data_52543 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52543 _Entry.Title ; Structure and functional studies of Avt1, a novel peptide from the sea anemone Aulactinia veratra ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-10 _Entry.Accession_date 2024-07-10 _Entry.Last_release_date 2024-07-10 _Entry.Original_release_date 2024-07-10 _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 Renad Albar . A. . 0000-0003-0727-666X 52543 2 Karoline Sanches . . . 0000-0002-7259-6363 52543 3 Dorothy Wai . C.C. . 0000-0002-3871-9980 52543 4 Raymond Norton . S. . 0000-0001-8893-0584 52543 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52543 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 52543 '15N chemical shifts' 25 52543 '1H chemical shifts' 140 52543 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 . . 2024-10-07 . original BMRB . 52543 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52543 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39357665 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and functional studies of Avt1, a novel peptide from the sea anemone Aulactinia veratra ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Proteins Proteom.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Proteins and proteomics' _Citation.Journal_volume 1873 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-1454 _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 141050 _Citation.Page_last 141050 _Citation.Year 2024 _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 Renad Albar . . . . 52543 1 2 Hayden Smith . L. . . 52543 1 3 Karoline Sanches . . . . 52543 1 4 Dorothy Wai . . . . 52543 1 5 'Muhammad Umair' Naseem . . . . 52543 1 6 Tibor Szanto . G. . . 52543 1 7 Gyorgy Panyi . . . . 52543 1 8 Peter Prentis . J. . . 52543 1 9 Raymond Norton . S. . . 52543 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52543 _Assembly.ID 1 _Assembly.Name U-AITx-Avt1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 2786.04 _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 U-AITx-Avt1 1 $entity_1 . . yes native no no . . . 52543 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 52543 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 52543 1 3 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 52543 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52543 _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 ; SCARGCGGDSDCPCPGWHCP SPGGRCEP ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 52543 1 2 . CYS . 52543 1 3 . ALA . 52543 1 4 . ARG . 52543 1 5 . GLY . 52543 1 6 . CYS . 52543 1 7 . GLY . 52543 1 8 . GLY . 52543 1 9 . ASP . 52543 1 10 . SER . 52543 1 11 . ASP . 52543 1 12 . CYS . 52543 1 13 . PRO . 52543 1 14 . CYS . 52543 1 15 . PRO . 52543 1 16 . GLY . 52543 1 17 . TRP . 52543 1 18 . HIS . 52543 1 19 . CYS . 52543 1 20 . PRO . 52543 1 21 . SER . 52543 1 22 . PRO . 52543 1 23 . GLY . 52543 1 24 . GLY . 52543 1 25 . ARG . 