data_19938 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of a putative thioredoxin (ECH_0218) in the oxidized 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 19938 _BMRB_flat_file_name bmr19938.str _Entry_type original _Submission_date 2014-04-24 _Accession_date 2014-04-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The first 21 residues are a non-native tag.' 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" 578 "13C chemical shifts" 352 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-12 original author . stop_ _Original_release_date 2014-05-12 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 and oxidized states: 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 Stephan 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 oxidized state' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative thioredoxin (ECH_0218) in the oxidized state' $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 28706.621 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 256 _Mol_residue_sequence ; MAHHHHHHMGTLEAQTQGPG SMIEQIGDSEFDNKVTSCND NILILVDFWAPWCGPCRSLE PQLEKLAQQYTENVKIYKIN IEDNQDVATQYGVSAIPTIL MFKNGKKLSQVIGADISKII SEINNNINMAHHHHHHMGTL EAQTQGPGSMIEQIGDSEFD NKVTSCNDNILILVDFWAPW CGPCRSLEPQLEKLAQQYTE NVKIYKINIEDNQDVATQYG VSAIPTILMFKNGKKLSQVI GADISKIISEINNNIN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 MET 10 10 GLY 11 11 THR 12 12 LEU 13 13 GLU 14 14 ALA 15 15 GLN 16 16 THR 17 17 GLN 18 18 GLY 19 19 PRO 20 20 GLY 21 21 SER 22 22 MET 23 23 ILE 24 24 GLU 25 25 GLN 26 26 ILE 27 27 GLY 28 28 ASP 29 29 SER 30 30 GLU 31 31 PHE 32 32 ASP 33 33 ASN 34 34 LYS 35 35 VAL 36 36 THR 37 37 SER 38 38 CYS 39 39 ASN 40 40 ASP 41 41 ASN 42 42 ILE 43 43 LEU 44 44 ILE 45 45 LEU 46 46 VAL 47 47 ASP 48 48 PHE 49 49 TRP 50 50 ALA 51 51 PRO 52 52 TRP 53 53 CYS 54 54 GLY 55 55 PRO 56 56 CYS 57 57 ARG 58 58 SER 59 59 LEU 60 60 GLU 61 61 PRO 62 62 GLN 63 63 LEU 64 64 GLU 65 65 LYS 66 66 LEU 67 67 ALA 68 68 GLN 69 69 GLN 70 70 TYR 71 71 THR 72 72 GLU 73 73 ASN 74 74 VAL 75 75 LYS 76 76 ILE 77 77 TYR 78 78 LYS 79 79 ILE 80 80 ASN 81 81 ILE 82 82 GLU 83 83 ASP 84 84 ASN 85 85 GLN 86 86 ASP 87 87 VAL 88 88 ALA 89 89 THR 90 90 GLN 91 91 TYR 92 92 GLY 93 93 VAL 94 94 SER 95 95 ALA 96 96 ILE 97 97 PRO 98 98 THR 99 99 ILE 100 100 LEU 101 101 MET 102 102 PHE 103 103 LYS 104 104 ASN 105 105 GLY 106 106 LYS 107 107 LYS 108 108 LEU 109 109 SER 110 110 GLN 111 111 VAL 112 112 ILE 113 113 GLY 114 114 ALA 115 115 ASP 116 116 ILE 117 117 SER 118 118 LYS 119 119 ILE 120 120 ILE 121 121 SER 122 122 GLU 123 123 ILE 124 124 ASN 125 125 ASN 126 126 ASN 127 127 ILE 128 128 ASN 129 129 MET 130 130 ALA 131 131 HIS 132 132 HIS 133 133 HIS 134 134 HIS 135 135 HIS 136 136 HIS 137 137 MET 138 138 GLY 139 139 THR 140 140 LEU 141 141 GLU 142 142 ALA 143 143 GLN 144 144 THR 145 145 GLN 146 146 GLY 147 147 PRO 148 148 GLY 149 149 SER 150 150 MET 151 151 ILE 152 152 GLU 153 153 GLN 154 154 ILE 155 155 GLY 156 156 ASP 157 157 SER 158 158 GLU 159 159 PHE 160 160 ASP 161 161 ASN 162 162 LYS 163 163 VAL 164 164 THR 165 165 SER 166 166 CYS 167 167 ASN 168 168 ASP 169 169 ASN 170 170 ILE 171 171 LEU 172 172 ILE 173 173 LEU 174 174 VAL 175 175 ASP 176 176 PHE 177 177 TRP 178 178 ALA 179 179 PRO 180 180 TRP 181 181 CYS 182 182 GLY 183 183 PRO 184 184 CYS 185 185 ARG 186 186 SER 187 187 LEU 188 188 GLU 189 189 PRO 190 190 GLN 191 191 LEU 192 192 GLU 193 193 LYS 194 194 LEU 195 195 ALA 196 196 GLN 197 197 GLN 198 198 TYR 199 199 THR 200 200 GLU 201 201 ASN 202 202 VAL 203 203 LYS 204 204 ILE 205 205 TYR 206 206 LYS 207 207 ILE 208 208 ASN 209 209 ILE 210 210 GLU 211 211 ASP 212 212 ASN 213 213 GLN 214 214 ASP 215 215 VAL 216 216 ALA 217 217 THR 218 218 GLN 219 219 TYR 220 220 GLY 221 221 VAL 222 222 SER 223 223 ALA 224 224 ILE 225 225 PRO 226 226 THR 227 227 ILE 228 228 LEU 229 229 MET 230 230 PHE 231 231 LYS 232 232 ASN 233 233 GLY 234 234 LYS 235 235 LYS 236 236 LEU 237 237 SER 238 238 GLN 239 239 VAL 240 240 ILE 241 241 GLY 242 242 ALA 243 243 ASP 244 244 ILE 245 245 SER 246 246 LYS 247 247 ILE 248 248 ILE 249 249 SER 250 250 GLU 251 251 ILE 252 252 ASN 253 253 ASN 254 254 ASN 255 255 ILE 256 256 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MCS "Solution Nmr Structure Of A Putative Thioredoxin (ech_0218) In The Reduced State From Ehrlichia Chaffeensis, The Etiological Ag" 50.00 128 100.00 100.00 3.31e-87 PDB 2MOD "Solution Nmr Structure Of A Putative Thioredoxin (ech_0218) In The Oxidized State From Ehrlichia Chaffeensis, The Etiological A" 50.00 128 100.00 100.00 3.31e-87 stop_ 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 . 