data_51505 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51505 _Entry.Title ; Backbone 1H, 13C and 15N Assignments of MAX(1-21) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-28 _Entry.Accession_date 2022-06-28 _Entry.Last_release_date 2022-06-28 _Entry.Original_release_date 2022-06-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Stefan Schutz . . . 0000-0002-5148-9999 51505 2 Wolfgang Jahnke . . . 0000-0002-7003-3305 51505 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Novartis Institutes for BioMedical Research, Chemical Biology and Therapeutics, Protein Sciences Basel' . 51505 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51505 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 51505 '15N chemical shifts' 24 51505 '1H chemical shifts' 24 51505 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 . . 2022-11-07 2022-06-28 update BMRB 'update entry citation' 51505 1 . . 2022-10-24 2022-06-28 original author 'original release' 51505 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51505 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36174765 _Citation.DOI 10.1016/j.jmb.2022.167833 _Citation.Full_citation . _Citation.Title ; The disordered MAX N-terminus modulates DNA binding of the transcription factor MYC:MAX ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 434 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 https://www.sciencedirect.com/science/article/pii/S0022283622004533?via%3Dihub _Citation.Page_first 167833 _Citation.Page_last 167833 _Citation.Year 2022 _Citation.Details 'The article number is 167833.' 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 Stefan Schutz . . . . 51505 1 2 Christian Bergsdorf . . . . 51505 1 3 Benedikt Goretzki . . . . 51505 1 4 Andreas Lingel . . . . 51505 1 5 Martin Renatus . . . . 51505 1 6 Alvar Gossert . . . . 51505 1 7 Wolfgang Jahnke . . . . 51505 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'intramolecular interaction, E-Box, bHLH-LZ, phosphorylation, intrinsically disordered region' 51505 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51505 _Assembly.ID 1 _Assembly.Name MAX(1-21) _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2434.4 _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 'MAX(1-21), trans' 1 $entity_1 . . yes native yes no . . . 51505 1 2 'MAX(1-21), cis' 1 $entity_1 . . yes native yes no . . . 51505 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51505 _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 ; MSDNDDIEVESDEEQPRFQS A ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2434.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA binding' 51505 1 'Transcription factor' 51505 1 'tumor suppressor' 51505 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 . MET . 51505 1 2 . SER . 51505 1 3 . ASP . 51505 1 4 . ASN . 51505 1 5 . ASP . 51505 1 6 . ASP . 51505 1 7 . ILE . 51505 1 8 . GLU . 51505 1 9 . VAL . 51505 1 10 . GLU . 51505 1 11 . SER . 51505 1 12 . ASP . 51505 1 13 . GLU . 51505 1 14 . GLU . 