data_51497 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51497 _Entry.Title ; Nervy homology 2 domain (NHR2) from AML-ETO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-20 _Entry.Accession_date 2022-06-20 _Entry.Last_release_date 2022-06-29 _Entry.Original_release_date 2022-06-29 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Nervy homology 2 domain (NHR2) from AML-ETO. Sequence numbers are based on the AML-ETO fusion protein.' _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 Mohanraj Gopalswamy . . . . 51497 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Heinrich-Heine-Universitat Dusseldorf' . 51497 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51497 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 63 51497 '15N chemical shifts' 21 51497 '1H chemical shifts' 21 51497 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 . . 2022-10-11 . original BMRB . 51497 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51497 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35986043 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Biophysical and pharmacokinetic characterization of a small-molecule inhibitor of RUNX1/ETO tetramerization with anti-leukemic effects ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 14158 _Citation.Page_last 14158 _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 Mohanraj Gopalswamy M. . . . 51497 1 2 Tobias Kroeger T. . . . 51497 1 3 David Bickel D. . . . 51497 1 4 Benedikt Frieg B. . . . 51497 1 5 Shahina Akter S. . . . 51497 1 6 Stephan Schott-Verdugo S. . . . 51497 1 7 Aldino Viegas A. . . . 51497 1 8 Thomas Pauly T. . . . 51497 1 9 Manuela Mayer M. . . . 51497 1 10 Julia Przibilla J. . . . 51497 1 11 Jens Reiners J. . . . 51497 1 12 Luitgard Nagel-Steger L. . . . 51497 1 13 Sander Smits . . . . 51497 1 14 Georg Groth G. . . . 51497 1 15 Manuel Etzkorn M. . . . 51497 1 16 Holger Gohlke H. . . . 51497 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51497 _Assembly.ID 1 _Assembly.Name NHR2 _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 NHR2 1 $entity_1 . . yes native no no . . . 51497 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Cancer forming domain' 51497 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51497 _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 ; QEEMIDHRLTDREWAEEWKH LDHLLNCIMDMVEKTRRSLT VLRRCQEADREELNYWIRRY SDAEDLKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 485-552 _Entity.Polymer_author_seq_details ; AML/ETO (752 amino acid) is an oncogenic homotetrameric fusion protein and NHR2 (485-552) is one of the domains in the fusion protein. The author numbering of amino acid sequence is based on the full protein. ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment NHR2 _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_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 'Q06455 (MTG8_HUMAN)' . 'Protein ETO (AML-ETO fusion protein)' . . . . . . . . . . . . . . 51497 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 1 485 GLN . 51497 1 2 486 GLU . 51497 1 3 487 GLU . 51497 1 4 488 MET . 51497 1 5 489 ILE . 51497 1 6 490 ASP . 