data_7162 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N assignments for the b' domain of ERp57 ; _BMRB_accession_number 7162 _BMRB_flat_file_name bmr7162.str _Entry_type original _Submission_date 2006-06-09 _Accession_date 2006-06-09 _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 Kozlov Guennadi . . 2 Maattanen Pekka . . 3 Schrag Joseph D. . 4 Pollock Stephanie . . 5 Cygler Miroslaw . . 6 Nagar Bhushan . . 7 Thomas David Y. . 8 Gehring Kalle . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 123 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-30 original author . stop_ _Original_release_date 2006-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title "Crystal structure of the bb' domains of the protein disulfide isomerase, ERp57" _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16905107 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlov Guennadi . . 2 Maattanen Pekka . . 3 Schrag Joseph D. . 4 Pollock Stephanie . . 5 Cygler Miroslaw . . 6 Nagar Bhushan . . 7 Thomas David Y. . 8 Gehring Kalle . . stop_ _Journal_abbreviation Structure _Journal_volume 14 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1331 _Page_last 1339 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "b' domain of ERp57" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "b' domain of ERp57" $b_prime_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_b_prime_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "b' domain" _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; GPLGSFGICPHMTEDNKDLI QGKDLLIAYYDVDYEKNAKG SNYWRNRVMMVAKKFLDAGH KLNFAVASRKTFSHELSDFG LESTAGEIPVVAIRTAKGEK FVMQEEFSRDGKALERFLQD YFDGNLKRYLKSEPIPESND GAAAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 236 GLY 2 237 PRO 3 238 LEU 4 239 GLY 5 240 SER 6 241 PHE 7 242 GLY 8 243 ILE 9 244 CYS 10 245 PRO 11 246 HIS 12 247 MET 13 248 THR 14 249 GLU 15 250 ASP 16 251 ASN 17 252 LYS 18 253 ASP 19 254 LEU 20 255 ILE 21 256 GLN 22 257 GLY 23 258 LYS 24 259 ASP 25 260 LEU 26 261 LEU 27 262 ILE 28 263 ALA 29 264 TYR 30 265 TYR 31 266 ASP 32 267 VAL 33 268 ASP 34 269 TYR 35 270 GLU 36 271 LYS 37 272 ASN 38 273 ALA 39 274 LYS 40 275 GLY 41 276 SER 42 277 ASN 43 278 TYR 44 279 TRP 45 280 ARG 46 281 ASN 47 282 ARG 48 283 VAL 49 284 MET 50 285 MET 51 286 VAL 52 287 ALA 53 288 LYS 54 289 LYS 55 290 PHE 56 291 LEU 57 292 ASP 58 293 ALA 59 294 GLY 60 295 HIS 61 296 LYS 62 297 LEU 63 298 ASN 64 299 PHE 65 300 ALA 66 301 VAL 67 302 ALA 68 303 SER 69 304 ARG 70 305 LYS 71 306 THR 72 307 PHE 73 308 SER 74 309 HIS 75 310 GLU 76 311 LEU 77 312 SER 78 313 ASP 79 314 PHE 80 315 GLY 81 316 LEU 82 317 GLU 83 318 SER 84 319 THR 85 320 ALA 86 321 GLY 87 322 GLU 88 323 ILE 89 324 PRO 90 325 VAL 91 326 VAL 92 327 ALA 93 328 ILE 94 329 ARG 95 330 THR 96 331 ALA 97 332 LYS 98 333 GLY 99 334 GLU 100 335 LYS 101 336 PHE 102 337 VAL 103 338 MET 104 339 GLN 105 340 GLU 106 341 GLU 107 342 