data_51701 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51701 _Entry.Title ; Backbone chemical shifts of human SAFB2 RRM domain at pH 5.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-21 _Entry.Accession_date 2022-11-21 _Entry.Last_release_date 2022-11-21 _Entry.Original_release_date 2022-11-21 _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 'Backbone chemical shifts of human SAFB2 RRM domain residues 404-485 at pH 5.0' _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 51701 2 Sophie Korn . M. . 0000-0003-3798-3277 51701 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51701 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 246 51701 '15N chemical shifts' 84 51701 '1H chemical shifts' 87 51701 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 2022-11-21 update BMRB 'update entry citation' 51701 1 . . 2023-01-30 2022-11-21 original author 'original release' 51701 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51700 'human SAFB2 SAP domain' 51701 BMRB 51724 'human SAFB2 RRM domain at pH 6.5' 51701 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51701 _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. . . 51701 1 2 Julian 'Von Ehr' J. . . . 51701 1 3 Karthikeyan Dhamotharan K. . . . 51701 1 4 Jan-Niklas Tants J. N. . . 51701 1 5 Rupert Abele R. . . . 51701 1 6 Andreas Schlundt A. . . . 51701 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' 51701 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51701 _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 . _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 . . . 51701 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID RNA-binding 51701 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51701 _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 RRM _Entity.Mutation none _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 . . . . . . . . . . . . . . 51701 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 . 51701 1 2 402 ALA . 51701 1 3 403 MET . 51701 1 4 404 GLY . 51701 1 5 405 SER . 51701 1 6 406 GLY . 51701 1 7 407 ARG . 51701 1 8 408 ASN . 51701 1 9 409 LEU . 51701 1 10 410 TRP . 51701 1 11 411 VAL . 51701 1 12 412 SER . 51701 1 13 413 GLY . 51701 1 14 414 LEU . 51701 1 15 415 SER . 51701 1 16 416 SER . 51701 1 17 417 THR . 51701 1 18 418 THR . 51701 1 19 419 ARG . 51701 1 20 420 ALA . 51701 1 21 421 THR . 51701 1 22 422 ASP . 51701 1 23 423 LEU . 51701 1 24 424 LYS . 51701 1 25 425 ASN . 51701 1 26 426 LEU . 51701 1 27 427 PHE . 51701 1 28 428 SER . 51701 1 29 429 LYS . 51701 1 30 430 TYR . 51701 1 31 431 GLY . 51701 1 32 432 LYS . 51701 1 33 433 VAL . 51701 1 34 434 VAL . 51701 1 35 435 GLY . 51701 1 36 436 ALA . 51701 1 37 437 LYS . 51701 1 38 438 VAL . 51701 1 39 439 VAL . 51701 1 40 440 THR . 51701 1 41 441 ASN . 51701 1 42 442 ALA . 51701 1 43 443 ARG . 51701 1 44 444 SER . 51701 1 45 445 PRO . 51701 1 46 446 GLY . 51701 1 47 447 ALA . 51701 1 48 448 ARG . 51701 1 49 449 CYS . 51701 1 50 450 TYR . 51701 1 51 451 GLY . 51701 1 52 452 PHE . 51701 1 53 453 VAL . 51701 1 54 454 THR . 51701 1 55 455 MET . 51701 1 56 456 SER . 51701 1 57 457 THR . 51701 1 58 458 SER . 51701 1 59 459 ASP . 51701 1 60 460 GLU . 51701 1 61 461 ALA . 51701 1 62 462 THR . 51701 1 63 463 LYS . 51701 1 64 464 CYS . 51701 1 65 465 ILE . 51701 1 66 466 SER . 51701 1 67 467 HIS . 51701 1 68 468 LEU . 51701 1 69 469 HIS . 51701 1 70 470 ARG . 51701 1 71 471 THR . 51701 1 72 472 GLU . 51701 1 73 473 LEU . 51701 1 74 474 HIS . 51701 1 75 475 GLY . 51701 1 76 476 ARG . 51701 1 77 477 MET . 51701 1 78 478 ILE . 51701 1 79 479 SER . 51701 1 80 480 VAL . 51701 1 81 481 GLU . 51701 1 82 482 LYS . 51701 1 83 483 ALA . 51701 1 84 484 LYS . 51701 1 85 485 ASN . 51701 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 51701 1 . ALA 2 2 51701 1 . MET 3 3 51701 1 . GLY 4 4 51701 1 . SER 5 5 51701 1 . GLY 6 6 51701 1 . ARG 7 7 51701 1 . ASN 8 8 51701 1 . LEU 9 9 51701 1 . TRP 10 10 51701 1 . VAL 11 11 51701 1 . SER 12 12 51701 1 . GLY 13 13 51701 1 . LEU 14 14 51701 1 . SER 15 15 51701 1 . SER 16 16 51701 1 . THR 17 17 51701 1 . THR 18 18 51701 1 . ARG 19 19 51701 1 . ALA 20 20 51701 1 . THR 21 21 51701 1 . ASP 22 22 51701 1 . LEU 23 23 51701 1 . LYS 24 24 51701 1 . ASN 25 25 51701 1 . LEU 26 26 51701 1 . PHE 27 27 51701 1 . SER 28 28 51701 1 . LYS 29 29 51701 1 . TYR 30 30 51701 1 . GLY 31 31 51701 1 . LYS 32 32 51701 1 . VAL 33 33 51701 1 . VAL 34 34 51701 1 . GLY 35 35 51701 1 . ALA 36 36 51701 1 . LYS 37 37 51701 1 . VAL 38 38 51701 1 . VAL 39 39 51701 1 . THR 40 40 51701 1 . ASN 41 41 51701 1 . ALA 42 42 51701 1 . ARG 43 43 51701 1 . SER 44 44 51701 1 . PRO 45 45 51701 1 . GLY 46 46 51701 1 . ALA 47 47 51701 1 . ARG 48 48 51701 1 . CYS 49 49 51701 1 . TYR 50 50 51701 1 . GLY 51 51 51701 1 . PHE 52 52 51701 1 . VAL 53 53 51701 1 . THR 54 54 51701 1 . MET 55 55 51701 1 . SER 56 56 51701 1 . THR 57 57 51701 1 . SER 58 58 51701 1 . ASP 59 59 51701 1 . GLU 60 60 51701 1 . ALA 61 61 51701 1 . THR 62 62 51701 1 . LYS 63 63 51701 1 . CYS 64 64 51701 1 . ILE 65 65 51701 1 . SER 66 66 51701 1 . HIS 67 67 51701 1 . LEU 68 68 51701 1 . HIS 69 69 51701 1 . ARG 70 70 51701 1 . THR 71 71 51701 1 . GLU 72 72 51701 1 . LEU 73 73 51701 1 . HIS 74 74 51701 1 . GLY 75 75 51701 1 . ARG 76 76 51701 1 . MET 77 77 51701 1 . ILE 78 78 51701 1 . SER 79 79 51701 1 . VAL 80 80 51701 1 . GLU 81 81 51701 1 . LYS 82 82 51701 1 . ALA 83 83 51701 1 . LYS 84 84 51701 1 . ASN 85 85 51701 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 51701 _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 . . . . . . . . . . . . . 