52543 1 26 . CYS . 52543 1 27 . GLU . 52543 1 28 . PRO . 52543 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 . SER 1 1 52543 1 . CYS 2 2 52543 1 . ALA 3 3 52543 1 . ARG 4 4 52543 1 . GLY 5 5 52543 1 . CYS 6 6 52543 1 . GLY 7 7 52543 1 . GLY 8 8 52543 1 . ASP 9 9 52543 1 . SER 10 10 52543 1 . ASP 11 11 52543 1 . CYS 12 12 52543 1 . PRO 13 13 52543 1 . CYS 14 14 52543 1 . PRO 15 15 52543 1 . GLY 16 16 52543 1 . TRP 17 17 52543 1 . HIS 18 18 52543 1 . CYS 19 19 52543 1 . PRO 20 20 52543 1 . SER 21 21 52543 1 . PRO 22 22 52543 1 . GLY 23 23 52543 1 . GLY 24 24 52543 1 . ARG 25 25 52543 1 . CYS 26 26 52543 1 . GLU 27 27 52543 1 . PRO 28 28 52543 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 52543 _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 . 1730095 organism . 'Aulactinia veratra' 'sea anemones' . . Eukaryota Metazoa Aulactinia veratra . . . . . . . . . . . . . 52543 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 52543 _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' . . . . . . . . . . . . . . . SPPS 52543 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52543 _Sample.ID 1 _Sample.Name U-AITX-Avt1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM U-AITX-Avt1_ pH 5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 U-AITx-Avt1 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 52543 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 52543 _Sample_condition_list.ID 1 _Sample_condition_list.Name Set1 _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 . M 52543 1 pH 5 . pH 52543 1 pressure 1 . atm 52543 1 temperature 293 . K 52543 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52543 _Software.ID 1 _Software.Type . _Software.Name ARIA2 _Software.Version 'Version 2.3' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 52543 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52543 _Software.ID 2 _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 . 52543 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52543 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52543 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52543 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52543 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52543 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' 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 52543 _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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52543 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52543 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52543 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52543 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 52543 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift data' _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 dioxane 'methyl protons' . . . . ppm 3.75 internal direct 1 . . . . . 52543 1 N 15 dioxane 'methyl protons' . . . . ppm 3.75 na indirect . . . . . . 