data_26929 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26929 _Entry.Title ; 1H and 15N resonance assignment of the first fibronectin type III module of the neural cell adhesion molecule (NCAM FN1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-28 _Entry.Accession_date 2016-10-28 _Entry.Last_release_date 2016-10-28 _Entry.Original_release_date 2016-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gaurang Bhide . P. . . 26929 2 Gerd Prehna . . . . 26929 3 Benjamin Ramirez . E. . . 26929 4 Karen Colley . J. . . 26929 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26929 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 308 26929 '15N chemical shifts' 98 26929 '1H chemical shifts' 98 26929 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 . . 2017-04-26 . original BMRB . 26929 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26929 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28233978 _Citation.Full_citation . _Citation.Title ; The Polybasic Region of the Polysialyltransferase ST8Sia-IV Binds Directly to the Neural Cell Adhesion Molecule, NCAM ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 1504 _Citation.Page_last 1517 _Citation.Year 2017 _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 Gaurang Bhide . P. . . 26929 1 2 Gerd Prehna . . . . 26929 1 3 Benjamin Ramirez . E. . . 26929 1 4 Karen Colley . J. . . 26929 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26929 _Assembly.ID 1 _Assembly.Name 'NCAM FN1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'NCAM FN1' 1 $NCAM_FN1 A . yes native no no . . . 26929 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2HAZ . . X-ray . . . 26929 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NCAM_FN1 _Entity.Sf_category entity _Entity.Sf_framecode NCAM_FN1 _Entity.Entry_ID 26929 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NCAM_FN1 _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 ; MGSSHHHHHHSSGLVPRGSH MQADTPSSPSIDQVEPYSST AQVQFDEPEATGGVPILKYK AEWRAVGEEVWHSKWYDAKE ASMEGIVTIVGLKPETTYAV RLAALNGKGLGEISAASEFK TQPVQGE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . _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 1 485 MET . 26929 1 2 486 GLY . 26929 1 3 487 SER . 26929 1 4 488 SER . 26929 1 5 489 HIS . 26929 1 6 490 HIS . 26929 1 7 491 HIS . 26929 1 8 492 HIS . 26929 1 9 493 HIS . 26929 1 10 494 HIS . 26929 1 11 495 SER . 26929 1 12 496 SER . 26929 1 13 497 GLY . 26929 1 14 498 LEU . 26929 1 15 499 VAL . 26929 1 16 500 PRO . 26929 1 17 501 ARG . 26929 1 18 502 GLY . 26929 1 19 503 SER . 26929 1 20 504 HIS . 26929 1 21 505 MET . 26929 1 22 506 GLN . 26929 1 23 507 ALA . 26929 1 24 508 ASP . 26929 1 25 509 THR . 26929 1 26 510 PRO . 26929 1 27 511 SER . 26929 1 28 512 SER . 26929 1 29 513 PRO . 26929 1 30 514 SER . 26929 1 31 515 ILE . 26929 1 32 516 ASP . 26929 1 33 517 GLN . 26929 1 34 518 VAL . 26929 1 35 519 GLU . 26929 1 36 520 PRO . 26929 1 37 521 TYR . 26929 1 38 522 SER . 26929 1 39 523 SER . 26929 1 40 524 THR . 26929 1 41 525 ALA . 26929 1 42 526 GLN . 26929 1 43 527 VAL . 26929 1 44 528 GLN . 26929 1 45 529 PHE . 26929 1 46 530 ASP . 26929 1 47 531 GLU . 26929 1 48 532 PRO . 26929 1 49 533 GLU . 26929 1 50 534 ALA . 26929 1 51 535 THR . 26929 1 52 536 GLY . 26929 1 53 537 GLY . 26929 1 54 538 VAL . 26929 1 55 539 PRO . 26929 1 56 540 ILE . 26929 1 57 541 LEU . 26929 1 58 542 LYS . 26929 1 59 543 TYR . 26929 1 60 544 LYS . 26929 1 61 545 ALA . 26929 1 62 546 GLU . 26929 1 63 547 TRP . 26929 1 64 548 ARG . 26929 1 65 549 ALA . 26929 1 66 550 VAL . 26929 1 67 551 GLY . 26929 1 68 552 GLU . 26929 1 69 553 GLU . 26929 1 70 554 VAL . 26929 1 71 555 TRP . 26929 1 72 556 HIS . 26929 1 73 557 SER . 26929 1 74 558 LYS . 26929 1 75 559 TRP . 26929 1 76 560 TYR . 26929 1 77 561 ASP . 26929 1 78 562 ALA . 26929 1 79 563 LYS . 26929 1 80 564 GLU . 26929 1 81 565 ALA . 26929 1 82 566 SER . 26929 1 83 567 MET . 26929 1 84 568 GLU . 26929 1 85 569 GLY . 26929 1 86 570 ILE . 26929 1 87 571 VAL . 26929 1 88 572 THR . 26929 1 89 573 ILE . 26929 1 90 574 VAL . 26929 1 91 575 GLY . 26929 1 92 576 LEU . 26929 1 93 577 LYS . 26929 1 94 578 PRO . 26929 1 95 579 GLU . 26929 1 96 580 THR . 26929 1 97 581 THR . 26929 1 98 582 TYR . 26929 1 99 583 ALA . 26929 1 100 584 VAL . 26929 1 101 585 ARG . 26929 1 102 586 LEU . 26929 1 103 587 ALA . 26929 1 104 588 ALA . 26929 1 105 589 LEU . 26929 1 106 590 ASN . 26929 1 107 591 GLY . 26929 1 108 592 LYS . 26929 1 109 593 GLY . 26929 1 110 594 LEU . 26929 1 111 595 GLY . 26929 1 112 596 GLU . 26929 1 113 597 ILE . 26929 1 114 598 SER . 26929 1 115 599 ALA . 26929 1 116 600 ALA . 26929 1 117 601 SER . 26929 1 118 602 GLU . 26929 1 119 603 PHE . 26929 1 120 604 LYS . 26929 1 121 605 THR . 26929 1 122 606 GLN . 26929 1 123 607 PRO . 26929 1 124 608 VAL . 26929 1 125 609 GLN . 26929 1 126 610 GLY . 26929 1 127 611 GLU . 26929 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 26929 1 . GLY 2 2 26929 1 . SER 3 3 26929 1 . SER 4 4 26929 1 . HIS 5 5 26929 1 . HIS 6 6 26929 1 . HIS 7 7 26929 1 . HIS 8 8 26929 1 . HIS 9 9 26929 1 . HIS 10 10 26929 1 . SER 11 11 26929 1 . SER 12 12 26929 1 . GLY 13 13 26929 1 . LEU 14 14 26929 1 . VAL 15 15 26929 1 . PRO 16 16 26929 1 . ARG 17 17 26929 1 . GLY 18 18 26929 1 . SER 19 19 26929 1 . HIS 20 20 26929 1 . MET 21 21 26929 1 . GLN 22 22 26929 1 . ALA 23 23 26929 1 . ASP 24 24 26929 1 . THR 25 25 26929 1 . PRO 26 26 26929 1 . SER 27 27 26929 1 . SER 28 28 26929 1 . PRO 29 29 26929 1 . SER 30 30 26929 1 . ILE 31 31 26929 1 . ASP 32 32 26929 1 . GLN 33 33 26929 1 . VAL 34 34 26929 1 . GLU 35 35 26929 1 . PRO 36 36 26929 1 . TYR 37 37 26929 1 . SER 38 38 26929 1 . SER 39 39 26929 1 . THR 40 40 26929 1 . ALA 41 41 26929 1 . GLN 42 42 26929 1 . VAL 43 43 26929 1 . GLN 44 44 26929 1 . PHE 45 45 26929 1 . ASP 46 46 26929 1 . GLU 47 47 26929 1 . PRO 48 48 26929 1 . GLU 49 