data_50091 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fce4 domain of Immunoglobulin E ; _BMRB_accession_number 50091 _BMRB_flat_file_name bmr50091.str _Entry_type original _Submission_date 2019-11-18 _Accession_date 2019-11-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignment of the Fce4 domain of Immunoglobulin E.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Benjamin Stefi V. . 2 McDonnell James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "13C chemical shifts" 338 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-18 original BMRB . stop_ _Original_release_date 2019-11-18 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR backbone assignment of the Ce4 domain of immunoglobulin E ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32108310 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Benjamin Stefi V. . 2 Creeke Paul I. . 3 Henry Alistair J. . 4 McDonnell James M. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 151 _Page_last 155 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Fce4 (dimer)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fce4, chain 1' $entity_1 'Fce4, chain 2' $entity_1 stop_ _System_molecular_weight 29172.46 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Immunoglobulin domain' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state Oxidised _Details None ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM GPRAAPEVYAFATPEWPGSR DKRTLACLIQNFMPEDISVQ WLHNEVQLPDARHSTTQPRK TKGSGFFVFSRLEVTRAEWE QKDEFICRAVHEAASPSQTV QRAVSVNPGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 GLY 2 -19 SER 3 -18 SER 4 -17 HIS 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 SER 11 -10 SER 12 -9 GLY 13 -8 LEU 14 -7 VAL 15 -6 PRO 16 -5 ARG 17 -4 GLY 18 -3 SER 19 -2 HIS 20 -1 MET 21 436 GLY 22 437 PRO 23 438 ARG 24 439 ALA 25 440 ALA 26 441 PRO 27 442 GLU 28 443 VAL 29 444 TYR 30 445 ALA 31 446 PHE 32 447 ALA 33 448 THR 34 449 PRO 35 450 GLU 36 451 TRP 37 452 PRO 38 453 GLY 39 454 SER 40 455 ARG 41 456 ASP 42 457 LYS 43 458 ARG 44 459 THR 45 460 LEU 46 461 ALA 47 462 CYS 48 463 LEU 49 464 ILE 50 465 GLN 51 466 ASN 52 467 PHE 53 468 MET 54 469 PRO 55 470 GLU 56 471 ASP 57 472 ILE 58 473 SER 59 474 VAL 60 475 GLN 61 476 TRP 62 477 LEU 63 478 HIS 64 479 ASN 65 480 GLU 66 481 VAL 67 482 GLN 68 483 LEU 69 484 PRO 70 485 ASP 71 486 ALA 72 487 ARG 73 488 HIS 74 489 SER 75 490 THR 76 491 THR 77 492 GLN 78 493 PRO 79 494 ARG 80 495 LYS 81 496 THR 82 497 LYS 83 498 GLY 84 499 SER 85 500 GLY 86 501 PHE 87 502 PHE 88 503 VAL 89 504 PHE 90 505 SER 91 506 ARG 92 507 LEU 93 508 GLU 94 509 VAL 95 510 THR 96 511 ARG 97 512 ALA 98 513 GLU 99 514 TRP 100 515 GLU 101 516 GLN 102 517 LYS 103 518 ASP 104 519 GLU 105 520 PHE 106 521 ILE 107 522 CYS 108 523 ARG 109 524 ALA 110 525 VAL 111 526 HIS 112 527 GLU 113 528 ALA 114 529 ALA 115 530 SER 116 531 PRO 117 532 SER 118 533 