data_19503 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19503 _Entry.Title ; Circular Permutant of the WW Domain with Loop 1 Excised ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-18 _Entry.Accession_date 2013-09-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; This miniprotein construct represents a circular permutation of the Pin1 WW domain (loop 1 excision), with some additional mutations for stability and removal of chromophore redundancy. The structure is very similar to that of wild-type WW Pin1, except of course for the termini and loop 1. This miniprotein was not designed with native-like ligand-binding function in mind. ; _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.Entry_ID 1 Brandon Kier . L. . 19503 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19503 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Circular Permutation' . 19503 Dynamics . 19503 Folding . 19503 Miniprotein . 19503 Pin1 . 19503 'WW Domain' . 19503 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19503 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 225 19503 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 . . 2014-01-31 2013-09-18 update BMRB 'update entry citation' 19503 1 . . 2014-01-13 2013-09-18 original author 'original release' 19503 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19504 baa38 19503 BMRB 19505 'WW Domain Strand-Swapped Dimer' 19503 PDB 1pin . 19503 PDB 2kcf . 19503 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19503 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24350581 _Citation.Full_citation . _Citation.Title 'Circular Permutation of a WW Domain: Folding Still Occurs after Excising the Turn of the Folding-Nucleating Hairpin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 136 _Citation.Journal_issue 2 _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 741 _Citation.Page_last 749 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Brandon Kier . L. . 19503 1 2 Jordan Anderson . M. . 19503 1 3 Niels Andersen . H. . 19503 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19503 _Assembly.ID 1 _Assembly.Name 'WW Domain with Loop 1 Excised' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'WW Domain with Loop 1 Excised' 1 $entity A . yes native no no . . . 19503 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19503 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RWFYFNRITGKRQFERPKGL VKGWEKRWD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 18-22 are a non-native loop that replaces and joins the N and C terminal regions of the standard-topology WW domain.' _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3794.438 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MDU . "Circular Permutant Of The Ww Domain With Loop 1 Excised" . . . . . 