data_50545 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50545 _Entry.Title ; 1H, 13C and 15N NMR chemical shift assignment of A. thaliana RCD1 RST 487-589 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-04 _Entry.Accession_date 2020-11-04 _Entry.Last_release_date 2020-11-04 _Entry.Original_release_date 2020-11-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Lasse Staby . . . 0000-0002-5588-5163 50545 2 Birthe Kragelund . B. . 0000-0002-7454-1761 50545 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Structural Biology and NMR Laboratory, Department of Biology, University of Copenhagen' . 50545 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50545 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 279 50545 '15N chemical shifts' 92 50545 '1H chemical shifts' 92 50545 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 . . 2021-12-15 . original BMRB . 50545 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50545 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34687712 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Flanking Disorder of the Folded aa-Hub Domain from Radical Induced Cell Death1 Affects Transcription Factor Binding by Ensemble Redistribution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 433 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 167320 _Citation.Page_last 167320 _Citation.Year 2021 _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 Lasse Staby . . . . 50545 1 2 Amanda Due . D. . . 50545 1 3 Micha Kunze . B.A. . . 50545 1 4 Maria Jorgensen . L.M. . . 50545 1 5 Karen Skriver . . . . 50545 1 6 Birthe Kragelund . B. . . 50545 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 50545 1 'Protein folding' 50545 1 RCD1 50545 1 'order-disorder interplay' 50545 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50545 _Assembly.ID 1 _Assembly.Name RCD1-RST _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 RCD1-RST 1 $entity_1 . . yes native yes no . . . 50545 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50545 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MARGSGSANSVGSSTTRPKS PWMPFPTLFAAISHKVAEND MLLINADYQQLRDKKMTRAE FVRKLRVIVGDDLLRSTITT LQNQPKSKEIPGSIRDHEEG AGGL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 1 486 MET . 50545 1 2 487 ALA . 50545 1 3 488 ARG . 50545 1 4 489 GLY . 50545 1 5 490 SER . 50545 1 6 491 GLY . 50545 1 7 492 SER . 50545 1 8 493 ALA . 50545 1 9 494 ASN . 50545 1 10 495 SER . 50545 1 11 496 VAL . 50545 1 12 497 GLY . 50545 1 13 498 SER . 50545 1 14 499 SER . 50545 1 15 500 THR . 50545 1 16 501 THR . 50545 1 17 502 ARG . 50545 1 18 503 PRO . 50545 1 19 504 LYS . 50545 1 20 505 SER . 50545 1 21 506 PRO . 50545 1 22 507 TRP . 50545 1 23 508 MET . 50545 1 24 509 PRO . 50545 1 25 510 PHE . 50545 1 26 511 PRO . 50545 1 27 512 THR . 50545 1 28 513 LEU . 50545 1 29 514 PHE . 50545 1 30 515 ALA . 50545 1 31 516 ALA . 50545 1 32 517 ILE . 50545 1 33 518 SER . 50545 1 34 519 HIS . 50545 1 35 520 LYS . 50545 1 36 521 VAL . 50545 1 37 522 ALA . 50545 1 38 523 GLU . 50545 1 39 524 ASN . 50545 1 40 525 ASP . 50545 1 41 526 MET . 50545 1 42 527 LEU . 50545 1 43 528 LEU . 50545 1 44 529 ILE . 50545 1 45 530 ASN . 50545 1 46 531 ALA . 50545 1 47 532 ASP . 50545 1 48 533 TYR . 50545 1 49 534 GLN . 50545 1 50 535 GLN . 50545 1 51 536 LEU . 50545 1 52 537 ARG . 50545 1 53 538 ASP . 50545 1 54 539 LYS . 50545 1 55 540 LYS . 50545 1 56 541 MET . 50545 1 57 542 THR . 50545 1 58 543 ARG . 50545 1 59 544 ALA . 50545 1 60 545 GLU . 50545 1 61 546 PHE . 50545 1 62 547 VAL . 50545 1 63 548 ARG . 50545 1 64 549 LYS . 50545 1 65 550 LEU . 50545 1 66 551 ARG . 50545 1 67 552 VAL . 50545 1 68 553 ILE . 50545 1 69 554 VAL . 50545 1 70 555 GLY . 50545 1 71 556 ASP . 50545 1 72 557 ASP . 50545 1 73 558 LEU . 50545 1 74 559 LEU . 50545 1 75 560 ARG . 50545 1 76 561 SER . 50545 1 77 562 THR . 50545 1 78 563 ILE . 50545 1 79 564 THR . 50545 1 80 565 THR . 50545 1 81 566 LEU . 50545 1 82 567 GLN . 50545 1 83 568 ASN . 50545 1 84 569 GLN . 50545 1 85 570 PRO . 50545 1 86 571 LYS . 50545 1 87 572 SER . 50545 1 88 573 LYS . 50545 1 89 574 GLU . 50545 1 90 575 ILE . 50545 1 91 576 PRO . 50545 1 92 577 GLY . 50545 1 93 578 SER . 50545 1 94 579 ILE . 50545 1 95 580 ARG . 50545 1 96 581 ASP . 50545 1 97 582 HIS . 50545 1 98 583 GLU . 50545 1 99 584 GLU . 50545 1 100 585 GLY . 50545 1 101 586 ALA . 50545 1 102 587 GLY . 50545 1 103 588 GLY . 50545 1 104 589 LEU . 50545 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 50545 1 . ALA 2 2 50545 1 . ARG 3 3 50545 1 . GLY 4 4 50545 1 . SER 5 5 50545 1 . GLY 6 6 50545 1 . SER 7 7 50545 1 . ALA 8 8 50545 1 . ASN 9 9 50545 1 . SER 10 10 50545 1 . VAL 11 11 50545 1 . GLY 12 12 50545 1 . SER 13 13 50545 1 . SER 14 14 50545 1 . THR 15 15 50545 1 . THR 16 16 50545 1 . ARG 17 17 50545 1 . PRO 18 18 50545 1 . LYS 19 19 50545 1 . SER 20 20 50545 1 . PRO 21 21 50545 1 . TRP 22 22 50545 1 . MET 23 23 50545 1 . PRO 24 24 50545 1 . PHE 25 25 50545 1 . PRO 26 26 50545 1 . THR 27 27 50545 1 . LEU 28 28 50545 1 . PHE 29 29 50545 1 . ALA 30 30 50545 1 . ALA 31 31 50545 1 . ILE 32 32 50545 1 . SER 33 33 50545 1 . HIS 34 34 50545 1 . LYS 35 35 50545 1 . VAL 36 36 50545 1 . ALA 37 37 50545 1 . GLU 38 38 50545 1 . ASN 39 39 50545 1 . ASP 40 40 50545 1 . MET 41 41 50545 1 . LEU 42 42 50545 1 . LEU 43 43 50545 1 . ILE 44 44 50545 1 . ASN 45 45 50545 1 . ALA 46 46 50545 1 . ASP 47 47 50545 1 . TYR 48 48 50545 1 . GLN 49 49 50545 1 . GLN 50 50 50545 1 . LEU 51 51 50545 1 . ARG 52 52 50545 1 . ASP 53 53 50545 1 . LYS 54 54 50545 1 . LYS 55 55 50545 1 . MET 56 56 50545 1 . THR 57 57 50545 1 . ARG 58 58 50545 1 . ALA 59 59 50545 