GLN 119 534 THR 120 535 VAL 121 536 GLN 122 537 ARG 123 538 ALA 124 539 VAL 125 540 SER 126 541 VAL 127 542 ASN 128 543 PRO 129 544 GLY 130 545 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens Fce4 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET15a 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 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $entity_1 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Vranken, WF' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details "Used both 700 and 800 MHz field strengths, King's College London NMR Facility" save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details "Used both 700 and 800 MHz field strengths, King's College London NMR Facility" save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '298K_800 MHz.Fce4' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . 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 tms_reference 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 TMS C 13 'methyl carbon' ppm 0 internal indirect . . . 1 TMS H 1 'methyl protons' ppm 0 internal direct . . . 1 TMS N 15 nitrogen ppm 0 internal indirect . . . 1 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCACO' 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 'Fce4, chain 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 -6 15 PRO C C 178.219 1.317 1 2 -6 15 PRO CA C 63.02 0.000 1 3 -6 15 PRO CB C 32.201 0.000 1 4 -5 16 ARG H H 8.447 0.002 1 5 -5 16 ARG C C 179.687 0.000 1 6 -5 16 ARG CA C 56.331 0.015 1 7 -5 16 ARG CB C 30.831 0.106 1 8 -5 16 ARG N N 121.962 0.240 1 9 -4 17 GLY H H 8.457 0.001 1 10 -4 17 GLY C C 175.439 1.355 1 11 -4 17 GLY CA C 45.103 0.024 1 12 -4 17 GLY N N 110.354 0.231 1 13 -3 18 SER H H 8.18 0.009 1 14 -3 18 SER C C 174.19 0.000 1 15 -3 18 SER CA C 61.694 0.000 1 16 -3 18 SER CB C 69.798 0.000 1 17 -3 18 SER N N 115.879 0.256 1 18 -2 19 HIS C C 175.861 0.000 1 19 -2 19 HIS CA C 54.408 0.000 1 20 -1 20 MET H H 8.716 0.005 1 21 -1 20 MET C C 177.296 1.358 1 22 -1 20 MET CA C 55.344 0.010 1 23 -1 20 MET CB C 33.038 0.032 1 24 -1 20 MET N N 118.853 0.258 1 25 436 21 GLY H H 8.149 0.006 1 26 436 21 GLY C C 171.626 0.000 1 27 436 21 GLY CA C 44.08 0.000 1 28 436 21 GLY N N 109.441 0.324 1 29 437 22 PRO C C 178.807 0.000 1 30 437 22 PRO CA C 63.041 0.000 1 31 437 22 PRO CB C 32.226 0.000 1 32 438 23 ARG H H 8.205 0.007 1 33 438 23 ARG C C 176.92 1.329 1 34 438 23 ARG CA C 55.165 0.001 1 35 438 23 ARG CB C 32.945 0.178 1 36 438 23 ARG N N 120.035 0.226 1 37 439 24 ALA H H 9.189 0.006 1 38 439 24 ALA C C 176.686 1.309 1 39 439 24 ALA CA C 52.121 0.027 1 40 439 24 ALA CB C 21.876 0.065 1 41 439 24 ALA N N 125.836 0.203 1 42 440 25 ALA H H 8.52 0.009 1 43 440 25 ALA C C 177.179 0.000 1 44 440 25 ALA CA C 52.491 0.000 1 45 440 25 ALA CB C 17.708 0.000 1 46 440 25 ALA N N 125.265 0.073 1 47 441 26 PRO C C 177.868 0.000 1 48 