data_6721 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6721 _Entry.Title ; Solution structure of the first WW domain of FBP11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-06-30 _Entry.Accession_date 2005-07-21 _Entry.Last_release_date 2006-04-24 _Entry.Original_release_date 2006-04-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Y. Kato . . . 6721 2 Y. Hino . . . 6721 3 M. Tanokura . . . 6721 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6721 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 188 6721 '13C chemical shifts' 97 6721 '15N chemical shifts' 30 6721 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 . . 2006-04-24 2005-06-30 original author . 6721 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6721 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16463264 _Citation.Full_citation . _Citation.Title 'Solution structure and binding specificity of FBP11/HYPA WW domain as Group-II/III' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 63 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 227 _Citation.Page_last 234 _Citation.Year 2006 _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 Y. Kato . . . 6721 1 2 Y. Hino . . . 6721 1 3 K. Nagata . . . 6721 1 4 M. Tanokura . . . 6721 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta sheet' 6721 1 'Structural Genomics' 6721 1 NPPSFA 6721 1 'National Project on Protein Structural and Functional Analyses' 6721 1 'RIKEN Structural Genomics/Proteomics Initiative' 6721 1 RSGI 6721 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_FBP11_WW1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_FBP11_WW1 _Assembly.Entry_ID 6721 _Assembly.ID 1 _Assembly.Name 'huntingtin-interacting protein HYPA/FBP11' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6721 1 stop_ 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 'huntingtin-interacting protein HYPA/FBP11' 1 $FBP11_WW1 . . . native . . . . . 6721 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1ZR7 . . . . . . 6721 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'huntingtin-interacting protein HYPA/FBP11' system 6721 1 'FBP11 WW1' abbreviation 6721 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FBP11_WW1 _Entity.Sf_category entity _Entity.Sf_framecode FBP11_WW1 _Entity.Entry_ID 6721 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'FBP11 WW1' _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 ; GSWTEHKSPDGRTYYYNTET KQSTWEKPDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-01-28 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 BMRB 6558 . FBP11WW1 . . . . . 93.33 41 100.00 100.00 4.52e-11 . . . . 6721 1 2 no PDB 1YWI . "Structure Of The Fbp11ww1 Domain Complexed To The Peptide Apptppplpp" . . . . . 93.33 41 100.00 100.00 4.52e-11 . . . . 6721 1 3 no PDB 1YWJ . "Structure Of The Fbp11ww1 Domain" . . . . . 93.33 41 100.00 100.00 4.52e-11 . . . . 6721 1 4 no PDB 1ZR7 . "Solution Structure Of The First Ww Domain Of Fbp11" . . . . . 100.00 30 100.00 100.00 6.41e-12 . . . . 6721 1 5 no PDB 2DYF . "Solution Structure Of The First Ww Domain Of Fbp11 HYPA (Fbp11 Ww1) Complexed With A Pl (Pplp) Motif Peptide Ligand" . . . . . 100.00 30 100.00 100.00 6.41e-12 . . . . 6721 1 6 no GB AAC27502 . "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" . . . . . 93.33 167 100.00 100.00 5.45e-11 . . . . 6721 1 7 no GB EHH21390 . "hypothetical protein EGK_04442 [Macaca mulatta]" . . . . . 93.33 993 100.00 100.00 2.73e-10 . . . . 