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 $entity 1 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 'final refinement with explicit water' 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_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' '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_PSVS _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_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 VNMRS _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_deuterium_exchange_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _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 0.05 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_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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D C(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY' 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) in the oxidized state' _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 10 10 GLY H H 8.49 0.02 1 2 10 10 GLY CA C 45.1 0.2 1 3 10 10 GLY N N 109.8 0.2 1 4 11 11 THR H H 8.10 0.02 1 5 11 11 THR CA C 62.1 0.2 1 6 11 11 THR CB C 69.9 0.2 1 7 11 11 THR CG2 C 21.5 0.2 1 8 11 11 THR N N 113.6 0.2 1 9 12 12 LEU H H 8.39 0.02 1 10 12 12 LEU CA C 55.3 0.2 1 11 12 12 LEU CB C 42.2 0.2 1 12 12 12 LEU CG C 27.0 0.2 1 13 12 12 LEU CD1 C 24.6 0.2 2 14 12 12 LEU CD2 C 23.4 0.2 2 15 12 12 LEU N N 124.0 0.2 1 16 13 13 GLU H H 8.44 0.02 1 17 13 13 GLU HA H 4.22 0.02 1 18 13 13 GLU HB2 H 1.95 0.02 2 19 13 13 GLU HB3 H 2.04 0.02 2 20 13 13 GLU CA C 56.9 0.2 1 21 13 13 GLU CB C 29.9 0.2 1 22 13 13 GLU CG C 36.3 0.2 1 23 13 13 GLU N N 121.4 0.2 1 24 14 14 ALA H H 8.29 0.02 1 25 14 14 ALA HA H 4.30 0.02 1 26 14 14 ALA HB H 1.40 0.02 1 27 14 14 ALA CB C 19.1 0.2 1 28 14 14 ALA N N 124.2 0.2 1 29 15 15 GLN H H 8.38 0.02 1 30 15 15 GLN CA C 55.8 0.2 1 31 15 15 GLN CG C 33.8 0.2 1 32 15 15 GLN N N 119.0 0.2 1 33 16 16 THR H H 8.19 0.02 1 34 16 16 THR CA C 62.0 0.2 1 35 16 16 THR CB C 69.9 0.2 1 36 16 16 THR CG2 C 21.5 0.2 1 37 16 16 THR N N 114.8 0.2 1 38 17 17 GLN H H 8.45 0.02 1 39 17 17 GLN CA C 55.7 0.2 1 40 17 17 GLN CB C 29.2 0.2 1 41 17 17 GLN CG C 33.7 0.2 1 42 17 17 GLN N N 122.3 0.2 1 43 18 18 GLY H H 8.37 0.02 1 44 18 18 GLY HA2 H 4.05 0.02 2 45 18 18 GLY HA3 H 4.18 0.02 2 46 18 18 GLY CA C 44.5 0.2 1 47 18 18 GLY N N 110.5 0.2 1 48 19 19 PRO HA H 4.44 0.02 1 49 19 19 PRO HB2 H 2.27 0.02 2 50 19 19 PRO HB3 H 1.98 0.02 2 51 19 19 PRO HG2 H 2.03 0.02 2 52 19 19 PRO HG3 H 2.03 0.02 2 53 19 19 PRO HD2 H 3.64 0.02 2 54 19 19 PRO HD3 H 3.64 0.02 2 55 19 19 PRO CA C 63.4 0.2 1 56 19 19 PRO CB C 32.1 0.2 1 57 19 19 PRO CG C 27.1 0.2 1 58 19 19 PRO CD C 49.7 0.2 1 59 20 20 GLY H H 8.62 0.02 1 60 20 20 GLY HA2 H 3.93 0.02 2 61 20 20 GLY HA3 H 3.93 0.02 2 62 20 20 GLY CA C 45.0 0.2 1 63 20 20 GLY N N 109.8 0.2 1 64 21 21 SER H H 8.10 0.02 1 65 21 21 SER HA H 4.51 0.02 1 66 21 21 SER HB2 H 3.68 0.02 2 67 21 21 SER HB3 H 3.86 0.02 2 68 21 21 SER CA C 57.4 0.2 1 69 21 21 SER CB C 64.0 0.2 1 70 21 21 SER N N 114.6 0.2 1 71 22 22 MET H H 9.48 0.02 1 72 22 22 MET HA H 4.47 0.02 1 73 22 22 MET HB2 H 2.51 0.02 2 74 22 22 MET HB3 H 2.60 0.02 2 75 22 22 MET HG2 H 1.89 0.02 2 76 22 22 MET HG3 H 2.12 0.02 2 77 22 22 MET HE H 2.07 0.02 1 78 22 22 MET CA C 55.8 0.2 1 79 22 22 MET CB C 32.6 0.2 1 80 22 22 MET CG C 33.5 0.2 1 81 22 22 MET CE C 17.2 0.2 1 82 22 22 MET N N 124.5 0.2 1 83 23 23 ILE H H 8.51 0.02 1 84 23 23 ILE HA H 4.02 0.02 1 85 23 23 ILE HB H 1.59 0.02 1 86 23 23 ILE HG12 H 0.77 0.02 2 87 23 23 ILE HG13 H 1.37 0.02 2 88 23 23 ILE HG2 H 0.54 0.02 1 89 23 23 ILE HD1 H 0.59 0.02 1 90 23 23 ILE CA C 60.5 0.2 1 91 23 23 ILE CB C 37.6 0.2 1 92 23 23 ILE CG1 C 27.2 0.2 1 93 23 23 ILE CG2 C 17.1 0.2 1 94 23 23 ILE CD1 C 13.3 0.2 1 95 23 23 ILE N N 122.4 0.2 1 96 24 24 GLU H H 8.18 0.02 1 97 24 24 GLU HA H 4.37 0.02 1 98 24 24 GLU HB2 H 2.10 0.02 2 99 24 24 GLU HB3 H 2.10 0.02 2 100 24 24 GLU HG2 H 2.27 0.02 2 101 24 24 GLU HG3 H 2.41 0.02 2 102 24 24 GLU CA C 56.3 0.2 1 103 24 24 GLU CB C 31.5 0.2 1 104 24 24 GLU CG C 36.3 0.2 1 105 24 24 GLU N N 129.2 0.2 1 106 25 25 GLN H H 8.82 0.02 1 107 25 25 GLN HA H 5.12 0.02 1 108 25 25 GLN HB2 H 2.05 0.02 2 109 25 25 GLN HB3 H 2.15 0.02 2 110 25 25 GLN HG2 H 2.30 0.02 2 111 25 25 GLN HG3 H 2.57 0.02 2 112 25 25 GLN CA C 55.4 0.2 1 113 25 25 GLN CB C 30.5 0.2 1 114 25 25 GLN CG C 35.1 0.2 1 115 25 25 GLN N N 124.6 0.2 1 116 26 26 ILE H H 8.81 0.02 1 117 26 26 ILE HA H 4.82 0.02 1 118 26 26 ILE HB H 1.72 0.02 1 119 26 26 ILE HG12 H 0.76 0.02 2 120 26 26 ILE HG13 H 1.24 0.02 2 121 26 26 ILE HG2 H 0.55 0.02 1 122 26 26 ILE HD1 H 0.20 0.02 1 123 26 26 ILE CA C 59.4 0.2 1 124 26 26 ILE CB C 42.9 0.2 1 125 26 26 ILE CG1 C 25.5 0.2 1 126 26 26 ILE CG2 C 18.2 0.2 1 127 26 26 ILE CD1 C 13.9 0.2 1 128 26 26 ILE N N 118.7 0.2 1 129 27 27 GLY H H 8.20 0.02 1 130 27 27 GLY HA2 H 3.88 0.02 2 131 27 27 GLY HA3 H 4.58 0.02 2 132 27 27 GLY CA C 43.2 0.2 1 133 27 27 GLY N N 107.4 0.2 1 134 28 28 ASP H H 8.13 0.02 1 135 28 28 ASP HA H 4.42 0.02 1 136 28 28 ASP HB2 H 2.81 