data_51724 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51724 _Entry.Title ; Backbone chemical shifts of human SAFB2 RRM domain at pH 6.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-08 _Entry.Accession_date 2022-12-08 _Entry.Last_release_date 2022-12-08 _Entry.Original_release_date 2022-12-08 _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 'Amide chemical shifts of human SAFB2 RRM domain residues 404-485 at pH 6.5' _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 Andreas Schlundt . . . 0000-0003-2254-7560 51724 2 Sophie Korn . M. . 0000-0003-3798-3277 51724 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51724 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 88 51724 '1H chemical shifts' 92 51724 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 2 . . 2023-03-03 2022-12-08 update BMRB 'update entry citation' 51724 1 . . 2023-01-30 2022-12-08 original author 'original release' 51724 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51700 'human SAFB2 SAP domain' 51724 BMRB 51701 'human SAFB2 RRM domain at pH 5.0' 51724 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51724 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36834708 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insight into the Structural Basis for Dual Nucleic Acid-Recognition by the Scaffold Attachment Factor B2 Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 24 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 3286 _Citation.Page_last 3286 _Citation.Year 2023 _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 Sophie Korn S. M. . . 51724 1 2 Julian 'Von Ehr' J. . . . 51724 1 3 Karthikeyan Dhamotharan K. . . . 51724 1 4 Jan-Niklas Tants J. N. . . 51724 1 5 Rupert Abele R. . . . 51724 1 6 Andreas Schlundt A. . . . 51724 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Scaffold attachment factor B proteins, nuclear matrix, RNA processing, dual nucleic acid-binding' 51724 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51724 _Assembly.ID 1 _Assembly.Name 'SAFB2 RRM domain' _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 9131.46 _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 'SAFB2 RRM domain' 1 $entity_1 . . yes native no no . . . 51724 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Designated RNA-binding domain of SAFB2' 51724 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51724 _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 ; GAMGSGRNLWVSGLSSTTRA TDLKNLFSKYGKVVGAKVVT NARSPGARCYGFVTMSTSDE ATKCISHLHRTELHGRMISV EKAKN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 401-485 _Entity.Polymer_author_seq_details 'Residues GAM (401-403) are artifacts from TEV cleavage, the natural sequence starts at Gly 404.' _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9131.46 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q14151 . SAFB2_HUMAN . . . . . . . . . . . . . . 