data_50091 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50091 _Entry.Title ; Fce4 domain of Immunoglobulin E ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-18 _Entry.Accession_date 2019-11-18 _Entry.Last_release_date 2019-11-18 _Entry.Original_release_date 2019-11-18 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignment of the Fce4 domain of Immunoglobulin E.' _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 Stefi Benjamin . V. . . 50091 2 James McDonnell . . . . 50091 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "King's College London" . 50091 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50091 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 338 50091 '15N chemical shifts' 103 50091 '1H chemical shifts' 103 50091 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 . . 2020-11-18 . original BMRB . 50091 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50091 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32108310 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR backbone assignment of the Ce4 domain of immunoglobulin E ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 151 _Citation.Page_last 155 _Citation.Year 2020 _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 Stefi Benjamin S. V. . . 50091 1 2 Paul Creeke P. I. . . 50091 1 3 Alistair Henry A. J. . . 50091 1 4 James McDonnell J. M. . . 50091 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50091 _Assembly.ID 1 _Assembly.Name 'Fce4 (dimer)' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 29172.46 _Assembly.Enzyme_commission_number . _Assembly.Details 'Immunoglobulin domain' _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 'Fce4, chain 1' 1 $entity_1 . . yes native no no . . . 50091 1 2 'Fce4, chain 2' 1 $entity_1 . . yes native no no . . . 50091 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50091 _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 ; GSSHHHHHHSSGLVPRGSHM GPRAAPEVYAFATPEWPGSR DKRTLACLIQNFMPEDISVQ WLHNEVQLPDARHSTTQPRK TKGSGFFVFSRLEVTRAEWE QKDEFICRAVHEAASPSQTV QRAVSVNPGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1 -20 Gly 2 -19 Ser 3 -18 Ser 4 -17 His 5 -16 His 6 -15 His 7 -14 His 8 -13 His 9 -12 His 10 -11 Ser 11 -10 Ser 12 -9 Gly 13 -8 Leu 14 -7 Val 15 -6 Pro 16 -5 Arg 17 -4 Gly 18 -3 Ser 19 -2 His 20 -1 Met 21 436 Gly 22 437 Pro 23 438 Arg 24 439 Ala 25 440 Ala 26 441 Pro 27 442 Glu 28 443 Val 29 444 Tyr 30 445 Ala 31 446 Phe 32 447 Ala 33 448 Thr 34 449 Pro 35 450 Glu 36 451 Trp 37 452 Pro 38 453 Gly 39 454 Ser 40 455 Arg 41 456 Asp 42 457 Lys 43 458 Arg 44 459 Thr 45 460 Leu 46 461 Ala 47 462 Cys 48 463 Leu 49 464 Ile 50 465 Gln 51 466 Asn 52 467 Phe 53 468 Met 54 469 Pro 55 470 Glu 56 471 Asp 57 472 Ile 58 473 Ser 59 474 Val 60 475 Gln 61 476 Trp 62 477 Leu 63 478 His 64 479 Asn 65 480 Glu 66 481 Val 67 482 Gln 68 483 Leu 69 484 Pro 70 485 Asp 71 486 Ala 72 487 Arg 73 488 His 74 489 Ser 75 490 Thr 76 491 Thr 77 492 Gln 78 493 Pro 79 494 Arg 80 495 Lys 81 496 Thr 82 497 Lys 83 498 Gly 84 499 Ser 85 500 Gly 86 501 Phe 87 502 Phe 88 503 Val 89 504 Phe 90 505 Ser 91 506 Arg 92 507 Leu 93 508 Glu 94 509 Val 95 510 Thr 96 511 Arg 97 512 Ala 98 513 Glu 99 514 Trp 100 515 Glu 101 516 Gln 102 517 Lys 103 518 Asp 104 519 Glu 105 520 Phe 106 521 Ile 107 522 Cys 108 523 Arg 109 524 Ala 110 525 Val 111 526 His 112 527 Glu 113 528 Ala 114 529 Ala 115 530 Ser 116 531 Pro 117 532 Ser 118 533 Gln 119 534 Thr 120 535 Val 121 536 Gln 122 537 Arg 123 538 Ala 124 539 Val 125 540 Ser 126 541 Val 127 542 Asn 128 543 Pro 129 544 Gly 130 545 Lys ; _Entity.Polymer_author_seq_details ; The second number is the residue author seq code and it is the residue number in the context of whole Immunoglobulin E. ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state Oxidised _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details None _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 -20 GLY . 50091 1 2 -19 SER . 50091 1 3 -18 SER . 50091 1 4 -17 HIS . 50091 1 5 -16 HIS . 50091 1 6 -15 HIS . 50091 1 7 -14 HIS . 50091 1 8 -13 HIS . 50091 1 9 -12 HIS . 50091 1 10 -11 SER . 50091 1 11 -10 SER . 50091 1 12 -9 GLY . 50091 1 13 -8 LEU . 50091 1 14 -7 VAL . 50091 1 15 -6 PRO . 50091 1 16 -5 ARG . 50091 1 17 -4 GLY . 50091 1 18 -3 SER . 50091 1 19 -2 HIS . 50091 1 20 -1 MET . 50091 1 21 436 GLY . 50091 1 22 437 PRO . 50091 1 23 438 ARG . 50091 1 24 439 ALA . 50091 1 25 440 ALA . 50091 1 26 441 PRO . 50091 1 27 442 GLU . 50091 1 28 443 VAL . 50091 1 29 444 TYR . 50091 1 30 445 ALA . 50091 1 31 446 PHE . 50091 1 32 447 ALA . 50091 1 33 448 THR . 50091 1 34 449 PRO . 50091 1 35 450 GLU . 50091 1 36 451 TRP . 50091 1 37 452 PRO . 50091 1 38 453 GLY . 50091 1 39 454 SER . 50091 1 40 455 ARG . 50091 1 41 456 ASP . 50091 1 42 457 LYS . 50091 1 43 458 ARG . 50091 1 44 459 THR . 50091 1 45 460 LEU . 50091 1 46 461 ALA . 50091 1 47 462 CYS . 50091 1 48 463 LEU . 50091 1 49 464 ILE . 50091 1 50 465 GLN . 50091 1 51 466 ASN . 50091 1 52 467 PHE . 50091 1 53 468 MET . 50091 1 54 469 PRO . 50091 1 55 470 GLU . 50091 1 56 471 ASP . 50091 1 57 472 ILE . 50091 1 58 473 SER . 50091 1 59 474 VAL . 50091 1 60 475 GLN . 50091 1 61 476 TRP . 50091 1 62 477 LEU . 50091 1 63 478 HIS . 50091 1 64 479 ASN . 50091 1 65 480 GLU . 50091 1 66 481 VAL . 50091 1 67 482 GLN . 50091 1 68 483 LEU . 50091 1 69 484 PRO . 50091 1 70 485 ASP . 50091 1 71 486 ALA . 50091 1 72 487 ARG . 50091 1 73 488 HIS . 50091 1 74 489 SER . 50091 1 75 490 THR . 50091 1 76 491 THR . 50091 1 77 492 GLN . 50091 1 78 493 PRO . 50091 1 79 494 ARG . 50091 1 80 495 LYS . 50091 1 81 496 THR . 50091 1 82 497 LYS . 50091 1 83 498 GLY . 50091 1 84 499 SER . 50091 1 85 500 GLY . 50091 1 86 501 PHE . 50091 1 87 502 PHE . 50091 1 88 503 VAL . 50091 1 89 504 PHE . 50091 1 90 505 SER . 50091 1 91 506 ARG . 50091 1 92 507 LEU . 50091 1 93 508 GLU . 50091 1 94 509 VAL . 50091 1 95 510 THR . 50091 1 96 511 ARG . 50091 1 97 512 ALA . 50091 1 98 513 GLU . 50091 1 99 514 TRP . 50091 1 100 515 GLU . 50091 1 101 516 GLN . 50091 1 102 517 LYS . 50091 1 103 518 ASP . 50091 1 104 519 GLU . 50091 1 105 520 PHE . 50091 1 106 521 ILE . 50091 1 107 522 CYS . 50091 1 108 523 ARG . 50091 1 109 524 ALA . 50091 1 110 525 VAL . 50091 1 111 526 HIS . 50091 1 112 527 GLU . 50091 1 113 528 ALA . 50091 1 114 529 ALA . 50091 1 115 530 SER . 50091 1 116 531 PRO . 50091 1 117 532 SER . 50091 1 118 533 GLN . 50091 1 119 534 THR . 50091 1 120 535 VAL . 50091 1 121 536 GLN . 50091 1 122 537 ARG . 50091 1 123 538 ALA . 50091 1 124 539 VAL . 50091 1 125 540 SER . 50091 1 126 541 VAL . 50091 1 127 542 ASN . 50091 1 128 543 PRO . 50091 1 129 544 GLY . 50091 1 130 545 LYS . 