0.02 2 137 28 28 ASP HB3 H 2.81 0.02 2 138 28 28 ASP CA C 57.9 0.2 1 139 28 28 ASP CB C 42.2 0.2 1 140 28 28 ASP N N 119.0 0.2 1 141 29 29 SER H H 8.75 0.02 1 142 29 29 SER HA H 4.32 0.02 1 143 29 29 SER HB2 H 3.99 0.02 2 144 29 29 SER HB3 H 4.07 0.02 2 145 29 29 SER CA C 60.8 0.2 1 146 29 29 SER CB C 62.7 0.2 1 147 29 29 SER N N 112.1 0.2 1 148 30 30 GLU H H 7.66 0.02 1 149 30 30 GLU HA H 4.59 0.02 1 150 30 30 GLU HB2 H 2.04 0.02 2 151 30 30 GLU HB3 H 2.14 0.02 2 152 30 30 GLU HG2 H 2.20 0.02 2 153 30 30 GLU HG3 H 2.28 0.02 2 154 30 30 GLU CA C 56.3 0.2 1 155 30 30 GLU CB C 31.7 0.2 1 156 30 30 GLU CG C 37.2 0.2 1 157 30 30 GLU N N 119.0 0.2 1 158 31 31 PHE H H 7.51 0.02 1 159 31 31 PHE HA H 3.58 0.02 1 160 31 31 PHE HB2 H 3.02 0.02 2 161 31 31 PHE HB3 H 3.07 0.02 2 162 31 31 PHE HD1 H 6.97 0.02 3 163 31 31 PHE HD2 H 6.97 0.02 3 164 31 31 PHE HE1 H 6.96 0.02 3 165 31 31 PHE HE2 H 6.96 0.02 3 166 31 31 PHE CA C 63.2 0.2 1 167 31 31 PHE CB C 40.8 0.2 1 168 31 31 PHE CD1 C 132.0 0.2 3 169 31 31 PHE CD2 C 132.0 0.2 3 170 31 31 PHE CE1 C 131.2 0.2 3 171 31 31 PHE CE2 C 131.2 0.2 3 172 31 31 PHE N N 121.1 0.2 1 173 32 32 ASP H H 8.89 0.02 1 174 32 32 ASP HA H 4.65 0.02 1 175 32 32 ASP HB2 H 2.66 0.02 2 176 32 32 ASP HB3 H 2.66 0.02 2 177 32 32 ASP CA C 56.7 0.2 1 178 32 32 ASP CB C 40.3 0.2 1 179 32 32 ASP N N 118.5 0.2 1 180 33 33 ASN H H 8.33 0.02 1 181 33 33 ASN HA H 4.20 0.02 1 182 33 33 ASN HB2 H 2.64 0.02 2 183 33 33 ASN HB3 H 2.81 0.02 2 184 33 33 ASN HD21 H 6.93 0.02 2 185 33 33 ASN HD22 H 7.78 0.02 2 186 33 33 ASN CA C 56.1 0.2 1 187 33 33 ASN CB C 39.1 0.2 1 188 33 33 ASN N N 117.1 0.2 1 189 33 33 ASN ND2 N 112.3 0.2 1 190 34 34 LYS H H 7.74 0.02 1 191 34 34 LYS HA H 4.02 0.02 1 192 34 34 LYS HB2 H 1.16 0.02 2 193 34 34 LYS HB3 H 1.22 0.02 2 194 34 34 LYS HG2 H 1.16 0.02 2 195 34 34 LYS HG3 H 1.35 0.02 2 196 34 34 LYS HD2 H 1.34 0.02 2 197 34 34 LYS HD3 H 1.48 0.02 2 198 34 34 LYS HE2 H 2.88 0.02 2 199 34 34 LYS HE3 H 2.88 0.02 2 200 34 34 LYS CA C 56.4 0.2 1 201 34 34 LYS CB C 33.1 0.2 1 202 34 34 LYS CG C 25.9 0.2 1 203 34 34 LYS CD C 28.5 0.2 1 204 34 34 LYS CE C 42.3 0.2 1 205 34 34 LYS N N 112.9 0.2 1 206 35 35 VAL H H 7.69 0.02 1 207 35 35 VAL HA H 4.06 0.02 1 208 35 35 VAL HB H 0.46 0.02 1 209 35 35 VAL HG1 H 0.01 0.02 2 210 35 35 VAL HG2 H -0.41 0.02 2 211 35 35 VAL CA C 63.8 0.2 1 212 35 35 VAL CB C 32.4 0.2 1 213 35 35 VAL CG1 C 20.3 0.2 2 214 35 35 VAL CG2 C 20.4 0.2 2 215 35 35 VAL N N 114.6 0.2 1 216 36 36 THR H H 7.03 0.02 1 217 36 36 THR HA H 3.72 0.02 1 218 36 36 THR HB H 4.48 0.02 1 219 36 36 THR HG2 H 1.12 0.02 1 220 36 36 THR CA C 65.3 0.2 1 221 36 36 THR CB C 68.2 0.2 1 222 36 36 THR CG2 C 23.7 0.2 1 223 36 36 THR N N 110.0 0.2 1 224 37 37 SER H H 8.35 0.02 1 225 37 37 SER HA H 4.47 0.02 1 226 37 37 SER HB2 H 3.91 0.02 2 227 37 37 SER HB3 H 3.91 0.02 2 228 37 37 SER CA C 58.8 0.2 1 229 37 37 SER CB C 63.4 0.2 1 230 37 37 SER N N 113.6 0.2 1 231 38 38 CYS H H 6.81 0.02 1 232 38 38 CYS HA H 4.08 0.02 1 233 38 38 CYS HB2 H 2.60 0.02 2 234 38 38 CYS HB3 H 2.95 0.02 2 235 38 38 CYS CA C 59.8 0.2 1 236 38 38 CYS CB C 27.9 0.2 1 237 38 38 CYS N N 120.0 0.2 1 238 39 39 ASN H H 8.75 0.02 1 239 39 39 ASN HA H 5.11 0.02 1 240 39 39 ASN HB2 H 2.54 0.02 2 241 39 39 ASN HB3 H 2.80 0.02 2 242 39 39 ASN HD21 H 6.67 0.02 2 243 39 39 ASN HD22 H 7.42 0.02 2 244 39 39 ASN CA C 52.5 0.2 1 245 39 39 ASN CB C 38.6 0.2 1 246 39 39 ASN N N 124.3 0.2 1 247 39 39 ASN ND2 N 111.0 0.2 1 248 40 40 ASP H H 7.72 0.02 1 249 40 40 ASP HA H 4.59 0.02 1 250 40 40 ASP HB2 H 2.59 0.02 2 251 40 40 ASP HB3 H 2.98 0.02 2 252 40 40 ASP CA C 53.4 0.2 1 253 40 40 ASP CB C 42.1 0.2 1 254 40 40 ASP N N 119.0 0.2 1 255 41 41 ASN H H 9.75 0.02 1 256 41 41 ASN HA H 4.18 0.02 1 257 41 41 ASN HB2 H 3.12 0.02 2 258 41 41 ASN HB3 H 3.16 0.02 2 259 41 41 ASN CA C 54.4 0.2 1 260 41 41 ASN CB C 37.9 0.2 1 261 41 41 ASN N N 115.3 0.2 1 262 42 42 ILE H H 7.86 0.02 1 263 42 42 ILE HA H 4.02 0.02 1 264 42 42 ILE HB H 1.99 0.02 1 265 42 42 ILE HG12 H 1.17 0.02 2 266 42 42 ILE HG13 H 1.31 0.02 2 267 42 42 ILE HG2 H 0.63 0.02 1 268 42 42 ILE HD1 H 0.73 0.02 1 269 42 42 ILE CA C 59.5 0.2 1 270 42 42 ILE CB C 37.5 0.2 1 271 42 42 ILE CG1 C 27.3 0.2 1 272 42 42 ILE CG2 C 17.4 0.2 1 273 42 42 ILE CD1 C 10.8 0.2 1 274 42 42 ILE N N 120.8 0.2 1 275 43 43 LEU H H 8.14 0.02 1 276 43 43 LEU HB2 H 1.26 0.02 2 277 43 43 LEU HB3 H 2.11 0.02 2 278 43 43 LEU HD1 H 0.82 0.02 2 279 43 43 LEU HD2 H 0.82 0.02 2 280 43 43 LEU CA C 54.6 0.2 1 281 43 43 LEU CB C 42.5 0.2 1 282 43 43 LEU CG C 27.9 0.2 1 283 43 43 LEU CD1 C 24.7 0.2 2 284 43 43 LEU CD2 C 24.7 0.2 2 285 43 43 LEU N N 128.5 0.2 1 286 44 44 ILE H H 9.65 0.02 1 287 44 44 ILE HA H 5.05 0.02 1 288 44 44 ILE HB H 1.80 0.02 1 289 44 44 ILE HG12 H 0.93 0.02 2 290 44 44 ILE HG13 H 1.91 0.02 2 291 44 44 ILE HG2 H 0.95 0.02 1 292 44 44 ILE