1 . GLU 60 60 50545 1 . PHE 61 61 50545 1 . VAL 62 62 50545 1 . ARG 63 63 50545 1 . LYS 64 64 50545 1 . LEU 65 65 50545 1 . ARG 66 66 50545 1 . VAL 67 67 50545 1 . ILE 68 68 50545 1 . VAL 69 69 50545 1 . GLY 70 70 50545 1 . ASP 71 71 50545 1 . ASP 72 72 50545 1 . LEU 73 73 50545 1 . LEU 74 74 50545 1 . ARG 75 75 50545 1 . SER 76 76 50545 1 . THR 77 77 50545 1 . ILE 78 78 50545 1 . THR 79 79 50545 1 . THR 80 80 50545 1 . LEU 81 81 50545 1 . GLN 82 82 50545 1 . ASN 83 83 50545 1 . GLN 84 84 50545 1 . PRO 85 85 50545 1 . LYS 86 86 50545 1 . SER 87 87 50545 1 . LYS 88 88 50545 1 . GLU 89 89 50545 1 . ILE 90 90 50545 1 . PRO 91 91 50545 1 . GLY 92 92 50545 1 . SER 93 93 50545 1 . ILE 94 94 50545 1 . ARG 95 95 50545 1 . ASP 96 96 50545 1 . HIS 97 97 50545 1 . GLU 98 98 50545 1 . GLU 99 99 50545 1 . GLY 100 100 50545 1 . ALA 101 101 50545 1 . GLY 102 102 50545 1 . GLY 103 103 50545 1 . LEU 104 104 50545 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 50545 _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 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 50545 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 50545 _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 BL21(DE3) . . plasmid . . PET-11a . . . 50545 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50545 _Sample.ID 1 _Sample.Name RCD1-RST _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 RCD1-RST '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50545 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50545 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50545 1 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . % . . . . 50545 1 5 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 50545 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 50545 _Sample_condition_list.ID 1 _Sample_condition_list.Name RCD1-RST _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' 143 . mM 50545 1 pH 7.0 . pH 50545 1 pressure 1 . atm 50545 1 temperature 298.15 . K 50545 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50545 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50545 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50545 _Software.ID 2 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50545 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50545 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50545 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50545 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50545 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50545 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Oxford Instruments' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Oxford _NMR_spectrometer.Model INOVA _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 50545 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50545 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50545 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50545 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50545 1 5 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50545 1 6 '3D (H)N(CA)NNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50545 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 50545 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name RCD1-RST _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50545 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50545 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50545 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 50545 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RCD1-RST _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' . . . 50545 1 2 '3D CBCA(CO)NH' . . . 50545 1 3 '3D HNCACB' . . . 50545 1 4 '3D HNCO' . . . 50545 1 5 '3D HNCACO' . . . 50545 1 6 '3D (H)N(CA)NNH' . . . 50545 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50545 1 2 $software_2 . . 50545 1 3 $software_3 . . 50545 1 4 $software_4 . . 50545 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 1 1 MET CA C 13 55.524 0.014 . 1 . . . . . 486 MET CA . 50545 1 2 . 1 . 1 1 1 MET CB C 13 33.081 0.035 . 1 . . . . . 486 MET CB . 50545 1 3 . 1 . 1 2 2 ALA H H 1 8.510 0.002 . 1 . . . . . 487 ALA H . 50545 1 4 . 1 . 1 2 2 ALA CA C 13 52.471 0.013 . 1 . . . . . 487 ALA CA . 50545 1 5 . 1 . 1 2 2 ALA CB C 13 19.235 0.051 . 1 . . . . . 487 ALA CB . 50545 1 6 . 1 . 1 2 2 ALA N N 15 126.548 0.020 . 1 . . . . . 487 ALA N . 50545 1 7 . 1 . 1 3 3 ARG H H 1 8.436 0.002 . 1 . . . . . 488 ARG H . 50545 1 8 . 1 . 1 3 3 ARG CA C 13 56.329 0.056 . 1 . . . . . 488 ARG CA . 50545 1 9 . 1 . 1 3 3 ARG CB C 13 30.846 0.000 . 1 . . . . . 488 ARG CB . 50545 1 10 . 1 . 1 3 3 ARG N N 15 121.040 0.012 . 1 . . . . . 488 ARG N . 50545 1 11 . 1 . 1 4 4 GLY H H 1 8.501 0.008 . 1 . . . . . 489 GLY H . 50545 1 12 . 1 . 1 4 4 GLY N N 15 110.411 0.039 . 1 . . . . . 489 GLY N . 50545 1 13 . 1 . 1 5 5 SER C C 13 175.287 0.000 . 1 . . . . . 490 SER C . 50545 1 14 . 1 . 1 5 5 SER CA C 13 58.588 0.000 . 1 . . . . . 490 SER CA . 50545 1 15 . 1 . 1 5 5 SER CB C 13 63.983 0.000 . 1 . . . . . 490 SER CB . 50545 1 16 . 1 . 1 6 6 GLY H H 1 8.568 0.006 . 1 . . . . . 491 GLY H . 50545 1 17 . 1 . 1 6 6 GLY C C 13 174.332 0.018 . 1 . . . . . 491 GLY C . 50545 1 18 . 1 . 1 6 6 GLY CA C 13 45.414 0.015 . 1 . . . . . 491 GLY CA . 50545 1 19 . 1 . 1 6 6 GLY N N 15 111.179 0.021 . 1 . . . . . 491 GLY N . 50545 1 20 . 1 . 1 7 7 SER H H 1 8.252 0.009 . 1 . . . . . 492 SER H . 50545 1 21 . 1 . 1 7 7 SER C C 13 174.624 0.000 . 1 . . . . . 492 SER C . 50545 1 22 . 1 . 1 7 7 SER CA C 13 58.379 0.003 . 1 . . . . . 492 SER CA . 50545 1 23 . 1 . 1 7 7 SER CB C 13 64.030 0.029 . 1 . . . . . 