data_19193 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19193 _Entry.Title ; NMR solution structure of N-terminal domain of (Y81F)-EhCaBP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-25 _Entry.Accession_date 2013-04-25 _Entry.Last_release_date 2013-10-17 _Entry.Original_release_date 2013-10-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Kandala Chary . V. . 19193 2 Ashok Rout . K. . 19193 3 Sunita Patel . . . 19193 4 Alok Bhattacharya . . . 19193 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' . 19193 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 19193 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19193 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 248 19193 '15N chemical shifts' 60 19193 '1H chemical shifts' 323 19193 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 . . 2013-10-17 2013-04-25 original author . 19193 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19196 'N-terminal domain of (Y81F)-EhCaBP1' 19193 BMRB 19197 'C-terminal structure of (Y81F)-EhCaBP1' 19193 PDB 2M7K 'BMRB Entry Tracking System' 19193 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19193 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23782698 _Citation.Full_citation . _Citation.Title 'Functional manipulation of a calcium binding protein from E. histolytica guided by paramagnetic NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _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 Kandala Chary . V. . 19193 1 2 Ashok Rout . K. . 19193 1 3 Sunita Patel . . . 19193 1 4 Alok Bhattacharya . . . 19193 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19193 _Assembly.ID 1 _Assembly.Name (Y81F)-EhCaBP1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 (Y81F)-EhCaBP1 1 $(Y81F)-EhCaBP1 A . yes native no no . . . 19193 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_(Y81F)-EhCaBP1 _Entity.Sf_category entity _Entity.Sf_framecode (Y81F)-EhCaBP1 _Entity.Entry_ID 19193 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name (Y81F)-EhCaBP1 _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 ; MAEALFKEIDVNGDGAVSYE EVKAFVSKKRAIKNEQLLQL IFKSIDADGNGEIDQNEFAK FYGSIQ ; _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 66 _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 14742.640 _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 19196 . (Y81F)-EhCaBP1 . . . . . 100.00 66 100.00 100.00 5.22e-37 . . . . 19193 1 2 no PDB 2M7K . "Nmr Solution Structure Of N-terminal Domain Of (y81f)-ehcabp1" . . . . . 100.00 66 100.00 100.00 5.22e-37 . . . . 19193 1 3 no PDB 2M7M . "N-terminal Domain Of Ehcabp1 Structure" . . . . . 100.00 66 100.00 100.00 5.22e-37 . . . . 19193 1 4 no PDB 3LI6 . "Crystal Structure And Trimer-Monomer Transition Of N-Terminal Domain Of Ehcabp1 From Entamoeba Histolytica" . . . . . 100.00 66 100.00 100.00 5.22e-37 . . . . 19193 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 MET . 19193 1 2 2 ALA . 19193 1 3 3 GLU . 19193 1 4 4 ALA . 19193 1 5 5 LEU . 19193 1 6 6 PHE . 19193 1 7 7 LYS . 19193 1 8 8 GLU . 19193 1 9 9 ILE . 19193 1 10 10 ASP . 19193 1 11 11 VAL . 19193 1 12 12 ASN . 19193 1 13 13 GLY . 19193 1 14 14 ASP . 19193 1 15 15 GLY . 19193 1 16 16 ALA . 19193 1 17 17 VAL . 19193 1 18 18 SER . 19193 1 19 19 TYR . 19193 1 20 20 GLU . 19193 1 21 21 GLU . 19193 1 22 22 VAL . 19193 1 23 23 LYS . 19193 1 24 24 ALA . 19193 1 25 25 PHE . 19193 1 26 26 VAL . 19193 1 27 27 SER . 19193 1 28 28 LYS . 19193 1 29 29 LYS . 19193 1 30 30 ARG . 19193 1 31 31 ALA . 19193 1 32 32 ILE . 19193 1 33 33 LYS . 19193 1 34 34 ASN . 19193 1 35 35 GLU . 19193 1 36 36 GLN . 19193 1 37 37 LEU . 19193 1 38 38 LEU . 19193 1 39 39 GLN . 19193 1 40 40 LEU . 19193 1 41 41 ILE . 19193 1 42 42 PHE . 19193 1 43 43 LYS . 19193 1 44 44 SER . 19193 1 45 45 ILE . 19193 1 46 46 ASP . 19193 1 47 47 ALA . 19193 1 48 48 ASP . 19193 1 49 49 GLY . 19193 1 50 50 ASN . 19193 1 51 51 GLY . 19193 1 52 52 GLU . 19193 1 53 53 ILE . 19193 1 54 54 ASP . 19193 1 55 55 GLN . 19193 1 56 56 ASN . 19193 1 57 57 GLU . 19193 1 58 58 PHE . 19193 1 59 59 ALA . 19193 1 60 60 LYS . 19193 1 61 61 PHE . 19193 1 62 62 TYR . 19193 1 63 63 GLY . 19193 1 64 64 SER . 19193 1 65 65 ILE . 19193 1 66 66 GLN . 19193 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 . MET 1 1 19193 1 . ALA 2 2 19193 1 . GLU 3 3 19193 1 . ALA 4 4 19193 1 . LEU 5 5 19193 1 . PHE 6 6 19193 1 . LYS 7 7 19193 1 . GLU 8 8 19193 1 . ILE 9 9 19193 1 . ASP 10 10 19193 1 . VAL 11 11 19193 1 . ASN 12 12 19193 1 . GLY 13 13 19193 1 . ASP 14 14 19193 1 . GLY 15 15 19193 1 . ALA 16 16 19193 1 . VAL 17 17 19193 1 . SER 18 18 19193 1 . TYR 19 19 19193 1 . GLU 20 20 19193 1 . GLU 21 21 19193 1 . VAL 22 22 19193 1 . LYS 23 23 19193 1 . ALA 24 24 19193 1 . PHE 25 25 19193 1 . VAL 26 26 19193 1 . SER 27 27 19193 1 . LYS 28 28 19193 1 . LYS 29 29 19193 1 . ARG 30 30 19193 1 . ALA 31 31 19193 1 . ILE 32 32 19193 1 . LYS 33 33 19193 1 . ASN 34 34 19193 1 . GLU 35 35 19193 1 . GLN 36 36 19193 1 . LEU 37 37 19193 1 . LEU 38 38 19193 1 . GLN 39 39 19193 1 . LEU 40 40 19193 1 . ILE 41 41 19193 1 . PHE 42 42 19193 1 . LYS 43 43 19193 1 . SER 44 44 19193 1 . ILE 45 45 19193 1 . ASP 46 46 19193 1 . ALA 47 47 19193 1 . ASP 48 48 19193 1 . GLY 49 49 19193 1 . ASN 50 50 19193 1 . GLY 51 51 19193 1 . GLU 52 52 19193 1 . ILE 53 53 19193 1 . ASP 54 54 19193 1 . GLN 55 55 19193 1 . ASN 56 56 19193 1 . GLU 57 57 19193 1 . PHE 58 58 19193 1 . ALA 59 59 19193 1 . LYS 60 60 19193 1 . PHE 61 61 19193 1 . TYR 62 62 19193 1 . GLY 63 63 19193 1 . SER 64 64 19193 1 . ILE 65 65 19193 1 . GLN 66 66 19193 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19193 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $(Y81F)-EhCaBP1 . 