52543 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 52543 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift data' _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-1H TOCSY' . . . 52543 1 2 '2D 1H-1H NOESY' . . . 52543 1 3 '2D 1H-15N HSQC' . . . 52543 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 . . 52543 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 SER HA H 1 4.179 0.000 . 1 . . . . . 1 SER HA . 52543 1 2 . 1 . 1 1 1 SER HB2 H 1 3.167 0.008 . 1 . . . . . 1 SER HB2 . 52543 1 3 . 1 . 1 1 1 SER HB3 H 1 3.167 0.007 . 1 . . . . . 1 SER HB3 . 52543 1 4 . 1 . 1 1 1 SER CB C 13 62.863 0.000 . 1 . . . . . 1 SER CB . 52543 1 5 . 1 . 1 2 2 CYS H H 1 9.561 0.002 . 1 . . . . . 2 CYS H . 52543 1 6 . 1 . 1 2 2 CYS HA H 1 5.207 0.010 . 1 . . . . . 2 CYS HA . 52543 1 7 . 1 . 1 2 2 CYS HB2 H 1 3.084 0.005 . 2 . . . . . 2 CYS HB2 . 52543 1 8 . 1 . 1 2 2 CYS HB3 H 1 2.613 0.000 . 2 . . . . . 2 CYS HB3 . 52543 1 9 . 1 . 1 2 2 CYS CA C 13 51.045 0.000 . 1 . . . . . 2 CYS CA . 52543 1 10 . 1 . 1 2 2 CYS CB C 13 43.616 0.001 . 1 . . . . . 2 CYS CB . 52543 1 11 . 1 . 1 2 2 CYS N N 15 122.203 0.000 . 1 . . . . . 2 CYS N . 52543 1 12 . 1 . 1 3 3 ALA H H 1 7.987 0.002 . 1 . . . . . 3 ALA H . 52543 1 13 . 1 . 1 3 3 ALA HA H 1 4.560 0.003 . 1 . . . . . 3 ALA HA . 52543 1 14 . 1 . 1 3 3 ALA HB1 H 1 1.427 0.019 . 1 . . . . . 3 ALA HB1 . 52543 1 15 . 1 . 1 3 3 ALA HB2 H 1 1.427 0.019 . 1 . . . . . 3 ALA HB2 . 52543 1 16 . 1 . 1 3 3 ALA HB3 H 1 1.427 0.019 . 1 . . . . . 3 ALA HB3 . 52543 1 17 . 1 . 1 3 3 ALA CA C 13 51.797 0.000 . 1 . . . . . 3 ALA CA . 52543 1 18 . 1 . 1 3 3 ALA CB C 13 17.061 0.000 . 1 . . . . . 3 ALA CB . 52543 1 19 . 1 . 1 3 3 ALA N N 15 125.813 0.000 . 1 . . . . . 3 ALA N . 52543 1 20 . 1 . 1 4 4 ARG H H 1 7.186 0.003 . 1 . . . . . 4 ARG H . 52543 1 21 . 1 . 1 4 4 ARG HA H 1 4.358 0.003 . 1 . . . . . 4 ARG HA . 52543 1 22 . 1 . 1 4 4 ARG HB2 H 1 1.828 0.004 . 2 . . . . . 4 ARG HB2 . 52543 1 23 . 1 . 1 4 4 ARG HB3 H 1 1.935 0.008 . 2 . . . . . 4 ARG HB3 . 52543 1 24 . 1 . 1 4 4 ARG HG2 H 1 1.646 0.004 . 2 . . . . . 4 ARG HG2 . 52543 1 25 . 1 . 1 4 4 ARG HG3 H 1 1.716 0.005 . 2 . . . . . 4 ARG HG3 . 52543 1 26 . 1 . 1 4 4 ARG HD2 H 1 3.220 0.004 . 2 . . . . . 4 ARG HD2 . 52543 1 27 . 1 . 1 4 4 ARG HD3 H 1 3.390 0.006 . 2 . . . . . 4 ARG HD3 . 52543 1 28 . 1 . 1 4 4 ARG HE H 1 7.131 0.001 . 1 . . . . . 4 ARG HE . 52543 1 29 . 1 . 1 4 4 ARG CA C 13 54.645 0.000 . 1 . . . . . 4 ARG CA . 52543 1 30 . 1 . 1 4 4 ARG CB C 13 31.845 0.008 . 1 . . . . . 4 ARG CB . 52543 1 31 . 1 . 1 4 4 ARG CG C 13 25.801 0.005 . 1 . . . . . 4 ARG CG . 52543 1 32 . 1 . 1 4 4 ARG CD C 13 43.350 0.008 . 1 . . . . . 4 ARG CD . 52543 1 33 . 1 . 1 4 4 ARG N N 15 120.465 0.000 . 1 . . . . . 4 ARG N . 52543 1 34 . 1 . 1 4 4 ARG NE N 15 133.927 0.000 . 1 . . . . . 4 ARG NE . 52543 1 35 . 1 . 1 5 5 GLY H H 1 8.627 0.005 . 1 . . . . . 5 GLY H . 52543 1 36 . 1 . 