data_31177 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31177 _Entry.Title ; Covalent Complex Between Parkin Catalytic (Rcat) Domain and Ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-06 _Entry.Accession_date 2024-06-06 _Entry.Last_release_date 2024-06-24 _Entry.Original_release_date 2024-06-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Connelly E. M. . . 31177 2 A. Rintala-Dempsey A. C. . . 31177 3 M. Gundogdu M. . . . 31177 4 E. Freeman E. A. . . 31177 5 J. Koszela J. . . . 31177 6 J. Aguirre J. D. . . 31177 7 G. Zhu G. . . . 31177 8 O. Kamarainen O. . . . 31177 9 R. Tadayon R. . . . 31177 10 H. Walden H. . . . 31177 11 G. Shaw G. S. . . 31177 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Covalent complex E3 ligase Thioether Haddock' . 31177 LIGASE . 31177 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 31177 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 31177 '15N chemical shifts' 117 31177 '1H chemical shifts' 117 31177 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-08-02 . original BMRB . 31177 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9C5E 'BMRB Entry Tracking System' 31177 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31177 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39078678 _Citation.DOI 10.1073/pnas.2403114121 _Citation.Full_citation . _Citation.Title ; Capturing the catalytic intermediates of parkin ubiquitination ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 121 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e2403114121 _Citation.Page_last e2403114121 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. Connelly E. M. . . 31177 1 2 A. Rintala-Dempsey A. C. . . 31177 1 3 M. Gundogdu M. . . . 31177 1 4 E. Freeman E. A. . . 31177 1 5 J. Koszela J. . . . 31177 1 6 J. Aguirre J. D. . . 31177 1 7 G. Zhu G. . . . 31177 1 8 O. Kamarainen O. . . . 31177 1 9 R. Tadayon R. . . . 31177 1 10 H. Walden H. . . . 31177 1 11 G. Shaw G. S. . . 31177 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31177 _Assembly.ID 1 _Assembly.Name 'E3 ubiquitin-protein ligase parkin (E.C.2.3.2.31), Ubiquitin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31177 1 2 unit_2 2 $entity_2 B B no . . . . . . 31177 1 3 unit_3 3 $entity_ZN C A no . . . . . . 31177 1 4 unit_4 3 $entity_ZN D A no . . . . . . 31177 1 5 unit_5 4 $entity_4LJ E B no . . . . . . 31177 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31177 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TVDPNRAAEARWDEASNVTI KVSTKPCPKCRTPTERDGGC MHMVCTRAGCGFEWCWVCQT EWTRDCMGAHWFG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.2.31 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8280.427 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 410 THR . 31177 1 2 411 VAL . 31177 1 3 412 ASP . 31177 1 4 413 PRO . 31177 1 5 414 ASN . 31177 1 6 415 ARG . 31177 1 7 416 ALA . 31177 1 8 417 ALA . 31177 1 9 418 GLU . 31177 1 10 419 ALA . 31177 1 11 420 ARG . 31177 1 12 421 TRP . 31177 1 13 422 ASP . 31177 1 14 423 GLU . 31177 1 15 424 ALA . 31177 1 16 425 SER . 31177 1 17 426 ASN . 31177 1 18 427 VAL . 31177 1 19 428 THR . 31177 1 20 429 ILE . 31177 1 21 430 LYS . 31177 1 22 431 VAL . 31177 1 23 432 SER . 31177 1 24 433 THR . 31177 1 25 434 LYS . 31177 1 26 435 PRO . 31177 1 27 436 CYS . 31177 1 28 437 PRO . 31177 1 29 438 LYS . 31177 1 30 439 CYS . 31177 1 31 440 ARG . 31177 1 32 441 THR . 31177 1 33 442 PRO . 31177 1 34 443 THR . 31177 1 35 444 GLU . 31177 1 36 445 ARG . 31177 1 37 446 ASP . 31177 1 38 447 GLY . 31177 1 39 448 GLY . 31177 1 40 449 CYS . 31177 1 41 450 MET . 31177 1 42 451 HIS . 31177 1 43 452 MET . 31177 1 44 453 VAL . 31177 1 45 454 CYS . 31177 1 46 455 THR . 31177 1 47 456 ARG . 31177 1 48 457 ALA . 31177 1 49 458 GLY . 31177 1 50 459 CYS . 31177 1 51 460 GLY . 31177 1 52 461 PHE . 31177 1 53 462 GLU . 31177 1 54 463 TRP . 31177 1 55 464 CYS . 31177 1 56 465 TRP . 31177 1 57 466 VAL . 31177 1 58 467 CYS . 31177 1 59 468 GLN . 31177 1 60 469 THR . 31177 1 61 470 GLU . 31177 1 62 471 TRP . 31177 1 63 472 THR . 31177 1 64 473 ARG . 31177 1 65 474 ASP . 31177 1 66 475 CYS . 31177 1 67 476 MET . 31177 1 68 477 GLY . 31177 1 69 478 ALA . 31177 1 70 479 HIS . 31177 1 71 480 TRP . 31177 1 72 481 PHE . 31177 1 73 482 GLY . 31177 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 31177 1 . VAL 2 2 31177 1 . ASP 3 3 31177 1 . PRO 4 4 31177 1 . ASN 5 5 31177 1 . ARG 6 6 31177 1 . ALA 7 7 31177 1 . ALA 8 8 31177 1 . GLU 9 9 31177 1 . ALA 10 10 31177 1 . ARG 11 11 31177 1 . TRP 12 12 31177 1 . ASP 13 13 31177 1 . GLU 14 14 31177 1 . ALA 15 15 31177 1 . SER 16 16 31177 1 . ASN 17 17 31177 1 . VAL 18 18 31177 1 . THR 19 19 31177 1 . ILE 20 20 31177 1 . LYS 21 21 31177 1 . VAL 22 22 31177 1 . SER 23 23 31177 1 . THR 24 24 31177 1 . LYS 25 25 31177 1 . PRO 26 26 31177 1 . CYS 27 27 31177 1 . PRO 28 28 31177 1 . LYS 29 29 31177 1 . CYS 30 30 31177 1 . ARG 31 31 31177 1 . THR 32 32 31177 1 . PRO 33 33 31177 1 . THR 34 34 31177 1 . GLU 35 35 31177 1 . ARG 36 36 31177 1 . ASP 37 37 31177 1 . GLY 38 38 31177 1 . GLY 39 39 31177 1 . CYS 40 40 31177 1 . MET 41 41 31177 1 . HIS 42 42 31177 1 . MET 43 43 31177 1 . VAL 44 44 31177 1 . CYS 45 45 31177 1 . THR 46 46 31177 1 . ARG 47 47 31177 1 . ALA 48 48 31177 1 . GLY 49 49 31177 1 . CYS 50 50 31177 1 . GLY 51 51 31177 1 . PHE 52 52 31177 1 . GLU 53 53 31177 1 . TRP 54 54 31177 1 . CYS 55 55 31177 1 . TRP 56 56 31177 1 . VAL 57 57 31177 1 . CYS 58 58 31177 1 . GLN 59 59 31177 1 . THR 60 60 31177 1 . GLU 61 61 31177 1 . TRP 62 62 31177 1 . THR 63 63 31177 1 . ARG 64 64 31177 1 . ASP 65 65 31177 1 . CYS 66 66 31177 1 . MET 67 67 31177 1 . GLY 68 68 31177 1 . ALA 69 69 31177 1 . HIS 70 70 31177 1 . TRP 71 71 31177 1 . PHE 72 72 31177 1 . GLY 73 73 31177 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31177 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8519.778 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 31177 2 2 . GLN . 31177 2 3 . ILE . 31177 2 4 . PHE . 31177 2 5 . VAL . 31177 2 6 . LYS . 31177 2 7 . THR . 31177 2 8 . LEU . 31177 2 9 . THR . 31177 2 10 . GLY . 31177 2 11 . LYS . 31177 2 12 . THR . 31177 2 13 . ILE . 31177 2 14 . THR . 31177 2 15 . LEU . 31177 2 16 . GLU . 31177 2 17 . VAL . 31177 2 18 . GLU . 31177 2 19 . PRO . 31177 2 20 . SER . 31177 2 21 . ASP . 31177 2 22 . THR . 31177 2 23 . ILE . 31177 2 24 . GLU . 31177 2 25 . ASN . 31177 2 26 . VAL . 31177 2 27 . LYS . 31177 2 28 . ALA . 31177 2 29 . LYS . 31177 2 30 . ILE . 31177 2 31 . GLN . 31177 2 32 . ASP . 31177 2 33 . LYS . 31177 2 34 . GLU . 31177 2 35 . GLY . 31177 2 36 . ILE . 31177 2 37 . PRO . 31177 2 38 . PRO . 31177 2 39 . ASP . 31177 2 40 . GLN . 31177 2 41 . GLN . 31177 2 42 . ARG . 31177 2 43 . LEU . 31177 2 44 . ILE . 31177 2 45 . PHE . 31177 2 46 . ALA . 31177 2 47 . GLY . 31177 2 48 . LYS . 31177 2 49 . GLN . 31177 2 50 . LEU . 