data_6800 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure and backbone dynamics of tick-borne E-protein domain III Langat flavivirus ; _BMRB_accession_number 6800 _BMRB_flat_file_name bmr6800.str _Entry_type original _Submission_date 2005-08-29 _Accession_date 2005-08-30 _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 Mukherjee Munia . . 2 Dutta Kaushik . . 3 Fox Robert O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 383 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-06 original BMRB . stop_ _Original_release_date 2005-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure and backbone dynamics of domain III of the E protein of tick-borne Langat flavivirus suggests a potential site for molecular recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16731969 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mukherjee Munia . . 2 Dutta Kaushik . . 3 White Mark A. . 4 Cowburn David . . 5 Fox Robert O. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 15 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1342 _Page_last 1355 _Year 2006 _Details . loop_ _Keyword 'Domain III' Flavivirus Langat NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_LGT-E-D3 _Saveframe_category molecular_system _Mol_system_name 'Domain III of the E protein of Langat flavivirus' _Abbreviation_common LGT-E-D3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LGT-E-D3 monomer' $LGT-E-D3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Receptor Binding Domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LGT-E-D3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Langat E-D3' _Abbreviation_common LGT-E-D3 _Molecular_mass 11164 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSEFGSKGLTYTVCDKTKFT WKRAPTDSGHDTVVMEVGFS GTRPCRIPVRAVAHGVPEVN VAMLITPNPTMENNGGGFIE MQLPPGDNIIYVGDLNHQWF QK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 GLY 2 -5 SER 3 -4 GLU 4 -3 PHE 5 -2 GLY 6 -1 SER 7 300 LYS 8 301 GLY 9 302 LEU 10 303 THR 11 304 TYR 12 305 THR 13 306 VAL 14 307 CYS 15 308 ASP 16 309 LYS 17 310 THR 18 311 LYS 19 312 PHE 20 313 THR 21 314 TRP 22 315 LYS 23 316 ARG 24 317 ALA 25 318 PRO 26 319 THR 27 320 ASP 28 321 SER 29 322 GLY 30 323 HIS 31 324 ASP 32 325 THR 33 326 VAL 34 327 VAL 35 328 MET 36 329 GLU 37 330 VAL 38 331 GLY 39 332 PHE 40 333 SER 41 334 GLY 42 335 THR 43 336 ARG 44 337 PRO 45 338 CYS 46 339 ARG 47 340 ILE 48 341 PRO 49 342 VAL 50 343 ARG 51 344 ALA 52 345 VAL 53 346 ALA 54 347 HIS 55 348 GLY 56 349 VAL 57 350 PRO 58 351 GLU 59 352 VAL 60 353 ASN 61 354 VAL 62 355 ALA 63 356 MET 64 357 LEU 65 358 ILE 66 359 THR 67 360 PRO 68 361 ASN 69 362 PRO 70 363 THR 71 364 MET 72 365 GLU 73 366 ASN 74 367 ASN 75 368 GLY 76 369 GLY 77 370 GLY 78 371 PHE 79 372 ILE 80 373 GLU 81 374 MET 82 375 GLN 83 376 LEU 84 377 PRO 85 378 PRO 86 379 GLY 87 380 ASP 88 381 ASN 89 382 ILE 90 383 ILE 91 384 TYR 92 385 VAL 93 386 GLY 94 387 ASP 95 388 LEU 96 389 ASN 97 390 HIS 98 391 GLN 99 392 TRP 100 393 PHE 101 394 GLN 102 395 LYS 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 $LGT-E-D3 Flaviviridae 11085 viruses Metazoa Flavivirus 'Langat virus' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $LGT-E-D3 'recombinant technology' 'E. coli' Escherichia coli 'BL21(DE3) Codon Plus' plasmid H-MBP-T 'The first six residues (GSEFGS) are a cloning artifact' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LGT-E-D3 0.7 mM 0.7 0.8 '[U-100% 13C; U-100% 15N]' Tris 10 mM . . . Bis-Tris 50 mM . . . NaCL 10 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LGT-E-D3 0.8 mM '[U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.04 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_C(C0)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(C0)NH _Sample_label . save_ save_HBHACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label . save_ save_HC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_N15-NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESY-HSQC _Sample_label . save_ save_N15-TOCSY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name N15-TOCSY-HSQC _Sample_label . save_ save_C13-NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name C13-NOESY-HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 0.02 M pH 6.1 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 15N-HSQC 13C-HSQC HNCO CBCACONH HNCACB C(C0)NH HBHACONH HC(CO)NH HCCH-TOCSY N15-NOESY-HSQC N15-TOCSY-HSQC C13-NOESY-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LGT-E-D3 monomer' _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 -6 1 GLY H H 8.253 0.02 1 2 -6 1 