data_6459 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6459 _Entry.Title ; Chemical Shift Assignment for Itch E3 WW3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-01-14 _Entry.Accession_date 2005-01-14 _Entry.Last_release_date 2005-09-22 _Entry.Original_release_date 2005-09-22 _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 Alison Shaw . Z. . 6459 2 Pau Martin-Malpartida . . . 6459 3 Begonya Morales . . . 6459 4 Francesc Yraola . . . 6459 5 Miriam Royo . . . 6459 6 Maria Macias . J. . 6459 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6459 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 6459 '15N chemical shifts' 42 6459 '1H chemical shifts' 386 6459 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 . . 2005-09-22 2005-01-14 original author . 6459 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1YIU 'BMRB Entry Tracking System' 6459 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6459 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15971201 _Citation.Full_citation . _Citation.Title ; Phosphorylation of either Ser16 or Thr30 does not disrupt the structure of the Itch E3 ubiquitin ligase third WW domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 3 _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 558 _Citation.Page_last 560 _Citation.Year 2005 _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 Alison Shaw . Z. . 6459 1 2 Pau Martin-Malpartida . . . 6459 1 3 Begonya Morales . . . 6459 1 4 Francesc Yraola . . . 6459 1 5 Miriam Royo . . . 6459 1 6 Maria Macias . J. . 6459 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_WW3 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_WW3 _Assembly.Entry_ID 6459 _Assembly.ID 1 _Assembly.Name 'Itch WW3 domain' _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 'all free' _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 protein 6459 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 'WW 3 domain' 1 $WW3 . . . native . . . . . 6459 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Itch WW3 domain' abbreviation 6459 1 'Itch WW3 domain' system 6459 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Ubiquitin ligase' 6459 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WW3 _Entity.Sf_category entity _Entity.Sf_framecode WW3 _Entity.Entry_ID 6459 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'WW 3 domain' _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 ; GAMGPLPPGWEKRTDSNGRV YFVNHNTRITQWEDPRS ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 15153 . WW3 . . . . . 100.00 37 100.00 100.00 1.50e-18 . . . . 6459 1 2 no BMRB 15159 . PhosphoI3 . . . . . 100.00 37 97.30 97.30 9.22e-18 . . . . 6459 1 3 no PDB 1YIU . "Itch E3 Ubiquitin Ligase Ww3 Domain" . . . . . 100.00 37 100.00 100.00 1.50e-18 . . . . 6459 1 4 no PDB 2JO9 . "Mouse Itch 3rd Ww Domain Complex With The Epstein-Barr Virus Latent Membrane Protein 2a Derived Peptide Eeppppyed" . . . . . 100.00 37 100.00 100.00 1.50e-18 . . . . 6459 1 5 no PDB 2JOC . "Mouse Itch 3rd Domain Phosphorylated In T30" . . . . . 100.00 37 97.30 97.30 9.22e-18 . . . . 6459 1 6 no PDB 4ROF . "Crystal Structure Of Ww3 Domain Of Itch In Complex With Txnip Peptide" . . . . . 94.59 47 97.14 100.00 9.52e-17 . . . . 6459 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'WW 3 domain' abbreviation 6459 1 'WW 3 domain' common 6459 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 6459 1 2 . ALA . 6459 1 3 . MET . 6459 1 4 . GLY . 6459 1 5 . PRO . 6459 1 6 . LEU . 6459 1 7 . PRO . 6459 1 8 . PRO . 6459 1 9 . GLY . 6459 1 10 . TRP . 6459 1 11 . GLU . 6459 1 12 . LYS . 6459 1 13 . ARG . 6459 1 14 . THR . 6459 1 15 . ASP . 6459 1 16 . SER . 6459 1 17 . ASN . 6459 1 18 . GLY . 6459 1 19 . ARG . 6459 1 20 . VAL . 6459 1 21 . TYR . 6459 1 22 . PHE . 6459 1 23 . VAL . 6459 1 24 . ASN . 6459 1 25 . HIS . 6459 1 26 . ASN . 6459 1 27 . THR . 6459 1 28 . ARG . 6459 1 29 . ILE . 6459 1 30 . THR . 6459 1 31 . GLN . 6459 1 32 . TRP . 6459 1 33 . GLU . 6459 1 34 . ASP . 6459 1 35 . PRO . 6459 1 36 . ARG . 6459 1 37 . SER . 6459 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 6459 1 . ALA 2 2 6459 1 . MET 3 3 6459 1 . GLY 4 4 6459 1 . PRO 5 5 6459 1 . LEU 6 6 6459 1 . PRO 7 7 6459 1 . PRO 8 8 6459 1 . GLY 9 9 6459 1 . TRP 10 10 6459 1 . GLU 11 11 6459 1 . LYS 12 12 6459 1 . ARG 13 13 6459 1 . THR 14 14 6459 1 . ASP 15 15 6459 1 . SER 16 16 6459 1 . ASN 17 17 6459 1 . GLY 18 18 6459 1 . ARG 19 19 6459 1 . VAL 20 20 6459 1 . TYR 21 21 6459 1 . PHE 22 22 6459 1 . VAL 23 23 6459 1 . ASN 24 24 6459 1 . HIS 25 25 6459 1 . ASN 26 26 6459 1 . THR 27 27 6459 1 . ARG 28 28 6459 1 . ILE 29 29 6459 1 . THR 30 30 6459 1 . GLN 31 31 6459 1 . TRP 32 32 6459 1 . GLU 33 33 6459 1 . ASP 34 34 6459 1 . PRO 35 35 6459 1 . ARG 36 36 6459 1 . SER 37 37 6459 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 6459 _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 $WW3 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6459 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 6459 _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 $WW3 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6459 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled _Sample.Sf_category sample _Sample.Sf_framecode unlabeled _Sample.Entry_ID 6459 _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 'WW 3 domain' . . . 1 $WW3 . . 1 . . mM . . . . 6459 1 2 NaCl . . . . . . . 100 . . mM . . . . 6459 1 3 Na2HPO4 . . . . . . . 50 . . mM . . . . 6459 1 stop_ save_ save_15N_labeled _Sample.Sf_category sample _Sample.Sf_framecode 15N_labeled _Sample.Entry_ID 6459 _Sample.ID 2 _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 'WW 3 domain' [U-15N] . . 1 $WW3 . . 1 . . mM . . . . 6459 2 2 NaCl . . . . . . . 100 . . mM . . . . 6459 2 3 Na2HPO4 . . . . . . . 50 . . mM . . . . 6459 2 stop_ save_ save_13C_15N_labeled _Sample.Sf_category sample _Sample.Sf_framecode 13C_15N_labeled _Sample.Entry_ID 6459 _Sample.ID 3 _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 'WW 3 domain' '[U-13C; U-15N]' . . 