31177 2 51 . GLU . 31177 2 52 . ASP . 31177 2 53 . GLY . 31177 2 54 . ARG . 31177 2 55 . THR . 31177 2 56 . LEU . 31177 2 57 . SER . 31177 2 58 . ASP . 31177 2 59 . TYR . 31177 2 60 . ASN . 31177 2 61 . ILE . 31177 2 62 . GLN . 31177 2 63 . LYS . 31177 2 64 . GLU . 31177 2 65 . SER . 31177 2 66 . THR . 31177 2 67 . LEU . 31177 2 68 . HIS . 31177 2 69 . LEU . 31177 2 70 . VAL . 31177 2 71 . LEU . 31177 2 72 . ARG . 31177 2 73 . LEU . 31177 2 74 . ARG . 31177 2 75 . GLY . 31177 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 31177 2 . GLN 2 2 31177 2 . ILE 3 3 31177 2 . PHE 4 4 31177 2 . VAL 5 5 31177 2 . LYS 6 6 31177 2 . THR 7 7 31177 2 . LEU 8 8 31177 2 . THR 9 9 31177 2 . GLY 10 10 31177 2 . LYS 11 11 31177 2 . THR 12 12 31177 2 . ILE 13 13 31177 2 . THR 14 14 31177 2 . LEU 15 15 31177 2 . GLU 16 16 31177 2 . VAL 17 17 31177 2 . GLU 18 18 31177 2 . PRO 19 19 31177 2 . SER 20 20 31177 2 . ASP 21 21 31177 2 . THR 22 22 31177 2 . ILE 23 23 31177 2 . GLU 24 24 31177 2 . ASN 25 25 31177 2 . VAL 26 26 31177 2 . LYS 27 27 31177 2 . ALA 28 28 31177 2 . LYS 29 29 31177 2 . ILE 30 30 31177 2 . GLN 31 31 31177 2 . ASP 32 32 31177 2 . LYS 33 33 31177 2 . GLU 34 34 31177 2 . GLY 35 35 31177 2 . ILE 36 36 31177 2 . PRO 37 37 31177 2 . PRO 38 38 31177 2 . ASP 39 39 31177 2 . GLN 40 40 31177 2 . GLN 41 41 31177 2 . ARG 42 42 31177 2 . LEU 43 43 31177 2 . ILE 44 44 31177 2 . PHE 45 45 31177 2 . ALA 46 46 31177 2 . GLY 47 47 31177 2 . LYS 48 48 31177 2 . GLN 49 49 31177 2 . LEU 50 50 31177 2 . GLU 51 51 31177 2 . ASP 52 52 31177 2 . GLY 53 53 31177 2 . ARG 54 54 31177 2 . THR 55 55 31177 2 . LEU 56 56 31177 2 . SER 57 57 31177 2 . ASP 58 58 31177 2 . TYR 59 59 31177 2 . ASN 60 60 31177 2 . ILE 61 61 31177 2 . GLN 62 62 31177 2 . LYS 63 63 31177 2 . GLU 64 64 31177 2 . SER 65 65 31177 2 . THR 66 66 31177 2 . LEU 67 67 31177 2 . HIS 68 68 31177 2 . LEU 69 69 31177 2 . VAL 70 70 31177 2 . LEU 71 71 31177 2 . ARG 72 72 31177 2 . LEU 73 73 31177 2 . ARG 74 74 31177 2 . GLY 75 75 31177 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 31177 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 31177 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 31177 3 ZN 'Three letter code' 31177 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 31177 3 stop_ save_ save_entity_4LJ _Entity.Sf_category entity _Entity.Sf_framecode entity_4LJ _Entity.Entry_ID 31177 _Entity.ID 4 _Entity.BMRB_code 4LJ _Entity.Name entity_4LJ _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 4LJ _Entity.Nonpolymer_comp_label $chem_comp_4LJ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 138.006 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '1.7.6 3-bromanylpropan-1-amine' BMRB 31177 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '1.7.6 3-bromanylpropan-1-amine' BMRB 31177 4 4LJ 'Three letter code' 31177 4 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 4LJ $chem_comp_4LJ 31177 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31177 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . 'park, parkin, CG10523' . 31177 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . UBB . 31177 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31177 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 31177 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 31177 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4LJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4LJ _Chem_comp.Entry_ID 31177 _Chem_comp.ID 4LJ _Chem_comp.Provenance PDB _Chem_comp.Name '1.7.6 3-bromanylpropan-1-amine' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4LJ _Chem_comp.PDB_code 4LJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4LJ _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 5 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 Br N' _Chem_comp.Formula_weight 138.006 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4Z91 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CN)CBr SMILES 'OpenEye OEToolkits' 1.7.6 31177 4LJ C(CN)CBr SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31177 4LJ InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2 InChI InChI 1.03 31177 4LJ NCCCBr SMILES CACTVS 3.385 31177 4LJ NCCCBr SMILES_CANONICAL CACTVS 3.385 31177 4LJ ZTGQZSKPSJUEBU-UHFFFAOYSA-N InChIKey InChI 1.03 31177 4LJ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-bromanylpropan-1-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31177 4LJ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID BR BR BR BR . BR . . N 0 . . . 0 N N . . . . -6.705 . 13.693 . 53.283 . -1.518 0.101 -0.002 1 . 31177 4LJ C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . -8.183 . 14.297 . 56.140 . 0.221 -0.814 0.030 2 . 31177 4LJ C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -8.183 . 15.837 . 56.140 . 1.344 0.223 -0.023 3 . 31177 4LJ C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . -8.953 . 17.171 . 56.140 . 2.698 -0.489 0.002 4 . 31177 4LJ N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -8.573 . 18.591 . 56.140 . 3.777 0.508 -0.049 5 . 31177 4LJ H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -9.205 . 13.891 . 56.161 . 0.308 -1.397 0.947 6 . 31177 4LJ H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -7.610 . 13.891 . 56.987 . 0.299 -1.478 -0.831 7 . 31177 4LJ H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -7.570 . 16.001 . 57.038 . 1.257 0.806 -0.940 8 . 31177 4LJ H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -7.570 . 16.001 . 55.242 . 1.267 0.887 0.838 9 . 31177 4LJ H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -9.583 . 17.088 . 55.242 . 2.785 -1.072 0.919 10 . 31177 4LJ H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -9.583 . 17.088 . 57.038 . 2.776 -1.152 -0.859 11 . 31177 4LJ H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -9.397 . 19.157 . 56.140 . 3.689 1.174 0.703 12 . 31177 4LJ H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -8.031 . 18.791 . 56.956 . 4.682 0.062 -0.034 13 . 31177 4LJ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING BR C1 N N 1 . 31177 4LJ 2 . SING C1 C2 N N 2 . 31177 4LJ 3 . SING C2 C3 N N 3 . 31177 4LJ 4 . SING C3 N1 N N 4 . 31177 4LJ 5 . SING C1 H1 N N 5 . 31177 4LJ 6 . SING C1 H2 N N 6 . 31177 4LJ 7 . SING C2 H3 N N 7 . 31177 4LJ 8 . SING C2 H4 N N 8 . 31177 4LJ 9 . SING C3 H5 N N 9 . 31177 4LJ 10 . SING C3 H6 N N 10 . 31177 4LJ 11 . SING N1 H7 N N 11 . 31177 4LJ 12 . SING N1 H8 N N 12 . 