PHE 108 343 SER 109 344 ARG 110 345 ASP 111 346 GLY 112 347 LYS 113 348 ALA 114 349 LEU 115 350 GLU 116 351 ARG 117 352 PHE 118 353 LEU 119 354 GLN 120 355 ASP 121 356 TYR 122 357 PHE 123 358 ASP 124 359 GLY 125 360 ASN 126 361 LEU 127 362 LYS 128 363 ARG 129 364 TYR 130 365 LEU 131 366 LYS 132 367 SER 133 368 GLU 134 369 PRO 135 370 ILE 136 371 PRO 137 372 GLU 138 373 SER 139 374 ASN 140 375 ASP 141 376 GLY 142 377 ALA 143 378 ALA 144 379 ALA 145 380 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 17224 ERp57 93.79 505 100.00 100.00 3.14e-91 PDB 2H8L "Crystal Structure Of The Bb' Fragment Of Erp57" 96.55 252 97.14 97.14 4.99e-93 PDB 3F8U "TapasinERP57 HETERODIMER" 93.79 481 100.00 100.00 2.03e-91 DBJ BAA03759 "phospholipase C-alpha [Homo sapiens]" 93.79 505 97.06 98.53 1.47e-87 DBJ BAA11928 "ER-60 protease [Homo sapiens]" 93.79 505 100.00 100.00 4.88e-91 DBJ BAG52144 "unnamed protein product [Homo sapiens]" 93.79 485 100.00 100.00 2.46e-91 DBJ BAG52151 "unnamed protein product [Homo sapiens]" 93.79 480 100.00 100.00 2.35e-91 DBJ BAG56782 "unnamed protein product [Homo sapiens]" 95.17 279 97.83 97.83 6.17e-93 EMBL CAA89996 "protein disulfide isomerase [Homo sapiens]" 93.79 505 100.00 100.00 4.20e-91 EMBL CAH90193 "hypothetical protein [Pongo abelii]" 93.79 505 100.00 100.00 3.14e-91 GB AAB37397 "H-ERp60=protein disulphide isomerase isoform/multifunctional endoplasmic reticulum luminal polypeptide [human, heart, Peptide, " 93.79 505 100.00 100.00 3.14e-91 GB AAC50331 "P58 [Homo sapiens]" 93.79 505 100.00 100.00 3.14e-91 GB AAC51518 "ER-60 protein [Homo sapiens]" 93.79 505 99.26 100.00 2.02e-90 GB AAH14433 "Protein disulfide isomerase family A, member 3 [Homo sapiens]" 93.79 505 100.00 100.00 3.14e-91 GB AAH36000 "Protein disulfide isomerase family A, member 3 [Homo sapiens]" 93.79 505 100.00 100.00 3.14e-91 PRF 2201310A "microsomal protein P58" 93.79 505 100.00 100.00 3.14e-91 PRF 2209333A "protein disulfide isomerase" 93.79 505 100.00 100.00 4.20e-91 REF NP_001127250 "protein disulfide-isomerase A3 precursor [Pongo abelii]" 93.79 505 100.00 100.00 3.14e-91 REF NP_001162437 "protein disulfide-isomerase A3 precursor [Papio anubis]" 93.79 505 100.00 100.00 3.46e-91 REF NP_001164786 "protein disulfide-isomerase A3 precursor [Oryctolagus cuniculus]" 93.79 502 97.79 99.26 7.16e-90 REF NP_001182041 "protein disulfide-isomerase A3 precursor [Sus scrofa]" 93.79 505 98.53 99.26 3.03e-89 REF NP_001182645 "protein disulfide-isomerase A3 precursor [Macaca mulatta]" 93.79 505 100.00 100.00 3.46e-91 SP P30101 "RecName: Full=Protein disulfide-isomerase A3; AltName: Full=58 kDa glucose-regulated protein; AltName: Full=58 kDa microsomal p" 93.79 505 100.00 100.00 3.14e-91 SP Q4VIT4 "RecName: Full=Protein disulfide-isomerase A3; AltName: Full=Endoplasmic reticulum resident protein 57; Short=ER protein 57; Sho" 93.79 505 100.00 100.00 3.46e-91 SP Q5RDG4 "RecName: Full=Protein disulfide-isomerase A3; Flags: Precursor [Pongo abelii]" 93.79 505 100.00 100.00 3.14e-91 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $b_prime_domain Human 9606 Eukaryota Metazoa Homo sapiens 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 $b_prime_domain 'recombinant technology' . . . . . 