data_50464 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50464 _Entry.Title ; Solution structure of pase A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-06 _Entry.Accession_date 2020-09-06 _Entry.Last_release_date 2020-09-07 _Entry.Original_release_date 2020-09-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Cyclotides from Brazilian Palicourea sessilis and their effects on human lymphocytes' _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 'Meri Emili' Pinto . F. . 0000-0003-0663-0233 50464 2 'Lai Yue' Chan . . . 0000-0002-9346-2487 50464 3 Johannes Koehbach . . . 0000-0002-7050-2693 50464 4 Seema Devi . . . . 50464 5 Carsten Grundemann . . . 0000-0003-0240-0342 50464 6 Christian Gruber . W. . 0000-0001-6060-7048 50464 7 Mario Gomes . . . . 50464 8 Vanderlan Bolzani . S. . 0000-0001-7019-5825 50464 9 'Eduardo Maffud' Cilli . . . 0000-0002-4767-0904 50464 10 David Craik . J. . 0000-0003-0007-6796 50464 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50464 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 50464 '15N chemical shifts' 25 50464 '1H chemical shifts' 160 50464 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 . . 2021-04-13 . original BMRB . 50464 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50464 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33397096 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cyclotides from Brazilian Palicourea sessilis and Their Effects on Human Lymphocytes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full . _Citation.Journal_volume 84 _Citation.Journal_issue 1 _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 . _Citation.Page_first 81 _Citation.Page_last 90 _Citation.Year 2021 _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 'Meri Emili' Pinto . F. . . 50464 1 2 'Lai Yue' Chan . . . . 50464 1 3 Johannes Koehbach . . . . 50464 1 4 Seema Devi . . . . 50464 1 5 Carsten Grundemann . . . . 50464 1 6 Christian Gruber . W. . . 50464 1 7 Mario Gomes . . . . 50464 1 8 Vanderlan Bolzani . S. . . 50464 1 9 'Eduardo Maffud' Cilli . . . . 50464 1 10 David Craik . J. . . 50464 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Rubiaceae 50464 1 'T-cell proliferation' 50464 1 'cyclic peptide' 50464 1 cytotoxicity 50464 1 hemolytic 50464 1 immunosuppressive 50464 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50464 _Assembly.ID 1 _Assembly.Name 'pase A structure' _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 . _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 'pase A' 1 $entity_1 . . yes native no no . . . 50464 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 5 5 SG . 1 . 1 CYS 19 19 SG . . . 5 CYS SG . . . 19 CYS SG 50464 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . 9 CYS SG . . . 21 CYS SG 50464 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG . . . 14 CYS SG . . . 