5759 organism . 'Entamoeba histolytica' Eukaryotes . . Eukaryota . Entamoeba histolytica . . . . . . . . . . . . . . . . . . . . . 19193 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 19193 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $(Y81F)-EhCaBP1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET30a . . . . . . 19193 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19193 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details (u-15N),(Y81F)-EhCaBP1 _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 (Y81F)-EhCaBP1 '[U-99% 15N]' . . 1 $(Y81F)-EhCaBP1 . . 0.8 . . mM 0.1 . . . 19193 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19193 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19193 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19193 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(u-15N/13C), (Y81F)-EhCaBP1' _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 (Y81F)-EhCaBP1 '[U-99% 13C; U-99% 15N]' . . 1 $(Y81F)-EhCaBP1 . . 0.8 . . mM 0.1 . . . 19193 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19193 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19193 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19193 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(u-15N/13C), (Y81F)-EhCaBP1' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 (Y81F)-EhCaBP1 '[U-99% 13C; U-99% 15N]' . . 1 $(Y81F)-EhCaBP1 . . 0.8 . . mM 0.1 . . . 19193 3 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19193 3 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 19193 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 19193 1 pH 7.4 . pH 19193 1 pressure 1 . atm 19193 1 temperature 298 . K 19193 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19193 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19193 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19193 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19193 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19193 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19193 2 'data analysis' 19193 2 'peak picking' 19193 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19193 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19193 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19193 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19193 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19193 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19193 4 processing 19193 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19193 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19193 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19193 5 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 19193 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19193 _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 . 800 . . . 19193 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 19193 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19193 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 19193 _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 . . . . . . . . . 19193 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19193 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19193 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 19193 _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' . . . 19193 1 3 '3D HNCO' . . . 19193 1 4 '3D HNCACB' . . . 19193 1 6 '3D 1H-15N TOCSY' . . . 19193 1 8 '3D HCCH-TOCSY' . . . 19193 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 LEU H H 1 7.998 0.02 . 1 . . . A 5 LEU H . 19193 1 2 . 1 1 5 5 LEU HA H 1 4.210 0.02 . 1 . . . A 5 LEU HA . 19193 1 3 . 1 1 5 5 LEU HB2 H 1 1.690 0.02 . 2 . . . A 5 LEU HB2 . 19193 1 4 . 1 1 5 5 LEU HG H 1 1.580 0.02 . 1 . . . A 5 LEU HG . 19193 1 5 . 1 1 5 5 LEU HD11 H 1 0.820 0.02 . 2 . . . A 5 LEU HD11 . 19193 1 6 . 1 1 5 5 LEU HD12 H 1 0.820 0.02 . 2 . . . A 5 LEU HD12 . 19193 1 7 . 1 1 5 5 LEU HD13 H 1 0.820 0.02 . 2 . . . A 5 LEU HD13 . 19193 1 8 . 1 1 5 5 LEU CA C 13 58.825 0.30 . 1 . . . A 5 LEU CA . 19193 1 9 . 1 1 5 5 LEU CB C 13 42.265 0.30 . 1 . . . A 5 LEU CB . 19193 1 10 . 1 1 5 5 LEU CG C 13 29.002 0.30 . 1 . . . A 5 LEU CG . 19193 1 11 . 1 1 5 5 LEU CD1 C 13 25.063 0.30 . 1 . . . A 5 LEU CD1 . 19193 1 12 . 1 1 5 5 LEU CD2 C 13 24.275 0.30 . 1 . . . A 5 LEU CD2 . 19193 1 13 . 1 1 5 5 LEU N N 15 120.669 0.02 . 1 . . . A 5 LEU N . 19193 1 14 . 1 1 6 6 PHE H H 1 7.276 0.02 . 1 . . . A 6 PHE H . 19193 1 15 . 1 1 6 6 PHE HA H 1 3.860 0.02 . 1 . . . A 6 PHE HA . 19193 1 16 . 1 1 6 6 PHE HB2 H 1 2.650 0.02 . 2 . . . A 6 PHE HB2 . 19193 1 17 . 1 1 6 6 PHE HB3 H 1 2.250 0.02 . 2 . . . A 6 PHE HB3 . 19193 1 18 . 1 1 6 6 PHE C C 13 175.520 0.30 . 1 . . . A 6 PHE C . 19193 1 19 . 1 1 6 6 PHE CA C 13 63.214 0.30 . 1 . . . A 6 PHE CA . 19193 1 20 . 1 1 6 6 PHE CB C 13 39.018 0.30 . 1 . . . A 6 PHE CB . 19193 1 21 . 1 1 6 6 PHE N N 15 117.996 0.30 . 1 . . . A 6 PHE N . 19193 1 22 . 1 1 7 7 LYS H H 1 7.523 0.02 . 1 . . . A 7 LYS H . 19193 1 23 . 1 1 7 7 LYS HA H 1 3.961 0.02 . 1 . . . A 7 LYS HA . 19193 1 24 . 1 1 7 7 LYS HB2 H 1 1.881 0.02 . 2 . . . A 7 LYS HB2 . 19193 1 25 . 1 1 7 7 LYS HG2 H 1 1.390 0.02 . 1 . . . A 7 LYS HG2 . 19193 1 26 . 1 1 7 7 LYS HD2 H 1 1.720 0.02 . 2 . . . A 7 LYS HD2 . 19193 1 27 . 