GLY HA2 H 3.943 0.02 2 3 -6 1 GLY HA3 H 3.846 0.02 2 4 -6 1 GLY C C 173.957 0.4 1 5 -6 1 GLY CA C 45.283 0.4 1 6 -6 1 GLY N N 110.961 0.2 1 7 -5 2 SER H H 8.087 0.02 1 8 -5 2 SER HA H 4.456 0.02 1 9 -5 2 SER HB2 H 3.818 0.02 2 10 -5 2 SER C C 174.454 0.4 1 11 -5 2 SER CA C 58.280 0.4 1 12 -5 2 SER CB C 63.771 0.4 1 13 -5 2 SER N N 116.003 0.2 1 14 -4 3 GLU H H 8.721 0.02 1 15 -4 3 GLU HA H 4.210 0.02 1 16 -4 3 GLU HB2 H 1.891 0.02 2 17 -4 3 GLU HB3 H 1.813 0.02 2 18 -4 3 GLU HG2 H 2.128 0.02 2 19 -4 3 GLU HG3 H 2.066 0.02 2 20 -4 3 GLU C C 176.358 0.4 1 21 -4 3 GLU CA C 56.942 0.4 1 22 -4 3 GLU CB C 29.857 0.4 1 23 -4 3 GLU CG C 35.901 0.4 1 24 -4 3 GLU N N 123.185 0.2 1 25 -3 4 PHE H H 8.328 0.02 1 26 -3 4 PHE HA H 4.601 0.02 1 27 -3 4 PHE HB2 H 3.162 0.02 2 28 -3 4 PHE HB3 H 3.003 0.02 2 29 -3 4 PHE C C 176.475 0.4 1 30 -3 4 PHE CA C 58.010 0.4 1 31 -3 4 PHE CB C 39.431 0.4 1 32 -3 4 PHE N N 121.000 0.2 1 33 -2 5 GLY H H 8.254 0.02 1 34 -2 5 GLY HA2 H 3.933 0.02 2 35 -2 5 GLY HA3 H 3.856 0.02 2 36 -2 5 GLY C C 174.318 0.4 1 37 -2 5 GLY CA C 45.441 0.4 1 38 -2 5 GLY N N 110.945 0.2 1 39 -1 6 SER H H 8.146 0.02 1 40 -1 6 SER HA H 4.401 0.02 1 41 -1 6 SER HB2 H 3.858 0.02 2 42 -1 6 SER C C 175.083 0.4 1 43 -1 6 SER CA C 58.502 0.4 1 44 -1 6 SER CB C 63.780 0.4 1 45 -1 6 SER N N 115.649 0.2 1 46 300 7 LYS H H 8.374 0.02 1 47 300 7 LYS HA H 4.242 0.02 1 48 300 7 LYS HB2 H 1.816 0.02 2 49 300 7 LYS HB3 H 1.748 0.02 2 50 300 7 LYS HG2 H 1.404 0.02 2 51 300 7 LYS HD2 H 1.654 0.02 2 52 300 7 LYS HE2 H 2.980 0.02 2 53 300 7 LYS C C 177.181 0.4 1 54 300 7 LYS CA C 56.892 0.4 1 55 300 7 LYS CB C 32.649 0.4 1 56 300 7 LYS CG C 24.740 0.4 1 57 300 7 LYS CD C 29.078 0.4 1 58 300 7 LYS CE C 42.189 0.4 1 59 300 7 LYS N N 123.174 0.2 1 60 301 8 GLY H H 8.280 0.02 1 61 301 8 GLY HA2 H 3.733 0.02 2 62 301 8 GLY HA3 H 3.563 0.02 2 63 301 8 GLY C C 174.167 0.4 1 64 301 8 GLY CA C 45.383 0.4 1 65 301 8 GLY N N 109.102 0.2 1 66 302 9 LEU H H 7.856 0.02 1 67 302 9 LEU HA H 4.291 0.02 1 68 302 9 LEU HB2 H 1.536 0.02 2 69 302 9 LEU HB3 H 1.413 0.02 2 70 302 9 LEU HG H 1.536 0.02 1 71 302 9 LEU HD1 H 0.836 0.02 2 72 302 9 LEU C C 177.300 0.4 1 73 302 9 LEU CA C 55.334 0.4 1 74 302 9 LEU CB C 42.540 0.4 1 75 302 9 LEU CG C 27.067 0.4 1 76 302 9 LEU CD1 C 24.833 0.4 2 77 302 9 LEU CD2 C 23.447 0.4 2 78 302 9 LEU N N 121.037 0.2 1 79 303 10 THR H H 8.088 0.02 1 80 303 10 THR HA H 4.277 0.02 1 81 303 10 THR HB H 4.140 0.02 1 82 303 10 THR HG2 H 1.100 0.02 1 83 303 10 THR C C 174.279 0.4 1 84 303 10 THR CA C 61.553 0.4 1 85 303 10 THR CB C 69.704 0.4 1 86 303 10 THR CG2 C 21.371 0.4 1 87 303 10 THR N N 115.245 0.2 1 88 304 11 TYR H H 7.923 0.02 1 89 304 11 TYR HA H 4.787 0.02 1 90 304 11 TYR HB2 H 3.081 0.02 2 91 304 11 TYR HB3 H 2.851 0.02 2 92 304 11 TYR C C 176.423 0.4 1 93 304 11 TYR CA C 55.843 0.4 1 94 304 11 TYR CB C 39.615 0.4 1 95 304 11 TYR N N 122.198 0.2 1 96 305 12 THR H H 8.460 0.02 1 97 305 12 THR HA H 4.366 0.02 1 98 305 12 THR HB H 4.207 0.02 1 99 305 12 THR HG2 H 1.249 0.02 1 100 305 12 THR C C 174.027 0.4 1 101 305 12 THR CA C 61.453 0.4 1 102 305 12 THR CB C 70.133 0.4 1 103 305 12 THR CG2 C 21.749 0.4 1 104 305 12 THR N N 115.509 0.2 1 105 306 13 VAL H H 8.604 0.02 1 106 306 13 VAL HA H 4.280 0.02 1 107 306 13 VAL HB H 1.988 0.02 1 108 306 13 VAL HG1 H 1.054 0.02 2 109 306 13 VAL C C 176.642 0.4 1 110 306 13 VAL CA C 63.004 0.4 1 111 306 13 VAL CB C 32.132 0.4 1 112 306 13 VAL CG1 C 22.141 0.4 2 113 306 13 VAL CG2 C 20.999 0.4 2 114 306 13 VAL N N 124.960 0.2 1 115 307 14 CYS H H 9.274 0.02 1 116 307 14 CYS HA H 4.592 0.02 1 117 307 14 CYS HB2 H 2.826 0.02 2 118 307 14 CYS HB3 H 2.172 0.02 2 119 307 14 CYS C C 174.673 0.4 1 120 307 14 CYS CA C 54.305 0.4 1 121 307 14 CYS CB C 40.999 0.4 1 122 307 14 CYS N N 126.921 0.2 1 123 308 15 ASP H H 7.941 0.02 1 124 308 15 ASP HA H 4.401 0.02 1 125 308 15 ASP HB2 H 2.839 0.02 2 126 308 15 ASP HB3 H 2.708 0.02 2 127 308 15 ASP C C 177.441 0.4 1 128 308 15 ASP CA C 55.164 0.4 1 129 308 15 ASP CB C 41.972 0.4 1 130 308 15 ASP N N 120.457 0.2 1 131 309 16 LYS H H 8.304 0.02 1 132 309 16 LYS HA H 4.213 0.02 1 133 309 16 LYS HB2 H 2.000 0.02 2 134 309 16 LYS HB3 H 1.887 0.02 2 135 309 16 LYS HG2 H 1.547 0.02 2 136 309 16 LYS HD2 H 1.698 0.02 2 137 309 16 LYS HE2 H 3.005 0.02 2 138 309 16 LYS C C 177.559 0.4 1 139 309 16 LYS CA C 58.744 0.4 1 140 309 16 LYS CB C 32.536 0.4 1 141 309 16 LYS CG C 24.437 0.4 1 142 309 16 LYS CD C 29.505 0.4 1 143 309 16 LYS CE C 41.937 0.4 1 144 309 16 LYS N N 124.866 0.2 1 145 310 17 THR H H 9.014 0.02 1 146 310 17 THR HA H 