100.00 29 100.00 100.00 7.18e-11 . . . . 19503 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 . ARG . 19503 1 2 . TRP . 19503 1 3 . PHE . 19503 1 4 . TYR . 19503 1 5 . PHE . 19503 1 6 . ASN . 19503 1 7 . ARG . 19503 1 8 . ILE . 19503 1 9 . THR . 19503 1 10 . GLY . 19503 1 11 . LYS . 19503 1 12 . ARG . 19503 1 13 . GLN . 19503 1 14 . PHE . 19503 1 15 . GLU . 19503 1 16 . ARG . 19503 1 17 . PRO . 19503 1 18 . LYS . 19503 1 19 . GLY . 19503 1 20 . LEU . 19503 1 21 . VAL . 19503 1 22 . LYS . 19503 1 23 . GLY . 19503 1 24 . TRP . 19503 1 25 . GLU . 19503 1 26 . LYS . 19503 1 27 . ARG . 19503 1 28 . TRP . 19503 1 29 . ASP . 19503 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 . ARG 1 1 19503 1 . TRP 2 2 19503 1 . PHE 3 3 19503 1 . TYR 4 4 19503 1 . PHE 5 5 19503 1 . ASN 6 6 19503 1 . ARG 7 7 19503 1 . ILE 8 8 19503 1 . THR 9 9 19503 1 . GLY 10 10 19503 1 . LYS 11 11 19503 1 . ARG 12 12 19503 1 . GLN 13 13 19503 1 . PHE 14 14 19503 1 . GLU 15 15 19503 1 . ARG 16 16 19503 1 . PRO 17 17 19503 1 . LYS 18 18 19503 1 . GLY 19 19 19503 1 . LEU 20 20 19503 1 . VAL 21 21 19503 1 . LYS 22 22 19503 1 . GLY 23 23 19503 1 . TRP 24 24 19503 1 . GLU 25 25 19503 1 . LYS 26 26 19503 1 . ARG 27 27 19503 1 . TRP 28 28 19503 1 . ASP 29 29 19503 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19503 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19503 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19503 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesized by GenScript' . . 19503 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19503 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM phosphate buffer, pH 6.5, with DSS standard' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'WW Domain with Loop 1 Excised' 'natural abundance' . . 1 $entity . . 1.2 . . mM . . . . 19503 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19503 1 3 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 19503 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19503 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19503 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 19503 _Sample_condition_list.ID 1 _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' 0.11 . M 19503 1 pH 6.5 . pH 19503 1 pressure 1 . atm 19503 1 temperature 280 . K 19503 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19503 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19503 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19503 1 'structure solution' 19503 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19503 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19503 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19503 2 'data analysis' 19503 