1 $WW3 . . 1 . . mM . . . . 6459 3 2 NaCl . . . . . . . 100 . . mM . . . . 6459 3 3 Na2HPO4 . . . . . . . 50 . . mM . . . . 6459 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6459 _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 6.0 0.1 pH 6459 1 temperature 285 0.1 K 6459 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6459 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruenger AT' . . 6459 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 6459 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 6459 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 6459 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID acquisition 6459 2 stop_ save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 6459 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels, C.' . . 6459 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6459 3 stop_ save_ save_nmrpipe _Software.Sf_category software _Software.Sf_framecode nmrpipe _Software.Entry_ID 6459 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 6459 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6459 4 stop_ save_ save_aria _Software.Sf_category software _Software.Sf_framecode aria _Software.Entry_ID 6459 _Software.ID 5 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nilges, M.' . . 6459 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6459 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz _NMR_spectrometer.Entry_ID 6459 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_800MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz _NMR_spectrometer.Entry_ID 6459 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6459 _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 600MHz Bruker DRX . 600 . . . 6459 1 2 800MHz Bruker DRX . 800 . . . 6459 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 6459 _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 1H15N-HSQC . . . . . . . . . . . 2 $15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 2 CBCA(CO)NH . . . . . . . . . . . 3 $13C_15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 3 CBCANH . . . . . . . . . . . 3 $13C_15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 4 15N_edited_TOCSY . . . . . . . . . . . 2 $15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 5 15N_edited_NOESY . . . . . . . . . . . 2 $15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 6 13C_edited_NOESY . . . . . . . . . . . 3 $13C_15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 7 13C_edited_TOCSY . . . . . . . . . . . 3 $13C_15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 8 (H)CC(CO)NH . . . . . . . . . . . 3 $13C_15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 9 H(CC)(CO)NH . . . . . . . . . . . 3 $13C_15N_labeled . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6459 1 stop_ save_ save_1H15N-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N-HSQC _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N-HSQC _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_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCA(CO)NH _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCA(CO)NH _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_CBCANH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCANH _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCANH _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_15N_edited_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N_edited_TOCSY _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 15N_edited_TOCSY _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_15N_edited_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N_edited_NOESY _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 15N_edited_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_13C_edited_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C_edited_NOESY _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 13C_edited_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_13C_edited_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C_edited_TOCSY _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 13C_edited_TOCSY _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_(H)CC(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode (H)CC(CO)NH _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name (H)CC(CO)NH _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_H(CC)(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode H(CC)(CO)NH _NMR_spec_expt.Entry_ID 6459 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name H(CC)(CO)NH _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6459 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6459 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6459 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6459 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_Carbon _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Carbon _Assigned_chem_shift_list.Entry_ID 6459 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 6 13C_edited_NOESY . . . 6459 1 . . 3 $13C_15N_labeled . 6459 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 GLY CA C 13 40.956 0.000 . 1 . . . . . . . . 6459 1 2 . 1 1 1 1 GLY HA2 H 1 3.604 0.002 . 2 . . . . . . . . 6459 1 3 . 1 1 2 2 ALA CA C 13 50.369 0.000 . 1 . . . . . . . . 6459 1 4 . 1 1 2 2 ALA HA H 1 4.083 0.000 . 1 . . . . . . . . 6459 1 5 . 1 1 2 2 ALA HB1 H 1 1.098 0.000 . 1 . . . . . . . . 6459 1 6 . 1 1 2 2 ALA HB2 H 1 1.098 0.000 . 1 . . . . . . . . 6459 1 7 . 1 1 2 2 ALA HB3 H 1 1.098 0.000 . 1 . . . . . . . . 6459 1 8 . 1 1 2 2 ALA CB C 13 16.773 0.000 . 1 . . . . . . . . 6459 1 9 . 1 1 3 3 MET CA C 13 52.827 0.000 . 1 . . . . . . . . 6459 1 10 . 1 1 3 3 MET HA H 1 4.374 0.001 . 1 . . . . . . . . 6459 1 11 . 1 1 3 3 MET CB C 13 31.800 0.000 . 1 . . . . . . . . 6459 1 12 . 1 1 3 3 MET HB2 H 1 1.859 0.000 . 1 . . . . . . . . 6459 1 13 . 1 1 3 3 MET HB3 H 1 1.759 0.000 . 