data_34697 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34697 _Entry.Title ; Conformational ensemble of solnatide in solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-20 _Entry.Accession_date 2021-12-20 _Entry.Last_release_date 2022-01-21 _Entry.Original_release_date 2022-01-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 M. Macias M. J. . . 34697 2 P. Martin-Malpartida P. . . . 34697 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34697 solnatide . 34697 'synthetic peptide' . 34697 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34697 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 55 34697 '1H chemical shifts' 101 34697 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 . . 2022-06-03 . original BMRB . 34697 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QLF 'BMRB Entry Tracking System' 34697 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34697 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35601958 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational ensemble of the TNF-derived peptide solnatide in solution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Comput. Struct. Biotechnol. J.' _Citation.Journal_name_full 'Computational and structural biotechnology journal' _Citation.Journal_volume 20 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2001-0370 _Citation.Journal_CSD 0353 _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 2082 _Citation.Page_last 2090 _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 Pau Martin-Malpartida P. . . . 34697 1 2 Silvia Arrastia-Casado S. . . . 34697 1 3 Josep Farrera-Sinfreu J. . . . 34697 1 4 Rudolf Lucas R. . . . 34697 1 5 Hendrik Fischer H. . . . 34697 1 6 Bernhard Fischer B. . . . 34697 1 7 Douglas Eaton D. C. . . 34697 1 8 Susan Tzotzos S. . . . 34697 1 9 Maria Macias M. J. . . 34697 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34697 _Assembly.ID 1 _Assembly.Name 'Tumor necrosis factor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 unit_1 1 $entity_1 A A yes . . . . . . 34697 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34697 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGQRETPEGAEAKPWYC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1927.121 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'SOlnatide, a peptide derived from hTNF with ENac activating effect.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Cachectin common 34697 1 TNF-a common 34697 1 TNF-alpha common 34697 1 'Tumor necrosis factor ligand superfamily member 2' common 34697 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 . CYS . 34697 1 2 . GLY . 34697 1 3 . GLN . 34697 1 4 . ARG . 34697 1 5 . GLU . 34697 1 6 . THR . 34697 1 7 . PRO . 34697 1 8 . GLU . 34697 1 9 . GLY . 34697 1 10 . ALA . 34697 1 11 . GLU . 34697 1 12 . ALA . 