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 $b_prime_domain 1 mM . 'phosphate buffer' 50 mM . NaCl 100 mM . DTT 1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $b_prime_domain 1 mM [U-15N] 'phosphate buffer' 50 mM . NaCl 100 mM . DTT 1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $b_prime_domain 1 mM '[U-13C; U-15N]' 'phosphate buffer' 50 mM . NaCl 100 mM . DTT 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_3 save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_3 save_ save_15N-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "b' domain of ERp57" _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 1 242 7 GLY H H 8.22 0.01 1 2 242 7 GLY N N 109.1 0.25 1 3 246 11 HIS H H 8.27 0.01 1 4 246 11 HIS N N 115.3 0.25 1 5 248 13 THR H H 7.11 0.01 1 6 248 13 THR N N 125.0 0.25 1 7 250 15 ASP H H 7.94 0.01 1 8 250 15 ASP N N 114.9 0.25 1 9 251 16 ASN H H 7.51 0.01 1 10 251 16 ASN N N 115.7 0.25 1 11 252 17 LYS H H 7.66 0.01 1 12 252 17 LYS N N 119.8 0.25 1 13 253 18 ASP H H 8.45 0.01 1 14 253 18 ASP N N 118.1 0.25 1 15 254 19 LEU H H 7.65 0.01 1 16 254 19 LEU N N 118.7 0.25 1 17 255 20 ILE H H 7.43 0.01 1 18 255 20 ILE N N 117.8 0.25 1 19 256 21 GLN H H 7.77 0.01 1 20 256 21 GLN N N 116.7 0.25 1 21 257 22 GLY H H 8.30 0.01 1 22 257 22 GLY N N 107.8 0.25 1 23 258 23 LYS H H 7.22 0.01 1 24 258 23 LYS N N 118.1 0.25 1 25 259 24 ASP H H 8.38 0.01 1 26 259 24 ASP N N 120.6 0.25 1 27 260 25 LEU H H 8.35 0.01 1 28 260 25 LEU N N 127.2 0.25 1 29 261 26 LEU H H 8.62 0.01 1 30 261 26 LEU N N 129.4 0.25 1 31 262 27 ILE H H 8.99 0.01 1 32 262 27 ILE N N 125.2 0.25 1 33 263 28 ALA H H 7.87 0.01 1 34 263 28 ALA N N 126.7 0.25 1 35 264 29 TYR H H 9.23 0.01 1 36 264 29 TYR N N 121.0 0.25 1 37 265 30 TYR H H 8.37 0.01 1 38 265 30 TYR N N 117.9 0.25 1 39 266 31 ASP H H 8.99 0.01 1 40 266 31 ASP N N 123.7 0.25 1 41 267 32 VAL H H 8.17 0.01 1 42 267 32 VAL N N 125.7 0.25 1 43 268 33 ASP H H 8.33 0.01 1 44 268 33 ASP N N 127.7 0.25 1 45 269 34 TYR H H 9.34 0.01 1 46 269 34 TYR N N 118.6 0.25 1 47 270 35 GLU H H 8.18 0.01 1 48 270 35 GLU N N 119.7 0.25 1 49 271 36 LYS H H 7.96 0.01 1 50 271 36 LYS N N 117.1 0.25 1 51 272 37 ASN H H 7.76 0.01 1 52 272 37 ASN N N 115.3 0.25 1 53 273 38 ALA H H 9.07 0.01 1 54 273 38 ALA N N 113.5 0.25 1 55 275 40 GLY H H 7.92 0.01 1 56 275 40 GLY N N 116.5 0.25 1 57 276 41 SER H H 8.14 0.01 1 58 276 41 SER N N 108.5 0.25 1 59 279 44 TRP HE1 H 10.08 0.01 1 60 279 44 TRP NE1 N 129.3 0.25 1 61 280 45 ARG H H 7.66 0.01 1 62 280 45 ARG N N 124.9 0.25 1 63 281 46 ASN H H 8.48 0.01 1 64 281 46 ASN