1 . . . . . . . . 6459 1 14 . 1 1 3 3 MET CG C 13 29.900 0.000 . 1 . . . . . . . . 6459 1 15 . 1 1 3 3 MET HG2 H 1 2.391 0.000 . 1 . . . . . . . . 6459 1 16 . 1 1 3 3 MET HG3 H 1 2.310 0.000 . 1 . . . . . . . . 6459 1 17 . 1 1 4 4 GLY CA C 13 42.556 0.000 . 1 . . . . . . . . 6459 1 18 . 1 1 4 4 GLY HA2 H 1 3.889 0.003 . 2 . . . . . . . . 6459 1 19 . 1 1 5 5 PRO CD C 13 47.511 0.000 . 1 . . . . . . . . 6459 1 20 . 1 1 5 5 PRO CA C 13 60.221 0.000 . 1 . . . . . . . . 6459 1 21 . 1 1 5 5 PRO HA H 1 4.284 0.000 . 1 . . . . . . . . 6459 1 22 . 1 1 5 5 PRO CB C 13 29.786 0.000 . 1 . . . . . . . . 6459 1 23 . 1 1 5 5 PRO HB2 H 1 2.084 0.000 . 1 . . . . . . . . 6459 1 24 . 1 1 5 5 PRO HB3 H 1 1.718 0.001 . 1 . . . . . . . . 6459 1 25 . 1 1 5 5 PRO CG C 13 24.686 0.000 . 1 . . . . . . . . 6459 1 26 . 1 1 5 5 PRO HG2 H 1 1.804 0.001 . 1 . . . . . . . . 6459 1 27 . 1 1 5 5 PRO HG3 H 1 1.745 0.000 . 1 . . . . . . . . 6459 1 28 . 1 1 5 5 PRO HD2 H 1 3.390 0.002 . 2 . . . . . . . . 6459 1 29 . 1 1 6 6 LEU CA C 13 51.915 0.000 . 1 . . . . . . . . 6459 1 30 . 1 1 6 6 LEU HA H 1 3.971 0.004 . 1 . . . . . . . . 6459 1 31 . 1 1 6 6 LEU CB C 13 39.253 0.000 . 1 . . . . . . . . 6459 1 32 . 1 1 6 6 LEU HB2 H 1 1.610 0.001 . 1 . . . . . . . . 6459 1 33 . 1 1 6 6 LEU HB3 H 1 1.232 0.003 . 1 . . . . . . . . 6459 1 34 . 1 1 6 6 LEU CG C 13 24.389 0.000 . 1 . . . . . . . . 6459 1 35 . 1 1 6 6 LEU HG H 1 0.863 0.000 . 1 . . . . . . . . 6459 1 36 . 1 1 6 6 LEU CD1 C 13 21.911 0.000 . 2 . . . . . . . . 6459 1 37 . 1 1 6 6 LEU HD11 H 1 0.607 0.000 . 2 . . . . . . . . 6459 1 38 . 1 1 6 6 LEU HD12 H 1 0.607 0.000 . 2 . . . . . . . . 6459 1 39 . 1 1 6 6 LEU HD13 H 1 0.607 0.000 . 2 . . . . . . . . 6459 1 40 . 1 1 7 7 PRO CD C 13 48.061 0.000 . 1 . . . . . . . . 6459 1 41 . 1 1 7 7 PRO CA C 13 59.897 0.000 . 1 . . . . . . . . 6459 1 42 . 1 1 7 7 PRO HA H 1 4.617 0.000 . 1 . . . . . . . . 6459 1 43 . 1 1 7 7 PRO CB C 13 27.692 0.000 . 1 . . . . . . . . 6459 1 44 . 1 1 7 7 PRO HB2 H 1 2.454 0.007 . 1 . . . . . . . . 6459 1 45 . 1 1 7 7 PRO HB3 H 1 1.866 0.000 . 1 . . . . . . . . 6459 1 46 . 1 1 7 7 PRO CG C 13 25.765 0.000 . 1 . . . . . . . . 6459 1 47 . 1 1 7 7 PRO HG2 H 1 1.748 0.000 . 1 . . . . . . . . 6459 1 48 . 1 1 7 7 PRO HG3 H 1 1.547 0.010 . 1 . . . . . . . . 6459 1 49 . 1 1 7 7 PRO HD2 H 1 3.355 0.014 . 1 . . . . . . . . 6459 1 50 . 1 1 7 7 PRO HD3 H 1 2.830 0.011 . 1 . . . . . . . . 6459 1 51 . 1 1 8 8 PRO CD C 13 49.162 0.000 . 1 . . . . . . . . 6459 1 52 . 1 1 8 8 PRO CA C 13 62.318 0.000 . 1 . . . . . . . . 6459 1 53 . 1 1 8 8 PRO HA H 1 4.167 0.004 . 1 . . . . . . . . 6459 1 54 . 1 1 8 8 PRO CB C 13 29.974 0.000 . 1 . . . . . . . . 6459 1 55 . 1 1 8 8 PRO HB2 H 1 2.164 0.012 . 1 . . . . . . . . 6459 1 56 . 1 1 8 8 PRO HB3 H 1 1.715 0.000 . 1 . . . . . . . . 6459 1 57 . 1 1 8 8 PRO CG C 13 25.765 0.000 . 1 . . . . . . . . 6459 1 58 . 1 1 8 8 PRO HG2 H 1 1.938 0.000 . 1 . . . . . . . . 6459 1 59 . 1 1 8 8 PRO HG3 H 1 1.856 0.000 . 1 . . . . . . . . 6459 1 60 . 1 1 8 8 PRO HD2 H 1 3.720 0.001 . 1 . . . . . . . . 6459 1 61 . 1 1 8 8 PRO HD3 H 1 3.432 0.000 . 1 . . . . . . . . 6459 1 62 . 1 1 9 9 GLY CA C 13 42.894 0.000 . 1 . . . . . . . . 6459 1 63 . 1 1 9 9 GLY HA2 H 1 3.973 0.000 . 1 . . . . . . . . 6459 1 64 . 1 1 9 9 GLY HA3 H 1 3.293 0.000 . 1 . . . . . . . . 6459 1 65 . 1 1 10 10 TRP CA C 13 55.109 0.000 . 1 . . . . . . . . 6459 1 66 . 1 1 10 10 TRP HA H 1 5.159 0.001 . 1 . . . . . . . . 6459 1 67 . 1 1 10 10 TRP CB C 13 29.887 0.000 . 1 . . . . . . . . 6459 1 68 . 1 1 10 10 TRP HB2 H 1 3.111 0.003 . 1 . . . . . . . . 6459 1 69 . 1 1 10 10 TRP HB3 H 1 2.790 0.003 . 1 . . . . . . . . 6459 1 70 . 1 1 10 10 TRP CD1 C 13 126.035 0.000 . 1 . . . . . . . . 6459 1 71 . 1 1 10 10 TRP CE3 C 13 118.964 0.000 . 1 . . . . . . . . 6459 1 72 . 1 1 10 10 TRP HD1 H 1 6.851 0.016 . 1 . . . . . . . . 6459 1 73 . 1 1 10 10 TRP HE3 H 1 7.202 0.009 . 1 . . . . . . . . 6459 1 74 . 1 1 10 10 TRP CZ3 C 13 120.732 0.000 . 1 . . . . . . . . 6459 1 75 . 1 1 10 10 TRP CZ2 C 13 113.669 0.000 . 1 . . . . . . . . 6459 1 76 . 1 1 10 10 TRP HZ3 H 1 6.661 0.000 . 1 . . . . . . . . 6459 1 77 . 1 1 10 10 TRP CH2 C 13 124.267 0.000 . 1 . . . . . . . . 6459 1 78 . 1 1 10 10 TRP HZ2 H 1 7.289 0.000 . 1 . . . . . . . . 6459 1 79 . 1 1 10 10 TRP HH2 H 1 6.852 0.004 . 1 . . . . . . . . 6459 1 80 . 1 1 11 11 GLU CA C 13 52.924 0.000 . 1 . . . . . . . . 6459 1 81 . 1 1 11 11 GLU HA H 1 4.496 0.002 . 1 . . . . . . . . 6459 1 82 . 1 1 11 11 GLU CB C 13 32.371 0.000 . 1 . . . . . . . . 6459 1 83 . 1 1 11 11 GLU HB2 H 1 1.819 0.011 . 2 . . . . . . . . 6459 1 84 . 1 1 11 11 GLU CG C 13 33.831 0.000 . 1 . . . . . . . . 6459 1 85 . 1 1 11 11 GLU HG2 H 1 2.156 0.007 . 1 . . . . . . . . 6459 1 86 . 1 1 11 11 GLU HG3 H 1 2.011 0.000 . 1 . . . . . . . . 6459 1 87 . 1 1 12 12 LYS CA C 13 53.667 0.000 . 1 . . . . . . . . 6459 1 88 . 1 1 12 12 LYS HA H 1 4.260 0.007 . 1 . . . . . . . . 6459 1 89 . 1 1 12 12 LYS CB C 13 32.003 0.000 . 1 . . . . . . . . 6459 1 90 . 1 1 12 12 LYS HB2 H 1 1.527 0.000 . 1 . . . . . . . . 6459 1 91 . 1 1 12 12 LYS HB3 H 1 1.361 0.000 . 1 . . . . . . . . 6459 1 92 . 1 1 12 12 LYS CG C 13 22.136 0.000 . 1 . . . . . . . . 6459 1 93 . 1 1 12 12 LYS HG2 H 1 0.759 0.000 . 1 . . . . . . . . 6459 1 94 . 1 1 12 12 LYS HG3 H 1 0.689 0.000 . 1 . . . . . . . . 6459 1 95 . 1 1 12 12 LYS CD C 13 27.692 0.000 . 1 . . . . . . . . 6459 1 96 . 1 1 12 12 LYS HD2 H 1 1.467 0.005 . 1 . . . . . . . . 6459 1 97 . 1 1 12 12 LYS HD3 H 1 1.375 0.000 . 1 . . . . . . . . 6459 1 98 . 1 1 12 12 LYS CE C 13 39.528 0.000 . 1 . . . . . . . . 6459 1 99 . 1 1 12 12 LYS HE2 H 1 2.668 0.003 . 2 . . . . . . . . 6459 1 100 . 1 1 13 13 ARG CA C 13 51.937 0.000 . 1 . . . . . . . . 6459 1 101 . 1 1 13 13 ARG HA H 1 4.235 0.001 . 1 . . . . . . . . 6459 1 102 . 1 1 13 13 ARG CB C 13 31.867 0.000 . 1 . . . . . . . . 6459 1 103 . 1 1 13 13 ARG HB2 H 1 1.148 0.000 . 1 . . . . . . . . 6459 1 104 . 1 1 13 13 ARG HB3 H 1 -0.215 0.000 . 1 . . . . . . . . 