data_50900 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50900 _Entry.Title ; A peptide with high affinity for murine double minute2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-18 _Entry.Accession_date 2021-04-18 _Entry.Last_release_date 2021-04-19 _Entry.Original_release_date 2021-04-19 _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 Shihui Fan . . . . 50900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 50900 '15N chemical shifts' 18 50900 '1H chemical shifts' 150 50900 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-09 2021-04-18 update BMRB 'update entry citation' 50900 1 . . 2021-04-30 2021-04-18 original author 'original release' 50900 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50900 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34567500 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An evolution-inspired strategy to design disulfide-rich peptides tolerant to extensive sequence manipulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 12 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 11464 _Citation.Page_last 11472 _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 Jun Zha J. . . . 50900 1 2 Jinjing Li J. . . . 50900 1 3 Shihui Fan S. . . . 50900 1 4 Zengping Duan Z. . . . 50900 1 5 Yibing Zhao Y. . . . 50900 1 6 Chuanliu Wu C. . . . 50900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50900 _Assembly.ID 1 _Assembly.Name 'Peptide 16x_MDM2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 16x_MDM2 1 $entity_1 . . yes native no no . . . 50900 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 25 25 SG . . . . . . . . . . . . 50900 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 50900 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 50900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50900 _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 ; GCEKATESESPCPCIFPELC PWIVCC ; _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 26 _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 . GLY . 50900 1 2 . CYS . 50900 1 3 . GLU . 50900 1 4 . LYS . 50900 1 5 . ALA . 50900 1 6 . THR . 50900 1 7 . GLU . 50900 1 8 . SER . 50900 1 9 . GLU . 50900 1 10 . SER . 50900 1 11 . PRO . 50900 1 12 . CYS . 50900 1 13 . PRO . 50900 1 14 . CYS . 50900 1 15 . ILE . 50900 1 16 . PHE . 50900 1 17 . PRO . 50900 1 18 . GLU . 50900 1 19 . LEU . 50900 1 20 . CYS . 50900 1 21 . PRO . 50900 1 22 . TRP . 50900 1 23 . ILE . 50900 1 24 . VAL . 50900 1 25 . CYS . 50900 1 26 . CYS . 50900 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 50900 1 . CYS 2 2 50900 1 . GLU 3 3 50900 1 . LYS 4 4 50900 1 . ALA 5 5 50900 1 . THR 6 6 50900 1 . GLU 7 7 50900 1 . SER 8 8 50900 1 . GLU 9 9 50900 1 . SER 10 10 50900 1 . PRO 11 11 50900 1 . CYS 12 12 50900 1 . PRO 13 13 50900 1 . CYS 14 14 50900 1 . ILE 15 15 50900 1 . PHE 16 16 50900 1 . PRO 17 17 50900 1 . GLU 18 18 50900 1 . LEU 19 19 50900 1 . CYS 20 20 50900 1 . PRO 21 21 50900 1 . TRP 22 22 50900 1 . ILE 23 23 50900 1 . VAL 24 24 50900 1 . CYS 25 25 50900 1 . CYS 26 26 50900 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 50900 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50900 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 50900 _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' . . . . . . . . . . . . . . . . 