26 26 LEU HD1 H 0.63 0.02 2 156 26 26 LEU HD2 H 0.63 0.02 2 157 26 26 LEU C C 175.2 0.2 1 158 26 26 LEU CA C 54.0 0.2 1 159 26 26 LEU CB C 43.7 0.2 1 160 26 26 LEU CG C 25.4 0.2 1 161 26 26 LEU CD1 C 22.4 0.2 2 162 26 26 LEU CD2 C 22.4 0.2 2 163 26 26 LEU N N 121.5 0.2 1 164 27 27 TYR H H 9.25 0.02 1 165 27 27 TYR HA H 4.97 0.02 1 166 27 27 TYR HB2 H 2.84 0.02 2 167 27 27 TYR HB3 H 2.72 0.02 2 168 27 27 TYR HD1 H 6.97 0.02 3 169 27 27 TYR HD2 H 6.97 0.02 3 170 27 27 TYR HE1 H 6.77 0.02 3 171 27 27 TYR HE2 H 6.77 0.02 3 172 27 27 TYR C C 173.1 0.2 1 173 27 27 TYR CA C 56.7 0.2 1 174 27 27 TYR CB C 43.9 0.2 1 175 27 27 TYR CD1 C 133.2 0.2 3 176 27 27 TYR CD2 C 133.2 0.2 3 177 27 27 TYR CE1 C 118.2 0.2 3 178 27 27 TYR CE2 C 118.2 0.2 3 179 27 27 TYR N N 119.4 0.2 1 180 28 28 PHE H H 9.51 0.02 1 181 28 28 PHE HA H 5.07 0.02 1 182 28 28 PHE HB2 H 3.22 0.02 2 183 28 28 PHE HB3 H 2.62 0.02 2 184 28 28 PHE HD1 H 7.24 0.02 3 185 28 28 PHE HD2 H 7.24 0.02 3 186 28 28 PHE HE1 H 7.55 0.02 3 187 28 28 PHE HE2 H 7.55 0.02 3 188 28 28 PHE HZ H 7.38 0.02 1 189 28 28 PHE C C 178.1 0.2 1 190 28 28 PHE CA C 57.1 0.2 1 191 28 28 PHE CB C 42.5 0.2 1 192 28 28 PHE CD1 C 131.6 0.2 3 193 28 28 PHE CD2 C 131.6 0.2 3 194 28 28 PHE CE1 C 131.6 0.2 3 195 28 28 PHE CE2 C 131.6 0.2 3 196 28 28 PHE CZ C 129.7 0.2 1 197 28 28 PHE N N 114.7 0.2 1 198 29 29 VAL H H 9.11 0.02 1 199 29 29 VAL HA H 4.48 0.02 1 200 29 29 VAL HB H 2.37 0.02 1 201 29 29 VAL HG1 H 1.17 0.02 2 202 29 29 VAL HG2 H 1.05 0.02 2 203 29 29 VAL C C 175.2 0.2 1 204 29 29 VAL CA C 64.0 0.2 1 205 29 29 VAL CB C 31.9 0.2 1 206 29 29 VAL CG1 C 23.3 0.2 2 207 29 29 VAL CG2 C 22.2 0.2 2 208 29 29 VAL N N 121.1 0.2 1 209 30 30 VAL H H 8.89 0.02 1 210 30 30 VAL HA H 5.55 0.02 1 211 30 30 VAL HB H 2.04 0.02 1 212 30 30 VAL HG1 H 0.78 0.02 2 213 30 30 VAL HG2 H 0.59 0.02 2 214 30 30 VAL C C 173.8 0.2 1 215 30 30 VAL CA C 58.0 0.2 1 216 30 30 VAL CB C 36.1 0.2 1 217 30 30 VAL CG1 C 23.5 0.2 2 218 30 30 VAL CG2 C 20.2 0.2 2 219 30 30 VAL N N 119.8 0.2 1 220 31 31 ARG H H 8.98 0.02 1 221 31 31 ARG HA H 5.19 0.02 1 222 31 31 ARG HB2 H 1.24 0.02 2 223 31 31 ARG HB3 H 1.15 0.02 2 224 31 31 ARG HG2 H 1.37 0.02 2 225 31 31 ARG HG3 H 0.69 0.02 2 226 31 31 ARG HD2 H 2.85 0.02 2 227 31 31 ARG HD3 H 2.85 0.02 2 228 31 31 ARG CA C 53.5 0.2 1 229 31 31 ARG CB C 34.1 0.2 1 230 31 31 ARG CG C 26.3 0.2 1 231 31 31 ARG CD C 43.6 0.2 1 232 31 31 ARG N N 119.7 0.2 1 233 32 32 ASN HA H 4.24 0.02 1 234 32 32 ASN HB2 H 2.12 0.02 2 235 32 32 ASN HB3 H 0.20 0.02 2 236 32 32 ASN HD21 H 7.07 0.02 2 237 32 32 ASN HD22 H 6.40 0.02 2 238 32 32 ASN C C 176.6 0.2 1 239 32 32 ASN CA C 49.7 0.2 1 240 32 32 ASN CB C 36.7 0.2 1 241 32 32 ASN ND2 N 111.3 0.2 1 242 33 33 ASN H H 7.76 0.02 