data_16574 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16574 _Entry.Title ; HUMAN NEDD4 3RD WW DOMAIN COMPLEX WITH THE HUMAN T-CELL LEUKEMIA VIRUS 1 GAG-PRO POLIPROTEIN DERIVED PEPTIDE SDPQIPPPYVEP ; _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 . . . 16574 2 Irene Luque . . . 16574 3 Maria Macias . J. . 16574 4 Francisco Blanco . J. . 16574 5 Eva Cobos . S. . 16574 6 Roman Bonet . . . 16574 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' . 16574 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID COMPLEX . 16574 HTLV1 . 16574 'HUMAN MODULAR DOMAIN' . 16574 NEDD4 . 16574 'WW DOMAIN' . 16574 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16574 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 122 16574 '15N chemical shifts' 46 16574 '1H chemical shifts' 399 16574 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 . 16574 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16575 NEDD4-VP40 16574 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16574 _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 HUMAN T-CELL LEUKEMIA VIRUS GAP-PRO POLIPROTEIN 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 . . . 16574 1 2 Irene Luque . . . 16574 1 3 'Maria Jesus' Macias . . . 16574 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16574 _Assembly.ID 1 _Assembly.Name 'NEDD4 3RD WW DOMAIN/HUMAN T-CELL LEUKEMIA VIRUS 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 3RD WW' 1 $PROTEIN A . yes native no no . . . 16574 1 2 'T-CELL LEUKEMIA VIRUS' 2 $PEPTIDE B . yes native no no . . . 16574 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PROTEIN _Entity.Sf_category entity _Entity.Sf_framecode PROTEIN _Entity.Entry_ID 16574 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PROTEIN _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 4100.688 _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 16575 . NEDD4-WW3 . . . . . 100.00 49 100.00 100.00 2.68e-27 . . . . 16574 1 2 no BMRB 18971 . Nedd4_WW3*_domain . . . . . 83.67 43 97.56 100.00 9.16e-21 . . . . 16574 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 . . . . 16574 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 . . . . 16574 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 . . . . 16574 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 . . . . 16574 1 7 no REF XP_011758823 . "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Macaca nemestrina]" . . . . . 91.84 1335 100.00 100.00 1.89e-23 . . . . 16574 1 8 no REF XP_012325247 . "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Aotus nancymaae]" . . . . . 91.84 890 97.78 97.78 8.17e-22 . . . . 16574 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 . 16574 1 2 2 ALA . 16574 1 3 3 MET . 16574 1 4 4 GLY . 16574 1 5 5 PRO . 16574 1 6 6 SER . 16574 1 7 7 GLU . 16574 1 8 8 ILE . 16574 1 9 9 GLU . 16574 1 10 10 GLN . 16574 1 11 11 GLY . 16574 1 12 12 PHE . 16574 1 13 13 LEU . 16574 1 14 14 PRO . 16574 1 15 15 LYS . 16574 1 16 16 GLY . 16574 1 17 17 TRP . 16574 1 18 18 GLU . 16574 1 19 19 VAL . 16574 1 20 20 ARG . 16574 1 21 21 HIS . 16574 1 22 22 ALA . 16574 1 23 23 PRO . 16574 1 24 24 ASN . 16574 1 25 25 GLY . 16574 1 26 26 ARG . 16574 1 27 27 PRO . 16574 1 28 28 PHE . 16574 1 29 29 PHE . 16574 1 30 30 ILE . 16574 1 31 31 ASP . 16574 1 32 32 HIS . 16574 1 33 33 ASN . 16574 1 34 34 THR . 16574 1 35 35 LYS . 16574 1 36 36 THR . 16574 1 37 37 THR . 16574 1 38 38 THR . 16574 1 39 39 TRP . 16574 1 40 40 GLU . 16574 1 41 41 ASP . 16574 1 42 42 PRO . 16574 1 43 43 ARG . 16574 1 44 44 LEU . 16574 1 45 45 LYS . 16574 1 46 46 ILE . 16574 1 47 47 PRO . 16574 1 48 48 ALA . 16574 1 49 49 HIS . 16574 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 16574 1 . ALA 2 2 16574 1 . MET 3 3 16574 1 . GLY 4 4 16574 1 . PRO 5 5 16574 1 . SER 6 6 16574 1 . GLU 7 7 16574 1 . ILE 8 8 16574 1 . GLU 9 9 16574 1 . GLN 10 10 16574 1 . GLY 11 11 16574 1 . PHE 12 12 16574 1 . LEU 13 13 16574 1 . PRO 14 14 16574 1 . LYS 15 15 16574 1 . GLY 16 16 16574 1 . TRP 17 17 16574 1 . GLU 18 18 16574 1 . VAL 19 19 16574 1 . ARG 20 20 16574 1 . HIS 21 21 16574 1 . ALA 22 22 16574 1 . PRO 23 23 16574 1 . ASN 24 24 16574 1 . GLY 25 25 16574 1 . ARG 26 26 16574 1 . PRO 27 27 16574 1 . PHE 28 28 16574 1 . PHE 29 29 16574 1 . ILE 30 30 16574 1 . ASP 31 31 16574 1 . HIS 32 32 16574 1 . ASN 33 33 16574 1 . THR 34 34 16574 1 . LYS 35 35 16574 1 . THR 36 36 16574 1 . THR 37 37 16574 1 . THR 38 38 16574 1 . TRP 39 39 16574 1 . GLU 40 40 16574 1 . ASP 41 41 16574 1 . PRO 42 42 16574 1 . ARG 43 43 16574 1 . LEU 44 44 16574 1 . LYS 45 45 16574 1 . ILE 46 46 16574 1 . PRO 47 47 16574 1 . ALA 48 48 16574 1 . HIS 49 49 16574 1 stop_ save_ save_PEPTIDE _Entity.Sf_category entity _Entity.Sf_framecode PEPTIDE _Entity.Entry_ID 16574 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PEPTIDE _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 ; SDPQIPPPYVEP ; _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 1039.193 _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 SER . 16574 2 2 110 ASP . 16574 2 3 111 PRO . 16574 2 4 112 GLN . 16574 2 5 113 ILE . 16574 2 6 114 PRO . 16574 2 7 115 PRO . 16574 2 8 116 PRO . 16574 2 9 117 TYR . 16574 2 10 118 VAL . 16574 2 11 119 GLU . 16574 2 12 120 PRO . 16574 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 . SER 1 1 16574 2 . ASP 2 2 16574 2 . PRO 3 3 16574 2 . GLN 4 4 16574 2 . ILE 5 5 16574 2 . PRO 6 6 16574 2 . PRO 7 7 16574 2 . PRO 8 8 16574 2 . TYR 9 9 16574 2 . VAL 10 10 16574 2 . GLU 11 11 16574 2 . PRO 12 12 16574 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 16574 _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' 16574 1 2 2 $PEPTIDE . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 16574 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 16574 _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' 'E. coli' . 562 Escherichia coli 'E. Coli BL21' BL21(DE3) . . . . pETM11 . . . 16574 1 2 2 $PEPTIDE . 'obtained from a vendor' . . . . . . . . . . . . . . . . 16574 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15Nsample _Sample.Sf_category sample _Sample.Sf_framecode 15Nsample _Sample.Entry_ID 16574 _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 . . . . 16574 1 2 PEPTIDE 'natural abundance' . . 2 $PEPTIDE . . 3 . . mM . . . . 16574 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16574 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . v/v . . . . 