data_27787 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27787 _Entry.Title ; Backbone (1H, 15N, 13C) chemical shift assignments for the CALX-CBD1 domain in the Ca2+-bound state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-14 _Entry.Accession_date 2019-02-14 _Entry.Last_release_date 2019-02-15 _Entry.Original_release_date 2019-02-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Backbone (1H, 15N, 13C) chemical shift assignments for the CALX-CBD1 domain in the Ca2+-bound state' _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 Roberto 'Kopke Salinas' . . . . 27787 2 Layara Abiko . A. . . 27787 3 Phelipe Vitale . M. . . 27787 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Sao Paulo' . 27787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 305 27787 '15N chemical shifts' 106 27787 '1H chemical shifts' 106 27787 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 . . 2020-06-18 . original BMRB . 27787 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27787 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1016/j.bpj.2020.05.031 _Citation.Full_citation . _Citation.Title ; CALX-CBD1 Ca2+-binding cooperativity studied by NMR spectroscopy and ITC with Bayesian statistics ; _Citation.Status accepted _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 . _Citation.Page_last . _Citation.Year . _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 Marcus Cardoso . V.C. . . 27787 1 2 J. Rivera . D. . . 27787 1 3 Phelipe Vitale . M. . . 27787 1 4 Maximilia Degenhardt . . . . 27787 1 5 Layara Abiko . A. . . 27787 1 6 Cristiano Oliveira . P. . . 27787 1 7 Roberto 'Kopke Salinas' . . . . 27787 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CALX 27787 1 'NMR spectroscopy' 27787 1 'Na+/Ca2+ exchanger' 27787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27787 _Assembly.ID 1 _Assembly.Name CALX-CBD1 _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'CALX-CBD1 is a monomer that binds four Ca2+' _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 CALX-CBD1 1 $CALX-CBD1 A . yes native no no . . Protein 27787 1 2 'Ca(2+), 1' 2 $entity_CA A . no na no no . . Ligand 27787 1 3 'Ca(2+), 2' 2 $entity_CA A . no na no no . . Ligand 27787 1 4 'Ca(2+), 3' 2 $entity_CA A . no na no no . . Ligand 27787 1 5 'Ca(2+), 4' 2 $entity_CA A . no na no no . . Ligand 27787 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Calcium binding protein' 27787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CALX-CBD1 _Entity.Sf_category entity _Entity.Sf_framecode CALX-CBD1 _Entity.Entry_ID 27787 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CALX-CBD1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHLEDDEEADDPIRM YFEPGHYTVMENCGEFEVRV VRRGDISTYASVEYETQDGT ASAGTDFVGRKGLLSFPPGV DEQRFRIEVIDDDVFEEDEC FYIRLFNPSEGVKLAVPMIA TVMILDDDHAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 425, M 434, D (begin of the protein sequence) ; _Entity.Polymer_author_seq_details ; The segment between M425 and E433 corresponds to a 6His tag for purification. The amino acid sequence of the CALX-CBD1 starts at D434. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment CALX-CBD1 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP O18367 . CALX . . . . . . . . . . . . . . 27787 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Na+/Ca2+ exchanger' 27787 1 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 1 425 MET . 27787 1 2 426 HIS . 27787 1 3 427 HIS . 27787 1 4 428 HIS . 27787 1 5 429 HIS . 27787 1 6 430 HIS . 27787 1 7 431 HIS . 27787 1 8 432 LEU . 27787 1 9 433 GLU . 27787 1 10 434 ASP . 27787 1 11 435 ASP . 27787 1 12 436 GLU . 27787 1 13 437 GLU . 27787 1 14 438 ALA . 27787 1 15 439 ASP . 27787 1 16 440 ASP . 27787 1 17 441 PRO . 27787 1 18 442 ILE . 27787 1 19 443 ARG . 27787 1 20 444 MET . 27787 1 21 445 TYR . 27787 1 22 446 PHE . 27787 1 23 447 GLU . 27787 1 24 448 PRO . 27787 1 25 449 GLY . 27787 1 26 450 HIS . 27787 1 27 451 TYR . 27787 1 28 452 THR . 27787 1 29 453 VAL . 27787 1 30 454 MET . 27787 1 31 455 GLU . 27787 1 32 456 ASN . 27787 1 33 457 CYS . 27787 1 34 458 GLY . 27787 1 35 459 GLU . 27787 1 36 460 PHE . 27787 1 37 461 GLU . 27787 1 38 462 VAL . 27787 1 39 463 ARG . 27787 1 40 464 VAL . 27787 1 41 465 VAL . 27787 1 42 466 ARG . 27787 1 43 467 ARG . 27787 1 44 468 GLY . 27787 1 45 469 ASP . 27787 1 46 470 ILE . 27787 1 47 471 SER . 27787 1 48 472 THR . 27787 1 49 473 TYR . 27787 1 50 474 ALA . 27787 1 51 475 SER . 27787 1 52 476 VAL . 27787 1 53 477 GLU . 27787 1 54 478 TYR . 27787 1 55 479 GLU . 27787 1 56 480 THR . 27787 1 57 481 GLN . 27787 1 58 482 ASP . 27787 1 59 483 GLY . 27787 1 60 484 THR . 27787 1 61 485 ALA . 27787 1 62 486 SER . 27787 1 63 487 ALA . 27787 1 64 488 GLY . 27787 1 65 489 THR . 27787 1 66 490 ASP . 27787 1 67 491 PHE . 27787 1 68 492 VAL . 27787 1 69 493 GLY . 27787 1 70 494 ARG . 27787 1 71 495 LYS . 27787 1 72 496 GLY . 27787 1 73 497 LEU . 27787 1 74 498 LEU . 27787 1 75 499 SER . 27787 1 76 500 PHE . 27787 1 77 501 PRO . 27787 1 78 502 PRO . 27787 1 79 503 GLY . 27787 1 80 504 VAL . 27787 1 81 505 ASP . 27787 1 82 506 GLU . 27787 1 83 507 GLN . 27787 1 84 508 ARG . 27787 1 85 509 PHE . 27787 1 86 510 ARG . 27787 1 87 511 ILE . 27787 1 88 512 GLU . 27787 1 89 513 VAL . 27787 1 90 514 ILE . 27787 1 91 515 ASP . 27787 1 92 516 ASP . 27787 1 93 517 ASP . 27787 1 94 518 VAL . 27787 1 95 519 PHE . 27787 1 96 520 GLU . 27787 1 97 521 GLU . 27787 1 98 522 ASP . 27787 1 99 523 GLU . 27787 1 100 524 CYS . 27787 1 101 525 PHE . 27787 1 102 526 TYR . 27787 1 103 527 ILE . 27787 1 104 528 ARG . 27787 1 105 529 LEU . 27787 1 106 530 PHE . 27787 1 107 531 ASN . 27787 1 108 532 PRO . 27787 1 109 533 SER . 27787 1 110 534 GLU . 27787 1 111 535 GLY . 27787 1 112 536 VAL . 27787 1 113 537 LYS . 27787 1 114 538 LEU . 27787 1 115 539 ALA . 27787 1 116 540 VAL . 27787 1 117 541 PRO . 27787 1 118 542 MET . 27787 1 119 543 ILE . 27787 1 120 544 ALA . 27787 1 121 545 THR . 27787 1 122 546 VAL . 27787 1 123 547 MET . 27787 1 124 548 ILE . 27787 1 125 549 LEU . 27787 1 126 550 ASP . 27787 1 127 551 ASP . 27787 1 128 552 ASP . 27787 1 129 553 HIS . 27787 1 130 554 ALA . 27787 1 131 555 GLY . 