1 1 7 7 LYS C C 13 175.105 0.30 . 1 . . . A 7 LYS C . 19193 1 28 . 1 1 7 7 LYS CA C 13 58.770 0.30 . 1 . . . A 7 LYS CA . 19193 1 29 . 1 1 7 7 LYS CB C 13 32.237 0.30 . 1 . . . A 7 LYS CB . 19193 1 30 . 1 1 7 7 LYS CG C 13 24.838 0.30 . 1 . . . A 7 LYS CG . 19193 1 31 . 1 1 7 7 LYS CD C 13 28.776 0.30 . 1 . . . A 7 LYS CD . 19193 1 32 . 1 1 7 7 LYS CE C 13 42.281 0.30 . 1 . . . A 7 LYS CE . 19193 1 33 . 1 1 7 7 LYS N N 15 114.616 0.30 . 1 . . . A 7 LYS N . 19193 1 34 . 1 1 8 8 GLU H H 1 7.276 0.02 . 1 . . . A 8 GLU H . 19193 1 35 . 1 1 8 8 GLU HA H 1 3.860 0.02 . 1 . . . A 8 GLU HA . 19193 1 36 . 1 1 8 8 GLU HB2 H 1 2.120 0.02 . 2 . . . A 8 GLU HB2 . 19193 1 37 . 1 1 8 8 GLU HB3 H 1 2.220 0.02 . 2 . . . A 8 GLU HB3 . 19193 1 38 . 1 1 8 8 GLU HG2 H 1 2.290 0.02 . 1 . . . A 8 GLU HG2 . 19193 1 39 . 1 1 8 8 GLU C C 13 174.994 0.30 . 1 . . . A 8 GLU C . 19193 1 40 . 1 1 8 8 GLU CA C 13 58.259 0.30 . 1 . . . A 8 GLU CA . 19193 1 41 . 1 1 8 8 GLU CB C 13 29.303 0.30 . 1 . . . A 8 GLU CB . 19193 1 42 . 1 1 8 8 GLU CG C 13 36.542 0.30 . 1 . . . A 8 GLU CG . 19193 1 43 . 1 1 8 8 GLU N N 15 117.996 0.30 . 1 . . . A 8 GLU N . 19193 1 44 . 1 1 9 9 ILE H H 1 7.166 0.02 . 1 . . . A 9 ILE H . 19193 1 45 . 1 1 9 9 ILE HA H 1 3.442 0.02 . 1 . . . A 9 ILE HA . 19193 1 46 . 1 1 9 9 ILE HB H 1 1.460 0.02 . 1 . . . A 9 ILE HB . 19193 1 47 . 1 1 9 9 ILE HG12 H 1 1.160 0.02 . 2 . . . A 9 ILE HG12 . 19193 1 48 . 1 1 9 9 ILE HD11 H 1 0.820 0.02 . 1 . . . A 9 ILE HD11 . 19193 1 49 . 1 1 9 9 ILE HD12 H 1 0.820 0.02 . 1 . . . A 9 ILE HD12 . 19193 1 50 . 1 1 9 9 ILE HD13 H 1 0.820 0.02 . 1 . . . A 9 ILE HD13 . 19193 1 51 . 1 1 9 9 ILE C C 13 177.62 0.30 . 1 . . . A 9 ILE C . 19193 1 52 . 1 1 9 9 ILE CA C 13 63.411 0.30 . 1 . . . A 9 ILE CA . 19193 1 53 . 1 1 9 9 ILE CB C 13 37.711 0.30 . 1 . . . A 9 ILE CB . 19193 1 54 . 1 1 9 9 ILE CG1 C 13 27.426 0.30 . 1 . . . A 9 ILE CG1 . 19193 1 55 . 1 1 9 9 ILE CG2 C 13 19.211 0.30 . 1 . . . A 9 ILE CG2 . 19193 1 56 . 1 1 9 9 ILE CD1 C 13 13.927 0.30 . 1 . . . A 9 ILE CD1 . 19193 1 57 . 1 1 9 9 ILE N N 15 117.880 0.30 . 1 . . . A 9 ILE N . 19193 1 58 . 1 1 10 10 ASP H H 1 7.629 0.02 . 1 . . . A 10 ASP H . 19193 1 59 . 1 1 10 10 ASP HA H 1 3.852 0.02 . 1 . . . A 10 ASP HA . 19193 1 60 . 1 1 10 10 ASP HB2 H 1 2.500 0.02 . 2 . . . A 10 ASP HB2 . 19193 1 61 . 1 1 10 10 ASP HB3 H 1 1.590 0.02 . 2 . . . A 10 ASP HB3 . 19193 1 62 . 1 1 10 10 ASP C C 13 174.446 0.30 . 1 . . . A 10 ASP C . 19193 1 63 . 1 1 10 10 ASP CA C 13 52.387 0.30 . 1 . . . A 10 ASP CA . 19193 1 64 . 1 1 10 10 ASP CB C 13 38.297 0.30 . 1 . . . A 10 ASP CB . 19193 1 65 . 1 1 10 10 ASP N N 15 119.154 0.30 . 1 . . . A 10 ASP N . 19193 1 66 . 1 1 11 11 VAL H H 1 7.956 0.02 . 1 . . . A 11 VAL H . 19193 1 67 . 1 1 11 11 VAL HA H 1 3.810 0.02 . 1 . . . A 11 VAL HA . 19193 1 68 . 1 1 11 11 VAL HB H 1 2.150 0.02 . 1 . . . A 11 VAL HB . 19193 1 69 . 1 1 11 11 VAL HG11 H 1 0.850 0.02 . 2 . . . A 11 VAL HG11 . 19193 1 70 . 1 1 11 11 VAL HG12 H 1 0.850 0.02 . 2 . . . A 11 VAL HG12 . 19193 1 71 . 1 1 11 11 VAL HG13 H 1 0.850 0.02 . 2 . . . A 11 VAL HG13 . 19193 1 72 . 1 1 11 11 VAL C C 13 174.883 0.30 . 1 . . . A 11 VAL C . 19193 1 73 . 1 1 11 11 VAL CA C 13 64.888 0.30 . 1 . . . A 11 VAL CA . 19193 1 74 . 1 1 11 11 VAL CB C 13 31.920 0.30 . 1 . . . A 11 VAL CB . 19193 1 75 . 1 1 11 11 VAL CG1 C 13 21.686 0.30 . 1 . . . A 11 VAL CG1 . 19193 1 76 . 1 1 11 11 VAL CG2 C 13 21.011 0.30 . 1 . . . A 11 VAL CG2 . 19193 1 77 . 1 1 11 11 VAL N N 15 124.080 0.30 . 1 . . . A 11 VAL N . 19193 1 78 . 1 1 12 12 ASN H H 1 7.630 0.02 . 1 . . . A 12 ASN H . 19193 1 79 . 1 1 12 12 ASN HA H 1 4.760 0.02 . 1 . . . A 12 ASN HA . 19193 1 80 . 1 1 12 12 ASN HB2 H 1 3.350 0.02 . 2 . . . A 12 ASN HB2 . 19193 1 81 . 1 1 12 12 ASN HB3 H 1 2.970 0.02 . 2 . . . A 12 ASN HB3 . 19193 1 82 . 1 1 12 12 ASN C C 13 173.671 0.30 . 1 . . . A 12 ASN C . 19193 1 83 . 1 1 12 12 ASN CA C 13 51.618 0.30 . 1 . . . A 12 ASN CA . 19193 1 84 . 1 1 12 12 ASN CB C 13 36.572 0.30 . 1 . . . A 12 ASN CB . 19193 1 85 . 1 1 12 12 ASN N N 15 114.490 0.30 . 1 . . . A 12 ASN N . 19193 1 86 . 1 1 13 13 GLY H H 1 7.643 0.02 . 1 . . . A 13 GLY H . 19193 1 87 . 1 1 13 13 GLY HA2 H 1 4.430 0.02 . 1 . . . A 13 GLY HA2 . 19193 1 88 . 1 1 13 13 GLY C C 13 172.031 0.30 . 1 . . . A 13 GLY C . 19193 1 89 . 1 1 13 13 GLY CA C 13 46.998 0.30 . 1 . . . A 13 GLY CA . 19193 1 90 . 1 1 13 13 GLY N N 15 109.255 0.30 . 1 . . . A 13 GLY N . 19193 1 91 . 1 1 14 14 ASP H H 1 7.956 0.02 . 1 . . . A 14 ASP H . 19193 1 92 . 1 1 14 14 ASP HA H 1 4.530 0.02 . 1 . . . A 14 ASP HA . 19193 1 93 . 1 1 14 14 ASP HB2 H 1 3.190 0.02 . 2 . . . A 14 ASP HB2 . 19193 1 94 . 1 1 14 14 ASP HB3 H 1 2.490 0.02 . 2 . . . A 14 ASP HB3 . 19193 1 95 . 1 1 14 14 ASP C C 13 174.877 0.30 . 1 . . . A 14 ASP C . 19193 1 96 . 1 1 14 14 ASP CA C 13 52.873 0.30 . 1 . . . A 14 ASP CA . 19193 1 97 . 1 1 14 14 ASP CB C 13 40.029 0.30 . 1 . . . A 14 ASP CB . 19193 1 98 . 1 1 14 14 ASP N N 15 118.441 0.30 . 1 . . . A 14 ASP N . 19193 1 99 . 1 1 15 15 GLY H H 1 10.286 0.02 . 1 . . . A 15 GLY H . 19193 1 100 . 1 1 15 15 GLY HA2 H 1 4.531 0.02 . 1 . . . A 15 GLY HA2 . 19193 1 101 . 1 1 15 15 GLY C C 13 169.627 0.30 . 1 . . . A 15 GLY C . 19193 1 102 . 1 1 15 15 GLY CA C 13 45.873 0.30 . 1 . . . A 15 GLY CA . 19193 1 103 . 1 1 15 15 GLY N N 15 118.441 0.30 . 1 . . . A 15 GLY N . 19193 1 104 . 1 1 16 16 ALA H H 1 7.883 0.02 . 1 . . . A 16 ALA H . 19193 1 105 . 1 1 16 16 ALA HA H 1 4.930 0.02 . 1 . . . A 16 ALA HA . 19193 1 106 . 