26 CYS SG 50464 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50464 _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 ; GLPVCGETCVGGTCNTPGCV CSWPVCTRN ; _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 29 _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 2890.31 _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 cytotoxic 50464 1 hemolytic 50464 1 immunosuppressive 50464 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 . GLY . 50464 1 2 . LEU . 50464 1 3 . PRO . 50464 1 4 . VAL . 50464 1 5 . CYS . 50464 1 6 . GLY . 50464 1 7 . GLU . 50464 1 8 . THR . 50464 1 9 . CYS . 50464 1 10 . VAL . 50464 1 11 . GLY . 50464 1 12 . GLY . 50464 1 13 . THR . 50464 1 14 . CYS . 50464 1 15 . ASN . 50464 1 16 . THR . 50464 1 17 . PRO . 50464 1 18 . GLY . 50464 1 19 . CYS . 50464 1 20 . VAL . 50464 1 21 . CYS . 50464 1 22 . SER . 50464 1 23 . TRP . 50464 1 24 . PRO . 50464 1 25 . VAL . 50464 1 26 . CYS . 50464 1 27 . THR . 50464 1 28 . ARG . 50464 1 29 . ASN . 50464 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 . GLY 1 1 50464 1 . LEU 2 2 50464 1 . PRO 3 3 50464 1 . VAL 4 4 50464 1 . CYS 5 5 50464 1 . GLY 6 6 50464 1 . GLU 7 7 50464 1 . THR 8 8 50464 1 . CYS 9 9 50464 1 . VAL 10 10 50464 1 . GLY 11 11 50464 1 . GLY 12 12 50464 1 . THR 13 13 50464 1 . CYS 14 14 50464 1 . ASN 15 15 50464 1 . THR 16 16 50464 1 . PRO 17 17 50464 1 . GLY 18 18 50464 1 . CYS 19 19 50464 1 . VAL 20 20 50464 1 . CYS 21 21 50464 1 . SER 22 22 50464 1 . TRP 23 23 50464 1 . PRO 24 24 50464 1 . VAL 25 25 50464 1 . CYS 26 26 50464 1 . THR 27 27 50464 1 . ARG 28 28 50464 1 . ASN 29 29 50464 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 50464 _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 . 259429 organism . 'Palicourea sessilis' 'Palicourea sessilis' . . Eukaryota Viridiplantae Palicourea sessilis . . . . . . . . . . . . . 50464 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 50464 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . 'plant material extraction followed by peptide isolation' 50464 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50464 _Sample.ID 1 _Sample.Name 'pase A' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'peptide dissolved in 90% H2O/10% D2O' _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 'pase A' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 50464 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 50464 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pase A at 298K' _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 pH 4.5 0.1 pH 50464 1 temperature 298 0.1 K 50464 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50464 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50464 1 processing . 50464 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50464 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50464 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50464 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50464 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50464 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50464 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50464 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 50464 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal direct . . . . . . 