27787 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 . MET 1 1 27787 1 . HIS 2 2 27787 1 . HIS 3 3 27787 1 . HIS 4 4 27787 1 . HIS 5 5 27787 1 . HIS 6 6 27787 1 . HIS 7 7 27787 1 . LEU 8 8 27787 1 . GLU 9 9 27787 1 . ASP 10 10 27787 1 . ASP 11 11 27787 1 . GLU 12 12 27787 1 . GLU 13 13 27787 1 . ALA 14 14 27787 1 . ASP 15 15 27787 1 . ASP 16 16 27787 1 . PRO 17 17 27787 1 . ILE 18 18 27787 1 . ARG 19 19 27787 1 . MET 20 20 27787 1 . TYR 21 21 27787 1 . PHE 22 22 27787 1 . GLU 23 23 27787 1 . PRO 24 24 27787 1 . GLY 25 25 27787 1 . HIS 26 26 27787 1 . TYR 27 27 27787 1 . THR 28 28 27787 1 . VAL 29 29 27787 1 . MET 30 30 27787 1 . GLU 31 31 27787 1 . ASN 32 32 27787 1 . CYS 33 33 27787 1 . GLY 34 34 27787 1 . GLU 35 35 27787 1 . PHE 36 36 27787 1 . GLU 37 37 27787 1 . VAL 38 38 27787 1 . ARG 39 39 27787 1 . VAL 40 40 27787 1 . VAL 41 41 27787 1 . ARG 42 42 27787 1 . ARG 43 43 27787 1 . GLY 44 44 27787 1 . ASP 45 45 27787 1 . ILE 46 46 27787 1 . SER 47 47 27787 1 . THR 48 48 27787 1 . TYR 49 49 27787 1 . ALA 50 50 27787 1 . SER 51 51 27787 1 . VAL 52 52 27787 1 . GLU 53 53 27787 1 . TYR 54 54 27787 1 . GLU 55 55 27787 1 . THR 56 56 27787 1 . GLN 57 57 27787 1 . ASP 58 58 27787 1 . GLY 59 59 27787 1 . THR 60 60 27787 1 . ALA 61 61 27787 1 . SER 62 62 27787 1 . ALA 63 63 27787 1 . GLY 64 64 27787 1 . THR 65 65 27787 1 . ASP 66 66 27787 1 . PHE 67 67 27787 1 . VAL 68 68 27787 1 . GLY 69 69 27787 1 . ARG 70 70 27787 1 . LYS 71 71 27787 1 . GLY 72 72 27787 1 . LEU 73 73 27787 1 . LEU 74 74 27787 1 . SER 75 75 27787 1 . PHE 76 76 27787 1 . PRO 77 77 27787 1 . PRO 78 78 27787 1 . GLY 79 79 27787 1 . VAL 80 80 27787 1 . ASP 81 81 27787 1 . GLU 82 82 27787 1 . GLN 83 83 27787 1 . ARG 84 84 27787 1 . PHE 85 85 27787 1 . ARG 86 86 27787 1 . ILE 87 87 27787 1 . GLU 88 88 27787 1 . VAL 89 89 27787 1 . ILE 90 90 27787 1 . ASP 91 91 27787 1 . ASP 92 92 27787 1 . ASP 93 93 27787 1 . VAL 94 94 27787 1 . PHE 95 95 27787 1 . GLU 96 96 27787 1 . GLU 97 97 27787 1 . ASP 98 98 27787 1 . GLU 99 99 27787 1 . CYS 100 100 27787 1 . PHE 101 101 27787 1 . TYR 102 102 27787 1 . ILE 103 103 27787 1 . ARG 104 104 27787 1 . LEU 105 105 27787 1 . PHE 106 106 27787 1 . ASN 107 107 27787 1 . PRO 108 108 27787 1 . SER 109 109 27787 1 . GLU 110 110 27787 1 . GLY 111 111 27787 1 . VAL 112 112 27787 1 . LYS 113 113 27787 1 . LEU 114 114 27787 1 . ALA 115 115 27787 1 . VAL 116 116 27787 1 . PRO 117 117 27787 1 . MET 118 118 27787 1 . ILE 119 119 27787 1 . ALA 120 120 27787 1 . THR 121 121 27787 1 . VAL 122 122 27787 1 . MET 123 123 27787 1 . ILE 124 124 27787 1 . LEU 125 125 27787 1 . ASP 126 126 27787 1 . ASP 127 127 27787 1 . ASP 128 128 27787 1 . HIS 129 129 27787 1 . ALA 130 130 27787 1 . GLY 131 131 27787 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 27787 _Entity.ID 5654 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _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 'CALCIUM ION' BMRB 27787 5654 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 27787 5654 CA 'Three letter code' 27787 5654 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 2 CA $chem_comp_CA 27787 5654 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 27787 _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 $CALX-CBD1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3) RIL . . . . . . . . . . . 27787 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 27787 _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 $CALX-CBD1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) RIL' . . . . . pET28a . . . 27787 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 27787 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _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/Ca/q+2 _Chem_comp.Mon_nstd_flag . _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 Ca _Chem_comp.Formula_weight 40.078 _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27787 CA InChI=1S/Ca/q+2 InChI InChI 1.03 27787 CA [Ca++] SMILES CACTVS 3.341 27787 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 27787 CA [Ca+2] SMILES ACDLabs 10.04 27787 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 27787 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27787 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 27787 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27787 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27787 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27787 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CALX-CBD1 '[U-99% 13C; U-99% 15N]' . . 1 $CALX-CBD1 . . 250 . . uM 50 . . . 27787 1 2 Calcium(+2) 'natural abundance' . . . . . . 20 . . mM 5 . . . 27787 1 3 Tris 'natural abundance' . . . . . . 20 . . mM . . . . 27787 1 4 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 27787 1 5 2-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 27787 1 6 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 27787 1 7 CaCl2 'natural abundance' . . . . . . 20 . . mM . . . . 27787 1 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 27787 _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' 0.24 . M 27787 1 pH 7.4 . pH 27787 1 pressure 1 . atm 27787 1 temperature 310 . K 27787 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27787 _Software.ID 1 _Software.Type . _Software.Name CCPNMR _Software.Version 2.4 _Software.DOI . _Software.Details CCPNMR-Analysis loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27787 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27787 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27787 _Software.ID 2 _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' . . 27787 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27787 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27787 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27787 _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 spectrometer_1 Bruker Avance . 800 . . . 27787 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 27787 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27787 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27787 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27787 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27787 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27787 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27787 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27787 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27787 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'All spectra were referenced using the internal referencing of NMRPipe' 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 water carbons . . . . ppm 41.638 internal indirect 0.251449530 . . . . . 27787 1 H 1 water protons . . . . ppm 4.677 na direct 1.0 . . . . . 27787 1 N 15 water nitrogen . . . . ppm 117.977 internal indirect 0.101329118 . . . . . 27787 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27787 _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 $chemical_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 '2D 1H-15N HSQC' . . . 27787 1 2 '3D CBCA(CO)NH' . . . 27787 1 3 '3D HNCACB' . . . 27787 1 4 '3D HNCA' . . . 27787 1 5 '3D HN(CO)CA' . . . 27787 1 6 '3D HNCO' . . . 