data_16575 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16575 _Entry.Title ; HUMAN NEDD4 3RD WW DOMAIN COMPLEX WITH EBOLA ZAIRE VIRUS MATRIX PROTEIN VP40 DERIVED PEPTIDE ILPTAPPEYMEA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date 2015-06-19 _Entry.Original_release_date 2015-06-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Manuel Iglesias-Bexiga . . . 16575 2 Irene Luque . . . 16575 3 Maria Macias . J. . 16575 4 Francisco Blanco . J. . 16575 5 Eva Cobos . S. . 16575 6 Roman Bonet . . . 16575 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16575 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID COMPLEX . 16575 EBOLA . 16575 NEDD4 . 16575 'VIRUS L DOMAIN' . 16575 'WW DOMAIN' . 16575 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16575 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 45 16575 '1H chemical shifts' 398 16575 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 . . 2015-06-19 . original BMRB . 16575 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16574 NEDD4-GAP-PRO 16575 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16575 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; HUMAN NEDD4 3RD WW DOMAIN COMPLEX WITH EBOLA ZAIRE VIRUS MATRIX PROTEIN VP40 DERIVED PEPTIDE ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Manuel Iglesias-Bexiga . . . 16575 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16575 _Assembly.ID 1 _Assembly.Name 'NEDD4 3RD WW/ILPTAPPEYMEA complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NEDD4-WW3 1 $PROTEIN A . yes native no no . . . 16575 1 2 ILPTAPPEYMEA 2 $PEPTIDE B . yes native no no . . . 16575 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PROTEIN _Entity.Sf_category entity _Entity.Sf_framecode PROTEIN _Entity.Entry_ID 16575 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NEDD4-WW3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGPSEIEQGFLPKGWEVR HAPNGRPFFIDHNTKTTTWE DPRLKIPAH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-4 represent a non-native cloning tag resulting from TEV cleavage' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4213.847 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16574 . PROTEIN . . . . . 100.00 49 100.00 100.00 2.68e-27 . . . . 16575 1 2 no BMRB 18971 . Nedd4_WW3*_domain . . . . . 83.67 43 97.56 100.00 9.16e-21 . . . . 16575 1 3 no PDB 2KPZ . "Human Nedd4 3rd Ww Domain Complex With The Human T-Cell Leukemia Virus 1 Gag-Pro Poliprotein Derived Peptide Sdpqipppyvep" . . . . . 100.00 49 100.00 100.00 2.68e-27 . . . . 16575 1 4 no PDB 2KQ0 . "Human Nedd4 3rd Ww Domain Complex With Ebola Zaire Virus Matrix Protein Vp40 Derived Peptide Ilptappeymea" . . . . . 100.00 49 100.00 100.00 2.68e-27 . . . . 16575 1 5 no PDB 2M3O . "Structure And Dynamics Of A Human Nedd4 Ww Domain-enac Complex" . . . . . 83.67 43 97.56 100.00 9.16e-21 . . . . 16575 1 6 no PDB 4N7F . "Crystal Structure Of 3rd Ww Domain Of Human Nedd4-1" . . . . . 71.43 38 97.14 97.14 4.87e-16 . . . . 16575 1 7 no REF XP_011758823 . "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Macaca nemestrina]" . . . . . 91.84 1335 100.00 100.00 1.89e-23 . . . . 16575 1 8 no REF XP_012325247 . "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Aotus nancymaae]" . . . . . 91.84 890 97.78 97.78 8.17e-22 . . . . 16575 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 1 GLY . 16575 1 2 2 ALA . 16575 1 3 3 MET . 16575 1 4 4 GLY . 16575 1 5 5 PRO . 16575 1 6 6 SER . 16575 1 7 7 GLU . 16575 1 8 8 ILE . 16575 1 9 9 GLU . 16575 1 10 10 GLN . 16575 1 11 11 GLY . 16575 1 12 12 PHE . 16575 1 13 13 LEU . 16575 1 14 14 PRO . 16575 1 15 15 LYS . 16575 1 16 16 GLY . 16575 1 17 17 TRP . 16575 1 18 18 GLU . 16575 1 19 19 VAL . 16575 1 20 20 ARG . 16575 1 21 21 HIS . 16575 1 22 22 ALA . 16575 1 23 23 PRO . 16575 1 24 24 ASN . 16575 1 25 25 GLY . 16575 1 26 26 ARG . 16575 1 27 27 PRO . 16575 1 28 28 PHE . 16575 1 29 29 PHE . 16575 1 30 30 ILE . 16575 1 31 31 ASP . 16575 1 32 32 HIS . 16575 1 33 33 ASN . 16575 1 34 34 THR . 16575 1 35 35 LYS . 16575 1 36 36 THR . 16575 1 37 37 THR . 16575 1 38 38 THR . 16575 1 39 39 TRP . 16575 1 40 40 GLU . 16575 1 41 41 ASP . 16575 1 42 42 PRO . 16575 1 43 43 ARG . 16575 1 44 44 LEU . 16575 1 45 45 LYS . 16575 1 46 46 ILE . 16575 1 47 47 PRO . 16575 1 48 48 ALA . 16575 1 49 49 HIS . 16575 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 16575 1 . ALA 2 2 16575 1 . MET 3 3 16575 1 . GLY 4 4 16575 1 . PRO 5 5 16575 1 . SER 6 6 16575 1 . GLU 7 7 16575 1 . ILE 8 8 16575 1 . GLU 9 9 16575 1 . GLN 10 10 16575 1 . GLY 11 11 16575 1 . PHE 12 12 16575 1 . LEU 13 13 16575 1 . PRO 14 14 16575 1 . LYS 15 15 16575 1 . GLY 16 16 16575 1 . TRP 17 17 16575 1 . GLU 18 18 16575 1 . VAL 19 19 16575 1 . ARG 20 20 16575 1 . HIS 21 21 16575 1 . ALA 22 22 16575 1 . PRO 23 23 16575 1 . ASN 24 24 16575 1 . GLY 25 25 16575 1 . ARG 26 26 16575 1 . PRO 27 27 16575 1 . PHE 28 28 16575 1 . PHE 29 29 16575 1 . ILE 30 30 16575 1 . ASP 31 31 16575 1 . HIS 32 32 16575 1 . ASN 33 33 16575 1 . THR 34 34 16575 1 . LYS 35 35 16575 1 . THR 36 36 16575 1 . THR 37 37 16575 1 . THR 38 38 16575 1 . TRP 39 39 16575 1 . GLU 40 40 16575 1 . ASP 41 41 16575 1 . PRO 42 42 16575 1 . ARG 43 43 16575 1 . LEU 44 44 16575 1 . LYS 45 45 16575 1 . ILE 46 46 16575 1 . PRO 47 47 16575 1 . ALA 48 48 16575 1 . HIS 49 49 16575 1 stop_ save_ save_PEPTIDE _Entity.Sf_category entity _Entity.Sf_framecode PEPTIDE _Entity.Entry_ID 16575 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ILPTAPPEYMEA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ILPTAPPEYMEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1008.108 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 109 ILE . 