1 1 16 16 ALA HB1 H 1 1.160 0.02 . 1 . . . A 16 ALA HB1 . 19193 1 107 . 1 1 16 16 ALA HB2 H 1 1.160 0.02 . 1 . . . A 16 ALA HB2 . 19193 1 108 . 1 1 16 16 ALA HB3 H 1 1.160 0.02 . 1 . . . A 16 ALA HB3 . 19193 1 109 . 1 1 16 16 ALA C C 13 172.696 0.30 . 1 . . . A 16 ALA C . 19193 1 110 . 1 1 16 16 ALA CA C 13 49.879 0.30 . 1 . . . A 16 ALA CA . 19193 1 111 . 1 1 16 16 ALA CB C 13 22.138 0.30 . 1 . . . A 16 ALA CB . 19193 1 112 . 1 1 16 16 ALA N N 15 122.512 0.30 . 1 . . . A 16 ALA N . 19193 1 113 . 1 1 17 17 VAL H H 1 9.373 0.02 . 1 . . . A 17 VAL H . 19193 1 114 . 1 1 17 17 VAL HA H 1 4.940 0.02 . 1 . . . A 17 VAL HA . 19193 1 115 . 1 1 17 17 VAL HB H 1 1.900 0.02 . 1 . . . A 17 VAL HB . 19193 1 116 . 1 1 17 17 VAL HG11 H 1 0.780 0.02 . 2 . . . A 17 VAL HG11 . 19193 1 117 . 1 1 17 17 VAL HG12 H 1 0.780 0.02 . 2 . . . A 17 VAL HG12 . 19193 1 118 . 1 1 17 17 VAL HG13 H 1 0.780 0.02 . 2 . . . A 17 VAL HG13 . 19193 1 119 . 1 1 17 17 VAL C C 13 172.461 0.30 . 1 . . . A 17 VAL C . 19193 1 120 . 1 1 17 17 VAL CA C 13 60.441 0.30 . 1 . . . A 17 VAL CA . 19193 1 121 . 1 1 17 17 VAL CB C 13 32.536 0.30 . 1 . . . A 17 VAL CB . 19193 1 122 . 1 1 17 17 VAL CG1 C 13 23.825 0.30 . 1 . . . A 17 VAL CG1 . 19193 1 123 . 1 1 17 17 VAL N N 15 124.615 0.30 . 1 . . . A 17 VAL N . 19193 1 124 . 1 1 18 18 SER H H 1 8.885 0.02 . 1 . . . A 18 SER H . 19193 1 125 . 1 1 18 18 SER HA H 1 4.970 0.02 . 1 . . . A 18 SER HA . 19193 1 126 . 1 1 18 18 SER HB2 H 1 4.570 0.02 . 2 . . . A 18 SER HB2 . 19193 1 127 . 1 1 18 18 SER HB3 H 1 4.100 0.02 . 2 . . . A 18 SER HB3 . 19193 1 128 . 1 1 18 18 SER C C 13 172.145 0.02 . 1 . . . A 18 SER C . 19193 1 129 . 1 1 18 18 SER CA C 13 55.641 0.02 . 1 . . . A 18 SER CA . 19193 1 130 . 1 1 18 18 SER CB C 13 66.313 0.02 . 1 . . . A 18 SER CB . 19193 1 131 . 1 1 18 18 SER N N 15 125.090 0.02 . 1 . . . A 18 SER N . 19193 1 132 . 1 1 19 19 TYR H H 1 9.180 0.02 . 1 . . . A 19 TYR H . 19193 1 133 . 1 1 19 19 TYR HA H 1 4.960 0.02 . 1 . . . A 19 TYR HA . 19193 1 134 . 1 1 19 19 TYR HB2 H 1 2.490 0.02 . 2 . . . A 19 TYR HB2 . 19193 1 135 . 1 1 19 19 TYR HB3 H 1 1.910 0.02 . 2 . . . A 19 TYR HB3 . 19193 1 136 . 1 1 19 19 TYR C C 13 174.218 0.30 . 1 . . . A 19 TYR C . 19193 1 137 . 1 1 19 19 TYR CA C 13 62.398 0.30 . 1 . . . A 19 TYR CA . 19193 1 138 . 1 1 19 19 TYR CB C 13 36.859 0.30 . 1 . . . A 19 TYR CB . 19193 1 139 . 1 1 19 19 TYR N N 15 123.319 0.30 . 1 . . . A 19 TYR N . 19193 1 140 . 1 1 20 20 GLU H H 1 8.520 0.02 . 1 . . . A 20 GLU H . 19193 1 141 . 1 1 20 20 GLU HA H 1 4.780 0.02 . 1 . . . A 20 GLU HA . 19193 1 142 . 1 1 20 20 GLU HB2 H 1 2.050 0.02 . 2 . . . A 20 GLU HB2 . 19193 1 143 . 1 1 20 20 GLU HG2 H 1 2.370 0.02 . 1 . . . A 20 GLU HG2 . 19193 1 144 . 1 1 20 20 GLU C C 13 177.285 0.30 . 1 . . . A 20 GLU C . 19193 1 145 . 1 1 20 20 GLU CA C 13 59.770 0.30 . 1 . . . A 20 GLU CA . 19193 1 146 . 1 1 20 20 GLU CB C 13 28.465 0.30 . 1 . . . A 20 GLU CB . 19193 1 147 . 1 1 20 20 GLU CG C 13 36.879 0.30 . 1 . . . A 20 GLU CG . 19193 1 148 . 1 1 20 20 GLU N N 15 117.323 0.30 . 1 . . . A 20 GLU N . 19193 1 149 . 1 1 21 21 GLU H H 1 7.738 0.02 . 1 . . . A 21 GLU H . 19193 1 150 . 1 1 21 21 GLU HA H 1 4.780 0.02 . 1 . . . A 21 GLU HA . 19193 1 151 . 1 1 21 21 GLU HB2 H 1 2.380 0.02 . 2 . . . A 21 GLU HB2 . 19193 1 152 . 1 1 21 21 GLU HG2 H 1 2.190 0.02 . 1 . . . A 21 GLU HG2 . 19193 1 153 . 1 1 21 21 GLU C C 13 177.617 0.30 . 1 . . . A 21 GLU C . 19193 1 154 . 1 1 21 21 GLU CA C 13 58.901 0.30 . 1 . . . A 21 GLU CA . 19193 1 155 . 1 1 21 21 GLU CB C 13 27.898 0.30 . 1 . . . A 21 GLU CB . 19193 1 156 . 1 1 21 21 GLU CG C 13 37.555 0.30 . 1 . . . A 21 GLU CG . 19193 1 157 . 1 1 21 21 GLU N N 15 120.067 0.30 . 1 . . . A 21 GLU N . 19193 1 158 . 1 1 22 22 VAL H H 1 8.110 0.02 . 1 . . . A 22 VAL H . 19193 1 159 . 1 1 22 22 VAL HA H 1 3.500 0.02 . 1 . . . A 22 VAL HA . 19193 1 160 . 1 1 22 22 VAL HB H 1 2.250 0.02 . 1 . . . A 22 VAL HB . 19193 1 161 . 1 1 22 22 VAL HG11 H 1 0.850 0.02 . 2 . . . A 22 VAL HG11 . 19193 1 162 . 1 1 22 22 VAL HG12 H 1 0.850 0.02 . 2 . . . A 22 VAL HG12 . 19193 1 163 . 1 1 22 22 VAL HG13 H 1 0.850 0.02 . 2 . . . A 22 VAL HG13 . 19193 1 164 . 1 1 22 22 VAL HG21 H 1 0.800 0.02 . 2 . . . A 22 VAL HG21 . 19193 1 165 . 1 1 22 22 VAL HG22 H 1 0.800 0.02 . 2 . . . A 22 VAL HG22 . 19193 1 166 . 1 1 22 22 VAL HG23 H 1 0.800 0.02 . 2 . . . A 22 VAL HG23 . 19193 1 167 . 1 1 22 22 VAL C C 13 173.899 0.30 . 1 . . . A 22 VAL C . 19193 1 168 . 1 1 22 22 VAL CA C 13 67.530 0.30 . 1 . . . A 22 VAL CA . 19193 1 169 . 1 1 22 22 VAL CB C 13 30.781 0.30 . 1 . . . A 22 VAL CB . 19193 1 170 . 1 1 22 22 VAL CG1 C 13 22.137 0.30 . 1 . . . A 22 VAL CG1 . 19193 1 171 . 1 1 22 22 VAL CG2 C 13 21.011 0.30 . 1 . . . A 22 VAL CG2 . 19193 1 172 . 1 1 22 22 VAL N N 15 122.931 0.30 . 1 . . . A 22 VAL N . 19193 1 173 . 1 1 23 23 LYS H H 1 8.613 0.02 . 1 . . . A 23 LYS H . 19193 1 174 . 1 1 23 23 LYS HA H 1 3.500 0.02 . 1 . . . A 23 LYS HA . 19193 1 175 . 1 1 23 23 LYS HB2 H 1 1.970 0.02 . 2 . . . A 23 LYS HB2 . 19193 1 176 . 1 1 23 23 LYS HG2 H 1 1.380 0.02 . 1 . . . A 23 LYS HG2 . 19193 1 177 . 1 1 23 23 LYS HD2 H 1 1.720 0.02 . 2 . . . A 23 LYS HD2 . 19193 1 178 . 1 1 23 23 LYS HE2 H 1 2.840 0.02 . 2 . . . A 23 LYS HE2 . 19193 1 179 . 1 1 23 23 LYS C C 13 175.965 0.30 . 1 . . . A 23 LYS C . 19193 1 180 . 1 1 23 23 LYS CA C 13 60.155 0.30 . 1 . . . A 23 LYS CA . 19193 1 181 . 1 1 23 23 LYS CB C 13 31.640 0.30 . 1 . . . A 23 LYS CB . 19193 1 182 . 1 1 23 23 LYS CG C 13 24.950 0.30 . 1 . . . A 23 LYS CG . 