27787 1 7 '3D HCACO' . . . 27787 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR . . 27787 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 11 11 ASP H H 1 8.233 0.002 . 1 . . . . . 435 Asp H . 27787 1 2 . 1 . 1 11 11 ASP C C 13 176.389 0.079 . 1 . . . . . 435 Asp C . 27787 1 3 . 1 . 1 11 11 ASP CA C 13 54.439 0.020 . 1 . . . . . 435 Asp CA . 27787 1 4 . 1 . 1 11 11 ASP CB C 13 41.226 0.025 . 1 . . . . . 435 Asp CB . 27787 1 5 . 1 . 1 11 11 ASP N N 15 120.654 0.029 . 1 . . . . . 435 Asp N . 27787 1 6 . 1 . 1 12 12 GLU H H 1 8.333 0.002 . 1 . . . . . 436 Glu H . 27787 1 7 . 1 . 1 12 12 GLU CA C 13 56.915 0.030 . 1 . . . . . 436 Glu CA . 27787 1 8 . 1 . 1 12 12 GLU N N 15 121.188 0.045 . 1 . . . . . 436 Glu N . 27787 1 9 . 1 . 1 13 13 GLU H H 1 8.332 0.001 . 1 . . . . . 437 Glu H . 27787 1 10 . 1 . 1 13 13 GLU C C 13 176.213 0.019 . 1 . . . . . 437 Glu C . 27787 1 11 . 1 . 1 13 13 GLU N N 15 121.559 0.079 . 1 . . . . . 437 Glu N . 27787 1 12 . 1 . 1 14 14 ALA H H 1 8.167 0.002 . 1 . . . . . 438 Ala H . 27787 1 13 . 1 . 1 14 14 ALA C C 13 177.207 0.001 . 1 . . . . . 438 Ala C . 27787 1 14 . 1 . 1 14 14 ALA CA C 13 52.485 0.012 . 1 . . . . . 438 Ala CA . 27787 1 15 . 1 . 1 14 14 ALA CB C 13 19.459 0.031 . 1 . . . . . 438 Ala CB . 27787 1 16 . 1 . 1 14 14 ALA N N 15 125.040 0.043 . 1 . . . . . 438 Ala N . 27787 1 17 . 1 . 1 15 15 ASP H H 1 8.253 0.007 . 1 . . . . . 439 Asp H . 27787 1 18 . 1 . 1 15 15 ASP C C 13 175.657 0.005 . 1 . . . . . 439 Asp C . 27787 1 19 . 1 . 1 15 15 ASP CA C 13 54.124 0.022 . 1 . . . . . 439 Asp CA . 27787 1 20 . 1 . 1 15 15 ASP CB C 13 41.280 0.057 . 1 . . . . . 439 Asp CB . 27787 1 21 . 1 . 1 15 15 ASP N N 15 119.906 0.029 . 1 . . . . . 439 Asp N . 27787 1 22 . 1 . 1 16 16 ASP C C 13 174.248 0.000 . 1 . . . . . 440 Asp C . 27787 1 23 . 1 . 1 16 16 ASP CA C 13 52.732 0.000 . 1 . . . . . 440 Asp CA . 27787 1 24 . 1 . 1 18 18 ILE H H 1 7.922 0.007 . 1 . . . . . 442 Ile H . 27787 1 25 . 1 . 1 18 18 ILE C C 13 175.119 0.004 . 1 . . . . . 442 Ile C . 27787 1 26 . 1 . 1 18 18 ILE CA C 13 61.362 0.009 . 1 . . . . . 442 Ile CA . 27787 1 27 . 1 . 1 18 18 ILE CB C 13 39.514 0.061 . 1 . . . . . 442 Ile CB . 27787 1 28 . 1 . 1 18 18 ILE N N 15 120.023 0.021 . 1 . . . . . 442 Ile N . 27787 1 29 . 1 . 1 19 19 ARG H H 1 8.580 0.007 . 1 . . . . . 443 Arg H . 27787 1 30 . 1 . 1 19 19 ARG CA C 13 53.934 0.022 . 1 . . . . . 443 Arg CA . 27787 1 31 . 1 . 1 19 19 ARG CB C 13 33.246 0.018 . 1 . . . . . 443 Arg CB . 27787 1 32 . 1 . 1 19 19 ARG N N 15 125.494 0.046 . 1 . . . . . 443 Arg N . 27787 1 33 . 1 . 1 20 20 MET H H 1 7.997 0.005 . 1 . . . . . 444 Met H . 27787 1 34 . 1 . 1 20 20 MET C C 13 173.942 0.004 . 1 . . . . . 444 Met C . 27787 1 35 . 1 . 1 20 20 MET CB C 13 37.618 0.034 . 1 . . . . . 444 Met CB . 27787 1 36 . 1 . 1 20 20 MET N N 15 119.845 0.019 . 1 . . . . . 444 Met N . 27787 1 37 . 1 . 1 21 21 TYR H H 1 7.671 0.007 . 1 . . . . . 445 Tyr H . 27787 1 38 . 1 . 1 21 21 TYR CA C 13 56.200 0.004 . 1 . . . . . 445 Tyr CA . 27787 1 39 . 1 . 1 21 21 TYR CB C 13 37.965 0.030 . 1 . . . . . 445 Tyr CB . 27787 1 40 . 1 . 1 21 21 TYR N N 15 114.988 0.019 . 1 . . . . . 445 Tyr N . 27787 1 41 . 1 . 1 22 22 PHE H H 1 8.643 0.007 . 1 . . . . . 446 Phe H . 27787 1 42 . 1 . 1 22 22 PHE CA C 13 59.756 0.016 . 1 . . . . . 446 Phe CA . 27787 1 43 . 1 . 1 22 22 PHE CB C 13 41.217 0.000 . 1 . . . . . 446 Phe CB . 27787 1 44 . 1 . 1 22 22 PHE N N 15 116.402 0.027 . 1 . . . . . 446 Phe N . 27787 1 45 . 1 . 1 23 23 GLU C C 13 172.019 0.000 . 1 . . . . . 447 Glu C . 27787 1 46 . 1 . 1 23 23 GLU CA C 13 54.838 0.000 . 1 . . . . . 447 Glu CA . 27787 1 47 . 1 . 1 23 23 GLU CB C 13 33.411 0.000 . 1 . . . . . 447 Glu CB . 27787 1 48 . 1 . 1 26 26 HIS H H 1 6.759 0.010 . 1 . . . . . 450 His H . 27787 1 49 . 1 . 1 26 26 HIS C C 13 173.120 0.013 . 1 . . . . . 450 His C . 27787 1 50 . 1 . 1 26 26 HIS CA C 13 55.071 0.014 . 1 . . . . . 450 His CA . 27787 1 51 . 1 . 1 26 26 HIS CB C 13 33.437 0.036 . 1 . . . . . 450 His CB . 27787 1 52 . 1 . 1 26 26 HIS N N 15 118.316 0.113 . 1 . . . . . 450 His N . 27787 1 53 . 1 . 1 27 27 TYR H H 1 8.204 0.012 . 1 . . . . . 451 Tyr H . 27787 1 54 . 1 . 1 27 27 TYR C C 13 173.343 0.022 . 1 . . . . . 451 Tyr C . 27787 1 55 . 1 . 1 27 27 TYR CA C 13 56.957 0.015 . 1 . . . . . 451 Tyr CA . 27787 1 56 . 1 . 1 27 27 TYR CB C 13 41.643 0.000 . 1 . . . . . 451 Tyr CB . 27787 1 57 . 1 . 1 27 27 TYR N N 15 123.978 0.106 . 1 . . . . . 451 Tyr N . 27787 1 58 . 1 . 1 28 28 THR H H 1 8.583 0.014 . 1 . . . . . 452 Thr H . 27787 1 59 . 1 . 1 28 28 THR C C 13 173.911 0.005 . 1 . . . . . 452 Thr C . 27787 1 60 . 1 . 1 28 28 THR CA C 13 61.685 0.053 . 1 . . . . . 452 Thr CA . 27787 1 61 . 1 . 1 28 28 THR CB C 13 70.026 0.020 . 1 . . . . . 452 Thr CB . 27787 1 62 . 1 . 1 28 28 THR N N 15 120.852 0.062 . 1 . . . . . 452 Thr N . 27787 1 63 . 1 . 1 29 29 VAL H H 1 8.953 0.006 . 1 . . . . . 453 Val H . 27787 1 64 . 1 . 1 29 29 VAL C C 13 174.080 0.000 . 1 . . . . . 453 Val C . 27787 1 65 . 1 . 1 29 29 VAL CA C 13 57.821 0.022 . 1 . . . . . 453 Val CA . 27787 1 66 . 1 . 1 29 29 VAL CB C 13 35.012 0.058 . 1 . . . . . 453 Val CB . 27787 1 67 . 1 . 1 29 29 VAL N N 15 120.159 0.021 . 1 . . . . . 453 Val N . 27787 1 68 . 1 . 1 30 30 MET H H 1 8.502 0.007 . 1 . . . . . 454 Met H . 27787 1 69 . 1 . 1 30 30 MET C C 13 179.820 0.002 . 1 . . . . . 454 Met C . 27787 1 70 . 1 . 1 30 30 MET CA C 13 53.596 0.007 . 1 . . . . . 454 Met CA . 27787 1 71 . 1 . 1 30 30 MET CB C 13 33.011 0.000 . 1 . . . . . 454 Met CB . 27787 1 72 . 1 . 1 30 30 MET N N 15 119.732 0.024 . 1 . . . . . 454 Met N . 27787 1 73 . 1 . 1 31 31 GLU H H 1 8.468 0.006 . 1 . . . . . 455 Glu H . 27787 1 74 . 1 . 1 31 31 GLU C C 13 174.478 0.014 . 1 . . . . . 455 Glu C . 27787 1 75 . 1 . 1 31 31 GLU CA C 13 59.033 0.002 . 1 . . . . . 455 Glu CA . 27787 1 76 . 1 . 1 31 31 GLU CB C 13 29.756 0.023 . 1 . . . . . 455 Glu CB . 27787 1 77 . 1 . 1 31 31 GLU N N 15 120.196 0.021 . 1 . . . . . 455 Glu N . 27787 1 78 . 1 . 1 32 32 ASN H H 1 7.398 0.008 . 1 . . . . . 456 Asn H . 27787 1 79 . 1 . 1 32 32 ASN C C 13 176.525 0.009 . 1 . . . . . 456 Asn C . 27787 1 80 . 1 . 1 32 32 ASN CA C 13 52.228 0.012 . 1 . . . . . 456 Asn CA . 27787 1 81 . 1 . 1 32 32 ASN CB C 13 37.340 0.018 . 1 . . . . . 456 Asn CB . 27787 1 82 . 1 . 1 32 32 ASN N N 15 109.790 0.040 . 1 . . . . . 456 Asn N . 27787 1 83 . 1 . 1 33 33 CYS H H 1 7.565 0.006 . 1 . . . . . 457 Cys H . 27787 1 84 . 1 . 1 33 33 CYS C C 13 175.182 0.002 . 1 . . . . . 457 Cys C . 27787 1 85 . 1 . 1 33 33 CYS CA C 13 59.541 0.010 . 1 . . . . . 457 Cys CA . 27787 1 86 . 1 . 1 33 33 CYS CB C 13 29.255 0.016 . 1 . . . . . 457 Cys CB . 27787 1 87 . 1 . 