51701 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 51701 _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 . . . 51701 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51701 _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 . . 620 . . uM 12.4 . . . 51701 1 2 NaCl 'natural abundance' . . . . . . 150 . . mM 1.5 . . . 51701 1 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 51701 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM 0.02 . . . 51701 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51701 _Sample.ID 2 _Sample.Name 'sample 2' _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-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 440 . . uM 8.8 . . . 51701 2 2 NaCl 'natural abundance' . . . . . . 150 . . mM 1.5 . . . 51701 2 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 51701 2 4 TCEP 'natural abundance' . . . . . . 2 . . mM 0.02 . . . 51701 2 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 51701 _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 51701 1 pH 5.0 . pH 51701 1 pressure 1 . atm 51701 1 temperature 298 . K 51701 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51701 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51701 1 processing . 51701 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51701 _Software.ID 2 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51701 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 51701 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV950 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51701 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name AV900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51701 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51701 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51701 1 3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51701 1 4 '3D HNCO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51701 1 5 '3D HNCACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51701 1 6 '3D HN(CA)CO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51701 1 7 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51701 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51701 _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 51701 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CSR 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.2514495 . . . . . 51701 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 51701 1 N 15 urea nitrogen . . . . ppm 0 na direct 1 . . . . . 51701 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 51701 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '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 '1D 1H' . . . 51701 1 2 '2D 1H-15N HSQC' . . . 51701 1 3 '2D 1H-13C HSQC' . . . 51701 1 4 '3D HNCO' . . . 51701 1 5 '3D HNCACB' . . . 51701 1 6 '3D HN(CA)CO' . . . 51701 1 7 '3D 1H-15N NOESY' . . . 51701 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 . . 51701 1 2 $software_2 . . 51701 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 GLY C C 13 169.885 0.000 . 1 . . . . . 401 GLY C . 51701 1 2 . 1 . 1 1 1 GLY CA C 13 43.298 0.000 . 1 . . . . . 401 GLY CA . 51701 1 3 . 1 . 1 2 2 ALA H H 1 8.583 0.007 . 1 . . . . . 402 ALA H . 51701 1 4 . 1 . 1 2 2 ALA C C 13 177.927 0.000 . 1 . . . . . 402 ALA C . 51701 1 5 . 1 . 1 2 2 ALA CA C 13 52.627 0.000 . 1 . . . . . 402 ALA CA . 51701 1 6 . 1 . 1 2 2 ALA CB C 13 19.344 0.000 . 1 . . . . . 402 ALA CB . 51701 1 7 . 1 . 1 2 2 ALA N N 15 123.520 0.484 . 1 . . . . . 402 ALA N . 51701 1 8 . 1 . 1 3 3 MET H H 1 8.512 0.014 . 1 . . . . . 403 MET H . 51701 1 9 . 1 . 1 3 3 MET C C 13 176.914 0.000 . 1 . . . . . 403 MET C . 51701 1 10 . 1 . 1 3 3 MET CA C 13 55.834 0.000 . 1 . . . . . 403 MET CA . 51701 1 11 . 1 . 1 3 3 MET CB C 13 32.708 0.000 . 1 . . . . . 403 MET CB . 51701 1 12 . 1 . 1 3 3 MET N N 15 120.036 0.076 . 1 . . . . . 403 MET N . 51701 1 13 . 1 . 1 4 4 GLY H H 1 8.407 0.019 . 1 . . . . . 404 GLY H . 51701 1 14 . 1 . 1 4 4 GLY C C 13 174.401 0.000 . 1 . . . . . 404 GLY C . 51701 1 15 . 1 . 1 4 4 GLY CA C 13 45.470 0.000 . 1 . . . . . 404 GLY CA . 51701 1 16 . 1 . 1 4 4 GLY N N 15 110.270 0.115 . 1 . . . . . 404 GLY N . 51701 1 17 . 1 . 1 5 5 SER H H 1 8.255 0.020 . 1 . . . . . 405 SER H . 51701 1 18 . 1 . 1 5 5 SER C C 13 175.441 0.000 . 1 . . . . . 405 SER C . 51701 1 19 . 1 . 1 5 5 SER CA C 13 58.719 0.000 . 1 . . . . . 405 SER CA . 51701 1 20 . 1 . 1 5 5 SER CB C 13 64.154 0.000 . 1 . . . . . 405 SER CB . 51701 1 21 . 1 . 1 5 5 SER N N 15 115.901 0.122 . 