1 5 5 GLY HA2 H 1 3.663 0.004 . 2 . . . . . 5 GLY HA2 . 52543 1 37 . 1 . 1 5 5 GLY HA3 H 1 4.536 0.009 . 2 . . . . . 5 GLY HA3 . 52543 1 38 . 1 . 1 5 5 GLY CA C 13 45.612 0.000 . 1 . . . . . 5 GLY CA . 52543 1 39 . 1 . 1 5 5 GLY N N 15 108.877 0.000 . 1 . . . . . 5 GLY N . 52543 1 40 . 1 . 1 6 6 CYS H H 1 8.546 0.005 . 1 . . . . . 6 CYS H . 52543 1 41 . 1 . 1 6 6 CYS HA H 1 5.165 0.002 . 1 . . . . . 6 CYS HA . 52543 1 42 . 1 . 1 6 6 CYS HB2 H 1 3.311 0.008 . 2 . . . . . 6 CYS HB2 . 52543 1 43 . 1 . 1 6 6 CYS HB3 H 1 3.403 0.011 . 2 . . . . . 6 CYS HB3 . 52543 1 44 . 1 . 1 6 6 CYS CA C 13 53.442 0.000 . 1 . . . . . 6 CYS CA . 52543 1 45 . 1 . 1 6 6 CYS CB C 13 48.846 0.001 . 1 . . . . . 6 CYS CB . 52543 1 46 . 1 . 1 6 6 CYS N N 15 117.828 0.000 . 1 . . . . . 6 CYS N . 52543 1 47 . 1 . 1 7 7 GLY H H 1 9.756 0.003 . 1 . . . . . 7 GLY H . 52543 1 48 . 1 . 1 7 7 GLY HA2 H 1 4.305 0.012 . 2 . . . . . 7 GLY HA2 . 52543 1 49 . 1 . 1 7 7 GLY HA3 H 1 3.720 0.007 . 2 . . . . . 7 GLY HA3 . 52543 1 50 . 1 . 1 7 7 GLY CA C 13 44.770 0.000 . 1 . . . . . 7 GLY CA . 52543 1 51 . 1 . 1 7 7 GLY N N 15 109.443 0.000 . 1 . . . . . 7 GLY N . 52543 1 52 . 1 . 1 8 8 GLY H H 1 7.794 0.003 . 1 . . . . . 8 GLY H . 52543 1 53 . 1 . 1 8 8 GLY HA2 H 1 4.128 0.001 . 1 . . . . . 8 GLY HA2 . 52543 1 54 . 1 . 1 8 8 GLY HA3 H 1 4.128 0.001 . 1 . . . . . 8 GLY HA3 . 52543 1 55 . 1 . 1 8 8 GLY CA C 13 44.125 0.000 . 1 . . . . . 8 GLY CA . 52543 1 56 . 1 . 1 8 8 GLY N N 15 108.756 0.000 . 1 . . . . . 8 GLY N . 52543 1 57 . 1 . 1 9 9 ASP H H 1 9.137 0.001 . 1 . . . . . 9 ASP H . 52543 1 58 . 1 . 1 9 9 ASP HA H 1 4.223 0.008 . 1 . . . . . 9 ASP HA . 52543 1 59 . 1 . 1 9 9 ASP HB2 H 1 2.922 0.008 . 2 . . . . . 9 ASP HB2 . 52543 1 60 . 1 . 1 9 9 ASP HB3 H 1 2.700 0.003 . 2 . . . . . 9 ASP HB3 . 52543 1 61 . 1 . 1 9 9 ASP CA C 13 58.530 0.000 . 1 . . . . . 9 ASP CA . 52543 1 62 . 1 . 1 9 9 ASP CB C 13 39.869 0.004 . 1 . . . . . 9 ASP CB . 52543 1 63 . 1 . 1 9 9 ASP N N 15 122.453 0.000 . 1 . . . . . 9 ASP N . 52543 1 64 . 1 . 1 10 10 SER H H 1 8.648 0.001 . 1 . . . . . 10 SER H . 52543 1 65 . 1 . 1 10 10 SER HA H 1 4.215 0.003 . 1 . . . . . 10 SER HA . 52543 1 66 . 1 . 1 10 10 SER HB2 H 1 3.989 0.003 . 2 . . . . . 10 SER HB2 . 52543 1 67 . 1 . 1 10 10 SER HB3 H 1 3.859 0.004 . 2 . . . . . 10 SER HB3 . 52543 1 68 . 1 . 1 10 10 SER CA C 13 60.548 0.000 . 1 . . . . . 10 SER CA . 52543 1 69 . 1 . 1 10 10 SER CB C 13 62.716 0.008 . 1 . . . . . 10 SER CB . 52543 1 70 . 1 . 1 10 10 SER N N 15 113.895 0.000 . 1 . . . . . 10 SER N . 52543 1 71 . 1 . 1 11 11 ASP H H 1 7.644 0.001 . 1 . . . . . 11 ASP H . 52543 1 72 . 1 . 1 11 11 ASP HA H 1 4.669 0.002 . 1 . . . . . 11 ASP HA . 52543 1 73 . 1 . 1 11 11 ASP HB2 H 1 3.124 0.006 . 2 . . . . . 11 ASP HB2 . 52543 1 74 . 1 . 1 11 11 ASP HB3 H 1 2.868 0.004 . 2 . . . . . 11 ASP HB3 . 52543 1 75 . 1 . 1 11 11 ASP CA C 13 55.250 0.000 . 1 . . . . . 11 ASP CA . 52543 1 76 . 1 . 1 11 11 ASP CB C 13 42.511 0.003 . 