data_18581 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of gp78 CUE domain ; _BMRB_accession_number 18581 _BMRB_flat_file_name bmr18581.str _Entry_type original _Submission_date 2012-07-09 _Accession_date 2012-07-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, 15N assignments of gp78 CUE domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Shan . . 2 Chen Yinghua . . 3 Huang Tao . . 4 Tarasov Sergey G. . 5 King Aaren . . 6 Li Jess . . 7 Weissman Allan M. . 8 Byrd Robert A. . 9 Das Ranabir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 "13C chemical shifts" 231 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-19 update BMRB 'update entry citation' 2012-11-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18582 'gp78CUE bound to ubiquitin' 18583 'gp78CUE/K48-Ub2 complex' 18584 'gp78CUE/K48-Ub2 complex' stop_ save_ ############################# # Citation for this entry # ############################# save_Solution_structure_of_gp78CUE_domain _Saveframe_category entry_citation _Citation_full . _Citation_title 'Promiscuous interactions of gp78 E3 ligase CUE domain with polyubiquitin chains.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23123110 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Shan . . 2 Chen Yinghua . . 3 Li Jess . . 4 Huang Tao . . 5 Tarasov Sergey . . 6 King Aaren . . 7 Weissman Allan M. . 8 Byrd 'R. Andrew' . . 9 Das Ranabir . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 20 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2138 _Page_last 2150 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'gp78 CUE domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'gp78 CUE domain' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5966.808 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; SNSQLNAMAHQIQEMFPQVP YHLVLQDLQLTRSVEITTDN ILEGRIQVPFPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . SER 2 . ASN 3 455 SER 4 456 GLN 5 457 LEU 6 458 ASN 7 459 ALA 8 460 MET 9 461 ALA 10 462 HIS 11 463 GLN 12 464 ILE 13 465 GLN 14 466 GLU 15 467 MET 16 468 PHE 17 469 PRO 18 470 GLN 19 471 VAL 20 472 PRO 21 473 TYR 22 474 HIS 23 475 LEU 24 476 VAL 25 477 LEU 26 478 GLN 27 479 ASP 28 480 LEU 29 481 GLN 30 482 LEU 31 483 THR 32 484 ARG 33 485 SER 34 486 VAL 35 487 GLU 36 488 ILE 37 489 THR 38 490 THR 39 491 ASP 40 492 ASN 41 493 ILE 42 494 LEU 43 495 GLU 44 496 GLY 45 497 ARG 46 498 ILE 47 499 GLN 48 500 VAL 49 501 PRO 50 502 PHE 51 503 PRO 52 504 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2EJS "Solution Structure Of Ruh-076, A Human Cue Domain" 96.15 58 100.00 100.00 3.34e-27 PDB 2LVN "Structure Of The Gp78 Cue Domain" 100.00 52 100.00 100.00 2.03e-28 PDB 2LVO "Structure Of The Gp78cue Domain Bound To Monubiquitin" 100.00 52 100.00 100.00 2.03e-28 PDB 2LVP "Gp78cue Domain Bound To The Distal Ubiquitin Of K48-Linked Diubiquitin" 100.00 52 100.00 100.00 2.03e-28 PDB 2LVQ "Gp78cue Domain Bound To The Proximal Ubiquitin Of K48-Linked Diubiquitin" 100.00 52 100.00 100.00 2.03e-28 PDB 4G3O "Crystal Structure Of The Cue Domain Of The E3 Ubiquitin Ligase Amfr (Gp78)" 84.62 58 97.73 