data_34043 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Salt-inducible protein splicing by inteins from extremely halophilic archaea and application to scarless segmental labeling of TonB protein ; _BMRB_accession_number 34043 _BMRB_flat_file_name bmr34043.str _Entry_type original _Submission_date 2016-09-15 _Accession_date 2016-09-15 _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 Iwai H. . . 2 Ciragan A. . . 3 Tascon I. . . 4 Aranko S. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 530 "13C chemical shifts" 384 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-10-14 original author 'original release' stop_ _Original_release_date 2016-10-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Salt-inducible Protein Splicing in cis and trans by Inteins from Extremely Halophilic Archaea as a Novel Protein-Engineering Tool ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27720988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ciragan Annika . . 2 Aranko 'A Sesilja' S. . 3 Tascon Igor . . 4 Iwai Hideo . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 428 _Journal_issue 23 _Journal_ISSN 1089-8638 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4573 _Page_last 4588 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein TonB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 'Protein TonB' _Molecular_mass 10151.667 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; SNEFLMKIQTAISSKNRYPK MAQIRGIEGEVLVSFTINAD GSVTDIKVVKSNTTDILNHA ALEAIKSAAHLFPKPEETVH LKIPIAYSLKED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 194 SER 2 195 ASN 3 196 GLU 4 197 PHE 5 198 LEU 6 199 MET 7 200 LYS 8 201 ILE 9 202 GLN 10 203 THR 11 204 ALA 12 205 ILE 13 206 SER 14 207 SER 15 208 LYS 16 209 ASN 17 210 ARG 18 211 TYR 19 212 PRO 20 213 LYS 21 214 MET 22 215 ALA 23 216 GLN 24 217 ILE 25 218 ARG 26 219 GLY 27 220 ILE 28 221 GLU 29 222 GLY 30 223 GLU 31 224 VAL 32 225 LEU 33 226 VAL 34 227 SER 35 228 PHE 36 229 THR 37 230 ILE 38 231 ASN 39 232 ALA 40 233 ASP 41 234 GLY 42 235 SER 43 236 VAL 44 237 THR 45 238 ASP 46 239 ILE 47 240 LYS 48 241 VAL 49 242 VAL 50 243 LYS 51 244 SER 52 245 ASN 53 246 THR 54 247 THR 55 248 ASP 56 249 ILE 57 250 LEU 58 251 ASN 59 252 HIS 60 253 ALA 61 254 ALA 62 255 LEU 63 256 GLU 64 257 ALA 65 258 ILE 66 259 LYS 67 260 SER 68 261 ALA 69 262 ALA 70 263 HIS 71 264 LEU 72 265 PHE 73 266 PRO 74 267 LYS 75 268 PRO 76 269 GLU 77 270 GLU 78 271 THR 79 272 VAL 80 273 HIS 81 274 LEU 82 275 LYS 83 276 ILE 84 277 PRO 85 278 ILE 86 279 ALA 87 280 TYR 88 281 SER 89 282 LEU 90 283 LYS 91 284 GLU 92 285 ASP 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 _Gene_mnemonic $entity_1 e-proteobacteria 85962 Bacteria . Helicobacter 'Helicobacter pylori' 'tonB, HP_1341' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-100% 13C; U-100% 15N] TonB CTD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 20 . mM pH 6 . pH pressure 1 . atm temperature 298 . 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_ _Software_label $software_3 stop_ loop_ _Experiment_label '3D HNCA' '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '3D HCCH-COSY' '3D H(CCO)NH' '3D HBHA(CO)NH' 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 1 195 2 ASN HA H 4.715 0.020 1 2 195 2 ASN HB2 H 2.819 0.020 2 3 195 2 ASN HB3 H 2.908 0.020 2 4 195 2 ASN HD21 H 7.659 0.020 2 5 195 2 ASN HD22 H 6.949 0.020 2 6 195 2 ASN C C 175.512 0.400 1 7 195 2 ASN CA C 53.561 0.400 1 8 195 2 ASN CB C 38.532 0.400 1 9 195 2 ASN ND2 N 112.814 0.400 1 10 196 3 GLU H H 8.678 0.020 1 11 196 3 GLU HA H 3.964 0.020 1 12 196 3 GLU HB2 H 1.993 0.020 2 13 196 3 GLU HB3 H 1.993 0.020 2 14 196 3 GLU HG2 H 2.256 0.020 2 15 196 3 GLU HG3 H 2.256 0.020 2 16 196 3 GLU C C 177.533 0.400 1 17 196 3 GLU CA C 59.741 0.400 1 18 196 3 GLU CB C 29.525 0.400 1 19 196 3 GLU CG C 36.592 0.400 1 20 196 3 GLU N N 121.975 0.400 1 21 197 4 PHE H H 8.073 0.020 1 22 197 4 PHE HA H 4.026 0.020 1 23 197 4 PHE HB2 H 3.043 0.020 2 24 197 4 PHE HB3 H 3.184 0.020 2 25 197 4 PHE HD1 H 7.127 0.020 1 26 197 4 PHE HD2 H 7.127 0.020 1 27 197 4 PHE HE1 H 6.972 0.020 1 28 197 4 PHE HE2 H 6.972 0.020 1 29 197 4 PHE C C 176.401 0.400 1 30 197 4 PHE CA C 61.819 0.400 1 31 197 4 PHE CB C 39.272 0.400 1 32 197 4 PHE CD1 C 131.875 0.400 1 33 197 4 PHE CE2 C 131.463 0.400 1 34 197 4 PHE N N 121.093 0.400 1 35 198 5 LEU H H 7.862 0.020 1 36 198 5 LEU HA H 3.703 0.020 1 37 198 5 LEU HB2 H 1.599 0.020 2 38 198 5 LEU HB3 H 1.625 0.020 2 39 198 5 LEU HG H 1.631 0.020 1 40 198 5 LEU HD1 H 0.852 0.020 2 41 198 5 LEU HD2 H 0.852 0.020 2 42 198 5 LEU C C 179.302 0.400 1 43 198 5 LEU CA C 57.549 0.400 1 44 198 5 LEU CB C 41.521 0.400 1 45 198 5 LEU CG C 27.052 0.400 1 46 198 5 LEU CD1 C 24.265 0.400 1 47 198 5 LEU CD2 C 24.265 0.400 1 48 