19193 1 183 . 1 1 23 23 LYS CD C 13 29.677 0.30 . 1 . . . A 23 LYS CD . 19193 1 184 . 1 1 23 23 LYS CE C 13 42.056 0.30 . 1 . . . A 23 LYS CE . 19193 1 185 . 1 1 23 23 LYS N N 15 120.609 0.30 . 1 . . . A 23 LYS N . 19193 1 186 . 1 1 24 24 ALA H H 1 8.038 0.02 . 1 . . . A 24 ALA H . 19193 1 187 . 1 1 24 24 ALA HA H 1 4.020 0.02 . 1 . . . A 24 ALA HA . 19193 1 188 . 1 1 24 24 ALA HB1 H 1 1.530 0.02 . 1 . . . A 24 ALA HB1 . 19193 1 189 . 1 1 24 24 ALA HB2 H 1 1.530 0.02 . 1 . . . A 24 ALA HB2 . 19193 1 190 . 1 1 24 24 ALA HB3 H 1 1.530 0.02 . 1 . . . A 24 ALA HB3 . 19193 1 191 . 1 1 24 24 ALA C C 13 176.843 0.30 . 1 . . . A 24 ALA C . 19193 1 192 . 1 1 24 24 ALA CA C 13 54.755 0.30 . 1 . . . A 24 ALA CA . 19193 1 193 . 1 1 24 24 ALA CB C 13 18.084 0.30 . 1 . . . A 24 ALA CB . 19193 1 194 . 1 1 24 24 ALA N N 15 121.619 0.30 . 1 . . . A 24 ALA N . 19193 1 195 . 1 1 25 25 PHE H H 1 7.668 0.02 . 1 . . . A 25 PHE H . 19193 1 196 . 1 1 25 25 PHE HA H 1 4.220 0.02 . 1 . . . A 25 PHE HA . 19193 1 197 . 1 1 25 25 PHE HB2 H 1 3.510 0.02 . 2 . . . A 25 PHE HB2 . 19193 1 198 . 1 1 25 25 PHE HB3 H 1 3.210 0.02 . 2 . . . A 25 PHE HB3 . 19193 1 199 . 1 1 25 25 PHE C C 13 174.657 0.30 . 1 . . . A 25 PHE C . 19193 1 200 . 1 1 25 25 PHE CA C 13 61.143 0.30 . 1 . . . A 25 PHE CA . 19193 1 201 . 1 1 25 25 PHE CB C 13 39.566 0.30 . 1 . . . A 25 PHE CB . 19193 1 202 . 1 1 25 25 PHE N N 15 118.380 0.30 . 1 . . . A 25 PHE N . 19193 1 203 . 1 1 26 26 VAL H H 1 8.667 0.02 . 1 . . . A 26 VAL H . 19193 1 204 . 1 1 26 26 VAL HA H 1 3.180 0.02 . 1 . . . A 26 VAL HA . 19193 1 205 . 1 1 26 26 VAL HB H 1 2.160 0.02 . 1 . . . A 26 VAL HB . 19193 1 206 . 1 1 26 26 VAL HG11 H 1 0.910 0.02 . 2 . . . A 26 VAL HG11 . 19193 1 207 . 1 1 26 26 VAL HG12 H 1 0.910 0.02 . 2 . . . A 26 VAL HG12 . 19193 1 208 . 1 1 26 26 VAL HG13 H 1 0.910 0.02 . 2 . . . A 26 VAL HG13 . 19193 1 209 . 1 1 26 26 VAL HG21 H 1 0.860 0.02 . 2 . . . A 26 VAL HG21 . 19193 1 210 . 1 1 26 26 VAL HG22 H 1 0.860 0.02 . 2 . . . A 26 VAL HG22 . 19193 1 211 . 1 1 26 26 VAL HG23 H 1 0.860 0.02 . 2 . . . A 26 VAL HG23 . 19193 1 212 . 1 1 26 26 VAL C C 13 175.212 0.30 . 1 . . . A 26 VAL C . 19193 1 213 . 1 1 26 26 VAL CA C 13 66.539 0.30 . 1 . . . A 26 VAL CA . 19193 1 214 . 1 1 26 26 VAL CB C 13 31.406 0.30 . 1 . . . A 26 VAL CB . 19193 1 215 . 1 1 26 26 VAL CG1 C 13 22.587 0.30 . 1 . . . A 26 VAL CG1 . 19193 1 216 . 1 1 26 26 VAL CG2 C 13 21.860 0.30 . 1 . . . A 26 VAL CG2 . 19193 1 217 . 1 1 26 26 VAL N N 15 117.975 0.30 . 1 . . . A 26 VAL N . 19193 1 218 . 1 1 27 27 SER H H 1 8.138 0.02 . 1 . . . A 27 SER H . 19193 1 219 . 1 1 27 27 SER HA H 1 4.900 0.02 . 1 . . . A 27 SER HA . 19193 1 220 . 1 1 27 27 SER HB2 H 1 4.020 0.02 . 2 . . . A 27 SER HB2 . 19193 1 221 . 1 1 27 27 SER C C 13 172.256 0.30 . 1 . . . A 27 SER C . 19193 1 222 . 1 1 27 27 SER CA C 13 60.403 0.30 . 1 . . . A 27 SER CA . 19193 1 223 . 1 1 27 27 SER CB C 13 63.131 0.30 . 1 . . . A 27 SER CB . 19193 1 224 . 1 1 27 27 SER N N 15 112.988 0.30 . 1 . . . A 27 SER N . 19193 1 225 . 1 1 28 28 LYS H H 1 7.077 0.02 . 1 . . . A 28 LYS H . 19193 1 226 . 1 1 28 28 LYS HA H 1 4.060 0.02 . 1 . . . A 28 LYS HA . 19193 1 227 . 1 1 28 28 LYS HB2 H 1 1.830 0.02 . 2 . . . A 28 LYS HB2 . 19193 1 228 . 1 1 28 28 LYS HG2 H 1 1.410 0.02 . 1 . . . A 28 LYS HG2 . 19193 1 229 . 1 1 28 28 LYS HD2 H 1 1.580 0.02 . 2 . . . A 28 LYS HD2 . 19193 1 230 . 1 1 28 28 LYS HE2 H 1 2.860 0.02 . 2 . . . A 28 LYS HE2 . 19193 1 231 . 1 1 28 28 LYS C C 13 174.753 0.30 . 1 . . . A 28 LYS C . 19193 1 232 . 1 1 28 28 LYS CA C 13 57.899 0.30 . 1 . . . A 28 LYS CA . 19193 1 233 . 1 1 28 28 LYS CB C 13 32.223 0.30 . 1 . . . A 28 LYS CB . 19193 1 234 . 1 1 28 28 LYS CG C 13 25.175 0.30 . 1 . . . A 28 LYS CG . 19193 1 235 . 1 1 28 28 LYS CD C 13 29.339 0.30 . 1 . . . A 28 LYS CD . 19193 1 236 . 1 1 28 28 LYS CE C 13 45.770 0.30 . 1 . . . A 28 LYS CE . 19193 1 237 . 1 1 28 28 LYS N N 15 119.278 0.30 . 1 . . . A 28 LYS N . 19193 1 238 . 1 1 29 29 LYS H H 1 7.452 0.02 . 1 . . . A 29 LYS H . 19193 1 239 . 1 1 29 29 LYS HA H 1 4.260 0.02 . 1 . . . A 29 LYS HA . 19193 1 240 . 1 1 29 29 LYS HB2 H 1 1.720 0.02 . 2 . . . A 29 LYS HB2 . 19193 1 241 . 1 1 29 29 LYS HB3 H 1 1.620 0.02 . 2 . . . A 29 LYS HB3 . 19193 1 242 . 1 1 29 29 LYS HG2 H 1 1.580 0.02 . 1 . . . A 29 LYS HG2 . 19193 1 243 . 1 1 29 29 LYS HD2 H 1 1.730 0.02 . 2 . . . A 29 LYS HD2 . 19193 1 244 . 1 1 29 29 LYS HE2 H 1 2.930 0.02 . 2 . . . A 29 LYS HE2 . 19193 1 245 . 1 1 29 29 LYS C C 13 173.137 0.30 . 1 . . . A 29 LYS C . 19193 1 246 . 1 1 29 29 LYS CA C 13 55.008 0.30 . 1 . . . A 29 LYS CA . 19193 1 247 . 1 1 29 29 LYS CB C 13 33.689 0.30 . 1 . . . A 29 LYS CB . 19193 1 248 . 1 1 29 29 LYS CG C 13 24.275 0.30 . 1 . . . A 29 LYS CG . 19193 1 249 . 1 1 29 29 LYS CD C 13 28.101 0.30 . 1 . . . A 29 LYS CD . 19193 1 250 . 1 1 29 29 LYS CE C 13 42.506 0.30 . 1 . . . A 29 LYS CE . 19193 1 251 . 1 1 29 29 LYS N N 15 116.136 0.30 . 1 . . . A 29 LYS N . 19193 1 252 . 1 1 30 30 ARG H H 1 8.079 0.02 . 1 . . . A 30 ARG H . 19193 1 253 . 1 1 30 30 ARG HA H 1 4.470 0.02 . 1 . . . A 30 ARG HA . 19193 1 254 . 1 1 30 30 ARG HB2 H 1 1.900 0.02 . 2 . . . A 30 ARG HB2 . 19193 1 255 . 1 1 30 30 ARG HB3 H 1 1.800 0.02 . 2 . . . A 30 ARG HB3 . 19193 1 256 . 1 1 30 30 ARG HG2 H 1 1.620 0.02 . 1 . . . A 30 ARG HG2 . 19193 1 257 . 1 1 30 30 ARG HD2 H 1 3.210 0.02 . 2 . . . A 30 ARG HD2 . 19193 1 258 . 1 1 30 30 ARG C C 13 169.632 0.30 . 1 . . . A 30 ARG C . 19193 1 259 . 1 1 30 30 ARG CA C 13 54.380 0.30 . 