6721 1 8 no REF XP_007951755 . "PREDICTED: LOW QUALITY PROTEIN: pre-mRNA-processing factor 40 homolog A-like [Orycteropus afer afer]" . . . . . 93.33 814 100.00 100.00 2.82e-10 . . . . 6721 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FBP11 WW1' common 6721 1 'FBP11 WW1' abbreviation 6721 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 10 GLY . 6721 1 2 11 SER . 6721 1 3 12 TRP . 6721 1 4 13 THR . 6721 1 5 14 GLU . 6721 1 6 15 HIS . 6721 1 7 16 LYS . 6721 1 8 17 SER . 6721 1 9 18 PRO . 6721 1 10 19 ASP . 6721 1 11 20 GLY . 6721 1 12 21 ARG . 6721 1 13 22 THR . 6721 1 14 23 TYR . 6721 1 15 24 TYR . 6721 1 16 25 TYR . 6721 1 17 26 ASN . 6721 1 18 27 THR . 6721 1 19 28 GLU . 6721 1 20 29 THR . 6721 1 21 30 LYS . 6721 1 22 31 GLN . 6721 1 23 32 SER . 6721 1 24 33 THR . 6721 1 25 34 TRP . 6721 1 26 35 GLU . 6721 1 27 36 LYS . 6721 1 28 37 PRO . 6721 1 29 38 ASP . 6721 1 30 39 ASP . 6721 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 6721 1 . SER 2 2 6721 1 . TRP 3 3 6721 1 . THR 4 4 6721 1 . GLU 5 5 6721 1 . HIS 6 6 6721 1 . LYS 7 7 6721 1 . SER 8 8 6721 1 . PRO 9 9 6721 1 . ASP 10 10 6721 1 . GLY 11 11 6721 1 . ARG 12 12 6721 1 . THR 13 13 6721 1 . TYR 14 14 6721 1 . TYR 15 15 6721 1 . TYR 16 16 6721 1 . ASN 17 17 6721 1 . THR 18 18 6721 1 . GLU 19 19 6721 1 . THR 20 20 6721 1 . LYS 21 21 6721 1 . GLN 22 22 6721 1 . SER 23 23 6721 1 . THR 24 24 6721 1 . TRP 25 25 6721 1 . GLU 26 26 6721 1 . LYS 27 27 6721 1 . PRO 28 28 6721 1 . ASP 29 29 6721 1 . ASP 30 30 6721 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 6721 _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 $FBP11_WW1 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6721 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 6721 _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 $FBP11_WW1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6721 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6721 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'FBP11 WW1' '[U-15N; U-13C]' . . 1 $FBP11_WW1 . . 1.5 . . mM . . . . 6721 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6721 1 3 NaCl . . . . . . . 50 . . mM . . . . 6721 1 4 H2O . . . . . . . 90 . . % . . . . 6721 1 5 D2O . . . . . . . 10 . . % . . . . 6721 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6721 _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 pH 5.0 . pH 6721 1 temperature 298 . K 6721 1 'ionic strength' 0.175 . M 6721 1 pressure 1 . atm 6721 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6721 _Software.ID 1 _Software.Name CYANA _Software.Version 2.0 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6721 1 refinement 6721 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6721 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6721 _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 NMR_spectrometer Varian INOVA . 600 . . . 6721 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 6721 _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 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6721 1 2 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6721 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6721 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-separated NOESY' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6721 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNHA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6721 _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 0.0 internal direct 1.0 . . . . . . . . . 6721 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251477594 . . . . . . . . . 