16575 2 2 110 LEU . 16575 2 3 111 PRO . 16575 2 4 112 THR . 16575 2 5 113 ALA . 16575 2 6 114 PRO . 16575 2 7 115 PRO . 16575 2 8 116 GLU . 16575 2 9 117 TYR . 16575 2 10 118 MET . 16575 2 11 119 GLU . 16575 2 12 120 ALA . 16575 2 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 . ILE 1 1 16575 2 . LEU 2 2 16575 2 . PRO 3 3 16575 2 . THR 4 4 16575 2 . ALA 5 5 16575 2 . PRO 6 6 16575 2 . PRO 7 7 16575 2 . GLU 8 8 16575 2 . TYR 9 9 16575 2 . MET 10 10 16575 2 . GLU 11 11 16575 2 . ALA 12 12 16575 2 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 16575 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PROTEIN . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . NEDD4 'E3 ubiquitin-protein ligase NEDD4' 16575 1 2 2 $PEPTIDE . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 16575 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 16575 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PROTEIN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'E. Coli BL21' BL21(DE3) . . . . pETM11 . . . 16575 1 2 2 $PEPTIDE . 'obtained from a vendor' . . . . . . . . . . . . . . . . 16575 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15nSAMPLE _Sample.Sf_category sample _Sample.Sf_framecode 15nSAMPLE _Sample.Entry_ID 16575 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PROTEIN '[U-100% 15N]' . . 1 $PROTEIN . . 1 . . mM . . . . 16575 1 2 PEPTIDE 'natural abundance' . . 2 $PEPTIDE . . 10 . . mM . . . . 16575 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16575 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . v/v . . . . 16575 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16575 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16575 1 stop_ save_ save_15N13Csample _Sample.Sf_category sample _Sample.Sf_framecode 15N13Csample _Sample.Entry_ID 16575 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PROTEIN '[U-100% 13C; U-100% 15N]' . . 1 $PROTEIN . . 0.5 . . mM . . . . 16575 2 2 PEPTIDE 'natural abundance' . . 2 $PEPTIDE . . 5 . . mM . . . . 16575 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16575 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . v/v . . . . 16575 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16575 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16575 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16575 _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 7.00 . pH 16575 1 pressure 1 . atm 16575 1 temperature 288 . K 16575 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16575 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16575 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16575 1 'data analysis' 16575 1 'peak picking' 16575 1 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 16575 _Software.ID 2 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16575 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16575 2 'structure solution' 16575 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16575 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16575 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16575 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16575 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16575 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16575 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 16575 1 2 spectrometer_2 Bruker Avance . 600 . . . 16575 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 16575 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $15nSAMPLE isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16575 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $15nSAMPLE isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16575 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $15nSAMPLE isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16575 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16575 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16575 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16575 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16575 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16575 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16575 1 2 '2D 1H-1H TOCSY' . . . 16575 1 3 '2D 1H-1H NOESY' . . . 16575 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 5 5 PRO HA H 1 4.266 0.100 . 1 . . . . 5 PRO HA . 16575 1 2 . 1 1 5 5 PRO HB2 H 1 2.104 0.100 . 1 . . . . 5 PRO HB2 . 16575 1 3 . 1 1 5 5 PRO HB3 H 1 1.642 0.100 . 1 . . . . 5 PRO HB3 . 16575 1 4 . 1 1 5 5 PRO HD2 H 1 3.718 0.100 . 2 . . . . 5 PRO HD2 . 16575 1 5 . 1 1 5 5 PRO HD3 H 1 3.460 0.100 . 2 . . . . 5 PRO HD3 . 16575 1 6 . 1 1 5 5 PRO HG2 H 1 1.831 0.100 . 2 . . . . 5 PRO HG2 . 16575 1 7 . 1 1 5 5 PRO HG3 H 1 1.780 0.100 . 2 . . . . 5 PRO HG3 . 16575 1 8 . 1 1 6 6 SER H H 1 8.491 0.100 . 1 . . . . 