51724 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 401 GLY . 51724 1 2 402 ALA . 51724 1 3 403 MET . 51724 1 4 404 GLY . 51724 1 5 405 SER . 51724 1 6 406 GLY . 51724 1 7 407 ARG . 51724 1 8 408 ASN . 51724 1 9 409 LEU . 51724 1 10 410 TRP . 51724 1 11 411 VAL . 51724 1 12 412 SER . 51724 1 13 413 GLY . 51724 1 14 414 LEU . 51724 1 15 415 SER . 51724 1 16 416 SER . 51724 1 17 417 THR . 51724 1 18 418 THR . 51724 1 19 419 ARG . 51724 1 20 420 ALA . 51724 1 21 421 THR . 51724 1 22 422 ASP . 51724 1 23 423 LEU . 51724 1 24 424 LYS . 51724 1 25 425 ASN . 51724 1 26 426 LEU . 51724 1 27 427 PHE . 51724 1 28 428 SER . 51724 1 29 429 LYS . 51724 1 30 430 TYR . 51724 1 31 431 GLY . 51724 1 32 432 LYS . 51724 1 33 433 VAL . 51724 1 34 434 VAL . 51724 1 35 435 GLY . 51724 1 36 436 ALA . 51724 1 37 437 LYS . 51724 1 38 438 VAL . 51724 1 39 439 VAL . 51724 1 40 440 THR . 51724 1 41 441 ASN . 51724 1 42 442 ALA . 51724 1 43 443 ARG . 51724 1 44 444 SER . 51724 1 45 445 PRO . 51724 1 46 446 GLY . 51724 1 47 447 ALA . 51724 1 48 448 ARG . 51724 1 49 449 CYS . 51724 1 50 450 TYR . 51724 1 51 451 GLY . 51724 1 52 452 PHE . 51724 1 53 453 VAL . 51724 1 54 454 THR . 51724 1 55 455 MET . 51724 1 56 456 SER . 51724 1 57 457 THR . 51724 1 58 458 SER . 51724 1 59 459 ASP . 51724 1 60 460 GLU . 51724 1 61 461 ALA . 51724 1 62 462 THR . 51724 1 63 463 LYS . 51724 1 64 464 CYS . 51724 1 65 465 ILE . 51724 1 66 466 SER . 51724 1 67 467 HIS . 51724 1 68 468 LEU . 51724 1 69 469 HIS . 51724 1 70 470 ARG . 51724 1 71 471 THR . 51724 1 72 472 GLU . 51724 1 73 473 LEU . 51724 1 74 474 HIS . 51724 1 75 475 GLY . 51724 1 76 476 ARG . 51724 1 77 477 MET . 51724 1 78 478 ILE . 51724 1 79 479 SER . 51724 1 80 480 VAL . 51724 1 81 481 GLU . 51724 1 82 482 LYS . 51724 1 83 483 ALA . 51724 1 84 484 LYS . 51724 1 85 485 ASN . 51724 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51724 1 . ALA 2 2 51724 1 . MET 3 3 51724 1 . GLY 4 4 51724 1 . SER 5 5 51724 1 . GLY 6 6 51724 1 . ARG 7 7 51724 1 . ASN 8 8 51724 1 . LEU 9 9 51724 1 . TRP 10 10 51724 1 . VAL 11 11 51724 1 . SER 12 12 51724 1 . GLY 13 13 51724 1 . LEU 14 14 51724 1 . SER 15 15 51724 1 . SER 16 16 51724 1 . THR 17 17 51724 1 . THR 18 18 51724 1 . ARG 19 19 51724 1 . ALA 20 20 51724 1 . THR 21 21 51724 1 . ASP 22 22 51724 1 . LEU 23 23 51724 1 . LYS 24 24 51724 1 . ASN 25 25 51724 1 . LEU 26 26 51724 1 . PHE 27 27 51724 1 . SER 28 28 51724 1 . LYS 29 29 51724 1 . TYR 30 30 51724 1 . GLY 31 31 51724 1 . LYS 32 32 51724 1 . VAL 33 33 51724 1 . VAL 34 34 51724 1 . GLY 35 35 51724 1 . ALA 36 36 51724 1 . LYS 37 37 51724 1 . VAL 38 38 51724 1 . VAL 39 39 51724 1 . THR 40 40 51724 1 . ASN 41 41 51724 1 . ALA 42 42 51724 1 . ARG 43 43 51724 1 . SER 44 44 51724 1 . PRO 45 45 51724 1 . GLY 46 46 51724 1 . ALA 47 47 51724 1 . ARG 48 48 51724 1 . CYS 49 49 51724 1 . TYR 50 