6721 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101340619 . . . . . . . . . 6721 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6721 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6721 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 2 2 SER H H 1 8.741 0.001 . 1 . . . . . . . . 6721 1 2 . 1 1 2 2 SER HA H 1 4.573 0.003 . 1 . . . . . . . . 6721 1 3 . 1 1 2 2 SER HB2 H 1 3.847 0.002 . 1 . . . . . . . . 6721 1 4 . 1 1 2 2 SER HB3 H 1 3.732 0.003 . 1 . . . . . . . . 6721 1 5 . 1 1 2 2 SER CA C 13 58.847 0.026 . 1 . . . . . . . . 6721 1 6 . 1 1 2 2 SER CB C 13 63.938 0.017 . 1 . . . . . . . . 6721 1 7 . 1 1 2 2 SER N N 15 115.817 0.007 . 1 . . . . . . . . 6721 1 8 . 1 1 3 3 TRP H H 1 8.347 0.002 . 1 . . . . . . . . 6721 1 9 . 1 1 3 3 TRP HA H 1 5.254 0.003 . 1 . . . . . . . . 6721 1 10 . 1 1 3 3 TRP HB2 H 1 3.265 0.001 . 1 . . . . . . . . 6721 1 11 . 1 1 3 3 TRP HB3 H 1 3.118 0.001 . 1 . . . . . . . . 6721 1 12 . 1 1 3 3 TRP HD1 H 1 7.356 0.000 . 1 . . . . . . . . 6721 1 13 . 1 1 3 3 TRP HE1 H 1 10.351 0.002 . 1 . . . . . . . . 6721 1 14 . 1 1 3 3 TRP HE3 H 1 7.407 0.001 . 1 . . . . . . . . 6721 1 15 . 1 1 3 3 TRP HZ2 H 1 7.542 0.002 . 1 . . . . . . . . 6721 1 16 . 1 1 3 3 TRP HZ3 H 1 7.020 0.002 . 1 . . . . . . . . 6721 1 17 . 1 1 3 3 TRP HH2 H 1 7.086 0.003 . 1 . . . . . . . . 6721 1 18 . 1 1 3 3 TRP CA C 13 56.998 0.014 . 1 . . . . . . . . 6721 1 19 . 1 1 3 3 TRP CB C 13 31.172 0.009 . 1 . . . . . . . . 6721 1 20 . 1 1 3 3 TRP CD1 C 13 128.492 0.007 . 1 . . . . . . . . 6721 1 21 . 1 1 3 3 TRP CE3 C 13 120.674 0.004 . 1 . . . . . . . . 6721 1 22 . 1 1 3 3 TRP CZ2 C 13 114.953 0.010 . 1 . . . . . . . . 6721 1 23 . 1 1 3 3 TRP CZ3 C 13 123.578 0.047 . 1 . . . . . . . . 6721 1 24 . 1 1 3 3 TRP CH2 C 13 124.800 0.062 . 1 . . . . . . . . 6721 1 25 . 1 1 3 3 TRP N N 15 120.882 0.004 . 1 . . . . . . . . 6721 1 26 . 1 1 3 3 TRP NE1 N 15 129.876 0.000 . 1 . . . . . . . . 6721 1 27 . 1 1 4 4 THR H H 1 9.414 0.005 . 1 . . . . . . . . 6721 1 28 . 1 1 4 4 THR HA H 1 4.837 0.002 . 1 . . . . . . . . 6721 1 29 . 1 1 4 4 THR HB H 1 4.252 0.003 . 1 . . . . . . . . 6721 1 30 . 1 1 4 4 THR HG21 H 1 1.318 0.002 . 1 . . . . . . . . 6721 1 31 . 1 1 4 4 THR HG22 H 1 1.318 0.002 . 1 . . . . . . . . 6721 1 32 . 1 1 4 4 THR HG23 H 1 1.318 0.002 . 1 . . . . . . . . 6721 1 33 . 1 1 4 4 THR CA C 13 60.370 0.014 . 1 . . . . . . . . 6721 1 34 . 1 1 4 4 THR CB C 13 72.051 0.016 . 1 . . . . . . . . 6721 1 35 . 1 1 4 4 THR CG2 C 13 22.257 0.012 . 1 . . . . . . . . 6721 1 36 . 1 1 4 4 THR N N 15 116.491 0.007 . 1 . . . . . . . . 6721 1 37 . 1 1 5 5 GLU H H 1 8.735 0.001 . 1 . . . . . . . . 6721 1 38 . 1 1 5 5 GLU HA H 1 4.578 0.001 . 1 . . . . . . . . 6721 1 39 . 1 1 5 5 GLU HB2 H 1 1.873 0.003 . 1 . . . . . . . . 6721 1 40 . 1 1 5 5 GLU HB3 H 1 1.873 0.003 . 1 . . . . . . . . 6721 1 41 . 1 1 5 5 GLU HG2 H 1 2.093 0.003 . 1 . . . . . . . . 6721 1 42 . 1 1 5 5 GLU HG3 H 1 2.093 0.003 . 1 . . . . . . . . 6721 1 43 . 1 1 5 5 GLU CA C 13 55.631 0.018 . 1 . . . . . . . . 6721 1 44 . 1 1 5 5 GLU CB C 13 30.461 0.040 . 1 . . . . . . . . 6721 1 45 . 1 1 5 5 GLU CG C 13 33.871 0.020 . 1 . . . . . . . . 6721 1 46 . 1 1 5 5 GLU N N 15 124.140 0.012 . 1 . . . . . . . . 6721 1 47 . 1 1 6 6 HIS H H 1 8.680 0.002 . 1 . . . . . . . . 6721 1 48 . 1 1 6 6 HIS HA H 1 4.577 0.003 . 1 . . . . . . . . 6721 1 49 . 1 1 6 6 HIS HB2 H 1 2.726 0.002 . 1 . . . . . . . . 6721 1 50 . 1 1 6 6 HIS HB3 H 1 1.544 0.003 . 1 . . . . . . . . 6721 1 51 . 1 1 6 6 HIS HD2 H 1 6.830 0.000 . 1 . . . . . . . . 6721 1 52 . 