16574 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16574 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16574 1 stop_ save_ save_15N13Csample _Sample.Sf_category sample _Sample.Sf_framecode 15N13Csample _Sample.Entry_ID 16574 _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 . . 1 . . mM . . . . 16574 2 2 PEPTIDE 'natural abundance' . . 2 $PEPTIDE . . 3 . . mM . . . . 16574 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16574 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . v/v . . . . 16574 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16574 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16574 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 16574 _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 16574 1 pressure 1 . atm 16574 1 temperature 288 . K 16574 1 stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 16574 _Software.ID 1 _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' . . 16574 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16574 1 'structure solution' 16574 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16574 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16574 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16574 2 'data analysis' 16574 2 'peak picking' 16574 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16574 _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' . . 16574 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16574 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16574 _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, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16574 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16574 4 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 16574 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16574 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16574 _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 . 600 . . . 16574 1 2 spectrometer_2 Bruker Avance . 700 . . . 16574 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 16574 _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 . . . . . . . . . . . . . . . . . . . . . 16574 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $15Nsample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $15Nsample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $15N13Csample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 1 5 '3D HNCACB' no . . . . . . . . . . 2 $15N13Csample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $15N13Csample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15Nsample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $15N13Csample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $15Nsample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16574 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 16574 _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 . . . . . . . . . 16574 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16574 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16574 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 16574 _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' . . . 16574 1 2 '2D 1H-1H TOCSY' . . . 16574 1 3 '2D 1H-1H NOESY' . . . 16574 1 6 '3D HCCH-TOCSY' . . . 16574 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 4.288 0.100 . 1 . . . . 5 PRO HA . 16574 1 2 . 1 1 5 5 PRO HB2 H 1 2.162 0.100 . 1 . . . . 5 PRO HB2 . 16574 1 3 . 1 1 5 5 PRO HB3 H 1 1.99475 0.100 . 1 . . . . 5 PRO HB3 . 16574 1 4 . 1 1 5 5 PRO HD2 H 1 3.775 0.100 . 2 . . . . 5 PRO HD2 . 16574 1 5 . 1 1 5 5 PRO HD3 H 1 3.54575 0.100 . 2 . . . . 5 PRO HD3 . 16574 1 6 . 1 1 5 5 PRO HG2 H 1 1.911 0.100 . 2 . . . . 5 PRO HG2 . 16574 1 7 . 1 1 5 5 PRO HG3 H 1 1.88725 0.100 . 2 . . . . 5 PRO HG3 . 16574 1 8 . 1 1 5 5 PRO CA C 13 61.932 0.300 . 1 . . . . 5 PRO CA . 16574 1 9 . 1 1 5 5 PRO CB C 13 29.847 0.300 . 1 . . . . 5 PRO CB . 16574 1 10 . 1 1 5 5 PRO CD C 13 49.292 0.300 . 1 . . . . 5 PRO CD . 16574 1 11 . 1 1 5 5 PRO CG C 13 24.986 0.300 . 1 . . . . 5 PRO CG . 16574 1 12 . 1 1 6 6 SER H H 1 8.4615 0.100 . 1 . . . . 6 SER HN . 16574 1 13 . 1 1 6 6 SER HA H 1 4.35825 0.100 . 1 . . . . 6 SER HA . 16574 1 14 . 1 1 6 6 SER HB2 H 1 3.835 0.100 . 1 . . . . 6 SER HB2 . 16574 1 15 . 1 1 6 6 SER HB3 H 1 3.8135 0.100 . 1 . . . . 6 SER HB3 . 16574 1 16 . 1 1 6 6 SER CA C 13 57.070 0.300 . 1 . . . . 6 SER CA . 16574 1 17 . 1 1 6 6 SER CB C 13 61.932 0.300 . 1 . . . . 6 SER CB . 16574 1 18 . 1 1 6 6 SER N N 15 116.3945 0.300 . 1 . . . . 6 SER N . 16574 1 19 . 1 1 7 7 GLU H H 1 8.3955 0.100 . 1 . . . . 7 GLU HN . 16574 1 20 . 1 1 7 7 GLU HA H 1 4.177 0.100 . 1 . . . . 7 GLU HA . 16574 1 21 . 1 1 7 7 GLU HB2 H 1 1.886 0.100 . 1 . . . . 7 GLU HB2 . 16574 1 22 . 1 1 7 7 GLU HB3 H 1 1.895 0.100 . 1 . . . . 7 GLU HB3 . 16574 1 23 . 1 1 7 7 GLU HG2 H 1 2.177 0.100 . 2 . . . . 7 GLU HG2 . 16574 1 24 . 1 1 7 7 GLU HG3 H 1 2.0935 0.100 . 2 . . . . 7 GLU HG3 . 16574 1 25 . 1 1 7 7 GLU N N 15 122.7715 0.300 . 1 . . . . 7 GLU N . 16574 1 26 . 1 1 8 8 ILE H H 1 8.034 0.100 . 1 . . . . 8 ILE HN . 16574 1 27 . 1 1 8 8 ILE HA H 1 3.99975 0.100 . 1 . . . . 8 ILE HA . 16574 1 28 . 1 1 8 8 ILE HB H 1 1.74125 0.100 . 1 . . . . 8 ILE HB . 16574 1 29 . 1 1 8 8 ILE HD11 H 1 0.6975 0.100 . 1 . . . . 8 ILE QD1 . 16574 1 30 . 1 1 8 8 ILE HD12 H 1 0.6975 0.100 . 1 . . . . 8 ILE QD1 . 16574 1 31 . 1 1 8 8 ILE HD13 H 1 0.6975 0.100 . 1 . . . . 8 ILE QD1 . 16574 1 32 . 1 1 8 8 ILE HG12 H 1 1.37025 0.100 . 2 . . . . 8 ILE HG12 . 16574 1 33 . 1 1 8 8 ILE HG13 H 1 1.07925 0.100 . 2 . . . . 8 ILE HG13 . 16574 1 34 . 1 1 8 8 ILE HG21 H 1 0.78425 0.100 . 1 . . . . 8 ILE QG2 . 16574 1 35 . 1 1 8 8 ILE HG22 H 1 0.78425 0.100 . 1 . . . . 8 ILE QG2 . 16574 1 36 . 1 1 8 8 ILE HG23 H 1 0.78425 0.100 . 1 . . . . 8 ILE QG2 . 16574 1 37 . 1 1 8 8 ILE CA C 13 59.987 0.300 . 1 . . . . 8 ILE CA . 16574 1 38 . 1 1 8 8 ILE CB C 13 36.653 0.300 . 1 . . . . 8 ILE CB . 16574 1 39 . 1 1 8 8 ILE CD1 C 13 10.402 0.300 . 1 . . . . 8 ILE CD1 . 16574 1 40 . 1 1 8 8 ILE CG1 C 13 25.958 0.300 . 1 . . . . 8 ILE CG1 . 16574 1 41 . 1 1 8 8 ILE CG2 C 13 15.263 0.300 . 1 . . . . 8 ILE CG2 . 16574 1 42 . 1 1 8 8 ILE N N 15 120.66 0.300 . 1 . . . . 8 ILE N . 16574 1 43 . 1 1 9 9 GLU H H 1 8.202 0.100 . 1 . . . . 9 GLU HN . 16574 1 44 . 1 1 9 9 GLU HA H 1 4.1545 0.100 . 1 . . . . 9 GLU HA . 16574 1 45 . 1 1 9 9 GLU HB2 H 1 1.918 0.100 . 