50464 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50464 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal direct . . . . . . 50464 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 50464 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'pase A chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H TOCSY' . . . 50464 1 3 '2D 1H-1H NOESY' . . . 50464 1 4 '2D 1H-13C HSQC' . . . 50464 1 5 '2D 1H-15N HSQC' . . . 50464 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50464 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 GLY H H 1 8.982 0.001 . 1 . . . . . 1 GLY H . 50464 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.235 0.000 . 1 . . . . . 1 GLY HA2 . 50464 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.596 0.000 . 1 . . . . . 1 GLY HA3 . 50464 1 4 . 1 . 1 1 1 GLY N N 15 101.896 0.000 . 1 . . . . . 1 GLY N . 50464 1 5 . 1 . 1 2 2 LEU H H 1 7.743 0.011 . 1 . . . . . 2 LEU H . 50464 1 6 . 1 . 1 2 2 LEU HA H 1 5.082 0.000 . 1 . . . . . 2 LEU HA . 50464 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.925 0.000 . 1 . . . . . 2 LEU HB2 . 50464 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.696 0.001 . 1 . . . . . 2 LEU HB3 . 50464 1 9 . 1 . 1 2 2 LEU HG H 1 1.496 0.002 . 1 . . . . . 2 LEU HG . 50464 1 10 . 1 . 1 2 2 LEU HD11 H 1 0.987 0.001 . 1 . . . . . 2 LEU HD11 . 50464 1 11 . 1 . 1 2 2 LEU HD12 H 1 0.987 0.001 . 1 . . . . . 2 LEU HD12 . 50464 1 12 . 1 . 1 2 2 LEU HD13 H 1 0.987 0.001 . 1 . . . . . 2 LEU HD13 . 50464 1 13 . 1 . 1 2 2 LEU HD21 H 1 0.917 0.002 . 1 . . . . . 2 LEU HD21 . 50464 1 14 . 1 . 1 2 2 LEU HD22 H 1 0.917 0.002 . 1 . . . . . 2 LEU HD22 . 50464 1 15 . 1 . 1 2 2 LEU HD23 H 1 0.917 0.002 . 1 . . . . . 2 LEU HD23 . 50464 1 16 . 1 . 1 2 2 LEU CB C 13 26.885 0.000 . 1 . . . . . 2 LEU CB . 50464 1 17 . 1 . 1 2 2 LEU CG C 13 46.499 0.000 . 1 . . . . . 2 LEU CG . 50464 1 18 . 1 . 1 2 2 LEU CD1 C 13 28.101 0.000 . 1 . . . . . 2 LEU CD1 . 50464 1 19 . 1 . 1 2 2 LEU CD2 C 13 25.321 0.000 . 1 . . . . . 2 LEU CD2 . 50464 1 20 . 1 . 1 2 2 LEU N N 15 120.241 0.000 . 1 . . . . . 2 LEU N . 50464 1 21 . 1 . 1 3 3 PRO HA H 1 5.098 0.000 . 1 . . . . . 3 PRO HA . 50464 1 22 . 1 . 1 3 3 PRO HB2 H 1 1.751 0.003 . 1 . . . . . 3 PRO HB2 . 50464 1 23 . 1 . 1 3 3 PRO HB3 H 1 2.467 0.000 . 1 . . . . . 3 PRO HB3 . 50464 1 24 . 1 . 1 3 3 PRO HG2 H 1 2.183 0.000 . 1 . . . . . 3 PRO HG2 . 50464 1 25 . 1 . 1 3 3 PRO HG3 H 1 2.061 0.002 . 1 . . . . . 3 PRO HG3 . 50464 1 26 . 1 . 1 3 3 PRO HD2 H 1 3.796 0.002 . 1 . . . . . 3 PRO HD2 . 50464 1 27 . 1 . 1 3 3 PRO HD3 H 1 3.796 0.002 . 1 . . . . . 3 PRO HD3 . 50464 1 28 . 1 . 1 3 3 PRO CB C 13 28.19 0.002 . 1 . . . . . 3 PRO CB . 50464 1 29 . 1 . 1 3 3 PRO CG C 13 30.263 0.008 . 1 . . . . . 3 PRO CG . 50464 1 30 . 1 . 1 3 3 PRO CD C 13 53.098 0.000 . 1 . . . . . 3 PRO CD . 50464 1 31 . 1 . 1 4 4 VAL H H 1 8.156 0.010 . 1 . . . . . 4 VAL H . 50464 1 32 . 1 . 1 4 4 VAL HA H 1 4.671 0.000 . 1 . . . . . 4 VAL HA . 50464 1 33 . 1 . 1 4 4 VAL HB H 1 2.592 0.003 . 1 . . . . . 4 VAL HB . 