data_17843 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17843 _Entry.Title ; GB98-T25I solution structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-08 _Entry.Accession_date 2011-08-08 _Entry.Last_release_date 2012-02-28 _Entry.Original_release_date 2012-02-28 _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 NMR' _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.Entry_ID 1 Yanan He . . . 17843 2 Yihong Chen . . . 17843 3 Patrick Alexander . . . 17843 4 Philip Bryan . . . 17843 5 John Orban . . . 17843 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' . 17843 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'De Novo protein' . 17843 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17843 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 17843 '15N chemical shifts' 48 17843 '1H chemical shifts' 92 17843 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 . . 2012-02-28 2011-08-08 original author . 17843 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17839 GA98 17843 BMRB 17840 GB98 17843 BMRB 17841 GB98-T25I,L20A 17843 PDB 2LHG 'BMRB Entry Tracking System' 17843 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17843 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22325777 _Citation.Full_citation . _Citation.Title 'Mutational tipping points for switching protein folds and functions' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 20 _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 283 _Citation.Page_last 291 _Citation.Year 2012 _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 Yanan He . . . 17843 1 2 Yihong Chen . . . 17843 1 3 Patrick Alexander . . . 17843 1 4 Philip Bryan . . . 17843 1 5 John Orban . . . 17843 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17843 _Assembly.ID 1 _Assembly.Name GB98-T25I _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 GB98-T25I 1 $entity A . yes native no no . . . 17843 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17843 _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 ; TTYKLILNLKQAKEEAIKEL VDAGIAEKYFKLIANAKTVE GVWTYKDEIKTFTVTE ; _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 56 _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 6417.490 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no BMRB 17840 . GB98 . . . . . 100.00 56 98.21 98.21 2.88e-28 . . . . 17843 1 no BMRB 17841 . entity . . . . . 100.00 56 98.21 98.21 3.11e-28 . . . . 17843 1 no PDB 2LHD . "Gb98 Solution Structure" . . . . . 100.00 56 98.21 98.21 2.88e-28 . . . . 17843 1 no PDB 2LHE . Gb98-T25i,L20a . . . . . 100.00 56 98.21 98.21 3.11e-28 . . . . 17843 1 no PDB 2LHG . "Gb98-T25i Solution Structure" . . . . . 100.00 56 100.00 100.00 4.32e-29 . . . . 17843 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 . THR . 17843 1 2 . THR . 17843 1 3 . TYR . 17843 1 4 . LYS . 17843 1 5 . LEU . 17843 1 6 . ILE . 17843 1 7 . LEU . 17843 1 8 . ASN . 17843 1 9 . LEU . 17843 1 10 . LYS . 17843 1 11 . GLN . 17843 1 12 . ALA . 17843 1 13 . LYS . 17843 1 14 . GLU . 17843 1 15 . GLU . 