492 SER CB . 50545 1 24 . 1 . 1 7 7 SER N N 15 115.767 0.052 . 1 . . . . . 492 SER N . 50545 1 25 . 1 . 1 8 8 ALA H H 1 8.430 0.003 . 1 . . . . . 493 ALA H . 50545 1 26 . 1 . 1 8 8 ALA C C 13 177.632 0.021 . 1 . . . . . 493 ALA C . 50545 1 27 . 1 . 1 8 8 ALA CA C 13 52.851 0.003 . 1 . . . . . 493 ALA CA . 50545 1 28 . 1 . 1 8 8 ALA CB C 13 19.149 0.068 . 1 . . . . . 493 ALA CB . 50545 1 29 . 1 . 1 8 8 ALA N N 15 125.848 0.012 . 1 . . . . . 493 ALA N . 50545 1 30 . 1 . 1 9 9 ASN H H 1 8.352 0.003 . 1 . . . . . 494 ASN H . 50545 1 31 . 1 . 1 9 9 ASN C C 13 175.280 0.008 . 1 . . . . . 494 ASN C . 50545 1 32 . 1 . 1 9 9 ASN CA C 13 53.292 0.060 . 1 . . . . . 494 ASN CA . 50545 1 33 . 1 . 1 9 9 ASN CB C 13 38.931 0.002 . 1 . . . . . 494 ASN CB . 50545 1 34 . 1 . 1 9 9 ASN N N 15 117.351 0.036 . 1 . . . . . 494 ASN N . 50545 1 35 . 1 . 1 10 10 SER H H 1 8.217 0.005 . 1 . . . . . 495 SER H . 50545 1 36 . 1 . 1 10 10 SER C C 13 174.700 0.000 . 1 . . . . . 495 SER C . 50545 1 37 . 1 . 1 10 10 SER CA C 13 58.407 0.007 . 1 . . . . . 495 SER CA . 50545 1 38 . 1 . 1 10 10 SER CB C 13 63.923 0.033 . 1 . . . . . 495 SER CB . 50545 1 39 . 1 . 1 10 10 SER N N 15 116.139 0.047 . 1 . . . . . 495 SER N . 50545 1 40 . 1 . 1 11 11 VAL H H 1 8.190 0.002 . 1 . . . . . 496 VAL H . 50545 1 41 . 1 . 1 11 11 VAL C C 13 176.853 0.013 . 1 . . . . . 496 VAL C . 50545 1 42 . 1 . 1 11 11 VAL CA C 13 62.718 0.030 . 1 . . . . . 496 VAL CA . 50545 1 43 . 1 . 1 11 11 VAL CB C 13 32.574 0.024 . 1 . . . . . 496 VAL CB . 50545 1 44 . 1 . 1 11 11 VAL N N 15 121.661 0.041 . 1 . . . . . 496 VAL N . 50545 1 45 . 1 . 1 12 12 GLY H H 1 8.480 0.002 . 1 . . . . . 497 GLY H . 50545 1 46 . 1 . 1 12 12 GLY C C 13 174.273 0.000 . 1 . . . . . 497 GLY C . 50545 1 47 . 1 . 1 12 12 GLY CA C 13 45.334 0.000 . 1 . . . . . 497 GLY CA . 50545 1 48 . 1 . 1 12 12 GLY N N 15 112.346 0.005 . 1 . . . . . 497 GLY N . 50545 1 49 . 1 . 1 14 14 SER C C 13 173.890 0.000 . 1 . . . . . 499 SER C . 50545 1 50 . 1 . 1 15 15 THR H H 1 8.250 0.009 . 1 . . . . . 500 THR H . 50545 1 51 . 1 . 1 15 15 THR C C 13 174.806 0.000 . 1 . . . . . 500 THR C . 50545 1 52 . 1 . 1 15 15 THR CA C 13 62.031 0.041 . 1 . . . . . 500 THR CA . 50545 1 53 . 1 . 1 15 15 THR CB C 13 69.711 0.060 . 1 . . . . . 500 THR CB . 50545 1 54 . 1 . 1 15 15 THR N N 15 115.627 0.040 . 1 . . . . . 500 THR N . 50545 1 55 . 1 . 1 16 16 THR H H 1 8.134 0.004 . 1 . . . . . 501 THR H . 50545 1 56 . 1 . 1 16 16 THR C C 13 174.221 0.010 . 1 . . . . . 501 THR C . 50545 1 57 . 1 . 1 16 16 THR CA C 13 61.983 0.008 . 1 . . . . . 501 THR CA . 50545 1 58 . 1 . 1 16 16 THR CB C 13 69.816 0.031 . 1 . . . . . 501 THR CB . 50545 1 59 . 1 . 1 16 16 THR N N 15 116.682 0.051 . 1 . . . . . 501 THR N . 50545 1 60 . 1 . 1 17 17 ARG H H 1 8.335 0.002 . 1 . . . . . 502 ARG H . 50545 1 61 . 1 . 1 17 17 ARG C C 13 174.091 0.000 . 1 . . . . . 502 ARG C . 50545 1 62 . 1 . 1 17 17 ARG CA C 13 53.974 0.000 . 1 . . . . . 502 ARG CA . 50545 1 63 . 1 . 1 17 17 ARG CB C 13 30.179 0.000 . 1 . . . . . 502 ARG CB . 50545 1 64 . 1 . 1 17 17 ARG N N 15 125.045 0.009 . 1 . . . . . 502 ARG N . 50545 1 65 . 1 . 1 18 18 PRO C C 13 176.835 0.000 . 1 . . . . . 503 PRO C . 50545 1 66 . 1 . 1 18 18 PRO CA C 13 63.103 0.000 . 1 . . . . . 503 PRO CA . 50545 1 67 . 1 . 1 18 18 PRO CB C 13 32.216 0.000 . 1 . . . . . 503 PRO CB . 50545 1 68 . 1 . 1 19 19 LYS H H 1 8.490 0.002 . 1 . . . . . 504 LYS H . 50545 1 69 . 1 . 1 19 19 LYS C C 13 176.594 0.005 . 1 . . . . . 504 LYS C . 50545 1 70 . 1 . 1 19 19 LYS CA C 13 56.406 0.017 . 1 . . . . . 504 LYS CA . 50545 1 71 . 1 . 1 19 19 LYS CB C 13 33.124 0.000 . 1 . . . . . 504 LYS CB . 50545 1 72 . 1 . 1 19 19 LYS N N 15 121.949 0.006 . 1 . . . . . 504 LYS N . 50545 1 73 . 1 . 1 20 20 SER H H 1 8.371 0.001 . 1 . . . . . 505 SER H . 50545 1 74 . 1 . 1 20 20 SER CA C 13 56.357 0.000 . 1 . . . . . 505 SER CA . 50545 1 75 . 1 . 1 20 20 SER CB C 13 63.637 0.000 . 1 . . . . . 505 SER CB . 50545 1 76 . 1 . 1 20 20 SER N N 15 118.195 0.021 . 1 . . . . . 505 SER N . 50545 1 77 . 1 . 1 21 21 PRO C C 13 176.196 0.000 . 1 . . . . . 506 PRO C . 50545 1 78 . 1 . 1 21 21 PRO CA C 13 63.200 0.000 . 1 . . . . . 506 PRO CA . 50545 1 79 . 1 . 1 21 21 PRO CB C 13 32.048 0.000 . 1 . . . . . 506 PRO CB . 50545 1 80 . 1 . 1 22 22 TRP H H 1 8.140 0.004 . 1 . . . . . 507 TRP H . 50545 1 81 . 1 . 1 22 22 TRP HE1 H 1 10.136 0.000 . 1 . . . . . 507 TRP HE1 . 50545 1 82 . 1 . 1 22 22 TRP C C 13 175.526 0.010 . 1 . . . . . 507 TRP C . 50545 1 83 . 1 . 1 22 22 TRP CA C 13 57.206 0.000 . 1 . . . . . 507 TRP CA . 50545 1 84 . 1 . 1 22 22 TRP CB C 13 29.819 0.056 . 1 . . . . . 507 TRP CB . 50545 1 85 . 1 . 1 22 22 TRP N N 15 121.230 0.021 . 1 . . . . . 507 TRP N . 50545 1 86 . 1 . 1 22 22 TRP NE1 N 15 129.571 0.000 . 1 . . . . . 507 TRP NE1 . 50545 1 87 . 1 . 1 23 23 MET H H 1 7.879 0.003 . 1 . . . . . 508 MET H . 50545 1 88 . 1 . 1 23 23 MET C C 13 172.400 0.000 . 1 . . . . . 508 MET C . 50545 1 89 . 1 . 1 23 23 MET CA C 13 53.043 0.000 . 1 . . . . . 508 MET CA . 50545 1 90 . 1 . 1 23 23 MET CB C 13 32.581 0.000 . 1 . . . . . 508 MET CB . 50545 1 91 . 1 . 1 23 23 MET N N 15 123.506 0.049 . 1 . . . . . 508 MET N . 50545 1 92 . 1 . 1 27 27 THR C C 13 176.090 0.000 . 1 . . . . . 512 THR C . 50545 1 93 . 1 . 1 27 27 THR CA C 13 65.412 0.000 . 1 . . . . . 512 THR CA . 50545 1 94 . 1 . 1 27 27 THR CB C 13 68.654 0.000 . 1 . . . . . 512 THR CB . 50545 1 95 . 1 . 1 28 28 LEU H H 1 7.452 0.005 . 1 . . . . . 513 LEU H . 50545 1 96 . 1 . 1 28 28 LEU C C 13 178.363 0.000 . 1 . . . . . 513 LEU C . 50545 1 97 . 1 . 1 28 28 LEU N N 15 123.913 0.021 . 1 . . . . . 513 LEU N . 50545 1 98 . 1 . 