51505 1 15 . GLN . 51505 1 16 . PRO . 51505 1 17 . ARG . 51505 1 18 . PHE . 51505 1 19 . GLN . 51505 1 20 . SER . 51505 1 21 . ALA . 51505 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51505 1 . SER 2 2 51505 1 . ASP 3 3 51505 1 . ASN 4 4 51505 1 . ASP 5 5 51505 1 . ASP 6 6 51505 1 . ILE 7 7 51505 1 . GLU 8 8 51505 1 . VAL 9 9 51505 1 . GLU 10 10 51505 1 . SER 11 11 51505 1 . ASP 12 12 51505 1 . GLU 13 13 51505 1 . GLU 14 14 51505 1 . GLN 15 15 51505 1 . PRO 16 16 51505 1 . ARG 17 17 51505 1 . PHE 18 18 51505 1 . GLN 19 19 51505 1 . SER 20 20 51505 1 . ALA 21 21 51505 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 51505 _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 . . . . . . . . . . . . . 51505 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 51505 _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 . . pETM41-like . . 'TEV protease cleavable MBP tag' 51505 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51505 _Sample.ID 1 _Sample.Name MAX(1-21) _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 MAX(1-21) '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.05 . . mM . . . . 51505 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . v/v . . . . 51505 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51505 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51505 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51505 1 6 'magnesium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51505 1 7 EDTA 'natural abundance' . . . . . . 20 . . mM . . . . 51505 1 8 ATP 'natural abundance' . . . . . . 5 . . mM . . . . 51505 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 51505 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment buffer' _Sample_condition_list.Details 'suitable for in vitro phosphorylation' 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 pH 5.5 . pH 51505 1 pressure 1 . atm 51505 1 temperature 283 . K 51505 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51505 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51505 1 'data analysis' . 51505 1 processing . 51505 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51505 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51505 2 'data analysis' . 51505 2 'peak picking' . 51505 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 51505 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name av800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51505 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51505 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51505 1 3 '3D CBCANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51505 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51505 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51505 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 51505 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name none _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 TMS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . subtraction 2.66 51505 1 H 1 TMS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51505 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51505 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 51505 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignment of MAX(1-21)' _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 2 '3D CBCA(CO)NH' . . . 