50900 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50900 _Sample.ID 1 _Sample.Name sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '50% Acetonitrile/ 50% H2O' _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 16x_MDM2 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 50900 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 50900 _Sample_condition_list.ID 1 _Sample_condition_list.Name general _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 50900 1 pH 7 . pH 50900 1 pressure 1 . atm 50900 1 temperature 298 . K 50900 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50900 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50900 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50900 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50900 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50900 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50900 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 50900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600MHz' _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 50900 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50900 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50900 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50900 1 4 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50900 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50900 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 50900 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _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 water protons . . . . ppm 4.7 external indirect . . . . . . 50900 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50900 1 N 15 water protons . . . . ppm 4.7 external indirect . . . . . . 50900 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 50900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 16x_mdm2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50900 1 2 '2D 1H-13C HSQC' . . . 50900 1 3 '2D 1H-1H NOESY' . . . 50900 1 4 '2D 1H-1H COSY' . . . 50900 1 5 '2D 1H-1H TOCSY' . . . 50900 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 . . 50900 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 7.927 0.01 . . . . . . . 1 GLY H . 50900 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.838 0.00 . . . . . . . 1 GLY HA2 . 50900 1 3 . 1 . 1 1 1 GLY CA C 13 42.847 0.00 . . . . . . . 1 GLY CA . 50900 1 4 . 1 . 1 1 1 GLY N N 15 112.664 0.00 . . . . . . . 1 GLY N . 50900 1 5 . 1 . 1 2 2 CYS H H 1 8.133 0.00 . . . . . . . 