data_51427 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51427 _Entry.Title ; B-Myb association with DNA is mediated by its negative regulatory domain and Cdk phosphorylation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-04 _Entry.Accession_date 2022-05-04 _Entry.Last_release_date 2022-05-04 _Entry.Original_release_date 2022-05-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignments for B-Myb NRD' _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 Tilini Wijeratne . U. . 0000-0003-4534-036X 51427 2 Keelan Guiley . Z. . 0000-0002-8149-4262 51427 3 Hsiau-Wei Lee . . . 0000-0002-6060-6341 51427 4 Gerd Muller . A. . 0000-0002-4967-2487 51427 5 Seth Rubin . M. . 0000-0002-1670-4147 51427 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51427 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 51427 '15N chemical shifts' 81 51427 '1H chemical shifts' 78 51427 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-10-19 . original BMRB . 51427 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51427 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35926712 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cyclin-dependent kinase-mediated phosphorylation and the negative regulatory domain of transcription factor B-Myb modulate its DNA binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 102319 _Citation.Page_last 102319 _Citation.Year 2022 _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 Tilini Wijeratne . U. . . 51427 1 2 Keelan Guiley . Z. . . 51427 1 3 Hsiau-Wei Lee . . . . 51427 1 4 Gerd Muller . A. . . 51427 1 5 Seth Rubin . M. . . 51427 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'B-Myb, NRD, DBD, cell-cycle' 51427 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51427 _Assembly.ID 1 _Assembly.Name B-Myb _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 NRD 1 $entity_1 . . yes native no no . . . 51427 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51427 _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 ; KYSMDNTPHTPTPFKNALEK YGPLKPLPQTPHLEEDLKEV LRSEAGIELIIEDDIRPEKQ KRKPGLRRSPIKKVRKSLAL DIVDEDVKLMMST ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 509 LYS . 51427 1 2 510 TYR . 51427 1 3 511 SER . 51427 1 4 512 MET . 51427 1 5 513 ASP . 51427 1 6 514 ASN . 51427 1 7 515 THR . 51427 1 8 516 PRO . 51427 1 9 517 HIS . 51427 1 10 518 THR . 51427 1 11 519 PRO . 51427 1 12 520 THR . 51427 1 13 521 PRO . 51427 1 14 522 PHE . 51427 1 15 523 LYS . 51427 1 16 524 ASN . 51427 1 17 525 ALA . 51427 1 18 526 LEU . 51427 1 19 527 GLU . 51427 1 20 528 LYS . 51427 1 21 529 TYR . 51427 1 22 530 GLY . 51427 1 23 531 PRO . 51427 1 24 532 LEU . 51427 1 25 533 LYS . 51427 1 26 534 PRO . 51427 1 27 535 LEU . 51427 1 28 536 PRO . 51427 1 29 537 GLN . 51427 1 30 538 THR . 51427 1 31 539 PRO . 51427 1 32 540 HIS . 51427 1 33 541 LEU . 51427 1 34 542 GLU . 51427 1 35 543 GLU . 51427 1 36 544 ASP . 51427 1 37 545 LEU . 51427 1 38 546 LYS . 51427 1 39 547 GLU . 51427 1 40 548 VAL . 51427 1 41 549 LEU . 51427 1 42 550 ARG . 51427 1 43 551 SER . 51427 1 44 552 GLU . 51427 1 45 553 ALA . 51427 1 46 554 GLY . 51427 1 47 555 ILE . 51427 1 48 556 GLU . 51427 1 49 557 LEU . 51427 1 50 558 ILE . 51427 1 51 559 ILE . 51427 1 52 560 GLU . 51427 1 53 561 ASP . 51427 1 54 562 ASP . 51427 1 55 563 ILE . 51427 1 56 564 ARG . 51427 1 57 565 PRO . 51427 1 58 566 GLU . 51427 1 59 567 LYS . 51427 1 60 568 GLN . 51427 1 61 569 LYS . 51427 1 62 570 ARG . 51427 1 63 571 LYS . 51427 1 64 572 PRO . 51427 1 65 573 GLY . 51427 1 66 574 LEU . 51427 1 67 575 ARG . 51427 1 68 576 ARG . 51427 1 69 577 SER . 51427 1 70 578 PRO . 51427 1 71 579 ILE . 51427 1 72 580 LYS . 51427 1 73 581 LYS . 51427 1 74 582 VAL . 51427 1 75 583 ARG . 51427 1 76 584 LYS . 51427 1 77 585 SER . 51427 1 78 586 LEU . 51427 1 79 587 ALA . 51427 1 80 588 LEU . 51427 1 81 589 ASP . 51427 1 82 590 ILE . 51427 1 83 591 VAL . 51427 1 84 592 ASP . 51427 1 85 593 GLU . 51427 1 86 594 ASP . 51427 1 87 595 VAL . 51427 1 88 596 LYS . 51427 1 89 597 LEU . 51427 1 90 598 MET . 51427 1 91 599 MET . 51427 1 92 600 SER . 51427 1 93 601 THR . 51427 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 . LYS 1 1 51427 1 . TYR 2 2 51427 1 . SER 3 3 51427 1 . MET 4 4 51427 1 . ASP 5 5 51427 1 . ASN 6 6 51427 1 . THR 7 7 51427 1 . PRO 8 8 51427 1 . HIS 9 9 51427 1 . THR 10 10 51427 1 . PRO 11 11 51427 1 . THR 12 12 51427 1 . PRO 13 13 51427 1 . PHE 14 14 51427 1 . LYS 15 15 51427 1 . ASN 16 16 51427 1 . ALA 17 17 51427 1 . LEU 18 18 51427 1 . GLU 19 19 51427 1 . LYS 20 20 51427 1 . TYR 21 21 51427 1 . GLY 22 22 51427 1 . PRO 23 23 51427 1 . LEU 24 24 51427 1 . LYS 25 25 51427 1 . PRO 26 26 51427 1 . LEU 27 27 51427 1 . PRO 28 28 51427 1 . GLN 29 29 51427 1 . THR 30 30 51427 1 . PRO 31 31 51427 1 . HIS 32 32 51427 1 . LEU 33 33 51427 1 . GLU 34 34 51427 1 . GLU 35 35 51427 1 . ASP 36 36 51427 1 . LEU 37 37 51427 1 . LYS 38 38 51427 1 . GLU 39 39 51427 1 . VAL 40 40 51427 1 . LEU 41 41 51427 1 . ARG 42 42 51427 