50464 1 34 . 1 . 1 4 4 VAL HG11 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG11 . 50464 1 35 . 1 . 1 4 4 VAL HG12 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG12 . 50464 1 36 . 1 . 1 4 4 VAL HG13 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG13 . 50464 1 37 . 1 . 1 4 4 VAL HG21 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG21 . 50464 1 38 . 1 . 1 4 4 VAL HG22 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG22 . 50464 1 39 . 1 . 1 4 4 VAL HG23 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG23 . 50464 1 40 . 1 . 1 4 4 VAL CA C 13 62.267 0.000 . 1 . . . . . 4 VAL CA . 50464 1 41 . 1 . 1 4 4 VAL CB C 13 34.060 0.000 . 1 . . . . . 4 VAL CB . 50464 1 42 . 1 . 1 4 4 VAL N N 15 115.479 0.000 . 1 . . . . . 4 VAL N . 50464 1 43 . 1 . 1 5 5 CYS H H 1 8.048 0.008 . 1 . . . . . 5 CYS H . 50464 1 44 . 1 . 1 5 5 CYS HA H 1 4.445 0.003 . 1 . . . . . 5 CYS HA . 50464 1 45 . 1 . 1 5 5 CYS HB2 H 1 3.365 0.003 . 1 . . . . . 5 CYS HB2 . 50464 1 46 . 1 . 1 5 5 CYS HB3 H 1 3.035 0.000 . 1 . . . . . 5 CYS HB3 . 50464 1 47 . 1 . 1 5 5 CYS CB C 13 51.810 0.000 . 1 . . . . . 5 CYS CB . 50464 1 48 . 1 . 1 5 5 CYS N N 15 119.204 0.000 . 1 . . . . . 5 CYS N . 50464 1 49 . 1 . 1 6 6 GLY H H 1 8.526 0.012 . 1 . . . . . 6 GLY H . 50464 1 50 . 1 . 1 6 6 GLY HA2 H 1 3.835 0.000 . 1 . . . . . 6 GLY HA2 . 50464 1 51 . 1 . 1 6 6 GLY HA3 H 1 3.737 0.000 . 1 . . . . . 6 GLY HA3 . 50464 1 52 . 1 . 1 6 6 GLY N N 15 110.500 0.000 . 1 . . . . . 6 GLY N . 50464 1 53 . 1 . 1 7 7 GLU H H 1 7.173 0.009 . 1 . . . . . 7 GLU H . 50464 1 54 . 1 . 1 7 7 GLU HA H 1 4.803 0.000 . 1 . . . . . 7 GLU HA . 50464 1 55 . 1 . 1 7 7 GLU HB2 H 1 1.935 0.019 . 1 . . . . . 7 GLU HB2 . 50464 1 56 . 1 . 1 7 7 GLU HB3 H 1 1.878 0.014 . 1 . . . . . 7 GLU HB3 . 50464 1 57 . 1 . 1 7 7 GLU HG2 H 1 2.509 0.002 . 1 . . . . . 7 GLU HG2 . 50464 1 58 . 1 . 1 7 7 GLU HG3 H 1 2.413 0.002 . 1 . . . . . 7 GLU HG3 . 50464 1 59 . 1 . 1 7 7 GLU CB C 13 41.16 0.000 . 1 . . . . . 7 GLU CB . 50464 1 60 . 1 . 1 7 7 GLU CG C 13 37.277 0.003 . 1 . . . . . 7 GLU CG . 50464 1 61 . 1 . 1 7 7 GLU N N 15 115.257 0.000 . 1 . . . . . 7 GLU N . 50464 1 62 . 1 . 1 8 8 THR H H 1 8.470 0.009 . 1 . . . . . 8 THR H . 50464 1 63 . 1 . 1 8 8 THR HA H 1 4.555 0.000 . 1 . . . . . 8 THR HA . 50464 1 64 . 1 . 1 8 8 THR HB H 1 4.442 0.001 . 1 . . . . . 8 THR HB . 50464 1 65 . 1 . 1 8 8 THR HG21 H 1 1.161 0.000 . 1 . . . . . 8 THR HG21 . 50464 1 66 . 1 . 1 8 8 THR HG22 H 1 1.161 0.000 . 1 . . . . . 8 THR HG22 . 50464 1 67 . 1 . 1 8 8 THR HG23 H 1 1.161 0.000 . 1 . . . . . 8 THR HG23 . 50464 1 68 . 1 . 1 8 8 THR CB C 13 73.670 0.000 . 1 . . . . . 8 THR CB . 50464 1 69 . 1 . 1 8 8 THR N N 15 115.006 0.000 . 1 . . . . . 8 THR N . 50464 1 70 . 1 . 1 9 9 CYS H H 1 8.325 0.006 . 1 . . . . . 9 CYS H . 50464 1 71 . 1 . 1 9 9 CYS HA H 1 4.962 0.000 . 1 . . . . . 9 CYS HA . 50464 1 72 . 1 . 1 9 9 CYS HB2 H 1 3.190 0.001 . 1 . . . . . 9 CYS HB2 . 50464 1 73 . 1 . 1 9 9 CYS HB3 H 1 2.917 0.003 . 1 . . . . . 9 CYS HB3 . 50464 1 74 . 1 . 1 9 9 CYS CB C 13 50.425 0.015 . 1 . . . . . 