2 CYS H . 50900 1 6 . 1 . 1 2 2 CYS HA H 1 4.584 0.00 . . . . . . . 2 CYS HA . 50900 1 7 . 1 . 1 2 2 CYS HB2 H 1 3.178 0.01 . . . . . . . 2 CYS HB2 . 50900 1 8 . 1 . 1 2 2 CYS HB3 H 1 2.902 0.01 . . . . . . . 2 CYS HB3 . 50900 1 9 . 1 . 1 2 2 CYS CB C 13 38.331 0.04 . . . . . . . 2 CYS CB . 50900 1 10 . 1 . 1 3 3 GLU H H 1 8.082 0.00 . . . . . . . 3 GLU H . 50900 1 11 . 1 . 1 3 3 GLU HA H 1 4.254 0.00 . . . . . . . 3 GLU HA . 50900 1 12 . 1 . 1 3 3 GLU HB2 H 1 2.029 0.00 . . . . . . . 3 GLU HB2 . 50900 1 13 . 1 . 1 3 3 GLU HB3 H 1 1.906 0.00 . . . . . . . 3 GLU HB3 . 50900 1 14 . 1 . 1 3 3 GLU HG2 H 1 2.375 0.00 . . . . . . . 3 GLU HG2 . 50900 1 15 . 1 . 1 3 3 GLU CA C 13 53.593 0.00 . . . . . . . 3 GLU CA . 50900 1 16 . 1 . 1 3 3 GLU CB C 13 25.963 0.01 . . . . . . . 3 GLU CB . 50900 1 17 . 1 . 1 3 3 GLU CG C 13 30.102 0.00 . . . . . . . 3 GLU CG . 50900 1 18 . 1 . 1 3 3 GLU N N 15 120.553 0.00 . . . . . . . 3 GLU N . 50900 1 19 . 1 . 1 4 4 LYS H H 1 7.929 0.00 . . . . . . . 4 LYS H . 50900 1 20 . 1 . 1 4 4 LYS HA H 1 4.210 0.01 . . . . . . . 4 LYS HA . 50900 1 21 . 1 . 1 4 4 LYS HB2 H 1 1.325 0.01 . . . . . . . 4 LYS HB2 . 50900 1 22 . 1 . 1 4 4 LYS HG2 H 1 1.548 0.30 . . . . . . . 4 LYS HG2 . 50900 1 23 . 1 . 1 4 4 LYS HG3 H 1 0.914 0.00 . . . . . . . 4 LYS HG3 . 50900 1 24 . 1 . 1 4 4 LYS HD2 H 1 1.589 0.01 . . . . . . . 4 LYS HD2 . 50900 1 25 . 1 . 1 4 4 LYS HE2 H 1 2.892 0.00 . . . . . . . 4 LYS HE2 . 50900 1 26 . 1 . 1 4 4 LYS HZ1 H 1 7.344 0.00 . . . . . . . 4 LYS HZ1 . 50900 1 27 . 1 . 1 4 4 LYS HZ2 H 1 7.344 0.00 . . . . . . . 4 LYS HZ1 . 50900 1 28 . 1 . 1 4 4 LYS HZ3 H 1 7.344 0.00 . . . . . . . 4 LYS HZ1 . 50900 1 29 . 1 . 1 4 4 LYS CA C 13 53.640 0.00 . . . . . . . 4 LYS CA . 50900 1 30 . 1 . 1 4 4 LYS CB C 13 22.037 0.00 . . . . . . . 4 LYS CB . 50900 1 31 . 1 . 1 4 4 LYS CG C 13 24.617 0.05 . . . . . . . 4 LYS CG . 50900 1 32 . 1 . 1 4 4 LYS CD C 13 26.387 0.00 . . . . . . . 4 LYS CD . 50900 1 33 . 1 . 1 4 4 LYS N N 15 120.645 0.00 . . . . . . . 4 LYS N . 50900 1 34 . 1 . 1 5 5 ALA H H 1 8.074 0.00 . . . . . . . 5 ALA H . 50900 1 35 . 1 . 1 5 5 ALA HA H 1 4.255 0.00 . . . . . . . 5 ALA HA . 50900 1 36 . 1 . 1 5 5 ALA HB1 H 1 1.352 0.00 . . . . . . . 5 ALA HB2 . 50900 1 37 . 1 . 1 5 5 ALA HB2 H 1 1.352 0.00 . . . . . . . 5 ALA HB2 . 50900 1 38 . 1 . 1 5 5 ALA HB3 H 1 1.352 0.00 . . . . . . . 5 ALA HB2 . 50900 1 39 . 1 . 1 5 5 ALA CA C 13 50.341 0.00 . . . . . . . 5 ALA CA . 50900 1 40 . 1 . 1 5 5 ALA CB C 13 16.693 0.00 . . . . . . . 5 ALA CB . 50900 1 41 . 1 . 1 5 5 ALA N N 15 123.713 0.00 . . . . . . . 5 ALA N . 50900 1 42 . 1 . 1 6 6 THR H H 1 7.641 0.00 . . . . . . . 6 THR HN . 50900 1 43 . 1 . 1 6 6 THR HA H 1 4.279 0.00 . . . . . . . 6 THR HA . 50900 1 44 . 1 . 1 6 6 THR HB H 1 3.554 0.00 . . . . . . . 6 THR HB . 50900 1 45 . 1 . 1 6 6 THR HG21 H 1 1.110 0.01 . . . . . . . 6 THR HG21 . 50900 1 46 . 1 . 1 6 6 THR HG22 H 1 1.110 0.01 . . . . . . . 