1 29 29 PHE H H 1 8.557 0.004 . 1 . . . . . 514 PHE H . 50545 1 99 . 1 . 1 29 29 PHE C C 13 177.988 0.000 . 1 . . . . . 514 PHE C . 50545 1 100 . 1 . 1 29 29 PHE N N 15 117.195 0.078 . 1 . . . . . 514 PHE N . 50545 1 101 . 1 . 1 30 30 ALA H H 1 7.739 0.003 . 1 . . . . . 515 ALA H . 50545 1 102 . 1 . 1 30 30 ALA C C 13 179.811 0.032 . 1 . . . . . 515 ALA C . 50545 1 103 . 1 . 1 30 30 ALA CA C 13 55.013 0.000 . 1 . . . . . 515 ALA CA . 50545 1 104 . 1 . 1 30 30 ALA CB C 13 18.007 0.082 . 1 . . . . . 515 ALA CB . 50545 1 105 . 1 . 1 30 30 ALA N N 15 120.413 0.117 . 1 . . . . . 515 ALA N . 50545 1 106 . 1 . 1 31 31 ALA H H 1 7.565 0.002 . 1 . . . . . 516 ALA H . 50545 1 107 . 1 . 1 31 31 ALA C C 13 180.044 0.000 . 1 . . . . . 516 ALA C . 50545 1 108 . 1 . 1 31 31 ALA CA C 13 54.316 0.001 . 1 . . . . . 516 ALA CA . 50545 1 109 . 1 . 1 31 31 ALA CB C 13 19.458 0.025 . 1 . . . . . 516 ALA CB . 50545 1 110 . 1 . 1 31 31 ALA N N 15 119.136 0.040 . 1 . . . . . 516 ALA N . 50545 1 111 . 1 . 1 32 32 ILE H H 1 8.018 0.003 . 1 . . . . . 517 ILE H . 50545 1 112 . 1 . 1 32 32 ILE C C 13 177.809 0.000 . 1 . . . . . 517 ILE C . 50545 1 113 . 1 . 1 32 32 ILE CA C 13 62.627 0.000 . 1 . . . . . 517 ILE CA . 50545 1 114 . 1 . 1 32 32 ILE CB C 13 38.994 0.016 . 1 . . . . . 517 ILE CB . 50545 1 115 . 1 . 1 32 32 ILE N N 15 111.336 0.050 . 1 . . . . . 517 ILE N . 50545 1 116 . 1 . 1 33 33 SER H H 1 7.918 0.002 . 1 . . . . . 518 SER H . 50545 1 117 . 1 . 1 33 33 SER CA C 13 62.027 0.000 . 1 . . . . . 518 SER CA . 50545 1 118 . 1 . 1 33 33 SER CB C 13 63.134 0.000 . 1 . . . . . 518 SER CB . 50545 1 119 . 1 . 1 33 33 SER N N 15 117.215 0.051 . 1 . . . . . 518 SER N . 50545 1 120 . 1 . 1 34 34 HIS C C 13 175.806 0.000 . 1 . . . . . 519 HIS C . 50545 1 121 . 1 . 1 34 34 HIS CA C 13 57.137 0.000 . 1 . . . . . 519 HIS CA . 50545 1 122 . 1 . 1 34 34 HIS CB C 13 29.905 0.000 . 1 . . . . . 519 HIS CB . 50545 1 123 . 1 . 1 35 35 LYS H H 1 7.944 0.003 . 1 . . . . . 520 LYS H . 50545 1 124 . 1 . 1 35 35 LYS C C 13 175.604 0.007 . 1 . . . . . 520 LYS C . 50545 1 125 . 1 . 1 35 35 LYS CA C 13 55.584 0.019 . 1 . . . . . 520 LYS CA . 50545 1 126 . 1 . 1 35 35 LYS CB C 13 34.792 0.017 . 1 . . . . . 520 LYS CB . 50545 1 127 . 1 . 1 35 35 LYS N N 15 118.245 0.033 . 1 . . . . . 520 LYS N . 50545 1 128 . 1 . 1 36 36 VAL H H 1 7.246 0.003 . 1 . . . . . 521 VAL H . 50545 1 129 . 1 . 1 36 36 VAL C C 13 174.817 0.000 . 1 . . . . . 521 VAL C . 50545 1 130 . 1 . 1 36 36 VAL CA C 13 60.311 0.000 . 1 . . . . . 521 VAL CA . 50545 1 131 . 1 . 1 36 36 VAL CB C 13 34.237 0.000 . 1 . . . . . 521 VAL CB . 50545 1 132 . 1 . 1 36 36 VAL N N 15 116.424 0.008 . 1 . . . . . 521 VAL N . 50545 1 133 . 1 . 1 37 37 ALA H H 1 8.923 0.003 . 1 . . . . . 522 ALA H . 50545 1 134 . 1 . 1 37 37 ALA C C 13 178.998 0.012 . 1 . . . . . 522 ALA C . 50545 1 135 . 1 . 1 37 37 ALA CA C 13 52.187 0.055 . 1 . . . . . 522 ALA CA . 50545 1 136 . 1 . 1 37 37 ALA CB C 13 19.347 0.003 . 1 . . . . . 522 ALA CB . 50545 1 137 . 1 . 1 37 37 ALA N N 15 127.308 0.023 . 1 . . . . . 522 ALA N . 50545 1 138 . 1 . 1 38 38 GLU H H 1 8.995 0.003 . 1 . . . . . 523 GLU H . 50545 1 139 . 1 . 1 38 38 GLU C C 13 179.047 0.032 . 1 . . . . . 523 GLU C . 50545 1 140 . 1 . 1 38 38 GLU CA C 13 60.562 0.064 . 1 . . . . . 523 GLU CA . 50545 1 141 . 1 . 1 38 38 GLU CB C 13 29.546 0.071 . 1 . . . . . 523 GLU CB . 50545 1 142 . 1 . 1 38 38 GLU N N 15 123.107 0.050 . 1 . . . . . 523 GLU N . 50545 1 143 . 1 . 1 39 39 ASN H H 1 8.955 0.002 . 1 . . . . . 524 ASN H . 50545 1 144 . 1 . 1 39 39 ASN C C 13 177.587 0.000 . 1 . . . . . 524 ASN C . 50545 1 145 . 1 . 1 39 39 ASN CA C 13 56.446 0.030 . 1 . . . . . 524 ASN CA . 50545 1 146 . 1 . 1 39 39 ASN CB C 13 37.738 0.080 . 1 . . . . . 524 ASN CB . 50545 1 147 . 1 . 1 39 39 ASN N N 15 115.108 0.044 . 1 . . . . . 524 ASN N . 50545 1 148 . 1 . 1 40 40 ASP H H 1 7.073 0.004 . 1 . . . . . 525 ASP H . 50545 1 149 . 1 . 1 40 40 ASP C C 13 178.178 0.019 . 1 . . . . . 525 ASP C . 50545 1 150 . 1 . 1 40 40 ASP CA C 13 57.103 0.039 . 1 . . . . . 525 ASP CA . 50545 1 151 . 1 . 1 40 40 ASP CB C 13 40.551 0.028 . 1 . . . . . 525 ASP CB . 50545 1 152 . 1 . 1 40 40 ASP N N 15 119.852 0.034 . 1 . . . . . 525 ASP N . 50545 1 153 . 1 . 1 41 41 MET H H 1 7.940 0.003 . 1 . . . . . 526 MET H . 50545 1 154 . 1 . 1 41 41 MET C C 13 179.032 0.022 . 1 . . . . . 526 MET C . 50545 1 155 . 1 . 1 41 41 MET CA C 13 56.580 0.062 . 1 . . . . . 526 MET CA . 50545 1 156 . 1 . 1 41 41 MET CB C 13 30.328 0.026 . 1 . . . . . 526 MET CB . 50545 1 157 . 1 . 1 41 41 MET N N 15 119.497 0.038 . 1 . . . . . 526 MET N . 50545 1 158 . 1 . 1 42 42 LEU H H 1 7.821 0.002 . 1 . . . . . 527 LEU H . 50545 1 159 . 1 . 1 42 42 LEU C C 13 180.570 0.032 . 1 . . . . . 527 LEU C . 50545 1 160 . 1 . 1 42 42 LEU CA C 13 58.350 0.021 . 1 . . . . . 527 LEU CA . 50545 1 161 . 1 . 1 42 42 LEU CB C 13 41.553 0.022 . 1 . . . . . 527 LEU CB . 50545 1 162 . 1 . 1 42 42 LEU N N 15 119.236 0.073 . 1 . . . . . 527 LEU N . 50545 1 163 . 1 . 1 43 43 LEU H H 1 7.361 0.003 . 1 . . . . . 528 LEU H . 50545 1 164 . 1 . 1 43 43 LEU C C 13 179.446 0.000 . 1 . . . . . 528 LEU C . 50545 1 165 . 1 . 1 43 43 LEU CA C 13 58.096 0.060 . 1 . . . . . 528 LEU CA . 50545 1 166 . 1 . 1 43 43 LEU CB C 13 41.560 0.005 . 1 . . . . . 528 LEU CB . 50545 1 167 . 1 . 1 43 43 LEU N N 15 120.933 0.030 . 1 . . . . . 528 LEU N . 50545 1 168 . 1 . 1 44 44 ILE H H 1 8.077 0.002 . 1 . . . . . 529 ILE H . 50545 1 169 . 1 . 1 44 44 ILE C C 13 178.334 0.009 . 1 . . . . . 529 ILE C . 50545 1 170 . 1 . 1 44 44 ILE CA C 13 65.158 0.019 . 1 . . . . . 529 ILE CA . 50545 1 171 . 1 . 1 44 44 ILE CB C 13 38.283 0.028 . 