6459 1 105 . 1 1 13 13 ARG CG C 13 26.040 0.000 . 1 . . . . . . . . 6459 1 106 . 1 1 13 13 ARG HG2 H 1 1.096 0.002 . 1 . . . . . . . . 6459 1 107 . 1 1 13 13 ARG HG3 H 1 0.910 0.016 . 1 . . . . . . . . 6459 1 108 . 1 1 13 13 ARG CD C 13 40.796 0.000 . 1 . . . . . . . . 6459 1 109 . 1 1 13 13 ARG HD2 H 1 2.850 0.000 . 1 . . . . . . . . 6459 1 110 . 1 1 13 13 ARG HD3 H 1 2.757 0.000 . 1 . . . . . . . . 6459 1 111 . 1 1 14 14 THR CA C 13 58.598 0.000 . 1 . . . . . . . . 6459 1 112 . 1 1 14 14 THR HA H 1 4.905 0.003 . 1 . . . . . . . . 6459 1 113 . 1 1 14 14 THR CB C 13 68.500 0.000 . 1 . . . . . . . . 6459 1 114 . 1 1 14 14 THR HB H 1 3.628 0.000 . 1 . . . . . . . . 6459 1 115 . 1 1 14 14 THR HG21 H 1 0.958 0.001 . 1 . . . . . . . . 6459 1 116 . 1 1 14 14 THR HG22 H 1 0.958 0.001 . 1 . . . . . . . . 6459 1 117 . 1 1 14 14 THR HG23 H 1 0.958 0.001 . 1 . . . . . . . . 6459 1 118 . 1 1 14 14 THR CG2 C 13 19.212 0.000 . 1 . . . . . . . . 6459 1 119 . 1 1 15 15 ASP CA C 13 50.012 0.000 . 1 . . . . . . . . 6459 1 120 . 1 1 15 15 ASP HA H 1 4.764 0.001 . 1 . . . . . . . . 6459 1 121 . 1 1 15 15 ASP CB C 13 39.277 0.000 . 1 . . . . . . . . 6459 1 122 . 1 1 15 15 ASP HB2 H 1 3.311 0.001 . 1 . . . . . . . . 6459 1 123 . 1 1 15 15 ASP HB3 H 1 2.661 0.000 . 1 . . . . . . . . 6459 1 124 . 1 1 16 16 SER CA C 13 58.796 0.000 . 1 . . . . . . . . 6459 1 125 . 1 1 16 16 SER HA H 1 4.034 0.001 . 1 . . . . . . . . 6459 1 126 . 1 1 16 16 SER CB C 13 60.998 0.000 . 1 . . . . . . . . 6459 1 127 . 1 1 16 16 SER HB2 H 1 3.807 0.000 . 1 . . . . . . . . 6459 1 128 . 1 1 16 16 SER HB3 H 1 3.738 0.000 . 1 . . . . . . . . 6459 1 129 . 1 1 17 17 ASN CA C 13 50.601 0.000 . 1 . . . . . . . . 6459 1 130 . 1 1 17 17 ASN HA H 1 4.763 0.001 . 1 . . . . . . . . 6459 1 131 . 1 1 17 17 ASN CB C 13 37.601 0.000 . 1 . . . . . . . . 6459 1 132 . 1 1 17 17 ASN HB2 H 1 2.793 0.002 . 1 . . . . . . . . 6459 1 133 . 1 1 17 17 ASN HB3 H 1 2.627 0.000 . 1 . . . . . . . . 6459 1 134 . 1 1 18 18 GLY CA C 13 43.291 0.000 . 1 . . . . . . . . 6459 1 135 . 1 1 18 18 GLY HA2 H 1 4.030 0.001 . 1 . . . . . . . . 6459 1 136 . 1 1 18 18 GLY HA3 H 1 3.385 0.001 . 1 . . . . . . . . 6459 1 137 . 1 1 19 19 ARG CA C 13 54.328 0.001 . 1 . . . . . . . . 6459 1 138 . 1 1 19 19 ARG HA H 1 4.236 0.000 . 1 . . . . . . . . 6459 1 139 . 1 1 19 19 ARG CB C 13 28.695 0.000 . 1 . . . . . . . . 6459 1 140 . 1 1 19 19 ARG HB2 H 1 1.886 0.000 . 1 . . . . . . . . 6459 1 141 . 1 1 19 19 ARG HB3 H 1 1.733 0.000 . 1 . . . . . . . . 6459 1 142 . 1 1 19 19 ARG CG C 13 25.400 0.000 . 1 . . . . . . . . 6459 1 143 . 1 1 19 19 ARG HG2 H 1 1.531 0.009 . 1 . . . . . . . . 6459 1 144 . 1 1 19 19 ARG HG3 H 1 1.466 0.024 . 1 . . . . . . . . 6459 1 145 . 1 1 19 19 ARG CD C 13 41.318 0.000 . 1 . . . . . . . . 6459 1 146 . 1 1 19 19 ARG HD2 H 1 2.651 0.000 . 1 . . . . . . . . 6459 1 147 . 1 1 19 19 ARG HD3 H 1 2.541 0.000 . 1 . . . . . . . . 6459 1 148 . 1 1 20 20 VAL CA C 13 59.727 0.000 . 1 . . . . . . . . 6459 1 149 . 1 1 20 20 VAL HA H 1 4.500 0.003 . 1 . . . . . . . . 6459 1 150 . 1 1 20 20 VAL CB C 13 30.720 0.000 . 1 . . . . . . . . 6459 1 151 . 1 1 20 20 VAL HB H 1 1.714 0.003 . 2 . . . . . . . . 6459 1 152 . 1 1 20 20 VAL HG11 H 1 0.799 0.001 . 1 . . . . . . . . 6459 1 153 . 1 1 20 20 VAL HG12 H 1 0.799 0.001 . 1 . . . . . . . . 6459 1 154 . 1 1 20 20 VAL HG13 H 1 0.799 0.001 . 1 . . . . . . . . 6459 1 155 . 1 1 20 20 VAL HG21 H 1 0.494 0.015 . 1 . . . . . . . . 6459 1 156 . 1 1 20 20 VAL HG22 H 1 0.494 0.015 . 1 . . . . . . . . 6459 1 157 . 1 1 20 20 VAL HG23 H 1 0.494 0.015 . 1 . . . . . . . . 6459 1 158 . 1 1 20 20 VAL CG1 C 13 19.997 0.000 . 2 . . . . . . . . 6459 1 159 . 1 1 21 21 TYR CA C 13 53.830 0.000 . 1 . . . . . . . . 6459 1 160 . 1 1 21 21 TYR HA H 1 4.619 0.001 . 1 . . . . . . . . 6459 1 161 . 1 1 21 21 TYR CB C 13 37.317 0.000 . 1 . . . . . . . . 6459 1 162 . 1 1 21 21 TYR HB2 H 1 2.585 0.012 . 1 . . . . . . . . 6459 1 163 . 1 1 21 21 TYR HB3 H 1 2.151 0.009 . 1 . . . . . . . . 6459 1 164 . 1 1 21 21 TYR CD1 C 13 133.107 0.000 . 1 . . . . . . . . 6459 1 165 . 1 1 21 21 TYR CE1 C 13 116.017 0.000 . 1 . . . . . . . . 6459 1 166 . 1 1 21 21 TYR HE1 H 1 6.116 0.007 . 3 . . . . . . . . 6459 1 167 . 1 1 21 21 TYR HD1 H 1 6.602 0.008 . 3 . . . . . . . . 6459 1 168 . 1 1 22 22 PHE CA C 13 54.596 0.000 . 1 . . . . . . . . 6459 1 169 . 1 1 22 22 PHE HA H 1 5.282 0.006 . 1 . . . . . . . . 6459 1 170 . 1 1 22 22 PHE CB C 13 40.780 0.000 . 1 . . . . . . . . 6459 1 171 . 1 1 22 22 PHE HB2 H 1 2.906 0.001 . 1 . . . . . . . . 6459 1 172 . 1 1 22 22 PHE HB3 H 1 2.607 0.000 . 1 . . . . . . . . 6459 1 173 . 1 1 22 22 PHE CD1 C 13 131.929 0.000 . 3 . . . . . . . . 6459 1 174 . 1 1 22 22 PHE CE1 C 13 128.983 0.000 . 3 . . . . . . . . 6459 1 175 . 1 1 22 22 PHE CZ C 13 128.983 0.000 . 1 . . . . . . . . 6459 1 176 . 1 1 22 22 PHE HZ H 1 7.064 0.001 . 1 . . . . . . . . 6459 1 177 . 1 1 22 22 PHE HD1 H 1 6.740 0.012 . 3 . . . . . . . . 6459 1 178 . 1 1 22 22 PHE HE1 H 1 7.004 0.019 . 3 . . . . . . . . 6459 1 179 . 1 1 23 23 VAL CA C 13 57.140 0.000 . 1 . . . . . . . . 6459 1 180 . 1 1 23 23 VAL HA H 1 4.970 0.001 . 1 . . . . . . . . 6459 1 181 . 1 1 23 23 VAL CB C 13 33.516 0.000 . 1 . . . . . . . . 6459 1 182 . 1 1 23 23 VAL HB H 1 1.607 0.001 . 1 . . . . . . . . 6459 1 183 . 1 1 23 23 VAL HG11 H 1 0.550 0.016 . 2 . . . . . . . . 6459 1 184 . 1 1 23 23 VAL HG12 H 1 0.550 0.016 . 2 . . . . . . . . 6459 1 185 . 1 1 23 23 VAL HG13 H 1 0.550 0.016 . 2 . . . . . . . . 6459 1 186 . 1 1 23 23 VAL HG21 H 1 0.432 0.000 . 2 . . . . . . . . 6459 1 187 . 1 1 23 23 VAL HG22 H 1 0.432 0.000 . 2 . . . . . . . . 6459 1 188 . 1 1 23 23 VAL HG23 H 1 0.432 0.000 . 2 . . . . . . . . 6459 1 189 . 1 1 23 23 VAL CG1 C 13 18.864 0.000 . 1 . . . . . . . . 6459 1 190 . 1 1 23 23 VAL CG2 C 13 17.645 0.000 . 1 . . . . . . . . 6459 1 191 . 1 1 24 24 ASN CA C 13 48.662 0.000 . 1 . . . . . . . . 6459 1 192 . 1 1 24 24 ASN HA H 1 4.176 0.000 . 1 . . . . . . . . 6459 1 193 . 