31177 4LJ stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 31177 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 31177 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 31177 ZN [Zn++] SMILES CACTVS 3.341 31177 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 31177 ZN [Zn+2] SMILES ACDLabs 10.04 31177 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 31177 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31177 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 31177 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31177 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31177 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31177 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-13C; U-15N] Rcat domain from Parkin, 300 uM Ubiquitin G75-C3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rcat domain from Parkin' '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 31177 1 2 'Ubiquitin G75-C3' 'natural abundance' . . 2 $entity_2 . . 300 . . uM . . . . 31177 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31177 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31177 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM [U-13C; U-15N] Rcat domain from Parkin, 800 uM Ubiquitin G75-C3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rcat domain from Parkin' '[U-13C; U-15N]' . . 1 $entity_1 . . 800 . . uM . . . . 31177 2 2 'Ubiquitin G75-C3' 'natural abundance' . . 2 $entity_2 . . 800 . . uM . . . . 31177 2 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31177 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31177 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-13C; U-15N] Ubiquitin G75-C3, 300 uM Rcat domain from Parkin, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rcat domain from Parkin' 'natural abundance' . . 1 $entity_1 . . 300 . . uM . . . . 31177 3 2 'Ubiquitin G75-C3' '[U-13C; U-15N]' . . 2 $entity_2 . . 300 . . uM . . . . 31177 3 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31177 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31177 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-13C; U-15N] Rcat domain from Parkin, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rcat domain from Parkin' '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 31177 4 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31177 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31177 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM [U-13C; U-15N] Ubiquitin G75-C3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ubiquitin G75-C3' '[U-13C; U-15N]' . . 2 $entity_2 . . 500 . . uM . . . . 31177 5 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31177 5 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31177 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 31177 1 pH 7.0 . pH 31177 1 pressure 1 . atm 31177 1 temperature 298 . K 31177 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31177 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson and Blevins' . . 31177 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31177 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31177 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31177 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31177 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31177 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 31177 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31177 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31177 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31177 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31177 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31177 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31177 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 31177 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31177 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 3 '3D HNCACB' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 8 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 11 '3D HNCA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 13 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31177 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31177 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31177 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31177 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31177 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31177 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 31177 1 2 '3D CBCA(CO)NH' . . . 31177 1 3 '3D HNCACB' . . . 31177 1 4 '3D CBCA(CO)NH' . . . 31177 1 5 '2D 1H-15N HSQC' . . . 31177 1 6 '2D 1H-15N HSQC' . . . 31177 1 7 '3D HNCACB' . . . 31177 1 8 '3D HNCA' . . . 31177 1 9 '2D 1H-15N HSQC' . . . 31177 1 10 '2D 1H-15N HSQC' . . . 31177 1 11 '3D HNCA' . . . 31177 1 12 '2D 1H-13C HSQC' . . . 31177 1 13 '2D 1H-13C HSQC' . . . 31177 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 VAL CA C 13 62.1042 0.0000 . 1 . . . . A 411 VAL CA . 31177 1 2 . 1 . 1 3 3 ASP H H 1 8.5316 0.0000 . 1 . . . . A 412 ASP H . 31177 1 3 . 1 . 1 3 3 ASP CA C 13 51.9199 0.0000 . 1 . . . . A 412 ASP CA . 31177 1 4 . 1 . 1 3 3 ASP N N 15 126.5359 0.0000 . 1 . . . . A 412 ASP N . 31177 1 5 . 1 . 1 4 4 PRO CA C 13 63.9186 0.0000 . 1 . . . . A 413 PRO CA . 31177 1 6 . 1 . 1 4 4 PRO CB C 13 31.2086 0.0000 . 1 . . . . A 413 PRO CB . 31177 1 7 . 1 . 1 5 5 ASN H H 1 8.5038 0.0000 . 1 . . . . A 414 ASN H . 31177 1 8 . 1 . 1 5 5 ASN CA C 13 53.9681 0.0000 . 1 . . . . A 414 ASN CA . 31177 1 9 . 1 . 1 5 5 ASN CB C 13 37.6397 0.0000 . 1 . . . . A 414 ASN CB . 31177 1 10 . 1 . 1 5 5 ASN N N 15 117.2551 0.0000 . 1 . . . . A 414 ASN N . 31177 1 11 . 1 . 1 6 6 ARG H H 1 7.8761 0.0000 . 1 . . . . A 415 ARG H . 31177 1 12 . 1 . 1 6 6 ARG CA C 13 56.4997 0.0000 . 1 . . . . A 415 ARG CA . 31177 1 13 . 1 . 1 6 6 ARG CB C 13 29.5964 0.0000 . 1 . . . . A 415 ARG CB . 31177 1 14 . 1 . 1 6 6 ARG N N 15 120.8663 0.0000 . 1 . . . . A 415 ARG N . 31177 1 15 . 1 . 1 7 7 ALA H H 1 8.1669 0.0000 . 1 . . . . A 416 ALA H . 31177 1 16 . 1 . 1 7 7 ALA CA C 13 53.3015 0.0000 . 1 . . . . A 416 ALA CA . 31177 1 17 . 1 . 1 7 7 ALA CB C 13 18.0410 0.0000 . 1 . . . . A 416 ALA CB . 31177 1 18 . 1 . 1 7 7 ALA N N 15 124.6472 0.0000 . 1 . . . . A 416 ALA N . 31177 1 19 . 1 . 1 8 8 ALA H H 1 8.1594 0.0000 . 1 . . . . A 417 ALA H . 31177 1 20 . 1 . 1 8 8 ALA CA C 13 53.1899 0.0000 . 1 . . . . A 417 ALA CA . 31177 1 21 . 1 . 1 8 8 ALA CB C 13 18.1298 0.0000 . 1 . . . . A 417 ALA CB . 31177 1 22 . 1 . 1 8 8 ALA N N 15 122.5732 0.0000 . 1 . . . . A 417 ALA N . 31177 1 23 . 1 . 1 9 9 GLU H H 1 8.1554 0.0000 . 1 . . . . A 418 GLU H . 31177 1 24 . 1 . 1 9 9 GLU CA C 13 56.9317 0.0000 . 1 . . . . A 418 GLU CA . 31177 1 25 . 1 . 1 9 9 GLU CB C 13 29.2736 0.0000 . 1 . . . . A 418 GLU CB . 31177 1 26 . 1 . 1 9 9 GLU N N 15 119.0486 0.0000 . 1 . . . . A 418 GLU N . 31177 1 27 . 1 . 1 10 10 ALA H H 1 8.1989 0.0000 . 1 . . . . A 419 ALA H . 31177 1 28 . 1 . 1 10 10 ALA CA C 13 53.0586 0.0000 . 1 . . . . A 419 ALA CA . 31177 1 29 . 1 . 1 10 10 ALA CB C 13 19.3067 0.0000 . 1 . . . . A 419 ALA CB . 31177 1 30 . 1 . 1 10 10 ALA N N 15 124.9307 0.0000 . 1 . . . . A 419 ALA N . 31177 1 31 . 1 . 1 11 11 ARG H H 1 8.1013 0.0000 . 1 . . . . A 420 ARG H . 