97.73 1.16e-21 DBJ BAE01277 "unnamed protein product [Macaca fascicularis]" 100.00 552 100.00 100.00 4.09e-26 DBJ BAE34049 "unnamed protein product [Mus musculus]" 100.00 643 98.08 100.00 1.77e-25 DBJ BAE41974 "unnamed protein product [Mus musculus]" 100.00 639 98.08 100.00 1.76e-25 DBJ BAK63135 "autocrine motility factor receptor, isoform 2 [Pan troglodytes]" 100.00 548 100.00 100.00 4.25e-26 GB AAD56721 "autocrine motility factor receptor [Mus musculus]" 100.00 643 98.08 100.00 1.62e-25 GB AAD56722 "autocrine motility factor receptor [Homo sapiens]" 100.00 643 100.00 100.00 1.02e-25 GB AAH03256 "Amfr protein, partial [Mus musculus]" 100.00 244 98.08 100.00 5.12e-27 GB AAH17043 "AMFR protein, partial [Homo sapiens]" 100.00 292 100.00 100.00 5.87e-27 GB AAH34538 "Autocrine motility factor receptor [Mus musculus]" 100.00 639 98.08 100.00 1.76e-25 REF NP_001039439 "E3 ubiquitin-protein ligase AMFR [Bos taurus]" 100.00 645 100.00 100.00 9.66e-26 REF NP_001135 "E3 ubiquitin-protein ligase AMFR [Homo sapiens]" 100.00 643 100.00 100.00 9.50e-26 REF NP_001267243 "E3 ubiquitin-protein ligase AMFR [Pan troglodytes]" 100.00 548 100.00 100.00 4.25e-26 REF NP_035917 "E3 ubiquitin-protein ligase AMFR [Mus musculus]" 100.00 639 98.08 100.00 1.76e-25 REF XP_001091030 "PREDICTED: autocrine motility factor receptor, isoform 2 [Macaca mulatta]" 100.00 552 100.00 100.00 3.93e-26 SP Q9R049 "RecName: Full=E3 ubiquitin-protein ligase AMFR; AltName: Full=Autocrine motility factor receptor; Short=AMF receptor" 100.00 643 98.08 100.00 1.77e-25 SP Q9UKV5 "RecName: Full=E3 ubiquitin-protein ligase AMFR; AltName: Full=Autocrine motility factor receptor; Short=AMF receptor; AltName: " 100.00 643 100.00 100.00 9.50e-26 TPG DAA20037 "TPA: autocrine motility factor receptor [Bos taurus]" 100.00 590 100.00 100.00 9.60e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 50 mM Tris pH 7.2 50mM NaCl ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model INOVA _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HNCACB' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'gp78 CUE domain' _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 1 455 3 SER HA H 4.296 0.05 . 2 455 3 SER HB2 H 3.871 0.05 . 3 455 3 SER HB3 H 3.871 0.05 . 4 455 3 SER C C 176.128 0.5 . 5 455 3 SER CA C 59.944 0.5 . 6 455 3 SER CB C 62.659 0.5 . 7 456 4 GLN H H 8.410 0.05 . 8 456 4 GLN HA H 4.229 0.05 . 9 456 4 GLN HB2 H 2.137 0.05 . 10 456 4 GLN HB3 H 2.137 0.05 . 11 456 4 GLN HG2 H 2.368 0.05 . 12 456 4 GLN HG3 H 2.368 0.05 . 13 456 4 GLN HE21 H 6.818 0.05 . 14 456 4 GLN HE22 H 7.458 0.05 . 15 456 4 GLN C C 177.738 0.5 . 16 456 4 GLN CA C 58.097 0.5 . 17 456 4 GLN CB C 28.282 0.5 . 18 456 4 GLN CG C 34.058 0.5 . 19 456 4 GLN N N 123.385 0.3 . 20 456 4 GLN NE2 N 111.019 0.3 . 21 457 5 LEU H H 8.076 0.05 . 22 457 5 LEU HA H 4.060 0.05 . 23 457 5 LEU HB2 H 1.678 0.05 . 24 457 5 LEU HB3 H 1.372 0.05 . 25 457 5 LEU HG H 1.625 0.05 . 26 457 5 LEU HD1 H 0.794 0.05 . 27 457 5 LEU HD2 H 0.721 0.05 . 28 457 5 LEU C C 178.399 0.5 . 29 457 5 LEU CA C 57.942 0.5 . 30 457 5 LEU CB C 41.506 0.5 . 31 457 5 LEU CG C 27.218 0.5 . 