51497 1 7 491 HIS . 51497 1 8 492 ARG . 51497 1 9 493 LEU . 51497 1 10 494 THR . 51497 1 11 495 ASP . 51497 1 12 496 ARG . 51497 1 13 497 GLU . 51497 1 14 498 TRP . 51497 1 15 499 ALA . 51497 1 16 500 GLU . 51497 1 17 501 GLU . 51497 1 18 502 TRP . 51497 1 19 503 LYS . 51497 1 20 504 HIS . 51497 1 21 505 LEU . 51497 1 22 506 ASP . 51497 1 23 507 HIS . 51497 1 24 508 LEU . 51497 1 25 509 LEU . 51497 1 26 510 ASN . 51497 1 27 511 CYS . 51497 1 28 512 ILE . 51497 1 29 513 MET . 51497 1 30 514 ASP . 51497 1 31 515 MET . 51497 1 32 516 VAL . 51497 1 33 517 GLU . 51497 1 34 518 LYS . 51497 1 35 519 THR . 51497 1 36 520 ARG . 51497 1 37 521 ARG . 51497 1 38 522 SER . 51497 1 39 523 LEU . 51497 1 40 524 THR . 51497 1 41 525 VAL . 51497 1 42 526 LEU . 51497 1 43 527 ARG . 51497 1 44 528 ARG . 51497 1 45 529 CYS . 51497 1 46 530 GLN . 51497 1 47 531 GLU . 51497 1 48 532 ALA . 51497 1 49 533 ASP . 51497 1 50 534 ARG . 51497 1 51 535 GLU . 51497 1 52 536 GLU . 51497 1 53 537 LEU . 51497 1 54 538 ASN . 51497 1 55 539 TYR . 51497 1 56 540 TRP . 51497 1 57 541 ILE . 51497 1 58 542 ARG . 51497 1 59 543 ARG . 51497 1 60 544 TYR . 51497 1 61 545 SER . 51497 1 62 546 ASP . 51497 1 63 547 ALA . 51497 1 64 548 GLU . 51497 1 65 549 ASP . 51497 1 66 550 LEU . 51497 1 67 551 LYS . 51497 1 68 552 LYS . 51497 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 . GLN 1 1 51497 1 . GLU 2 2 51497 1 . GLU 3 3 51497 1 . MET 4 4 51497 1 . ILE 5 5 51497 1 . ASP 6 6 51497 1 . HIS 7 7 51497 1 . ARG 8 8 51497 1 . LEU 9 9 51497 1 . THR 10 10 51497 1 . ASP 11 11 51497 1 . ARG 12 12 51497 1 . GLU 13 13 51497 1 . TRP 14 14 51497 1 . ALA 15 15 51497 1 . GLU 16 16 51497 1 . GLU 17 17 51497 1 . TRP 18 18 51497 1 . LYS 19 19 51497 1 . HIS 20 20 51497 1 . LEU 21 21 51497 1 . ASP 22 22 51497 1 . HIS 23 23 51497 1 . LEU 24 24 51497 1 . LEU 25 25 51497 1 . ASN 26 26 51497 1 . CYS 27 27 51497 1 . ILE 28 28 51497 1 . MET 29 29 51497 1 . ASP 30 30 51497 1 . MET 31 31 51497 1 . VAL 32 32 51497 1 . GLU 33 33 51497 1 . LYS 34 34 51497 1 . THR 35 35 51497 1 . ARG 36 36 51497 1 . ARG 37 37 51497 1 . SER 38 38 51497 1 . LEU 39 39 51497 1 . THR 40 40 51497 1 . VAL 41 41 51497 1 . LEU 42 42 51497 1 . ARG 43 43 51497 1 . ARG 44 44 51497 1 . CYS 45 45 51497 1 . GLN 46 46 51497 1 . GLU 47 47 51497 1 . ALA 48 48 51497 1 . ASP 49 49 51497 1 . ARG 50 50 51497 1 . GLU 51 51 51497 1 . GLU 52 52 51497 1 . LEU 53 53 51497 1 . ASN 54 54 51497 1 . TYR 55 55 51497 1 . TRP 56 56 51497 1 . ILE 57 57 51497 1 . ARG 58 58 51497 1 . ARG 59 59 51497 1 . TYR 60 60 51497 1 . SER 61 61 51497 1 . ASP 62 62 51497 1 . ALA 63 63 51497 1 . GLU 64 64 51497 1 . ASP 65 65 51497 1 . LEU 66 66 51497 1 . LYS 67 67 51497 1 . LYS 68 68 51497 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 51497 _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 . . . . . . . . . . . . . 51497 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 51497 _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 . . pETSUMO . . . 