1 . SER 43 43 51427 1 . GLU 44 44 51427 1 . ALA 45 45 51427 1 . GLY 46 46 51427 1 . ILE 47 47 51427 1 . GLU 48 48 51427 1 . LEU 49 49 51427 1 . ILE 50 50 51427 1 . ILE 51 51 51427 1 . GLU 52 52 51427 1 . ASP 53 53 51427 1 . ASP 54 54 51427 1 . ILE 55 55 51427 1 . ARG 56 56 51427 1 . PRO 57 57 51427 1 . GLU 58 58 51427 1 . LYS 59 59 51427 1 . GLN 60 60 51427 1 . LYS 61 61 51427 1 . ARG 62 62 51427 1 . LYS 63 63 51427 1 . PRO 64 64 51427 1 . GLY 65 65 51427 1 . LEU 66 66 51427 1 . ARG 67 67 51427 1 . ARG 68 68 51427 1 . SER 69 69 51427 1 . PRO 70 70 51427 1 . ILE 71 71 51427 1 . LYS 72 72 51427 1 . LYS 73 73 51427 1 . VAL 74 74 51427 1 . ARG 75 75 51427 1 . LYS 76 76 51427 1 . SER 77 77 51427 1 . LEU 78 78 51427 1 . ALA 79 79 51427 1 . LEU 80 80 51427 1 . ASP 81 81 51427 1 . ILE 82 82 51427 1 . VAL 83 83 51427 1 . ASP 84 84 51427 1 . GLU 85 85 51427 1 . ASP 86 86 51427 1 . VAL 87 87 51427 1 . LYS 88 88 51427 1 . LEU 89 89 51427 1 . MET 90 90 51427 1 . MET 91 91 51427 1 . SER 92 92 51427 1 . THR 93 93 51427 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 51427 _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 . . . . . . . . . . . . . 51427 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 51427 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pGEX . . . 51427 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51427 _Sample.ID 1 _Sample.Name 'B-Myb, NRD' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NRD, B-Myb' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51427 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51427 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51427 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51427 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 51427 _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' 0.1 . M 51427 1 pH 8 . pH 51427 1 pressure 1 . atm 51427 1 temperature 298 . K 51427 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51427 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51427 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51427 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51427 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51427 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51427 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51427 _Software.ID 4 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51427 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51427 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz NMR' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51427 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Varian 600 MHz NMR' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51427 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51427 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51427 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51427 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51427 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51427 1 6 '3D CCONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51427 1 7 '2D CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51427 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51427 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'B-Myb, NRD' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51427 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51427 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51427 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 51427 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 13C-15N-Shifts _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' . . . 51427 1 3 '3D CBCA(CO)NH' . . . 51427 1 4 '3D HNCACB' . . . 51427 1 5 '3D HNCO' . . . 51427 1 6 '3D CCONH' . . . 51427 1 7 '2D CON' . . . 51427 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 2 $software_2 . . 51427 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 LYS C C 13 176.530 0.010 . 1 . . . . . 509 K C . 51427 1 2 . 1 . 1 1 1 LYS CA C 13 57.437 0.005 . 1 . . . . . 509 K CA . 51427 1 3 . 1 . 1 1 1 LYS CB C 13 30.147 0.017 . 1 . . . . . 509 K CB . 51427 1 4 . 1 . 1 2 2 TYR H H 1 8.425 0.002 . 1 . . . . . 510 Y H . 51427 1 5 . 1 . 1 2 2 TYR CA C 13 58.104 0.000 . 1 . . . . . 510 Y CA . 51427 1 6 . 1 . 1 2 2 TYR CB C 13 39.220 0.000 . 1 . . . . . 510 Y CB . 51427 1 7 . 1 . 1 2 2 TYR N N 15 118.918 0.044 . 1 . . . . . 510 Y N . 51427 1 8 . 1 . 1 4 4 MET C C 13 176.482 0.000 . 1 . . . . . 512 M C . 51427 1 9 . 1 . 1 4 4 MET CA C 13 57.117 0.081 . 1 . . . . . 512 M CA . 51427 1 10 . 1 . 1 4 4 MET CB C 13 30.335 0.036 . 1 . . . . . 512 M CB . 51427 1 11 . 1 . 1 5 5 ASP H H 1 8.394 0.006 . 1 . . . . . 513 D H . 51427 1 12 . 1 . 1 5 5 ASP C C 13 175.832 0.001 . 1 . . . . . 513 D C . 51427 1 13 . 1 . 1 5 5 ASP CA C 13 54.641 0.188 . 1 . . . . . 513 D CA . 51427 1 14 . 1 . 1 5 5 ASP CB C 13 41.030 0.097 . 1 . . . . . 513 D CB . 51427 1 15 . 1 . 1 5 5 ASP N N 15 120.910 0.010 . 1 . . . . . 513 D N . 51427 1 16 . 1 . 1 6 6 ASN H H 1 8.372 0.005 . 