1 . . . . . 405 SER N . 51701 1 22 . 1 . 1 6 6 GLY H H 1 8.507 0.022 . 1 . . . . . 406 GLY H . 51701 1 23 . 1 . 1 6 6 GLY C C 13 174.484 0.000 . 1 . . . . . 406 GLY C . 51701 1 24 . 1 . 1 6 6 GLY CA C 13 46.213 0.000 . 1 . . . . . 406 GLY CA . 51701 1 25 . 1 . 1 6 6 GLY N N 15 110.353 0.126 . 1 . . . . . 406 GLY N . 51701 1 26 . 1 . 1 7 7 ARG H H 1 8.061 0.018 . 1 . . . . . 407 ARG H . 51701 1 27 . 1 . 1 7 7 ARG C C 13 174.460 0.000 . 1 . . . . . 407 ARG C . 51701 1 28 . 1 . 1 7 7 ARG CA C 13 56.511 0.000 . 1 . . . . . 407 ARG CA . 51701 1 29 . 1 . 1 7 7 ARG CB C 13 30.907 0.000 . 1 . . . . . 407 ARG CB . 51701 1 30 . 1 . 1 7 7 ARG N N 15 116.877 0.132 . 1 . . . . . 407 ARG N . 51701 1 31 . 1 . 1 8 8 ASN H H 1 7.918 0.004 . 1 . . . . . 408 ASN H . 51701 1 32 . 1 . 1 8 8 ASN C C 13 174.721 0.000 . 1 . . . . . 408 ASN C . 51701 1 33 . 1 . 1 8 8 ASN CA C 13 52.021 0.000 . 1 . . . . . 408 ASN CA . 51701 1 34 . 1 . 1 8 8 ASN CB C 13 40.785 0.000 . 1 . . . . . 408 ASN CB . 51701 1 35 . 1 . 1 8 8 ASN N N 15 116.344 0.056 . 1 . . . . . 408 ASN N . 51701 1 36 . 1 . 1 9 9 LEU H H 1 9.510 0.021 . 1 . . . . . 409 LEU H . 51701 1 37 . 1 . 1 9 9 LEU C C 13 174.722 0.000 . 1 . . . . . 409 LEU C . 51701 1 38 . 1 . 1 9 9 LEU CA C 13 53.054 0.000 . 1 . . . . . 409 LEU CA . 51701 1 39 . 1 . 1 9 9 LEU CB C 13 44.702 0.000 . 1 . . . . . 409 LEU CB . 51701 1 40 . 1 . 1 9 9 LEU N N 15 123.557 0.242 . 1 . . . . . 409 LEU N . 51701 1 41 . 1 . 1 10 10 TRP H H 1 9.287 0.004 . 1 . . . . . 410 TRP H . 51701 1 42 . 1 . 1 10 10 TRP HE1 H 1 9.677 0.011 . 1 . . . . . 410 TRP HE1 . 51701 1 43 . 1 . 1 10 10 TRP C C 13 175.657 0.000 . 1 . . . . . 410 TRP C . 51701 1 44 . 1 . 1 10 10 TRP CA C 13 55.440 0.000 . 1 . . . . . 410 TRP CA . 51701 1 45 . 1 . 1 10 10 TRP CB C 13 31.892 0.000 . 1 . . . . . 410 TRP CB . 51701 1 46 . 1 . 1 10 10 TRP N N 15 123.015 0.200 . 1 . . . . . 410 TRP N . 51701 1 47 . 1 . 1 10 10 TRP NE1 N 15 128.437 0.017 . 1 . . . . . 410 TRP NE1 . 51701 1 48 . 1 . 1 11 11 VAL H H 1 9.221 0.028 . 1 . . . . . 411 VAL H . 51701 1 49 . 1 . 1 11 11 VAL C C 13 175.081 0.000 . 1 . . . . . 411 VAL C . 51701 1 50 . 1 . 1 11 11 VAL CA C 13 60.003 0.000 . 1 . . . . . 411 VAL CA . 51701 1 51 . 1 . 1 11 11 VAL CB C 13 33.972 0.000 . 1 . . . . . 411 VAL CB . 51701 1 52 . 1 . 1 11 11 VAL N N 15 128.374 0.404 . 1 . . . . . 411 VAL N . 51701 1 53 . 1 . 1 12 12 SER H H 1 9.092 0.056 . 1 . . . . . 412 SER H . 51701 1 54 . 1 . 1 12 12 SER C C 13 173.601 0.000 . 1 . . . . . 412 SER C . 51701 1 55 . 1 . 1 12 12 SER CA C 13 57.000 0.000 . 1 . . . . . 412 SER CA . 51701 1 56 . 1 . 1 12 12 SER CB C 13 65.609 0.000 . 1 . . . . . 412 SER CB . 51701 1 57 . 1 . 1 12 12 SER N N 15 120.534 0.209 . 1 . . . . . 412 SER N . 51701 1 58 . 1 . 1 13 13 GLY H H 1 8.785 0.034 . 1 . . . . . 413 GLY H . 51701 1 59 . 1 . 1 13 13 GLY C C 13 174.316 0.000 . 1 . . . . . 413 GLY C . 51701 1 60 . 1 . 1 13 13 GLY CA C 13 45.255 0.000 . 1 . . . . . 413 GLY CA . 51701 1 61 . 1 . 1 13 13 GLY N N 15 108.524 0.058 . 1 . . . . . 413 GLY N . 51701 1 62 . 1 . 1 14 14 LEU H H 1 6.769 0.017 . 1 . . . . . 414 LEU H . 51701 1 63 . 1 . 1 14 14 LEU C C 13 177.684 0.000 . 1 . . . . . 414 LEU C . 51701 1 64 . 1 . 1 14 14 LEU CA C 13 54.164 0.000 . 1 . . . . . 414 LEU CA . 51701 1 65 . 1 . 1 14 14 LEU CB C 13 42.727 0.000 . 1 . . . . . 414 LEU CB . 51701 1 66 . 1 . 1 14 14 LEU N N 15 114.837 0.200 . 1 . . . . . 414 LEU N . 51701 1 67 . 1 . 1 15 15 SER H H 1 8.832 0.077 . 1 . . . . . 415 SER H . 51701 1 68 . 1 . 1 15 15 SER C C 13 176.637 0.000 . 1 . . . . . 415 SER C . 51701 1 69 . 1 . 1 15 15 SER CA C 13 57.448 0.000 . 1 . . . . . 415 SER CA . 51701 1 70 . 1 . 1 15 15 SER CB C 13 64.090 0.000 . 1 . . . . . 415 SER CB . 51701 1 71 . 1 . 1 15 15 SER N N 15 115.004 0.100 . 1 . . . . . 415 SER N . 51701 1 72 . 1 . 1 16 16 SER H H 1 8.980 0.034 . 1 . . . . . 416 SER H . 51701 1 73 . 1 . 1 16 16 SER C C 13 174.783 0.000 . 1 . . . . . 416 SER C . 51701 1 74 . 1 . 1 16 16 SER CA C 13 61.005 0.000 . 1 . . . . . 416 SER CA . 51701 1 75 . 1 . 1 16 16 SER CB C 13 62.970 0.000 . 1 . . . . . 416 SER CB . 51701 1 76 . 1 . 1 16 16 SER N N 15 120.880 0.143 . 1 . . . . . 416 SER N . 51701 1 77 . 1 . 1 17 17 THR H H 1 7.627 0.073 . 1 . . . . . 417 THR H . 51701 1 78 . 1 . 1 17 17 THR C C 13 174.908 0.000 . 1 . . . . . 417 THR C . 51701 1 79 . 1 . 1 17 17 THR CA C 13 61.704 0.000 . 1 . . . . . 417 THR CA . 51701 1 80 . 1 . 1 17 17 THR CB C 13 68.901 0.000 . 1 . . . . . 417 THR CB . 51701 1 81 . 1 . 1 17 17 THR N N 15 110.342 0.440 . 1 . . . . . 417 THR N . 51701 1 82 . 1 . 1 18 18 THR H H 1 7.415 0.014 . 1 . . . . . 418 THR H . 51701 1 83 . 1 . 1 18 18 THR C C 13 172.955 0.000 . 1 . . . . . 418 THR C . 51701 1 84 . 1 . 1 18 18 THR CA C 13 65.196 0.000 . 1 . . . . . 418 THR CA . 51701 1 85 . 1 . 1 18 18 THR CB C 13 68.902 0.000 . 1 . . . . . 418 THR CB . 51701 1 86 . 1 . 1 18 18 THR N N 15 120.366 0.122 . 1 . . . . . 418 THR N . 51701 1 87 . 1 . 1 19 19 ARG H H 1 9.105 0.066 . 1 . . . . . 419 ARG H . 51701 1 88 . 1 . 1 19 19 ARG C C 13 178.032 0.000 . 1 . . . . . 419 ARG C . 