1 1 6 6 HIS HE1 H 1 8.494 0.001 . 1 . . . . . . . . 6721 1 53 . 1 1 6 6 HIS CA C 13 53.854 0.057 . 1 . . . . . . . . 6721 1 54 . 1 1 6 6 HIS CB C 13 32.483 0.025 . 1 . . . . . . . . 6721 1 55 . 1 1 6 6 HIS CD2 C 13 119.186 0.000 . 1 . . . . . . . . 6721 1 56 . 1 1 6 6 HIS CE1 C 13 136.777 0.000 . 1 . . . . . . . . 6721 1 57 . 1 1 6 6 HIS N N 15 122.430 0.019 . 1 . . . . . . . . 6721 1 58 . 1 1 7 7 LYS H H 1 8.413 0.003 . 1 . . . . . . . . 6721 1 59 . 1 1 7 7 LYS HA H 1 5.133 0.001 . 1 . . . . . . . . 6721 1 60 . 1 1 7 7 LYS HB2 H 1 1.719 0.002 . 1 . . . . . . . . 6721 1 61 . 1 1 7 7 LYS HB3 H 1 1.719 0.002 . 1 . . . . . . . . 6721 1 62 . 1 1 7 7 LYS HG2 H 1 1.412 0.002 . 1 . . . . . . . . 6721 1 63 . 1 1 7 7 LYS HG3 H 1 1.412 0.002 . 1 . . . . . . . . 6721 1 64 . 1 1 7 7 LYS HD2 H 1 1.607 0.000 . 1 . . . . . . . . 6721 1 65 . 1 1 7 7 LYS HD3 H 1 1.607 0.000 . 1 . . . . . . . . 6721 1 66 . 1 1 7 7 LYS HE2 H 1 2.938 0.005 . 1 . . . . . . . . 6721 1 67 . 1 1 7 7 LYS HE3 H 1 2.938 0.005 . 1 . . . . . . . . 6721 1 68 . 1 1 7 7 LYS CA C 13 55.079 0.012 . 1 . . . . . . . . 6721 1 69 . 1 1 7 7 LYS CB C 13 34.832 0.004 . 1 . . . . . . . . 6721 1 70 . 1 1 7 7 LYS CG C 13 24.934 0.035 . 1 . . . . . . . . 6721 1 71 . 1 1 7 7 LYS CD C 13 29.371 0.000 . 1 . . . . . . . . 6721 1 72 . 1 1 7 7 LYS CE C 13 42.104 0.026 . 1 . . . . . . . . 6721 1 73 . 1 1 7 7 LYS N N 15 119.877 0.019 . 1 . . . . . . . . 6721 1 74 . 1 1 8 8 SER H H 1 9.390 0.001 . 1 . . . . . . . . 6721 1 75 . 1 1 8 8 SER HA H 1 4.989 0.003 . 1 . . . . . . . . 6721 1 76 . 1 1 8 8 SER HB2 H 1 4.490 0.001 . 1 . . . . . . . . 6721 1 77 . 1 1 8 8 SER HB3 H 1 4.197 0.002 . 1 . . . . . . . . 6721 1 78 . 1 1 8 8 SER CA C 13 57.317 0.020 . 1 . . . . . . . . 6721 1 79 . 1 1 8 8 SER CB C 13 63.520 0.016 . 1 . . . . . . . . 6721 1 80 . 1 1 8 8 SER N N 15 121.465 0.015 . 1 . . . . . . . . 6721 1 81 . 1 1 9 9 PRO HA H 1 4.447 0.002 . 1 . . . . . . . . 6721 1 82 . 1 1 9 9 PRO HB2 H 1 2.455 0.001 . 1 . . . . . . . . 6721 1 83 . 1 1 9 9 PRO HB3 H 1 1.932 0.004 . 1 . . . . . . . . 6721 1 84 . 1 1 9 9 PRO HG2 H 1 2.060 0.005 . 1 . . . . . . . . 6721 1 85 . 1 1 9 9 PRO HG3 H 1 2.060 0.005 . 1 . . . . . . . . 6721 1 86 . 1 1 9 9 PRO HD2 H 1 3.935 0.003 . 1 . . . . . . . . 6721 1 87 . 1 1 9 9 PRO HD3 H 1 3.838 0.000 . 1 . . . . . . . . 6721 1 88 . 1 1 9 9 PRO CA C 13 65.817 0.022 . 1 . . . . . . . . 6721 1 89 . 1 1 9 9 PRO CB C 13 32.011 0.049 . 1 . . . . . . . . 6721 1 90 . 1 1 9 9 PRO CG C 13 28.145 0.028 . 1 . . . . . . . . 6721 1 91 . 1 1 9 9 PRO CD C 13 51.323 0.006 . 1 . . . . . . . . 6721 1 92 . 1 1 10 10 ASP H H 1 7.955 0.002 . 1 . . . . . . . . 6721 1 93 . 1 1 10 10 ASP HA H 1 4.707 0.002 . 1 . . . . . . . . 6721 1 94 . 1 1 10 10 ASP HB2 H 1 2.806 0.002 . 1 . . . . . . . . 6721 1 95 . 1 1 10 10 ASP HB3 H 1 3.071 0.002 . 1 . . . . . . . . 6721 1 96 . 1 1 10 10 ASP CA C 13 53.198 0.003 . 1 . . . . . . . . 6721 1 97 . 1 1 10 10 ASP CB C 13 39.571 0.021 . 1 . . . . . . . . 6721 1 98 . 1 1 10 10 ASP N N 15 112.832 0.006 . 1 . . . . . . . . 6721 1 99 . 1 1 11 11 GLY H H 1 8.402 0.001 . 1 . . . . . . . . 6721 1 100 . 1 1 11 11 GLY HA2 H 1 4.373 0.001 . 1 . . . . . . . . 6721 1 101 . 1 1 11 11 GLY HA3 H 1 3.705 0.001 . 1 . . . . . . . . 6721 1 102 . 1 1 11 11 GLY CA C 13 45.686 0.006 . 1 . . . . . . . . 6721 1 103 . 1 1 11 11 GLY N N 15 108.549 0.004 . 1 . . . . . . . . 6721 1 104 . 1 1 12 12 ARG H H 1 7.830 0.001 . 1 . . . . . . . . 6721 1 105 . 1 1 12 12 ARG HA H 1 4.557 0.003 . 1 . . . . . . . . 6721 1 106 . 1 1 12 12 ARG HB2 H 1 2.063 0.002 . 