17843 1 16 . ALA . 17843 1 17 . ILE . 17843 1 18 . LYS . 17843 1 19 . GLU . 17843 1 20 . LEU . 17843 1 21 . VAL . 17843 1 22 . ASP . 17843 1 23 . ALA . 17843 1 24 . GLY . 17843 1 25 . ILE . 17843 1 26 . ALA . 17843 1 27 . GLU . 17843 1 28 . LYS . 17843 1 29 . TYR . 17843 1 30 . PHE . 17843 1 31 . LYS . 17843 1 32 . LEU . 17843 1 33 . ILE . 17843 1 34 . ALA . 17843 1 35 . ASN . 17843 1 36 . ALA . 17843 1 37 . LYS . 17843 1 38 . THR . 17843 1 39 . VAL . 17843 1 40 . GLU . 17843 1 41 . GLY . 17843 1 42 . VAL . 17843 1 43 . TRP . 17843 1 44 . THR . 17843 1 45 . TYR . 17843 1 46 . LYS . 17843 1 47 . ASP . 17843 1 48 . GLU . 17843 1 49 . ILE . 17843 1 50 . LYS . 17843 1 51 . THR . 17843 1 52 . PHE . 17843 1 53 . THR . 17843 1 54 . VAL . 17843 1 55 . THR . 17843 1 56 . GLU . 17843 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 . THR 1 1 17843 1 . THR 2 2 17843 1 . TYR 3 3 17843 1 . LYS 4 4 17843 1 . LEU 5 5 17843 1 . ILE 6 6 17843 1 . LEU 7 7 17843 1 . ASN 8 8 17843 1 . LEU 9 9 17843 1 . LYS 10 10 17843 1 . GLN 11 11 17843 1 . ALA 12 12 17843 1 . LYS 13 13 17843 1 . GLU 14 14 17843 1 . GLU 15 15 17843 1 . ALA 16 16 17843 1 . ILE 17 17 17843 1 . LYS 18 18 17843 1 . GLU 19 19 17843 1 . LEU 20 20 17843 1 . VAL 21 21 17843 1 . ASP 22 22 17843 1 . ALA 23 23 17843 1 . GLY 24 24 17843 1 . ILE 25 25 17843 1 . ALA 26 26 17843 1 . GLU 27 27 17843 1 . LYS 28 28 17843 1 . TYR 29 29 17843 1 . PHE 30 30 17843 1 . LYS 31 31 17843 1 . LEU 32 32 17843 1 . ILE 33 33 17843 1 . ALA 34 34 17843 1 . ASN 35 35 17843 1 . ALA 36 36 17843 1 . LYS 37 37 17843 1 . THR 38 38 17843 1 . VAL 39 39 17843 1 . GLU 40 40 17843 1 . GLY 41 41 17843 1 . VAL 42 42 17843 1 . TRP 43 43 17843 1 . THR 44 44 17843 1 . TYR 45 45 17843 1 . LYS 46 46 17843 1 . ASP 47 47 17843 1 . GLU 48 48 17843 1 . ILE 49 49 17843 1 . LYS 50 50 17843 1 . THR 51 51 17843 1 . PHE 52 52 17843 1 . THR 53 53 17843 1 . VAL 54 54 17843 1 . THR 55 55 17843 1 . GLU 56 56 17843 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 17843 _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 . . plasmid . 'synthetic gene' . . . . . . . . . . . . . . . . . . . . . . . PGB98-T25I . . . . 17843 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 17843 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . . . . . . . . . . . . . . PPAL8 . . . . . . 17843 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17843 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB98-T25I '[U-100% 13C; U-100% 15N]' . . 1 $entity . . . 0.1 0.3 mM . . . . 17843 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 17843 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17843 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17843 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 17843 _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' 100 . mM 17843 1 pH 7.0 . pH 17843 1 pressure 1 . atm 17843 1 temperature 278 . K 17843 1 stop_ save_ ############################ # Computer software used # ############################ save_CS_ROSETTA _Software.Sf_category software _Software.Sf_framecode CS_ROSETTA _Software.Entry_ID 17843 _Software.ID 1 _Software.Name CS-Rosetta _Software.Version 3.X _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, Oliver Lange, Frank Delaglio, et al.' . . 