31177 1 32 . 1 . 1 11 11 ARG CA C 13 55.1394 0.0000 . 1 . . . . A 420 ARG CA . 31177 1 33 . 1 . 1 11 11 ARG CB C 13 29.9412 0.0000 . 1 . . . . A 420 ARG CB . 31177 1 34 . 1 . 1 11 11 ARG N N 15 119.8699 0.0000 . 1 . . . . A 420 ARG N . 31177 1 35 . 1 . 1 12 12 TRP H H 1 8.1563 0.0000 . 1 . . . . A 421 TRP H . 31177 1 36 . 1 . 1 12 12 TRP CA C 13 57.7214 0.0000 . 1 . . . . A 421 TRP CA . 31177 1 37 . 1 . 1 12 12 TRP CB C 13 28.4673 0.0000 . 1 . . . . A 421 TRP CB . 31177 1 38 . 1 . 1 12 12 TRP N N 15 122.0962 0.0000 . 1 . . . . A 421 TRP N . 31177 1 39 . 1 . 1 13 13 ASP H H 1 8.1855 0.0000 . 1 . . . . A 422 ASP H . 31177 1 40 . 1 . 1 13 13 ASP CA C 13 54.8626 0.0000 . 1 . . . . A 422 ASP CA . 31177 1 41 . 1 . 1 13 13 ASP CB C 13 39.7316 0.0000 . 1 . . . . A 422 ASP CB . 31177 1 42 . 1 . 1 13 13 ASP N N 15 121.7060 0.0000 . 1 . . . . A 422 ASP N . 31177 1 43 . 1 . 1 14 14 GLU H H 1 8.1290 0.0000 . 1 . . . . A 423 GLU H . 31177 1 44 . 1 . 1 14 14 GLU CA C 13 57.6876 0.0000 . 1 . . . . A 423 GLU CA . 31177 1 45 . 1 . 1 14 14 GLU CB C 13 29.0757 0.0000 . 1 . . . . A 423 GLU CB . 31177 1 46 . 1 . 1 14 14 GLU N N 15 121.8075 0.0000 . 1 . . . . A 423 GLU N . 31177 1 47 . 1 . 1 15 15 ALA H H 1 8.1569 0.0000 . 1 . . . . A 424 ALA H . 31177 1 48 . 1 . 1 15 15 ALA CA C 13 53.1887 0.0000 . 1 . . . . A 424 ALA CA . 31177 1 49 . 1 . 1 15 15 ALA CB C 13 18.0177 0.0000 . 1 . . . . A 424 ALA CB . 31177 1 50 . 1 . 1 15 15 ALA N N 15 123.8425 0.0000 . 1 . . . . A 424 ALA N . 31177 1 51 . 1 . 1 16 16 SER H H 1 8.0605 0.0000 . 1 . . . . A 425 SER H . 31177 1 52 . 1 . 1 16 16 SER CA C 13 58.7074 0.0000 . 1 . . . . A 425 SER CA . 31177 1 53 . 1 . 1 16 16 SER CB C 13 62.7047 0.0000 . 1 . . . . A 425 SER CB . 31177 1 54 . 1 . 1 16 16 SER N N 15 113.8987 0.0000 . 1 . . . . A 425 SER N . 31177 1 55 . 1 . 1 17 17 ASN H H 1 8.2586 0.0000 . 1 . . . . A 426 ASN H . 31177 1 56 . 1 . 1 17 17 ASN CA C 13 53.5344 0.0000 . 1 . . . . A 426 ASN CA . 31177 1 57 . 1 . 1 17 17 ASN CB C 13 37.7532 0.0000 . 1 . . . . A 426 ASN CB . 31177 1 58 . 1 . 1 17 17 ASN N N 15 120.4936 0.0000 . 1 . . . . A 426 ASN N . 31177 1 59 . 1 . 1 18 18 VAL H H 1 7.9551 0.0000 . 1 . . . . A 427 VAL H . 31177 1 60 . 1 . 1 18 18 VAL CA C 13 62.5656 0.0000 . 1 . . . . A 427 VAL CA . 31177 1 61 . 1 . 1 18 18 VAL CB C 13 31.7844 0.0000 . 1 . . . . A 427 VAL CB . 31177 1 62 . 1 . 1 18 18 VAL N N 15 119.4545 0.0000 . 1 . . . . A 427 VAL N . 31177 1 63 . 1 . 1 19 19 THR H H 1 8.2234 0.0000 . 1 . . . . A 428 THR H . 31177 1 64 . 1 . 1 19 19 THR CA C 13 62.2551 0.0000 . 1 . . . . A 428 THR CA . 31177 1 65 . 1 . 1 19 19 THR CB C 13 68.8290 0.0000 . 1 . . . . A 428 THR CB . 31177 1 66 . 1 . 1 19 19 THR N N 15 118.1989 0.0000 . 1 . . . . A 428 THR N . 31177 1 67 . 1 . 1 20 20 ILE H H 1 8.1390 0.0000 . 1 . . . . A 429 ILE H . 31177 1 68 . 1 . 1 20 20 ILE CA C 13 61.0835 0.0000 . 1 . . . . A 429 ILE CA . 31177 1 69 . 1 . 1 20 20 ILE CB C 13 37.6432 0.0000 . 1 . . . . A 429 ILE CB . 31177 1 70 . 1 . 1 20 20 ILE N N 15 123.9943 0.0000 . 1 . . . . A 429 ILE N . 31177 1 71 . 1 . 1 21 21 LYS H H 1 8.4018 0.0000 . 1 . . . . A 430 LYS H . 31177 1 72 . 1 . 1 21 21 LYS CA C 13 56.1193 0.0000 . 1 . . . . A 430 LYS CA . 31177 1 73 . 1 . 1 21 21 LYS CB C 13 32.4479 0.0000 . 1 . . . . A 430 LYS CB . 31177 1 74 . 1 . 1 21 21 LYS N N 15 126.1829 0.0000 . 1 . . . . A 430 LYS N . 31177 1 75 . 1 . 1 22 22 VAL H H 1 8.2812 0.0000 . 1 . . . . A 431 VAL H . 31177 1 76 . 1 . 1 22 22 VAL CA C 13 62.2874 0.0000 . 1 . . . . A 431 VAL CA . 31177 1 77 . 1 . 1 22 22 VAL CB C 13 33.2392 0.0000 . 1 . . . . A 431 VAL CB . 31177 1 78 . 1 . 1 22 22 VAL N N 15 121.7534 0.0000 . 1 . . . . A 431 VAL N . 31177 1 79 . 1 . 1 23 23 SER CA C 13 57.7211 0.0000 . 1 . . . . A 432 SER CA . 31177 1 80 . 1 . 1 23 23 SER CB C 13 63.3278 0.0000 . 1 . . . . A 432 SER CB . 31177 1 81 . 1 . 1 24 24 THR H H 1 7.9332 0.0000 . 1 . . . . A 433 THR H . 31177 1 82 . 1 . 1 24 24 THR CA C 13 60.6039 0.0000 . 1 . . . . A 433 THR CA . 31177 1 83 . 1 . 1 24 24 THR CB C 13 71.2238 0.0000 . 1 . . . . A 433 THR CB . 31177 1 84 . 1 . 1 24 24 THR N N 15 114.3298 0.0000 . 1 . . . . A 433 THR N . 31177 1 85 . 1 . 1 25 25 LYS H H 1 8.8920 0.0000 . 1 . . . . A 434 LYS H . 31177 1 86 . 1 . 1 25 25 LYS CA C 13 54.5322 0.0000 . 1 . . . . A 434 LYS CA . 31177 1 87 . 1 . 1 25 25 LYS CB C 13 37.0751 0.0000 . 1 . . . . A 434 LYS CB . 31177 1 88 . 1 . 1 25 25 LYS N N 15 122.0197 0.0000 . 1 . . . . A 434 LYS N . 31177 1 89 . 1 . 1 26 26 PRO CA C 13 60.2590 0.0000 . 1 . . . . A 435 PRO CA . 31177 1 90 . 1 . 1 26 26 PRO CB C 13 30.0868 0.0000 . 1 . . . . A 435 PRO CB . 31177 1 91 . 1 . 1 27 27 CYS H H 1 7.7529 0.0000 . 1 . . . . A 436 CYS H . 31177 1 92 . 1 . 1 27 27 CYS CA C 13 54.7302 0.0000 . 1 . . . . A 436 CYS CA . 31177 1 93 . 1 . 1 27 27 CYS CB C 13 31.6587 0.0000 . 1 . . . . A 436 CYS CB . 31177 1 94 . 1 . 1 27 27 CYS N N 15 125.0419 0.0000 . 1 . . . . A 436 CYS N . 31177 1 95 . 1 . 1 28 28 PRO CA C 13 64.1266 0.0000 . 1 . . . . A 437 PRO CA . 31177 1 96 . 1 . 1 28 28 PRO CB C 13 31.4594 0.0000 . 1 . . . . A 437 PRO CB . 31177 1 97 . 1 . 1 29 29 LYS H H 1 8.3205 0.0000 . 1 . . . . A 438 LYS H . 31177 1 98 . 1 . 1 29 29 LYS CA C 13 57.8276 0.0000 . 1 . . . . A 438 LYS CA . 31177 1 99 . 1 . 1 29 29 LYS CB C 13 32.0663 0.0000 . 1 . . . . A 438 LYS CB . 31177 1 100 . 1 . 1 29 29 LYS N N 15 118.6086 0.0000 . 1 . . . . A 438 LYS N . 31177 1 101 . 1 . 1 30 30 CYS H H 1 8.4105 0.0000 . 1 . . . . A 439 CYS H . 31177 1 102 . 1 . 1 30 30 CYS CA C 13 59.4877 0.0000 . 1 . . . . A 439 CYS CA . 31177 1 103 . 1 . 1 30 30 CYS CB C 13 30.2266 0.0000 . 1 . . . . A 439 CYS CB . 31177 1 104 . 1 . 1 30 30 CYS N N 15 119.0736 0.0000 . 1 . . . . A 439 CYS N . 31177 1 105 . 1 . 1 31 31 ARG H H 1 8.0881 0.0000 . 1 . . . . A 440 ARG H . 31177 1 106 . 1 . 1 31 31 ARG CA C 13 56.8071 0.0000 . 1 . . . . A 440 ARG CA . 31177 1 107 . 1 . 1 31 31 ARG CB C 13 25.0445 0.0000 . 1 . . . . A 440 ARG CB . 31177 1 108 . 1 . 1 31 31 ARG N N 15 116.9081 0.0000 . 1 . . . . A 440 ARG N . 31177 1 109 . 1 . 1 32 32 THR H H 1 8.6376 0.0000 . 1 . . . . A 441 THR H . 31177 1 110 . 1 . 1 32 32 THR CA C 13 63.3606 0.0000 . 1 . . . . A 441 THR CA . 31177 1 111 . 1 . 1 32 32 THR CB C 13 69.0252 0.0000 . 1 . . . . A 441 THR CB . 31177 1 112 . 1 . 1 32 32 THR N N 15 122.2319 0.0000 . 1 . . . . A 441 THR N . 31177 1 113 . 1 . 1 33 33 PRO CA C 13 64.2076 0.0000 . 1 . . . . A 442 PRO CA . 31177 1 114 . 1 . 1 33 33 PRO CB C 13 30.8490 0.0000 . 1 . . . . A 442 PRO CB . 31177 1 115 . 1 . 1 34 34 THR H H 1 9.0398 0.0000 . 1 . . . . A 443 THR H . 31177 1 116 . 1 . 1 34 34 THR CA C 13 62.4683 0.0000 . 1 . . . . A 443 THR CA . 31177 1 117 . 1 . 1 34 34 THR CB C 13 70.2480 0.0000 . 1 . . . . A 443 THR CB . 31177 1 118 . 1 . 1 34 34 THR N N 15 122.6189 0.0000 . 1 . . . . A 443 THR N . 31177 1 119 . 1 . 