32 457 5 LEU CD1 C 25.170 0.5 . 33 457 5 LEU CD2 C 23.616 0.5 . 34 457 5 LEU N N 120.385 0.3 . 35 458 6 ASN H H 8.065 0.05 . 36 458 6 ASN HA H 4.288 0.05 . 37 458 6 ASN HB2 H 2.797 0.05 . 38 458 6 ASN HB3 H 2.797 0.05 . 39 458 6 ASN C C 177.740 0.5 . 40 458 6 ASN CA C 56.395 0.5 . 41 458 6 ASN CB C 37.955 0.5 . 42 458 6 ASN N N 116.259 0.3 . 43 459 7 ALA H H 7.794 0.05 . 44 459 7 ALA HA H 4.257 0.05 . 45 459 7 ALA HB H 1.511 0.05 . 46 459 7 ALA C C 181.142 0.5 . 47 459 7 ALA CA C 55.566 0.5 . 48 459 7 ALA CB C 17.877 0.5 . 49 459 7 ALA N N 123.646 0.3 . 50 460 8 MET H H 8.017 0.05 . 51 460 8 MET HA H 4.044 0.05 . 52 460 8 MET HB2 H 2.468 0.05 . 53 460 8 MET HB3 H 2.468 0.05 . 54 460 8 MET HG2 H 2.802 0.05 . 55 460 8 MET HG3 H 2.802 0.05 . 56 460 8 MET HE H 1.958 0.05 . 57 460 8 MET C C 177.641 0.5 . 58 460 8 MET CA C 59.205 0.5 . 59 460 8 MET CB C 34.458 0.5 . 60 460 8 MET CG C 32.645 0.5 . 61 460 8 MET CE C 16.486 0.5 . 62 460 8 MET N N 119.285 0.3 . 63 461 9 ALA H H 8.380 0.05 . 64 461 9 ALA HA H 3.722 0.05 . 65 461 9 ALA HB H 1.147 0.05 . 66 461 9 ALA C C 179.526 0.5 . 67 461 9 ALA CA C 55.138 0.5 . 68 461 9 ALA CB C 17.534 0.5 . 69 461 9 ALA N N 121.432 0.3 . 70 462 10 HIS H H 8.175 0.05 . 71 462 10 HIS HA H 4.404 0.05 . 72 462 10 HIS HB2 H 3.297 0.05 . 73 462 10 HIS HB3 H 3.297 0.05 . 74 462 10 HIS HD2 H 7.106 0.05 . 75 462 10 HIS HE1 H 7.787 0.05 . 76 462 10 HIS C C 176.734 0.5 . 77 462 10 HIS CA C 60.274 0.5 . 78 462 10 HIS CB C 29.385 0.5 . 79 462 10 HIS CD2 C 121.226 0.5 . 80 462 10 HIS CE1 C 137.481 0.5 . 81 462 10 HIS N N 117.343 0.3 . 82 463 11 GLN H H 7.744 0.05 . 83 463 11 GLN HA H 4.044 0.05 . 84 463 11 GLN HB2 H 2.302 0.05 . 85 463 11 GLN HB3 H 2.302 0.05 . 86 463 11 GLN HG2 H 2.495 0.05 . 87 463 11 GLN HG3 H 2.495 0.05 . 88 463 11 GLN HE21 H 6.853 0.05 . 89 463 11 GLN HE22 H 7.662 0.05 . 90 463 11 GLN C C 179.065 0.5 . 91 463 11 GLN CA C 59.205 0.5 . 92 463 11 GLN CB C 28.440 0.5 . 93 463 11 GLN CG C 33.913 0.5 . 94 463 11 GLN N N 119.628 0.3 . 95 463 11 GLN NE2 N 111.695 0.3 . 96 464 12 ILE H H 7.872 0.05 . 97 464 12 ILE HA H 3.787 0.05 . 98 464 12 ILE HB H 1.898 0.05 . 99 464 12 ILE HG12 H 0.903 0.05 . 100 464 12 ILE HG13 H 1.181 0.05 . 101 464 12 ILE HG2 H 1.646 0.05 . 102 464 12 ILE HD1 H 0.848 0.05 . 103 464 12 ILE C C 177.740 0.5 . 104 464 12 ILE CA C 64.380 0.5 . 105 464 12 ILE CB C 37.339 0.5 . 106 464 12 ILE CG1 C 28.287 0.5 . 107 464 12 ILE CG2 C 19.050 0.5 . 108 464 12 ILE CD1 C 13.738 0.5 . 109 464 12 ILE N N 119.253 0.3 . 110 465 13 GLN H H 8.553 0.05 . 111 465 13 GLN HA H 3.921 0.05 . 112 465 13 GLN HB2 H 2.302 0.05 . 113 465 13 GLN HB3 H 2.021 0.05 . 114 465 13 GLN HG2 H 2.511 0.05 . 115 465 13 GLN HG3 H 2.511 0.05 . 116 465 13 GLN HE21 H 6.853 0.05 . 117 465 13 GLN HE22 H 7.454 0.05 . 118 465 13 GLN C C 177.191 0.5 . 119 465 13 GLN CA C 58.783 0.5 . 120 465 13 GLN CB C 28.440 0.5 . 121 465 13 GLN CG C 34.540 0.5 . 122 465 13 GLN N N 120.605 0.3 . 123 465 13 GLN NE2 N 112.009 0.3 . 124 466 14 GLU H H 7.591 0.05 . 125 466 14 GLU HA H 3.822 0.05 . 126 466 14 GLU HB2 H 1.924 0.05 . 127 466 14 GLU HB3 H 2.004 0.05 . 