HD1 H 1.17 0.02 1 293 44 44 ILE CA C 60.0 0.2 1 294 44 44 ILE CB C 40.1 0.2 1 295 44 44 ILE CG1 C 28.3 0.2 1 296 44 44 ILE CG2 C 18.9 0.2 1 297 44 44 ILE CD1 C 15.4 0.2 1 298 44 44 ILE N N 128.8 0.2 1 299 45 45 LEU H H 9.39 0.02 1 300 45 45 LEU HA H 5.28 0.02 1 301 45 45 LEU HB2 H 1.45 0.02 2 302 45 45 LEU HB3 H 1.67 0.02 2 303 45 45 LEU HG H 1.64 0.02 1 304 45 45 LEU CA C 54.1 0.2 1 305 45 45 LEU CB C 45.0 0.2 1 306 45 45 LEU CG C 31.0 0.2 1 307 45 45 LEU CD1 C 25.7 0.2 2 308 45 45 LEU CD2 C 23.1 0.2 2 309 45 45 LEU N N 129.5 0.2 1 310 46 46 VAL H H 9.45 0.02 1 311 46 46 VAL HA H 4.60 0.02 1 312 46 46 VAL HB H 2.19 0.02 1 313 46 46 VAL HG1 H 1.03 0.02 2 314 46 46 VAL HG2 H 0.46 0.02 2 315 46 46 VAL CA C 61.3 0.2 1 316 46 46 VAL CB C 33.6 0.2 1 317 46 46 VAL CG1 C 22.1 0.2 2 318 46 46 VAL CG2 C 22.8 0.2 2 319 46 46 VAL N N 120.1 0.2 1 320 47 47 ASP H H 9.28 0.02 1 321 47 47 ASP HA H 5.17 0.02 1 322 47 47 ASP HB2 H 2.18 0.02 2 323 47 47 ASP HB3 H 2.98 0.02 2 324 47 47 ASP CA C 52.0 0.2 1 325 47 47 ASP CB C 38.6 0.2 1 326 47 47 ASP N N 125.6 0.2 1 327 48 48 PHE H H 8.75 0.02 1 328 48 48 PHE N N 118.1 0.2 1 329 55 55 PRO HA H 4.50 0.02 1 330 55 55 PRO HB2 H 2.58 0.02 2 331 55 55 PRO HB3 H 1.71 0.02 2 332 55 55 PRO HG2 H 2.11 0.02 2 333 55 55 PRO HG3 H 2.32 0.02 2 334 55 55 PRO HD2 H 3.93 0.02 2 335 55 55 PRO HD3 H 4.02 0.02 2 336 55 55 PRO CA C 64.8 0.2 1 337 55 55 PRO CB C 32.3 0.2 1 338 55 55 PRO CG C 28.4 0.2 1 339 55 55 PRO CD C 52.0 0.2 1 340 56 56 CYS H H 8.25 0.02 1 341 56 56 CYS HB2 H 3.59 0.02 2 342 56 56 CYS HB3 H 3.59 0.02 2 343 56 56 CYS CA C 64.6 0.2 1 344 56 56 CYS CB C 34.7 0.2 1 345 56 56 CYS N N 110.0 0.2 1 346 57 57 ARG H H 7.99 0.02 1 347 57 57 ARG HB2 H 2.05 0.02 2 348 57 57 ARG HB3 H 2.17 0.02 2 349 57 57 ARG HG2 H 1.78 0.02 2 350 57 57 ARG HG3 H 2.04 0.02 2 351 57 57 ARG HD2 H 3.32 0.02 2 352 57 57 ARG HD3 H 3.41 0.02 2 353 57 57 ARG CA C 58.9 0.2 1 354 57 57 ARG CB C 29.6 0.2 1 355 57 57 ARG CG C 27.4 0.2 1 356 57 57 ARG CD C 43.2 0.2 1 357 57 57 ARG N N 120.3 0.2 1 358 58 58 SER H H 8.00 0.02 1 359 58 58 SER HA H 4.33 0.02 1 360 58 58 SER HB2 H 3.98 0.02 2 361 58 58 SER HB3 H 4.02 0.02 2 362 58 58 SER CA C 60.7 0.2 1 363 58 58 SER CB C 62.8 0.2 1 364 58 58 SER N N 113.6 0.2 1 365 59 59 LEU H H 7.51 0.02 1 366 59 59 LEU HA H 4.40 0.02 1 367 59 59 LEU HB2 H 1.69 0.02 2 368 59 59 LEU HB3 H 1.82 0.02 2 369 59 59 LEU HG H 0.83 0.02 1 370 59 59 LEU HD1 H 0.85 0.02 2 371 59 59 LEU HD2 H 0.85 0.02 2 372 59 59 LEU CA C 56.1 0.2 1 373 59 59 LEU CB C 43.3 0.2 1 374 59 59 LEU CG C 25.8 0.2 1 375 59 59 LEU CD1 C 23.6 0.2 2 376 59 59 LEU CD2 C 23.6 0.2 2 377 59 59 LEU N N 120.6 0.2 1 378 60 60 GLU H H 7.34 0.02 1 379 60 60 GLU N N 118.7 0.2 1 380 61 61 PRO HA H 4.41 0.02 1 381 61 61 PRO HB2 H 2.36 0.02 2 382 61 61 PRO HB3 H 1.86 0.02 2 383 61 61 PRO HG2 H 2.07 0.02 2 384 61 61 PRO HG3 H 2.07 0.02 2 385 61 61 PRO HD2 H 3.68 0.02 2 386 61 61 PRO HD3 H 3.90 0.02 2 387 61 61 PRO CA C 65.6 0.2 1 388 61 61 PRO CB C 30.9 0.2 1 389 61 61 PRO CG C 28.3 0.2 1 390 61 61 PRO CD C 49.9 0.2 1 391 62 62 GLN H H 7.12 0.02 1 392 62 62 GLN HA H 4.20 0.02 1 393 62 62 GLN HB2 H 2.12 0.02 2 394 62 62 GLN HB3 H 2.40 0.02 2 395 62 62 GLN HG2 H 2.40 0.02 2 396 62 62 GLN HG3 H 2.51 0.02 2 397 62 62 GLN HE21 H 6.94 0.02 2 398 62 62 GLN HE22 H 7.35 0.02 2 399 62 62 GLN CA C 58.1 0.2 1 400 62 62 GLN CB C 28.5 0.2 1 401 62 62 GLN CG C 34.1 0.2 1 402 62 62 GLN N N 115.1 0.2 1 403 62 62 GLN NE2 N 110.7 0.2 1 404 63 63 LEU H H 8.15 0.02 1 405 63 63 LEU HA H 3.99 0.02 1 406 63 63 LEU HB2 H 1.27 0.02 2 407 63 63 LEU HB3 H 2.02 0.02 2 408 63 63 LEU HG H 0.72 0.02 1 409 63 63 LEU HD1 H 0.70 0.02 2 410 63 63 LEU HD2 H 0.70 0.02 2 411 63 63 LEU CA C 57.4 0.2 1 412 63 63 LEU CB C 41.4 0.2 1 413 63 63 LEU CG C 25.8 0.2 1 414 63 63 LEU CD1 C 22.0 0.2 2 415 63 63 LEU CD2 C 22.0 0.2 2 416 63 63 LEU N N 120.0 0.2 1 417 64 64 GLU H H 8.28 0.02 1 418 64 64 GLU HA H 3.84 0.02 1 419 64 64 GLU HB2 H 2.05 0.02 2 420 64 64 GLU HB3 H 2.11 0.02 2 421 64 64 GLU HG2 H 2.24 0.02 2 422 64 64 GLU HG3 H 2.38 0.02 2 423 64 64 GLU CA C 59.6 0.2 1 424 64 64 GLU CB C 29.4 0.2 1 425 64 64 GLU CG C 35.8 0.2 1 426 64 64 GLU N N 119.0 0.2 1 427 65 65 LYS H H 7.17 0.02 1 428 65 65 LYS HA H 4.08 0.02 1 429 65 65 LYS HB2 H 1.96 0.02 2 430 65 65 LYS HB3 H 1.96 0.02 2 431 65 65 LYS HG2 H 1.49 0.02 2 432 65 65 LYS HG3 H 1.62 0.02 2 433 65 65 LYS CA C 59.1 0.2 1 434 65 65 LYS CB C 32.0 0.2 1 435 65 65 LYS CG C 25.1 0.2 1 436 65 65 LYS CD C 28.9 0.2 1 437 65 65 LYS CE C 42.1 0.2 1 438 65 65 LYS N N 117.0 0.2 1 439 66 66 LEU H H 7.65 0.02 1 440 66 66 LEU HA H 4.21 0.02 1 441 66 66 LEU HB2 H 1.40 0.02 2 442 66 66 LEU HB3 H 1.99 0.02 2 443 66 66 LEU HG H 1.94 0.02 1 444 66 66 LEU HD1 H 0.91 0.02 2 445 66 66 LEU HD2 H 0.91 0.02 2 446 66 66 LEU CA C 57.9 0.2 1 447 66 66 LEU CB C 41.7 0.2 1 448 66 66 LEU