1 . . . . . 529 ILE CB . 50545 1 172 . 1 . 1 44 44 ILE N N 15 120.656 0.029 . 1 . . . . . 529 ILE N . 50545 1 173 . 1 . 1 45 45 ASN H H 1 8.514 0.003 . 1 . . . . . 530 ASN H . 50545 1 174 . 1 . 1 45 45 ASN C C 13 178.121 0.000 . 1 . . . . . 530 ASN C . 50545 1 175 . 1 . 1 45 45 ASN CA C 13 56.592 0.002 . 1 . . . . . 530 ASN CA . 50545 1 176 . 1 . 1 45 45 ASN CB C 13 38.569 0.031 . 1 . . . . . 530 ASN CB . 50545 1 177 . 1 . 1 45 45 ASN N N 15 117.616 0.007 . 1 . . . . . 530 ASN N . 50545 1 178 . 1 . 1 46 46 ALA H H 1 7.936 0.002 . 1 . . . . . 531 ALA H . 50545 1 179 . 1 . 1 46 46 ALA C C 13 181.043 0.007 . 1 . . . . . 531 ALA C . 50545 1 180 . 1 . 1 46 46 ALA CA C 13 55.389 0.025 . 1 . . . . . 531 ALA CA . 50545 1 181 . 1 . 1 46 46 ALA CB C 13 17.939 0.039 . 1 . . . . . 531 ALA CB . 50545 1 182 . 1 . 1 46 46 ALA N N 15 123.565 0.024 . 1 . . . . . 531 ALA N . 50545 1 183 . 1 . 1 47 47 ASP H H 1 8.198 0.003 . 1 . . . . . 532 ASP H . 50545 1 184 . 1 . 1 47 47 ASP C C 13 178.006 0.002 . 1 . . . . . 532 ASP C . 50545 1 185 . 1 . 1 47 47 ASP CA C 13 57.704 0.001 . 1 . . . . . 532 ASP CA . 50545 1 186 . 1 . 1 47 47 ASP CB C 13 39.494 0.011 . 1 . . . . . 532 ASP CB . 50545 1 187 . 1 . 1 47 47 ASP N N 15 121.276 0.051 . 1 . . . . . 532 ASP N . 50545 1 188 . 1 . 1 48 48 TYR H H 1 9.242 0.002 . 1 . . . . . 533 TYR H . 50545 1 189 . 1 . 1 48 48 TYR C C 13 177.456 0.000 . 1 . . . . . 533 TYR C . 50545 1 190 . 1 . 1 48 48 TYR CA C 13 60.746 0.025 . 1 . . . . . 533 TYR CA . 50545 1 191 . 1 . 1 48 48 TYR CB C 13 37.921 0.046 . 1 . . . . . 533 TYR CB . 50545 1 192 . 1 . 1 48 48 TYR N N 15 122.106 0.058 . 1 . . . . . 533 TYR N . 50545 1 193 . 1 . 1 49 49 GLN H H 1 8.065 0.002 . 1 . . . . . 534 GLN H . 50545 1 194 . 1 . 1 49 49 GLN C C 13 178.135 0.001 . 1 . . . . . 534 GLN C . 50545 1 195 . 1 . 1 49 49 GLN CA C 13 58.633 0.024 . 1 . . . . . 534 GLN CA . 50545 1 196 . 1 . 1 49 49 GLN CB C 13 27.712 0.032 . 1 . . . . . 534 GLN CB . 50545 1 197 . 1 . 1 49 49 GLN N N 15 118.270 0.023 . 1 . . . . . 534 GLN N . 50545 1 198 . 1 . 1 50 50 GLN H H 1 7.406 0.004 . 1 . . . . . 535 GLN H . 50545 1 199 . 1 . 1 50 50 GLN C C 13 178.690 0.002 . 1 . . . . . 535 GLN C . 50545 1 200 . 1 . 1 50 50 GLN CA C 13 59.559 0.009 . 1 . . . . . 535 GLN CA . 50545 1 201 . 1 . 1 50 50 GLN CB C 13 28.989 0.039 . 1 . . . . . 535 GLN CB . 50545 1 202 . 1 . 1 50 50 GLN N N 15 116.848 0.016 . 1 . . . . . 535 GLN N . 50545 1 203 . 1 . 1 51 51 LEU H H 1 8.098 0.002 . 1 . . . . . 536 LEU H . 50545 1 204 . 1 . 1 51 51 LEU C C 13 180.890 0.007 . 1 . . . . . 536 LEU C . 50545 1 205 . 1 . 1 51 51 LEU CA C 13 58.377 0.053 . 1 . . . . . 536 LEU CA . 50545 1 206 . 1 . 1 51 51 LEU CB C 13 41.143 0.004 . 1 . . . . . 536 LEU CB . 50545 1 207 . 1 . 1 51 51 LEU N N 15 122.718 0.065 . 1 . . . . . 536 LEU N . 50545 1 208 . 1 . 1 52 52 ARG H H 1 8.382 0.004 . 1 . . . . . 537 ARG H . 50545 1 209 . 1 . 1 52 52 ARG C C 13 177.873 0.007 . 1 . . . . . 537 ARG C . 50545 1 210 . 1 . 1 52 52 ARG CA C 13 59.347 0.032 . 1 . . . . . 537 ARG CA . 50545 1 211 . 1 . 1 52 52 ARG CB C 13 29.418 0.026 . 1 . . . . . 537 ARG CB . 50545 1 212 . 1 . 1 52 52 ARG N N 15 122.011 0.026 . 1 . . . . . 537 ARG N . 50545 1 213 . 1 . 1 53 53 ASP H H 1 7.763 0.002 . 1 . . . . . 538 ASP H . 50545 1 214 . 1 . 1 53 53 ASP C C 13 174.919 0.011 . 1 . . . . . 538 ASP C . 50545 1 215 . 1 . 1 53 53 ASP CA C 13 54.472 0.029 . 1 . . . . . 538 ASP CA . 50545 1 216 . 1 . 1 53 53 ASP CB C 13 40.862 0.010 . 1 . . . . . 538 ASP CB . 50545 1 217 . 1 . 1 53 53 ASP N N 15 117.597 0.011 . 1 . . . . . 538 ASP N . 50545 1 218 . 1 . 1 54 54 LYS H H 1 8.124 0.002 . 1 . . . . . 539 LYS H . 50545 1 219 . 1 . 1 54 54 LYS C C 13 176.493 0.004 . 1 . . . . . 539 LYS C . 50545 1 220 . 1 . 1 54 54 LYS CA C 13 57.693 0.028 . 1 . . . . . 539 LYS CA . 50545 1 221 . 1 . 1 54 54 LYS CB C 13 28.409 0.066 . 1 . . . . . 539 LYS CB . 50545 1 222 . 1 . 1 54 54 LYS N N 15 114.233 0.062 . 1 . . . . . 539 LYS N . 50545 1 223 . 1 . 1 55 55 LYS H H 1 8.565 0.003 . 1 . . . . . 540 LYS H . 50545 1 224 . 1 . 1 55 55 LYS C C 13 175.697 0.006 . 1 . . . . . 540 LYS C . 50545 1 225 . 1 . 1 55 55 LYS CA C 13 55.909 0.009 . 1 . . . . . 540 LYS CA . 50545 1 226 . 1 . 1 55 55 LYS CB C 13 33.429 0.002 . 1 . . . . . 540 LYS CB . 50545 1 227 . 1 . 1 55 55 LYS N N 15 116.722 0.017 . 1 . . . . . 540 LYS N . 50545 1 228 . 1 . 1 56 56 MET H H 1 7.332 0.002 . 1 . . . . . 541 MET H . 50545 1 229 . 1 . 1 56 56 MET C C 13 174.523 0.009 . 1 . . . . . 541 MET C . 50545 1 230 . 1 . 1 56 56 MET CA C 13 54.234 0.024 . 1 . . . . . 541 MET CA . 50545 1 231 . 1 . 1 56 56 MET CB C 13 37.301 0.056 . 1 . . . . . 541 MET CB . 50545 1 232 . 1 . 1 56 56 MET N N 15 117.504 0.024 . 1 . . . . . 541 MET N . 50545 1 233 . 1 . 1 57 57 THR H H 1 8.690 0.002 . 1 . . . . . 542 THR H . 50545 1 234 . 1 . 1 57 57 THR C C 13 175.597 0.002 . 1 . . . . . 542 THR C . 50545 1 235 . 1 . 1 57 57 THR CA C 13 60.867 0.078 . 1 . . . . . 542 THR CA . 50545 1 236 . 1 . 1 57 57 THR CB C 13 71.329 0.026 . 1 . . . . . 542 THR CB . 50545 1 237 . 1 . 1 57 57 THR N N 15 113.802 0.031 . 1 . . . . . 542 THR N . 50545 1 238 . 1 . 1 58 58 ARG H H 1 9.100 0.003 . 1 . . . . . 543 ARG H . 50545 1 239 . 1 . 1 58 58 ARG C C 13 177.905 0.000 . 1 . . . . . 543 ARG C . 50545 1 240 . 1 . 1 58 58 ARG CA C 13 60.666 0.064 . 1 . . . . . 543 ARG CA . 50545 1 241 . 1 . 1 58 58 ARG CB C 13 29.870 0.033 . 1 . . . . . 543 ARG CB . 50545 1 242 . 1 . 1 58 58 ARG N N 15 122.457 0.025 . 1 . . . . . 543 ARG N . 50545 1 243 . 1 . 1 59 59 ALA H H 1 8.506 0.002 . 1 . . . . . 544 ALA H . 50545 1 244 . 1 . 1 59 59 ALA C C 13 180.959 0.008 . 1 . . . . . 544 ALA C . 