1 . . . . . 11 ASP CB . 52543 1 77 . 1 . 1 11 11 ASP N N 15 119.819 0.000 . 1 . . . . . 11 ASP N . 52543 1 78 . 1 . 1 12 12 CYS H H 1 7.795 0.004 . 1 . . . . . 12 CYS H . 52543 1 79 . 1 . 1 12 12 CYS HA H 1 5.214 0.006 . 1 . . . . . 12 CYS HA . 52543 1 80 . 1 . 1 12 12 CYS HB2 H 1 2.978 0.011 . 2 . . . . . 12 CYS HB2 . 52543 1 81 . 1 . 1 12 12 CYS HB3 H 1 3.296 0.012 . 2 . . . . . 12 CYS HB3 . 52543 1 82 . 1 . 1 12 12 CYS CA C 13 52.255 0.000 . 1 . . . . . 12 CYS CA . 52543 1 83 . 1 . 1 12 12 CYS CB C 13 38.388 0.032 . 1 . . . . . 12 CYS CB . 52543 1 84 . 1 . 1 12 12 CYS N N 15 118.543 0.000 . 1 . . . . . 12 CYS N . 52543 1 85 . 1 . 1 13 13 PRO HA H 1 4.408 0.002 . 1 . . . . . 13 PRO HA . 52543 1 86 . 1 . 1 13 13 PRO HB2 H 1 2.132 0.003 . 2 . . . . . 13 PRO HB2 . 52543 1 87 . 1 . 1 13 13 PRO HB3 H 1 1.916 0.003 . 2 . . . . . 13 PRO HB3 . 52543 1 88 . 1 . 1 13 13 PRO HD2 H 1 3.792 0.002 . 2 . . . . . 13 PRO HD2 . 52543 1 89 . 1 . 1 13 13 PRO HD3 H 1 3.939 0.003 . 2 . . . . . 13 PRO HD3 . 52543 1 90 . 1 . 1 13 13 PRO CA C 13 63.794 0.000 . 1 . . . . . 13 PRO CA . 52543 1 91 . 1 . 1 13 13 PRO CB C 13 32.407 0.007 . 1 . . . . . 13 PRO CB . 52543 1 92 . 1 . 1 13 13 PRO CD C 13 50.864 0.008 . 1 . . . . . 13 PRO CD . 52543 1 93 . 1 . 1 14 14 CYS H H 1 7.726 0.001 . 1 . . . . . 14 CYS H . 52543 1 94 . 1 . 1 14 14 CYS HA H 1 4.690 0.001 . 1 . . . . . 14 CYS HA . 52543 1 95 . 1 . 1 14 14 CYS HB2 H 1 2.691 0.003 . 2 . . . . . 14 CYS HB2 . 52543 1 96 . 1 . 1 14 14 CYS HB3 H 1 1.749 0.005 . 2 . . . . . 14 CYS HB3 . 52543 1 97 . 1 . 1 14 14 CYS CB C 13 39.008 0.007 . 1 . . . . . 14 CYS CB . 52543 1 98 . 1 . 1 14 14 CYS N N 15 119.938 0.000 . 1 . . . . . 14 CYS N . 52543 1 99 . 1 . 1 15 15 PRO HA H 1 4.355 0.005 . 1 . . . . . 15 PRO HA . 52543 1 100 . 1 . 1 15 15 PRO HB2 H 1 2.325 0.002 . 2 . . . . . 15 PRO HB2 . 52543 1 101 . 1 . 1 15 15 PRO HB3 H 1 1.994 0.008 . 2 . . . . . 15 PRO HB3 . 52543 1 102 . 1 . 1 15 15 PRO HG2 H 1 2.161 0.007 . 2 . . . . . 15 PRO HG2 . 52543 1 103 . 1 . 1 15 15 PRO HG3 H 1 2.058 0.004 . 2 . . . . . 15 PRO HG3 . 52543 1 104 . 1 . 1 15 15 PRO HD2 H 1 3.947 0.006 . 2 . . . . . 15 PRO HD2 . 52543 1 105 . 1 . 1 15 15 PRO HD3 H 1 3.692 0.019 . 2 . . . . . 15 PRO HD3 . 52543 1 106 . 1 . 1 15 15 PRO CA C 13 50.960 0.000 . 1 . . . . . 15 PRO CA . 52543 1 107 . 1 . 1 15 15 PRO CB C 13 31.801 0.007 . 1 . . . . . 15 PRO CB . 52543 1 108 . 1 . 1 15 15 PRO CG C 13 27.097 0.004 . 1 . . . . . 15 PRO CG . 52543 1 109 . 1 . 1 15 15 PRO CD C 13 50.965 0.004 . 1 . . . . . 15 PRO CD . 52543 1 110 . 1 . 1 16 16 GLY H H 1 9.061 0.001 . 1 . . . . . 16 GLY H . 52543 1 111 . 1 . 1 16 16 GLY HA2 H 1 4.357 0.003 . 2 . . . . . 16 GLY HA2 . 52543 1 112 . 1 . 1 16 16 GLY HA3 H 1 3.721 0.013 . 2 . . . . . 16 GLY HA3 . 52543 1 113 . 1 . 1 16 16 GLY N N 15 113.036 0.000 . 1 . . . . . 16 GLY N . 52543 1 114 . 1 . 1 17 17 TRP H H 1 7.901 0.003 . 1 . . . . . 17 TRP H . 52543 1 115 . 1 . 