198 5 LEU N N 117.937 0.400 1 49 199 6 MET H H 8.081 0.020 1 50 199 6 MET HA H 4.184 0.020 1 51 199 6 MET HB2 H 2.083 0.020 2 52 199 6 MET HB3 H 2.087 0.020 2 53 199 6 MET HG2 H 2.504 0.020 2 54 199 6 MET HG3 H 2.599 0.020 2 55 199 6 MET HE H 1.978 0.020 1 56 199 6 MET C C 179.562 0.400 1 57 199 6 MET CA C 58.474 0.400 1 58 199 6 MET CB C 31.854 0.400 1 59 199 6 MET CG C 31.778 0.400 1 60 199 6 MET CE C 16.737 0.400 1 61 199 6 MET N N 117.939 0.400 1 62 200 7 LYS H H 8.002 0.020 1 63 200 7 LYS HA H 3.908 0.020 1 64 200 7 LYS HB2 H 1.859 0.020 2 65 200 7 LYS HB3 H 1.698 0.020 2 66 200 7 LYS HG2 H 1.389 0.020 2 67 200 7 LYS HG3 H 1.648 0.020 2 68 200 7 LYS HD2 H 1.561 0.020 2 69 200 7 LYS HD3 H 1.561 0.020 2 70 200 7 LYS HE2 H 2.878 0.020 2 71 200 7 LYS HE3 H 2.878 0.020 2 72 200 7 LYS C C 179.978 0.400 1 73 200 7 LYS CA C 59.778 0.400 1 74 200 7 LYS CB C 32.170 0.400 1 75 200 7 LYS CG C 26.010 0.400 1 76 200 7 LYS CD C 29.465 0.400 1 77 200 7 LYS CE C 42.254 0.400 1 78 200 7 LYS N N 120.976 0.400 1 79 201 8 ILE H H 7.422 0.020 1 80 201 8 ILE HA H 3.263 0.020 1 81 201 8 ILE HB H 1.735 0.020 1 82 201 8 ILE HG12 H 0.763 0.020 2 83 201 8 ILE HG13 H 0.265 0.020 2 84 201 8 ILE HG2 H 0.229 0.020 1 85 201 8 ILE HD1 H -0.165 0.020 1 86 201 8 ILE C C 177.286 0.400 1 87 201 8 ILE CA C 64.116 0.400 1 88 201 8 ILE CB C 36.726 0.400 1 89 201 8 ILE CG1 C 28.326 0.400 1 90 201 8 ILE CG2 C 16.905 0.400 1 91 201 8 ILE CD1 C 12.459 0.400 1 92 201 8 ILE N N 120.914 0.400 1 93 202 9 GLN H H 8.518 0.020 1 94 202 9 GLN HA H 3.782 0.020 1 95 202 9 GLN HB2 H 2.139 0.020 2 96 202 9 GLN HB3 H 2.072 0.020 2 97 202 9 GLN HG2 H 2.371 0.020 2 98 202 9 GLN HG3 H 2.209 0.020 2 99 202 9 GLN HE21 H 6.693 0.020 2 100 202 9 GLN HE22 H 7.158 0.020 2 101 202 9 GLN C C 179.171 0.400 1 102 202 9 GLN CA C 59.972 0.400 1 103 202 9 GLN CB C 28.689 0.400 1 104 202 9 GLN CG C 34.467 0.400 1 105 202 9 GLN N N 118.686 0.400 1 106 202 9 GLN NE2 N 109.837 0.400 1 107 203 10 THR H H 8.459 0.020 1 108 203 10 THR HA H 3.891 0.020 1 109 203 10 THR HB H 4.114 0.020 1 110 203 10 THR HG2 H 1.193 0.020 1 111 203 10 THR C C 176.513 0.400 1 112 203 10 THR CA C 66.407 0.400 1 113 203 10 THR CB C 68.833 0.400 1 114 203 10 THR CG2 C 21.523 0.400 1 115 203 10 THR N N 116.120 0.400 1 116 204 11 ALA H H 7.734 0.020 1 117 204 11 ALA HA H 4.038 0.020 1 118 204 11 ALA HB H 1.582 0.020 1 119 204 11 ALA C C 180.199 0.400 1 120 204 11 ALA CA C 55.378 0.400 1 121 204 11 ALA CB C 18.628 0.400 1 122 204 11 ALA N N 125.368 0.400 1 123 205 12 ILE H H 8.314 0.020 1 124 205 12 ILE HA H 3.259 0.020 1 125 205 12 ILE HB H 1.742 0.020 1 126 205 12 ILE HG12 H 2.053 0.020 2 127 205 12 ILE HG13 H 2.053 0.020 2 128 205 12 ILE HG2 H 0.678 0.020 1 129 205 12 ILE HD1 H 0.710 0.020 1 130 205 12 ILE C C 178.264 0.400 1 131 205 12 ILE CA C 66.136 0.400 1 132 205 12 ILE CB C 38.204 0.400 1 133 205 12 ILE CG1 C 29.970 0.400 1 134 205 12 ILE CG2 C 17.155 0.400 1 135 205 12 ILE CD1 C 16.037 0.400 1 136 205 12 ILE N N 118.270 0.400 1 137 206 13 SER H H 8.307 0.020 1 138 206 13 SER HA H 4.142 0.020 1 139 206 13 SER HB2 H 3.949 0.020 2 140 206 13 SER HB3 H 3.948 0.020 2 141 206 13 SER C C 176.898 0.400 1 142 206 13 SER CA C 61.813 0.400 1 143 206 13 SER CB C 62.765 0.400 1 144 206 13 SER N N 114.261 0.400 1 145 207 14 SER H H 7.810 0.020 1 146 207 14 SER HA H 4.301 0.020 1 147 207 14 SER HB2 H 3.961 0.020 2 148 207 14 SER HB3 H 3.961 0.020 2 149 207 14 SER C C 175.053 0.400 1 150 207 14 SER CA C 60.981 0.400 1 151 207 14 SER CB C 63.324 0.400 1 152 207 14 SER N N 115.426 0.400 1 153 208 15 LYS H H 7.208 0.020 1 154 208 15 LYS HA H 4.544 0.020 1 155 208 15 LYS HB2 H 1.731 0.020 2 156 208 15 LYS HB3 H 1.975 0.020 2 157 208 15 LYS HG2 H 1.435 0.020 2 158 208 15 LYS HG3 H 1.435 0.020 2 159 208 15 LYS HD2 H 1.710 0.020 2 160 208 15 LYS HD3 H 1.710 0.020 2 161 208 15 LYS HE2 H 3.166 0.020 2 162 208 15 LYS HE3 H 3.166 0.020 2 163 208 15 LYS C C 176.255 0.400 1 164 208 15 LYS CA C 53.518 0.400 1 165 208 15 LYS CB C 33.081 0.400 1 166 208 15 LYS CG C 23.335 0.400 1 167 208 15 LYS CD C 27.604 0.400 1 168 208 15 LYS CE C 42.251 0.400 1 169 208 15 LYS N N 118.434 0.400 1 170 209 16 ASN H H 7.682 0.020 1 171 209 16 ASN HA H 4.586 0.020 1 172 209 16 ASN HB2 H 2.644 0.020 2 173 209 16 ASN HB3 H 2.851 0.020 2 174 209 16 ASN HD21 H 7.656 0.020 2 175 209 16 ASN HD22 H 7.656 0.020 2 176 209 16 ASN C C 174.434 0.400 1 177 209 16 ASN CA C 53.564 0.400 1 178 209 16 ASN CB C 37.999 0.400 1 179 209 16 ASN N N 119.753 0.400 1 180 209 16 ASN ND2 N 109.072 0.400 1 181 210 17 ARG H H 8.226 0.020 1 182 210 17 ARG HA H 4.525 0.020 1 183 210 17 ARG HB2 H 1.686 0.020 2 184 210 17 ARG HB3 H 1.686 0.020 2 185 210 17 ARG HG2 H 1.512 0.020 2 186 210 17 ARG HG3 H 1.512 0.020 2 187 210 17 ARG HD2 H 3.179 