49 26929 1 . ALA 50 50 26929 1 . THR 51 51 26929 1 . GLY 52 52 26929 1 . GLY 53 53 26929 1 . VAL 54 54 26929 1 . PRO 55 55 26929 1 . ILE 56 56 26929 1 . LEU 57 57 26929 1 . LYS 58 58 26929 1 . TYR 59 59 26929 1 . LYS 60 60 26929 1 . ALA 61 61 26929 1 . GLU 62 62 26929 1 . TRP 63 63 26929 1 . ARG 64 64 26929 1 . ALA 65 65 26929 1 . VAL 66 66 26929 1 . GLY 67 67 26929 1 . GLU 68 68 26929 1 . GLU 69 69 26929 1 . VAL 70 70 26929 1 . TRP 71 71 26929 1 . HIS 72 72 26929 1 . SER 73 73 26929 1 . LYS 74 74 26929 1 . TRP 75 75 26929 1 . TYR 76 76 26929 1 . ASP 77 77 26929 1 . ALA 78 78 26929 1 . LYS 79 79 26929 1 . GLU 80 80 26929 1 . ALA 81 81 26929 1 . SER 82 82 26929 1 . MET 83 83 26929 1 . GLU 84 84 26929 1 . GLY 85 85 26929 1 . ILE 86 86 26929 1 . VAL 87 87 26929 1 . THR 88 88 26929 1 . ILE 89 89 26929 1 . VAL 90 90 26929 1 . GLY 91 91 26929 1 . LEU 92 92 26929 1 . LYS 93 93 26929 1 . PRO 94 94 26929 1 . GLU 95 95 26929 1 . THR 96 96 26929 1 . THR 97 97 26929 1 . TYR 98 98 26929 1 . ALA 99 99 26929 1 . VAL 100 100 26929 1 . ARG 101 101 26929 1 . LEU 102 102 26929 1 . ALA 103 103 26929 1 . ALA 104 104 26929 1 . LEU 105 105 26929 1 . ASN 106 106 26929 1 . GLY 107 107 26929 1 . LYS 108 108 26929 1 . GLY 109 109 26929 1 . LEU 110 110 26929 1 . GLY 111 111 26929 1 . GLU 112 112 26929 1 . ILE 113 113 26929 1 . SER 114 114 26929 1 . ALA 115 115 26929 1 . ALA 116 116 26929 1 . SER 117 117 26929 1 . GLU 118 118 26929 1 . PHE 119 119 26929 1 . LYS 120 120 26929 1 . THR 121 121 26929 1 . GLN 122 122 26929 1 . PRO 123 123 26929 1 . VAL 124 124 26929 1 . GLN 125 125 26929 1 . GLY 126 126 26929 1 . GLU 127 127 26929 1 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 26929 _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 $NCAM_FN1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26929 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 26929 _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 $NCAM_FN1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET14(b) . . . 26929 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26929 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NCAM FN1' '[U-99% 13C; U-99% 15N]' . . 1 $NCAM_FN1 . . 500 . . mM . . . . 26929 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26929 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 26929 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26929 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26929 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 26929 _Sample_condition_list.ID 1 _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' 0.3 . M 26929 1 pH 6.6 . pH 26929 1 pressure 1 . atm 26929 1 temperature 298 . K 26929 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 26929 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26929 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26929 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26929 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26929 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26929 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26929 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26929 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26929 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 26929 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 26929 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26929 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26929 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26929 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26929 5 'data analysis' 26929 5 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 26929 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26929 _NMR_spectrometer_list.ID 1 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 DRX . 600 . . . 26929 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 26929 _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 . . . . . . . . . . . . . . . . 26929 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26929 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26929 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26929 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26929 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26929 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26929 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 26929 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 acetate 'methyl carbon' . . . . ppm 26.1 external direct 1.0 . . . . . 26929 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 26929 1 N 15 urea nitrogen . . . . ppm 77.6 external direct 1.0 . . . . . 26929 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 26929 _Assigned_chem_shift_list.ID 1 _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' . . . 26929 1 2 '3D CBCA(CO)NH' . . . 26929 1 3 '3D HNCO' . . . 26929 1 4 '3D HNCA' . . . 26929 1 5 '3D HNCACB' . . . 26929 1 6 '3D HN(CO)CA' . . . 26929 1 7 '3D HCACO' . . . 26929 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 22 22 GLN H H 1 8.331 0.002 . 1 . . . . 506 Q HN . 26929 1 2 . 1 1 22 22 GLN C C 13 175.184 0.006 . 1 . . . . 506 Q C . 26929 1 3 . 1 1 22 22 GLN CA C 13 55.661 0.002 . 1 . . . . 506 Q CA . 26929 1 4 . 1 1 22 22 GLN CB C 13 29.358 0.070 . 1 . . . . 506 Q CB . 26929 1 5 . 1 1 22 22 GLN N N 15 121.729 0.008 . 1 . . . . 506 Q N . 26929 1 6 . 1 1 23 23 ALA H H 1 8.223 0.006 . 1 . . . . 507 A HN . 26929 1 7 . 1 1 23 23 ALA C C 13 176.464 0.014 . 1 . . . . 507 A C . 26929 1 8 . 1 1 23 23 ALA CA C 13 52.335 0.051 . 1 . . . . 507 A CA . 26929 1 9 . 1 1 23 23 ALA CB C 13 20.155 0.082 . 1 . . . . 507 A CB . 26929 1 10 . 1 1 23 23 ALA N N 15 125.403 0.029 . 1 . . . . 507 A N . 26929 1 11 . 1 1 24 24 ASP H H 1 8.528 0.004 . 1 . . . . 508 D HN . 26929 1 12 . 1 1 24 24 ASP C C 13 175.851 0.015 . 1 . . . . 508 D C . 26929 1 13 . 