1 17 17 TRP HA H 1 4.886 0.008 . 1 . . . . . 17 TRP HA . 52543 1 116 . 1 . 1 17 17 TRP HB2 H 1 3.026 0.055 . 2 . . . . . 17 TRP HB2 . 52543 1 117 . 1 . 1 17 17 TRP HB3 H 1 3.143 0.053 . 2 . . . . . 17 TRP HB3 . 52543 1 118 . 1 . 1 17 17 TRP HD1 H 1 7.285 0.001 . 1 . . . . . 17 TRP HD1 . 52543 1 119 . 1 . 1 17 17 TRP HE1 H 1 10.463 0.003 . 1 . . . . . 17 TRP HE1 . 52543 1 120 . 1 . 1 17 17 TRP HE3 H 1 6.908 0.004 . 1 . . . . . 17 TRP HE3 . 52543 1 121 . 1 . 1 17 17 TRP HZ2 H 1 7.477 0.004 . 1 . . . . . 17 TRP HZ2 . 52543 1 122 . 1 . 1 17 17 TRP HZ3 H 1 6.851 0.003 . 1 . . . . . 17 TRP HZ3 . 52543 1 123 . 1 . 1 17 17 TRP HH2 H 1 7.177 0.005 . 1 . . . . . 17 TRP HH2 . 52543 1 124 . 1 . 1 17 17 TRP CB C 13 29.295 0.007 . 1 . . . . . 17 TRP CB . 52543 1 125 . 1 . 1 17 17 TRP CD1 C 13 127.808 0.000 . 1 . . . . . 17 TRP CD1 . 52543 1 126 . 1 . 1 17 17 TRP CE3 C 13 119.299 0.000 . 1 . . . . . 17 TRP CE3 . 52543 1 127 . 1 . 1 17 17 TRP CZ2 C 13 115.301 0.000 . 1 . . . . . 17 TRP CZ2 . 52543 1 128 . 1 . 1 17 17 TRP CZ3 C 13 121.761 0.000 . 1 . . . . . 17 TRP CZ3 . 52543 1 129 . 1 . 1 17 17 TRP CH2 C 13 124.720 0.000 . 1 . . . . . 17 TRP CH2 . 52543 1 130 . 1 . 1 17 17 TRP N N 15 121.170 0.000 . 1 . . . . . 17 TRP N . 52543 1 131 . 1 . 1 17 17 TRP NE1 N 15 133.952 0.000 . 1 . . . . . 17 TRP NE1 . 52543 1 132 . 1 . 1 18 18 HIS H H 1 9.363 0.017 . 1 . . . . . 18 HIS H . 52543 1 133 . 1 . 1 18 18 HIS HA H 1 4.890 0.008 . 1 . . . . . 18 HIS HA . 52543 1 134 . 1 . 1 18 18 HIS HB2 H 1 3.280 0.011 . 2 . . . . . 18 HIS HB2 . 52543 1 135 . 1 . 1 18 18 HIS HB3 H 1 3.176 0.010 . 2 . . . . . 18 HIS HB3 . 52543 1 136 . 1 . 1 18 18 HIS HD1 H 1 7.285 0.001 . 1 . . . . . 18 HIS HD1 . 52543 1 137 . 1 . 1 18 18 HIS HD2 H 1 7.089 0.002 . 1 . . . . . 18 HIS HD2 . 52543 1 138 . 1 . 1 18 18 HIS HE1 H 1 8.491 0.005 . 1 . . . . . 18 HIS HE1 . 52543 1 139 . 1 . 1 18 18 HIS CA C 13 57.872 0.000 . 1 . . . . . 18 HIS CA . 52543 1 140 . 1 . 1 18 18 HIS CB C 13 31.313 0.041 . 1 . . . . . 18 HIS CB . 52543 1 141 . 1 . 1 18 18 HIS CD2 C 13 119.959 0.000 . 1 . . . . . 18 HIS CD2 . 52543 1 142 . 1 . 1 18 18 HIS CE1 C 13 135.873 0.000 . 1 . . . . . 18 HIS CE1 . 52543 1 143 . 1 . 1 18 18 HIS N N 15 115.384 0.000 . 1 . . . . . 18 HIS N . 52543 1 144 . 1 . 1 18 18 HIS ND1 N 15 117.202 0.000 . 1 . . . . . 18 HIS ND1 . 52543 1 145 . 1 . 1 19 19 CYS H H 1 9.662 0.005 . 1 . . . . . 19 CYS H . 52543 1 146 . 1 . 1 19 19 CYS HA H 1 5.235 0.004 . 1 . . . . . 19 CYS HA . 52543 1 147 . 1 . 1 19 19 CYS HB2 H 1 2.969 0.007 . 2 . . . . . 19 CYS HB2 . 52543 1 148 . 1 . 1 19 19 CYS HB3 H 1 2.614 0.002 . 2 . . . . . 19 CYS HB3 . 52543 1 149 . 1 . 1 19 19 CYS CA C 13 49.875 0.000 . 1 . . . . . 19 CYS CA . 52543 1 150 . 1 . 1 19 19 CYS CB C 13 42.330 0.009 . 1 . . . . . 19 CYS CB . 52543 1 151 . 1 . 1 19 19 CYS N N 15 122.568 0.000 . 1 . . . . . 19 CYS N . 52543 1 152 . 1 . 1 20 20 PRO HA H 1 4.351 0.002 . 1 . . . . . 20 PRO HA . 52543 1 153 . 1 . 