1 35 35 GLU H H 1 8.7336 0.0000 . 1 . . . . A 444 GLU H . 31177 1 120 . 1 . 1 35 35 GLU CA C 13 55.1979 0.0000 . 1 . . . . A 444 GLU CA . 31177 1 121 . 1 . 1 35 35 GLU CB C 13 30.6721 0.0000 . 1 . . . . A 444 GLU CB . 31177 1 122 . 1 . 1 35 35 GLU N N 15 126.2278 0.0000 . 1 . . . . A 444 GLU N . 31177 1 123 . 1 . 1 36 36 ARG H H 1 8.1740 0.0000 . 1 . . . . A 445 ARG H . 31177 1 124 . 1 . 1 36 36 ARG CA C 13 52.2778 0.0000 . 1 . . . . A 445 ARG CA . 31177 1 125 . 1 . 1 36 36 ARG CB C 13 31.9053 0.0000 . 1 . . . . A 445 ARG CB . 31177 1 126 . 1 . 1 36 36 ARG N N 15 124.1264 0.0000 . 1 . . . . A 445 ARG N . 31177 1 127 . 1 . 1 37 37 ASP H H 1 8.5462 0.0000 . 1 . . . . A 446 ASP H . 31177 1 128 . 1 . 1 37 37 ASP CA C 13 51.9560 0.0000 . 1 . . . . A 446 ASP CA . 31177 1 129 . 1 . 1 37 37 ASP CB C 13 40.2530 0.0000 . 1 . . . . A 446 ASP CB . 31177 1 130 . 1 . 1 37 37 ASP N N 15 126.7400 0.0000 . 1 . . . . A 446 ASP N . 31177 1 131 . 1 . 1 38 38 GLY H H 1 8.1086 0.0000 . 1 . . . . A 447 GLY H . 31177 1 132 . 1 . 1 38 38 GLY CA C 13 45.3020 0.0000 . 1 . . . . A 447 GLY CA . 31177 1 133 . 1 . 1 38 38 GLY N N 15 111.4917 0.0000 . 1 . . . . A 447 GLY N . 31177 1 134 . 1 . 1 39 39 GLY H H 1 8.4281 0.0000 . 1 . . . . A 448 GLY H . 31177 1 135 . 1 . 1 39 39 GLY CA C 13 44.1181 0.0000 . 1 . . . . A 448 GLY CA . 31177 1 136 . 1 . 1 39 39 GLY N N 15 109.8927 0.0000 . 1 . . . . A 448 GLY N . 31177 1 137 . 1 . 1 40 40 CYS H H 1 7.8178 0.0000 . 1 . . . . A 449 CYS H . 31177 1 138 . 1 . 1 40 40 CYS CA C 13 59.5259 0.0000 . 1 . . . . A 449 CYS CA . 31177 1 139 . 1 . 1 40 40 CYS CB C 13 28.0091 0.0000 . 1 . . . . A 449 CYS CB . 31177 1 140 . 1 . 1 40 40 CYS N N 15 120.4854 0.0000 . 1 . . . . A 449 CYS N . 31177 1 141 . 1 . 1 41 41 MET CA C 13 54.1776 0.0000 . 1 . . . . A 450 MET CA . 31177 1 142 . 1 . 1 41 41 MET CB C 13 33.1009 0.0000 . 1 . . . . A 450 MET CB . 31177 1 143 . 1 . 1 42 42 HIS H H 1 7.5602 0.0000 . 1 . . . . A 451 HIS H . 31177 1 144 . 1 . 1 42 42 HIS CA C 13 53.8838 0.0000 . 1 . . . . A 451 HIS CA . 31177 1 145 . 1 . 1 42 42 HIS CB C 13 26.9363 0.0000 . 1 . . . . A 451 HIS CB . 31177 1 146 . 1 . 1 42 42 HIS N N 15 119.8436 0.0000 . 1 . . . . A 451 HIS N . 31177 1 147 . 1 . 1 43 43 MET H H 1 9.1097 0.0000 . 1 . . . . A 452 MET H . 31177 1 148 . 1 . 1 43 43 MET CA C 13 52.7782 0.0000 . 1 . . . . A 452 MET CA . 31177 1 149 . 1 . 1 43 43 MET CB C 13 28.1846 0.0000 . 1 . . . . A 452 MET CB . 31177 1 150 . 1 . 1 43 43 MET N N 15 128.5579 0.0000 . 1 . . . . A 452 MET N . 31177 1 151 . 1 . 1 44 44 VAL H H 1 8.0485 0.0000 . 1 . . . . A 453 VAL H . 31177 1 152 . 1 . 1 44 44 VAL CA C 13 60.5507 0.0000 . 1 . . . . A 453 VAL CA . 31177 1 153 . 1 . 1 44 44 VAL CB C 13 32.0303 0.0000 . 1 . . . . A 453 VAL CB . 31177 1 154 . 1 . 1 44 44 VAL N N 15 121.8106 0.0000 . 1 . . . . A 453 VAL N . 31177 1 155 . 1 . 1 45 45 CYS H H 1 8.9974 0.0000 . 1 . . . . A 454 CYS H . 31177 1 156 . 1 . 1 45 45 CYS CA C 13 60.7035 0.0000 . 1 . . . . A 454 CYS CA . 31177 1 157 . 1 . 1 45 45 CYS CB C 13 32.2870 0.0000 . 1 . . . . A 454 CYS CB . 31177 1 158 . 1 . 1 45 45 CYS N N 15 130.3033 0.0000 . 1 . . . . A 454 CYS N . 31177 1 159 . 1 . 1 46 46 THR H H 1 8.5150 0.0000 . 1 . . . . A 455 THR H . 31177 1 160 . 1 . 1 46 46 THR CA C 13 61.5739 0.0000 . 1 . . . . A 455 THR CA . 31177 1 161 . 1 . 1 46 46 THR CB C 13 68.3340 0.0000 . 1 . . . . A 455 THR CB . 31177 1 162 . 1 . 1 46 46 THR N N 15 118.9500 0.0000 . 1 . . . . A 455 THR N . 31177 1 163 . 1 . 1 47 47 ARG H H 1 9.0302 0.0000 . 1 . . . . A 456 ARG H . 31177 1 164 . 1 . 1 47 47 ARG CA C 13 57.2327 0.0000 . 1 . . . . A 456 ARG CA . 31177 1 165 . 1 . 1 47 47 ARG CB C 13 29.1060 0.0000 . 1 . . . . A 456 ARG CB . 31177 1 166 . 1 . 1 47 47 ARG N N 15 128.6300 0.0000 . 1 . . . . A 456 ARG N . 31177 1 167 . 1 . 1 48 48 ALA H H 1 9.0024 0.0000 . 1 . . . . A 457 ALA H . 31177 1 168 . 1 . 1 48 48 ALA CA C 13 54.2828 0.0000 . 1 . . . . A 457 ALA CA . 31177 1 169 . 1 . 1 48 48 ALA CB C 13 16.8758 0.0000 . 1 . . . . A 457 ALA CB . 31177 1 170 . 1 . 1 48 48 ALA N N 15 132.7264 0.0000 . 1 . . . . A 457 ALA N . 31177 1 171 . 1 . 1 49 49 GLY H H 1 8.8326 0.0000 . 1 . . . . A 458 GLY H . 31177 1 172 . 1 . 1 49 49 GLY CA C 13 45.6834 0.0000 . 1 . . . . A 458 GLY CA . 31177 1 173 . 1 . 1 49 49 GLY N N 15 111.4010 0.0000 . 1 . . . . A 458 GLY N . 31177 1 174 . 1 . 1 50 50 CYS H H 1 8.0835 0.0000 . 1 . . . . A 459 CYS H . 31177 1 175 . 1 . 1 50 50 CYS CA C 13 60.7366 0.0000 . 1 . . . . A 459 CYS CA . 31177 1 176 . 1 . 1 50 50 CYS CB C 13 30.2843 0.0000 . 1 . . . . A 459 CYS CB . 31177 1 177 . 1 . 1 50 50 CYS N N 15 123.1498 0.0000 . 1 . . . . A 459 CYS N . 31177 1 178 . 1 . 1 51 51 GLY H H 1 7.6003 0.0000 . 1 . . . . A 460 GLY H . 31177 1 179 . 1 . 1 51 51 GLY CA C 13 46.4160 0.0000 . 1 . . . . A 460 GLY CA . 31177 1 180 . 1 . 1 51 51 GLY N N 15 109.67 0.0000 . 1 . . . . A 460 GLY N . 31177 1 181 . 1 . 1 52 52 PHE H H 1 8.8903 0.0000 . 1 . . . . A 461 PHE H . 31177 1 182 . 1 . 1 52 52 PHE CA C 13 60.4754 0.0000 . 1 . . . . A 461 PHE CA . 31177 1 183 . 1 . 1 52 52 PHE CB C 13 37.8794 0.0000 . 1 . . . . A 461 PHE CB . 31177 1 184 . 1 . 1 52 52 PHE N N 15 124.7124 0.0000 . 1 . . . . A 461 PHE N . 31177 1 185 . 1 . 1 53 53 GLU H H 1 7.7650 0.0000 . 1 . . . . A 462 GLU H . 31177 1 186 . 1 . 1 53 53 GLU CA C 13 57.0388 0.0000 . 1 . . . . A 462 GLU CA . 31177 1 187 . 1 . 1 53 53 GLU CB C 13 30.1638 0.0000 . 1 . . . . A 462 GLU CB . 31177 1 188 . 1 . 1 53 53 GLU N N 15 125.6631 0.0000 . 1 . . . . A 462 GLU N . 31177 1 189 . 1 . 1 54 54 TRP H H 1 9.0886 0.0000 . 1 . . . . A 463 TRP H . 31177 1 190 . 1 . 1 54 54 TRP CA C 13 54.1482 0.0000 . 1 . . . . A 463 TRP CA . 31177 1 191 . 1 . 1 54 54 TRP CB C 13 31.9285 0.0000 . 1 . . . . A 463 TRP CB . 31177 1 192 . 1 . 1 54 54 TRP N N 15 120.9270 0.0000 . 1 . . . . A 463 TRP N . 31177 1 193 . 1 . 1 55 55 CYS H H 1 8.8409 0.0000 . 1 . . . . A 464 CYS H . 31177 1 194 . 1 . 1 55 55 CYS CA C 13 58.0688 0.0000 . 1 . . . . A 464 CYS CA . 31177 1 195 . 1 . 1 55 55 CYS CB C 13 31.7778 0.0000 . 1 . . . . A 464 CYS CB . 31177 1 196 . 1 . 1 55 55 CYS N N 15 120.8711 0.0000 . 1 . . . . A 464 CYS N . 31177 1 197 . 1 . 1 56 56 TRP H H 1 9.8119 0.0000 . 1 . . . . A 465 TRP H . 31177 1 198 . 1 . 1 56 56 TRP CA C 13 60.2925 0.0000 . 1 . . . . A 465 TRP CA . 31177 1 199 . 1 . 1 56 56 TRP CB C 13 30.2063 0.0000 . 1 . . . . A 465 TRP CB . 31177 1 200 . 1 . 1 56 56 TRP N N 15 131.0878 0.0000 . 1 . . . . A 465 TRP N . 31177 1 201 . 1 . 1 57 57 VAL H H 1 8.6532 0.0000 . 1 . . . . A 466 VAL H . 31177 1 202 . 1 . 1 57 57 VAL CA C 13 65.7248 0.0000 . 1 . . . . A 466 VAL CA . 31177 1 203 . 1 . 1 57 57 VAL CB C 13 33.3570 0.0000 . 1 . . . . A 466 VAL CB . 31177 1 204 . 1 . 1 57 57 VAL N N 15 118.4302 0.0000 . 1 . . . . A 466 VAL N . 31177 1 205 . 1 . 1 59 59 GLN H H 1 6.8847 0.0000 . 1 . . . . A 468 GLN H . 31177 1 206 . 1 . 