6 THR HG21 . 50900 1 47 . 1 . 1 6 6 THR HG23 H 1 1.110 0.01 . . . . . . . 6 THR HG21 . 50900 1 48 . 1 . 1 6 6 THR CA C 13 58.843 0.00 . . . . . . . 6 THR CA . 50900 1 49 . 1 . 1 6 6 THR CB C 13 57.280 0.00 . . . . . . . 6 THR CB . 50900 1 50 . 1 . 1 6 6 THR CG2 C 13 18.957 0.00 . . . . . . . 6 THR CG2 . 50900 1 51 . 1 . 1 6 6 THR N N 15 109.587 0.00 . . . . . . . 6 THR N . 50900 1 52 . 1 . 1 7 7 GLU H H 1 8.070 0.00 . . . . . . . 7 GLU H . 50900 1 53 . 1 . 1 7 7 GLU HA H 1 4.183 0.00 . . . . . . . 7 GLU HA . 50900 1 54 . 1 . 1 7 7 GLU HB2 H 1 2.085 0.01 . . . . . . . 7 GLU HB2 . 50900 1 55 . 1 . 1 7 7 GLU HB3 H 1 1.950 0.00 . . . . . . . 7 GLU HB3 . 50900 1 56 . 1 . 1 7 7 GLU HG2 H 1 2.389 0.00 . . . . . . . 7 GLU HG2 . 50900 1 57 . 1 . 1 7 7 GLU CA C 13 54.145 0.00 . . . . . . . 7 GLU CA . 50900 1 58 . 1 . 1 7 7 GLU CB C 13 25.592 0.01 . . . . . . . 7 GLU CB . 50900 1 59 . 1 . 1 7 7 GLU N N 15 119.237 0.00 . . . . . . . 7 GLU N . 50900 1 60 . 1 . 1 8 8 SER H H 1 7.787 0.00 . . . . . . . 8 SER H . 50900 1 61 . 1 . 1 8 8 SER HA H 1 4.316 0.00 . . . . . . . 8 SER HA . 50900 1 62 . 1 . 1 8 8 SER HB2 H 1 3.790 0.01 . . . . . . . 8 SER HB2 . 50900 1 63 . 1 . 1 8 8 SER HB3 H 1 3.724 0.00 . . . . . . . 8 SER HB3 . 50900 1 64 . 1 . 1 8 8 SER CA C 13 55.761 0.00 . . . . . . . 8 SER CA . 50900 1 65 . 1 . 1 8 8 SER CB C 13 61.298 0.00 . . . . . . . 8 SER CB . 50900 1 66 . 1 . 1 8 8 SER N N 15 112.571 0.00 . . . . . . . 8 SER N . 50900 1 67 . 1 . 1 9 9 GLU H H 1 7.708 0.00 . . . . . . . 9 GLU H . 50900 1 68 . 1 . 1 9 9 GLU HA H 1 4.299 0.00 . . . . . . . 9 GLU HA . 50900 1 69 . 1 . 1 9 9 GLU HB2 H 1 2.027 0.00 . . . . . . . 9 GLU HB2 . 50900 1 70 . 1 . 1 9 9 GLU HB3 H 1 1.880 0.01 . . . . . . . 9 GLU HB3 . 50900 1 71 . 1 . 1 9 9 GLU HG2 H 1 2.357 0.00 . . . . . . . 9 GLU HG2 . 50900 1 72 . 1 . 1 9 9 GLU CA C 13 52.938 0.00 . . . . . . . 9 GLU CA . 50900 1 73 . 1 . 1 9 9 GLU CB C 13 26.426 0.00 . . . . . . . 9 GLU CB . 50900 1 74 . 1 . 1 9 9 GLU N N 15 119.786 0.00 . . . . . . . 9 GLU N . 50900 1 75 . 1 . 1 10 10 SER H H 1 7.971 0.00 . . . . . . . 10 SER H . 50900 1 76 . 1 . 1 10 10 SER HA H 1 4.675 0.00 . . . . . . . 10 SER HA . 50900 1 77 . 1 . 1 10 10 SER HB2 H 1 3.703 0.00 . . . . . . . 10 SER HB2 . 50900 1 78 . 1 . 1 10 10 SER CA C 13 52.851 0.00 . . . . . . . 10 SER CA . 50900 1 79 . 1 . 1 10 10 SER CB C 13 61.337 0.00 . . . . . . . 10 SER CB . 50900 1 80 . 1 . 1 10 10 SER N N 15 115.762 0.00 . . . . . . . 10 SER N . 50900 1 81 . 1 . 1 11 11 PRO HA H 1 4.306 0.00 . . . . . . . 11 PRO HA . 50900 1 82 . 1 . 1 11 11 PRO HB2 H 1 2.168 0.00 . . . . . . . 11 PRO HB2 . 50900 1 83 . 1 . 1 11 11 PRO HB3 H 1 1.867 0.02 . . . . . . . 11 PRO HB3 . 50900 1 84 . 1 . 1 11 11 PRO HD2 H 1 3.689 0.00 . . . . . . . 11 PRO HD2 . 50900 1 85 . 1 . 1 11 11 PRO HD3 H 1 3.621 0.00 . . . . . . . 11 PRO HD3 . 50900 1 86 . 1 . 1 11 11 PRO CA C 13 60.736 0.00 . . . . . . . 