441 26 PRO CA C 56.987 0.000 1 49 441 26 PRO CB C 30.594 0.000 1 50 442 27 GLU H H 8.29 0.007 1 51 442 27 GLU C C 177.377 1.375 1 52 442 27 GLU CA C 57.983 0.107 1 53 442 27 GLU CB C 30.09 0.064 1 54 442 27 GLU N N 124.947 0.247 1 55 443 28 VAL H H 8.157 0.007 1 56 443 28 VAL C C 177.06 1.375 1 57 443 28 VAL CA C 62.141 0.030 1 58 443 28 VAL CB C 32.656 0.061 1 59 443 28 VAL N N 121.81 0.256 1 60 444 29 TYR H H 8.224 0.007 1 61 444 29 TYR C C 176.479 0.000 1 62 444 29 TYR CA C 57.941 0.113 1 63 444 29 TYR CB C 36.582 0.000 1 64 444 29 TYR N N 118.824 0.206 1 65 445 30 ALA H H 7.786 0.012 1 66 445 30 ALA C C 178.056 1.353 1 67 445 30 ALA CA C 52.268 0.074 1 68 445 30 ALA CB C 19.386 0.000 1 69 445 30 ALA N N 120.966 0.276 1 70 446 31 PHE H H 8.208 0.005 1 71 446 31 PHE CA C 57.837 0.000 1 72 446 31 PHE CB C 38.729 0.000 1 73 446 31 PHE N N 124.364 0.089 1 74 447 32 ALA H H 8.231 0.006 1 75 447 32 ALA C C 177.101 0.000 1 76 447 32 ALA CA C 52.376 0.000 1 77 447 32 ALA CB C 19.152 0.000 1 78 447 32 ALA N N 122.86 0.271 1 79 448 33 THR H H 7.808 0.013 1 80 448 33 THR C C 179.121 0.000 1 81 448 33 THR CA C 63.238 0.000 1 82 448 33 THR CB C 70.608 0.000 1 83 448 33 THR N N 120.97 0.345 1 84 449 34 PRO C C 178.152 0.000 1 85 449 34 PRO CA C 62.266 0.000 1 86 449 34 PRO CB C 32.6 0.000 1 87 450 35 GLU H H 8.464 0.007 1 88 450 35 GLU C C 178.243 0.000 1 89 450 35 GLU CA C 57.585 0.018 1 90 450 35 GLU CB C 30.892 0.134 1 91 450 35 GLU N N 120.538 0.080 1 92 451 36 TRP H H 8.929 0.006 1 93 451 36 TRP C C 174.99 0.000 1 94 451 36 TRP CA C 53.765 0.000 1 95 451 36 TRP CB C 29.999 0.000 1 96 451 36 TRP N N 130.392 0.238 1 97 452 37 PRO C C 180.056 0.000 1 98 452 37 PRO CA C 63.597 0.000 1 99 452 37 PRO CB C 31.95 0.000 1 100 453 38 GLY H H 7.767 0.012 1 101 453 38 GLY C C 175.027 1.261 1 102 453 38 GLY CA C 45.171 0.066 1 103 453 38 GLY N N 108.578 0.258 1 104 454 39 SER H H 8.202 0.004 1 105 454 39 SER C C 174.166 0.000 1 106 454 39 SER CA C 58.415 0.016 1 107 454 39 SER CB C 63.866 0.041 1 108 454 39 SER N N 115.479 0.244 1 109 455 40 ARG H H 8.392 0.006 1 110 455 40 ARG C C 175.03 0.000 1 111 455 40 ARG CA C 55.78 0.000 1 112 455 40 ARG CB C 30.587 0.000 1 113 455 40 ARG N N 122.853 0.288 1 114 456 41 ASP H H 8.261 0.005 1 115 456 41 ASP C C 177.232 0.000 1 116 456 41 ASP CA C 54.494 0.069 1 117 456 41 ASP CB C 41.061 0.033 1 118 456 41 ASP N N 121.453 0.089 1 119 457 42 LYS H H 7.643 0.004 1 120 457 42 LYS C C 176.399 1.314 1 121 457 42 LYS CA C 55.282 0.024 1 122 457 42 LYS CB C 36.282 0.009 1 123 457 42 LYS N N 119.144 0.238 1 124 458 43 ARG H H 8.619 0.004 1 125 458 43 ARG C C 174.295 0.000 1 126 458 43 ARG CA C 53.298 0.009 1 127 458 43 ARG CB C 33.746 0.000 1 128 458 43 ARG N N 119.811 0.197 1 129 459 44 THR H H 7.961 0.003 1 130 459 44 THR C C 174.434 0.000 1 131 459 44 THR CA C 63.145 0.012 1 132 459 44 THR CB C 69.017 0.001 