128 466 14 GLU HG2 H 2.297 0.05 . 129 466 14 GLU HG3 H 2.114 0.05 . 130 466 14 GLU C C 178.269 0.5 . 131 466 14 GLU CA C 58.640 0.5 . 132 466 14 GLU CB C 29.583 0.5 . 133 466 14 GLU CG C 36.785 0.5 . 134 466 14 GLU N N 115.249 0.3 . 135 467 15 MET H H 7.108 0.05 . 136 467 15 MET HA H 3.966 0.05 . 137 467 15 MET HB2 H 1.957 0.05 . 138 467 15 MET HB3 H 1.426 0.05 . 139 467 15 MET HG2 H 2.368 0.05 . 140 467 15 MET HG3 H 1.951 0.05 . 141 467 15 MET HE H 1.562 0.05 . 142 467 15 MET C C 175.684 0.5 . 143 467 15 MET CA C 57.142 0.5 . 144 467 15 MET CB C 34.128 0.5 . 145 467 15 MET CG C 31.777 0.5 . 146 467 15 MET CE C 17.729 0.5 . 147 467 15 MET N N 116.395 0.3 . 148 468 16 PHE H H 8.013 0.05 . 149 468 16 PHE HA H 5.006 0.05 . 150 468 16 PHE HB2 H 2.961 0.05 . 151 468 16 PHE HB3 H 2.763 0.05 . 152 468 16 PHE HD1 H 7.291 0.05 . 153 468 16 PHE HD2 H 7.291 0.05 . 154 468 16 PHE HE1 H 7.258 0.05 . 155 468 16 PHE HE2 H 7.258 0.05 . 156 468 16 PHE HZ H 7.242 0.05 . 157 468 16 PHE C C 177.991 0.5 . 158 468 16 PHE CA C 54.842 0.5 . 159 468 16 PHE CB C 39.224 0.5 . 160 468 16 PHE CD1 C 131.819 0.5 . 161 468 16 PHE CD2 C 131.819 0.5 . 162 468 16 PHE CE1 C 129.731 0.5 . 163 468 16 PHE CE2 C 129.731 0.5 . 164 468 16 PHE CZ C 131.798 0.5 . 165 468 16 PHE N N 116.963 0.3 . 166 469 17 PRO HA H 4.550 0.05 . 167 469 17 PRO HB2 H 1.937 0.05 . 168 469 17 PRO HB3 H 2.310 0.05 . 169 469 17 PRO HD2 H 3.546 0.05 . 170 469 17 PRO HD3 H 3.225 0.05 . 171 469 17 PRO C C 177.991 0.5 . 172 469 17 PRO CA C 64.672 0.5 . 173 469 17 PRO CB C 31.698 0.5 . 174 469 17 PRO CG C 27.083 0.5 . 175 469 17 PRO CD C 49.975 0.5 . 176 470 18 GLN H H 9.008 0.05 . 177 470 18 GLN HA H 4.288 0.05 . 178 470 18 GLN HB2 H 2.064 0.05 . 179 470 18 GLN HB3 H 2.064 0.05 . 180 470 18 GLN HG2 H 2.495 0.05 . 181 470 18 GLN HG3 H 2.296 0.05 . 182 470 18 GLN HE21 H 6.884 0.05 . 183 470 18 GLN HE22 H 7.627 0.05 . 184 470 18 GLN C C 176.176 0.5 . 185 470 18 GLN CA C 56.395 0.5 . 186 470 18 GLN CB C 27.953 0.5 . 187 470 18 GLN CG C 33.913 0.5 . 188 470 18 GLN N N 116.710 0.3 . 189 470 18 GLN NE2 N 111.462 0.3 . 190 471 19 VAL H H 7.794 0.05 . 191 471 19 VAL HA H 4.163 0.05 . 192 471 19 VAL HB H 2.000 0.05 . 193 471 19 VAL HG1 H 0.732 0.05 . 194 471 19 VAL HG2 H 0.857 0.05 . 195 471 19 VAL CA C 59.856 0.5 . 196 471 19 VAL CB C 31.904 0.5 . 197 471 19 VAL CG1 C 21.696 0.5 . 198 471 19 VAL CG2 C 21.269 0.5 . 199 471 19 VAL N N 123.646 0.3 . 200 472 20 PRO HA H 4.350 0.05 . 201 472 20 PRO HB2 H 1.945 0.05 . 202 472 20 PRO HB3 H 1.945 0.05 . 203 472 20 PRO HG2 H 1.569 0.05 . 204 472 20 PRO HG3 H 1.569 0.05 . 205 472 20 PRO HD2 H 4.143 0.05 . 206 472 20 PRO HD3 H 3.387 0.05 . 207 472 20 PRO C C 177.616 0.5 . 208 472 20 PRO CA C 63.024 0.5 . 209 472 20 PRO CB C 32.696 0.5 . 210 472 20 PRO CG C 27.575 0.5 . 211 472 20 PRO CD C 51.089 0.5 . 212 473 21 TYR H H 8.869 0.05 . 213 473 21 TYR HA H 3.716 0.05 . 214 473 21 TYR HB2 H 3.109 0.05 . 215 473 21 TYR HB3 H 2.925 0.05 . 216 473 21 TYR HD1 H 6.807 0.05 . 217 473 21 TYR HD2 H 6.807 0.05 . 218 473 21 TYR HE1 H 6.377 0.05 . 219 473 21 TYR HE2 H 6.377 0.05 . 