17843 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure determination' 17843 1 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 17843 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with a Z axis gradient 1H/13C/15N triple resonance cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17843 _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 DMX . 600 'with a Z axis gradient 1H/13C/15N triple resonance cryoprobe' . . 17843 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 17843 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17843 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17843 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17843 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17843 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17843 1 stop_ 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 17843 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17843 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17843 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17843 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 17843 _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-15N HSQC' . . . 17843 1 2 '3D CBCA(CO)NH' . . . 17843 1 3 '3D HNCO' . . . 17843 1 4 '3D 1H-15N NOESY' . . . 17843 1 5 '3D HNCA' . . . 17843 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 THR C C 13 173.688 0.5 . 1 . . . A 1 THR C . 17843 1 2 . 1 1 1 1 THR CA C 13 61.971 0.5 . 1 . . . A 1 THR CA . 17843 1 3 . 1 1 1 1 THR CB C 13 70.343 0.5 . 1 . . . A 1 THR CB . 17843 1 4 . 1 1 2 2 THR H H 1 7.964 0.008 . 1 . . . A 2 THR H . 17843 1 5 . 1 1 2 2 THR HA H 1 4.338 0.05 . 1 . . . A 2 THR HA . 17843 1 6 . 1 1 2 2 THR C C 13 176.278 0.5 . 1 . . . A 2 THR C . 17843 1 7 . 1 1 2 2 THR N N 15 128.406 0.031 . 1 . . . A 2 THR N . 17843 1 8 . 1 1 3 3 TYR H H 1 8.369 0.015 . 1 . . . A 3 TYR H . 17843 1 9 . 1 1 3 3 TYR HA H 1 4.202 0.05 . 1 . . . A 3 TYR HA . 17843 1 10 . 1 1 3 3 TYR C C 13 175.4 0.5 . 1 . . . A 3 TYR C . 17843 1 11 . 1 1 3 3 TYR CA C 13 58.072 0.035 . 1 . . . A 3 TYR CA . 17843 1 12 . 1 1 3 3 TYR CB C 13 38.846 0.5 . 1 . . . A 3 TYR CB . 17843 1 13 . 1 1 3 3 TYR N N 15 124.128 0.006 . 1 . . . A 3 TYR N . 17843 1 14 . 1 1 4 4 LYS H H 1 8.012 0.013 . 1 . . . A 4 LYS H . 17843 1 15 . 1 1 4 4 LYS HA H 1 4.113 0.05 . 1 . . . A 4 LYS HA . 17843 1 16 . 1 1 4 4 LYS C C 13 175.956 0.5 . 1 . . . A 4 LYS C . 17843 1 17 . 1 1 4 4 LYS CA C 13 56.135 0.5 . 1 . . . A 4 LYS CA . 17843 1 18 . 1 1 4 4 LYS CB C 13 32.758 0.5 . 1 . . . A 4 LYS CB . 17843 1 19 . 1 1 4 4 LYS N N 15 123.685 0.021 . 1 . . . A 4 LYS N . 17843 1 20 . 1 1 5 5 LEU H H 1 7.929 0.016 . 1 . . . A 5 LEU H . 17843 1 21 . 1 1 5 5 LEU HA H 1 4.176 0.05 . 1 . . . A 5 LEU HA . 17843 1 22 . 1 1 5 5 LEU C C 13 176.937 0.5 . 1 . . . A 5 LEU C . 17843 1 23 . 