1 . . . . . . . . 6721 1 107 . 1 1 12 12 ARG HB3 H 1 2.063 0.002 . 1 . . . . . . . . 6721 1 108 . 1 1 12 12 ARG HG2 H 1 1.689 0.003 . 1 . . . . . . . . 6721 1 109 . 1 1 12 12 ARG HG3 H 1 1.689 0.003 . 1 . . . . . . . . 6721 1 110 . 1 1 12 12 ARG HD2 H 1 2.925 0.001 . 1 . . . . . . . . 6721 1 111 . 1 1 12 12 ARG HD3 H 1 2.925 0.001 . 1 . . . . . . . . 6721 1 112 . 1 1 12 12 ARG CA C 13 56.653 0.032 . 1 . . . . . . . . 6721 1 113 . 1 1 12 12 ARG CB C 13 32.303 0.030 . 1 . . . . . . . . 6721 1 114 . 1 1 12 12 ARG CG C 13 27.663 0.011 . 1 . . . . . . . . 6721 1 115 . 1 1 12 12 ARG CD C 13 43.725 0.006 . 1 . . . . . . . . 6721 1 116 . 1 1 12 12 ARG N N 15 121.284 0.009 . 1 . . . . . . . . 6721 1 117 . 1 1 13 13 THR H H 1 8.811 0.002 . 1 . . . . . . . . 6721 1 118 . 1 1 13 13 THR HA H 1 4.904 0.004 . 1 . . . . . . . . 6721 1 119 . 1 1 13 13 THR HB H 1 4.037 0.003 . 1 . . . . . . . . 6721 1 120 . 1 1 13 13 THR HG21 H 1 0.946 0.002 . 1 . . . . . . . . 6721 1 121 . 1 1 13 13 THR HG22 H 1 0.946 0.002 . 1 . . . . . . . . 6721 1 122 . 1 1 13 13 THR HG23 H 1 0.946 0.002 . 1 . . . . . . . . 6721 1 123 . 1 1 13 13 THR CA C 13 63.211 0.008 . 1 . . . . . . . . 6721 1 124 . 1 1 13 13 THR CB C 13 70.442 0.005 . 1 . . . . . . . . 6721 1 125 . 1 1 13 13 THR CG2 C 13 22.186 0.003 . 1 . . . . . . . . 6721 1 126 . 1 1 13 13 THR N N 15 120.780 0.006 . 1 . . . . . . . . 6721 1 127 . 1 1 14 14 TYR H H 1 8.709 0.001 . 1 . . . . . . . . 6721 1 128 . 1 1 14 14 TYR HA H 1 4.863 0.002 . 1 . . . . . . . . 6721 1 129 . 1 1 14 14 TYR HB2 H 1 2.414 0.002 . 1 . . . . . . . . 6721 1 130 . 1 1 14 14 TYR HB3 H 1 2.414 0.002 . 1 . . . . . . . . 6721 1 131 . 1 1 14 14 TYR HD1 H 1 6.805 0.002 . 1 . . . . . . . . 6721 1 132 . 1 1 14 14 TYR HD2 H 1 6.805 0.002 . 1 . . . . . . . . 6721 1 133 . 1 1 14 14 TYR HE1 H 1 6.450 0.002 . 1 . . . . . . . . 6721 1 134 . 1 1 14 14 TYR HE2 H 1 6.450 0.002 . 1 . . . . . . . . 6721 1 135 . 1 1 14 14 TYR CA C 13 55.765 0.013 . 1 . . . . . . . . 6721 1 136 . 1 1 14 14 TYR CB C 13 39.901 0.018 . 1 . . . . . . . . 6721 1 137 . 1 1 14 14 TYR CD1 C 13 133.961 0.000 . 1 . . . . . . . . 6721 1 138 . 1 1 14 14 TYR CE1 C 13 117.718 0.016 . 1 . . . . . . . . 6721 1 139 . 1 1 14 14 TYR N N 15 122.658 0.016 . 1 . . . . . . . . 6721 1 140 . 1 1 15 15 TYR H H 1 9.002 0.001 . 1 . . . . . . . . 6721 1 141 . 1 1 15 15 TYR HA H 1 5.309 0.003 . 1 . . . . . . . . 6721 1 142 . 1 1 15 15 TYR HB2 H 1 2.895 0.002 . 1 . . . . . . . . 6721 1 143 . 1 1 15 15 TYR HB3 H 1 2.756 0.003 . 1 . . . . . . . . 6721 1 144 . 1 1 15 15 TYR HD1 H 1 6.873 0.003 . 1 . . . . . . . . 6721 1 145 . 1 1 15 15 TYR HD2 H 1 6.873 0.003 . 1 . . . . . . . . 6721 1 146 . 1 1 15 15 TYR HE1 H 1 6.713 0.001 . 1 . . . . . . . . 6721 1 147 . 1 1 15 15 TYR HE2 H 1 6.713 0.001 . 1 . . . . . . . . 6721 1 148 . 1 1 15 15 TYR CA C 13 56.896 0.004 . 1 . . . . . . . . 6721 1 149 . 1 1 15 15 TYR CB C 13 41.118 0.019 . 1 . . . . . . . . 6721 1 150 . 1 1 15 15 TYR CD1 C 13 133.693 0.000 . 1 . . . . . . . . 6721 1 151 . 1 1 15 15 TYR CE1 C 13 117.710 0.007 . 1 . . . . . . . . 6721 1 152 . 1 1 15 15 TYR N N 15 118.849 0.008 . 1 . . . . . . . . 6721 1 153 . 1 1 16 16 TYR H H 1 9.376 0.002 . 1 . . . . . . . . 6721 1 154 . 1 1 16 16 TYR HA H 1 5.591 0.002 . 1 . . . . . . . . 6721 1 155 . 1 1 16 16 TYR HB2 H 1 2.738 0.001 . 1 . . . . . . . . 6721 1 156 . 1 1 16 16 TYR HB3 H 1 2.738 0.001 . 1 . . . . . . . . 6721 1 157 . 1 1 16 16 TYR HD1 H 1 6.990 0.002 . 1 . . . . . . . . 6721 1 158 . 1 1 16 16 TYR HD2 H 1 6.990 0.002 . 1 . . . . . . . . 6721 1 159 . 