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19503 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19503 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 19503 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19503 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19503 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19503 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19503 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19503 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19503 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19503 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 NOESY' 1 $sample_1 . 19503 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19503 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 ARG HA H 1 3.572 0.01 . 1 . . . A 1 ARG HA . 19503 1 2 . 1 1 1 1 ARG HB2 H 1 1.860 0.01 . 1 . . . A 1 ARG HB2 . 19503 1 3 . 1 1 1 1 ARG HB3 H 1 1.860 0.01 . 1 . . . A 1 ARG HB3 . 19503 1 4 . 1 1 1 1 ARG HG2 H 1 1.745 0.01 . 2 . . . A 1 ARG HG2 . 19503 1 5 . 1 1 1 1 ARG HG3 H 1 1.610 0.01 . 2 . . . A 1 ARG HG3 . 19503 1 6 . 1 1 1 1 ARG HE H 1 7.403 0.01 . 1 . . . A 1 ARG HE . 19503 1 7 . 1 1 2 2 TRP H H 1 8.666 0.02 . 1 . . . A 2 TRP H . 19503 1 8 . 1 1 2 2 TRP HA H 1 5.561 0.01 . 1 . . . A 2 TRP HA . 19503 1 9 . 1 1 2 2 TRP HB2 H 1 3.154 0.01 . 1 . . . A 2 TRP HB2 . 19503 1 10 . 1 1 2 2 TRP HB3 H 1 2.859 0.01 . 1 . . . A 2 TRP HB3 . 19503 1 11 . 1 1 2 2 TRP HD1 H 1 7.535 0.01 . 1 . . . A 2 TRP HD1 . 19503 1 12 . 1 1 2 2 TRP HE1 H 1 10.44 0.01 . 1 . . . A 2 TRP HE1 . 19503 1 13 . 1 1 2 2 TRP HE3 H 1 7.640 0.01 . 1 . . . A 2 TRP HE3 . 19503 1 14 . 1 1 2 2 TRP HZ2 H 1 7.420 0.01 . 1 . . . A 2 TRP HZ2 . 19503 1 15 . 1 1 2 2 TRP HZ3 H 1 7.042 0.01 . 1 . . . A 2 TRP HZ3 . 19503 1 16 . 1 1 2 2 TRP HH2 H 1 7.181 0.01 . 1 . . . A 2 TRP HH2 . 19503 1 17 . 1 1 3 3 PHE H H 1 9.545 0.02 . 1 . . . A 3 PHE H . 19503 1 18 . 1 1 3 3 PHE HA H 1 4.970 0.01 . 1 . . . A 3 PHE HA . 19503 1 19 . 1 1 3 3 PHE HB2 H 1 3.047 0.01 . 1 . . . A 3 PHE HB2 . 19503 1 20 . 1 1 3 3 PHE HB3 H 1 2.727 0.01 . 1 . . . A 3 PHE HB3 . 19503 1 21 . 1 1 3 3 PHE HD1 H 1 7.055 0.01 . 3 . . . A 3 PHE HD1 . 19503 1 22 . 1 1 3 3 PHE HD2 H 1 7.055 0.01 . 3 . . . A 3 PHE HD2 . 19503 1 23 . 1 1 3 3 PHE HE1 H 1 7.002 0.01 . 3 . . . A 3 PHE HE1 . 19503 1 24 . 1 1 3 3 PHE HE2 H 1 7.002 0.01 . 3 . . . A 3 PHE HE2 . 19503 1 25 . 1 1 3 3 PHE HZ H 1 7.104 0.01 . 1 . . . A 3 PHE HZ . 19503 1 26 . 1 1 4 4 TYR H H 1 9.247 0.02 . 1 . . . A 4 TYR H . 19503 1 27 . 1 1 4 4 TYR HA H 1 5.351 0.01 . 1 . . . A 4 TYR HA . 19503 1 28 . 1 1 4 4 TYR HB2 H 1 2.943 0.01 . 1 . . . A 4 TYR HB2 . 19503 1 29 . 1 1 4 4 TYR HB3 H 1 2.677 0.01 . 1 . . . A 4 TYR HB3 . 19503 1 30 . 1 1 4 4 TYR HD1 H 1 6.844 0.01 . 3 . . . A 4 TYR HD1 . 