1 . . . . 9 GLU HB2 . 16574 1 46 . 1 1 9 9 GLU HB3 H 1 1.8855 0.100 . 1 . . . . 9 GLU HB3 . 16574 1 47 . 1 1 9 9 GLU HG2 H 1 2.260 0.100 . 2 . . . . 9 GLU HG2 . 16574 1 48 . 1 1 9 9 GLU HG3 H 1 2.1785 0.100 . 2 . . . . 9 GLU HG3 . 16574 1 49 . 1 1 9 9 GLU N N 15 124.2855 0.300 . 1 . . . . 9 GLU N . 16574 1 50 . 1 1 10 10 GLN H H 1 8.20325 0.100 . 1 . . . . 10 GLN HN . 16574 1 51 . 1 1 10 10 GLN HA H 1 4.15175 0.100 . 1 . . . . 10 GLN HA . 16574 1 52 . 1 1 10 10 GLN HB2 H 1 2.01575 0.100 . 1 . . . . 10 GLN HB2 . 16574 1 53 . 1 1 10 10 GLN HB3 H 1 1.85525 0.100 . 1 . . . . 10 GLN HB3 . 16574 1 54 . 1 1 10 10 GLN HE21 H 1 7.1045 0.100 . 2 . . . . 10 GLN HE21 . 16574 1 55 . 1 1 10 10 GLN HE22 H 1 7.179 0.100 . 2 . . . . 10 GLN HE22 . 16574 1 56 . 1 1 10 10 GLN HG2 H 1 2.264 0.100 . 2 . . . . 10 GLN HG2 . 16574 1 57 . 1 1 10 10 GLN HG3 H 1 2.21975 0.100 . 2 . . . . 10 GLN HG3 . 16574 1 58 . 1 1 10 10 GLN CA C 13 54.154 0.300 . 1 . . . . 10 GLN CA . 16574 1 59 . 1 1 10 10 GLN CB C 13 27.902 0.300 . 1 . . . . 10 GLN CB . 16574 1 60 . 1 1 10 10 GLN CG C 13 33.736 0.300 . 1 . . . . 10 GLN CG . 16574 1 61 . 1 1 10 10 GLN N N 15 120.6115 0.300 . 1 . . . . 10 GLN N . 16574 1 62 . 1 1 10 10 GLN NE2 N 15 112.7875 0.300 . 1 . . . . 10 GLN NE2 . 16574 1 63 . 1 1 11 11 GLY H H 1 8.135 0.100 . 1 . . . . 11 GLY HN . 16574 1 64 . 1 1 11 11 GLY HA2 H 1 3.765 0.100 . 2 . . . . 11 GLY HA1 . 16574 1 65 . 1 1 11 11 GLY HA3 H 1 3.7525 0.100 . 2 . . . . 11 GLY HA2 . 16574 1 66 . 1 1 11 11 GLY CA C 13 42.486 0.300 . 1 . . . . 11 GLY CA . 16574 1 67 . 1 1 11 11 GLY N N 15 108.6245 0.300 . 1 . . . . 11 GLY N . 16574 1 68 . 1 1 12 12 PHE H H 1 8.00475 0.100 . 1 . . . . 12 PHE HN . 16574 1 69 . 1 1 12 12 PHE HA H 1 4.53175 0.100 . 1 . . . . 12 PHE HA . 16574 1 70 . 1 1 12 12 PHE HB2 H 1 3.15425 0.100 . 1 . . . . 12 PHE HB2 . 16574 1 71 . 1 1 12 12 PHE HB3 H 1 2.88525 0.100 . 1 . . . . 12 PHE HB3 . 16574 1 72 . 1 1 12 12 PHE HD2 H 1 7.251 0.100 . 3 . . . . 12 PHE HD2 . 16574 1 73 . 1 1 12 12 PHE HE1 H 1 7.252 0.100 . 3 . . . . 12 PHE QE . 16574 1 74 . 1 1 12 12 PHE HE2 H 1 7.252 0.100 . 3 . . . . 12 PHE QE . 16574 1 75 . 1 1 12 12 PHE HZ H 1 7.203 0.100 . 1 . . . . 12 PHE HZ . 16574 1 76 . 1 1 12 12 PHE CA C 13 55.126 0.300 . 1 . . . . 12 PHE CA . 16574 1 77 . 1 1 12 12 PHE CB C 13 36.653 0.300 . 1 . . . . 12 PHE CB . 16574 1 78 . 1 1 12 12 PHE N N 15 119.3685 0.300 . 1 . . . . 12 PHE N . 16574 1 79 . 1 1 13 13 LEU H H 1 8.497 0.100 . 1 . . . . 13 LEU HN . 16574 1 80 . 1 1 13 13 LEU HA H 1 4.13925 0.100 . 1 . . . . 13 LEU HA . 16574 1 81 . 1 1 13 13 LEU HB2 H 1 1.609 0.100 . 1 . . . . 13 LEU HB2 . 16574 1 82 . 1 1 13 13 LEU HB3 H 1 1.6275 0.100 . 1 . . . . 13 LEU HB3 . 16574 1 83 . 1 1 13 13 LEU HD11 H 1 0.94225 0.100 . 2 . . . . 13 LEU QD1 . 16574 1 84 . 1 1 13 13 LEU HD12 H 1 0.94225 0.100 . 2 . . . . 13 LEU QD1 . 16574 1 85 . 1 1 13 13 LEU HD13 H 1 0.94225 0.100 . 2 . . . . 13 LEU QD1 . 16574 1 86 . 1 1 13 13 LEU HD21 H 1 0.739125 0.100 . 2 . . . . 13 LEU QD2 . 16574 1 87 . 1 1 13 13 LEU HD22 H 1 0.739125 0.100 . 2 . . . . 13 LEU QD2 . 16574 1 88 . 1 1 13 13 LEU HD23 H 1 0.739125 0.100 . 2 . . . . 13 LEU QD2 . 16574 1 89 . 1 1 13 13 LEU HG H 1 1.3625 0.100 . 1 . . . . 13 LEU HG . 16574 1 90 . 1 1 13 13 LEU CA C 13 52.209 0.300 . 1 . . . . 13 LEU CA . 16574 1 91 . 1 1 13 13 LEU CB C 13 39.570 0.300 . 1 . . . . 13 LEU CB . 16574 1 92 . 1 1 13 13 LEU CD1 C 13 23.041 0.300 . 2 . . . . 13 LEU CD1 . 16574 1 93 . 1 1 13 13 LEU CD2 C 13 19.152 0.300 . 2 . . . . 13 LEU CD2 . 16574 1 94 . 1 1 13 13 LEU CG C 13 24.986 0.300 . 1 . . . . 13 LEU CG . 16574 1 95 . 1 1 13 13 LEU N N 15 123.138 0.300 . 1 . . . . 13 LEU N . 16574 1 96 . 1 1 14 14 PRO HA H 1 4.401375 0.100 . 1 . . . . 14 PRO HA . 16574 1 97 . 1 1 14 14 PRO HB2 H 1 2.308125 0.100 . 1 . . . . 14 PRO HB2 . 16574 1 98 . 1 1 14 14 PRO HB3 H 1 1.886875 0.100 . 1 . . . . 14 PRO HB3 . 16574 1 99 . 1 1 14 14 PRO HD2 H 1 3.1955 0.100 . 2 . . . . 14 PRO HD2 . 16574 1 100 . 1 1 14 14 PRO HD3 H 1 2.596 0.100 . 2 . . . . 14 PRO HD3 . 16574 1 101 . 1 1 14 14 PRO HG2 H 1 1.50375 0.100 . 2 . . . . 14 PRO HG2 . 16574 1 102 . 1 1 14 14 PRO HG3 H 1 1.116 0.100 . 2 . . . . 14 PRO HG3 . 16574 1 103 . 1 1 14 14 PRO CA C 13 59.015 0.300 . 1 . . . . 14 PRO CA . 16574 1 104 . 1 1 14 14 PRO CB C 13 28.875 0.300 . 1 . . . . 14 PRO CB . 16574 1 105 . 1 1 14 14 PRO CD C 13 47.348 0.300 . 1 . . . . 14 PRO CD . 16574 1 106 . 1 1 14 14 PRO CG C 13 24.013 0.300 . 1 . . . . 14 PRO CG . 16574 1 107 . 1 1 15 15 LYS H H 1 8.39825 0.100 . 1 . . . . 15 LYS HN . 16574 1 108 . 1 1 15 15 LYS HA H 1 4.12675 0.100 . 1 . . . . 15 LYS HA . 16574 1 109 . 1 1 15 15 LYS HB2 H 1 1.85075 0.100 . 1 . . . . 15 LYS HB2 . 16574 1 110 . 1 1 15 15 LYS HB3 H 1 1.74275 0.100 . 1 . . . . 15 LYS HB3 . 16574 1 111 . 1 1 15 15 LYS HD2 H 1 1.539 0.100 . 2 . . . . 15 LYS HD2 . 16574 1 112 . 1 1 15 15 LYS HD3 H 1 1.5985 0.100 . 2 . . . . 15 LYS HD3 . 16574 1 113 . 1 1 15 15 LYS HE3 H 1 2.9285 0.100 . 2 . . . . 15 LYS HE3 . 16574 1 114 . 1 1 15 15 LYS HG2 H 1 1.502 0.100 . 2 . . . . 15 LYS HG2 . 16574 1 115 . 1 1 15 15 LYS HG3 H 1 1.31175 0.100 . 2 . . . . 15 LYS HG3 . 16574 1 116 . 1 1 15 15 LYS CA C 13 56.098 0.300 . 1 . . . . 15 LYS CA . 16574 1 117 . 1 1 15 15 LYS CB C 13 29.847 0.300 . 1 . . . . 15 LYS CB . 16574 1 118 . 1 1 15 15 LYS CD C 13 25.958 0.300 . 1 . . . . 15 LYS CD . 16574 1 119 . 1 1 15 15 LYS CE C 13 39.570 0.300 . 1 . . . . 15 LYS CE . 16574 1 120 . 1 1 15 15 LYS CG C 13 22.069 0.300 . 1 . . . . 15 LYS CG . 16574 1 121 . 1 1 15 15 LYS N N 15 121.5125 0.300 . 1 . . . . 15 LYS N . 16574 1 122 . 1 1 16 16 GLY H H 1 9.1605 0.100 . 1 . . . . 16 GLY HN . 16574 1 123 . 1 1 16 16 GLY HA2 H 1 4.234875 0.100 . 2 . . . . 16 GLY HA1 . 16574 1 124 . 1 1 16 16 GLY HA3 H 1 3.8625 0.100 . 2 . . . . 16 GLY HA2 . 16574 1 125 . 1 1 16 16 GLY CA C 13 43.459 0.300 . 1 . . . . 16 GLY CA . 16574 1 126 . 1 1 16 16 GLY N N 15 114.419 0.300 . 1 . . . . 16 GLY N . 16574 1 127 . 1 1 17 17 TRP H H 1 7.7945 0.100 . 1 . . . . 17 TRP HN . 16574 1 128 . 1 1 17 17 TRP HA H 1 6.167375 0.100 . 1 . . . . 17 TRP HA . 16574 1 129 . 1 1 17 17 TRP HB2 H 1 3.269375 0.100 . 1 . . . . 17 TRP HB2 . 16574 1 130 . 1 1 17 17 TRP HB3 H 1 3.074125 0.100 . 1 . . . . 17 TRP HB3 . 16574 1 131 . 1 1 17 17 TRP HD1 H 1 6.95725 0.100 . 1 . . . . 17 TRP HD1 . 16574 1 132 . 1 1 17 17 TRP HE1 H 1 10.03525 0.100 . 1 . . . . 17 TRP HE1 . 