1 . . . A 30 ARG CA . 19193 1 260 . 1 1 30 30 ARG CB C 13 31.072 0.30 . 1 . . . A 30 ARG CB . 19193 1 261 . 1 1 30 30 ARG CG C 13 26.301 0.30 . 1 . . . A 30 ARG CG . 19193 1 262 . 1 1 30 30 ARG CD C 13 43.182 0.30 . 1 . . . A 30 ARG CD . 19193 1 263 . 1 1 30 30 ARG N N 15 116.823 0.30 . 1 . . . A 30 ARG N . 19193 1 264 . 1 1 31 31 ALA H H 1 7.929 0.02 . 1 . . . A 31 ALA H . 19193 1 265 . 1 1 31 31 ALA HA H 1 4.460 0.02 . 1 . . . A 31 ALA HA . 19193 1 266 . 1 1 31 31 ALA HB1 H 1 1.330 0.02 . 1 . . . A 31 ALA HB1 . 19193 1 267 . 1 1 31 31 ALA HB2 H 1 1.330 0.02 . 1 . . . A 31 ALA HB2 . 19193 1 268 . 1 1 31 31 ALA HB3 H 1 1.330 0.02 . 1 . . . A 31 ALA HB3 . 19193 1 269 . 1 1 31 31 ALA C C 13 175.120 0.30 . 1 . . . A 31 ALA C . 19193 1 270 . 1 1 31 31 ALA CA C 13 50.997 0.30 . 1 . . . A 31 ALA CA . 19193 1 271 . 1 1 31 31 ALA CB C 13 18.095 0.30 . 1 . . . A 31 ALA CB . 19193 1 272 . 1 1 31 31 ALA N N 15 121.111 0.30 . 1 . . . A 31 ALA N . 19193 1 273 . 1 1 32 32 ILE H H 1 8.552 0.02 . 1 . . . A 32 ILE H . 19193 1 274 . 1 1 32 32 ILE HA H 1 4.390 0.02 . 1 . . . A 32 ILE HA . 19193 1 275 . 1 1 32 32 ILE HB H 1 1.860 0.02 . 1 . . . A 32 ILE HB . 19193 1 276 . 1 1 32 32 ILE HG12 H 1 1.290 0.02 . 2 . . . A 32 ILE HG12 . 19193 1 277 . 1 1 32 32 ILE HG21 H 1 1.120 0.02 . 1 . . . A 32 ILE HG21 . 19193 1 278 . 1 1 32 32 ILE HG22 H 1 1.120 0.02 . 1 . . . A 32 ILE HG22 . 19193 1 279 . 1 1 32 32 ILE HG23 H 1 1.120 0.02 . 1 . . . A 32 ILE HG23 . 19193 1 280 . 1 1 32 32 ILE HD11 H 1 0.780 0.02 . 1 . . . A 32 ILE HD11 . 19193 1 281 . 1 1 32 32 ILE HD12 H 1 0.780 0.02 . 1 . . . A 32 ILE HD12 . 19193 1 282 . 1 1 32 32 ILE HD13 H 1 0.780 0.02 . 1 . . . A 32 ILE HD13 . 19193 1 283 . 1 1 32 32 ILE C C 13 173.398 0.30 . 1 . . . A 32 ILE C . 19193 1 284 . 1 1 32 32 ILE CA C 13 61.031 0.30 . 1 . . . A 32 ILE CA . 19193 1 285 . 1 1 32 32 ILE CB C 13 37.165 0.30 . 1 . . . A 32 ILE CB . 19193 1 286 . 1 1 32 32 ILE CG1 C 13 26.751 0.30 . 1 . . . A 32 ILE CG1 . 19193 1 287 . 1 1 32 32 ILE CG2 C 13 16.847 0.30 . 1 . . . A 32 ILE CG2 . 19193 1 288 . 1 1 32 32 ILE CD1 C 13 14.034 0.30 . 1 . . . A 32 ILE CD1 . 19193 1 289 . 1 1 32 32 ILE N N 15 123.829 0.30 . 1 . . . A 32 ILE N . 19193 1 290 . 1 1 33 33 LYS H H 1 9.444 0.02 . 1 . . . A 33 LYS H . 19193 1 291 . 1 1 33 33 LYS HA H 1 4.020 0.02 . 1 . . . A 33 LYS HA . 19193 1 292 . 1 1 33 33 LYS HB2 H 1 1.910 0.02 . 2 . . . A 33 LYS HB2 . 19193 1 293 . 1 1 33 33 LYS HG2 H 1 1.410 0.02 . 1 . . . A 33 LYS HG2 . 19193 1 294 . 1 1 33 33 LYS HD2 H 1 1.580 0.02 . 2 . . . A 33 LYS HD2 . 19193 1 295 . 1 1 33 33 LYS HE2 H 1 2.860 0.02 . 2 . . . A 33 LYS HE2 . 19193 1 296 . 1 1 33 33 LYS C C 13 174.009 0.30 . 1 . . . A 33 LYS C . 19193 1 297 . 1 1 33 33 LYS CA C 13 56.641 0.30 . 1 . . . A 33 LYS CA . 19193 1 298 . 1 1 33 33 LYS CB C 13 37.410 0.30 . 1 . . . A 33 LYS CB . 19193 1 299 . 1 1 33 33 LYS CG C 13 25.063 0.30 . 1 . . . A 33 LYS CG . 19193 1 300 . 1 1 33 33 LYS CD C 13 28.889 0.30 . 1 . . . A 33 LYS CD . 19193 1 301 . 1 1 33 33 LYS CE C 13 42.056 0.30 . 1 . . . A 33 LYS CE . 19193 1 302 . 1 1 33 33 LYS N N 15 130.536 0.30 . 1 . . . A 33 LYS N . 19193 1 303 . 1 1 34 34 ASN H H 1 8.724 0.02 . 1 . . . A 34 ASN H . 19193 1 304 . 1 1 34 34 ASN HA H 1 4.780 0.02 . 1 . . . A 34 ASN HA . 19193 1 305 . 1 1 34 34 ASN HB2 H 1 3.070 0.02 . 2 . . . A 34 ASN HB2 . 19193 1 306 . 1 1 34 34 ASN HB3 H 1 2.660 0.02 . 2 . . . A 34 ASN HB3 . 19193 1 307 . 1 1 34 34 ASN C C 13 171.824 0.30 . 1 . . . A 34 ASN C . 19193 1 308 . 1 1 34 34 ASN CA C 13 51.003 0.30 . 1 . . . A 34 ASN CA . 19193 1 309 . 1 1 34 34 ASN CB C 13 38.288 0.30 . 1 . . . A 34 ASN CB . 19193 1 310 . 1 1 34 34 ASN N N 15 120.119 0.30 . 1 . . . A 34 ASN N . 19193 1 311 . 1 1 35 35 GLU H H 1 8.860 0.02 . 1 . . . A 35 GLU H . 19193 1 312 . 1 1 35 35 GLU HA H 1 4.290 0.02 . 1 . . . A 35 GLU HA . 19193 1 313 . 1 1 35 35 GLU HB2 H 1 1.840 0.02 . 2 . . . A 35 GLU HB2 . 19193 1 314 . 1 1 35 35 GLU HB3 H 1 1.650 0.02 . 2 . . . A 35 GLU HB3 . 19193 1 315 . 1 1 35 35 GLU HG2 H 1 2.340 0.02 . 1 . . . A 35 GLU HG2 . 19193 1 316 . 1 1 35 35 GLU C C 13 174.770 0.30 . 1 . . . A 35 GLU C . 19193 1 317 . 1 1 35 35 GLU CA C 13 59.307 0.30 . 1 . . . A 35 GLU CA . 19193 1 318 . 1 1 35 35 GLU CB C 13 28.756 0.30 . 1 . . . A 35 GLU CB . 19193 1 319 . 1 1 35 35 GLU CG C 13 35.416 0.30 . 1 . . . A 35 GLU CG . 19193 1 320 . 1 1 35 35 GLU N N 15 124.613 0.30 . 1 . . . A 35 GLU N . 19193 1 321 . 1 1 36 36 GLN H H 1 8.346 0.02 . 1 . . . A 36 GLN H . 19193 1 322 . 1 1 36 36 GLN HA H 1 4.780 0.02 . 1 . . . A 36 GLN HA . 19193 1 323 . 1 1 36 36 GLN HB2 H 1 2.190 0.02 . 2 . . . A 36 GLN HB2 . 19193 1 324 . 1 1 36 36 GLN HB3 H 1 2.182 0.02 . 2 . . . A 36 GLN HB3 . 19193 1 325 . 1 1 36 36 GLN HG2 H 1 2.360 0.02 . 1 . . . A 36 GLN HG2 . 19193 1 326 . 1 1 36 36 GLN C C 13 176.083 0.30 . 1 . . . A 36 GLN C . 19193 1 327 . 1 1 36 36 GLN CA C 13 59.141 0.30 . 1 . . . A 36 GLN CA . 19193 1 328 . 1 1 36 36 GLN CB C 13 27.596 0.30 . 1 . . . A 36 GLN CB . 19193 1 329 . 1 1 36 36 GLN CG C 13 34.066 0.30 . 1 . . . A 36 GLN CG . 19193 1 330 . 1 1 36 36 GLN N N 15 118.117 0.30 . 1 . . . A 36 GLN N . 19193 1 331 . 1 1 37 37 LEU H H 1 7.469 0.02 . 1 . . . A 37 LEU H . 19193 1 332 . 1 1 37 37 LEU HA H 1 4.100 0.02 . 1 . . . A 37 LEU HA . 19193 1 333 . 1 1 37 37 LEU HB2 H 1 1.970 0.02 . 2 . . . A 37 LEU HB2 . 19193 1 334 . 1 1 37 37 LEU HB3 H 1 1.630 0.02 . 2 . . . A 37 LEU HB3 . 19193 1 335 . 1 1 37 37 LEU HG H 1 1.630 0.02 . 1 . . . A 37 LEU HG . 19193 1 336 . 