1 133 459 44 THR N N 117.357 0.083 1 134 460 45 LEU H H 9.079 0.002 1 135 460 45 LEU C C 176.221 1.283 1 136 460 45 LEU CA C 52.213 0.032 1 137 460 45 LEU CB C 42.864 0.007 1 138 460 45 LEU N N 127.009 0.101 1 139 461 46 ALA H H 8.99 0.004 1 140 461 46 ALA C C 177.661 0.000 1 141 461 46 ALA CA C 49.425 0.057 1 142 461 46 ALA CB C 23.034 0.064 1 143 461 46 ALA N N 121.666 0.253 1 144 462 47 CYS H H 9.427 0.003 1 145 462 47 CYS C C 174.605 0.000 1 146 462 47 CYS CA C 52.884 0.003 1 147 462 47 CYS CB C 44.569 0.055 1 148 462 47 CYS N N 121.476 0.092 1 149 463 48 LEU H H 9.38 0.004 1 150 463 48 LEU C C 172.397 0.000 1 151 463 48 LEU CA C 53.2 0.000 1 152 463 48 LEU CB C 44.625 0.000 1 153 463 48 LEU N N 129.259 0.246 1 154 464 49 ILE H H 8.577 0.002 1 155 464 49 ILE C C 177.295 1.373 1 156 464 49 ILE CA C 59.591 0.004 1 157 464 49 ILE CB C 39.796 0.000 1 158 464 49 ILE N N 128.294 0.271 1 159 465 50 GLN H H 9.148 0.005 1 160 465 50 GLN C C 175.427 1.302 1 161 465 50 GLN CA C 53.754 0.009 1 162 465 50 GLN CB C 33.521 0.213 1 163 465 50 GLN N N 119.309 0.200 1 164 466 51 ASN H H 8.253 0.007 1 165 466 51 ASN C C 174.055 1.323 1 166 466 51 ASN CA C 54.22 0.124 1 167 466 51 ASN CB C 35.407 0.062 1 168 466 51 ASN N N 114.694 0.220 1 169 467 52 PHE H H 6.9 0.002 1 170 467 52 PHE C C 174.32 0.000 1 171 467 52 PHE CA C 53.35 0.032 1 172 467 52 PHE CB C 40.748 0.032 1 173 467 52 PHE N N 111.104 0.231 1 174 468 53 MET H H 8.733 0.010 1 175 468 53 MET C C 174.672 0.000 1 176 468 53 MET CA C 50.614 0.000 1 177 468 53 MET CB C 36.054 0.000 1 178 468 53 MET N N 118.82 0.331 1 179 469 54 PRO C C 178.932 0.000 1 180 469 54 PRO CA C 62.981 0.000 1 181 469 54 PRO CB C 34.796 0.000 1 182 470 55 GLU H H 9.273 0.010 1 183 470 55 GLU C C 175.682 1.336 1 184 470 55 GLU CA C 58.623 0.005 1 185 470 55 GLU CB C 28.416 0.085 1 186 470 55 GLU N N 117.403 0.255 1 187 471 56 ASP H H 7.129 0.009 1 188 471 56 ASP C C 174.035 0.000 1 189 471 56 ASP CA C 54.594 0.273 1 190 471 56 ASP CB C 41.015 0.175 1 191 471 56 ASP N N 117.205 0.274 1 192 472 57 ILE H H 7.934 0.005 1 193 472 57 ILE C C 178.301 0.000 1 194 472 57 ILE CA C 61.21 0.082 1 195 472 57 ILE CB C 38.797 0.077 1 196 472 57 ILE N N 120.523 0.084 1 197 473 58 SER H H 8.425 0.005 1 198 473 58 SER C C 174.589 0.000 1 199 473 58 SER CA C 53.444 0.000 1 200 473 58 SER CB C 63.83 0.072 1 201 473 58 SER N N 120.538 0.089 1 202 474 59 VAL H H 8.279 0.006 1 203 474 59 VAL C C 175.872 0.000 1 204 474 59 VAL CA C 59.999 0.000 1 205 474 59 VAL CB C 32.751 0.000 1 206 474 59 VAL N N 121.672 0.306 1 207 475 60 GLN C C 172.368 0.000 1 208 475 60 GLN CA C 53.428 0.000 1 209 475 60 GLN CB C 27.683 0.000 1 210 476 61 TRP H H 7.986 0.005 1 211 476 61 TRP C C 176.302 1.378 1 212 476 61 TRP CA C 50.404 0.028 1 213 476 61 TRP CB C 21.747 0.105 1 214 476 61 TRP N N 124.478 0.229 1 215 477 62 LEU H H 8.972 0.004 1 216 477 62 