9 CYS CB . 50464 1 75 . 1 . 1 9 9 CYS N N 15 115.936 0.000 . 1 . . . . . 9 CYS N . 50464 1 76 . 1 . 1 10 10 VAL H H 1 8.544 0.006 . 1 . . . . . 10 VAL H . 50464 1 77 . 1 . 1 10 10 VAL HA H 1 3.874 0.001 . 1 . . . . . 10 VAL HA . 50464 1 78 . 1 . 1 10 10 VAL HB H 1 2.050 0.001 . 1 . . . . . 10 VAL HB . 50464 1 79 . 1 . 1 10 10 VAL HG11 H 1 1.031 0.001 . 1 . . . . . 10 VAL HG11 . 50464 1 80 . 1 . 1 10 10 VAL HG12 H 1 1.031 0.001 . 1 . . . . . 10 VAL HG12 . 50464 1 81 . 1 . 1 10 10 VAL HG13 H 1 1.031 0.001 . 1 . . . . . 10 VAL HG13 . 50464 1 82 . 1 . 1 10 10 VAL HG21 H 1 0.974 0.004 . 1 . . . . . 10 VAL HG21 . 50464 1 83 . 1 . 1 10 10 VAL HG22 H 1 0.974 0.004 . 1 . . . . . 10 VAL HG22 . 50464 1 84 . 1 . 1 10 10 VAL HG23 H 1 0.974 0.004 . 1 . . . . . 10 VAL HG23 . 50464 1 85 . 1 . 1 10 10 VAL CA C 13 68.119 0.000 . 1 . . . . . 10 VAL CA . 50464 1 86 . 1 . 1 10 10 VAL CB C 13 38.047 0.000 . 1 . . . . . 10 VAL CB . 50464 1 87 . 1 . 1 10 10 VAL CG1 C 13 23.936 0.000 . 1 . . . . . 10 VAL CG1 . 50464 1 88 . 1 . 1 10 10 VAL CG2 C 13 23.936 0.000 . 1 . . . . . 10 VAL CG2 . 50464 1 89 . 1 . 1 10 10 VAL N N 15 123.258 0.000 . 1 . . . . . 10 VAL N . 50464 1 90 . 1 . 1 11 11 GLY H H 1 8.722 0.005 . 1 . . . . . 11 GLY H . 50464 1 91 . 1 . 1 11 11 GLY HA2 H 1 4.253 0.000 . 1 . . . . . 11 GLY HA2 . 50464 1 92 . 1 . 1 11 11 GLY HA3 H 1 3.853 0.000 . 1 . . . . . 11 GLY HA3 . 50464 1 93 . 1 . 1 11 11 GLY N N 15 110.162 0.000 . 1 . . . . . 11 GLY N . 50464 1 94 . 1 . 1 12 12 GLY H H 1 8.272 0.009 . 1 . . . . . 12 GLY H . 50464 1 95 . 1 . 1 12 12 GLY HA2 H 1 4.420 0.000 . 1 . . . . . 12 GLY HA2 . 50464 1 96 . 1 . 1 12 12 GLY HA3 H 1 4.057 0.000 . 1 . . . . . 12 GLY HA3 . 50464 1 97 . 1 . 1 12 12 GLY N N 15 106.656 0.000 . 1 . . . . . 12 GLY N . 50464 1 98 . 1 . 1 13 13 THR H H 1 7.874 0.009 . 1 . . . . . 13 THR H . 50464 1 99 . 1 . 1 13 13 THR HA H 1 4.710 0.000 . 1 . . . . . 13 THR HA . 50464 1 100 . 1 . 1 13 13 THR HB H 1 4.102 0.001 . 1 . . . . . 13 THR HB . 50464 1 101 . 1 . 1 13 13 THR HG21 H 1 1.151 0.001 . 1 . . . . . 13 THR HG21 . 50464 1 102 . 1 . 1 13 13 THR HG22 H 1 1.151 0.001 . 1 . . . . . 13 THR HG22 . 50464 1 103 . 1 . 1 13 13 THR HG23 H 1 1.151 0.001 . 1 . . . . . 13 THR HG23 . 50464 1 104 . 1 . 1 13 13 THR CB C 13 74.489 0.000 . 1 . . . . . 13 THR CB . 50464 1 105 . 1 . 1 13 13 THR CG2 C 13 24.296 0.000 . 1 . . . . . 13 THR CG2 . 50464 1 106 . 1 . 1 13 13 THR N N 15 113.046 0.000 . 1 . . . . . 13 THR N . 50464 1 107 . 1 . 1 14 14 CYS H H 1 8.606 0.008 . 1 . . . . . 14 CYS H . 50464 1 108 . 1 . 1 14 14 CYS HA H 1 4.709 0.000 . 1 . . . . . 14 CYS HA . 50464 1 109 . 1 . 1 14 14 CYS HB2 H 1 3.066 0.000 . 1 . . . . . 14 CYS HB2 . 50464 1 110 . 1 . 1 14 14 CYS HB3 H 1 2.703 0.001 . 1 . . . . . 14 CYS HB3 . 50464 1 111 . 1 . 1 14 14 CYS CB C 13 48.116 0.011 . 1 . . . . . 14 CYS CB . 50464 1 112 . 1 . 1 14 14 CYS N N 15 120.610 0.000 . 1 . . . . . 14 CYS N . 50464 1 113 . 1 . 1 15 15 ASN HA H 1 4.712 0.000 . 1 . . . . . 15 ASN HA . 50464 1 114 . 1 . 1 15 15 ASN HB2 H 1 2.784 0.003 . 1 . . . . . 15 ASN HB2 . 