11 PRO CA . 50900 1 87 . 1 . 1 11 11 PRO CB C 13 29.288 0.01 . . . . . . . 11 PRO CB . 50900 1 88 . 1 . 1 11 11 PRO CD C 13 47.849 0.04 . . . . . . . 11 PRO CD . 50900 1 89 . 1 . 1 12 12 CYS H H 1 7.990 0.00 . . . . . . . 12 CYS H . 50900 1 90 . 1 . 1 12 12 CYS HA H 1 4.763 0.00 . . . . . . . 12 CYS HA . 50900 1 91 . 1 . 1 12 12 CYS HB2 H 1 3.027 0.01 . . . . . . . 12 CYS HB2 . 50900 1 92 . 1 . 1 12 12 CYS HB3 H 1 2.901 0.01 . . . . . . . 12 CYS HB3 . 50900 1 93 . 1 . 1 12 12 CYS CA C 13 49.794 0.00 . . . . . . . 12 CYS CA . 50900 1 94 . 1 . 1 12 12 CYS CB C 13 39.422 0.04 . . . . . . . 12 CYS CB . 50900 1 95 . 1 . 1 13 13 PRO HA H 1 4.675 0.00 . . . . . . . 13 PRO HA . 50900 1 96 . 1 . 1 13 13 PRO HG2 H 1 2.012 0.00 . . . . . . . 13 PRO HG2 . 50900 1 97 . 1 . 1 13 13 PRO HG3 H 1 1.805 0.00 . . . . . . . 13 PRO HG3 . 50900 1 98 . 1 . 1 13 13 PRO HD2 H 1 3.877 0.00 . . . . . . . 13 PRO HD2 . 50900 1 99 . 1 . 1 13 13 PRO HD3 H 1 3.710 0.00 . . . . . . . 13 PRO HD3 . 50900 1 100 . 1 . 1 13 13 PRO CA C 13 53.397 0.00 . . . . . . . 13 PRO CA . 50900 1 101 . 1 . 1 13 13 PRO CG C 13 24.126 0.01 . . . . . . . 13 PRO CG . 50900 1 102 . 1 . 1 13 13 PRO CD C 13 48.151 0.00 . . . . . . . 13 PRO CD . 50900 1 103 . 1 . 1 14 14 CYS H H 1 7.080 0.00 . . . . . . . 14 CYS H . 50900 1 104 . 1 . 1 14 14 CYS HA H 1 4.598 0.01 . . . . . . . 14 CYS HA . 50900 1 105 . 1 . 1 14 14 CYS HB2 H 1 2.979 0.00 . . . . . . . 14 CYS HB2 . 50900 1 106 . 1 . 1 14 14 CYS CA C 13 52.587 0.00 . . . . . . . 14 CYS CA . 50900 1 107 . 1 . 1 14 14 CYS CB C 13 41.137 0.00 . . . . . . . 14 CYS CB . 50900 1 108 . 1 . 1 14 14 CYS N N 15 121.017 0.00 . . . . . . . 14 CYS N . 50900 1 109 . 1 . 1 15 15 ILE H H 1 7.921 0.00 . . . . . . . 15 ILE H . 50900 1 110 . 1 . 1 15 15 ILE HA H 1 3.570 0.00 . . . . . . . 15 ILE HA . 50900 1 111 . 1 . 1 15 15 ILE HB H 1 1.431 0.01 . . . . . . . 15 ILE HB . 50900 1 112 . 1 . 1 15 15 ILE HG12 H 1 1.191 0.00 . . . . . . . 15 ILE HG11 . 50900 1 113 . 1 . 1 15 15 ILE HG13 H 1 0.990 0.12 . . . . . . . 15 ILE HG12 . 50900 1 114 . 1 . 1 15 15 ILE HG21 H 1 0.374 0.00 . . . . . . . 15 ILE HG21 . 50900 1 115 . 1 . 1 15 15 ILE HG22 H 1 0.374 0.00 . . . . . . . 15 ILE HG21 . 50900 1 116 . 1 . 1 15 15 ILE HG23 H 1 0.374 0.00 . . . . . . . 15 ILE HG21 . 50900 1 117 . 1 . 1 15 15 ILE HD11 H 1 0.708 0.00 . . . . . . . 15 ILE HD11 . 50900 1 118 . 1 . 1 15 15 ILE HD12 H 1 0.708 0.00 . . . . . . . 15 ILE HD11 . 50900 1 119 . 1 . 1 15 15 ILE HD13 H 1 0.708 0.00 . . . . . . . 15 ILE HD11 . 50900 1 120 . 1 . 1 15 15 ILE CA C 13 60.921 0.00 . . . . . . . 15 ILE CA . 50900 1 121 . 1 . 1 15 15 ILE CB C 13 35.244 0.00 . . . . . . . 15 ILE CB . 50900 1 122 . 1 . 1 15 15 ILE CG1 C 13 25.174 0.02 . . . . . . . 15 ILE CG1 . 50900 1 123 . 1 . 1 15 15 ILE CG2 C 13 14.274 0.00 . . . . . . . 15 ILE CG2 . 50900 1 124 . 1 . 1 15 15 ILE CD1 C 13 10.472 0.00 . . . . . . . 15 ILE CD1 . 50900 1 125 . 1 . 