51701 1 89 . 1 . 1 19 19 ARG CA C 13 53.779 0.000 . 1 . . . . . 419 ARG CA . 51701 1 90 . 1 . 1 19 19 ARG CB C 13 32.801 0.000 . 1 . . . . . 419 ARG CB . 51701 1 91 . 1 . 1 19 19 ARG N N 15 126.053 0.113 . 1 . . . . . 419 ARG N . 51701 1 92 . 1 . 1 20 20 ALA H H 1 9.324 0.015 . 1 . . . . . 420 ALA H . 51701 1 93 . 1 . 1 20 20 ALA C C 13 179.981 0.000 . 1 . . . . . 420 ALA C . 51701 1 94 . 1 . 1 20 20 ALA CA C 13 56.594 0.000 . 1 . . . . . 420 ALA CA . 51701 1 95 . 1 . 1 20 20 ALA CB C 13 17.669 0.000 . 1 . . . . . 420 ALA CB . 51701 1 96 . 1 . 1 20 20 ALA N N 15 125.987 0.063 . 1 . . . . . 420 ALA N . 51701 1 97 . 1 . 1 21 21 THR H H 1 8.083 0.023 . 1 . . . . . 421 THR H . 51701 1 98 . 1 . 1 21 21 THR C C 13 176.005 0.000 . 1 . . . . . 421 THR C . 51701 1 99 . 1 . 1 21 21 THR CA C 13 65.339 0.000 . 1 . . . . . 421 THR CA . 51701 1 100 . 1 . 1 21 21 THR CB C 13 68.463 0.000 . 1 . . . . . 421 THR CB . 51701 1 101 . 1 . 1 21 21 THR N N 15 109.355 0.140 . 1 . . . . . 421 THR N . 51701 1 102 . 1 . 1 22 22 ASP H H 1 7.115 0.016 . 1 . . . . . 422 ASP H . 51701 1 103 . 1 . 1 22 22 ASP C C 13 179.395 0.000 . 1 . . . . . 422 ASP C . 51701 1 104 . 1 . 1 22 22 ASP CA C 13 57.377 0.000 . 1 . . . . . 422 ASP CA . 51701 1 105 . 1 . 1 22 22 ASP CB C 13 41.321 0.000 . 1 . . . . . 422 ASP CB . 51701 1 106 . 1 . 1 22 22 ASP N N 15 120.024 0.112 . 1 . . . . . 422 ASP N . 51701 1 107 . 1 . 1 23 23 LEU H H 1 7.206 0.015 . 1 . . . . . 423 LEU H . 51701 1 108 . 1 . 1 23 23 LEU C C 13 178.187 0.006 . 1 . . . . . 423 LEU C . 51701 1 109 . 1 . 1 23 23 LEU CA C 13 57.266 0.000 . 1 . . . . . 423 LEU CA . 51701 1 110 . 1 . 1 23 23 LEU CB C 13 41.254 0.000 . 1 . . . . . 423 LEU CB . 51701 1 111 . 1 . 1 23 23 LEU N N 15 117.419 0.076 . 1 . . . . . 423 LEU N . 51701 1 112 . 1 . 1 24 24 LYS H H 1 8.382 0.022 . 1 . . . . . 424 LYS H . 51701 1 113 . 1 . 1 24 24 LYS C C 13 178.865 0.000 . 1 . . . . . 424 LYS C . 51701 1 114 . 1 . 1 24 24 LYS CA C 13 60.739 0.000 . 1 . . . . . 424 LYS CA . 51701 1 115 . 1 . 1 24 24 LYS CB C 13 31.876 0.000 . 1 . . . . . 424 LYS CB . 51701 1 116 . 1 . 1 24 24 LYS N N 15 119.460 0.130 . 1 . . . . . 424 LYS N . 51701 1 117 . 1 . 1 25 25 ASN H H 1 8.238 0.013 . 1 . . . . . 425 ASN H . 51701 1 118 . 1 . 1 25 25 ASN HD21 H 1 6.881 0.000 . 1 . . . . . 425 ASN HD21 . 51701 1 119 . 1 . 1 25 25 ASN HD22 H 1 7.671 0.002 . 1 . . . . . 425 ASN HD22 . 51701 1 120 . 1 . 1 25 25 ASN C C 13 176.890 0.000 . 1 . . . . . 425 ASN C . 51701 1 121 . 1 . 1 25 25 ASN CA C 13 56.180 0.000 . 1 . . . . . 425 ASN CA . 51701 1 122 . 1 . 1 25 25 ASN CB C 13 38.021 0.000 . 1 . . . . . 425 ASN CB . 51701 1 123 . 1 . 1 25 25 ASN N N 15 117.583 0.094 . 1 . . . . . 425 ASN N . 51701 1 124 . 1 . 1 25 25 ASN ND2 N 15 112.144 0.190 . 1 . . . . . 425 ASN ND2 . 51701 1 125 . 1 . 1 26 26 LEU H H 1 7.574 0.028 . 1 . . . . . 426 LEU H . 51701 1 126 . 1 . 1 26 26 LEU C C 13 177.846 0.000 . 1 . . . . . 426 LEU C . 51701 1 127 . 1 . 1 26 26 LEU CA C 13 57.916 0.000 . 1 . . . . . 426 LEU CA . 51701 1 128 . 1 . 1 26 26 LEU CB C 13 43.385 0.000 . 1 . . . . . 426 LEU CB . 51701 1 129 . 1 . 1 26 26 LEU N N 15 120.541 0.103 . 1 . . . . . 426 LEU N . 51701 1 130 . 1 . 1 27 27 PHE H H 1 8.413 0.065 . 1 . . . . . 427 PHE H . 51701 1 131 . 1 . 1 27 27 PHE C C 13 177.313 0.000 . 1 . . . . . 427 PHE C . 51701 1 132 . 1 . 1 27 27 PHE CA C 13 61.365 0.000 . 1 . . . . . 427 PHE CA . 51701 1 133 . 1 . 1 27 27 PHE CB C 13 38.320 0.000 . 1 . . . . . 427 PHE CB . 51701 1 134 . 1 . 1 27 27 PHE N N 15 114.902 0.232 . 1 . . . . . 427 PHE N . 51701 1 135 . 1 . 1 28 28 SER H H 1 7.862 0.016 . 1 . . . . . 428 SER H . 51701 1 136 . 1 . 1 28 28 SER C C 13 174.602 0.000 . 1 . . . . . 428 SER C . 51701 1 137 . 1 . 1 28 28 SER CA C 13 60.869 0.000 . 1 . . . . . 428 SER CA . 51701 1 138 . 1 . 1 28 28 SER CB C 13 63.514 0.000 . 1 . . . . . 428 SER CB . 51701 1 139 . 1 . 1 28 28 SER N N 15 113.750 0.066 . 1 . . . . . 428 SER N . 51701 1 140 . 1 . 1 29 29 LYS H H 1 6.926 0.013 . 1 . . . . . 429 LYS H . 51701 1 141 . 1 . 1 29 29 LYS C C 13 176.960 0.000 . 1 . . . . . 429 LYS C . 51701 1 142 . 1 . 1 29 29 LYS CA C 13 58.257 0.000 . 1 . . . . . 429 LYS CA . 51701 1 143 . 1 . 1 29 29 LYS CB C 13 32.275 0.000 . 1 . . . . . 429 LYS CB . 51701 1 144 . 1 . 1 29 29 LYS N N 15 119.561 0.077 . 1 . . . . . 429 LYS N . 51701 1 145 . 1 . 1 30 30 TYR H H 1 7.272 0.010 . 1 . . . . . 430 TYR H . 51701 1 146 . 1 . 1 30 30 TYR C C 13 173.909 0.000 . 1 . . . . . 430 TYR C . 51701 1 147 . 1 . 1 30 30 TYR CA C 13 57.643 0.000 . 1 . . . . . 430 TYR CA . 51701 1 148 . 1 . 1 30 30 TYR CB C 13 40.499 0.000 . 1 . . . . . 430 TYR CB . 51701 1 149 . 1 . 1 30 30 TYR N N 15 113.702 0.051 . 1 . . . . . 430 TYR N . 51701 1 150 . 1 . 1 31 31 GLY H H 1 7.147 0.007 . 1 . . . . . 431 GLY H . 51701 1 151 . 1 . 1 31 31 GLY C C 13 169.973 0.000 . 1 . . . . . 431 GLY C . 51701 1 152 . 1 . 1 31 31 GLY CA C 13 45.041 0.000 . 1 . . . . . 431 GLY CA . 51701 1 153 . 1 . 1 31 31 GLY N N 15 104.966 0.041 . 1 . . . . . 431 GLY N . 51701 1 154 . 1 . 1 32 32 LYS H H 1 8.237 0.035 . 1 . . . . . 432 LYS H . 