50 51724 1 . GLY 51 51 51724 1 . PHE 52 52 51724 1 . VAL 53 53 51724 1 . THR 54 54 51724 1 . MET 55 55 51724 1 . SER 56 56 51724 1 . THR 57 57 51724 1 . SER 58 58 51724 1 . ASP 59 59 51724 1 . GLU 60 60 51724 1 . ALA 61 61 51724 1 . THR 62 62 51724 1 . LYS 63 63 51724 1 . CYS 64 64 51724 1 . ILE 65 65 51724 1 . SER 66 66 51724 1 . HIS 67 67 51724 1 . LEU 68 68 51724 1 . HIS 69 69 51724 1 . ARG 70 70 51724 1 . THR 71 71 51724 1 . GLU 72 72 51724 1 . LEU 73 73 51724 1 . HIS 74 74 51724 1 . GLY 75 75 51724 1 . ARG 76 76 51724 1 . MET 77 77 51724 1 . ILE 78 78 51724 1 . SER 79 79 51724 1 . VAL 80 80 51724 1 . GLU 81 81 51724 1 . LYS 82 82 51724 1 . ALA 83 83 51724 1 . LYS 84 84 51724 1 . ASN 85 85 51724 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 51724 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51724 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 51724 _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 . . pETTrx1a . . . 51724 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51724 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SAFB2 RRM domain' '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM 0.02 . . . 51724 1 2 BisTris 'natural abundance' . . . . . . 25 . . mM 0.25 . . . 51724 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM 1.5 . . . 51724 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM 0.04 . . . 51724 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 51724 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_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' 0.15 . M 51724 1 pH 6.5 0.1 pH 51724 1 pressure 1 . atm 51724 1 temperature 298 0.3 K 51724 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51724 _Sample_condition_list.ID 2 _Sample_condition_list.Name condition_2 _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' 0.15 . M 51724 2 pH 5.0 0.1 pH 51724 2 pressure 1 . atm 51724 2 temperature 298 0.3 K 51724 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51724 _Software.ID 1 _Software.Type . _Software.Name 'CcpNMR Analysis' _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51724 1 'data analysis' . 51724 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51724 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3 and 4' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51724 2 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 51724 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51724 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51724 1 2 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'used to confirm titrated assignment and add missing ones (not visible at pH 5.0)' 51724 1 3 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'titrated to 6.5 to follow assignments of entry 51701' 51724 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51724 _Computing_platform.ID 1 _Computing_platform.Name SBgrid _Computing_platform.Reference_ID . _Computing_platform.Site 'local installation' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 51724 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference_1 _Chem_shift_reference.Details 'only amides deposited' 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 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 51724 1 N 15 urea nitrogen . . . . ppm 0 na direct 1 . . . . . 