1 1 24 24 ASP CA C 13 53.657 0.046 . 1 . . . . 508 D CA . 26929 1 14 . 1 1 24 24 ASP CB C 13 42.316 0.092 . 1 . . . . 508 D CB . 26929 1 15 . 1 1 24 24 ASP N N 15 118.922 0.017 . 1 . . . . 508 D N . 26929 1 16 . 1 1 25 25 THR H H 1 7.793 0.002 . 1 . . . . 509 T HN . 26929 1 17 . 1 1 25 25 THR C C 13 172.077 0.000 . 1 . . . . 509 T C . 26929 1 18 . 1 1 25 25 THR CA C 13 59.593 0.000 . 1 . . . . 509 T CA . 26929 1 19 . 1 1 25 25 THR CB C 13 67.894 0.000 . 1 . . . . 509 T CB . 26929 1 20 . 1 1 25 25 THR N N 15 108.895 0.007 . 1 . . . . 509 T N . 26929 1 21 . 1 1 26 26 PRO C C 13 177.059 0.000 . 1 . . . . 510 P C . 26929 1 22 . 1 1 26 26 PRO CA C 13 63.100 0.000 . 1 . . . . 510 P CA . 26929 1 23 . 1 1 26 26 PRO CB C 13 33.449 0.000 . 1 . . . . 510 P CB . 26929 1 24 . 1 1 27 27 SER H H 1 8.486 0.005 . 1 . . . . 511 S HN . 26929 1 25 . 1 1 27 27 SER C C 13 173.790 0.013 . 1 . . . . 511 S C . 26929 1 26 . 1 1 27 27 SER CA C 13 58.601 0.024 . 1 . . . . 511 S CA . 26929 1 27 . 1 1 27 27 SER CB C 13 63.357 0.000 . 1 . . . . 511 S CB . 26929 1 28 . 1 1 27 27 SER N N 15 116.423 0.014 . 1 . . . . 511 S N . 26929 1 29 . 1 1 28 28 SER H H 1 8.616 0.004 . 1 . . . . 512 S HN . 26929 1 30 . 1 1 28 28 SER C C 13 174.696 0.000 . 1 . . . . 512 S C . 26929 1 31 . 1 1 28 28 SER CA C 13 56.987 0.000 . 1 . . . . 512 S CA . 26929 1 32 . 1 1 28 28 SER CB C 13 63.357 0.000 . 1 . . . . 512 S CB . 26929 1 33 . 1 1 28 28 SER N N 15 114.219 0.015 . 1 . . . . 512 S N . 26929 1 34 . 1 1 29 29 PRO C C 13 174.414 0.000 . 1 . . . . 513 P C . 26929 1 35 . 1 1 29 29 PRO CA C 13 62.290 0.000 . 1 . . . . 513 P CA . 26929 1 36 . 1 1 29 29 PRO CB C 13 32.724 0.000 . 1 . . . . 513 P CB . 26929 1 37 . 1 1 30 30 SER H H 1 8.040 0.005 . 1 . . . . 514 S HN . 26929 1 38 . 1 1 30 30 SER C C 13 173.839 0.008 . 1 . . . . 514 S C . 26929 1 39 . 1 1 30 30 SER CA C 13 56.802 0.046 . 1 . . . . 514 S CA . 26929 1 40 . 1 1 30 30 SER CB C 13 64.752 0.004 . 1 . . . . 514 S CB . 26929 1 41 . 1 1 30 30 SER N N 15 112.449 0.011 . 1 . . . . 514 S N . 26929 1 42 . 1 1 31 31 ILE H H 1 9.123 0.004 . 1 . . . . 515 I HN . 26929 1 43 . 1 1 31 31 ILE C C 13 175.126 0.000 . 1 . . . . 515 I C . 26929 1 44 . 1 1 31 31 ILE CA C 13 62.738 0.046 . 1 . . . . 515 I CA . 26929 1 45 . 1 1 31 31 ILE CB C 13 37.398 0.000 . 1 . . . . 515 I CB . 26929 1 46 . 1 1 31 31 ILE N N 15 125.944 0.022 . 1 . . . . 515 I N . 26929 1 47 . 1 1 32 32 ASP H H 1 9.009 0.007 . 1 . . . . 516 D HN . 26929 1 48 . 1 1 32 32 ASP C C 13 175.559 0.000 . 1 . . . . 516 D C . 26929 1 49 . 1 1 32 32 ASP CA C 13 55.584 0.021 . 1 . . . . 516 D CA . 26929 1 50 . 1 1 32 32 ASP CB C 13 42.200 0.068 . 1 . . . . 516 D CB . 26929 1 51 . 1 1 32 32 ASP N N 15 130.059 0.056 . 1 . . . . 516 D N . 26929 1 52 . 1 1 33 33 GLN H H 1 7.483 0.005 . 1 . . . . 517 Q HN . 26929 1 53 . 1 1 33 33 GLN C C 13 173.035 0.012 . 1 . . . . 517 Q C . 26929 1 54 . 1 1 33 33 GLN CA C 13 55.135 0.012 . 1 . . . . 517 Q CA . 26929 1 55 . 1 1 33 33 GLN CB C 13 31.564 0.034 . 1 . . . . 517 Q CB . 26929 1 56 . 1 1 33 33 GLN N N 15 113.420 0.025 . 1 . . . . 517 Q N . 26929 1 57 . 1 1 34 34 VAL H H 1 8.522 0.004 . 1 . . . . 518 V HN . 26929 1 58 . 1 1 34 34 VAL C C 13 174.629 0.001 . 1 . . . . 518 V C . 26929 1 59 . 1 1 34 34 VAL CA C 13 60.907 0.047 . 1 . . . . 518 V CA . 26929 1 60 . 1 1 34 34 VAL CB C 13 33.712 0.026 . 1 . . . . 518 V CB . 26929 1 61 . 1 1 34 34 VAL N N 15 121.698 0.031 . 1 . . . . 518 V N . 26929 1 62 . 1 1 35 35 GLU H H 1 8.956 0.004 . 1 . . . . 519 E HN . 26929 1 63 . 1 1 35 35 GLU C C 13 174.571 0.000 . 1 . . . . 519 E C . 26929 1 64 . 1 1 35 35 GLU CA C 13 52.007 0.034 . 1 . . . . 519 E CA . 26929 1 65 . 1 1 35 35 GLU CB C 13 31.242 0.000 . 1 . . . . 519 E CB . 26929 1 66 . 1 1 35 35 GLU N N 15 129.619 0.043 . 1 . . . . 519 E N . 26929 1 67 . 1 1 36 36 PRO C C 13 175.661 0.000 . 1 . . . . 520 P C . 26929 1 68 . 1 1 36 36 PRO CA C 13 61.274 0.000 . 1 . . . . 520 P CA . 26929 1 69 . 1 1 36 36 PRO CB C 13 34.194 0.000 . 1 . . . . 520 P CB . 26929 1 70 . 1 1 37 37 TYR H H 1 8.433 0.003 . 1 . . . . 521 Y HN . 26929 1 71 . 1 1 37 37 TYR C C 13 175.611 0.012 . 1 . . . . 521 Y C . 26929 1 72 . 1 1 37 37 TYR CA C 13 56.971 0.016 . 1 . . . . 521 Y CA . 26929 1 73 . 1 1 37 37 TYR CB C 13 36.943 0.044 . 1 . . . . 521 Y CB . 26929 1 74 . 1 1 37 37 TYR N N 15 123.109 0.025 . 1 . . . . 521 Y N . 26929 1 75 . 1 1 38 38 SER H H 1 8.371 0.005 . 1 . . . . 522 S HN . 26929 1 76 . 1 1 38 38 SER C C 13 173.389 0.038 . 1 . . . . 522 S C . 26929 1 77 . 1 1 38 38 SER CA C 13 61.016 0.036 . 1 . . . . 522 S CA . 26929 1 78 . 1 1 38 38 SER CB C 13 63.590 0.050 . 1 . . . . 522 S CB . 26929 1 79 . 1 1 38 38 SER N N 15 117.882 0.034 . 1 . . . . 522 S N . 26929 1 80 . 1 1 39 39 SER H H 1 8.019 0.005 . 1 . . . . 523 S HN . 26929 1 81 . 1 1 39 39 SER C C 13 174.248 0.024 . 1 . . . . 523 S C . 26929 1 82 . 1 1 39 39 SER CA C 13 56.975 0.033 . 1 . . . . 523 S CA . 26929 1 83 . 1 1 39 39 SER CB C 13 65.529 0.066 . 1 . . . . 523 S CB . 26929 1 84 . 1 1 39 39 SER N N 15 109.082 0.032 . 1 . . . . 523 S N . 26929 1 85 . 1 1 40 40 THR H H 1 7.278 0.003 . 1 . . . . 524 T HN . 26929 1 86 . 1 1 40 40 THR C C 13 172.655 0.001 . 1 . . . . 524 T C . 26929 1 87 . 1 1 40 40 THR CA C 13 58.673 0.080 . 1 . . . . 524 T CA . 26929 1 88 . 1 1 40 40 THR CB C 13 73.337 0.003 . 1 . . . . 524 T CB . 26929 1 89 . 1 1 40 40 THR N N 15 111.182 0.015 . 1 . . . . 524 T N . 26929 1 90 . 1 1 41 41 ALA H H 1 8.362 0.006 . 1 . . . . 525 A HN . 26929 1 91 . 1 1 41 41 ALA C C 13 174.692 0.044 . 1 . . . . 525 A C . 26929 1 92 . 1 1 41 41 ALA CA C 13 51.911 0.026 . 1 . . . . 525 A CA . 26929 1 93 . 1 1 41 41 ALA CB C 13 22.049 0.073 . 1 . . . . 525 A CB . 26929 1 94 . 1 1 41 41 ALA N N 15 117.348 0.027 . 1 . . . . 525 A N . 26929 1 95 . 1 1 42 42 GLN H H 1 8.329 0.009 . 1 . . . . 526 Q HN . 26929 1 96 . 1 1 42 42 GLN C C 13 174.147 0.033 . 1 . . . . 