1 1 37 37 LEU HD11 H 1 0.820 0.02 . 2 . . . A 37 LEU HD11 . 19193 1 337 . 1 1 37 37 LEU HD12 H 1 0.820 0.02 . 2 . . . A 37 LEU HD12 . 19193 1 338 . 1 1 37 37 LEU HD13 H 1 0.820 0.02 . 2 . . . A 37 LEU HD13 . 19193 1 339 . 1 1 37 37 LEU HD21 H 1 0.790 0.02 . 2 . . . A 37 LEU HD21 . 19193 1 340 . 1 1 37 37 LEU HD22 H 1 0.790 0.02 . 2 . . . A 37 LEU HD22 . 19193 1 341 . 1 1 37 37 LEU HD23 H 1 0.790 0.02 . 2 . . . A 37 LEU HD23 . 19193 1 342 . 1 1 37 37 LEU C C 13 175.096 0.30 . 1 . . . A 37 LEU C . 19193 1 343 . 1 1 37 37 LEU CA C 13 57.387 0.30 . 1 . . . A 37 LEU CA . 19193 1 344 . 1 1 37 37 LEU CB C 13 41.203 0.30 . 1 . . . A 37 LEU CB . 19193 1 345 . 1 1 37 37 LEU CG C 13 30.915 0.30 . 1 . . . A 37 LEU CG . 19193 1 346 . 1 1 37 37 LEU CD1 C 13 25.175 0.30 . 1 . . . A 37 LEU CD1 . 19193 1 347 . 1 1 37 37 LEU CD2 C 13 24.590 0.30 . 1 . . . A 37 LEU CD2 . 19193 1 348 . 1 1 37 37 LEU N N 15 119.945 0.30 . 1 . . . A 37 LEU N . 19193 1 349 . 1 1 38 38 LEU H H 1 7.110 0.02 . 1 . . . A 38 LEU H . 19193 1 350 . 1 1 38 38 LEU HA H 1 4.130 0.02 . 1 . . . A 38 LEU HA . 19193 1 351 . 1 1 38 38 LEU HB2 H 1 2.550 0.02 . 2 . . . A 38 LEU HB2 . 19193 1 352 . 1 1 38 38 LEU HB3 H 1 1.440 0.02 . 2 . . . A 38 LEU HB3 . 19193 1 353 . 1 1 38 38 LEU HG H 1 1.580 0.02 . 1 . . . A 38 LEU HG . 19193 1 354 . 1 1 38 38 LEU HD11 H 1 0.800 0.02 . 2 . . . A 38 LEU HD11 . 19193 1 355 . 1 1 38 38 LEU HD12 H 1 0.800 0.02 . 2 . . . A 38 LEU HD12 . 19193 1 356 . 1 1 38 38 LEU HD13 H 1 0.800 0.02 . 2 . . . A 38 LEU HD13 . 19193 1 357 . 1 1 38 38 LEU HD21 H 1 0.780 0.02 . 2 . . . A 38 LEU HD21 . 19193 1 358 . 1 1 38 38 LEU HD22 H 1 0.780 0.02 . 2 . . . A 38 LEU HD22 . 19193 1 359 . 1 1 38 38 LEU HD23 H 1 0.780 0.02 . 2 . . . A 38 LEU HD23 . 19193 1 360 . 1 1 38 38 LEU C C 13 175.531 0.30 . 1 . . . A 38 LEU C . 19193 1 361 . 1 1 38 38 LEU CA C 13 57.873 0.30 . 1 . . . A 38 LEU CA . 19193 1 362 . 1 1 38 38 LEU CB C 13 40.865 0.30 . 1 . . . A 38 LEU CB . 19193 1 363 . 1 1 38 38 LEU CG C 13 25.963 0.30 . 1 . . . A 38 LEU CG . 19193 1 364 . 1 1 38 38 LEU CD1 C 13 23.262 0.30 . 1 . . . A 38 LEU CD1 . 19193 1 365 . 1 1 38 38 LEU N N 15 119.102 0.30 . 1 . . . A 38 LEU N . 19193 1 366 . 1 1 39 39 GLN H H 1 8.579 0.02 . 1 . . . A 39 GLN H . 19193 1 367 . 1 1 39 39 GLN HA H 1 3.930 0.02 . 1 . . . A 39 GLN HA . 19193 1 368 . 1 1 39 39 GLN HB2 H 1 2.270 0.02 . 2 . . . A 39 GLN HB2 . 19193 1 369 . 1 1 39 39 GLN HB3 H 1 2.050 0.02 . 2 . . . A 39 GLN HB3 . 19193 1 370 . 1 1 39 39 GLN HG2 H 1 2.530 0.02 . 1 . . . A 39 GLN HG2 . 19193 1 371 . 1 1 39 39 GLN C C 13 175.315 0.30 . 1 . . . A 39 GLN C . 19193 1 372 . 1 1 39 39 GLN CA C 13 59.511 0.30 . 1 . . . A 39 GLN CA . 19193 1 373 . 1 1 39 39 GLN CB C 13 27.894 0.30 . 1 . . . A 39 GLN CB . 19193 1 374 . 1 1 39 39 GLN CG C 13 31.252 0.30 . 1 . . . A 39 GLN CG . 19193 1 375 . 1 1 39 39 GLN N N 15 118.022 0.30 . 1 . . . A 39 GLN N . 19193 1 376 . 1 1 40 40 LEU H H 1 7.890 0.02 . 1 . . . A 40 LEU H . 19193 1 377 . 1 1 40 40 LEU HA H 1 3.940 0.02 . 1 . . . A 40 LEU HA . 19193 1 378 . 1 1 40 40 LEU HB2 H 1 1.500 0.02 . 2 . . . A 40 LEU HB2 . 19193 1 379 . 1 1 40 40 LEU HB3 H 1 1.200 0.02 . 2 . . . A 40 LEU HB3 . 19193 1 380 . 1 1 40 40 LEU HG H 1 1.630 0.02 . 1 . . . A 40 LEU HG . 19193 1 381 . 1 1 40 40 LEU HD11 H 1 0.850 0.02 . 2 . . . A 40 LEU HD11 . 19193 1 382 . 1 1 40 40 LEU HD12 H 1 0.850 0.02 . 2 . . . A 40 LEU HD12 . 19193 1 383 . 1 1 40 40 LEU HD13 H 1 0.850 0.02 . 2 . . . A 40 LEU HD13 . 19193 1 384 . 1 1 40 40 LEU C C 13 176.514 0.30 . 1 . . . A 40 LEU C . 19193 1 385 . 1 1 40 40 LEU CA C 13 57.627 0.30 . 1 . . . A 40 LEU CA . 19193 1 386 . 1 1 40 40 LEU CB C 13 42.048 0.30 . 1 . . . A 40 LEU CB . 19193 1 387 . 1 1 40 40 LEU CG C 13 24.838 0.30 . 1 . . . A 40 LEU CG . 19193 1 388 . 1 1 40 40 LEU CD1 C 13 24.162 0.30 . 1 . . . A 40 LEU CD1 . 19193 1 389 . 1 1 40 40 LEU N N 15 120.372 0.30 . 1 . . . A 40 LEU N . 19193 1 390 . 1 1 41 41 ILE H H 1 8.106 0.02 . 1 . . . A 41 ILE H . 19193 1 391 . 1 1 41 41 ILE HA H 1 4.140 0.02 . 1 . . . A 41 ILE HA . 19193 1 392 . 1 1 41 41 ILE HB H 1 1.620 0.02 . 1 . . . A 41 ILE HB . 19193 1 393 . 1 1 41 41 ILE HG12 H 1 1.280 0.02 . 2 . . . A 41 ILE HG12 . 19193 1 394 . 1 1 41 41 ILE HD11 H 1 0.830 0.02 . 1 . . . A 41 ILE HD11 . 19193 1 395 . 1 1 41 41 ILE HD12 H 1 0.830 0.02 . 1 . . . A 41 ILE HD12 . 19193 1 396 . 1 1 41 41 ILE HD13 H 1 0.830 0.02 . 1 . . . A 41 ILE HD13 . 19193 1 397 . 1 1 41 41 ILE C C 13 174.220 0.30 . 1 . . . A 41 ILE C . 19193 1 398 . 1 1 41 41 ILE CA C 13 66.019 0.30 . 1 . . . A 41 ILE CA . 19193 1 399 . 1 1 41 41 ILE CB C 13 38.279 0.30 . 1 . . . A 41 ILE CB . 19193 1 400 . 1 1 41 41 ILE CG1 C 13 28.776 0.30 . 1 . . . A 41 ILE CG1 . 19193 1 401 . 1 1 41 41 ILE CG2 C 13 16.622 0.30 . 1 . . . A 41 ILE CG2 . 19193 1 402 . 1 1 41 41 ILE CD1 C 13 14.596 0.30 . 1 . . . A 41 ILE CD1 . 19193 1 403 . 1 1 41 41 ILE N N 15 120.723 0.30 . 1 . . . A 41 ILE N . 19193 1 404 . 1 1 42 42 PHE H H 1 8.695 0.02 . 1 . . . A 42 PHE H . 19193 1 405 . 1 1 42 42 PHE HA H 1 4.780 0.02 . 1 . . . A 42 PHE HA . 19193 1 406 . 1 1 42 42 PHE HB2 H 1 3.740 0.02 . 2 . . . A 42 PHE HB2 . 19193 1 407 . 1 1 42 42 PHE HB3 H 1 3.600 0.02 . 2 . . . A 42 PHE HB3 . 19193 1 408 . 1 1 42 42 PHE C C 13 173.670 0.30 . 1 . . . A 42 PHE C . 19193 1 409 . 1 1 42 42 PHE CA C 13 62.896 0.30 . 1 . . . A 42 PHE CA . 19193 1 410 . 1 1 42 42 PHE CB C 13 40.018 0.30 . 1 . . . A 42 PHE CB . 19193 1 411 . 1 1 42 42 PHE N N 15 119.850 0.30 . 1 . . . A 42 PHE N . 19193 1 412 . 