N N 116.2 0.25 1 65 282 47 ARG H H 7.37 0.01 1 66 282 47 ARG N N 119.2 0.25 1 67 283 48 VAL H H 7.96 0.01 1 68 283 48 VAL N N 117.8 0.25 1 69 284 49 MET H H 8.44 0.01 1 70 284 49 MET N N 116.9 0.25 1 71 285 50 MET H H 7.99 0.01 1 72 285 50 MET N N 117.9 0.25 1 73 286 51 VAL H H 7.24 0.01 1 74 286 51 VAL N N 119.6 0.25 1 75 287 52 ALA H H 8.50 0.01 1 76 287 52 ALA N N 121.0 0.25 1 77 288 53 LYS H H 8.00 0.01 1 78 288 53 LYS N N 115.3 0.25 1 79 289 54 LYS H H 7.17 0.01 1 80 289 54 LYS N N 116.3 0.25 1 81 290 55 PHE H H 7.50 0.01 1 82 290 55 PHE N N 116.7 0.25 1 83 291 56 LEU H H 8.78 0.01 1 84 291 56 LEU N N 122.6 0.25 1 85 292 57 ASP H H 8.88 0.01 1 86 292 57 ASP N N 121.4 0.25 1 87 293 58 ALA H H 7.01 0.01 1 88 293 58 ALA N N 119.6 0.25 1 89 294 59 GLY H H 7.64 0.01 1 90 294 59 GLY N N 105.1 0.25 1 91 295 60 HIS H H 7.37 0.01 1 92 295 60 HIS N N 119.3 0.25 1 93 296 61 LYS H H 8.62 0.01 1 94 296 61 LYS N N 120.8 0.25 1 95 297 62 LEU H H 7.39 0.01 1 96 297 62 LEU N N 124.2 0.25 1 97 298 63 ASN H H 7.28 0.01 1 98 298 63 ASN N N 120.6 0.25 1 99 299 64 PHE H H 8.61 0.01 1 100 299 64 PHE N N 118.8 0.25 1 101 300 65 ALA H H 8.71 0.01 1 102 300 65 ALA N N 120.9 0.25 1 103 301 66 VAL H H 7.96 0.01 1 104 301 66 VAL N N 109.3 0.25 1 105 302 67 ALA H H 8.42 0.01 1 106 302 67 ALA N N 122.5 0.25 1 107 303 68 SER H H 7.60 0.01 1 108 303 68 SER N N 114.9 0.25 1 109 304 69 ARG H H 8.20 0.01 1 110 304 69 ARG N N 119.0 0.25 1 111 307 72 PHE H H 7.61 0.01 1 112 307 72 PHE N N 115.9 0.25 1 113 308 73 SER H H 7.21 0.01 1 114 308 73 SER N N 115.9 0.25 1 115 309 74 HIS H H 7.87 0.01 1 116 309 74 HIS N N 115.0 0.25 1 117 310 75 GLU H H 7.50 0.01 1 118 310 75 GLU N N 120.1 0.25 1 119 311 76 LEU H H 7.23 0.01 1 120 311 76 LEU N N 116.5 0.25 1 121 312 77 SER H H 7.74 0.01 1 122 312 77 SER N N 114.2 0.25 1 123 313 78 ASP H H 7.61 0.01 1 124 313 78 ASP N N 122.9 0.25 1 125 314 79 PHE H H 7.17 0.01 1 126 314 79 PHE N N 114.4 0.25 1 127 315 80 GLY H H 7.52 0.01 1 128 315 80 GLY N N 106.6 0.25 1 129 316 81 LEU H H 7.53 0.01 1 130 316 81 LEU N N 117.8 0.25 1 131 317 82 GLU H H 9.48 0.01 1 132 317 82 GLU N N 122.8 0.25 1 133 318 83 SER H H 8.33 0.01 1 134 318 83 SER N N 115.4 0.25 1 135 319 84 THR H H 7.42 0.01 1 136 319 84 THR N N 113.7 0.25 1 137 320 85 ALA H H 8.23 0.01 1 138 320 85 ALA N N 125.2 0.25 1 139 321 86 GLY H H 8.33 0.01 1 140 321 86 GLY N N 107.0 0.25 1 141 322 87 GLU H H 8.34 0.01 1 142 322 87 GLU N N 119.4 0.25 1 143 323 88 ILE H H 7.24 0.01 1 144 323 88 ILE N N 116.5 0.25 1 145 325 90 VAL H H 7.99 0.01 1 146 325 90 VAL N N 114.6 0.25 1 147 326 91 VAL H H 8.88 0.01 1 148 326 91 VAL N N 123.0 0.25 1 149 327 92 ALA H H 8.46 0.01 1 150 327 92 ALA N N 126.4 0.25 1 151 328 93 ILE H H 9.23 0.01 1 152 328 93 ILE N N 119.1 0.25 1 153 329 94 ARG H H 8.88 0.01 1 154 329 94 ARG N N 126.0 0.25 1 155 330 95 THR H H 9.29 0.01 1 156 330 95 THR N N 116.8 0.25 1 157 331 96 ALA H