50545 1 245 . 1 . 1 59 59 ALA CA C 13 55.289 0.017 . 1 . . . . . 544 ALA CA . 50545 1 246 . 1 . 1 59 59 ALA CB C 13 18.342 0.040 . 1 . . . . . 544 ALA CB . 50545 1 247 . 1 . 1 59 59 ALA N N 15 119.297 0.029 . 1 . . . . . 544 ALA N . 50545 1 248 . 1 . 1 60 60 GLU H H 1 7.852 0.002 . 1 . . . . . 545 GLU H . 50545 1 249 . 1 . 1 60 60 GLU C C 13 178.001 0.012 . 1 . . . . . 545 GLU C . 50545 1 250 . 1 . 1 60 60 GLU CA C 13 58.727 0.012 . 1 . . . . . 545 GLU CA . 50545 1 251 . 1 . 1 60 60 GLU CB C 13 29.683 0.032 . 1 . . . . . 545 GLU CB . 50545 1 252 . 1 . 1 60 60 GLU N N 15 119.793 0.024 . 1 . . . . . 545 GLU N . 50545 1 253 . 1 . 1 61 61 PHE H H 1 8.438 0.002 . 1 . . . . . 546 PHE H . 50545 1 254 . 1 . 1 61 61 PHE C C 13 176.742 0.001 . 1 . . . . . 546 PHE C . 50545 1 255 . 1 . 1 61 61 PHE CA C 13 62.543 0.017 . 1 . . . . . 546 PHE CA . 50545 1 256 . 1 . 1 61 61 PHE CB C 13 39.825 0.002 . 1 . . . . . 546 PHE CB . 50545 1 257 . 1 . 1 61 61 PHE N N 15 120.925 0.027 . 1 . . . . . 546 PHE N . 50545 1 258 . 1 . 1 62 62 VAL H H 1 8.711 0.002 . 1 . . . . . 547 VAL H . 50545 1 259 . 1 . 1 62 62 VAL C C 13 177.304 0.012 . 1 . . . . . 547 VAL C . 50545 1 260 . 1 . 1 62 62 VAL CA C 13 67.118 0.051 . 1 . . . . . 547 VAL CA . 50545 1 261 . 1 . 1 62 62 VAL CB C 13 31.533 0.013 . 1 . . . . . 547 VAL CB . 50545 1 262 . 1 . 1 62 62 VAL N N 15 118.119 0.037 . 1 . . . . . 547 VAL N . 50545 1 263 . 1 . 1 63 63 ARG H H 1 7.715 0.002 . 1 . . . . . 548 ARG H . 50545 1 264 . 1 . 1 63 63 ARG C C 13 179.230 0.007 . 1 . . . . . 548 ARG C . 50545 1 265 . 1 . 1 63 63 ARG CA C 13 60.238 0.022 . 1 . . . . . 548 ARG CA . 50545 1 266 . 1 . 1 63 63 ARG CB C 13 30.086 0.070 . 1 . . . . . 548 ARG CB . 50545 1 267 . 1 . 1 63 63 ARG N N 15 119.826 0.041 . 1 . . . . . 548 ARG N . 50545 1 268 . 1 . 1 64 64 LYS H H 1 7.909 0.001 . 1 . . . . . 549 LYS H . 50545 1 269 . 1 . 1 64 64 LYS C C 13 178.961 0.016 . 1 . . . . . 549 LYS C . 50545 1 270 . 1 . 1 64 64 LYS CA C 13 59.642 0.008 . 1 . . . . . 549 LYS CA . 50545 1 271 . 1 . 1 64 64 LYS CB C 13 31.988 0.038 . 1 . . . . . 549 LYS CB . 50545 1 272 . 1 . 1 64 64 LYS N N 15 119.099 0.004 . 1 . . . . . 549 LYS N . 50545 1 273 . 1 . 1 65 65 LEU H H 1 8.411 0.003 . 1 . . . . . 550 LEU H . 50545 1 274 . 1 . 1 65 65 LEU C C 13 178.750 0.008 . 1 . . . . . 550 LEU C . 50545 1 275 . 1 . 1 65 65 LEU CA C 13 57.915 0.025 . 1 . . . . . 550 LEU CA . 50545 1 276 . 1 . 1 65 65 LEU CB C 13 42.195 0.022 . 1 . . . . . 550 LEU CB . 50545 1 277 . 1 . 1 65 65 LEU N N 15 121.592 0.049 . 1 . . . . . 550 LEU N . 50545 1 278 . 1 . 1 66 66 ARG H H 1 8.237 0.002 . 1 . . . . . 551 ARG H . 50545 1 279 . 1 . 1 66 66 ARG C C 13 179.197 0.011 . 1 . . . . . 551 ARG C . 50545 1 280 . 1 . 1 66 66 ARG CA C 13 60.127 0.053 . 1 . . . . . 551 ARG CA . 50545 1 281 . 1 . 1 66 66 ARG CB C 13 30.514 0.076 . 1 . . . . . 551 ARG CB . 50545 1 282 . 1 . 1 66 66 ARG N N 15 117.533 0.059 . 1 . . . . . 551 ARG N . 50545 1 283 . 1 . 1 67 67 VAL H H 1 7.461 0.002 . 1 . . . . . 552 VAL H . 50545 1 284 . 1 . 1 67 67 VAL C C 13 177.786 0.032 . 1 . . . . . 552 VAL C . 50545 1 285 . 1 . 1 67 67 VAL CA C 13 66.157 0.061 . 1 . . . . . 552 VAL CA . 50545 1 286 . 1 . 1 67 67 VAL CB C 13 31.821 0.078 . 1 . . . . . 552 VAL CB . 50545 1 287 . 1 . 1 67 67 VAL N N 15 118.607 0.060 . 1 . . . . . 552 VAL N . 50545 1 288 . 1 . 1 68 68 ILE H H 1 7.653 0.004 . 1 . . . . . 553 ILE H . 50545 1 289 . 1 . 1 68 68 ILE C C 13 177.716 0.024 . 1 . . . . . 553 ILE C . 50545 1 290 . 1 . 1 68 68 ILE CA C 13 64.792 0.003 . 1 . . . . . 553 ILE CA . 50545 1 291 . 1 . 1 68 68 ILE CB C 13 39.032 0.017 . 1 . . . . . 553 ILE CB . 50545 1 292 . 1 . 1 68 68 ILE N N 15 118.800 0.042 . 1 . . . . . 553 ILE N . 50545 1 293 . 1 . 1 69 69 VAL H H 1 8.424 0.004 . 1 . . . . . 554 VAL H . 50545 1 294 . 1 . 1 69 69 VAL C C 13 176.578 0.000 . 1 . . . . . 554 VAL C . 50545 1 295 . 1 . 1 69 69 VAL CA C 13 63.599 0.003 . 1 . . . . . 554 VAL CA . 50545 1 296 . 1 . 1 69 69 VAL CB C 13 32.856 0.003 . 1 . . . . . 554 VAL CB . 50545 1 297 . 1 . 1 69 69 VAL N N 15 113.799 0.053 . 1 . . . . . 554 VAL N . 50545 1 298 . 1 . 1 70 70 GLY H H 1 7.623 0.004 . 1 . . . . . 555 GLY H . 50545 1 299 . 1 . 1 70 70 GLY C C 13 173.745 0.015 . 1 . . . . . 555 GLY C . 50545 1 300 . 1 . 1 70 70 GLY CA C 13 44.447 0.010 . 1 . . . . . 555 GLY CA . 50545 1 301 . 1 . 1 70 70 GLY N N 15 109.486 0.009 . 1 . . . . . 555 GLY N . 50545 1 302 . 1 . 1 71 71 ASP H H 1 8.393 0.002 . 1 . . . . . 556 ASP H . 50545 1 303 . 1 . 1 71 71 ASP C C 13 178.187 0.052 . 1 . . . . . 556 ASP C . 50545 1 304 . 1 . 1 71 71 ASP CA C 13 57.930 0.042 . 1 . . . . . 556 ASP CA . 50545 1 305 . 1 . 1 71 71 ASP CB C 13 41.564 0.000 . 1 . . . . . 556 ASP CB . 50545 1 306 . 1 . 1 71 71 ASP N N 15 121.168 0.063 . 1 . . . . . 556 ASP N . 50545 1 307 . 1 . 1 72 72 ASP H H 1 8.505 0.002 . 1 . . . . . 557 ASP H . 50545 1 308 . 1 . 1 72 72 ASP C C 13 178.787 0.008 . 1 . . . . . 557 ASP C . 50545 1 309 . 1 . 1 72 72 ASP CA C 13 57.884 0.004 . 1 . . . . . 557 ASP CA . 50545 1 310 . 1 . 1 72 72 ASP CB C 13 40.286 0.005 . 1 . . . . . 557 ASP CB . 50545 1 311 . 1 . 1 72 72 ASP N N 15 118.498 0.056 . 1 . . . . . 557 ASP N . 50545 1 312 . 1 . 1 73 73 LEU H H 1 8.421 0.001 . 1 . . . . . 558 LEU H . 50545 1 313 . 1 . 1 73 73 LEU C C 13 175.069 0.016 . 1 . . . . . 558 LEU C . 50545 1 314 . 1 . 1 73 73 LEU CA C 13 56.711 0.021 . 1 . . . . . 558 LEU CA . 50545 1 315 . 1 . 1 73 73 LEU CB C 13 41.157 0.014 . 1 . . . . . 558 LEU CB . 50545 1 316 . 1 . 1 73 73 LEU N N 15 121.757 0.012 . 1 . . . . . 558 LEU N . 50545 1 317 . 1 . 1 74 74 LEU H H 1 7.988 0.005 . 1 . . . . . 559 LEU H . 50545 1 318 . 1 . 