526 Q C . 26929 1 97 . 1 1 42 42 GLN CA C 13 54.863 0.011 . 1 . . . . 526 Q CA . 26929 1 98 . 1 1 42 42 GLN CB C 13 30.437 0.043 . 1 . . . . 526 Q CB . 26929 1 99 . 1 1 42 42 GLN N N 15 120.915 0.043 . 1 . . . . 526 Q N . 26929 1 100 . 1 1 43 43 VAL H H 1 9.122 0.006 . 1 . . . . 527 V HN . 26929 1 101 . 1 1 43 43 VAL C C 13 173.873 0.016 . 1 . . . . 527 V C . 26929 1 102 . 1 1 43 43 VAL CA C 13 62.120 0.050 . 1 . . . . 527 V CA . 26929 1 103 . 1 1 43 43 VAL CB C 13 31.900 0.060 . 1 . . . . 527 V CB . 26929 1 104 . 1 1 43 43 VAL N N 15 127.446 0.021 . 1 . . . . 527 V N . 26929 1 105 . 1 1 44 44 GLN H H 1 8.689 0.006 . 1 . . . . 528 Q HN . 26929 1 106 . 1 1 44 44 GLN C C 13 175.451 0.004 . 1 . . . . 528 Q C . 26929 1 107 . 1 1 44 44 GLN CA C 13 54.879 0.070 . 1 . . . . 528 Q CA . 26929 1 108 . 1 1 44 44 GLN CB C 13 29.412 0.036 . 1 . . . . 528 Q CB . 26929 1 109 . 1 1 44 44 GLN N N 15 127.832 0.033 . 1 . . . . 528 Q N . 26929 1 110 . 1 1 45 45 PHE H H 1 8.316 0.006 . 1 . . . . 529 F HN . 26929 1 111 . 1 1 45 45 PHE C C 13 171.707 0.001 . 1 . . . . 529 F C . 26929 1 112 . 1 1 45 45 PHE CA C 13 54.953 0.027 . 1 . . . . 529 F CA . 26929 1 113 . 1 1 45 45 PHE CB C 13 43.778 0.045 . 1 . . . . 529 F CB . 26929 1 114 . 1 1 45 45 PHE N N 15 124.042 0.055 . 1 . . . . 529 F N . 26929 1 115 . 1 1 46 46 ASP H H 1 9.087 0.004 . 1 . . . . 530 D HN . 26929 1 116 . 1 1 46 46 ASP C C 13 176.891 0.000 . 1 . . . . 530 D C . 26929 1 117 . 1 1 46 46 ASP CA C 13 52.237 0.055 . 1 . . . . 530 D CA . 26929 1 118 . 1 1 46 46 ASP CB C 13 43.336 0.005 . 1 . . . . 530 D CB . 26929 1 119 . 1 1 46 46 ASP N N 15 119.984 0.037 . 1 . . . . 530 D N . 26929 1 120 . 1 1 47 47 GLU H H 1 8.478 0.009 . 1 . . . . 531 E HN . 26929 1 121 . 1 1 47 47 GLU C C 13 173.961 0.000 . 1 . . . . 531 E C . 26929 1 122 . 1 1 47 47 GLU CA C 13 56.359 0.000 . 1 . . . . 531 E CA . 26929 1 123 . 1 1 47 47 GLU CB C 13 29.013 0.000 . 1 . . . . 531 E CB . 26929 1 124 . 1 1 47 47 GLU N N 15 122.178 0.069 . 1 . . . . 531 E N . 26929 1 125 . 1 1 48 48 PRO C C 13 175.559 0.000 . 1 . . . . 532 P C . 26929 1 126 . 1 1 48 48 PRO CA C 13 62.860 0.000 . 1 . . . . 532 P CA . 26929 1 127 . 1 1 48 48 PRO CB C 13 32.959 0.000 . 1 . . . . 532 P CB . 26929 1 128 . 1 1 49 49 GLU H H 1 8.437 0.005 . 1 . . . . 533 E HN . 26929 1 129 . 1 1 49 49 GLU C C 13 175.932 0.019 . 1 . . . . 533 E C . 26929 1 130 . 1 1 49 49 GLU CA C 13 58.141 0.020 . 1 . . . . 533 E CA . 26929 1 131 . 1 1 49 49 GLU CB C 13 30.039 0.102 . 1 . . . . 533 E CB . 26929 1 132 . 1 1 49 49 GLU N N 15 121.400 0.027 . 1 . . . . 533 E N . 26929 1 133 . 1 1 50 50 ALA H H 1 8.045 0.008 . 1 . . . . 534 A HN . 26929 1 134 . 1 1 50 50 ALA C C 13 176.907 0.015 . 1 . . . . 534 A C . 26929 1 135 . 1 1 50 50 ALA CA C 13 50.740 0.004 . 1 . . . . 534 A CA . 26929 1 136 . 1 1 50 50 ALA CB C 13 20.380 0.113 . 1 . . . . 534 A CB . 26929 1 137 . 1 1 50 50 ALA N N 15 121.617 0.040 . 1 . . . . 534 A N . 26929 1 138 . 1 1 51 51 THR H H 1 8.606 0.002 . 1 . . . . 535 T HN . 26929 1 139 . 1 1 51 51 THR C C 13 174.793 0.000 . 1 . . . . 535 T C . 26929 1 140 . 1 1 51 51 THR CA C 13 62.340 0.026 . 1 . . . . 535 T CA . 26929 1 141 . 1 1 51 51 THR CB C 13 70.132 0.061 . 1 . . . . 535 T CB . 26929 1 142 . 1 1 51 51 THR N N 15 112.586 0.015 . 1 . . . . 535 T N . 26929 1 143 . 1 1 52 52 GLY H H 1 8.224 0.005 . 1 . . . . 536 G HN . 26929 1 144 . 1 1 52 52 GLY C C 13 175.060 0.016 . 1 . . . . 536 G C . 26929 1 145 . 1 1 52 52 GLY CA C 13 45.310 0.031 . 1 . . . . 536 G CA . 26929 1 146 . 1 1 52 52 GLY N N 15 107.946 0.020 . 1 . . . . 536 G N . 26929 1 147 . 1 1 53 53 GLY H H 1 8.197 0.006 . 1 . . . . 537 G HN . 26929 1 148 . 1 1 53 53 GLY C C 13 173.363 0.000 . 1 . . . . 537 G C . 26929 1 149 . 1 1 53 53 GLY CA C 13 45.162 0.063 . 1 . . . . 537 G CA . 26929 1 150 . 1 1 53 53 GLY N N 15 106.611 0.031 . 1 . . . . 537 G N . 26929 1 151 . 1 1 54 54 VAL H H 1 7.066 0.006 . 1 . . . . 538 V HN . 26929 1 152 . 1 1 54 54 VAL C C 13 173.276 0.000 . 1 . . . . 538 V C . 26929 1 153 . 1 1 54 54 VAL CA C 13 58.520 0.000 . 1 . . . . 538 V CA . 26929 1 154 . 1 1 54 54 VAL CB C 13 32.523 0.000 . 1 . . . . 538 V CB . 26929 1 155 . 1 1 54 54 VAL N N 15 113.731 0.010 . 1 . . . . 538 V N . 26929 1 156 . 1 1 55 55 PRO C C 13 177.301 0.000 . 1 . . . . 539 P C . 26929 1 157 . 1 1 55 55 PRO CA C 13 62.975 0.000 . 1 . . . . 539 P CA . 26929 1 158 . 1 1 55 55 PRO CB C 13 32.459 0.001 . 1 . . . . 539 P CB . 26929 1 159 . 1 1 56 56 ILE H H 1 8.492 0.004 . 1 . . . . 540 I HN . 26929 1 160 . 1 1 56 56 ILE C C 13 171.381 0.003 . 1 . . . . 540 I C . 26929 1 161 . 1 1 56 56 ILE CA C 13 62.786 0.037 . 1 . . . . 540 I CA . 26929 1 162 . 1 1 56 56 ILE CB C 13 37.033 0.000 . 1 . . . . 540 I CB . 26929 1 163 . 1 1 56 56 ILE N N 15 120.030 0.052 . 1 . . . . 540 I N . 26929 1 164 . 1 1 57 57 LEU H H 1 8.363 0.005 . 1 . . . . 541 L HN . 26929 1 165 . 1 1 57 57 LEU C C 13 178.859 0.000 . 1 . . . . 541 L C . 26929 1 166 . 1 1 57 57 LEU CA C 13 56.167 0.000 . 1 . . . . 541 L CA . 26929 1 167 . 1 1 57 57 LEU CB C 13 44.123 0.000 . 1 . . . . 541 L CB . 26929 1 168 . 1 1 57 57 LEU N N 15 122.201 0.001 . 1 . . . . 541 L N . 26929 1 169 . 1 1 58 58 LYS H H 1 7.741 0.004 . 1 . . . . 542 K HN . 26929 1 170 . 1 1 58 58 LYS C C 13 173.710 0.020 . 1 . . . . 542 K C . 26929 1 171 . 1 1 58 58 LYS CA C 13 54.926 0.018 . 1 . . . . 542 K CA . 26929 1 172 . 1 1 58 58 LYS CB C 13 40.370 0.057 . 1 . . . . 542 K CB . 26929 1 173 . 1 1 58 58 LYS N N 15 115.377 0.014 . 1 . . . . 542 K N . 26929 1 174 . 1 1 59 59 TYR H H 1 9.437 0.003 . 1 . . . . 543 Y HN . 26929 1 175 . 1 1 59 59 TYR C C 13 173.773 0.032 . 1 . . . . 543 Y C . 26929 1 176 . 1 1 59 59 TYR CA C 13 57.943 0.007 . 1 . . . . 543 Y CA . 26929 1 177 . 1 1 59 59 TYR CB C 13 42.137 0.025 . 1 . . . . 543 Y CB . 26929 1 178 . 1 1 59 59 TYR N N 15 116.467 0.019 . 1 . . . . 543 Y N . 26929 1 179 . 