50091 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 . GLY 1 1 50091 1 . SER 2 2 50091 1 . SER 3 3 50091 1 . HIS 4 4 50091 1 . HIS 5 5 50091 1 . HIS 6 6 50091 1 . HIS 7 7 50091 1 . HIS 8 8 50091 1 . HIS 9 9 50091 1 . SER 10 10 50091 1 . SER 11 11 50091 1 . GLY 12 12 50091 1 . LEU 13 13 50091 1 . VAL 14 14 50091 1 . PRO 15 15 50091 1 . ARG 16 16 50091 1 . GLY 17 17 50091 1 . SER 18 18 50091 1 . HIS 19 19 50091 1 . MET 20 20 50091 1 . GLY 21 21 50091 1 . PRO 22 22 50091 1 . ARG 23 23 50091 1 . ALA 24 24 50091 1 . ALA 25 25 50091 1 . PRO 26 26 50091 1 . GLU 27 27 50091 1 . VAL 28 28 50091 1 . TYR 29 29 50091 1 . ALA 30 30 50091 1 . PHE 31 31 50091 1 . ALA 32 32 50091 1 . THR 33 33 50091 1 . PRO 34 34 50091 1 . GLU 35 35 50091 1 . TRP 36 36 50091 1 . PRO 37 37 50091 1 . GLY 38 38 50091 1 . SER 39 39 50091 1 . ARG 40 40 50091 1 . ASP 41 41 50091 1 . LYS 42 42 50091 1 . ARG 43 43 50091 1 . THR 44 44 50091 1 . LEU 45 45 50091 1 . ALA 46 46 50091 1 . CYS 47 47 50091 1 . LEU 48 48 50091 1 . ILE 49 49 50091 1 . GLN 50 50 50091 1 . ASN 51 51 50091 1 . PHE 52 52 50091 1 . MET 53 53 50091 1 . PRO 54 54 50091 1 . GLU 55 55 50091 1 . ASP 56 56 50091 1 . ILE 57 57 50091 1 . SER 58 58 50091 1 . VAL 59 59 50091 1 . GLN 60 60 50091 1 . TRP 61 61 50091 1 . LEU 62 62 50091 1 . HIS 63 63 50091 1 . ASN 64 64 50091 1 . GLU 65 65 50091 1 . VAL 66 66 50091 1 . GLN 67 67 50091 1 . LEU 68 68 50091 1 . PRO 69 69 50091 1 . ASP 70 70 50091 1 . ALA 71 71 50091 1 . ARG 72 72 50091 1 . HIS 73 73 50091 1 . SER 74 74 50091 1 . THR 75 75 50091 1 . THR 76 76 50091 1 . GLN 77 77 50091 1 . PRO 78 78 50091 1 . ARG 79 79 50091 1 . LYS 80 80 50091 1 . THR 81 81 50091 1 . LYS 82 82 50091 1 . GLY 83 83 50091 1 . SER 84 84 50091 1 . GLY 85 85 50091 1 . PHE 86 86 50091 1 . PHE 87 87 50091 1 . VAL 88 88 50091 1 . PHE 89 89 50091 1 . SER 90 90 50091 1 . ARG 91 91 50091 1 . LEU 92 92 50091 1 . GLU 93 93 50091 1 . VAL 94 94 50091 1 . THR 95 95 50091 1 . ARG 96 96 50091 1 . ALA 97 97 50091 1 . GLU 98 98 50091 1 . TRP 99 99 50091 1 . GLU 100 100 50091 1 . GLN 101 101 50091 1 . LYS 102 102 50091 1 . ASP 103 103 50091 1 . GLU 104 104 50091 1 . PHE 105 105 50091 1 . ILE 106 106 50091 1 . CYS 107 107 50091 1 . ARG 108 108 50091 1 . ALA 109 109 50091 1 . VAL 110 110 50091 1 . HIS 111 111 50091 1 . GLU 112 112 50091 1 . ALA 113 113 50091 1 . ALA 114 114 50091 1 . SER 115 115 50091 1 . PRO 116 116 50091 1 . SER 117 117 50091 1 . GLN 118 118 50091 1 . THR 119 119 50091 1 . VAL 120 120 50091 1 . GLN 121 121 50091 1 . ARG 122 122 50091 1 . ALA 123 123 50091 1 . VAL 124 124 50091 1 . SER 125 125 50091 1 . VAL 126 126 50091 1 . ASN 127 127 50091 1 . PRO 128 128 50091 1 . GLY 129 129 50091 1 . LYS 130 130 50091 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50091 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . Fce4 . 50091 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50091 _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' . . . Escherichia coli . . . plasmid . . pET15a . . . 50091 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50091 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50091 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50091 1 3 Fce4 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1 . . mM . . . . 50091 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 50091 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '298K_800 MHz.Fce4' 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' 50 . mM 50091 1 pH 6 . pH 50091 1 pressure 1 . atm 50091 1 temperature 298 . K 50091 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50091 _Software.ID 1 _Software.Type . _Software.Name Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken, WF' . . 50091 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50091 1 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 50091 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details "Used both 700 and 800 MHz field strengths, King's College London NMR Facility" _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50091 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details "Used both 700 and 800 MHz field strengths, King's College London NMR Facility" _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50091 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50091 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50091 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50091 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50091 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50091 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50091 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50091 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 50091 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details tms_reference 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 TMS 'methyl carbon' . . . . ppm 0 internal indirect 1 . . . . . 50091 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50091 1 N 15 TMS nitrogen . . . . ppm 0 internal indirect 1 . . . . . 50091 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 50091 _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 '2D 1H-15N HSQC' . . . 50091 1 2 '3D CBCA(CO)NH' . . . 50091 1 3 '3D HNCACB' . . . 50091 1 4 '3D HNCA' . . . 50091 1 5 '3D HN(CO)CA' . . . 50091 1 6 '3D HNCO' . . . 50091 1 7 '3D HCACO' . . . 50091 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 15 15 PRO C C 13 178.219 1.317 . 1 . . . . . -6 PRO C . 50091 1 2 . 1 . 1 15 15 PRO CA C 13 63.02 0.000 . 1 . . . . . -6 PRO CA . 50091 1 3 . 1 . 1 15 15 PRO CB C 13 32.201 0.000 . 1 . . . . . -6 PRO CB . 50091 1 4 . 1 . 1 16 16 ARG H H 1 8.447 0.002 . 1 . . . . . -5 ARG H . 50091 1 5 . 1 . 1 16 16 ARG C C 13 179.687 0.000 . 1 . . . . . -5 ARG C . 50091 1 6 . 1 . 1 16 16 ARG CA C 13 56.331 0.015 . 1 . . . . . -5 ARG CA . 50091 1 7 . 1 . 1 16 16 ARG CB C 13 30.831 0.106 . 1 . . . . . -5 ARG CB . 50091 1 8 . 1 . 1 16 16 ARG N N 15 121.962 0.240 . 1 . . . . . -5 ARG N . 50091 1 9 . 1 . 1 17 17 GLY H H 1 8.457 0.001 . 1 . . . . . -4 GLY H . 50091 1 10 . 1 . 1 17 17 GLY C C 13 175.439 1.355 . 1 . . . . . -4 GLY C . 50091 1 11 . 1 . 1 17 17 GLY CA C 13 45.103 0.024 . 1 . . . . . -4 GLY CA . 50091 1 12 . 1 . 1 17 17 GLY N N 15 110.354 0.231 . 1 . . . . . -4 GLY N . 50091 1 13 . 1 . 1 18 18 SER H H 1 8.18 0.009 . 1 . . . . . -3 SER H . 50091 1 14 . 1 . 1 18 18 SER C C 13 174.19 0.000 . 1 . . . . . -3 SER C . 50091 1 15 . 1 . 1 18 18 SER CA C 13 61.694 0.000 . 1 . . . . . -3 SER CA . 50091 1 16 . 1 . 1 18 18 SER CB C 13 69.798 0.000 . 1 . . . . . -3 SER CB . 50091 1 17 . 1 . 1 18 18 SER N N 15 115.879 0.256 . 1 . . . . . -3 SER N . 50091 1 18 . 1 . 1 19 19 HIS C C 13 175.861 0.000 . 1 . . . . . -2 HIS C . 50091 1 19 . 1 . 1 19 19 HIS CA C 13 54.408 0.000 . 1 . . . . . -2 HIS CA . 50091 1 20 . 1 . 1 20 20 MET H H 1 8.716 0.005 . 