1 33 33 CYS N N 15 115.304 0.024 . 1 . . . . . 457 Cys N . 27787 1 88 . 1 . 1 34 34 GLY H H 1 9.170 0.009 . 1 . . . . . 458 Gly H . 27787 1 89 . 1 . 1 34 34 GLY C C 13 173.058 0.002 . 1 . . . . . 458 Gly C . 27787 1 90 . 1 . 1 34 34 GLY CA C 13 46.817 0.004 . 1 . . . . . 458 Gly CA . 27787 1 91 . 1 . 1 34 34 GLY N N 15 116.662 0.034 . 1 . . . . . 458 Gly N . 27787 1 92 . 1 . 1 35 35 GLU H H 1 8.101 0.008 . 1 . . . . . 459 Glu H . 27787 1 93 . 1 . 1 35 35 GLU C C 13 174.431 0.004 . 1 . . . . . 459 Glu C . 27787 1 94 . 1 . 1 35 35 GLU CA C 13 54.167 0.025 . 1 . . . . . 459 Glu CA . 27787 1 95 . 1 . 1 35 35 GLU CB C 13 34.020 0.037 . 1 . . . . . 459 Glu CB . 27787 1 96 . 1 . 1 35 35 GLU N N 15 121.152 0.023 . 1 . . . . . 459 Glu N . 27787 1 97 . 1 . 1 36 36 PHE H H 1 8.432 0.006 . 1 . . . . . 460 Phe H . 27787 1 98 . 1 . 1 36 36 PHE C C 13 171.532 0.008 . 1 . . . . . 460 Phe C . 27787 1 99 . 1 . 1 36 36 PHE CA C 13 55.575 0.024 . 1 . . . . . 460 Phe CA . 27787 1 100 . 1 . 1 36 36 PHE CB C 13 41.635 0.000 . 1 . . . . . 460 Phe CB . 27787 1 101 . 1 . 1 36 36 PHE N N 15 116.671 0.016 . 1 . . . . . 460 Phe N . 27787 1 102 . 1 . 1 37 37 GLU H H 1 8.128 0.008 . 1 . . . . . 461 Glu H . 27787 1 103 . 1 . 1 37 37 GLU C C 13 174.034 0.000 . 1 . . . . . 461 Glu C . 27787 1 104 . 1 . 1 37 37 GLU CA C 13 54.969 0.005 . 1 . . . . . 461 Glu CA . 27787 1 105 . 1 . 1 37 37 GLU CB C 13 33.415 0.037 . 1 . . . . . 461 Glu CB . 27787 1 106 . 1 . 1 37 37 GLU N N 15 119.416 0.019 . 1 . . . . . 461 Glu N . 27787 1 107 . 1 . 1 38 38 VAL H H 1 8.322 0.008 . 1 . . . . . 462 Val H . 27787 1 108 . 1 . 1 38 38 VAL C C 13 173.052 0.000 . 1 . . . . . 462 Val C . 27787 1 109 . 1 . 1 38 38 VAL CA C 13 60.592 0.000 . 1 . . . . . 462 Val CA . 27787 1 110 . 1 . 1 38 38 VAL CB C 13 32.637 0.000 . 1 . . . . . 462 Val CB . 27787 1 111 . 1 . 1 38 38 VAL N N 15 125.970 0.036 . 1 . . . . . 462 Val N . 27787 1 112 . 1 . 1 39 39 ARG H H 1 7.670 0.006 . 1 . . . . . 463 Arg H . 27787 1 113 . 1 . 1 39 39 ARG C C 13 173.565 0.006 . 1 . . . . . 463 Arg C . 27787 1 114 . 1 . 1 39 39 ARG CA C 13 55.318 0.020 . 1 . . . . . 463 Arg CA . 27787 1 115 . 1 . 1 39 39 ARG CB C 13 33.964 0.032 . 1 . . . . . 463 Arg CB . 27787 1 116 . 1 . 1 39 39 ARG N N 15 125.309 0.025 . 1 . . . . . 463 Arg N . 27787 1 117 . 1 . 1 40 40 VAL H H 1 8.684 0.007 . 1 . . . . . 464 Val H . 27787 1 118 . 1 . 1 40 40 VAL C C 13 174.493 0.000 . 1 . . . . . 464 Val C . 27787 1 119 . 1 . 1 40 40 VAL CA C 13 60.934 0.011 . 1 . . . . . 464 Val CA . 27787 1 120 . 1 . 1 40 40 VAL CB C 13 34.870 0.026 . 1 . . . . . 464 Val CB . 27787 1 121 . 1 . 1 40 40 VAL N N 15 126.523 0.051 . 1 . . . . . 464 Val N . 27787 1 122 . 1 . 1 41 41 VAL H H 1 8.462 0.001 . 1 . . . . . 465 Val H . 27787 1 123 . 1 . 1 41 41 VAL C C 13 173.322 0.004 . 1 . . . . . 465 Val C . 27787 1 124 . 1 . 1 41 41 VAL CA C 13 58.537 0.009 . 1 . . . . . 465 Val CA . 27787 1 125 . 1 . 1 41 41 VAL CB C 13 34.809 0.000 . 1 . . . . . 465 Val CB . 27787 1 126 . 1 . 1 41 41 VAL N N 15 118.632 0.011 . 1 . . . . . 465 Val N . 27787 1 127 . 1 . 1 42 42 ARG H H 1 7.927 0.002 . 1 . . . . . 466 Arg H . 27787 1 128 . 1 . 1 42 42 ARG C C 13 174.677 0.016 . 1 . . . . . 466 Arg C . 27787 1 129 . 1 . 1 42 42 ARG CA C 13 52.985 0.008 . 1 . . . . . 466 Arg CA . 27787 1 130 . 1 . 1 42 42 ARG CB C 13 33.400 0.015 . 1 . . . . . 466 Arg CB . 27787 1 131 . 1 . 1 42 42 ARG N N 15 116.511 0.026 . 1 . . . . . 466 Arg N . 27787 1 132 . 1 . 1 43 43 ARG H H 1 8.981 0.007 . 1 . . . . . 467 Arg H . 27787 1 133 . 1 . 1 43 43 ARG C C 13 175.104 0.007 . 1 . . . . . 467 Arg C . 27787 1 134 . 1 . 1 43 43 ARG CA C 13 53.011 0.012 . 1 . . . . . 467 Arg CA . 27787 1 135 . 1 . 1 43 43 ARG CB C 13 33.677 0.037 . 1 . . . . . 467 Arg CB . 27787 1 136 . 1 . 1 43 43 ARG N N 15 123.372 0.037 . 1 . . . . . 467 Arg N . 27787 1 137 . 1 . 1 44 44 GLY H H 1 8.479 0.006 . 1 . . . . . 468 Gly H . 27787 1 138 . 1 . 1 44 44 GLY C C 13 173.196 0.012 . 1 . . . . . 468 Gly C . 27787 1 139 . 1 . 1 44 44 GLY CA C 13 44.586 0.028 . 1 . . . . . 468 Gly CA . 27787 1 140 . 1 . 1 44 44 GLY N N 15 110.252 0.065 . 1 . . . . . 468 Gly N . 27787 1 141 . 1 . 1 45 45 ASP H H 1 7.703 0.007 . 1 . . . . . 469 Asp H . 27787 1 142 . 1 . 1 45 45 ASP C C 13 176.176 0.000 . 1 . . . . . 469 Asp C . 27787 1 143 . 1 . 1 45 45 ASP CA C 13 54.809 0.013 . 1 . . . . . 469 Asp CA . 27787 1 144 . 1 . 1 45 45 ASP CB C 13 40.863 0.022 . 1 . . . . . 469 Asp CB . 27787 1 145 . 1 . 1 45 45 ASP N N 15 123.287 0.016 . 1 . . . . . 469 Asp N . 27787 1 146 . 1 . 1 46 46 ILE H H 1 8.252 0.009 . 1 . . . . . 470 Ile H . 27787 1 147 . 1 . 1 46 46 ILE C C 13 176.122 0.024 . 1 . . . . . 470 Ile C . 27787 1 148 . 1 . 1 46 46 ILE CA C 13 59.828 0.010 . 1 . . . . . 470 Ile CA . 27787 1 149 . 1 . 1 46 46 ILE CB C 13 38.357 0.074 . 1 . . . . . 470 Ile CB . 27787 1 150 . 1 . 1 46 46 ILE N N 15 121.190 0.020 . 1 . . . . . 470 Ile N . 27787 1 151 . 1 . 1 47 47 SER H H 1 8.616 0.002 . 1 . . . . . 471 Ser H . 27787 1 152 . 1 . 1 47 47 SER CA C 13 60.300 0.017 . 1 . . . . . 471 Ser CA . 27787 1 153 . 1 . 1 47 47 SER CB C 13 64.241 0.000 . 1 . . . . . 471 Ser CB . 27787 1 154 . 1 . 1 47 47 SER N N 15 117.774 0.020 . 1 . . . . . 471 Ser N . 27787 1 155 . 1 . 1 48 48 THR H H 1 7.066 0.007 . 1 . . . . . 472 Thr H . 27787 1 156 . 1 . 1 48 48 THR C C 13 174.534 0.004 . 1 . . . . . 472 Thr C . 27787 1 157 . 1 . 1 48 48 THR CA C 13 59.599 0.010 . 1 . . . . . 472 Thr CA . 27787 1 158 . 1 . 1 48 48 THR CB C 13 71.468 0.019 . 1 . . . . . 472 Thr CB . 27787 1 159 . 1 . 1 48 48 THR N N 15 111.258 0.041 . 1 . . . . . 472 Thr N . 27787 1 160 . 1 . 1 49 49 TYR H H 1 8.716 0.008 . 1 . . . . . 473 Tyr H . 27787 1 161 . 1 . 1 49 49 TYR C C 13 175.183 0.024 . 1 . . . . . 473 Tyr C . 27787 1 162 . 1 . 1 49 49 TYR CA C 13 58.664 0.009 . 1 . . . . . 473 Tyr CA . 27787 1 163 . 1 . 1 49 49 TYR CB C 13 39.315 0.015 . 1 . . . . . 473 Tyr CB . 27787 1 164 . 1 . 1 49 49 TYR N N 15 123.918 0.033 . 1 . . . . . 473 Tyr N . 27787 1 165 . 1 . 1 50 50 ALA H H 1 8.175 0.007 . 1 . . . . . 474 Ala H . 27787 1 166 . 1 . 1 50 50 ALA C C 13 174.133 0.008 . 1 . . . . . 474 Ala C . 27787 1 167 . 1 . 1 50 50 ALA CA C 13 50.453 0.009 . 1 . . . . . 474 Ala CA . 27787 1 168 . 1 . 1 50 50 ALA CB C 13 23.395 0.017 . 1 . . . . . 474 Ala CB . 27787 1 169 . 1 . 1 50 50 ALA N N 15 127.505 0.048 . 1 . . . . . 474 Ala N . 27787 1 170 . 1 . 1 51 51 SER H H 1 9.113 0.007 . 1 . . . . . 475 Ser H . 27787 1 171 . 1 . 1 51 51 SER C C 13 171.316 0.004 . 1 . . . . . 475 Ser C . 27787 1 172 . 1 . 1 51 51 SER CA C 13 57.462 0.034 . 1 . . . . . 475 Ser CA . 27787 1 173 . 1 . 1 51 51 SER CB C 13 67.369 0.019 . 1 . . . . . 475 Ser CB . 27787 1 174 . 1 . 