1 1 60 60 LYS H H 1 9.291 0.005 . 1 . . . . 544 K HN . 26929 1 180 . 1 1 60 60 LYS C C 13 175.347 0.015 . 1 . . . . 544 K C . 26929 1 181 . 1 1 60 60 LYS CA C 13 54.534 0.000 . 1 . . . . 544 K CA . 26929 1 182 . 1 1 60 60 LYS CB C 13 35.035 0.000 . 1 . . . . 544 K CB . 26929 1 183 . 1 1 60 60 LYS N N 15 124.124 0.019 . 1 . . . . 544 K N . 26929 1 184 . 1 1 61 61 ALA H H 1 8.936 0.012 . 1 . . . . 545 A HN . 26929 1 185 . 1 1 61 61 ALA C C 13 175.863 0.007 . 1 . . . . 545 A C . 26929 1 186 . 1 1 61 61 ALA CA C 13 50.204 0.039 . 1 . . . . 545 A CA . 26929 1 187 . 1 1 61 61 ALA CB C 13 22.114 0.091 . 1 . . . . 545 A CB . 26929 1 188 . 1 1 61 61 ALA N N 15 127.998 0.018 . 1 . . . . 545 A N . 26929 1 189 . 1 1 62 62 GLU H H 1 8.891 0.005 . 1 . . . . 546 E HN . 26929 1 190 . 1 1 62 62 GLU C C 13 175.262 0.033 . 1 . . . . 546 E C . 26929 1 191 . 1 1 62 62 GLU CA C 13 53.579 0.040 . 1 . . . . 546 E CA . 26929 1 192 . 1 1 62 62 GLU CB C 13 34.647 0.031 . 1 . . . . 546 E CB . 26929 1 193 . 1 1 62 62 GLU N N 15 119.275 0.016 . 1 . . . . 546 E N . 26929 1 194 . 1 1 63 63 TRP H H 1 8.824 0.003 . 1 . . . . 547 W HN . 26929 1 195 . 1 1 63 63 TRP C C 13 174.053 0.023 . 1 . . . . 547 W C . 26929 1 196 . 1 1 63 63 TRP CA C 13 57.074 0.041 . 1 . . . . 547 W CA . 26929 1 197 . 1 1 63 63 TRP CB C 13 32.986 0.108 . 1 . . . . 547 W CB . 26929 1 198 . 1 1 63 63 TRP N N 15 120.440 0.017 . 1 . . . . 547 W N . 26929 1 199 . 1 1 64 64 ARG H H 1 8.687 0.004 . 1 . . . . 548 R HN . 26929 1 200 . 1 1 64 64 ARG C C 13 174.828 0.008 . 1 . . . . 548 R C . 26929 1 201 . 1 1 64 64 ARG CA C 13 55.232 0.055 . 1 . . . . 548 R CA . 26929 1 202 . 1 1 64 64 ARG CB C 13 33.086 0.007 . 1 . . . . 548 R CB . 26929 1 203 . 1 1 64 64 ARG N N 15 117.471 0.012 . 1 . . . . 548 R N . 26929 1 204 . 1 1 65 65 ALA H H 1 9.493 0.005 . 1 . . . . 549 A HN . 26929 1 205 . 1 1 65 65 ALA C C 13 178.093 0.000 . 1 . . . . 549 A C . 26929 1 206 . 1 1 65 65 ALA CA C 13 51.266 0.030 . 1 . . . . 549 A CA . 26929 1 207 . 1 1 65 65 ALA CB C 13 18.170 0.091 . 1 . . . . 549 A CB . 26929 1 208 . 1 1 65 65 ALA N N 15 130.880 0.077 . 1 . . . . 549 A N . 26929 1 209 . 1 1 66 66 VAL H H 1 7.890 0.004 . 1 . . . . 550 V HN . 26929 1 210 . 1 1 66 66 VAL C C 13 177.633 0.063 . 1 . . . . 550 V C . 26929 1 211 . 1 1 66 66 VAL CA C 13 65.330 0.000 . 1 . . . . 550 V CA . 26929 1 212 . 1 1 66 66 VAL CB C 13 31.027 0.037 . 1 . . . . 550 V CB . 26929 1 213 . 1 1 66 66 VAL N N 15 121.423 0.017 . 1 . . . . 550 V N . 26929 1 214 . 1 1 67 67 GLY H H 1 8.571 0.004 . 1 . . . . 551 G HN . 26929 1 215 . 1 1 67 67 GLY C C 13 174.395 0.000 . 1 . . . . 551 G C . 26929 1 216 . 1 1 67 67 GLY CA C 13 44.785 0.007 . 1 . . . . 551 G CA . 26929 1 217 . 1 1 67 67 GLY N N 15 115.689 0.009 . 1 . . . . 551 G N . 26929 1 218 . 1 1 68 68 GLU H H 1 8.031 0.008 . 1 . . . . 552 E HN . 26929 1 219 . 1 1 68 68 GLU C C 13 176.153 0.015 . 1 . . . . 552 E C . 26929 1 220 . 1 1 68 68 GLU CA C 13 55.597 0.048 . 1 . . . . 552 E CA . 26929 1 221 . 1 1 68 68 GLU CB C 13 31.135 0.043 . 1 . . . . 552 E CB . 26929 1 222 . 1 1 68 68 GLU N N 15 120.335 0.023 . 1 . . . . 552 E N . 26929 1 223 . 1 1 69 69 GLU H H 1 8.566 0.003 . 1 . . . . 553 E HN . 26929 1 224 . 1 1 69 69 GLU C C 13 176.741 0.016 . 1 . . . . 553 E C . 26929 1 225 . 1 1 69 69 GLU CA C 13 56.951 0.030 . 1 . . . . 553 E CA . 26929 1 226 . 1 1 69 69 GLU CB C 13 31.213 0.085 . 1 . . . . 553 E CB . 26929 1 227 . 1 1 69 69 GLU N N 15 118.965 0.026 . 1 . . . . 553 E N . 26929 1 228 . 1 1 70 70 VAL H H 1 7.170 0.003 . 1 . . . . 554 V HN . 26929 1 229 . 1 1 70 70 VAL C C 13 174.269 0.033 . 1 . . . . 554 V C . 26929 1 230 . 1 1 70 70 VAL CA C 13 61.364 0.055 . 1 . . . . 554 V CA . 26929 1 231 . 1 1 70 70 VAL CB C 13 33.502 0.007 . 1 . . . . 554 V CB . 26929 1 232 . 1 1 70 70 VAL N N 15 117.954 0.011 . 1 . . . . 554 V N . 26929 1 233 . 1 1 71 71 TRP H H 1 8.184 0.007 . 1 . . . . 555 W HN . 26929 1 234 . 1 1 71 71 TRP C C 13 177.383 0.016 . 1 . . . . 555 W C . 26929 1 235 . 1 1 71 71 TRP CA C 13 56.737 0.052 . 1 . . . . 555 W CA . 26929 1 236 . 1 1 71 71 TRP CB C 13 29.043 0.091 . 1 . . . . 555 W CB . 26929 1 237 . 1 1 71 71 TRP N N 15 122.971 0.039 . 1 . . . . 555 W N . 26929 1 238 . 1 1 72 72 HIS H H 1 8.953 0.004 . 1 . . . . 556 H HN . 26929 1 239 . 1 1 72 72 HIS C C 13 173.318 0.023 . 1 . . . . 556 H C . 26929 1 240 . 1 1 72 72 HIS CA C 13 54.797 0.013 . 1 . . . . 556 H CA . 26929 1 241 . 1 1 72 72 HIS CB C 13 28.959 0.053 . 1 . . . . 556 H CB . 26929 1 242 . 1 1 72 72 HIS N N 15 124.793 0.014 . 1 . . . . 556 H N . 26929 1 243 . 1 1 73 73 SER H H 1 8.113 0.006 . 1 . . . . 557 S HN . 26929 1 244 . 1 1 73 73 SER C C 13 173.919 0.042 . 1 . . . . 557 S C . 26929 1 245 . 1 1 73 73 SER CA C 13 57.156 0.016 . 1 . . . . 557 S CA . 26929 1 246 . 1 1 73 73 SER CB C 13 67.627 0.010 . 1 . . . . 557 S CB . 26929 1 247 . 1 1 73 73 SER N N 15 111.289 0.034 . 1 . . . . 557 S N . 26929 1 248 . 1 1 74 74 LYS H H 1 8.582 0.004 . 1 . . . . 558 K HN . 26929 1 249 . 1 1 74 74 LYS C C 13 173.006 0.009 . 1 . . . . 558 K C . 26929 1 250 . 1 1 74 74 LYS CA C 13 56.599 0.018 . 1 . . . . 558 K CA . 26929 1 251 . 1 1 74 74 LYS CB C 13 36.224 0.054 . 1 . . . . 558 K CB . 26929 1 252 . 1 1 74 74 LYS N N 15 121.219 0.090 . 1 . . . . 558 K N . 26929 1 253 . 1 1 75 75 TRP H H 1 8.258 0.005 . 1 . . . . 559 W HN . 26929 1 254 . 1 1 75 75 TRP C C 13 176.267 0.006 . 1 . . . . 559 W C . 26929 1 255 . 1 1 75 75 TRP CA C 13 56.324 0.021 . 1 . . . . 559 W CA . 26929 1 256 . 1 1 75 75 TRP CB C 13 31.467 0.078 . 1 . . . . 559 W CB . 26929 1 257 . 1 1 75 75 TRP N N 15 124.007 0.018 . 1 . . . . 559 W N . 26929 1 258 . 1 1 76 76 TYR H H 1 9.794 0.007 . 1 . . . . 560 Y HN . 26929 1 259 . 1 1 76 76 TYR C C 13 175.830 0.008 . 1 . . . . 560 Y C . 26929 1 260 . 1 1 76 76 TYR CA C 13 57.012 0.016 . 1 . . . . 560 Y CA . 26929 1 261 . 1 1 76 76 TYR CB C 13 41.334 0.082 . 