0.020 2 188 210 17 ARG HD3 H 3.179 0.020 2 189 210 17 ARG C C 174.233 0.400 1 190 210 17 ARG CA C 54.555 0.400 1 191 210 17 ARG CB C 32.094 0.400 1 192 210 17 ARG N N 126.431 0.400 1 193 211 18 TYR H H 8.782 0.020 1 194 211 18 TYR HA H 4.617 0.020 1 195 211 18 TYR HB2 H 3.032 0.020 2 196 211 18 TYR HB3 H 3.367 0.020 2 197 211 18 TYR HD1 H 6.937 0.020 1 198 211 18 TYR HD2 H 6.937 0.020 1 199 211 18 TYR HE1 H 6.598 0.020 1 200 211 18 TYR HE2 H 6.598 0.020 1 201 211 18 TYR CA C 53.626 0.400 1 202 211 18 TYR CB C 38.630 0.400 1 203 211 18 TYR CD2 C 131.410 0.400 1 204 211 18 TYR CE1 C 117.780 0.400 1 205 211 18 TYR N N 128.316 0.400 1 206 212 19 PRO HA H 4.302 0.020 1 207 212 19 PRO HB2 H 2.445 0.020 2 208 212 19 PRO HB3 H 2.445 0.020 2 209 212 19 PRO HG2 H 1.842 0.020 2 210 212 19 PRO HG3 H 1.949 0.020 2 211 212 19 PRO HD2 H 3.088 0.020 2 212 212 19 PRO HD3 H 4.200 0.020 2 213 212 19 PRO CA C 63.571 0.400 1 214 212 19 PRO CB C 32.200 0.400 1 215 212 19 PRO CG C 28.273 0.400 1 216 212 19 PRO CD C 50.500 0.400 1 217 213 20 LYS C C 178.286 0.400 1 218 214 21 MET H H 8.860 0.020 1 219 214 21 MET HA H 4.199 0.020 1 220 214 21 MET HB2 H 1.957 0.020 2 221 214 21 MET HB3 H 1.957 0.020 2 222 214 21 MET HE H 1.962 0.020 1 223 214 21 MET CA C 57.287 0.400 1 224 214 21 MET CE C 16.736 0.400 1 225 214 21 MET N N 114.366 0.400 1 226 215 22 ALA H H 6.977 0.020 1 227 215 22 ALA HA H 4.079 0.020 1 228 215 22 ALA HB H 1.430 0.020 1 229 215 22 ALA C C 178.032 0.400 1 230 215 22 ALA CA C 54.283 0.400 1 231 215 22 ALA CB C 19.021 0.400 1 232 215 22 ALA N N 117.684 0.400 1 233 216 23 GLN H H 7.593 0.020 1 234 216 23 GLN HA H 3.632 0.020 1 235 216 23 GLN HB2 H 1.776 0.020 2 236 216 23 GLN HB3 H 1.902 0.020 2 237 216 23 GLN HG2 H 1.282 0.020 2 238 216 23 GLN HG3 H 1.282 0.020 2 239 216 23 GLN HE21 H 6.774 0.020 2 240 216 23 GLN HE22 H 6.827 0.020 2 241 216 23 GLN C C 179.440 0.400 1 242 216 23 GLN CA C 59.478 0.400 1 243 216 23 GLN CB C 28.437 0.400 1 244 216 23 GLN CG C 33.363 0.400 1 245 216 23 GLN N N 118.431 0.400 1 246 216 23 GLN NE2 N 111.914 0.400 1 247 217 24 ILE H H 8.221 0.020 1 248 217 24 ILE HA H 3.799 0.020 1 249 217 24 ILE HB H 1.830 0.020 1 250 217 24 ILE HG12 H 1.209 0.020 2 251 217 24 ILE HG13 H 1.455 0.020 2 252 217 24 ILE HG2 H 0.846 0.020 1 253 217 24 ILE HD1 H 0.764 0.020 1 254 217 24 ILE C C 177.541 0.400 1 255 217 24 ILE CA C 63.989 0.400 1 256 217 24 ILE CB C 38.149 0.400 1 257 217 24 ILE CG1 C 28.275 0.400 1 258 217 24 ILE CG2 C 17.209 0.400 1 259 217 24 ILE CD1 C 13.525 0.400 1 260 217 24 ILE N N 117.124 0.400 1 261 218 25 ARG H H 7.178 0.020 1 262 218 25 ARG HA H 4.287 0.020 1 263 218 25 ARG HB2 H 2.024 0.020 2 264 218 25 ARG HB3 H 2.024 0.020 2 265 218 25 ARG HG2 H 1.496 0.020 2 266 218 25 ARG HG3 H 1.587 0.020 2 267 218 25 ARG HD2 H 3.080 0.020 2 268 218 25 ARG HD3 H 3.184 0.020 2 269 218 25 ARG C C 176.070 0.400 1 270 218 25 ARG CA C 55.878 0.400 1 271 218 25 ARG CB C 31.000 0.400 1 272 218 25 ARG CG C 28.031 0.400 1 273 218 25 ARG CD C 43.285 0.400 1 274 218 25 ARG N N 117.167 0.400 1 275 219 26 GLY H H 7.764 0.020 1 276 219 26 GLY HA2 H 3.881 0.020 2 277 219 26 GLY HA3 H 3.585 0.020 2 278 219 26 GLY C C 174.033 0.400 1 279 219 26 GLY CA C 46.672 0.400 1 280 219 26 GLY N N 109.751 0.400 1 281 220 27 ILE H H 8.219 0.020 1 282 220 27 ILE HA H 3.999 0.020 1 283 220 27 ILE HB H 1.616 0.020 1 284 220 27 ILE HG12 H 1.037 0.020 2 285 220 27 ILE HG13 H 1.390 0.020 2 286 220 27 ILE HG2 H 0.767 0.020 1 287 220 27 ILE HD1 H 0.730 0.020 1 288 220 27 ILE C C 174.471 0.400 1 289 220 27 ILE CA C 61.668 0.400 1 290 220 27 ILE CB C 38.029 0.400 1 291 220 27 ILE CG1 C 27.206 0.400 1 292 220 27 ILE CG2 C 16.901 0.400 1 293 220 27 ILE CD1 C 12.944 0.400 1 294 220 27 ILE N N 121.568 0.400 1 295 221 28 GLU H H 8.401 0.020 1 296 221 28 GLU HA H 4.466 0.020 1 297 221 28 GLU HB2 H 2.263 0.020 2 298 221 28 GLU HB3 H 2.031 0.020 2 299 221 28 GLU HG2 H 1.978 0.020 2 300 221 28 GLU HG3 H 2.032 0.020 2 301 221 28 GLU C C 175.126 0.400 1 302 221 28 GLU CA C 54.774 0.400 1 303 221 28 GLU CB C 34.313 0.400 1 304 221 28 GLU CG C 36.799 0.400 1 305 221 28 GLU N N 126.846 0.400 1 306 222 29 GLY H H 8.488 0.020 1 307 222 29 GLY HA2 H 4.071 0.020 2 308 222 29 GLY HA3 H 4.161 0.020 2 309 222 29 GLY C C 170.452 0.400 1 310 222 29 GLY CA C 45.809 0.400 1 311 222 29 GLY N N 106.086 0.400 1 312 223 30 GLU H H 9.458 0.020 1 313 223 30 GLU HA H 5.025 0.020 1 314 223 30 GLU HB2 H 1.793 0.020 2 315 223 30 GLU HB3 H 1.793 0.020 2 316 223 30 GLU HG2 H 1.788 0.020 2 317 223 30 GLU HG3 H 1.788 0.020 2 318 223 30 GLU C C 174.209 0.400 1 319 223 30 GLU CA C 55.674 0.400 1 320 223 30 GLU CB C 33.239 0.400 1 321 223 30 GLU CG C 37.517 0.400 1 322 223 30 GLU N N 121.308 0.400 1 323 224 31 VAL H H 9.018 0.020 1 324 224 31 