1 1 24 24 ASN CB C 13 35.319 0.000 . 1 . . . . . . . . 6459 1 194 . 1 1 24 24 ASN HB2 H 1 2.048 0.001 . 1 . . . . . . . . 6459 1 195 . 1 1 24 24 ASN HB3 H 1 -0.584 0.022 . 1 . . . . . . . . 6459 1 196 . 1 1 25 25 HIS CA C 13 55.549 0.000 . 1 . . . . . . . . 6459 1 197 . 1 1 25 25 HIS HA H 1 4.092 0.007 . 1 . . . . . . . . 6459 1 198 . 1 1 25 25 HIS CB C 13 26.553 0.000 . 1 . . . . . . . . 6459 1 199 . 1 1 25 25 HIS HB2 H 1 2.937 0.000 . 2 . . . . . . . . 6459 1 200 . 1 1 25 25 HIS HD2 H 1 6.928 0.007 . 1 . . . . . . . . 6459 1 201 . 1 1 26 26 ASN CA C 13 53.238 0.000 . 1 . . . . . . . . 6459 1 202 . 1 1 26 26 ASN HA H 1 4.422 0.006 . 1 . . . . . . . . 6459 1 203 . 1 1 26 26 ASN CB C 13 36.013 0.000 . 1 . . . . . . . . 6459 1 204 . 1 1 26 26 ASN HB2 H 1 2.782 0.001 . 1 . . . . . . . . 6459 1 205 . 1 1 26 26 ASN HB3 H 1 2.581 0.000 . 1 . . . . . . . . 6459 1 206 . 1 1 27 27 THR CA C 13 59.622 0.000 . 1 . . . . . . . . 6459 1 207 . 1 1 27 27 THR HA H 1 3.979 0.021 . 1 . . . . . . . . 6459 1 208 . 1 1 27 27 THR CB C 13 67.054 0.000 . 1 . . . . . . . . 6459 1 209 . 1 1 27 27 THR HB H 1 4.030 0.000 . 1 . . . . . . . . 6459 1 210 . 1 1 27 27 THR HG21 H 1 0.805 0.002 . 1 . . . . . . . . 6459 1 211 . 1 1 27 27 THR HG22 H 1 0.805 0.002 . 1 . . . . . . . . 6459 1 212 . 1 1 27 27 THR HG23 H 1 0.805 0.002 . 1 . . . . . . . . 6459 1 213 . 1 1 27 27 THR CG2 C 13 19.299 0.000 . 1 . . . . . . . . 6459 1 214 . 1 1 28 28 ARG CA C 13 55.454 0.000 . 1 . . . . . . . . 6459 1 215 . 1 1 28 28 ARG HA H 1 3.582 0.000 . 1 . . . . . . . . 6459 1 216 . 1 1 28 28 ARG CB C 13 24.114 0.000 . 1 . . . . . . . . 6459 1 217 . 1 1 28 28 ARG HB2 H 1 1.902 0.000 . 1 . . . . . . . . 6459 1 218 . 1 1 28 28 ARG HB3 H 1 1.727 0.000 . 1 . . . . . . . . 6459 1 219 . 1 1 28 28 ARG CG C 13 25.739 0.000 . 1 . . . . . . . . 6459 1 220 . 1 1 28 28 ARG HG2 H 1 1.248 0.000 . 2 . . . . . . . . 6459 1 221 . 1 1 28 28 ARG CD C 13 40.883 0.000 . 1 . . . . . . . . 6459 1 222 . 1 1 28 28 ARG HD2 H 1 2.955 0.000 . 1 . . . . . . . . 6459 1 223 . 1 1 28 28 ARG HD3 H 1 2.898 0.000 . 1 . . . . . . . . 6459 1 224 . 1 1 29 29 ILE CA C 13 58.081 0.000 . 1 . . . . . . . . 6459 1 225 . 1 1 29 29 ILE HA H 1 4.120 0.001 . 1 . . . . . . . . 6459 1 226 . 1 1 29 29 ILE CB C 13 37.368 0.000 . 1 . . . . . . . . 6459 1 227 . 1 1 29 29 ILE HB H 1 1.390 0.000 . 1 . . . . . . . . 6459 1 228 . 1 1 29 29 ILE HG21 H 1 0.778 0.013 . 1 . . . . . . . . 6459 1 229 . 1 1 29 29 ILE HG22 H 1 0.778 0.013 . 1 . . . . . . . . 6459 1 230 . 1 1 29 29 ILE HG23 H 1 0.778 0.013 . 1 . . . . . . . . 6459 1 231 . 1 1 29 29 ILE CG2 C 13 15.905 0.000 . 1 . . . . . . . . 6459 1 232 . 1 1 29 29 ILE CG1 C 13 24.869 0.000 . 1 . . . . . . . . 6459 1 233 . 1 1 29 29 ILE HG12 H 1 1.190 0.000 . 1 . . . . . . . . 6459 1 234 . 1 1 29 29 ILE HG13 H 1 0.964 0.000 . 1 . . . . . . . . 6459 1 235 . 1 1 29 29 ILE HD11 H 1 0.650 0.001 . 1 . . . . . . . . 6459 1 236 . 1 1 29 29 ILE HD12 H 1 0.650 0.001 . 1 . . . . . . . . 6459 1 237 . 1 1 29 29 ILE HD13 H 1 0.650 0.001 . 1 . . . . . . . . 6459 1 238 . 1 1 29 29 ILE CD1 C 13 9.900 0.000 . 1 . . . . . . . . 6459 1 239 . 1 1 30 30 THR CA C 13 58.796 0.000 . 1 . . . . . . . . 6459 1 240 . 1 1 30 30 THR HA H 1 5.161 0.007 . 1 . . . . . . . . 6459 1 241 . 1 1 30 30 THR CB C 13 68.700 0.000 . 1 . . . . . . . . 6459 1 242 . 1 1 30 30 THR HB H 1 3.637 0.000 . 1 . . . . . . . . 6459 1 243 . 1 1 30 30 THR HG21 H 1 0.789 0.006 . 1 . . . . . . . . 6459 1 244 . 1 1 30 30 THR HG22 H 1 0.789 0.006 . 1 . . . . . . . . 6459 1 245 . 1 1 30 30 THR HG23 H 1 0.789 0.006 . 1 . . . . . . . . 6459 1 246 . 1 1 30 30 THR CG2 C 13 19.212 0.000 . 1 . . . . . . . . 6459 1 247 . 1 1 31 31 GLN CA C 13 51.980 0.000 . 1 . . . . . . . . 6459 1 248 . 1 1 31 31 GLN HA H 1 4.728 0.000 . 1 . . . . . . . . 6459 1 249 . 1 1 31 31 GLN CB C 13 30.169 0.000 . 1 . . . . . . . . 6459 1 250 . 1 1 31 31 GLN HB2 H 1 2.142 0.009 . 1 . . . . . . . . 6459 1 251 . 1 1 31 31 GLN HB3 H 1 2.084 0.000 . 1 . . . . . . . . 6459 1 252 . 1 1 31 31 GLN HG2 H 1 2.455 0.008 . 2 . . . . . . . . 6459 1 253 . 1 1 32 32 TRP CA C 13 56.264 0.000 . 1 . . . . . . . . 6459 1 254 . 1 1 32 32 TRP HA H 1 4.782 0.000 . 1 . . . . . . . . 6459 1 255 . 1 1 32 32 TRP CB C 13 28.066 0.000 . 1 . . . . . . . . 6459 1 256 . 1 1 32 32 TRP HB2 H 1 3.393 0.000 . 1 . . . . . . . . 6459 1 257 . 1 1 32 32 TRP HB3 H 1 2.924 0.006 . 1 . . . . . . . . 6459 1 258 . 1 1 32 32 TRP CD1 C 13 126.624 0.000 . 1 . . . . . . . . 6459 1 259 . 1 1 32 32 TRP CE3 C 13 120.732 0.000 . 1 . . . . . . . . 6459 1 260 . 1 1 32 32 TRP HD1 H 1 7.249 0.000 . 1 . . . . . . . . 6459 1 261 . 1 1 32 32 TRP HE3 H 1 7.945 0.007 . 1 . . . . . . . . 6459 1 262 . 1 1 32 32 TRP CZ3 C 13 120.731 0.000 . 1 . . . . . . . . 6459 1 263 . 1 1 32 32 TRP CZ2 C 13 112.481 0.000 . 1 . . . . . . . . 6459 1 264 . 1 1 32 32 TRP HZ3 H 1 6.699 0.001 . 1 . . . . . . . . 6459 1 265 . 1 1 32 32 TRP CH2 C 13 123.088 0.000 . 1 . . . . . . . . 6459 1 266 . 1 1 32 32 TRP HZ2 H 1 7.115 0.001 . 1 . . . . . . . . 6459 1 267 . 1 1 32 32 TRP HH2 H 1 6.977 0.000 . 1 . . . . . . . . 6459 1 268 . 1 1 33 33 GLU CA C 13 55.054 0.000 . 1 . . . . . . . . 6459 1 269 . 1 1 33 33 GLU HA H 1 4.019 0.000 . 1 . . . . . . . . 6459 1 270 . 1 1 33 33 GLU CB C 13 27.300 0.000 . 1 . . . . . . . . 6459 1 271 . 1 1 33 33 GLU HB2 H 1 1.703 0.001 . 1 . . . . . . . . 6459 1 272 . 1 1 33 33 GLU HB3 H 1 1.530 0.001 . 1 . . . . . . . . 6459 1 273 . 1 1 33 33 GLU CG C 13 34.181 0.000 . 1 . . . . . . . . 6459 1 274 . 1 1 33 33 GLU HG2 H 1 2.169 0.001 . 1 . . . . . . . . 6459 1 275 . 1 1 33 33 GLU HG3 H 1 1.974 0.000 . 1 . . . . . . . . 6459 1 276 . 1 1 34 34 ASP CA C 13 49.162 0.000 . 1 . . . . . . . . 6459 1 277 . 1 1 34 34 ASP HA H 1 2.694 0.012 . 1 . . . . . . . . 6459 1 278 . 1 1 34 34 ASP CB C 13 39.803 0.000 . 1 . . . . . . . . 6459 1 279 . 1 1 34 34 ASP HB2 H 1 2.426 0.001 . 1 . . . . . . . . 6459 1 280 . 1 1 34 34 ASP HB3 H 1 2.010 0.000 . 1 . . . . . . . . 6459 1 281 . 1 1 35 35 PRO CD C 13 47.224 0.000 . 