51724 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 51724 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts_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 $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' . . . 51724 1 2 '3D 1H-15N NOESY' . . . 51724 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 . . 51724 1 2 $software_2 . . 51724 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA H H 1 8.589 0.000 . 1 . . . . . 402 ALA H . 51724 1 2 . 1 . 1 2 2 ALA N N 15 122.654 0.045 . 1 . . . . . 402 ALA N . 51724 1 3 . 1 . 1 3 3 MET H H 1 8.514 0.002 . 1 . . . . . 403 MET H . 51724 1 4 . 1 . 1 3 3 MET N N 15 120.081 0.001 . 1 . . . . . 403 MET N . 51724 1 5 . 1 . 1 4 4 GLY H H 1 8.406 0.003 . 1 . . . . . 404 GLY H . 51724 1 6 . 1 . 1 4 4 GLY N N 15 110.334 0.005 . 1 . . . . . 404 GLY N . 51724 1 7 . 1 . 1 5 5 SER H H 1 8.257 0.004 . 1 . . . . . 405 SER H . 51724 1 8 . 1 . 1 5 5 SER N N 15 115.910 0.011 . 1 . . . . . 405 SER N . 51724 1 9 . 1 . 1 6 6 GLY H H 1 8.512 0.002 . 1 . . . . . 406 GLY H . 51724 1 10 . 1 . 1 6 6 GLY N N 15 110.401 0.009 . 1 . . . . . 406 GLY N . 51724 1 11 . 1 . 1 7 7 ARG H H 1 8.053 0.002 . 1 . . . . . 407 ARG H . 51724 1 12 . 1 . 1 7 7 ARG N N 15 117.017 0.030 . 1 . . . . . 407 ARG N . 51724 1 13 . 1 . 1 8 8 ASN H H 1 7.918 0.003 . 1 . . . . . 408 ASN H . 51724 1 14 . 1 . 1 8 8 ASN HD21 H 1 7.845 0.000 . 1 . . . . . 408 ASN HD21 . 51724 1 15 . 1 . 1 8 8 ASN HD22 H 1 6.818 0.000 . 1 . . . . . 408 ASN HD22 . 51724 1 16 . 1 . 1 8 8 ASN N N 15 116.398 0.005 . 1 . . . . . 408 ASN N . 51724 1 17 . 1 . 1 8 8 ASN ND2 N 15 115.561 0.003 . 1 . . . . . 408 ASN ND2 . 51724 1 18 . 1 . 1 9 9 LEU H H 1 9.497 0.006 . 1 . . . . . 409 LEU H . 51724 1 19 . 1 . 1 9 9 LEU N N 15 123.606 0.018 . 1 . . . . . 409 LEU N . 51724 1 20 . 1 . 1 10 10 TRP H H 1 9.671 0.000 . 1 . . . . . 410 TRP H . 51724 1 21 . 1 . 1 10 10 TRP HE1 H 1 9.686 0.002 . 1 . . . . . 410 TRP HE1 . 51724 1 22 . 1 . 1 10 10 TRP N N 15 122.921 0.021 . 1 . . . . . 410 TRP N . 51724 1 23 . 1 . 1 10 10 TRP NE1 N 15 128.448 0.005 . 1 . . . . . 410 TRP NE1 . 51724 1 24 . 1 . 1 11 11 VAL H H 1 9.210 0.002 . 1 . . . . . 411 VAL H . 51724 1 25 . 1 . 1 11 11 VAL N N 15 128.445 0.034 . 1 . . . . . 411 VAL N . 51724 1 26 . 1 . 1 12 12 SER H H 1 9.114 0.000 . 1 . . . . . 412 SER H . 51724 1 27 . 1 . 1 12 12 SER N N 15 120.579 0.019 . 1 . . . . . 412 SER N . 51724 1 28 . 1 . 1 13 13 GLY H H 1 8.781 0.005 . 1 . . . . . 