34697 1 13 . LYS . 34697 1 14 . PRO . 34697 1 15 . TRP . 34697 1 16 . TYR . 34697 1 17 . CYS . 34697 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 . CYS 1 1 34697 1 . GLY 2 2 34697 1 . GLN 3 3 34697 1 . ARG 4 4 34697 1 . GLU 5 5 34697 1 . THR 6 6 34697 1 . PRO 7 7 34697 1 . GLU 8 8 34697 1 . GLY 9 9 34697 1 . ALA 10 10 34697 1 . GLU 11 11 34697 1 . ALA 12 12 34697 1 . LYS 13 13 34697 1 . PRO 14 14 34697 1 . TRP 15 15 34697 1 . TYR 16 16 34697 1 . CYS 17 17 34697 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34697 _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 . . . . . . . . . . . . . 34697 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34697 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34697 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34697 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM solnatide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 solnatide 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34697 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 34697 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . mM 34697 1 pH 5 . pH 34697 1 pressure 1 . atm 34697 1 temperature 290 . K 34697 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34697 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34697 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34697 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34697 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34697 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34697 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34697 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34697 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34697 3 'peak picking' . 34697 3 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 34697 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34697 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 34697 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34697 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34697 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34697 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 34697 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34697 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 34697 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY' . . . 34697 1 2 '2D NOESY' . . . 34697 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 CYS HA H 1 4.154 0.000 . . . . . . A 1 CYS HA . 34697 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.093 0.000 . . . . . . A 1 CYS HB2 . 34697 1 3 . 1 . 1 1 1 CYS HB3 H 1 2.867 0.001 . . . . . . A 1 CYS HB3 . 34697 1 4 . 1 . 1 1 1 CYS CA C 13 54.16 0.000 . . . . . . A 1 CYS CA . 34697 1 5 . 1 . 1 1 1 CYS CB C 13 38.05 0.000 . . . . . . A 1 CYS CB . 34697 1 6 . 1 . 