1 . . . . . -1 MET H . 50091 1 21 . 1 . 1 20 20 MET C C 13 177.296 1.358 . 1 . . . . . -1 MET C . 50091 1 22 . 1 . 1 20 20 MET CA C 13 55.344 0.010 . 1 . . . . . -1 MET CA . 50091 1 23 . 1 . 1 20 20 MET CB C 13 33.038 0.032 . 1 . . . . . -1 MET CB . 50091 1 24 . 1 . 1 20 20 MET N N 15 118.853 0.258 . 1 . . . . . -1 MET N . 50091 1 25 . 1 . 1 21 21 GLY H H 1 8.149 0.006 . 1 . . . . . 436 GLY H . 50091 1 26 . 1 . 1 21 21 GLY C C 13 171.626 0.000 . 1 . . . . . 436 GLY C . 50091 1 27 . 1 . 1 21 21 GLY CA C 13 44.08 0.000 . 1 . . . . . 436 GLY CA . 50091 1 28 . 1 . 1 21 21 GLY N N 15 109.441 0.324 . 1 . . . . . 436 GLY N . 50091 1 29 . 1 . 1 22 22 PRO C C 13 178.807 0.000 . 1 . . . . . 437 PRO C . 50091 1 30 . 1 . 1 22 22 PRO CA C 13 63.041 0.000 . 1 . . . . . 437 PRO CA . 50091 1 31 . 1 . 1 22 22 PRO CB C 13 32.226 0.000 . 1 . . . . . 437 PRO CB . 50091 1 32 . 1 . 1 23 23 ARG H H 1 8.205 0.007 . 1 . . . . . 438 ARG H . 50091 1 33 . 1 . 1 23 23 ARG C C 13 176.92 1.329 . 1 . . . . . 438 ARG C . 50091 1 34 . 1 . 1 23 23 ARG CA C 13 55.165 0.001 . 1 . . . . . 438 ARG CA . 50091 1 35 . 1 . 1 23 23 ARG CB C 13 32.945 0.178 . 1 . . . . . 438 ARG CB . 50091 1 36 . 1 . 1 23 23 ARG N N 15 120.035 0.226 . 1 . . . . . 438 ARG N . 50091 1 37 . 1 . 1 24 24 ALA H H 1 9.189 0.006 . 1 . . . . . 439 ALA H . 50091 1 38 . 1 . 1 24 24 ALA C C 13 176.686 1.309 . 1 . . . . . 439 ALA C . 50091 1 39 . 1 . 1 24 24 ALA CA C 13 52.121 0.027 . 1 . . . . . 439 ALA CA . 50091 1 40 . 1 . 1 24 24 ALA CB C 13 21.876 0.065 . 1 . . . . . 439 ALA CB . 50091 1 41 . 1 . 1 24 24 ALA N N 15 125.836 0.203 . 1 . . . . . 439 ALA N . 50091 1 42 . 1 . 1 25 25 ALA H H 1 8.52 0.009 . 1 . . . . . 440 ALA H . 50091 1 43 . 1 . 1 25 25 ALA C C 13 177.179 0.000 . 1 . . . . . 440 ALA C . 50091 1 44 . 1 . 1 25 25 ALA CA C 13 52.491 0.000 . 1 . . . . . 440 ALA CA . 50091 1 45 . 1 . 1 25 25 ALA CB C 13 17.708 0.000 . 1 . . . . . 440 ALA CB . 50091 1 46 . 1 . 1 25 25 ALA N N 15 125.265 0.073 . 1 . . . . . 440 ALA N . 50091 1 47 . 1 . 1 26 26 PRO C C 13 177.868 0.000 . 1 . . . . . 441 PRO C . 50091 1 48 . 1 . 1 26 26 PRO CA C 13 56.987 0.000 . 1 . . . . . 441 PRO CA . 50091 1 49 . 1 . 1 26 26 PRO CB C 13 30.594 0.000 . 1 . . . . . 441 PRO CB . 50091 1 50 . 1 . 1 27 27 GLU H H 1 8.29 0.007 . 1 . . . . . 442 GLU H . 50091 1 51 . 1 . 1 27 27 GLU C C 13 177.377 1.375 . 1 . . . . . 442 GLU C . 50091 1 52 . 1 . 1 27 27 GLU CA C 13 57.983 0.107 . 1 . . . . . 442 GLU CA . 50091 1 53 . 1 . 1 27 27 GLU CB C 13 30.09 0.064 . 1 . . . . . 442 GLU CB . 50091 1 54 . 1 . 1 27 27 GLU N N 15 124.947 0.247 . 1 . . . . . 442 GLU N . 50091 1 55 . 1 . 1 28 28 VAL H H 1 8.157 0.007 . 1 . . . . . 443 VAL H . 50091 1 56 . 1 . 1 28 28 VAL C C 13 177.06 1.375 . 1 . . . . . 443 VAL C . 50091 1 57 . 1 . 1 28 28 VAL CA C 13 62.141 0.030 . 1 . . . . . 443 VAL CA . 50091 1 58 . 1 . 1 28 28 VAL CB C 13 32.656 0.061 . 1 . . . . . 443 VAL CB . 50091 1 59 . 1 . 1 28 28 VAL N N 15 121.81 0.256 . 1 . . . . . 443 VAL N . 50091 1 60 . 1 . 1 29 29 TYR H H 1 8.224 0.007 . 1 . . . . . 444 TYR H . 50091 1 61 . 1 . 1 29 29 TYR C C 13 176.479 0.000 . 1 . . . . . 444 TYR C . 50091 1 62 . 1 . 1 29 29 TYR CA C 13 57.941 0.113 . 1 . . . . . 444 TYR CA . 50091 1 63 . 1 . 1 29 29 TYR CB C 13 36.582 0.000 . 1 . . . . . 444 TYR CB . 50091 1 64 . 1 . 1 29 29 TYR N N 15 118.824 0.206 . 1 . . . . . 444 TYR N . 50091 1 65 . 1 . 1 30 30 ALA H H 1 7.786 0.012 . 1 . . . . . 445 ALA H . 50091 1 66 . 1 . 1 30 30 ALA C C 13 178.056 1.353 . 1 . . . . . 445 ALA C . 50091 1 67 . 1 . 1 30 30 ALA CA C 13 52.268 0.074 . 1 . . . . . 445 ALA CA . 50091 1 68 . 1 . 1 30 30 ALA CB C 13 19.386 0.000 . 1 . . . . . 445 ALA CB . 50091 1 69 . 1 . 1 30 30 ALA N N 15 120.966 0.276 . 1 . . . . . 445 ALA N . 50091 1 70 . 1 . 1 31 31 PHE H H 1 8.208 0.005 . 1 . . . . . 446 PHE H . 50091 1 71 . 1 . 1 31 31 PHE CA C 13 57.837 0.000 . 1 . . . . . 446 PHE CA . 50091 1 72 . 1 . 1 31 31 PHE CB C 13 38.729 0.000 . 1 . . . . . 446 PHE CB . 50091 1 73 . 1 . 1 31 31 PHE N N 15 124.364 0.089 . 1 . . . . . 446 PHE N . 50091 1 74 . 1 . 1 32 32 ALA H H 1 8.231 0.006 . 1 . . . . . 447 ALA H . 50091 1 75 . 1 . 1 32 32 ALA C C 13 177.101 0.000 . 1 . . . . . 447 ALA C . 50091 1 76 . 1 . 1 32 32 ALA CA C 13 52.376 0.000 . 1 . . . . . 447 ALA CA . 50091 1 77 . 1 . 1 32 32 ALA CB C 13 19.152 0.000 . 1 . . . . . 447 ALA CB . 50091 1 78 . 1 . 1 32 32 ALA N N 15 122.86 0.271 . 1 . . . . . 447 ALA N . 50091 1 79 . 1 . 1 33 33 THR H H 1 7.808 0.013 . 1 . . . . . 448 THR H . 50091 1 80 . 1 . 1 33 33 THR C C 13 179.121 0.000 . 1 . . . . . 448 THR C . 50091 1 81 . 1 . 1 33 33 THR CA C 13 63.238 0.000 . 1 . . . . . 448 THR CA . 50091 1 82 . 1 . 1 33 33 THR CB C 13 70.608 0.000 . 1 . . . . . 448 THR CB . 50091 1 83 . 1 . 1 33 33 THR N N 15 120.97 0.345 . 1 . . . . . 448 THR N . 50091 1 84 . 1 . 1 34 34 PRO C C 13 178.152 0.000 . 1 . . . . . 449 PRO C . 50091 1 85 . 1 . 1 34 34 PRO CA C 13 62.266 0.000 . 1 . . . . . 449 PRO CA . 50091 1 86 . 1 . 1 34 34 PRO CB C 13 32.6 0.000 . 1 . . . . . 449 PRO CB . 50091 1 87 . 1 . 1 35 35 GLU H H 1 8.464 0.007 . 1 . . . . . 450 GLU H . 50091 1 88 . 1 . 1 35 35 GLU C C 13 178.243 0.000 . 1 . . . . . 450 GLU C . 50091 1 89 . 1 . 1 35 35 GLU CA C 13 57.585 0.018 . 1 . . . . . 450 GLU CA . 50091 1 90 . 1 . 1 35 35 GLU CB C 13 30.892 0.134 . 1 . . . . . 450 GLU CB . 50091 1 91 . 1 . 1 35 35 GLU N N 15 120.538 0.080 . 1 . . . . . 450 GLU N . 50091 1 92 . 1 . 1 36 36 TRP H H 1 8.929 0.006 . 1 . . . . . 451 TRP H . 50091 1 93 . 1 . 1 36 36 TRP C C 13 174.99 0.000 . 1 . . . . . 451 TRP C . 50091 1 94 . 1 . 1 36 36 TRP CA C 13 53.765 0.000 . 1 . . . . . 451 TRP CA . 50091 1 95 . 1 . 1 36 36 TRP CB C 13 29.999 0.000 . 1 . . . . . 451 TRP CB . 50091 1 96 . 1 . 1 36 36 TRP N N 15 130.392 0.238 . 1 . . . . . 451 TRP N . 50091 1 97 . 1 . 1 37 37 PRO C C 13 180.056 0.000 . 1 . . . . . 452 PRO C . 50091 1 98 . 1 . 1 37 37 PRO CA C 13 63.597 0.000 . 1 . . . . . 452 PRO CA . 50091 1 99 . 1 . 1 37 37 PRO CB C 13 31.95 0.000 . 1 . . . . . 452 PRO CB . 50091 1 100 . 1 . 1 38 38 GLY H H 1 7.767 0.012 . 1 . . . . . 453 GLY H . 50091 1 101 . 1 . 1 38 38 GLY C C 13 175.027 1.261 . 1 . . . . . 453 GLY C . 50091 1 102 . 1 . 1 38 38 GLY CA C 13 45.171 0.066 . 1 . . . . . 453 GLY CA . 50091 1 103 . 1 . 1 38 38 GLY N N 15 108.578 0.258 . 1 . . . . . 453 GLY N . 50091 1 104 . 1 . 1 39 39 SER H H 1 8.202 0.004 . 1 . . . . . 454 SER H . 50091 1 105 . 1 . 1 39 39 SER C C 13 174.166 0.000 . 1 . . . . . 454 SER C . 50091 1 106 . 1 . 1 39 39 SER CA C 13 58.415 0.016 . 1 . . . . . 454 SER CA . 50091 1 107 . 1 . 1 39 39 SER CB C 13 63.866 0.041 . 1 . . . . . 454 SER CB . 50091 1 108 . 1 . 1 39 39 SER N N 15 115.479 0.244 . 1 . . . . . 454 SER N . 50091 1 109 . 1 . 1 40 40 ARG H H 1 8.392 0.006 . 