16574 1 133 . 1 1 17 17 TRP HE3 H 1 7.64625 0.100 . 1 . . . . 17 TRP HE3 . 16574 1 134 . 1 1 17 17 TRP HH2 H 1 7.181 0.100 . 1 . . . . 17 TRP HH2 . 16574 1 135 . 1 1 17 17 TRP HZ2 H 1 7.527 0.100 . 1 . . . . 17 TRP HZ2 . 16574 1 136 . 1 1 17 17 TRP HZ3 H 1 6.766 0.100 . 1 . . . . 17 TRP HZ3 . 16574 1 137 . 1 1 17 17 TRP CA C 13 53.181 0.300 . 1 . . . . 17 TRP CA . 16574 1 138 . 1 1 17 17 TRP CB C 13 29.847 0.300 . 1 . . . . 17 TRP CB . 16574 1 139 . 1 1 17 17 TRP N N 15 117.687 0.300 . 1 . . . . 17 TRP N . 16574 1 140 . 1 1 17 17 TRP NE1 N 15 120.2705 0.300 . 1 . . . . 17 TRP NE1 . 16574 1 141 . 1 1 18 18 GLU H H 1 9.279 0.100 . 1 . . . . 18 GLU HN . 16574 1 142 . 1 1 18 18 GLU HA H 1 4.774 0.100 . 1 . . . . 18 GLU HA . 16574 1 143 . 1 1 18 18 GLU HB2 H 1 2.025 0.100 . 1 . . . . 18 GLU HB2 . 16574 1 144 . 1 1 18 18 GLU HB3 H 1 1.974625 0.100 . 1 . . . . 18 GLU HB3 . 16574 1 145 . 1 1 18 18 GLU HG3 H 1 2.192875 0.100 . 2 . . . . 18 GLU HG3 . 16574 1 146 . 1 1 18 18 GLU CA C 13 53.181 0.300 . 1 . . . . 18 GLU CA . 16574 1 147 . 1 1 18 18 GLU CB C 13 33.736 0.300 . 1 . . . . 18 GLU CB . 16574 1 148 . 1 1 18 18 GLU CG C 13 35.681 0.300 . 1 . . . . 18 GLU CG . 16574 1 149 . 1 1 18 18 GLU N N 15 120.173 0.300 . 1 . . . . 18 GLU N . 16574 1 150 . 1 1 19 19 VAL H H 1 8.50775 0.100 . 1 . . . . 19 VAL HN . 16574 1 151 . 1 1 19 19 VAL HA H 1 4.744625 0.100 . 1 . . . . 19 VAL HA . 16574 1 152 . 1 1 19 19 VAL HB H 1 1.769375 0.100 . 1 . . . . 19 VAL HB . 16574 1 153 . 1 1 19 19 VAL HG11 H 1 0.6015 0.100 . 2 . . . . 19 VAL QG1 . 16574 1 154 . 1 1 19 19 VAL HG12 H 1 0.6015 0.100 . 2 . . . . 19 VAL QG1 . 16574 1 155 . 1 1 19 19 VAL HG13 H 1 0.6015 0.100 . 2 . . . . 19 VAL QG1 . 16574 1 156 . 1 1 19 19 VAL HG21 H 1 0.579875 0.100 . 2 . . . . 19 VAL QG2 . 16574 1 157 . 1 1 19 19 VAL HG22 H 1 0.579875 0.100 . 2 . . . . 19 VAL QG2 . 16574 1 158 . 1 1 19 19 VAL HG23 H 1 0.579875 0.100 . 2 . . . . 19 VAL QG2 . 16574 1 159 . 1 1 19 19 VAL CA C 13 57.070 0.300 . 1 . . . . 19 VAL CA . 16574 1 160 . 1 1 19 19 VAL CB C 13 32.764 0.300 . 1 . . . . 19 VAL CB . 16574 1 161 . 1 1 19 19 VAL CG1 C 13 17.208 0.300 . 2 . . . . 19 VAL CG1 . 16574 1 162 . 1 1 19 19 VAL CG2 C 13 20.124 0.300 . 2 . . . . 19 VAL CG2 . 16574 1 163 . 1 1 19 19 VAL N N 15 121.961 0.100 . 1 . . . . 19 VAL N . 16574 1 164 . 1 1 20 20 ARG H H 1 7.9385 0.100 . 1 . . . . 20 ARG HN . 16574 1 165 . 1 1 20 20 ARG HA H 1 4.263 0.100 . 1 . . . . 20 ARG HA . 16574 1 166 . 1 1 20 20 ARG HB2 H 1 1.29975 0.100 . 1 . . . . 20 ARG HB2 . 16574 1 167 . 1 1 20 20 ARG HB3 H 1 0.81425 0.100 . 1 . . . . 20 ARG HB3 . 16574 1 168 . 1 1 20 20 ARG HD2 H 1 3.1275 0.100 . 2 . . . . 20 ARG HD2 . 16574 1 169 . 1 1 20 20 ARG HD3 H 1 2.7815 0.100 . 2 . . . . 20 ARG HD3 . 16574 1 170 . 1 1 20 20 ARG HE H 1 7.0635 0.100 . 1 . . . . 20 ARG HE . 16574 1 171 . 1 1 20 20 ARG HG2 H 1 1.3055 0.100 . 2 . . . . 20 ARG HG2 . 16574 1 172 . 1 1 20 20 ARG HG3 H 1 0.9585 0.100 . 2 . . . . 20 ARG HG3 . 16574 1 173 . 1 1 20 20 ARG CA C 13 52.209 0.300 . 1 . . . . 20 ARG CA . 16574 1 174 . 1 1 20 20 ARG CB C 13 32.764 0.300 . 1 . . . . 20 ARG CB . 16574 1 175 . 1 1 20 20 ARG CD C 13 41.514 0.300 . 1 . . . . 20 ARG CD . 16574 1 176 . 1 1 20 20 ARG CG C 13 24.986 0.300 . 1 . . . . 20 ARG CG . 16574 1 177 . 1 1 20 20 ARG N N 15 127.6855 0.300 . 1 . . . . 20 ARG N . 16574 1 178 . 1 1 20 20 ARG NE N 15 112.899 0.300 . 1 . . . . 20 ARG NE . 16574 1 179 . 1 1 21 21 HIS H H 1 8.2625 0.100 . 1 . . . . 21 HIS HN . 16574 1 180 . 1 1 21 21 HIS HA H 1 5.029 0.100 . 1 . . . . 21 HIS HA . 16574 1 181 . 1 1 21 21 HIS HB2 H 1 2.8195 0.100 . 1 . . . . 21 HIS HB2 . 16574 1 182 . 1 1 21 21 HIS HB3 H 1 2.721 0.100 . 1 . . . . 21 HIS HB3 . 16574 1 183 . 1 1 21 21 HIS HD2 H 1 6.8615 0.100 . 1 . . . . 21 HIS HD2 . 16574 1 184 . 1 1 21 21 HIS HE1 H 1 6.869 0.100 . 1 . . . . 21 HIS HE1 . 16574 1 185 . 1 1 21 21 HIS CA C 13 55.126 0.300 . 1 . . . . 21 HIS CA . 16574 1 186 . 1 1 21 21 HIS CB C 13 29.847 0.300 . 1 . . . . 21 HIS CB . 16574 1 187 . 1 1 21 21 HIS N N 15 116.3165 0.300 . 1 . . . . 21 HIS N . 16574 1 188 . 1 1 22 22 ALA H H 1 9.321 0.100 . 1 . . . . 22 ALA HN . 16574 1 189 . 1 1 22 22 ALA HA H 1 4.5855 0.100 . 1 . . . . 22 ALA HA . 16574 1 190 . 1 1 22 22 ALA HB1 H 1 1.851 0.100 . 1 . . . . 22 ALA HB2 . 16574 1 191 . 1 1 22 22 ALA HB2 H 1 1.851 0.100 . 1 . . . . 22 ALA HB2 . 16574 1 192 . 1 1 22 22 ALA HB3 H 1 1.851 0.100 . 1 . . . . 22 ALA HB2 . 16574 1 193 . 1 1 22 22 ALA CA C 13 49.292 0.300 . 1 . . . . 22 ALA CA . 16574 1 194 . 1 1 22 22 ALA CB C 13 14.291 0.300 . 1 . . . . 22 ALA CB . 16574 1 195 . 1 1 22 22 ALA N N 15 127.666 0.300 . 1 . . . . 22 ALA N . 16574 1 196 . 1 1 23 23 PRO HA H 1 4.38375 0.100 . 1 . . . . 23 PRO HA . 16574 1 197 . 1 1 23 23 PRO HB2 H 1 2.3865 0.100 . 1 . . . . 23 PRO HB2 . 16574 1 198 . 1 1 23 23 PRO HB3 H 1 1.995 0.100 . 1 . . . . 23 PRO HB3 . 16574 1 199 . 1 1 23 23 PRO HD3 H 1 3.81825 0.100 . 2 . . . . 23 PRO HD3 . 16574 1 200 . 1 1 23 23 PRO HG2 H 1 2.0795 0.100 . 2 . . . . 23 PRO HG2 . 16574 1 201 . 1 1 23 23 PRO HG3 H 1 1.9095 0.100 . 2 . . . . 23 PRO HG3 . 16574 1 202 . 1 1 23 23 PRO CA C 13 63.876 0.300 . 1 . . . . 23 PRO CA . 16574 1 203 . 1 1 23 23 PRO CB C 13 28.875 0.300 . 1 . . . . 23 PRO CB . 16574 1 204 . 1 1 23 23 PRO CD C 13 48.320 0.300 . 1 . . . . 23 PRO CD . 16574 1 205 . 1 1 23 23 PRO CG C 13 25.958 0.300 . 1 . . . . 23 PRO CG . 16574 1 206 . 1 1 24 24 ASN H H 1 7.69575 0.100 . 1 . . . . 24 ASN HN . 16574 1 207 . 1 1 24 24 ASN HA H 1 4.554 0.100 . 1 . . . . 24 ASN HA . 16574 1 208 . 1 1 24 24 ASN HB2 H 1 3.17725 0.100 . 1 . . . . 24 ASN HB2 . 16574 1 209 . 1 1 24 24 ASN HB3 H 1 2.76425 0.100 . 1 . . . . 24 ASN HB3 . 16574 1 210 . 1 1 24 24 ASN HD21 H 1 7.2285 0.100 . 2 . . . . 24 ASN HD21 . 16574 1 211 . 1 1 24 24 ASN HD22 H 1 5.9415 0.100 . 2 . . . . 24 ASN HD22 . 16574 1 212 . 1 1 24 24 ASN CA C 13 51.237 0.300 . 1 . . . . 24 ASN CA . 16574 1 213 . 1 1 24 24 ASN CB C 13 34.708 0.300 . 1 . . . . 24 ASN CB . 16574 1 214 . 1 1 24 24 ASN N N 15 112.1975 0.300 . 1 . . . . 24 ASN N . 16574 1 215 . 1 1 24 24 ASN ND2 N 15 108.025 0.300 . 1 . . . . 24 ASN ND2 . 16574 1 216 . 1 1 25 25 GLY H H 1 8.59475 0.100 . 1 . . . . 25 GLY HN . 16574 1 217 . 1 1 25 25 GLY HA2 H 1 4.30025 0.100 . 2 . . . . 25 GLY HA1 . 16574 1 218 . 1 1 25 25 GLY HA3 H 1 3.59675 0.100 . 2 . . . . 25 GLY HA2 . 16574 1 219 . 1 1 25 25 GLY CA C 13 43.459 0.300 . 1 . . . . 