1 51 51 SER N N 15 112.736 0.032 . 1 . . . . . 475 Ser N . 27787 1 175 . 1 . 1 52 52 VAL H H 1 8.565 0.007 . 1 . . . . . 476 Val H . 27787 1 176 . 1 . 1 52 52 VAL C C 13 171.114 0.000 . 1 . . . . . 476 Val C . 27787 1 177 . 1 . 1 52 52 VAL CA C 13 61.405 0.007 . 1 . . . . . 476 Val CA . 27787 1 178 . 1 . 1 52 52 VAL CB C 13 34.354 0.061 . 1 . . . . . 476 Val CB . 27787 1 179 . 1 . 1 52 52 VAL N N 15 116.755 0.021 . 1 . . . . . 476 Val N . 27787 1 180 . 1 . 1 53 53 GLU H H 1 7.967 0.007 . 1 . . . . . 477 Glu H . 27787 1 181 . 1 . 1 53 53 GLU C C 13 174.273 0.004 . 1 . . . . . 477 Glu C . 27787 1 182 . 1 . 1 53 53 GLU CA C 13 55.782 0.004 . 1 . . . . . 477 Glu CA . 27787 1 183 . 1 . 1 53 53 GLU CB C 13 32.075 0.065 . 1 . . . . . 477 Glu CB . 27787 1 184 . 1 . 1 53 53 GLU N N 15 124.113 0.040 . 1 . . . . . 477 Glu N . 27787 1 185 . 1 . 1 54 54 TYR H H 1 7.958 0.007 . 1 . . . . . 478 Tyr H . 27787 1 186 . 1 . 1 54 54 TYR C C 13 174.559 0.005 . 1 . . . . . 478 Tyr C . 27787 1 187 . 1 . 1 54 54 TYR CB C 13 42.787 0.023 . 1 . . . . . 478 Tyr CB . 27787 1 188 . 1 . 1 54 54 TYR N N 15 113.305 0.031 . 1 . . . . . 478 Tyr N . 27787 1 189 . 1 . 1 55 55 GLU H H 1 8.713 0.008 . 1 . . . . . 479 Glu H . 27787 1 190 . 1 . 1 55 55 GLU C C 13 175.919 0.002 . 1 . . . . . 479 Glu C . 27787 1 191 . 1 . 1 55 55 GLU CA C 13 55.033 0.008 . 1 . . . . . 479 Glu CA . 27787 1 192 . 1 . 1 55 55 GLU CB C 13 32.638 0.055 . 1 . . . . . 479 Glu CB . 27787 1 193 . 1 . 1 55 55 GLU N N 15 113.803 0.029 . 1 . . . . . 479 Glu N . 27787 1 194 . 1 . 1 56 56 THR H H 1 8.665 0.007 . 1 . . . . . 480 Thr H . 27787 1 195 . 1 . 1 56 56 THR C C 13 174.547 0.002 . 1 . . . . . 480 Thr C . 27787 1 196 . 1 . 1 56 56 THR CA C 13 61.660 0.000 . 1 . . . . . 480 Thr CA . 27787 1 197 . 1 . 1 56 56 THR CB C 13 70.934 0.042 . 1 . . . . . 480 Thr CB . 27787 1 198 . 1 . 1 56 56 THR N N 15 112.979 0.036 . 1 . . . . . 480 Thr N . 27787 1 199 . 1 . 1 57 57 GLN H H 1 9.435 0.006 . 1 . . . . . 481 Gln H . 27787 1 200 . 1 . 1 57 57 GLN CA C 13 54.974 0.003 . 1 . . . . . 481 Gln CA . 27787 1 201 . 1 . 1 57 57 GLN CB C 13 33.517 0.000 . 1 . . . . . 481 Gln CB . 27787 1 202 . 1 . 1 57 57 GLN N N 15 121.244 0.020 . 1 . . . . . 481 Gln N . 27787 1 203 . 1 . 1 58 58 ASP H H 1 8.795 0.009 . 1 . . . . . 482 Asp H . 27787 1 204 . 1 . 1 58 58 ASP C C 13 177.266 0.001 . 1 . . . . . 482 Asp C . 27787 1 205 . 1 . 1 58 58 ASP CA C 13 56.420 0.001 . 1 . . . . . 482 Asp CA . 27787 1 206 . 1 . 1 58 58 ASP CB C 13 41.266 0.040 . 1 . . . . . 482 Asp CB . 27787 1 207 . 1 . 1 58 58 ASP N N 15 124.949 0.037 . 1 . . . . . 482 Asp N . 27787 1 208 . 1 . 1 59 59 GLY H H 1 8.363 0.006 . 1 . . . . . 483 Gly H . 27787 1 209 . 1 . 1 59 59 GLY C C 13 175.278 0.021 . 1 . . . . . 483 Gly C . 27787 1 210 . 1 . 1 59 59 GLY CA C 13 47.151 0.007 . 1 . . . . . 483 Gly CA . 27787 1 211 . 1 . 1 59 59 GLY N N 15 109.999 0.046 . 1 . . . . . 483 Gly N . 27787 1 212 . 1 . 1 60 60 THR H H 1 8.359 0.006 . 1 . . . . . 484 Thr H . 27787 1 213 . 1 . 1 60 60 THR C C 13 175.792 0.010 . 1 . . . . . 484 Thr C . 27787 1 214 . 1 . 1 60 60 THR CA C 13 63.038 0.030 . 1 . . . . . 484 Thr CA . 27787 1 215 . 1 . 1 60 60 THR CB C 13 69.616 0.077 . 1 . . . . . 484 Thr CB . 27787 1 216 . 1 . 1 60 60 THR N N 15 120.102 0.021 . 1 . . . . . 484 Thr N . 27787 1 217 . 1 . 1 61 61 ALA H H 1 8.535 0.001 . 1 . . . . . 485 Ala H . 27787 1 218 . 1 . 1 61 61 ALA C C 13 177.358 0.005 . 1 . . . . . 485 Ala C . 27787 1 219 . 1 . 1 61 61 ALA CA C 13 50.505 0.006 . 1 . . . . . 485 Ala CA . 27787 1 220 . 1 . 1 61 61 ALA CB C 13 20.235 0.000 . 1 . . . . . 485 Ala CB . 27787 1 221 . 1 . 1 61 61 ALA N N 15 123.905 0.034 . 1 . . . . . 485 Ala N . 27787 1 222 . 1 . 1 62 62 SER H H 1 9.589 0.008 . 1 . . . . . 486 Ser H . 27787 1 223 . 1 . 1 62 62 SER C C 13 174.031 0.014 . 1 . . . . . 486 Ser C . 27787 1 224 . 1 . 1 62 62 SER CA C 13 56.605 0.002 . 1 . . . . . 486 Ser CA . 27787 1 225 . 1 . 1 62 62 SER CB C 13 65.821 0.003 . 1 . . . . . 486 Ser CB . 27787 1 226 . 1 . 1 62 62 SER N N 15 115.579 0.022 . 1 . . . . . 486 Ser N . 27787 1 227 . 1 . 1 63 63 ALA H H 1 9.398 0.008 . 1 . . . . . 487 Ala H . 27787 1 228 . 1 . 1 63 63 ALA C C 13 179.261 0.007 . 1 . . . . . 487 Ala C . 27787 1 229 . 1 . 1 63 63 ALA CA C 13 52.196 0.004 . 1 . . . . . 487 Ala CA . 27787 1 230 . 1 . 1 63 63 ALA CB C 13 17.884 0.032 . 1 . . . . . 487 Ala CB . 27787 1 231 . 1 . 1 63 63 ALA N N 15 134.243 0.077 . 1 . . . . . 487 Ala N . 27787 1 232 . 1 . 1 64 64 GLY H H 1 8.701 0.008 . 1 . . . . . 488 Gly H . 27787 1 233 . 1 . 1 64 64 GLY C C 13 173.846 0.005 . 1 . . . . . 488 Gly C . 27787 1 234 . 1 . 1 64 64 GLY CA C 13 45.101 0.014 . 1 . . . . . 488 Gly CA . 27787 1 235 . 1 . 1 64 64 GLY N N 15 111.545 0.052 . 1 . . . . . 488 Gly N . 27787 1 236 . 1 . 1 65 65 THR H H 1 7.059 0.007 . 1 . . . . . 489 Thr H . 27787 1 237 . 1 . 1 65 65 THR C C 13 175.184 0.001 . 1 . . . . . 489 Thr C . 27787 1 238 . 1 . 1 65 65 THR CA C 13 62.403 0.013 . 1 . . . . . 489 Thr CA . 27787 1 239 . 1 . 1 65 65 THR CB C 13 69.617 0.025 . 1 . . . . . 489 Thr CB . 27787 1 240 . 1 . 1 65 65 THR N N 15 107.856 0.051 . 1 . . . . . 489 Thr N . 27787 1 241 . 1 . 1 66 66 ASP H H 1 8.774 0.002 . 1 . . . . . 490 Asp H . 27787 1 242 . 1 . 1 66 66 ASP C C 13 176.102 0.008 . 1 . . . . . 490 Asp C . 27787 1 243 . 1 . 1 66 66 ASP CA C 13 55.078 0.008 . 1 . . . . . 490 Asp CA . 27787 1 244 . 1 . 1 66 66 ASP CB C 13 43.985 0.001 . 1 . . . . . 490 Asp CB . 27787 1 245 . 1 . 1 66 66 ASP N N 15 118.216 0.020 . 1 . . . . . 490 Asp N . 27787 1 246 . 1 . 1 67 67 PHE H H 1 7.219 0.008 . 1 . . . . . 491 Phe H . 27787 1 247 . 1 . 1 67 67 PHE C C 13 171.217 0.000 . 1 . . . . . 491 Phe C . 27787 1 248 . 1 . 1 67 67 PHE CA C 13 55.699 0.017 . 1 . . . . . 491 Phe CA . 27787 1 249 . 1 . 1 67 67 PHE CB C 13 39.276 0.002 . 1 . . . . . 491 Phe CB . 27787 1 250 . 1 . 1 67 67 PHE N N 15 116.188 0.020 . 1 . . . . . 491 Phe N . 27787 1 251 . 1 . 1 68 68 VAL C C 13 176.083 0.008 . 1 . . . . . 492 Val C . 27787 1 252 . 1 . 1 68 68 VAL CA C 13 62.502 0.001 . 1 . . . . . 492 Val CA . 27787 1 253 . 1 . 1 68 68 VAL CB C 13 31.670 0.004 . 1 . . . . . 492 Val CB . 27787 1 254 . 1 . 1 69 69 GLY H H 1 8.644 0.010 . 1 . . . . . 493 Gly H . 27787 1 255 . 1 . 1 69 69 GLY C C 13 173.407 0.000 . 1 . . . . . 493 Gly C . 27787 1 256 . 1 . 1 69 69 GLY CA C 13 45.849 0.009 . 1 . . . . . 493 Gly CA . 27787 1 257 . 1 . 1 69 69 GLY N N 15 115.895 0.035 . 1 . . . . . 493 Gly N . 27787 1 258 . 1 . 1 70 70 ARG H H 1 8.432 0.009 . 1 . . . . . 494 Arg H . 27787 1 259 . 1 . 1 70 70 ARG CB C 13 35.631 0.080 . 1 . . . . . 494 Arg CB . 27787 1 260 . 1 . 1 70 70 ARG N N 15 121.903 0.035 . 1 . . . . . 494 Arg N . 27787 1 261 . 1 . 