51505 1 3 '3D CBCANH' . . . 51505 1 4 '3D HN(CA)CO' . . . 51505 1 5 '3D HNCO' . . . 51505 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 . . 51505 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 179.2457498 0 . 1 . . . . . 1 MET C . 51505 1 2 . 1 . 1 1 1 MET CA C 13 54.70858044 0 . 1 . . . . . 1 MET CA . 51505 1 3 . 1 . 1 1 1 MET CB C 13 32.24848246 0 . 1 . . . . . 1 MET CB . 51505 1 4 . 1 . 1 2 2 SER H H 1 8.698754941 0.0007144612629 . 1 . . . . . 2 SER H . 51505 1 5 . 1 . 1 2 2 SER C C 13 173.7648625 0.0005139304791 . 1 . . . . . 2 SER C . 51505 1 6 . 1 . 1 2 2 SER CA C 13 57.72008535 0.004223264796 . 1 . . . . . 2 SER CA . 51505 1 7 . 1 . 1 2 2 SER CB C 13 63.62784862 0.004075768504 . 1 . . . . . 2 SER CB . 51505 1 8 . 1 . 1 2 2 SER N N 15 118.8255515 0.05591679627 . 1 . . . . . 2 SER N . 51505 1 9 . 1 . 1 3 3 ASP H H 1 8.417605235 0.000529136104 . 1 . . . . . 3 ASP H . 51505 1 10 . 1 . 1 3 3 ASP C C 13 175.7856955 0.006027726563 . 1 . . . . . 3 ASP C . 51505 1 11 . 1 . 1 3 3 ASP CA C 13 54.30715377 0.002458138146 . 1 . . . . . 3 ASP CA . 51505 1 12 . 1 . 1 3 3 ASP CB C 13 40.51421732 0.006184784905 . 1 . . . . . 3 ASP CB . 51505 1 13 . 1 . 1 3 3 ASP N N 15 122.0782359 0.05315235799 . 1 . . . . . 3 ASP N . 51505 1 14 . 1 . 1 4 4 ASN H H 1 8.162481797 0.0004933059587 . 1 . . . . . 4 ASN H . 51505 1 15 . 1 . 1 4 4 ASN C C 13 174.7158609 0.000360458615 . 1 . . . . . 4 ASN C . 51505 1 16 . 1 . 1 4 4 ASN CA C 13 52.91871704 0.01432787042 . 1 . . . . . 4 ASN CA . 51505 1 17 . 1 . 1 4 4 ASN CB C 13 38.65258578 0.00017546506 . 1 . . . . . 4 ASN CB . 51505 1 18 . 1 . 1 4 4 ASN N N 15 117.6217422 0.0566142573 . 1 . . . . . 4 ASN N . 51505 1 19 . 1 . 1 5 5 ASP H H 1 8.058093125 0.0003419027167 . 1 . . . . . 5 ASP H . 51505 1 20 . 1 . 1 5 5 ASP C C 13 175.6362836 0.0009081383395 . 1 . . . . . 5 ASP C . 51505 1 21 . 1 . 1 5 5 ASP CA C 13 54.23915872 0.002394800304 . 1 . . . . . 5 ASP CA . 51505 1 22 . 1 . 1 5 5 ASP CB C 13 40.5687457 0.009325253702 . 1 . . . . . 5 ASP CB . 51505 1 23 . 1 . 1 5 5 ASP N N 15 120.2304042 0.05168961748 . 1 . . . . . 5 ASP N . 51505 1 24 . 1 . 1 6 6 ASP H H 1 8.083920955 0.0004066886719 . 1 . . . . . 6 ASP H . 51505 1 25 . 1 . 1 6 6 ASP C C 13 175.7669183 0.0009089551909 . 1 . . . . . 6 ASP C . 51505 1 26 . 1 . 1 6 6 ASP CA C 13 53.98889201 0.02076024656 . 1 . . . . . 6 ASP CA . 51505 1 27 . 1 . 1 6 6 ASP CB C 13 40.47922328 0.01661932981 . 1 . . . . . 6 ASP CB . 51505 1 28 . 1 . 1 6 6 ASP N N 15 120.0466217 0.000002697398305 . 1 . . . . . 6 ASP N . 51505 1 29 . 1 . 1 7 7 ILE H H 1 7.804398079 0.0007503660808 . 1 . . . . . 7 ILE H . 51505 1 30 . 1 . 1 7 7 ILE C C 13 175.9677284 0.001492668179 . 