25 GLY CA . 16574 1 220 . 1 1 25 25 GLY N N 15 109.459 0.300 . 1 . . . . 25 GLY N . 16574 1 221 . 1 1 26 26 ARG H H 1 7.7435 0.100 . 1 . . . . 26 ARG HN . 16574 1 222 . 1 1 26 26 ARG HA H 1 4.613375 0.100 . 1 . . . . 26 ARG HA . 16574 1 223 . 1 1 26 26 ARG HB2 H 1 1.8315 0.100 . 1 . . . . 26 ARG HB2 . 16574 1 224 . 1 1 26 26 ARG HB3 H 1 1.6955 0.100 . 1 . . . . 26 ARG HB3 . 16574 1 225 . 1 1 26 26 ARG HD2 H 1 2.392 0.100 . 2 . . . . 26 ARG HD2 . 16574 1 226 . 1 1 26 26 ARG HD3 H 1 1.5405 0.100 . 2 . . . . 26 ARG HD3 . 16574 1 227 . 1 1 26 26 ARG HE H 1 6.885 0.100 . 1 . . . . 26 ARG HE . 16574 1 228 . 1 1 26 26 ARG HG3 H 1 1.64575 0.100 . 2 . . . . 26 ARG HG3 . 16574 1 229 . 1 1 26 26 ARG HH21 H 1 7.416 0.100 . 2 . . . . 26 ARG HH21 . 16574 1 230 . 1 1 26 26 ARG HH22 H 1 6.839 0.100 . 2 . . . . 26 ARG HH22 . 16574 1 231 . 1 1 26 26 ARG CA C 13 52.209 0.300 . 1 . . . . 26 ARG CA . 16574 1 232 . 1 1 26 26 ARG CB C 13 29.847 0.300 . 1 . . . . 26 ARG CB . 16574 1 233 . 1 1 26 26 ARG CD C 13 41.514 0.300 . 1 . . . . 26 ARG CD . 16574 1 234 . 1 1 26 26 ARG CG C 13 23.041 0.300 . 1 . . . . 26 ARG CG . 16574 1 235 . 1 1 26 26 ARG N N 15 124.604 0.300 . 1 . . . . 26 ARG N . 16574 1 236 . 1 1 27 27 PRO HA H 1 4.776 0.100 . 1 . . . . 27 PRO HA . 16574 1 237 . 1 1 27 27 PRO HB2 H 1 1.884125 0.100 . 1 . . . . 27 PRO HB2 . 16574 1 238 . 1 1 27 27 PRO HB3 H 1 1.62475 0.100 . 1 . . . . 27 PRO HB3 . 16574 1 239 . 1 1 27 27 PRO HD2 H 1 4.0535 0.100 . 2 . . . . 27 PRO HD2 . 16574 1 240 . 1 1 27 27 PRO HD3 H 1 3.73425 0.100 . 2 . . . . 27 PRO HD3 . 16574 1 241 . 1 1 27 27 PRO HG2 H 1 2.122 0.100 . 2 . . . . 27 PRO HG2 . 16574 1 242 . 1 1 27 27 PRO HG3 H 1 1.780875 0.100 . 2 . . . . 27 PRO HG3 . 16574 1 243 . 1 1 27 27 PRO CA C 13 59.987 0.300 . 1 . . . . 27 PRO CA . 16574 1 244 . 1 1 27 27 PRO CB C 13 29.847 0.300 . 1 . . . . 27 PRO CB . 16574 1 245 . 1 1 27 27 PRO CD C 13 49.292 0.300 . 1 . . . . 27 PRO CD . 16574 1 246 . 1 1 27 27 PRO CG C 13 24.986 0.300 . 1 . . . . 27 PRO CG . 16574 1 247 . 1 1 28 28 PHE H H 1 8.88975 0.100 . 1 . . . . 28 PHE HN . 16574 1 248 . 1 1 28 28 PHE HA H 1 4.99625 0.100 . 1 . . . . 28 PHE HA . 16574 1 249 . 1 1 28 28 PHE HB2 H 1 3.15675 0.100 . 1 . . . . 28 PHE HB2 . 16574 1 250 . 1 1 28 28 PHE HB3 H 1 2.79775 0.100 . 1 . . . . 28 PHE HB3 . 16574 1 251 . 1 1 28 28 PHE HD1 H 1 6.8525 0.100 . 3 . . . . 28 PHE QD . 16574 1 252 . 1 1 28 28 PHE HD2 H 1 6.8525 0.100 . 3 . . . . 28 PHE QD . 16574 1 253 . 1 1 28 28 PHE HE1 H 1 7.0335 0.100 . 3 . . . . 28 PHE QE . 16574 1 254 . 1 1 28 28 PHE HE2 H 1 7.0335 0.100 . 3 . . . . 28 PHE QE . 16574 1 255 . 1 1 28 28 PHE CA C 13 53.181 0.300 . 1 . . . . 28 PHE CA . 16574 1 256 . 1 1 28 28 PHE CB C 13 39.570 0.300 . 1 . . . . 28 PHE CB . 16574 1 257 . 1 1 28 28 PHE N N 15 118.6995 0.300 . 1 . . . . 28 PHE N . 16574 1 258 . 1 1 29 29 PHE H H 1 9.108 0.100 . 1 . . . . 29 PHE HN . 16574 1 259 . 1 1 29 29 PHE HA H 1 5.068875 0.100 . 1 . . . . 29 PHE HA . 16574 1 260 . 1 1 29 29 PHE HB2 H 1 3.217 0.100 . 2 . . . . 29 PHE HB2 . 16574 1 261 . 1 1 29 29 PHE HB3 H 1 3.20725 0.100 . 2 . . . . 29 PHE HB3 . 16574 1 262 . 1 1 29 29 PHE HD1 H 1 6.92075 0.100 . 3 . . . . 29 PHE QD . 16574 1 263 . 1 1 29 29 PHE HD2 H 1 6.92075 0.100 . 3 . . . . 29 PHE QD . 16574 1 264 . 1 1 29 29 PHE HE1 H 1 7.08 0.100 . 3 . . . . 29 PHE QE . 16574 1 265 . 1 1 29 29 PHE HE2 H 1 7.08 0.100 . 3 . . . . 29 PHE QE . 16574 1 266 . 1 1 29 29 PHE HZ H 1 7.17 0.100 . 1 . . . . 29 PHE HZ . 16574 1 267 . 1 1 29 29 PHE CA C 13 55.126 0.300 . 1 . . . . 29 PHE CA . 16574 1 268 . 1 1 29 29 PHE CB C 13 38.597 0.300 . 1 . . . . 29 PHE CB . 16574 1 269 . 1 1 29 29 PHE N N 15 117.4395 0.300 . 1 . . . . 29 PHE N . 16574 1 270 . 1 1 30 30 ILE H H 1 9.181 0.100 . 1 . . . . 30 ILE HN . 16574 1 271 . 1 1 30 30 ILE HA H 1 4.088375 0.100 . 1 . . . . 30 ILE HA . 16574 1 272 . 1 1 30 30 ILE HB H 1 1.342 0.100 . 1 . . . . 30 ILE HB . 16574 1 273 . 1 1 30 30 ILE HD11 H 1 0.318125 0.100 . 1 . . . . 30 ILE QD1 . 16574 1 274 . 1 1 30 30 ILE HD12 H 1 0.318125 0.100 . 1 . . . . 30 ILE QD1 . 16574 1 275 . 1 1 30 30 ILE HD13 H 1 0.318125 0.100 . 1 . . . . 30 ILE QD1 . 16574 1 276 . 1 1 30 30 ILE HG12 H 1 1.147 0.100 . 2 . . . . 30 ILE HG12 . 16574 1 277 . 1 1 30 30 ILE HG13 H 1 0.75875 0.100 . 2 . . . . 30 ILE HG13 . 16574 1 278 . 1 1 30 30 ILE HG21 H 1 0.328125 0.100 . 1 . . . . 30 ILE QG2 . 16574 1 279 . 1 1 30 30 ILE HG22 H 1 0.328125 0.100 . 1 . . . . 30 ILE QG2 . 16574 1 280 . 1 1 30 30 ILE HG23 H 1 0.328125 0.100 . 1 . . . . 30 ILE QG2 . 16574 1 281 . 1 1 30 30 ILE CA C 13 58.043 0.300 . 1 . . . . 30 ILE CA . 16574 1 282 . 1 1 30 30 ILE CB C 13 37.625 0.300 . 1 . . . . 30 ILE CB . 16574 1 283 . 1 1 30 30 ILE CD1 C 13 12.346 0.300 . 1 . . . . 30 ILE CD1 . 16574 1 284 . 1 1 30 30 ILE CG1 C 13 25.958 0.300 . 1 . . . . 30 ILE CG1 . 16574 1 285 . 1 1 30 30 ILE CG2 C 13 13.075 0.300 . 1 . . . . 30 ILE CG2 . 16574 1 286 . 1 1 30 30 ILE N N 15 123.933 0.300 . 1 . . . . 30 ILE N . 16574 1 287 . 1 1 31 31 ASP H H 1 8.1895 0.100 . 1 . . . . 31 ASP HN . 16574 1 288 . 1 1 31 31 ASP HA H 1 3.69125 0.100 . 1 . . . . 31 ASP HA . 16574 1 289 . 1 1 31 31 ASP HB2 H 1 1.815375 0.100 . 1 . . . . 31 ASP HB2 . 16574 1 290 . 1 1 31 31 ASP HB3 H 1 -0.126125 0.100 . 1 . . . . 31 ASP HB3 . 16574 1 291 . 1 1 31 31 ASP CA C 13 49.292 0.300 . 1 . . . . 31 ASP CA . 16574 1 292 . 1 1 31 31 ASP CB C 13 36.653 0.300 . 1 . . . . 31 ASP CB . 16574 1 293 . 1 1 31 31 ASP N N 15 124.177 0.300 . 1 . . . . 31 ASP N . 16574 1 294 . 1 1 32 32 HIS H H 1 8.6735 0.100 . 1 . . . . 32 HIS HN . 16574 1 295 . 1 1 32 32 HIS HA H 1 4.240125 0.100 . 1 . . . . 32 HIS HA . 16574 1 296 . 1 1 32 32 HIS HB2 H 1 3.24575 0.100 . 1 . . . . 32 HIS HB2 . 16574 1 297 . 1 1 32 32 HIS HB3 H 1 3.08725 0.100 . 1 . . . . 32 HIS HB3 . 16574 1 298 . 1 1 32 32 HIS HD2 H 1 6.585375 0.100 . 1 . . . . 32 HIS HD2 . 16574 1 299 . 1 1 32 32 HIS HE1 H 1 7.26125 0.100 . 1 . . . . 32 HIS HE1 . 16574 1 300 . 1 1 32 32 HIS CB C 13 37.625 0.300 . 1 . . . . 32 HIS CB . 16574 1 301 . 1 1 32 32 HIS N N 15 123.113 0.300 . 1 . . . . 32 HIS N . 16574 1 302 . 1 1 33 33 ASN H H 1 8.30525 0.100 . 1 . . . . 33 ASN HN . 16574 1 303 . 1 1 33 33 ASN HA H 1 4.305 0.100 . 1 . . . . 33 ASN HA . 16574 1 304 . 1 1 33 33 ASN HB2 H 1 3.248 0.100 . 1 . . . . 33 ASN HB2 . 16574 1 305 . 1 1 33 33 ASN HB3 H 1 2.58175 0.100 . 1 . . . . 33 ASN HB3 . 16574 1 306 . 1 1 33 33 ASN HD21 H 1 7.817 0.100 . 