CG C 26.4 0.2 1 449 66 66 LEU CD1 C 23.5 0.2 2 450 66 66 LEU CD2 C 23.5 0.2 2 451 66 66 LEU N N 119.7 0.2 1 452 67 67 ALA H H 8.47 0.02 1 453 67 67 ALA HA H 3.86 0.02 1 454 67 67 ALA HB H 1.45 0.02 1 455 67 67 ALA CA C 54.7 0.2 1 456 67 67 ALA CB C 18.1 0.2 1 457 67 67 ALA N N 120.8 0.2 1 458 68 68 GLN H H 7.37 0.02 1 459 68 68 GLN HA H 4.06 0.02 1 460 68 68 GLN HB2 H 2.18 0.02 2 461 68 68 GLN HB3 H 2.18 0.02 2 462 68 68 GLN HG2 H 2.42 0.02 2 463 68 68 GLN HG3 H 2.60 0.02 2 464 68 68 GLN HE21 H 6.86 0.02 2 465 68 68 GLN HE22 H 7.54 0.02 2 466 68 68 GLN CA C 57.7 0.2 1 467 68 68 GLN CB C 28.9 0.2 1 468 68 68 GLN CG C 33.9 0.2 1 469 68 68 GLN N N 113.2 0.2 1 470 68 68 GLN NE2 N 111.6 0.2 1 471 69 69 GLN H H 7.96 0.02 1 472 69 69 GLN HA H 4.03 0.02 1 473 69 69 GLN HB2 H 1.80 0.02 2 474 69 69 GLN HB3 H 2.05 0.02 2 475 69 69 GLN HG2 H 1.76 0.02 2 476 69 69 GLN HG3 H 2.16 0.02 2 477 69 69 GLN HE21 H 6.57 0.02 2 478 69 69 GLN HE22 H 7.11 0.02 2 479 69 69 GLN CA C 57.9 0.2 1 480 69 69 GLN CB C 29.0 0.2 1 481 69 69 GLN CG C 33.1 0.2 1 482 69 69 GLN N N 119.5 0.2 1 483 69 69 GLN NE2 N 109.6 0.2 1 484 70 70 TYR H H 7.97 0.02 1 485 70 70 TYR HA H 4.99 0.02 1 486 70 70 TYR HB2 H 2.52 0.02 2 487 70 70 TYR HB3 H 3.43 0.02 2 488 70 70 TYR HD1 H 7.27 0.02 3 489 70 70 TYR HD2 H 7.27 0.02 3 490 70 70 TYR HE1 H 6.70 0.02 3 491 70 70 TYR HE2 H 6.70 0.02 3 492 70 70 TYR CB C 38.0 0.2 1 493 70 70 TYR CA C 57.2 0.2 1 494 70 70 TYR CD1 C 133.2 0.2 3 495 70 70 TYR CD2 C 133.2 0.2 3 496 70 70 TYR CE1 C 118.3 0.2 3 497 70 70 TYR CE2 C 118.3 0.2 3 498 70 70 TYR N N 117.2 0.2 1 499 71 71 THR H H 7.10 0.02 1 500 71 71 THR HA H 4.19 0.02 1 501 71 71 THR HB H 4.36 0.02 1 502 71 71 THR HG2 H 1.33 0.02 1 503 71 71 THR CA C 64.8 0.2 1 504 71 71 THR CB C 69.3 0.2 1 505 71 71 THR CG2 C 21.6 0.2 1 506 71 71 THR N N 112.1 0.2 1 507 72 72 GLU H H 8.62 0.02 1 508 72 72 GLU HA H 4.30 0.02 1 509 72 72 GLU HB2 H 2.02 0.02 2 510 72 72 GLU HB3 H 2.10 0.02 2 511 72 72 GLU HG2 H 2.30 0.02 2 512 72 72 GLU HG3 H 2.34 0.02 2 513 72 72 GLU CA C 58.2 0.2 1 514 72 72 GLU CB C 30.2 0.2 1 515 72 72 GLU CG C 36.7 0.2 1 516 72 72 GLU N N 117.4 0.2 1 517 73 73 ASN H H 8.03 0.02 1 518 73 73 ASN HA H 5.00 0.02 1 519 73 73 ASN HB2 H 2.83 0.02 2 520 73 73 ASN HB3 H 3.01 0.02 2 521 73 73 ASN HD21 H 7.00 0.02 2 522 73 73 ASN HD22 H 7.86 0.02 2 523 73 73 ASN CA C 54.1 0.2 1 524 73 73 ASN CB C 41.3 0.2 1 525 73 73 ASN N N 113.1 0.2 1 526 73 73 ASN ND2 N 111.4 0.2 1 527 74 74 VAL H H 7.92 0.02 1 528 74 74 VAL HA H 5.55 0.02 1 529 74 74 VAL HB H 2.13 0.02 1 530 74 74 VAL HG1 H 0.78 0.02 2 531 74 74 VAL HG2 H 0.72 0.2 2 532 74 74 VAL CA C 60.0 0.2 1 533 74 74 VAL CB C 35.9 0.2 1 534 74 74 VAL CG1 C 22.9 0.2 2 535 74 74 VAL CG2 C 21.5 0.2 2 536 74 74 VAL N N 119.3 0.2 1 537 75 75 LYS H H 8.69 0.02 1 538 75 75 LYS HA H 4.56 0.02 1 539 75 75 LYS HB2 H 1.48 0.02 2 540 75 75 LYS HB3 H 1.54 0.02 2 541 75 75 LYS HG2 H 1.19 0.02 2 542 75 75 LYS HG3 H 1.19 0.02 2 543 75 75 LYS HD2 H 1.59 0.02 2 544 75 75 LYS HD3 H 1.66 0.02 2 545 75 75 LYS HE2 H 2.79 0.02 2 546 75 75 LYS HE3 H 2.87 0.02 2 547 75 75 LYS CA C 54.2 0.2 1 548 75 75 LYS CB C 36.4 0.2 1 549 75 75 LYS CG C 24.8 0.2 1 550 75 75 LYS CD C 28.4 0.2 1 551 75 75 LYS CE C 41.8 0.2 1 552 75 75 LYS N N 127.5 0.2 1 553 76 76 ILE H H 8.76 0.02 1 554 76 76 ILE HA H 4.60 0.02 1 555 76 76 ILE HB H 1.66 0.02 1 556 76 76 ILE HG12 H 0.85 0.02 2 557 76 76 ILE HG13 H 1.57 0.02 2 558 76 76 ILE HG2 H 0.75 0.02 1 559 76 76 ILE HD1 H 0.71 0.02 1 560 76 76 ILE CA C 60.5 0.2 1 561 76 76 ILE CB C 38.6 0.2 1 562 76 76 ILE CG1 C 27.2 0.2 1 563 76 76 ILE CG2 C 16.7 0.2 1 564 76 76 ILE CD1 C 14.0 0.2 1 565 76 76 ILE N N 123.0 0.2 1 566 77 77 TYR H H 9.06 0.02 1 567 77 77 TYR HA H 5.68 0.02 1 568 77 77 TYR HB2 H 2.39 0.02 2 569 77 77 TYR HB3 H 2.97 0.02 2 570 77 77 TYR HD1 H 6.88 0.02 3 571 77 77 TYR HD2 H 6.88 0.02 3 572 77 77 TYR HE1 H 6.61 0.02 3 573 77 77 TYR HE2 H 6.61 0.02 3 574 77 77 TYR CA C 55.7 0.2 1 575 77 77 TYR CB C 43.7 0.2 1 576 77 77 TYR CD1 C 133.0 0.2 3 577 77 77 TYR CD2 C 133.0 0.2 3 578 77 77 TYR CE1 C 117.5 0.2 3 579 77 77 TYR CE2 C 117.5 0.2 3 580 77 77 TYR N N 124.5 0.2 1 581 80 80 ASN HA H 4.89 0.02 1 582 80 80 ASN HB2 H 2.95 0.02 2 583 80 80 ASN HB3 H 3.14 0.02 2 584 80 80 ASN HD21 H 6.97 0.02 2 585 80 80 ASN HD22 H 7.71 0.02 2 586 80 80 ASN CB C 36.9 0.2 1 587 80 80 ASN ND2 N 114.3 0.2 1 588 81 81 ILE HA H 4.98 0.2 1 589 81 81 ILE HG2 H 0.89 0.02 1 590 81 81 ILE HD1 H 0.50 0.02 1 591 81 81 ILE CA C 62.6 0.2 1 592 81 81 ILE CG2 C 15.3 0.2 1 593 81 81 ILE CD1 C 13.4 0.2 1 594 82 82 GLU HA H 4.22 0.02 1 595 82 82 GLU CA C 58.9 0.2 1 596 82 82 GLU CB C 29.7 0.2 1 597 83 83 ASP H H 6.78 0.02 1 598 83 83 ASP HB2 H 2.45 0.02 2 599 83 83 ASP HB3 H 2.81 0.02 2 600 83 83 ASP CA C 53.8 0.2 1 601 83 83 ASP CB C 42.9 0.2 1 602 83 83 ASP N N 113.8 0.2 1 603 84 84 ASN H H 