19503 1 31 . 1 1 4 4 TYR HD2 H 1 6.844 0.01 . 3 . . . A 4 TYR HD2 . 19503 1 32 . 1 1 4 4 TYR HE1 H 1 6.743 0.01 . 3 . . . A 4 TYR HE1 . 19503 1 33 . 1 1 4 4 TYR HE2 H 1 6.743 0.01 . 3 . . . A 4 TYR HE2 . 19503 1 34 . 1 1 5 5 PHE H H 1 9.728 0.02 . 1 . . . A 5 PHE H . 19503 1 35 . 1 1 5 5 PHE HA H 1 5.669 0.01 . 1 . . . A 5 PHE HA . 19503 1 36 . 1 1 5 5 PHE HB2 H 1 3.069 0.01 . 1 . . . A 5 PHE HB2 . 19503 1 37 . 1 1 5 5 PHE HB3 H 1 2.777 0.01 . 1 . . . A 5 PHE HB3 . 19503 1 38 . 1 1 5 5 PHE HD1 H 1 7.005 0.01 . 3 . . . A 5 PHE HD1 . 19503 1 39 . 1 1 5 5 PHE HD2 H 1 7.005 0.01 . 3 . . . A 5 PHE HD2 . 19503 1 40 . 1 1 5 5 PHE HE1 H 1 7.219 0.01 . 3 . . . A 5 PHE HE1 . 19503 1 41 . 1 1 5 5 PHE HE2 H 1 7.219 0.01 . 3 . . . A 5 PHE HE2 . 19503 1 42 . 1 1 5 5 PHE HZ H 1 7.316 0.01 . 1 . . . A 5 PHE HZ . 19503 1 43 . 1 1 6 6 ASN H H 1 8.374 0.02 . 1 . . . A 6 ASN H . 19503 1 44 . 1 1 6 6 ASN HA H 1 4.326 0.01 . 1 . . . A 6 ASN HA . 19503 1 45 . 1 1 6 6 ASN HB2 H 1 2.132 0.01 . 1 . . . A 6 ASN HB2 . 19503 1 46 . 1 1 6 6 ASN HB3 H 1 -0.51 0.01 . 1 . . . A 6 ASN HB3 . 19503 1 47 . 1 1 6 6 ASN HD21 H 1 3.771 0.01 . 1 . . . A 6 ASN HD21 . 19503 1 48 . 1 1 6 6 ASN HD22 H 1 6.583 0.01 . 1 . . . A 6 ASN HD22 . 19503 1 49 . 1 1 7 7 ARG H H 1 8.391 0.02 . 1 . . . A 7 ARG H . 19503 1 50 . 1 1 7 7 ARG HA H 1 3.846 0.01 . 1 . . . A 7 ARG HA . 19503 1 51 . 1 1 7 7 ARG HB2 H 1 1.819 0.01 . 1 . . . A 7 ARG HB2 . 19503 1 52 . 1 1 7 7 ARG HB3 H 1 1.822 0.01 . 1 . . . A 7 ARG HB3 . 19503 1 53 . 1 1 7 7 ARG HG2 H 1 1.725 0.01 . 2 . . . A 7 ARG HG2 . 19503 1 54 . 1 1 7 7 ARG HG3 H 1 1.620 0.01 . 2 . . . A 7 ARG HG3 . 19503 1 55 . 1 1 7 7 ARG HD2 H 1 3.337 0.01 . 2 . . . A 7 ARG HD2 . 19503 1 56 . 1 1 7 7 ARG HD3 H 1 3.203 0.01 . 2 . . . A 7 ARG HD3 . 19503 1 57 . 1 1 7 7 ARG HE H 1 7.602 0.01 . 1 . . . A 7 ARG HE . 19503 1 58 . 1 1 8 8 ILE H H 1 8.067 0.02 . 1 . . . A 8 ILE H . 19503 1 59 . 1 1 8 8 ILE HA H 1 3.835 0.01 . 1 . . . A 8 ILE HA . 19503 1 60 . 1 1 8 8 ILE HB H 1 2.013 0.01 . 1 . . . A 8 ILE HB . 19503 1 61 . 1 1 8 8 ILE HG12 H 1 1.466 0.01 . 2 . . . A 8 ILE HG12 . 19503 1 62 . 1 1 8 8 ILE HG13 H 1 1.079 0.01 . 2 . . . A 8 ILE HG13 . 19503 1 63 . 1 1 8 8 ILE HG21 H 1 0.796 0.01 . 1 . . . A 8 ILE HG21 . 19503 1 64 . 1 1 8 8 ILE HG22 H 1 0.796 0.01 . 1 . . . A 8 ILE HG22 . 19503 1 65 . 1 1 8 8 ILE HG23 H 1 0.796 0.01 . 1 . . . A 8 ILE HG23 . 19503 1 66 . 1 1 8 8 ILE HD11 H 1 0.766 0.01 . 1 . . . A 8 ILE HD11 . 19503 1 67 . 1 1 8 8 ILE HD12 H 1 0.766 0.01 . 1 . . . A 8 ILE HD12 . 19503 1 68 . 1 1 8 8 ILE HD13 H 1 0.766 0.01 . 1 . . . A 8 ILE HD13 . 19503 1 69 . 1 1 9 9 THR H H 1 7.709 0.02 . 1 . . . A 9 THR H . 19503 1 70 . 1 1 9 9 THR HA H 1 4.174 0.01 . 1 . . . A 9 THR HA . 19503 1 71 . 1 1 9 9 THR HB H 1 4.223 0.01 . 