1 . . . . . 455 ARG H . 50091 1 110 . 1 . 1 40 40 ARG C C 13 175.03 0.000 . 1 . . . . . 455 ARG C . 50091 1 111 . 1 . 1 40 40 ARG CA C 13 55.78 0.000 . 1 . . . . . 455 ARG CA . 50091 1 112 . 1 . 1 40 40 ARG CB C 13 30.587 0.000 . 1 . . . . . 455 ARG CB . 50091 1 113 . 1 . 1 40 40 ARG N N 15 122.853 0.288 . 1 . . . . . 455 ARG N . 50091 1 114 . 1 . 1 41 41 ASP H H 1 8.261 0.005 . 1 . . . . . 456 ASP H . 50091 1 115 . 1 . 1 41 41 ASP C C 13 177.232 0.000 . 1 . . . . . 456 ASP C . 50091 1 116 . 1 . 1 41 41 ASP CA C 13 54.494 0.069 . 1 . . . . . 456 ASP CA . 50091 1 117 . 1 . 1 41 41 ASP CB C 13 41.061 0.033 . 1 . . . . . 456 ASP CB . 50091 1 118 . 1 . 1 41 41 ASP N N 15 121.453 0.089 . 1 . . . . . 456 ASP N . 50091 1 119 . 1 . 1 42 42 LYS H H 1 7.643 0.004 . 1 . . . . . 457 LYS H . 50091 1 120 . 1 . 1 42 42 LYS C C 13 176.399 1.314 . 1 . . . . . 457 LYS C . 50091 1 121 . 1 . 1 42 42 LYS CA C 13 55.282 0.024 . 1 . . . . . 457 LYS CA . 50091 1 122 . 1 . 1 42 42 LYS CB C 13 36.282 0.009 . 1 . . . . . 457 LYS CB . 50091 1 123 . 1 . 1 42 42 LYS N N 15 119.144 0.238 . 1 . . . . . 457 LYS N . 50091 1 124 . 1 . 1 43 43 ARG H H 1 8.619 0.004 . 1 . . . . . 458 ARG H . 50091 1 125 . 1 . 1 43 43 ARG C C 13 174.295 0.000 . 1 . . . . . 458 ARG C . 50091 1 126 . 1 . 1 43 43 ARG CA C 13 53.298 0.009 . 1 . . . . . 458 ARG CA . 50091 1 127 . 1 . 1 43 43 ARG CB C 13 33.746 0.000 . 1 . . . . . 458 ARG CB . 50091 1 128 . 1 . 1 43 43 ARG N N 15 119.811 0.197 . 1 . . . . . 458 ARG N . 50091 1 129 . 1 . 1 44 44 THR H H 1 7.961 0.003 . 1 . . . . . 459 THR H . 50091 1 130 . 1 . 1 44 44 THR C C 13 174.434 0.000 . 1 . . . . . 459 THR C . 50091 1 131 . 1 . 1 44 44 THR CA C 13 63.145 0.012 . 1 . . . . . 459 THR CA . 50091 1 132 . 1 . 1 44 44 THR CB C 13 69.017 0.001 . 1 . . . . . 459 THR CB . 50091 1 133 . 1 . 1 44 44 THR N N 15 117.357 0.083 . 1 . . . . . 459 THR N . 50091 1 134 . 1 . 1 45 45 LEU H H 1 9.079 0.002 . 1 . . . . . 460 LEU H . 50091 1 135 . 1 . 1 45 45 LEU C C 13 176.221 1.283 . 1 . . . . . 460 LEU C . 50091 1 136 . 1 . 1 45 45 LEU CA C 13 52.213 0.032 . 1 . . . . . 460 LEU CA . 50091 1 137 . 1 . 1 45 45 LEU CB C 13 42.864 0.007 . 1 . . . . . 460 LEU CB . 50091 1 138 . 1 . 1 45 45 LEU N N 15 127.009 0.101 . 1 . . . . . 460 LEU N . 50091 1 139 . 1 . 1 46 46 ALA H H 1 8.99 0.004 . 1 . . . . . 461 ALA H . 50091 1 140 . 1 . 1 46 46 ALA C C 13 177.661 0.000 . 1 . . . . . 461 ALA C . 50091 1 141 . 1 . 1 46 46 ALA CA C 13 49.425 0.057 . 1 . . . . . 461 ALA CA . 50091 1 142 . 1 . 1 46 46 ALA CB C 13 23.034 0.064 . 1 . . . . . 461 ALA CB . 50091 1 143 . 1 . 1 46 46 ALA N N 15 121.666 0.253 . 1 . . . . . 461 ALA N . 50091 1 144 . 1 . 1 47 47 CYS H H 1 9.427 0.003 . 1 . . . . . 462 CYS H . 50091 1 145 . 1 . 1 47 47 CYS C C 13 174.605 0.000 . 1 . . . . . 462 CYS C . 50091 1 146 . 1 . 1 47 47 CYS CA C 13 52.884 0.003 . 1 . . . . . 462 CYS CA . 50091 1 147 . 1 . 1 47 47 CYS CB C 13 44.569 0.055 . 1 . . . . . 462 CYS CB . 50091 1 148 . 1 . 1 47 47 CYS N N 15 121.476 0.092 . 1 . . . . . 462 CYS N . 50091 1 149 . 1 . 1 48 48 LEU H H 1 9.38 0.004 . 1 . . . . . 463 LEU H . 50091 1 150 . 1 . 1 48 48 LEU C C 13 172.397 0.000 . 1 . . . . . 463 LEU C . 50091 1 151 . 1 . 1 48 48 LEU CA C 13 53.2 0.000 . 1 . . . . . 463 LEU CA . 50091 1 152 . 1 . 1 48 48 LEU CB C 13 44.625 0.000 . 1 . . . . . 463 LEU CB . 50091 1 153 . 1 . 1 48 48 LEU N N 15 129.259 0.246 . 1 . . . . . 463 LEU N . 50091 1 154 . 1 . 1 49 49 ILE H H 1 8.577 0.002 . 1 . . . . . 464 ILE H . 50091 1 155 . 1 . 1 49 49 ILE C C 13 177.295 1.373 . 1 . . . . . 464 ILE C . 50091 1 156 . 1 . 1 49 49 ILE CA C 13 59.591 0.004 . 1 . . . . . 464 ILE CA . 50091 1 157 . 1 . 1 49 49 ILE CB C 13 39.796 0.000 . 1 . . . . . 464 ILE CB . 50091 1 158 . 1 . 1 49 49 ILE N N 15 128.294 0.271 . 1 . . . . . 464 ILE N . 50091 1 159 . 1 . 1 50 50 GLN H H 1 9.148 0.005 . 1 . . . . . 465 GLN H . 50091 1 160 . 1 . 1 50 50 GLN C C 13 175.427 1.302 . 1 . . . . . 465 GLN C . 50091 1 161 . 1 . 1 50 50 GLN CA C 13 53.754 0.009 . 1 . . . . . 465 GLN CA . 50091 1 162 . 1 . 1 50 50 GLN CB C 13 33.521 0.213 . 1 . . . . . 465 GLN CB . 50091 1 163 . 1 . 1 50 50 GLN N N 15 119.309 0.200 . 1 . . . . . 465 GLN N . 50091 1 164 . 1 . 1 51 51 ASN H H 1 8.253 0.007 . 1 . . . . . 466 ASN H . 50091 1 165 . 1 . 1 51 51 ASN C C 13 174.055 1.323 . 1 . . . . . 466 ASN C . 50091 1 166 . 1 . 1 51 51 ASN CA C 13 54.22 0.124 . 1 . . . . . 466 ASN CA . 50091 1 167 . 1 . 1 51 51 ASN CB C 13 35.407 0.062 . 1 . . . . . 466 ASN CB . 50091 1 168 . 1 . 1 51 51 ASN N N 15 114.694 0.220 . 1 . . . . . 466 ASN N . 50091 1 169 . 1 . 1 52 52 PHE H H 1 6.9 0.002 . 1 . . . . . 467 PHE H . 50091 1 170 . 1 . 1 52 52 PHE C C 13 174.32 0.000 . 1 . . . . . 467 PHE C . 50091 1 171 . 1 . 1 52 52 PHE CA C 13 53.35 0.032 . 1 . . . . . 467 PHE CA . 50091 1 172 . 1 . 1 52 52 PHE CB C 13 40.748 0.032 . 1 . . . . . 467 PHE CB . 50091 1 173 . 1 . 1 52 52 PHE N N 15 111.104 0.231 . 1 . . . . . 467 PHE N . 50091 1 174 . 1 . 1 53 53 MET H H 1 8.733 0.010 . 1 . . . . . 468 MET H . 50091 1 175 . 1 . 1 53 53 MET C C 13 174.672 0.000 . 1 . . . . . 468 MET C . 50091 1 176 . 1 . 1 53 53 MET CA C 13 50.614 0.000 . 1 . . . . . 468 MET CA . 50091 1 177 . 1 . 1 53 53 MET CB C 13 36.054 0.000 . 1 . . . . . 468 MET CB . 50091 1 178 . 1 . 1 53 53 MET N N 15 118.82 0.331 . 1 . . . . . 468 MET N . 50091 1 179 . 1 . 1 54 54 PRO C C 13 178.932 0.000 . 1 . . . . . 469 PRO C . 50091 1 180 . 1 . 1 54 54 PRO CA C 13 62.981 0.000 . 1 . . . . . 469 PRO CA . 50091 1 181 . 1 . 1 54 54 PRO CB C 13 34.796 0.000 . 1 . . . . . 469 PRO CB . 50091 1 182 . 1 . 1 55 55 GLU H H 1 9.273 0.010 . 1 . . . . . 470 GLU H . 50091 1 183 . 1 . 1 55 55 GLU C C 13 175.682 1.336 . 1 . . . . . 470 GLU C . 50091 1 184 . 1 . 1 55 55 GLU CA C 13 58.623 0.005 . 1 . . . . . 470 GLU CA . 50091 1 185 . 1 . 1 55 55 GLU CB C 13 28.416 0.085 . 1 . . . . . 470 GLU CB . 50091 1 186 . 1 . 1 55 55 GLU N N 15 117.403 0.255 . 1 . . . . . 470 GLU N . 50091 1 187 . 1 . 1 56 56 ASP H H 1 7.129 0.009 . 1 . . . . . 471 ASP H . 50091 1 188 . 1 . 1 56 56 ASP C C 13 174.035 0.000 . 1 . . . . . 471 ASP C . 50091 1 189 . 1 . 1 56 56 ASP CA C 13 54.594 0.273 . 1 . . . . . 471 ASP CA . 50091 1 190 . 1 . 1 56 56 ASP CB C 13 41.015 0.175 . 1 . . . . . 471 ASP CB . 50091 1 191 . 1 . 1 56 56 ASP N N 15 117.205 0.274 . 1 . . . . . 471 ASP N . 50091 1 192 . 1 . 1 57 57 ILE H H 1 7.934 0.005 . 1 . . . . . 472 ILE H . 50091 1 193 . 1 . 1 57 57 ILE C C 13 178.301 0.000 . 1 . . . . . 472 ILE C . 50091 1 194 . 1 . 1 57 57 ILE CA C 13 61.21 0.082 . 1 . . . . . 472 ILE CA . 50091 1 195 . 1 . 1 57 57 ILE CB C 13 38.797 0.077 . 1 . . . . . 472 ILE CB . 50091 1 196 . 1 . 1 57 57 ILE N N 15 120.523 0.084 . 1 . . . . . 472 ILE N . 50091 1 197 . 1 . 