7.59 0.02 1 604 84 84 ASN HA H 5.03 0.02 1 605 84 84 ASN HB2 H 2.61 0.02 2 606 84 84 ASN HB3 H 2.69 0.02 2 607 84 84 ASN CA C 53.8 0.2 1 608 84 84 ASN CB C 41.7 0.2 1 609 84 84 ASN N N 118.4 0.2 1 610 85 85 GLN H H 9.04 0.02 1 611 85 85 GLN HA H 4.73 0.02 1 612 85 85 GLN HB2 H 2.05 0.02 2 613 85 85 GLN HB3 H 2.28 0.02 2 614 85 85 GLN HG2 H 2.38 0.02 2 615 85 85 GLN HG3 H 2.48 0.02 2 616 85 85 GLN HE21 H 6.71 0.02 2 617 85 85 GLN HE22 H 7.44 0.02 2 618 85 85 GLN CA C 56.3 0.2 1 619 85 85 GLN CB C 30.8 0.2 1 620 85 85 GLN CG C 34.3 0.2 1 621 85 85 GLN N N 122.2 0.2 1 622 85 85 GLN NE2 N 112.3 0.2 1 623 86 86 ASP H H 10.27 0.02 1 624 86 86 ASP HA H 4.41 0.02 1 625 86 86 ASP HB2 H 2.61 0.02 2 626 86 86 ASP HB3 H 2.61 0.02 2 627 86 86 ASP CA C 58.8 0.2 1 628 86 86 ASP CB C 40.2 0.2 1 629 86 86 ASP N N 126.1 0.2 1 630 87 87 VAL H H 8.13 0.02 1 631 87 87 VAL HA H 3.50 0.02 1 632 87 87 VAL HB H 1.90 0.02 1 633 87 87 VAL HG1 H 0.74 0.02 2 634 87 87 VAL HG2 H 0.17 0.02 2 635 87 87 VAL CA C 66.7 0.2 1 636 87 87 VAL CB C 30.6 0.2 1 637 87 87 VAL CG1 C 23.7 0.2 2 638 87 87 VAL CG2 C 20.4 0.2 2 639 87 87 VAL N N 123.9 0.2 1 640 88 88 ALA H H 9.24 0.02 1 641 88 88 ALA HA H 3.52 0.02 1 642 88 88 ALA HB H 1.37 0.02 1 643 88 88 ALA CA C 55.0 0.2 1 644 88 88 ALA CB C 17.4 0.2 1 645 88 88 ALA N N 121.7 0.2 1 646 89 89 THR H H 8.01 0.02 1 647 89 89 THR HA H 3.96 0.02 1 648 89 89 THR HB H 4.39 0.02 1 649 89 89 THR HG2 H 1.23 0.02 1 650 89 89 THR CA C 66.5 0.2 1 651 89 89 THR CB C 68.6 0.2 1 652 89 89 THR CG2 C 21.3 0.2 1 653 89 89 THR N N 113.3 0.2 1 654 90 90 GLN H H 8.21 0.02 1 655 90 90 GLN HA H 3.85 0.02 1 656 90 90 GLN HB2 H 1.92 0.02 2 657 90 90 GLN HB3 H 2.08 0.02 2 658 90 90 GLN HG2 H 1.82 0.02 2 659 90 90 GLN HG3 H 2.14 0.02 2 660 90 90 GLN HE21 H 6.78 0.02 2 661 90 90 GLN HE22 H 7.12 0.02 2 662 90 90 GLN CA C 59.0 0.2 1 663 90 90 GLN CB C 28.1 0.2 1 664 90 90 GLN CG C 33.1 0.2 1 665 90 90 GLN N N 123.7 0.2 1 666 90 90 GLN NE2 N 110.5 0.2 1 667 91 91 TYR H H 7.78 0.02 1 668 91 91 TYR HA H 4.44 0.02 1 669 91 91 TYR HB2 H 2.32 0.02 2 670 91 91 TYR HB3 H 3.34 0.02 2 671 91 91 TYR HD1 H 7.32 0.02 3 672 91 91 TYR HD2 H 7.32 0.02 3 673 91 91 TYR HE1 H 6.85 0.02 3 674 91 91 TYR HE2 H 6.85 0.02 3 675 91 91 TYR CA C 59.1 0.2 1 676 91 91 TYR CB C 38.6 0.2 1 677 91 91 TYR CD1 C 133.0 0.2 3 678 91 91 TYR CD2 C 133.0 0.2 3 679 91 91 TYR CE1 C 118.1 0.2 3 680 91 91 TYR CE2 C 118.1 0.2 3 681 91 91 TYR N N 112.7 0.2 1 682 92 92 GLY H H 7.66 0.02 1 683 92 92 GLY HA2 H 3.88 0.02 2 684 92 92 GLY HA3 H 3.88 0.02 2 685 92 92 GLY CA C 47.2 0.2 1 686 92 92 GLY N N 110.0 0.2 1 687 93 93 VAL H H 8.57 0.2 1 688 93 93 VAL HA H 3.88 0.02 1 689 93 93 VAL HB H 1.55 0.02 1 690 93 93 VAL HG1 H 0.52 0.02 2 691 93 93 VAL HG2 H 0.11 0.02 2 692 93 93 VAL CA C 63.0 0.2 1 693 93 93 VAL CB C 30.6 0.2 1 694 93 93 VAL CG1 C 20.2 0.2 2 695 93 93 VAL CG2 C 20.2 0.2 2 696 93 93 VAL N N 121.4 0.2 1 697 94 94 SER H H 8.46 0.02 1 698 94 94 SER HA H 4.51 0.02 1 699 94 94 SER HB2 H 3.71 0.02 2 700 94 94 SER HB3 H 3.94 0.02 2 701 94 94 SER CA C 57.7 0.2 1 702 94 94 SER CB C 64.3 0.2 1 703 94 94 SER N N 122.7 0.2 1 704 95 95 ALA H H 7.87 0.02 1 705 95 95 ALA HA H 4.65 0.02 1 706 95 95 ALA HB H 1.30 0.02 1 707 95 95 ALA CA C 51.5 0.2 1 708 95 95 ALA CB C 21.3 0.2 1 709 95 95 ALA N N 125.0 0.2 1 710 96 96 ILE H H 8.42 0.02 1 711 96 96 ILE N N 113.2 0.2 1 712 98 98 THR HA H 5.18 0.02 1 713 98 98 THR HB H 3.97 0.02 1 714 98 98 THR HG2 H 1.13 0.02 1 715 98 98 THR CA C 63.6 0.2 1 716 98 98 THR CB C 73.4 0.2 1 717 98 98 THR CG2 C 22.0 0.2 1 718 99 99 ILE H H 9.30 0.02 1 719 99 99 ILE HA H 5.60 0.02 1 720 99 99 ILE HB H 1.87 0.02 1 721 99 99 ILE HG12 H 1.39 0.02 2 722 99 99 ILE HG13 H 1.54 0.02 2 723 99 99 ILE HG2 H 0.77 0.02 1 724 99 99 ILE HD1 H 0.89 0.02 1 725 99 99 ILE CA C 58.5 0.2 1 726 99 99 ILE CB C 40.1 0.2 1 727 99 99 ILE CG1 C 28.9 0.2 1 728 99 99 ILE CG2 C 19.0 0.2 1 729 99 99 ILE CD1 C 13.3 0.2 1 730 99 99 ILE N N 126.5 0.2 1 731 100 100 LEU H H 9.10 0.02 1 732 100 100 LEU HA H 5.14 0.02 1 733 100 100 LEU HB2 H 1.37 0.02 2 734 100 100 LEU HB3 H 1.95 0.02 2 735 100 100 LEU HG H 1.85 0.02 1 736 100 100 LEU HD1 H 0.86 0.02 2 737 100 100 LEU HD2 H 0.86 0.02 2 738 100 100 LEU CA C 53.2 0.2 1 739 100 100 LEU CB C 46.0 0.2 1 740 100 100 LEU CG C 27.8 0.2 1 741 100 100 LEU CD1 C 24.0 0.2 2 742 100 100 LEU CD2 C 24.0 0.2 2 743 100 100 LEU N N 125.7 0.2 1 744 101 101 MET H H 8.11 0.02 1 745 101 101 MET HA H 5.87 0.02 1 746 101 101 MET HB2 H 1.67 0.02 2 747 101 101 MET HB3 H 1.72 0.02 2 748 101 101 MET HG2 H 2.26 0.02 2 749 101 101 MET HG3 H 2.33 0.02 2 750 101 101 MET HE H 1.95 0.02 1 751 101 101 MET CA C 54.5 0.2 1 752 101 101 MET CB C 34.2 0.2 1 753 101 101 MET CG C 34.1 0.2 1 754 101 101 MET CE C 19.5 0.2 1 755 101 101 MET N N 117.8 0.2 1 756 102 102 PHE H H 9.97 0.02 1 757 102 102 PHE HA H 5.58 0.02 