1 1 5 5 LEU CA C 13 55.52 0.22 . 1 . . . A 5 LEU CA . 17843 1 24 . 1 1 5 5 LEU CB C 13 42.008 0.5 . 1 . . . A 5 LEU CB . 17843 1 25 . 1 1 5 5 LEU N N 15 122.275 0.2 . 1 . . . A 5 LEU N . 17843 1 26 . 1 1 6 6 ILE H H 1 8.116 0.008 . 1 . . . A 6 ILE H . 17843 1 27 . 1 1 6 6 ILE HA H 1 4.215 0.05 . 1 . . . A 6 ILE HA . 17843 1 28 . 1 1 6 6 ILE C C 13 176.732 0.5 . 1 . . . A 6 ILE C . 17843 1 29 . 1 1 6 6 ILE CA C 13 60.992 0.042 . 1 . . . A 6 ILE CA . 17843 1 30 . 1 1 6 6 ILE CB C 13 38.612 0.5 . 1 . . . A 6 ILE CB . 17843 1 31 . 1 1 6 6 ILE N N 15 123.581 0.032 . 1 . . . A 6 ILE N . 17843 1 32 . 1 1 7 7 LEU H H 1 8.034 0.006 . 1 . . . A 7 LEU H . 17843 1 33 . 1 1 7 7 LEU HA H 1 4.112 0.05 . 1 . . . A 7 LEU HA . 17843 1 34 . 1 1 7 7 LEU C C 13 177.405 0.5 . 1 . . . A 7 LEU C . 17843 1 35 . 1 1 7 7 LEU CA C 13 55.541 0.225 . 1 . . . A 7 LEU CA . 17843 1 36 . 1 1 7 7 LEU CB C 13 42.593 0.5 . 1 . . . A 7 LEU CB . 17843 1 37 . 1 1 7 7 LEU N N 15 125.222 0.2 . 1 . . . A 7 LEU N . 17843 1 38 . 1 1 8 8 ASN H H 1 8.127 0.006 . 1 . . . A 8 ASN H . 17843 1 39 . 1 1 8 8 ASN HA H 1 4.202 0.05 . 1 . . . A 8 ASN HA . 17843 1 40 . 1 1 8 8 ASN C C 13 174.463 0.5 . 1 . . . A 8 ASN C . 17843 1 41 . 1 1 8 8 ASN CA C 13 53.073 0.5 . 1 . . . A 8 ASN CA . 17843 1 42 . 1 1 8 8 ASN CB C 13 38.788 0.5 . 1 . . . A 8 ASN CB . 17843 1 43 . 1 1 8 8 ASN N N 15 118.212 0.01 . 1 . . . A 8 ASN N . 17843 1 44 . 1 1 9 9 LEU H H 1 8.204 0.009 . 1 . . . A 9 LEU H . 17843 1 45 . 1 1 9 9 LEU HA H 1 4.227 0.05 . 1 . . . A 9 LEU HA . 17843 1 46 . 1 1 9 9 LEU C C 13 177.595 0.5 . 1 . . . A 9 LEU C . 17843 1 47 . 1 1 9 9 LEU CA C 13 58.609 0.5 . 1 . . . A 9 LEU CA . 17843 1 48 . 1 1 9 9 LEU N N 15 122.727 0.011 . 1 . . . A 9 LEU N . 17843 1 49 . 1 1 10 10 LYS H H 1 7.952 0.002 . 1 . . . A 10 LYS H . 17843 1 50 . 1 1 10 10 LYS HA H 1 4.011 0.05 . 1 . . . A 10 LYS HA . 17843 1 51 . 1 1 10 10 LYS N N 15 118.199 0.009 . 1 . . . A 10 LYS N . 17843 1 52 . 1 1 11 11 GLN H H 1 7.586 0.001 . 1 . . . A 11 GLN H . 17843 1 53 . 1 1 11 11 GLN HA H 1 3.984 0.05 . 1 . . . A 11 GLN HA . 17843 1 54 . 1 1 11 11 GLN C C 13 179.161 0.5 . 1 . . . A 11 GLN C . 17843 1 55 . 1 1 11 11 GLN CA C 13 56.936 0.5 . 1 . . . A 11 GLN CA . 17843 1 56 . 1 1 11 11 GLN CB C 13 29.889 0.5 . 1 . . . A 11 GLN CB . 17843 1 57 . 1 1 11 11 GLN N N 15 117.6 0.2 . 1 . . . A 11 GLN N . 17843 1 58 . 1 1 12 12 ALA H H 1 8.285 0.005 . 1 . . . A 12 ALA H . 17843 1 59 . 1 1 12 12 ALA HA H 1 4.011 0.05 . 1 . . . A 12 ALA HA . 17843 1 60 . 1 1 12 12 ALA C C 13 179.161 0.5 . 1 . . . A 12 ALA C . 17843 1 61 . 1 1 12 12 ALA CA C 13 56 0.5 . 1 . . . A 12 ALA CA . 17843 1 62 . 1 1 12 12 ALA N N 15 122.858 0.022 . 1 . . . A 12 ALA N . 17843 1 63 . 1 1 13 13 LYS H H 1 8.086 0.004 . 1 . . . A 13 LYS H . 17843 1 64 . 1 1 13 13 LYS HA H 1 3.997 0.05 . 1 . . . A 13 LYS HA . 17843 1 65 . 1 1 13 13 LYS C C 13 177.669 0.5 . 1 . . . A 13 LYS C . 17843 1 66 . 1 1 13 13 LYS CA C 13 59.502 0.5 . 1 . . . A 13 LYS CA . 17843 1 67 . 1 1 13 13 LYS N N 15 116.783 0.125 . 1 . . . A 13 LYS N . 17843 1 68 . 