1 . . . A 9 THR HB . 19503 1 72 . 1 1 9 9 THR HG21 H 1 1.013 0.01 . 1 . . . A 9 THR HG21 . 19503 1 73 . 1 1 9 9 THR HG22 H 1 1.013 0.01 . 1 . . . A 9 THR HG22 . 19503 1 74 . 1 1 9 9 THR HG23 H 1 1.013 0.01 . 1 . . . A 9 THR HG23 . 19503 1 75 . 1 1 10 10 GLY H H 1 8.311 0.02 . 1 . . . A 10 GLY H . 19503 1 76 . 1 1 10 10 GLY HA2 H 1 4.023 0.01 . 1 . . . A 10 GLY HA2 . 19503 1 77 . 1 1 10 10 GLY HA3 H 1 3.535 0.01 . 1 . . . A 10 GLY HA3 . 19503 1 78 . 1 1 11 11 LYS H H 1 7.005 0.02 . 1 . . . A 11 LYS H . 19503 1 79 . 1 1 11 11 LYS HA H 1 4.294 0.01 . 1 . . . A 11 LYS HA . 19503 1 80 . 1 1 11 11 LYS HB2 H 1 1.848 0.01 . 2 . . . A 11 LYS HB2 . 19503 1 81 . 1 1 11 11 LYS HB3 H 1 1.523 0.01 . 2 . . . A 11 LYS HB3 . 19503 1 82 . 1 1 11 11 LYS HG2 H 1 1.448 0.01 . 2 . . . A 11 LYS HG2 . 19503 1 83 . 1 1 11 11 LYS HG3 H 1 1.393 0.01 . 2 . . . A 11 LYS HG3 . 19503 1 84 . 1 1 11 11 LYS HD2 H 1 1.742 0.01 . 2 . . . A 11 LYS HD2 . 19503 1 85 . 1 1 11 11 LYS HD3 H 1 1.742 0.01 . 2 . . . A 11 LYS HD3 . 19503 1 86 . 1 1 11 11 LYS HE2 H 1 3.056 0.01 . 2 . . . A 11 LYS HE2 . 19503 1 87 . 1 1 11 11 LYS HE3 H 1 3.056 0.01 . 2 . . . A 11 LYS HE3 . 19503 1 88 . 1 1 12 12 ARG H H 1 8.517 0.02 . 1 . . . A 12 ARG H . 19503 1 89 . 1 1 12 12 ARG HA H 1 6.152 0.01 . 1 . . . A 12 ARG HA . 19503 1 90 . 1 1 12 12 ARG HB2 H 1 1.970 0.01 . 1 . . . A 12 ARG HB2 . 19503 1 91 . 1 1 12 12 ARG HB3 H 1 1.856 0.01 . 1 . . . A 12 ARG HB3 . 19503 1 92 . 1 1 12 12 ARG HG2 H 1 1.802 0.01 . 2 . . . A 12 ARG HG2 . 19503 1 93 . 1 1 12 12 ARG HG3 H 1 1.608 0.01 . 2 . . . A 12 ARG HG3 . 19503 1 94 . 1 1 12 12 ARG HD2 H 1 2.876 0.01 . 2 . . . A 12 ARG HD2 . 19503 1 95 . 1 1 12 12 ARG HD3 H 1 2.856 0.01 . 2 . . . A 12 ARG HD3 . 19503 1 96 . 1 1 12 12 ARG HE H 1 6.651 0.01 . 1 . . . A 12 ARG HE . 19503 1 97 . 1 1 13 13 GLN H H 1 9.431 0.02 . 1 . . . A 13 GLN H . 19503 1 98 . 1 1 13 13 GLN HA H 1 4.842 0.01 . 1 . . . A 13 GLN HA . 19503 1 99 . 1 1 13 13 GLN HB2 H 1 2.147 0.01 . 1 . . . A 13 GLN HB2 . 19503 1 100 . 1 1 13 13 GLN HB3 H 1 2.116 0.01 . 1 . . . A 13 GLN HB3 . 19503 1 101 . 1 1 13 13 GLN HG2 H 1 2.486 0.01 . 1 . . . A 13 GLN HG2 . 19503 1 102 . 1 1 13 13 GLN HG3 H 1 2.421 0.01 . 1 . . . A 13 GLN HG3 . 19503 1 103 . 1 1 13 13 GLN HE21 H 1 7.256 0.01 . 2 . . . A 13 GLN HE21 . 19503 1 104 . 1 1 13 13 GLN HE22 H 1 6.550 0.01 . 2 . . . A 13 GLN HE22 . 19503 1 105 . 1 1 14 14 PHE H H 1 9.110 0.02 . 1 . . . A 14 PHE H . 19503 1 106 . 1 1 14 14 PHE HA H 1 4.911 0.01 . 1 . . . A 14 PHE HA . 19503 1 107 . 1 1 14 14 PHE HB2 H 1 3.446 0.01 . 2 . . . A 14 PHE HB2 . 19503 1 108 . 1 1 14 14 PHE HB3 H 1 2.991 0.01 . 2 . . . A 14 PHE HB3 . 19503 1 109 . 1 1 14 14 PHE HD1 H 1 7.583 0.01 . 3 . . . A 14 PHE HD1 . 19503 1 110 . 1 1 14 14 PHE HD2 H 1 7.583 0.01 . 