4.650 0.02 1 147 310 17 THR HB H 4.474 0.02 1 148 310 17 THR HG2 H 1.334 0.02 1 149 310 17 THR C C 176.851 0.4 1 150 310 17 THR CA C 63.176 0.4 1 151 310 17 THR CB C 70.406 0.4 1 152 310 17 THR CG2 C 22.095 0.4 1 153 310 17 THR N N 111.536 0.2 1 154 311 18 LYS H H 6.876 0.02 1 155 311 18 LYS HA H 4.491 0.02 1 156 311 18 LYS HB2 H 1.771 0.02 2 157 311 18 LYS HB3 H 1.039 0.02 2 158 311 18 LYS HG2 H 0.952 0.02 2 159 311 18 LYS HD2 H 1.118 0.02 2 160 311 18 LYS HE2 H 2.757 0.02 2 161 311 18 LYS C C 175.218 0.4 1 162 311 18 LYS CA C 55.485 0.4 1 163 311 18 LYS CB C 32.708 0.4 1 164 311 18 LYS CG C 24.966 0.4 1 165 311 18 LYS CD C 28.449 0.4 1 166 311 18 LYS CE C 42.286 0.4 1 167 311 18 LYS N N 119.907 0.2 1 168 312 19 PHE H H 9.008 0.02 1 169 312 19 PHE HA H 5.573 0.02 1 170 312 19 PHE HB2 H 3.185 0.02 2 171 312 19 PHE HB3 H 2.727 0.02 2 172 312 19 PHE HD1 H 7.400 0.02 1 173 312 19 PHE HD2 H 7.400 0.02 1 174 312 19 PHE C C 175.474 0.4 1 175 312 19 PHE CA C 58.623 0.4 1 176 312 19 PHE CB C 41.878 0.4 1 177 312 19 PHE CD1 C 129.800 0.4 1 178 312 19 PHE CD2 C 129.800 0.4 1 179 312 19 PHE N N 120.103 0.2 1 180 313 20 THR H H 8.235 0.02 1 181 313 20 THR HA H 4.367 0.02 1 182 313 20 THR HB H 4.017 0.02 1 183 313 20 THR HG2 H 1.093 0.02 1 184 313 20 THR C C 174.626 0.4 1 185 313 20 THR CA C 60.013 0.4 1 186 313 20 THR CB C 72.208 0.4 1 187 313 20 THR CG2 C 22.586 0.4 1 188 313 20 THR N N 110.222 0.2 1 189 314 21 TRP H H 9.000 0.02 1 190 314 21 TRP HA H 4.915 0.02 1 191 314 21 TRP HB2 H 3.323 0.02 2 192 314 21 TRP HB3 H 2.900 0.02 2 193 314 21 TRP HE1 H 9.717 0.02 2 194 314 21 TRP C C 176.844 0.4 1 195 314 21 TRP CA C 57.453 0.4 1 196 314 21 TRP CB C 29.761 0.4 1 197 314 21 TRP N N 121.209 0.2 1 198 314 21 TRP NE1 N 128.136 0.2 1 199 315 22 LYS H H 8.758 0.02 1 200 315 22 LYS HA H 4.478 0.02 1 201 315 22 LYS HB2 H 1.609 0.02 2 202 315 22 LYS HB3 H 1.425 0.02 2 203 315 22 LYS HG2 H 1.296 0.02 2 204 315 22 LYS HD2 H 1.645 0.02 2 205 315 22 LYS HE2 H 2.941 0.02 2 206 315 22 LYS C C 177.134 0.4 1 207 315 22 LYS CA C 58.085 0.4 1 208 315 22 LYS CB C 33.322 0.4 1 209 315 22 LYS CG C 25.166 0.4 1 210 315 22 LYS CD C 29.241 0.4 1 211 315 22 LYS CE C 41.968 0.4 1 212 315 22 LYS N N 126.675 0.2 1 213 316 23 ARG H H 8.803 0.02 1 214 316 23 ARG HA H 4.488 0.02 1 215 316 23 ARG HB2 H 1.754 0.02 2 216 316 23 ARG HB3 H 1.668 0.02 2 217 316 23 ARG HG2 H 1.656 0.02 2 218 316 23 ARG HD2 H 3.166 0.02 2 219 316 23 ARG HE H 7.352 0.02 1 220 316 23 ARG C C 174.499 0.4 1 221 316 23 ARG CA C 56.228 0.4 1 222 316 23 ARG CB C 33.004 0.4 1 223 316 23 ARG CG C 26.915 0.4 1 224 316 23 ARG CD C 44.057 0.4 1 225 316 23 ARG CZ C 159.820 0.4 1 226 316 23 ARG N N 119.971 0.2 1 227 316 23 ARG NE N 84.711 0.2 1 228 317 24 ALA H H 8.442 0.02 1 229 317 24 ALA CA C 50.956 0.4 1 230 317 24 ALA CB C 15.882 0.4 1 231 317 24 ALA N N 128.099 0.2 1 232 318 25 PRO HA H 4.207 0.02 1 233 318 25 PRO HB2 H 1.160 0.02 2 234 318 25 PRO HG2 H 1.539 0.02 2 235 318 25 PRO HG3 H 1.388 0.02 2 236 318 25 PRO C C 174.258 0.4 1 237 318 25 PRO CA C 63.231 0.4 1 238 318 25 PRO CB C 31.239 0.4 1 239 318 25 PRO CG C 27.924 0.4 1 240 318 25 PRO CD C 47.612 0.4 1 241 319 26 THR H H 8.587 0.02 1 242 319 26 THR HA H 4.610 0.02 1 243 319 26 THR HB H 3.893 0.02 1 244 319 26 THR HG2 H 1.115 0.02 1 245 319 26 THR C C 171.854 0.4 1 246 319 26 THR CA C 60.767 0.4 1 247 319 26 THR CB C 71.985 0.4 1 248 319 26 THR CG2 C 20.075 0.4 1 249 319 26 THR N N 117.552 0.2 1 250 320 27 ASP H H 8.490 0.02 1 251 320 27 ASP HA H 4.702 0.02 1 252 320 27 ASP HB2 H 2.955 0.02 2 253 320 27 ASP C C 177.682 0.4 1 254 320 27 ASP CA C 54.769 0.4 1 255 320 27 ASP CB C 42.163 0.4 1 256 320 27 ASP N N 123.930 0.2 1 257 321 28 SER H H 8.816 0.02 1 258 321 28 SER HA H 3.988 0.02 1 259 321 28 SER HB2 H 3.464 0.02 2 260 321 28 SER C C 175.433 0.4 1 261 321 28 SER CA C 58.539 0.4 1 262 321 28 SER CB C 65.856 0.4 1 263 321 28 SER N N 122.952 0.2 1 264 322 29 GLY H H 8.845 0.02 1 265 322 29 GLY HA2 H 4.459 0.02 2 266 322 29 GLY HA3 H 3.721 0.02 2 267 322 29 GLY C C 174.241 0.4 1 268 322 29 GLY CA C 45.217 0.4 1 269 322 29 GLY N N 110.813 0.2 1 270 323 30 HIS H H 8.000 0.02 1 271 323 30 HIS HA H 5.013 0.02 1 272 323 30 HIS HB2 H 3.388 0.02 2 273 323 30 HIS HB3 H 2.888 0.02 2 274 323 30 HIS HD2 H 7.126 0.02 1 275 323 30 HIS HE1 H 7.420 0.02 1 276 323 30 HIS C C 173.623 0.4 1 277 323 30 HIS CA C 54.283 0.4 1 278 323 30 HIS CB C 26.759 0.4 1 279 323 30 HIS CD2 C 119.080 0.4 1 280 323 30 HIS CE1 C 144.540 0.4 1 281 323 30 HIS N N 117.030 0.2 1 282 324 31 ASP H H 9.395 0.02 1 283 324 31 ASP HA H 4.453 