50464 1 115 . 1 . 1 15 15 ASN CB C 13 42.736 0.000 . 1 . . . . . 15 ASN CB . 50464 1 116 . 1 . 1 16 16 THR H H 1 9.057 0.003 . 1 . . . . . 16 THR H . 50464 1 117 . 1 . 1 16 16 THR HA H 1 4.406 0.000 . 1 . . . . . 16 THR HA . 50464 1 118 . 1 . 1 16 16 THR HB H 1 4.258 0.000 . 1 . . . . . 16 THR HB . 50464 1 119 . 1 . 1 16 16 THR HG21 H 1 1.326 0.004 . 1 . . . . . 16 THR HG1 . 50464 1 120 . 1 . 1 16 16 THR HG22 H 1 1.326 0.004 . 1 . . . . . 16 THR HG1 . 50464 1 121 . 1 . 1 16 16 THR HG23 H 1 1.326 0.004 . 1 . . . . . 16 THR HG1 . 50464 1 122 . 1 . 1 16 16 THR CG2 C 13 24.724 0.001 . 1 . . . . . 16 THR CG2 . 50464 1 123 . 1 . 1 16 16 THR N N 15 122.069 0.000 . 1 . . . . . 16 THR N . 50464 1 124 . 1 . 1 17 17 PRO HA H 1 4.264 0.004 . 1 . . . . . 17 PRO HA . 50464 1 125 . 1 . 1 17 17 PRO HB2 H 1 1.905 0.003 . 1 . . . . . 17 PRO HB2 . 50464 1 126 . 1 . 1 17 17 PRO HB3 H 1 2.320 0.002 . 1 . . . . . 17 PRO HB3 . 50464 1 127 . 1 . 1 17 17 PRO HG2 H 1 2.146 0.000 . 1 . . . . . 17 PRO HG2 . 50464 1 128 . 1 . 1 17 17 PRO HG3 H 1 2.008 0.002 . 1 . . . . . 17 PRO HG3 . 50464 1 129 . 1 . 1 17 17 PRO HD2 H 1 4.170 0.004 . 1 . . . . . 17 PRO HD2 . 50464 1 130 . 1 . 1 17 17 PRO HD3 H 1 3.706 0.004 . 1 . . . . . 17 PRO HD3 . 50464 1 131 . 1 . 1 17 17 PRO CA C 13 67.255 0.000 . 1 . . . . . 17 PRO CA . 50464 1 132 . 1 . 1 17 17 PRO CB C 13 34.691 0.004 . 1 . . . . . 17 PRO CB . 50464 1 133 . 1 . 1 17 17 PRO CG C 13 30.492 0.005 . 1 . . . . . 17 PRO CG . 50464 1 134 . 1 . 1 17 17 PRO CD C 13 54.482 0.011 . 1 . . . . . 17 PRO CD . 50464 1 135 . 1 . 1 18 18 GLY H H 1 8.780 0.006 . 1 . . . . . 18 GLY H . 50464 1 136 . 1 . 1 18 18 GLY HA2 H 1 4.186 0.000 . 1 . . . . . 18 GLY HA2 . 50464 1 137 . 1 . 1 18 18 GLY HA3 H 1 3.675 0.000 . 1 . . . . . 18 GLY HA3 . 50464 1 138 . 1 . 1 18 18 GLY N N 15 111.836 0.000 . 1 . . . . . 18 GLY N . 50464 1 139 . 1 . 1 19 19 CYS H H 1 7.695 0.011 . 1 . . . . . 19 CYS H . 50464 1 140 . 1 . 1 19 19 CYS HA H 1 5.354 0.000 . 1 . . . . . 19 CYS HA . 50464 1 141 . 1 . 1 19 19 CYS HB2 H 1 3.827 0.000 . 1 . . . . . 19 CYS HB2 . 50464 1 142 . 1 . 1 19 19 CYS HB3 H 1 2.608 0.003 . 1 . . . . . 19 CYS HB3 . 50464 1 143 . 1 . 1 19 19 CYS CB C 13 47.58 0.000 . 1 . . . . . 19 CYS CB . 50464 1 144 . 1 . 1 19 19 CYS N N 15 117.540 0.000 . 1 . . . . . 19 CYS N . 50464 1 145 . 1 . 1 20 20 VAL H H 1 9.397 0.001 . 1 . . . . . 20 VAL H . 50464 1 146 . 1 . 1 20 20 VAL HA H 1 4.437 0.000 . 1 . . . . . 20 VAL HA . 50464 1 147 . 1 . 1 20 20 VAL HB H 1 2.049 0.002 . 1 . . . . . 20 VAL HB . 50464 1 148 . 1 . 1 20 20 VAL HG11 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG11 . 50464 1 149 . 1 . 1 20 20 VAL HG12 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG12 . 50464 1 150 . 1 . 1 20 20 VAL HG13 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG13 . 50464 1 151 . 1 . 1 20 20 VAL HG21 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG21 . 50464 1 152 . 1 . 1 20 20 VAL HG22 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG22 . 50464 1 153 . 1 . 1 20 20 VAL HG23 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG23 . 