1 2 2 GLY H H 1 8.774 0.000 . . . . . . A 2 GLY H . 34697 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.753 0.000 . . . . . . A 2 GLY HA2 . 34697 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.785 0.000 . . . . . . A 2 GLY HA3 . 34697 1 9 . 1 . 1 2 2 GLY CA C 13 42.78 0.000 . . . . . . A 2 GLY CA . 34697 1 10 . 1 . 1 3 3 GLN H H 1 8.253 0.000 . . . . . . A 3 GLN H . 34697 1 11 . 1 . 1 3 3 GLN HA H 1 4.044 0.003 . . . . . . A 3 GLN HA . 34697 1 12 . 1 . 1 3 3 GLN HB2 H 1 1.729 0.000 . . . . . . A 3 GLN HB2 . 34697 1 13 . 1 . 1 3 3 GLN HB3 H 1 1.816 0.072 . . . . . . A 3 GLN HB3 . 34697 1 14 . 1 . 1 3 3 GLN HG2 H 1 3.386 0.928 . . . . . . A 3 GLN HG2 . 34697 1 15 . 1 . 1 3 3 GLN HE21 H 1 7.355 0.000 . . . . . . A 3 GLN HE21 . 34697 1 16 . 1 . 1 3 3 GLN HE22 H 1 6.684 0.011 . . . . . . A 3 GLN HE22 . 34697 1 17 . 1 . 1 3 3 GLN CA C 13 53.96 0.000 . . . . . . A 3 GLN CA . 34697 1 18 . 1 . 1 3 3 GLN CB C 13 26.59 0.000 . . . . . . A 3 GLN CB . 34697 1 19 . 1 . 1 3 3 GLN CG C 13 30.97 0.000 . . . . . . A 3 GLN CG . 34697 1 20 . 1 . 1 4 4 ARG H H 1 8.234 0.000 . . . . . . A 4 ARG H . 34697 1 21 . 1 . 1 4 4 ARG HA H 1 3.965 0.000 . . . . . . A 4 ARG HA . 34697 1 22 . 1 . 1 4 4 ARG HB2 H 1 1.233 0.000 . . . . . . A 4 ARG HB2 . 34697 1 23 . 1 . 1 4 4 ARG HB3 H 1 1.374 0.000 . . . . . . A 4 ARG HB3 . 34697 1 24 . 1 . 1 4 4 ARG HG2 H 1 1.504 0.000 . . . . . . A 4 ARG HG2 . 34697 1 25 . 1 . 1 4 4 ARG HD2 H 1 2.770 0.000 . . . . . . A 4 ARG HD2 . 34697 1 26 . 1 . 1 4 4 ARG HE H 1 6.879 0.000 . . . . . . A 4 ARG HE . 34697 1 27 . 1 . 1 4 4 ARG CA C 13 54.18 0.000 . . . . . . A 4 ARG CA . 34697 1 28 . 1 . 1 4 4 ARG CB C 13 28.09 0.000 . . . . . . A 4 ARG CB . 34697 1 29 . 1 . 1 4 4 ARG CG C 13 24.66 0.000 . . . . . . A 4 ARG CG . 34697 1 30 . 1 . 1 4 4 ARG CD C 13 40.34 0.000 . . . . . . A 4 ARG CD . 34697 1 31 . 1 . 1 5 5 GLU H H 1 8.237 0.000 . . . . . . A 5 GLU H . 34697 1 32 . 1 . 1 5 5 GLU HA H 1 4.145 0.000 . . . . . . A 5 GLU HA . 34697 1 33 . 1 . 1 5 5 GLU HB2 H 1 1.679 0.000 . . . . . . A 5 GLU HB2 . 34697 1 34 . 1 . 1 5 5 GLU HB3 H 1 1.804 0.000 . . . . . . A 5 GLU HB3 . 34697 1 35 . 1 . 1 5 5 GLU HG2 H 1 2.053 0.000 . . . . . . A 5 GLU HG2 . 34697 1 36 . 1 . 1 5 5 GLU HG3 H 1 2.119 0.000 . . . . . . A 5 GLU HG3 . 34697 1 37 . 1 . 1 5 5 GLU CA C 13 54.73 0.000 . . . . . . A 5 GLU CA . 34697 1 38 . 1 . 1 5 5 GLU CB C 13 27.39 0.000 . . . . . . A 5 GLU CB . 34697 1 39 . 1 . 1 5 5 GLU CG C 13 32.00 0.000 . . . . . . A 5 GLU CG . 34697 1 40 . 1 . 1 6 6 THR H H 1 8.008 0.000 . . . . . . A 6 THR H . 34697 1 41 . 1 . 1 6 6 THR HA H 1 4.363 0.000 . . . . . . A 6 THR HA . 34697 1 42 . 1 . 1 6 6 THR HB H 1 3.968 0.000 . . . . . . A 6 THR HB . 34697 1 43 . 1 . 1 6 6 THR HG21 H 1 0.968 0.000 . . . . . . A 6 THR HG21 . 34697 1 44 . 1 . 1 6 6 THR HG22 H 1 0.968 0.000 . . . . . . A 6 THR HG22 . 