1 71 71 LYS H H 1 7.991 0.007 . 1 . . . . . 495 Lys H . 27787 1 262 . 1 . 1 71 71 LYS C C 13 175.472 0.005 . 1 . . . . . 495 Lys C . 27787 1 263 . 1 . 1 71 71 LYS CA C 13 54.769 0.016 . 1 . . . . . 495 Lys CA . 27787 1 264 . 1 . 1 71 71 LYS N N 15 122.620 0.033 . 1 . . . . . 495 Lys N . 27787 1 265 . 1 . 1 72 72 GLY H H 1 7.386 0.006 . 1 . . . . . 496 Gly H . 27787 1 266 . 1 . 1 72 72 GLY C C 13 170.066 0.001 . 1 . . . . . 496 Gly C . 27787 1 267 . 1 . 1 72 72 GLY CA C 13 45.684 0.007 . 1 . . . . . 496 Gly CA . 27787 1 268 . 1 . 1 72 72 GLY N N 15 109.101 0.044 . 1 . . . . . 496 Gly N . 27787 1 269 . 1 . 1 73 73 LEU H H 1 8.077 0.001 . 1 . . . . . 497 Leu H . 27787 1 270 . 1 . 1 73 73 LEU C C 13 175.700 0.022 . 1 . . . . . 497 Leu C . 27787 1 271 . 1 . 1 73 73 LEU CA C 13 54.209 0.010 . 1 . . . . . 497 Leu CA . 27787 1 272 . 1 . 1 73 73 LEU N N 15 122.126 0.025 . 1 . . . . . 497 Leu N . 27787 1 273 . 1 . 1 74 74 LEU H H 1 9.529 0.007 . 1 . . . . . 498 Leu H . 27787 1 274 . 1 . 1 74 74 LEU C C 13 174.779 0.006 . 1 . . . . . 498 Leu C . 27787 1 275 . 1 . 1 74 74 LEU CA C 13 53.037 0.007 . 1 . . . . . 498 Leu CA . 27787 1 276 . 1 . 1 74 74 LEU CB C 13 43.910 0.021 . 1 . . . . . 498 Leu CB . 27787 1 277 . 1 . 1 74 74 LEU N N 15 127.663 0.052 . 1 . . . . . 498 Leu N . 27787 1 278 . 1 . 1 75 75 SER H H 1 8.588 0.002 . 1 . . . . . 499 Ser H . 27787 1 279 . 1 . 1 75 75 SER C C 13 172.496 0.006 . 1 . . . . . 499 Ser C . 27787 1 280 . 1 . 1 75 75 SER CA C 13 57.367 0.008 . 1 . . . . . 499 Ser CA . 27787 1 281 . 1 . 1 75 75 SER CB C 13 64.770 0.053 . 1 . . . . . 499 Ser CB . 27787 1 282 . 1 . 1 75 75 SER N N 15 117.812 0.022 . 1 . . . . . 499 Ser N . 27787 1 283 . 1 . 1 76 76 PHE H H 1 9.109 0.007 . 1 . . . . . 500 Phe H . 27787 1 284 . 1 . 1 76 76 PHE C C 13 171.765 0.000 . 1 . . . . . 500 Phe C . 27787 1 285 . 1 . 1 76 76 PHE CA C 13 53.834 0.000 . 1 . . . . . 500 Phe CA . 27787 1 286 . 1 . 1 76 76 PHE CB C 13 38.997 0.000 . 1 . . . . . 500 Phe CB . 27787 1 287 . 1 . 1 76 76 PHE N N 15 122.983 0.029 . 1 . . . . . 500 Phe N . 27787 1 288 . 1 . 1 79 79 GLY H H 1 9.183 0.008 . 1 . . . . . 503 Gly H . 27787 1 289 . 1 . 1 79 79 GLY C C 13 173.952 0.004 . 1 . . . . . 503 Gly C . 27787 1 290 . 1 . 1 79 79 GLY CA C 13 45.312 0.004 . 1 . . . . . 503 Gly CA . 27787 1 291 . 1 . 1 79 79 GLY N N 15 111.633 0.029 . 1 . . . . . 503 Gly N . 27787 1 292 . 1 . 1 80 80 VAL H H 1 8.142 0.001 . 1 . . . . . 504 Val H . 27787 1 293 . 1 . 1 80 80 VAL C C 13 176.573 0.009 . 1 . . . . . 504 Val C . 27787 1 294 . 1 . 1 80 80 VAL CA C 13 63.066 0.005 . 1 . . . . . 504 Val CA . 27787 1 295 . 1 . 1 80 80 VAL CB C 13 31.929 0.000 . 1 . . . . . 504 Val CB . 27787 1 296 . 1 . 1 80 80 VAL N N 15 121.717 0.025 . 1 . . . . . 504 Val N . 27787 1 297 . 1 . 1 81 81 ASP H H 1 9.177 0.009 . 1 . . . . . 505 Asp H . 27787 1 298 . 1 . 1 81 81 ASP C C 13 174.334 0.001 . 1 . . . . . 505 Asp C . 27787 1 299 . 1 . 1 81 81 ASP CA C 13 53.289 0.018 . 1 . . . . . 505 Asp CA . 27787 1 300 . 1 . 1 81 81 ASP CB C 13 41.848 0.029 . 1 . . . . . 505 Asp CB . 27787 1 301 . 1 . 1 81 81 ASP N N 15 127.756 0.041 . 1 . . . . . 505 Asp N . 27787 1 302 . 1 . 1 82 82 GLU H H 1 7.522 0.007 . 1 . . . . . 506 Glu H . 27787 1 303 . 1 . 1 82 82 GLU C C 13 174.712 0.002 . 1 . . . . . 506 Glu C . 27787 1 304 . 1 . 1 82 82 GLU CA C 13 55.423 0.004 . 1 . . . . . 506 Glu CA . 27787 1 305 . 1 . 1 82 82 GLU CB C 13 32.877 0.036 . 1 . . . . . 506 Glu CB . 27787 1 306 . 1 . 1 82 82 GLU N N 15 115.434 0.026 . 1 . . . . . 506 Glu N . 27787 1 307 . 1 . 1 83 83 GLN H H 1 9.194 0.007 . 1 . . . . . 507 Gln H . 27787 1 308 . 1 . 1 83 83 GLN C C 13 173.656 0.006 . 1 . . . . . 507 Gln C . 27787 1 309 . 1 . 1 83 83 GLN CA C 13 54.843 0.009 . 1 . . . . . 507 Gln CA . 27787 1 310 . 1 . 1 83 83 GLN CB C 13 35.218 0.025 . 1 . . . . . 507 Gln CB . 27787 1 311 . 1 . 1 83 83 GLN N N 15 121.740 0.034 . 1 . . . . . 507 Gln N . 27787 1 312 . 1 . 1 84 84 ARG H H 1 8.254 0.006 . 1 . . . . . 508 Arg H . 27787 1 313 . 1 . 1 84 84 ARG C C 13 175.414 0.007 . 1 . . . . . 508 Arg C . 27787 1 314 . 1 . 1 84 84 ARG CA C 13 53.584 0.005 . 1 . . . . . 508 Arg CA . 27787 1 315 . 1 . 1 84 84 ARG CB C 13 33.616 0.000 . 1 . . . . . 508 Arg CB . 27787 1 316 . 1 . 1 84 84 ARG N N 15 118.156 0.029 . 1 . . . . . 508 Arg N . 27787 1 317 . 1 . 1 85 85 PHE H H 1 8.230 0.008 . 1 . . . . . 509 Phe H . 27787 1 318 . 1 . 1 85 85 PHE C C 13 172.240 0.002 . 1 . . . . . 509 Phe C . 27787 1 319 . 1 . 1 85 85 PHE CA C 13 55.606 0.003 . 1 . . . . . 509 Phe CA . 27787 1 320 . 1 . 1 85 85 PHE CB C 13 40.251 0.034 . 1 . . . . . 509 Phe CB . 27787 1 321 . 1 . 1 85 85 PHE N N 15 116.685 0.027 . 1 . . . . . 509 Phe N . 27787 1 322 . 1 . 1 86 86 ARG C C 13 175.649 0.007 . 1 . . . . . 510 Arg C . 27787 1 323 . 1 . 1 86 86 ARG CA C 13 54.512 0.011 . 1 . . . . . 510 Arg CA . 27787 1 324 . 1 . 1 86 86 ARG CB C 13 33.144 0.054 . 1 . . . . . 510 Arg CB . 27787 1 325 . 1 . 1 87 87 ILE H H 1 7.736 0.002 . 1 . . . . . 511 Ile H . 27787 1 326 . 1 . 1 87 87 ILE C C 13 174.504 0.009 . 1 . . . . . 511 Ile C . 27787 1 327 . 1 . 1 87 87 ILE CA C 13 56.627 0.006 . 1 . . . . . 511 Ile CA . 27787 1 328 . 1 . 1 87 87 ILE CB C 13 38.313 0.076 . 1 . . . . . 511 Ile CB . 27787 1 329 . 1 . 1 87 87 ILE N N 15 122.185 0.021 . 1 . . . . . 511 Ile N . 27787 1 330 . 1 . 1 88 88 GLU H H 1 9.488 0.007 . 1 . . . . . 512 Glu H . 27787 1 331 . 1 . 1 88 88 GLU C C 13 175.412 0.009 . 1 . . . . . 512 Glu C . 27787 1 332 . 1 . 1 88 88 GLU CA C 13 55.665 0.014 . 1 . . . . . 512 Glu CA . 27787 1 333 . 1 . 1 88 88 GLU CB C 13 31.238 0.026 . 1 . . . . . 512 Glu CB . 27787 1 334 . 1 . 1 88 88 GLU N N 15 126.112 0.052 . 1 . . . . . 512 Glu N . 27787 1 335 . 1 . 1 89 89 VAL H H 1 8.283 0.008 . 1 . . . . . 513 Val H . 27787 1 336 . 1 . 1 89 89 VAL C C 13 176.300 0.009 . 1 . . . . . 513 Val C . 27787 1 337 . 1 . 1 89 89 VAL CA C 13 62.314 0.008 . 1 . . . . . 513 Val CA . 27787 1 338 . 1 . 1 89 89 VAL CB C 13 33.988 0.071 . 1 . . . . . 513 Val CB . 27787 1 339 . 1 . 1 89 89 VAL N N 15 126.102 0.039 . 1 . . . . . 513 Val N . 27787 1 340 . 1 . 1 90 90 ILE H H 1 7.636 0.002 . 1 . . . . . 514 Ile H . 27787 1 341 . 1 . 1 90 90 ILE C C 13 173.111 0.000 . 1 . . . . . 514 Ile C . 27787 1 342 . 1 . 1 90 90 ILE CA C 13 61.741 0.010 . 1 . . . . . 514 Ile CA . 27787 1 343 . 1 . 1 90 90 ILE CB C 13 38.881 0.061 . 1 . . . . . 514 Ile CB . 27787 1 344 . 1 . 1 90 90 ILE N N 15 130.699 0.088 . 1 . . . . . 514 Ile N . 27787 1 345 . 1 . 1 91 91 ASP H H 1 8.790 0.006 . 1 . . . . . 515 Asp H . 27787 1 346 . 1 . 1 91 91 ASP C C 13 175.528 0.019 . 1 . . . . . 515 Asp C . 27787 1 347 . 1 . 1 91 91 ASP CA C 13 52.633 0.026 . 1 . . . . . 515 Asp CA . 