220 473 21 TYR C C 176.954 0.5 . 221 473 21 TYR CA C 62.552 0.5 . 222 473 21 TYR CB C 38.861 0.5 . 223 473 21 TYR CD1 C 132.688 0.5 . 224 473 21 TYR CD2 C 132.688 0.5 . 225 473 21 TYR CE1 C 117.881 0.5 . 226 473 21 TYR CE2 C 117.881 0.5 . 227 473 21 TYR N N 126.248 0.3 . 228 474 22 HIS H H 8.683 0.05 . 229 474 22 HIS HA H 4.044 0.05 . 230 474 22 HIS HB2 H 3.115 0.05 . 231 474 22 HIS HB3 H 3.115 0.05 . 232 474 22 HIS HD2 H 6.933 0.05 . 233 474 22 HIS HE1 H 7.720 0.05 . 234 474 22 HIS C C 177.602 0.5 . 235 474 22 HIS CA C 59.205 0.5 . 236 474 22 HIS CB C 29.168 0.5 . 237 474 22 HIS CD2 C 118.987 0.5 . 238 474 22 HIS CE1 C 138.996 0.5 . 239 474 22 HIS N N 113.562 0.3 . 240 475 23 LEU H H 6.542 0.05 . 241 475 23 LEU HA H 3.945 0.05 . 242 475 23 LEU HB2 H 1.507 0.05 . 243 475 23 LEU HB3 H 1.122 0.05 . 244 475 23 LEU HG H 0.750 0.05 . 245 475 23 LEU HD1 H 0.692 0.05 . 246 475 23 LEU HD2 H 0.759 0.05 . 247 475 23 LEU C C 179.521 0.5 . 248 475 23 LEU CA C 56.665 0.5 . 249 475 23 LEU CB C 41.257 0.5 . 250 475 23 LEU CG C 26.504 0.5 . 251 475 23 LEU CD1 C 22.098 0.5 . 252 475 23 LEU CD2 C 25.297 0.5 . 253 475 23 LEU N N 119.401 0.3 . 254 476 24 VAL H H 7.182 0.05 . 255 476 24 VAL HA H 3.157 0.05 . 256 476 24 VAL HB H 1.930 0.05 . 257 476 24 VAL HG1 H 0.764 0.05 . 258 476 24 VAL HG2 H 0.815 0.05 . 259 476 24 VAL C C 177.081 0.5 . 260 476 24 VAL CA C 66.861 0.5 . 261 476 24 VAL CB C 31.904 0.5 . 262 476 24 VAL CG1 C 22.666 0.5 . 263 476 24 VAL CG2 C 22.120 0.5 . 264 476 24 VAL N N 121.166 0.3 . 265 477 25 LEU H H 8.054 0.05 . 266 477 25 LEU HA H 3.651 0.05 . 267 477 25 LEU HB2 H 1.372 0.05 . 268 477 25 LEU HB3 H 0.854 0.05 . 269 477 25 LEU HG H 1.306 0.05 . 270 477 25 LEU HD1 H 0.795 0.05 . 271 477 25 LEU HD2 H 0.699 0.05 . 272 477 25 LEU C C 178.115 0.5 . 273 477 25 LEU CA C 57.911 0.5 . 274 477 25 LEU CB C 41.541 0.5 . 275 477 25 LEU CG C 26.648 0.5 . 276 477 25 LEU CD1 C 24.855 0.5 . 277 477 25 LEU CD2 C 23.486 0.5 . 278 477 25 LEU N N 118.919 0.3 . 279 478 26 GLN H H 7.525 0.05 . 280 478 26 GLN HA H 3.853 0.05 . 281 478 26 GLN HB2 H 2.034 0.05 . 282 478 26 GLN HB3 H 2.034 0.05 . 283 478 26 GLN HG2 H 2.296 0.05 . 284 478 26 GLN HG3 H 2.296 0.05 . 285 478 26 GLN HE21 H 6.745 0.05 . 286 478 26 GLN HE22 H 7.402 0.05 . 287 478 26 GLN C C 178.203 0.5 . 288 478 26 GLN CA C 58.842 0.5 . 289 478 26 GLN CB C 28.894 0.5 . 290 478 26 GLN CG C 34.053 0.5 . 291 478 26 GLN N N 115.648 0.3 . 292 478 26 GLN NE2 N 110.715 0.3 . 293 479 27 ASP H H 7.378 0.05 . 294 479 27 ASP HA H 4.426 0.05 . 295 479 27 ASP HB2 H 2.529 0.05 . 296 479 27 ASP HB3 H 2.453 0.05 . 297 479 27 ASP C C 178.533 0.5 . 298 479 27 ASP CA C 58.388 0.5 . 299 479 27 ASP CB C 43.200 0.5 . 300 479 27 ASP N N 119.287 0.3 . 301 480 28 LEU H H 8.391 0.05 . 302 480 28 LEU HA H 4.288 0.05 . 303 480 28 LEU HB2 H 1.223 0.05 . 304 480 28 LEU HB3 H 1.775 0.05 . 305 480 28 LEU HG H 0.651 0.05 . 306 480 28 LEU HD1 H 0.652 0.05 . 307 480 28 LEU HD2 H 0.681 0.05 . 308 480 28 LEU C C 180.062 0.5 . 309 480 28 LEU CA C 56.395 0.5 . 310 480 28 LEU CB C 43.292 0.5 . 311 480 28 LEU CG C 26.589 0.5 . 312 480 28 LEU CD1 C 26.528 0.5 . 