1 243 33 33 ASN HA H 4.29 0.02 1 244 33 33 ASN HB2 H 2.77 0.02 2 245 33 33 ASN HB3 H 2.68 0.02 2 246 33 33 ASN HD21 H 7.64 0.02 2 247 33 33 ASN HD22 H 7.00 0.02 2 248 33 33 ASN C C 175.6 0.2 1 249 33 33 ASN CA C 55.5 0.2 1 250 33 33 ASN CB C 37.8 0.2 1 251 33 33 ASN N N 114.8 0.02 1 252 33 33 ASN ND2 N 112.8 0.2 1 253 34 34 GLU H H 7.34 0.02 1 254 34 34 GLU HA H 4.31 0.02 1 255 34 34 GLU HB2 H 2.16 0.02 2 256 34 34 GLU HB3 H 1.73 0.02 2 257 34 34 GLU HG2 H 2.14 0.02 2 258 34 34 GLU HG3 H 2.07 0.02 2 259 34 34 GLU C C 176.2 0.2 1 260 34 34 GLU CA C 55.9 0.2 1 261 34 34 GLU CB C 29.5 0.2 1 262 34 34 GLU CG C 36.7 0.2 1 263 34 34 GLU N N 116.9 0.2 1 264 35 35 GLY H H 7.72 0.02 1 265 35 35 GLY HA2 H 4.06 0.02 2 266 35 35 GLY HA3 H 3.26 0.02 2 267 35 35 GLY C C 173.4 0.2 1 268 35 35 GLY CA C 45.4 0.2 1 269 35 35 GLY N N 107.0 0.2 1 270 36 36 GLN H H 7.57 0.02 1 271 36 36 GLN HA H 4.28 0.02 1 272 36 36 GLN HB2 H 2.16 0.02 2 273 36 36 GLN HB3 H 1.73 0.02 2 274 36 36 GLN CA C 54.5 0.2 1 275 36 36 GLN CB C 29.5 0.2 1 276 36 36 GLN N N 117.7 0.2 1 277 37 37 TYR HB2 H 2.90 0.02 2 278 37 37 TYR HB3 H 2.73 0.02 2 279 37 37 TYR HD1 H 6.96 0.02 3 280 37 37 TYR HD2 H 6.96 0.02 3 281 37 37 TYR HE1 H 6.60 0.02 3 282 37 37 TYR HE2 H 6.60 0.02 3 283 37 37 TYR C C 176.3 0.2 1 284 37 37 TYR CA C 57.5 0.2 1 285 37 37 TYR CB C 42.8 0.2 1 286 37 37 TYR CD1 C 132.9 0.2 3 287 37 37 TYR CD2 C 132.9 0.2 3 288 37 37 TYR CE1 C 117.6 0.2 3 289 37 37 TYR CE2 C 117.6 0.2 3 290 38 38 SER H H 9.23 0.02 1 291 38 38 SER HA H 5.77 0.02 1 292 38 38 SER HB2 H 3.90 0.02 2 293 38 38 SER HB3 H 3.41 0.02 2 294 38 38 SER C C 173.1 0.2 1 295 38 38 SER CA C 57.3 0.2 1 296 38 38 SER CB C 64.4 0.2 1 297 38 38 SER N N 114.7 0.2 1 298 39 39 VAL H H 8.43 0.02 1 299 39 39 VAL HA H 5.70 0.02 1 300 39 39 VAL HB H 2.08 0.02 1 301 39 39 VAL HG1 H 0.91 0.02 2 302 39 39 VAL HG2 H 0.82 0.02 2 303 39 39 VAL C C 175.2 0.2 1 304 39 39 VAL CA C 59.9 0.2 1 305 39 39 VAL CB C 34.8 0.2 1 306 39 39 VAL CG1 C 23.0 0.2 2 307 39 39 VAL CG2 C 20.4 0.2 2 308 39 39 VAL N N 114.0 0.2 1 309 40 40 TRP H H 9.59 0.02 1 310 40 40 TRP HB2 H 3.02 0.02 2 311 40 40 TRP HB3 H 2.98 0.02 2 312 40 40 TRP HD1 H 7.15 0.02 1 313 40 40 TRP HE1 H 9.23 0.02 1 314 40 40 TRP HE3 H 7.66 0.02 1 315 40 40 TRP HZ2 H 7.37 0.02 1 316 40 40 TRP HH2 H 7.06 0.02 1 317 40 40 TRP C C 174.0 0.2 1 318 40 40 TRP CA C 56.5 0.2 1 319 40 40 TRP CB C 35.7 0.2 1 320 40 40 TRP CD1 C 127.5 0.2 1 321 40 40 TRP CE3 C 120.2 0.2 1 322 40 40 TRP CZ2 C 114.4 0.2 1 323 40 40 TRP CH2 C 123.9 0.2 1 324 40 40 TRP N N 126.6 0.2 1 325 40 40 TRP NE1 N 127.9 0.2 1 326 41 41 MET H H 7.86 0.02 1 327 41 41 MET HA H 3.47 0.02 1 328 41 41 MET HB2 H 1.44 0.02 2 329 41 41 MET HB3 H 1.36 0.02 2 330 41 41 MET HG2 