1 758 102 102 PHE HB2 H 2.65 0.02 2 759 102 102 PHE HB3 H 2.80 0.02 2 760 102 102 PHE HD1 H 6.78 0.02 3 761 102 102 PHE HD2 H 6.78 0.02 3 762 102 102 PHE HE1 H 6.77 0.02 3 763 102 102 PHE HE2 H 6.77 0.02 3 764 102 102 PHE HZ H 7.09 0.02 1 765 102 102 PHE CA C 56.1 0.2 1 766 102 102 PHE CB C 45.0 0.2 1 767 102 102 PHE CD1 C 131.7 0.2 3 768 102 102 PHE CD2 C 131.7 0.2 3 769 102 102 PHE CE1 C 131.3 0.2 3 770 102 102 PHE CE2 C 131.3 0.2 3 771 102 102 PHE CZ C 131.0 0.2 1 772 102 102 PHE N N 123.3 0.2 1 773 103 103 LYS H H 8.64 0.02 1 774 103 103 LYS HA H 4.59 0.02 1 775 103 103 LYS HB2 H 1.70 0.02 2 776 103 103 LYS HB3 H 1.74 0.02 2 777 103 103 LYS HG2 H 1.26 0.02 2 778 103 103 LYS HG3 H 1.26 0.02 2 779 103 103 LYS HD2 H 1.63 0.02 2 780 103 103 LYS HD3 H 1.63 0.02 2 781 103 103 LYS HE2 H 2.84 0.02 2 782 103 103 LYS HE3 H 2.84 0.02 2 783 103 103 LYS CA C 57.6 0.2 1 784 103 103 LYS CB C 36.9 0.2 1 785 103 103 LYS CG C 24.5 0.2 1 786 103 103 LYS CD C 29.7 0.2 1 787 103 103 LYS CE C 41.7 0.2 1 788 103 103 LYS N N 117.0 0.2 1 789 104 104 ASN H H 10.18 0.02 1 790 104 104 ASN CA C 54.3 0.2 1 791 104 104 ASN CB C 37.1 0.2 1 792 104 104 ASN N N 130.4 0.2 1 793 105 105 GLY H H 9.84 0.02 1 794 105 105 GLY HA2 H 3.66 0.02 2 795 105 105 GLY HA3 H 4.43 0.02 2 796 105 105 GLY CA C 46.1 0.2 1 797 105 105 GLY N N 103.9 0.2 1 798 106 106 LYS H H 7.84 0.02 1 799 106 106 LYS HA H 4.73 0.02 1 800 106 106 LYS HB2 H 1.88 0.02 2 801 106 106 LYS HB3 H 1.88 0.02 2 802 106 106 LYS HG2 H 1.43 0.02 2 803 106 106 LYS HG3 H 1.55 0.02 2 804 106 106 LYS HD2 H 1.75 0.02 2 805 106 106 LYS HD3 H 1.75 0.02 2 806 106 106 LYS HE2 H 3.09 0.02 2 807 106 106 LYS HE3 H 3.09 0.02 2 808 106 106 LYS CA C 54.5 0.2 1 809 106 106 LYS CB C 34.4 0.2 1 810 106 106 LYS CG C 24.8 0.2 1 811 106 106 LYS CD C 28.9 0.2 1 812 106 106 LYS CE C 42.3 0.2 1 813 106 106 LYS N N 120.3 0.2 1 814 107 107 LYS H H 8.87 0.02 1 815 107 107 LYS HA H 3.62 0.02 1 816 107 107 LYS HB2 H 1.48 0.02 2 817 107 107 LYS HB3 H 1.84 0.02 2 818 107 107 LYS HG2 H 0.83 0.02 2 819 107 107 LYS HG3 H 0.83 0.02 2 820 107 107 LYS HD2 H 1.56 0.02 2 821 107 107 LYS HD3 H 1.70 0.02 2 822 107 107 LYS HE2 H 2.90 0.02 2 823 107 107 LYS HE3 H 2.90 0.02 2 824 107 107 LYS CA C 56.6 0.2 1 825 107 107 LYS CB C 31.6 0.2 1 826 107 107 LYS CG C 24.3 0.2 1 827 107 107 LYS CD C 29.7 0.2 1 828 107 107 LYS CE C 41.7 0.2 1 829 107 107 LYS N N 124.8 0.2 1 830 108 108 LEU H H 9.30 0.02 1 831 108 108 LEU HA H 4.44 0.02 1 832 108 108 LEU HB2 H 1.22 0.02 2 833 108 108 LEU HB3 H 1.42 0.02 2 834 108 108 LEU HG H 1.68 0.02 1 835 108 108 LEU HD1 H 0.80 0.02 2 836 108 108 LEU HD2 H 0.80 0.02 2 837 108 108 LEU CA C 55.3 0.2 1 838 108 108 LEU CB C 44.2 0.2 1 839 108 108 LEU CG C 26.4 0.2 1 840 108 108 LEU CD1 C 22.5 0.2 2 841 108 108 LEU CD2 C 22.5 0.2 2 842 108 108 LEU N N 128.9 0.2 1 843 109 109 SER H H 7.26 0.02 1 844 109 109 SER HA H 4.55 0.02 1 845 109 109 SER HB2 H 3.43 0.02 2 846 109 109 SER HB3 H 3.67 0.02 2 847 109 109 SER CA C 57.2 0.2 1 848 109 109 SER CB C 64.5 0.2 1 849 109 109 SER N N 109.0 0.2 1 850 110 110 GLN H H 8.25 0.02 1 851 110 110 GLN HA H 5.22 0.02 1 852 110 110 GLN HB2 H 1.78 0.02 2 853 110 110 GLN HB3 H 2.10 0.02 2 854 110 110 GLN HG2 H 2.03 0.02 2 855 110 110 GLN HG3 H 2.23 0.02 2 856 110 110 GLN HE21 H 6.96 0.02 2 857 110 110 GLN HE22 H 7.34 0.02 2 858 110 110 GLN CA C 54.5 0.2 1 859 110 110 GLN CB C 31.9 0.2 1 860 110 110 GLN CG C 32.5 0.2 1 861 110 110 GLN N N 120.3 0.2 1 862 110 110 GLN NE2 N 110.6 0.2 1 863 111 111 VAL H H 9.26 0.02 1 864 111 111 VAL HA H 4.34 0.02 1 865 111 111 VAL HB H 1.91 0.02 1 866 111 111 VAL HG1 H 0.82 0.02 2 867 111 111 VAL HG2 H 0.82 0.02 2 868 111 111 VAL CA C 61.8 0.2 1 869 111 111 VAL CB C 34.7 0.2 1 870 111 111 VAL CG1 C 21.2 0.2 2 871 111 111 VAL CG2 C 21.2 0.2 2 872 111 111 VAL N N 124.0 0.2 1 873 112 112 ILE H H 8.99 0.02 1 874 112 112 ILE HB H 1.79 0.02 1 875 112 112 ILE HG12 H 1.24 0.02 2 876 112 112 ILE HG13 H 1.53 0.02 2 877 112 112 ILE HG2 H 0.86 0.02 1 878 112 112 ILE HD1 H 0.90 0.02 1 879 112 112 ILE CA C 61.3 0.2 1 880 112 112 ILE CB C 38.9 0.2 1 881 112 112 ILE CG1 C 27.6 0.2 1 882 112 112 ILE CG2 C 17.6 0.2 1 883 112 112 ILE CD1 C 13.8 0.2 1 884 112 112 ILE N N 129.7 0.2 1 885 113 113 GLY H H 8.42 0.02 1 886 113 113 GLY HA2 H 3.67 0.02 2 887 113 113 GLY HA3 H 4.53 0.02 2 888 113 113 GLY CA C 43.8 @ 1 889 113 113 GLY N N 115.3 0.2 1 890 114 114 ALA H H 8.40 0.02 1 891 114 114 ALA HA H 4.38 0.02 1 892 114 114 ALA HB H 1.33 0.02 1 893 114 114 ALA CA C 50.6 0.2 1 894 114 114 ALA CB C 18.6 0.2 1 895 114 114 ALA N N 120.4 0.2 1 896 115 115 ASP H H 7.60 0.02 1 897 115 115 ASP HA H 4.77 0.02 1 898 115 115 ASP HB2 H 2.47 0.02 2 899 115 115 ASP HB3 H 2.83 0.02 2 900 115 115 ASP CA C 52.5 0.2 1 901 115 115 ASP CB C 40.7 0.2 1 902 115 115 ASP N N 120.7 0.2 1 903 116 116 ILE H H 8.56 0.02 1 904 