313 480 28 LEU CD2 C 23.823 0.5 . 314 480 28 LEU N N 119.364 0.3 . 315 481 29 GLN H H 8.013 0.05 . 316 481 29 GLN HA H 3.793 0.05 . 317 481 29 GLN HG2 H 2.495 0.05 . 318 481 29 GLN HG3 H 2.296 0.05 . 319 481 29 GLN HE21 H 6.742 0.05 . 320 481 29 GLN HE22 H 7.047 0.05 . 321 481 29 GLN C C 177.384 0.5 . 322 481 29 GLN CA C 58.640 0.5 . 323 481 29 GLN CG C 33.913 0.5 . 324 481 29 GLN N N 116.963 0.3 . 325 481 29 GLN NE2 N 110.170 0.3 . 326 482 30 LEU H H 7.219 0.05 . 327 482 30 LEU HA H 4.288 0.05 . 328 482 30 LEU HB2 H 1.965 0.05 . 329 482 30 LEU HB3 H 1.579 0.05 . 330 482 30 LEU HG H 1.662 0.05 . 331 482 30 LEU HD1 H 0.876 0.05 . 332 482 30 LEU HD2 H 0.797 0.05 . 333 482 30 LEU C C 179.073 0.5 . 334 482 30 LEU CA C 56.395 0.5 . 335 482 30 LEU CB C 42.378 0.5 . 336 482 30 LEU CG C 26.805 0.5 . 337 482 30 LEU CD1 C 24.881 0.5 . 338 482 30 LEU CD2 C 22.987 0.5 . 339 482 30 LEU N N 117.374 0.3 . 340 483 31 THR H H 8.867 0.05 . 341 483 31 THR HA H 3.903 0.05 . 342 483 31 THR HB H 4.095 0.05 . 343 483 31 THR HG2 H 1.213 0.05 . 344 483 31 THR C C 175.360 0.5 . 345 483 31 THR CA C 63.125 0.5 . 346 483 31 THR CB C 69.738 0.5 . 347 483 31 THR CG2 C 21.991 0.5 . 348 483 31 THR N N 110.969 0.3 . 349 484 32 ARG H H 8.971 0.05 . 350 484 32 ARG HA H 3.583 0.05 . 351 484 32 ARG HB2 H 1.934 0.05 . 352 484 32 ARG HB3 H 1.934 0.05 . 353 484 32 ARG HG2 H 1.425 0.05 . 354 484 32 ARG HG3 H 1.509 0.05 . 355 484 32 ARG HD2 H 3.187 0.05 . 356 484 32 ARG HD3 H 3.187 0.05 . 357 484 32 ARG C C 175.526 0.5 . 358 484 32 ARG CA C 56.056 0.5 . 359 484 32 ARG CB C 27.295 0.5 . 360 484 32 ARG CG C 27.218 0.5 . 361 484 32 ARG CD C 42.966 0.5 . 362 484 32 ARG N N 117.708 0.3 . 363 485 33 SER H H 7.971 0.05 . 364 485 33 SER HA H 4.739 0.05 . 365 485 33 SER HB2 H 3.787 0.05 . 366 485 33 SER HB3 H 3.298 0.05 . 367 485 33 SER C C 174.306 0.5 . 368 485 33 SER CA C 56.313 0.5 . 369 485 33 SER CB C 64.380 0.5 . 370 485 33 SER N N 111.144 0.3 . 371 486 34 VAL H H 8.973 0.05 . 372 486 34 VAL HA H 3.498 0.05 . 373 486 34 VAL HB H 1.930 0.05 . 374 486 34 VAL HG1 H 1.064 0.05 . 375 486 34 VAL HG2 H 0.830 0.05 . 376 486 34 VAL C C 178.550 0.5 . 377 486 34 VAL CA C 66.214 0.5 . 378 486 34 VAL CB C 31.904 0.5 . 379 486 34 VAL CG1 C 22.590 0.5 . 380 486 34 VAL CG2 C 20.663 0.5 . 381 486 34 VAL N N 130.478 0.3 . 382 487 35 GLU H H 8.835 0.05 . 383 487 35 GLU HA H 3.874 0.05 . 384 487 35 GLU HB2 H 1.924 0.05 . 385 487 35 GLU HB3 H 1.924 0.05 . 386 487 35 GLU HG2 H 2.297 0.05 . 387 487 35 GLU HG3 H 2.297 0.05 . 388 487 35 GLU C C 178.556 0.5 . 389 487 35 GLU CA C 60.820 0.5 . 390 487 35 GLU CB C 29.583 0.5 . 391 487 35 GLU CG C 36.785 0.5 . 392 487 35 GLU N N 123.403 0.3 . 393 488 36 ILE H H 7.842 0.05 . 394 488 36 ILE HA H 4.128 0.05 . 395 488 36 ILE HB H 1.556 0.05 . 396 488 36 ILE HG12 H 1.146 0.05 . 397 488 36 ILE HG13 H 1.146 0.05 . 398 488 36 ILE HG2 H 0.937 0.05 . 399 488 36 ILE HD1 H 0.832 0.05 . 400 488 36 ILE C C 178.629 0.5 . 401 488 36 ILE CA C 64.200 0.5 . 402 488 36 ILE CB C 38.499 0.5 . 403 488 36 ILE CG1 C 28.33 0.5 . 404 488 36 ILE CG2 C 17.729 0.5 . 405 488 36 ILE CD1 C 11.933 0.5 . 