1 74 74 LEU C C 13 177.893 0.000 . 1 . . . . . 559 LEU C . 50545 1 319 . 1 . 1 74 74 LEU CA C 13 58.242 0.197 . 1 . . . . . 559 LEU CA . 50545 1 320 . 1 . 1 74 74 LEU CB C 13 41.845 0.000 . 1 . . . . . 559 LEU CB . 50545 1 321 . 1 . 1 74 74 LEU N N 15 121.520 0.093 . 1 . . . . . 559 LEU N . 50545 1 322 . 1 . 1 75 75 ARG H H 1 8.461 0.007 . 1 . . . . . 560 ARG H . 50545 1 323 . 1 . 1 75 75 ARG C C 13 179.335 0.000 . 1 . . . . . 560 ARG C . 50545 1 324 . 1 . 1 75 75 ARG CA C 13 59.787 0.051 . 1 . . . . . 560 ARG CA . 50545 1 325 . 1 . 1 75 75 ARG CB C 13 30.181 0.057 . 1 . . . . . 560 ARG CB . 50545 1 326 . 1 . 1 75 75 ARG N N 15 118.165 0.079 . 1 . . . . . 560 ARG N . 50545 1 327 . 1 . 1 76 76 SER H H 1 8.321 0.004 . 1 . . . . . 561 SER H . 50545 1 328 . 1 . 1 76 76 SER C C 13 176.700 0.000 . 1 . . . . . 561 SER C . 50545 1 329 . 1 . 1 76 76 SER CA C 13 61.197 0.021 . 1 . . . . . 561 SER CA . 50545 1 330 . 1 . 1 76 76 SER CB C 13 62.878 0.033 . 1 . . . . . 561 SER CB . 50545 1 331 . 1 . 1 76 76 SER N N 15 114.380 0.062 . 1 . . . . . 561 SER N . 50545 1 332 . 1 . 1 77 77 THR H H 1 8.011 0.002 . 1 . . . . . 562 THR H . 50545 1 333 . 1 . 1 77 77 THR C C 13 175.760 0.000 . 1 . . . . . 562 THR C . 50545 1 334 . 1 . 1 77 77 THR CA C 13 66.636 0.000 . 1 . . . . . 562 THR CA . 50545 1 335 . 1 . 1 77 77 THR CB C 13 68.691 0.065 . 1 . . . . . 562 THR CB . 50545 1 336 . 1 . 1 77 77 THR N N 15 118.736 0.010 . 1 . . . . . 562 THR N . 50545 1 337 . 1 . 1 78 78 ILE H H 1 8.281 0.003 . 1 . . . . . 563 ILE H . 50545 1 338 . 1 . 1 78 78 ILE C C 13 177.467 0.003 . 1 . . . . . 563 ILE C . 50545 1 339 . 1 . 1 78 78 ILE CA C 13 65.173 0.001 . 1 . . . . . 563 ILE CA . 50545 1 340 . 1 . 1 78 78 ILE CB C 13 37.789 0.040 . 1 . . . . . 563 ILE CB . 50545 1 341 . 1 . 1 78 78 ILE N N 15 121.712 0.068 . 1 . . . . . 563 ILE N . 50545 1 342 . 1 . 1 79 79 THR H H 1 8.052 0.001 . 1 . . . . . 564 THR H . 50545 1 343 . 1 . 1 79 79 THR C C 13 176.335 0.000 . 1 . . . . . 564 THR C . 50545 1 344 . 1 . 1 79 79 THR CA C 13 66.128 0.029 . 1 . . . . . 564 THR CA . 50545 1 345 . 1 . 1 79 79 THR CB C 13 69.040 0.123 . 1 . . . . . 564 THR CB . 50545 1 346 . 1 . 1 79 79 THR N N 15 115.182 0.046 . 1 . . . . . 564 THR N . 50545 1 347 . 1 . 1 80 80 THR H H 1 7.868 0.001 . 1 . . . . . 565 THR H . 50545 1 348 . 1 . 1 80 80 THR C C 13 176.297 0.000 . 1 . . . . . 565 THR C . 50545 1 349 . 1 . 1 80 80 THR CA C 13 65.551 0.128 . 1 . . . . . 565 THR CA . 50545 1 350 . 1 . 1 80 80 THR CB C 13 69.108 0.000 . 1 . . . . . 565 THR CB . 50545 1 351 . 1 . 1 80 80 THR N N 15 116.700 0.018 . 1 . . . . . 565 THR N . 50545 1 352 . 1 . 1 81 81 LEU H H 1 7.988 0.002 . 1 . . . . . 566 LEU H . 50545 1 353 . 1 . 1 81 81 LEU C C 13 178.748 0.008 . 1 . . . . . 566 LEU C . 50545 1 354 . 1 . 1 81 81 LEU CA C 13 57.003 0.048 . 1 . . . . . 566 LEU CA . 50545 1 355 . 1 . 1 81 81 LEU CB C 13 42.131 0.047 . 1 . . . . . 566 LEU CB . 50545 1 356 . 1 . 1 81 81 LEU N N 15 121.772 0.025 . 1 . . . . . 566 LEU N . 50545 1 357 . 1 . 1 82 82 GLN H H 1 8.161 0.002 . 1 . . . . . 567 GLN H . 50545 1 358 . 1 . 1 82 82 GLN C C 13 176.348 0.013 . 1 . . . . . 567 GLN C . 50545 1 359 . 1 . 1 82 82 GLN CA C 13 57.084 0.013 . 1 . . . . . 567 GLN CA . 50545 1 360 . 1 . 1 82 82 GLN CB C 13 29.014 0.041 . 1 . . . . . 567 GLN CB . 50545 1 361 . 1 . 1 82 82 GLN N N 15 117.895 0.020 . 1 . . . . . 567 GLN N . 50545 1 362 . 1 . 1 83 83 ASN H H 1 7.876 0.005 . 1 . . . . . 568 ASN H . 50545 1 363 . 1 . 1 83 83 ASN C C 13 174.894 0.006 . 1 . . . . . 568 ASN C . 50545 1 364 . 1 . 1 83 83 ASN CA C 13 53.277 0.016 . 1 . . . . . 568 ASN CA . 50545 1 365 . 1 . 1 83 83 ASN CB C 13 39.044 0.043 . 1 . . . . . 568 ASN CB . 50545 1 366 . 1 . 1 83 83 ASN N N 15 117.506 0.045 . 1 . . . . . 568 ASN N . 50545 1 367 . 1 . 1 84 84 GLN H H 1 7.888 0.003 . 1 . . . . . 569 GLN H . 50545 1 368 . 1 . 1 84 84 GLN C C 13 173.969 0.000 . 1 . . . . . 569 GLN C . 50545 1 369 . 1 . 1 84 84 GLN CA C 13 54.095 0.000 . 1 . . . . . 569 GLN CA . 50545 1 370 . 1 . 1 84 84 GLN CB C 13 28.699 0.000 . 1 . . . . . 569 GLN CB . 50545 1 371 . 1 . 1 84 84 GLN N N 15 121.011 0.019 . 1 . . . . . 569 GLN N . 50545 1 372 . 1 . 1 85 85 PRO C C 13 177.036 0.000 . 1 . . . . . 570 PRO C . 50545 1 373 . 1 . 1 85 85 PRO CA C 13 63.266 0.000 . 1 . . . . . 570 PRO CA . 50545 1 374 . 1 . 1 85 85 PRO CB C 13 32.187 0.000 . 1 . . . . . 570 PRO CB . 50545 1 375 . 1 . 1 86 86 LYS H H 1 8.488 0.002 . 1 . . . . . 571 LYS H . 50545 1 376 . 1 . 1 86 86 LYS C C 13 176.891 0.009 . 1 . . . . . 571 LYS C . 50545 1 377 . 1 . 1 86 86 LYS CA C 13 56.502 0.040 . 1 . . . . . 571 LYS CA . 50545 1 378 . 1 . 1 86 86 LYS CB C 13 32.917 0.030 . 1 . . . . . 571 LYS CB . 50545 1 379 . 1 . 1 86 86 LYS N N 15 121.592 0.054 . 1 . . . . . 571 LYS N . 50545 1 380 . 1 . 1 87 87 SER H H 1 8.310 0.002 . 1 . . . . . 572 SER H . 50545 1 381 . 1 . 1 87 87 SER C C 13 174.630 0.000 . 1 . . . . . 572 SER C . 50545 1 382 . 1 . 1 87 87 SER CA C 13 58.409 0.013 . 1 . . . . . 572 SER CA . 50545 1 383 . 1 . 1 87 87 SER CB C 13 63.931 0.023 . 1 . . . . . 572 SER CB . 50545 1 384 . 1 . 1 87 87 SER N N 15 116.860 0.028 . 1 . . . . . 572 SER N . 50545 1 385 . 1 . 1 88 88 LYS H H 1 8.366 0.001 . 1 . . . . . 573 LYS H . 50545 1 386 . 1 . 1 88 88 LYS C C 13 176.389 0.007 . 1 . . . . . 573 LYS C . 50545 1 387 . 1 . 1 88 88 LYS CA C 13 56.549 0.058 . 1 . . . . . 573 LYS CA . 50545 1 388 . 1 . 1 88 88 LYS CB C 13 32.919 0.042 . 1 . . . . . 573 LYS CB . 50545 1 389 . 1 . 1 88 88 LYS N N 15 122.891 0.021 . 1 . . . . . 573 LYS N . 50545 1 390 . 1 . 1 89 89 GLU H H 1 8.343 0.002 . 1 . . . . . 574 GLU H . 50545 1 391 . 1 . 1 89 89 GLU C C 13 176.143 0.002 . 