LEU C C 174.168 1.312 1 217 477 62 LEU CA C 55.929 0.002 1 218 477 62 LEU CB C 42.548 0.057 1 219 477 62 LEU N N 118.787 0.250 1 220 478 63 HIS H H 8.605 0.005 1 221 478 63 HIS C C 173.514 0.000 1 222 478 63 HIS CA C 49.826 0.000 1 223 478 63 HIS CB C 34.799 0.002 1 224 478 63 HIS N N 123.126 0.173 1 225 479 64 ASN H H 9.776 0.019 1 226 479 64 ASN C C 176.379 0.000 1 227 479 64 ASN CA C 53.248 0.021 1 228 479 64 ASN CB C 37.58 0.062 1 229 479 64 ASN N N 130.727 0.097 1 230 480 65 GLU H H 8.894 0.009 1 231 480 65 GLU C C 176.12 1.268 1 232 480 65 GLU CA C 57.655 0.000 1 233 480 65 GLU CB C 27.185 0.098 1 234 480 65 GLU N N 107.168 0.269 1 235 481 66 VAL H H 7.657 0.013 1 236 481 66 VAL C C 177.813 0.000 1 237 481 66 VAL CA C 61.248 0.009 1 238 481 66 VAL CB C 34.211 0.039 1 239 481 66 VAL N N 120.708 0.205 1 240 482 67 GLN H H 8.667 0.010 1 241 482 67 GLN C C 177.532 1.344 1 242 482 67 GLN CA C 56.109 0.000 1 243 482 67 GLN CB C 28.734 0.127 1 244 482 67 GLN N N 126.134 0.249 1 245 483 68 LEU H H 9.278 0.006 1 246 483 68 LEU C C 175.05 0.000 1 247 483 68 LEU CA C 53.507 0.000 1 248 483 68 LEU CB C 40.607 0.000 1 249 483 68 LEU N N 129.764 0.217 1 250 484 69 PRO C C 178.34 1.373 1 251 484 69 PRO CA C 63.049 0.000 1 252 484 69 PRO CB C 32.455 0.000 1 253 485 70 ASP H H 8.552 0.011 1 254 485 70 ASP C C 179.751 0.000 1 255 485 70 ASP CA C 57.072 0.027 1 256 485 70 ASP CB C 40.345 0.075 1 257 485 70 ASP N N 123.112 0.307 1 258 486 71 ALA H H 8.034 0.009 1 259 486 71 ALA C C 180.563 1.353 1 260 486 71 ALA CA C 53.364 0.012 1 261 486 71 ALA CB C 18.685 0.073 1 262 486 71 ALA N N 116.303 0.224 1 263 487 72 ARG H H 7.922 0.002 1 264 487 72 ARG C C 177.559 1.328 1 265 487 72 ARG CA C 56.169 0.000 1 266 487 72 ARG CB C 29.397 0.056 1 267 487 72 ARG N N 113.623 0.223 1 268 488 73 HIS H H 7.601 0.007 1 269 488 73 HIS C C 174.588 1.342 1 270 488 73 HIS CA C 53.41 0.028 1 271 488 73 HIS CB C 35.128 0.079 1 272 488 73 HIS N N 115.785 0.238 1 273 489 74 SER H H 8.238 0.003 1 274 489 74 SER C C 175.512 1.377 1 275 489 74 SER CA C 57.087 0.013 1 276 489 74 SER CB C 65.65 0.031 1 277 489 74 SER N N 113.231 0.244 1 278 490 75 THR H H 9.142 0.002 1 279 490 75 THR C C 176.445 1.287 1 280 490 75 THR CA C 61.497 0.019 1 281 490 75 THR CB C 71.018 0.011 1 282 490 75 THR N N 124.459 0.286 1 283 491 76 THR H H 9.12 0.004 1 284 491 76 THR C C 175.096 1.316 1 285 491 76 THR CA C 61.915 0.020 1 286 491 76 THR CB C 70.3 0.049 1 287 491 76 THR N N 117.948 0.230 1 288 492 77 GLN H H 8.483 0.009 1 289 492 77 GLN C C 175.22 0.000 1 290 492 77 GLN CA C 54.01 0.000 1 291 492 77 GLN CB C 28.452 0.000 1 292 492 77 GLN N N 119.223 0.259 1 293 493 78 PRO C C 178.432 0.000 1 294 493 78 PRO CA C 64.085 0.000 1 295 493 78 PRO CB C 32.49 0.000 1 296 494 79 ARG H H 7.859 0.006 1 297 494 79 ARG C C 175.192 1.330 1 298 494 79 ARG CA C 53.665 0.007 1 299 494 79 ARG CB C 