1 20 20 PRO HB2 H 1 2.256 0.009 . 1 . . . . . 20 PRO HB2 . 52543 1 154 . 1 . 1 20 20 PRO HB3 H 1 2.257 0.009 . 1 . . . . . 20 PRO HB3 . 52543 1 155 . 1 . 1 20 20 PRO HG2 H 1 2.030 0.009 . 2 . . . . . 20 PRO HG2 . 52543 1 156 . 1 . 1 20 20 PRO HG3 H 1 2.090 0.009 . 2 . . . . . 20 PRO HG3 . 52543 1 157 . 1 . 1 20 20 PRO HD2 H 1 3.732 0.009 . 2 . . . . . 20 PRO HD2 . 52543 1 158 . 1 . 1 20 20 PRO HD3 H 1 3.678 0.007 . 2 . . . . . 20 PRO HD3 . 52543 1 159 . 1 . 1 20 20 PRO CA C 13 66.071 0.000 . 1 . . . . . 20 PRO CA . 52543 1 160 . 1 . 1 20 20 PRO CB C 13 29.799 2.325 . 1 . . . . . 20 PRO CB . 52543 1 161 . 1 . 1 20 20 PRO CG C 13 27.483 0.000 . 1 . . . . . 20 PRO CG . 52543 1 162 . 1 . 1 20 20 PRO CD C 13 51.691 0.011 . 1 . . . . . 20 PRO CD . 52543 1 163 . 1 . 1 21 21 SER H H 1 8.494 0.006 . 1 . . . . . 21 SER H . 52543 1 164 . 1 . 1 21 21 SER HA H 1 4.714 0.012 . 1 . . . . . 21 SER HA . 52543 1 165 . 1 . 1 21 21 SER HB2 H 1 3.788 0.026 . 2 . . . . . 21 SER HB2 . 52543 1 166 . 1 . 1 21 21 SER HB3 H 1 3.791 0.023 . 2 . . . . . 21 SER HB3 . 52543 1 167 . 1 . 1 21 21 SER CB C 13 63.891 0.000 . 1 . . . . . 21 SER CB . 52543 1 168 . 1 . 1 21 21 SER N N 15 111.886 0.000 . 1 . . . . . 21 SER N . 52543 1 169 . 1 . 1 22 22 PRO HA H 1 4.338 0.009 . 1 . . . . . 22 PRO HA . 52543 1 170 . 1 . 1 22 22 PRO HB2 H 1 2.399 0.001 . 1 . . . . . 22 PRO HB2 . 52543 1 171 . 1 . 1 22 22 PRO HB3 H 1 2.399 0.001 . 1 . . . . . 22 PRO HB3 . 52543 1 172 . 1 . 1 22 22 PRO HG2 H 1 1.950 0.006 . 2 . . . . . 22 PRO HG2 . 52543 1 173 . 1 . 1 22 22 PRO HG3 H 1 2.139 0.002 . 2 . . . . . 22 PRO HG3 . 52543 1 174 . 1 . 1 22 22 PRO HD2 H 1 3.764 0.004 . 2 . . . . . 22 PRO HD2 . 52543 1 175 . 1 . 1 22 22 PRO HD3 H 1 3.628 0.007 . 2 . . . . . 22 PRO HD3 . 52543 1 176 . 1 . 1 22 22 PRO CA C 13 64.145 0.000 . 1 . . . . . 22 PRO CA . 52543 1 177 . 1 . 1 22 22 PRO CB C 13 29.626 1.906 . 1 . . . . . 22 PRO CB . 52543 1 178 . 1 . 1 22 22 PRO CG C 13 27.650 0.000 . 1 . . . . . 22 PRO CG . 52543 1 179 . 1 . 1 22 22 PRO CD C 13 50.733 0.005 . 1 . . . . . 22 PRO CD . 52543 1 180 . 1 . 1 23 23 GLY H H 1 9.186 0.002 . 1 . . . . . 23 GLY H . 52543 1 181 . 1 . 1 23 23 GLY HA2 H 1 4.330 0.011 . 2 . . . . . 23 GLY HA2 . 52543 1 182 . 1 . 1 23 23 GLY HA3 H 1 3.735 0.004 . 2 . . . . . 23 GLY HA3 . 52543 1 183 . 1 . 1 23 23 GLY CA C 13 45.128 0.085 . 1 . . . . . 23 GLY CA . 52543 1 184 . 1 . 1 24 24 GLY H H 1 8.295 0.001 . 1 . . . . . 24 GLY H . 52543 1 185 . 1 . 1 24 24 GLY HA2 H 1 4.418 0.003 . 2 . . . . . 24 GLY HA2 . 52543 1 186 . 1 . 1 24 24 GLY HA3 H 1 3.647 0.010 . 2 . . . . . 24 GLY HA3 . 52543 1 187 . 1 . 1 24 24 GLY CA C 13 44.471 0.004 . 1 . . . . . 24 GLY CA . 52543 1 188 . 1 . 1 24 24 GLY N N 15 110.572 0.000 . 1 . . . . . 24 GLY N . 52543 1 189 . 1 . 1 25 25 ARG H H 1 8.234 0.002 . 1 . . . . . 25 ARG H . 52543 1 190 . 1 . 1 25 25 ARG HA H 1 5.024 0.004 . 1 . . . . . 25 ARG HA . 52543 1 191 . 1 . 1 25 25 ARG HB2 H 1 1.589 0.002 . 2 . . . . . 