H 2.20 0.02 2 331 41 41 MET HG3 H 1.79 0.02 2 332 41 41 MET HE H 1.87 0.02 1 333 41 41 MET C C 175.0 0.2 1 334 41 41 MET CA C 56.9 0.2 1 335 41 41 MET CB C 33.8 0.2 1 336 41 41 MET CG C 31.5 0.2 1 337 41 41 MET CE C 17.0 0.2 1 338 41 41 MET N N 127.7 0.2 1 339 42 42 ASP H H 8.29 0.02 1 340 42 42 ASP HA H 4.52 0.02 1 341 42 42 ASP HB2 H 2.42 0.02 2 342 42 42 ASP HB3 H 2.18 0.02 2 343 42 42 ASP C C 176.8 0.2 1 344 42 42 ASP CA C 55.5 0.2 1 345 42 42 ASP CB C 41.5 0.2 1 346 42 42 ASP N N 123.4 0.2 1 347 43 43 GLY H H 8.35 0.02 1 348 43 43 GLY HA2 H 4.19 0.02 2 349 43 43 GLY HA3 H 3.67 0.02 2 350 43 43 GLY C C 174.0 0.2 1 351 43 43 GLY CA C 45.3 0.2 1 352 43 43 GLY N N 113.3 0.2 1 353 44 44 ARG H H 7.56 0.02 1 354 44 44 ARG HB2 H 1.88 0.02 2 355 44 44 ARG HB3 H 1.68 0.02 2 356 44 44 ARG HG2 H 1.56 0.02 2 357 44 44 ARG HG3 H 1.56 0.02 2 358 44 44 ARG HD2 H 2.87 0.02 2 359 44 44 ARG HD3 H 2.75 0.02 2 360 44 44 ARG C C 176.6 0.2 1 361 44 44 ARG CA C 54.8 0.2 1 362 44 44 ARG CB C 31.5 0.2 1 363 44 44 ARG CG C 27.0 0.2 1 364 44 44 ARG CD C 43.2 0.2 1 365 44 44 ARG N N 119.6 0.2 1 366 45 45 SER H H 8.83 0.02 1 367 45 45 SER HA H 4.31 0.02 1 368 45 45 SER HB2 H 3.81 0.02 2 369 45 45 SER HB3 H 3.81 0.02 2 370 45 45 SER C C 174.3 0.2 1 371 45 45 SER CA C 59.4 0.2 1 372 45 45 SER CB C 63.2 0.2 1 373 45 45 SER N N 121.0 0.2 1 374 46 46 LEU H H 8.61 0.02 1 375 46 46 LEU HA H 3.85 0.02 1 376 46 46 LEU HB2 H 1.28 0.02 2 377 46 46 LEU HB3 H 1.24 0.02 2 378 46 46 LEU HD1 H 0.42 0.02 2 379 46 46 LEU HD2 H 0.28 0.02 2 380 46 46 LEU CA C 53.0 0.2 1 381 46 46 LEU CB C 42.2 0.2 1 382 46 46 LEU CD1 C 24.7 0.2 2 383 46 46 LEU CD2 C 24.5 0.2 2 384 46 46 LEU N N 127.9 0.2 1 385 47 47 PRO HA H 4.18 0.02 1 386 47 47 PRO HB2 H 1.93 0.02 2 387 47 47 PRO HB3 H 1.03 0.02 2 388 47 47 PRO HG2 H 1.08 0.02 2 389 47 47 PRO HG3 H 0.54 0.02 2 390 47 47 PRO HD2 H 2.58 0.02 2 391 47 47 PRO HD3 H 1.99 0.02 2 392 47 47 PRO C C 175.7 0.2 1 393 47 47 PRO CA C 61.8 0.2 1 394 47 47 PRO CB C 31.1 0.2 1 395 47 47 PRO CG C 26.8 0.2 1 396 47 47 PRO CD C 49.9 0.2 1 397 48 48 ALA H H 8.26 0.02 1 398 48 48 ALA HA H 4.10 0.02 1 399 48 48 ALA HB H 1.35 0.02 1 400 48 48 ALA C C 178.8 0.2 1 401 48 48 ALA CA C 53.5 0.2 1 402 48 48 ALA CB C 18.2 0.2 1 403 48 48 ALA N N 123.6 0.2 1 404 49 49 GLY H H 8.72 0.02 1 405 49 49 GLY HA2 H 4.26 0.02 2 406 49 49 GLY HA3 H 3.57 0.02 2 407 49 49 GLY C C 173.8 0.2 1 408 49 49 GLY CA C 45.1 0.2 1 409 49 49 GLY N N 110.2 0.2 1 410 50 50 TRP H H 7.64 0.02 1 411 50 50 TRP HA H 4.67 0.02 1 412 50 50 TRP HB2 H 2.77 0.02 2 413 50 50 TRP HB3 H 2.65 0.02 2 414 50 50 TRP HD1 H 6.97 0.02 1 415 50 50 TRP HE1 H 10.13 0.02 1 416 50 50 TRP HE3 H 7.62 0.02 1 417 50 50 TRP HZ2 H 7.44 0.02 1 418 50 50 TRP HZ3 H 7.16 