116 116 ILE HA H 4.02 0.02 1 905 116 116 ILE HB H 1.82 0.02 1 906 116 116 ILE HG12 H 1.46 0.02 2 907 116 116 ILE HG13 H 1.46 0.02 2 908 116 116 ILE HG2 H 1.01 0.02 1 909 116 116 ILE HD1 H 0.80 0.02 1 910 116 116 ILE CA C 60.9 0.2 1 911 116 116 ILE CB C 38.5 0.2 1 912 116 116 ILE CG1 C 28.1 0.2 1 913 116 116 ILE CG2 C 18.7 0.2 1 914 116 116 ILE CD1 C 14.0 0.2 1 915 116 116 ILE N N 125.9 0.2 1 916 117 117 SER H H 8.33 0.02 1 917 117 117 SER HA H 4.19 0.02 1 918 117 117 SER HB2 H 3.98 0.02 2 919 117 117 SER HB3 H 3.98 0.02 2 920 117 117 SER CA C 61.8 0.2 1 921 117 117 SER CB C 62.0 0.2 1 922 117 117 SER N N 117.9 0.2 1 923 118 118 LYS H H 7.50 0.02 1 924 118 118 LYS HA H 4.22 0.02 1 925 118 118 LYS HB2 H 1.84 0.02 2 926 118 118 LYS HB3 H 1.84 0.02 2 927 118 118 LYS HG2 H 1.48 0.02 2 928 118 118 LYS HG3 H 1.48 0.02 2 929 118 118 LYS HD2 H 1.74 0.02 2 930 118 118 LYS HD3 H 1.80 0.02 2 931 118 118 LYS HE2 H 3.01 0.02 2 932 118 118 LYS HE3 H 3.01 0.02 2 933 118 118 LYS CA C 57.9 0.2 1 934 118 118 LYS CB C 32.4 0.2 1 935 118 118 LYS CG C 25.3 0.2 1 936 118 118 LYS CD C 28.8 0.2 1 937 118 118 LYS CE C 42.1 @ 1 938 118 118 LYS N N 123.3 0.2 1 939 119 119 ILE H H 7.62 0.02 1 940 119 119 ILE HA H 3.44 0.02 1 941 119 119 ILE HB H 1.98 0.02 1 942 119 119 ILE HG12 H 0.70 0.02 2 943 119 119 ILE HG13 H 1.90 0.02 2 944 119 119 ILE HG2 H 0.67 0.02 1 945 119 119 ILE HD1 H 0.80 0.02 1 946 119 119 ILE CA C 66.3 0.2 1 947 119 119 ILE CB C 37.8 0.2 1 948 119 119 ILE CG1 C 30.1 0.2 1 949 119 119 ILE CG2 C 17.3 0.2 1 950 119 119 ILE CD1 C 14.3 0.2 1 951 119 119 ILE N N 119.0 0.2 1 952 120 120 ILE H H 8.40 0.02 1 953 120 120 ILE HA H 3.44 0.02 1 954 120 120 ILE HB H 1.82 0.02 1 955 120 120 ILE HG12 H 1.02 0.02 2 956 120 120 ILE HG13 H 1.81 0.02 2 957 120 120 ILE HG2 H 0.95 0.02 1 958 120 120 ILE HD1 H 0.93 0.02 1 959 120 120 ILE CA C 66.3 0.2 1 960 120 120 ILE CB C 38.3 0.2 1 961 120 120 ILE CG1 C 30.9 0.2 1 962 120 120 ILE CG2 C 17.1 0.2 1 963 120 120 ILE CD1 C 14.0 0.2 1 964 120 120 ILE N N 118.8 0.2 1 965 121 121 SER H H 7.93 0.02 1 966 121 121 SER HA H 4.19 0.02 1 967 121 121 SER HB2 H 3.98 0.02 2 968 121 121 SER HB3 H 4.01 0.02 2 969 121 121 SER CA C 62.1 0.2 1 970 121 121 SER CB C 62.5 0.2 1 971 121 121 SER N N 113.9 0.2 1 972 122 122 GLU H H 8.00 0.02 1 973 122 122 GLU HA H 4.15 0.02 1 974 122 122 GLU HB2 H 1.81 0.02 2 975 122 122 GLU HB3 H 2.05 0.02 2 976 122 122 GLU HG2 H 2.08 0.02 2 977 122 122 GLU HG3 H 2.35 0.02 2 978 122 122 GLU CA C 58.6 0.2 1 979 122 122 GLU CB C 29.1 0.2 1 980 122 122 GLU CG C 36.6 0.2 1 981 122 122 GLU N N 119.4 0.2 1 982 123 123 ILE H H 8.35 0.02 1 983 123 123 ILE HA H 3.38 0.02 1 984 123 123 ILE HB H 1.76 0.02 1 985 123 123 ILE HG12 H 0.57 0.02 2 986 123 123 ILE HG13 H 1.77 0.02 2 987 123 123 ILE HG2 H 0.10 0.02 1 988 123 123 ILE HD1 H 0.52 0.02 1 989 123 123 ILE CA C 66.1 0.2 1 990 123 123 ILE CB C 37.8 0.2 1 991 123 123 ILE CG1 C 28.9 0.2 1 992 123 123 ILE CG2 C 16.5 0.2 1 993 123 123 ILE CD1 C 15.1 0.2 1 994 123 123 ILE N N 121.6 0.2 1 995 124 124 ASN H H 8.24 0.02 1 996 124 124 ASN HA H 4.33 0.02 1 997 124 124 ASN HB2 H 2.81 0.02 2 998 124 124 ASN HB3 H 2.88 0.02 2 999 124 124 ASN HD21 H 6.93 0.02 2 1000 124 124 ASN HD22 H 7.64 0.02 2 1001 124 124 ASN CA C 56.0 0.2 1 1002 124 124 ASN CB C 37.7 0.2 1 1003 124 124 ASN N N 116.0 0.2 1 1004 124 124 ASN ND2 N 112.4 0.2 1 1005 125 125 ASN H H 7.95 0.02 1 1006 125 125 ASN HA H 4.64 0.02 1 1007 125 125 ASN HB2 H 2.76 0.02 2 1008 125 125 ASN HB3 H 2.85 0.02 2 1009 125 125 ASN HD21 H 6.79 0.02 2 1010 125 125 ASN HD22 H 7.44 0.02 2 1011 125 125 ASN CA C 54.4 0.2 1 1012 125 125 ASN CB C 39.2 0.2 1 1013 125 125 ASN N N 115.4 0.2 1 1014 125 125 ASN ND2 N 111.6 0.2 1 1015 126 126 ASN H H 7.71 0.02 1 1016 126 126 ASN HA H 5.03 0.02 1 1017 126 126 ASN HB2 H 2.47 0.02 2 1018 126 126 ASN HB3 H 2.75 0.02 2 1019 126 126 ASN HD21 H 7.25 0.02 2 1020 126 126 ASN HD22 H 7.72 0.02 2 1021 126 126 ASN CA C 54.3 0.2 1 1022 126 126 ASN CB C 42.3 0.2 1 1023 126 126 ASN N N 115.4 0.2 1 1024 126 126 ASN ND2 N 115.6 0.2 1 1025 127 127 ILE H H 7.52 0.02 1 1026 127 127 ILE HA H 4.32 0.02 1 1027 127 127 ILE HB H 1.94 0.02 1 1028 127 127 ILE HG12 H 1.30 0.02 2 1029 127 127 ILE HG13 H 1.41 0.02 2 1030 127 127 ILE HG2 H 0.89 0.02 1 1031 127 127 ILE HD1 H 0.75 0.02 1 1032 127 127 ILE CA C 62.3 0.2 1 1033 127 127 ILE CB C 39.3 0.2 1 1034 127 127 ILE CG1 C 26.5 0.2 1 1035 127 127 ILE CG2 C 17.7 0.2 1 1036 127 127 ILE CD1 C 14.4 0.2 1 1037 127 127 ILE N N 117.3 0.2 1 1038 128 128 ASN H H 7.95 0.02 1 1039 128 128 ASN HA H 4.51 0.02 1 1040 128 128 ASN HB2 H 2.71 0.02 2 1041 128 128 ASN HB3 H 2.83 0.02 2 1042 128 128 ASN HD21 H 6.89 0.02 2 1043 128 128 ASN HD22 H 7.61 0.02 2 1044 128 128 ASN CA C 55.0 0.2 1 1045 128 128 ASN CB C 40.3 0.2 1 1046 128 128 ASN N N 125.0 0.2 1 1047 128 128 ASN ND2 N 113.2 0.2 1 stop_ save_