34697 1 45 . 1 . 1 6 6 THR HG23 H 1 0.968 0.000 . . . . . . A 6 THR HG23 . 34697 1 46 . 1 . 1 6 6 THR CA C 13 59.61 0.000 . . . . . . A 6 THR CA . 34697 1 47 . 1 . 1 6 6 THR CB C 13 66.99 0.000 . . . . . . A 6 THR CB . 34697 1 48 . 1 . 1 6 6 THR CG2 C 13 18.99 0.000 . . . . . . A 6 THR CG2 . 34697 1 49 . 1 . 1 7 7 PRO HA H 1 4.122 0.000 . . . . . . A 7 PRO HA . 34697 1 50 . 1 . 1 7 7 PRO HB2 H 1 1.684 0.000 . . . . . . A 7 PRO HB2 . 34697 1 51 . 1 . 1 7 7 PRO HB3 H 1 1.794 0.000 . . . . . . A 7 PRO HB3 . 34697 1 52 . 1 . 1 7 7 PRO HG2 H 1 2.062 0.000 . . . . . . A 7 PRO HG2 . 34697 1 53 . 1 . 1 7 7 PRO HD2 H 1 3.573 0.000 . . . . . . A 7 PRO HD2 . 34697 1 54 . 1 . 1 7 7 PRO HD3 H 1 3.421 0.000 . . . . . . A 7 PRO HD3 . 34697 1 55 . 1 . 1 7 7 PRO CA C 13 60.73 0.000 . . . . . . A 7 PRO CA . 34697 1 56 . 1 . 1 7 7 PRO CB C 13 29.29 0.000 . . . . . . A 7 PRO CB . 34697 1 57 . 1 . 1 7 7 PRO CG C 13 24.68 0.000 . . . . . . A 7 PRO CG . 34697 1 58 . 1 . 1 7 7 PRO CD C 13 47.74 0.000 . . . . . . A 7 PRO CD . 34697 1 59 . 1 . 1 8 8 GLU H H 1 8.277 0.000 . . . . . . A 8 GLU H . 34697 1 60 . 1 . 1 8 8 GLU HA H 1 4.022 0.000 . . . . . . A 8 GLU HA . 34697 1 61 . 1 . 1 8 8 GLU HB2 H 1 1.704 0.000 . . . . . . A 8 GLU HB2 . 34697 1 62 . 1 . 1 8 8 GLU HB3 H 1 1.816 0.000 . . . . . . A 8 GLU HB3 . 34697 1 63 . 1 . 1 8 8 GLU HG2 H 1 2.124 0.000 . . . . . . A 8 GLU HG2 . 34697 1 64 . 1 . 1 8 8 GLU CA C 13 54.73 0.000 . . . . . . A 8 GLU CA . 34697 1 65 . 1 . 1 8 8 GLU CB C 13 27.41 0.000 . . . . . . A 8 GLU CB . 34697 1 66 . 1 . 1 8 8 GLU CG C 13 31.95 0.000 . . . . . . A 8 GLU CG . 34697 1 67 . 1 . 1 9 9 GLY H H 1 8.257 0.000 . . . . . . A 9 GLY H . 34697 1 68 . 1 . 1 9 9 GLY HA2 H 1 3.632 0.000 . . . . . . A 9 GLY HA2 . 34697 1 69 . 1 . 1 9 9 GLY HA3 H 1 3.809 0.000 . . . . . . A 9 GLY HA3 . 34697 1 70 . 1 . 1 9 9 GLY CA C 13 42.78 0.000 . . . . . . A 9 GLY CA . 34697 1 71 . 1 . 1 10 10 ALA H H 1 7.943 0.000 . . . . . . A 10 ALA H . 34697 1 72 . 1 . 1 10 10 ALA HA H 1 4.089 0.000 . . . . . . A 10 ALA HA . 34697 1 73 . 1 . 1 10 10 ALA HB1 H 1 1.144 0.000 . . . . . . A 10 ALA HB1 . 34697 1 74 . 1 . 1 10 10 ALA HB2 H 1 1.144 0.000 . . . . . . A 10 ALA HB2 . 34697 1 75 . 1 . 1 10 10 ALA HB3 H 1 1.144 0.000 . . . . . . A 10 ALA HB3 . 34697 1 76 . 1 . 1 10 10 ALA CA C 13 49.69 0.000 . . . . . . A 10 ALA CA . 34697 1 77 . 1 . 1 10 10 ALA CB C 13 16.52 0.000 . . . . . . A 10 ALA CB . 34697 1 78 . 1 . 1 11 11 GLU H H 1 8.171 0.000 . . . . . . A 11 GLU H . 34697 1 79 . 1 . 1 11 11 GLU HA H 1 4.024 0.000 . . . . . . A 11 GLU HA . 34697 1 80 . 1 . 1 11 11 GLU HB2 H 1 1.712 0.000 . . . . . . A 11 GLU HB2 . 34697 1 81 . 1 . 1 11 11 GLU HB3 H 1 1.833 0.000 . . . . . . A 11 GLU HB3 . 34697 1 82 . 1 . 1 11 11 GLU HG2 H 1 2.100 0.000 . . . . . . A 11 GLU HG2 . 34697 1 83 . 1 . 