27787 1 348 . 1 . 1 91 91 ASP CB C 13 41.890 0.052 . 1 . . . . . 515 Asp CB . 27787 1 349 . 1 . 1 91 91 ASP N N 15 126.974 0.064 . 1 . . . . . 515 Asp N . 27787 1 350 . 1 . 1 92 92 ASP H H 1 7.522 0.001 . 1 . . . . . 516 Asp H . 27787 1 351 . 1 . 1 92 92 ASP C C 13 174.657 0.000 . 1 . . . . . 516 Asp C . 27787 1 352 . 1 . 1 92 92 ASP CB C 13 42.955 0.007 . 1 . . . . . 516 Asp CB . 27787 1 353 . 1 . 1 92 92 ASP N N 15 122.741 0.031 . 1 . . . . . 516 Asp N . 27787 1 354 . 1 . 1 93 93 ASP CA C 13 53.168 0.023 . 1 . . . . . 517 Asp CA . 27787 1 355 . 1 . 1 93 93 ASP CB C 13 40.837 0.074 . 1 . . . . . 517 Asp CB . 27787 1 356 . 1 . 1 94 94 VAL H H 1 7.960 0.010 . 1 . . . . . 518 Val H . 27787 1 357 . 1 . 1 94 94 VAL C C 13 176.250 0.000 . 1 . . . . . 518 Val C . 27787 1 358 . 1 . 1 94 94 VAL CA C 13 61.814 0.001 . 1 . . . . . 518 Val CA . 27787 1 359 . 1 . 1 94 94 VAL CB C 13 33.932 0.015 . 1 . . . . . 518 Val CB . 27787 1 360 . 1 . 1 94 94 VAL N N 15 122.186 0.040 . 1 . . . . . 518 Val N . 27787 1 361 . 1 . 1 95 95 PHE H H 1 9.061 0.006 . 1 . . . . . 519 Phe H . 27787 1 362 . 1 . 1 95 95 PHE C C 13 173.874 0.002 . 1 . . . . . 519 Phe C . 27787 1 363 . 1 . 1 95 95 PHE CA C 13 59.118 0.008 . 1 . . . . . 519 Phe CA . 27787 1 364 . 1 . 1 95 95 PHE CB C 13 38.340 0.012 . 1 . . . . . 519 Phe CB . 27787 1 365 . 1 . 1 95 95 PHE N N 15 131.511 0.068 . 1 . . . . . 519 Phe N . 27787 1 366 . 1 . 1 96 96 GLU H H 1 7.176 0.004 . 1 . . . . . 520 Glu H . 27787 1 367 . 1 . 1 96 96 GLU C C 13 174.481 0.004 . 1 . . . . . 520 Glu C . 27787 1 368 . 1 . 1 96 96 GLU CA C 13 54.355 0.012 . 1 . . . . . 520 Glu CA . 27787 1 369 . 1 . 1 96 96 GLU CB C 13 36.749 0.070 . 1 . . . . . 520 Glu CB . 27787 1 370 . 1 . 1 96 96 GLU N N 15 129.746 0.022 . 1 . . . . . 520 Glu N . 27787 1 371 . 1 . 1 97 97 GLU H H 1 7.936 0.004 . 1 . . . . . 521 Glu H . 27787 1 372 . 1 . 1 97 97 GLU C C 13 175.684 0.004 . 1 . . . . . 521 Glu C . 27787 1 373 . 1 . 1 97 97 GLU CA C 13 55.380 0.026 . 1 . . . . . 521 Glu CA . 27787 1 374 . 1 . 1 97 97 GLU CB C 13 30.409 0.009 . 1 . . . . . 521 Glu CB . 27787 1 375 . 1 . 1 97 97 GLU N N 15 116.291 0.038 . 1 . . . . . 521 Glu N . 27787 1 376 . 1 . 1 98 98 ASP H H 1 8.420 0.010 . 1 . . . . . 522 Asp H . 27787 1 377 . 1 . 1 98 98 ASP C C 13 176.014 0.004 . 1 . . . . . 522 Asp C . 27787 1 378 . 1 . 1 98 98 ASP CA C 13 56.321 0.021 . 1 . . . . . 522 Asp CA . 27787 1 379 . 1 . 1 98 98 ASP CB C 13 39.990 0.007 . 1 . . . . . 522 Asp CB . 27787 1 380 . 1 . 1 98 98 ASP N N 15 121.578 0.039 . 1 . . . . . 522 Asp N . 27787 1 381 . 1 . 1 99 99 GLU H H 1 7.684 0.002 . 1 . . . . . 523 Glu H . 27787 1 382 . 1 . 1 99 99 GLU C C 13 174.616 0.000 . 1 . . . . . 523 Glu C . 27787 1 383 . 1 . 1 99 99 GLU CA C 13 54.894 0.008 . 1 . . . . . 523 Glu CA . 27787 1 384 . 1 . 1 99 99 GLU CB C 13 35.762 0.074 . 1 . . . . . 523 Glu CB . 27787 1 385 . 1 . 1 99 99 GLU N N 15 122.099 0.025 . 1 . . . . . 523 Glu N . 27787 1 386 . 1 . 1 100 100 CYS H H 1 8.223 0.010 . 1 . . . . . 524 Cys H . 27787 1 387 . 1 . 1 100 100 CYS C C 13 174.274 0.002 . 1 . . . . . 524 Cys C . 27787 1 388 . 1 . 1 100 100 CYS CA C 13 54.676 0.038 . 1 . . . . . 524 Cys CA . 27787 1 389 . 1 . 1 100 100 CYS CB C 13 47.642 0.025 . 1 . . . . . 524 Cys CB . 27787 1 390 . 1 . 1 100 100 CYS N N 15 115.708 0.032 . 1 . . . . . 524 Cys N . 27787 1 391 . 1 . 1 101 101 PHE H H 1 9.018 0.006 . 1 . . . . . 525 Phe H . 27787 1 392 . 1 . 1 101 101 PHE C C 13 170.131 0.003 . 1 . . . . . 525 Phe C . 27787 1 393 . 1 . 1 101 101 PHE CA C 13 56.303 0.016 . 1 . . . . . 525 Phe CA . 27787 1 394 . 1 . 1 101 101 PHE CB C 13 39.987 0.000 . 1 . . . . . 525 Phe CB . 27787 1 395 . 1 . 1 101 101 PHE N N 15 121.651 0.072 . 1 . . . . . 525 Phe N . 27787 1 396 . 1 . 1 102 102 TYR H H 1 8.594 0.010 . 1 . . . . . 526 Tyr H . 27787 1 397 . 1 . 1 102 102 TYR C C 13 175.448 0.013 . 1 . . . . . 526 Tyr C . 27787 1 398 . 1 . 1 102 102 TYR CA C 13 55.652 0.008 . 1 . . . . . 526 Tyr CA . 27787 1 399 . 1 . 1 102 102 TYR CB C 13 42.573 0.008 . 1 . . . . . 526 Tyr CB . 27787 1 400 . 1 . 1 102 102 TYR N N 15 115.181 0.036 . 1 . . . . . 526 Tyr N . 27787 1 401 . 1 . 1 103 103 ILE H H 1 8.583 0.003 . 1 . . . . . 527 Ile H . 27787 1 402 . 1 . 1 103 103 ILE C C 13 174.123 0.004 . 1 . . . . . 527 Ile C . 27787 1 403 . 1 . 1 103 103 ILE CA C 13 60.723 0.022 . 1 . . . . . 527 Ile CA . 27787 1 404 . 1 . 1 103 103 ILE CB C 13 40.409 0.000 . 1 . . . . . 527 Ile CB . 27787 1 405 . 1 . 1 103 103 ILE N N 15 118.237 0.040 . 1 . . . . . 527 Ile N . 27787 1 406 . 1 . 1 104 104 ARG H H 1 9.450 0.007 . 1 . . . . . 528 Arg H . 27787 1 407 . 1 . 1 104 104 ARG C C 13 175.545 0.002 . 1 . . . . . 528 Arg C . 27787 1 408 . 1 . 1 104 104 ARG CA C 13 54.984 0.010 . 1 . . . . . 528 Arg CA . 27787 1 409 . 1 . 1 104 104 ARG CB C 13 34.665 0.024 . 1 . . . . . 528 Arg CB . 27787 1 410 . 1 . 1 104 104 ARG N N 15 126.118 0.048 . 1 . . . . . 528 Arg N . 27787 1 411 . 1 . 1 105 105 LEU H H 1 8.045 0.002 . 1 . . . . . 529 Leu H . 27787 1 412 . 1 . 1 105 105 LEU C C 13 176.507 0.003 . 1 . . . . . 529 Leu C . 27787 1 413 . 1 . 1 105 105 LEU CA C 13 53.590 0.009 . 1 . . . . . 529 Leu CA . 27787 1 414 . 1 . 1 105 105 LEU CB C 13 44.190 0.001 . 1 . . . . . 529 Leu CB . 27787 1 415 . 1 . 1 105 105 LEU N N 15 122.046 0.027 . 1 . . . . . 529 Leu N . 27787 1 416 . 1 . 1 106 106 PHE H H 1 8.853 0.007 . 1 . . . . . 530 Phe H . 27787 1 417 . 1 . 1 106 106 PHE C C 13 171.081 0.005 . 1 . . . . . 530 Phe C . 27787 1 418 . 1 . 1 106 106 PHE CA C 13 56.118 0.013 . 1 . . . . . 530 Phe CA . 27787 1 419 . 1 . 1 106 106 PHE CB C 13 39.767 0.020 . 1 . . . . . 530 Phe CB . 27787 1 420 . 1 . 1 106 106 PHE N N 15 116.231 0.018 . 1 . . . . . 530 Phe N . 27787 1 421 . 1 . 1 107 107 ASN H H 1 9.101 0.008 . 1 . . . . . 531 Asn H . 27787 1 422 . 1 . 1 107 107 ASN C C 13 171.449 0.000 . 1 . . . . . 531 Asn C . 27787 1 423 . 1 . 1 107 107 ASN CA C 13 53.367 0.000 . 1 . . . . . 531 Asn CA . 27787 1 424 . 1 . 1 107 107 ASN CB C 13 37.354 0.000 . 1 . . . . . 531 Asn CB . 27787 1 425 . 1 . 1 107 107 ASN N N 15 114.764 0.025 . 1 . . . . . 531 Asn N . 27787 1 426 . 1 . 1 109 109 SER H H 1 8.347 0.006 . 1 . . . . . 533 Ser H . 27787 1 427 . 1 . 1 109 109 SER C C 13 173.608 0.001 . 1 . . . . . 533 Ser C . 27787 1 428 . 1 . 1 109 109 SER CA C 13 58.557 0.009 . 1 . . . . . 533 Ser CA . 27787 1 429 . 1 . 1 109 109 SER CB C 13 63.610 0.018 . 1 . . . . . 533 Ser CB . 27787 1 430 . 1 . 1 109 109 SER N N 15 116.201 0.020 . 1 . . . . . 533 Ser N . 27787 1 431 . 1 . 1 110 110 GLU H H 1 8.293 0.007 . 1 . . . . . 534 Glu H . 27787 1 432 . 1 . 1 110 110 GLU C C 13 177.953 0.000 . 1 . . . . . 534 Glu C . 27787 1 433 . 1 . 1 110 110 GLU CB C 13 29.696 0.000 . 