406 488 36 ILE N N 119.851 0.3 . 407 489 37 THR H H 8.139 0.05 . 408 489 37 THR HA H 4.192 0.05 . 409 489 37 THR HB H 3.877 0.05 . 410 489 37 THR HG2 H 0.888 0.05 . 411 489 37 THR C C 176.011 0.5 . 412 489 37 THR CA C 68.233 0.5 . 413 489 37 THR CB C 68.880 0.5 . 414 489 37 THR CG2 C 18.900 0.5 . 415 489 37 THR N N 118.037 0.3 . 416 490 38 THR H H 8.320 0.05 . 417 490 38 THR HA H 3.589 0.05 . 418 490 38 THR HB H 4.353 0.05 . 419 490 38 THR HG2 H 1.315 0.05 . 420 490 38 THR C C 175.245 0.5 . 421 490 38 THR CA C 68.808 0.5 . 422 490 38 THR CB C 67.975 0.5 . 423 490 38 THR CG2 C 20.798 0.5 . 424 490 38 THR N N 117.782 0.3 . 425 491 39 ASP H H 7.506 0.05 . 426 491 39 ASP HA H 4.365 0.05 . 427 491 39 ASP HB2 H 2.708 0.05 . 428 491 39 ASP HB3 H 2.559 0.05 . 429 491 39 ASP C C 177.345 0.5 . 430 491 39 ASP CA C 58.101 0.5 . 431 491 39 ASP CB C 40.605 0.5 . 432 491 39 ASP N N 122.320 0.3 . 433 492 40 ASN H H 8.365 0.05 . 434 492 40 ASN HA H 4.200 0.05 . 435 492 40 ASN HB2 H 3.187 0.05 . 436 492 40 ASN HB3 H 2.528 0.05 . 437 492 40 ASN HD21 H 9.603 0.05 . 438 492 40 ASN HD22 H 6.422 0.05 . 439 492 40 ASN C C 177.809 0.5 . 440 492 40 ASN CA C 55.179 0.5 . 441 492 40 ASN CB C 36.729 0.5 . 442 492 40 ASN N N 117.655 0.3 . 443 492 40 ASN ND2 N 116.410 0.3 . 444 493 41 ILE H H 7.934 0.05 . 445 493 41 ILE HA H 3.495 0.05 . 446 493 41 ILE HB H 1.431 0.05 . 447 493 41 ILE HG12 H 0.424 0.05 . 448 493 41 ILE HG13 H 0.424 0.05 . 449 493 41 ILE HG2 H 0.038 0.05 . 450 493 41 ILE HD1 H 0.424 0.05 . 451 493 41 ILE C C 179.814 0.5 . 452 493 41 ILE CA C 65.314 0.5 . 453 493 41 ILE CB C 38.243 0.5 . 454 493 41 ILE CG1 C 30.157 0.5 . 455 493 41 ILE CG2 C 16.479 0.5 . 456 493 41 ILE CD1 C 14.858 0.5 . 457 493 41 ILE N N 121.485 0.3 . 458 494 42 LEU H H 8.557 0.05 . 459 494 42 LEU HA H 3.877 0.05 . 460 494 42 LEU HB2 H 1.965 0.05 . 461 494 42 LEU HB3 H 1.463 0.05 . 462 494 42 LEU HG H 0.951 0.05 . 463 494 42 LEU HD1 H 0.959 0.05 . 464 494 42 LEU HD2 H 0.996 0.05 . 465 494 42 LEU C C 179.379 0.5 . 466 494 42 LEU CA C 58.176 0.5 . 467 494 42 LEU CB C 42.378 0.5 . 468 494 42 LEU CG C 25.748 0.5 . 469 494 42 LEU CD1 C 25.622 0.5 . 470 494 42 LEU CD2 C 22.937 0.5 . 471 494 42 LEU N N 123.021 0.3 . 472 495 43 GLU H H 8.395 0.05 . 473 495 43 GLU HA H 4.237 0.05 . 474 495 43 GLU HB2 H 1.774 0.05 . 475 495 43 GLU HB3 H 1.875 0.05 . 476 495 43 GLU HG2 H 2.205 0.05 . 477 495 43 GLU HG3 H 2.362 0.05 . 478 495 43 GLU C C 176.931 0.5 . 479 495 43 GLU CA C 54.966 0.5 . 480 495 43 GLU CB C 29.825 0.5 . 481 495 43 GLU CG C 36.573 0.5 . 482 495 43 GLU N N 114.619 0.3 . 483 496 44 GLY H H 7.645 0.05 . 484 496 44 GLY HA2 H 3.931 0.05 . 485 496 44 GLY HA3 H 3.841 0.05 . 486 496 44 GLY C C 175.230 0.5 . 487 496 44 GLY CA C 46.524 0.5 . 488 496 44 GLY N N 107.387 0.3 . 489 497 45 ARG H H 8.238 0.05 . 490 497 45 ARG HA H 4.099 0.05 . 491 497 45 ARG HB2 H 1.774 0.05 . 492 497 45 ARG HB3 H 1.774 0.05 . 493 497 45 ARG HG2 H 1.412 0.05 . 494 497 45 ARG HG3 H 1.412 0.05 . 495 497 45 ARG HD2 H 3.124 0.05 . 496 497 45 ARG HD3 H 3.124 0.05 . 497 497 45 ARG C C 176.887 0.5 . 498 497 45 ARG CA C 57.709 0.5 . 