413 GLY H . 51724 1 29 . 1 . 1 13 13 GLY N N 15 108.538 0.008 . 1 . . . . . 413 GLY N . 51724 1 30 . 1 . 1 14 14 LEU H H 1 6.725 0.012 . 1 . . . . . 414 LEU H . 51724 1 31 . 1 . 1 14 14 LEU N N 15 114.405 0.106 . 1 . . . . . 414 LEU N . 51724 1 32 . 1 . 1 15 15 SER H H 1 9.065 0.044 . 1 . . . . . 415 SER H . 51724 1 33 . 1 . 1 15 15 SER N N 15 115.279 0.045 . 1 . . . . . 415 SER N . 51724 1 34 . 1 . 1 16 16 SER H H 1 8.895 0.018 . 1 . . . . . 416 SER H . 51724 1 35 . 1 . 1 16 16 SER N N 15 121.235 0.051 . 1 . . . . . 416 SER N . 51724 1 36 . 1 . 1 17 17 THR H H 1 7.798 0.035 . 1 . . . . . 417 THR H . 51724 1 37 . 1 . 1 17 17 THR N N 15 111.338 0.213 . 1 . . . . . 417 THR N . 51724 1 38 . 1 . 1 18 18 THR H H 1 7.378 0.012 . 1 . . . . . 418 THR H . 51724 1 39 . 1 . 1 18 18 THR N N 15 120.631 0.050 . 1 . . . . . 418 THR N . 51724 1 40 . 1 . 1 19 19 ARG H H 1 9.238 0.029 . 1 . . . . . 419 ARG H . 51724 1 41 . 1 . 1 19 19 ARG N N 15 126.305 0.070 . 1 . . . . . 419 ARG N . 51724 1 42 . 1 . 1 20 20 ALA H H 1 9.331 0.000 . 1 . . . . . 420 ALA H . 51724 1 43 . 1 . 1 20 20 ALA N N 15 125.914 0.007 . 1 . . . . . 420 ALA N . 51724 1 44 . 1 . 1 21 21 THR H H 1 8.084 0.000 . 1 . . . . . 421 THR H . 51724 1 45 . 1 . 1 21 21 THR N N 15 109.323 0.007 . 1 . . . . . 421 THR N . 51724 1 46 . 1 . 1 22 22 ASP H H 1 7.065 0.013 . 1 . . . . . 422 ASP H . 51724 1 47 . 1 . 1 22 22 ASP N N 15 119.898 0.033 . 1 . . . . . 422 ASP N . 51724 1 48 . 1 . 1 23 23 LEU H H 1 7.245 0.004 . 1 . . . . . 423 LEU H . 51724 1 49 . 1 . 1 23 23 LEU N N 15 117.578 0.030 . 1 . . . . . 423 LEU N . 51724 1 50 . 1 . 1 24 24 LYS H H 1 8.395 0.000 . 1 . . . . . 424 LYS H . 51724 1 51 . 1 . 1 24 24 LYS N N 15 119.538 0.019 . 1 . . . . . 424 LYS N . 51724 1 52 . 1 . 1 25 25 ASN H H 1 8.225 0.006 . 1 . . . . . 425 ASN H . 51724 1 53 . 1 . 1 25 25 ASN HD21 H 1 6.868 0.000 . 1 . . . . . 425 ASN HD21 . 51724 1 54 . 1 . 1 25 25 ASN HD22 H 1 7.693 0.000 . 1 . . . . . 425 ASN HD22 . 51724 1 55 . 1 . 1 25 25 ASN N N 15 117.768 0.027 . 1 . . . . . 425 ASN N . 51724 1 56 . 1 . 1 25 25 ASN ND2 N 15 112.470 0.001 . 1 . . . . . 425 ASN ND2 . 51724 1 57 . 1 . 1 26 26 LEU H H 1 7.632 0.007 . 1 . . . . . 426 LEU H . 51724 1 58 . 1 . 1 26 26 LEU N N 15 120.726 0.044 . 1 . . . . . 426 LEU N . 51724 1 59 . 1 . 1 27 27 PHE H H 1 8.540 0.020 . 1 . . . . . 427 PHE H . 51724 1 60 . 1 . 1 27 27 PHE N N 15 115.330 0.064 . 1 . . . . . 427 PHE N . 51724 1 61 . 1 . 1 28 28 SER H H 1 7.822 0.011 . 1 . . . . . 428 SER H . 51724 1 62 . 1 . 1 28 28 SER N N 15 113.606 0.031 . 1 . . . . . 428 SER N . 51724 1 63 . 1 . 1 29 29 LYS H H 1 6.949 0.001 . 1 . . . . . 429 LYS H . 51724 1 64 . 1 . 1 29 29 LYS N N 15 119.725 0.033 . 1 . . . . . 429 LYS N . 51724 1 65 . 1 . 1 30 30 TYR H H 1 7.248 0.006 . 1 . . . . . 430 TYR H . 51724 1 66 . 1 . 1 30 30 TYR N N 15 113.817 0.050 . 1 . . . . . 430 TYR N . 51724 1 67 . 