1 15 15 ILE N N 15 122.816 0.00 . . . . . . . 15 ILE N . 50900 1 126 . 1 . 1 16 16 PHE H H 1 7.101 0.01 . . . . . . . 16 PHE H . 50900 1 127 . 1 . 1 16 16 PHE HA H 1 5.082 0.00 . . . . . . . 16 PHE HA . 50900 1 128 . 1 . 1 16 16 PHE HB2 H 1 2.963 0.00 . . . . . . . 16 PHE HB2 . 50900 1 129 . 1 . 1 16 16 PHE HD2 H 1 7.525 0.00 . . . . . . . 16 PHE HD2 . 50900 1 130 . 1 . 1 16 16 PHE HE2 H 1 7.452 0.05 . . . . . . . 16 PHE HE2 . 50900 1 131 . 1 . 1 16 16 PHE HZ H 1 7.123 0.00 . . . . . . . 16 PHE HZ . 50900 1 132 . 1 . 1 16 16 PHE CA C 13 51.086 0.00 . . . . . . . 16 PHE CA . 50900 1 133 . 1 . 1 16 16 PHE CB C 13 36.022 0.00 . . . . . . . 16 PHE CB . 50900 1 134 . 1 . 1 17 17 PRO HA H 1 3.914 0.00 . . . . . . . 17 PRO HA . 50900 1 135 . 1 . 1 17 17 PRO HB2 H 1 2.510 0.00 . . . . . . . 17 PRO HB2 . 50900 1 136 . 1 . 1 17 17 PRO HB3 H 1 1.931 0.00 . . . . . . . 17 PRO HB3 . 50900 1 137 . 1 . 1 17 17 PRO HD2 H 1 3.815 0.00 . . . . . . . 17 PRO HD2 . 50900 1 138 . 1 . 1 17 17 PRO HD3 H 1 3.792 0.01 . . . . . . . 17 PRO HD3 . 50900 1 139 . 1 . 1 17 17 PRO CA C 13 63.341 0.00 . . . . . . . 17 PRO CA . 50900 1 140 . 1 . 1 17 17 PRO CB C 13 30.059 0.01 . . . . . . . 17 PRO CB . 50900 1 141 . 1 . 1 17 17 PRO CD C 13 48.203 0.01 . . . . . . . 17 PRO CD . 50900 1 142 . 1 . 1 18 18 GLU H H 1 8.126 0.00 . . . . . . . 18 GLU H . 50900 1 143 . 1 . 1 18 18 GLU HA H 1 3.972 0.01 . . . . . . . 18 GLU HA . 50900 1 144 . 1 . 1 18 18 GLU HB2 H 1 1.998 0.00 . . . . . . . 18 GLU HB2 . 50900 1 145 . 1 . 1 18 18 GLU HB3 H 1 1.933 0.00 . . . . . . . 18 GLU HB3 . 50900 1 146 . 1 . 1 18 18 GLU HG2 H 1 2.426 0.01 . . . . . . . 18 GLU HG2 . 50900 1 147 . 1 . 1 18 18 GLU CA C 13 54.980 0.00 . . . . . . . 18 GLU CA . 50900 1 148 . 1 . 1 18 18 GLU CB C 13 24.707 0.02 . . . . . . . 18 GLU CB . 50900 1 149 . 1 . 1 18 18 GLU CG C 13 30.471 0.00 . . . . . . . 18 GLU CG . 50900 1 150 . 1 . 1 18 18 GLU N N 15 113.246 0.00 . . . . . . . 18 GLU N . 50900 1 151 . 1 . 1 19 19 LEU H H 1 7.830 0.00 . . . . . . . 19 LEU H . 50900 1 152 . 1 . 1 19 19 LEU HA H 1 4.320 0.00 . . . . . . . 19 LEU HA . 50900 1 153 . 1 . 1 19 19 LEU HB2 H 1 2.002 0.00 . . . . . . . 19 LEU HB2 . 50900 1 154 . 1 . 1 19 19 LEU HB3 H 1 1.767 0.00 . . . . . . . 19 LEU HB3 . 50900 1 155 . 1 . 1 19 19 LEU HG H 1 1.597 0.00 . . . . . . . 19 LEU HG . 50900 1 156 . 1 . 1 19 19 LEU HD11 H 1 0.952 0.00 . . . . . . . 19 LEU HD11 . 50900 1 157 . 1 . 1 19 19 LEU HD12 H 1 0.952 0.00 . . . . . . . 19 LEU HD11 . 50900 1 158 . 1 . 1 19 19 LEU HD13 H 1 0.952 0.00 . . . . . . . 19 LEU HD11 . 50900 1 159 . 1 . 1 19 19 LEU HD21 H 1 0.802 0.00 . . . . . . . 19 LEU HD21 . 50900 1 160 . 1 . 1 19 19 LEU HD22 H 1 0.802 0.00 . . . . . . . 19 LEU HD21 . 50900 1 161 . 1 . 1 19 19 LEU HD23 H 1 0.802 0.00 . . . . . . . 19 LEU HD21 . 50900 1 162 . 1 . 1 19 19 LEU CA C 13 51.669 0.00 . . . . . . . 19 LEU CA . 50900 1 163 . 1 . 1 19 19 LEU CB C 13 38.671 0.01 . . . . . . . 