VAL HA H 4.339 0.020 1 325 224 31 VAL HB H 2.016 0.020 1 326 224 31 VAL HG1 H 0.916 0.020 2 327 224 31 VAL HG2 H 0.896 0.020 2 328 224 31 VAL C C 174.137 0.400 1 329 224 31 VAL CA C 61.018 0.400 1 330 224 31 VAL CB C 34.667 0.400 1 331 224 31 VAL CG1 C 22.964 0.400 1 332 224 31 VAL CG2 C 19.639 0.400 1 333 224 31 VAL N N 127.611 0.400 1 334 225 32 LEU H H 9.045 0.020 1 335 225 32 LEU HA H 4.813 0.020 1 336 225 32 LEU HB2 H 1.334 0.020 2 337 225 32 LEU HB3 H 1.873 0.020 2 338 225 32 LEU HG H 1.099 0.020 1 339 225 32 LEU HD1 H 0.727 0.020 2 340 225 32 LEU HD2 H 0.620 0.020 2 341 225 32 LEU C C 175.248 0.400 1 342 225 32 LEU CA C 54.226 0.400 1 343 225 32 LEU CB C 43.322 0.400 1 344 225 32 LEU CG C 27.067 0.400 1 345 225 32 LEU CD1 C 25.808 0.400 1 346 225 32 LEU CD2 C 22.747 0.400 1 347 225 32 LEU N N 129.637 0.400 1 348 226 33 VAL H H 8.519 0.020 1 349 226 33 VAL HA H 5.001 0.020 1 350 226 33 VAL HB H 2.039 0.020 1 351 226 33 VAL HG1 H 0.916 0.020 2 352 226 33 VAL HG2 H 0.925 0.020 2 353 226 33 VAL C C 174.234 0.400 1 354 226 33 VAL CA C 60.267 0.400 1 355 226 33 VAL CB C 34.457 0.400 1 356 226 33 VAL CG1 C 22.947 0.400 1 357 226 33 VAL CG2 C 21.293 0.400 1 358 226 33 VAL N N 126.049 0.400 1 359 227 34 SER H H 9.363 0.020 1 360 227 34 SER HA H 5.621 0.020 1 361 227 34 SER HB2 H 3.481 0.020 2 362 227 34 SER HB3 H 3.943 0.020 2 363 227 34 SER C C 172.998 0.400 1 364 227 34 SER CA C 55.530 0.400 1 365 227 34 SER CB C 66.696 0.400 1 366 227 34 SER N N 119.057 0.400 1 367 228 35 PHE H H 8.128 0.020 1 368 228 35 PHE HA H 4.904 0.020 1 369 228 35 PHE HB2 H 2.813 0.020 2 370 228 35 PHE HB3 H 3.521 0.020 2 371 228 35 PHE HD1 H 6.818 0.020 1 372 228 35 PHE HD2 H 6.818 0.020 1 373 228 35 PHE HE1 H 6.842 0.020 1 374 228 35 PHE HE2 H 6.842 0.020 1 375 228 35 PHE C C 172.313 0.400 1 376 228 35 PHE CA C 56.777 0.400 1 377 228 35 PHE CB C 39.900 0.400 1 378 228 35 PHE CD2 C 132.328 0.400 1 379 228 35 PHE CE1 C 130.191 0.400 1 380 228 35 PHE N N 113.759 0.400 1 381 229 36 THR H H 8.940 0.020 1 382 229 36 THR HA H 5.060 0.020 1 383 229 36 THR HB H 3.972 0.020 1 384 229 36 THR HG2 H 0.876 0.020 1 385 229 36 THR C C 173.847 0.400 1 386 229 36 THR CA C 61.390 0.400 1 387 229 36 THR CB C 71.513 0.400 1 388 229 36 THR CG2 C 22.610 0.400 1 389 229 36 THR N N 118.638 0.400 1 390 230 37 ILE H H 8.841 0.020 1 391 230 37 ILE HA H 4.956 0.020 1 392 230 37 ILE HB H 1.760 0.020 1 393 230 37 ILE HG12 H 1.187 0.020 2 394 230 37 ILE HG13 H 1.795 0.020 2 395 230 37 ILE HG2 H 1.118 0.020 1 396 230 37 ILE HD1 H 0.922 0.020 1 397 230 37 ILE C C 174.866 0.400 1 398 230 37 ILE CA C 60.612 0.400 1 399 230 37 ILE CB C 39.309 0.400 1 400 230 37 ILE CG1 C 27.488 0.400 1 401 230 37 ILE CG2 C 17.698 0.400 1 402 230 37 ILE CD1 C 15.975 0.400 1 403 230 37 ILE N N 123.922 0.400 1 404 231 38 ASN H H 8.868 0.020 1 405 231 38 ASN HA H 4.826 0.020 1 406 231 38 ASN HB2 H 2.705 0.020 2 407 231 38 ASN HB3 H 2.853 0.020 2 408 231 38 ASN HD21 H 6.795 0.020 2 409 231 38 ASN HD22 H 7.145 0.020 2 410 231 38 ASN C C 176.429 0.400 1 411 231 38 ASN CA C 53.376 0.400 1 412 231 38 ASN CB C 40.587 0.400 1 413 231 38 ASN CG C 176.799 0.400 1 414 231 38 ASN N N 123.928 0.400 1 415 231 38 ASN ND2 N 116.128 0.400 1 416 232 39 ALA H H 8.252 0.020 1 417 232 39 ALA HA H 3.903 0.020 1 418 232 39 ALA HB H 1.210 0.020 1 419 232 39 ALA C C 176.768 0.400 1 420 232 39 ALA CA C 54.467 0.400 1 421 232 39 ALA CB C 17.988 0.400 1 422 232 39 ALA N N 122.641 0.400 1 423 233 40 ASP H H 7.489 0.020 1 424 233 40 ASP HA H 4.440 0.020 1 425 233 40 ASP HB2 H 3.003 0.020 2 426 233 40 ASP HB3 H 2.531 0.020 2 427 233 40 ASP C C 177.680 0.400 1 428 233 40 ASP CA C 53.237 0.400 1 429 233 40 ASP CB C 39.724 0.400 1 430 233 40 ASP N N 112.074 0.400 1 431 234 41 GLY H H 8.631 0.020 1 432 234 41 GLY HA2 H 3.581 0.020 2 433 234 41 GLY HA3 H 4.291 0.020 2 434 234 41 GLY C C 173.598 0.400 1 435 234 41 GLY CA C 44.943 0.400 1 436 234 41 GLY N N 109.836 0.400 1 437 235 42 SER H H 8.294 0.020 1 438 235 42 SER HA H 4.205 0.020 1 439 235 42 SER HB2 H 3.799 0.020 2 440 235 42 SER HB3 H 3.901 0.020 2 441 235 42 SER C C 173.395 0.400 1 442 235 42 SER CA C 58.697 0.400 1 443 235 42 SER CB C 64.332 0.400 1 444 235 42 SER N N 116.951 0.400 1 445 236 43 VAL H H 8.406 0.020 1 446 236 43 VAL HA H 5.394 0.020 1 447 236 43 VAL HB H 1.836 0.020 1 448 236 43 VAL HG1 H 0.825 0.020 2 449 236 43 VAL HG2 H 1.109 0.020 2 450 236 43 VAL C C 176.580 0.400 1 451 236 43 VAL CA C 60.902 0.400 1 452 236 43 VAL CB C 32.921 0.400 1 453 236 43 VAL CG1 C 21.832 0.400 1 454 236 43 VAL CG2 C 23.041 0.400 1 455 236 43 VAL N N 123.257 0.400 1 456 237 44 THR H H 9.126 0.020 1 457 237 44 THR HA H 4.717 0.020 1 458 237 44 THR HB H 4.257 0.020 1 459 237 44 THR HG2 H 0.978 0.020 1 460 237 44 THR C C 172.863 0.400 1 