0.02 1 284 324 31 ASP HB2 H 2.993 0.02 2 285 324 31 ASP HB3 H 2.800 0.02 2 286 324 31 ASP C C 175.398 0.4 1 287 324 31 ASP CA C 55.935 0.4 1 288 324 31 ASP CB C 38.777 0.4 1 289 324 31 ASP N N 116.635 0.2 1 290 325 32 THR H H 7.084 0.02 1 291 325 32 THR HA H 4.857 0.02 1 292 325 32 THR HB H 4.212 0.02 1 293 325 32 THR HG2 H 1.143 0.02 1 294 325 32 THR C C 172.174 0.4 1 295 325 32 THR CA C 59.180 0.4 1 296 325 32 THR CB C 72.069 0.4 1 297 325 32 THR CG2 C 22.730 0.4 1 298 325 32 THR N N 105.446 0.2 1 299 326 33 VAL H H 9.188 0.02 1 300 326 33 VAL HA H 4.378 0.02 1 301 326 33 VAL HB H 1.154 0.02 1 302 326 33 VAL HG1 H 0.080 0.02 2 303 326 33 VAL HG2 H -0.332 0.02 2 304 326 33 VAL C C 175.194 0.4 1 305 326 33 VAL CA C 60.941 0.4 1 306 326 33 VAL CB C 33.318 0.4 1 307 326 33 VAL CG1 C 20.777 0.4 2 308 326 33 VAL N N 121.860 0.2 1 309 327 34 VAL H H 8.560 0.02 1 310 327 34 VAL HA H 5.178 0.02 1 311 327 34 VAL HB H 1.963 0.02 1 312 327 34 VAL HG1 H 0.836 0.02 2 313 327 34 VAL HG2 H 0.637 0.02 2 314 327 34 VAL C C 174.534 0.4 1 315 327 34 VAL CA C 58.035 0.4 1 316 327 34 VAL CB C 35.237 0.4 1 317 327 34 VAL CG1 C 22.668 0.4 2 318 327 34 VAL CG2 C 18.001 0.4 2 319 327 34 VAL N N 117.795 0.2 1 320 328 35 MET H H 8.017 0.02 1 321 328 35 MET HA H 4.317 0.02 1 322 328 35 MET HB2 H 2.371 0.02 2 323 328 35 MET HB3 H 1.606 0.02 2 324 328 35 MET HG2 H 2.510 0.02 2 325 328 35 MET HG3 H 2.109 0.02 2 326 328 35 MET C C 172.157 0.4 1 327 328 35 MET CA C 54.402 0.4 1 328 328 35 MET CB C 34.737 0.4 1 329 328 35 MET CG C 29.972 0.4 1 330 328 35 MET N N 115.365 0.2 1 331 329 36 GLU H H 9.465 0.02 1 332 329 36 GLU HA H 5.623 0.02 1 333 329 36 GLU HB2 H 1.991 0.02 2 334 329 36 GLU HB3 H 1.943 0.02 2 335 329 36 GLU HG2 H 2.182 0.02 2 336 329 36 GLU C C 176.593 0.4 1 337 329 36 GLU CA C 54.802 0.4 1 338 329 36 GLU CB C 34.335 0.4 1 339 329 36 GLU CG C 36.873 0.4 1 340 329 36 GLU N N 118.336 0.2 1 341 330 37 VAL H H 9.110 0.02 1 342 330 37 VAL HA H 5.329 0.02 1 343 330 37 VAL HB H 2.601 0.02 1 344 330 37 VAL HG1 H 0.951 0.02 2 345 330 37 VAL HG2 H 0.534 0.02 2 346 330 37 VAL C C 175.707 0.4 1 347 330 37 VAL CA C 59.288 0.4 1 348 330 37 VAL CB C 34.408 0.4 1 349 330 37 VAL CG1 C 23.255 0.4 2 350 330 37 VAL CG2 C 18.315 0.4 2 351 330 37 VAL N N 120.279 0.2 1 352 331 38 GLY H H 9.127 0.02 1 353 331 38 GLY HA2 H 4.510 0.02 2 354 331 38 GLY HA3 H 3.448 0.02 2 355 331 38 GLY C C 172.685 0.4 1 356 331 38 GLY CA C 43.222 0.4 1 357 331 38 GLY N N 109.168 0.2 1 358 332 39 PHE H H 8.338 0.02 1 359 332 39 PHE HA H 5.251 0.02 1 360 332 39 PHE HB2 H 3.005 0.02 2 361 332 39 PHE HB3 H 2.533 0.02 2 362 332 39 PHE HD1 H 6.790 0.02 1 363 332 39 PHE HD2 H 6.790 0.02 1 364 332 39 PHE HE1 H 7.420 0.02 3 365 332 39 PHE C C 175.154 0.4 1 366 332 39 PHE CA C 56.837 0.4 1 367 332 39 PHE CB C 44.058 0.4 1 368 332 39 PHE CD1 C 131.480 0.4 1 369 332 39 PHE CD2 C 131.480 0.4 1 370 332 39 PHE CE1 C 129.880 0.4 3 371 332 39 PHE N N 118.488 0.2 1 372 333 40 SER H H 7.628 0.02 1 373 333 40 SER N N 119.451 0.2 1 374 334 41 GLY HA2 H 4.208 0.02 2 375 334 41 GLY HA3 H 2.883 0.02 2 376 334 41 GLY C C 172.571 0.4 1 377 334 41 GLY CA C 45.066 0.4 1 378 335 42 THR H H 8.330 0.02 1 379 335 42 THR HA H 4.042 0.02 1 380 335 42 THR HB H 4.009 0.02 1 381 335 42 THR HG2 H 1.216 0.02 1 382 335 42 THR C C 173.460 0.4 1 383 335 42 THR CA C 64.302 0.4 1 384 335 42 THR CB C 69.172 0.4 1 385 335 42 THR CG2 C 22.277 0.4 1 386 335 42 THR N N 117.436 0.2 1 387 336 43 ARG H H 8.589 0.02 1 388 336 43 ARG HA H 4.170 0.02 1 389 336 43 ARG HB2 H 1.550 0.02 2 390 336 43 ARG HG2 H 1.330 0.02 2 391 336 43 ARG HE H 8.076 0.02 1 392 336 43 ARG CA C 53.440 0.4 1 393 336 43 ARG CB C 32.075 0.4 1 394 336 43 ARG CZ C 159.296 0.4 1 395 336 43 ARG N N 125.899 0.2 1 396 336 43 ARG NE N 86.188 0.2 1 397 337 44 PRO HA H 4.881 0.02 1 398 337 44 PRO HB2 H 2.225 0.02 2 399 337 44 PRO HB3 H 1.544 0.02 2 400 337 44 PRO HG2 H 1.756 0.02 2 401 337 44 PRO HG3 H 1.485 0.02 2 402 337 44 PRO HD2 H 3.462 0.02 2 403 337 44 PRO C C 175.746 0.4 1 404 337 44 PRO CA C 61.617 0.4 1 405 337 44 PRO CB C 35.372 0.4 1 406 337 44 PRO CG C 24.588 0.4 1 407 337 44 PRO CD C 50.213 0.4 1 408 338 45 CYS H H 8.732 0.02 1 409 338 45 CYS HA H 5.008 0.02 1 410 338 45 CYS HB2 H 3.253 0.02 2 411 338 45 CYS HB3 H 2.930 0.02 2 412 338 45 CYS C C 172.159 0.4 1 413 338 45 CYS CA C 55.113 0.4 1 414 338 45 CYS CB C 44.088 0.4 1 415 338 45 CYS N N 113.941 0.2 1 416 339 46 ARG H H 9.316 0.02 1 417 339 46 ARG HA H 4.470 0.02 1 418 339 46 ARG HB2 H 1.754 0.02 2 419 339 46 ARG HB3 H 1.667 0.02 2 420 339 46 ARG HG2 H 1.515 