19 LEU CB . 50900 1 164 . 1 . 1 19 19 LEU CG C 13 24.637 0.00 . . . . . . . 19 LEU CG . 50900 1 165 . 1 . 1 19 19 LEU CD1 C 13 22.850 0.00 . . . . . . . 19 LEU CD1 . 50900 1 166 . 1 . 1 19 19 LEU CD2 C 13 19.617 0.00 . . . . . . . 19 LEU CD2 . 50900 1 167 . 1 . 1 19 19 LEU N N 15 115.551 0.00 . . . . . . . 19 LEU N . 50900 1 168 . 1 . 1 20 20 CYS H H 1 7.445 0.01 . . . . . . . 20 CYS H . 50900 1 169 . 1 . 1 20 20 CYS HA H 1 4.447 0.00 . . . . . . . 20 CYS HA . 50900 1 170 . 1 . 1 20 20 CYS HB2 H 1 3.010 0.01 . . . . . . . 20 CYS HB2 . 50900 1 171 . 1 . 1 20 20 CYS CA C 13 49.321 0.00 . . . . . . . 20 CYS CA . 50900 1 172 . 1 . 1 20 20 CYS CB C 13 40.971 0.00 . . . . . . . 20 CYS CB . 50900 1 173 . 1 . 1 20 20 CYS N N 15 115.424 0.00 . . . . . . . 20 CYS N . 50900 1 174 . 1 . 1 21 21 PRO HA H 1 4.119 0.00 . . . . . . . 21 PRO HA . 50900 1 175 . 1 . 1 21 21 PRO HB2 H 1 2.015 0.00 . . . . . . . 21 PRO HB2 . 50900 1 176 . 1 . 1 21 21 PRO HB3 H 1 1.518 0.00 . . . . . . . 21 PRO HB3 . 50900 1 177 . 1 . 1 21 21 PRO HG2 H 1 1.763 0.00 . . . . . . . 21 PRO HG2 . 50900 1 178 . 1 . 1 21 21 PRO HG3 H 1 1.407 0.01 . . . . . . . 21 PRO HG3 . 50900 1 179 . 1 . 1 21 21 PRO HD2 H 1 3.265 0.00 . . . . . . . 21 PRO HD2 . 50900 1 180 . 1 . 1 21 21 PRO CA C 13 61.757 0.00 . . . . . . . 21 PRO CA . 50900 1 181 . 1 . 1 21 21 PRO CB C 13 28.854 0.08 . . . . . . . 21 PRO CB . 50900 1 182 . 1 . 1 21 21 PRO CG C 13 24.299 0.02 . . . . . . . 21 PRO CG . 50900 1 183 . 1 . 1 21 21 PRO CD C 13 47.584 0.00 . . . . . . . 21 PRO CD . 50900 1 184 . 1 . 1 22 22 TRP H H 1 6.761 0.00 . . . . . . . 22 TRP H . 50900 1 185 . 1 . 1 22 22 TRP HA H 1 4.591 0.00 . . . . . . . 22 TRP HA . 50900 1 186 . 1 . 1 22 22 TRP HB2 H 1 3.325 0.00 . . . . . . . 22 TRP HB2 . 50900 1 187 . 1 . 1 22 22 TRP HB3 H 1 3.173 0.01 . . . . . . . 22 TRP HB3 . 50900 1 188 . 1 . 1 22 22 TRP HD1 H 1 7.054 0.01 . . . . . . . 22 TRP HD1 . 50900 1 189 . 1 . 1 22 22 TRP HE1 H 1 10.040 0.01 . . . . . . . 22 TRP HE1 . 50900 1 190 . 1 . 1 22 22 TRP HE3 H 1 7.255 0.00 . . . . . . . 22 TRP HE3 . 50900 1 191 . 1 . 1 22 22 TRP HZ2 H 1 7.191 0.00 . . . . . . . 22 TRP HZ2 . 50900 1 192 . 1 . 1 22 22 TRP HZ3 H 1 7.243 0.00 . . . . . . . 22 TRP HZ3 . 50900 1 193 . 1 . 1 22 22 TRP HH2 H 1 7.191 0.00 . . . . . . . 22 TRP HH2 . 50900 1 194 . 1 . 1 22 22 TRP CA C 13 54.311 0.00 . . . . . . . 22 TRP CA . 50900 1 195 . 1 . 1 22 22 TRP CB C 13 25.587 0.00 . . . . . . . 22 TRP CB . 50900 1 196 . 1 . 1 22 22 TRP N N 15 114.978 0.00 . . . . . . . 22 TRP N . 50900 1 197 . 1 . 1 22 22 TRP NE1 N 15 129.478 0.00 . . . . . . . 22 TRP NE1 . 50900 1 198 . 1 . 1 23 23 ILE H H 1 8.281 0.00 . . . . . . . 23 ILE H . 50900 1 199 . 1 . 1 23 23 ILE HA H 1 3.766 0.01 . . . . . . . 23 ILE HA . 50900 1 200 . 1 . 1 23 23 ILE HB H 1 1.017 0.00 . . . . . . . 23 ILE HB . 50900 1 201 . 1 . 1 23 23 ILE HG12 H 1 1.757 0.00 . . . . . . . 23 ILE HG12 . 50900 1 202 . 