3 . . . A 14 PHE HD2 . 19503 1 111 . 1 1 14 14 PHE HE1 H 1 7.274 0.01 . 3 . . . A 14 PHE HE1 . 19503 1 112 . 1 1 14 14 PHE HE2 H 1 7.274 0.01 . 3 . . . A 14 PHE HE2 . 19503 1 113 . 1 1 14 14 PHE HZ H 1 7.191 0.01 . 1 . . . A 14 PHE HZ . 19503 1 114 . 1 1 15 15 GLU H H 1 8.138 0.02 . 1 . . . A 15 GLU H . 19503 1 115 . 1 1 15 15 GLU HA H 1 4.371 0.01 . 1 . . . A 15 GLU HA . 19503 1 116 . 1 1 15 15 GLU HB2 H 1 1.881 0.01 . 1 . . . A 15 GLU HB2 . 19503 1 117 . 1 1 15 15 GLU HB3 H 1 1.869 0.01 . 1 . . . A 15 GLU HB3 . 19503 1 118 . 1 1 15 15 GLU HG2 H 1 2.297 0.01 . 1 . . . A 15 GLU HG2 . 19503 1 119 . 1 1 15 15 GLU HG3 H 1 2.257 0.01 . 1 . . . A 15 GLU HG3 . 19503 1 120 . 1 1 16 16 ARG H H 1 8.549 0.02 . 1 . . . A 16 ARG H . 19503 1 121 . 1 1 16 16 ARG HA H 1 2.901 0.01 . 1 . . . A 16 ARG HA . 19503 1 122 . 1 1 16 16 ARG HB2 H 1 1.429 0.01 . 1 . . . A 16 ARG HB2 . 19503 1 123 . 1 1 16 16 ARG HB3 H 1 1.408 0.01 . 1 . . . A 16 ARG HB3 . 19503 1 124 . 1 1 16 16 ARG HG2 H 1 1.128 0.01 . 2 . . . A 16 ARG HG2 . 19503 1 125 . 1 1 16 16 ARG HG3 H 1 1.128 0.01 . 2 . . . A 16 ARG HG3 . 19503 1 126 . 1 1 17 17 PRO HA H 1 3.787 0.01 . 1 . . . A 17 PRO HA . 19503 1 127 . 1 1 17 17 PRO HB2 H 1 1.076 0.01 . 1 . . . A 17 PRO HB2 . 19503 1 128 . 1 1 17 17 PRO HB3 H 1 0.988 0.01 . 1 . . . A 17 PRO HB3 . 19503 1 129 . 1 1 17 17 PRO HG2 H 1 0.551 0.01 . 1 . . . A 17 PRO HG2 . 19503 1 130 . 1 1 17 17 PRO HG3 H 1 0.012 0.01 . 1 . . . A 17 PRO HG3 . 19503 1 131 . 1 1 17 17 PRO HD2 H 1 2.280 0.01 . 1 . . . A 17 PRO HD2 . 19503 1 132 . 1 1 17 17 PRO HD3 H 1 2.351 0.01 . 1 . . . A 17 PRO HD3 . 19503 1 133 . 1 1 18 18 LYS H H 1 8.296 0.02 . 1 . . . A 18 LYS H . 19503 1 134 . 1 1 18 18 LYS HA H 1 4.177 0.01 . 1 . . . A 18 LYS HA . 19503 1 135 . 1 1 18 18 LYS HB2 H 1 1.749 0.01 . 2 . . . A 18 LYS HB2 . 19503 1 136 . 1 1 18 18 LYS HB3 H 1 1.650 0.01 . 2 . . . A 18 LYS HB3 . 19503 1 137 . 1 1 18 18 LYS HG2 H 1 1.412 0.01 . 2 . . . A 18 LYS HG2 . 19503 1 138 . 1 1 18 18 LYS HG3 H 1 1.330 0.01 . 2 . . . A 18 LYS HG3 . 19503 1 139 . 1 1 18 18 LYS HD2 H 1 1.618 0.01 . 2 . . . A 18 LYS HD2 . 19503 1 140 . 1 1 18 18 LYS HD3 H 1 1.618 0.01 . 2 . . . A 18 LYS HD3 . 19503 1 141 . 1 1 18 18 LYS HE2 H 1 2.942 0.01 . 2 . . . A 18 LYS HE2 . 19503 1 142 . 1 1 18 18 LYS HE3 H 1 2.942 0.01 . 2 . . . A 18 LYS HE3 . 19503 1 143 . 1 1 19 19 GLY H H 1 8.443 0.02 . 1 . . . A 19 GLY H . 19503 1 144 . 1 1 19 19 GLY HA2 H 1 3.979 0.01 . 2 . . . A 19 GLY HA2 . 19503 1 145 . 1 1 19 19 GLY HA3 H 1 3.822 0.01 . 2 . . . A 19 GLY HA3 . 19503 1 146 . 1 1 20 20 LEU H H 1 8.552 0.02 . 1 . . . A 20 LEU H . 19503 1 147 . 1 1 20 20 LEU HA H 1 4.409 0.01 . 1 . . . A 20 LEU HA . 19503 1 148 . 1 1 20 20 LEU HB2 H 1 1.670 0.01 . 2 . . . A 20 LEU HB2 . 19503 1 149 . 