33.873 0.108 1 300 494 79 ARG N N 123.83 0.242 1 301 495 80 LYS H H 8.608 0.004 1 302 495 80 LYS C C 177.596 0.000 1 303 495 80 LYS CA C 56.542 0.004 1 304 495 80 LYS CB C 33.571 0.058 1 305 495 80 LYS N N 122.029 0.248 1 306 496 81 THR H H 7.895 0.003 1 307 496 81 THR C C 175.58 1.352 1 308 496 81 THR CA C 60.716 0.021 1 309 496 81 THR CB C 70.137 0.023 1 310 496 81 THR N N 114.266 0.243 1 311 497 82 LYS H H 8.515 0.005 1 312 497 82 LYS C C 175.057 0.000 1 313 497 82 LYS CA C 57.598 0.000 1 314 497 82 LYS CB C 30.339 0.000 1 315 497 82 LYS N N 120.182 0.308 1 316 498 83 GLY H H 8.075 0.005 1 317 498 83 GLY C C 176.51 0.000 1 318 498 83 GLY CA C 43.422 0.000 1 319 498 83 GLY N N 124.91 0.276 1 320 499 84 SER H H 7.976 0.006 1 321 499 84 SER C C 176.559 0.000 1 322 499 84 SER CA C 57.527 0.005 1 323 499 84 SER CB C 64.22 0.061 1 324 499 84 SER N N 117.084 0.279 1 325 500 85 GLY H H 7.942 0.001 1 326 500 85 GLY C C 174.771 1.331 1 327 500 85 GLY CA C 44.22 0.058 1 328 500 85 GLY N N 107.312 0.267 1 329 501 86 PHE H H 8.189 0.007 1 330 501 86 PHE C C 176.16 1.399 1 331 501 86 PHE CA C 57.842 0.011 1 332 501 86 PHE CB C 42.913 0.000 1 333 501 86 PHE N N 118.883 0.260 1 334 502 87 PHE H H 8.789 0.007 1 335 502 87 PHE C C 175.628 1.291 1 336 502 87 PHE CA C 56.487 0.001 1 337 502 87 PHE CB C 42.99 0.139 1 338 502 87 PHE N N 112.536 0.265 1 339 503 88 VAL H H 9.435 0.004 1 340 503 88 VAL C C 174.387 1.559 1 341 503 88 VAL CA C 60.693 0.114 1 342 503 88 VAL CB C 37.19 0.000 1 343 503 88 VAL N N 116.783 0.187 1 344 504 89 PHE H H 8.573 0.005 1 345 504 89 PHE C C 174.272 0.000 1 346 504 89 PHE CA C 57.411 0.076 1 347 504 89 PHE CB C 29.989 0.005 1 348 504 89 PHE N N 120.293 0.256 1 349 505 90 SER H H 7.554 0.005 1 350 505 90 SER C C 175.836 0.000 1 351 505 90 SER CA C 56.4 0.018 1 352 505 90 SER CB C 65.106 0.000 1 353 505 90 SER N N 118.381 0.102 1 354 506 91 ARG H H 8.974 0.003 1 355 506 91 ARG C C 173.332 0.000 1 356 506 91 ARG CA C 54.751 0.032 1 357 506 91 ARG CB C 34.211 0.015 1 358 506 91 ARG N N 129.039 0.259 1 359 507 92 LEU H H 8.673 0.006 1 360 507 92 LEU C C 173.827 0.000 1 361 507 92 LEU CA C 53.665 0.000 1 362 507 92 LEU CB C 44.46 0.000 1 363 507 92 LEU N N 130.197 0.246 1 364 508 93 GLU H H 8.555 0.006 1 365 508 93 GLU C C 177.643 1.305 1 366 508 93 GLU CA C 55.843 0.002 1 367 508 93 GLU CB C 30.81 0.047 1 368 508 93 GLU N N 127.252 0.249 1 369 509 94 VAL H H 8.682 0.004 1 370 509 94 VAL C C 174.724 0.000 1 371 509 94 VAL CA C 59.041 0.242 1 372 509 94 VAL CB C 34.673 0.030 1 373 509 94 VAL N N 117.75 0.253 1 374 510 95 THR H H 8.404 0.008 1 375 510 95 THR C C 177.89 0.000 1 376 510 95 THR CA C 59.475 0.048 1 377 510 95 THR CB C 72.184 0.046 1 378 510 95 THR N N 110.566 0.120 1 379 511 96 ARG H H 7.268 0.003 1 380 511 96 ARG C C 177.135 1.486 1 381 511 96 ARG CA C 57.085 0.016 1 382 511 96 ARG CB C 30.356 0.112 1 383 