0.02 1 419 50 50 TRP HH2 H 6.99 0.02 1 420 50 50 TRP C C 174.9 0.2 1 421 50 50 TRP CA C 56.2 0.2 1 422 50 50 TRP CB C 30.4 0.2 1 423 50 50 TRP CD1 C 126.5 0.2 1 424 50 50 TRP CE3 C 121.3 0.2 1 425 50 50 TRP CZ2 C 114.3 0.2 1 426 50 50 TRP CZ3 C 121.3 0.2 1 427 50 50 TRP CH2 C 124.1 0.2 1 428 50 50 TRP N N 119.9 0.2 1 429 50 50 TRP NE1 N 129.1 0.2 1 430 51 51 GLU H H 8.65 0.02 1 431 51 51 GLU HB2 H 1.96 0.02 2 432 51 51 GLU HB3 H 1.86 0.02 2 433 51 51 GLU HG2 H 2.20 0.02 2 434 51 51 GLU HG3 H 2.07 0.02 2 435 51 51 GLU C C 175.4 0.2 1 436 51 51 GLU CA C 54.3 0.2 1 437 51 51 GLU CB C 33.6 0.2 1 438 51 51 GLU CG C 35.6 0.2 1 439 51 51 GLU N N 118.2 0.2 1 440 52 52 THR H H 8.45 0.02 1 441 52 52 THR HB H 3.97 0.02 1 442 52 52 THR HG1 H 4.65 0.02 1 443 52 52 THR HG2 H 0.48 0.02 1 444 52 52 THR C C 174.8 0.2 1 445 52 52 THR CA C 62.0 0.2 1 446 52 52 THR CB C 70.0 0.2 1 447 52 52 THR CG2 C 21.7 0.2 1 448 52 52 THR N N 112.2 0.2 1 449 53 53 VAL H H 8.80 0.02 1 450 53 53 VAL HA H 4.27 0.02 1 451 53 53 VAL HB H 1.96 0.02 1 452 53 53 VAL HG1 H 0.89 0.02 2 453 53 53 VAL HG2 H 0.89 0.02 2 454 53 53 VAL C C 176.2 0.2 1 455 53 53 VAL CA C 61.3 0.2 1 456 53 53 VAL CB C 33.0 0.2 1 457 53 53 VAL CG1 C 20.6 0.2 2 458 53 53 VAL CG2 C 20.6 0.2 2 459 53 53 VAL N N 122.3 0.2 1 460 54 54 GLY H H 8.83 0.02 1 461 54 54 GLY HA2 H 4.22 0.02 2 462 54 54 GLY HA3 H 3.95 0.02 2 463 54 54 GLY C C 173.1 0.2 1 464 54 54 GLY CA C 44.9 0.2 1 465 54 54 GLY N N 115.4 0.2 1 466 55 55 GLU H H 8.39 0.02 1 467 55 55 GLU HA H 4.72 0.02 1 468 55 55 GLU HB2 H 2.19 0.02 2 469 55 55 GLU HB3 H 1.90 0.02 2 470 55 55 GLU CB C 29.6 0.2 1 471 55 55 GLU N N 119.0 0.2 1 472 56 56 PRO HA H 4.42 0.02 1 473 56 56 PRO HB2 H 1.37 0.02 2 474 56 56 PRO HB3 H 0.75 0.02 2 475 56 56 PRO HG2 H 1.77 0.02 2 476 56 56 PRO HG3 H 1.56 0.02 2 477 56 56 PRO HD2 H 3.74 0.02 2 478 56 56 PRO HD3 H 3.67 0.02 2 479 56 56 PRO C C 176.2 0.2 1 480 56 56 PRO CA C 62.9 0.2 1 481 56 56 PRO CB C 31.5 0.2 1 482 56 56 PRO CG C 26.5 0.2 1 483 56 56 PRO CD C 49.7 0.2 1 484 57 57 ALA H H 9.58 0.02 1 485 57 57 ALA HA H 4.63 0.02 1 486 57 57 ALA HB H 1.57 0.02 1 487 57 57 ALA CA C 51.3 0.2 1 488 57 57 ALA CB C 22.2 0.2 1 489 57 57 ALA N N 124.3 0.2 1 490 58 58 THR H H 8.07 0.02 1 491 58 58 THR HG2 H 1.36 0.02 1 492 58 58 THR C C 175.7 0.2 1 493 58 58 THR CA C 62.2 0.2 1 494 58 58 THR CB C 70.6 0.2 1 495 58 58 THR CG2 C 21.9 0.2 1 496 58 58 THR N N 108.7 0.2 1 497 59 59 LYS H H 9.42 0.02 1 498 59 59 LYS HA H 3.17 0.02 1 499 59 59 LYS HB2 H 1.46 0.02 2 500 59 59 LYS HB3 H 1.06 0.02 2 501 59 59 LYS HG2 H 1.01 0.02 2 502 59 59 LYS HG3 H 0.39 0.02 2 503 59 59 LYS HD2 H 1.32 0.02 2 504 59 59 LYS HD3 H 1.24 0.02 2 505 59 59 LYS C C 178.1 0.2 1 506 59 59 LYS CA C 61.3 0.2 1 507 