51701 1 155 . 1 . 1 32 32 LYS C C 13 174.948 0.000 . 1 . . . . . 432 LYS C . 51701 1 156 . 1 . 1 32 32 LYS CA C 13 55.481 0.000 . 1 . . . . . 432 LYS CA . 51701 1 157 . 1 . 1 32 32 LYS CB C 13 32.364 0.000 . 1 . . . . . 432 LYS CB . 51701 1 158 . 1 . 1 32 32 LYS N N 15 120.513 0.509 . 1 . . . . . 432 LYS N . 51701 1 159 . 1 . 1 33 33 VAL H H 1 8.699 0.005 . 1 . . . . . 433 VAL H . 51701 1 160 . 1 . 1 33 33 VAL C C 13 176.699 0.000 . 1 . . . . . 433 VAL C . 51701 1 161 . 1 . 1 33 33 VAL CA C 13 62.160 0.000 . 1 . . . . . 433 VAL CA . 51701 1 162 . 1 . 1 33 33 VAL CB C 13 32.150 0.000 . 1 . . . . . 433 VAL CB . 51701 1 163 . 1 . 1 33 33 VAL N N 15 128.510 0.070 . 1 . . . . . 433 VAL N . 51701 1 164 . 1 . 1 34 34 VAL H H 1 8.927 0.007 . 1 . . . . . 434 VAL H . 51701 1 165 . 1 . 1 34 34 VAL C C 13 176.673 0.000 . 1 . . . . . 434 VAL C . 51701 1 166 . 1 . 1 34 34 VAL CA C 13 63.122 0.000 . 1 . . . . . 434 VAL CA . 51701 1 167 . 1 . 1 34 34 VAL CB C 13 32.198 0.000 . 1 . . . . . 434 VAL CB . 51701 1 168 . 1 . 1 34 34 VAL N N 15 128.279 0.124 . 1 . . . . . 434 VAL N . 51701 1 169 . 1 . 1 35 35 GLY H H 1 7.523 0.011 . 1 . . . . . 435 GLY H . 51701 1 170 . 1 . 1 35 35 GLY C C 13 170.827 0.000 . 1 . . . . . 435 GLY C . 51701 1 171 . 1 . 1 35 35 GLY CA C 13 45.484 0.000 . 1 . . . . . 435 GLY CA . 51701 1 172 . 1 . 1 35 35 GLY N N 15 107.184 0.035 . 1 . . . . . 435 GLY N . 51701 1 173 . 1 . 1 36 36 ALA H H 1 8.237 0.020 . 1 . . . . . 436 ALA H . 51701 1 174 . 1 . 1 36 36 ALA C C 13 174.716 0.000 . 1 . . . . . 436 ALA C . 51701 1 175 . 1 . 1 36 36 ALA CA C 13 51.959 0.000 . 1 . . . . . 436 ALA CA . 51701 1 176 . 1 . 1 36 36 ALA CB C 13 22.092 0.000 . 1 . . . . . 436 ALA CB . 51701 1 177 . 1 . 1 36 36 ALA N N 15 122.097 0.140 . 1 . . . . . 436 ALA N . 51701 1 178 . 1 . 1 37 37 LYS H H 1 8.677 0.014 . 1 . . . . . 437 LYS H . 51701 1 179 . 1 . 1 37 37 LYS C C 13 173.907 0.000 . 1 . . . . . 437 LYS C . 51701 1 180 . 1 . 1 37 37 LYS CA C 13 55.106 0.000 . 1 . . . . . 437 LYS CA . 51701 1 181 . 1 . 1 37 37 LYS CB C 13 36.533 0.000 . 1 . . . . . 437 LYS CB . 51701 1 182 . 1 . 1 37 37 LYS N N 15 119.636 0.103 . 1 . . . . . 437 LYS N . 51701 1 183 . 1 . 1 38 38 VAL H H 1 8.587 0.005 . 1 . . . . . 438 VAL H . 51701 1 184 . 1 . 1 38 38 VAL C C 13 175.300 0.000 . 1 . . . . . 438 VAL C . 51701 1 185 . 1 . 1 38 38 VAL CA C 13 61.716 0.000 . 1 . . . . . 438 VAL CA . 51701 1 186 . 1 . 1 38 38 VAL CB C 13 33.537 0.000 . 1 . . . . . 438 VAL CB . 51701 1 187 . 1 . 1 38 38 VAL N N 15 121.373 0.079 . 1 . . . . . 438 VAL N . 51701 1 188 . 1 . 1 39 39 VAL H H 1 9.125 0.025 . 1 . . . . . 439 VAL H . 51701 1 189 . 1 . 1 39 39 VAL C C 13 174.905 0.000 . 1 . . . . . 439 VAL C . 51701 1 190 . 1 . 1 39 39 VAL CA C 13 61.621 0.000 . 1 . . . . . 439 VAL CA . 51701 1 191 . 1 . 1 39 39 VAL CB C 13 33.718 0.000 . 1 . . . . . 439 VAL CB . 51701 1 192 . 1 . 1 39 39 VAL N N 15 127.749 0.112 . 1 . . . . . 439 VAL N . 51701 1 193 . 1 . 1 40 40 THR H H 1 8.266 0.019 . 1 . . . . . 440 THR H . 51701 1 194 . 1 . 1 40 40 THR C C 13 173.719 0.000 . 1 . . . . . 440 THR C . 51701 1 195 . 1 . 1 40 40 THR CA C 13 60.882 0.000 . 1 . . . . . 440 THR CA . 51701 1 196 . 1 . 1 40 40 THR CB C 13 70.348 0.000 . 1 . . . . . 440 THR CB . 51701 1 197 . 1 . 1 40 40 THR N N 15 118.192 0.030 . 1 . . . . . 440 THR N . 51701 1 198 . 1 . 1 41 41 ASN H H 1 8.545 0.030 . 1 . . . . . 441 ASN H . 51701 1 199 . 1 . 1 41 41 ASN HD21 H 1 6.869 0.009 . 1 . . . . . 441 ASN HD21 . 51701 1 200 . 1 . 1 41 41 ASN HD22 H 1 7.586 0.000 . 1 . . . . . 441 ASN HD22 . 51701 1 201 . 1 . 1 41 41 ASN C C 13 175.079 0.000 . 1 . . . . . 441 ASN C . 51701 1 202 . 1 . 1 41 41 ASN CA C 13 52.774 0.000 . 1 . . . . . 441 ASN CA . 51701 1 203 . 1 . 1 41 41 ASN CB C 13 38.981 0.000 . 1 . . . . . 441 ASN CB . 51701 1 204 . 1 . 1 41 41 ASN N N 15 121.813 0.172 . 1 . . . . . 441 ASN N . 51701 1 205 . 1 . 1 41 41 ASN ND2 N 15 111.983 0.114 . 1 . . . . . 441 ASN ND2 . 51701 1 206 . 1 . 1 42 42 ALA H H 1 8.441 0.011 . 1 . . . . . 442 ALA H . 51701 1 207 . 1 . 1 42 42 ALA C C 13 177.843 0.000 . 1 . . . . . 442 ALA C . 51701 1 208 . 1 . 1 42 42 ALA CA C 13 53.364 0.000 . 1 . . . . . 442 ALA CA . 51701 1 209 . 1 . 1 42 42 ALA CB C 13 19.357 0.000 . 1 . . . . . 442 ALA CB . 51701 1 210 . 1 . 1 42 42 ALA N N 15 124.961 0.064 . 1 . . . . . 442 ALA N . 51701 1 211 . 1 . 1 43 43 ARG H H 1 8.218 0.026 . 1 . . . . . 443 ARG H . 51701 1 212 . 1 . 1 43 43 ARG C C 13 176.174 0.000 . 1 . . . . . 443 ARG C . 51701 1 213 . 1 . 1 43 43 ARG CA C 13 56.364 0.000 . 1 . . . . . 443 ARG CA . 51701 1 214 . 1 . 1 43 43 ARG CB C 13 30.070 0.000 . 1 . . . . . 443 ARG CB . 51701 1 215 . 1 . 1 43 43 ARG N N 15 116.692 0.192 . 1 . . . . . 443 ARG N . 51701 1 216 . 1 . 1 44 44 SER H H 1 7.479 0.004 . 1 . . . . . 444 SER H . 51701 1 217 . 1 . 1 44 44 SER C C 13 172.370 0.000 . 1 . . . . . 444 SER C . 51701 1 218 . 1 . 1 44 44 SER CA C 13 55.864 0.000 . 1 . . . . . 444 SER CA . 51701 1 219 . 1 . 1 44 44 SER CB C 13 63.739 0.000 . 1 . . . . . 444 SER CB . 51701 1 220 . 1 . 1 44 44 SER N N 15 114.918 0.060 . 