51497 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51497 _Sample.ID 1 _Sample.Name NHR2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'residues from 485 to 552 of NHR2 domain from AML-ETO fusion protein' _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 NHR2 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 335 . . uM . . . . 51497 1 2 'Sodium Chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51497 1 3 'Sodium Phophate' 'natural abundance' . . . . . . 50 . . mM . . . . 51497 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 51497 _Sample_condition_list.ID 1 _Sample_condition_list.Name '308 K' _Sample_condition_list.Details '50mM Sodium Chloride , 50 mM Sodium Phophate' 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' 0.05 . M 51497 1 pH 6.5 . pH 51497 1 pressure 1 . atm 51497 1 temperature 308 . K 51497 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51497 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51497 1 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 51497 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 750 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 51497 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51497 1 2 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51497 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51497 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51497 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 51497 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 external indirect . . . . . . 51497 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51497 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 51497 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 51497 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name NHR2 _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 TROSY' . . . 51497 1 2 '3D CBCACONH' . . . 51497 1 3 '3D CBCA(CO)NH' . . . 51497 1 4 '3D HNCO' . . . 51497 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 . . 51497 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 GLN H H 1 7.83 . . . . . . . . 485 GLN HN . 51497 1 2 . 1 . 1 1 1 GLN C C 13 170.943 . . . . . . . . 485 GLN CO . 51497 1 3 . 1 . 1 1 1 GLN CA C 13 59.301 . . . . . . . . 485 GLN CA . 51497 1 4 . 1 . 1 1 1 GLN CB C 13 27.053 . . . . . . . . 485 GLN CB . 51497 1 5 . 1 . 1 1 1 GLN N N 15 126.059 . . . . . . . . 485 GLN N . 51497 1 6 . 1 . 1 2 2 GLU H H 1 8.432 . . . . . . . . 486 GLU HN . 51497 1 7 . 1 . 1 2 2 GLU C C 13 177.847 . . . . . . . . 486 GLU CO . 51497 1 8 . 1 . 1 2 2 GLU CA C 13 56.296 . . . . . . . . 486 GLU CA . 51497 1 9 . 1 . 1 2 2 GLU CB C 13 29.237 . . . . . . . . 486 GLU CB . 51497 1 10 . 1 . 1 2 2 GLU N N 15 121.365 . . . . . . . . 486 GLU N . 51497 1 11 . 1 . 1 3 3 GLU H H 1 8.489 . . . . . . . . 487 GLU HN . 51497 1 12 . 1 . 1 3 3 GLU C C 13 176.34 . . . . . . . . 487 GLU CO . 51497 1 13 . 1 . 1 3 3 GLU CA C 13 56.159 . . . . . . . . 487 GLU CA . 51497 1 14 . 1 . 1 3 3 GLU CB C 13 29.251 . . . . . . . . 487 GLU CB . 51497 1 15 . 1 . 1 3 3 GLU N N 15 121.876 . . . . . . . . 487 GLU N . 51497 1 16 . 1 . 1 4 4 MET H H 1 8.217 . . . . . . . . 488 MET HN . 51497 1 17 . 1 . 1 4 4 MET C C 13 176.172 . . . . . . . . 488 MET CO . 51497 1 18 . 1 . 1 4 4 MET CA C 13 54.95 . . . . . . . . 