59 59 LYS CB C 31.7 0.2 1 508 59 59 LYS CG C 25.0 0.2 1 509 59 59 LYS CD C 29.2 0.2 1 510 59 59 LYS N N 123.4 0.2 1 511 60 60 GLN H H 8.61 0.02 1 512 60 60 GLN HA H 3.87 0.02 1 513 60 60 GLN HB2 H 2.05 0.02 2 514 60 60 GLN HB3 H 1.94 0.02 2 515 60 60 GLN HG2 H 2.38 0.02 2 516 60 60 GLN HG3 H 2.38 0.02 2 517 60 60 GLN HE21 H 7.53 0.02 2 518 60 60 GLN HE22 H 6.94 0.02 2 519 60 60 GLN C C 178.6 0.2 1 520 60 60 GLN CA C 59.2 0.2 1 521 60 60 GLN CB C 28.1 0.2 1 522 60 60 GLN CG C 33.7 0.2 1 523 60 60 GLN N N 114.8 0.2 1 524 60 60 GLN NE2 N 111.6 0.2 1 525 61 61 GLN H H 7.69 0.02 1 526 61 61 GLN HA H 4.03 0.02 1 527 61 61 GLN HB2 H 2.33 0.02 2 528 61 61 GLN HB3 H 1.94 0.02 2 529 61 61 GLN HG2 H 2.40 0.02 2 530 61 61 GLN HG3 H 2.40 0.02 2 531 61 61 GLN HE21 H 7.52 0.02 2 532 61 61 GLN HE22 H 6.91 0.02 2 533 61 61 GLN C C 179.7 0.2 1 534 61 61 GLN CA C 58.9 0.2 1 535 61 61 GLN CB C 28.7 0.2 1 536 61 61 GLN CG C 34.9 0.2 1 537 61 61 GLN NE2 N 112.1 0.2 1 538 62 62 CYS H H 8.46 0.02 1 539 62 62 CYS HA H 3.89 0.02 1 540 62 62 CYS HB2 H 3.12 0.02 2 541 62 62 CYS HB3 H 2.47 0.02 2 542 62 62 CYS C C 176.4 0.2 1 543 62 62 CYS CA C 64.8 0.2 1 544 62 62 CYS CB C 27.2 0.2 1 545 62 62 CYS N N 118.8 0.2 1 546 63 63 LEU H H 8.35 0.02 1 547 63 63 LEU HA H 3.89 0.02 1 548 63 63 LEU HB2 H 1.83 0.02 2 549 63 63 LEU HB3 H 1.42 0.02 2 550 63 63 LEU HG H 0.77 0.02 1 551 63 63 LEU HD1 H 0.79 0.02 2 552 63 63 LEU HD2 H 0.79 0.02 2 553 63 63 LEU CA C 58.1 0.2 1 554 63 63 LEU CB C 40.9 0.2 1 555 63 63 LEU CG C 25.6 0.2 1 556 63 63 LEU CD1 C 22.8 0.2 2 557 63 63 LEU CD2 C 22.8 0.2 2 558 63 63 LEU N N 119.2 0.2 1 559 64 64 GLN H H 7.91 0.02 1 560 64 64 GLN HA H 4.03 0.02 1 561 64 64 GLN HB2 H 2.15 0.02 2 562 64 64 GLN HB3 H 2.10 0.02 2 563 64 64 GLN HG2 H 2.51 0.02 2 564 64 64 GLN HG3 H 2.35 0.02 2 565 64 64 GLN HE21 H 7.63 0.02 2 566 64 64 GLN HE22 H 6.82 0.02 2 567 64 64 GLN C C 178.4 0.2 1 568 64 64 GLN CA C 58.6 0.2 1 569 64 64 GLN CB C 28.3 0.2 1 570 64 64 GLN CG C 34.2 0.2 1 571 64 64 GLN N N 119.0 0.2 1 572 64 64 GLN NE2 N 112.3 0.2 1 573 65 65 ARG H H 7.94 0.02 1 574 65 65 ARG HA H 4.00 0.02 1 575 65 65 ARG HB2 H 2.02 0.02 2 576 65 65 ARG HB3 H 1.91 0.02 2 577 65 65 ARG HG2 H 1.82 0.02 2 578 65 65 ARG HG3 H 1.71 0.02 2 579 65 65 ARG HD2 H 3.22 0.02 2 580 65 65 ARG HD3 H 3.16 0.02 2 581 65 65 ARG CA C 59.3 0.2 1 582 65 65 ARG CB C 29.9 0.2 1 583 65 65 ARG CG C 27.1 0.2 1 584 65 65 ARG CD C 43.9 0.2 1 585 65 65 ARG N N 120.0 0.2 1 586 66 66 ILE HA H 3.37 0.02 1 587 66 66 ILE HB H 1.80 0.02 1 588 66 66 ILE HG12 H 1.81 0.02 2 589 66 66 ILE HG13 H 0.78 0.02 2 590 66 66 ILE HG2 H 0.70 0.02 1 591 66 66 ILE HD1 H 0.84 0.02 1 592 66 66 ILE C C 176.7 0.2 1 593 66 66 ILE CA C 65.5 0.2 1 594 66 66 ILE CB C 37.9 