1 . 1 31 31 GLY H H 1 7.132 0.005 . 1 . . . . . 431 GLY H . 51724 1 68 . 1 . 1 31 31 GLY N N 15 104.997 0.006 . 1 . . . . . 431 GLY N . 51724 1 69 . 1 . 1 32 32 LYS H H 1 8.274 0.050 . 1 . . . . . 432 LYS H . 51724 1 70 . 1 . 1 32 32 LYS N N 15 121.047 0.611 . 1 . . . . . 432 LYS N . 51724 1 71 . 1 . 1 33 33 VAL H H 1 8.689 0.003 . 1 . . . . . 433 VAL H . 51724 1 72 . 1 . 1 33 33 VAL N N 15 128.481 0.017 . 1 . . . . . 433 VAL N . 51724 1 73 . 1 . 1 34 34 VAL H H 1 8.938 0.001 . 1 . . . . . 434 VAL H . 51724 1 74 . 1 . 1 34 34 VAL N N 15 128.575 0.077 . 1 . . . . . 434 VAL N . 51724 1 75 . 1 . 1 35 35 GLY H H 1 7.505 0.009 . 1 . . . . . 435 GLY H . 51724 1 76 . 1 . 1 35 35 GLY N N 15 107.144 0.035 . 1 . . . . . 435 GLY N . 51724 1 77 . 1 . 1 36 36 ALA H H 1 8.215 0.004 . 1 . . . . . 436 ALA H . 51724 1 78 . 1 . 1 36 36 ALA N N 15 122.088 0.011 . 1 . . . . . 436 ALA N . 51724 1 79 . 1 . 1 37 37 LYS H H 1 8.651 0.012 . 1 . . . . . 437 LYS H . 51724 1 80 . 1 . 1 37 37 LYS N N 15 119.581 0.001 . 1 . . . . . 437 LYS N . 51724 1 81 . 1 . 1 38 38 VAL H H 1 8.570 0.005 . 1 . . . . . 438 VAL H . 51724 1 82 . 1 . 1 38 38 VAL N N 15 121.302 0.008 . 1 . . . . . 438 VAL N . 51724 1 83 . 1 . 1 39 39 VAL H H 1 9.127 0.004 . 1 . . . . . 439 VAL H . 51724 1 84 . 1 . 1 39 39 VAL N N 15 127.568 0.033 . 1 . . . . . 439 VAL N . 51724 1 85 . 1 . 1 40 40 THR H H 1 8.257 0.007 . 1 . . . . . 440 THR H . 51724 1 86 . 1 . 1 40 40 THR N N 15 118.231 0.006 . 1 . . . . . 440 THR N . 51724 1 87 . 1 . 1 41 41 ASN H H 1 8.530 0.003 . 1 . . . . . 441 ASN H . 51724 1 88 . 1 . 1 41 41 ASN HD21 H 1 6.841 0.000 . 1 . . . . . 441 ASN HD21 . 51724 1 89 . 1 . 1 41 41 ASN HD22 H 1 7.574 0.000 . 1 . . . . . 441 ASN HD22 . 51724 1 90 . 1 . 1 41 41 ASN N N 15 122.040 0.051 . 1 . . . . . 441 ASN N . 51724 1 91 . 1 . 1 41 41 ASN ND2 N 15 112.150 0.001 . 1 . . . . . 441 ASN ND2 . 51724 1 92 . 1 . 1 42 42 ALA H H 1 8.429 0.006 . 1 . . . . . 442 ALA H . 51724 1 93 . 1 . 1 42 42 ALA N N 15 124.971 0.006 . 1 . . . . . 442 ALA N . 51724 1 94 . 1 . 1 43 43 ARG H H 1 8.195 0.001 . 1 . . . . . 443 ARG H . 51724 1 95 . 1 . 1 43 43 ARG N N 15 116.772 0.054 . 1 . . . . . 443 ARG N . 51724 1 96 . 1 . 1 44 44 SER H H 1 7.474 0.006 . 1 . . . . . 444 SER H . 51724 1 97 . 1 . 1 44 44 SER N N 15 114.998 0.009 . 1 . . . . . 444 SER N . 51724 1 98 . 1 . 1 46 46 GLY H H 1 8.572 0.003 . 1 . . . . . 446 GLY H . 51724 1 99 . 1 . 1 46 46 GLY N N 15 110.370 0.011 . 1 . . . . . 446 GLY N . 51724 1 100 . 1 . 1 47 47 ALA H H 1 7.770 0.008 . 1 . . . . . 447 ALA H . 51724 1 101 . 1 . 1 47 47 ALA N N 15 123.578 0.003 . 1 . . . . . 447 ALA N . 51724 1 102 . 1 . 1 48 48 ARG H H 1 8.228 0.001 . 1 . . . . . 448 ARG H . 51724 1 103 . 1 . 1 48 48 ARG N N 15 119.831 0.044 . 1 . . . . . 448 ARG N . 51724 1 104 . 1 . 1 49 49 CYS H H 1 8.323 0.005 . 1 . . . . . 449 CYS H . 51724 1 105 . 1 . 