1 . . . . . 514 N H . 51427 1 17 . 1 . 1 6 6 ASN C C 13 175.093 0.002 . 1 . . . . . 514 N C . 51427 1 18 . 1 . 1 6 6 ASN CA C 13 53.103 0.036 . 1 . . . . . 514 N CA . 51427 1 19 . 1 . 1 6 6 ASN CB C 13 38.870 0.058 . 1 . . . . . 514 N CB . 51427 1 20 . 1 . 1 6 6 ASN N N 15 119.308 0.017 . 1 . . . . . 514 N N . 51427 1 21 . 1 . 1 7 7 THR H H 1 8.051 0.004 . 1 . . . . . 515 T H . 51427 1 22 . 1 . 1 7 7 THR C C 13 172.707 0.000 . 1 . . . . . 515 T C . 51427 1 23 . 1 . 1 7 7 THR CA C 13 60.364 0.000 . 1 . . . . . 515 T CA . 51427 1 24 . 1 . 1 7 7 THR CB C 13 69.706 0.000 . 1 . . . . . 515 T CB . 51427 1 25 . 1 . 1 7 7 THR N N 15 116.925 0.012 . 1 . . . . . 515 T N . 51427 1 26 . 1 . 1 8 8 PRO C C 13 176.850 0.000 . 1 . . . . . 516 P C . 51427 1 27 . 1 . 1 8 8 PRO CA C 13 63.049 0.037 . 1 . . . . . 516 P CA . 51427 1 28 . 1 . 1 8 8 PRO CB C 13 32.017 0.054 . 1 . . . . . 516 P CB . 51427 1 29 . 1 . 1 8 8 PRO N N 15 137.770 0.000 . 1 . . . . . 516 P N . 51427 1 30 . 1 . 1 9 9 HIS H H 1 8.462 0.002 . 1 . . . . . 517 H H . 51427 1 31 . 1 . 1 9 9 HIS C C 13 175.968 0.000 . 1 . . . . . 517 H C . 51427 1 32 . 1 . 1 9 9 HIS CA C 13 55.597 0.069 . 1 . . . . . 517 H CA . 51427 1 33 . 1 . 1 9 9 HIS CB C 13 29.673 0.053 . 1 . . . . . 517 H CB . 51427 1 34 . 1 . 1 9 9 HIS N N 15 120.555 0.015 . 1 . . . . . 517 H N . 51427 1 35 . 1 . 1 10 10 THR H H 1 8.193 0.054 . 1 . . . . . 518 T H . 51427 1 36 . 1 . 1 10 10 THR CA C 13 59.884 0.000 . 1 . . . . . 518 T CA . 51427 1 37 . 1 . 1 10 10 THR CB C 13 69.706 0.000 . 1 . . . . . 518 T CB . 51427 1 38 . 1 . 1 10 10 THR N N 15 118.009 0.386 . 1 . . . . . 518 T N . 51427 1 39 . 1 . 1 11 11 PRO C C 13 176.752 0.000 . 1 . . . . . 519 P C . 51427 1 40 . 1 . 1 11 11 PRO CA C 13 63.133 0.012 . 1 . . . . . 519 P CA . 51427 1 41 . 1 . 1 11 11 PRO CB C 13 32.147 0.020 . 1 . . . . . 519 P CB . 51427 1 42 . 1 . 1 12 12 THR H H 1 8.324 0.001 . 1 . . . . . 520 T H . 51427 1 43 . 1 . 1 12 12 THR CA C 13 59.718 0.000 . 1 . . . . . 520 T CA . 51427 1 44 . 1 . 1 12 12 THR CB C 13 69.765 0.000 . 1 . . . . . 520 T CB . 51427 1 45 . 1 . 1 12 12 THR N N 15 117.195 0.088 . 1 . . . . . 520 T N . 51427 1 46 . 1 . 1 13 13 PRO C C 13 176.632 0.000 . 1 . . . . . 521 P C . 51427 1 47 . 1 . 1 13 13 PRO CA C 13 63.300 0.025 . 1 . . . . . 521 P CA . 51427 1 48 . 1 . 1 13 13 PRO CB C 13 32.034 0.079 . 1 . . . . . 521 P CB . 51427 1 49 . 1 . 1 14 14 PHE H H 1 8.160 0.002 . 1 . . . . . 522 F H . 51427 1 50 . 1 . 1 14 14 PHE C C 13 175.760 0.000 . 1 . . . . . 522 F C . 51427 1 51 . 1 . 1 14 14 PHE CA C 13 57.733 0.005 . 1 . . . . . 522 F CA . 51427 1 52 . 1 . 1 14 14 PHE CB C 13 39.467 0.006 . 1 . . . . . 522 F CB . 51427 1 53 . 1 . 1 14 14 PHE N N 15 120.349 0.022 . 1 . . . . . 522 F N . 51427 1 54 . 1 . 1 15 15 LYS H H 1 8.152 0.004 . 1 . . . . . 523 K H . 51427 1 55 . 1 . 1 15 15 LYS C C 13 175.927 0.000 . 1 . . . . . 523 K C . 51427 1 56 . 1 . 1 15 15 LYS CA C 13 56.431 0.021 . 1 . . . . . 523 K CA . 51427 1 57 . 1 . 1 15 15 LYS CB C 13 33.284 0.026 . 1 . . . . . 523 K CB . 51427 1 58 . 1 . 1 15 15 LYS N N 15 123.187 0.033 . 1 . . . . . 523 K N . 51427 1 59 . 1 . 1 16 16 ASN H H 1 8.315 0.004 . 1 . . . . . 524 N H . 51427 1 60 . 1 . 1 16 16 ASN C C 13 175.139 0.001 . 1 . . . . . 524 N C . 51427 1 61 . 1 . 1 16 16 ASN CA C 13 53.186 0.054 . 1 . . . . . 524 N CA . 51427 1 62 . 1 . 1 16 16 ASN CB C 13 38.965 0.037 . 1 . . . . . 524 N CB . 51427 1 63 . 1 . 1 16 16 ASN N N 15 119.712 0.031 . 1 . . . . . 524 N N . 51427 1 64 . 1 . 1 17 17 ALA H H 1 8.300 0.003 . 1 . . . . . 525 A H . 51427 1 65 . 1 . 1 17 17 ALA C C 13 177.850 0.000 . 1 . . . . . 525 A C . 51427 1 66 . 1 . 1 17 17 ALA CA C 13 53.185 0.088 . 1 . . . . . 525 A CA . 51427 1 67 . 1 . 1 17 17 ALA CB C 13 19.197 0.057 . 1 . . . . . 525 A CB . 51427 1 68 . 1 . 1 17 17 ALA N N 15 124.499 0.015 . 1 . . . . . 525 A N . 51427 1 69 . 1 . 1 18 18 LEU H H 1 8.126 0.003 . 1 . . . . . 526 L H . 51427 1 70 . 1 . 1 18 18 LEU C C 13 177.822 0.000 . 1 . . . . . 526 L C . 51427 1 71 . 1 . 1 18 18 LEU CA C 13 55.531 0.031 . 1 . . . . . 526 L CA . 51427 1 72 . 1 . 1 18 18 LEU CB C 13 42.139 0.052 . 1 . . . . . 526 L CB . 51427 1 73 . 1 . 1 18 18 LEU N N 15 119.998 0.031 . 1 . . . . . 526 L N . 51427 1 74 . 1 . 1 19 19 GLU H H 1 8.134 0.002 . 1 . . . . . 527 E H . 51427 1 75 . 1 . 1 19 19 GLU C C 13 176.437 0.000 . 1 . . . . . 527 E C . 51427 1 76 . 1 . 1 19 19 GLU CA C 13 56.822 0.027 . 1 . . . . . 527 E CA . 51427 1 77 . 1 . 1 19 19 GLU CB C 13 30.170 0.042 . 1 . . . . . 527 E CB . 51427 1 78 . 1 . 1 19 19 GLU N N 15 120.944 0.054 . 1 . . . . . 527 E N . 51427 1 79 . 1 . 1 20 20 LYS H H 1 8.053 0.003 . 1 . . . . . 528 K H . 51427 1 80 . 1 . 1 20 20 LYS C C 13 176.219 0.000 . 1 . . . . . 528 K C . 51427 1 81 . 1 . 1 20 20 LYS CA C 13 56.646 0.019 . 1 . . . . . 528 K CA . 51427 1 82 . 1 . 1 20 20 LYS CB C 13 33.006 0.067 . 1 . . . . . 528 K CB . 51427 1 83 . 1 . 1 20 20 LYS N N 15 121.227 0.010 . 1 . . . . . 528 K N . 51427 1 84 . 1 . 