6 SER HN . 16575 1 9 . 1 1 6 6 SER HA H 1 4.257 0.100 . 1 . . . . 6 SER HA . 16575 1 10 . 1 1 6 6 SER HB2 H 1 3.770 0.100 . 1 . . . . 6 SER HB2 . 16575 1 11 . 1 1 6 6 SER HB3 H 1 3.696 0.100 . 1 . . . . 6 SER HB3 . 16575 1 12 . 1 1 6 6 SER N N 15 116.118 0.300 . 1 . . . . 6 SER N . 16575 1 13 . 1 1 7 7 GLU H H 1 8.409 0.100 . 1 . . . . 7 GLU HN . 16575 1 14 . 1 1 7 7 GLU HA H 1 4.073 0.100 . 1 . . . . 7 GLU HA . 16575 1 15 . 1 1 7 7 GLU HB2 H 1 1.802 0.100 . 1 . . . . 7 GLU HB2 . 16575 1 16 . 1 1 7 7 GLU HB3 H 1 1.767 0.100 . 1 . . . . 7 GLU HB3 . 16575 1 17 . 1 1 7 7 GLU HG2 H 1 2.094 0.100 . 2 . . . . 7 GLU HG2 . 16575 1 18 . 1 1 7 7 GLU HG3 H 1 1.878 0.100 . 2 . . . . 7 GLU HG3 . 16575 1 19 . 1 1 7 7 GLU N N 15 122.503 0.300 . 1 . . . . 7 GLU N . 16575 1 20 . 1 1 8 8 ILE H H 1 8.041 0.100 . 1 . . . . 8 ILE HN . 16575 1 21 . 1 1 8 8 ILE HA H 1 3.902 0.100 . 1 . . . . 8 ILE HA . 16575 1 22 . 1 1 8 8 ILE HB H 1 1.648 0.100 . 1 . . . . 8 ILE HB . 16575 1 23 . 1 1 8 8 ILE HD11 H 1 0.633 0.100 . 1 . . . . 8 ILE QD1 . 16575 1 24 . 1 1 8 8 ILE HD12 H 1 0.633 0.100 . 1 . . . . 8 ILE QD1 . 16575 1 25 . 1 1 8 8 ILE HD13 H 1 0.633 0.100 . 1 . . . . 8 ILE QD1 . 16575 1 26 . 1 1 8 8 ILE HG12 H 1 1.281 0.100 . 2 . . . . 8 ILE HG12 . 16575 1 27 . 1 1 8 8 ILE HG13 H 1 0.985 0.100 . 2 . . . . 8 ILE HG13 . 16575 1 28 . 1 1 8 8 ILE HG21 H 1 0.694 0.100 . 1 . . . . 8 ILE QG2 . 16575 1 29 . 1 1 8 8 ILE HG22 H 1 0.694 0.100 . 1 . . . . 8 ILE QG2 . 16575 1 30 . 1 1 8 8 ILE HG23 H 1 0.694 0.100 . 1 . . . . 8 ILE QG2 . 16575 1 31 . 1 1 8 8 ILE N N 15 120.387 0.300 . 1 . . . . 8 ILE N . 16575 1 32 . 1 1 9 9 GLU H H 1 8.215 0.100 . 1 . . . . 9 GLU HN . 16575 1 33 . 1 1 9 9 GLU HA H 1 4.073 0.100 . 1 . . . . 9 GLU HA . 16575 1 34 . 1 1 9 9 GLU HB2 H 1 1.843 0.100 . 1 . . . . 9 GLU HB2 . 16575 1 35 . 1 1 9 9 GLU HB3 H 1 1.750 0.100 . 1 . . . . 9 GLU HB3 . 16575 1 36 . 1 1 9 9 GLU HG2 H 1 2.193 0.100 . 2 . . . . 9 GLU HG2 . 16575 1 37 . 1 1 9 9 GLU HG3 H 1 2.087 0.100 . 2 . . . . 9 GLU HG3 . 16575 1 38 . 1 1 9 9 GLU N N 15 123.950 0.300 . 1 . . . . 9 GLU N . 16575 1 39 . 1 1 10 10 GLN H H 1 8.2145 0.100 . 1 . . . . 10 GLN HN . 16575 1 40 . 1 1 10 10 GLN HA H 1 4.079 0.100 . 1 . . . . 10 GLN HA . 16575 1 41 . 1 1 10 10 GLN HB2 H 1 1.931 0.100 . 1 . . . . 10 GLN HB2 . 16575 1 42 . 1 1 10 10 GLN HB3 H 1 1.765 0.100 . 1 . . . . 10 GLN HB3 . 16575 1 43 . 1 1 10 10 GLN HE21 H 1 7.14 0.100 . 2 . . . . 10 GLN HE21 . 16575 1 44 . 1 1 10 10 GLN HE22 H 1 7.142 0.100 . 2 . . . . 10 GLN HE22 . 16575 1 45 . 1 1 10 10 GLN HG2 H 1 2.192 0.100 . 2 . . . . 10 GLN HG2 . 16575 1 46 . 1 1 10 10 GLN HG3 H 1 2.074 0.100 . 2 . . . . 10 GLN HG3 . 16575 1 47 . 1 1 10 10 GLN N N 15 120.301 0.300 . 1 . . . . 10 GLN N . 16575 1 48 . 1 1 10 10 GLN NE2 N 15 112.517 0.300 . 1 . . . . 10 GLN NE2 . 16575 1 49 . 1 1 11 11 GLY H H 1 8.1565 0.100 . 1 . . . . 11 GLY HN . 16575 1 50 . 1 1 11 11 GLY HA2 H 1 3.709 0.100 . 2 . . . . 11 GLY HA1 . 16575 1 51 . 1 1 11 11 GLY HA3 H 1 3.659 0.100 . 2 . . . . 11 GLY HA2 . 16575 1 52 . 1 1 11 11 GLY N N 15 108.313 0.300 . 1 . . . . 11 GLY N . 16575 1 53 . 1 1 12 12 PHE H H 1 8.026 0.100 . 1 . . . . 12 PHE HN . 16575 1 54 . 1 1 12 12 PHE HA H 1 4.433 0.100 . 1 . . . . 12 PHE HA . 16575 1 55 . 1 1 12 12 PHE HB2 H 1 3.053 0.100 . 1 . . . . 12 PHE HB2 . 16575 1 56 . 1 1 12 12 PHE HB3 H 1 2.779 0.100 . 1 . . . . 12 PHE HB3 . 16575 1 57 . 1 1 12 12 PHE HD1 H 1 7.096 0.100 . 3 . . . . 12 PHE QD . 16575 1 58 . 1 1 12 12 PHE HD2 H 1 7.096 0.100 . 3 . . . . 12 PHE QD . 16575 1 59 . 1 1 12 12 PHE HE1 H 1 7.187 0.100 . 3 . . . . 12 PHE QE . 16575 1 60 . 1 1 12 12 PHE HE2 H 1 7.187 0.100 . 3 . . . . 12 PHE QE . 16575 1 61 . 1 1 12 12 PHE HZ H 1 7.116 0.100 . 1 . . . . 12 PHE HZ . 16575 1 62 . 1 1 12 12 PHE N N 15 119.162 0.300 . 1 . . . . 12 PHE N . 16575 1 63 . 1 1 13 13 LEU H H 1 8.5265 0.100 . 1 . . . . 13 LEU HN . 16575 1 64 . 1 1 13 13 LEU HA H 1 4.034 0.100 . 1 . . . . 13 LEU HA . 16575 1 65 . 1 1 13 13 LEU HB2 H 1 1.584 0.100 . 1 . . . . 13 LEU HB2 . 16575 1 66 . 1 1 13 13 LEU HB3 H 1 1.575 0.100 . 1 . . . . 13 LEU HB3 . 16575 1 67 . 1 1 13 13 LEU HD11 H 1 0.8695 0.100 . 2 . . . . 13 LEU QD1 . 16575 1 68 . 1 1 13 13 LEU HD12 H 1 0.8695 0.100 . 2 . . . . 13 LEU QD1 . 16575 1 69 . 1 1 13 13 LEU HD13 H 1 0.8695 0.100 . 2 . . . . 13 LEU QD1 . 16575 1 70 . 1 1 13 13 LEU HD21 H 1 0.6505 0.100 . 2 . . . . 13 LEU QD2 . 16575 1 71 . 1 1 13 13 LEU HD22 H 1 0.6505 0.100 . 2 . . . . 13 LEU QD2 . 16575 1 72 . 1 1 13 13 LEU HD23 H 1 0.6505 0.100 . 2 . . . . 13 LEU QD2 . 16575 1 73 . 1 1 13 13 LEU HG H 1 1.296 0.100 . 1 . . . . 13 LEU HG . 16575 1 74 . 1 1 13 13 LEU N N 15 122.926 0.300 . 1 . . . . 13 LEU N . 16575 1 75 . 1 1 14 14 PRO HA H 1 4.4385 0.203 . 1 . . . . 14 PRO HA . 16575 1 76 . 1 1 14 14 PRO HB2 H 1 2.19 0.100 . 1 . . . . 14 PRO HB2 . 16575 1 77 . 1 1 14 14 PRO HB3 H 1 1.738 0.100 . 1 . . . . 14 PRO HB3 . 16575 1 78 . 1 1 14 14 PRO HD2 H 1 2.900 0.100 . 2 . . . . 14 PRO HD2 . 16575 1 79 . 1 1 14 14 PRO HD3 H 1 2.412 0.100 . 2 . . . . 14 PRO HD3 . 16575 1 80 . 1 1 14 14 PRO HG2 H 1 1.4255 0.100 . 2 . . . . 14 PRO HG2 . 16575 1 81 . 1 1 14 14 PRO HG3 H 1 1.051 0.100 . 2 . . . . 14 PRO HG3 . 16575 1 82 . 1 1 15 15 LYS H H 1 8.4185 0.100 . 1 . . . . 15 LYS HN . 16575 1 83 . 