1 58 58 SER H H 1 8.425 0.005 . 1 . . . . . 473 SER H . 50091 1 198 . 1 . 1 58 58 SER C C 13 174.589 0.000 . 1 . . . . . 473 SER C . 50091 1 199 . 1 . 1 58 58 SER CA C 13 53.444 0.000 . 1 . . . . . 473 SER CA . 50091 1 200 . 1 . 1 58 58 SER CB C 13 63.83 0.072 . 1 . . . . . 473 SER CB . 50091 1 201 . 1 . 1 58 58 SER N N 15 120.538 0.089 . 1 . . . . . 473 SER N . 50091 1 202 . 1 . 1 59 59 VAL H H 1 8.279 0.006 . 1 . . . . . 474 VAL H . 50091 1 203 . 1 . 1 59 59 VAL C C 13 175.872 0.000 . 1 . . . . . 474 VAL C . 50091 1 204 . 1 . 1 59 59 VAL CA C 13 59.999 0.000 . 1 . . . . . 474 VAL CA . 50091 1 205 . 1 . 1 59 59 VAL CB C 13 32.751 0.000 . 1 . . . . . 474 VAL CB . 50091 1 206 . 1 . 1 59 59 VAL N N 15 121.672 0.306 . 1 . . . . . 474 VAL N . 50091 1 207 . 1 . 1 60 60 GLN C C 13 172.368 0.000 . 1 . . . . . 475 GLN C . 50091 1 208 . 1 . 1 60 60 GLN CA C 13 53.428 0.000 . 1 . . . . . 475 GLN CA . 50091 1 209 . 1 . 1 60 60 GLN CB C 13 27.683 0.000 . 1 . . . . . 475 GLN CB . 50091 1 210 . 1 . 1 61 61 TRP H H 1 7.986 0.005 . 1 . . . . . 476 TRP H . 50091 1 211 . 1 . 1 61 61 TRP C C 13 176.302 1.378 . 1 . . . . . 476 TRP C . 50091 1 212 . 1 . 1 61 61 TRP CA C 13 50.404 0.028 . 1 . . . . . 476 TRP CA . 50091 1 213 . 1 . 1 61 61 TRP CB C 13 21.747 0.105 . 1 . . . . . 476 TRP CB . 50091 1 214 . 1 . 1 61 61 TRP N N 15 124.478 0.229 . 1 . . . . . 476 TRP N . 50091 1 215 . 1 . 1 62 62 LEU H H 1 8.972 0.004 . 1 . . . . . 477 LEU H . 50091 1 216 . 1 . 1 62 62 LEU C C 13 174.168 1.312 . 1 . . . . . 477 LEU C . 50091 1 217 . 1 . 1 62 62 LEU CA C 13 55.929 0.002 . 1 . . . . . 477 LEU CA . 50091 1 218 . 1 . 1 62 62 LEU CB C 13 42.548 0.057 . 1 . . . . . 477 LEU CB . 50091 1 219 . 1 . 1 62 62 LEU N N 15 118.787 0.250 . 1 . . . . . 477 LEU N . 50091 1 220 . 1 . 1 63 63 HIS H H 1 8.605 0.005 . 1 . . . . . 478 HIS H . 50091 1 221 . 1 . 1 63 63 HIS C C 13 173.514 0.000 . 1 . . . . . 478 HIS C . 50091 1 222 . 1 . 1 63 63 HIS CA C 13 49.826 0.000 . 1 . . . . . 478 HIS CA . 50091 1 223 . 1 . 1 63 63 HIS CB C 13 34.799 0.002 . 1 . . . . . 478 HIS CB . 50091 1 224 . 1 . 1 63 63 HIS N N 15 123.126 0.173 . 1 . . . . . 478 HIS N . 50091 1 225 . 1 . 1 64 64 ASN H H 1 9.776 0.019 . 1 . . . . . 479 ASN H . 50091 1 226 . 1 . 1 64 64 ASN C C 13 176.379 0.000 . 1 . . . . . 479 ASN C . 50091 1 227 . 1 . 1 64 64 ASN CA C 13 53.248 0.021 . 1 . . . . . 479 ASN CA . 50091 1 228 . 1 . 1 64 64 ASN CB C 13 37.58 0.062 . 1 . . . . . 479 ASN CB . 50091 1 229 . 1 . 1 64 64 ASN N N 15 130.727 0.097 . 1 . . . . . 479 ASN N . 50091 1 230 . 1 . 1 65 65 GLU H H 1 8.894 0.009 . 1 . . . . . 480 GLU H . 50091 1 231 . 1 . 1 65 65 GLU C C 13 176.12 1.268 . 1 . . . . . 480 GLU C . 50091 1 232 . 1 . 1 65 65 GLU CA C 13 57.655 0.000 . 1 . . . . . 480 GLU CA . 50091 1 233 . 1 . 1 65 65 GLU CB C 13 27.185 0.098 . 1 . . . . . 480 GLU CB . 50091 1 234 . 1 . 1 65 65 GLU N N 15 107.168 0.269 . 1 . . . . . 480 GLU N . 50091 1 235 . 1 . 1 66 66 VAL H H 1 7.657 0.013 . 1 . . . . . 481 VAL H . 50091 1 236 . 1 . 1 66 66 VAL C C 13 177.813 0.000 . 1 . . . . . 481 VAL C . 50091 1 237 . 1 . 1 66 66 VAL CA C 13 61.248 0.009 . 1 . . . . . 481 VAL CA . 50091 1 238 . 1 . 1 66 66 VAL CB C 13 34.211 0.039 . 1 . . . . . 481 VAL CB . 50091 1 239 . 1 . 1 66 66 VAL N N 15 120.708 0.205 . 1 . . . . . 481 VAL N . 50091 1 240 . 1 . 1 67 67 GLN H H 1 8.667 0.010 . 1 . . . . . 482 GLN H . 50091 1 241 . 1 . 1 67 67 GLN C C 13 177.532 1.344 . 1 . . . . . 482 GLN C . 50091 1 242 . 1 . 1 67 67 GLN CA C 13 56.109 0.000 . 1 . . . . . 482 GLN CA . 50091 1 243 . 1 . 1 67 67 GLN CB C 13 28.734 0.127 . 1 . . . . . 482 GLN CB . 50091 1 244 . 1 . 1 67 67 GLN N N 15 126.134 0.249 . 1 . . . . . 482 GLN N . 50091 1 245 . 1 . 1 68 68 LEU H H 1 9.278 0.006 . 1 . . . . . 483 LEU H . 50091 1 246 . 1 . 1 68 68 LEU C C 13 175.05 0.000 . 1 . . . . . 483 LEU C . 50091 1 247 . 1 . 1 68 68 LEU CA C 13 53.507 0.000 . 1 . . . . . 483 LEU CA . 50091 1 248 . 1 . 1 68 68 LEU CB C 13 40.607 0.000 . 1 . . . . . 483 LEU CB . 50091 1 249 . 1 . 1 68 68 LEU N N 15 129.764 0.217 . 1 . . . . . 483 LEU N . 50091 1 250 . 1 . 1 69 69 PRO C C 13 178.34 1.373 . 1 . . . . . 484 PRO C . 50091 1 251 . 1 . 1 69 69 PRO CA C 13 63.049 0.000 . 1 . . . . . 484 PRO CA . 50091 1 252 . 1 . 1 69 69 PRO CB C 13 32.455 0.000 . 1 . . . . . 484 PRO CB . 50091 1 253 . 1 . 1 70 70 ASP H H 1 8.552 0.011 . 1 . . . . . 485 ASP H . 50091 1 254 . 1 . 1 70 70 ASP C C 13 179.751 0.000 . 1 . . . . . 485 ASP C . 50091 1 255 . 1 . 1 70 70 ASP CA C 13 57.072 0.027 . 1 . . . . . 485 ASP CA . 50091 1 256 . 1 . 1 70 70 ASP CB C 13 40.345 0.075 . 1 . . . . . 485 ASP CB . 50091 1 257 . 1 . 1 70 70 ASP N N 15 123.112 0.307 . 1 . . . . . 485 ASP N . 50091 1 258 . 1 . 1 71 71 ALA H H 1 8.034 0.009 . 1 . . . . . 486 ALA H . 50091 1 259 . 1 . 1 71 71 ALA C C 13 180.563 1.353 . 1 . . . . . 486 ALA C . 50091 1 260 . 1 . 1 71 71 ALA CA C 13 53.364 0.012 . 1 . . . . . 486 ALA CA . 50091 1 261 . 1 . 1 71 71 ALA CB C 13 18.685 0.073 . 1 . . . . . 486 ALA CB . 50091 1 262 . 1 . 1 71 71 ALA N N 15 116.303 0.224 . 1 . . . . . 486 ALA N . 50091 1 263 . 1 . 1 72 72 ARG H H 1 7.922 0.002 . 1 . . . . . 487 ARG H . 50091 1 264 . 1 . 1 72 72 ARG C C 13 177.559 1.328 . 1 . . . . . 487 ARG C . 50091 1 265 . 1 . 1 72 72 ARG CA C 13 56.169 0.000 . 1 . . . . . 487 ARG CA . 50091 1 266 . 1 . 1 72 72 ARG CB C 13 29.397 0.056 . 1 . . . . . 487 ARG CB . 50091 1 267 . 1 . 1 72 72 ARG N N 15 113.623 0.223 . 1 . . . . . 487 ARG N . 50091 1 268 . 1 . 1 73 73 HIS H H 1 7.601 0.007 . 1 . . . . . 488 HIS H . 50091 1 269 . 1 . 1 73 73 HIS C C 13 174.588 1.342 . 1 . . . . . 488 HIS C . 50091 1 270 . 1 . 1 73 73 HIS CA C 13 53.41 0.028 . 1 . . . . . 488 HIS CA . 50091 1 271 . 1 . 1 73 73 HIS CB C 13 35.128 0.079 . 1 . . . . . 488 HIS CB . 50091 1 272 . 1 . 1 73 73 HIS N N 15 115.785 0.238 . 1 . . . . . 488 HIS N . 50091 1 273 . 1 . 1 74 74 SER H H 1 8.238 0.003 . 1 . . . . . 489 SER H . 50091 1 274 . 1 . 1 74 74 SER C C 13 175.512 1.377 . 1 . . . . . 489 SER C . 50091 1 275 . 1 . 1 74 74 SER CA C 13 57.087 0.013 . 1 . . . . . 489 SER CA . 50091 1 276 . 1 . 1 74 74 SER CB C 13 65.65 0.031 . 1 . . . . . 489 SER CB . 50091 1 277 . 1 . 1 74 74 SER N N 15 113.231 0.244 . 1 . . . . . 489 SER N . 50091 1 278 . 1 . 1 75 75 THR H H 1 9.142 0.002 . 1 . . . . . 490 THR H . 50091 1 279 . 1 . 1 75 75 THR C C 13 176.445 1.287 . 1 . . . . . 490 THR C . 50091 1 280 . 1 . 1 75 75 THR CA C 13 61.497 0.019 . 1 . . . . . 490 THR CA . 50091 1 281 . 1 . 1 75 75 THR CB C 13 71.018 0.011 . 1 . . . . . 490 THR CB . 50091 1 282 . 1 . 1 75 75 THR N N 15 124.459 0.286 . 1 . . . . . 490 THR N . 50091 1 283 . 1 . 1 76 76 THR H H 1 9.12 0.004 . 1 . . . . . 491 THR H . 50091 1 284 . 1 . 1 76 76 THR C C 13 175.096 1.316 . 1 . . . . . 491 THR C . 50091 1 285 . 1 . 