1 11 11 GLU CA C 13 54.73 0.000 . . . . . . A 11 GLU CA . 34697 1 84 . 1 . 1 11 11 GLU CB C 13 27.40 0.000 . . . . . . A 11 GLU CB . 34697 1 85 . 1 . 1 11 11 GLU CG C 13 31.97 0.000 . . . . . . A 11 GLU CG . 34697 1 86 . 1 . 1 12 12 ALA H H 1 8.051 0.000 . . . . . . A 12 ALA H . 34697 1 87 . 1 . 1 12 12 ALA HA H 1 4.034 0.000 . . . . . . A 12 ALA HA . 34697 1 88 . 1 . 1 12 12 ALA HB1 H 1 1.121 0.000 . . . . . . A 12 ALA HB1 . 34697 1 89 . 1 . 1 12 12 ALA HB2 H 1 1.121 0.000 . . . . . . A 12 ALA HB2 . 34697 1 90 . 1 . 1 12 12 ALA HB3 H 1 1.121 0.000 . . . . . . A 12 ALA HB3 . 34697 1 91 . 1 . 1 12 12 ALA CA C 13 49.55 0.000 . . . . . . A 12 ALA CA . 34697 1 92 . 1 . 1 12 12 ALA CB C 13 16.32 0.000 . . . . . . A 12 ALA CB . 34697 1 93 . 1 . 1 13 13 LYS H H 1 7.881 0.000 . . . . . . A 13 LYS H . 34697 1 94 . 1 . 1 13 13 LYS HA H 1 4.265 0.000 . . . . . . A 13 LYS HA . 34697 1 95 . 1 . 1 13 13 LYS HB2 H 1 1.139 0.000 . . . . . . A 13 LYS HB2 . 34697 1 96 . 1 . 1 13 13 LYS HB3 H 1 1.248 0.000 . . . . . . A 13 LYS HB3 . 34697 1 97 . 1 . 1 13 13 LYS HG2 H 1 1.376 0.000 . . . . . . A 13 LYS HG2 . 34697 1 98 . 1 . 1 13 13 LYS HG3 H 1 1.428 0.000 . . . . . . A 13 LYS HG3 . 34697 1 99 . 1 . 1 13 13 LYS HD2 H 1 1.207 0.000 . . . . . . A 13 LYS HD2 . 34697 1 100 . 1 . 1 13 13 LYS HE2 H 1 2.721 0.036 . . . . . . A 13 LYS HE2 . 34697 1 101 . 1 . 1 13 13 LYS HZ1 H 1 7.338 0.000 . . . . . . A 13 LYS HZ1 . 34697 1 102 . 1 . 1 13 13 LYS HZ2 H 1 7.338 0.000 . . . . . . A 13 LYS HZ2 . 34697 1 103 . 1 . 1 13 13 LYS HZ3 H 1 7.338 0.000 . . . . . . A 13 LYS HZ3 . 34697 1 104 . 1 . 1 13 13 LYS CA C 13 54.35 0.000 . . . . . . A 13 LYS CA . 34697 1 105 . 1 . 1 13 13 LYS CB C 13 30.19 0.000 . . . . . . A 13 LYS CB . 34697 1 106 . 1 . 1 13 13 LYS CG C 13 22.36 0.000 . . . . . . A 13 LYS CG . 34697 1 107 . 1 . 1 13 13 LYS CD C 13 26.40 0.000 . . . . . . A 13 LYS CD . 34697 1 108 . 1 . 1 13 13 LYS CE C 13 39.16 0.000 . . . . . . A 13 LYS CE . 34697 1 109 . 1 . 1 14 14 PRO HA H 1 4.107 0.000 . . . . . . A 14 PRO HA . 34697 1 110 . 1 . 1 14 14 PRO HB2 H 1 1.379 0.000 . . . . . . A 14 PRO HB2 . 34697 1 111 . 1 . 1 14 14 PRO HB3 H 1 1.716 0.000 . . . . . . A 14 PRO HB3 . 34697 1 112 . 1 . 1 14 14 PRO HG2 H 1 1.253 0.000 . . . . . . A 14 PRO HG2 . 34697 1 113 . 1 . 1 14 14 PRO HG3 H 1 1.896 0.000 . . . . . . A 14 PRO HG3 . 34697 1 114 . 1 . 1 14 14 PRO HD2 H 1 3.249 0.000 . . . . . . A 14 PRO HD2 . 34697 1 115 . 1 . 1 14 14 PRO HD3 H 1 3.496 0.000 . . . . . . A 14 PRO HD3 . 34697 1 116 . 1 . 1 14 14 PRO CA C 13 60.73 0.000 . . . . . . A 14 PRO CA . 34697 1 117 . 1 . 1 14 14 PRO CB C 13 29.29 0.000 . . . . . . A 14 PRO CB . 34697 1 118 . 1 . 1 14 14 PRO CG C 13 24.68 0.000 . . . . . . A 14 PRO CG . 34697 1 119 . 1 . 1 14 14 PRO CD C 13 47.74 0.000 . . . . . . A 14 PRO CD . 34697 1 120 . 1 . 1 15 15 TRP H H 1 7.696 0.001 . . . . . . A 15 TRP H . 