1 1 15 15 LYS HA H 1 4.026 0.100 . 1 . . . . 15 LYS HA . 16575 1 84 . 1 1 15 15 LYS HB2 H 1 1.752 0.100 . 1 . . . . 15 LYS HB2 . 16575 1 85 . 1 1 15 15 LYS HB3 H 1 1.676 0.100 . 1 . . . . 15 LYS HB3 . 16575 1 86 . 1 1 15 15 LYS HD3 H 1 1.569 0.100 . 2 . . . . 15 LYS HD3 . 16575 1 87 . 1 1 15 15 LYS HE3 H 1 2.859 0.100 . 2 . . . . 15 LYS HE3 . 16575 1 88 . 1 1 15 15 LYS HG2 H 1 1.435 0.100 . 2 . . . . 15 LYS HG2 . 16575 1 89 . 1 1 15 15 LYS HG3 H 1 1.390 0.100 . 2 . . . . 15 LYS HG3 . 16575 1 90 . 1 1 15 15 LYS N N 15 121.287 0.300 . 1 . . . . 15 LYS N . 16575 1 91 . 1 1 16 16 GLY H H 1 9.158 0.100 . 1 . . . . 16 GLY HN . 16575 1 92 . 1 1 16 16 GLY HA2 H 1 4.131 0.100 . 2 . . . . 16 GLY HA1 . 16575 1 93 . 1 1 16 16 GLY HA3 H 1 3.747 0.100 . 2 . . . . 16 GLY HA2 . 16575 1 94 . 1 1 16 16 GLY N N 15 114.164 0.300 . 1 . . . . 16 GLY N . 16575 1 95 . 1 1 17 17 TRP H H 1 7.835 0.100 . 1 . . . . 17 TRP HN . 16575 1 96 . 1 1 17 17 TRP HA H 1 6.036 0.100 . 1 . . . . 17 TRP HA . 16575 1 97 . 1 1 17 17 TRP HB2 H 1 3.171 0.001 . 1 . . . . 17 TRP HB2 . 16575 1 98 . 1 1 17 17 TRP HB3 H 1 2.969 0.100 . 1 . . . . 17 TRP HB3 . 16575 1 99 . 1 1 17 17 TRP HD1 H 1 6.85 0.001 . 1 . . . . 17 TRP HD1 . 16575 1 100 . 1 1 17 17 TRP HE1 H 1 10.381 0.100 . 1 . . . . 17 TRP HE1 . 16575 1 101 . 1 1 17 17 TRP HE3 H 1 7.2295 0.002 . 1 . . . . 17 TRP HE3 . 16575 1 102 . 1 1 17 17 TRP HH2 H 1 6.9555 0.002 . 1 . . . . 17 TRP HH2 . 16575 1 103 . 1 1 17 17 TRP HZ2 H 1 7.1645 0.001 . 1 . . . . 17 TRP HZ2 . 16575 1 104 . 1 1 17 17 TRP HZ3 H 1 6.698 0.002 . 1 . . . . 17 TRP HZ3 . 16575 1 105 . 1 1 17 17 TRP N N 15 117.486 0.300 . 1 . . . . 17 TRP N . 16575 1 106 . 1 1 17 17 TRP NE1 N 15 130.234 0.300 . 1 . . . . 17 TRP NE1 . 16575 1 107 . 1 1 18 18 GLU H H 1 9.3035 0.100 . 1 . . . . 18 GLU HN . 16575 1 108 . 1 1 18 18 GLU HA H 1 4.6745 0.100 . 1 . . . . 18 GLU HA . 16575 1 109 . 1 1 18 18 GLU HB2 H 1 2.04 0.100 . 1 . . . . 18 GLU HB2 . 16575 1 110 . 1 1 18 18 GLU HB3 H 1 1.8815 0.100 . 1 . . . . 18 GLU HB3 . 16575 1 111 . 1 1 18 18 GLU HG2 H 1 2.137 0.100 . 2 . . . . 18 GLU HG2 . 16575 1 112 . 1 1 18 18 GLU HG3 H 1 2.1205 0.100 . 2 . . . . 18 GLU HG3 . 16575 1 113 . 1 1 18 18 GLU N N 15 120.357 0.300 . 1 . . . . 18 GLU N . 16575 1 114 . 1 1 19 19 VAL H H 1 8.5195 0.100 . 1 . . . . 19 VAL HN . 16575 1 115 . 1 1 19 19 VAL HA H 1 4.621 0.001 . 1 . . . . 19 VAL HA . 16575 1 116 . 1 1 19 19 VAL HB H 1 1.6625 0.100 . 1 . . . . 19 VAL HB . 16575 1 117 . 1 1 19 19 VAL HG11 H 1 0.6105 0.003 . 2 . . . . 19 VAL QG1 . 16575 1 118 . 1 1 19 19 VAL HG12 H 1 0.6105 0.003 . 2 . . . . 19 VAL QG1 . 16575 1 119 . 1 1 19 19 VAL HG13 H 1 0.6105 0.003 . 2 . . . . 19 VAL QG1 . 16575 1 120 . 1 1 19 19 VAL HG21 H 1 0.3735 0.001 . 2 . . . . 19 VAL QG2 . 16575 1 121 . 1 1 19 19 VAL HG22 H 1 0.3735 0.001 . 2 . . . . 19 VAL QG2 . 16575 1 122 . 1 1 19 19 VAL HG23 H 1 0.3735 0.001 . 2 . . . . 19 VAL QG2 . 16575 1 123 . 1 1 19 19 VAL N N 15 122.151 0.300 . 1 . . . . 19 VAL N . 16575 1 124 . 1 1 20 20 ARG H H 1 7.919 0.100 . 1 . . . . 20 ARG HN . 16575 1 125 . 1 1 20 20 ARG HA H 1 4.184 0.100 . 1 . . . . 20 ARG HA . 16575 1 126 . 1 1 20 20 ARG HB2 H 1 1.273 0.100 . 1 . . . . 20 ARG HB2 . 16575 1 127 . 1 1 20 20 ARG HB3 H 1 0.255 0.100 . 1 . . . . 20 ARG HB3 . 16575 1 128 . 1 1 20 20 ARG HD2 H 1 3.027 0.100 . 2 . . . . 20 ARG HD2 . 16575 1 129 . 1 1 20 20 ARG HD3 H 1 2.661 0.100 . 2 . . . . 20 ARG HD3 . 16575 1 130 . 1 1 20 20 ARG HE H 1 7.019 0.100 . 1 . . . . 20 ARG HE . 16575 1 131 . 1 1 20 20 ARG HG2 H 1 1.281 0.100 . 2 . . . . 20 ARG HG2 . 16575 1 132 . 1 1 20 20 ARG HG3 H 1 0.975 0.100 . 2 . . . . 20 ARG HG3 . 16575 1 133 . 1 1 20 20 ARG N N 15 127.156 0.300 . 1 . . . . 20 ARG N . 16575 1 134 . 1 1 20 20 ARG NE N 15 113.103 0.300 . 1 . . . . 20 ARG NE . 16575 1 135 . 1 1 21 21 HIS H H 1 8.332 0.100 . 1 . . . . 21 HIS HN . 16575 1 136 . 1 1 21 21 HIS HA H 1 4.921 0.100 . 1 . . . . 21 HIS HA . 16575 1 137 . 1 1 21 21 HIS HB2 H 1 2.7715 0.003 . 1 . . . . 21 HIS HB2 . 16575 1 138 . 1 1 21 21 HIS HB3 H 1 2.6865 0.002 . 1 . . . . 21 HIS HB3 . 16575 1 139 . 1 1 21 21 HIS HD2 H 1 6.8005 0.001 . 1 . . . . 21 HIS HD2 . 16575 1 140 . 1 1 21 21 HIS HE1 H 1 6.7215 0.100 . 1 . . . . 21 HIS HE1 . 16575 1 141 . 1 1 21 21 HIS N N 15 116.091 0.300 . 1 . . . . 21 HIS N . 16575 1 142 . 1 1 22 22 ALA H H 1 9.3 0.100 . 1 . . . . 22 ALA HN . 16575 1 143 . 1 1 22 22 ALA HA H 1 4.476 0.100 . 1 . . . . 22 ALA HA . 16575 1 144 . 1 1 22 22 ALA HB1 H 1 1.7 0.100 . 1 . . . . 22 ALA QB . 16575 1 145 . 1 1 22 22 ALA HB2 H 1 1.7 0.100 . 1 . . . . 22 ALA QB . 16575 1 146 . 1 1 22 22 ALA HB3 H 1 1.7 0.100 . 1 . . . . 22 ALA QB . 16575 1 147 . 1 1 22 22 ALA N N 15 127.399 0.300 . 1 . . . . 22 ALA N . 16575 1 148 . 1 1 23 23 PRO HA H 1 4.481 0.100 . 1 . . . . 23 PRO HA . 16575 1 149 . 1 1 23 23 PRO HB2 H 1 2.284 0.100 . 1 . . . . 23 PRO HB2 . 16575 1 150 . 1 1 23 23 PRO HB3 H 1 1.786 0.100 . 1 . . . . 23 PRO HB3 . 16575 1 151 . 1 1 23 23 PRO HD2 H 1 3.669 0.100 . 2 . . . . 23 PRO HD2 . 16575 1 152 . 1 1 23 23 PRO HD3 H 1 3.671 0.100 . 2 . . . . 23 PRO HD3 . 16575 1 153 . 1 1 23 23 PRO HG2 H 1 2.005 0.100 . 2 . . . . 23 PRO HG2 . 16575 1 154 . 1 1 23 23 PRO HG3 H 1 1.875 0.100 . 2 . . . . 23 PRO HG3 . 16575 1 155 . 1 1 24 24 ASN H H 1 7.7145 0.100 . 