1 49 49 CYS N N 15 120.258 0.039 . 1 . . . . . 449 CYS N . 51724 1 106 . 1 . 1 50 50 TYR H H 1 8.458 0.006 . 1 . . . . . 450 TYR H . 51724 1 107 . 1 . 1 50 50 TYR N N 15 121.023 0.073 . 1 . . . . . 450 TYR N . 51724 1 108 . 1 . 1 51 51 GLY H H 1 9.542 0.007 . 1 . . . . . 451 GLY H . 51724 1 109 . 1 . 1 51 51 GLY N N 15 107.279 0.017 . 1 . . . . . 451 GLY N . 51724 1 110 . 1 . 1 52 52 PHE H H 1 8.859 0.005 . 1 . . . . . 452 PHE H . 51724 1 111 . 1 . 1 52 52 PHE N N 15 122.643 0.002 . 1 . . . . . 452 PHE N . 51724 1 112 . 1 . 1 53 53 VAL H H 1 8.503 0.008 . 1 . . . . . 453 VAL H . 51724 1 113 . 1 . 1 53 53 VAL N N 15 127.062 0.030 . 1 . . . . . 453 VAL N . 51724 1 114 . 1 . 1 54 54 THR H H 1 8.738 0.006 . 1 . . . . . 454 THR H . 51724 1 115 . 1 . 1 54 54 THR N N 15 124.588 0.008 . 1 . . . . . 454 THR N . 51724 1 116 . 1 . 1 55 55 MET H H 1 8.445 0.005 . 1 . . . . . 455 MET H . 51724 1 117 . 1 . 1 55 55 MET N N 15 124.282 0.007 . 1 . . . . . 455 MET N . 51724 1 118 . 1 . 1 56 56 SER H H 1 8.689 0.005 . 1 . . . . . 456 SER H . 51724 1 119 . 1 . 1 56 56 SER N N 15 115.887 0.001 . 1 . . . . . 456 SER N . 51724 1 120 . 1 . 1 57 57 THR H H 1 7.608 0.004 . 1 . . . . . 457 THR H . 51724 1 121 . 1 . 1 57 57 THR N N 15 109.021 0.014 . 1 . . . . . 457 THR N . 51724 1 122 . 1 . 1 58 58 SER H H 1 9.100 0.006 . 1 . . . . . 458 SER H . 51724 1 123 . 1 . 1 58 58 SER N N 15 117.661 0.010 . 1 . . . . . 458 SER N . 51724 1 124 . 1 . 1 59 59 ASP H H 1 8.333 0.000 . 1 . . . . . 459 ASP H . 51724 1 125 . 1 . 1 59 59 ASP N N 15 122.000 0.053 . 1 . . . . . 459 ASP N . 51724 1 126 . 1 . 1 60 60 GLU H H 1 7.950 0.003 . 1 . . . . . 460 GLU H . 51724 1 127 . 1 . 1 60 60 GLU N N 15 120.240 0.074 . 1 . . . . . 460 GLU N . 51724 1 128 . 1 . 1 61 61 ALA H H 1 7.545 0.007 . 1 . . . . . 461 ALA H . 51724 1 129 . 1 . 1 61 61 ALA N N 15 121.480 0.004 . 1 . . . . . 461 ALA N . 51724 1 130 . 1 . 1 62 62 THR H H 1 8.451 0.007 . 1 . . . . . 462 THR H . 51724 1 131 . 1 . 1 62 62 THR N N 15 115.895 0.029 . 1 . . . . . 462 THR N . 51724 1 132 . 1 . 1 63 63 LYS H H 1 8.012 0.013 . 1 . . . . . 463 LYS H . 51724 1 133 . 1 . 1 63 63 LYS N N 15 123.215 0.058 . 1 . . . . . 463 LYS N . 51724 1 134 . 1 . 1 64 64 CYS H H 1 8.117 0.013 . 1 . . . . . 464 CYS H . 51724 1 135 . 1 . 1 64 64 CYS N N 15 117.148 0.152 . 1 . . . . . 464 CYS N . 51724 1 136 . 1 . 1 65 65 ILE H H 1 7.654 0.024 . 1 . . . . . 465 ILE H . 51724 1 137 . 1 . 1 65 65 ILE N N 15 120.094 0.063 . 1 . . . . . 465 ILE N . 51724 1 138 . 1 . 1 66 66 SER H H 1 7.812 0.025 . 1 . . . . . 466 SER H . 51724 1 139 . 1 . 1 66 66 SER N N 15 112.611 0.100 . 1 . . . . . 466 SER N . 51724 1 140 . 1 . 1 67 67 HIS H H 1 7.337 0.003 . 1 . . . . . 467 HIS H . 51724 1 141 . 1 . 1 67 67 HIS N N 15 113.475 0.244 . 1 . . . . . 467 HIS N . 51724 1 142 . 1 . 1 68 68 LEU H H 1 8.075 0.009 . 1 . . . . . 468 LEU H . 51724 1 143 . 1 . 