1 76 76 THR CA C 13 61.915 0.020 . 1 . . . . . 491 THR CA . 50091 1 286 . 1 . 1 76 76 THR CB C 13 70.3 0.049 . 1 . . . . . 491 THR CB . 50091 1 287 . 1 . 1 76 76 THR N N 15 117.948 0.230 . 1 . . . . . 491 THR N . 50091 1 288 . 1 . 1 77 77 GLN H H 1 8.483 0.009 . 1 . . . . . 492 GLN H . 50091 1 289 . 1 . 1 77 77 GLN C C 13 175.22 0.000 . 1 . . . . . 492 GLN C . 50091 1 290 . 1 . 1 77 77 GLN CA C 13 54.01 0.000 . 1 . . . . . 492 GLN CA . 50091 1 291 . 1 . 1 77 77 GLN CB C 13 28.452 0.000 . 1 . . . . . 492 GLN CB . 50091 1 292 . 1 . 1 77 77 GLN N N 15 119.223 0.259 . 1 . . . . . 492 GLN N . 50091 1 293 . 1 . 1 78 78 PRO C C 13 178.432 0.000 . 1 . . . . . 493 PRO C . 50091 1 294 . 1 . 1 78 78 PRO CA C 13 64.085 0.000 . 1 . . . . . 493 PRO CA . 50091 1 295 . 1 . 1 78 78 PRO CB C 13 32.49 0.000 . 1 . . . . . 493 PRO CB . 50091 1 296 . 1 . 1 79 79 ARG H H 1 7.859 0.006 . 1 . . . . . 494 ARG H . 50091 1 297 . 1 . 1 79 79 ARG C C 13 175.192 1.330 . 1 . . . . . 494 ARG C . 50091 1 298 . 1 . 1 79 79 ARG CA C 13 53.665 0.007 . 1 . . . . . 494 ARG CA . 50091 1 299 . 1 . 1 79 79 ARG CB C 13 33.873 0.108 . 1 . . . . . 494 ARG CB . 50091 1 300 . 1 . 1 79 79 ARG N N 15 123.83 0.242 . 1 . . . . . 494 ARG N . 50091 1 301 . 1 . 1 80 80 LYS H H 1 8.608 0.004 . 1 . . . . . 495 LYS H . 50091 1 302 . 1 . 1 80 80 LYS C C 13 177.596 0.000 . 1 . . . . . 495 LYS C . 50091 1 303 . 1 . 1 80 80 LYS CA C 13 56.542 0.004 . 1 . . . . . 495 LYS CA . 50091 1 304 . 1 . 1 80 80 LYS CB C 13 33.571 0.058 . 1 . . . . . 495 LYS CB . 50091 1 305 . 1 . 1 80 80 LYS N N 15 122.029 0.248 . 1 . . . . . 495 LYS N . 50091 1 306 . 1 . 1 81 81 THR H H 1 7.895 0.003 . 1 . . . . . 496 THR H . 50091 1 307 . 1 . 1 81 81 THR C C 13 175.58 1.352 . 1 . . . . . 496 THR C . 50091 1 308 . 1 . 1 81 81 THR CA C 13 60.716 0.021 . 1 . . . . . 496 THR CA . 50091 1 309 . 1 . 1 81 81 THR CB C 13 70.137 0.023 . 1 . . . . . 496 THR CB . 50091 1 310 . 1 . 1 81 81 THR N N 15 114.266 0.243 . 1 . . . . . 496 THR N . 50091 1 311 . 1 . 1 82 82 LYS H H 1 8.515 0.005 . 1 . . . . . 497 LYS H . 50091 1 312 . 1 . 1 82 82 LYS C C 13 175.057 0.000 . 1 . . . . . 497 LYS C . 50091 1 313 . 1 . 1 82 82 LYS CA C 13 57.598 0.000 . 1 . . . . . 497 LYS CA . 50091 1 314 . 1 . 1 82 82 LYS CB C 13 30.339 0.000 . 1 . . . . . 497 LYS CB . 50091 1 315 . 1 . 1 82 82 LYS N N 15 120.182 0.308 . 1 . . . . . 497 LYS N . 50091 1 316 . 1 . 1 83 83 GLY H H 1 8.075 0.005 . 1 . . . . . 498 GLY H . 50091 1 317 . 1 . 1 83 83 GLY C C 13 176.51 0.000 . 1 . . . . . 498 GLY C . 50091 1 318 . 1 . 1 83 83 GLY CA C 13 43.422 0.000 . 1 . . . . . 498 GLY CA . 50091 1 319 . 1 . 1 83 83 GLY N N 15 124.91 0.276 . 1 . . . . . 498 GLY N . 50091 1 320 . 1 . 1 84 84 SER H H 1 7.976 0.006 . 1 . . . . . 499 SER H . 50091 1 321 . 1 . 1 84 84 SER C C 13 176.559 0.000 . 1 . . . . . 499 SER C . 50091 1 322 . 1 . 1 84 84 SER CA C 13 57.527 0.005 . 1 . . . . . 499 SER CA . 50091 1 323 . 1 . 1 84 84 SER CB C 13 64.22 0.061 . 1 . . . . . 499 SER CB . 50091 1 324 . 1 . 1 84 84 SER N N 15 117.084 0.279 . 1 . . . . . 499 SER N . 50091 1 325 . 1 . 1 85 85 GLY H H 1 7.942 0.001 . 1 . . . . . 500 GLY H . 50091 1 326 . 1 . 1 85 85 GLY C C 13 174.771 1.331 . 1 . . . . . 500 GLY C . 50091 1 327 . 1 . 1 85 85 GLY CA C 13 44.22 0.058 . 1 . . . . . 500 GLY CA . 50091 1 328 . 1 . 1 85 85 GLY N N 15 107.312 0.267 . 1 . . . . . 500 GLY N . 50091 1 329 . 1 . 1 86 86 PHE H H 1 8.189 0.007 . 1 . . . . . 501 PHE H . 50091 1 330 . 1 . 1 86 86 PHE C C 13 176.16 1.399 . 1 . . . . . 501 PHE C . 50091 1 331 . 1 . 1 86 86 PHE CA C 13 57.842 0.011 . 1 . . . . . 501 PHE CA . 50091 1 332 . 1 . 1 86 86 PHE CB C 13 42.913 0.000 . 1 . . . . . 501 PHE CB . 50091 1 333 . 1 . 1 86 86 PHE N N 15 118.883 0.260 . 1 . . . . . 501 PHE N . 50091 1 334 . 1 . 1 87 87 PHE H H 1 8.789 0.007 . 1 . . . . . 502 PHE H . 50091 1 335 . 1 . 1 87 87 PHE C C 13 175.628 1.291 . 1 . . . . . 502 PHE C . 50091 1 336 . 1 . 1 87 87 PHE CA C 13 56.487 0.001 . 1 . . . . . 502 PHE CA . 50091 1 337 . 1 . 1 87 87 PHE CB C 13 42.99 0.139 . 1 . . . . . 502 PHE CB . 50091 1 338 . 1 . 1 87 87 PHE N N 15 112.536 0.265 . 1 . . . . . 502 PHE N . 50091 1 339 . 1 . 1 88 88 VAL H H 1 9.435 0.004 . 1 . . . . . 503 VAL H . 50091 1 340 . 1 . 1 88 88 VAL C C 13 174.387 1.559 . 1 . . . . . 503 VAL C . 50091 1 341 . 1 . 1 88 88 VAL CA C 13 60.693 0.114 . 1 . . . . . 503 VAL CA . 50091 1 342 . 1 . 1 88 88 VAL CB C 13 37.19 0.000 . 1 . . . . . 503 VAL CB . 50091 1 343 . 1 . 1 88 88 VAL N N 15 116.783 0.187 . 1 . . . . . 503 VAL N . 50091 1 344 . 1 . 1 89 89 PHE H H 1 8.573 0.005 . 1 . . . . . 504 PHE H . 50091 1 345 . 1 . 1 89 89 PHE C C 13 174.272 0.000 . 1 . . . . . 504 PHE C . 50091 1 346 . 1 . 1 89 89 PHE CA C 13 57.411 0.076 . 1 . . . . . 504 PHE CA . 50091 1 347 . 1 . 1 89 89 PHE CB C 13 29.989 0.005 . 1 . . . . . 504 PHE CB . 50091 1 348 . 1 . 1 89 89 PHE N N 15 120.293 0.256 . 1 . . . . . 504 PHE N . 50091 1 349 . 1 . 1 90 90 SER H H 1 7.554 0.005 . 1 . . . . . 505 SER H . 50091 1 350 . 1 . 1 90 90 SER C C 13 175.836 0.000 . 1 . . . . . 505 SER C . 50091 1 351 . 1 . 1 90 90 SER CA C 13 56.4 0.018 . 1 . . . . . 505 SER CA . 50091 1 352 . 1 . 1 90 90 SER CB C 13 65.106 0.000 . 1 . . . . . 505 SER CB . 50091 1 353 . 1 . 1 90 90 SER N N 15 118.381 0.102 . 1 . . . . . 505 SER N . 50091 1 354 . 1 . 1 91 91 ARG H H 1 8.974 0.003 . 1 . . . . . 506 ARG H . 50091 1 355 . 1 . 1 91 91 ARG C C 13 173.332 0.000 . 1 . . . . . 506 ARG C . 50091 1 356 . 1 . 1 91 91 ARG CA C 13 54.751 0.032 . 1 . . . . . 506 ARG CA . 50091 1 357 . 1 . 1 91 91 ARG CB C 13 34.211 0.015 . 1 . . . . . 506 ARG CB . 50091 1 358 . 1 . 1 91 91 ARG N N 15 129.039 0.259 . 1 . . . . . 506 ARG N . 50091 1 359 . 1 . 1 92 92 LEU H H 1 8.673 0.006 . 1 . . . . . 507 LEU H . 50091 1 360 . 1 . 1 92 92 LEU C C 13 173.827 0.000 . 1 . . . . . 507 LEU C . 50091 1 361 . 1 . 1 92 92 LEU CA C 13 53.665 0.000 . 1 . . . . . 507 LEU CA . 50091 1 362 . 1 . 1 92 92 LEU CB C 13 44.46 0.000 . 1 . . . . . 507 LEU CB . 50091 1 363 . 1 . 1 92 92 LEU N N 15 130.197 0.246 . 1 . . . . . 507 LEU N . 50091 1 364 . 1 . 1 93 93 GLU H H 1 8.555 0.006 . 1 . . . . . 508 GLU H . 50091 1 365 . 1 . 1 93 93 GLU C C 13 177.643 1.305 . 1 . . . . . 508 GLU C . 50091 1 366 . 1 . 1 93 93 GLU CA C 13 55.843 0.002 . 1 . . . . . 508 GLU CA . 50091 1 367 . 1 . 1 93 93 GLU CB C 13 30.81 0.047 . 1 . . . . . 508 GLU CB . 50091 1 368 . 1 . 1 93 93 GLU N N 15 127.252 0.249 . 1 . . . . . 508 GLU N . 50091 1 369 . 1 . 1 94 94 VAL H H 1 8.682 0.004 . 1 . . . . . 509 VAL H . 50091 1 370 . 1 . 1 94 94 VAL C C 13 174.724 0.000 . 1 . . . . . 509 VAL C . 50091 1 371 . 1 . 1 94 94 VAL CA C 13 59.041 0.242 . 1 . . . . . 509 VAL CA . 50091 1 372 . 1 . 1 94 94 VAL CB C 13 34.673 0.030 . 1 . . . . . 509 VAL CB . 50091 1 373 . 1 . 