1 . . . . . . . . 6459 1 282 . 1 1 35 35 PRO CA C 13 60.700 0.000 . 1 . . . . . . . . 6459 1 283 . 1 1 35 35 PRO HA H 1 3.712 0.000 . 1 . . . . . . . . 6459 1 284 . 1 1 35 35 PRO CB C 13 28.469 0.000 . 1 . . . . . . . . 6459 1 285 . 1 1 35 35 PRO HB2 H 1 0.550 0.001 . 1 . . . . . . . . 6459 1 286 . 1 1 35 35 PRO HB3 H 1 0.287 0.009 . 1 . . . . . . . . 6459 1 287 . 1 1 35 35 PRO CG C 13 24.390 0.000 . 1 . . . . . . . . 6459 1 288 . 1 1 35 35 PRO HG2 H 1 0.282 0.000 . 1 . . . . . . . . 6459 1 289 . 1 1 35 35 PRO HG3 H 1 0.071 0.000 . 1 . . . . . . . . 6459 1 290 . 1 1 35 35 PRO HD2 H 1 2.216 0.000 . 1 . . . . . . . . 6459 1 291 . 1 1 35 35 PRO HD3 H 1 2.041 0.000 . 1 . . . . . . . . 6459 1 292 . 1 1 36 36 ARG CA C 13 54.248 0.000 . 1 . . . . . . . . 6459 1 293 . 1 1 36 36 ARG HA H 1 3.798 0.000 . 1 . . . . . . . . 6459 1 294 . 1 1 36 36 ARG CB C 13 28.111 0.000 . 1 . . . . . . . . 6459 1 295 . 1 1 36 36 ARG HB2 H 1 1.632 0.000 . 1 . . . . . . . . 6459 1 296 . 1 1 36 36 ARG HB3 H 1 1.389 0.000 . 1 . . . . . . . . 6459 1 297 . 1 1 36 36 ARG CG C 13 24.600 0.000 . 1 . . . . . . . . 6459 1 298 . 1 1 36 36 ARG HG2 H 1 1.537 0.001 . 1 . . . . . . . . 6459 1 299 . 1 1 36 36 ARG HG3 H 1 0.972 0.000 . 1 . . . . . . . . 6459 1 300 . 1 1 36 36 ARG CD C 13 41.057 0.000 . 1 . . . . . . . . 6459 1 301 . 1 1 36 36 ARG HD2 H 1 2.651 0.000 . 1 . . . . . . . . 6459 1 302 . 1 1 36 36 ARG HD3 H 1 2.610 0.000 . 1 . . . . . . . . 6459 1 303 . 1 1 37 37 SER CA C 13 58.521 0.000 . 1 . . . . . . . . 6459 1 304 . 1 1 37 37 SER HA H 1 3.881 0.000 . 1 . . . . . . . . 6459 1 305 . 1 1 37 37 SER CB C 13 62.925 0.000 . 1 . . . . . . . . 6459 1 306 . 1 1 37 37 SER HB2 H 1 3.569 0.000 . 2 . . . . . . . . 6459 1 stop_ save_ save_Nitrogen _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Nitrogen _Assigned_chem_shift_list.Entry_ID 6459 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 5 15N_edited_NOESY . . . 6459 2 . . 2 $15N_labeled . 6459 2 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 GLY HA2 H 1 3.638 0.000 . 2 . . . . . . . . 6459 2 2 . 1 1 2 2 ALA N N 15 123.520 0.000 . 1 . . . . . . . . 6459 2 3 . 1 1 2 2 ALA H H 1 8.410 0.000 . 1 . . . . . . . . 6459 2 4 . 1 1 2 2 ALA HA H 1 4.098 0.000 . 1 . . . . . . . . 6459 2 5 . 1 1 2 2 ALA HB1 H 1 1.115 0.017 . 1 . . . . . . . . 6459 2 6 . 1 1 2 2 ALA HB2 H 1 1.115 0.017 . 1 . . . . . . . . 6459 2 7 . 1 1 2 2 ALA HB3 H 1 1.115 0.017 . 1 . . . . . . . . 6459 2 8 . 1 1 3 3 MET N N 15 119.153 0.000 . 1 . . . . . . . . 6459 2 9 . 1 1 3 3 MET H H 1 8.317 0.000 . 1 . . . . . . . . 6459 2 10 . 1 1 3 3 MET HA H 1 4.380 0.007 . 1 . . . . . . . . 6459 2 11 . 1 1 3 3 MET HB2 H 1 1.817 0.020 . 2 . . . . . . . . 6459 2 12 . 1 1 3 3 MET HG2 H 1 2.362 0.000 . 2 . . . . . . . . 6459 2 13 . 1 1 4 4 GLY N N 15 109.815 0.000 . 1 . . . . . . . . 6459 2 14 . 1 1 4 4 GLY H H 1 8.181 0.000 . 1 . . . . . . . . 6459 2 15 . 1 1 4 4 GLY HA2 H 1 3.896 0.000 . 2 . . . . . . . . 6459 2 16 . 1 1 5 5 PRO HA H 1 4.270 0.000 . 1 . . . . . . . . 6459 2 17 . 1 1 5 5 PRO HB2 H 1 2.066 0.000 . 2 . . . . . . . . 6459 2 18 . 1 1 6 6 LEU N N 15 122.304 0.000 . 1 . . . . . . . . 6459 2 19 . 1 1 6 6 LEU H H 1 8.547 0.000 . 1 . . . . . . . . 6459 2 20 . 1 1 6 6 LEU HA H 1 3.996 0.000 . 1 . . . . . . . . 6459 2 21 . 1 1 6 6 LEU HB2 H 1 1.712 0.000 . 1 . . . . . . . . 6459 2 22 . 1 1 6 6 LEU HB3 H 1 1.266 0.000 . 1 . . . . . . . . 6459 2 23 . 1 1 6 6 LEU HG H 1 0.945 0.000 . 1 . . . . . . . . 6459 2 24 . 1 1 6 6 LEU HD11 H 1 0.517 0.000 . 2 . . . . . . . . 6459 2 25 . 1 1 6 6 LEU HD12 H 1 0.517 0.000 . 2 . . . . . . . . 6459 2 26 . 1 1 6 6 LEU HD13 H 1 0.517 0.000 . 2 . . . . . . . . 6459 2 27 . 1 1 8 8 PRO HA H 1 4.227 0.000 . 1 . . . . . . . . 6459 2 28 . 1 1 8 8 PRO HB2 H 1 2.007 0.170 . 1 . . . . . . . . 6459 2 29 . 1 1 8 8 PRO HB3 H 1 1.685 0.080 . 1 . . . . . . . . 6459 2 30 . 1 1 9 9 GLY N N 15 112.109 0.000 . 1 . . . . . . . . 6459 2 31 . 1 1 9 9 GLY H H 1 8.640 0.009 . 1 . . . . . . . . 6459 2 32 . 1 1 9 9 GLY HA2 H 1 4.084 0.072 . 1 . . . . . . . . 6459 2 33 . 1 1 9 9 GLY HA3 H 1 3.295 0.002 . 1 . . . . . . . . 6459 2 34 . 1 1 10 10 TRP N N 15 117.687 0.000 . 1 . . . . . . . . 6459 2 35 . 1 1 10 10 TRP H H 1 7.365 0.000 . 1 . . . . . . . . 6459 2 36 . 1 1 10 10 TRP HA H 1 5.156 0.003 . 1 . . . . . . . . 6459 2 37 . 1 1 10 10 TRP HB2 H 1 3.114 0.008 . 1 . . . . . . . . 6459 2 38 . 1 1 10 10 TRP HB3 H 1 2.803 0.000 . 1 . . . . . . . . 6459 2 39 . 1 1 10 10 TRP NE1 N 15 129.565 0.000 . 1 . . . . . . . . 6459 2 40 . 1 1 10 10 TRP HD1 H 1 6.853 0.002 . 1 . . . . . . . . 6459 2 41 . 1 1 10 10 TRP HE3 H 1 7.184 0.000 . 1 . . . . . . . . 6459 2 42 . 1 1 10 10 TRP HE1 H 1 10.458 0.001 . 1 . . . . . . . . 6459 2 43 . 1 1 10 10 TRP HZ3 H 1 6.663 0.002 . 1 . . . . . . . . 6459 2 44 . 1 1 10 10 TRP HZ2 H 1 7.289 0.000 . 1 . . . . . . . . 6459 2 45 . 1 1 11 11 GLU N N 15 121.514 0.000 . 1 . . . . . . . . 6459 2 46 . 1 1 11 11 GLU H H 1 9.262 0.000 . 1 . . . . . . . . 6459 2 47 . 1 1 11 11 GLU HA H 1 4.515 0.000 . 1 . . . . . . . . 6459 2 48 . 1 1 11 11 GLU HB2 H 1 2.067 0.000 . 1 . . . . . . . . 6459 2 49 . 1 1 11 11 GLU HB3 H 1 1.843 0.009 . 1 . . . . . . . . 6459 2 50 . 1 1 11 11 GLU HG2 H 1 2.782 0.000 . 2 . . . . . . . . 6459 2 51 . 1 1 12 12 LYS N N 15 126.102 0.000 . 1 . . . . . . . . 6459 2 52 . 1 1 12 12 LYS H H 1 8.626 0.000 . 1 . . . . . . . . 6459 2 53 . 1 1 12 12 LYS HA H 1 4.246 0.009 . 1 . . . . . . . . 6459 2 54 . 1 1 12 12 LYS HB2 H 1 1.527 0.000 . 1 . . . . . . . . 6459 2 55 . 1 1 12 12 LYS HB3 H 1 1.361 0.000 . 1 . . . . . . . . 6459 2 56 . 1 1 12 12 LYS HG2 H 1 0.872 0.000 . 1 . . . . . . . . 6459 2 57 . 1 1 12 12 LYS HG3 H 1 0.812 0.000 . 1 . . . . . . . . 6459 2 58 . 1 1 13 13 ARG N N 15 127.810 0.000 . 1 . . . . . . . . 6459 2 59 . 1 1 13 13 ARG H H 1 8.482 0.000 . 1 . . . . . . . . 6459 2 60 . 1 1 13 13 ARG HA H 1 4.262 0.000 . 1 . . . . . . . . 6459 2 61 . 1 1 13 13 ARG HB2 H 1 1.148 0.012 . 1 . . . . . . . . 6459 2 62 . 1 1 13 13 ARG HB3 H 1 -0.222 0.000 . 