1 . . . . . 7 ILE C . 51505 1 31 . 1 . 1 7 7 ILE CA C 13 60.61955841 0.01727796344 . 1 . . . . . 7 ILE CA . 51505 1 32 . 1 . 1 7 7 ILE CB C 13 38.35835201 0.02525036769 . 1 . . . . . 7 ILE CB . 51505 1 33 . 1 . 1 7 7 ILE N N 15 120.4503771 0.000001348699152 . 1 . . . . . 7 ILE N . 51505 1 34 . 1 . 1 8 8 GLU H H 1 8.315679693 0.0004177833735 . 1 . . . . . 8 GLU H . 51505 1 35 . 1 . 1 8 8 GLU C C 13 175.9830324 0.000486878526 . 1 . . . . . 8 GLU C . 51505 1 36 . 1 . 1 8 8 GLU CA C 13 55.9173333 0.04549977497 . 1 . . . . . 8 GLU CA . 51505 1 37 . 1 . 1 8 8 GLU CB C 13 29.73697643 0.02246653915 . 1 . . . . . 8 GLU CB . 51505 1 38 . 1 . 1 8 8 GLU N N 15 125.4642287 0.04441510344 . 1 . . . . . 8 GLU N . 51505 1 39 . 1 . 1 9 9 VAL H H 1 8.094670634 0.0003427748646 . 1 . . . . . 9 VAL H . 51505 1 40 . 1 . 1 9 9 VAL C C 13 175.8712674 0.001600401899 . 1 . . . . . 9 VAL C . 51505 1 41 . 1 . 1 9 9 VAL CA C 13 61.64358636 0.04018128415 . 1 . . . . . 9 VAL CA . 51505 1 42 . 1 . 1 9 9 VAL CB C 13 32.52932946 0.01770329154 . 1 . . . . . 9 VAL CB . 51505 1 43 . 1 . 1 9 9 VAL N N 15 122.2544585 0.000001907348633 . 1 . . . . . 9 VAL N . 51505 1 44 . 1 . 1 10 10 GLU H H 1 8.417390234 0.0004254334705 . 1 . . . . . 10 GLU H . 51505 1 45 . 1 . 1 10 10 GLU C C 13 176.1660666 0.002871479635 . 1 . . . . . 10 GLU C . 51505 1 46 . 1 . 1 10 10 GLU CA C 13 55.97948935 0.003009488585 . 1 . . . . . 10 GLU CA . 51505 1 47 . 1 . 1 10 10 GLU CB C 13 29.79389715 0.002528968524 . 1 . . . . . 10 GLU CB . 51505 1 48 . 1 . 1 10 10 GLU N N 15 125.2815797 0.04614801342 . 1 . . . . . 10 GLU N . 51505 1 49 . 1 . 1 11 11 SER H H 1 8.293709809 0.0005085827919 . 1 . . . . . 11 SER H . 51505 1 50 . 1 . 1 11 11 SER C C 13 174.0940951 0.00287576438 . 1 . . . . . 11 SER C . 51505 1 51 . 1 . 1 11 11 SER CA C 13 57.66564129 0.005484127105 . 1 . . . . . 11 SER CA . 51505 1 52 . 1 . 1 11 11 SER CB C 13 63.59954502 0.003673322716 . 1 . . . . . 11 SER CB . 51505 1 53 . 1 . 1 11 11 SER N N 15 117.334443 0.04601980352 . 1 . . . . . 11 SER N . 51505 1 54 . 1 . 1 12 12 ASP H H 1 8.334800016 0.0004599979724 . 1 . . . . . 12 ASP H . 51505 1 55 . 1 . 1 12 12 ASP C C 13 176.1289572 0.005444230238 . 1 . . . . . 12 ASP C . 51505 1 56 . 1 . 1 12 12 ASP CA C 13 53.8836433 0.003448959243 . 1 . . . . . 12 ASP CA . 51505 1 57 . 1 . 1 12 12 ASP CB C 13 40.57395152 0.000214100946 . 1 . . . . . 12 ASP CB . 51505 1 58 . 1 . 1 12 12 ASP N N 15 122.8447721 0.04528574796 . 1 . . . . . 12 ASP N . 51505 1 59 . 1 . 1 13 13 GLU H H 1 8.149227764 0.0003986337966 . 1 . . . . . 13 GLU H . 51505 1 60 . 1 . 1 13 13 GLU C C 13 176.313252 0.001681314567 . 1 . . . . . 13 GLU C . 51505 1 61 . 1 . 1 13 13 GLU CA C 13 56.14667378 0.003549215213 . 1 . . . . . 13 GLU CA . 51505 1 62 . 1 . 1 13 13 GLU CB C 13 29.86334718 0.002008185723 . 1 . . . . . 13 GLU CB . 51505 1 63 . 1 . 1 13 13 GLU N N 15 120.6232072 0.04799331302 . 1 . . . . . 13 GLU N . 51505 1 64 . 1 . 1 14 14 GLU H H 1 8.237166432 0.0003725947131 . 1 . . . . . 