461 237 44 THR CA C 59.454 0.400 1 462 237 44 THR CB C 72.156 0.400 1 463 237 44 THR CG2 C 21.493 0.400 1 464 237 44 THR N N 118.429 0.400 1 465 238 45 ASP H H 8.700 0.020 1 466 238 45 ASP HA H 4.160 0.020 1 467 238 45 ASP HB2 H 2.637 0.020 2 468 238 45 ASP HB3 H 2.808 0.020 2 469 238 45 ASP C C 174.337 0.400 1 470 238 45 ASP CA C 54.911 0.400 1 471 238 45 ASP CB C 39.698 0.400 1 472 238 45 ASP N N 116.747 0.400 1 473 239 46 ILE H H 8.148 0.020 1 474 239 46 ILE HA H 4.707 0.020 1 475 239 46 ILE HB H 1.678 0.020 1 476 239 46 ILE HG12 H 0.974 0.020 2 477 239 46 ILE HG13 H 1.494 0.020 2 478 239 46 ILE HG2 H 0.812 0.020 1 479 239 46 ILE HD1 H 0.664 0.020 1 480 239 46 ILE C C 177.515 0.400 1 481 239 46 ILE CA C 62.412 0.400 1 482 239 46 ILE CB C 37.956 0.400 1 483 239 46 ILE CG1 C 28.003 0.400 1 484 239 46 ILE CG2 C 18.931 0.400 1 485 239 46 ILE CD1 C 14.391 0.400 1 486 239 46 ILE N N 118.286 0.400 1 487 240 47 LYS H H 9.338 0.020 1 488 240 47 LYS HA H 4.650 0.020 1 489 240 47 LYS HB2 H 1.592 0.020 2 490 240 47 LYS HB3 H 1.722 0.020 2 491 240 47 LYS HG2 H 1.106 0.020 2 492 240 47 LYS HG3 H 1.295 0.020 2 493 240 47 LYS HD2 H 1.499 0.020 2 494 240 47 LYS HD3 H 1.499 0.020 2 495 240 47 LYS HE2 H 2.809 0.020 2 496 240 47 LYS HE3 H 2.809 0.020 2 497 240 47 LYS C C 174.431 0.400 1 498 240 47 LYS CA C 55.542 0.400 1 499 240 47 LYS CB C 36.005 0.400 1 500 240 47 LYS CG C 23.760 0.400 1 501 240 47 LYS CD C 29.321 0.400 1 502 240 47 LYS CE C 42.065 0.400 1 503 240 47 LYS N N 127.632 0.400 1 504 241 48 VAL H H 8.717 0.020 1 505 241 48 VAL HA H 4.005 0.020 1 506 241 48 VAL HB H 1.932 0.020 1 507 241 48 VAL HG1 H 0.679 0.020 2 508 241 48 VAL HG2 H 0.874 0.020 2 509 241 48 VAL C C 176.581 0.400 1 510 241 48 VAL CA C 63.642 0.400 1 511 241 48 VAL CB C 32.210 0.400 1 512 241 48 VAL CG1 C 21.524 0.400 1 513 241 48 VAL CG2 C 22.453 0.400 1 514 241 48 VAL N N 122.143 0.400 1 515 242 49 VAL H H 9.195 0.020 1 516 242 49 VAL HA H 4.040 0.020 1 517 242 49 VAL HB H 1.847 0.020 1 518 242 49 VAL HG1 H 0.845 0.020 2 519 242 49 VAL HG2 H 0.809 0.020 2 520 242 49 VAL C C 176.039 0.400 1 521 242 49 VAL CA C 63.326 0.400 1 522 242 49 VAL CB C 32.825 0.400 1 523 242 49 VAL CG1 C 21.744 0.400 1 524 242 49 VAL CG2 C 21.579 0.400 1 525 242 49 VAL N N 126.807 0.400 1 526 243 50 LYS H H 7.601 0.020 1 527 243 50 LYS HA H 4.436 0.020 1 528 243 50 LYS HB2 H 1.741 0.020 2 529 243 50 LYS HB3 H 1.741 0.020 2 530 243 50 LYS HG2 H 1.339 0.020 2 531 243 50 LYS HG3 H 1.339 0.020 2 532 243 50 LYS HD2 H 1.594 0.020 2 533 243 50 LYS HD3 H 1.594 0.020 2 534 243 50 LYS HE2 H 2.912 0.020 2 535 243 50 LYS HE3 H 2.912 0.020 2 536 243 50 LYS C C 173.409 0.400 1 537 243 50 LYS CA C 55.882 0.400 1 538 243 50 LYS CB C 35.684 0.400 1 539 243 50 LYS CG C 24.585 0.400 1 540 243 50 LYS CD C 29.249 0.400 1 541 243 50 LYS CE C 42.018 0.400 1 542 243 50 LYS N N 118.806 0.400 1 543 244 51 SER H H 8.472 0.020 1 544 244 51 SER HA H 5.001 0.020 1 545 244 51 SER HB2 H 3.508 0.020 2 546 244 51 SER HB3 H 3.804 0.020 2 547 244 51 SER C C 174.392 0.400 1 548 244 51 SER CA C 56.685 0.400 1 549 244 51 SER CB C 64.726 0.400 1 550 244 51 SER N N 116.634 0.400 1 551 245 52 ASN H H 7.889 0.020 1 552 245 52 ASN HA H 5.037 0.020 1 553 245 52 ASN HB2 H 3.304 0.020 2 554 245 52 ASN HB3 H 2.781 0.020 2 555 245 52 ASN HD21 H 6.859 0.020 2 556 245 52 ASN HD22 H 7.401 0.020 2 557 245 52 ASN C C 175.757 0.400 1 558 245 52 ASN CA C 51.422 0.400 1 559 245 52 ASN CB C 38.113 0.400 1 560 245 52 ASN N N 124.021 0.400 1 561 245 52 ASN ND2 N 108.085 0.400 1 562 246 53 THR H H 8.538 0.020 1 563 246 53 THR HA H 4.920 0.020 1 564 246 53 THR HB H 4.061 0.020 1 565 246 53 THR HG2 H 1.066 0.020 1 566 246 53 THR C C 174.032 0.400 1 567 246 53 THR CA C 58.659 0.400 1 568 246 53 THR CB C 69.709 0.400 1 569 246 53 THR CG2 C 19.442 0.400 1 570 246 53 THR N N 116.734 0.400 1 571 247 54 THR H H 8.525 0.020 1 572 247 54 THR HA H 4.592 0.020 1 573 247 54 THR HB H 4.441 0.020 1 574 247 54 THR HG2 H 1.148 0.020 1 575 247 54 THR C C 175.718 0.400 1 576 247 54 THR CA C 60.014 0.400 1 577 247 54 THR CB C 70.606 0.400 1 578 247 54 THR CG2 C 21.863 0.400 1 579 247 54 THR N N 113.011 0.400 1 580 248 55 ASP H H 8.435 0.020 1 581 248 55 ASP HA H 4.167 0.020 1 582 248 55 ASP HB2 H 2.348 0.020 2 583 248 55 ASP HB3 H 2.513 0.020 2 584 248 55 ASP C C 177.008 0.400 1 585 248 55 ASP CA C 57.797 0.400 1 586 248 55 ASP CB C 40.595 0.400 1 587 248 55 ASP N N 119.162 0.400 1 588 249 56 ILE H H 7.875 0.020 1 589 249 56 ILE HA H 3.891 0.020 1 590 249 56 ILE HB H 1.671 0.020 1 591 249 56 ILE HG12 H 0.971 0.020 2 592 249 56 ILE HG13 H 1.493 0.020 2 593 249 56 ILE HG2 H 0.737 0.020 1 594 249 56 ILE HD1 H 0.746 0.020 1 595 249 56 ILE C C 177.435 0.400 1 596 249 56 ILE CA C 64.374 0.400 1 597 249 56 ILE CB C 