1 . . . . . . . . 6459 2 63 . 1 1 13 13 ARG HG2 H 1 1.097 0.000 . 1 . . . . . . . . 6459 2 64 . 1 1 13 13 ARG HG3 H 1 0.908 0.000 . 1 . . . . . . . . 6459 2 65 . 1 1 13 13 ARG HD2 H 1 2.813 0.000 . 1 . . . . . . . . 6459 2 66 . 1 1 13 13 ARG HD3 H 1 2.767 0.000 . 1 . . . . . . . . 6459 2 67 . 1 1 13 13 ARG NE N 15 124.564 0.000 . 1 . . . . . . . . 6459 2 68 . 1 1 13 13 ARG HE H 1 6.791 0.000 . 1 . . . . . . . . 6459 2 69 . 1 1 14 14 THR N N 15 110.962 0.000 . 1 . . . . . . . . 6459 2 70 . 1 1 14 14 THR H H 1 7.723 0.000 . 1 . . . . . . . . 6459 2 71 . 1 1 14 14 THR HA H 1 4.907 0.002 . 1 . . . . . . . . 6459 2 72 . 1 1 14 14 THR HB H 1 3.628 0.000 . 1 . . . . . . . . 6459 2 73 . 1 1 14 14 THR HG21 H 1 0.968 0.019 . 1 . . . . . . . . 6459 2 74 . 1 1 14 14 THR HG22 H 1 0.968 0.019 . 1 . . . . . . . . 6459 2 75 . 1 1 14 14 THR HG23 H 1 0.968 0.019 . 1 . . . . . . . . 6459 2 76 . 1 1 15 15 ASP N N 15 126.358 0.000 . 1 . . . . . . . . 6459 2 77 . 1 1 15 15 ASP H H 1 9.142 0.000 . 1 . . . . . . . . 6459 2 78 . 1 1 15 15 ASP HA H 1 4.766 0.000 . 1 . . . . . . . . 6459 2 79 . 1 1 15 15 ASP HB2 H 1 3.331 0.023 . 1 . . . . . . . . 6459 2 80 . 1 1 15 15 ASP HB3 H 1 2.659 0.002 . 1 . . . . . . . . 6459 2 81 . 1 1 16 16 SER N N 15 113.485 0.000 . 1 . . . . . . . . 6459 2 82 . 1 1 16 16 SER H H 1 8.429 0.000 . 1 . . . . . . . . 6459 2 83 . 1 1 16 16 SER HA H 1 4.034 0.000 . 1 . . . . . . . . 6459 2 84 . 1 1 16 16 SER HB2 H 1 3.812 0.005 . 1 . . . . . . . . 6459 2 85 . 1 1 16 16 SER HB3 H 1 3.738 0.000 . 1 . . . . . . . . 6459 2 86 . 1 1 17 17 ASN N N 15 119.211 0.000 . 1 . . . . . . . . 6459 2 87 . 1 1 17 17 ASN H H 1 8.265 0.004 . 1 . . . . . . . . 6459 2 88 . 1 1 17 17 ASN HA H 1 4.772 0.009 . 1 . . . . . . . . 6459 2 89 . 1 1 17 17 ASN HB2 H 1 2.794 0.000 . 1 . . . . . . . . 6459 2 90 . 1 1 17 17 ASN HB3 H 1 2.627 0.000 . 1 . . . . . . . . 6459 2 91 . 1 1 17 17 ASN ND2 N 15 114.475 0.000 . 1 . . . . . . . . 6459 2 92 . 1 1 17 17 ASN HD21 H 1 6.791 0.001 . 1 . . . . . . . . 6459 2 93 . 1 1 17 17 ASN HD22 H 1 7.614 0.000 . 1 . . . . . . . . 6459 2 94 . 1 1 18 18 GLY N N 15 108.898 0.000 . 1 . . . . . . . . 6459 2 95 . 1 1 18 18 GLY H H 1 8.022 0.001 . 1 . . . . . . . . 6459 2 96 . 1 1 18 18 GLY HA2 H 1 4.049 0.019 . 1 . . . . . . . . 6459 2 97 . 1 1 18 18 GLY HA3 H 1 3.403 0.018 . 1 . . . . . . . . 6459 2 98 . 1 1 19 19 ARG N N 15 123.808 0.000 . 1 . . . . . . . . 6459 2 99 . 1 1 19 19 ARG H H 1 8.509 0.000 . 1 . . . . . . . . 6459 2 100 . 1 1 19 19 ARG HA H 1 4.243 0.000 . 1 . . . . . . . . 6459 2 101 . 1 1 19 19 ARG HB2 H 1 1.778 0.000 . 1 . . . . . . . . 6459 2 102 . 1 1 19 19 ARG HB3 H 1 1.482 0.000 . 1 . . . . . . . . 6459 2 103 . 1 1 19 19 ARG HG2 H 1 1.510 0.000 . 2 . . . . . . . . 6459 2 104 . 1 1 19 19 ARG HD2 H 1 2.645 0.000 . 2 . . . . . . . . 6459 2 105 . 1 1 19 19 ARG NE N 15 125.189 0.000 . 1 . . . . . . . . 6459 2 106 . 1 1 19 19 ARG HE H 1 6.977 0.000 . 1 . . . . . . . . 6459 2 107 . 1 1 19 19 ARG HH21 H 1 6.146 0.000 . 2 . . . . . . . . 6459 2 108 . 1 1 19 19 ARG HH22 H 1 5.810 0.000 . 2 . . . . . . . . 6459 2 109 . 1 1 20 20 VAL N N 15 126.331 0.000 . 1 . . . . . . . . 6459 2 110 . 1 1 20 20 VAL H H 1 8.308 0.001 . 1 . . . . . . . . 6459 2 111 . 1 1 20 20 VAL HA H 1 4.512 0.000 . 1 . . . . . . . . 6459 2 112 . 1 1 20 20 VAL HB H 1 1.713 0.000 . 1 . . . . . . . . 6459 2 113 . 1 1 20 20 VAL HG11 H 1 0.790 0.000 . 1 . . . . . . . . 6459 2 114 . 1 1 20 20 VAL HG12 H 1 0.790 0.000 . 1 . . . . . . . . 6459 2 115 . 1 1 20 20 VAL HG13 H 1 0.790 0.000 . 1 . . . . . . . . 6459 2 116 . 1 1 20 20 VAL HG21 H 1 0.487 0.000 . 1 . . . . . . . . 6459 2 117 . 1 1 20 20 VAL HG22 H 1 0.487 0.000 . 1 . . . . . . . . 6459 2 118 . 1 1 20 20 VAL HG23 H 1 0.487 0.000 . 1 . . . . . . . . 6459 2 119 . 1 1 21 21 TYR N N 15 122.786 0.000 . 1 . . . . . . . . 6459 2 120 . 1 1 21 21 TYR H H 1 8.533 0.000 . 1 . . . . . . . . 6459 2 121 . 1 1 21 21 TYR HA H 1 4.580 0.015 . 1 . . . . . . . . 6459 2 122 . 1 1 21 21 TYR HB2 H 1 2.580 0.000 . 1 . . . . . . . . 6459 2 123 . 1 1 21 21 TYR HB3 H 1 2.155 0.008 . 1 . . . . . . . . 6459 2 124 . 1 1 21 21 TYR HE1 H 1 6.136 0.010 . 3 . . . . . . . . 6459 2 125 . 1 1 21 21 TYR HD1 H 1 6.619 0.016 . 3 . . . . . . . . 6459 2 126 . 1 1 22 22 PHE N N 15 115.779 0.000 . 1 . . . . . . . . 6459 2 127 . 1 1 22 22 PHE H H 1 8.772 0.005 . 1 . . . . . . . . 6459 2 128 . 1 1 22 22 PHE HA H 1 5.293 0.010 . 1 . . . . . . . . 6459 2 129 . 1 1 22 22 PHE HB2 H 1 2.910 0.004 . 1 . . . . . . . . 6459 2 130 . 1 1 22 22 PHE HB3 H 1 2.611 0.003 . 1 . . . . . . . . 6459 2 131 . 1 1 22 22 PHE HD1 H 1 6.739 0.000 . 2 . . . . . . . . 6459 2 132 . 1 1 22 22 PHE HE1 H 1 7.015 0.010 . 2 . . . . . . . . 6459 2 133 . 1 1 23 23 VAL N N 15 120.200 0.000 . 1 . . . . . . . . 6459 2 134 . 1 1 23 23 VAL H H 1 8.942 0.007 . 1 . . . . . . . . 6459 2 135 . 1 1 23 23 VAL HA H 1 4.975 0.005 . 1 . . . . . . . . 6459 2 136 . 1 1 23 23 VAL HB H 1 1.622 0.019 . 1 . . . . . . . . 6459 2 137 . 1 1 23 23 VAL HG11 H 1 0.562 0.004 . 2 . . . . . . . . 6459 2 138 . 1 1 23 23 VAL HG12 H 1 0.562 0.004 . 2 . . . . . . . . 6459 2 139 . 1 1 23 23 VAL HG13 H 1 0.562 0.004 . 2 . . . . . . . . 6459 2 140 . 1 1 23 23 VAL HG21 H 1 0.432 0.000 . 2 . . . . . . . . 6459 2 141 . 1 1 23 23 VAL HG22 H 1 0.432 0.000 . 2 . . . . . . . . 6459 2 142 . 1 1 23 23 VAL HG23 H 1 0.432 0.000 . 2 . . . . . . . . 6459 2 143 . 1 1 24 24 ASN N N 15 126.102 0.000 . 1 . . . . . . . . 6459 2 144 . 1 1 24 24 ASN H H 1 8.254 0.006 . 1 . . . . . . . . 6459 2 145 . 1 1 24 24 ASN HA H 1 4.189 0.020 . 1 . . . . . . . . 6459 2 146 . 1 1 24 24 ASN HB2 H 1 2.041 0.000 . 1 . . . . . . . . 6459 2 147 . 1 1 24 24 ASN HB3 H 1 -0.618 0.018 . 1 . . . . . . . . 6459 2 148 . 1 1 24 24 ASN ND2 N 15 110.186 0.000 . 1 . . . . . . . . 6459 2 149 . 1 1 24 24 ASN HD21 H 1 6.652 0.000 . 1 . . . . . . . . 6459 2 150 . 1 1 24 24 ASN HD22 H 1 4.364 0.000 . 1 . . . . . . . . 6459 2 151 . 1 1 25 25 HIS N N 15 123.250 0.000 . 1 . . . . . . . . 6459 2 152 . 