14 GLU H . 51505 1 65 . 1 . 1 14 14 GLU C C 13 176.1933634 0.0006684542684 . 1 . . . . . 14 GLU C . 51505 1 66 . 1 . 1 14 14 GLU CA C 13 56.06094154 0.003921028096 . 1 . . . . . 14 GLU CA . 51505 1 67 . 1 . 1 14 14 GLU CB C 13 29.77790557 0.01317929053 . 1 . . . . . 14 GLU CB . 51505 1 68 . 1 . 1 14 14 GLU N N 15 121.61896 0.06277740396 . 1 . . . . . 14 GLU N . 51505 1 69 . 1 . 1 15 15 GLN H H 1 8.183529344 0.0008072610512 . 1 . . . . . 15 GLN H . 51505 1 70 . 1 . 1 15 15 GLN C C 13 173.6315182 0 . 1 . . . . . 15 GLN C . 51505 1 71 . 1 . 1 15 15 GLN CA C 13 53.17619453 0 . 1 . . . . . 15 GLN CA . 51505 1 72 . 1 . 1 15 15 GLN CB C 13 28.26207788 0 . 1 . . . . . 15 GLN CB . 51505 1 73 . 1 . 1 15 15 GLN N N 15 122.2255407 0.0451336849 . 1 . . . . . 15 GLN N . 51505 1 74 . 1 . 1 16 16 PRO C C 13 176.5475014 0 . 1 . . . . . 16 PRO C . 51505 1 75 . 1 . 1 16 16 PRO CA C 13 62.69730953 0 . 1 . . . . . 16 PRO CA . 51505 1 76 . 1 . 1 16 16 PRO CB C 13 31.65471735 0 . 1 . . . . . 16 PRO CB . 51505 1 77 . 1 . 1 17 17 ARG H H 1 8.2714727 0.0004337319218 . 1 . . . . . 17 ARG H . 51505 1 78 . 1 . 1 17 17 ARG C C 13 175.8463734 0.000001907348633 . 1 . . . . . 17 ARG C . 51505 1 79 . 1 . 1 17 17 ARG CA C 13 55.53883667 0.01137750261 . 1 . . . . . 17 ARG CA . 51505 1 80 . 1 . 1 17 17 ARG CB C 13 30.43558484 0.002341590081 . 1 . . . . . 17 ARG CB . 51505 1 81 . 1 . 1 17 17 ARG N N 15 121.2539632 0.05329221248 . 1 . . . . . 17 ARG N . 51505 1 82 . 1 . 1 18 18 PHE H H 1 8.118775972 0.0002458751056 . 1 . . . . . 18 PHE H . 51505 1 83 . 1 . 1 18 18 PHE C C 13 175.2105582 0.001334453132 . 1 . . . . . 18 PHE C . 51505 1 84 . 1 . 1 18 18 PHE CA C 13 57.19923425 0.03079243847 . 1 . . . . . 18 PHE CA . 51505 1 85 . 1 . 1 18 18 PHE CB C 13 39.14547446 0.006003898715 . 1 . . . . . 18 PHE CB . 51505 1 86 . 1 . 1 18 18 PHE N N 15 121.0355867 0.000001907348633 . 1 . . . . . 18 PHE N . 51505 1 87 . 1 . 1 19 19 GLN H H 1 8.137837739 0.0004975328626 . 1 . . . . . 19 GLN H . 51505 1 88 . 1 . 1 19 19 GLN C C 13 175.0633136 0.0007613666535 . 1 . . . . . 19 GLN C . 51505 1 89 . 1 . 1 19 19 GLN CA C 13 54.99617938 0.007989351275 . 1 . . . . . 19 GLN CA . 51505 1 90 . 1 . 1 19 19 GLN CB C 13 29.36511705 0.0009272348359 . 1 . . . . . 19 GLN CB . 51505 1 91 . 1 . 1 19 19 GLN N N 15 122.41717 0.0458022672 . 1 . . . . . 19 GLN N . 51505 1 92 . 1 . 1 20 20 SER H H 1 8.171569099 0.001058968172 . 1 . . . . . 20 SER H . 51505 1 93 . 1 . 1 20 20 SER C C 13 173.0595029 0.003556332724 . 1 . . . . . 20 SER C . 51505 1 94 . 1 . 1 20 20 SER CA C 13 57.90468404 0.02031376776 . 1 . . . . . 20 SER CA . 51505 1 95 . 1 . 1 20 20 SER CB C 13 63.56072249 0.008261402604 . 1 . . . . . 20 SER CB . 51505 1 96 . 1 . 1 20 20 SER N N 15 118.0056541 0.05608971891 . 1 . . . . . 20 SER N . 51505 1 97 . 1 . 1 21 21 ALA H H 1 7.919507159 0.000764139766 . 1 . . . . . 21 ALA H . 51505 1 98 . 1 . 1 21 21 ALA C C 13 175.4364928 0 . 1 . . . . . 21 ALA C . 51505 1 99 . 1 . 1 21 21 ALA CA C 13 53.37759548 0 . 1 . . . . . 