1 21 21 TYR H H 1 8.083 0.005 . 1 . . . . . 529 Y H . 51427 1 85 . 1 . 1 21 21 TYR C C 13 176.058 0.001 . 1 . . . . . 529 Y C . 51427 1 86 . 1 . 1 21 21 TYR CA C 13 57.572 0.047 . 1 . . . . . 529 Y CA . 51427 1 87 . 1 . 1 21 21 TYR CB C 13 39.013 0.036 . 1 . . . . . 529 Y CB . 51427 1 88 . 1 . 1 21 21 TYR N N 15 119.844 0.017 . 1 . . . . . 529 Y N . 51427 1 89 . 1 . 1 22 22 GLY H H 1 8.058 0.006 . 1 . . . . . 530 G H . 51427 1 90 . 1 . 1 22 22 GLY C C 13 171.621 0.000 . 1 . . . . . 530 G C . 51427 1 91 . 1 . 1 22 22 GLY CA C 13 45.064 0.274 . 1 . . . . . 530 G CA . 51427 1 92 . 1 . 1 22 22 GLY N N 15 110.233 0.020 . 1 . . . . . 530 G N . 51427 1 93 . 1 . 1 23 23 PRO CA C 13 63.162 0.016 . 1 . . . . . 531 P CA . 51427 1 94 . 1 . 1 23 23 PRO CB C 13 32.218 0.045 . 1 . . . . . 531 P CB . 51427 1 95 . 1 . 1 23 23 PRO N N 15 125.214 6.101 . 1 . . . . . 531 P N . 51427 1 96 . 1 . 1 24 24 LEU H H 1 8.298 0.004 . 1 . . . . . 532 L H . 51427 1 97 . 1 . 1 24 24 LEU C C 13 177.254 0.000 . 1 . . . . . 532 L C . 51427 1 98 . 1 . 1 24 24 LEU CA C 13 55.290 0.080 . 1 . . . . . 532 L CA . 51427 1 99 . 1 . 1 24 24 LEU CB C 13 42.387 0.104 . 1 . . . . . 532 L CB . 51427 1 100 . 1 . 1 24 24 LEU N N 15 121.762 0.013 . 1 . . . . . 532 L N . 51427 1 101 . 1 . 1 25 25 LYS H H 1 8.549 0.006 . 1 . . . . . 533 K H . 51427 1 102 . 1 . 1 25 25 LYS CA C 13 56.930 0.000 . 1 . . . . . 533 K CA . 51427 1 103 . 1 . 1 25 25 LYS CB C 13 30.017 0.000 . 1 . . . . . 533 K CB . 51427 1 104 . 1 . 1 25 25 LYS N N 15 121.716 0.015 . 1 . . . . . 533 K N . 51427 1 105 . 1 . 1 26 26 PRO C C 13 176.665 0.000 . 1 . . . . . 534 P C . 51427 1 106 . 1 . 1 26 26 PRO CA C 13 62.745 0.046 . 1 . . . . . 534 P CA . 51427 1 107 . 1 . 1 26 26 PRO CB C 13 32.137 0.008 . 1 . . . . . 534 P CB . 51427 1 108 . 1 . 1 27 27 LEU H H 1 8.331 0.000 . 1 . . . . . 535 L H . 51427 1 109 . 1 . 1 27 27 LEU CA C 13 53.110 0.000 . 1 . . . . . 535 L CA . 51427 1 110 . 1 . 1 27 27 LEU CB C 13 41.677 0.000 . 1 . . . . . 535 L CB . 51427 1 111 . 1 . 1 27 27 LEU N N 15 123.888 0.024 . 1 . . . . . 535 L N . 51427 1 112 . 1 . 1 28 28 PRO C C 13 177.515 0.000 . 1 . . . . . 536 P C . 51427 1 113 . 1 . 1 28 28 PRO CA C 13 63.847 0.014 . 1 . . . . . 536 P CA . 51427 1 114 . 1 . 1 28 28 PRO CB C 13 32.041 0.068 . 1 . . . . . 536 P CB . 51427 1 115 . 1 . 1 29 29 GLN H H 1 8.768 0.001 . 1 . . . . . 537 Q H . 51427 1 116 . 1 . 1 29 29 GLN C C 13 174.514 0.034 . 1 . . . . . 537 Q C . 51427 1 117 . 1 . 1 29 29 GLN CA C 13 56.110 0.891 . 1 . . . . . 537 Q CA . 51427 1 118 . 1 . 1 29 29 GLN CB C 13 29.597 0.082 . 1 . . . . . 537 Q CB . 51427 1 119 . 1 . 1 29 29 GLN N N 15 119.937 0.040 . 1 . . . . . 537 Q N . 51427 1 120 . 1 . 1 30 30 THR H H 1 8.208 0.003 . 1 . . . . . 538 T H . 51427 1 121 . 1 . 1 30 30 THR C C 13 172.668 0.000 . 1 . . . . . 538 T C . 51427 1 122 . 1 . 1 30 30 THR CA C 13 59.905 0.000 . 1 . . . . . 538 T CA . 51427 1 123 . 1 . 1 30 30 THR CB C 13 69.674 0.000 . 1 . . . . . 538 T CB . 51427 1 124 . 1 . 1 30 30 THR N N 15 118.440 0.045 . 1 . . . . . 538 T N . 51427 1 125 . 1 . 1 31 31 PRO C C 13 176.753 0.000 . 1 . . . . . 539 P C . 51427 1 126 . 1 . 1 31 31 PRO CA C 13 63.248 0.011 . 1 . . . . . 539 P CA . 51427 1 127 . 1 . 1 31 31 PRO CB C 13 32.156 0.002 . 1 . . . . . 539 P CB . 51427 1 128 . 1 . 1 31 31 PRO N N 15 138.835 0.000 . 1 . . . . . 539 P N . 51427 1 129 . 1 . 1 32 32 HIS H H 1 8.587 0.007 . 1 . . . . . 540 H H . 51427 1 130 . 1 . 1 32 32 HIS C C 13 174.299 0.000 . 1 . . . . . 540 H C . 51427 1 131 . 1 . 1 32 32 HIS CA C 13 55.327 0.029 . 1 . . . . . 540 H CA . 51427 1 132 . 1 . 1 32 32 HIS CB C 13 29.192 0.108 . 1 . . . . . 540 H CB . 51427 1 133 . 1 . 1 32 32 HIS N N 15 119.396 0.025 . 1 . . . . . 540 H N . 51427 1 134 . 1 . 1 33 33 LEU H H 1 8.320 0.001 . 1 . . . . . 541 L H . 51427 1 135 . 1 . 1 33 33 LEU C C 13 177.338 0.000 . 1 . . . . . 541 L C . 51427 1 136 . 1 . 1 33 33 LEU CA C 13 55.282 0.180 . 1 . . . . . 541 L CA . 51427 1 137 . 1 . 1 33 33 LEU CB C 13 42.591 0.060 . 1 . . . . . 541 L CB . 51427 1 138 . 1 . 1 33 33 LEU N N 15 124.614 0.011 . 1 . . . . . 541 L N . 51427 1 139 . 1 . 1 34 34 GLU H H 1 8.402 0.001 . 1 . . . . . 542 E H . 51427 1 140 . 1 . 1 34 34 GLU C C 13 176.271 0.000 . 1 . . . . . 542 E C . 51427 1 141 . 1 . 1 34 34 GLU CA C 13 55.831 0.132 . 1 . . . . . 542 E CA . 51427 1 142 . 1 . 1 34 34 GLU CB C 13 30.913 0.000 . 1 . . . . . 542 E CB . 51427 1 143 . 1 . 1 34 34 GLU N N 15 122.710 0.054 . 1 . . . . . 542 E N . 51427 1 144 . 1 . 1 35 35 GLU H H 1 8.231 0.000 . 1 . . . . . 543 E H . 51427 1 145 . 1 . 1 35 35 GLU C C 13 175.626 0.000 . 1 . . . . . 543 E C . 51427 1 146 . 1 . 1 35 35 GLU CA C 13 56.912 0.002 . 1 . . . . . 543 E CA . 51427 1 147 . 1 . 1 35 35 GLU CB C 13 30.427 0.048 . 1 . . . . . 543 E CB . 51427 1 148 . 1 . 1 35 35 GLU N N 15 120.863 0.008 . 1 . . . . . 543 E N . 51427 1 149 . 1 . 1 36 36 ASP H H 1 8.356 0.002 . 1 . . . . . 544 D H . 51427 1 150 . 1 . 1 36 36 ASP C C 13 176.476 0.004 . 1 . . . . . 544 D C . 