H 9.79 0.01 1 158 331 96 ALA N N 125.5 0.25 1 159 332 97 LYS H H 7.47 0.01 1 160 332 97 LYS N N 113.9 0.25 1 161 333 98 GLY H H 8.13 0.01 1 162 333 98 GLY N N 108.1 0.25 1 163 334 99 GLU H H 7.54 0.01 1 164 334 99 GLU N N 119.9 0.25 1 165 336 101 PHE H H 9.16 0.01 1 166 336 101 PHE N N 119.6 0.25 1 167 337 102 VAL H H 8.99 0.01 1 168 337 102 VAL N N 122.1 0.25 1 169 338 103 MET H H 7.77 0.01 1 170 338 103 MET N N 130.1 0.25 1 171 339 104 GLN H H 8.56 0.01 1 172 339 104 GLN N N 126.0 0.25 1 173 340 105 GLU H H 7.47 0.01 1 174 340 105 GLU N N 118.9 0.25 1 175 341 106 GLU H H 8.44 0.01 1 176 341 106 GLU N N 121.7 0.25 1 177 342 107 PHE H H 8.63 0.01 1 178 342 107 PHE N N 125.5 0.25 1 179 343 108 SER H H 8.57 0.01 1 180 343 108 SER N N 119.8 0.25 1 181 344 109 ARG H H 9.24 0.01 1 182 344 109 ARG N N 128.8 0.25 1 183 345 110 ASP H H 7.86 0.01 1 184 345 110 ASP N N 121.8 0.25 1 185 346 111 GLY H H 7.85 0.01 1 186 346 111 GLY N N 107.2 0.25 1 187 347 112 LYS H H 8.20 0.01 1 188 347 112 LYS N N 120.4 0.25 1 189 348 113 ALA H H 7.61 0.01 1 190 348 113 ALA N N 120.5 0.25 1 191 349 114 LEU H H 7.19 0.01 1 192 349 114 LEU N N 119.3 0.25 1 193 350 115 GLU H H 8.21 0.01 1 194 350 115 GLU N N 119.9 0.25 1 195 351 116 ARG H H 8.06 0.01 1 196 351 116 ARG N N 117.8 0.25 1 197 352 117 PHE H H 7.71 0.01 1 198 352 117 PHE N N 120.1 0.25 1 199 353 118 LEU H H 8.17 0.01 1 200 353 118 LEU N N 117.3 0.25 1 201 354 119 GLN H H 8.45 0.01 1 202 354 119 GLN N N 119.2 0.25 1 203 355 120 ASP H H 8.01 0.01 1 204 355 120 ASP N N 117.6 0.25 1 205 356 121 TYR H H 8.09 0.01 1 206 356 121 TYR N N 121.6 0.25 1 207 357 122 PHE H H 8.36 0.01 1 208 357 122 PHE N N 120.1 0.25 1 209 358 123 ASP H H 8.24 0.01 1 210 358 123 ASP N N 118.3 0.25 1 211 359 124 GLY H H 7.43 0.01 1 212 359 124 GLY N N 107.8 0.25 1 213 360 125 ASN H H 8.27 0.01 1 214 360 125 ASN N N 116.3 0.25 1 215 361 126 LEU H H 7.59 0.01 1 216 361 126 LEU N N 119.1 0.25 1 217 363 128 ARG H H 8.42 0.01 1 218 363 128 ARG N N 123.1 0.25 1 219 364 129 TYR H H 8.69 0.01 1 220 364 129 TYR N N 123.3 0.25 1 221 365 130 LEU H H 7.66 0.01 1 222 365 130 LEU N N 128.5 0.25 1 223 366 131 LYS H H 7.9 0.01 1 224 366 131 LYS N N 123.1 0.25 1 225 367 132 SER H H 8.2 0.01 1 226 367 132 SER N N 117.7 0.25 1 227 368 133 GLU H H 8.3 0.01 1 228 368 133 GLU N N 124.0 0.25 1 229 370 135 ILE H H 8.2 0.01 1 230 370 135 ILE N N 122.8 0.25 1 231 372 137 GLU H H 8.4 0.01 1 232 372 137 GLU N N 121.2 0.25 1 233 373 138 SER H H 8.3 0.01 1 234 373 138 SER N N 116.4 0.25 1 235 375 140 ASP H H 8.3 0.01 1 236 375 140 ASP N N 120.7 0.25 1 237 376 141 GLY H H 8.3 0.01 1 238 376 141 GLY N N 109.3 0.25 1 239 377 142 ALA H H 8.0 0.01 1 240 377 142 ALA N N 123.5 0.25 1 241 378 143 ALA H H 8.1 0.01 1 242 378 143 ALA N N 123.9 0.25 1 243 379 144 ALA H H 8.1 0.01 1 244 379 144 ALA N N 123.2 0.25 1 245 380 145 SER H H 7.8 0.01 1 246 380 145 SER N N 120.6 0.25 1 stop_ save_