1 . . . . 560 Y CB . 26929 1 262 . 1 1 76 76 TYR N N 15 119.842 0.032 . 1 . . . . 560 Y N . 26929 1 263 . 1 1 77 77 ASP H H 1 9.276 0.003 . 1 . . . . 561 D HN . 26929 1 264 . 1 1 77 77 ASP C C 13 177.481 0.000 . 1 . . . . 561 D C . 26929 1 265 . 1 1 77 77 ASP CA C 13 56.122 0.149 . 1 . . . . 561 D CA . 26929 1 266 . 1 1 77 77 ASP CB C 13 42.645 0.144 . 1 . . . . 561 D CB . 26929 1 267 . 1 1 77 77 ASP N N 15 124.795 0.026 . 1 . . . . 561 D N . 26929 1 268 . 1 1 78 78 ALA H H 1 8.175 0.006 . 1 . . . . 562 A HN . 26929 1 269 . 1 1 78 78 ALA C C 13 178.892 0.011 . 1 . . . . 562 A C . 26929 1 270 . 1 1 78 78 ALA CA C 13 55.971 0.025 . 1 . . . . 562 A CA . 26929 1 271 . 1 1 78 78 ALA CB C 13 19.637 0.096 . 1 . . . . 562 A CB . 26929 1 272 . 1 1 78 78 ALA N N 15 127.974 0.049 . 1 . . . . 562 A N . 26929 1 273 . 1 1 79 79 LYS H H 1 8.604 0.005 . 1 . . . . 563 K HN . 26929 1 274 . 1 1 79 79 LYS C C 13 179.321 0.020 . 1 . . . . 563 K C . 26929 1 275 . 1 1 79 79 LYS CA C 13 59.781 0.044 . 1 . . . . 563 K CA . 26929 1 276 . 1 1 79 79 LYS CB C 13 31.367 0.042 . 1 . . . . 563 K CB . 26929 1 277 . 1 1 79 79 LYS N N 15 120.238 0.010 . 1 . . . . 563 K N . 26929 1 278 . 1 1 80 80 GLU H H 1 8.139 0.006 . 1 . . . . 564 E HN . 26929 1 279 . 1 1 80 80 GLU C C 13 179.067 0.012 . 1 . . . . 564 E C . 26929 1 280 . 1 1 80 80 GLU CA C 13 59.275 0.060 . 1 . . . . 564 E CA . 26929 1 281 . 1 1 80 80 GLU CB C 13 30.026 0.064 . 1 . . . . 564 E CB . 26929 1 282 . 1 1 80 80 GLU N N 15 118.813 0.019 . 1 . . . . 564 E N . 26929 1 283 . 1 1 81 81 ALA H H 1 8.119 0.004 . 1 . . . . 565 A HN . 26929 1 284 . 1 1 81 81 ALA C C 13 179.152 0.031 . 1 . . . . 565 A C . 26929 1 285 . 1 1 81 81 ALA CA C 13 54.802 0.038 . 1 . . . . 565 A CA . 26929 1 286 . 1 1 81 81 ALA CB C 13 18.822 0.129 . 1 . . . . 565 A CB . 26929 1 287 . 1 1 81 81 ALA N N 15 120.846 0.028 . 1 . . . . 565 A N . 26929 1 288 . 1 1 82 82 SER H H 1 8.467 0.003 . 1 . . . . 566 S HN . 26929 1 289 . 1 1 82 82 SER C C 13 175.815 0.022 . 1 . . . . 566 S C . 26929 1 290 . 1 1 82 82 SER CA C 13 60.859 0.020 . 1 . . . . 566 S CA . 26929 1 291 . 1 1 82 82 SER CB C 13 63.579 0.027 . 1 . . . . 566 S CB . 26929 1 292 . 1 1 82 82 SER N N 15 110.868 0.014 . 1 . . . . 566 S N . 26929 1 293 . 1 1 83 83 MET H H 1 7.598 0.003 . 1 . . . . 567 M HN . 26929 1 294 . 1 1 83 83 MET C C 13 177.776 0.005 . 1 . . . . 567 M C . 26929 1 295 . 1 1 83 83 MET CA C 13 58.759 0.010 . 1 . . . . 567 M CA . 26929 1 296 . 1 1 83 83 MET CB C 13 31.932 0.065 . 1 . . . . 567 M CB . 26929 1 297 . 1 1 83 83 MET N N 15 121.286 0.021 . 1 . . . . 567 M N . 26929 1 298 . 1 1 84 84 GLU H H 1 8.134 0.005 . 1 . . . . 568 E HN . 26929 1 299 . 1 1 84 84 GLU C C 13 177.010 0.005 . 1 . . . . 568 E C . 26929 1 300 . 1 1 84 84 GLU CA C 13 56.040 0.006 . 1 . . . . 568 E CA . 26929 1 301 . 1 1 84 84 GLU CB C 13 31.465 0.063 . 1 . . . . 568 E CB . 26929 1 302 . 1 1 84 84 GLU N N 15 114.347 0.034 . 1 . . . . 568 E N . 26929 1 303 . 1 1 85 85 GLY H H 1 8.082 0.005 . 1 . . . . 569 G HN . 26929 1 304 . 1 1 85 85 GLY C C 13 172.724 0.004 . 1 . . . . 569 G C . 26929 1 305 . 1 1 85 85 GLY CA C 13 46.244 0.041 . 1 . . . . 569 G CA . 26929 1 306 . 1 1 85 85 GLY N N 15 110.106 0.025 . 1 . . . . 569 G N . 26929 1 307 . 1 1 86 86 ILE H H 1 7.082 0.006 . 1 . . . . 570 I HN . 26929 1 308 . 1 1 86 86 ILE C C 13 176.443 0.006 . 1 . . . . 570 I C . 26929 1 309 . 1 1 86 86 ILE CA C 13 58.605 0.063 . 1 . . . . 570 I CA . 26929 1 310 . 1 1 86 86 ILE CB C 13 43.896 0.000 . 1 . . . . 570 I CB . 26929 1 311 . 1 1 86 86 ILE N N 15 113.708 0.022 . 1 . . . . 570 I N . 26929 1 312 . 1 1 87 87 VAL H H 1 8.181 0.007 . 1 . . . . 571 V HN . 26929 1 313 . 1 1 87 87 VAL C C 13 174.417 0.028 . 1 . . . . 571 V C . 26929 1 314 . 1 1 87 87 VAL CA C 13 59.946 0.085 . 1 . . . . 571 V CA . 26929 1 315 . 1 1 87 87 VAL CB C 13 33.675 0.057 . 1 . . . . 571 V CB . 26929 1 316 . 1 1 87 87 VAL N N 15 115.130 0.038 . 1 . . . . 571 V N . 26929 1 317 . 1 1 88 88 THR H H 1 8.282 0.005 . 1 . . . . 572 T HN . 26929 1 318 . 1 1 88 88 THR C C 13 175.546 0.000 . 1 . . . . 572 T C . 26929 1 319 . 1 1 88 88 THR CA C 13 62.309 0.025 . 1 . . . . 572 T CA . 26929 1 320 . 1 1 88 88 THR CB C 13 69.148 0.038 . 1 . . . . 572 T CB . 26929 1 321 . 1 1 88 88 THR N N 15 120.394 0.010 . 1 . . . . 572 T N . 26929 1 322 . 1 1 89 89 ILE H H 1 9.015 0.006 . 1 . . . . 573 I HN . 26929 1 323 . 1 1 89 89 ILE C C 13 174.272 0.018 . 1 . . . . 573 I C . 26929 1 324 . 1 1 89 89 ILE CA C 13 59.930 0.030 . 1 . . . . 573 I CA . 26929 1 325 . 1 1 89 89 ILE CB C 13 37.786 0.005 . 1 . . . . 573 I CB . 26929 1 326 . 1 1 89 89 ILE N N 15 131.100 0.050 . 1 . . . . 573 I N . 26929 1 327 . 1 1 90 90 VAL H H 1 7.333 0.004 . 1 . . . . 574 V HN . 26929 1 328 . 1 1 90 90 VAL C C 13 175.065 0.004 . 1 . . . . 574 V C . 26929 1 329 . 1 1 90 90 VAL CA C 13 58.978 0.008 . 1 . . . . 574 V CA . 26929 1 330 . 1 1 90 90 VAL CB C 13 33.982 0.006 . 1 . . . . 574 V CB . 26929 1 331 . 1 1 90 90 VAL N N 15 115.569 0.020 . 1 . . . . 574 V N . 26929 1 332 . 1 1 91 91 GLY H H 1 8.475 0.004 . 1 . . . . 575 G HN . 26929 1 333 . 1 1 91 91 GLY C C 13 175.699 0.047 . 1 . . . . 575 G C . 26929 1 334 . 1 1 91 91 GLY CA C 13 46.245 0.063 . 1 . . . . 575 G CA . 26929 1 335 . 1 1 91 91 GLY N N 15 107.454 0.057 . 1 . . . . 575 G N . 26929 1 336 . 1 1 92 92 LEU H H 1 8.195 0.040 . 1 . . . . 576 L HN . 26929 1 337 . 1 1 92 92 LEU C C 13 175.472 0.006 . 1 . . . . 576 L C . 26929 1 338 . 1 1 92 92 LEU CA C 13 53.058 0.004 . 1 . . . . 576 L CA . 26929 1 339 . 1 1 92 92 LEU CB C 13 41.172 0.072 . 1 . . . . 576 L CB . 26929 1 340 . 1 1 92 92 LEU N N 15 119.549 0.026 . 1 . . . . 576 L N . 26929 1 341 . 1 1 93 93 LYS H H 1 8.631 0.012 . 1 . . . . 577 K HN . 26929 1 342 . 1 1 93 93 LYS C C 13 174.729 0.000 . 1 . . . . 577 K C . 26929 1 343 . 1 1 93 93 LYS CA C 13 53.378 0.000 . 1 . . . . 577 K CA . 26929 1 344 . 