1 59 59 GLN CA C 13 58.4757 0.0000 . 1 . . . . A 468 GLN CA . 31177 1 207 . 1 . 1 59 59 GLN N N 15 118.4633 0.0000 . 1 . . . . A 468 GLN N . 31177 1 208 . 1 . 1 60 60 THR H H 1 7.0891 0.0000 . 1 . . . . A 469 THR H . 31177 1 209 . 1 . 1 60 60 THR CA C 13 59.2578 0.0000 . 1 . . . . A 469 THR CA . 31177 1 210 . 1 . 1 60 60 THR CB C 13 71.3018 0.0000 . 1 . . . . A 469 THR CB . 31177 1 211 . 1 . 1 60 60 THR N N 15 130.7824 0.0000 . 1 . . . . A 469 THR N . 31177 1 212 . 1 . 1 61 61 GLU H H 1 8.9044 0.0000 . 1 . . . . A 470 GLU H . 31177 1 213 . 1 . 1 61 61 GLU CA C 13 56.9816 0.0000 . 1 . . . . A 470 GLU CA . 31177 1 214 . 1 . 1 61 61 GLU CB C 13 29.9431 0.0000 . 1 . . . . A 470 GLU CB . 31177 1 215 . 1 . 1 61 61 GLU N N 15 121.1851 0.0000 . 1 . . . . A 470 GLU N . 31177 1 216 . 1 . 1 62 62 TRP H H 1 8.3988 0.0000 . 1 . . . . A 471 TRP H . 31177 1 217 . 1 . 1 62 62 TRP CA C 13 58.5623 0.0000 . 1 . . . . A 471 TRP CA . 31177 1 218 . 1 . 1 62 62 TRP N N 15 126.8837 0.0000 . 1 . . . . A 471 TRP N . 31177 1 219 . 1 . 1 63 63 THR H H 1 8.0614 0.0000 . 1 . . . . A 472 THR H . 31177 1 220 . 1 . 1 63 63 THR CA C 13 65.2502 0.0000 . 1 . . . . A 472 THR CA . 31177 1 221 . 1 . 1 63 63 THR N N 15 117.3112 0.0000 . 1 . . . . A 472 THR N . 31177 1 222 . 1 . 1 64 64 ARG H H 1 8.5178 0.0000 . 1 . . . . A 473 ARG H . 31177 1 223 . 1 . 1 64 64 ARG CA C 13 58.5380 0.0000 . 1 . . . . A 473 ARG CA . 31177 1 224 . 1 . 1 64 64 ARG CB C 13 28.6142 0.0000 . 1 . . . . A 473 ARG CB . 31177 1 225 . 1 . 1 64 64 ARG N N 15 118.9142 0.0000 . 1 . . . . A 473 ARG N . 31177 1 226 . 1 . 1 65 65 ASP H H 1 7.7370 0.0000 . 1 . . . . A 474 ASP H . 31177 1 227 . 1 . 1 65 65 ASP CA C 13 56.9229 0.0000 . 1 . . . . A 474 ASP CA . 31177 1 228 . 1 . 1 65 65 ASP CB C 13 39.4152 0.0000 . 1 . . . . A 474 ASP CB . 31177 1 229 . 1 . 1 65 65 ASP N N 15 119.5964 0.0000 . 1 . . . . A 474 ASP N . 31177 1 230 . 1 . 1 66 66 CYS H H 1 6.9893 0.0000 . 1 . . . . A 475 CYS H . 31177 1 231 . 1 . 1 66 66 CYS CA C 13 64.6662 0.0000 . 1 . . . . A 475 CYS CA . 31177 1 232 . 1 . 1 66 66 CYS CB C 13 29.1423 0.0000 . 1 . . . . A 475 CYS CB . 31177 1 233 . 1 . 1 66 66 CYS N N 15 120.6912 0.0000 . 1 . . . . A 475 CYS N . 31177 1 234 . 1 . 1 67 67 MET CA C 13 58.0490 0.0000 . 1 . . . . A 476 MET CA . 31177 1 235 . 1 . 1 68 68 GLY H H 1 9.1526 0.0000 . 1 . . . . A 477 GLY H . 31177 1 236 . 1 . 1 68 68 GLY CA C 13 45.9046 0.0000 . 1 . . . . A 477 GLY CA . 31177 1 237 . 1 . 1 68 68 GLY N N 15 112.2792 0.0000 . 1 . . . . A 477 GLY N . 31177 1 238 . 1 . 1 69 69 ALA H H 1 7.3059 0.0000 . 1 . . . . A 478 ALA H . 31177 1 239 . 1 . 1 69 69 ALA CA C 13 53.5304 0.0000 . 1 . . . . A 478 ALA CA . 31177 1 240 . 1 . 1 69 69 ALA CB C 13 18.2644 0.0000 . 1 . . . . A 478 ALA CB . 31177 1 241 . 1 . 1 69 69 ALA N N 15 121.3170 0.0000 . 1 . . . . A 478 ALA N . 31177 1 242 . 1 . 1 70 70 HIS H H 1 8.1825 0.0000 . 1 . . . . A 479 HIS H . 31177 1 243 . 1 . 1 70 70 HIS CA C 13 58.2286 0.0000 . 1 . . . . A 479 HIS CA . 31177 1 244 . 1 . 1 70 70 HIS CB C 13 30.24 0.0000 . 1 . . . . A 479 HIS CB . 31177 1 245 . 1 . 1 70 70 HIS N N 15 115.3832 0.0000 . 1 . . . . A 479 HIS N . 31177 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 31177 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 31177 2 2 '3D CBCA(CO)NH' . . . 31177 2 3 '3D HNCACB' . . . 31177 2 4 '3D CBCA(CO)NH' . . . 31177 2 5 '2D 1H-15N HSQC' . . . 31177 2 6 '2D 1H-15N HSQC' . . . 31177 2 7 '3D HNCACB' . . . 31177 2 8 '3D HNCA' . . . 31177 2 9 '2D 1H-15N HSQC' . . . 31177 2 10 '2D 1H-15N HSQC' . . . 31177 2 11 '3D HNCA' . . . 31177 2 12 '2D 1H-13C HSQC' . . . 31177 2 13 '2D 1H-13C HSQC' . . . 31177 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 1 1 MET CA C 13 54.6327 0.0000 . 1 . . . . . 1 MET CA . 31177 2 2 . 2 . 2 1 1 MET CB C 13 33.2233 0.0000 . 1 . . . . . 1 MET CB . 31177 2 3 . 2 . 2 2 2 GLN H H 1 8.9534 0.0000 . 1 . . . . . 2 GLN H . 31177 2 4 . 2 . 2 2 2 GLN CA C 13 54.9365 0.0000 . 1 . . . . . 2 GLN CA . 31177 2 5 . 2 . 2 2 2 GLN CB C 13 30.5645 0.0000 . 1 . . . . . 2 GLN CB . 31177 2 6 . 2 . 2 2 2 GLN N N 15 123.0011 0.0000 . 1 . . . . . 2 GLN N . 31177 2 7 . 2 . 2 3 3 ILE H H 1 8.3295 0.0000 . 1 . . . . . 3 ILE H . 31177 2 8 . 2 . 2 3 3 ILE CA C 13 59.5998 0.0000 . 1 . . . . . 3 ILE CA . 31177 2 9 . 2 . 2 3 3 ILE CB C 13 42.1238 0.0000 . 1 . . . . . 3 ILE CB . 31177 2 10 . 2 . 2 3 3 ILE N N 15 115.2145 0.0000 . 1 . . . . . 3 ILE N . 31177 2 11 . 2 . 2 4 4 PHE H H 1 8.6433 0.0000 . 1 . . . . . 4 PHE H . 31177 2 12 . 2 . 2 4 4 PHE CA C 13 55.1507 0.0000 . 1 . . . . . 4 PHE CA . 31177 2 13 . 2 . 2 4 4 PHE CB C 13 41.5354 0.0000 . 1 . . . . . 4 PHE CB . 31177 2 14 . 2 . 2 4 4 PHE N N 15 118.7759 0.0000 . 1 . . . . . 4 PHE N . 31177 2 15 . 2 . 2 5 5 VAL H H 1 9.3113 0.0000 . 1 . . . . . 5 VAL H . 31177 2 16 . 2 . 2 5 5 VAL CA C 13 60.6321 0.0000 . 1 . . . . . 5 VAL CA . 31177 2 17 . 2 . 2 5 5 VAL N N 15 121.3094 0.0000 . 1 . . . . . 5 VAL N . 31177 2 18 . 2 . 2 6 6 LYS H H 1 8.9860 0.0000 . 1 . . . . . 6 LYS H . 31177 2 19 . 2 . 2 6 6 LYS CA C 13 54.7653 0.0000 . 1 . . . . . 6 LYS CA . 31177 2 20 . 2 . 2 6 6 LYS CB C 13 34.6272 0.0000 . 1 . . . . . 6 LYS CB . 31177 2 21 . 2 . 2 6 6 LYS N N 15 128.0508 0.0000 . 1 . . . . . 6 LYS N . 31177 2 22 . 2 . 2 7 7 THR H H 1 8.7591 0.0000 . 1 . . . . . 7 THR H . 31177 2 23 . 2 . 2 7 7 THR CA C 13 60.6286 0.0000 . 1 . . . . . 7 THR CA . 31177 2 24 . 2 . 2 7 7 THR N N 15 115.4485 0.0000 . 1 . . . . . 7 THR N . 31177 2 25 . 2 . 2 8 8 LEU CB C 13 41.9476 0.0000 . 1 . . . . . 8 LEU CB . 31177 2 26 . 2 . 2 9 9 THR H H 1 7.6493 0.0000 . 1 . . . . . 9 THR H . 31177 2 27 . 2 . 2 9 9 THR CA C 13 61.4826 0.0000 . 1 . . . . . 9 THR CA . 31177 2 28 . 2 . 2 9 9 THR CB C 13 69.0853 0.0000 . 1 . . . . . 9 THR CB . 31177 2 29 . 2 . 2 9 9 THR N N 15 105.7716 0.0000 . 1 . . . . . 9 THR N . 31177 2 30 . 2 . 2 10 10 GLY H H 1 7.8299 0.0000 . 1 . . . . . 10 GLY H . 31177 2 31 . 2 . 2 10 10 GLY CA C 13 45.4336 0.0000 . 1 . . . . . 10 GLY CA . 31177 2 32 . 2 . 2 10 10 GLY N N 15 109.3562 0.0000 . 1 . . . . . 10 GLY N . 31177 2 33 . 2 . 2 11 11 LYS H H 1 7.2840 0.0000 . 1 . . . . . 11 LYS H . 31177 2 34 . 2 . 2 11 11 LYS CA C 13 56.3486 0.0000 . 1 . . . . . 11 LYS CA . 31177 2 35 . 2 . 2 11 11 LYS CB C 13 33.5813 0.0000 . 1 . . . . . 11 LYS CB . 31177 2 36 . 2 . 2 11 11 LYS N N 15 121.8452 0.0000 . 1 . . . . . 11 LYS N . 31177 2 37 . 2 . 2 12 12 THR H H 1 8.6520 0.0000 . 1 . . . . . 12 THR H . 31177 2 38 . 2 . 2 12 12 THR CA C 13 62.3934 0.0000 . 1 . . . . . 12 THR CA . 31177 2 39 . 2 . 2 12 12 THR N N 15 120.6377 0.0000 . 1 . . . . . 12 THR N . 31177 2 40 . 2 . 2 14 14 THR H H 1 8.7504 0.0000 . 1 . . . . . 14 THR H . 31177 2 41 . 2 . 2 14 14 THR CA C 13 62.2427 0.0000 . 1 . . . . . 14 THR CA . 31177 2 42 . 2 . 2 14 14 THR CB C 13 72.0615 0.0000 . 1 . . . . . 14 THR CB . 31177 2 43 . 2 . 2 14 14 THR N N 15 121.9011 0.0000 . 