0.02 2 421 339 46 ARG HD2 H 3.076 0.02 2 422 339 46 ARG HE H 7.066 0.02 1 423 339 46 ARG C C 174.824 0.4 1 424 339 46 ARG CA C 55.489 0.4 1 425 339 46 ARG CB C 31.631 0.4 1 426 339 46 ARG CG C 27.538 0.4 1 427 339 46 ARG CD C 43.224 0.4 1 428 339 46 ARG CZ C 159.391 0.4 1 429 339 46 ARG N N 120.683 0.2 1 430 339 46 ARG NE N 83.757 0.2 1 431 340 47 ILE H H 8.448 0.02 1 432 340 47 ILE CA C 60.838 0.4 1 433 340 47 ILE CB C 39.916 0.4 1 434 340 47 ILE N N 127.806 0.2 1 435 341 48 PRO HA H 4.787 0.02 1 436 341 48 PRO HB2 H 2.146 0.02 2 437 341 48 PRO HB3 H 1.868 0.02 2 438 341 48 PRO HG2 H 2.141 0.02 2 439 341 48 PRO HG3 H 1.988 0.02 2 440 341 48 PRO HD2 H 4.096 0.02 2 441 341 48 PRO HD3 H 3.339 0.02 2 442 341 48 PRO C C 173.983 0.4 1 443 341 48 PRO CA C 61.786 0.4 1 444 341 48 PRO CB C 29.270 0.4 1 445 341 48 PRO CG C 26.646 0.4 1 446 341 48 PRO CD C 50.437 0.4 1 447 342 49 VAL H H 7.848 0.02 1 448 342 49 VAL HA H 5.218 0.02 1 449 342 49 VAL HB H 1.720 0.02 1 450 342 49 VAL HG1 H 0.814 0.02 2 451 342 49 VAL C C 173.588 0.4 1 452 342 49 VAL CA C 58.880 0.4 1 453 342 49 VAL CB C 33.721 0.4 1 454 342 49 VAL CG1 C 22.413 0.4 2 455 342 49 VAL CG2 C 20.126 0.4 2 456 342 49 VAL N N 124.153 0.2 1 457 343 50 ARG H H 9.159 0.02 1 458 343 50 ARG HA H 4.603 0.02 1 459 343 50 ARG HB2 H 1.846 0.02 2 460 343 50 ARG HB3 H 1.719 0.02 2 461 343 50 ARG HG2 H 1.609 0.02 2 462 343 50 ARG HG3 H 1.234 0.02 2 463 343 50 ARG HD2 H 2.983 0.02 2 464 343 50 ARG HE H 6.822 0.02 1 465 343 50 ARG C C 172.512 0.4 1 466 343 50 ARG CA C 54.736 0.4 1 467 343 50 ARG CB C 32.914 0.4 1 468 343 50 ARG CG C 26.864 0.4 1 469 343 50 ARG CD C 43.285 0.4 1 470 343 50 ARG CZ C 158.998 0.4 1 471 343 50 ARG N N 124.631 0.2 1 472 343 50 ARG NE N 83.876 0.2 1 473 344 51 ALA H H 8.502 0.02 1 474 344 51 ALA HA H 5.630 0.02 1 475 344 51 ALA HB H 1.239 0.02 1 476 344 51 ALA C C 175.203 0.4 1 477 344 51 ALA CA C 51.887 0.4 1 478 344 51 ALA CB C 24.767 0.4 1 479 344 51 ALA N N 119.265 0.2 1 480 345 52 VAL H H 9.132 0.02 1 481 345 52 VAL HA H 5.149 0.02 1 482 345 52 VAL HB H 2.469 0.02 1 483 345 52 VAL HG1 H 0.954 0.02 2 484 345 52 VAL C C 174.622 0.4 1 485 345 52 VAL CA C 58.907 0.4 1 486 345 52 VAL CB C 34.830 0.4 1 487 345 52 VAL CG1 C 21.402 0.4 2 488 345 52 VAL CG2 C 20.170 0.4 2 489 345 52 VAL N N 113.902 0.2 1 490 346 53 ALA H H 9.467 0.02 1 491 346 53 ALA HA H 4.875 0.02 1 492 346 53 ALA HB H 1.363 0.02 1 493 346 53 ALA C C 178.704 0.4 1 494 346 53 ALA CA C 51.414 0.4 1 495 346 53 ALA CB C 19.926 0.4 1 496 346 53 ALA N N 127.342 0.2 1 497 347 54 HIS H H 8.646 0.02 1 498 347 54 HIS HA H 4.105 0.02 1 499 347 54 HIS HB2 H 3.154 0.02 2 500 347 54 HIS HB3 H 3.052 0.02 2 501 347 54 HIS HD2 H 7.280 0.02 1 502 347 54 HIS C C 176.070 0.4 1 503 347 54 HIS CA C 57.902 0.4 1 504 347 54 HIS CB C 29.058 0.4 1 505 347 54 HIS CD2 C 120.110 0.4 1 506 347 54 HIS N N 120.341 0.2 1 507 348 55 GLY H H 8.692 0.02 1 508 348 55 GLY HA2 H 4.100 0.02 2 509 348 55 GLY HA3 H 3.676 0.02 2 510 348 55 GLY C C 174.208 0.4 1 511 348 55 GLY CA C 45.176 0.4 1 512 348 55 GLY N N 111.568 0.2 1 513 349 56 VAL H H 7.872 0.02 1 514 349 56 VAL HA H 4.620 0.02 1 515 349 56 VAL HB H 2.170 0.02 1 516 349 56 VAL HG1 H 1.030 0.02 2 517 349 56 VAL HG2 H 0.875 0.02 2 518 349 56 VAL CA C 59.772 0.4 1 519 349 56 VAL CB C 32.322 0.4 1 520 349 56 VAL N N 120.503 0.2 1 521 350 57 PRO HA H 4.306 0.02 1 522 350 57 PRO HB2 H 2.280 0.02 2 523 350 57 PRO HB3 H 1.943 0.02 2 524 350 57 PRO HG2 H 1.941 0.02 2 525 350 57 PRO HD2 H 3.448 0.02 2 526 350 57 PRO HD3 H 3.818 0.02 2 527 350 57 PRO C C 177.719 0.4 1 528 350 57 PRO CA C 64.533 0.4 1 529 350 57 PRO CB C 32.369 0.4 1 530 350 57 PRO CG C 27.168 0.4 1 531 350 57 PRO CD C 50.609 0.4 1 532 351 58 GLU H H 8.891 0.02 1 533 351 58 GLU HA H 4.161 0.02 1 534 351 58 GLU HB2 H 2.133 0.02 2 535 351 58 GLU HB3 H 1.996 0.02 2 536 351 58 GLU HG2 H 2.250 0.02 2 537 351 58 GLU C C 176.370 0.4 1 538 351 58 GLU CA C 58.169 0.4 1 539 351 58 GLU CB C 29.320 0.4 1 540 351 58 GLU CG C 36.447 0.4 1 541 351 58 GLU N N 115.412 0.2 1 542 352 59 VAL H H 6.919 0.02 1 543 352 59 VAL HA H 4.188 0.02 1 544 352 59 VAL HB H 2.005 0.02 1 545 352 59 VAL HG1 H 0.873 0.02 2 546 352 59 VAL C C 175.037 0.4 1 547 352 59 VAL CA C 61.943 0.4 1 548 352 59 VAL CB C 33.918 0.4 1 549 352 59 VAL CG1 C 20.932 0.4 2 550 352 59 VAL N N 119.108 0.2 1 551 353 60 ASN H H 8.818 0.02 1 552 353 60 ASN HA H 5.426 0.02 1 553 353 60 ASN HB2 H 3.024 0.02 2 554 353 60 ASN HB3 H 2.878 0.02 2 555 353 60 ASN HD21 H 7.303 0.02 2 556 353 60 ASN HD22 H 7.682 0.02 2 557 353 60 ASN C C 176.714 0.4 1 558 