1 . . . . 24 ASN HN . 16575 1 156 . 1 1 24 24 ASN HA H 1 4.442 0.100 . 1 . . . . 24 ASN HA . 16575 1 157 . 1 1 24 24 ASN HB2 H 1 3.079 0.100 . 1 . . . . 24 ASN HB2 . 16575 1 158 . 1 1 24 24 ASN HB3 H 1 2.679 0.100 . 1 . . . . 24 ASN HB3 . 16575 1 159 . 1 1 24 24 ASN HD21 H 1 7.2605 0.100 . 2 . . . . 24 ASN HD21 . 16575 1 160 . 1 1 24 24 ASN HD22 H 1 5.790 0.100 . 2 . . . . 24 ASN HD22 . 16575 1 161 . 1 1 24 24 ASN N N 15 111.950 0.300 . 1 . . . . 24 ASN N . 16575 1 162 . 1 1 24 24 ASN ND2 N 15 107.212 0.300 . 1 . . . . 24 ASN ND2 . 16575 1 163 . 1 1 25 25 GLY H H 1 8.613 0.100 . 1 . . . . 25 GLY HN . 16575 1 164 . 1 1 25 25 GLY HA2 H 1 4.225 0.100 . 2 . . . . 25 GLY HA1 . 16575 1 165 . 1 1 25 25 GLY HA3 H 1 3.5045 0.100 . 2 . . . . 25 GLY HA2 . 16575 1 166 . 1 1 25 25 GLY N N 15 109.071 0.300 . 1 . . . . 25 GLY N . 16575 1 167 . 1 1 26 26 ARG H H 1 7.823 0.100 . 1 . . . . 26 ARG HN . 16575 1 168 . 1 1 26 26 ARG HA H 1 4.5015 0.100 . 1 . . . . 26 ARG HA . 16575 1 169 . 1 1 26 26 ARG HB2 H 1 1.773 0.100 . 1 . . . . 26 ARG HB2 . 16575 1 170 . 1 1 26 26 ARG HB3 H 1 1.431 0.100 . 1 . . . . 26 ARG HB3 . 16575 1 171 . 1 1 26 26 ARG HD2 H 1 2.383 0.100 . 2 . . . . 26 ARG HD2 . 16575 1 172 . 1 1 26 26 ARG HD3 H 1 1.664 0.100 . 2 . . . . 26 ARG HD3 . 16575 1 173 . 1 1 26 26 ARG HE H 1 6.821 0.100 . 1 . . . . 26 ARG HE . 16575 1 174 . 1 1 26 26 ARG HG3 H 1 1.695 0.100 . 2 . . . . 26 ARG HG3 . 16575 1 175 . 1 1 26 26 ARG HH21 H 1 7.238 0.100 . 2 . . . . 26 ARG HH21 . 16575 1 176 . 1 1 26 26 ARG HH22 H 1 6.716 0.100 . 2 . . . . 26 ARG HH22 . 16575 1 177 . 1 1 26 26 ARG N N 15 124.055 0.300 . 1 . . . . 26 ARG N . 16575 1 178 . 1 1 27 27 PRO HA H 1 4.690 0.100 . 1 . . . . 27 PRO HA . 16575 1 179 . 1 1 27 27 PRO HB2 H 1 1.574 0.100 . 1 . . . . 27 PRO HB2 . 16575 1 180 . 1 1 27 27 PRO HB3 H 1 1.409 0.100 . 1 . . . . 27 PRO HB3 . 16575 1 181 . 1 1 27 27 PRO HD2 H 1 3.957 0.100 . 2 . . . . 27 PRO HD2 . 16575 1 182 . 1 1 27 27 PRO HD3 H 1 3.666 0.100 . 2 . . . . 27 PRO HD3 . 16575 1 183 . 1 1 27 27 PRO HG2 H 1 2.0595 0.100 . 2 . . . . 27 PRO HG2 . 16575 1 184 . 1 1 27 27 PRO HG3 H 1 1.938 0.100 . 2 . . . . 27 PRO HG3 . 16575 1 185 . 1 1 28 28 PHE H H 1 8.8685 0.100 . 1 . . . . 28 PHE HN . 16575 1 186 . 1 1 28 28 PHE HA H 1 4.827 0.100 . 1 . . . . 28 PHE HA . 16575 1 187 . 1 1 28 28 PHE HB2 H 1 3.05 0.100 . 1 . . . . 28 PHE HB2 . 16575 1 188 . 1 1 28 28 PHE HB3 H 1 2.2795 0.100 . 1 . . . . 28 PHE HB3 . 16575 1 189 . 1 1 28 28 PHE HD1 H 1 6.7215 0.100 . 3 . . . . 28 PHE QD . 16575 1 190 . 1 1 28 28 PHE HD2 H 1 6.7215 0.100 . 3 . . . . 28 PHE QD . 16575 1 191 . 1 1 28 28 PHE HE1 H 1 6.941 0.100 . 3 . . . . 28 PHE QE . 16575 1 192 . 1 1 28 28 PHE HE2 H 1 6.941 0.100 . 3 . . . . 28 PHE QE . 16575 1 193 . 1 1 28 28 PHE N N 15 118.172 0.300 . 1 . . . . 28 PHE N . 16575 1 194 . 1 1 29 29 PHE H H 1 9.0615 0.100 . 1 . . . . 29 PHE HN . 16575 1 195 . 1 1 29 29 PHE HA H 1 4.9445 0.100 . 1 . . . . 29 PHE HA . 16575 1 196 . 1 1 29 29 PHE HB3 H 1 3.1105 0.100 . 1 . . . . 29 PHE HB3 . 16575 1 197 . 1 1 29 29 PHE HD1 H 1 6.8935 0.100 . 3 . . . . 29 PHE QD . 16575 1 198 . 1 1 29 29 PHE HD2 H 1 6.8935 0.100 . 3 . . . . 29 PHE QD . 16575 1 199 . 1 1 29 29 PHE HE1 H 1 7.0545 0.100 . 3 . . . . 29 PHE QE . 16575 1 200 . 1 1 29 29 PHE HE2 H 1 7.0545 0.100 . 3 . . . . 29 PHE QE . 16575 1 201 . 1 1 29 29 PHE HZ H 1 7.124 0.100 . 1 . . . . 29 PHE HZ . 16575 1 202 . 1 1 29 29 PHE N N 15 117.154 0.300 . 1 . . . . 29 PHE N . 16575 1 203 . 1 1 30 30 ILE H H 1 9.2245 0.100 . 1 . . . . 30 ILE HN . 16575 1 204 . 1 1 30 30 ILE HA H 1 4.024 0.100 . 1 . . . . 30 ILE HA . 16575 1 205 . 1 1 30 30 ILE HB H 1 1.236 0.100 . 1 . . . . 30 ILE HB . 16575 1 206 . 1 1 30 30 ILE HD11 H 1 0.243 0.100 . 1 . . . . 30 ILE QD1 . 16575 1 207 . 1 1 30 30 ILE HD12 H 1 0.243 0.100 . 1 . . . . 30 ILE QD1 . 16575 1 208 . 1 1 30 30 ILE HD13 H 1 0.243 0.100 . 1 . . . . 30 ILE QD1 . 16575 1 209 . 1 1 30 30 ILE HG12 H 1 1.010 0.100 . 2 . . . . 30 ILE HG12 . 16575 1 210 . 1 1 30 30 ILE HG13 H 1 0.618 0.100 . 2 . . . . 30 ILE HG13 . 16575 1 211 . 1 1 30 30 ILE HG21 H 1 0.140 0.100 . 1 . . . . 30 ILE QG2 . 16575 1 212 . 1 1 30 30 ILE HG22 H 1 0.140 0.100 . 1 . . . . 30 ILE QG2 . 16575 1 213 . 1 1 30 30 ILE HG23 H 1 0.140 0.100 . 1 . . . . 30 ILE QG2 . 16575 1 214 . 1 1 30 30 ILE N N 15 123.568 0.300 . 1 . . . . 30 ILE N . 16575 1 215 . 1 1 31 31 ASP H H 1 8.2035 0.100 . 1 . . . . 31 ASP HN . 16575 1 216 . 1 1 31 31 ASP HA H 1 3.525 0.100 . 1 . . . . 31 ASP HA . 16575 1 217 . 1 1 31 31 ASP HB2 H 1 1.8015 0.100 . 1 . . . . 31 ASP HB2 . 16575 1 218 . 1 1 31 31 ASP HB3 H 1 -0.232 0.100 . 1 . . . . 31 ASP HB3 . 16575 1 219 . 1 1 31 31 ASP N N 15 124.055 0.300 . 1 . . . . 31 ASP N . 16575 1 220 . 1 1 32 32 HIS H H 1 8.8255 0.100 . 1 . . . . 32 HIS HN . 16575 1 221 . 1 1 32 32 HIS HA H 1 4.152 0.100 . 1 . . . . 32 HIS HA . 16575 1 222 . 1 1 32 32 HIS HB2 H 1 3.222 0.100 . 1 . . . . 32 HIS HB2 . 16575 1 223 . 1 1 32 32 HIS HB3 H 1 2.962 0.100 . 1 . . . . 32 HIS HB3 . 16575 1 224 . 1 1 32 32 HIS HD2 H 1 6.7585 0.100 . 1 . . . . 32 HIS HD2 . 16575 1 225 . 1 1 32 32 HIS HE1 H 1 7.687 0.100 . 1 . . . . 32 HIS HE1 . 16575 1 226 . 1 1 32 32 HIS N N 15 122.882 0.300 . 1 . . . . 32 HIS N . 16575 1 227 . 1 1 33 33 ASN H H 1 8.332 0.100 . 