1 1 14 14 GLU H H 1 7.533 0.008 . 1 . . . A 14 GLU H . 17843 1 69 . 1 1 14 14 GLU HA H 1 4.023 0.05 . 1 . . . A 14 GLU HA . 17843 1 70 . 1 1 14 14 GLU C C 13 180.113 0.5 . 1 . . . A 14 GLU C . 17843 1 71 . 1 1 14 14 GLU CA C 13 58.755 0.5 . 1 . . . A 14 GLU CA . 17843 1 72 . 1 1 14 14 GLU CB C 13 29.831 0.5 . 1 . . . A 14 GLU CB . 17843 1 73 . 1 1 14 14 GLU N N 15 116.603 0.2 . 1 . . . A 14 GLU N . 17843 1 74 . 1 1 15 15 GLU H H 1 8.284 0.003 . 1 . . . A 15 GLU H . 17843 1 75 . 1 1 15 15 GLU HA H 1 4.036 0.05 . 1 . . . A 15 GLU HA . 17843 1 76 . 1 1 15 15 GLU C C 13 178.283 0.5 . 1 . . . A 15 GLU C . 17843 1 77 . 1 1 15 15 GLU CA C 13 57.054 0.5 . 1 . . . A 15 GLU CA . 17843 1 78 . 1 1 15 15 GLU CB C 13 29.948 0.5 . 1 . . . A 15 GLU CB . 17843 1 79 . 1 1 15 15 GLU N N 15 119.346 0.037 . 1 . . . A 15 GLU N . 17843 1 80 . 1 1 16 16 ALA H H 1 8.338 0.023 . 1 . . . A 16 ALA H . 17843 1 81 . 1 1 16 16 ALA HA H 1 4.023 0.05 . 1 . . . A 16 ALA HA . 17843 1 82 . 1 1 16 16 ALA CA C 13 55.228 0.5 . 1 . . . A 16 ALA CA . 17843 1 83 . 1 1 16 16 ALA N N 15 122.07 0.003 . 1 . . . A 16 ALA N . 17843 1 84 . 1 1 18 18 LYS C C 13 178.327 0.5 . 1 . . . A 18 LYS C . 17843 1 85 . 1 1 18 18 LYS CA C 13 57.58 0.5 . 1 . . . A 18 LYS CA . 17843 1 86 . 1 1 18 18 LYS CB C 13 32.465 0.5 . 1 . . . A 18 LYS CB . 17843 1 87 . 1 1 19 19 GLU H H 1 8.187 0.017 . 1 . . . A 19 GLU H . 17843 1 88 . 1 1 19 19 GLU HA H 1 4.164 0.05 . 1 . . . A 19 GLU HA . 17843 1 89 . 1 1 19 19 GLU C C 13 178.21 0.5 . 1 . . . A 19 GLU C . 17843 1 90 . 1 1 19 19 GLU CA C 13 57.816 0.237 . 1 . . . A 19 GLU CA . 17843 1 91 . 1 1 19 19 GLU CB C 13 29.597 0.5 . 1 . . . A 19 GLU CB . 17843 1 92 . 1 1 19 19 GLU N N 15 118.876 0.249 . 1 . . . A 19 GLU N . 17843 1 93 . 1 1 20 20 LEU H H 1 7.957 0.029 . 1 . . . A 20 LEU H . 17843 1 94 . 1 1 20 20 LEU HA H 1 4.1 0.05 . 1 . . . A 20 LEU HA . 17843 1 95 . 1 1 20 20 LEU C C 13 178.825 0.5 . 1 . . . A 20 LEU C . 17843 1 96 . 1 1 20 20 LEU CA C 13 57.555 0.5 . 1 . . . A 20 LEU CA . 17843 1 97 . 1 1 20 20 LEU N N 15 120.207 0.364 . 1 . . . A 20 LEU N . 17843 1 98 . 1 1 21 21 VAL H H 1 8.807 0.05 . 1 . . . A 21 VAL H . 17843 1 99 . 1 1 21 21 VAL C C 13 177.83 0.5 . 1 . . . A 21 VAL C . 17843 1 100 . 1 1 21 21 VAL N N 15 122.396 0.2 . 1 . . . A 21 VAL N . 17843 1 101 . 1 1 22 22 ASP H H 1 8.146 0.004 . 1 . . . A 22 ASP H . 17843 1 102 . 1 1 22 22 ASP HA H 1 4.19 0.05 . 1 . . . A 22 ASP HA . 17843 1 103 . 1 1 22 22 ASP N N 15 122.142 0.014 . 1 . . . A 22 ASP N . 17843 1 104 . 1 1 23 23 ALA C C 13 177.615 0.5 . 1 . . . A 23 ALA C . 17843 1 105 . 1 1 24 24 GLY H H 1 8.015 0.05 . 1 . . . A 24 GLY H . 17843 1 106 . 1 1 24 24 GLY HA2 H 1 4.011 0.05 . 1 . . . A 24 GLY HA2 . 17843 1 107 . 1 1 24 24 GLY HA3 H 1 4.011 0.05 . 1 . . . A 24 GLY HA3 . 17843 1 108 . 1 1 24 24 GLY C C 13 174.273 0.5 . 1 . . . A 24 GLY C . 17843 1 109 . 1 1 24 24 GLY CA C 13 45.228 0.5 . 1 . . . A 24 GLY CA . 17843 1 110 . 1 1 24 24 GLY N N 15 108.124 0.2 . 1 . . . A 24 GLY N . 17843 1 111 . 1 1 25 25 ILE H H 1 7.776 0.019 . 