499 497 45 ARG CB C 29.825 0.5 . 500 497 45 ARG CG C 29.604 0.5 . 501 497 45 ARG CD C 43.002 0.5 . 502 497 45 ARG N N 117.278 0.3 . 503 498 46 ILE H H 7.126 0.05 . 504 498 46 ILE HA H 4.025 0.05 . 505 498 46 ILE HB H 1.431 0.05 . 506 498 46 ILE HG12 H 1.154 0.05 . 507 498 46 ILE HG13 H 1.154 0.05 . 508 498 46 ILE HG2 H 0.832 0.05 . 509 498 46 ILE HD1 H 0.583 0.05 . 510 498 46 ILE C C 174.577 0.5 . 511 498 46 ILE CA C 60.485 0.5 . 512 498 46 ILE CB C 38.243 0.5 . 513 498 46 ILE CG1 C 27.223 0.5 . 514 498 46 ILE CG2 C 17.479 0.5 . 515 498 46 ILE CD1 C 12.219 0.5 . 516 498 46 ILE N N 118.354 0.3 . 517 499 47 GLN H H 8.257 0.05 . 518 499 47 GLN HA H 4.200 0.05 . 519 499 47 GLN HB2 H 1.924 0.05 . 520 499 47 GLN HB3 H 1.874 0.05 . 521 499 47 GLN HG2 H 2.156 0.05 . 522 499 47 GLN HG3 H 2.156 0.05 . 523 499 47 GLN HE21 H 6.778 0.05 . 524 499 47 GLN HE22 H 7.478 0.05 . 525 499 47 GLN C C 174.797 0.5 . 526 499 47 GLN CA C 55.179 0.5 . 527 499 47 GLN CB C 29.583 0.5 . 528 499 47 GLN CG C 33.779 0.5 . 529 499 47 GLN N N 125.219 0.3 . 530 499 47 GLN NE2 N 112.485 0.3 . 531 500 48 VAL H H 8.172 0.05 . 532 500 48 VAL HA H 4.181 0.05 . 533 500 48 VAL HB H 1.999 0.05 . 534 500 48 VAL HG1 H 0.796 0.05 . 535 500 48 VAL HG2 H 0.833 0.05 . 536 500 48 VAL CA C 59.913 0.5 . 537 500 48 VAL CB C 32.184 0.5 . 538 500 48 VAL CG1 C 22.475 0.5 . 539 500 48 VAL CG2 C 20.705 0.5 . 540 500 48 VAL N N 123.037 0.3 . 541 501 49 PRO HA H 4.310 0.05 . 542 501 49 PRO HB2 H 2.124 0.05 . 543 501 49 PRO HB3 H 2.124 0.05 . 544 501 49 PRO HG2 H 1.860 0.05 . 545 501 49 PRO HG3 H 1.860 0.05 . 546 501 49 PRO HD2 H 3.730 0.05 . 547 501 49 PRO HD3 H 3.567 0.05 . 548 501 49 PRO C C 176.070 0.5 . 549 501 49 PRO CA C 63.024 0.5 . 550 501 49 PRO CB C 31.733 0.5 . 551 501 49 PRO CG C 27.080 0.5 . 552 501 49 PRO CD C 50.612 0.5 . 553 502 50 PHE H H 8.113 0.05 . 554 502 50 PHE HA H 4.797 0.05 . 555 502 50 PHE HB2 H 3.109 0.05 . 556 502 50 PHE HB3 H 2.925 0.05 . 557 502 50 PHE HD1 H 7.286 0.05 . 558 502 50 PHE HD2 H 7.286 0.05 . 559 502 50 PHE HE1 H 7.273 0.05 . 560 502 50 PHE HE2 H 7.273 0.05 . 561 502 50 PHE HZ H 7.146 0.05 . 562 502 50 PHE C C 176.178 0.5 . 563 502 50 PHE CA C 55.344 0.5 . 564 502 50 PHE CB C 38.861 0.5 . 565 502 50 PHE CD1 C 133.062 0.5 . 566 502 50 PHE CD2 C 133.062 0.5 . 567 502 50 PHE CE1 C 130.675 0.5 . 568 502 50 PHE CE2 C 130.675 0.5 . 569 502 50 PHE CZ C 129.046 0.5 . 570 502 50 PHE N N 121.530 0.3 . 571 503 51 PRO HA H 4.421 0.05 . 572 503 51 PRO HB2 H 2.199 0.05 . 573 503 51 PRO HB3 H 2.199 0.05 . 574 503 51 PRO HG2 H 1.984 0.05 . 575 503 51 PRO HG3 H 1.984 0.05 . 576 503 51 PRO HD2 H 3.706 0.05 . 577 503 51 PRO HD3 H 3.408 0.05 . 578 503 51 PRO C C 176.178 0.5 . 579 503 51 PRO CA C 63.457 0.5 . 580 503 51 PRO CB C 31.749 0.5 . 581 503 51 PRO CG C 27.082 0.5 . 582 503 51 PRO CD C 50.663 0.5 . 583 504 52 THR H H 7.744 0.05 . 584 504 52 THR HA H 4.114 0.05 . 585 504 52 THR HB H 4.208 0.05 . 586 504 52 THR HG2 H 1.160 0.05 . 587 504 52 THR CA C 63.051 0.5 . 588 504 52 THR CB C 70.907 0.5 . 589 504 52 THR CG2 C 22.091 0.5 . 590 504 52 THR N N 119.628 0.3 . stop_ save_