1 . . . . 33 ASN HN . 16575 1 228 . 1 1 33 33 ASN HA H 1 4.197 0.100 . 1 . . . . 33 ASN HA . 16575 1 229 . 1 1 33 33 ASN HB2 H 1 3.146 0.100 . 1 . . . . 33 ASN HB2 . 16575 1 230 . 1 1 33 33 ASN HB3 H 1 2.488 0.100 . 1 . . . . 33 ASN HB3 . 16575 1 231 . 1 1 33 33 ASN HD21 H 1 7.841 0.100 . 2 . . . . 33 ASN HD21 . 16575 1 232 . 1 1 33 33 ASN HD22 H 1 7.806 0.100 . 2 . . . . 33 ASN HD22 . 16575 1 233 . 1 1 33 33 ASN N N 15 115.161 0.300 . 1 . . . . 33 ASN N . 16575 1 234 . 1 1 33 33 ASN ND2 N 15 118.383 0.300 . 1 . . . . 33 ASN ND2 . 16575 1 235 . 1 1 34 34 THR H H 1 6.347 0.100 . 1 . . . . 34 THR HN . 16575 1 236 . 1 1 34 34 THR HA H 1 4.040 0.100 . 1 . . . . 34 THR HA . 16575 1 237 . 1 1 34 34 THR HB H 1 4.020 0.100 . 1 . . . . 34 THR HB . 16575 1 238 . 1 1 34 34 THR HG21 H 1 0.921 0.100 . 1 . . . . 34 THR QG2 . 16575 1 239 . 1 1 34 34 THR HG22 H 1 0.921 0.100 . 1 . . . . 34 THR QG2 . 16575 1 240 . 1 1 34 34 THR HG23 H 1 0.921 0.100 . 1 . . . . 34 THR QG2 . 16575 1 241 . 1 1 34 34 THR N N 15 131.452 0.300 . 1 . . . . 34 THR N . 16575 1 242 . 1 1 35 35 LYS H H 1 7.563 0.100 . 1 . . . . 35 LYS HN . 16575 1 243 . 1 1 35 35 LYS HA H 1 2.107 0.100 . 1 . . . . 35 LYS HA . 16575 1 244 . 1 1 35 35 LYS HB2 H 1 1.649 0.100 . 1 . . . . 35 LYS HB2 . 16575 1 245 . 1 1 35 35 LYS HB3 H 1 0.618 0.100 . 1 . . . . 35 LYS HB3 . 16575 1 246 . 1 1 35 35 LYS HD2 H 1 1.295 0.100 . 2 . . . . 35 LYS HD2 . 16575 1 247 . 1 1 35 35 LYS HD3 H 1 0.550 0.100 . 2 . . . . 35 LYS HD3 . 16575 1 248 . 1 1 35 35 LYS HE3 H 1 2.776 0.100 . 2 . . . . 35 LYS HE3 . 16575 1 249 . 1 1 35 35 LYS HG3 H 1 0.808 0.100 . 2 . . . . 35 LYS HG3 . 16575 1 250 . 1 1 35 35 LYS N N 15 119.279 0.300 . 1 . . . . 35 LYS N . 16575 1 251 . 1 1 36 36 THR H H 1 7.2485 0.100 . 1 . . . . 36 THR HN . 16575 1 252 . 1 1 36 36 THR HA H 1 4.5415 0.100 . 1 . . . . 36 THR HA . 16575 1 253 . 1 1 36 36 THR HB H 1 3.8885 0.100 . 1 . . . . 36 THR HB . 16575 1 254 . 1 1 36 36 THR HG21 H 1 0.848 0.100 . 1 . . . . 36 THR QG2 . 16575 1 255 . 1 1 36 36 THR HG22 H 1 0.848 0.100 . 1 . . . . 36 THR QG2 . 16575 1 256 . 1 1 36 36 THR HG23 H 1 0.848 0.100 . 1 . . . . 36 THR QG2 . 16575 1 257 . 1 1 36 36 THR N N 15 107.676 0.300 . 1 . . . . 36 THR N . 16575 1 258 . 1 1 37 37 THR H H 1 8.052 0.100 . 1 . . . . 37 THR HN . 16575 1 259 . 1 1 37 37 THR HA H 1 5.3515 0.100 . 1 . . . . 37 THR HA . 16575 1 260 . 1 1 37 37 THR HB H 1 3.942 0.100 . 1 . . . . 37 THR HB . 16575 1 261 . 1 1 37 37 THR HG21 H 1 1.006 0.100 . 1 . . . . 37 THR QG2 . 16575 1 262 . 1 1 37 37 THR HG22 H 1 1.006 0.100 . 1 . . . . 37 THR QG2 . 16575 1 263 . 1 1 37 37 THR HG23 H 1 1.006 0.100 . 1 . . . . 37 THR QG2 . 16575 1 264 . 1 1 37 37 THR N N 15 109.315 0.300 . 1 . . . . 37 THR N . 16575 1 265 . 1 1 38 38 THR H H 1 9.0885 0.100 . 1 . . . . 38 THR HN . 16575 1 266 . 1 1 38 38 THR HA H 1 4.6015 0.010 . 1 . . . . 38 THR HA . 16575 1 267 . 1 1 38 38 THR HB H 1 4.310 0.100 . 1 . . . . 38 THR HB . 16575 1 268 . 1 1 38 38 THR HG21 H 1 1.526 0.004 . 1 . . . . 38 THR QG2 . 16575 1 269 . 1 1 38 38 THR HG22 H 1 1.526 0.004 . 1 . . . . 38 THR QG2 . 16575 1 270 . 1 1 38 38 THR HG23 H 1 1.526 0.004 . 1 . . . . 38 THR QG2 . 16575 1 271 . 1 1 38 38 THR N N 15 113.743 0.300 . 1 . . . . 38 THR N . 16575 1 272 . 1 1 39 39 TRP H H 1 8.9645 0.100 . 1 . . . . 39 TRP HN . 16575 1 273 . 1 1 39 39 TRP HA H 1 5.2465 0.100 . 1 . . . . 39 TRP HA . 16575 1 274 . 1 1 39 39 TRP HB2 H 1 3.559 0.100 . 1 . . . . 39 TRP HB2 . 16575 1 275 . 1 1 39 39 TRP HB3 H 1 3.059 0.100 . 1 . . . . 39 TRP HB3 . 16575 1 276 . 1 1 39 39 TRP HD1 H 1 7.18 0.100 . 1 . . . . 39 TRP HD1 . 16575 1 277 . 1 1 39 39 TRP HE1 H 1 10.03 0.100 . 1 . . . . 39 TRP HE1 . 16575 1 278 . 1 1 39 39 TRP HE3 H 1 8.186 0.100 . 1 . . . . 39 TRP HE3 . 16575 1 279 . 1 1 39 39 TRP HH2 H 1 6.814 0.100 . 1 . . . . 39 TRP HH2 . 16575 1 280 . 1 1 39 39 TRP HZ2 H 1 6.8825 0.100 . 1 . . . . 39 TRP HZ2 . 16575 1 281 . 1 1 39 39 TRP HZ3 H 1 6.812 0.100 . 1 . . . . 39 TRP HZ3 . 16575 1 282 . 1 1 39 39 TRP N N 15 125.583 0.300 . 1 . . . . 39 TRP N . 16575 1 283 . 1 1 39 39 TRP NE1 N 15 128.374 0.300 . 1 . . . . 39 TRP NE1 . 16575 1 284 . 1 1 40 40 GLU H H 1 8.7775 0.100 . 1 . . . . 40 GLU HN . 16575 1 285 . 1 1 40 40 GLU HA H 1 4.075 0.100 . 1 . . . . 40 GLU HA . 16575 1 286 . 1 1 40 40 GLU HB2 H 1 2.125 0.100 . 1 . . . . 40 GLU HB2 . 16575 1 287 . 1 1 40 40 GLU HB3 H 1 1.751 0.100 . 1 . . . . 40 GLU HB3 . 16575 1 288 . 1 1 40 40 GLU HG2 H 1 1.992 0.100 . 2 . . . . 40 GLU HG2 . 16575 1 289 . 1 1 40 40 GLU HG3 H 1 1.809 0.100 . 2 . . . . 40 GLU HG3 . 16575 1 290 . 1 1 40 40 GLU N N 15 120.468 0.300 . 1 . . . . 40 GLU N . 16575 1 291 . 1 1 41 41 ASP H H 1 8.1085 0.100 . 1 . . . . 41 ASP HN . 16575 1 292 . 1 1 41 41 ASP HA H 1 2.235 0.100 . 1 . . . . 41 ASP HA . 16575 1 293 . 1 1 41 41 ASP HB2 H 1 2.397 0.100 . 1 . . . . 41 ASP HB2 . 16575 1 294 . 1 1 41 41 ASP HB3 H 1 2.028 0.100 . 1 . . . . 41 ASP HB3 . 16575 1 295 . 1 1 41 41 ASP N N 15 126.890 0.300 . 1 . . . . 41 ASP N . 16575 1 296 . 1 1 42 42 PRO HA H 1 3.7865 0.100 . 1 . . . . 42 PRO HA . 16575 1 297 . 1 1 42 42 PRO HB2 H 1 0.784 0.100 . 1 . . . . 42 PRO HB2 . 16575 1 298 . 1 1 42 42 PRO HB3 H 1 0.763 0.100 . 1 . . . . 42 PRO HB3 . 16575 1 299 . 1 1 42 42 PRO HD2 H 1 2.742 0.100 . 