1 . . . . . 444 SER N . 51701 1 221 . 1 . 1 45 45 PRO C C 13 177.898 0.000 . 1 . . . . . 445 PRO C . 51701 1 222 . 1 . 1 45 45 PRO CA C 13 64.131 0.000 . 1 . . . . . 445 PRO CA . 51701 1 223 . 1 . 1 45 45 PRO CB C 13 31.706 0.000 . 1 . . . . . 445 PRO CB . 51701 1 224 . 1 . 1 46 46 GLY H H 1 8.557 0.023 . 1 . . . . . 446 GLY H . 51701 1 225 . 1 . 1 46 46 GLY C C 13 174.076 0.000 . 1 . . . . . 446 GLY C . 51701 1 226 . 1 . 1 46 46 GLY CA C 13 45.358 0.000 . 1 . . . . . 446 GLY CA . 51701 1 227 . 1 . 1 46 46 GLY N N 15 110.304 0.099 . 1 . . . . . 446 GLY N . 51701 1 228 . 1 . 1 47 47 ALA H H 1 7.801 0.027 . 1 . . . . . 447 ALA H . 51701 1 229 . 1 . 1 47 47 ALA C C 13 177.362 0.000 . 1 . . . . . 447 ALA C . 51701 1 230 . 1 . 1 47 47 ALA CA C 13 52.520 0.000 . 1 . . . . . 447 ALA CA . 51701 1 231 . 1 . 1 47 47 ALA CB C 13 19.359 0.000 . 1 . . . . . 447 ALA CB . 51701 1 232 . 1 . 1 47 47 ALA N N 15 123.499 0.122 . 1 . . . . . 447 ALA N . 51701 1 233 . 1 . 1 48 48 ARG H H 1 8.222 0.008 . 1 . . . . . 448 ARG H . 51701 1 234 . 1 . 1 48 48 ARG C C 13 175.824 0.000 . 1 . . . . . 448 ARG C . 51701 1 235 . 1 . 1 48 48 ARG CA C 13 56.280 0.000 . 1 . . . . . 448 ARG CA . 51701 1 236 . 1 . 1 48 48 ARG CB C 13 31.238 0.000 . 1 . . . . . 448 ARG CB . 51701 1 237 . 1 . 1 48 48 ARG N N 15 119.765 0.083 . 1 . . . . . 448 ARG N . 51701 1 238 . 1 . 1 49 49 CYS H H 1 8.297 0.020 . 1 . . . . . 449 CYS H . 51701 1 239 . 1 . 1 49 49 CYS C C 13 172.928 0.000 . 1 . . . . . 449 CYS C . 51701 1 240 . 1 . 1 49 49 CYS CA C 13 57.617 0.000 . 1 . . . . . 449 CYS CA . 51701 1 241 . 1 . 1 49 49 CYS CB C 13 29.260 0.000 . 1 . . . . . 449 CYS CB . 51701 1 242 . 1 . 1 49 49 CYS N N 15 120.125 0.197 . 1 . . . . . 449 CYS N . 51701 1 243 . 1 . 1 50 50 TYR H H 1 8.493 0.096 . 1 . . . . . 450 TYR H . 51701 1 244 . 1 . 1 50 50 TYR C C 13 174.025 0.000 . 1 . . . . . 450 TYR C . 51701 1 245 . 1 . 1 50 50 TYR CA C 13 56.051 0.000 . 1 . . . . . 450 TYR CA . 51701 1 246 . 1 . 1 50 50 TYR CB C 13 41.748 0.000 . 1 . . . . . 450 TYR CB . 51701 1 247 . 1 . 1 50 50 TYR N N 15 121.235 0.250 . 1 . . . . . 450 TYR N . 51701 1 248 . 1 . 1 51 51 GLY H H 1 9.489 0.054 . 1 . . . . . 451 GLY H . 51701 1 249 . 1 . 1 51 51 GLY C C 13 170.390 0.000 . 1 . . . . . 451 GLY C . 51701 1 250 . 1 . 1 51 51 GLY CA C 13 44.033 0.000 . 1 . . . . . 451 GLY CA . 51701 1 251 . 1 . 1 51 51 GLY N N 15 107.198 0.147 . 1 . . . . . 451 GLY N . 51701 1 252 . 1 . 1 52 52 PHE H H 1 8.855 0.061 . 1 . . . . . 452 PHE H . 51701 1 253 . 1 . 1 52 52 PHE C C 13 174.931 0.000 . 1 . . . . . 452 PHE C . 51701 1 254 . 1 . 1 52 52 PHE CA C 13 56.649 0.000 . 1 . . . . . 452 PHE CA . 51701 1 255 . 1 . 1 52 52 PHE CB C 13 42.200 0.000 . 1 . . . . . 452 PHE CB . 51701 1 256 . 1 . 1 52 52 PHE N N 15 122.819 0.293 . 1 . . . . . 452 PHE N . 51701 1 257 . 1 . 1 53 53 VAL H H 1 8.509 0.017 . 1 . . . . . 453 VAL H . 51701 1 258 . 1 . 1 53 53 VAL C C 13 173.431 0.000 . 1 . . . . . 453 VAL C . 51701 1 259 . 1 . 1 53 53 VAL CA C 13 60.660 0.000 . 1 . . . . . 453 VAL CA . 51701 1 260 . 1 . 1 53 53 VAL CB C 13 36.000 0.000 . 1 . . . . . 453 VAL CB . 51701 1 261 . 1 . 1 53 53 VAL N N 15 126.970 0.490 . 1 . . . . . 453 VAL N . 51701 1 262 . 1 . 1 54 54 THR H H 1 8.745 0.010 . 1 . . . . . 454 THR H . 51701 1 263 . 1 . 1 54 54 THR C C 13 174.292 0.000 . 1 . . . . . 454 THR C . 51701 1 264 . 1 . 1 54 54 THR CA C 13 61.654 0.000 . 1 . . . . . 454 THR CA . 51701 1 265 . 1 . 1 54 54 THR CB C 13 71.364 0.000 . 1 . . . . . 454 THR CB . 51701 1 266 . 1 . 1 54 54 THR N N 15 124.550 0.029 . 1 . . . . . 454 THR N . 51701 1 267 . 1 . 1 55 55 MET H H 1 8.468 0.027 . 1 . . . . . 455 MET H . 51701 1 268 . 1 . 1 55 55 MET C C 13 177.278 0.000 . 1 . . . . . 455 MET C . 51701 1 269 . 1 . 1 55 55 MET CA C 13 51.828 0.000 . 1 . . . . . 455 MET CA . 51701 1 270 . 1 . 1 55 55 MET CB C 13 30.935 0.000 . 1 . . . . . 455 MET CB . 51701 1 271 . 1 . 1 55 55 MET N N 15 124.230 0.113 . 1 . . . . . 455 MET N . 51701 1 272 . 1 . 1 56 56 SER H H 1 8.698 0.004 . 1 . . . . . 456 SER H . 51701 1 273 . 1 . 1 56 56 SER C C 13 175.233 0.000 . 1 . . . . . 456 SER C . 51701 1 274 . 1 . 1 56 56 SER CA C 13 62.067 0.000 . 1 . . . . . 456 SER CA . 51701 1 275 . 1 . 1 56 56 SER CB C 13 63.209 0.000 . 1 . . . . . 456 SER CB . 51701 1 276 . 1 . 1 56 56 SER N N 15 115.808 0.075 . 1 . . . . . 456 SER N . 51701 1 277 . 1 . 1 57 57 THR H H 1 7.606 0.006 . 1 . . . . . 457 THR H . 51701 1 278 . 1 . 1 57 57 THR C C 13 174.686 0.000 . 1 . . . . . 457 THR C . 51701 1 279 . 1 . 1 57 57 THR CA C 13 59.167 0.000 . 1 . . . . . 457 THR CA . 51701 1 280 . 1 . 1 57 57 THR CB C 13 73.213 0.000 . 1 . . . . . 457 THR CB . 51701 1 281 . 1 . 1 57 57 THR N N 15 108.864 0.073 . 1 . . . . . 457 THR N . 51701 1 282 . 1 . 1 58 58 SER H H 1 9.120 0.012 . 1 . . . . . 458 SER H . 51701 1 283 . 1 . 1 58 58 SER C C 13 177.345 0.000 . 1 . . . . . 458 SER C . 51701 1 284 . 1 . 1 58 58 SER CA C 13 60.594 0.000 . 1 . . . . . 458 SER CA . 51701 1 285 . 1 . 1 58 58 SER CB C 13 62.511 0.000 . 1 . . . . . 458 SER CB . 51701 1 286 . 1 . 1 58 58 SER N N 15 117.724 0.103 . 