25 ARG HB2 . 52543 1 192 . 1 . 1 25 25 ARG HB3 H 1 1.506 0.021 . 2 . . . . . 25 ARG HB3 . 52543 1 193 . 1 . 1 25 25 ARG HG2 H 1 1.435 0.004 . 2 . . . . . 25 ARG HG2 . 52543 1 194 . 1 . 1 25 25 ARG HG3 H 1 1.434 0.008 . 2 . . . . . 25 ARG HG3 . 52543 1 195 . 1 . 1 25 25 ARG HD2 H 1 3.150 0.004 . 1 . . . . . 25 ARG HD2 . 52543 1 196 . 1 . 1 25 25 ARG HD3 H 1 3.151 0.004 . 1 . . . . . 25 ARG HD3 . 52543 1 197 . 1 . 1 25 25 ARG HE H 1 7.205 0.014 . 1 . . . . . 25 ARG HE . 52543 1 198 . 1 . 1 25 25 ARG CA C 13 53.936 0.000 . 1 . . . . . 25 ARG CA . 52543 1 199 . 1 . 1 25 25 ARG CB C 13 26.882 0.004 . 1 . . . . . 25 ARG CB . 52543 1 200 . 1 . 1 25 25 ARG CG C 13 25.944 0.000 . 1 . . . . . 25 ARG CG . 52543 1 201 . 1 . 1 25 25 ARG CD C 13 43.191 0.000 . 1 . . . . . 25 ARG CD . 52543 1 202 . 1 . 1 25 25 ARG N N 15 120.308 0.000 . 1 . . . . . 25 ARG N . 52543 1 203 . 1 . 1 25 25 ARG NE N 15 134.042 0.000 . 1 . . . . . 25 ARG NE . 52543 1 204 . 1 . 1 26 26 CYS H H 1 8.710 0.001 . 1 . . . . . 26 CYS H . 52543 1 205 . 1 . 1 26 26 CYS HA H 1 4.873 0.009 . 1 . . . . . 26 CYS HA . 52543 1 206 . 1 . 1 26 26 CYS HB2 H 1 3.820 0.010 . 2 . . . . . 26 CYS HB2 . 52543 1 207 . 1 . 1 26 26 CYS HB3 H 1 3.149 0.015 . 2 . . . . . 26 CYS HB3 . 52543 1 208 . 1 . 1 26 26 CYS CB C 13 45.499 0.033 . 1 . . . . . 26 CYS CB . 52543 1 209 . 1 . 1 26 26 CYS N N 15 120.634 0.000 . 1 . . . . . 26 CYS N . 52543 1 210 . 1 . 1 27 27 GLU H H 1 9.330 0.007 . 1 . . . . . 27 GLU H . 52543 1 211 . 1 . 1 27 27 GLU HA H 1 4.712 0.003 . 1 . . . . . 27 GLU HA . 52543 1 212 . 1 . 1 27 27 GLU HB2 H 1 1.963 0.006 . 2 . . . . . 27 GLU HB2 . 52543 1 213 . 1 . 1 27 27 GLU HB3 H 1 1.502 0.002 . 2 . . . . . 27 GLU HB3 . 52543 1 214 . 1 . 1 27 27 GLU HG2 H 1 2.317 0.002 . 2 . . . . . 27 GLU HG2 . 52543 1 215 . 1 . 1 27 27 GLU HG3 H 1 2.236 0.009 . 2 . . . . . 27 GLU HG3 . 52543 1 216 . 1 . 1 27 27 GLU CA C 13 52.837 0.000 . 1 . . . . . 27 GLU CA . 52543 1 217 . 1 . 1 27 27 GLU CB C 13 31.428 0.016 . 1 . . . . . 27 GLU CB . 52543 1 218 . 1 . 1 27 27 GLU CG C 13 33.791 0.013 . 1 . . . . . 27 GLU CG . 52543 1 219 . 1 . 1 27 27 GLU N N 15 120.588 0.000 . 1 . . . . . 27 GLU N . 52543 1 220 . 1 . 1 28 28 PRO HA H 1 3.999 0.003 . 1 . . . . . 28 PRO HA . 52543 1 221 . 1 . 1 28 28 PRO HB2 H 1 1.404 0.010 . 2 . . . . . 28 PRO HB2 . 52543 1 222 . 1 . 1 28 28 PRO HB3 H 1 0.419 0.002 . 2 . . . . . 28 PRO HB3 . 52543 1 223 . 1 . 1 28 28 PRO HG2 H 1 0.651 0.004 . 2 . . . . . 28 PRO HG2 . 52543 1 224 . 1 . 1 28 28 PRO HG3 H 1 1.084 0.005 . 2 . . . . . 28 PRO HG3 . 52543 1 225 . 1 . 1 28 28 PRO HD2 H 1 3.151 0.011 . 2 . . . . . 28 PRO HD2 . 52543 1 226 . 1 . 1 28 28 PRO HD3 H 1 2.172 0.001 . 2 . . . . . 28 PRO HD3 . 52543 1 227 . 1 . 1 28 28 PRO CA C 13 62.107 0.000 . 1 . . . . . 28 PRO CA . 52543 1 228 . 1 . 1 28 28 PRO CB C 13 35.679 0.014 . 1 . . . . . 28 PRO CB . 52543 1 229 . 1 . 1 28 28 PRO CD C 13 48.599 0.001 . 1 . . . . . 28 PRO CD . 52543 1 stop_ save_