50464 1 154 . 1 . 1 20 20 VAL CB C 13 34.735 0.000 . 1 . . . . . 20 VAL CB . 50464 1 155 . 1 . 1 20 20 VAL N N 15 119.076 0.000 . 1 . . . . . 20 VAL N . 50464 1 156 . 1 . 1 21 21 CYS H H 1 8.975 0.000 . 1 . . . . . 21 CYS H . 50464 1 157 . 1 . 1 21 21 CYS HA H 1 4.595 0.000 . 1 . . . . . 21 CYS HA . 50464 1 158 . 1 . 1 21 21 CYS HB2 H 1 3.074 0.002 . 1 . . . . . 21 CYS HB2 . 50464 1 159 . 1 . 1 21 21 CYS HB3 H 1 2.797 0.000 . 1 . . . . . 21 CYS HB3 . 50464 1 160 . 1 . 1 21 21 CYS CB C 13 42.697 0.000 . 1 . . . . . 21 CYS CB . 50464 1 161 . 1 . 1 21 21 CYS N N 15 121.885 0.000 . 1 . . . . . 21 CYS N . 50464 1 162 . 1 . 1 22 22 SER H H 1 8.992 0.000 . 1 . . . . . 22 SER H . 50464 1 163 . 1 . 1 22 22 SER HA H 1 4.752 0.000 . 1 . . . . . 22 SER HA . 50464 1 164 . 1 . 1 22 22 SER HB2 H 1 3.849 0.004 . 1 . . . . . 22 SER HB2 . 50464 1 165 . 1 . 1 22 22 SER HB3 H 1 3.849 0.004 . 1 . . . . . 22 SER HB3 . 50464 1 166 . 1 . 1 22 22 SER CB C 13 61.297 0.000 . 1 . . . . . 22 SER CB . 50464 1 167 . 1 . 1 22 22 SER N N 15 132.47 0.000 . 1 . . . . . 22 SER N . 50464 1 168 . 1 . 1 23 23 TRP HA H 1 4.086 0.003 . 1 . . . . . 23 TRP HA . 50464 1 169 . 1 . 1 23 23 TRP HB2 H 1 3.272 0.001 . 1 . . . . . 23 TRP HB2 . 50464 1 170 . 1 . 1 23 23 TRP HB3 H 1 3.272 0.001 . 1 . . . . . 23 TRP HB3 . 50464 1 171 . 1 . 1 23 23 TRP HD1 H 1 7.329 0.002 . 1 . . . . . 23 TRP HD1 . 50464 1 172 . 1 . 1 23 23 TRP HE1 H 1 10.392 0.004 . 1 . . . . . 23 TRP HE1 . 50464 1 173 . 1 . 1 23 23 TRP HE3 H 1 7.449 0.000 . 1 . . . . . 23 TRP HE3 . 50464 1 174 . 1 . 1 23 23 TRP HZ2 H 1 7.560 0.000 . 1 . . . . . 23 TRP HZ2 . 50464 1 175 . 1 . 1 23 23 TRP HZ3 H 1 7.154 0.002 . 1 . . . . . 23 TRP HZ3 . 50464 1 176 . 1 . 1 23 23 TRP HH2 H 1 7.261 0.000 . 1 . . . . . 23 TRP HH2 . 50464 1 177 . 1 . 1 23 23 TRP CA C 13 62.109 0.000 . 1 . . . . . 23 TRP CA . 50464 1 178 . 1 . 1 23 23 TRP CB C 13 32.651 0.000 . 1 . . . . . 23 TRP CB . 50464 1 179 . 1 . 1 23 23 TRP NE1 N 15 130.595 0.000 . 1 . . . . . 23 TRP NE1 . 50464 1 180 . 1 . 1 24 24 PRO HA H 1 3.450 0.002 . 1 . . . . . 24 PRO HA . 50464 1 181 . 1 . 1 24 24 PRO HB3 H 1 1.727 0.001 . 1 . . . . . 24 PRO HB3 . 50464 1 182 . 1 . 1 24 24 PRO HG2 H 1 1.419 0.000 . 1 . . . . . 24 PRO HG2 . 50464 1 183 . 1 . 1 24 24 PRO HG3 H 1 1.322 0.000 . 1 . . . . . 24 PRO HG3 . 50464 1 184 . 1 . 1 24 24 PRO HD2 H 1 3.256 0.002 . 1 . . . . . 24 PRO HD2 . 50464 1 185 . 1 . 1 24 24 PRO HD3 H 1 3.201 0.002 . 1 . . . . . 24 PRO HD3 . 50464 1 186 . 1 . 1 24 24 PRO CA C 13 67.851 0.000 . 1 . . . . . 24 PRO CA . 50464 1 187 . 1 . 1 24 24 PRO CB C 13 34.917 0.000 . 1 . . . . . 24 PRO CB . 50464 1 188 . 1 . 1 24 24 PRO CD C 13 51.781 0.000 . 1 . . . . . 24 PRO CD . 50464 1 189 . 1 . 1 25 25 VAL H H 1 8.236 0.007 . 1 . . . . . 25 VAL H . 50464 1 190 . 1 . 1 25 25 VAL HA H 1 4.224 0.000 . 1 . . . . . 25 VAL HA . 50464 1 191 . 1 . 1 25 25 VAL HB H 1 1.938 0.002 . 1 . . . . . 25 VAL HB . 50464 1 192 . 1 . 1 25 25 VAL HG11 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG11 . 50464 1 193 . 1 . 