1 . . . . . 458 SER N . 51701 1 287 . 1 . 1 59 59 ASP H H 1 8.328 0.005 . 1 . . . . . 459 ASP H . 51701 1 288 . 1 . 1 59 59 ASP C C 13 179.172 0.000 . 1 . . . . . 459 ASP C . 51701 1 289 . 1 . 1 59 59 ASP CA C 13 57.503 0.000 . 1 . . . . . 459 ASP CA . 51701 1 290 . 1 . 1 59 59 ASP CB C 13 40.625 0.000 . 1 . . . . . 459 ASP CB . 51701 1 291 . 1 . 1 59 59 ASP N N 15 122.095 0.114 . 1 . . . . . 459 ASP N . 51701 1 292 . 1 . 1 60 60 GLU H H 1 7.944 0.011 . 1 . . . . . 460 GLU H . 51701 1 293 . 1 . 1 60 60 GLU C C 13 179.240 0.000 . 1 . . . . . 460 GLU C . 51701 1 294 . 1 . 1 60 60 GLU CA C 13 59.357 0.000 . 1 . . . . . 460 GLU CA . 51701 1 295 . 1 . 1 60 60 GLU CB C 13 30.613 0.015 . 1 . . . . . 460 GLU CB . 51701 1 296 . 1 . 1 60 60 GLU N N 15 120.017 0.099 . 1 . . . . . 460 GLU N . 51701 1 297 . 1 . 1 61 61 ALA H H 1 7.554 0.008 . 1 . . . . . 461 ALA H . 51701 1 298 . 1 . 1 61 61 ALA C C 13 178.966 0.000 . 1 . . . . . 461 ALA C . 51701 1 299 . 1 . 1 61 61 ALA CA C 13 56.460 0.000 . 1 . . . . . 461 ALA CA . 51701 1 300 . 1 . 1 61 61 ALA CB C 13 17.701 0.000 . 1 . . . . . 461 ALA CB . 51701 1 301 . 1 . 1 61 61 ALA N N 15 121.490 0.077 . 1 . . . . . 461 ALA N . 51701 1 302 . 1 . 1 62 62 THR H H 1 8.468 0.010 . 1 . . . . . 462 THR H . 51701 1 303 . 1 . 1 62 62 THR C C 13 176.397 0.000 . 1 . . . . . 462 THR C . 51701 1 304 . 1 . 1 62 62 THR CA C 13 67.138 0.000 . 1 . . . . . 462 THR CA . 51701 1 305 . 1 . 1 62 62 THR CB C 13 68.658 0.000 . 1 . . . . . 462 THR CB . 51701 1 306 . 1 . 1 62 62 THR N N 15 115.968 0.106 . 1 . . . . . 462 THR N . 51701 1 307 . 1 . 1 63 63 LYS H H 1 8.052 0.020 . 1 . . . . . 463 LYS H . 51701 1 308 . 1 . 1 63 63 LYS C C 13 179.406 0.000 . 1 . . . . . 463 LYS C . 51701 1 309 . 1 . 1 63 63 LYS CA C 13 59.980 0.000 . 1 . . . . . 463 LYS CA . 51701 1 310 . 1 . 1 63 63 LYS CB C 13 32.576 0.000 . 1 . . . . . 463 LYS CB . 51701 1 311 . 1 . 1 63 63 LYS N N 15 123.096 0.194 . 1 . . . . . 463 LYS N . 51701 1 312 . 1 . 1 64 64 CYS H H 1 8.133 0.005 . 1 . . . . . 464 CYS H . 51701 1 313 . 1 . 1 64 64 CYS C C 13 176.808 0.000 . 1 . . . . . 464 CYS C . 51701 1 314 . 1 . 1 64 64 CYS CA C 13 64.702 0.000 . 1 . . . . . 464 CYS CA . 51701 1 315 . 1 . 1 64 64 CYS CB C 13 27.357 0.000 . 1 . . . . . 464 CYS CB . 51701 1 316 . 1 . 1 64 64 CYS N N 15 117.521 0.117 . 1 . . . . . 464 CYS N . 51701 1 317 . 1 . 1 65 65 ILE H H 1 7.711 0.015 . 1 . . . . . 465 ILE H . 51701 1 318 . 1 . 1 65 65 ILE C C 13 177.978 0.000 . 1 . . . . . 465 ILE C . 51701 1 319 . 1 . 1 65 65 ILE CA C 13 66.307 0.000 . 1 . . . . . 465 ILE CA . 51701 1 320 . 1 . 1 65 65 ILE CB C 13 38.144 0.000 . 1 . . . . . 465 ILE CB . 51701 1 321 . 1 . 1 65 65 ILE N N 15 120.122 0.036 . 1 . . . . . 465 ILE N . 51701 1 322 . 1 . 1 66 66 SER H H 1 7.891 0.033 . 1 . . . . . 466 SER H . 51701 1 323 . 1 . 1 66 66 SER C C 13 175.901 0.000 . 1 . . . . . 466 SER C . 51701 1 324 . 1 . 1 66 66 SER CA C 13 61.272 0.000 . 1 . . . . . 466 SER CA . 51701 1 325 . 1 . 1 66 66 SER CB C 13 62.920 0.000 . 1 . . . . . 466 SER CB . 51701 1 326 . 1 . 1 66 66 SER N N 15 112.435 0.054 . 1 . . . . . 466 SER N . 51701 1 327 . 1 . 1 67 67 HIS H H 1 7.334 0.011 . 1 . . . . . 467 HIS H . 51701 1 328 . 1 . 1 67 67 HIS C C 13 175.416 0.000 . 1 . . . . . 467 HIS C . 51701 1 329 . 1 . 1 67 67 HIS CA C 13 57.555 0.000 . 1 . . . . . 467 HIS CA . 51701 1 330 . 1 . 1 67 67 HIS CB C 13 29.923 0.000 . 1 . . . . . 467 HIS CB . 51701 1 331 . 1 . 1 67 67 HIS N N 15 112.952 0.187 . 1 . . . . . 467 HIS N . 51701 1 332 . 1 . 1 68 68 LEU H H 1 8.091 0.005 . 1 . . . . . 468 LEU H . 51701 1 333 . 1 . 1 68 68 LEU C C 13 177.741 0.000 . 1 . . . . . 468 LEU C . 51701 1 334 . 1 . 1 68 68 LEU CA C 13 54.574 0.000 . 1 . . . . . 468 LEU CA . 51701 1 335 . 1 . 1 68 68 LEU CB C 13 43.836 0.000 . 1 . . . . . 468 LEU CB . 51701 1 336 . 1 . 1 68 68 LEU N N 15 116.140 0.150 . 1 . . . . . 468 LEU N . 51701 1 337 . 1 . 1 69 69 HIS C C 13 175.507 0.000 . 1 . . . . . 469 HIS C . 51701 1 338 . 1 . 1 69 69 HIS CA C 13 56.134 0.000 . 1 . . . . . 469 HIS CA . 51701 1 339 . 1 . 1 69 69 HIS CB C 13 33.172 0.000 . 1 . . . . . 469 HIS CB . 51701 1 340 . 1 . 1 70 70 ARG H H 1 7.948 0.024 . 1 . . . . . 470 ARG H . 51701 1 341 . 1 . 1 70 70 ARG C C 13 176.101 0.000 . 1 . . . . . 470 ARG C . 51701 1 342 . 1 . 1 70 70 ARG CA C 13 59.350 0.000 . 1 . . . . . 470 ARG CA . 51701 1 343 . 1 . 1 70 70 ARG CB C 13 30.774 0.000 . 1 . . . . . 470 ARG CB . 51701 1 344 . 1 . 1 70 70 ARG N N 15 120.318 0.407 . 1 . . . . . 470 ARG N . 51701 1 345 . 1 . 1 71 71 THR C C 13 172.164 0.000 . 1 . . . . . 471 THR C . 51701 1 346 . 1 . 1 71 71 THR CA C 13 60.722 0.000 . 1 . . . . . 471 THR CA . 51701 1 347 . 1 . 1 71 71 THR CB C 13 71.141 0.000 . 1 . . . . . 471 THR CB . 51701 1 348 . 1 . 1 72 72 GLU H H 1 8.152 0.013 . 1 . . . . . 472 GLU H . 51701 1 349 . 1 . 1 72 72 GLU C C 13 176.507 0.000 . 1 . . . . . 472 GLU C . 51701 1 350 . 1 . 1 72 72 GLU CA C 13 55.697 0.000 . 1 . . . . . 472 GLU CA . 51701 1 351 . 1 . 1 72 72 GLU CB C 13 31.631 0.000 . 1 . . . . . 472 GLU CB . 51701 1 352 . 1 . 1 72 72 GLU N N 15 119.017 0.182 . 