1 94 94 VAL N N 15 117.75 0.253 . 1 . . . . . 509 VAL N . 50091 1 374 . 1 . 1 95 95 THR H H 1 8.404 0.008 . 1 . . . . . 510 THR H . 50091 1 375 . 1 . 1 95 95 THR C C 13 177.89 0.000 . 1 . . . . . 510 THR C . 50091 1 376 . 1 . 1 95 95 THR CA C 13 59.475 0.048 . 1 . . . . . 510 THR CA . 50091 1 377 . 1 . 1 95 95 THR CB C 13 72.184 0.046 . 1 . . . . . 510 THR CB . 50091 1 378 . 1 . 1 95 95 THR N N 15 110.566 0.120 . 1 . . . . . 510 THR N . 50091 1 379 . 1 . 1 96 96 ARG H H 1 7.268 0.003 . 1 . . . . . 511 ARG H . 50091 1 380 . 1 . 1 96 96 ARG C C 13 177.135 1.486 . 1 . . . . . 511 ARG C . 50091 1 381 . 1 . 1 96 96 ARG CA C 13 57.085 0.016 . 1 . . . . . 511 ARG CA . 50091 1 382 . 1 . 1 96 96 ARG CB C 13 30.356 0.112 . 1 . . . . . 511 ARG CB . 50091 1 383 . 1 . 1 96 96 ARG N N 15 124.332 0.266 . 1 . . . . . 511 ARG N . 50091 1 384 . 1 . 1 97 97 ALA H H 1 7.898 0.011 . 1 . . . . . 512 ALA H . 50091 1 385 . 1 . 1 97 97 ALA C C 13 182.332 1.324 . 1 . . . . . 512 ALA C . 50091 1 386 . 1 . 1 97 97 ALA CA C 13 54.447 0.001 . 1 . . . . . 512 ALA CA . 50091 1 387 . 1 . 1 97 97 ALA CB C 13 18.008 0.086 . 1 . . . . . 512 ALA CB . 50091 1 388 . 1 . 1 97 97 ALA N N 15 117.302 0.262 . 1 . . . . . 512 ALA N . 50091 1 389 . 1 . 1 98 98 GLU H H 1 7.455 0.005 . 1 . . . . . 513 GLU H . 50091 1 390 . 1 . 1 98 98 GLU C C 13 180.327 1.350 . 1 . . . . . 513 GLU C . 50091 1 391 . 1 . 1 98 98 GLU CA C 13 59.39 0.015 . 1 . . . . . 513 GLU CA . 50091 1 392 . 1 . 1 98 98 GLU CB C 13 30.225 0.149 . 1 . . . . . 513 GLU CB . 50091 1 393 . 1 . 1 98 98 GLU N N 15 114.825 0.237 . 1 . . . . . 513 GLU N . 50091 1 394 . 1 . 1 99 99 TRP H H 1 7.69 0.008 . 1 . . . . . 514 TRP H . 50091 1 395 . 1 . 1 99 99 TRP C C 13 179.542 1.337 . 1 . . . . . 514 TRP C . 50091 1 396 . 1 . 1 99 99 TRP CA C 13 60.226 0.000 . 1 . . . . . 514 TRP CA . 50091 1 397 . 1 . 1 99 99 TRP CB C 13 25.841 0.000 . 1 . . . . . 514 TRP CB . 50091 1 398 . 1 . 1 99 99 TRP N N 15 117.146 0.250 . 1 . . . . . 514 TRP N . 50091 1 399 . 1 . 1 100 100 GLU H H 1 8.179 0.005 . 1 . . . . . 515 GLU H . 50091 1 400 . 1 . 1 100 100 GLU C C 13 178.471 0.000 . 1 . . . . . 515 GLU C . 50091 1 401 . 1 . 1 100 100 GLU CA C 13 58.734 0.037 . 1 . . . . . 515 GLU CA . 50091 1 402 . 1 . 1 100 100 GLU CB C 13 28.585 0.082 . 1 . . . . . 515 GLU CB . 50091 1 403 . 1 . 1 100 100 GLU N N 15 120.758 0.271 . 1 . . . . . 515 GLU N . 50091 1 404 . 1 . 1 101 101 GLN H H 1 7.224 0.002 . 1 . . . . . 516 GLN H . 50091 1 405 . 1 . 1 101 101 GLN C C 13 178.435 1.332 . 1 . . . . . 516 GLN C . 50091 1 406 . 1 . 1 101 101 GLN CA C 13 58.649 0.000 . 1 . . . . . 516 GLN CA . 50091 1 407 . 1 . 1 101 101 GLN CB C 13 28.895 0.000 . 1 . . . . . 516 GLN CB . 50091 1 408 . 1 . 1 101 101 GLN N N 15 120.339 0.232 . 1 . . . . . 516 GLN N . 50091 1 409 . 1 . 1 102 102 LYS H H 1 7.505 0.020 . 1 . . . . . 517 LYS H . 50091 1 410 . 1 . 1 102 102 LYS C C 13 176.523 1.391 . 1 . . . . . 517 LYS C . 50091 1 411 . 1 . 1 102 102 LYS CA C 13 57.501 0.027 . 1 . . . . . 517 LYS CA . 50091 1 412 . 1 . 1 102 102 LYS CB C 13 33.597 0.043 . 1 . . . . . 517 LYS CB . 50091 1 413 . 1 . 1 102 102 LYS N N 15 115.746 0.186 . 1 . . . . . 517 LYS N . 50091 1 414 . 1 . 1 103 103 ASP H H 1 9.296 0.009 . 1 . . . . . 518 ASP H . 50091 1 415 . 1 . 1 103 103 ASP C C 13 178.929 0.000 . 1 . . . . . 518 ASP C . 50091 1 416 . 1 . 1 103 103 ASP CA C 13 53.11 0.012 . 1 . . . . . 518 ASP CA . 50091 1 417 . 1 . 1 103 103 ASP CB C 13 37.929 0.000 . 1 . . . . . 518 ASP CB . 50091 1 418 . 1 . 1 103 103 ASP N N 15 132.199 0.084 . 1 . . . . . 518 ASP N . 50091 1 419 . 1 . 1 104 104 GLU H H 1 7.089 0.004 . 1 . . . . . 519 GLU H . 50091 1 420 . 1 . 1 104 104 GLU C C 13 174.49 1.400 . 1 . . . . . 519 GLU C . 50091 1 421 . 1 . 1 104 104 GLU CA C 13 57.805 0.010 . 1 . . . . . 519 GLU CA . 50091 1 422 . 1 . 1 104 104 GLU CB C 13 31.919 0.092 . 1 . . . . . 519 GLU CB . 50091 1 423 . 1 . 1 104 104 GLU N N 15 121.882 0.211 . 1 . . . . . 519 GLU N . 50091 1 424 . 1 . 1 105 105 PHE H H 1 9.53 0.011 . 1 . . . . . 520 PHE H . 50091 1 425 . 1 . 1 105 105 PHE C C 13 175.029 1.212 . 1 . . . . . 520 PHE C . 50091 1 426 . 1 . 1 105 105 PHE CA C 13 56.497 0.005 . 1 . . . . . 520 PHE CA . 50091 1 427 . 1 . 1 105 105 PHE CB C 13 42.265 0.032 . 1 . . . . . 520 PHE CB . 50091 1 428 . 1 . 1 105 105 PHE N N 15 130.075 0.206 . 1 . . . . . 520 PHE N . 50091 1 429 . 1 . 1 106 106 ILE H H 1 9.311 0.012 . 1 . . . . . 521 ILE H . 50091 1 430 . 1 . 1 106 106 ILE C C 13 176.914 0.000 . 1 . . . . . 521 ILE C . 50091 1 431 . 1 . 1 106 106 ILE CA C 13 59.635 0.017 . 1 . . . . . 521 ILE CA . 50091 1 432 . 1 . 1 106 106 ILE CB C 13 40.286 0.018 . 1 . . . . . 521 ILE CB . 50091 1 433 . 1 . 1 106 106 ILE N N 15 122.179 0.235 . 1 . . . . . 521 ILE N . 50091 1 434 . 1 . 1 107 107 CYS H H 1 8.269 0.005 . 1 . . . . . 522 CYS H . 50091 1 435 . 1 . 1 107 107 CYS C C 13 173.814 0.000 . 1 . . . . . 522 CYS C . 50091 1 436 . 1 . 1 107 107 CYS CA C 13 52.796 0.017 . 1 . . . . . 522 CYS CA . 50091 1 437 . 1 . 1 107 107 CYS CB C 13 41.703 0.122 . 1 . . . . . 522 CYS CB . 50091 1 438 . 1 . 1 107 107 CYS N N 15 126.916 0.089 . 1 . . . . . 522 CYS N . 50091 1 439 . 1 . 1 108 108 ARG H H 1 8.918 0.004 . 1 . . . . . 523 ARG H . 50091 1 440 . 1 . 1 108 108 ARG C C 13 173.611 1.296 . 1 . . . . . 523 ARG C . 50091 1 441 . 1 . 1 108 108 ARG CA C 13 53.908 0.012 . 1 . . . . . 523 ARG CA . 50091 1 442 . 1 . 1 108 108 ARG CB C 13 34.833 0.151 . 1 . . . . . 523 ARG CB . 50091 1 443 . 1 . 1 108 108 ARG N N 15 128.688 0.245 . 1 . . . . . 523 ARG N . 50091 1 444 . 1 . 1 109 109 ALA H H 1 9.007 0.002 . 1 . . . . . 524 ALA H . 50091 1 445 . 1 . 1 109 109 ALA C C 13 176.779 1.373 . 1 . . . . . 524 ALA C . 50091 1 446 . 1 . 1 109 109 ALA CA C 13 49.494 0.178 . 1 . . . . . 524 ALA CA . 50091 1 447 . 1 . 1 109 109 ALA CB C 13 21.636 0.116 . 1 . . . . . 524 ALA CB . 50091 1 448 . 1 . 1 109 109 ALA N N 15 127.447 0.255 . 1 . . . . . 524 ALA N . 50091 1 449 . 1 . 1 110 110 VAL H H 1 8.557 0.005 . 1 . . . . . 525 VAL H . 50091 1 450 . 1 . 1 110 110 VAL C C 13 176.995 0.000 . 1 . . . . . 525 VAL C . 50091 1 451 . 1 . 1 110 110 VAL CA C 13 61.163 0.000 . 1 . . . . . 525 VAL CA . 50091 1 452 . 1 . 1 110 110 VAL CB C 13 32.288 0.000 . 1 . . . . . 525 VAL CB . 50091 1 453 . 1 . 1 110 110 VAL N N 15 122.584 0.256 . 1 . . . . . 525 VAL N . 50091 1 454 . 1 . 1 111 111 HIS H H 1 9.184 0.004 . 1 . . . . . 526 HIS H . 50091 1 455 . 1 . 1 111 111 HIS C C 13 177.684 0.000 . 1 . . . . . 526 HIS C . 50091 1 456 . 1 . 1 111 111 HIS CA C 13 56.327 0.009 . 1 . . . . . 526 HIS CA . 50091 1 457 . 1 . 1 111 111 HIS CB C 13 30.452 0.037 . 1 . . . . . 526 HIS CB . 50091 1 458 . 1 . 1 111 111 HIS N N 15 114.469 0.089 . 1 . . . . . 526 HIS N . 50091 1 459 . 1 . 1 112 112 GLU H H 1 8.254 0.010 . 