353 60 ASN CA C 52.525 0.4 1 559 353 60 ASN CB C 38.644 0.4 1 560 353 60 ASN N N 126.033 0.2 1 561 353 60 ASN ND2 N 113.540 0.2 1 562 354 61 VAL H H 9.002 0.02 1 563 354 61 VAL HA H 4.474 0.02 1 564 354 61 VAL HB H 2.390 0.02 1 565 354 61 VAL HG1 H 0.982 0.02 2 566 354 61 VAL HG2 H 0.613 0.02 2 567 354 61 VAL C C 176.038 0.4 1 568 354 61 VAL CA C 60.313 0.4 1 569 354 61 VAL CB C 32.097 0.4 1 570 354 61 VAL CG1 C 21.650 0.4 2 571 354 61 VAL CG2 C 17.704 0.4 2 572 354 61 VAL N N 119.575 0.2 1 573 355 62 ALA H H 7.745 0.02 1 574 355 62 ALA HA H 4.130 0.02 1 575 355 62 ALA HB H 1.312 0.02 1 576 355 62 ALA C C 177.285 0.4 1 577 355 62 ALA CA C 53.294 0.4 1 578 355 62 ALA CB C 19.256 0.4 1 579 355 62 ALA N N 122.414 0.2 1 580 356 63 MET H H 8.174 0.02 1 581 356 63 MET HA H 4.694 0.02 1 582 356 63 MET HB2 H 2.096 0.02 2 583 356 63 MET HB3 H 1.998 0.02 2 584 356 63 MET HG2 H 2.438 0.02 2 585 356 63 MET C C 175.835 0.4 1 586 356 63 MET CA C 54.202 0.4 1 587 356 63 MET CB C 32.698 0.4 1 588 356 63 MET CG C 31.891 0.4 1 589 356 63 MET N N 124.388 0.2 1 590 357 64 LEU H H 8.814 0.02 1 591 357 64 LEU HA H 4.156 0.02 1 592 357 64 LEU HB2 H 1.758 0.02 2 593 357 64 LEU HB3 H 1.522 0.02 2 594 357 64 LEU HG H 1.720 0.02 1 595 357 64 LEU HD1 H 0.935 0.02 2 596 357 64 LEU HD2 H 0.750 0.02 2 597 357 64 LEU C C 176.512 0.4 1 598 357 64 LEU CA C 56.051 0.4 1 599 357 64 LEU CB C 41.143 0.4 1 600 357 64 LEU CG C 25.654 0.4 1 601 357 64 LEU CD1 C 27.400 0.4 2 602 357 64 LEU CD2 C 23.703 0.4 2 603 357 64 LEU N N 125.809 0.2 1 604 358 65 ILE H H 8.647 0.02 1 605 358 65 ILE HA H 3.993 0.02 1 606 358 65 ILE HB H 1.491 0.02 1 607 358 65 ILE HG2 H 0.892 0.02 1 608 358 65 ILE HG12 H 1.495 0.02 2 609 358 65 ILE HG13 H 1.365 0.02 2 610 358 65 ILE HD1 H 0.756 0.02 1 611 358 65 ILE C C 177.558 0.4 1 612 358 65 ILE CA C 61.216 0.4 1 613 358 65 ILE CB C 37.663 0.4 1 614 358 65 ILE CG1 C 28.909 0.4 2 615 358 65 ILE CG2 C 17.381 0.4 2 616 358 65 ILE CD1 C 11.171 0.4 1 617 358 65 ILE N N 126.373 0.2 1 618 359 66 THR H H 7.465 0.02 1 619 359 66 THR HA H 4.660 0.02 1 620 359 66 THR HB H 4.350 0.02 1 621 359 66 THR HG2 H 1.410 0.02 1 622 359 66 THR CA C 56.831 0.4 1 623 359 66 THR CB C 70.701 0.4 1 624 359 66 THR N N 112.005 0.2 1 625 360 67 PRO HA H 4.241 0.02 1 626 360 67 PRO HB2 H 2.242 0.02 2 627 360 67 PRO HB3 H 1.870 0.02 2 628 360 67 PRO HG2 H 2.038 0.02 2 629 360 67 PRO HG3 H 1.896 0.02 2 630 360 67 PRO HD2 H 4.098 0.02 2 631 360 67 PRO HD3 H 3.717 0.02 2 632 360 67 PRO C C 176.466 0.4 1 633 360 67 PRO CA C 63.009 0.4 1 634 360 67 PRO CB C 32.400 0.4 1 635 360 67 PRO CG C 27.132 0.4 1 636 360 67 PRO CD C 51.306 0.4 1 637 361 68 ASN H H 8.668 0.02 1 638 361 68 ASN HA H 4.525 0.02 1 639 361 68 ASN HB2 H 2.699 0.02 2 640 361 68 ASN HB3 H 2.568 0.02 2 641 361 68 ASN HD21 H 6.539 0.02 2 642 361 68 ASN HD22 H 7.606 0.02 2 643 361 68 ASN CA C 52.853 0.4 1 644 361 68 ASN CB C 39.395 0.4 1 645 361 68 ASN N N 115.372 0.2 1 646 361 68 ASN ND2 N 112.800 0.2 1 647 362 69 PRO HA H 4.503 0.02 1 648 362 69 PRO HB2 H 2.138 0.02 2 649 362 69 PRO HB3 H 1.879 0.02 2 650 362 69 PRO HG2 H 2.070 0.02 2 651 362 69 PRO HG3 H 1.774 0.02 2 652 362 69 PRO HD2 H 3.875 0.02 2 653 362 69 PRO HD3 H 3.624 0.02 2 654 362 69 PRO C C 177.233 0.4 1 655 362 69 PRO CA C 64.014 0.4 1 656 362 69 PRO CB C 31.710 0.4 1 657 362 69 PRO CG C 28.021 0.4 1 658 362 69 PRO CD C 49.612 0.4 1 659 363 70 THR H H 8.503 0.02 1 660 363 70 THR HA H 4.961 0.02 1 661 363 70 THR HB H 4.059 0.02 1 662 363 70 THR HG2 H 1.001 0.02 1 663 363 70 THR C C 174.277 0.4 1 664 363 70 THR CA C 60.633 0.4 1 665 363 70 THR CB C 72.652 0.4 1 666 363 70 THR CG2 C 21.939 0.4 1 667 363 70 THR N N 117.612 0.2 1 668 364 71 MET H H 8.712 0.02 1 669 364 71 MET HA H 5.059 0.02 1 670 364 71 MET HB2 H 1.987 0.02 2 671 364 71 MET HB3 H 1.616 0.02 2 672 364 71 MET HG2 H 2.108 0.02 2 673 364 71 MET C C 175.625 0.4 1 674 364 71 MET CA C 53.308 0.4 1 675 364 71 MET CB C 29.904 0.4 1 676 364 71 MET CG C 29.184 0.4 1 677 364 71 MET N N 118.881 0.2 1 678 365 72 GLU H H 8.324 0.02 1 679 365 72 GLU HA H 4.694 0.02 1 680 365 72 GLU HB2 H 2.324 0.02 2 681 365 72 GLU HB3 H 1.664 0.02 2 682 365 72 GLU HG2 H 2.360 0.02 2 683 365 72 GLU HG3 H 2.218 0.02 2 684 365 72 GLU C C 176.801 0.4 1 685 365 72 GLU CA C 54.028 0.4 1 686 365 72 GLU CB C 31.855 0.4 1 687 365 72 GLU CG C 35.090 0.4 1 688 365 72 GLU N N 121.491 0.2 1 689 366 73 ASN H H 9.597 0.02 1 690 366 73 ASN HA H 4.312 0.02 1 691 366 73 ASN HB2 H 2.705 0.02 2 692 366 73 ASN HD21 H 6.802 0.02 2 693 366 73 ASN HD22 H 7.514 0.02 2 694 366 73 ASN C C 176.087 