21 ALA CA . 51505 1 100 . 1 . 1 21 21 ALA CB C 13 19.68670595 0 . 1 . . . . . 21 ALA CB . 51505 1 101 . 1 . 1 21 21 ALA N N 15 131.411098 0.000001907348633 . 1 . . . . . 21 ALA N . 51505 1 102 . 2 . 1 12 12 ASP C C 13 176.0374545 0 . 1 . . . . . 12 ASP C . 51505 1 103 . 2 . 1 12 12 ASP CA C 13 53.79052619 0 . 1 . . . . . 12 ASP CA . 51505 1 104 . 2 . 1 12 12 ASP CB C 13 40.53605617 0 . 1 . . . . . 12 ASP CB . 51505 1 105 . 2 . 1 13 13 GLU H H 1 8.113364183 0.0009422958523 . 1 . . . . . 13 GLU H . 51505 1 106 . 2 . 1 13 13 GLU C C 13 176.1298524 0 . 1 . . . . . 13 GLU C . 51505 1 107 . 2 . 1 13 13 GLU CA C 13 56.15091126 0 . 1 . . . . . 13 GLU CA . 51505 1 108 . 2 . 1 13 13 GLU CB C 13 30.00510739 0 . 1 . . . . . 13 GLU CB . 51505 1 109 . 2 . 1 13 13 GLU N N 15 120.5082188 0.06867716963 . 1 . . . . . 13 GLU N . 51505 1 110 . 2 . 1 14 14 GLU C C 13 175.0623825 0 . 1 . . . . . 14 GLU C . 51505 1 111 . 2 . 1 14 14 GLU CA C 13 56.18728412 0 . 1 . . . . . 14 GLU CA . 51505 1 112 . 2 . 1 14 14 GLU CB C 13 29.62700299 0 . 1 . . . . . 14 GLU CB . 51505 1 113 . 2 . 1 15 15 GLN H H 1 7.947554772 0.0002270563507 . 1 . . . . . 15 GLN H . 51505 1 114 . 2 . 1 15 15 GLN C C 13 174.0616235 0 . 1 . . . . . 15 GLN C . 51505 1 115 . 2 . 1 15 15 GLN CA C 13 52.57620922 0 . 1 . . . . . 15 GLN CA . 51505 1 116 . 2 . 1 15 15 GLN CB C 13 29.54156211 0 . 1 . . . . . 15 GLN CB . 51505 1 117 . 2 . 1 15 15 GLN N N 15 120.0155072 0.04493908512 . 1 . . . . . 15 GLN N . 51505 1 118 . 2 . 1 16 16 PRO C C 13 175.5264531 0 . 1 . . . . . 16 PRO C . 51505 1 119 . 2 . 1 16 16 PRO CA C 13 61.88064748 0 . 1 . . . . . 16 PRO CA . 51505 1 120 . 2 . 1 16 16 PRO CB C 13 33.95821007 0 . 1 . . . . . 16 PRO CB . 51505 1 121 . 2 . 1 17 17 ARG H H 1 8.238647225 0.0002766006443 . 1 . . . . . 17 ARG H . 51505 1 122 . 2 . 1 17 17 ARG C C 13 175.9504278 0.02171143896 . 1 . . . . . 17 ARG C . 51505 1 123 . 2 . 1 17 17 ARG CA C 13 55.67871998 0.02040640973 . 1 . . . . . 17 ARG CA . 51505 1 124 . 2 . 1 17 17 ARG CB C 13 30.36214445 0.01446436887 . 1 . . . . . 17 ARG CB . 51505 1 125 . 2 . 1 17 17 ARG N N 15 120.8894791 0.05723073309 . 1 . . . . . 17 ARG N . 51505 1 126 . 2 . 1 18 18 PHE H H 1 8.346862272 0.0005428033698 . 1 . . . . . 18 PHE H . 51505 1 127 . 2 . 1 18 18 PHE C C 13 175.1858646 0.0000415696997 . 1 . . . . . 18 PHE C . 51505 1 128 . 2 . 1 18 18 PHE CA C 13 57.34792998 0.005820356195 . 1 . . . . . 18 PHE CA . 51505 1 129 . 2 . 1 18 18 PHE CB C 13 39.18196621 0.05417419392 . 1 . . . . . 18 PHE CB . 51505 1 130 . 2 . 1 18 18 PHE N N 15 121.8920664 0.05878537685 . 1 . . . . . 18 PHE N . 51505 1 131 . 2 . 1 19 19 GLN H H 1 8.150730075 0.0005665520157 . 1 . . . . . 19 GLN H . 51505 1 132 . 2 . 1 19 19 GLN C C 13 174.9339541 0 . 1 . . . . . 19 GLN C . 51505 1 133 . 2 . 1 19 19 GLN CA C 13 54.9535 0 . 1 . . . . . 19 GLN CA . 51505 1 134 . 2 . 1 19 19 GLN CB C 13 29.43146393 0 . 1 . . . . . 19 GLN CB . 51505 1 135 . 2 . 1 19 19 GLN N N 15 122.8946534 0 . 1 . . . . . 19 GLN N . 51505 1 stop_ save_