1 1 25 25 HIS H H 1 8.554 0.000 . 1 . . . . . . . . 6459 2 153 . 1 1 25 25 HIS HA H 1 4.152 0.022 . 1 . . . . . . . . 6459 2 154 . 1 1 25 25 HIS HB2 H 1 2.977 0.003 . 2 . . . . . . . . 6459 2 155 . 1 1 25 25 HIS HD2 H 1 6.932 0.000 . 1 . . . . . . . . 6459 2 156 . 1 1 26 26 ASN N N 15 117.162 0.000 . 1 . . . . . . . . 6459 2 157 . 1 1 26 26 ASN H H 1 8.382 0.000 . 1 . . . . . . . . 6459 2 158 . 1 1 26 26 ASN HA H 1 4.421 0.002 . 1 . . . . . . . . 6459 2 159 . 1 1 26 26 ASN HB2 H 1 2.793 0.012 . 1 . . . . . . . . 6459 2 160 . 1 1 26 26 ASN HB3 H 1 2.597 0.023 . 1 . . . . . . . . 6459 2 161 . 1 1 26 26 ASN ND2 N 15 113.648 0.000 . 1 . . . . . . . . 6459 2 162 . 1 1 26 26 ASN HD21 H 1 6.944 0.000 . 1 . . . . . . . . 6459 2 163 . 1 1 26 26 ASN HD22 H 1 7.473 0.000 . 1 . . . . . . . . 6459 2 164 . 1 1 27 27 THR N N 15 108.347 0.000 . 1 . . . . . . . . 6459 2 165 . 1 1 27 27 THR H H 1 7.324 0.003 . 1 . . . . . . . . 6459 2 166 . 1 1 27 27 THR HA H 1 3.974 0.000 . 1 . . . . . . . . 6459 2 167 . 1 1 27 27 THR HB H 1 4.039 0.000 . 1 . . . . . . . . 6459 2 168 . 1 1 27 27 THR HG21 H 1 0.804 0.000 . 1 . . . . . . . . 6459 2 169 . 1 1 27 27 THR HG22 H 1 0.804 0.000 . 1 . . . . . . . . 6459 2 170 . 1 1 27 27 THR HG23 H 1 0.804 0.000 . 1 . . . . . . . . 6459 2 171 . 1 1 28 28 ARG N N 15 116.009 0.000 . 1 . . . . . . . . 6459 2 172 . 1 1 28 28 ARG H H 1 7.687 0.007 . 1 . . . . . . . . 6459 2 173 . 1 1 28 28 ARG HA H 1 3.590 0.007 . 1 . . . . . . . . 6459 2 174 . 1 1 28 28 ARG HB2 H 1 1.902 0.000 . 1 . . . . . . . . 6459 2 175 . 1 1 28 28 ARG HB3 H 1 1.727 0.000 . 1 . . . . . . . . 6459 2 176 . 1 1 28 28 ARG HG2 H 1 1.248 0.000 . 2 . . . . . . . . 6459 2 177 . 1 1 28 28 ARG HD2 H 1 2.949 0.000 . 1 . . . . . . . . 6459 2 178 . 1 1 28 28 ARG HD3 H 1 2.896 0.000 . 1 . . . . . . . . 6459 2 179 . 1 1 28 28 ARG NE N 15 124.564 0.000 . 2 . . . . . . . . 6459 2 180 . 1 1 28 28 ARG HE H 1 6.928 0.000 . 2 . . . . . . . . 6459 2 181 . 1 1 29 29 ILE N N 15 119.740 0.000 . 1 . . . . . . . . 6459 2 182 . 1 1 29 29 ILE H H 1 6.951 0.000 . 1 . . . . . . . . 6459 2 183 . 1 1 29 29 ILE HA H 1 4.132 0.013 . 1 . . . . . . . . 6459 2 184 . 1 1 29 29 ILE HB H 1 1.378 0.012 . 1 . . . . . . . . 6459 2 185 . 1 1 29 29 ILE HG21 H 1 0.773 0.000 . 1 . . . . . . . . 6459 2 186 . 1 1 29 29 ILE HG22 H 1 0.773 0.000 . 1 . . . . . . . . 6459 2 187 . 1 1 29 29 ILE HG23 H 1 0.773 0.000 . 1 . . . . . . . . 6459 2 188 . 1 1 29 29 ILE HG12 H 1 1.188 0.000 . 1 . . . . . . . . 6459 2 189 . 1 1 29 29 ILE HG13 H 1 0.964 0.000 . 1 . . . . . . . . 6459 2 190 . 1 1 30 30 THR N N 15 120.597 0.000 . 1 . . . . . . . . 6459 2 191 . 1 1 30 30 THR H H 1 8.080 0.000 . 1 . . . . . . . . 6459 2 192 . 1 1 30 30 THR HA H 1 5.178 0.012 . 1 . . . . . . . . 6459 2 193 . 1 1 30 30 THR HB H 1 3.658 0.021 . 1 . . . . . . . . 6459 2 194 . 1 1 30 30 THR HG21 H 1 0.801 0.015 . 1 . . . . . . . . 6459 2 195 . 1 1 30 30 THR HG22 H 1 0.801 0.015 . 1 . . . . . . . . 6459 2 196 . 1 1 30 30 THR HG23 H 1 0.801 0.015 . 1 . . . . . . . . 6459 2 197 . 1 1 31 31 GLN N N 15 120.367 0.000 . 1 . . . . . . . . 6459 2 198 . 1 1 31 31 GLN H H 1 9.386 0.005 . 1 . . . . . . . . 6459 2 199 . 1 1 31 31 GLN HB2 H 1 2.129 0.018 . 1 . . . . . . . . 6459 2 200 . 1 1 31 31 GLN HB3 H 1 2.084 0.000 . 1 . . . . . . . . 6459 2 201 . 1 1 31 31 GLN HG2 H 1 2.453 0.000 . 2 . . . . . . . . 6459 2 202 . 1 1 31 31 GLN NE2 N 15 113.732 0.000 . 1 . . . . . . . . 6459 2 203 . 1 1 31 31 GLN HE21 H 1 6.640 0.000 . 1 . . . . . . . . 6459 2 204 . 1 1 31 31 GLN HE22 H 1 7.320 0.000 . 1 . . . . . . . . 6459 2 205 . 1 1 32 32 TRP N N 15 120.119 0.000 . 1 . . . . . . . . 6459 2 206 . 1 1 32 32 TRP H H 1 8.425 0.004 . 1 . . . . . . . . 6459 2 207 . 1 1 32 32 TRP HA H 1 4.791 0.009 . 1 . . . . . . . . 6459 2 208 . 1 1 32 32 TRP HB2 H 1 3.383 0.021 . 1 . . . . . . . . 6459 2 209 . 1 1 32 32 TRP HB3 H 1 2.925 0.004 . 1 . . . . . . . . 6459 2 210 . 1 1 32 32 TRP NE1 N 15 128.315 0.000 . 1 . . . . . . . . 6459 2 211 . 1 1 32 32 TRP HD1 H 1 7.249 0.000 . 1 . . . . . . . . 6459 2 212 . 1 1 32 32 TRP HE1 H 1 9.899 0.000 . 1 . . . . . . . . 6459 2 213 . 1 1 33 33 GLU N N 15 117.385 0.000 . 1 . . . . . . . . 6459 2 214 . 1 1 33 33 GLU H H 1 7.838 0.000 . 1 . . . . . . . . 6459 2 215 . 1 1 33 33 GLU HA H 1 4.019 0.007 . 1 . . . . . . . . 6459 2 216 . 1 1 33 33 GLU HB2 H 1 1.710 0.007 . 1 . . . . . . . . 6459 2 217 . 1 1 33 33 GLU HB3 H 1 1.561 0.000 . 1 . . . . . . . . 6459 2 218 . 1 1 33 33 GLU HG2 H 1 2.456 0.000 . 1 . . . . . . . . 6459 2 219 . 1 1 33 33 GLU HG3 H 1 2.137 0.000 . 1 . . . . . . . . 6459 2 220 . 1 1 34 34 ASP N N 15 124.827 0.000 . 1 . . . . . . . . 6459 2 221 . 1 1 34 34 ASP H H 1 8.201 0.000 . 1 . . . . . . . . 6459 2 222 . 1 1 34 34 ASP HA H 1 2.688 0.000 . 1 . . . . . . . . 6459 2 223 . 1 1 34 34 ASP HB2 H 1 2.426 0.000 . 1 . . . . . . . . 6459 2 224 . 1 1 34 34 ASP HB3 H 1 2.047 0.000 . 1 . . . . . . . . 6459 2 225 . 1 1 35 35 PRO HB2 H 1 0.577 0.006 . 1 . . . . . . . . 6459 2 226 . 1 1 35 35 PRO HB3 H 1 0.316 0.000 . 1 . . . . . . . . 6459 2 227 . 1 1 35 35 PRO HD2 H 1 2.214 0.000 . 1 . . . . . . . . 6459 2 228 . 1 1 35 35 PRO HD3 H 1 2.031 0.000 . 1 . . . . . . . . 6459 2 229 . 1 1 36 36 ARG N N 15 120.544 0.000 . 1 . . . . . . . . 6459 2 230 . 1 1 36 36 ARG H H 1 8.261 0.000 . 1 . . . . . . . . 6459 2 231 . 1 1 36 36 ARG HA H 1 3.733 0.097 . 1 . . . . . . . . 6459 2 232 . 1 1 36 36 ARG HB2 H 1 1.626 0.000 . 1 . . . . . . . . 6459 2 233 . 1 1 36 36 ARG HB3 H 1 1.432 0.000 . 1 . . . . . . . . 6459 2 234 . 1 1 36 36 ARG HG2 H 1 0.979 0.000 . 1 . . . . . . . . 6459 2 235 . 1 1 36 36 ARG HG3 H 1 0.979 0.000 . 1 . . . . . . . . 6459 2 236 . 1 1 36 36 ARG HD2 H 1 2.664 0.000 . 1 . . . . . . . . 6459 2 237 . 1 1 36 36 ARG NE N 15 123.939 0.000 . 2 . . . . . . . . 6459 2 238 . 1 1 36 36 ARG HE H 1 8.388 0.000 . 2 . . . . . . . . 6459 2 239 . 1 1 37 37 SER N N 15 121.055 0.000 . 1 . . . . . . . . 6459 2 240 . 1 1 37 37 SER H H 1 7.402 0.000 . 1 . . . . . . . . 6459 2 stop_ save_