1 1 20 20 LEU HB3 H 1 1.670 0.01 . 2 . . . A 20 LEU HB3 . 19503 1 150 . 1 1 20 20 LEU HG H 1 1.620 0.01 . 1 . . . A 20 LEU HG . 19503 1 151 . 1 1 20 20 LEU HD11 H 1 0.951 0.01 . 2 . . . A 20 LEU HD11 . 19503 1 152 . 1 1 20 20 LEU HD12 H 1 0.951 0.01 . 2 . . . A 20 LEU HD12 . 19503 1 153 . 1 1 20 20 LEU HD13 H 1 0.951 0.01 . 2 . . . A 20 LEU HD13 . 19503 1 154 . 1 1 20 20 LEU HD21 H 1 0.886 0.01 . 2 . . . A 20 LEU HD21 . 19503 1 155 . 1 1 20 20 LEU HD22 H 1 0.886 0.01 . 2 . . . A 20 LEU HD22 . 19503 1 156 . 1 1 20 20 LEU HD23 H 1 0.886 0.01 . 2 . . . A 20 LEU HD23 . 19503 1 157 . 1 1 21 21 VAL H H 1 8.018 0.02 . 1 . . . A 21 VAL H . 19503 1 158 . 1 1 21 21 VAL HA H 1 4.282 0.01 . 1 . . . A 21 VAL HA . 19503 1 159 . 1 1 21 21 VAL HB H 1 2.285 0.01 . 1 . . . A 21 VAL HB . 19503 1 160 . 1 1 21 21 VAL HG11 H 1 0.963 0.01 . 2 . . . A 21 VAL HG11 . 19503 1 161 . 1 1 21 21 VAL HG12 H 1 0.963 0.01 . 2 . . . A 21 VAL HG12 . 19503 1 162 . 1 1 21 21 VAL HG13 H 1 0.963 0.01 . 2 . . . A 21 VAL HG13 . 19503 1 163 . 1 1 21 21 VAL HG21 H 1 0.963 0.01 . 2 . . . A 21 VAL HG21 . 19503 1 164 . 1 1 21 21 VAL HG22 H 1 0.963 0.01 . 2 . . . A 21 VAL HG22 . 19503 1 165 . 1 1 21 21 VAL HG23 H 1 0.963 0.01 . 2 . . . A 21 VAL HG23 . 19503 1 166 . 1 1 22 22 LYS H H 1 8.371 0.02 . 1 . . . A 22 LYS H . 19503 1 167 . 1 1 22 22 LYS HA H 1 4.349 0.01 . 1 . . . A 22 LYS HA . 19503 1 168 . 1 1 22 22 LYS HB2 H 1 1.830 0.01 . 2 . . . A 22 LYS HB2 . 19503 1 169 . 1 1 22 22 LYS HB3 H 1 1.830 0.01 . 2 . . . A 22 LYS HB3 . 19503 1 170 . 1 1 22 22 LYS HG2 H 1 1.523 0.01 . 2 . . . A 22 LYS HG2 . 19503 1 171 . 1 1 22 22 LYS HG3 H 1 1.428 0.01 . 2 . . . A 22 LYS HG3 . 19503 1 172 . 1 1 22 22 LYS HD2 H 1 1.681 0.01 . 2 . . . A 22 LYS HD2 . 19503 1 173 . 1 1 22 22 LYS HD3 H 1 1.681 0.01 . 2 . . . A 22 LYS HD3 . 19503 1 174 . 1 1 23 23 GLY H H 1 8.919 0.02 . 1 . . . A 23 GLY H . 19503 1 175 . 1 1 23 23 GLY HA2 H 1 4.141 0.01 . 1 . . . A 23 GLY HA2 . 19503 1 176 . 1 1 23 23 GLY HA3 H 1 3.631 0.01 . 1 . . . A 23 GLY HA3 . 19503 1 177 . 1 1 24 24 TRP H H 1 8.079 0.02 . 1 . . . A 24 TRP H . 19503 1 178 . 1 1 24 24 TRP HA H 1 5.125 0.01 . 1 . . . A 24 TRP HA . 19503 1 179 . 1 1 24 24 TRP HB2 H 1 3.384 0.01 . 1 . . . A 24 TRP HB2 . 19503 1 180 . 1 1 24 24 TRP HB3 H 1 3.044 0.01 . 1 . . . A 24 TRP HB3 . 19503 1 181 . 1 1 24 24 TRP HD1 H 1 7.204 0.01 . 1 . . . A 24 TRP HD1 . 19503 1 182 . 1 1 24 24 TRP HE1 H 1 10.28 0.01 . 1 . . . A 24 TRP HE1 . 19503 1 183 . 1 1 24 24 TRP HE3 H 1 7.431 0.01 . 1 . . . A 24 TRP HE3 . 19503 1 184 . 1 1 24 24 TRP HZ2 H 1 7.441 0.01 . 1 . . . A 24 TRP HZ2 . 19503 1 185 . 1 1 24 24 TRP HZ3 H 1 7.001 0.01 . 1 . . . A 24 TRP HZ3 . 19503 1 186 . 1 1 24 24 TRP HH2 H 1 6.946 0.01 . 1 . . . A 24 TRP HH2 . 19503 1 187 . 1 1 25 25 GLU H H 1 9.756 0.02 . 