1 . . . . . 527 GLU H . 50091 1 460 . 1 . 1 112 112 GLU C C 13 179.86 0.000 . 1 . . . . . 527 GLU C . 50091 1 461 . 1 . 1 112 112 GLU CA C 13 55.139 0.027 . 1 . . . . . 527 GLU CA . 50091 1 462 . 1 . 1 112 112 GLU CB C 13 30.523 0.000 . 1 . . . . . 527 GLU CB . 50091 1 463 . 1 . 1 112 112 GLU N N 15 121.844 0.259 . 1 . . . . . 527 GLU N . 50091 1 464 . 1 . 1 113 113 ALA H H 1 8.222 0.007 . 1 . . . . . 528 ALA H . 50091 1 465 . 1 . 1 113 113 ALA C C 13 179.952 0.000 . 1 . . . . . 528 ALA C . 50091 1 466 . 1 . 1 113 113 ALA CA C 13 52.109 0.091 . 1 . . . . . 528 ALA CA . 50091 1 467 . 1 . 1 113 113 ALA CB C 13 19.261 0.070 . 1 . . . . . 528 ALA CB . 50091 1 468 . 1 . 1 113 113 ALA N N 15 123.025 0.195 . 1 . . . . . 528 ALA N . 50091 1 469 . 1 . 1 114 114 ALA H H 1 7.493 0.003 . 1 . . . . . 529 ALA H . 50091 1 470 . 1 . 1 114 114 ALA C C 13 176.795 1.266 . 1 . . . . . 529 ALA C . 50091 1 471 . 1 . 1 114 114 ALA CA C 13 51.526 0.026 . 1 . . . . . 529 ALA CA . 50091 1 472 . 1 . 1 114 114 ALA CB C 13 16.405 0.000 . 1 . . . . . 529 ALA CB . 50091 1 473 . 1 . 1 114 114 ALA N N 15 121.49 0.236 . 1 . . . . . 529 ALA N . 50091 1 474 . 1 . 1 115 115 SER H H 1 8.058 0.003 . 1 . . . . . 530 SER H . 50091 1 475 . 1 . 1 115 115 SER C C 13 175.915 0.000 . 1 . . . . . 530 SER C . 50091 1 476 . 1 . 1 115 115 SER CA C 13 55.946 0.000 . 1 . . . . . 530 SER CA . 50091 1 477 . 1 . 1 115 115 SER CB C 13 64.104 0.000 . 1 . . . . . 530 SER CB . 50091 1 478 . 1 . 1 115 115 SER N N 15 117.107 0.257 . 1 . . . . . 530 SER N . 50091 1 479 . 1 . 1 116 116 PRO C C 13 175.235 0.000 . 1 . . . . . 531 PRO C . 50091 1 480 . 1 . 1 116 116 PRO CA C 13 59.904 0.000 . 1 . . . . . 531 PRO CA . 50091 1 481 . 1 . 1 117 117 SER H H 1 7.691 0.010 . 1 . . . . . 532 SER H . 50091 1 482 . 1 . 1 117 117 SER C C 13 174.86 0.000 . 1 . . . . . 532 SER C . 50091 1 483 . 1 . 1 117 117 SER CA C 13 57.011 0.063 . 1 . . . . . 532 SER CA . 50091 1 484 . 1 . 1 117 117 SER CB C 13 65.043 0.003 . 1 . . . . . 532 SER CB . 50091 1 485 . 1 . 1 117 117 SER N N 15 118.952 0.049 . 1 . . . . . 532 SER N . 50091 1 486 . 1 . 1 118 118 GLN H H 1 8.404 0.005 . 1 . . . . . 533 GLN H . 50091 1 487 . 1 . 1 118 118 GLN C C 13 175.522 0.000 . 1 . . . . . 533 GLN C . 50091 1 488 . 1 . 1 118 118 GLN CA C 13 55.351 0.000 . 1 . . . . . 533 GLN CA . 50091 1 489 . 1 . 1 118 118 GLN CB C 13 29.381 0.000 . 1 . . . . . 533 GLN CB . 50091 1 490 . 1 . 1 118 118 GLN N N 15 124.805 0.225 . 1 . . . . . 533 GLN N . 50091 1 491 . 1 . 1 119 119 THR C C 13 176.754 0.000 . 1 . . . . . 534 THR C . 50091 1 492 . 1 . 1 119 119 THR CA C 13 57.047 0.000 . 1 . . . . . 534 THR CA . 50091 1 493 . 1 . 1 119 119 THR CB C 13 65.759 0.000 . 1 . . . . . 534 THR CB . 50091 1 494 . 1 . 1 120 120 VAL H H 1 9.063 0.006 . 1 . . . . . 535 VAL H . 50091 1 495 . 1 . 1 120 120 VAL C C 13 173.485 0.000 . 1 . . . . . 535 VAL C . 50091 1 496 . 1 . 1 120 120 VAL CA C 13 61.314 0.000 . 1 . . . . . 535 VAL CA . 50091 1 497 . 1 . 1 120 120 VAL CB C 13 34.904 0.000 . 1 . . . . . 535 VAL CB . 50091 1 498 . 1 . 1 120 120 VAL N N 15 123.677 0.137 . 1 . . . . . 535 VAL N . 50091 1 499 . 1 . 1 121 121 GLN H H 1 8.75 0.006 . 1 . . . . . 536 GLN H . 50091 1 500 . 1 . 1 121 121 GLN C C 13 175.701 1.300 . 1 . . . . . 536 GLN C . 50091 1 501 . 1 . 1 121 121 GLN CA C 13 53.203 0.027 . 1 . . . . . 536 GLN CA . 50091 1 502 . 1 . 1 121 121 GLN CB C 13 32.775 0.025 . 1 . . . . . 536 GLN CB . 50091 1 503 . 1 . 1 121 121 GLN N N 15 121.419 0.242 . 1 . . . . . 536 GLN N . 50091 1 504 . 1 . 1 122 122 ARG H H 1 8.564 0.004 . 1 . . . . . 537 ARG H . 50091 1 505 . 1 . 1 122 122 ARG C C 13 174.3 1.338 . 1 . . . . . 537 ARG C . 50091 1 506 . 1 . 1 122 122 ARG CA C 13 53.914 0.034 . 1 . . . . . 537 ARG CA . 50091 1 507 . 1 . 1 122 122 ARG CB C 13 34.652 0.077 . 1 . . . . . 537 ARG CB . 50091 1 508 . 1 . 1 122 122 ARG N N 15 120.289 0.225 . 1 . . . . . 537 ARG N . 50091 1 509 . 1 . 1 123 123 ALA H H 1 8.493 0.003 . 1 . . . . . 538 ALA H . 50091 1 510 . 1 . 1 123 123 ALA C C 13 178.111 1.342 . 1 . . . . . 538 ALA C . 50091 1 511 . 1 . 1 123 123 ALA CA C 13 50.375 0.032 . 1 . . . . . 538 ALA CA . 50091 1 512 . 1 . 1 123 123 ALA CB C 13 21.56 0.080 . 1 . . . . . 538 ALA CB . 50091 1 513 . 1 . 1 123 123 ALA N N 15 126.492 0.257 . 1 . . . . . 538 ALA N . 50091 1 514 . 1 . 1 124 124 VAL H H 1 9.375 0.004 . 1 . . . . . 539 VAL H . 50091 1 515 . 1 . 1 124 124 VAL C C 13 173.17 1.341 . 1 . . . . . 539 VAL C . 50091 1 516 . 1 . 1 124 124 VAL CA C 13 60.282 0.026 . 1 . . . . . 539 VAL CA . 50091 1 517 . 1 . 1 124 124 VAL CB C 13 35.619 0.049 . 1 . . . . . 539 VAL CB . 50091 1 518 . 1 . 1 124 124 VAL N N 15 121.058 0.233 . 1 . . . . . 539 VAL N . 50091 1 519 . 1 . 1 125 125 SER H H 1 7.981 0.005 . 1 . . . . . 540 SER H . 50091 1 520 . 1 . 1 125 125 SER C C 13 173.775 1.378 . 1 . . . . . 540 SER C . 50091 1 521 . 1 . 1 125 125 SER CA C 13 57.122 0.003 . 1 . . . . . 540 SER CA . 50091 1 522 . 1 . 1 125 125 SER CB C 13 65.888 0.000 . 1 . . . . . 540 SER CB . 50091 1 523 . 1 . 1 125 125 SER N N 15 121.77 0.216 . 1 . . . . . 540 SER N . 50091 1 524 . 1 . 1 126 126 VAL H H 1 11.917 0.004 . 1 . . . . . 541 VAL H . 50091 1 525 . 1 . 1 126 126 VAL CA C 13 65.273 0.000 . 1 . . . . . 541 VAL CA . 50091 1 526 . 1 . 1 126 126 VAL CB C 13 28.55 0.000 . 1 . . . . . 541 VAL CB . 50091 1 527 . 1 . 1 126 126 VAL N N 15 126.941 0.011 . 1 . . . . . 541 VAL N . 50091 1 528 . 1 . 1 127 127 ASN H H 1 9.586 0.003 . 1 . . . . . 542 ASN H . 50091 1 529 . 1 . 1 127 127 ASN C C 13 172.928 0.000 . 1 . . . . . 542 ASN C . 50091 1 530 . 1 . 1 127 127 ASN CA C 13 51.105 0.000 . 1 . . . . . 542 ASN CA . 50091 1 531 . 1 . 1 127 127 ASN CB C 13 38.593 0.000 . 1 . . . . . 542 ASN CB . 50091 1 532 . 1 . 1 127 127 ASN N N 15 118.792 0.396 . 1 . . . . . 542 ASN N . 50091 1 533 . 1 . 1 128 128 PRO C C 13 180.336 0.000 . 1 . . . . . 543 PRO C . 50091 1 534 . 1 . 1 128 128 PRO CA C 13 63.427 0.000 . 1 . . . . . 543 PRO CA . 50091 1 535 . 1 . 1 128 128 PRO CB C 13 32.265 0.000 . 1 . . . . . 543 PRO CB . 50091 1 536 . 1 . 1 129 129 GLY H H 1 8.482 0.001 . 1 . . . . . 544 GLY H . 50091 1 537 . 1 . 1 129 129 GLY C C 13 174.546 1.358 . 1 . . . . . 544 GLY C . 50091 1 538 . 1 . 1 129 129 GLY CA C 13 45.256 0.053 . 1 . . . . . 544 GLY CA . 50091 1 539 . 1 . 1 129 129 GLY N N 15 109.585 0.261 . 1 . . . . . 544 GLY N . 50091 1 540 . 1 . 1 130 130 LYS H H 1 7.776 0.004 . 1 . . . . . 545 LYS H . 50091 1 541 . 1 . 1 130 130 LYS C C 13 181.509 0.000 . 1 . . . . . 545 LYS C . 50091 1 542 . 1 . 1 130 130 LYS CA C 13 57.43 0.000 . 1 . . . . . 545 LYS CA . 50091 1 543 . 1 . 1 130 130 LYS CB C 13 33.588 0.000 . 1 . . . . . 545 LYS CB . 50091 1 544 . 1 . 1 130 130 LYS N N 15 125.819 0.223 . 1 . . . . . 545 LYS N . 50091 1 stop_ save_