1 68 68 LEU N N 15 115.791 0.080 . 1 . . . . . 468 LEU N . 51724 1 144 . 1 . 1 69 69 HIS H H 1 6.988 0.000 . 1 . . . . . 469 HIS H . 51724 1 145 . 1 . 1 69 69 HIS N N 15 114.262 0.000 . 1 . . . . . 469 HIS N . 51724 1 146 . 1 . 1 70 70 ARG H H 1 7.949 0.047 . 1 . . . . . 470 ARG H . 51724 1 147 . 1 . 1 70 70 ARG N N 15 121.124 0.115 . 1 . . . . . 470 ARG N . 51724 1 148 . 1 . 1 71 71 THR H H 1 7.117 0.000 . 1 . . . . . 471 THR H . 51724 1 149 . 1 . 1 71 71 THR N N 15 109.266 0.000 . 1 . . . . . 471 THR N . 51724 1 150 . 1 . 1 72 72 GLU H H 1 8.123 0.008 . 1 . . . . . 472 GLU H . 51724 1 151 . 1 . 1 72 72 GLU N N 15 118.677 0.042 . 1 . . . . . 472 GLU N . 51724 1 152 . 1 . 1 73 73 LEU H H 1 9.136 0.005 . 1 . . . . . 473 LEU H . 51724 1 153 . 1 . 1 73 73 LEU N N 15 126.666 0.103 . 1 . . . . . 473 LEU N . 51724 1 154 . 1 . 1 74 74 HIS H H 1 9.619 0.009 . 1 . . . . . 474 HIS H . 51724 1 155 . 1 . 1 74 74 HIS N N 15 127.809 0.139 . 1 . . . . . 474 HIS N . 51724 1 156 . 1 . 1 75 75 GLY H H 1 8.791 0.007 . 1 . . . . . 475 GLY H . 51724 1 157 . 1 . 1 75 75 GLY N N 15 103.157 0.069 . 1 . . . . . 475 GLY N . 51724 1 158 . 1 . 1 76 76 ARG H H 1 7.469 0.002 . 1 . . . . . 476 ARG H . 51724 1 159 . 1 . 1 76 76 ARG N N 15 119.167 0.026 . 1 . . . . . 476 ARG N . 51724 1 160 . 1 . 1 77 77 MET H H 1 8.386 0.013 . 1 . . . . . 477 MET H . 51724 1 161 . 1 . 1 77 77 MET N N 15 121.145 0.104 . 1 . . . . . 477 MET N . 51724 1 162 . 1 . 1 78 78 ILE H H 1 8.835 0.002 . 1 . . . . . 478 ILE H . 51724 1 163 . 1 . 1 78 78 ILE N N 15 122.370 0.091 . 1 . . . . . 478 ILE N . 51724 1 164 . 1 . 1 79 79 SER H H 1 8.393 0.002 . 1 . . . . . 479 SER H . 51724 1 165 . 1 . 1 79 79 SER N N 15 117.316 0.037 . 1 . . . . . 479 SER N . 51724 1 166 . 1 . 1 80 80 VAL H H 1 7.775 0.000 . 1 . . . . . 480 VAL H . 51724 1 167 . 1 . 1 80 80 VAL N N 15 119.443 0.000 . 1 . . . . . 480 VAL N . 51724 1 168 . 1 . 1 81 81 GLU H H 1 8.493 0.011 . 1 . . . . . 481 GLU H . 51724 1 169 . 1 . 1 81 81 GLU N N 15 122.825 0.015 . 1 . . . . . 481 GLU N . 51724 1 170 . 1 . 1 82 82 LYS H H 1 8.778 0.002 . 1 . . . . . 482 LYS H . 51724 1 171 . 1 . 1 82 82 LYS N N 15 121.377 0.004 . 1 . . . . . 482 LYS N . 51724 1 172 . 1 . 1 83 83 ALA H H 1 8.111 0.006 . 1 . . . . . 483 ALA H . 51724 1 173 . 1 . 1 83 83 ALA N N 15 126.263 0.020 . 1 . . . . . 483 ALA N . 51724 1 174 . 1 . 1 84 84 LYS H H 1 7.953 0.026 . 1 . . . . . 484 LYS H . 51724 1 175 . 1 . 1 84 84 LYS N N 15 121.092 0.200 . 1 . . . . . 484 LYS N . 51724 1 176 . 1 . 1 85 85 ASN H H 1 7.835 0.001 . 1 . . . . . 485 ASN H . 51724 1 177 . 1 . 1 85 85 ASN HD21 H 1 6.618 0.000 . 1 . . . . . 485 ASN HD21 . 51724 1 178 . 1 . 1 85 85 ASN HD22 H 1 7.397 0.000 . 1 . . . . . 485 ASN HD22 . 51724 1 179 . 1 . 1 85 85 ASN N N 15 123.420 0.025 . 1 . . . . . 485 ASN N . 51724 1 180 . 1 . 1 85 85 ASN ND2 N 15 112.595 0.002 . 1 . . . . . 485 ASN ND2 . 51724 1 stop_ save_