1 . . . A 25 GLU H . 19503 1 188 . 1 1 25 25 GLU HA H 1 4.912 0.01 . 1 . . . A 25 GLU HA . 19503 1 189 . 1 1 25 25 GLU HB2 H 1 2.545 0.01 . 1 . . . A 25 GLU HB2 . 19503 1 190 . 1 1 25 25 GLU HB3 H 1 2.127 0.01 . 1 . . . A 25 GLU HB3 . 19503 1 191 . 1 1 25 25 GLU HG2 H 1 2.242 0.01 . 2 . . . A 25 GLU HG2 . 19503 1 192 . 1 1 25 25 GLU HG3 H 1 2.242 0.01 . 2 . . . A 25 GLU HG3 . 19503 1 193 . 1 1 26 26 LYS H H 1 8.893 0.02 . 1 . . . A 26 LYS H . 19503 1 194 . 1 1 26 26 LYS HA H 1 4.624 0.01 . 1 . . . A 26 LYS HA . 19503 1 195 . 1 1 26 26 LYS HB2 H 1 1.663 0.01 . 1 . . . A 26 LYS HB2 . 19503 1 196 . 1 1 26 26 LYS HB3 H 1 1.441 0.01 . 1 . . . A 26 LYS HB3 . 19503 1 197 . 1 1 26 26 LYS HG2 H 1 1.022 0.01 . 1 . . . A 26 LYS HG2 . 19503 1 198 . 1 1 26 26 LYS HG3 H 1 0.779 0.01 . 1 . . . A 26 LYS HG3 . 19503 1 199 . 1 1 26 26 LYS HD2 H 1 1.205 0.01 . 2 . . . A 26 LYS HD2 . 19503 1 200 . 1 1 26 26 LYS HD3 H 1 1.130 0.01 . 2 . . . A 26 LYS HD3 . 19503 1 201 . 1 1 26 26 LYS HE2 H 1 2.082 0.01 . 1 . . . A 26 LYS HE2 . 19503 1 202 . 1 1 26 26 LYS HE3 H 1 2.003 0.01 . 1 . . . A 26 LYS HE3 . 19503 1 203 . 1 1 27 27 ARG H H 1 9.102 0.02 . 1 . . . A 27 ARG H . 19503 1 204 . 1 1 27 27 ARG HA H 1 4.722 0.01 . 1 . . . A 27 ARG HA . 19503 1 205 . 1 1 27 27 ARG HB2 H 1 1.451 0.01 . 1 . . . A 27 ARG HB2 . 19503 1 206 . 1 1 27 27 ARG HB3 H 1 0.388 0.01 . 1 . . . A 27 ARG HB3 . 19503 1 207 . 1 1 27 27 ARG HG2 H 1 1.502 0.01 . 1 . . . A 27 ARG HG2 . 19503 1 208 . 1 1 27 27 ARG HG3 H 1 1.383 0.01 . 1 . . . A 27 ARG HG3 . 19503 1 209 . 1 1 27 27 ARG HD2 H 1 2.997 0.01 . 2 . . . A 27 ARG HD2 . 19503 1 210 . 1 1 27 27 ARG HD3 H 1 2.737 0.01 . 2 . . . A 27 ARG HD3 . 19503 1 211 . 1 1 27 27 ARG HE H 1 7.409 0.01 . 1 . . . A 27 ARG HE . 19503 1 212 . 1 1 28 28 TRP H H 1 8.426 0.02 . 1 . . . A 28 TRP H . 19503 1 213 . 1 1 28 28 TRP HA H 1 4.963 0.01 . 1 . . . A 28 TRP HA . 19503 1 214 . 1 1 28 28 TRP HB2 H 1 2.856 0.01 . 1 . . . A 28 TRP HB2 . 19503 1 215 . 1 1 28 28 TRP HB3 H 1 2.414 0.01 . 1 . . . A 28 TRP HB3 . 19503 1 216 . 1 1 28 28 TRP HD1 H 1 6.947 0.01 . 1 . . . A 28 TRP HD1 . 19503 1 217 . 1 1 28 28 TRP HE1 H 1 10.04 0.01 . 1 . . . A 28 TRP HE1 . 19503 1 218 . 1 1 28 28 TRP HE3 H 1 5.643 0.01 . 1 . . . A 28 TRP HE3 . 19503 1 219 . 1 1 28 28 TRP HZ2 H 1 7.389 0.01 . 1 . . . A 28 TRP HZ2 . 19503 1 220 . 1 1 28 28 TRP HZ3 H 1 6.407 0.01 . 1 . . . A 28 TRP HZ3 . 19503 1 221 . 1 1 28 28 TRP HH2 H 1 7.068 0.01 . 1 . . . A 28 TRP HH2 . 19503 1 222 . 1 1 29 29 ASP H H 1 8.259 0.02 . 1 . . . A 29 ASP H . 19503 1 223 . 1 1 29 29 ASP HA H 1 4.346 0.01 . 1 . . . A 29 ASP HA . 19503 1 224 . 1 1 29 29 ASP HB2 H 1 2.651 0.01 . 2 . . . A 29 ASP HB2 . 19503 1 225 . 1 1 29 29 ASP HB3 H 1 2.553 0.01 . 2 . . . A 29 ASP HB3 . 19503 1 stop_ save_