1 . . . . . 534 Glu CB . 27787 1 434 . 1 . 1 110 110 GLU N N 15 118.514 0.032 . 1 . . . . . 534 Glu N . 27787 1 435 . 1 . 1 112 112 VAL H H 1 7.731 0.007 . 1 . . . . . 536 Val H . 27787 1 436 . 1 . 1 112 112 VAL C C 13 175.203 0.003 . 1 . . . . . 536 Val C . 27787 1 437 . 1 . 1 112 112 VAL CA C 13 61.506 0.010 . 1 . . . . . 536 Val CA . 27787 1 438 . 1 . 1 112 112 VAL CB C 13 32.468 0.033 . 1 . . . . . 536 Val CB . 27787 1 439 . 1 . 1 112 112 VAL N N 15 119.680 0.017 . 1 . . . . . 536 Val N . 27787 1 440 . 1 . 1 113 113 LYS H H 1 8.714 0.008 . 1 . . . . . 537 Lys H . 27787 1 441 . 1 . 1 113 113 LYS C C 13 175.720 0.002 . 1 . . . . . 537 Lys C . 27787 1 442 . 1 . 1 113 113 LYS CA C 13 54.019 0.069 . 1 . . . . . 537 Lys CA . 27787 1 443 . 1 . 1 113 113 LYS CB C 13 34.802 0.007 . 1 . . . . . 537 Lys CB . 27787 1 444 . 1 . 1 113 113 LYS N N 15 127.351 0.061 . 1 . . . . . 537 Lys N . 27787 1 445 . 1 . 1 114 114 LEU CB C 13 41.653 0.013 . 1 . . . . . 538 Leu CB . 27787 1 446 . 1 . 1 115 115 ALA H H 1 8.627 0.008 . 1 . . . . . 539 Ala H . 27787 1 447 . 1 . 1 115 115 ALA C C 13 173.645 0.003 . 1 . . . . . 539 Ala C . 27787 1 448 . 1 . 1 115 115 ALA CA C 13 49.301 0.007 . 1 . . . . . 539 Ala CA . 27787 1 449 . 1 . 1 115 115 ALA CB C 13 21.822 0.008 . 1 . . . . . 539 Ala CB . 27787 1 450 . 1 . 1 115 115 ALA N N 15 128.477 0.065 . 1 . . . . . 539 Ala N . 27787 1 451 . 1 . 1 116 116 VAL H H 1 7.645 0.007 . 1 . . . . . 540 Val H . 27787 1 452 . 1 . 1 116 116 VAL C C 13 175.820 0.000 . 1 . . . . . 540 Val C . 27787 1 453 . 1 . 1 116 116 VAL CA C 13 60.575 0.000 . 1 . . . . . 540 Val CA . 27787 1 454 . 1 . 1 116 116 VAL CB C 13 33.006 0.000 . 1 . . . . . 540 Val CB . 27787 1 455 . 1 . 1 116 116 VAL N N 15 116.169 0.021 . 1 . . . . . 540 Val N . 27787 1 456 . 1 . 1 118 118 MET H H 1 9.199 0.011 . 1 . . . . . 542 Met H . 27787 1 457 . 1 . 1 118 118 MET CB C 13 31.096 0.000 . 1 . . . . . 542 Met CB . 27787 1 458 . 1 . 1 118 118 MET N N 15 121.281 0.063 . 1 . . . . . 542 Met N . 27787 1 459 . 1 . 1 119 119 ILE H H 1 7.737 0.009 . 1 . . . . . 543 Ile H . 27787 1 460 . 1 . 1 119 119 ILE C C 13 175.117 0.011 . 1 . . . . . 543 Ile C . 27787 1 461 . 1 . 1 119 119 ILE CA C 13 60.269 0.013 . 1 . . . . . 543 Ile CA . 27787 1 462 . 1 . 1 119 119 ILE CB C 13 41.638 0.039 . 1 . . . . . 543 Ile CB . 27787 1 463 . 1 . 1 119 119 ILE N N 15 120.719 0.038 . 1 . . . . . 543 Ile N . 27787 1 464 . 1 . 1 120 120 ALA H H 1 9.314 0.009 . 1 . . . . . 544 Ala H . 27787 1 465 . 1 . 1 120 120 ALA C C 13 177.020 0.004 . 1 . . . . . 544 Ala C . 27787 1 466 . 1 . 1 120 120 ALA CA C 13 49.556 0.013 . 1 . . . . . 544 Ala CA . 27787 1 467 . 1 . 1 120 120 ALA CB C 13 17.971 0.070 . 1 . . . . . 544 Ala CB . 27787 1 468 . 1 . 1 120 120 ALA N N 15 130.946 0.084 . 1 . . . . . 544 Ala N . 27787 1 469 . 1 . 1 121 121 THR H H 1 8.050 0.002 . 1 . . . . . 545 Thr H . 27787 1 470 . 1 . 1 121 121 THR C C 13 172.753 0.007 . 1 . . . . . 545 Thr C . 27787 1 471 . 1 . 1 121 121 THR CA C 13 61.367 0.019 . 1 . . . . . 545 Thr CA . 27787 1 472 . 1 . 1 121 121 THR CB C 13 70.111 0.063 . 1 . . . . . 545 Thr CB . 27787 1 473 . 1 . 1 121 121 THR N N 15 114.708 0.040 . 1 . . . . . 545 Thr N . 27787 1 474 . 1 . 1 122 122 VAL H H 1 8.307 0.002 . 1 . . . . . 546 Val H . 27787 1 475 . 1 . 1 122 122 VAL C C 13 173.803 0.011 . 1 . . . . . 546 Val C . 27787 1 476 . 1 . 1 122 122 VAL CA C 13 59.688 0.037 . 1 . . . . . 546 Val CA . 27787 1 477 . 1 . 1 122 122 VAL CB C 13 32.196 0.004 . 1 . . . . . 546 Val CB . 27787 1 478 . 1 . 1 122 122 VAL N N 15 125.117 0.093 . 1 . . . . . 546 Val N . 27787 1 479 . 1 . 1 123 123 MET H H 1 8.785 0.004 . 1 . . . . . 547 Met H . 27787 1 480 . 1 . 1 123 123 MET C C 13 174.242 0.015 . 1 . . . . . 547 Met C . 27787 1 481 . 1 . 1 123 123 MET CA C 13 53.339 0.008 . 1 . . . . . 547 Met CA . 27787 1 482 . 1 . 1 123 123 MET CB C 13 35.452 0.006 . 1 . . . . . 547 Met CB . 27787 1 483 . 1 . 1 123 123 MET N N 15 126.672 0.054 . 1 . . . . . 547 Met N . 27787 1 484 . 1 . 1 124 124 ILE H H 1 9.184 0.009 . 1 . . . . . 548 Ile H . 27787 1 485 . 1 . 1 124 124 ILE C C 13 177.014 0.012 . 1 . . . . . 548 Ile C . 27787 1 486 . 1 . 1 124 124 ILE CA C 13 59.828 0.019 . 1 . . . . . 548 Ile CA . 27787 1 487 . 1 . 1 124 124 ILE CB C 13 39.648 0.051 . 1 . . . . . 548 Ile CB . 27787 1 488 . 1 . 1 124 124 ILE N N 15 124.747 0.044 . 1 . . . . . 548 Ile N . 27787 1 489 . 1 . 1 125 125 LEU H H 1 9.589 0.009 . 1 . . . . . 549 Leu H . 27787 1 490 . 1 . 1 125 125 LEU C C 13 175.826 0.007 . 1 . . . . . 549 Leu C . 27787 1 491 . 1 . 1 125 125 LEU CA C 13 53.099 0.019 . 1 . . . . . 549 Leu CA . 27787 1 492 . 1 . 1 125 125 LEU CB C 13 40.622 0.070 . 1 . . . . . 549 Leu CB . 27787 1 493 . 1 . 1 125 125 LEU N N 15 131.842 0.076 . 1 . . . . . 549 Leu N . 27787 1 494 . 1 . 1 126 126 ASP H H 1 8.730 0.006 . 1 . . . . . 550 Asp H . 27787 1 495 . 1 . 1 126 126 ASP C C 13 175.908 0.000 . 1 . . . . . 550 Asp C . 27787 1 496 . 1 . 1 126 126 ASP CA C 13 56.458 0.005 . 1 . . . . . 550 Asp CA . 27787 1 497 . 1 . 1 126 126 ASP CB C 13 45.286 0.068 . 1 . . . . . 550 Asp CB . 27787 1 498 . 1 . 1 126 126 ASP N N 15 125.793 0.048 . 1 . . . . . 550 Asp N . 27787 1 499 . 1 . 1 127 127 ASP H H 1 7.906 0.006 . 1 . . . . . 551 Asp H . 27787 1 500 . 1 . 1 127 127 ASP C C 13 176.059 0.000 . 1 . . . . . 551 Asp C . 27787 1 501 . 1 . 1 127 127 ASP CA C 13 52.736 0.021 . 1 . . . . . 551 Asp CA . 27787 1 502 . 1 . 1 127 127 ASP CB C 13 41.095 0.058 . 1 . . . . . 551 Asp CB . 27787 1 503 . 1 . 1 127 127 ASP N N 15 119.313 0.064 . 1 . . . . . 551 Asp N . 27787 1 504 . 1 . 1 128 128 ASP H H 1 8.025 0.008 . 1 . . . . . 552 Asp H . 27787 1 505 . 1 . 1 128 128 ASP C C 13 174.693 0.000 . 1 . . . . . 552 Asp C . 27787 1 506 . 1 . 1 128 128 ASP CA C 13 54.774 0.011 . 1 . . . . . 552 Asp CA . 27787 1 507 . 1 . 1 128 128 ASP CB C 13 40.228 0.089 . 1 . . . . . 552 Asp CB . 27787 1 508 . 1 . 1 128 128 ASP N N 15 120.660 0.035 . 1 . . . . . 552 Asp N . 27787 1 509 . 1 . 1 129 129 HIS H H 1 7.990 0.002 . 1 . . . . . 553 His H . 27787 1 510 . 1 . 1 129 129 HIS C C 13 175.130 0.000 . 1 . . . . . 553 His C . 27787 1 511 . 1 . 1 129 129 HIS CA C 13 56.675 0.000 . 1 . . . . . 553 His CA . 27787 1 512 . 1 . 1 129 129 HIS CB C 13 31.208 0.000 . 1 . . . . . 553 His CB . 27787 1 513 . 1 . 1 129 129 HIS N N 15 117.846 0.110 . 1 . . . . . 553 His N . 27787 1 514 . 1 . 1 131 131 GLY H H 1 7.803 0.009 . 1 . . . . . 555 Gly H . 27787 1 515 . 1 . 1 131 131 GLY C C 13 179.176 0.000 . 1 . . . . . 555 Gly C . 27787 1 516 . 1 . 1 131 131 GLY CA C 13 46.047 0.000 . 1 . . . . . 555 Gly CA . 27787 1 517 . 1 . 1 131 131 GLY N N 15 114.703 0.032 . 1 . . . . . 555 Gly N . 27787 1 stop_ save_