1 . . . A 25 ILE H . 17843 1 112 . 1 1 25 25 ILE HA H 1 3.972 0.05 . 1 . . . A 25 ILE HA . 17843 1 113 . 1 1 25 25 ILE C C 13 175.81 0.5 . 1 . . . A 25 ILE C . 17843 1 114 . 1 1 25 25 ILE CA C 13 58.185 0.5 . 1 . . . A 25 ILE CA . 17843 1 115 . 1 1 25 25 ILE N N 15 118.141 0.412 . 1 . . . A 25 ILE N . 17843 1 116 . 1 1 26 26 ALA H H 1 8.316 0.013 . 1 . . . A 26 ALA H . 17843 1 117 . 1 1 26 26 ALA HA H 1 4.087 0.05 . 1 . . . A 26 ALA HA . 17843 1 118 . 1 1 26 26 ALA C C 13 177.683 0.5 . 1 . . . A 26 ALA C . 17843 1 119 . 1 1 26 26 ALA CA C 13 54.774 0.5 . 1 . . . A 26 ALA CA . 17843 1 120 . 1 1 26 26 ALA CB C 13 18.824 0.5 . 1 . . . A 26 ALA CB . 17843 1 121 . 1 1 26 26 ALA N N 15 127.54 0.2 . 1 . . . A 26 ALA N . 17843 1 122 . 1 1 27 27 GLU H H 1 8.188 0.006 . 1 . . . A 27 GLU H . 17843 1 123 . 1 1 27 27 GLU HA H 1 4.138 0.05 . 1 . . . A 27 GLU HA . 17843 1 124 . 1 1 27 27 GLU C C 13 176.322 0.5 . 1 . . . A 27 GLU C . 17843 1 125 . 1 1 27 27 GLU CA C 13 57.116 0.5 . 1 . . . A 27 GLU CA . 17843 1 126 . 1 1 27 27 GLU N N 15 120.829 0.001 . 1 . . . A 27 GLU N . 17843 1 127 . 1 1 28 28 LYS H H 1 8.018 0.011 . 1 . . . A 28 LYS H . 17843 1 128 . 1 1 28 28 LYS HA H 1 3.908 0.05 . 1 . . . A 28 LYS HA . 17843 1 129 . 1 1 28 28 LYS C C 13 177.464 0.5 . 1 . . . A 28 LYS C . 17843 1 130 . 1 1 28 28 LYS N N 15 116.307 0.498 . 1 . . . A 28 LYS N . 17843 1 131 . 1 1 29 29 TYR H H 1 7.291 0.008 . 1 . . . A 29 TYR H . 17843 1 132 . 1 1 29 29 TYR C C 13 177.595 0.5 . 1 . . . A 29 TYR C . 17843 1 133 . 1 1 29 29 TYR CA C 13 59.629 0.5 . 1 . . . A 29 TYR CA . 17843 1 134 . 1 1 29 29 TYR CB C 13 38.144 0.5 . 1 . . . A 29 TYR CB . 17843 1 135 . 1 1 29 29 TYR N N 15 117.013 0.064 . 1 . . . A 29 TYR N . 17843 1 136 . 1 1 30 30 PHE H H 1 7.957 0.002 . 1 . . . A 30 PHE H . 17843 1 137 . 1 1 30 30 PHE HA H 1 4.087 0.05 . 1 . . . A 30 PHE HA . 17843 1 138 . 1 1 30 30 PHE C C 13 177.083 0.5 . 1 . . . A 30 PHE C . 17843 1 139 . 1 1 30 30 PHE CA C 13 57.933 0.354 . 1 . . . A 30 PHE CA . 17843 1 140 . 1 1 30 30 PHE CB C 13 45.052 0.5 . 1 . . . A 30 PHE CB . 17843 1 141 . 1 1 30 30 PHE N N 15 118.973 0.125 . 1 . . . A 30 PHE N . 17843 1 142 . 1 1 31 31 LYS H H 1 7.863 0.014 . 1 . . . A 31 LYS H . 17843 1 143 . 1 1 31 31 LYS HA H 1 4.011 0.05 . 1 . . . A 31 LYS HA . 17843 1 144 . 1 1 31 31 LYS C C 13 177.449 0.5 . 1 . . . A 31 LYS C . 17843 1 145 . 1 1 31 31 LYS CA C 13 58.843 0.5 . 1 . . . A 31 LYS CA . 17843 1 146 . 1 1 31 31 LYS N N 15 118.711 0.2 . 1 . . . A 31 LYS N . 17843 1 147 . 1 1 32 32 LEU H H 1 7.297 0.011 . 1 . . . A 32 LEU H . 17843 1 148 . 1 1 32 32 LEU HA H 1 3.818 0.05 . 1 . . . A 32 LEU HA . 17843 1 149 . 1 1 32 32 LEU CA C 13 57.112 0.5 . 1 . . . A 32 LEU CA . 17843 1 150 . 1 1 32 32 LEU N N 15 117.926 0.216 . 1 . . . A 32 LEU N . 17843 1 151 . 1 1 33 33 ILE H H 1 7.709 0.019 . 1 . . . A 33 ILE H . 17843 1 152 . 1 1 33 33 ILE HA H 1 3.985 0.05 . 1 . . . A 33 ILE HA . 17843 1 153 . 1 1 33 33 ILE CA C 13 61.814 0.5 . 1 . . . A 33 ILE CA . 17843 1 154 . 1 1 33 33 ILE N N 15 118.783 0.2 . 1 . . . A 33 ILE N . 