1 . 1 23 23 ILE HG13 H 1 1.615 0.00 . . . . . . . 23 ILE HG13 . 50900 1 203 . 1 . 1 23 23 ILE HG21 H 1 0.944 0.00 . . . . . . . 23 ILE HG21 . 50900 1 204 . 1 . 1 23 23 ILE HG22 H 1 0.944 0.00 . . . . . . . 23 ILE HG21 . 50900 1 205 . 1 . 1 23 23 ILE HG23 H 1 0.944 0.00 . . . . . . . 23 ILE HG21 . 50900 1 206 . 1 . 1 23 23 ILE HD11 H 1 0.841 0.01 . . . . . . . 23 ILE HD11 . 50900 1 207 . 1 . 1 23 23 ILE HD12 H 1 0.841 0.01 . . . . . . . 23 ILE HD11 . 50900 1 208 . 1 . 1 23 23 ILE HD13 H 1 0.841 0.01 . . . . . . . 23 ILE HD11 . 50900 1 209 . 1 . 1 23 23 ILE CA C 13 62.742 0.00 . . . . . . . 23 ILE CA . 50900 1 210 . 1 . 1 23 23 ILE CB C 13 18.854 0.00 . . . . . . . 23 ILE CB . 50900 1 211 . 1 . 1 23 23 ILE CG1 C 13 30.416 0.01 . . . . . . . 23 ILE CG1 . 50900 1 212 . 1 . 1 23 23 ILE CG2 C 13 18.263 0.00 . . . . . . . 23 ILE CG2 . 50900 1 213 . 1 . 1 23 23 ILE CD1 C 13 10.381 0.00 . . . . . . . 23 ILE CD1 . 50900 1 214 . 1 . 1 23 23 ILE N N 15 126.980 0.00 . . . . . . . 23 ILE N . 50900 1 215 . 1 . 1 24 24 VAL H H 1 7.076 0.00 . . . . . . . 24 VAL H . 50900 1 216 . 1 . 1 24 24 VAL HA H 1 4.190 0.00 . . . . . . . 24 VAL HA . 50900 1 217 . 1 . 1 24 24 VAL HB H 1 1.737 0.00 . . . . . . . 24 VAL HB . 50900 1 218 . 1 . 1 24 24 VAL HG11 H 1 0.909 0.00 . . . . . . . 24 VAL HG11 . 50900 1 219 . 1 . 1 24 24 VAL HG12 H 1 0.909 0.00 . . . . . . . 24 VAL HG11 . 50900 1 220 . 1 . 1 24 24 VAL HG13 H 1 0.909 0.00 . . . . . . . 24 VAL HG11 . 50900 1 221 . 1 . 1 24 24 VAL HG21 H 1 1.116 0.01 . . . . . . . 24 VAL HG21 . 50900 1 222 . 1 . 1 24 24 VAL HG22 H 1 1.116 0.01 . . . . . . . 24 VAL HG21 . 50900 1 223 . 1 . 1 24 24 VAL HG23 H 1 1.116 0.01 . . . . . . . 24 VAL HG21 . 50900 1 224 . 1 . 1 24 24 VAL CA C 13 57.950 0.00 . . . . . . . 24 VAL CA . 50900 1 225 . 1 . 1 24 24 VAL CB C 13 35.239 0.00 . . . . . . . 24 VAL CB . 50900 1 226 . 1 . 1 24 24 VAL CG1 C 13 15.334 0.00 . . . . . . . 24 VAL CG1 . 50900 1 227 . 1 . 1 24 24 VAL CG2 C 13 17.164 0.00 . . . . . . . 24 VAL CG2 . 50900 1 228 . 1 . 1 24 24 VAL N N 15 117.220 0.00 . . . . . . . 24 VAL N . 50900 1 229 . 1 . 1 25 25 CYS H H 1 8.047 0.00 . . . . . . . 25 CYS H . 50900 1 230 . 1 . 1 25 25 CYS HA H 1 4.537 0.01 . . . . . . . 25 CYS HA . 50900 1 231 . 1 . 1 25 25 CYS HB2 H 1 3.364 0.00 . . . . . . . 25 CYS HB2 . 50900 1 232 . 1 . 1 25 25 CYS CA C 13 52.803 0.00 . . . . . . . 25 CYS CA . 50900 1 233 . 1 . 1 25 25 CYS CB C 13 40.226 0.00 . . . . . . . 25 CYS CB . 50900 1 234 . 1 . 1 26 26 CYS H H 1 7.912 0.00 . . . . . . . 26 CYS H . 50900 1 235 . 1 . 1 26 26 CYS HA H 1 4.566 0.01 . . . . . . . 26 CYS HA . 50900 1 236 . 1 . 1 26 26 CYS HB2 H 1 3.179 0.00 . . . . . . . 26 CYS HB2 . 50900 1 237 . 1 . 1 26 26 CYS HB3 H 1 2.919 0.01 . . . . . . . 26 CYS HB3 . 50900 1 238 . 1 . 1 26 26 CYS CA C 13 53.379 0.00 . . . . . . . 26 CYS CA . 50900 1 239 . 1 . 1 26 26 CYS CB C 13 36.215 0.00 . . . . . . . 26 CYS CB . 50900 1 stop_ save_