1 . . . . . 14 THR N . 31177 2 44 . 2 . 2 15 15 LEU H H 1 8.7642 0.0000 . 1 . . . . . 15 LEU H . 31177 2 45 . 2 . 2 15 15 LEU CA C 13 52.8501 0.0000 . 1 . . . . . 15 LEU CA . 31177 2 46 . 2 . 2 15 15 LEU CB C 13 46.8715 0.0000 . 1 . . . . . 15 LEU CB . 31177 2 47 . 2 . 2 15 15 LEU N N 15 125.1076 0.0000 . 1 . . . . . 15 LEU N . 31177 2 48 . 2 . 2 16 16 GLU H H 1 8.1526 0.0000 . 1 . . . . . 16 GLU H . 31177 2 49 . 2 . 2 16 16 GLU CA C 13 54.8471 0.0000 . 1 . . . . . 16 GLU CA . 31177 2 50 . 2 . 2 16 16 GLU CB C 13 29.9509 0.0000 . 1 . . . . . 16 GLU CB . 31177 2 51 . 2 . 2 16 16 GLU N N 15 122.6366 0.0000 . 1 . . . . . 16 GLU N . 31177 2 52 . 2 . 2 17 17 VAL H H 1 8.9478 0.0000 . 1 . . . . . 17 VAL H . 31177 2 53 . 2 . 2 17 17 VAL CA C 13 58.4292 0.0000 . 1 . . . . . 17 VAL CA . 31177 2 54 . 2 . 2 17 17 VAL CB C 13 36.4733 0.0000 . 1 . . . . . 17 VAL CB . 31177 2 55 . 2 . 2 17 17 VAL N N 15 117.6430 0.0000 . 1 . . . . . 17 VAL N . 31177 2 56 . 2 . 2 18 18 GLU H H 1 8.6886 0.0000 . 1 . . . . . 18 GLU H . 31177 2 57 . 2 . 2 18 18 GLU CA C 13 52.8575 0.0000 . 1 . . . . . 18 GLU CA . 31177 2 58 . 2 . 2 18 18 GLU CB C 13 30.8915 0.0000 . 1 . . . . . 18 GLU CB . 31177 2 59 . 2 . 2 18 18 GLU N N 15 119.4305 0.0000 . 1 . . . . . 18 GLU N . 31177 2 60 . 2 . 2 19 19 PRO CA C 13 65.3638 0.0000 . 1 . . . . . 19 PRO CA . 31177 2 61 . 2 . 2 20 20 SER H H 1 7.0471 0.0000 . 1 . . . . . 20 SER H . 31177 2 62 . 2 . 2 20 20 SER CA C 13 57.3258 0.0000 . 1 . . . . . 20 SER CA . 31177 2 63 . 2 . 2 20 20 SER CB C 13 63.3927 0.0000 . 1 . . . . . 20 SER CB . 31177 2 64 . 2 . 2 20 20 SER N N 15 103.5196 0.0000 . 1 . . . . . 20 SER N . 31177 2 65 . 2 . 2 21 21 ASP H H 1 8.0678 0.0000 . 1 . . . . . 21 ASP H . 31177 2 66 . 2 . 2 21 21 ASP CA C 13 55.8612 0.0000 . 1 . . . . . 21 ASP CA . 31177 2 67 . 2 . 2 21 21 ASP CB C 13 40.9374 0.0000 . 1 . . . . . 21 ASP CB . 31177 2 68 . 2 . 2 21 21 ASP N N 15 123.9972 0.0000 . 1 . . . . . 21 ASP N . 31177 2 69 . 2 . 2 22 22 THR H H 1 7.8836 0.0000 . 1 . . . . . 22 THR H . 31177 2 70 . 2 . 2 22 22 THR CA C 13 59.5892 0.0000 . 1 . . . . . 22 THR CA . 31177 2 71 . 2 . 2 22 22 THR CB C 13 71.2175 0.0000 . 1 . . . . . 22 THR CB . 31177 2 72 . 2 . 2 22 22 THR N N 15 109.0341 0.0000 . 1 . . . . . 22 THR N . 31177 2 73 . 2 . 2 23 23 ILE H H 1 8.5372 0.0000 . 1 . . . . . 23 ILE H . 31177 2 74 . 2 . 2 23 23 ILE CA C 13 62.3687 0.0000 . 1 . . . . . 23 ILE CA . 31177 2 75 . 2 . 2 23 23 ILE N N 15 121.3571 0.0000 . 1 . . . . . 23 ILE N . 31177 2 76 . 2 . 2 24 24 GLU CA C 13 53.1763 0.0000 . 1 . . . . . 24 GLU CA . 31177 2 77 . 2 . 2 25 25 ASN H H 1 7.9402 0.0000 . 1 . . . . . 25 ASN H . 31177 2 78 . 2 . 2 25 25 ASN CA C 13 56.0195 0.0000 . 1 . . . . . 25 ASN CA . 31177 2 79 . 2 . 2 25 25 ASN CB C 13 38.4081 0.0000 . 1 . . . . . 25 ASN CB . 31177 2 80 . 2 . 2 25 25 ASN N N 15 121.4901 0.0000 . 1 . . . . . 25 ASN N . 31177 2 81 . 2 . 2 26 26 VAL H H 1 8.1095 0.0000 . 1 . . . . . 26 VAL H . 31177 2 82 . 2 . 2 26 26 VAL CA C 13 67.6743 0.0000 . 1 . . . . . 26 VAL CA . 31177 2 83 . 2 . 2 26 26 VAL N N 15 122.2572 0.0000 . 1 . . . . . 26 VAL N . 31177 2 84 . 2 . 2 27 27 LYS H H 1 8.5752 0.0000 . 1 . . . . . 27 LYS H . 31177 2 85 . 2 . 2 27 27 LYS CA C 13 59.3845 0.0000 . 1 . . . . . 27 LYS CA . 31177 2 86 . 2 . 2 27 27 LYS N N 15 119.0374 0.0000 . 1 . . . . . 27 LYS N . 31177 2 87 . 2 . 2 28 28 ALA H H 1 7.9818 0.0000 . 1 . . . . . 28 ALA H . 31177 2 88 . 2 . 2 28 28 ALA CA C 13 55.3829 0.0000 . 1 . . . . . 28 ALA CA . 31177 2 89 . 2 . 2 28 28 ALA CB C 13 18.2538 0.0000 . 1 . . . . . 28 ALA CB . 31177 2 90 . 2 . 2 28 28 ALA N N 15 123.5201 0.0000 . 1 . . . . . 28 ALA N . 31177 2 91 . 2 . 2 29 29 LYS H H 1 7.8744 0.0000 . 1 . . . . . 29 LYS H . 31177 2 92 . 2 . 2 29 29 LYS CA C 13 59.8159 0.0000 . 1 . . . . . 29 LYS CA . 31177 2 93 . 2 . 2 29 29 LYS CB C 13 33.4127 0.0000 . 1 . . . . . 29 LYS CB . 31177 2 94 . 2 . 2 29 29 LYS N N 15 120.3069 0.0000 . 1 . . . . . 29 LYS N . 31177 2 95 . 2 . 2 30 30 ILE H H 1 8.2932 0.0000 . 1 . . . . . 30 ILE H . 31177 2 96 . 2 . 2 30 30 ILE CA C 13 66.0590 0.0000 . 1 . . . . . 30 ILE CA . 31177 2 97 . 2 . 2 30 30 ILE CB C 13 36.7614 0.0000 . 1 . . . . . 30 ILE CB . 31177 2 98 . 2 . 2 30 30 ILE N N 15 121.3982 0.0000 . 1 . . . . . 30 ILE N . 31177 2 99 . 2 . 2 31 31 GLN H H 1 8.5678 0.0000 . 1 . . . . . 31 GLN H . 31177 2 100 . 2 . 2 31 31 GLN CA C 13 60.0008 0.0000 . 1 . . . . . 31 GLN CA . 31177 2 101 . 2 . 2 31 31 GLN N N 15 123.5778 0.0000 . 1 . . . . . 31 GLN N . 31177 2 102 . 2 . 2 32 32 ASP H H 1 8.0534 0.0000 . 1 . . . . . 32 ASP H . 31177 2 103 . 2 . 2 32 32 ASP CA C 13 57.2659 0.0000 . 1 . . . . . 32 ASP CA . 31177 2 104 . 2 . 2 32 32 ASP CB C 13 41.1481 0.0000 . 1 . . . . . 32 ASP CB . 31177 2 105 . 2 . 2 32 32 ASP N N 15 119.8893 0.0000 . 1 . . . . . 32 ASP N . 31177 2 106 . 2 . 2 33 33 LYS H H 1 7.4488 0.0000 . 1 . . . . . 33 LYS H . 31177 2 107 . 2 . 2 33 33 LYS CA C 13 58.1449 0.0000 . 1 . . . . . 33 LYS CA . 31177 2 108 . 2 . 2 33 33 LYS CB C 13 34.0664 0.0000 . 1 . . . . . 33 LYS CB . 31177 2 109 . 2 . 2 33 33 LYS N N 15 115.6014 0.0000 . 1 . . . . . 33 LYS N . 31177 2 110 . 2 . 2 34 34 GLU H H 1 8.7502 0.0000 . 1 . . . . . 34 GLU H . 31177 2 111 . 2 . 2 34 34 GLU CA C 13 55.4531 0.0000 . 1 . . . . . 34 GLU CA . 31177 2 112 . 2 . 2 34 34 GLU CB C 13 33.2850 0.0000 . 1 . . . . . 34 GLU CB . 31177 2 113 . 2 . 2 34 34 GLU N N 15 114.4078 0.0000 . 1 . . . . . 34 GLU N . 31177 2 114 . 2 . 2 35 35 GLY H H 1 8.5119 0.0000 . 1 . . . . . 35 GLY H . 31177 2 115 . 2 . 2 35 35 GLY CA C 13 46.1348 0.0000 . 1 . . . . . 35 GLY CA . 31177 2 116 . 2 . 2 35 35 GLY N N 15 108.9081 0.0000 . 1 . . . . . 35 GLY N . 31177 2 117 . 2 . 2 36 36 ILE H H 1 6.1743 0.0000 . 1 . . . . . 36 ILE H . 31177 2 118 . 2 . 2 36 36 ILE N N 15 120.2604 0.0000 . 1 . . . . . 36 ILE N . 31177 2 119 . 2 . 2 38 38 PRO CA C 13 66.2430 0.0000 . 1 . . . . . 38 PRO CA . 31177 2 120 . 2 . 2 38 38 PRO CB C 13 32.8858 0.0000 . 1 . . . . . 38 PRO CB . 31177 2 121 . 2 . 2 39 39 ASP H H 1 8.5405 0.0000 . 1 . . . . . 39 ASP H . 31177 2 122 . 2 . 2 39 39 ASP CA C 13 55.8169 0.0000 . 1 . . . . . 39 ASP CA . 31177 2 123 . 2 . 2 39 39 ASP CB C 13 39.9696 0.0000 . 1 . . . . . 39 ASP CB . 31177 2 124 . 2 . 2 39 39 ASP N N 15 113.6654 0.0000 . 1 . . . . . 39 ASP N . 31177 2 125 . 2 . 2 40 40 GLN H H 1 7.8093 0.0000 . 1 . . . . . 40 GLN H . 31177 2 126 . 2 . 2 40 40 GLN CA C 13 55.5442 0.0000 . 1 . . . . . 40 GLN CA . 31177 2 127 . 2 . 2 40 40 GLN CB C 13 29.7391 0.0000 . 1 . . . . . 40 GLN CB . 31177 2 128 . 2 . 2 40 40 GLN N N 15 116.9485 0.0000 . 1 . . . . . 40 GLN N . 31177 2 129 . 2 . 2 41 41 GLN H H 1 7.4518 0.0000 . 1 . . . . . 41 GLN H . 31177 2 130 . 2 . 2 41 41 GLN CA C 13 56.5769 0.0000 . 1 . . . . . 41 GLN CA . 31177 2 131 . 2 . 2 41 41 GLN N N 15 118.1559 0.0000 . 1 . . . . . 41 GLN N . 31177 2 132 . 2 . 