1 . . . . . 574 GLU C . 50545 1 392 . 1 . 1 89 89 GLU CA C 13 56.460 0.023 . 1 . . . . . 574 GLU CA . 50545 1 393 . 1 . 1 89 89 GLU CB C 13 30.238 0.051 . 1 . . . . . 574 GLU CB . 50545 1 394 . 1 . 1 89 89 GLU N N 15 121.731 0.016 . 1 . . . . . 574 GLU N . 50545 1 395 . 1 . 1 90 90 ILE H H 1 8.274 0.001 . 1 . . . . . 575 ILE H . 50545 1 396 . 1 . 1 90 90 ILE C C 13 174.636 0.000 . 1 . . . . . 575 ILE C . 50545 1 397 . 1 . 1 90 90 ILE CA C 13 58.659 0.000 . 1 . . . . . 575 ILE CA . 50545 1 398 . 1 . 1 90 90 ILE CB C 13 38.536 0.000 . 1 . . . . . 575 ILE CB . 50545 1 399 . 1 . 1 90 90 ILE N N 15 123.863 0.013 . 1 . . . . . 575 ILE N . 50545 1 400 . 1 . 1 91 91 PRO C C 13 177.540 0.000 . 1 . . . . . 576 PRO C . 50545 1 401 . 1 . 1 91 91 PRO CA C 13 63.701 0.024 . 1 . . . . . 576 PRO CA . 50545 1 402 . 1 . 1 91 91 PRO CB C 13 32.103 0.028 . 1 . . . . . 576 PRO CB . 50545 1 403 . 1 . 1 92 92 GLY H H 1 8.573 0.002 . 1 . . . . . 577 GLY H . 50545 1 404 . 1 . 1 92 92 GLY C C 13 174.292 0.004 . 1 . . . . . 577 GLY C . 50545 1 405 . 1 . 1 92 92 GLY CA C 13 45.421 0.022 . 1 . . . . . 577 GLY CA . 50545 1 406 . 1 . 1 92 92 GLY N N 15 109.850 0.017 . 1 . . . . . 577 GLY N . 50545 1 407 . 1 . 1 93 93 SER H H 1 8.134 0.003 . 1 . . . . . 578 SER H . 50545 1 408 . 1 . 1 93 93 SER C C 13 174.647 0.012 . 1 . . . . . 578 SER C . 50545 1 409 . 1 . 1 93 93 SER CA C 13 58.430 0.002 . 1 . . . . . 578 SER CA . 50545 1 410 . 1 . 1 93 93 SER CB C 13 64.090 0.009 . 1 . . . . . 578 SER CB . 50545 1 411 . 1 . 1 93 93 SER N N 15 115.325 0.021 . 1 . . . . . 578 SER N . 50545 1 412 . 1 . 1 94 94 ILE H H 1 8.198 0.002 . 1 . . . . . 579 ILE H . 50545 1 413 . 1 . 1 94 94 ILE C C 13 176.270 0.000 . 1 . . . . . 579 ILE C . 50545 1 414 . 1 . 1 94 94 ILE CA C 13 61.420 0.025 . 1 . . . . . 579 ILE CA . 50545 1 415 . 1 . 1 94 94 ILE CB C 13 38.535 0.021 . 1 . . . . . 579 ILE CB . 50545 1 416 . 1 . 1 94 94 ILE N N 15 122.382 0.057 . 1 . . . . . 579 ILE N . 50545 1 417 . 1 . 1 95 95 ARG H H 1 8.354 0.001 . 1 . . . . . 580 ARG H . 50545 1 418 . 1 . 1 95 95 ARG C C 13 176.053 0.010 . 1 . . . . . 580 ARG C . 50545 1 419 . 1 . 1 95 95 ARG CA C 13 56.208 0.007 . 1 . . . . . 580 ARG CA . 50545 1 420 . 1 . 1 95 95 ARG CB C 13 30.901 0.043 . 1 . . . . . 580 ARG CB . 50545 1 421 . 1 . 1 95 95 ARG N N 15 124.697 0.018 . 1 . . . . . 580 ARG N . 50545 1 422 . 1 . 1 96 96 ASP H H 1 8.307 0.002 . 1 . . . . . 581 ASP H . 50545 1 423 . 1 . 1 96 96 ASP C C 13 176.084 0.014 . 1 . . . . . 581 ASP C . 50545 1 424 . 1 . 1 96 96 ASP CA C 13 54.805 0.013 . 1 . . . . . 581 ASP CA . 50545 1 425 . 1 . 1 96 96 ASP CB C 13 41.174 0.014 . 1 . . . . . 581 ASP CB . 50545 1 426 . 1 . 1 96 96 ASP N N 15 121.173 0.010 . 1 . . . . . 581 ASP N . 50545 1 427 . 1 . 1 97 97 HIS H H 1 8.220 0.002 . 1 . . . . . 582 HIS H . 50545 1 428 . 1 . 1 97 97 HIS C C 13 175.173 0.004 . 1 . . . . . 582 HIS C . 50545 1 429 . 1 . 1 97 97 HIS CA C 13 56.498 0.060 . 1 . . . . . 582 HIS CA . 50545 1 430 . 1 . 1 97 97 HIS CB C 13 30.346 0.056 . 1 . . . . . 582 HIS CB . 50545 1 431 . 1 . 1 97 97 HIS N N 15 118.813 0.031 . 1 . . . . . 582 HIS N . 50545 1 432 . 1 . 1 98 98 GLU H H 1 8.368 0.001 . 1 . . . . . 583 GLU H . 50545 1 433 . 1 . 1 98 98 GLU C C 13 176.584 0.006 . 1 . . . . . 583 GLU C . 50545 1 434 . 1 . 1 98 98 GLU CA C 13 56.611 0.038 . 1 . . . . . 583 GLU CA . 50545 1 435 . 1 . 1 98 98 GLU CB C 13 30.334 0.046 . 1 . . . . . 583 GLU CB . 50545 1 436 . 1 . 1 98 98 GLU N N 15 121.950 0.019 . 1 . . . . . 583 GLU N . 50545 1 437 . 1 . 1 99 99 GLU H H 1 8.549 0.003 . 1 . . . . . 584 GLU H . 50545 1 438 . 1 . 1 99 99 GLU C C 13 177.214 0.006 . 1 . . . . . 584 GLU C . 50545 1 439 . 1 . 1 99 99 GLU CA C 13 57.023 0.032 . 1 . . . . . 584 GLU CA . 50545 1 440 . 1 . 1 99 99 GLU CB C 13 30.192 0.038 . 1 . . . . . 584 GLU CB . 50545 1 441 . 1 . 1 99 99 GLU N N 15 122.161 0.015 . 1 . . . . . 584 GLU N . 50545 1 442 . 1 . 1 100 100 GLY H H 1 8.486 0.002 . 1 . . . . . 585 GLY H . 50545 1 443 . 1 . 1 100 100 GLY C C 13 174.049 0.006 . 1 . . . . . 585 GLY C . 50545 1 444 . 1 . 1 100 100 GLY CA C 13 45.399 0.030 . 1 . . . . . 585 GLY CA . 50545 1 445 . 1 . 1 100 100 GLY N N 15 110.209 0.015 . 1 . . . . . 585 GLY N . 50545 1 446 . 1 . 1 101 101 ALA H H 1 8.166 0.002 . 1 . . . . . 586 ALA H . 50545 1 447 . 1 . 1 101 101 ALA C C 13 178.196 0.015 . 1 . . . . . 586 ALA C . 50545 1 448 . 1 . 1 101 101 ALA CA C 13 52.558 0.013 . 1 . . . . . 586 ALA CA . 50545 1 449 . 1 . 1 101 101 ALA CB C 13 19.399 0.061 . 1 . . . . . 586 ALA CB . 50545 1 450 . 1 . 1 101 101 ALA N N 15 123.478 0.015 . 1 . . . . . 586 ALA N . 50545 1 451 . 1 . 1 102 102 GLY H H 1 8.430 0.002 . 1 . . . . . 587 GLY H . 50545 1 452 . 1 . 1 102 102 GLY C C 13 174.495 0.007 . 1 . . . . . 587 GLY C . 50545 1 453 . 1 . 1 102 102 GLY CA C 13 45.397 0.060 . 1 . . . . . 587 GLY CA . 50545 1 454 . 1 . 1 102 102 GLY N N 15 107.903 0.010 . 1 . . . . . 587 GLY N . 50545 1 455 . 1 . 1 103 103 GLY H H 1 8.184 0.002 . 1 . . . . . 588 GLY H . 50545 1 456 . 1 . 1 103 103 GLY C C 13 173.137 0.007 . 1 . . . . . 588 GLY C . 50545 1 457 . 1 . 1 103 103 GLY CA C 13 45.308 0.015 . 1 . . . . . 588 GLY CA . 50545 1 458 . 1 . 1 103 103 GLY N N 15 108.984 0.015 . 1 . . . . . 588 GLY N . 50545 1 459 . 1 . 1 104 104 LEU H H 1 7.745 0.002 . 1 . . . . . 589 LEU H . 50545 1 460 . 1 . 1 104 104 LEU C C 13 182.353 0.000 . 1 . . . . . 589 LEU C . 50545 1 461 . 1 . 1 104 104 LEU CA C 13 56.696 0.000 . 1 . . . . . 589 LEU CA . 50545 1 462 . 1 . 1 104 104 LEU CB C 13 43.453 0.000 . 1 . . . . . 589 LEU CB . 50545 1 463 . 1 . 1 104 104 LEU N N 15 126.886 0.012 . 1 . . . . . 589 LEU N . 50545 1 stop_ save_