37.495 0.400 1 598 249 56 ILE CG1 C 28.833 0.400 1 599 249 56 ILE CG2 C 17.272 0.400 1 600 249 56 ILE CD1 C 13.731 0.400 1 601 249 56 ILE N N 117.413 0.400 1 602 250 57 LEU H H 6.832 0.020 1 603 250 57 LEU HA H 4.035 0.020 1 604 250 57 LEU HB2 H 1.659 0.020 2 605 250 57 LEU HB3 H 0.783 0.020 2 606 250 57 LEU HG H 1.124 0.020 1 607 250 57 LEU HD1 H 0.555 0.020 2 608 250 57 LEU HD2 H -0.190 0.020 2 609 250 57 LEU C C 177.649 0.400 1 610 250 57 LEU CA C 55.835 0.400 1 611 250 57 LEU CB C 40.061 0.400 1 612 250 57 LEU CG C 26.708 0.400 1 613 250 57 LEU CD1 C 24.843 0.400 1 614 250 57 LEU CD2 C 21.354 0.400 1 615 250 57 LEU N N 118.969 0.400 1 616 251 58 ASN H H 7.900 0.020 1 617 251 58 ASN HA H 4.316 0.020 1 618 251 58 ASN HB2 H 2.684 0.020 2 619 251 58 ASN HB3 H 2.786 0.020 2 620 251 58 ASN HD21 H 6.408 0.020 2 621 251 58 ASN HD22 H 7.526 0.020 2 622 251 58 ASN C C 177.360 0.400 1 623 251 58 ASN CA C 56.558 0.400 1 624 251 58 ASN CB C 37.212 0.400 1 625 251 58 ASN N N 120.777 0.400 1 626 251 58 ASN ND2 N 107.315 0.400 1 627 252 59 HIS H H 8.570 0.020 1 628 252 59 HIS HA H 4.227 0.020 1 629 252 59 HIS HB2 H 3.082 0.020 2 630 252 59 HIS HB3 H 3.120 0.020 2 631 252 59 HIS HD2 H 6.909 0.020 1 632 252 59 HIS CA C 58.821 0.400 1 633 252 59 HIS CB C 29.810 0.400 1 634 252 59 HIS N N 115.159 0.400 1 635 253 60 ALA H H 7.018 0.020 1 636 253 60 ALA HA H 4.102 0.020 1 637 253 60 ALA HB H 1.471 0.020 1 638 253 60 ALA C C 179.758 0.400 1 639 253 60 ALA CA C 55.220 0.400 1 640 253 60 ALA CB C 17.673 0.400 1 641 253 60 ALA N N 122.678 0.400 1 642 254 61 ALA H H 8.176 0.020 1 643 254 61 ALA HA H 4.070 0.020 1 644 254 61 ALA HB H 1.506 0.020 1 645 254 61 ALA C C 178.858 0.400 1 646 254 61 ALA CA C 55.281 0.400 1 647 254 61 ALA CB C 18.465 0.400 1 648 254 61 ALA N N 124.184 0.400 1 649 255 62 LEU H H 7.372 0.020 1 650 255 62 LEU HA H 3.783 0.020 1 651 255 62 LEU HB2 H 1.314 0.020 2 652 255 62 LEU HB3 H 1.885 0.020 2 653 255 62 LEU HG H 1.848 0.020 1 654 255 62 LEU HD1 H 0.709 0.020 2 655 255 62 LEU HD2 H 0.827 0.020 2 656 255 62 LEU C C 180.041 0.400 1 657 255 62 LEU CA C 58.092 0.400 1 658 255 62 LEU CB C 41.633 0.400 1 659 255 62 LEU CG C 26.381 0.400 1 660 255 62 LEU CD1 C 23.363 0.400 1 661 255 62 LEU CD2 C 25.588 0.400 1 662 255 62 LEU N N 115.698 0.400 1 663 256 63 GLU H H 8.143 0.020 1 664 256 63 GLU HA H 3.833 0.020 1 665 256 63 GLU HB2 H 2.006 0.020 2 666 256 63 GLU HB3 H 2.006 0.020 2 667 256 63 GLU HG2 H 2.127 0.020 2 668 256 63 GLU HG3 H 2.127 0.020 2 669 256 63 GLU C C 178.942 0.400 1 670 256 63 GLU CA C 58.762 0.400 1 671 256 63 GLU CB C 29.325 0.400 1 672 256 63 GLU CG C 36.225 0.400 1 673 256 63 GLU N N 117.924 0.400 1 674 257 64 ALA H H 8.083 0.020 1 675 257 64 ALA HA H 3.926 0.020 1 676 257 64 ALA HB H 1.459 0.020 1 677 257 64 ALA C C 178.775 0.400 1 678 257 64 ALA CA C 55.459 0.400 1 679 257 64 ALA CB C 17.329 0.400 1 680 257 64 ALA N N 123.790 0.400 1 681 258 65 ILE H H 7.154 0.020 1 682 258 65 ILE HA H 3.323 0.020 1 683 258 65 ILE HB H 1.814 0.020 1 684 258 65 ILE HG12 H 1.295 0.020 2 685 258 65 ILE HG13 H 1.347 0.020 2 686 258 65 ILE HG2 H 0.154 0.020 1 687 258 65 ILE HD1 H 0.581 0.020 1 688 258 65 ILE C C 177.417 0.400 1 689 258 65 ILE CA C 64.084 0.400 1 690 258 65 ILE CB C 36.257 0.400 1 691 258 65 ILE CG1 C 28.107 0.400 1 692 258 65 ILE CG2 C 16.890 0.400 1 693 258 65 ILE CD1 C 12.585 0.400 1 694 258 65 ILE N N 114.114 0.400 1 695 259 66 LYS H H 7.607 0.020 1 696 259 66 LYS HA H 3.587 0.020 1 697 259 66 LYS HB2 H 1.705 0.020 2 698 259 66 LYS HB3 H 1.770 0.020 2 699 259 66 LYS HG2 H 1.336 0.020 2 700 259 66 LYS HG3 H 1.336 0.020 2 701 259 66 LYS HD2 H 1.556 0.020 2 702 259 66 LYS HD3 H 1.556 0.020 2 703 259 66 LYS HE2 H 2.854 0.020 2 704 259 66 LYS HE3 H 2.854 0.020 2 705 259 66 LYS C C 180.041 0.400 1 706 259 66 LYS CA C 59.973 0.400 1 707 259 66 LYS CB C 32.434 0.400 1 708 259 66 LYS CG C 25.618 0.400 1 709 259 66 LYS CD C 29.417 0.400 1 710 259 66 LYS CE C 41.971 0.400 1 711 259 66 LYS N N 117.018 0.400 1 712 260 67 SER H H 8.539 0.020 1 713 260 67 SER HA H 4.182 0.020 1 714 260 67 SER HB2 H 3.799 0.020 2 715 260 67 SER HB3 H 3.939 0.020 2 716 260 67 SER C C 174.438 0.400 1 717 260 67 SER CA C 60.924 0.400 1 718 260 67 SER CB C 63.580 0.400 1 719 260 67 SER N N 113.403 0.400 1 720 261 68 ALA H H 7.541 0.020 1 721 261 68 ALA HA H 3.913 0.020 1 722 261 68 ALA HB H 1.104 0.020 1 723 261 68 ALA C C 176.915 0.400 1 724 261 68 ALA CA C 51.958 0.400 1 725 261 68 ALA CB C 20.306 0.400 1 726 261 68 ALA N N 120.701 0.400 1 727 262 69 ALA H H 6.953 0.020 1 728 262 69 ALA HA H 1.877 0.020 1 729 262 69 ALA HB H 1.064 0.020 1 730 262 69 ALA C C 179.262 0.400 1 731 262 69 ALA CA C 54.646 0.400 1 732 262 69 ALA CB C 18.183 0.400 1 733 262 69 ALA N N 119.321 0.400 1 734 263 70 HIS