1 . . . . . 472 GLU N . 51701 1 353 . 1 . 1 73 73 LEU H H 1 9.089 0.023 . 1 . . . . . 473 LEU H . 51701 1 354 . 1 . 1 73 73 LEU C C 13 176.232 0.000 . 1 . . . . . 473 LEU C . 51701 1 355 . 1 . 1 73 73 LEU CA C 13 54.547 0.000 . 1 . . . . . 473 LEU CA . 51701 1 356 . 1 . 1 73 73 LEU CB C 13 44.378 0.000 . 1 . . . . . 473 LEU CB . 51701 1 357 . 1 . 1 73 73 LEU N N 15 126.151 0.182 . 1 . . . . . 473 LEU N . 51701 1 358 . 1 . 1 74 74 HIS H H 1 9.650 0.015 . 1 . . . . . 474 HIS H . 51701 1 359 . 1 . 1 74 74 HIS C C 13 175.259 0.000 . 1 . . . . . 474 HIS C . 51701 1 360 . 1 . 1 74 74 HIS CA C 13 56.145 0.000 . 1 . . . . . 474 HIS CA . 51701 1 361 . 1 . 1 74 74 HIS CB C 13 27.801 0.000 . 1 . . . . . 474 HIS CB . 51701 1 362 . 1 . 1 74 74 HIS N N 15 127.261 0.219 . 1 . . . . . 474 HIS N . 51701 1 363 . 1 . 1 75 75 GLY H H 1 8.808 0.007 . 1 . . . . . 475 GLY H . 51701 1 364 . 1 . 1 75 75 GLY C C 13 173.627 0.000 . 1 . . . . . 475 GLY C . 51701 1 365 . 1 . 1 75 75 GLY CA C 13 45.578 0.000 . 1 . . . . . 475 GLY CA . 51701 1 366 . 1 . 1 75 75 GLY N N 15 103.344 0.087 . 1 . . . . . 475 GLY N . 51701 1 367 . 1 . 1 76 76 ARG H H 1 7.440 0.011 . 1 . . . . . 476 ARG H . 51701 1 368 . 1 . 1 76 76 ARG C C 13 174.530 0.000 . 1 . . . . . 476 ARG C . 51701 1 369 . 1 . 1 76 76 ARG CA C 13 53.220 0.000 . 1 . . . . . 476 ARG CA . 51701 1 370 . 1 . 1 76 76 ARG CB C 13 32.595 0.000 . 1 . . . . . 476 ARG CB . 51701 1 371 . 1 . 1 76 76 ARG N N 15 119.057 0.126 . 1 . . . . . 476 ARG N . 51701 1 372 . 1 . 1 77 77 MET H H 1 8.441 0.017 . 1 . . . . . 477 MET H . 51701 1 373 . 1 . 1 77 77 MET C C 13 176.466 0.000 . 1 . . . . . 477 MET C . 51701 1 374 . 1 . 1 77 77 MET CA C 13 54.876 0.000 . 1 . . . . . 477 MET CA . 51701 1 375 . 1 . 1 77 77 MET CB C 13 32.147 0.000 . 1 . . . . . 477 MET CB . 51701 1 376 . 1 . 1 77 77 MET N N 15 121.578 0.181 . 1 . . . . . 477 MET N . 51701 1 377 . 1 . 1 78 78 ILE H H 1 8.839 0.010 . 1 . . . . . 478 ILE H . 51701 1 378 . 1 . 1 78 78 ILE C C 13 175.610 0.000 . 1 . . . . . 478 ILE C . 51701 1 379 . 1 . 1 78 78 ILE CA C 13 60.035 0.000 . 1 . . . . . 478 ILE CA . 51701 1 380 . 1 . 1 78 78 ILE CB C 13 40.341 0.000 . 1 . . . . . 478 ILE CB . 51701 1 381 . 1 . 1 78 78 ILE N N 15 122.085 0.088 . 1 . . . . . 478 ILE N . 51701 1 382 . 1 . 1 79 79 SER H H 1 8.351 0.018 . 1 . . . . . 479 SER H . 51701 1 383 . 1 . 1 79 79 SER C C 13 173.507 0.000 . 1 . . . . . 479 SER C . 51701 1 384 . 1 . 1 79 79 SER CA C 13 60.021 0.000 . 1 . . . . . 479 SER CA . 51701 1 385 . 1 . 1 79 79 SER CB C 13 65.238 0.000 . 1 . . . . . 479 SER CB . 51701 1 386 . 1 . 1 79 79 SER N N 15 116.926 0.239 . 1 . . . . . 479 SER N . 51701 1 387 . 1 . 1 80 80 VAL C C 13 173.178 0.000 . 1 . . . . . 480 VAL C . 51701 1 388 . 1 . 1 80 80 VAL CA C 13 62.028 0.000 . 1 . . . . . 480 VAL CA . 51701 1 389 . 1 . 1 80 80 VAL CB C 13 34.499 0.000 . 1 . . . . . 480 VAL CB . 51701 1 390 . 1 . 1 81 81 GLU H H 1 8.550 0.022 . 1 . . . . . 481 GLU H . 51701 1 391 . 1 . 1 81 81 GLU C C 13 174.784 0.000 . 1 . . . . . 481 GLU C . 51701 1 392 . 1 . 1 81 81 GLU CA C 13 53.600 0.000 . 1 . . . . . 481 GLU CA . 51701 1 393 . 1 . 1 81 81 GLU CB C 13 34.704 0.000 . 1 . . . . . 481 GLU CB . 51701 1 394 . 1 . 1 81 81 GLU N N 15 122.926 0.187 . 1 . . . . . 481 GLU N . 51701 1 395 . 1 . 1 82 82 LYS H H 1 8.791 0.008 . 1 . . . . . 482 LYS H . 51701 1 396 . 1 . 1 82 82 LYS C C 13 176.673 0.000 . 1 . . . . . 482 LYS C . 51701 1 397 . 1 . 1 82 82 LYS CA C 13 57.660 0.000 . 1 . . . . . 482 LYS CA . 51701 1 398 . 1 . 1 82 82 LYS CB C 13 32.178 0.000 . 1 . . . . . 482 LYS CB . 51701 1 399 . 1 . 1 82 82 LYS N N 15 121.333 0.099 . 1 . . . . . 482 LYS N . 51701 1 400 . 1 . 1 83 83 ALA H H 1 8.116 0.030 . 1 . . . . . 483 ALA H . 51701 1 401 . 1 . 1 83 83 ALA C C 13 177.092 0.000 . 1 . . . . . 483 ALA C . 51701 1 402 . 1 . 1 83 83 ALA CA C 13 51.571 0.000 . 1 . . . . . 483 ALA CA . 51701 1 403 . 1 . 1 83 83 ALA CB C 13 19.811 0.000 . 1 . . . . . 483 ALA CB . 51701 1 404 . 1 . 1 83 83 ALA N N 15 126.268 0.089 . 1 . . . . . 483 ALA N . 51701 1 405 . 1 . 1 84 84 LYS H H 1 7.979 0.044 . 1 . . . . . 484 LYS H . 51701 1 406 . 1 . 1 84 84 LYS C C 13 175.570 0.000 . 1 . . . . . 484 LYS C . 51701 1 407 . 1 . 1 84 84 LYS CA C 13 56.755 0.000 . 1 . . . . . 484 LYS CA . 51701 1 408 . 1 . 1 84 84 LYS CB C 13 32.886 0.000 . 1 . . . . . 484 LYS CB . 51701 1 409 . 1 . 1 84 84 LYS N N 15 121.214 0.212 . 1 . . . . . 484 LYS N . 51701 1 410 . 1 . 1 85 85 ASN H H 1 7.841 0.014 . 1 . . . . . 485 ASN H . 51701 1 411 . 1 . 1 85 85 ASN HD21 H 1 6.625 0.000 . 1 . . . . . 485 ASN HD21 . 51701 1 412 . 1 . 1 85 85 ASN HD22 H 1 7.403 0.002 . 1 . . . . . 485 ASN HD22 . 51701 1 413 . 1 . 1 85 85 ASN C C 13 179.367 0.000 . 1 . . . . . 485 ASN C . 51701 1 414 . 1 . 1 85 85 ASN CA C 13 54.731 0.000 . 1 . . . . . 485 ASN CA . 51701 1 415 . 1 . 1 85 85 ASN CB C 13 40.171 0.000 . 1 . . . . . 485 ASN CB . 51701 1 416 . 1 . 1 85 85 ASN N N 15 123.357 0.042 . 1 . . . . . 485 ASN N . 51701 1 417 . 1 . 1 85 85 ASN ND2 N 15 112.564 0.158 . 1 . . . . . 485 ASN ND2 . 51701 1 stop_ save_