51427 1 151 . 1 . 1 36 36 ASP CA C 13 54.507 0.010 . 1 . . . . . 544 D CA . 51427 1 152 . 1 . 1 36 36 ASP CB C 13 40.981 0.022 . 1 . . . . . 544 D CB . 51427 1 153 . 1 . 1 36 36 ASP N N 15 121.277 0.143 . 1 . . . . . 544 D N . 51427 1 154 . 1 . 1 37 37 LEU H H 1 8.146 0.004 . 1 . . . . . 545 L H . 51427 1 155 . 1 . 1 37 37 LEU C C 13 177.594 0.000 . 1 . . . . . 545 L C . 51427 1 156 . 1 . 1 37 37 LEU CA C 13 55.541 0.057 . 1 . . . . . 545 L CA . 51427 1 157 . 1 . 1 37 37 LEU CB C 13 42.202 0.052 . 1 . . . . . 545 L CB . 51427 1 158 . 1 . 1 37 37 LEU N N 15 122.717 0.019 . 1 . . . . . 545 L N . 51427 1 159 . 1 . 1 38 38 LYS H H 1 8.144 0.003 . 1 . . . . . 546 K H . 51427 1 160 . 1 . 1 38 38 LYS C C 13 176.968 0.000 . 1 . . . . . 546 K C . 51427 1 161 . 1 . 1 38 38 LYS CA C 13 56.514 0.580 . 1 . . . . . 546 K CA . 51427 1 162 . 1 . 1 38 38 LYS CB C 13 32.741 0.049 . 1 . . . . . 546 K CB . 51427 1 163 . 1 . 1 38 38 LYS N N 15 120.474 0.058 . 1 . . . . . 546 K N . 51427 1 164 . 1 . 1 39 39 GLU H H 1 8.220 0.064 . 1 . . . . . 547 E H . 51427 1 165 . 1 . 1 39 39 GLU C C 13 176.678 0.000 . 1 . . . . . 547 E C . 51427 1 166 . 1 . 1 39 39 GLU CA C 13 56.753 0.016 . 1 . . . . . 547 E CA . 51427 1 167 . 1 . 1 39 39 GLU CB C 13 30.176 0.034 . 1 . . . . . 547 E CB . 51427 1 168 . 1 . 1 39 39 GLU N N 15 120.989 0.285 . 1 . . . . . 547 E N . 51427 1 169 . 1 . 1 40 40 VAL H H 1 8.067 0.002 . 1 . . . . . 548 V H . 51427 1 170 . 1 . 1 40 40 VAL C C 13 176.320 0.026 . 1 . . . . . 548 V C . 51427 1 171 . 1 . 1 40 40 VAL CA C 13 62.860 0.015 . 1 . . . . . 548 V CA . 51427 1 172 . 1 . 1 40 40 VAL CB C 13 32.663 0.062 . 1 . . . . . 548 V CB . 51427 1 173 . 1 . 1 40 40 VAL N N 15 121.525 0.041 . 1 . . . . . 548 V N . 51427 1 174 . 1 . 1 41 41 LEU H H 1 8.269 0.004 . 1 . . . . . 549 L H . 51427 1 175 . 1 . 1 41 41 LEU C C 13 177.426 0.006 . 1 . . . . . 549 L C . 51427 1 176 . 1 . 1 41 41 LEU CA C 13 55.267 0.045 . 1 . . . . . 549 L CA . 51427 1 177 . 1 . 1 41 41 LEU CB C 13 42.220 0.034 . 1 . . . . . 549 L CB . 51427 1 178 . 1 . 1 41 41 LEU N N 15 125.279 0.036 . 1 . . . . . 549 L N . 51427 1 179 . 1 . 1 42 42 ARG H H 1 8.271 0.002 . 1 . . . . . 550 R H . 51427 1 180 . 1 . 1 42 42 ARG C C 13 176.504 0.004 . 1 . . . . . 550 R C . 51427 1 181 . 1 . 1 42 42 ARG CA C 13 56.238 0.040 . 1 . . . . . 550 R CA . 51427 1 182 . 1 . 1 42 42 ARG CB C 13 31.030 0.050 . 1 . . . . . 550 R CB . 51427 1 183 . 1 . 1 42 42 ARG N N 15 121.943 0.052 . 1 . . . . . 550 R N . 51427 1 184 . 1 . 1 43 43 SER H H 1 8.338 0.003 . 1 . . . . . 551 S H . 51427 1 185 . 1 . 1 43 43 SER C C 13 174.922 0.000 . 1 . . . . . 551 S C . 51427 1 186 . 1 . 1 43 43 SER CA C 13 58.450 0.002 . 1 . . . . . 551 S CA . 51427 1 187 . 1 . 1 43 43 SER CB C 13 63.878 0.037 . 1 . . . . . 551 S CB . 51427 1 188 . 1 . 1 43 43 SER N N 15 116.947 0.021 . 1 . . . . . 551 S N . 51427 1 189 . 1 . 1 44 44 GLU H H 1 8.502 0.002 . 1 . . . . . 552 E H . 51427 1 190 . 1 . 1 44 44 GLU C C 13 176.325 0.003 . 1 . . . . . 552 E C . 51427 1 191 . 1 . 1 44 44 GLU CA C 13 56.751 0.090 . 1 . . . . . 552 E CA . 51427 1 192 . 1 . 1 44 44 GLU CB C 13 30.138 0.034 . 1 . . . . . 552 E CB . 51427 1 193 . 1 . 1 44 44 GLU N N 15 122.834 0.006 . 1 . . . . . 552 E N . 51427 1 194 . 1 . 1 45 45 ALA H H 1 8.195 0.003 . 1 . . . . . 553 A H . 51427 1 195 . 1 . 1 45 45 ALA C C 13 178.213 0.001 . 1 . . . . . 553 A C . 51427 1 196 . 1 . 1 45 45 ALA CA C 13 52.790 0.010 . 1 . . . . . 553 A CA . 51427 1 197 . 1 . 1 45 45 ALA CB C 13 19.279 0.072 . 1 . . . . . 553 A CB . 51427 1 198 . 1 . 1 45 45 ALA N N 15 124.064 0.054 . 1 . . . . . 553 A N . 51427 1 199 . 1 . 1 46 46 GLY H H 1 8.295 0.005 . 1 . . . . . 554 G H . 51427 1 200 . 1 . 1 46 46 GLY C C 13 174.180 0.007 . 1 . . . . . 554 G C . 51427 1 201 . 1 . 1 46 46 GLY CA C 13 45.424 0.026 . 1 . . . . . 554 G CA . 51427 1 202 . 1 . 1 46 46 GLY N N 15 107.932 0.019 . 1 . . . . . 554 G N . 51427 1 203 . 1 . 1 47 47 ILE H H 1 7.811 0.006 . 1 . . . . . 555 I H . 51427 1 204 . 1 . 1 47 47 ILE C C 13 176.087 0.004 . 1 . . . . . 555 I C . 51427 1 205 . 1 . 1 47 47 ILE CA C 13 61.042 0.032 . 1 . . . . . 555 I CA . 51427 1 206 . 1 . 1 47 47 ILE CB C 13 38.909 0.055 . 1 . . . . . 555 I CB . 51427 1 207 . 1 . 1 47 47 ILE N N 15 119.633 0.011 . 1 . . . . . 555 I N . 51427 1 208 . 1 . 1 48 48 GLU H H 1 8.512 0.002 . 1 . . . . . 556 E H . 51427 1 209 . 1 . 1 48 48 GLU C C 13 175.936 0.083 . 1 . . . . . 556 E C . 51427 1 210 . 1 . 1 48 48 GLU CA C 13 56.481 0.007 . 1 . . . . . 556 E CA . 51427 1 211 . 1 . 1 48 48 GLU CB C 13 30.234 0.054 . 1 . . . . . 556 E CB . 51427 1 212 . 1 . 1 48 48 GLU N N 15 124.893 0.022 . 1 . . . . . 556 E N . 51427 1 213 . 1 . 1 49 49 LEU H H 1 8.223 0.036 . 1 . . . . . 557 L H . 51427 1 214 . 1 . 1 49 49 LEU C C 13 176.663 0.000 . 1 . . . . . 557 L C . 51427 1 215 . 1 . 1 49 49 LEU CA C 13 54.966 0.012 . 1 . . . . . 557 L CA . 51427 1 216 . 1 . 1 49 49 LEU CB C 13 42.599 0.033 . 1 . . . . . 557 L CB . 51427 1 217 . 1 . 1 49 49 LEU N N 15 123.913 0.854 . 