0.2 1 595 66 66 ILE CG1 C 30.3 0.2 1 596 66 66 ILE CG2 C 17.6 0.2 1 597 66 66 ILE CD1 C 14.2 0.2 1 598 67 67 GLU H H 7.60 0.02 1 599 67 67 GLU HA H 3.95 0.02 1 600 67 67 GLU HB2 H 2.12 0.02 2 601 67 67 GLU HB3 H 2.12 0.02 2 602 67 67 GLU HG2 H 2.41 0.02 2 603 67 67 GLU HG3 H 2.24 0.02 2 604 67 67 GLU C C 178.6 0.2 1 605 67 67 GLU CA C 59.3 0.2 1 606 67 67 GLU CB C 29.3 0.2 1 607 67 67 GLU CG C 36.3 0.2 1 608 67 67 GLU N N 118.4 0.2 1 609 68 68 GLN H H 7.62 0.02 1 610 68 68 GLN HA H 4.12 0.02 1 611 68 68 GLN HB2 H 2.15 0.02 2 612 68 68 GLN HB3 H 2.15 0.02 2 613 68 68 GLN HG2 H 2.49 0.02 2 614 68 68 GLN HG3 H 2.37 0.02 2 615 68 68 GLN HE21 H 7.48 0.02 2 616 68 68 GLN HE22 H 6.80 0.02 2 617 68 68 GLN C C 177.4 0.2 1 618 68 68 GLN CA C 57.6 0.2 1 619 68 68 GLN CB C 28.6 0.2 1 620 68 68 GLN CG C 33.8 0.2 1 621 68 68 GLN N N 116.4 0.2 1 622 68 68 GLN NE2 N 111.2 0.2 1 623 69 69 LEU H H 7.90 0.02 1 624 69 69 LEU HA H 4.09 0.02 1 625 69 69 LEU HB2 H 1.38 0.02 2 626 69 69 LEU HB3 H 1.04 0.02 2 627 69 69 LEU HG H 0.35 0.02 1 628 69 69 LEU HD1 H 0.67 0.02 2 629 69 69 LEU HD2 H 0.67 0.02 2 630 69 69 LEU C C 176.6 0.2 1 631 69 69 LEU CA C 56.8 0.2 1 632 69 69 LEU CB C 41.9 0.2 1 633 69 69 LEU CG C 24.9 0.2 1 634 69 69 LEU CD1 C 22.6 0.2 2 635 69 69 LEU CD2 C 22.6 0.2 2 636 69 69 LEU N N 120.0 0.2 1 637 70 70 TRP H H 8.12 0.02 1 638 70 70 TRP HB2 H 3.32 0.02 2 639 70 70 TRP HB3 H 3.17 0.02 2 640 70 70 TRP HD1 H 7.29 0.02 1 641 70 70 TRP HE1 H 10.12 0.02 1 642 70 70 TRP HE3 H 7.60 0.02 1 643 70 70 TRP HZ2 H 7.52 0.02 1 644 70 70 TRP HZ3 H 6.77 0.02 1 645 70 70 TRP HH2 H 7.22 0.2 1 646 70 70 TRP C C 177.1 0.2 1 647 70 70 TRP CA C 58.0 0.2 1 648 70 70 TRP CB C 29.3 0.2 1 649 70 70 TRP CD1 C 126.0 0.2 1 650 70 70 TRP CZ2 C 114.5 0.2 1 651 70 70 TRP CZ3 C 122.5 0.2 1 652 70 70 TRP CH2 C 124.3 0.2 1 653 70 70 TRP N N 119.2 0.2 1 654 70 70 TRP NE1 N 128.3 0.2 1 655 71 71 THR H H 7.96 0.02 1 656 71 71 THR HA H 4.16 0.02 1 657 71 71 THR HB H 4.28 0.02 1 658 71 71 THR HG2 H 1.22 0.02 1 659 71 71 THR C C 174.7 0.2 1 660 71 71 THR CA C 63.7 0.2 1 661 71 71 THR CB C 69.5 0.2 1 662 71 71 THR CG2 C 21.5 0.2 1 663 71 71 THR N N 114.5 0.2 1 664 72 72 ASP H H 8.14 0.02 1 665 72 72 ASP HA H 4.56 0.02 1 666 72 72 ASP HB2 H 2.72 0.02 2 667 72 72 ASP HB3 H 2.64 0.02 2 668 72 72 ASP CA C 55.0 0.2 1 669 72 72 ASP CB C 40.8 0.2 1 670 72 72 ASP N N 120.7 0.2 1 671 74 74 VAL H H 7.95 0.02 1 672 74 74 VAL HA H 4.34 0.02 1 673 74 74 VAL HB H 2.06 0.02 1 674 74 74 VAL HG1 H 0.92 0.02 2 675 74 74 VAL HG2 H 0.92 0.02 2 676 74 74 VAL CA C 60.1 0.2 1 677 74 74 VAL CB C 32.5 0.2 1 678 74 74 VAL CG1 C 21.1 0.2 2 679 74 74 VAL CG2 C 21.1 0.2 2 680 74 74 VAL N N 121.7 0.2 1 681 75 75 PRO HA H 4.38 0.02 1 682 75 75 PRO HB2 H 