511 96 ARG N N 124.332 0.266 1 384 512 97 ALA H H 7.898 0.011 1 385 512 97 ALA C C 182.332 1.324 1 386 512 97 ALA CA C 54.447 0.001 1 387 512 97 ALA CB C 18.008 0.086 1 388 512 97 ALA N N 117.302 0.262 1 389 513 98 GLU H H 7.455 0.005 1 390 513 98 GLU C C 180.327 1.350 1 391 513 98 GLU CA C 59.39 0.015 1 392 513 98 GLU CB C 30.225 0.149 1 393 513 98 GLU N N 114.825 0.237 1 394 514 99 TRP H H 7.69 0.008 1 395 514 99 TRP C C 179.542 1.337 1 396 514 99 TRP CA C 60.226 0.000 1 397 514 99 TRP CB C 25.841 0.000 1 398 514 99 TRP N N 117.146 0.250 1 399 515 100 GLU H H 8.179 0.005 1 400 515 100 GLU C C 178.471 0.000 1 401 515 100 GLU CA C 58.734 0.037 1 402 515 100 GLU CB C 28.585 0.082 1 403 515 100 GLU N N 120.758 0.271 1 404 516 101 GLN H H 7.224 0.002 1 405 516 101 GLN C C 178.435 1.332 1 406 516 101 GLN CA C 58.649 0.000 1 407 516 101 GLN CB C 28.895 0.000 1 408 516 101 GLN N N 120.339 0.232 1 409 517 102 LYS H H 7.505 0.020 1 410 517 102 LYS C C 176.523 1.391 1 411 517 102 LYS CA C 57.501 0.027 1 412 517 102 LYS CB C 33.597 0.043 1 413 517 102 LYS N N 115.746 0.186 1 414 518 103 ASP H H 9.296 0.009 1 415 518 103 ASP C C 178.929 0.000 1 416 518 103 ASP CA C 53.11 0.012 1 417 518 103 ASP CB C 37.929 0.000 1 418 518 103 ASP N N 132.199 0.084 1 419 519 104 GLU H H 7.089 0.004 1 420 519 104 GLU C C 174.49 1.400 1 421 519 104 GLU CA C 57.805 0.010 1 422 519 104 GLU CB C 31.919 0.092 1 423 519 104 GLU N N 121.882 0.211 1 424 520 105 PHE H H 9.53 0.011 1 425 520 105 PHE C C 175.029 1.212 1 426 520 105 PHE CA C 56.497 0.005 1 427 520 105 PHE CB C 42.265 0.032 1 428 520 105 PHE N N 130.075 0.206 1 429 521 106 ILE H H 9.311 0.012 1 430 521 106 ILE C C 176.914 0.000 1 431 521 106 ILE CA C 59.635 0.017 1 432 521 106 ILE CB C 40.286 0.018 1 433 521 106 ILE N N 122.179 0.235 1 434 522 107 CYS H H 8.269 0.005 1 435 522 107 CYS C C 173.814 0.000 1 436 522 107 CYS CA C 52.796 0.017 1 437 522 107 CYS CB C 41.703 0.122 1 438 522 107 CYS N N 126.916 0.089 1 439 523 108 ARG H H 8.918 0.004 1 440 523 108 ARG C C 173.611 1.296 1 441 523 108 ARG CA C 53.908 0.012 1 442 523 108 ARG CB C 34.833 0.151 1 443 523 108 ARG N N 128.688 0.245 1 444 524 109 ALA H H 9.007 0.002 1 445 524 109 ALA C C 176.779 1.373 1 446 524 109 ALA CA C 49.494 0.178 1 447 524 109 ALA CB C 21.636 0.116 1 448 524 109 ALA N N 127.447 0.255 1 449 525 110 VAL H H 8.557 0.005 1 450 525 110 VAL C C 176.995 0.000 1 451 525 110 VAL CA C 61.163 0.000 1 452 525 110 VAL CB C 32.288 0.000 1 453 525 110 VAL N N 122.584 0.256 1 454 526 111 HIS H H 9.184 0.004 1 455 526 111 HIS C C 177.684 0.000 1 456 526 111 HIS CA C 56.327 0.009 1 457 526 111 HIS CB C 30.452 0.037 1 458 526 111 HIS N N 114.469 0.089 1 459 527 112 GLU H H 8.254 0.010 1 460 527 112 GLU C C 179.86 0.000 1 461 527 112 GLU CA C 55.139 0.027 1 462 527 112 GLU CB C 30.523 0.000 1 463 527 112 GLU N N 121.844 0.259 1 464 528 113 ALA