1 . . . . . 557 L N . 51427 1 218 . 1 . 1 50 50 ILE H H 1 8.190 0.003 . 1 . . . . . 558 I H . 51427 1 219 . 1 . 1 50 50 ILE C C 13 175.896 0.006 . 1 . . . . . 558 I C . 51427 1 220 . 1 . 1 50 50 ILE CA C 13 60.760 0.048 . 1 . . . . . 558 I CA . 51427 1 221 . 1 . 1 50 50 ILE CB C 13 38.594 0.074 . 1 . . . . . 558 I CB . 51427 1 222 . 1 . 1 50 50 ILE N N 15 123.397 0.031 . 1 . . . . . 558 I N . 51427 1 223 . 1 . 1 51 51 ILE H H 1 8.326 0.005 . 1 . . . . . 559 I H . 51427 1 224 . 1 . 1 51 51 ILE C C 13 176.130 0.000 . 1 . . . . . 559 I C . 51427 1 225 . 1 . 1 51 51 ILE CA C 13 60.772 0.121 . 1 . . . . . 559 I CA . 51427 1 226 . 1 . 1 51 51 ILE CB C 13 38.652 0.031 . 1 . . . . . 559 I CB . 51427 1 227 . 1 . 1 51 51 ILE N N 15 126.398 0.062 . 1 . . . . . 559 I N . 51427 1 228 . 1 . 1 52 52 GLU H H 1 8.517 0.002 . 1 . . . . . 560 E H . 51427 1 229 . 1 . 1 52 52 GLU C C 13 176.045 0.000 . 1 . . . . . 560 E C . 51427 1 230 . 1 . 1 52 52 GLU CA C 13 56.637 0.051 . 1 . . . . . 560 E CA . 51427 1 231 . 1 . 1 52 52 GLU CB C 13 30.441 0.041 . 1 . . . . . 560 E CB . 51427 1 232 . 1 . 1 52 52 GLU N N 15 125.869 0.056 . 1 . . . . . 560 E N . 51427 1 233 . 1 . 1 53 53 ASP H H 1 8.328 0.005 . 1 . . . . . 561 D H . 51427 1 234 . 1 . 1 53 53 ASP CA C 13 54.641 0.000 . 1 . . . . . 561 D CA . 51427 1 235 . 1 . 1 53 53 ASP CB C 13 41.361 0.000 . 1 . . . . . 561 D CB . 51427 1 236 . 1 . 1 53 53 ASP N N 15 121.379 0.024 . 1 . . . . . 561 D N . 51427 1 237 . 1 . 1 54 54 ASP C C 13 176.120 0.012 . 1 . . . . . 562 D C . 51427 1 238 . 1 . 1 54 54 ASP CA C 13 54.300 0.005 . 1 . . . . . 562 D CA . 51427 1 239 . 1 . 1 54 54 ASP CB C 13 41.191 0.016 . 1 . . . . . 562 D CB . 51427 1 240 . 1 . 1 55 55 ILE H H 1 7.977 0.005 . 1 . . . . . 563 I H . 51427 1 241 . 1 . 1 55 55 ILE C C 13 176.260 0.033 . 1 . . . . . 563 I C . 51427 1 242 . 1 . 1 55 55 ILE CA C 13 61.126 0.010 . 1 . . . . . 563 I CA . 51427 1 243 . 1 . 1 55 55 ILE CB C 13 38.360 0.035 . 1 . . . . . 563 I CB . 51427 1 244 . 1 . 1 55 55 ILE N N 15 120.101 0.030 . 1 . . . . . 563 I N . 51427 1 245 . 1 . 1 56 56 ARG H H 1 8.257 0.007 . 1 . . . . . 564 R H . 51427 1 246 . 1 . 1 56 56 ARG CA C 13 54.196 0.000 . 1 . . . . . 564 R CA . 51427 1 247 . 1 . 1 56 56 ARG CB C 13 30.053 0.000 . 1 . . . . . 564 R CB . 51427 1 248 . 1 . 1 56 56 ARG N N 15 125.416 0.056 . 1 . . . . . 564 R N . 51427 1 249 . 1 . 1 58 58 GLU C C 13 176.966 0.000 . 1 . . . . . 566 E C . 51427 1 250 . 1 . 1 58 58 GLU CA C 13 57.279 0.006 . 1 . . . . . 566 E CA . 51427 1 251 . 1 . 1 58 58 GLU CB C 13 29.653 0.035 . 1 . . . . . 566 E CB . 51427 1 252 . 1 . 1 59 59 LYS H H 1 8.188 0.001 . 1 . . . . . 567 K H . 51427 1 253 . 1 . 1 59 59 LYS C C 13 176.777 0.000 . 1 . . . . . 567 K C . 51427 1 254 . 1 . 1 59 59 LYS CA C 13 56.617 0.025 . 1 . . . . . 567 K CA . 51427 1 255 . 1 . 1 59 59 LYS CB C 13 32.764 0.050 . 1 . . . . . 567 K CB . 51427 1 256 . 1 . 1 59 59 LYS N N 15 120.850 0.025 . 1 . . . . . 567 K N . 51427 1 257 . 1 . 1 60 60 GLN H H 1 8.106 0.002 . 1 . . . . . 568 Q H . 51427 1 258 . 1 . 1 60 60 GLN C C 13 175.968 0.003 . 1 . . . . . 568 Q C . 51427 1 259 . 1 . 1 60 60 GLN CA C 13 55.931 0.017 . 1 . . . . . 568 Q CA . 51427 1 260 . 1 . 1 60 60 GLN CB C 13 29.465 0.046 . 1 . . . . . 568 Q CB . 51427 1 261 . 1 . 1 60 60 GLN N N 15 119.915 0.048 . 1 . . . . . 568 Q N . 51427 1 262 . 1 . 1 61 61 LYS H H 1 8.267 0.003 . 1 . . . . . 569 K H . 51427 1 263 . 1 . 1 61 61 LYS C C 13 176.488 0.008 . 1 . . . . . 569 K C . 51427 1 264 . 1 . 1 61 61 LYS CA C 13 56.353 0.023 . 1 . . . . . 569 K CA . 51427 1 265 . 1 . 1 61 61 LYS CB C 13 33.011 0.038 . 1 . . . . . 569 K CB . 51427 1 266 . 1 . 1 61 61 LYS N N 15 122.362 0.009 . 1 . . . . . 569 K N . 51427 1 267 . 1 . 1 62 62 ARG H H 1 8.282 0.001 . 1 . . . . . 570 R H . 51427 1 268 . 1 . 1 62 62 ARG C C 13 176.010 0.014 . 1 . . . . . 570 R C . 51427 1 269 . 1 . 1 62 62 ARG CA C 13 55.952 0.036 . 1 . . . . . 570 R CA . 51427 1 270 . 1 . 1 62 62 ARG CB C 13 31.082 0.006 . 1 . . . . . 570 R CB . 51427 1 271 . 1 . 1 62 62 ARG N N 15 122.129 0.035 . 1 . . . . . 570 R N . 51427 1 272 . 1 . 1 63 63 LYS H H 1 8.371 0.003 . 1 . . . . . 571 K H . 51427 1 273 . 1 . 1 63 63 LYS CA C 13 54.358 0.000 . 1 . . . . . 571 K CA . 51427 1 274 . 1 . 1 63 63 LYS CB C 13 32.551 0.000 . 1 . . . . . 571 K CB . 51427 1 275 . 1 . 1 63 63 LYS N N 15 124.303 0.031 . 1 . . . . . 571 K N . 51427 1 276 . 1 . 1 64 64 PRO C C 13 177.458 0.009 . 1 . . . . . 572 P C . 51427 1 277 . 1 . 1 64 64 PRO CA C 13 63.401 0.017 . 1 . . . . . 572 P CA . 51427 1 278 . 1 . 1 64 64 PRO CB C 13 32.247 0.030 . 1 . . . . . 572 P CB . 51427 1 279 . 1 . 1 65 65 GLY H H 1 8.451 0.003 . 1 . . . . . 573 G H . 51427 1 280 . 1 . 1 65 65 GLY C C 13 173.944 0.004 . 1 . . . . . 573 G C . 51427 1 281 . 1 . 1 65 65 GLY CA C 13 45.163 0.007 . 1 . . . . . 573 G CA . 51427 1 282 . 1 . 1 65 65 GLY N N 15 109.078 0.026 . 1 . . . . . 573 G N . 51427 1 283 . 1 . 1 66 66 LEU H H 1 8.042 0.004 . 1 . . . . . 574 L H . 51427 1 284 . 