1 1 93 93 LYS CB C 13 33.461 0.000 . 1 . . . . 577 K CB . 26929 1 345 . 1 1 93 93 LYS N N 15 121.613 0.019 . 1 . . . . 577 K N . 26929 1 346 . 1 1 94 94 PRO C C 13 177.545 0.000 . 1 . . . . 578 P C . 26929 1 347 . 1 1 94 94 PRO CA C 13 63.270 0.000 . 1 . . . . 578 P CA . 26929 1 348 . 1 1 94 94 PRO CB C 13 33.482 0.000 . 1 . . . . 578 P CB . 26929 1 349 . 1 1 95 95 GLU H H 1 7.016 0.004 . 1 . . . . 579 E HN . 26929 1 350 . 1 1 95 95 GLU C C 13 174.314 0.004 . 1 . . . . 579 E C . 26929 1 351 . 1 1 95 95 GLU CA C 13 56.985 0.038 . 1 . . . . 579 E CA . 26929 1 352 . 1 1 95 95 GLU CB C 13 29.324 0.052 . 1 . . . . 579 E CB . 26929 1 353 . 1 1 95 95 GLU N N 15 122.212 0.018 . 1 . . . . 579 E N . 26929 1 354 . 1 1 96 96 THR H H 1 8.514 0.005 . 1 . . . . 580 T HN . 26929 1 355 . 1 1 96 96 THR CA C 13 62.715 0.000 . 1 . . . . 580 T CA . 26929 1 356 . 1 1 96 96 THR CB C 13 71.778 0.000 . 1 . . . . 580 T CB . 26929 1 357 . 1 1 96 96 THR N N 15 116.055 0.008 . 1 . . . . 580 T N . 26929 1 358 . 1 1 97 97 THR C C 13 172.627 0.000 . 1 . . . . 581 T C . 26929 1 359 . 1 1 97 97 THR CA C 13 62.803 0.000 . 1 . . . . 581 T CA . 26929 1 360 . 1 1 97 97 THR CB C 13 68.404 0.000 . 1 . . . . 581 T CB . 26929 1 361 . 1 1 98 98 TYR H H 1 8.947 0.004 . 1 . . . . 582 Y HN . 26929 1 362 . 1 1 98 98 TYR C C 13 174.022 0.024 . 1 . . . . 582 Y C . 26929 1 363 . 1 1 98 98 TYR CA C 13 57.270 0.000 . 1 . . . . 582 Y CA . 26929 1 364 . 1 1 98 98 TYR CB C 13 44.819 0.055 . 1 . . . . 582 Y CB . 26929 1 365 . 1 1 98 98 TYR N N 15 125.748 0.022 . 1 . . . . 582 Y N . 26929 1 366 . 1 1 99 99 ALA H H 1 8.518 0.005 . 1 . . . . 583 A HN . 26929 1 367 . 1 1 99 99 ALA C C 13 176.729 0.011 . 1 . . . . 583 A C . 26929 1 368 . 1 1 99 99 ALA CA C 13 50.347 0.031 . 1 . . . . 583 A CA . 26929 1 369 . 1 1 99 99 ALA CB C 13 22.739 0.128 . 1 . . . . 583 A CB . 26929 1 370 . 1 1 99 99 ALA N N 15 119.474 0.019 . 1 . . . . 583 A N . 26929 1 371 . 1 1 100 100 VAL H H 1 9.025 0.004 . 1 . . . . 584 V HN . 26929 1 372 . 1 1 100 100 VAL C C 13 171.078 0.041 . 1 . . . . 584 V C . 26929 1 373 . 1 1 100 100 VAL CA C 13 58.457 0.008 . 1 . . . . 584 V CA . 26929 1 374 . 1 1 100 100 VAL CB C 13 35.817 0.006 . 1 . . . . 584 V CB . 26929 1 375 . 1 1 100 100 VAL N N 15 117.285 0.019 . 1 . . . . 584 V N . 26929 1 376 . 1 1 101 101 ARG H H 1 9.480 0.004 . 1 . . . . 585 R HN . 26929 1 377 . 1 1 101 101 ARG C C 13 172.597 0.005 . 1 . . . . 585 R C . 26929 1 378 . 1 1 101 101 ARG CA C 13 54.393 0.061 . 1 . . . . 585 R CA . 26929 1 379 . 1 1 101 101 ARG CB C 13 33.438 0.057 . 1 . . . . 585 R CB . 26929 1 380 . 1 1 101 101 ARG N N 15 123.003 0.021 . 1 . . . . 585 R N . 26929 1 381 . 1 1 102 102 LEU H H 1 8.570 0.004 . 1 . . . . 586 L HN . 26929 1 382 . 1 1 102 102 LEU C C 13 174.905 0.000 . 1 . . . . 586 L C . 26929 1 383 . 1 1 102 102 LEU CA C 13 53.675 0.097 . 1 . . . . 586 L CA . 26929 1 384 . 1 1 102 102 LEU CB C 13 49.565 0.010 . 1 . . . . 586 L CB . 26929 1 385 . 1 1 102 102 LEU N N 15 119.888 0.009 . 1 . . . . 586 L N . 26929 1 386 . 1 1 103 103 ALA H H 1 8.699 0.004 . 1 . . . . 587 A HN . 26929 1 387 . 1 1 103 103 ALA C C 13 174.305 0.006 . 1 . . . . 587 A C . 26929 1 388 . 1 1 103 103 ALA CA C 13 51.023 0.048 . 1 . . . . 587 A CA . 26929 1 389 . 1 1 103 103 ALA CB C 13 24.145 0.087 . 1 . . . . 587 A CB . 26929 1 390 . 1 1 103 103 ALA N N 15 122.237 0.030 . 1 . . . . 587 A N . 26929 1 391 . 1 1 104 104 ALA H H 1 9.738 0.007 . 1 . . . . 588 A HN . 26929 1 392 . 1 1 104 104 ALA C C 13 174.002 0.068 . 1 . . . . 588 A C . 26929 1 393 . 1 1 104 104 ALA CA C 13 50.345 0.076 . 1 . . . . 588 A CA . 26929 1 394 . 1 1 104 104 ALA CB C 13 22.989 0.089 . 1 . . . . 588 A CB . 26929 1 395 . 1 1 104 104 ALA N N 15 123.837 0.032 . 1 . . . . 588 A N . 26929 1 396 . 1 1 105 105 LEU H H 1 8.772 0.004 . 1 . . . . 589 L HN . 26929 1 397 . 1 1 105 105 LEU C C 13 176.443 0.008 . 1 . . . . 589 L C . 26929 1 398 . 1 1 105 105 LEU CA C 13 53.822 0.045 . 1 . . . . 589 L CA . 26929 1 399 . 1 1 105 105 LEU CB C 13 47.091 0.079 . 1 . . . . 589 L CB . 26929 1 400 . 1 1 105 105 LEU N N 15 123.019 0.039 . 1 . . . . 589 L N . 26929 1 401 . 1 1 106 106 ASN H H 1 8.636 0.003 . 1 . . . . 590 N HN . 26929 1 402 . 1 1 106 106 ASN C C 13 176.276 0.000 . 1 . . . . 590 N C . 26929 1 403 . 1 1 106 106 ASN CA C 13 51.020 0.043 . 1 . . . . 590 N CA . 26929 1 404 . 1 1 106 106 ASN CB C 13 41.526 0.038 . 1 . . . . 590 N CB . 26929 1 405 . 1 1 106 106 ASN N N 15 127.435 0.017 . 1 . . . . 590 N N . 26929 1 406 . 1 1 107 107 GLY H H 1 9.353 0.003 . 1 . . . . 591 G HN . 26929 1 407 . 1 1 107 107 GLY C C 13 174.127 0.000 . 1 . . . . 591 G C . 26929 1 408 . 1 1 107 107 GLY CA C 13 46.653 0.061 . 1 . . . . 591 G CA . 26929 1 409 . 1 1 107 107 GLY N N 15 105.368 0.049 . 1 . . . . 591 G N . 26929 1 410 . 1 1 108 108 LYS H H 1 7.867 0.004 . 1 . . . . 592 K HN . 26929 1 411 . 1 1 108 108 LYS C C 13 176.449 0.015 . 1 . . . . 592 K C . 26929 1 412 . 1 1 108 108 LYS CA C 13 55.250 0.063 . 1 . . . . 592 K CA . 26929 1 413 . 1 1 108 108 LYS CB C 13 31.743 0.091 . 1 . . . . 592 K CB . 26929 1 414 . 1 1 108 108 LYS N N 15 117.869 0.015 . 1 . . . . 592 K N . 26929 1 415 . 1 1 109 109 GLY H H 1 7.811 0.004 . 1 . . . . 593 G HN . 26929 1 416 . 1 1 109 109 GLY C C 13 171.346 0.000 . 1 . . . . 593 G C . 26929 1 417 . 1 1 109 109 GLY CA C 13 44.572 0.047 . 1 . . . . 593 G CA . 26929 1 418 . 1 1 109 109 GLY N N 15 107.590 0.027 . 1 . . . . 593 G N . 26929 1 419 . 1 1 110 110 LEU H H 1 8.361 0.005 . 1 . . . . 594 L HN . 26929 1 420 . 1 1 110 110 LEU C C 13 177.545 0.018 . 1 . . . . 594 L C . 26929 1 421 . 1 1 110 110 LEU CA C 13 55.081 0.070 . 1 . . . . 594 L CA . 26929 1 422 . 1 1 110 110 LEU CB C 13 43.280 0.104 . 1 . . . . 594 L CB . 26929 1 423 . 1 1 110 110 LEU N N 15 122.141 0.099 . 1 . . . . 594 L N . 26929 1 424 . 1 1 111 111 GLY H H 1 8.994 0.005 . 1 . . . . 595 G HN . 26929 1 425 . 