17843 1 155 . 1 1 35 35 ASN C C 13 175.4 0.5 . 1 . . . A 35 ASN C . 17843 1 156 . 1 1 35 35 ASN CA C 13 52.286 0.5 . 1 . . . A 35 ASN CA . 17843 1 157 . 1 1 35 35 ASN CB C 13 38.905 0.5 . 1 . . . A 35 ASN CB . 17843 1 158 . 1 1 36 36 ALA H H 1 7.292 0.007 . 1 . . . A 36 ALA H . 17843 1 159 . 1 1 36 36 ALA HA H 1 4.957 0.05 . 1 . . . A 36 ALA HA . 17843 1 160 . 1 1 36 36 ALA CA C 13 53.501 0.5 . 1 . . . A 36 ALA CA . 17843 1 161 . 1 1 36 36 ALA N N 15 124.207 0.2 . 1 . . . A 36 ALA N . 17843 1 162 . 1 1 37 37 LYS C C 13 176.761 0.5 . 1 . . . A 37 LYS C . 17843 1 163 . 1 1 37 37 LYS CA C 13 56.292 0.5 . 1 . . . A 37 LYS CA . 17843 1 164 . 1 1 38 38 THR H H 1 7.273 0.006 . 1 . . . A 38 THR H . 17843 1 165 . 1 1 38 38 THR HA H 1 4.407 0.05 . 1 . . . A 38 THR HA . 17843 1 166 . 1 1 38 38 THR C C 13 174.112 0.5 . 1 . . . A 38 THR C . 17843 1 167 . 1 1 38 38 THR N N 15 106.253 0.2 . 1 . . . A 38 THR N . 17843 1 168 . 1 1 39 39 VAL H H 1 8.821 0.007 . 1 . . . A 39 VAL H . 17843 1 169 . 1 1 39 39 VAL HA H 1 3.972 0.05 . 1 . . . A 39 VAL HA . 17843 1 170 . 1 1 39 39 VAL C C 13 176.527 0.5 . 1 . . . A 39 VAL C . 17843 1 171 . 1 1 39 39 VAL CA C 13 67.551 0.5 . 1 . . . A 39 VAL CA . 17843 1 172 . 1 1 39 39 VAL N N 15 122.396 0.2 . 1 . . . A 39 VAL N . 17843 1 173 . 1 1 40 40 GLU H H 1 8.596 0.008 . 1 . . . A 40 GLU H . 17843 1 174 . 1 1 40 40 GLU HA H 1 3.921 0.05 . 1 . . . A 40 GLU HA . 17843 1 175 . 1 1 40 40 GLU C C 13 179.574 0.5 . 1 . . . A 40 GLU C . 17843 1 176 . 1 1 40 40 GLU CA C 13 60.094 0.14 . 1 . . . A 40 GLU CA . 17843 1 177 . 1 1 40 40 GLU N N 15 117.771 0.123 . 1 . . . A 40 GLU N . 17843 1 178 . 1 1 41 41 GLY H H 1 7.945 0.011 . 1 . . . A 41 GLY H . 17843 1 179 . 1 1 41 41 GLY HA2 H 1 3.767 0.05 . 1 . . . A 41 GLY HA2 . 17843 1 180 . 1 1 41 41 GLY HA3 H 1 3.767 0.05 . 1 . . . A 41 GLY HA3 . 17843 1 181 . 1 1 41 41 GLY C C 13 176.264 0.5 . 1 . . . A 41 GLY C . 17843 1 182 . 1 1 41 41 GLY CA C 13 45.579 0.5 . 1 . . . A 41 GLY CA . 17843 1 183 . 1 1 41 41 GLY N N 15 108.656 0.123 . 1 . . . A 41 GLY N . 17843 1 184 . 1 1 42 42 VAL H H 1 7.809 0.043 . 1 . . . A 42 VAL H . 17843 1 185 . 1 1 42 42 VAL C C 13 177.273 0.5 . 1 . . . A 42 VAL C . 17843 1 186 . 1 1 42 42 VAL CA C 13 66.732 0.5 . 1 . . . A 42 VAL CA . 17843 1 187 . 1 1 42 42 VAL N N 15 121.716 0.006 . 1 . . . A 42 VAL N . 17843 1 188 . 1 1 43 43 TRP H H 1 7.498 0.012 . 1 . . . A 43 TRP H . 17843 1 189 . 1 1 43 43 TRP HA H 1 3.947 0.05 . 1 . . . A 43 TRP HA . 17843 1 190 . 1 1 43 43 TRP HE1 H 1 9.899 0.05 . 1 . . . A 43 TRP HE1 . 17843 1 191 . 1 1 43 43 TRP C C 13 178.781 0.5 . 1 . . . A 43 TRP C . 17843 1 192 . 1 1 43 43 TRP CA C 13 59.604 0.5 . 1 . . . A 43 TRP CA . 17843 1 193 . 1 1 43 43 TRP N N 15 118.909 0.2 . 1 . . . A 43 TRP N . 17843 1 194 . 1 1 43 43 TRP NE1 N 15 128.006 0.2 . 1 . . . A 43 TRP NE1 . 17843 1 195 . 1 1 44 44 THR H H 1 8.157 0.005 . 1 . . . A 44 THR H . 17843 1 196 . 1 1 44 44 THR HA H 1 3.985 0.05 . 1 . . . A 44 THR HA . 17843 1 197 . 1 1 44 44 THR C C 13 177.639 0.5 . 1 . . . A 44 THR C . 