1 . 1 66 66 LEU C C 13 177.603 0.004 . 1 . . . . . 574 L C . 51427 1 285 . 1 . 1 66 66 LEU CA C 13 55.566 0.044 . 1 . . . . . 574 L CA . 51427 1 286 . 1 . 1 66 66 LEU CB C 13 42.273 0.247 . 1 . . . . . 574 L CB . 51427 1 287 . 1 . 1 66 66 LEU N N 15 121.866 0.069 . 1 . . . . . 574 L N . 51427 1 288 . 1 . 1 67 67 ARG H H 1 8.167 0.001 . 1 . . . . . 575 R H . 51427 1 289 . 1 . 1 67 67 ARG C C 13 176.096 0.005 . 1 . . . . . 575 R C . 51427 1 290 . 1 . 1 67 67 ARG CA C 13 56.252 0.503 . 1 . . . . . 575 R CA . 51427 1 291 . 1 . 1 67 67 ARG CB C 13 31.510 0.930 . 1 . . . . . 575 R CB . 51427 1 292 . 1 . 1 67 67 ARG N N 15 121.082 0.048 . 1 . . . . . 575 R N . 51427 1 293 . 1 . 1 68 68 ARG H H 1 8.422 0.004 . 1 . . . . . 576 R H . 51427 1 294 . 1 . 1 68 68 ARG C C 13 176.029 0.018 . 1 . . . . . 576 R C . 51427 1 295 . 1 . 1 68 68 ARG CA C 13 55.840 0.084 . 1 . . . . . 576 R CA . 51427 1 296 . 1 . 1 68 68 ARG CB C 13 31.125 0.034 . 1 . . . . . 576 R CB . 51427 1 297 . 1 . 1 68 68 ARG N N 15 122.942 0.019 . 1 . . . . . 576 R N . 51427 1 298 . 1 . 1 69 69 SER H H 1 8.421 0.002 . 1 . . . . . 577 S H . 51427 1 299 . 1 . 1 69 69 SER CA C 13 56.466 0.000 . 1 . . . . . 577 S CA . 51427 1 300 . 1 . 1 69 69 SER CB C 13 63.351 0.000 . 1 . . . . . 577 S CB . 51427 1 301 . 1 . 1 69 69 SER N N 15 118.923 0.031 . 1 . . . . . 577 S N . 51427 1 302 . 1 . 1 70 70 PRO C C 13 176.683 0.005 . 1 . . . . . 578 P C . 51427 1 303 . 1 . 1 70 70 PRO CA C 13 63.108 0.013 . 1 . . . . . 578 P CA . 51427 1 304 . 1 . 1 70 70 PRO CB C 13 32.206 0.077 . 1 . . . . . 578 P CB . 51427 1 305 . 1 . 1 71 71 ILE H H 1 8.168 0.002 . 1 . . . . . 579 I H . 51427 1 306 . 1 . 1 71 71 ILE C C 13 176.195 0.002 . 1 . . . . . 579 I C . 51427 1 307 . 1 . 1 71 71 ILE CA C 13 61.082 0.114 . 1 . . . . . 579 I CA . 51427 1 308 . 1 . 1 71 71 ILE CB C 13 38.665 0.043 . 1 . . . . . 579 I CB . 51427 1 309 . 1 . 1 71 71 ILE N N 15 121.301 0.075 . 1 . . . . . 579 I N . 51427 1 310 . 1 . 1 72 72 LYS H H 1 8.345 0.002 . 1 . . . . . 580 K H . 51427 1 311 . 1 . 1 72 72 LYS C C 13 176.105 0.000 . 1 . . . . . 580 K C . 51427 1 312 . 1 . 1 72 72 LYS CA C 13 56.143 0.047 . 1 . . . . . 580 K CA . 51427 1 313 . 1 . 1 72 72 LYS CB C 13 33.236 0.036 . 1 . . . . . 580 K CB . 51427 1 314 . 1 . 1 72 72 LYS N N 15 126.241 0.037 . 1 . . . . . 580 K N . 51427 1 315 . 1 . 1 73 73 LYS H H 1 8.354 0.001 . 1 . . . . . 581 K H . 51427 1 316 . 1 . 1 73 73 LYS C C 13 176.292 0.001 . 1 . . . . . 581 K C . 51427 1 317 . 1 . 1 73 73 LYS CA C 13 56.166 0.036 . 1 . . . . . 581 K CA . 51427 1 318 . 1 . 1 73 73 LYS CB C 13 33.146 0.029 . 1 . . . . . 581 K CB . 51427 1 319 . 1 . 1 73 73 LYS N N 15 124.130 0.066 . 1 . . . . . 581 K N . 51427 1 320 . 1 . 1 74 74 VAL H H 1 8.226 0.001 . 1 . . . . . 582 V H . 51427 1 321 . 1 . 1 74 74 VAL C C 13 175.919 0.003 . 1 . . . . . 582 V C . 51427 1 322 . 1 . 1 74 74 VAL CA C 13 62.143 0.013 . 1 . . . . . 582 V CA . 51427 1 323 . 1 . 1 74 74 VAL CB C 13 32.966 0.052 . 1 . . . . . 582 V CB . 51427 1 324 . 1 . 1 74 74 VAL N N 15 122.438 0.033 . 1 . . . . . 582 V N . 51427 1 325 . 1 . 1 75 75 ARG H H 1 8.460 0.001 . 1 . . . . . 583 R H . 51427 1 326 . 1 . 1 75 75 ARG C C 13 176.076 0.008 . 1 . . . . . 583 R C . 51427 1 327 . 1 . 1 75 75 ARG CA C 13 55.949 0.000 . 1 . . . . . 583 R CA . 51427 1 328 . 1 . 1 75 75 ARG CB C 13 31.065 0.067 . 1 . . . . . 583 R CB . 51427 1 329 . 1 . 1 75 75 ARG N N 15 125.780 0.045 . 1 . . . . . 583 R N . 51427 1 330 . 1 . 1 76 76 LYS H H 1 8.456 0.003 . 1 . . . . . 584 K H . 51427 1 331 . 1 . 1 76 76 LYS C C 13 176.434 0.000 . 1 . . . . . 584 K C . 51427 1 332 . 1 . 1 76 76 LYS CA C 13 56.604 0.062 . 1 . . . . . 584 K CA . 51427 1 333 . 1 . 1 76 76 LYS CB C 13 33.269 0.055 . 1 . . . . . 584 K CB . 51427 1 334 . 1 . 1 76 76 LYS N N 15 123.708 0.016 . 1 . . . . . 584 K N . 51427 1 335 . 1 . 1 77 77 SER H H 1 8.312 0.016 . 1 . . . . . 585 S H . 51427 1 336 . 1 . 1 77 77 SER C C 13 174.392 0.020 . 1 . . . . . 585 S C . 51427 1 337 . 1 . 1 77 77 SER CA C 13 58.239 0.087 . 1 . . . . . 585 S CA . 51427 1 338 . 1 . 1 77 77 SER CB C 13 63.838 0.024 . 1 . . . . . 585 S CB . 51427 1 339 . 1 . 1 77 77 SER N N 15 117.008 0.116 . 1 . . . . . 585 S N . 51427 1 340 . 1 . 1 78 78 LEU H H 1 8.318 0.002 . 1 . . . . . 586 L H . 51427 1 341 . 1 . 1 78 78 LEU C C 13 177.009 0.003 . 1 . . . . . 586 L C . 51427 1 342 . 1 . 1 78 78 LEU CA C 13 55.251 0.039 . 1 . . . . . 586 L CA . 51427 1 343 . 1 . 1 78 78 LEU CB C 13 42.057 0.451 . 1 . . . . . 586 L CB . 51427 1 344 . 1 . 1 78 78 LEU N N 15 124.328 0.055 . 1 . . . . . 586 L N . 51427 1 345 . 1 . 1 79 79 ALA H H 1 8.170 0.003 . 1 . . . . . 587 A H . 51427 1 346 . 1 . 1 79 79 ALA C C 13 177.437 0.001 . 1 . . . . . 587 A C . 51427 1 347 . 1 . 1 79 79 ALA CA C 13 52.517 0.018 . 1 . . . . . 587 A CA . 51427 1 348 . 1 . 1 79 79 ALA CB C 13 19.215 0.073 . 1 . . . . . 587 A CB . 51427 1 349 . 1 . 1 79 79 ALA N N 15 124.174 0.026 . 1 . . . . . 587 A N . 51427 1 350 . 1 . 1 80 80 LEU H H 1 8.067 0.003 . 