1 1 111 111 GLY C C 13 172.566 0.025 . 1 . . . . 595 G C . 26929 1 426 . 1 1 111 111 GLY CA C 13 44.781 0.064 . 1 . . . . 595 G CA . 26929 1 427 . 1 1 111 111 GLY N N 15 113.397 0.061 . 1 . . . . 595 G N . 26929 1 428 . 1 1 112 112 GLU H H 1 7.071 0.004 . 1 . . . . 596 E HN . 26929 1 429 . 1 1 112 112 GLU C C 13 176.773 0.000 . 1 . . . . 596 E C . 26929 1 430 . 1 1 112 112 GLU CA C 13 56.271 0.018 . 1 . . . . 596 E CA . 26929 1 431 . 1 1 112 112 GLU CB C 13 31.109 0.000 . 1 . . . . 596 E CB . 26929 1 432 . 1 1 112 112 GLU N N 15 116.219 0.034 . 1 . . . . 596 E N . 26929 1 433 . 1 1 113 113 ILE H H 1 8.293 0.007 . 1 . . . . 597 I HN . 26929 1 434 . 1 1 113 113 ILE C C 13 176.474 0.033 . 1 . . . . 597 I C . 26929 1 435 . 1 1 113 113 ILE CA C 13 60.600 0.020 . 1 . . . . 597 I CA . 26929 1 436 . 1 1 113 113 ILE CB C 13 39.180 0.008 . 1 . . . . 597 I CB . 26929 1 437 . 1 1 113 113 ILE N N 15 124.569 0.018 . 1 . . . . 597 I N . 26929 1 438 . 1 1 114 114 SER H H 1 9.005 0.005 . 1 . . . . 598 S HN . 26929 1 439 . 1 1 114 114 SER C C 13 174.073 0.003 . 1 . . . . 598 S C . 26929 1 440 . 1 1 114 114 SER CA C 13 59.321 0.040 . 1 . . . . 598 S CA . 26929 1 441 . 1 1 114 114 SER CB C 13 66.851 0.051 . 1 . . . . 598 S CB . 26929 1 442 . 1 1 114 114 SER N N 15 122.241 0.025 . 1 . . . . 598 S N . 26929 1 443 . 1 1 115 115 ALA H H 1 8.337 0.006 . 1 . . . . 599 A HN . 26929 1 444 . 1 1 115 115 ALA C C 13 179.587 0.018 . 1 . . . . 599 A C . 26929 1 445 . 1 1 115 115 ALA CA C 13 52.844 0.032 . 1 . . . . 599 A CA . 26929 1 446 . 1 1 115 115 ALA CB C 13 18.635 0.116 . 1 . . . . 599 A CB . 26929 1 447 . 1 1 115 115 ALA N N 15 120.905 0.045 . 1 . . . . 599 A N . 26929 1 448 . 1 1 116 116 ALA H H 1 8.962 0.005 . 1 . . . . 600 A HN . 26929 1 449 . 1 1 116 116 ALA C C 13 178.354 0.011 . 1 . . . . 600 A C . 26929 1 450 . 1 1 116 116 ALA CA C 13 51.291 0.038 . 1 . . . . 600 A CA . 26929 1 451 . 1 1 116 116 ALA CB C 13 19.675 0.124 . 1 . . . . 600 A CB . 26929 1 452 . 1 1 116 116 ALA N N 15 127.977 0.030 . 1 . . . . 600 A N . 26929 1 453 . 1 1 117 117 SER H H 1 9.165 0.003 . 1 . . . . 601 S HN . 26929 1 454 . 1 1 117 117 SER C C 13 173.344 0.011 . 1 . . . . 601 S C . 26929 1 455 . 1 1 117 117 SER CA C 13 58.297 0.012 . 1 . . . . 601 S CA . 26929 1 456 . 1 1 117 117 SER CB C 13 65.602 0.075 . 1 . . . . 601 S CB . 26929 1 457 . 1 1 117 117 SER N N 15 118.896 0.030 . 1 . . . . 601 S N . 26929 1 458 . 1 1 118 118 GLU H H 1 8.722 0.004 . 1 . . . . 602 E HN . 26929 1 459 . 1 1 118 118 GLU C C 13 176.317 0.002 . 1 . . . . 602 E C . 26929 1 460 . 1 1 118 118 GLU CA C 13 54.981 0.005 . 1 . . . . 602 E CA . 26929 1 461 . 1 1 118 118 GLU CB C 13 32.677 0.092 . 1 . . . . 602 E CB . 26929 1 462 . 1 1 118 118 GLU N N 15 124.323 0.019 . 1 . . . . 602 E N . 26929 1 463 . 1 1 119 119 PHE H H 1 9.029 0.005 . 1 . . . . 603 F HN . 26929 1 464 . 1 1 119 119 PHE C C 13 170.406 0.004 . 1 . . . . 603 F C . 26929 1 465 . 1 1 119 119 PHE CA C 13 56.044 0.032 . 1 . . . . 603 F CA . 26929 1 466 . 1 1 119 119 PHE CB C 13 41.194 0.069 . 1 . . . . 603 F CB . 26929 1 467 . 1 1 119 119 PHE N N 15 120.670 0.046 . 1 . . . . 603 F N . 26929 1 468 . 1 1 120 120 LYS H H 1 8.593 0.004 . 1 . . . . 604 K HN . 26929 1 469 . 1 1 120 120 LYS C C 13 177.134 0.008 . 1 . . . . 604 K C . 26929 1 470 . 1 1 120 120 LYS CA C 13 53.995 0.040 . 1 . . . . 604 K CA . 26929 1 471 . 1 1 120 120 LYS CB C 13 35.876 0.016 . 1 . . . . 604 K CB . 26929 1 472 . 1 1 120 120 LYS N N 15 121.496 0.066 . 1 . . . . 604 K N . 26929 1 473 . 1 1 121 121 THR H H 1 8.972 0.006 . 1 . . . . 605 T HN . 26929 1 474 . 1 1 121 121 THR C C 13 176.176 0.013 . 1 . . . . 605 T C . 26929 1 475 . 1 1 121 121 THR CA C 13 61.453 0.066 . 1 . . . . 605 T CA . 26929 1 476 . 1 1 121 121 THR CB C 13 69.794 0.039 . 1 . . . . 605 T CB . 26929 1 477 . 1 1 121 121 THR N N 15 115.378 0.018 . 1 . . . . 605 T N . 26929 1 478 . 1 1 122 122 GLN H H 1 7.979 0.032 . 1 . . . . 606 Q HN . 26929 1 479 . 1 1 122 122 GLN C C 13 174.322 0.000 . 1 . . . . 606 Q C . 26929 1 480 . 1 1 122 122 GLN CA C 13 54.835 0.000 . 1 . . . . 606 Q CA . 26929 1 481 . 1 1 122 122 GLN CB C 13 28.744 0.000 . 1 . . . . 606 Q CB . 26929 1 482 . 1 1 122 122 GLN N N 15 119.132 0.016 . 1 . . . . 606 Q N . 26929 1 483 . 1 1 123 123 PRO C C 13 176.679 0.000 . 1 . . . . 607 P C . 26929 1 484 . 1 1 123 123 PRO CA C 13 62.459 0.000 . 1 . . . . 607 P CA . 26929 1 485 . 1 1 123 123 PRO CB C 13 32.241 0.000 . 1 . . . . 607 P CB . 26929 1 486 . 1 1 124 124 VAL H H 1 8.550 0.003 . 1 . . . . 608 V HN . 26929 1 487 . 1 1 124 124 VAL C C 13 176.275 0.000 . 1 . . . . 608 V C . 26929 1 488 . 1 1 124 124 VAL CA C 13 63.454 0.047 . 1 . . . . 608 V CA . 26929 1 489 . 1 1 124 124 VAL CB C 13 32.256 0.018 . 1 . . . . 608 V CB . 26929 1 490 . 1 1 124 124 VAL N N 15 119.884 0.041 . 1 . . . . 608 V N . 26929 1 491 . 1 1 125 125 GLN H H 1 8.469 0.004 . 1 . . . . 609 Q HN . 26929 1 492 . 1 1 125 125 GLN C C 13 176.123 0.010 . 1 . . . . 609 Q C . 26929 1 493 . 1 1 125 125 GLN CA C 13 55.710 0.005 . 1 . . . . 609 Q CA . 26929 1 494 . 1 1 125 125 GLN CB C 13 29.799 0.043 . 1 . . . . 609 Q CB . 26929 1 495 . 1 1 125 125 GLN N N 15 124.543 0.016 . 1 . . . . 609 Q N . 26929 1 496 . 1 1 126 126 GLY H H 1 8.411 0.004 . 1 . . . . 610 G HN . 26929 1 497 . 1 1 126 126 GLY C C 13 172.988 0.001 . 1 . . . . 610 G C . 26929 1 498 . 1 1 126 126 GLY CA C 13 45.213 0.015 . 1 . . . . 610 G CA . 26929 1 499 . 1 1 126 126 GLY N N 15 111.477 0.039 . 1 . . . . 610 G N . 26929 1 500 . 1 1 127 127 GLU H H 1 7.931 0.005 . 1 . . . . 611 E HN . 26929 1 501 . 1 1 127 127 GLU C C 13 181.307 0.000 . 1 . . . . 611 E C . 26929 1 502 . 1 1 127 127 GLU CA C 13 57.880 0.000 . 1 . . . . 611 E CA . 26929 1 503 . 1 1 127 127 GLU CB C 13 31.042 0.000 . 1 . . . . 611 E CB . 26929 1 504 . 1 1 127 127 GLU N N 15 125.642 0.010 . 1 . . . . 611 E N . 26929 1 stop_ save_