2.33 0.02 2 683 75 75 PRO HB3 H 1.89 0.02 2 684 75 75 PRO HG2 H 2.00 0.02 2 685 75 75 PRO HG3 H 1.94 0.02 2 686 75 75 PRO HD2 H 3.87 0.02 2 687 75 75 PRO HD3 H 3.56 0.02 2 688 75 75 PRO CA C 63.3 0.2 1 689 75 75 PRO CB C 32.2 0.2 1 690 75 75 PRO CG C 27.5 0.2 1 691 75 75 PRO CD C 50.9 0.2 1 692 76 76 ALA H H 8.60 0.02 1 693 76 76 ALA HA H 4.14 0.02 1 694 76 76 ALA HB H 1.41 0.02 1 695 76 76 ALA C C 178.4 0.2 1 696 76 76 ALA CA C 53.8 0.2 1 697 76 76 ALA CB C 18.7 0.2 1 698 76 76 ALA N N 124.2 0.2 1 699 77 77 SER H H 8.31 0.02 1 700 77 77 SER HA H 4.34 0.02 1 701 77 77 SER HB2 H 3.89 0.02 2 702 77 77 SER HB3 H 3.89 0.02 2 703 77 77 SER C C 175.2 0.2 1 704 77 77 SER CA C 59.2 0.2 1 705 77 77 SER CB C 63.2 0.2 1 706 77 77 SER N N 112.9 0.2 1 707 78 78 VAL H H 7.81 0.02 1 708 78 78 VAL HA H 4.02 0.02 1 709 78 78 VAL HB H 2.09 0.02 1 710 78 78 VAL HG1 H 0.89 0.02 2 711 78 78 VAL HG2 H 0.89 0.02 2 712 78 78 VAL C C 176.6 0.2 1 713 78 78 VAL CA C 63.4 0.2 1 714 78 78 VAL CB C 32.3 0.2 1 715 78 78 VAL CG1 C 21.0 0.2 2 716 78 78 VAL CG2 C 21.0 0.2 2 717 78 78 VAL N N 121.7 0.2 1 718 79 79 ARG H H 8.10 0.02 1 719 79 79 ARG HA H 4.16 0.02 1 720 79 79 ARG HB2 H 1.81 0.02 2 721 79 79 ARG HB3 H 1.76 0.02 2 722 79 79 ARG HG2 H 1.60 0.02 2 723 79 79 ARG HG3 H 1.53 0.02 2 724 79 79 ARG HD2 H 3.15 0.02 2 725 79 79 ARG HD3 H 3.15 0.02 2 726 79 79 ARG CA C 57.3 0.2 1 727 79 79 ARG CB C 30.5 0.2 1 728 79 79 ARG CG C 27.3 0.2 1 729 79 79 ARG CD C 43.3 0.2 1 730 79 79 ARG N N 121.9 0.2 1 731 80 80 GLU H H 8.26 0.02 1 732 80 80 GLU HB2 H 1.94 0.02 2 733 80 80 GLU HB3 H 1.94 0.02 2 734 80 80 GLU CB C 30.0 0.2 1 735 80 80 GLU N N 119.6 0.2 1 736 81 81 HIS HA H 4.55 0.02 1 737 81 81 HIS HB2 H 3.18 0.02 2 738 81 81 HIS HB3 H 3.10 0.02 2 739 81 81 HIS C C 175.6 0.2 1 740 81 81 HIS CA C 56.2 0.2 1 741 81 81 HIS CB C 30.4 0.2 1 742 82 82 LEU H H 8.12 0.02 1 743 82 82 LEU HA H 4.26 0.02 1 744 82 82 LEU HB2 H 1.66 0.02 2 745 82 82 LEU HB3 H 1.53 0.02 2 746 82 82 LEU HD1 H 0.85 0.02 2 747 82 82 LEU HD2 H 0.85 0.02 2 748 82 82 LEU C C 177.2 0.2 1 749 82 82 LEU CA C 55.6 0.2 1 750 82 82 LEU CB C 42.1 0.2 1 751 82 82 LEU CG C 27.1 0.2 1 752 82 82 LEU CD1 C 25.1 0.2 2 753 82 82 LEU CD2 C 25.1 0.2 2 754 82 82 LEU N N 121.5 0.2 1 755 83 83 ASN H H 8.40 0.02 1 756 83 83 ASN HA H 4.64 0.02 1 757 83 83 ASN HB2 H 2.84 0.02 2 758 83 83 ASN HB3 H 2.76 0.02 2 759 83 83 ASN HD21 H 7.64 0.02 2 760 83 83 ASN HD22 H 6.94 0.02 2 761 83 83 ASN CA C 53.5 0.2 1 762 83 83 ASN CB C 38.6 0.2 1 763 83 83 ASN N N 118.3 0.2 1 764 83 83 ASN ND2 N 112.6 0.2 1 765 85 85 HIS C C 174.9 0.2 1 766 85 85 HIS CA C 56.3 0.2 1 767 85 85 HIS CB C 30.6 0.2 1 768 86 86 SER H H 8.22 0.02 1 769 86 86 SER C C 174.1 0.2 1 770 86 86 SER CA C 58.4 0.2 1 771 