488 MET CA . 51497 1 19 . 1 . 1 4 4 MET CB C 13 32.065 . . . . . . . . 488 MET CB . 51497 1 20 . 1 . 1 4 4 MET N N 15 121.76 . . . . . . . . 488 MET N . 51497 1 21 . 1 . 1 5 5 ILE H H 1 7.903 . . . . . . . . 489 ILE HN . 51497 1 22 . 1 . 1 5 5 ILE C C 13 175.787 . . . . . . . . 489 ILE CO . 51497 1 23 . 1 . 1 5 5 ILE CA C 13 60.406 . . . . . . . . 489 ILE CA . 51497 1 24 . 1 . 1 5 5 ILE CB C 13 37.915 . . . . . . . . 489 ILE CB . 51497 1 25 . 1 . 1 5 5 ILE N N 15 122.125 . . . . . . . . 489 ILE N . 51497 1 26 . 1 . 1 6 6 ASP H H 1 8.223 . . . . . . . . 490 ASP HN . 51497 1 27 . 1 . 1 6 6 ASP C C 13 175.777 . . . . . . . . 490 ASP CO . 51497 1 28 . 1 . 1 6 6 ASP CA C 13 54.111 . . . . . . . . 490 ASP CA . 51497 1 29 . 1 . 1 6 6 ASP CB C 13 40.75 . . . . . . . . 490 ASP CB . 51497 1 30 . 1 . 1 6 6 ASP N N 15 124.825 . . . . . . . . 490 ASP N . 51497 1 31 . 1 . 1 7 7 HIS H H 1 7.678 . . . . . . . . 491 HIS HN . 51497 1 32 . 1 . 1 7 7 HIS C C 13 175.428 . . . . . . . . 491 HIS CO . 51497 1 33 . 1 . 1 7 7 HIS CA C 13 54.384 . . . . . . . . 491 HIS CA . 51497 1 34 . 1 . 1 7 7 HIS CB C 13 29.195 . . . . . . . . 491 HIS CB . 51497 1 35 . 1 . 1 7 7 HIS N N 15 117.015 . . . . . . . . 491 HIS N . 51497 1 36 . 1 . 1 8 8 ARG H H 1 8.231 . . . . . . . . 492 ARG HN . 51497 1 37 . 1 . 1 8 8 ARG C C 13 173.158 . . . . . . . . 492 ARG C . 51497 1 38 . 1 . 1 8 8 ARG CA C 13 54.657 . . . . . . . . 492 ARG CA . 51497 1 39 . 1 . 1 8 8 ARG CB C 13 29.151 . . . . . . . . 492 ARG CB . 51497 1 40 . 1 . 1 8 8 ARG N N 15 123.033 . . . . . . . . 492 ARG N . 51497 1 41 . 1 . 1 9 9 LEU H H 1 7.998 . . . . . . . . 493 LEU HN . 51497 1 42 . 1 . 1 9 9 LEU C C 13 175.999 . . . . . . . . 493 LEU C . 51497 1 43 . 1 . 1 9 9 LEU CA C 13 54.454 . . . . . . . . 493 LEU CA . 51497 1 44 . 1 . 1 9 9 LEU CB C 13 40.207 . . . . . . . . 493 LEU CB . 51497 1 45 . 1 . 1 9 9 LEU N N 15 125.608 . . . . . . . . 493 LEU N . 51497 1 46 . 1 . 1 10 10 THR H H 1 9.063 . . . . . . . . 494 THR HN . 51497 1 47 . 1 . 1 10 10 THR C C 13 179.202 . . . . . . . . 494 THR CO . 51497 1 48 . 1 . 1 10 10 THR CA C 13 60.739 . . . . . . . . 494 THR CA . 51497 1 49 . 1 . 1 10 10 THR CB C 13 70.697 . . . . . . . . 494 THR CB . 51497 1 50 . 1 . 1 10 10 THR N N 15 114.507 . . . . . . . . 494 THR N . 51497 1 51 . 1 . 1 11 11 ASP H H 1 8.891 . . . . . . . . 495 ASP HN . 51497 1 52 . 1 . 1 11 11 ASP C C 13 175.385 . . . . . . . . 495 ASP CO . 51497 1 53 . 1 . 1 11 11 ASP CA C 13 58.294 . . . . . . . . 495 ASP CA . 51497 1 54 . 1 . 1 11 11 ASP CB C 13 39.089 . . . . . . . . 495 ASP CB . 51497 1 55 . 1 . 1 11 11 ASP N N 15 121.09 . . . . . . . . 495 ASP N . 51497 1 56 . 1 . 1 35 35 THR H H 1 7.803 . . . . . . . . 519 THR HN . 51497 1 57 . 1 . 1 35 35 THR C C 13 178.609 . . . . . . . . 519 THR C . 51497 1 58 . 1 . 1 35 35 THR CA C 13 66.42 . . . . . . . . 519 THR CA . 51497 1 59 . 1 . 1 35 35 THR CB C 13 68.374 . . . . . . . . 519 THR CB . 51497 1 60 . 1 . 1 35 35 THR N N 15 116.297 . . . . . . . . 519 THR N . 51497 1 61 . 1 . 1 60 60 TYR H H 1 7.806 . . . . . . . . 544 TYR HN . 51497 1 62 . 1 . 1 60 60 TYR C C 13 178.244 . . . . . . . . 544 TYR CO . 