H H 8.174 0.020 1 735 263 70 HIS HA H 4.285 0.020 1 736 263 70 HIS HB2 H 2.875 0.020 2 737 263 70 HIS HB3 H 3.136 0.020 2 738 263 70 HIS CA C 57.877 0.400 1 739 263 70 HIS CB C 28.267 0.400 1 740 263 70 HIS N N 113.575 0.400 1 741 264 71 LEU H H 7.722 0.020 1 742 264 71 LEU HA H 4.078 0.020 1 743 264 71 LEU HB2 H 1.385 0.020 2 744 264 71 LEU HB3 H 1.672 0.020 2 745 264 71 LEU HG H 0.242 0.020 1 746 264 71 LEU HD1 H 0.592 0.020 2 747 264 71 LEU HD2 H 0.662 0.020 2 748 264 71 LEU C C 177.735 0.400 1 749 264 71 LEU CA C 53.902 0.400 1 750 264 71 LEU CB C 42.272 0.400 1 751 264 71 LEU CG C 25.610 0.400 1 752 264 71 LEU CD1 C 22.219 0.400 1 753 264 71 LEU CD2 C 22.204 0.400 1 754 264 71 LEU N N 119.970 0.400 1 755 265 72 PHE H H 7.214 0.020 1 756 265 72 PHE HA H 4.544 0.020 1 757 265 72 PHE HB2 H 2.955 0.020 2 758 265 72 PHE HB3 H 3.207 0.020 2 759 265 72 PHE HD1 H 6.838 0.020 1 760 265 72 PHE HD2 H 6.838 0.020 1 761 265 72 PHE HE1 H 6.887 0.020 1 762 265 72 PHE HE2 H 6.887 0.020 1 763 265 72 PHE C C 173.446 0.400 1 764 265 72 PHE CA C 52.357 0.400 1 765 265 72 PHE CB C 35.143 0.400 1 766 265 72 PHE CD2 C 129.963 0.400 1 767 265 72 PHE CE2 C 131.374 0.400 1 768 265 72 PHE N N 119.707 0.400 1 769 266 73 PRO HA H 4.457 0.020 1 770 266 73 PRO HB2 H 1.890 0.020 2 771 266 73 PRO HB3 H 2.210 0.020 2 772 266 73 PRO HG2 H 1.628 0.020 2 773 266 73 PRO HG3 H 1.716 0.020 2 774 266 73 PRO HD2 H 3.071 0.020 2 775 266 73 PRO HD3 H 3.539 0.020 2 776 266 73 PRO C C 174.345 0.400 1 777 266 73 PRO CA C 61.770 0.400 1 778 266 73 PRO CB C 31.537 0.400 1 779 266 73 PRO CG C 27.107 0.400 1 780 266 73 PRO CD C 49.680 0.400 1 781 267 74 LYS H H 8.111 0.020 1 782 267 74 LYS HA H 4.560 0.020 1 783 267 74 LYS HB2 H 1.711 0.020 2 784 267 74 LYS HB3 H 1.745 0.020 2 785 267 74 LYS HG2 H 1.338 0.020 2 786 267 74 LYS HG3 H 1.338 0.020 2 787 267 74 LYS HD2 H 1.643 0.020 2 788 267 74 LYS HD3 H 1.643 0.020 2 789 267 74 LYS HE2 H 2.912 0.020 2 790 267 74 LYS HE3 H 3.151 0.020 2 791 267 74 LYS C C 175.759 0.400 1 792 267 74 LYS CA C 53.786 0.400 1 793 267 74 LYS CB C 32.419 0.400 1 794 267 74 LYS N N 119.737 0.400 1 795 268 75 PRO HA H 4.450 0.020 1 796 268 75 PRO HB2 H 1.661 0.020 2 797 268 75 PRO HB3 H 2.255 0.020 2 798 268 75 PRO HG2 H 1.538 0.020 2 799 268 75 PRO HG3 H 1.773 0.020 2 800 268 75 PRO HD2 H 3.706 0.020 2 801 268 75 PRO HD3 H 4.016 0.020 2 802 268 75 PRO C C 175.366 0.400 1 803 268 75 PRO CA C 61.923 0.400 1 804 268 75 PRO CB C 32.292 0.400 1 805 268 75 PRO CG C 26.782 0.400 1 806 268 75 PRO CD C 50.335 0.400 1 807 269 76 GLU H H 8.388 0.020 1 808 269 76 GLU HA H 3.982 0.020 1 809 269 76 GLU HB2 H 1.806 0.020 2 810 269 76 GLU HB3 H 1.992 0.020 2 811 269 76 GLU HG2 H 2.199 0.020 2 812 269 76 GLU HG3 H 2.199 0.020 2 813 269 76 GLU C C 175.941 0.400 1 814 269 76 GLU CA C 57.981 0.400 1 815 269 76 GLU CB C 29.885 0.400 1 816 269 76 GLU CG C 36.709 0.400 1 817 269 76 GLU N N 116.772 0.400 1 818 270 77 GLU H H 7.393 0.020 1 819 270 77 GLU HA H 4.387 0.020 1 820 270 77 GLU HB2 H 1.802 0.020 2 821 270 77 GLU HB3 H 1.966 0.020 2 822 270 77 GLU HG2 H 1.977 0.020 2 823 270 77 GLU HG3 H 1.977 0.020 2 824 270 77 GLU C C 173.109 0.400 1 825 270 77 GLU CA C 53.494 0.400 1 826 270 77 GLU CB C 32.552 0.400 1 827 270 77 GLU CG C 34.976 0.400 1 828 270 77 GLU N N 114.158 0.400 1 829 271 78 THR H H 8.292 0.020 1 830 271 78 THR HA H 4.319 0.020 1 831 271 78 THR HB H 3.819 0.020 1 832 271 78 THR HG2 H 0.849 0.020 1 833 271 78 THR C C 174.377 0.400 1 834 271 78 THR CA C 64.382 0.400 1 835 271 78 THR CB C 69.569 0.400 1 836 271 78 THR CG2 C 22.541 0.400 1 837 271 78 THR N N 116.558 0.400 1 838 272 79 VAL H H 8.717 0.020 1 839 272 79 VAL HA H 4.308 0.020 1 840 272 79 VAL HB H 1.846 0.020 1 841 272 79 VAL HG1 H 0.815 0.020 2 842 272 79 VAL HG2 H 0.816 0.020 2 843 272 79 VAL C C 172.631 0.400 1 844 272 79 VAL CA C 59.671 0.400 1 845 272 79 VAL CB C 35.594 0.400 1 846 272 79 VAL CG1 C 20.603 0.400 1 847 272 79 VAL CG2 C 21.035 0.400 1 848 272 79 VAL N N 124.084 0.400 1 849 273 80 HIS H H 8.393 0.020 1 850 273 80 HIS HA H 4.945 0.020 1 851 273 80 HIS HB2 H 2.877 0.020 2 852 273 80 HIS HB3 H 3.038 0.020 2 853 273 80 HIS HD2 H 7.022 0.020 1 854 273 80 HIS CA C 54.668 0.400 1 855 273 80 HIS CB C 30.074 0.400 1 856 273 80 HIS CD2 C 121.192 0.400 1 857 273 80 HIS N N 123.813 0.400 1 858 274 81 LEU H H 8.571 0.020 1 859 274 81 LEU HA H 4.548 0.020 1 860 274 81 LEU HB2 H 0.499 0.020 2 861 274 81 LEU HB3 H 0.776 0.020 2 862 274 81 LEU HG H 1.207 0.020 1 863 274 81 LEU HD1 H 0.594 0.020 2 864 274 81 LEU HD2 H 0.687 0.020 2 865 274 81 LEU C C 175.731 0.400 1 866 274 81 LEU CA C 53.601 0.400 1 867 274 81 LEU CB C 45.350 0.400 1 868 274 81 LEU CG C 27.548 0.400 1 869 274 81 LEU CD1 C 26.475 0.400 1 870 274 81 LEU CD2 C 24.422 0.400 1 