34697 1 121 . 1 . 1 15 15 TRP HA H 1 4.366 0.000 . . . . . . A 15 TRP HA . 34697 1 122 . 1 . 1 15 15 TRP HB2 H 1 2.965 0.000 . . . . . . A 15 TRP HB2 . 34697 1 123 . 1 . 1 15 15 TRP HB3 H 1 3.030 0.000 . . . . . . A 15 TRP HB3 . 34697 1 124 . 1 . 1 15 15 TRP HD1 H 1 6.995 0.000 . . . . . . A 15 TRP HD1 . 34697 1 125 . 1 . 1 15 15 TRP HE1 H 1 9.977 0.004 . . . . . . A 15 TRP HE1 . 34697 1 126 . 1 . 1 15 15 TRP HE3 H 1 7.339 0.004 . . . . . . A 15 TRP HE3 . 34697 1 127 . 1 . 1 15 15 TRP HZ2 H 1 7.261 0.005 . . . . . . A 15 TRP HZ2 . 34697 1 128 . 1 . 1 15 15 TRP HZ3 H 1 6.915 0.001 . . . . . . A 15 TRP HZ3 . 34697 1 129 . 1 . 1 15 15 TRP HH2 H 1 7.004 0.009 . . . . . . A 15 TRP HH2 . 34697 1 130 . 1 . 1 15 15 TRP CA C 13 55.11 0.000 . . . . . . A 15 TRP CA . 34697 1 131 . 1 . 1 15 15 TRP CB C 13 26.85 0.000 . . . . . . A 15 TRP CB . 34697 1 132 . 1 . 1 15 15 TRP CD1 C 13 123.73 0.000 . . . . . . A 15 TRP CD1 . 34697 1 133 . 1 . 1 15 15 TRP CE3 C 13 117.58 0.000 . . . . . . A 15 TRP CE3 . 34697 1 134 . 1 . 1 15 15 TRP CZ2 C 13 111.44 0.000 . . . . . . A 15 TRP CZ2 . 34697 1 135 . 1 . 1 15 15 TRP CZ3 C 13 118.55 0.000 . . . . . . A 15 TRP CZ3 . 34697 1 136 . 1 . 1 15 15 TRP CH2 C 13 120.94 0.000 . . . . . . A 15 TRP CH2 . 34697 1 137 . 1 . 1 16 16 TYR H H 1 7.608 0.000 . . . . . . A 16 TYR H . 34697 1 138 . 1 . 1 16 16 TYR HA H 1 4.262 0.000 . . . . . . A 16 TYR HA . 34697 1 139 . 1 . 1 16 16 TYR HB2 H 1 2.465 0.000 . . . . . . A 16 TYR HB2 . 34697 1 140 . 1 . 1 16 16 TYR HB3 H 1 2.552 0.000 . . . . . . A 16 TYR HB3 . 34697 1 141 . 1 . 1 16 16 TYR HD1 H 1 6.647 0.000 . . . . . . A 16 TYR HD1 . 34697 1 142 . 1 . 1 16 16 TYR HD2 H 1 6.647 0.000 . . . . . . A 16 TYR HD2 . 34697 1 143 . 1 . 1 16 16 TYR HE1 H 1 6.556 0.053 . . . . . . A 16 TYR HE1 . 34697 1 144 . 1 . 1 16 16 TYR HE2 H 1 6.556 0.053 . . . . . . A 16 TYR HE2 . 34697 1 145 . 1 . 1 16 16 TYR CA C 13 55.44 0.000 . . . . . . A 16 TYR CA . 34697 1 146 . 1 . 1 16 16 TYR CB C 13 35.76 0.000 . . . . . . A 16 TYR CB . 34697 1 147 . 1 . 1 16 16 TYR CD1 C 13 129.77 0.000 . . . . . . A 16 TYR CD1 . 34697 1 148 . 1 . 1 16 16 TYR CD2 C 13 129.77 0.000 . . . . . . A 16 TYR CD2 . 34697 1 149 . 1 . 1 16 16 TYR CE1 C 13 115.14 0.000 . . . . . . A 16 TYR CE1 . 34697 1 150 . 1 . 1 16 16 TYR CE2 C 13 115.18 0.000 . . . . . . A 16 TYR CE2 . 34697 1 151 . 1 . 1 17 17 CYS H H 1 7.645 0.000 . . . . . . A 17 CYS H . 34697 1 152 . 1 . 1 17 17 CYS HA H 1 4.136 0.000 . . . . . . A 17 CYS HA . 34697 1 153 . 1 . 1 17 17 CYS HB2 H 1 2.747 0.000 . . . . . . A 17 CYS HB2 . 34697 1 154 . 1 . 1 17 17 CYS HB3 H 1 2.989 0.000 . . . . . . A 17 CYS HB3 . 34697 1 155 . 1 . 1 17 17 CYS CA C 13 57.36 0.000 . . . . . . A 17 CYS CA . 34697 1 156 . 1 . 1 17 17 CYS CB C 13 40.66 0.000 . . . . . . A 17 CYS CB . 34697 1 stop_ save_