17843 1 198 . 1 1 44 44 THR CA C 13 66.629 0.5 . 1 . . . A 44 THR CA . 17843 1 199 . 1 1 44 44 THR N N 15 116.154 0.018 . 1 . . . A 44 THR N . 17843 1 200 . 1 1 45 45 TYR H H 1 8.066 0.005 . 1 . . . A 45 TYR H . 17843 1 201 . 1 1 45 45 TYR HA H 1 4.228 0.05 . 1 . . . A 45 TYR HA . 17843 1 202 . 1 1 45 45 TYR N N 15 121.63 0.03 . 1 . . . A 45 TYR N . 17843 1 203 . 1 1 46 46 LYS H H 1 8.422 0.05 . 1 . . . A 46 LYS H . 17843 1 204 . 1 1 46 46 LYS CA C 13 59.619 0.5 . 1 . . . A 46 LYS CA . 17843 1 205 . 1 1 46 46 LYS N N 15 119.502 0.2 . 1 . . . A 46 LYS N . 17843 1 206 . 1 1 47 47 ASP H H 1 7.446 0.002 . 1 . . . A 47 ASP H . 17843 1 207 . 1 1 47 47 ASP HA H 1 4.011 0.05 . 1 . . . A 47 ASP HA . 17843 1 208 . 1 1 47 47 ASP C C 13 174.917 0.5 . 1 . . . A 47 ASP C . 17843 1 209 . 1 1 47 47 ASP N N 15 117.441 0.2 . 1 . . . A 47 ASP N . 17843 1 210 . 1 1 48 48 GLU H H 1 7.718 0.003 . 1 . . . A 48 GLU H . 17843 1 211 . 1 1 48 48 GLU HA H 1 3.959 0.05 . 1 . . . A 48 GLU HA . 17843 1 212 . 1 1 48 48 GLU CA C 13 59.897 0.5 . 1 . . . A 48 GLU CA . 17843 1 213 . 1 1 48 48 GLU N N 15 121.387 0.2 . 1 . . . A 48 GLU N . 17843 1 214 . 1 1 50 50 LYS C C 13 176.922 0.5 . 1 . . . A 50 LYS C . 17843 1 215 . 1 1 51 51 THR H H 1 7.51 0.007 . 1 . . . A 51 THR H . 17843 1 216 . 1 1 51 51 THR HA H 1 4.164 0.05 . 1 . . . A 51 THR HA . 17843 1 217 . 1 1 51 51 THR C C 13 175.429 0.5 . 1 . . . A 51 THR C . 17843 1 218 . 1 1 51 51 THR N N 15 110.556 0.097 . 1 . . . A 51 THR N . 17843 1 219 . 1 1 52 52 PHE H H 1 7.574 0.012 . 1 . . . A 52 PHE H . 17843 1 220 . 1 1 52 52 PHE HA H 1 3.742 0.05 . 1 . . . A 52 PHE HA . 17843 1 221 . 1 1 52 52 PHE C C 13 177.914 0.5 . 1 . . . A 52 PHE C . 17843 1 222 . 1 1 52 52 PHE N N 15 121.424 0.479 . 1 . . . A 52 PHE N . 17843 1 223 . 1 1 53 53 THR H H 1 7.897 0.012 . 1 . . . A 53 THR H . 17843 1 224 . 1 1 53 53 THR C C 13 177.639 0.5 . 1 . . . A 53 THR C . 17843 1 225 . 1 1 53 53 THR N N 15 114.075 0.202 . 1 . . . A 53 THR N . 17843 1 226 . 1 1 54 54 VAL H H 1 8.069 0.008 . 1 . . . A 54 VAL H . 17843 1 227 . 1 1 54 54 VAL HA H 1 4.241 0.05 . 1 . . . A 54 VAL HA . 17843 1 228 . 1 1 54 54 VAL C C 13 179.601 0.5 . 1 . . . A 54 VAL C . 17843 1 229 . 1 1 54 54 VAL CA C 13 62.668 0.064 . 1 . . . A 54 VAL CA . 17843 1 230 . 1 1 54 54 VAL CB C 13 32.816 0.5 . 1 . . . A 54 VAL CB . 17843 1 231 . 1 1 54 54 VAL N N 15 122.414 0.2 . 1 . . . A 54 VAL N . 17843 1 232 . 1 1 55 55 THR H H 1 8.189 0.009 . 1 . . . A 55 THR H . 17843 1 233 . 1 1 55 55 THR HA H 1 4.126 0.05 . 1 . . . A 55 THR HA . 17843 1 234 . 1 1 55 55 THR C C 13 173.658 0.5 . 1 . . . A 55 THR C . 17843 1 235 . 1 1 55 55 THR CA C 13 61.819 0.093 . 1 . . . A 55 THR CA . 17843 1 236 . 1 1 55 55 THR CB C 13 70.154 0.5 . 1 . . . A 55 THR CB . 17843 1 237 . 1 1 55 55 THR N N 15 118.343 0.2 . 1 . . . A 55 THR N . 17843 1 238 . 1 1 56 56 GLU H H 1 7.964 0.006 . 1 . . . A 56 GLU H . 17843 1 239 . 1 1 56 56 GLU HA H 1 4.33 0.05 . 1 . . . A 56 GLU HA . 17843 1 240 . 1 1 56 56 GLU N N 15 128.422 0.2 . 1 . . . A 56 GLU N . 17843 1 stop_ save_