2 . . . . 33 ASN HD21 . 16574 1 307 . 1 1 33 33 ASN HD22 H 1 7.839 0.083 . 2 . . . . 33 ASN HD22 . 16574 1 308 . 1 1 33 33 ASN CA C 13 53.181 0.300 . 1 . . . . 33 ASN CA . 16574 1 309 . 1 1 33 33 ASN CB C 13 35.681 0.300 . 1 . . . . 33 ASN CB . 16574 1 310 . 1 1 33 33 ASN N N 15 115.2845 0.300 . 1 . . . . 33 ASN N . 16574 1 311 . 1 1 33 33 ASN ND2 N 15 118.705 0.300 . 1 . . . . 33 ASN ND2 . 16574 1 312 . 1 1 34 34 THR H H 1 6.31725 0.100 . 1 . . . . 34 THR HN . 16574 1 313 . 1 1 34 34 THR HA H 1 4.12775 0.100 . 1 . . . . 34 THR HA . 16574 1 314 . 1 1 34 34 THR HB H 1 4.0965 0.100 . 1 . . . . 34 THR HB . 16574 1 315 . 1 1 34 34 THR HG21 H 1 1.00525 0.100 . 1 . . . . 34 THR QG2 . 16574 1 316 . 1 1 34 34 THR HG22 H 1 1.00525 0.100 . 1 . . . . 34 THR QG2 . 16574 1 317 . 1 1 34 34 THR HG23 H 1 1.00525 0.100 . 1 . . . . 34 THR QG2 . 16574 1 318 . 1 1 34 34 THR CA C 13 59.015 0.300 . 1 . . . . 34 THR CA . 16574 1 319 . 1 1 34 34 THR CB C 13 68.738 0.300 . 1 . . . . 34 THR CB . 16574 1 320 . 1 1 34 34 THR CG2 C 13 18.180 0.300 . 1 . . . . 34 THR CG2 . 16574 1 321 . 1 1 34 34 THR N N 15 129.104 0.300 . 1 . . . . 34 THR N . 16574 1 322 . 1 1 35 35 LYS H H 1 7.53175 0.100 . 1 . . . . 35 LYS HN . 16574 1 323 . 1 1 35 35 LYS HA H 1 2.04475 0.100 . 1 . . . . 35 LYS HA . 16574 1 324 . 1 1 35 35 LYS HB2 H 1 1.69975 0.100 . 1 . . . . 35 LYS HB2 . 16574 1 325 . 1 1 35 35 LYS HB3 H 1 0.7935 0.100 . 1 . . . . 35 LYS HB3 . 16574 1 326 . 1 1 35 35 LYS HD2 H 1 1.41 0.100 . 2 . . . . 35 LYS HD2 . 16574 1 327 . 1 1 35 35 LYS HD3 H 1 0.890125 0.100 . 2 . . . . 35 LYS HD3 . 16574 1 328 . 1 1 35 35 LYS HE3 H 1 2.34 0.100 . 2 . . . . 35 LYS HE3 . 16574 1 329 . 1 1 35 35 LYS HG2 H 1 0.850 0.100 . 2 . . . . 35 LYS HG2 . 16574 1 330 . 1 1 35 35 LYS HG3 H 1 0.78975 0.100 . 2 . . . . 35 LYS HG3 . 16574 1 331 . 1 1 35 35 LYS CA C 13 54.154 0.300 . 1 . . . . 35 LYS CA . 16574 1 332 . 1 1 35 35 LYS CB C 13 25.958 0.300 . 1 . . . . 35 LYS CB . 16574 1 333 . 1 1 35 35 LYS CD C 13 27.902 0.300 . 1 . . . . 35 LYS CD . 16574 1 334 . 1 1 35 35 LYS CE C 13 40.542 0.300 . 1 . . . . 35 LYS CE . 16574 1 335 . 1 1 35 35 LYS CG C 13 22.069 0.300 . 1 . . . . 35 LYS CG . 16574 1 336 . 1 1 35 35 LYS N N 15 119.498 0.300 . 1 . . . . 35 LYS N . 16574 1 337 . 1 1 36 36 THR H H 1 7.12425 0.100 . 1 . . . . 36 THR HN . 16574 1 338 . 1 1 36 36 THR HA H 1 4.616875 0.100 . 1 . . . . 36 THR HA . 16574 1 339 . 1 1 36 36 THR HB H 1 3.958625 0.100 . 1 . . . . 36 THR HB . 16574 1 340 . 1 1 36 36 THR HG21 H 1 0.95975 0.100 . 1 . . . . 36 THR QG2 . 16574 1 341 . 1 1 36 36 THR HG22 H 1 0.95975 0.100 . 1 . . . . 36 THR QG2 . 16574 1 342 . 1 1 36 36 THR HG23 H 1 0.95975 0.100 . 1 . . . . 36 THR QG2 . 16574 1 343 . 1 1 36 36 THR CA C 13 57.070 0.300 . 1 . . . . 36 THR CA . 16574 1 344 . 1 1 36 36 THR CB C 13 70.682 0.300 . 1 . . . . 36 THR CB . 16574 1 345 . 1 1 36 36 THR CG2 C 13 17.208 0.300 . 1 . . . . 36 THR CG2 . 16574 1 346 . 1 1 36 36 THR N N 15 107.9045 0.300 . 1 . . . . 36 THR N . 16574 1 347 . 1 1 37 37 THR H H 1 7.95825 0.100 . 1 . . . . 37 THR HN . 16574 1 348 . 1 1 37 37 THR HA H 1 5.464625 0.100 . 1 . . . . 37 THR HA . 16574 1 349 . 1 1 37 37 THR HB H 1 4.036625 0.100 . 1 . . . . 37 THR HB . 16574 1 350 . 1 1 37 37 THR HG21 H 1 1.130625 0.100 . 1 . . . . 37 THR QG2 . 16574 1 351 . 1 1 37 37 THR HG22 H 1 1.130625 0.100 . 1 . . . . 37 THR QG2 . 16574 1 352 . 1 1 37 37 THR HG23 H 1 1.130625 0.100 . 1 . . . . 37 THR QG2 . 16574 1 353 . 1 1 37 37 THR CA C 13 57.070 0.300 . 1 . . . . 37 THR CA . 16574 1 354 . 1 1 37 37 THR CB C 13 70.682 0.300 . 1 . . . . 37 THR CB . 16574 1 355 . 1 1 37 37 THR N N 15 109.415 0.300 . 1 . . . . 37 THR N . 16574 1 356 . 1 1 38 38 THR H H 1 9.01825 0.100 . 1 . . . . 38 THR HN . 16574 1 357 . 1 1 38 38 THR HA H 1 4.694375 0.100 . 1 . . . . 38 THR HA . 16574 1 358 . 1 1 38 38 THR HB H 1 4.38725 0.100 . 1 . . . . 38 THR HB . 16574 1 359 . 1 1 38 38 THR HG21 H 1 1.5895 0.100 . 1 . . . . 38 THR QG2 . 16574 1 360 . 1 1 38 38 THR HG22 H 1 1.5895 0.100 . 1 . . . . 38 THR QG2 . 16574 1 361 . 1 1 38 38 THR HG23 H 1 1.5895 0.100 . 1 . . . . 38 THR QG2 . 16574 1 362 . 1 1 38 38 THR CA C 13 57.556 0.300 . 1 . . . . 38 THR CA . 16574 1 363 . 1 1 38 38 THR CB C 13 66.793 0.300 . 1 . . . . 38 THR CB . 16574 1 364 . 1 1 38 38 THR CG2 C 13 17.208 0.300 . 1 . . . . 38 THR CG2 . 16574 1 365 . 1 1 38 38 THR N N 15 113.843 0.300 . 1 . . . . 38 THR N . 16574 1 366 . 1 1 39 39 TRP H H 1 8.91875 0.100 . 1 . . . . 39 TRP HN . 16574 1 367 . 1 1 39 39 TRP HA H 1 5.400875 0.100 . 1 . . . . 39 TRP HA . 16574 1 368 . 1 1 39 39 TRP HB2 H 1 3.656625 0.100 . 1 . . . . 39 TRP HB2 . 16574 1 369 . 1 1 39 39 TRP HB3 H 1 3.149 0.100 . 1 . . . . 39 TRP HB3 . 16574 1 370 . 1 1 39 39 TRP HD1 H 1 7.06175 0.100 . 1 . . . . 39 TRP HD1 . 16574 1 371 . 1 1 39 39 TRP HE1 H 1 9.6395 0.100 . 1 . . . . 39 TRP HE1 . 16574 1 372 . 1 1 39 39 TRP HE3 H 1 8.284 0.100 . 1 . . . . 39 TRP HE3 . 16574 1 373 . 1 1 39 39 TRP HH2 H 1 7.105 0.100 . 1 . . . . 39 TRP HH2 . 16574 1 374 . 1 1 39 39 TRP HZ2 H 1 6.849 0.100 . 1 . . . . 39 TRP HZ2 . 16574 1 375 . 1 1 39 39 TRP HZ3 H 1 6.87 0.100 . 1 . . . . 39 TRP HZ3 . 16574 1 376 . 1 1 39 39 TRP CA C 13 56.098 0.300 . 1 . . . . 39 TRP CA . 16574 1 377 . 1 1 39 39 TRP CB C 13 29.847 0.300 . 1 . . . . 39 TRP CB . 16574 1 378 . 1 1 39 39 TRP N N 15 125.7265 0.300 . 1 . . . . 39 TRP N . 16574 1 379 . 1 1 39 39 TRP NE1 N 15 127.834 0.300 . 1 . . . . 39 TRP NE1 . 16574 1 380 . 1 1 40 40 GLU H H 1 8.7345 0.100 . 1 . . . . 40 GLU HN . 16574 1 381 . 1 1 40 40 GLU HA H 1 4.15325 0.100 . 1 . . . . 40 GLU HA . 16574 1 382 . 1 1 40 40 GLU HB2 H 1 2.1295 0.100 . 1 . . . . 40 GLU HB2 . 16574 1 383 . 1 1 40 40 GLU HB3 H 1 1.86975 0.100 . 1 . . . . 40 GLU HB3 . 16574 1 384 . 1 1 40 40 GLU HG2 H 1 2.0545 0.100 . 2 . . . . 40 GLU HG2 . 16574 1 385 . 1 1 40 40 GLU HG3 H 1 2.05525 0.100 . 2 . . . . 40 GLU HG3 . 16574 1 386 . 1 1 40 40 GLU CA C 13 54.154 0.300 . 1 . . . . 40 GLU CA . 16574 1 387 . 1 1 40 40 GLU CB C 13 27.902 0.300 . 1 . . . . 40 GLU CB . 16574 1 388 . 1 1 40 40 GLU CG C 13 26.930 0.300 . 1 . . . . 40 GLU CG . 16574 1 389 . 1 1 40 40 GLU N N 15 120.631 0.300 . 1 . . . . 40 GLU N . 16574 1 390 . 1 1 41 41 ASP H H 1 8.06425 0.100 . 1 . . . . 41 ASP HN . 16574 1 391 . 1 1 41 41 ASP HA H 1 2.3045 0.100 . 1 . . . . 41 ASP HA . 16574 1 392 . 1 1 41 41 ASP HB2 H 1 2.50525 0.100 . 1 . . . . 41 ASP HB2 . 16574 1 393 . 