2 44 44 ILE H H 1 9.1391 0.0000 . 1 . . . . . 44 ILE H . 31177 2 133 . 2 . 2 44 44 ILE N N 15 122.5467 0.0000 . 1 . . . . . 44 ILE N . 31177 2 134 . 2 . 2 46 46 ALA H H 1 8.9991 0.0000 . 1 . . . . . 46 ALA H . 31177 2 135 . 2 . 2 46 46 ALA CA C 13 52.6219 0.0000 . 1 . . . . . 46 ALA CA . 31177 2 136 . 2 . 2 46 46 ALA CB C 13 17.1217 0.0000 . 1 . . . . . 46 ALA CB . 31177 2 137 . 2 . 2 46 46 ALA N N 15 101.0408 0.0000 . 1 . . . . . 46 ALA N . 31177 2 138 . 2 . 2 47 47 GLY H H 1 8.1087 0.0000 . 1 . . . . . 47 GLY H . 31177 2 139 . 2 . 2 47 47 GLY CA C 13 45.4812 0.0000 . 1 . . . . . 47 GLY CA . 31177 2 140 . 2 . 2 47 47 GLY N N 15 102.5877 0.0000 . 1 . . . . . 47 GLY N . 31177 2 141 . 2 . 2 48 48 LYS H H 1 7.9935 0.0000 . 1 . . . . . 48 LYS H . 31177 2 142 . 2 . 2 48 48 LYS CA C 13 54.7007 0.0000 . 1 . . . . . 48 LYS CA . 31177 2 143 . 2 . 2 48 48 LYS CB C 13 34.6272 0.0000 . 1 . . . . . 48 LYS CB . 31177 2 144 . 2 . 2 48 48 LYS N N 15 121.8950 0.0000 . 1 . . . . . 48 LYS N . 31177 2 145 . 2 . 2 49 49 GLN H H 1 8.6652 0.0000 . 1 . . . . . 49 GLN H . 31177 2 146 . 2 . 2 49 49 GLN CA C 13 55.8394 0.0000 . 1 . . . . . 49 GLN CA . 31177 2 147 . 2 . 2 49 49 GLN N N 15 122.8798 0.0000 . 1 . . . . . 49 GLN N . 31177 2 148 . 2 . 2 50 50 LEU CA C 13 54.2543 0.0000 . 1 . . . . . 50 LEU CA . 31177 2 149 . 2 . 2 50 50 LEU CB C 13 41.5020 0.0000 . 1 . . . . . 50 LEU CB . 31177 2 150 . 2 . 2 51 51 GLU H H 1 8.4036 0.0000 . 1 . . . . . 51 GLU H . 31177 2 151 . 2 . 2 51 51 GLU CA C 13 56.0133 0.0000 . 1 . . . . . 51 GLU CA . 31177 2 152 . 2 . 2 51 51 GLU CB C 13 31.8884 0.0000 . 1 . . . . . 51 GLU CB . 31177 2 153 . 2 . 2 51 51 GLU N N 15 123.2603 0.0000 . 1 . . . . . 51 GLU N . 31177 2 154 . 2 . 2 52 52 ASP H H 1 8.1737 0.0000 . 1 . . . . . 52 ASP H . 31177 2 155 . 2 . 2 52 52 ASP CA C 13 56.4298 0.0000 . 1 . . . . . 52 ASP CA . 31177 2 156 . 2 . 2 52 52 ASP CB C 13 40.8193 0.0000 . 1 . . . . . 52 ASP CB . 31177 2 157 . 2 . 2 52 52 ASP N N 15 120.5350 0.0000 . 1 . . . . . 52 ASP N . 31177 2 158 . 2 . 2 53 53 GLY CA C 13 45.2543 0.0000 . 1 . . . . . 53 GLY CA . 31177 2 159 . 2 . 2 54 54 ARG H H 1 7.4770 0.0000 . 1 . . . . . 54 ARG H . 31177 2 160 . 2 . 2 54 54 ARG CA C 13 54.2658 0.0000 . 1 . . . . . 54 ARG CA . 31177 2 161 . 2 . 2 54 54 ARG CB C 13 32.8440 0.0000 . 1 . . . . . 54 ARG CB . 31177 2 162 . 2 . 2 54 54 ARG N N 15 119.4864 0.0000 . 1 . . . . . 54 ARG N . 31177 2 163 . 2 . 2 55 55 THR H H 1 8.8483 0.0000 . 1 . . . . . 55 THR H . 31177 2 164 . 2 . 2 55 55 THR CA C 13 59.6495 0.0000 . 1 . . . . . 55 THR CA . 31177 2 165 . 2 . 2 55 55 THR CB C 13 72.2786 0.0000 . 1 . . . . . 55 THR CB . 31177 2 166 . 2 . 2 55 55 THR N N 15 108.9577 0.0000 . 1 . . . . . 55 THR N . 31177 2 167 . 2 . 2 56 56 LEU H H 1 8.1639 0.0000 . 1 . . . . . 56 LEU H . 31177 2 168 . 2 . 2 56 56 LEU CA C 13 58.8402 0.0000 . 1 . . . . . 56 LEU CA . 31177 2 169 . 2 . 2 56 56 LEU CB C 13 40.4296 0.0000 . 1 . . . . . 56 LEU CB . 31177 2 170 . 2 . 2 56 56 LEU N N 15 118.1324 0.0000 . 1 . . . . . 56 LEU N . 31177 2 171 . 2 . 2 57 57 SER H H 1 8.4891 0.0000 . 1 . . . . . 57 SER H . 31177 2 172 . 2 . 2 57 57 SER CA C 13 60.9688 0.0000 . 1 . . . . . 57 SER CA . 31177 2 173 . 2 . 2 57 57 SER CB C 13 62.2841 0.0000 . 1 . . . . . 57 SER CB . 31177 2 174 . 2 . 2 57 57 SER N N 15 113.5360 0.0000 . 1 . . . . . 57 SER N . 31177 2 175 . 2 . 2 58 58 ASP H H 1 7.9483 0.0000 . 1 . . . . . 58 ASP H . 31177 2 176 . 2 . 2 58 58 ASP CA C 13 57.4652 0.0000 . 1 . . . . . 58 ASP CA . 31177 2 177 . 2 . 2 58 58 ASP CB C 13 40.4691 0.0000 . 1 . . . . . 58 ASP CB . 31177 2 178 . 2 . 2 58 58 ASP N N 15 124.6195 0.0000 . 1 . . . . . 58 ASP N . 31177 2 179 . 2 . 2 59 59 TYR H H 1 7.2668 0.0000 . 1 . . . . . 59 TYR H . 31177 2 180 . 2 . 2 59 59 TYR CA C 13 58.2523 0.0000 . 1 . . . . . 59 TYR CA . 31177 2 181 . 2 . 2 59 59 TYR CB C 13 40.1485 0.0000 . 1 . . . . . 59 TYR CB . 31177 2 182 . 2 . 2 59 59 TYR N N 15 115.8364 0.0000 . 1 . . . . . 59 TYR N . 31177 2 183 . 2 . 2 60 60 ASN H H 1 8.1631 0.0000 . 1 . . . . . 60 ASN H . 31177 2 184 . 2 . 2 60 60 ASN CA C 13 54.1833 0.0000 . 1 . . . . . 60 ASN CA . 31177 2 185 . 2 . 2 60 60 ASN CB C 13 37.4462 0.0000 . 1 . . . . . 60 ASN CB . 31177 2 186 . 2 . 2 60 60 ASN N N 15 116.0278 0.0000 . 1 . . . . . 60 ASN N . 31177 2 187 . 2 . 2 61 61 ILE H H 1 7.2566 0.0000 . 1 . . . . . 61 ILE H . 31177 2 188 . 2 . 2 61 61 ILE CA C 13 62.5171 0.0000 . 1 . . . . . 61 ILE CA . 31177 2 189 . 2 . 2 61 61 ILE CB C 13 37.0230 0.0000 . 1 . . . . . 61 ILE CB . 31177 2 190 . 2 . 2 61 61 ILE N N 15 118.9947 0.0000 . 1 . . . . . 61 ILE N . 31177 2 191 . 2 . 2 62 62 GLN H H 1 7.6346 0.0000 . 1 . . . . . 62 GLN H . 31177 2 192 . 2 . 2 62 62 GLN CA C 13 53.6163 0.0000 . 1 . . . . . 62 GLN CA . 31177 2 193 . 2 . 2 62 62 GLN CB C 13 31.6965 0.0000 . 1 . . . . . 62 GLN CB . 31177 2 194 . 2 . 2 62 62 GLN N N 15 125.0547 0.0000 . 1 . . . . . 62 GLN N . 31177 2 195 . 2 . 2 63 63 LYS H H 1 8.4980 0.0000 . 1 . . . . . 63 LYS H . 31177 2 196 . 2 . 2 63 63 LYS CA C 13 57.8528 0.0000 . 1 . . . . . 63 LYS CA . 31177 2 197 . 2 . 2 63 63 LYS CB C 13 32.4479 0.0000 . 1 . . . . . 63 LYS CB . 31177 2 198 . 2 . 2 63 63 LYS N N 15 120.6708 0.0000 . 1 . . . . . 63 LYS N . 31177 2 199 . 2 . 2 64 64 GLU H H 1 9.3390 0.0000 . 1 . . . . . 64 GLU H . 31177 2 200 . 2 . 2 64 64 GLU CA C 13 58.0172 0.0000 . 1 . . . . . 64 GLU CA . 31177 2 201 . 2 . 2 64 64 GLU CB C 13 26.3957 0.0000 . 1 . . . . . 64 GLU CB . 31177 2 202 . 2 . 2 64 64 GLU N N 15 114.6743 0.0000 . 1 . . . . . 64 GLU N . 31177 2 203 . 2 . 2 65 65 SER H H 1 7.6804 0.0000 . 1 . . . . . 65 SER H . 31177 2 204 . 2 . 2 65 65 SER CA C 13 60.9175 0.0000 . 1 . . . . . 65 SER CA . 31177 2 205 . 2 . 2 65 65 SER CB C 13 64.8436 0.0000 . 1 . . . . . 65 SER CB . 31177 2 206 . 2 . 2 65 65 SER N N 15 115.0850 0.0000 . 1 . . . . . 65 SER N . 31177 2 207 . 2 . 2 66 66 THR H H 1 8.7315 0.0000 . 1 . . . . . 66 THR H . 31177 2 208 . 2 . 2 66 66 THR CA C 13 62.5104 0.0000 . 1 . . . . . 66 THR CA . 31177 2 209 . 2 . 2 66 66 THR CB C 13 70.1454 0.0000 . 1 . . . . . 66 THR CB . 31177 2 210 . 2 . 2 66 66 THR N N 15 117.5911 0.0000 . 1 . . . . . 66 THR N . 31177 2 211 . 2 . 2 67 67 LEU H H 1 9.3895 0.0000 . 1 . . . . . 67 LEU H . 31177 2 212 . 2 . 2 67 67 LEU CA C 13 53.9600 0.0000 . 1 . . . . . 67 LEU CA . 31177 2 213 . 2 . 2 67 67 LEU CB C 13 44.2867 0.0000 . 1 . . . . . 67 LEU CB . 31177 2 214 . 2 . 2 67 67 LEU N N 15 127.8377 0.0000 . 1 . . . . . 67 LEU N . 31177 2 215 . 2 . 2 68 68 HIS H H 1 9.1965 0.0000 . 1 . . . . . 68 HIS H . 31177 2 216 . 2 . 2 68 68 HIS CA C 13 56.0987 0.0000 . 1 . . . . . 68 HIS CA . 31177 2 217 . 2 . 2 68 68 HIS N N 15 119.5451 0.0000 . 1 . . . . . 68 HIS N . 31177 2 218 . 2 . 2 69 69 LEU H H 1 8.3396 0.0000 . 1 . . . . . 69 LEU H . 31177 2 219 . 2 . 2 69 69 LEU N N 15 123.8867 0.0000 . 1 . . . . . 69 LEU N . 31177 2 stop_ save_