2 . . . . 42 PRO HD2 . 16575 1 300 . 1 1 42 42 PRO HD3 H 1 2.6375 0.100 . 2 . . . . 42 PRO HD3 . 16575 1 301 . 1 1 42 42 PRO HG2 H 1 0.416 0.100 . 2 . . . . 42 PRO HG2 . 16575 1 302 . 1 1 42 42 PRO HG3 H 1 -0.0075 0.100 . 2 . . . . 42 PRO HG3 . 16575 1 303 . 1 1 43 43 ARG H H 1 8.281 0.100 . 1 . . . . 43 ARG HN . 16575 1 304 . 1 1 43 43 ARG HA H 1 3.677 0.100 . 1 . . . . 43 ARG HA . 16575 1 305 . 1 1 43 43 ARG HB2 H 1 1.406 0.100 . 1 . . . . 43 ARG HB2 . 16575 1 306 . 1 1 43 43 ARG HB3 H 1 1.023 0.100 . 1 . . . . 43 ARG HB3 . 16575 1 307 . 1 1 43 43 ARG HD2 H 1 2.786 0.100 . 2 . . . . 43 ARG HD2 . 16575 1 308 . 1 1 43 43 ARG HD3 H 1 2.744 0.100 . 2 . . . . 43 ARG HD3 . 16575 1 309 . 1 1 43 43 ARG HE H 1 8.655 0.100 . 1 . . . . 43 ARG HE . 16575 1 310 . 1 1 43 43 ARG HG2 H 1 1.667 0.100 . 2 . . . . 43 ARG HG2 . 16575 1 311 . 1 1 43 43 ARG HG3 H 1 1.575 0.100 . 2 . . . . 43 ARG HG3 . 16575 1 312 . 1 1 43 43 ARG HH21 H 1 6.654 0.100 . 2 . . . . 43 ARG HH21 . 16575 1 313 . 1 1 43 43 ARG HH22 H 1 7.060 0.100 . 2 . . . . 43 ARG HH22 . 16575 1 314 . 1 1 43 43 ARG N N 15 118.881 0.300 . 1 . . . . 43 ARG N . 16575 1 315 . 1 1 44 44 LEU H H 1 7.128 0.100 . 1 . . . . 44 LEU HN . 16575 1 316 . 1 1 44 44 LEU HA H 1 4.0285 0.100 . 1 . . . . 44 LEU HA . 16575 1 317 . 1 1 44 44 LEU HB2 H 1 1.460 0.100 . 1 . . . . 44 LEU HB2 . 16575 1 318 . 1 1 44 44 LEU HB3 H 1 1.376 0.100 . 1 . . . . 44 LEU HB3 . 16575 1 319 . 1 1 44 44 LEU HD11 H 1 0.753 0.100 . 1 . . . . 44 LEU QD1 . 16575 1 320 . 1 1 44 44 LEU HD12 H 1 0.753 0.100 . 1 . . . . 44 LEU QD1 . 16575 1 321 . 1 1 44 44 LEU HD13 H 1 0.753 0.100 . 1 . . . . 44 LEU QD1 . 16575 1 322 . 1 1 44 44 LEU HD21 H 1 0.597 0.100 . 1 . . . . 44 LEU QD2 . 16575 1 323 . 1 1 44 44 LEU HD22 H 1 0.597 0.100 . 1 . . . . 44 LEU QD2 . 16575 1 324 . 1 1 44 44 LEU HD23 H 1 0.597 0.100 . 1 . . . . 44 LEU QD2 . 16575 1 325 . 1 1 44 44 LEU HG H 1 1.201 0.100 . 1 . . . . 44 LEU HG . 16575 1 326 . 1 1 44 44 LEU N N 15 117.443 0.300 . 1 . . . . 44 LEU N . 16575 1 327 . 1 1 45 45 LYS H H 1 7.331 0.100 . 1 . . . . 45 LYS HN . 16575 1 328 . 1 1 45 45 LYS HA H 1 4.041 0.100 . 1 . . . . 45 LYS HA . 16575 1 329 . 1 1 45 45 LYS HB2 H 1 1.572 0.100 . 1 . . . . 45 LYS HB2 . 16575 1 330 . 1 1 45 45 LYS HB3 H 1 1.440 0.100 . 1 . . . . 45 LYS HB3 . 16575 1 331 . 1 1 45 45 LYS HD3 H 1 1.412 0.100 . 2 . . . . 45 LYS HD3 . 16575 1 332 . 1 1 45 45 LYS HE3 H 1 2.741 0.100 . 2 . . . . 45 LYS HE3 . 16575 1 333 . 1 1 45 45 LYS HG2 H 1 1.161 0.100 . 2 . . . . 45 LYS HG2 . 16575 1 334 . 1 1 45 45 LYS HG3 H 1 1.093 0.100 . 2 . . . . 45 LYS HG3 . 16575 1 335 . 1 1 45 45 LYS N N 15 120.003 0.300 . 1 . . . . 45 LYS N . 16575 1 336 . 1 1 46 46 ILE H H 1 7.9455 0.100 . 1 . . . . 46 ILE HN . 16575 1 337 . 1 1 46 46 ILE HA H 1 4.196 0.100 . 1 . . . . 46 ILE HA . 16575 1 338 . 1 1 46 46 ILE HB H 1 1.626 0.100 . 1 . . . . 46 ILE HB . 16575 1 339 . 1 1 46 46 ILE HD11 H 1 0.623 0.100 . 1 . . . . 46 ILE QD1 . 16575 1 340 . 1 1 46 46 ILE HD12 H 1 0.623 0.100 . 1 . . . . 46 ILE QD1 . 16575 1 341 . 1 1 46 46 ILE HD13 H 1 0.623 0.100 . 1 . . . . 46 ILE QD1 . 16575 1 342 . 1 1 46 46 ILE HG12 H 1 1.294 0.100 . 2 . . . . 46 ILE HG12 . 16575 1 343 . 1 1 46 46 ILE HG13 H 1 0.937 0.100 . 2 . . . . 46 ILE HG13 . 16575 1 344 . 1 1 46 46 ILE HG21 H 1 0.734 0.100 . 1 . . . . 46 ILE QG2 . 16575 1 345 . 1 1 46 46 ILE HG22 H 1 0.734 0.100 . 1 . . . . 46 ILE QG2 . 16575 1 346 . 1 1 46 46 ILE HG23 H 1 0.734 0.100 . 1 . . . . 46 ILE QG2 . 16575 1 347 . 1 1 46 46 ILE N N 15 124.255 0.300 . 1 . . . . 46 ILE N . 16575 1 348 . 1 1 47 47 PRO HA H 1 4.171 0.100 . 1 . . . . 47 PRO HA . 16575 1 349 . 1 1 47 47 PRO HB2 H 1 1.839 0.100 . 1 . . . . 47 PRO HB2 . 16575 1 350 . 1 1 47 47 PRO HB3 H 1 2.0775 0.100 . 1 . . . . 47 PRO HB3 . 16575 1 351 . 1 1 47 47 PRO HD2 H 1 3.696 0.100 . 2 . . . . 47 PRO HD2 . 16575 1 352 . 1 1 47 47 PRO HD3 H 1 3.457 0.100 . 2 . . . . 47 PRO HD3 . 16575 1 353 . 1 1 47 47 PRO HG3 H 1 1.766 0.100 . 2 . . . . 47 PRO HG3 . 16575 1 354 . 1 1 48 48 ALA H H 1 8.3635 0.100 . 1 . . . . 48 ALA HN . 16575 1 355 . 1 1 48 48 ALA HA H 1 4.047 0.100 . 1 . . . . 48 ALA HA . 16575 1 356 . 1 1 48 48 ALA HB1 H 1 1.175 0.100 . 1 . . . . 48 ALA QB . 16575 1 357 . 1 1 48 48 ALA HB2 H 1 1.175 0.100 . 1 . . . . 48 ALA QB . 16575 1 358 . 1 1 48 48 ALA HB3 H 1 1.175 0.100 . 1 . . . . 48 ALA QB . 16575 1 359 . 1 1 48 48 ALA N N 15 125.145 0.300 . 1 . . . . 48 ALA N . 16575 1 360 . 1 1 49 49 HIS H H 1 7.8775 0.100 . 1 . . . . 49 HIS HN . 16575 1 361 . 1 1 49 49 HIS HA H 1 4.273 0.100 . 1 . . . . 49 HIS HA . 16575 1 362 . 1 1 49 49 HIS HB2 H 1 3.022 0.100 . 1 . . . . 49 HIS HB2 . 16575 1 363 . 1 1 49 49 HIS HB3 H 1 2.895 0.100 . 1 . . . . 49 HIS HB3 . 16575 1 364 . 1 1 49 49 HIS N N 15 122.616 0.300 . 1 . . . . 49 HIS N . 16575 1 365 . 2 2 1 1 ILE H H 1 8.022 0.100 . 1 . . . . 109 ILE HN . 16575 1 366 . 2 2 1 1 ILE HA H 1 3.899 0.100 . 1 . . . . 109 ILE HA . 16575 1 367 . 2 2 1 1 ILE HB H 1 1.599 0.100 . 1 . . . . 109 ILE HB . 16575 1 368 . 2 2 1 1 ILE HD11 H 1 0.672 0.100 . 1 . . . . 109 ILE QD1 . 16575 1 369 . 2 2 1 1 ILE HD12 H 1 0.672 0.100 . 1 . . . . 109 ILE QD1 . 16575 1 370 . 2 2 1 1 ILE HD13 H 1 0.672 0.100 . 1 . . . . 109 ILE QD1 . 16575 1 371 . 2 2 1 1 ILE HG12 H 1 1.291 0.100 . 