1 1 41 41 ASP HB3 H 1 2.22725 0.100 . 1 . . . . 41 ASP HB3 . 16574 1 394 . 1 1 41 41 ASP CA C 13 49.292 0.300 . 1 . . . . 41 ASP CA . 16574 1 395 . 1 1 41 41 ASP CB C 13 39.570 0.300 . 1 . . . . 41 ASP CB . 16574 1 396 . 1 1 41 41 ASP N N 15 127.2095 0.300 . 1 . . . . 41 ASP N . 16574 1 397 . 1 1 42 42 PRO HA H 1 4.02 0.100 . 1 . . . . 42 PRO HA . 16574 1 398 . 1 1 42 42 PRO HB2 H 1 1.505 0.100 . 1 . . . . 42 PRO HB2 . 16574 1 399 . 1 1 42 42 PRO HB3 H 1 0.98675 0.100 . 1 . . . . 42 PRO HB3 . 16574 1 400 . 1 1 42 42 PRO HD2 H 1 2.816 0.100 . 2 . . . . 42 PRO HD2 . 16574 1 401 . 1 1 42 42 PRO HD3 H 1 2.9825 0.100 . 2 . . . . 42 PRO HD3 . 16574 1 402 . 1 1 42 42 PRO HG2 H 1 0.481 0.100 . 2 . . . . 42 PRO HG2 . 16574 1 403 . 1 1 42 42 PRO HG3 H 1 0.28825 0.100 . 2 . . . . 42 PRO HG3 . 16574 1 404 . 1 1 42 42 PRO CA C 13 60.959 0.300 . 1 . . . . 42 PRO CA . 16574 1 405 . 1 1 42 42 PRO CB C 13 28.875 0.300 . 1 . . . . 42 PRO CB . 16574 1 406 . 1 1 42 42 PRO CD C 13 48.320 0.300 . 1 . . . . 42 PRO CD . 16574 1 407 . 1 1 42 42 PRO CG C 13 24.013 0.300 . 1 . . . . 42 PRO CG . 16574 1 408 . 1 1 43 43 ARG H H 1 8.2605 0.100 . 1 . . . . 43 ARG HN . 16574 1 409 . 1 1 43 43 ARG HA H 1 3.779 0.100 . 1 . . . . 43 ARG HA . 16574 1 410 . 1 1 43 43 ARG HB2 H 1 1.5985 0.100 . 1 . . . . 43 ARG HB2 . 16574 1 411 . 1 1 43 43 ARG HB3 H 1 1.5105 0.100 . 1 . . . . 43 ARG HB3 . 16574 1 412 . 1 1 43 43 ARG HD2 H 1 2.861 0.100 . 2 . . . . 43 ARG HD2 . 16574 1 413 . 1 1 43 43 ARG HD3 H 1 2.838 0.100 . 2 . . . . 43 ARG HD3 . 16574 1 414 . 1 1 43 43 ARG HE H 1 8.6985 0.100 . 1 . . . . 43 ARG HE . 16574 1 415 . 1 1 43 43 ARG HG2 H 1 1.6935 0.100 . 2 . . . . 43 ARG HG2 . 16574 1 416 . 1 1 43 43 ARG HG3 H 1 1.43125 0.100 . 2 . . . . 43 ARG HG3 . 16574 1 417 . 1 1 43 43 ARG HH11 H 1 7.179 0.100 . 2 . . . . 43 ARG HH1 . 16574 1 418 . 1 1 43 43 ARG HH12 H 1 7.179 0.100 . 2 . . . . 43 ARG HH1 . 16574 1 419 . 1 1 43 43 ARG HH21 H 1 6.748 0.100 . 2 . . . . 43 ARG HH21 . 16574 1 420 . 1 1 43 43 ARG HH22 H 1 7.145 0.100 . 2 . . . . 43 ARG HH22 . 16574 1 421 . 1 1 43 43 ARG CA C 13 55.126 0.300 . 1 . . . . 43 ARG CA . 16574 1 422 . 1 1 43 43 ARG CB C 13 27.902 0.300 . 1 . . . . 43 ARG CB . 16574 1 423 . 1 1 43 43 ARG CD C 13 39.570 0.300 . 1 . . . . 43 ARG CD . 16574 1 424 . 1 1 43 43 ARG CG C 13 24.013 0.300 . 1 . . . . 43 ARG CG . 16574 1 425 . 1 1 43 43 ARG N N 15 119.222 0.300 . 1 . . . . 43 ARG N . 16574 1 426 . 1 1 43 43 ARG NE N 15 108.463 0.300 . 1 . . . . 43 ARG NE . 16574 1 427 . 1 1 44 44 LEU H H 1 7.10725 0.300 . 1 . . . . 44 LEU HN . 16574 1 428 . 1 1 44 44 LEU HA H 1 4.142 0.100 . 1 . . . . 44 LEU HA . 16574 1 429 . 1 1 44 44 LEU HB2 H 1 1.540 0.100 . 1 . . . . 44 LEU HB2 . 16574 1 430 . 1 1 44 44 LEU HB3 H 1 1.526 0.100 . 1 . . . . 44 LEU HB3 . 16574 1 431 . 1 1 44 44 LEU HD11 H 1 0.8525 0.100 . 2 . . . . 44 LEU QD1 . 16574 1 432 . 1 1 44 44 LEU HD12 H 1 0.8525 0.100 . 2 . . . . 44 LEU QD1 . 16574 1 433 . 1 1 44 44 LEU HD13 H 1 0.8525 0.100 . 2 . . . . 44 LEU QD1 . 16574 1 434 . 1 1 44 44 LEU HD21 H 1 0.6935 0.100 . 2 . . . . 44 LEU QD2 . 16574 1 435 . 1 1 44 44 LEU HD22 H 1 0.6935 0.100 . 2 . . . . 44 LEU QD2 . 16574 1 436 . 1 1 44 44 LEU HD23 H 1 0.6935 0.100 . 2 . . . . 44 LEU QD2 . 16574 1 437 . 1 1 44 44 LEU HG H 1 1.298 0.100 . 1 . . . . 44 LEU HG . 16574 1 438 . 1 1 44 44 LEU N N 15 117.6765 0.300 . 1 . . . . 44 LEU N . 16574 1 439 . 1 1 45 45 LYS H H 1 7.29775 0.100 . 1 . . . . 45 LYS HN . 16574 1 440 . 1 1 45 45 LYS HA H 1 4.14325 0.100 . 1 . . . . 45 LYS HA . 16574 1 441 . 1 1 45 45 LYS HB2 H 1 1.618 0.100 . 1 . . . . 45 LYS HB2 . 16574 1 442 . 1 1 45 45 LYS HB3 H 1 1.5985 0.100 . 1 . . . . 45 LYS HB3 . 16574 1 443 . 1 1 45 45 LYS HD3 H 1 1.4895 0.100 . 2 . . . . 45 LYS HD3 . 16574 1 444 . 1 1 45 45 LYS HE3 H 1 2.83025 0.100 . 2 . . . . 45 LYS HE3 . 16574 1 445 . 1 1 45 45 LYS HG2 H 1 1.22 0.100 . 2 . . . . 45 LYS HG2 . 16574 1 446 . 1 1 45 45 LYS HG3 H 1 1.2865 0.100 . 2 . . . . 45 LYS HG3 . 16574 1 447 . 1 1 45 45 LYS CA C 13 54.154 0.300 . 1 . . . . 45 LYS CA . 16574 1 448 . 1 1 45 45 LYS CB C 13 30.819 0.300 . 1 . . . . 45 LYS CB . 16574 1 449 . 1 1 45 45 LYS CD C 13 26.687 0.300 . 1 . . . . 45 LYS CD . 16574 1 450 . 1 1 45 45 LYS CE C 13 39.570 0.300 . 1 . . . . 45 LYS CE . 16574 1 451 . 1 1 45 45 LYS CG C 13 22.069 0.300 . 1 . . . . 45 LYS CG . 16574 1 452 . 1 1 45 45 LYS N N 15 120.2245 0.300 . 1 . . . . 45 LYS N . 16574 1 453 . 1 1 46 46 ILE H H 1 7.9155 0.100 . 1 . . . . 46 ILE HN . 16574 1 454 . 1 1 46 46 ILE HA H 1 4.28225 0.100 . 1 . . . . 46 ILE HA . 16574 1 455 . 1 1 46 46 ILE HB H 1 1.732 0.100 . 1 . . . . 46 ILE HB . 16574 1 456 . 1 1 46 46 ILE HD11 H 1 0.78675 0.100 . 1 . . . . 46 ILE QD1 . 16574 1 457 . 1 1 46 46 ILE HD12 H 1 0.78675 0.100 . 1 . . . . 46 ILE QD1 . 16574 1 458 . 1 1 46 46 ILE HD13 H 1 0.78675 0.100 . 1 . . . . 46 ILE QD1 . 16574 1 459 . 1 1 46 46 ILE HG12 H 1 1.3955 0.100 . 2 . . . . 46 ILE HG12 . 16574 1 460 . 1 1 46 46 ILE HG13 H 1 1.0045 0.100 . 2 . . . . 46 ILE HG13 . 16574 1 461 . 1 1 46 46 ILE HG21 H 1 0.94175 0.100 . 1 . . . . 46 ILE QG2 . 16574 1 462 . 1 1 46 46 ILE HG22 H 1 0.94175 0.100 . 1 . . . . 46 ILE QG2 . 16574 1 463 . 1 1 46 46 ILE HG23 H 1 0.94175 0.100 . 1 . . . . 46 ILE QG2 . 16574 1 464 . 1 1 46 46 ILE CA C 13 56.098 0.300 . 1 . . . . 46 ILE CA . 16574 1 465 . 1 1 46 46 ILE CB C 13 34.708 0.300 . 1 . . . . 46 ILE CB . 16574 1 466 . 1 1 46 46 ILE N N 15 124.489 0.300 . 1 . . . . 46 ILE N . 16574 1 467 . 1 1 47 47 PRO HA H 1 9.0145 0.100 . 1 . . . . 47 PRO HA . 16574 1 468 . 1 1 47 47 PRO HB2 H 1 2.151 0.100 . 1 . . . . 47 PRO HB2 . 16574 1 469 . 1 1 47 47 PRO HB3 H 1 1.9215 0.100 . 1 . . . . 47 PRO HB3 . 16574 1 470 . 1 1 47 47 PRO HD2 H 1 3.3295 0.100 . 2 . . . . 47 PRO HD2 . 16574 1 471 . 1 1 47 47 PRO HD3 H 1 3.40025 0.100 . 2 . . . . 47 PRO HD3 . 16574 1 472 . 1 1 47 47 PRO HG2 H 1 1.966 0.100 . 2 . . . . 47 PRO HG2 . 16574 1 473 . 1 1 47 47 PRO HG3 H 1 1.84975 0.100 . 2 . . . . 47 PRO HG3 . 16574 1 474 . 1 1 47 47 PRO CB C 13 31.913 0.300 . 1 . . . . 47 PRO CB . 16574 1 475 . 1 1 47 47 PRO CD C 13 49.292 0.300 . 1 . . . . 47 PRO CD . 16574 1 476 . 1 1 48 48 ALA H H 1 8.34475 0.100 . 1 . . . . 48 ALA HN . 16574 1 477 . 1 1 48 48 ALA HA H 1 4.154 0.100 . 1 . . . . 48 ALA HA . 16574 1 478 . 1 1 48 48 ALA HB1 H 1 1.324 0.100 . 1 . . . . 48 ALA HB3 . 16574 1 479 . 1 1 48 48 ALA HB2 H 1 1.324 0.100 . 1 . . . . 48 ALA HB3 . 