1 . . . . . 588 L H . 51427 1 351 . 1 . 1 80 80 LEU C C 13 177.004 0.005 . 1 . . . . . 588 L C . 51427 1 352 . 1 . 1 80 80 LEU CA C 13 55.022 0.097 . 1 . . . . . 588 L CA . 51427 1 353 . 1 . 1 80 80 LEU CB C 13 42.538 0.037 . 1 . . . . . 588 L CB . 51427 1 354 . 1 . 1 80 80 LEU N N 15 120.597 0.030 . 1 . . . . . 588 L N . 51427 1 355 . 1 . 1 81 81 ASP H H 1 8.261 0.007 . 1 . . . . . 589 D H . 51427 1 356 . 1 . 1 81 81 ASP C C 13 175.812 0.002 . 1 . . . . . 589 D C . 51427 1 357 . 1 . 1 81 81 ASP CA C 13 54.341 0.059 . 1 . . . . . 589 D CA . 51427 1 358 . 1 . 1 81 81 ASP CB C 13 41.108 0.088 . 1 . . . . . 589 D CB . 51427 1 359 . 1 . 1 81 81 ASP N N 15 120.456 0.033 . 1 . . . . . 589 D N . 51427 1 360 . 1 . 1 82 82 ILE H H 1 7.916 0.003 . 1 . . . . . 590 I H . 51427 1 361 . 1 . 1 82 82 ILE C C 13 176.137 0.002 . 1 . . . . . 590 I C . 51427 1 362 . 1 . 1 82 82 ILE CA C 13 60.996 0.020 . 1 . . . . . 590 I CA . 51427 1 363 . 1 . 1 82 82 ILE CB C 13 38.795 0.041 . 1 . . . . . 590 I CB . 51427 1 364 . 1 . 1 82 82 ILE N N 15 120.690 0.042 . 1 . . . . . 590 I N . 51427 1 365 . 1 . 1 83 83 VAL H H 1 8.189 0.001 . 1 . . . . . 591 V H . 51427 1 366 . 1 . 1 83 83 VAL C C 13 175.724 0.001 . 1 . . . . . 591 V C . 51427 1 367 . 1 . 1 83 83 VAL CA C 13 62.122 0.010 . 1 . . . . . 591 V CA . 51427 1 368 . 1 . 1 83 83 VAL CB C 13 32.945 0.042 . 1 . . . . . 591 V CB . 51427 1 369 . 1 . 1 83 83 VAL N N 15 124.308 0.040 . 1 . . . . . 591 V N . 51427 1 370 . 1 . 1 84 84 ASP H H 1 8.322 0.002 . 1 . . . . . 592 D H . 51427 1 371 . 1 . 1 84 84 ASP C C 13 176.322 0.006 . 1 . . . . . 592 D C . 51427 1 372 . 1 . 1 84 84 ASP CA C 13 54.463 0.016 . 1 . . . . . 592 D CA . 51427 1 373 . 1 . 1 84 84 ASP CB C 13 41.395 0.100 . 1 . . . . . 592 D CB . 51427 1 374 . 1 . 1 84 84 ASP N N 15 124.422 0.035 . 1 . . . . . 592 D N . 51427 1 375 . 1 . 1 85 85 GLU H H 1 8.412 0.002 . 1 . . . . . 593 E H . 51427 1 376 . 1 . 1 85 85 GLU C C 13 176.731 0.008 . 1 . . . . . 593 E C . 51427 1 377 . 1 . 1 85 85 GLU CA C 13 57.066 0.090 . 1 . . . . . 593 E CA . 51427 1 378 . 1 . 1 85 85 GLU CB C 13 30.304 0.070 . 1 . . . . . 593 E CB . 51427 1 379 . 1 . 1 85 85 GLU N N 15 121.577 0.042 . 1 . . . . . 593 E N . 51427 1 380 . 1 . 1 86 86 ASP H H 1 8.391 0.001 . 1 . . . . . 594 D H . 51427 1 381 . 1 . 1 86 86 ASP C C 13 176.935 0.020 . 1 . . . . . 594 D C . 51427 1 382 . 1 . 1 86 86 ASP CA C 13 54.923 0.044 . 1 . . . . . 594 D CA . 51427 1 383 . 1 . 1 86 86 ASP CB C 13 40.932 0.054 . 1 . . . . . 594 D CB . 51427 1 384 . 1 . 1 86 86 ASP N N 15 121.285 0.053 . 1 . . . . . 594 D N . 51427 1 385 . 1 . 1 87 87 VAL H H 1 7.927 0.005 . 1 . . . . . 595 V H . 51427 1 386 . 1 . 1 87 87 VAL C C 13 176.667 0.000 . 1 . . . . . 595 V C . 51427 1 387 . 1 . 1 87 87 VAL CA C 13 63.333 0.005 . 1 . . . . . 595 V CA . 51427 1 388 . 1 . 1 87 87 VAL CB C 13 32.305 0.035 . 1 . . . . . 595 V CB . 51427 1 389 . 1 . 1 87 87 VAL N N 15 120.825 0.048 . 1 . . . . . 595 V N . 51427 1 390 . 1 . 1 88 88 LYS H H 1 8.209 0.005 . 1 . . . . . 596 K H . 51427 1 391 . 1 . 1 88 88 LYS C C 13 177.081 0.007 . 1 . . . . . 596 K C . 51427 1 392 . 1 . 1 88 88 LYS CA C 13 56.920 0.022 . 1 . . . . . 596 K CA . 51427 1 393 . 1 . 1 88 88 LYS CB C 13 32.656 0.040 . 1 . . . . . 596 K CB . 51427 1 394 . 1 . 1 88 88 LYS N N 15 123.492 0.015 . 1 . . . . . 596 K N . 51427 1 395 . 1 . 1 89 89 LEU H H 1 8.036 0.001 . 1 . . . . . 597 L H . 51427 1 396 . 1 . 1 89 89 LEU C C 13 177.131 0.003 . 1 . . . . . 597 L C . 51427 1 397 . 1 . 1 89 89 LEU CA C 13 55.310 0.117 . 1 . . . . . 597 L CA . 51427 1 398 . 1 . 1 89 89 LEU CB C 13 42.326 0.096 . 1 . . . . . 597 L CB . 51427 1 399 . 1 . 1 89 89 LEU N N 15 121.913 0.021 . 1 . . . . . 597 L N . 51427 1 400 . 1 . 1 90 90 MET H H 1 8.131 0.002 . 1 . . . . . 598 M H . 51427 1 401 . 1 . 1 90 90 MET CA C 13 53.952 0.000 . 1 . . . . . 598 M CA . 51427 1 402 . 1 . 1 90 90 MET CB C 13 32.773 0.000 . 1 . . . . . 598 M CB . 51427 1 403 . 1 . 1 90 90 MET N N 15 123.271 0.020 . 1 . . . . . 598 M N . 51427 1 404 . 1 . 1 91 91 MET H H 1 8.347 0.000 . 1 . . . . . 599 M H . 51427 1 405 . 1 . 1 91 91 MET C C 13 176.087 0.000 . 1 . . . . . 599 M C . 51427 1 406 . 1 . 1 91 91 MET CA C 13 55.466 0.018 . 1 . . . . . 599 M CA . 51427 1 407 . 1 . 1 91 91 MET CB C 13 33.069 0.061 . 1 . . . . . 599 M CB . 51427 1 408 . 1 . 1 91 91 MET N N 15 123.925 0.000 . 1 . . . . . 599 M N . 51427 1 409 . 1 . 1 92 92 SER H H 1 8.272 0.005 . 1 . . . . . 600 S H . 51427 1 410 . 1 . 1 92 92 SER C C 13 173.850 0.000 . 1 . . . . . 600 S C . 51427 1 411 . 1 . 1 92 92 SER CA C 13 58.399 0.013 . 1 . . . . . 600 S CA . 51427 1 412 . 1 . 1 92 92 SER CB C 13 63.980 0.041 . 1 . . . . . 600 S CB . 51427 1 413 . 1 . 1 92 92 SER N N 15 117.283 0.019 . 1 . . . . . 600 S N . 51427 1 414 . 1 . 1 93 93 THR H H 1 7.810 0.006 . 1 . . . . . 601 T H . 51427 1 415 . 1 . 1 93 93 THR CB C 13 70.722 0.000 . 1 . . . . . 601 T CB . 51427 1 416 . 1 . 1 93 93 THR N N 15 120.757 0.014 . 1 . . . . . 601 T N . 51427 1 stop_ save_