2 . . . . 109 ILE HG12 . 16575 1 372 . 2 2 1 1 ILE HG13 H 1 0.991 0.100 . 2 . . . . 109 ILE HG13 . 16575 1 373 . 2 2 1 1 ILE HG21 H 1 0.697 0.100 . 1 . . . . 109 ILE QG2 . 16575 1 374 . 2 2 1 1 ILE HG22 H 1 0.697 0.100 . 1 . . . . 109 ILE QG2 . 16575 1 375 . 2 2 1 1 ILE HG23 H 1 0.697 0.100 . 1 . . . . 109 ILE QG2 . 16575 1 376 . 2 2 2 2 LEU H H 1 8.231 0.100 . 1 . . . . 110 LEU HN . 16575 1 377 . 2 2 2 2 LEU HA H 1 4.484 0.100 . 1 . . . . 110 LEU HA . 16575 1 378 . 2 2 2 2 LEU HB2 H 1 1.509 0.100 . 1 . . . . 110 LEU HB2 . 16575 1 379 . 2 2 2 2 LEU HB3 H 1 1.448 0.100 . 1 . . . . 110 LEU HB3 . 16575 1 380 . 2 2 2 2 LEU HD11 H 1 0.755 0.100 . 2 . . . . 110 LEU QD1 . 16575 1 381 . 2 2 2 2 LEU HD12 H 1 0.755 0.100 . 2 . . . . 110 LEU QD1 . 16575 1 382 . 2 2 2 2 LEU HD13 H 1 0.755 0.100 . 2 . . . . 110 LEU QD1 . 16575 1 383 . 2 2 2 2 LEU HD21 H 1 0.716 0.100 . 2 . . . . 110 LEU QD2 . 16575 1 384 . 2 2 2 2 LEU HD22 H 1 0.716 0.100 . 2 . . . . 110 LEU QD2 . 16575 1 385 . 2 2 2 2 LEU HD23 H 1 0.716 0.100 . 2 . . . . 110 LEU QD2 . 16575 1 386 . 2 2 2 2 LEU HG H 1 1.383 0.100 . 1 . . . . 110 LEU HG . 16575 1 387 . 2 2 3 3 PRO HA H 1 4.313 0.100 . 1 . . . . 111 PRO HA . 16575 1 388 . 2 2 3 3 PRO HB2 H 1 2.135 0.100 . 2 . . . . 111 PRO HB2 . 16575 1 389 . 2 2 3 3 PRO HB3 H 1 1.856 0.100 . 2 . . . . 111 PRO HB3 . 16575 1 390 . 2 2 3 3 PRO HD2 H 1 3.698 0.100 . 2 . . . . 111 PRO HD2 . 16575 1 391 . 2 2 3 3 PRO HD3 H 1 3.499 0.100 . 2 . . . . 111 PRO HD3 . 16575 1 392 . 2 2 3 3 PRO HG2 H 1 1.767 0.100 . 2 . . . . 111 PRO HG2 . 16575 1 393 . 2 2 3 3 PRO HG3 H 1 1.737 0.100 . 2 . . . . 111 PRO HG3 . 16575 1 394 . 2 2 4 4 THR H H 1 8.043 0.100 . 1 . . . . 112 THR HN . 16575 1 395 . 2 2 4 4 THR HA H 1 4.086 0.100 . 1 . . . . 112 THR HA . 16575 1 396 . 2 2 4 4 THR HB H 1 3.964 0.100 . 1 . . . . 112 THR HB . 16575 1 397 . 2 2 4 4 THR HG21 H 1 1.042 0.100 . 1 . . . . 112 THR QG2 . 16575 1 398 . 2 2 4 4 THR HG22 H 1 1.042 0.100 . 1 . . . . 112 THR QG2 . 16575 1 399 . 2 2 4 4 THR HG23 H 1 1.042 0.100 . 1 . . . . 112 THR QG2 . 16575 1 400 . 2 2 5 5 ALA H H 1 8.187 0.100 . 1 . . . . 113 ALA HN . 16575 1 401 . 2 2 5 5 ALA HA H 1 4.441 0.100 . 1 . . . . 113 ALA HA . 16575 1 402 . 2 2 5 5 ALA HB1 H 1 1.15725 0.100 . 1 . . . . 113 ALA QB . 16575 1 403 . 2 2 5 5 ALA HB2 H 1 1.15725 0.100 . 1 . . . . 113 ALA QB . 16575 1 404 . 2 2 5 5 ALA HB3 H 1 1.15725 0.100 . 1 . . . . 113 ALA QB . 16575 1 405 . 2 2 6 6 PRO HA H 1 4.34225 0.100 . 1 . . . . 114 PRO HA . 16575 1 406 . 2 2 6 6 PRO HB2 H 1 1.782 0.100 . 2 . . . . 114 PRO HB2 . 16575 1 407 . 2 2 6 6 PRO HB3 H 1 1.692 0.100 . 2 . . . . 114 PRO HB3 . 16575 1 408 . 2 2 6 6 PRO HD2 H 1 3.59075 0.100 . 2 . . . . 114 PRO HD2 . 16575 1 409 . 2 2 6 6 PRO HD3 H 1 3.38125 0.100 . 2 . . . . 114 PRO HD3 . 16575 1 410 . 2 2 6 6 PRO HG3 H 1 1.806 0.100 . 2 . . . . 114 PRO HG3 . 16575 1 411 . 2 2 7 7 PRO HA H 1 4.145 0.100 . 1 . . . . 115 PRO HA . 16575 1 412 . 2 2 7 7 PRO HB2 H 1 2.031 0.100 . 2 . . . . 115 PRO HB2 . 16575 1 413 . 2 2 7 7 PRO HB3 H 1 1.766 0.100 . 2 . . . . 115 PRO HB3 . 16575 1 414 . 2 2 7 7 PRO HD2 H 1 3.554 0.100 . 2 . . . . 115 PRO HD2 . 16575 1 415 . 2 2 7 7 PRO HD3 H 1 3.401 0.100 . 2 . . . . 115 PRO HD3 . 16575 1 416 . 2 2 7 7 PRO HG2 H 1 1.689 0.100 . 2 . . . . 115 PRO HG2 . 16575 1 417 . 2 2 7 7 PRO HG3 H 1 1.567 0.100 . 2 . . . . 115 PRO HG3 . 16575 1 418 . 2 2 8 8 GLU H H 1 8.358 0.100 . 1 . . . . 116 GLU HN . 16575 1 419 . 2 2 8 8 GLU HA H 1 3.977 0.100 . 1 . . . . 116 GLU HA . 16575 1 420 . 2 2 8 8 GLU HB2 H 1 1.771 0.100 . 2 . . . . 116 GLU HB2 . 16575 1 421 . 2 2 8 8 GLU HB3 H 1 1.703 0.100 . 2 . . . . 116 GLU HB3 . 16575 1 422 . 2 2 8 8 GLU HG2 H 1 2.062 0.100 . 2 . . . . 116 GLU HG2 . 16575 1 423 . 2 2 8 8 GLU HG3 H 1 1.985 0.100 . 2 . . . . 116 GLU HG3 . 16575 1 424 . 2 2 9 9 TYR H H 1 8.123 0.100 . 1 . . . . 117 TYR HN . 16575 1 425 . 2 2 9 9 TYR HA H 1 4.308 0.100 . 1 . . . . 117 TYR HA . 16575 1 426 . 2 2 9 9 TYR HB2 H 1 2.93825 0.100 . 2 . . . . 117 TYR HB2 . 16575 1 427 . 2 2 9 9 TYR HB3 H 1 2.915 0.100 . 2 . . . . 117 TYR HB3 . 16575 1 428 . 2 2 9 9 TYR HD1 H 1 6.879 0.100 . 3 . . . . 117 TYR QD . 16575 1 429 . 2 2 9 9 TYR HD2 H 1 6.879 0.100 . 3 . . . . 117 TYR QD . 16575 1 430 . 2 2 9 9 TYR HE1 H 1 6.589 0.100 . 3 . . . . 117 TYR QE . 16575 1 431 . 2 2 9 9 TYR HE2 H 1 6.589 0.100 . 3 . . . . 117 TYR QE . 16575 1 432 . 2 2 10 10 MET H H 1 7.944 0.100 . 1 . . . . 118 MET HN . 16575 1 433 . 2 2 10 10 MET HA H 1 4.225 0.100 . 1 . . . . 118 MET HA . 16575 1 434 . 2 2 10 10 MET HB2 H 1 1.821 0.100 . 2 . . . . 118 MET HB2 . 16575 1 435 . 2 2 10 10 MET HB3 H 1 1.714 0.100 . 2 . . . . 118 MET HB3 . 16575 1 436 . 2 2 10 10 MET HG2 H 1 2.31 0.100 . 2 . . . . 118 MET HG2 . 16575 1 437 . 2 2 10 10 MET HG3 H 1 2.246 0.100 . 2 . . . . 118 MET HG3 . 16575 1 438 . 2 2 11 11 GLU H H 1 8.126 0.100 . 1 . . . . 119 GLU HN . 16575 1 439 . 2 2 11 11 GLU HA H 1 3.96 0.100 . 1 . . . . 119 GLU HA . 16575 1 440 . 2 2 11 11 GLU HB2 H 1 1.846 0.100 . 2 . . . . 119 GLU HB2 . 16575 1 441 . 2 2 11 11 GLU HB3 H 1 1.757 0.100 . 2 . . . . 119 GLU HB3 . 16575 1 442 . 2 2 11 11 GLU HG2 H 1 2.089 0.100 . 2 . . . . 119 GLU HG2 . 16575 1 443 . 2 2 11 11 GLU HG3 H 1 1.381 0.100 . 2 . . . . 119 GLU HG3 . 16575 1 stop_ save_