1 1 16 16 TYR HE1 H 1 6.658 0.002 . 1 . . . . . . . . 6721 1 160 . 1 1 16 16 TYR HE2 H 1 6.658 0.002 . 1 . . . . . . . . 6721 1 161 . 1 1 16 16 TYR CA C 13 56.482 0.009 . 1 . . . . . . . . 6721 1 162 . 1 1 16 16 TYR CB C 13 42.913 0.015 . 1 . . . . . . . . 6721 1 163 . 1 1 16 16 TYR CD1 C 13 133.462 0.000 . 1 . . . . . . . . 6721 1 164 . 1 1 16 16 TYR CE1 C 13 117.927 0.033 . 1 . . . . . . . . 6721 1 165 . 1 1 16 16 TYR N N 15 123.764 0.002 . 1 . . . . . . . . 6721 1 166 . 1 1 17 17 ASN H H 1 8.268 0.001 . 1 . . . . . . . . 6721 1 167 . 1 1 17 17 ASN HA H 1 4.564 0.003 . 1 . . . . . . . . 6721 1 168 . 1 1 17 17 ASN HB2 H 1 2.373 0.001 . 1 . . . . . . . . 6721 1 169 . 1 1 17 17 ASN HB3 H 1 0.249 0.003 . 1 . . . . . . . . 6721 1 170 . 1 1 17 17 ASN CA C 13 51.662 0.020 . 1 . . . . . . . . 6721 1 171 . 1 1 17 17 ASN CB C 13 38.388 0.038 . 1 . . . . . . . . 6721 1 172 . 1 1 17 17 ASN N N 15 129.913 0.003 . 1 . . . . . . . . 6721 1 173 . 1 1 17 17 ASN ND2 N 15 112.091 0.000 . 1 . . . . . . . . 6721 1 174 . 1 1 17 17 ASN HD21 H 1 6.837 0.002 . 1 . . . . . . . . 6721 1 175 . 1 1 17 17 ASN HD22 H 1 6.837 0.002 . 1 . . . . . . . . 6721 1 176 . 1 1 18 18 THR H H 1 8.381 0.001 . 1 . . . . . . . . 6721 1 177 . 1 1 18 18 THR HA H 1 3.815 0.001 . 1 . . . . . . . . 6721 1 178 . 1 1 18 18 THR HB H 1 4.362 0.002 . 1 . . . . . . . . 6721 1 179 . 1 1 18 18 THR HG21 H 1 1.437 0.002 . 1 . . . . . . . . 6721 1 180 . 1 1 18 18 THR HG22 H 1 1.437 0.002 . 1 . . . . . . . . 6721 1 181 . 1 1 18 18 THR HG23 H 1 1.437 0.002 . 1 . . . . . . . . 6721 1 182 . 1 1 18 18 THR CA C 13 64.310 0.059 . 1 . . . . . . . . 6721 1 183 . 1 1 18 18 THR CB C 13 68.930 0.005 . 1 . . . . . . . . 6721 1 184 . 1 1 18 18 THR CG2 C 13 22.508 0.008 . 1 . . . . . . . . 6721 1 185 . 1 1 18 18 THR N N 15 116.753 0.001 . 1 . . . . . . . . 6721 1 186 . 1 1 19 19 GLU H H 1 8.216 0.000 . 1 . . . . . . . . 6721 1 187 . 1 1 19 19 GLU HA H 1 4.355 0.000 . 1 . . . . . . . . 6721 1 188 . 1 1 19 19 GLU HB2 H 1 2.108 0.002 . 1 . . . . . . . . 6721 1 189 . 1 1 19 19 GLU HB3 H 1 2.108 0.002 . 1 . . . . . . . . 6721 1 190 . 1 1 19 19 GLU HG2 H 1 2.371 0.000 . 1 . . . . . . . . 6721 1 191 . 1 1 19 19 GLU HG3 H 1 2.371 0.000 . 1 . . . . . . . . 6721 1 192 . 1 1 19 19 GLU CA C 13 57.861 0.007 . 1 . . . . . . . . 6721 1 193 . 1 1 19 19 GLU CB C 13 29.263 0.009 . 1 . . . . . . . . 6721 1 194 . 1 1 19 19 GLU N N 15 120.305 0.000 . 1 . . . . . . . . 6721 1 195 . 1 1 20 20 THR H H 1 7.674 0.000 . 1 . . . . . . . . 6721 1 196 . 1 1 20 20 THR HA H 1 4.195 0.004 . 1 . . . . . . . . 6721 1 197 . 1 1 20 20 THR HB H 1 4.285 0.005 . 1 . . . . . . . . 6721 1 198 . 1 1 20 20 THR HG21 H 1 1.035 0.002 . 1 . . . . . . . . 6721 1 199 . 1 1 20 20 THR HG22 H 1 1.035 0.002 . 1 . . . . . . . . 6721 1 200 . 1 1 20 20 THR HG23 H 1 1.035 0.002 . 1 . . . . . . . . 6721 1 201 . 1 1 20 20 THR CA C 13 61.765 0.007 . 1 . . . . . . . . 6721 1 202 . 1 1 20 20 THR CB C 13 69.989 0.012 . 1 . . . . . . . . 6721 1 203 . 1 1 20 20 THR CG2 C 13 21.346 0.003 . 1 . . . . . . . . 6721 1 204 . 1 1 20 20 THR N N 15 108.816 0.003 . 1 . . . . . . . . 6721 1 205 . 1 1 21 21 LYS H H 1 8.042 0.001 . 1 . . . . . . . . 6721 1 206 . 1 1 21 21 LYS HA H 1 3.700 0.003 . 1 . . . . . . . . 6721 1 207 . 1 1 21 21 LYS HB2 H 1 2.112 0.005 . 1 . . . . . . . . 6721 1 208 . 1 1 21 21 LYS HB3 H 1 2.112 0.005 . 1 . . . . . . . . 6721 1 209 . 1 1 21 21 LYS HG2 H 1 1.280 0.005 . 1 . . . . . . . . 6721 1 210 . 1 1 21 21 LYS HG3 H 1 1.280 0.005 . 1 . . . . . . . . 6721 1 211 . 1 1 21 21 LYS HD2 H 1 1.672 0.005 . 