H H 8.222 0.007 1 465 528 113 ALA C C 179.952 0.000 1 466 528 113 ALA CA C 52.109 0.091 1 467 528 113 ALA CB C 19.261 0.070 1 468 528 113 ALA N N 123.025 0.195 1 469 529 114 ALA H H 7.493 0.003 1 470 529 114 ALA C C 176.795 1.266 1 471 529 114 ALA CA C 51.526 0.026 1 472 529 114 ALA CB C 16.405 0.000 1 473 529 114 ALA N N 121.49 0.236 1 474 530 115 SER H H 8.058 0.003 1 475 530 115 SER C C 175.915 0.000 1 476 530 115 SER CA C 55.946 0.000 1 477 530 115 SER CB C 64.104 0.000 1 478 530 115 SER N N 117.107 0.257 1 479 531 116 PRO C C 175.235 0.000 1 480 531 116 PRO CA C 59.904 0.000 1 481 532 117 SER H H 7.691 0.010 1 482 532 117 SER C C 174.86 0.000 1 483 532 117 SER CA C 57.011 0.063 1 484 532 117 SER CB C 65.043 0.003 1 485 532 117 SER N N 118.952 0.049 1 486 533 118 GLN H H 8.404 0.005 1 487 533 118 GLN C C 175.522 0.000 1 488 533 118 GLN CA C 55.351 0.000 1 489 533 118 GLN CB C 29.381 0.000 1 490 533 118 GLN N N 124.805 0.225 1 491 534 119 THR C C 176.754 0.000 1 492 534 119 THR CA C 57.047 0.000 1 493 534 119 THR CB C 65.759 0.000 1 494 535 120 VAL H H 9.063 0.006 1 495 535 120 VAL C C 173.485 0.000 1 496 535 120 VAL CA C 61.314 0.000 1 497 535 120 VAL CB C 34.904 0.000 1 498 535 120 VAL N N 123.677 0.137 1 499 536 121 GLN H H 8.75 0.006 1 500 536 121 GLN C C 175.701 1.300 1 501 536 121 GLN CA C 53.203 0.027 1 502 536 121 GLN CB C 32.775 0.025 1 503 536 121 GLN N N 121.419 0.242 1 504 537 122 ARG H H 8.564 0.004 1 505 537 122 ARG C C 174.3 1.338 1 506 537 122 ARG CA C 53.914 0.034 1 507 537 122 ARG CB C 34.652 0.077 1 508 537 122 ARG N N 120.289 0.225 1 509 538 123 ALA H H 8.493 0.003 1 510 538 123 ALA C C 178.111 1.342 1 511 538 123 ALA CA C 50.375 0.032 1 512 538 123 ALA CB C 21.56 0.080 1 513 538 123 ALA N N 126.492 0.257 1 514 539 124 VAL H H 9.375 0.004 1 515 539 124 VAL C C 173.17 1.341 1 516 539 124 VAL CA C 60.282 0.026 1 517 539 124 VAL CB C 35.619 0.049 1 518 539 124 VAL N N 121.058 0.233 1 519 540 125 SER H H 7.981 0.005 1 520 540 125 SER C C 173.775 1.378 1 521 540 125 SER CA C 57.122 0.003 1 522 540 125 SER CB C 65.888 0.000 1 523 540 125 SER N N 121.77 0.216 1 524 541 126 VAL H H 11.917 0.004 1 525 541 126 VAL CA C 65.273 0.000 1 526 541 126 VAL CB C 28.55 0.000 1 527 541 126 VAL N N 126.941 0.011 1 528 542 127 ASN H H 9.586 0.003 1 529 542 127 ASN C C 172.928 0.000 1 530 542 127 ASN CA C 51.105 0.000 1 531 542 127 ASN CB C 38.593 0.000 1 532 542 127 ASN N N 118.792 0.396 1 533 543 128 PRO C C 180.336 0.000 1 534 543 128 PRO CA C 63.427 0.000 1 535 543 128 PRO CB C 32.265 0.000 1 536 544 129 GLY H H 8.482 0.001 1 537 544 129 GLY C C 174.546 1.358 1 538 544 129 GLY CA C 45.256 0.053 1 539 544 129 GLY N N 109.585 0.261 1 540 545 130 LYS H H 7.776 0.004 1 541 545 130 LYS C C 181.509 0.000 1 542 545 130 LYS CA C 57.43 0.000 1 543 545 130 LYS CB C 33.588 0.000 1 544 545 130 LYS N N 125.819 0.223 1 stop_ save_