0.4 1 695 366 73 ASN CA C 56.938 0.4 1 696 366 73 ASN CB C 37.698 0.4 1 697 366 73 ASN N N 121.008 0.2 1 698 366 73 ASN ND2 N 111.407 0.2 1 699 367 74 ASN H H 8.208 0.02 1 700 367 74 ASN HA H 4.832 0.02 1 701 367 74 ASN HB2 H 2.813 0.02 2 702 367 74 ASN HD21 H 6.860 0.02 2 703 367 74 ASN HD22 H 7.575 0.02 2 704 367 74 ASN C C 174.715 0.4 1 705 367 74 ASN CA C 52.550 0.4 1 706 367 74 ASN CB C 39.042 0.4 1 707 367 74 ASN N N 114.120 0.2 1 708 367 74 ASN ND2 N 112.413 0.2 1 709 368 75 GLY H H 7.447 0.02 1 710 368 75 GLY HA2 H 4.288 0.02 2 711 368 75 GLY HA3 H 4.088 0.02 2 712 368 75 GLY C C 172.551 0.4 1 713 368 75 GLY CA C 45.714 0.4 1 714 368 75 GLY N N 107.108 0.2 1 715 369 76 GLY H H 8.446 0.02 1 716 369 76 GLY HA2 H 5.045 0.02 2 717 369 76 GLY HA3 H 4.118 0.02 2 718 369 76 GLY C C 175.291 0.4 1 719 369 76 GLY CA C 44.472 0.4 1 720 369 76 GLY N N 108.344 0.2 1 721 370 77 GLY H H 8.901 0.02 1 722 370 77 GLY HA2 H 4.686 0.02 2 723 370 77 GLY HA3 H 3.556 0.02 2 724 370 77 GLY C C 173.332 0.4 1 725 370 77 GLY CA C 46.073 0.4 1 726 370 77 GLY N N 107.778 0.2 1 727 371 78 PHE H H 8.110 0.02 1 728 371 78 PHE HA H 5.087 0.02 1 729 371 78 PHE HB2 H 3.077 0.02 2 730 371 78 PHE C C 174.845 0.4 1 731 371 78 PHE CA C 58.173 0.4 1 732 371 78 PHE CB C 39.982 0.4 1 733 371 78 PHE N N 122.348 0.2 1 734 372 79 ILE H H 7.962 0.02 1 735 372 79 ILE HA H 4.298 0.02 1 736 372 79 ILE HB H 1.249 0.02 1 737 372 79 ILE HG2 H 0.595 0.02 1 738 372 79 ILE HG12 H 1.507 0.02 2 739 372 79 ILE HG13 H 1.267 0.02 2 740 372 79 ILE HD1 H 0.595 0.02 1 741 372 79 ILE C C 172.295 0.4 1 742 372 79 ILE CA C 60.195 0.4 1 743 372 79 ILE CB C 42.230 0.4 1 744 372 79 ILE CG1 C 27.149 0.4 2 745 372 79 ILE CG2 C 18.847 0.4 2 746 372 79 ILE CD1 C 14.702 0.4 1 747 372 79 ILE N N 127.520 0.2 1 748 373 80 GLU H H 8.195 0.02 1 749 373 80 GLU HA H 5.294 0.02 1 750 373 80 GLU HB2 H 1.861 0.02 2 751 373 80 GLU HB3 H 1.847 0.02 2 752 373 80 GLU HG2 H 2.186 0.02 2 753 373 80 GLU HG3 H 1.863 0.02 2 754 373 80 GLU C C 175.555 0.4 1 755 373 80 GLU CA C 53.663 0.4 1 756 373 80 GLU CB C 32.719 0.4 1 757 373 80 GLU CG C 35.592 0.4 1 758 373 80 GLU N N 126.437 0.2 1 759 374 81 MET H H 9.307 0.02 1 760 374 81 MET HA H 5.352 0.02 1 761 374 81 MET HB2 H 1.918 0.02 2 762 374 81 MET HB3 H 1.561 0.02 2 763 374 81 MET HG2 H 2.077 0.02 2 764 374 81 MET HG3 H 1.760 0.02 2 765 374 81 MET C C 171.992 0.4 1 766 374 81 MET CA C 54.175 0.4 1 767 374 81 MET CB C 37.865 0.4 1 768 374 81 MET CG C 29.300 0.4 1 769 374 81 MET N N 123.018 0.2 1 770 375 82 GLN H H 9.220 0.02 1 771 375 82 GLN HA H 4.936 0.02 1 772 375 82 GLN HB2 H 2.065 0.02 2 773 375 82 GLN HB3 H 1.874 0.02 2 774 375 82 GLN HG2 H 2.375 0.02 2 775 375 82 GLN HE21 H 6.753 0.02 2 776 375 82 GLN HE22 H 7.492 0.02 2 777 375 82 GLN C C 174.282 0.4 1 778 375 82 GLN CA C 54.568 0.4 1 779 375 82 GLN CB C 32.203 0.4 1 780 375 82 GLN CG C 34.919 0.4 1 781 375 82 GLN N N 121.392 0.2 1 782 375 82 GLN NE2 N 111.644 0.2 1 783 376 83 LEU H H 8.676 0.02 1 784 376 83 LEU CA C 51.485 0.4 1 785 376 83 LEU CB C 44.247 0.4 1 786 376 83 LEU N N 125.376 0.2 1 787 378 85 PRO HA H 3.900 0.02 1 788 378 85 PRO HB2 H 2.200 0.02 2 789 378 85 PRO HB3 H 1.707 0.02 2 790 378 85 PRO HG2 H 2.208 0.02 2 791 378 85 PRO HD2 H 3.764 0.02 2 792 378 85 PRO HD3 H 3.503 0.02 2 793 378 85 PRO C C 177.377 0.4 1 794 378 85 PRO CA C 62.838 0.4 1 795 378 85 PRO CB C 32.381 0.4 1 796 378 85 PRO CG C 27.757 0.4 1 797 378 85 PRO CD C 50.150 0.4 1 798 379 86 GLY H H 9.019 0.02 1 799 379 86 GLY HA2 H 4.489 0.02 2 800 379 86 GLY HA3 H 3.303 0.02 2 801 379 86 GLY C C 172.432 0.4 1 802 379 86 GLY CA C 43.510 0.4 1 803 379 86 GLY N N 111.064 0.2 1 804 380 87 ASP H H 8.349 0.02 1 805 380 87 ASP HA H 4.686 0.02 1 806 380 87 ASP HB2 H 2.690 0.02 2 807 380 87 ASP HB3 H 2.529 0.02 2 808 380 87 ASP C C 175.047 0.4 1 809 380 87 ASP CA C 54.940 0.4 1 810 380 87 ASP CB C 41.563 0.4 1 811 380 87 ASP N N 119.853 0.2 1 812 381 88 ASN H H 8.794 0.02 1 813 381 88 ASN HA H 5.795 0.02 1 814 381 88 ASN HB2 H 2.872 0.02 2 815 381 88 ASN HB3 H 2.301 0.02 2 816 381 88 ASN HD21 H 6.639 0.02 2 817 381 88 ASN C C 174.703 0.4 1 818 381 88 ASN CA C 52.701 0.4 1 819 381 88 ASN CB C 44.671 0.4 1 820 381 88 ASN N N 123.257 0.2 1 821 381 88 ASN ND2 N 112.988 0.2 1 822 382 89 ILE H H 9.597 0.02 1 823 382 89 ILE HA H 4.444 0.02 1 824 382 89 ILE HB H 1.676 0.02 1 825 382 89 ILE HG2 H 0.732 0.02 1 826 382 89 ILE HG12 H 1.680 0.02 2 827 382 89 ILE HD1 H 0.302 0.02 1 828 382 89 ILE C C 174.865 0.4 1 829 382 89 ILE CA C 61.831 0.4 1 830 382 89 ILE CB C 39.996 0.4 1 831 382 89 ILE CG1 C 