1 . . . . . . . . 6721 1 212 . 1 1 21 21 LYS HD3 H 1 1.672 0.005 . 1 . . . . . . . . 6721 1 213 . 1 1 21 21 LYS HE2 H 1 3.023 0.001 . 1 . . . . . . . . 6721 1 214 . 1 1 21 21 LYS HE3 H 1 3.023 0.001 . 1 . . . . . . . . 6721 1 215 . 1 1 21 21 LYS CA C 13 57.594 0.009 . 1 . . . . . . . . 6721 1 216 . 1 1 21 21 LYS CB C 13 29.039 0.024 . 1 . . . . . . . . 6721 1 217 . 1 1 21 21 LYS CG C 13 25.378 0.013 . 1 . . . . . . . . 6721 1 218 . 1 1 21 21 LYS CD C 13 29.364 0.015 . 1 . . . . . . . . 6721 1 219 . 1 1 21 21 LYS CE C 13 42.575 0.016 . 1 . . . . . . . . 6721 1 220 . 1 1 21 21 LYS N N 15 116.858 0.018 . 1 . . . . . . . . 6721 1 221 . 1 1 22 22 GLN H H 1 7.155 0.001 . 1 . . . . . . . . 6721 1 222 . 1 1 22 22 GLN HA H 1 4.475 0.003 . 1 . . . . . . . . 6721 1 223 . 1 1 22 22 GLN HB2 H 1 2.134 0.003 . 1 . . . . . . . . 6721 1 224 . 1 1 22 22 GLN HB3 H 1 1.776 0.002 . 1 . . . . . . . . 6721 1 225 . 1 1 22 22 GLN HG2 H 1 2.384 0.004 . 1 . . . . . . . . 6721 1 226 . 1 1 22 22 GLN HG3 H 1 2.384 0.004 . 1 . . . . . . . . 6721 1 227 . 1 1 22 22 GLN HE21 H 1 7.035 0.007 . 1 . . . . . . . . 6721 1 228 . 1 1 22 22 GLN HE22 H 1 7.638 0.003 . 1 . . . . . . . . 6721 1 229 . 1 1 22 22 GLN CA C 13 55.465 0.025 . 1 . . . . . . . . 6721 1 230 . 1 1 22 22 GLN CB C 13 31.362 0.028 . 1 . . . . . . . . 6721 1 231 . 1 1 22 22 GLN CG C 13 34.160 0.008 . 1 . . . . . . . . 6721 1 232 . 1 1 22 22 GLN N N 15 117.974 0.002 . 1 . . . . . . . . 6721 1 233 . 1 1 22 22 GLN NE2 N 15 113.045 0.007 . 1 . . . . . . . . 6721 1 234 . 1 1 23 23 SER H H 1 8.585 0.000 . 1 . . . . . . . . 6721 1 235 . 1 1 23 23 SER HA H 1 6.021 0.001 . 1 . . . . . . . . 6721 1 236 . 1 1 23 23 SER HB2 H 1 3.737 0.001 . 1 . . . . . . . . 6721 1 237 . 1 1 23 23 SER HB3 H 1 3.737 0.001 . 1 . . . . . . . . 6721 1 238 . 1 1 23 23 SER CA C 13 57.351 0.012 . 1 . . . . . . . . 6721 1 239 . 1 1 23 23 SER CB C 13 66.228 0.008 . 1 . . . . . . . . 6721 1 240 . 1 1 23 23 SER N N 15 116.385 0.002 . 1 . . . . . . . . 6721 1 241 . 1 1 24 24 THR H H 1 9.250 0.005 . 1 . . . . . . . . 6721 1 242 . 1 1 24 24 THR HA H 1 4.813 0.004 . 1 . . . . . . . . 6721 1 243 . 1 1 24 24 THR HB H 1 4.291 0.002 . 1 . . . . . . . . 6721 1 244 . 1 1 24 24 THR HG21 H 1 1.118 0.002 . 1 . . . . . . . . 6721 1 245 . 1 1 24 24 THR HG22 H 1 1.118 0.002 . 1 . . . . . . . . 6721 1 246 . 1 1 24 24 THR HG23 H 1 1.118 0.002 . 1 . . . . . . . . 6721 1 247 . 1 1 24 24 THR CA C 13 60.059 0.011 . 1 . . . . . . . . 6721 1 248 . 1 1 24 24 THR CB C 13 70.155 0.046 . 1 . . . . . . . . 6721 1 249 . 1 1 24 24 THR CG2 C 13 20.605 0.019 . 1 . . . . . . . . 6721 1 250 . 1 1 24 24 THR N N 15 117.266 0.018 . 1 . . . . . . . . 6721 1 251 . 1 1 25 25 TRP H H 1 8.505 0.002 . 1 . . . . . . . . 6721 1 252 . 1 1 25 25 TRP HA H 1 5.078 0.002 . 1 . . . . . . . . 6721 1 253 . 1 1 25 25 TRP HB2 H 1 3.693 0.003 . 1 . . . . . . . . 6721 1 254 . 1 1 25 25 TRP HB3 H 1 3.203 0.003 . 1 . . . . . . . . 6721 1 255 . 1 1 25 25 TRP HD1 H 1 7.412 0.000 . 1 . . . . . . . . 6721 1 256 . 1 1 25 25 TRP HE1 H 1 10.140 0.001 . 1 . . . . . . . . 6721 1 257 . 1 1 25 25 TRP HE3 H 1 7.997 0.003 . 1 . . . . . . . . 6721 1 258 . 1 1 25 25 TRP HZ2 H 1 7.372 0.001 . 1 . . . . . . . . 6721 1 259 . 1 1 25 25 TRP HZ3 H 1 7.018 0.002 . 1 . . . . . . . . 6721 1 260 . 1 1 25 25 TRP HH2 H 1 7.146 0.002 . 1 . . . . . . . . 6721 1 261 . 1 1 25 25 TRP CA C 13 58.175 0.016 . 1 . . . . . . . . 6721 1 262 . 1 1 25 25 TRP CB C 13 30.378 0.029 . 1 . . . . . . . . 6721 1 263 . 1 1 25 25 TRP CD1 C 13 127.905 0.054 . 1 . . . . . . . . 