16574 1 480 . 1 1 48 48 ALA HB3 H 1 1.324 0.100 . 1 . . . . 48 ALA HB3 . 16574 1 481 . 1 1 48 48 ALA CA C 13 51.237 0.300 . 1 . . . . 48 ALA CA . 16574 1 482 . 1 1 48 48 ALA CB C 13 15.263 0.300 . 1 . . . . 48 ALA CB . 16574 1 483 . 1 1 48 48 ALA N N 15 125.376 0.300 . 1 . . . . 48 ALA N . 16574 1 484 . 1 1 49 49 HIS H H 1 7.84675 0.100 . 1 . . . . 49 HIS HN . 16574 1 485 . 1 1 49 49 HIS HA H 1 4.36175 0.100 . 1 . . . . 49 HIS HA . 16574 1 486 . 1 1 49 49 HIS HB2 H 1 3.09175 0.100 . 1 . . . . 49 HIS HB2 . 16574 1 487 . 1 1 49 49 HIS HB3 H 1 2.9935 0.100 . 1 . . . . 49 HIS HB3 . 16574 1 488 . 1 1 49 49 HIS CA C 13 55.126 0.300 . 1 . . . . 49 HIS CA . 16574 1 489 . 1 1 49 49 HIS CB C 13 27.902 0.300 . 1 . . . . 49 HIS CB . 16574 1 490 . 1 1 49 49 HIS N N 15 122.9415 0.300 . 1 . . . . 49 HIS N . 16574 1 491 . 2 2 1 1 SER H H 1 8.227 0.100 . 1 . . . . 109 SER HN . 16574 2 492 . 2 2 1 1 SER HA H 1 4.315 0.100 . 1 . . . . 109 SER HA . 16574 2 493 . 2 2 1 1 SER HB2 H 1 3.723 0.100 . 1 . . . . 109 SER HB2 . 16574 2 494 . 2 2 1 1 SER HB3 H 1 3.686 0.100 . 1 . . . . 109 SER HB3 . 16574 2 495 . 2 2 2 2 ASP H H 1 8.350 0.100 . 1 . . . . 110 ASP HN . 16574 2 496 . 2 2 2 2 ASP HA H 1 4.771 0.100 . 1 . . . . 110 ASP HA . 16574 2 497 . 2 2 2 2 ASP HB2 H 1 2.652 0.100 . 1 . . . . 110 ASP HB2 . 16574 2 498 . 2 2 2 2 ASP HB3 H 1 2.392 0.100 . 1 . . . . 110 ASP HB3 . 16574 2 499 . 2 2 3 3 PRO HA H 1 4.320 0.100 . 1 . . . . 111 PRO HA . 16574 2 500 . 2 2 3 3 PRO HB2 H 1 2.170 0.100 . 1 . . . . 111 PRO HB2 . 16574 2 501 . 2 2 3 3 PRO HB3 H 1 1.927 0.100 . 1 . . . . 111 PRO HB3 . 16574 2 502 . 2 2 3 3 PRO HD2 H 1 3.775 0.100 . 2 . . . . 111 PRO HD2 . 16574 2 503 . 2 2 3 3 PRO HD3 H 1 3.686 0.100 . 2 . . . . 111 PRO HD3 . 16574 2 504 . 2 2 3 3 PRO HG3 H 1 2.656 0.100 . 2 . . . . 111 PRO HG3 . 16574 2 505 . 2 2 4 4 GLN H H 1 8.508 0.100 . 1 . . . . 112 GLN HN . 16574 2 506 . 2 2 4 4 GLN HA H 1 4.2225 0.100 . 1 . . . . 112 GLN HA . 16574 2 507 . 2 2 4 4 GLN HB2 H 1 2.0115 0.100 . 1 . . . . 112 GLN HB2 . 16574 2 508 . 2 2 4 4 GLN HB3 H 1 1.897 0.100 . 1 . . . . 112 GLN HB3 . 16574 2 509 . 2 2 4 4 GLN HE21 H 1 6.937 0.100 . 2 . . . . 112 GLN HE21 . 16574 2 510 . 2 2 4 4 GLN HE22 H 1 7.569 0.100 . 2 . . . . 112 GLN HE22 . 16574 2 511 . 2 2 4 4 GLN HG2 H 1 2.291 0.100 . 2 . . . . 112 GLN HG2 . 16574 2 512 . 2 2 4 4 GLN HG3 H 1 2.241 0.100 . 2 . . . . 112 GLN HG3 . 16574 2 513 . 2 2 5 5 ILE H H 1 8.082 0.100 . 1 . . . . 113 ILE HN . 16574 2 514 . 2 2 5 5 ILE HA H 1 4.4605 0.100 . 1 . . . . 113 ILE HA . 16574 2 515 . 2 2 5 5 ILE HB H 1 1.776 0.100 . 1 . . . . 113 ILE HB . 16574 2 516 . 2 2 5 5 ILE HD11 H 1 0.738 0.100 . 1 . . . . 113 ILE QD1 . 16574 2 517 . 2 2 5 5 ILE HD12 H 1 0.738 0.100 . 1 . . . . 113 ILE QD1 . 16574 2 518 . 2 2 5 5 ILE HD13 H 1 0.738 0.100 . 1 . . . . 113 ILE QD1 . 16574 2 519 . 2 2 5 5 ILE HG12 H 1 1.361 0.100 . 2 . . . . 113 ILE HG12 . 16574 2 520 . 2 2 5 5 ILE HG13 H 1 1.055 0.100 . 2 . . . . 113 ILE HG13 . 16574 2 521 . 2 2 5 5 ILE HG21 H 1 0.8615 0.100 . 1 . . . . 113 ILE QG2 . 16574 2 522 . 2 2 5 5 ILE HG22 H 1 0.8615 0.100 . 1 . . . . 113 ILE QG2 . 16574 2 523 . 2 2 5 5 ILE HG23 H 1 0.8615 0.100 . 1 . . . . 113 ILE QG2 . 16574 2 524 . 2 2 6 6 PRO HA H 1 4.564 0.100 . 1 . . . . 114 PRO HA . 16574 2 525 . 2 2 6 6 PRO HB2 H 1 2.193 0.100 . 1 . . . . 114 PRO HB2 . 16574 2 526 . 2 2 6 6 PRO HB3 H 1 1.718 0.100 . 1 . . . . 114 PRO HB3 . 16574 2 527 . 2 2 6 6 PRO HD2 H 1 3.725 0.100 . 2 . . . . 114 PRO HD2 . 16574 2 528 . 2 2 6 6 PRO HD3 H 1 3.4785 0.100 . 2 . . . . 114 PRO HD3 . 16574 2 529 . 2 2 6 6 PRO HG2 H 1 1.943 0.100 . 2 . . . . 114 PRO HG2 . 16574 2 530 . 2 2 6 6 PRO HG3 H 1 1.832 0.100 . 2 . . . . 114 PRO HG3 . 16574 2 531 . 2 2 7 7 PRO HA H 1 4.336 0.100 . 1 . . . . 115 PRO HA . 16574 2 532 . 2 2 7 7 PRO HB2 H 1 2.168 0.100 . 1 . . . . 115 PRO HB2 . 16574 2 533 . 2 2 7 7 PRO HB3 H 1 1.917 0.100 . 1 . . . . 115 PRO HB3 . 16574 2 534 . 2 2 7 7 PRO HD2 H 1 3.7705 0.100 . 2 . . . . 115 PRO HD2 . 16574 2 535 . 2 2 7 7 PRO HD3 H 1 3.512 0.100 . 2 . . . . 115 PRO HD3 . 16574 2 536 . 2 2 7 7 PRO HG2 H 1 1.854 0.100 . 2 . . . . 115 PRO HG2 . 16574 2 537 . 2 2 7 7 PRO HG3 H 1 1.7195 0.100 . 2 . . . . 115 PRO HG3 . 16574 2 538 . 2 2 8 8 PRO HA H 1 4.263 0.100 . 1 . . . . 116 PRO HA . 16574 2 539 . 2 2 8 8 PRO HB2 H 1 2.111 0.100 . 2 . . . . 116 PRO HB2 . 16574 2 540 . 2 2 8 8 PRO HB3 H 1 1.947 0.100 . 2 . . . . 116 PRO HB3 . 16574 2 541 . 2 2 8 8 PRO HD2 H 1 3.767 0.100 . 2 . . . . 116 PRO HD2 . 16574 2 542 . 2 2 8 8 PRO HD3 H 1 3.637 0.100 . 2 . . . . 116 PRO HD3 . 16574 2 543 . 2 2 8 8 PRO HG2 H 1 1.840 0.100 . 2 . . . . 116 PRO HG2 . 16574 2 544 . 2 2 8 8 PRO HG3 H 1 1.760 0.100 . 2 . . . . 116 PRO HG3 . 16574 2 545 . 2 2 9 9 TYR H H 1 8.162 0.100 . 1 . . . . 117 TYR HN . 16574 2 546 . 2 2 9 9 TYR HA H 1 4.3755 0.100 . 1 . . . . 117 TYR HA . 16574 2 547 . 2 2 9 9 TYR HB2 H 1 2.9385 0.100 . 1 . . . . 117 TYR HB2 . 16574 2 548 . 2 2 9 9 TYR HB3 H 1 2.723 0.100 . 1 . . . . 117 TYR HB3 . 16574 2 549 . 2 2 9 9 TYR HD1 H 1 6.934 0.100 . 3 . . . . 117 TYR QD . 16574 2 550 . 2 2 9 9 TYR HD2 H 1 6.934 0.100 . 3 . . . . 117 TYR QD . 16574 2 551 . 2 2 9 9 TYR HE1 H 1 6.7995 0.100 . 3 . . . . 117 TYR QE . 16574 2 552 . 2 2 9 9 TYR HE2 H 1 6.7995 0.100 . 3 . . . . 117 TYR QE . 16574 2 553 . 2 2 10 10 VAL H H 1 8.297 0.100 . 1 . . . . 118 VAL HN . 16574 2 554 . 2 2 10 10 VAL HA H 1 3.8885 0.100 . 1 . . . . 118 VAL HA . 16574 2 555 . 2 2 10 10 VAL HB H 1 1.763 0.100 . 1 . . . . 118 VAL HB . 16574 2 556 . 2 2 10 10 VAL HG11 H 1 0.851 0.100 . 2 . . . . 118 VAL QG1 . 16574 2 557 . 2 2 10 10 VAL HG12 H 1 0.851 0.100 . 2 . . . . 118 VAL QG1 . 16574 2 558 . 2 2 10 10 VAL HG13 H 1 0.851 0.100 . 2 . . . . 118 VAL QG1 . 16574 2 559 . 2 2 10 10 VAL HG21 H 1 0.731 0.100 . 2 . . . . 118 VAL QG2 . 16574 2 560 . 2 2 10 10 VAL HG22 H 1 0.731 0.100 . 2 . . . . 118 VAL QG2 . 16574 2 561 . 2 2 10 10 VAL HG23 H 1 0.731 0.100 . 2 . . . . 118 VAL QG2 . 16574 2 562 . 2 2 11 11 GLU H H 1 8.665 0.100 . 1 . . . . 119 GLU HN . 16574 2 563 . 2 2 11 11 GLU HA H 1 4.2075 0.100 . 1 . . . . 119 GLU HA . 16574 2 564 . 2 2 11 11 GLU HB2 H 1 1.9125 0.100 . 1 . . . . 119 GLU HB2 . 16574 2 565 . 2 2 11 11 GLU HB3 H 1 1.8405 0.100 . 1 . . . . 119 GLU HB3 . 16574 2 566 . 2 2 11 11 GLU HG2 H 1 2.1145 0.100 . 2 . . . . 119 GLU HG2 . 16574 2 567 . 2 2 11 11 GLU HG3 H 1 1.9945 0.100 . 2 . . . . 119 GLU HG3 . 16574 2 stop_ save_