51497 1 63 . 1 . 1 60 60 TYR CA C 13 59.745 . . . . . . . . 544 TYR CA . 51497 1 64 . 1 . 1 60 60 TYR CB C 13 38.545 . . . . . . . . 544 TYR CB . 51497 1 65 . 1 . 1 60 60 TYR N N 15 116.716 . . . . . . . . 544 TYR N . 51497 1 66 . 1 . 1 61 61 SER H H 1 7.901 . . . . . . . . 545 SER HN . 51497 1 67 . 1 . 1 61 61 SER C C 13 176.667 . . . . . . . . 545 SER CO . 51497 1 68 . 1 . 1 61 61 SER CA C 13 60.12 . . . . . . . . 545 SER CA . 51497 1 69 . 1 . 1 61 61 SER CB C 13 63.293 . . . . . . . . 545 SER CB . 51497 1 70 . 1 . 1 61 61 SER N N 15 116.054 . . . . . . . . 545 SER N . 51497 1 71 . 1 . 1 62 62 ASP H H 1 8.317 . . . . . . . . 546 ASP HN . 51497 1 72 . 1 . 1 62 62 ASP C C 13 175.236 . . . . . . . . 546 ASP CO . 51497 1 73 . 1 . 1 62 62 ASP CA C 13 54.657 . . . . . . . . 546 ASP CA . 51497 1 74 . 1 . 1 62 62 ASP CB C 13 40.238 . . . . . . . . 546 ASP CB . 51497 1 75 . 1 . 1 62 62 ASP N N 15 121.902 . . . . . . . . 546 ASP N . 51497 1 76 . 1 . 1 63 63 ALA H H 1 7.828 . . . . . . . . 547 ALA HN . 51497 1 77 . 1 . 1 63 63 ALA C C 13 176.706 . . . . . . . . 547 ALA CO . 51497 1 78 . 1 . 1 63 63 ALA CA C 13 52.788 . . . . . . . . 547 ALA CA . 51497 1 79 . 1 . 1 63 63 ALA CB C 13 18.473 . . . . . . . . 547 ALA CB . 51497 1 80 . 1 . 1 63 63 ALA N N 15 123.513 . . . . . . . . 547 ALA N . 51497 1 81 . 1 . 1 64 64 GLU H H 1 8.155 . . . . . . . . 548 GLU HN . 51497 1 82 . 1 . 1 64 64 GLU C C 13 178.627 . . . . . . . . 548 GLU CO . 51497 1 83 . 1 . 1 64 64 GLU CA C 13 56.849 . . . . . . . . 548 GLU CA . 51497 1 84 . 1 . 1 64 64 GLU CB C 13 29.301 . . . . . . . . 548 GLU CB . 51497 1 85 . 1 . 1 64 64 GLU N N 15 119.675 . . . . . . . . 548 GLU N . 51497 1 86 . 1 . 1 65 65 ASP H H 1 8.156 . . . . . . . . 549 ASP HN . 51497 1 87 . 1 . 1 65 65 ASP C C 13 176.986 . . . . . . . . 549 ASP CO . 51497 1 88 . 1 . 1 65 65 ASP CA C 13 54.384 . . . . . . . . 549 ASP CA . 51497 1 89 . 1 . 1 65 65 ASP CB C 13 40.452 . . . . . . . . 549 ASP CB . 51497 1 90 . 1 . 1 65 65 ASP N N 15 120.481 . . . . . . . . 549 ASP N . 51497 1 91 . 1 . 1 66 66 LEU H H 1 7.799 . . . . . . . . 550 LEU NH . 51497 1 92 . 1 . 1 66 66 LEU C C 13 176.381 . . . . . . . . 550 LEU CO . 51497 1 93 . 1 . 1 66 66 LEU CA C 13 54.93 . . . . . . . . 550 LEU CA . 51497 1 94 . 1 . 1 66 66 LEU CB C 13 41.271 . . . . . . . . 550 LEU CB . 51497 1 95 . 1 . 1 66 66 LEU N N 15 121.52 . . . . . . . . 550 LEU N . 51497 1 96 . 1 . 1 67 67 LYS H H 1 7.975 . . . . . . . . 551 LYS NH . 51497 1 97 . 1 . 1 67 67 LYS C C 13 177.356 . . . . . . . . 551 LYS CO . 51497 1 98 . 1 . 1 67 67 LYS CA C 13 55.859 . . . . . . . . 551 LYS CA . 51497 1 99 . 1 . 1 67 67 LYS CB C 13 31.71 . . . . . . . . 551 LYS CB . 51497 1 100 . 1 . 1 67 67 LYS N N 15 122.167 . . . . . . . . 551 LYS N . 51497 1 101 . 1 . 1 68 68 LYS H H 1 7.687 . . . . . . . . 552 LYS NH . 51497 1 102 . 1 . 1 68 68 LYS C C 13 175.605 . . . . . . . . 552 LYS CO . 51497 1 103 . 1 . 1 68 68 LYS CA C 13 57.197 . . . . . . . . 552 LYS CA . 51497 1 104 . 1 . 1 68 68 LYS CB C 13 32.872 . . . . . . . . 552 LYS CB . 51497 1 105 . 1 . 1 68 68 LYS N N 15 128.063 . . . . . . . . 552 LYS N . 51497 1 stop_ save_