871 274 81 LEU N N 125.108 0.400 1 872 275 82 LYS H H 7.882 0.020 1 873 275 82 LYS HA H 5.073 0.020 1 874 275 82 LYS HB2 H 1.416 0.020 2 875 275 82 LYS HB3 H 1.533 0.020 2 876 275 82 LYS HG2 H 1.097 0.020 2 877 275 82 LYS HG3 H 1.276 0.020 2 878 275 82 LYS HD2 H 1.517 0.020 2 879 275 82 LYS HD3 H 1.517 0.020 2 880 275 82 LYS HE2 H 2.834 0.020 2 881 275 82 LYS HE3 H 2.834 0.020 2 882 275 82 LYS C C 175.310 0.400 1 883 275 82 LYS CA C 55.511 0.400 1 884 275 82 LYS CB C 34.508 0.400 1 885 275 82 LYS CG C 24.949 0.400 1 886 275 82 LYS CD C 29.858 0.400 1 887 275 82 LYS CE C 41.790 0.400 1 888 275 82 LYS N N 119.517 0.400 1 889 276 83 ILE H H 8.971 0.020 1 890 276 83 ILE HA H 4.766 0.020 1 891 276 83 ILE HB H 1.768 0.020 1 892 276 83 ILE HG12 H 1.326 0.020 2 893 276 83 ILE HG13 H 1.108 0.020 2 894 276 83 ILE HG2 H 0.797 0.020 1 895 276 83 ILE HD1 H 0.680 0.020 1 896 276 83 ILE C C 173.096 0.400 1 897 276 83 ILE CA C 56.173 0.400 1 898 276 83 ILE CB C 42.068 0.400 1 899 276 83 ILE CG1 C 27.046 0.400 1 900 276 83 ILE CG2 C 17.081 0.400 1 901 276 83 ILE CD1 C 12.441 0.400 1 902 276 83 ILE N N 123.129 0.400 1 903 277 84 PRO HA H 5.028 0.020 1 904 277 84 PRO HB2 H 1.713 0.020 2 905 277 84 PRO HB3 H 1.941 0.020 2 906 277 84 PRO HG2 H 1.922 0.020 2 907 277 84 PRO HG3 H 2.140 0.020 2 908 277 84 PRO HD2 H 3.603 0.020 2 909 277 84 PRO HD3 H 3.745 0.020 2 910 277 84 PRO C C 176.228 0.400 1 911 277 84 PRO CA C 61.180 0.400 1 912 277 84 PRO CB C 31.287 0.400 1 913 277 84 PRO CG C 26.674 0.400 1 914 277 84 PRO CD C 50.904 0.400 1 915 278 85 ILE H H 9.254 0.020 1 916 278 85 ILE HA H 3.901 0.020 1 917 278 85 ILE HB H 1.748 0.020 1 918 278 85 ILE HG12 H 0.987 0.020 2 919 278 85 ILE HG13 H 0.987 0.020 2 920 278 85 ILE HG2 H 0.372 0.020 1 921 278 85 ILE HD1 H 0.716 0.020 1 922 278 85 ILE C C 173.494 0.400 1 923 278 85 ILE CA C 60.924 0.400 1 924 278 85 ILE CB C 38.685 0.400 1 925 278 85 ILE CG2 C 16.634 0.400 1 926 278 85 ILE CD1 C 13.554 0.400 1 927 278 85 ILE N N 126.457 0.400 1 928 279 86 ALA H H 8.085 0.020 1 929 279 86 ALA HA H 4.859 0.020 1 930 279 86 ALA HB H 1.185 0.020 1 931 279 86 ALA C C 175.981 0.400 1 932 279 86 ALA CA C 50.605 0.400 1 933 279 86 ALA CB C 21.311 0.400 1 934 279 86 ALA N N 128.896 0.400 1 935 280 87 TYR H H 8.879 0.020 1 936 280 87 TYR HA H 4.207 0.020 1 937 280 87 TYR HB2 H 2.089 0.020 2 938 280 87 TYR HB3 H 2.454 0.020 2 939 280 87 TYR HD1 H 6.367 0.020 1 940 280 87 TYR HD2 H 6.367 0.020 1 941 280 87 TYR HE1 H 6.370 0.020 1 942 280 87 TYR HE2 H 6.370 0.020 1 943 280 87 TYR C C 174.980 0.400 1 944 280 87 TYR CA C 57.588 0.400 1 945 280 87 TYR CB C 39.197 0.400 1 946 280 87 TYR CD1 C 133.916 0.400 1 947 280 87 TYR CE1 C 118.479 0.400 1 948 280 87 TYR N N 121.296 0.400 1 949 281 88 SER H H 8.648 0.020 1 950 281 88 SER HA H 4.982 0.020 1 951 281 88 SER HB2 H 3.645 0.020 2 952 281 88 SER HB3 H 3.645 0.020 2 953 281 88 SER C C 174.027 0.400 1 954 281 88 SER CA C 56.235 0.400 1 955 281 88 SER CB C 65.224 0.400 1 956 281 88 SER N N 118.577 0.400 1 957 282 89 LEU H H 9.549 0.020 1 958 282 89 LEU HA H 4.295 0.020 1 959 282 89 LEU HB2 H 1.501 0.020 2 960 282 89 LEU HB3 H 1.501 0.020 2 961 282 89 LEU HG H 1.745 0.020 1 962 282 89 LEU HD1 H 0.639 0.020 2 963 282 89 LEU HD2 H 0.759 0.020 2 964 282 89 LEU C C 177.181 0.400 1 965 282 89 LEU CA C 55.249 0.400 1 966 282 89 LEU CB C 42.076 0.400 1 967 282 89 LEU CG C 26.536 0.400 1 968 282 89 LEU CD1 C 23.585 0.400 1 969 282 89 LEU CD2 C 25.442 0.400 1 970 282 89 LEU N N 127.764 0.400 1 971 283 90 LYS H H 8.046 0.020 1 972 283 90 LYS HA H 4.249 0.020 1 973 283 90 LYS HB2 H 1.655 0.020 2 974 283 90 LYS HB3 H 1.752 0.020 2 975 283 90 LYS HG2 H 1.337 0.020 2 976 283 90 LYS HG3 H 1.337 0.020 2 977 283 90 LYS HD2 H 1.595 0.020 2 978 283 90 LYS HD3 H 1.595 0.020 2 979 283 90 LYS HE2 H 2.924 0.020 2 980 283 90 LYS HE3 H 2.924 0.020 2 981 283 90 LYS C C 176.161 0.400 1 982 283 90 LYS CA C 56.276 0.400 1 983 283 90 LYS CB C 33.275 0.400 1 984 283 90 LYS CG C 24.462 0.400 1 985 283 90 LYS CD C 29.022 0.400 1 986 283 90 LYS CE C 41.967 0.400 1 987 283 90 LYS N N 121.115 0.400 1 988 284 91 GLU H H 8.400 0.020 1 989 284 91 GLU HA H 4.272 0.020 1 990 284 91 GLU HB2 H 1.823 0.020 2 991 284 91 GLU HB3 H 2.019 0.020 2 992 284 91 GLU HG2 H 2.183 0.020 2 993 284 91 GLU HG3 H 2.183 0.020 2 994 284 91 GLU C C 175.158 0.400 1 995 284 91 GLU CA C 56.283 0.400 1 996 284 91 GLU CB C 30.656 0.400 1 997 284 91 GLU CG C 36.363 0.400 1 998 284 91 GLU N N 123.436 0.400 1 999 285 92 ASP H H 7.943 0.020 1 1000 285 92 ASP HA H 4.288 0.020 1 1001 285 92 ASP HB2 H 2.492 0.020 2 1002 285 92 ASP HB3 H 2.558 0.020 2 1003 285 92 ASP C C 180.740 0.400 1 1004 285 92 ASP CA C 55.653 0.400 1 1005 285 92 ASP CB C 42.182 0.400 1 1006 285 92 ASP N N 127.018 0.400 1 stop_ save_