6721 1 264 . 1 1 25 25 TRP CE3 C 13 121.800 0.028 . 1 . . . . . . . . 6721 1 265 . 1 1 25 25 TRP CZ2 C 13 114.706 0.001 . 1 . . . . . . . . 6721 1 266 . 1 1 25 25 TRP CZ3 C 13 122.195 0.055 . 1 . . . . . . . . 6721 1 267 . 1 1 25 25 TRP CH2 C 13 124.616 0.011 . 1 . . . . . . . . 6721 1 268 . 1 1 25 25 TRP N N 15 124.840 0.002 . 1 . . . . . . . . 6721 1 269 . 1 1 25 25 TRP NE1 N 15 128.975 0.000 . 1 . . . . . . . . 6721 1 270 . 1 1 26 26 GLU H H 1 8.136 0.001 . 1 . . . . . . . . 6721 1 271 . 1 1 26 26 GLU HA H 1 4.545 0.003 . 1 . . . . . . . . 6721 1 272 . 1 1 26 26 GLU HB2 H 1 1.963 0.002 . 1 . . . . . . . . 6721 1 273 . 1 1 26 26 GLU HB3 H 1 1.848 0.001 . 1 . . . . . . . . 6721 1 274 . 1 1 26 26 GLU HG2 H 1 2.376 0.003 . 1 . . . . . . . . 6721 1 275 . 1 1 26 26 GLU HG3 H 1 2.376 0.003 . 1 . . . . . . . . 6721 1 276 . 1 1 26 26 GLU CA C 13 54.775 0.015 . 1 . . . . . . . . 6721 1 277 . 1 1 26 26 GLU CB C 13 29.996 0.021 . 1 . . . . . . . . 6721 1 278 . 1 1 26 26 GLU CG C 13 33.362 0.010 . 1 . . . . . . . . 6721 1 279 . 1 1 26 26 GLU N N 15 120.081 0.003 . 1 . . . . . . . . 6721 1 280 . 1 1 27 27 LYS HA H 1 3.125 0.005 . 1 . . . . . . . . 6721 1 281 . 1 1 27 27 LYS HB2 H 1 1.463 0.006 . 1 . . . . . . . . 6721 1 282 . 1 1 27 27 LYS HB3 H 1 1.382 0.005 . 1 . . . . . . . . 6721 1 283 . 1 1 27 27 LYS HG2 H 1 1.120 0.002 . 1 . . . . . . . . 6721 1 284 . 1 1 27 27 LYS HG3 H 1 0.928 0.005 . 1 . . . . . . . . 6721 1 285 . 1 1 27 27 LYS HD2 H 1 1.547 0.000 . 1 . . . . . . . . 6721 1 286 . 1 1 27 27 LYS HD3 H 1 1.547 0.000 . 1 . . . . . . . . 6721 1 287 . 1 1 27 27 LYS CA C 13 54.752 0.008 . 1 . . . . . . . . 6721 1 288 . 1 1 27 27 LYS CB C 13 32.632 0.028 . 1 . . . . . . . . 6721 1 289 . 1 1 27 27 LYS CG C 13 24.261 0.024 . 1 . . . . . . . . 6721 1 290 . 1 1 27 27 LYS CD C 13 29.514 0.045 . 1 . . . . . . . . 6721 1 291 . 1 1 28 28 PRO HA H 1 4.037 0.002 . 1 . . . . . . . . 6721 1 292 . 1 1 28 28 PRO HB2 H 1 1.322 0.002 . 1 . . . . . . . . 6721 1 293 . 1 1 28 28 PRO HB3 H 1 1.241 0.006 . 1 . . . . . . . . 6721 1 294 . 1 1 28 28 PRO HG2 H 1 0.805 0.001 . 1 . . . . . . . . 6721 1 295 . 1 1 28 28 PRO HG3 H 1 0.497 0.002 . 1 . . . . . . . . 6721 1 296 . 1 1 28 28 PRO HD2 H 1 2.666 0.006 . 1 . . . . . . . . 6721 1 297 . 1 1 28 28 PRO HD3 H 1 2.405 0.003 . 1 . . . . . . . . 6721 1 298 . 1 1 28 28 PRO CA C 13 62.674 0.011 . 1 . . . . . . . . 6721 1 299 . 1 1 28 28 PRO CB C 13 32.024 0.050 . 1 . . . . . . . . 6721 1 300 . 1 1 28 28 PRO CG C 13 26.224 0.007 . 1 . . . . . . . . 6721 1 301 . 1 1 28 28 PRO CD C 13 50.524 0.011 . 1 . . . . . . . . 6721 1 302 . 1 1 29 29 ASP H H 1 8.331 0.001 . 1 . . . . . . . . 6721 1 303 . 1 1 29 29 ASP HA H 1 4.623 0.003 . 1 . . . . . . . . 6721 1 304 . 1 1 29 29 ASP HB2 H 1 2.786 0.000 . 1 . . . . . . . . 6721 1 305 . 1 1 29 29 ASP HB3 H 1 2.832 0.000 . 1 . . . . . . . . 6721 1 306 . 1 1 29 29 ASP CA C 13 53.144 0.016 . 1 . . . . . . . . 6721 1 307 . 1 1 29 29 ASP CB C 13 38.846 0.021 . 1 . . . . . . . . 6721 1 308 . 1 1 29 29 ASP N N 15 119.563 0.010 . 1 . . . . . . . . 6721 1 309 . 1 1 30 30 ASP H H 1 7.952 0.001 . 1 . . . . . . . . 6721 1 310 . 1 1 30 30 ASP HA H 1 4.578 0.002 . 1 . . . . . . . . 6721 1 311 . 1 1 30 30 ASP HB2 H 1 2.871 0.003 . 1 . . . . . . . . 6721 1 312 . 1 1 30 30 ASP HB3 H 1 2.871 0.003 . 1 . . . . . . . . 6721 1 313 . 1 1 30 30 ASP CA C 13 53.123 0.000 . 1 . . . . . . . . 6721 1 314 . 1 1 30 30 ASP CB C 13 39.969 0.018 . 1 . . . . . . . . 6721 1 315 . 1 1 30 30 ASP N N 15 122.800 0.009 . 1 . . . . . . . . 6721 1 stop_ save_