86 86 SER CB C 64.3 0.2 1 772 86 86 SER N N 116.7 0.2 1 773 87 87 GLY H H 8.31 0.02 1 774 87 87 GLY HA2 H 4.14 0.02 2 775 87 87 GLY HA3 H 4.06 0.02 2 776 87 87 GLY CA C 44.5 0.2 1 777 87 87 GLY N N 110.4 0.2 1 778 88 88 PRO HA H 4.37 0.02 1 779 88 88 PRO HB2 H 2.13 0.02 2 780 88 88 PRO HB3 H 1.88 0.02 2 781 88 88 PRO HD2 H 3.53 0.02 2 782 88 88 PRO HD3 H 3.53 0.02 2 783 88 88 PRO C C 177.4 0.2 1 784 88 88 PRO CA C 63.2 0.2 1 785 88 88 PRO CB C 32.0 0.2 1 786 88 88 PRO CG C 27.2 0.2 1 787 88 88 PRO CD C 49.6 0.2 1 788 89 89 GLY H H 8.50 0.02 1 789 89 89 GLY HA2 H 3.93 0.02 2 790 89 89 GLY HA3 H 3.93 0.02 2 791 89 89 GLY C C 173.8 0.2 1 792 89 89 GLY CA C 45.2 0.2 1 793 89 89 GLY N N 109.3 0.2 1 794 90 90 ILE H H 7.91 0.02 1 795 90 90 ILE HA H 4.08 0.02 1 796 90 90 ILE HB H 1.70 0.02 1 797 90 90 ILE HG12 H 1.30 0.02 2 798 90 90 ILE HG13 H 1.03 0.02 2 799 90 90 ILE HG2 H 0.67 0.02 1 800 90 90 ILE HD1 H 0.73 0.02 1 801 90 90 ILE C C 175.4 0.2 1 802 90 90 ILE CA C 61.0 0.2 1 803 90 90 ILE CB C 38.9 0.2 1 804 90 90 ILE CG1 C 27.1 0.2 1 805 90 90 ILE CG2 C 17.3 0.2 1 806 90 90 ILE CD1 C 12.9 0.2 1 807 90 90 ILE N N 119.6 0.2 1 808 91 91 ASP H H 8.35 0.02 1 809 91 91 ASP HA H 4.57 0.02 1 810 91 91 ASP HB2 H 2.64 0.02 2 811 91 91 ASP HB3 H 2.51 0.02 2 812 91 91 ASP C C 175.7 0.2 1 813 91 91 ASP CA C 53.9 0.2 1 814 91 91 ASP CB C 41.1 0.2 1 815 91 91 ASP N N 123.4 0.2 1 816 92 92 TYR H H 8.05 0.02 1 817 92 92 TYR HA H 4.46 0.02 1 818 92 92 TYR HB2 H 3.07 0.02 2 819 92 92 TYR HB3 H 2.89 0.02 2 820 92 92 TYR HD1 H 7.11 0.02 3 821 92 92 TYR HD2 H 7.11 0.02 3 822 92 92 TYR HE1 H 6.81 0.02 3 823 92 92 TYR HE2 H 6.81 0.02 3 824 92 92 TYR C C 175.2 0.2 1 825 92 92 TYR CA C 58.0 0.2 1 826 92 92 TYR CB C 38.6 0.2 1 827 92 92 TYR CD1 C 133.2 0.2 3 828 92 92 TYR CD2 C 133.2 0.2 3 829 92 92 TYR CE1 C 118.1 0.2 3 830 92 92 TYR CE2 C 118.1 0.2 3 831 92 92 TYR N N 120.8 0.2 1 832 93 93 ALA H H 8.17 0.02 1 833 93 93 ALA HA H 4.30 0.02 1 834 93 93 ALA HB H 1.33 0.02 1 835 93 93 ALA C C 177.1 0.2 1 836 93 93 ALA CA C 52.4 0.2 1 837 93 93 ALA CB C 19.3 0.2 1 838 93 93 ALA N N 124.7 0.2 1 839 94 94 VAL H H 8.00 0.02 1 840 94 94 VAL HA H 4.05 0.02 1 841 94 94 VAL HB H 2.03 0.02 1 842 94 94 VAL HG1 H 0.91 0.02 2 843 94 94 VAL HG2 H 0.91 0.02 2 844 94 94 VAL C C 175.1 0.2 1 845 94 94 VAL CA C 62.4 0.2 1 846 94 94 VAL CB C 32.3 0.2 1 847 94 94 VAL CG1 C 20.5 0.2 2 848 94 94 VAL CG2 C 20.5 0.2 2 849 94 94 VAL N N 119.4 0.2 1 850 95 95 ARG H H 7.94 0.02 1 851 95 95 ARG HA H 4.18 0.02 1 852 95 95 ARG HB2 H 1.82 0.02 2 853 95 95 ARG HB3 H 1.69 0.02 2 854 95 95 ARG HD2 H 3.15 0.02 2 855 95 95 ARG HD3 H 3.15 0.02 2 856 95 95 ARG CA C 57.2 0.2 1 857 95 95 ARG CB C 31.6 0.2 1 858 95 95 ARG N N 129.7 0.2 1 stop_ save_