27.933 0.4 2 832 382 89 ILE CG2 C 18.312 0.4 2 833 382 89 ILE CD1 C 13.381 0.4 1 834 382 89 ILE N N 121.734 0.2 1 835 383 90 ILE H H 8.765 0.02 1 836 383 90 ILE HA H 4.123 0.02 1 837 383 90 ILE HB H 1.681 0.02 1 838 383 90 ILE HG2 H 0.809 0.02 1 839 383 90 ILE HG12 H 0.965 0.02 2 840 383 90 ILE HD1 H 0.507 0.02 1 841 383 90 ILE C C 174.238 0.4 1 842 383 90 ILE CA C 61.522 0.4 1 843 383 90 ILE CB C 40.858 0.4 1 844 383 90 ILE CG1 C 28.132 0.4 2 845 383 90 ILE CG2 C 17.491 0.4 2 846 383 90 ILE CD1 C 14.961 0.4 1 847 383 90 ILE N N 127.188 0.2 1 848 384 91 TYR H H 9.112 0.02 1 849 384 91 TYR HA H 5.491 0.02 1 850 384 91 TYR HB2 H 3.133 0.02 2 851 384 91 TYR HB3 H 2.614 0.02 2 852 384 91 TYR HE1 H 6.700 0.02 3 853 384 91 TYR C C 175.667 0.4 1 854 384 91 TYR CA C 56.733 0.4 1 855 384 91 TYR CB C 41.476 0.4 1 856 384 91 TYR CE1 C 119.410 0.4 3 857 384 91 TYR N N 124.293 0.2 1 858 385 92 VAL H H 8.437 0.02 1 859 385 92 VAL HA H 3.925 0.02 1 860 385 92 VAL HB H 1.171 0.02 1 861 385 92 VAL HG1 H 0.452 0.02 2 862 385 92 VAL HG2 H -0.407 0.02 2 863 385 92 VAL C C 175.188 0.4 1 864 385 92 VAL CA C 61.426 0.4 1 865 385 92 VAL CB C 31.220 0.4 1 866 385 92 VAL CG1 C 20.814 0.4 2 867 385 92 VAL N N 122.904 0.2 1 868 386 93 GLY H H 7.934 0.02 1 869 386 93 GLY HA2 H 4.029 0.02 2 870 386 93 GLY HA3 H 3.594 0.02 2 871 386 93 GLY C C 174.197 0.4 1 872 386 93 GLY CA C 47.046 0.4 1 873 386 93 GLY N N 110.602 0.2 1 874 387 94 ASP H H 8.750 0.02 1 875 387 94 ASP HA H 4.688 0.02 1 876 387 94 ASP HB2 H 2.826 0.02 2 877 387 94 ASP HB3 H 2.518 0.02 2 878 387 94 ASP C C 177.647 0.4 1 879 387 94 ASP CA C 55.360 0.4 1 880 387 94 ASP CB C 41.262 0.4 1 881 387 94 ASP N N 126.141 0.2 1 882 388 95 LEU H H 8.159 0.02 1 883 388 95 LEU HA H 4.193 0.02 1 884 388 95 LEU HB2 H 1.647 0.02 2 885 388 95 LEU HB3 H 1.404 0.02 2 886 388 95 LEU HG H 1.076 0.02 1 887 388 95 LEU HD1 H 0.219 0.02 2 888 388 95 LEU HD2 H -0.317 0.02 2 889 388 95 LEU C C 175.863 0.4 1 890 388 95 LEU CA C 55.609 0.4 1 891 388 95 LEU CB C 41.955 0.4 1 892 388 95 LEU CG C 26.298 0.4 1 893 388 95 LEU CD1 C 23.510 0.4 2 894 388 95 LEU N N 124.690 0.2 1 895 389 96 ASN H H 8.593 0.02 1 896 389 96 ASN HA H 6.145 0.02 1 897 389 96 ASN HB2 H 2.358 0.02 2 898 389 96 ASN HB3 H 1.866 0.02 2 899 389 96 ASN C C 175.334 0.4 1 900 389 96 ASN CA C 51.685 0.4 1 901 389 96 ASN CB C 43.391 0.4 1 902 389 96 ASN N N 118.048 0.2 1 903 390 97 HIS H H 8.828 0.02 1 904 390 97 HIS HA H 4.502 0.02 1 905 390 97 HIS HB2 H 3.029 0.02 2 906 390 97 HIS HB3 H 2.495 0.02 2 907 390 97 HIS HD2 H 7.450 0.02 1 908 390 97 HIS C C 174.027 0.4 1 909 390 97 HIS CA C 57.002 0.4 1 910 390 97 HIS CB C 34.518 0.4 1 911 390 97 HIS CD2 C 119.790 0.4 1 912 390 97 HIS N N 119.338 0.2 1 913 391 98 GLN H H 8.710 0.02 1 914 391 98 GLN HA H 4.621 0.02 1 915 391 98 GLN HB2 H 2.053 0.02 2 916 391 98 GLN HB3 H 1.895 0.02 2 917 391 98 GLN HG2 H 2.369 0.02 2 918 391 98 GLN HG3 H 2.255 0.02 2 919 391 98 GLN HE21 H 6.614 0.02 2 920 391 98 GLN HE22 H 7.790 0.02 2 921 391 98 GLN C C 175.561 0.4 1 922 391 98 GLN CA C 56.802 0.4 1 923 391 98 GLN CB C 29.201 0.4 1 924 391 98 GLN CG C 33.878 0.4 1 925 391 98 GLN N N 127.895 0.2 1 926 391 98 GLN NE2 N 112.267 0.2 1 927 392 99 TRP H H 9.017 0.02 1 928 392 99 TRP HA H 4.759 0.02 1 929 392 99 TRP HB2 H 2.960 0.02 2 930 392 99 TRP HB3 H 2.682 0.02 2 931 392 99 TRP HE1 H 10.013 0.02 2 932 392 99 TRP C C 173.130 0.4 1 933 392 99 TRP CA C 57.261 0.4 1 934 392 99 TRP CB C 33.147 0.4 1 935 392 99 TRP N N 125.032 0.2 1 936 392 99 TRP NE1 N 129.113 0.2 1 937 393 100 PHE H H 7.788 0.02 1 938 393 100 PHE HA H 4.767 0.02 1 939 393 100 PHE HB2 H 2.699 0.02 2 940 393 100 PHE HB3 H 2.535 0.02 2 941 393 100 PHE HD1 H 6.930 0.02 1 942 393 100 PHE HD2 H 6.930 0.02 1 943 393 100 PHE C C 173.052 0.4 1 944 393 100 PHE CA C 56.623 0.4 1 945 393 100 PHE CB C 38.947 0.4 1 946 393 100 PHE CD1 C 128.510 0.4 1 947 393 100 PHE CD2 C 128.510 0.4 1 948 393 100 PHE N N 130.476 0.2 1 949 394 101 GLN H H 8.409 0.02 1 950 394 101 GLN HA H 4.179 0.02 1 951 394 101 GLN HB2 H 2.267 0.02 2 952 394 101 GLN HB3 H 1.710 0.02 2 953 394 101 GLN HG2 H 2.251 0.02 2 954 394 101 GLN HG3 H 2.104 0.02 2 955 394 101 GLN HE21 H 7.144 0.02 2 956 394 101 GLN HE22 H 8.229 0.02 2 957 394 101 GLN C C 174.040 0.4 1 958 394 101 GLN CA C 53.269 0.4 1 959 394 101 GLN CB C 30.228 0.4 1 960 394 101 GLN CG C 32.756 0.4 1 961 394 101 GLN N N 129.276 0.2 1 962 394 101 GLN NE2 N 118.358 0.2 1 963 395 102 LYS H H 8.332 0.02 1 964 395 102 LYS CA C 58.381 0.4 1 965 395 102 LYS CB C 33.033 0.4 1 966 395 102 LYS N N 135.323 0.2 1 stop_ save_