1 25 25 VAL HG12 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG12 . 50464 1 194 . 1 . 1 25 25 VAL HG13 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG13 . 50464 1 195 . 1 . 1 25 25 VAL HG21 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG21 . 50464 1 196 . 1 . 1 25 25 VAL HG22 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG22 . 50464 1 197 . 1 . 1 25 25 VAL HG23 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG23 . 50464 1 198 . 1 . 1 25 25 VAL CA C 13 64.965 0.000 . 1 . . . . . 25 VAL CA . 50464 1 199 . 1 . 1 25 25 VAL CB C 13 38.093 0.000 . 1 . . . . . 25 VAL CB . 50464 1 200 . 1 . 1 25 25 VAL CG1 C 13 22.284 0.000 . 1 . . . . . 25 VAL CG1 . 50464 1 201 . 1 . 1 25 25 VAL CG2 C 13 22.284 0.000 . 1 . . . . . 25 VAL CG2 . 50464 1 202 . 1 . 1 25 25 VAL N N 15 125.688 0.000 . 1 . . . . . 25 VAL N . 50464 1 203 . 1 . 1 26 26 CYS H H 1 7.705 0.009 . 1 . . . . . 26 CYS H . 50464 1 204 . 1 . 1 26 26 CYS HA H 1 5.172 0.000 . 1 . . . . . 26 CYS HA . 50464 1 205 . 1 . 1 26 26 CYS HB2 H 1 3.222 0.000 . 1 . . . . . 26 CYS HB2 . 50464 1 206 . 1 . 1 26 26 CYS HB3 H 1 2.743 0.002 . 1 . . . . . 26 CYS HB3 . 50464 1 207 . 1 . 1 26 26 CYS CB C 13 46.667 0.000 . 1 . . . . . 26 CYS CB . 50464 1 208 . 1 . 1 27 27 THR H H 1 9.919 0.000 . 1 . . . . . 27 THR H . 50464 1 209 . 1 . 1 27 27 THR HA H 1 5.069 0.000 . 1 . . . . . 27 THR HA . 50464 1 210 . 1 . 1 27 27 THR N N 15 114.819 0.000 . 1 . . . . . 27 THR N . 50464 1 211 . 1 . 1 28 28 ARG H H 1 8.762 0.004 . 1 . . . . . 28 ARG H . 50464 1 212 . 1 . 1 28 28 ARG HA H 1 4.754 0.000 . 1 . . . . . 28 ARG HA . 50464 1 213 . 1 . 1 28 28 ARG HB2 H 1 1.689 0.004 . 1 . . . . . 28 ARG HB2 . 50464 1 214 . 1 . 1 28 28 ARG HB3 H 1 1.615 0.005 . 1 . . . . . 28 ARG HB3 . 50464 1 215 . 1 . 1 28 28 ARG HG2 H 1 1.408 0.007 . 1 . . . . . 28 ARG HG2 . 50464 1 216 . 1 . 1 28 28 ARG HG3 H 1 1.408 0.007 . 1 . . . . . 28 ARG HG3 . 50464 1 217 . 1 . 1 28 28 ARG HD2 H 1 3.179 0.002 . 1 . . . . . 28 ARG HD2 . 50464 1 218 . 1 . 1 28 28 ARG HD3 H 1 3.179 0.002 . 1 . . . . . 28 ARG HD3 . 50464 1 219 . 1 . 1 28 28 ARG HE H 1 6.964 0.015 . 1 . . . . . 28 ARG HE . 50464 1 220 . 1 . 1 28 28 ARG CB C 13 35.667 0.000 . 1 . . . . . 28 ARG CB . 50464 1 221 . 1 . 1 28 28 ARG CG C 13 30.147 0.000 . 1 . . . . . 28 ARG CG . 50464 1 222 . 1 . 1 28 28 ARG CD C 13 46.520 0.000 . 1 . . . . . 28 ARG CD . 50464 1 223 . 1 . 1 28 28 ARG N N 15 120.417 0.000 . 1 . . . . . 28 ARG N . 50464 1 224 . 1 . 1 28 28 ARG NE N 15 123.726 0.000 . 1 . . . . . 28 ARG NE . 50464 1 225 . 1 . 1 29 29 ASN H H 1 9.601 0.003 . 1 . . . . . 29 ASN H . 50464 1 226 . 1 . 1 29 29 ASN HA H 1 4.397 0.001 . 1 . . . . . 29 ASN HA . 50464 1 227 . 1 . 1 29 29 ASN HB2 H 1 2.850 0.001 . 1 . . . . . 29 ASN HB2 . 50464 1 228 . 1 . 1 29 29 ASN HB3 H 1 3.093 0.002 . 1 . . . . . 29 ASN HB3 . 50464 1 229 . 1 . 1 29 29 ASN CA C 13 57.400 0.000 . 1 . . . . . 29 ASN CA . 50464 1 230 . 1 . 1 29 29 ASN CB C 13 40.462 0.007 . 1 . . . . . 29 ASN CB . 50464 1 231 . 1 . 1 29 29 ASN N N 15 127.906 0.000 . 1 . . . . . 29 ASN N . 50464 1 stop_ save_