1 1 43 43 LYS H H 1 8.405 0.02 . 1 . . . A 43 LYS H . 19193 1 413 . 1 1 43 43 LYS HA H 1 4.020 0.02 . 1 . . . A 43 LYS HA . 19193 1 414 . 1 1 43 43 LYS HB2 H 1 2.350 0.02 . 2 . . . A 43 LYS HB2 . 19193 1 415 . 1 1 43 43 LYS HB3 H 1 2.202 0.02 . 2 . . . A 43 LYS HB3 . 19193 1 416 . 1 1 43 43 LYS HG2 H 1 1.430 0.02 . 1 . . . A 43 LYS HG2 . 19193 1 417 . 1 1 43 43 LYS HD2 H 1 1.740 0.02 . 2 . . . A 43 LYS HD2 . 19193 1 418 . 1 1 43 43 LYS HE2 H 1 2.780 0.02 . 2 . . . A 43 LYS HE2 . 19193 1 419 . 1 1 43 43 LYS C C 13 175.313 0.30 . 1 . . . A 43 LYS C . 19193 1 420 . 1 1 43 43 LYS CA C 13 58.890 0.30 . 1 . . . A 43 LYS CA . 19193 1 421 . 1 1 43 43 LYS CB C 13 32.519 0.30 . 1 . . . A 43 LYS CB . 19193 1 422 . 1 1 43 43 LYS CG C 13 25.738 0.30 . 1 . . . A 43 LYS CG . 19193 1 423 . 1 1 43 43 LYS CD C 13 29.564 0.30 . 1 . . . A 43 LYS CD . 19193 1 424 . 1 1 43 43 LYS CE C 13 42.281 0.30 . 1 . . . A 43 LYS CE . 19193 1 425 . 1 1 43 43 LYS N N 15 115.976 0.30 . 1 . . . A 43 LYS N . 19193 1 426 . 1 1 44 44 SER H H 1 7.492 0.02 . 1 . . . A 44 SER H . 19193 1 427 . 1 1 44 44 SER HA H 1 4.100 0.02 . 1 . . . A 44 SER HA . 19193 1 428 . 1 1 44 44 SER HB2 H 1 3.980 0.02 . 2 . . . A 44 SER HB2 . 19193 1 429 . 1 1 44 44 SER C C 13 172.469 0.30 . 1 . . . A 44 SER C . 19193 1 430 . 1 1 44 44 SER CA C 13 61.017 0.30 . 1 . . . A 44 SER CA . 19193 1 431 . 1 1 44 44 SER CB C 13 63.450 0.30 . 1 . . . A 44 SER CB . 19193 1 432 . 1 1 44 44 SER N N 15 112.481 0.30 . 1 . . . A 44 SER N . 19193 1 433 . 1 1 45 45 ILE H H 1 7.407 0.02 . 1 . . . A 45 ILE H . 19193 1 434 . 1 1 45 45 ILE HA H 1 3.560 0.02 . 1 . . . A 45 ILE HA . 19193 1 435 . 1 1 45 45 ILE HB H 1 1.390 0.02 . 1 . . . A 45 ILE HB . 19193 1 436 . 1 1 45 45 ILE HG12 H 1 1.230 0.02 . 2 . . . A 45 ILE HG12 . 19193 1 437 . 1 1 45 45 ILE HG13 H 1 1.100 0.02 . 2 . . . A 45 ILE HG13 . 19193 1 438 . 1 1 45 45 ILE HD11 H 1 0.790 0.02 . 1 . . . A 45 ILE HD11 . 19193 1 439 . 1 1 45 45 ILE HD12 H 1 0.790 0.02 . 1 . . . A 45 ILE HD12 . 19193 1 440 . 1 1 45 45 ILE HD13 H 1 0.790 0.02 . 1 . . . A 45 ILE HD13 . 19193 1 441 . 1 1 45 45 ILE C C 13 174.535 0.30 . 1 . . . A 45 ILE C . 19193 1 442 . 1 1 45 45 ILE CA C 13 62.775 0.30 . 1 . . . A 45 ILE CA . 19193 1 443 . 1 1 45 45 ILE CB C 13 37.979 0.30 . 1 . . . A 45 ILE CB . 19193 1 444 . 1 1 45 45 ILE CG1 C 13 29.227 0.30 . 1 . . . A 45 ILE CG1 . 19193 1 445 . 1 1 45 45 ILE CG2 C 13 17.625 0.30 . 1 . . . A 45 ILE CG2 . 19193 1 446 . 1 1 45 45 ILE CD1 C 13 18.535 0.30 . 1 . . . A 45 ILE CD1 . 19193 1 447 . 1 1 45 45 ILE N N 15 120.793 0.30 . 1 . . . A 45 ILE N . 19193 1 448 . 1 1 46 46 ASP H H 1 7.343 0.02 . 1 . . . A 46 ASP H . 19193 1 449 . 1 1 46 46 ASP HA H 1 4.400 0.02 . 1 . . . A 46 ASP HA . 19193 1 450 . 1 1 46 46 ASP HB2 H 1 2.680 0.02 . 2 . . . A 46 ASP HB2 . 19193 1 451 . 1 1 46 46 ASP HB3 H 1 2.200 0.02 . 2 . . . A 46 ASP HB3 . 19193 1 452 . 1 1 46 46 ASP C C 13 173.226 0.30 . 1 . . . A 46 ASP C . 19193 1 453 . 1 1 46 46 ASP CA C 13 52.245 0.30 . 1 . . . A 46 ASP CA . 19193 1 454 . 1 1 46 46 ASP CB C 13 38.032 0.30 . 1 . . . A 46 ASP CB . 19193 1 455 . 1 1 46 46 ASP N N 15 118.226 0.30 . 1 . . . A 46 ASP N . 19193 1 456 . 1 1 47 47 ALA H H 1 7.742 0.02 . 1 . . . A 47 ALA H . 19193 1 457 . 1 1 47 47 ALA HA H 1 4.390 0.02 . 1 . . . A 47 ALA HA . 19193 1 458 . 1 1 47 47 ALA HB1 H 1 1.600 0.02 . 1 . . . A 47 ALA HB1 . 19193 1 459 . 1 1 47 47 ALA HB2 H 1 1.600 0.02 . 1 . . . A 47 ALA HB2 . 19193 1 460 . 1 1 47 47 ALA HB3 H 1 1.600 0.02 . 1 . . . A 47 ALA HB3 . 19193 1 461 . 1 1 47 47 ALA C C 13 176.299 0.30 . 1 . . . A 47 ALA C . 19193 1 462 . 1 1 47 47 ALA CA C 13 54.566 0.30 . 1 . . . A 47 ALA CA . 19193 1 463 . 1 1 47 47 ALA CB C 13 19.220 0.30 . 1 . . . A 47 ALA CB . 19193 1 464 . 1 1 47 47 ALA N N 15 130.084 0.30 . 1 . . . A 47 ALA N . 19193 1 465 . 1 1 48 48 ASP H H 1 8.038 0.02 . 1 . . . A 48 ASP H . 19193 1 466 . 1 1 48 48 ASP HA H 1 4.600 0.02 . 1 . . . A 48 ASP HA . 19193 1 467 . 1 1 48 48 ASP HB2 H 1 3.160 0.02 . 2 . . . A 48 ASP HB2 . 19193 1 468 . 1 1 48 48 ASP HB3 H 1 2.770 0.02 . 2 . . . A 48 ASP HB3 . 19193 1 469 . 1 1 48 48 ASP C C 13 175.111 0.30 . 1 . . . A 48 ASP C . 19193 1 470 . 1 1 48 48 ASP CA C 13 52.510 0.30 . 1 . . . A 48 ASP CA . 19193 1 471 . 1 1 48 48 ASP CB C 13 39.439 0.30 . 1 . . . A 48 ASP CB . 19193 1 472 . 1 1 48 48 ASP N N 15 113.283 0.30 . 1 . . . A 48 ASP N . 19193 1 473 . 1 1 49 49 GLY H H 1 7.775 0.02 . 1 . . . A 49 GLY H . 19193 1 474 . 1 1 49 49 GLY HA2 H 1 4.400 0.02 . 1 . . . A 49 GLY HA2 . 19193 1 475 . 1 1 49 49 GLY HA3 H 1 3.830 0.02 . 1 . . . A 49 GLY HA3 . 19193 1 476 . 1 1 49 49 GLY C C 13 172.256 0.30 . 1 . . . A 49 GLY C . 19193 1 477 . 1 1 49 49 GLY CA C 13 46.734 0.30 . 1 . . . A 49 GLY CA . 19193 1 478 . 1 1 50 50 ASN H H 1 8.155 0.02 . 1 . . . A 50 ASN H . 19193 1 479 . 1 1 50 50 ASN HA H 1 4.630 0.02 . 1 . . . A 50 ASN HA . 19193 1 480 . 1 1 50 50 ASN HB2 H 1 3.380 0.02 . 2 . . . A 50 ASN HB2 . 19193 1 481 . 1 1 50 50 ASN HB3 H 1 2.740 0.02 . 2 . . . A 50 ASN HB3 . 19193 1 482 . 1 1 50 50 ASN C C 13 173.670 0.30 . 1 . . . A 50 ASN C . 19193 1 483 . 1 1 50 50 ASN CA C 13 52.376 0.30 . 1 . . . A 50 ASN CA . 19193 1 484 . 1 1 50 50 ASN CB C 13 37.412 0.30 . 1 . . . A 50 ASN CB . 19193 1 485 . 1 1 50 50 ASN N N 15 119.017 0.30 . 1 . . . A 50 ASN N . 19193 1 486 . 1 1 51 51 GLY H H 1 10.668 0.02 . 1 . . . A 51 GLY H . 19193 1 487 . 1 1 51 51 GLY HA2 H 1 4.400 0.02 . 1 . . . A 51 GLY HA2 . 19193 1 488 . 1 1 51 51 GLY C C 13 169.963 0.30 . 1 . . . A 51 GLY C . 19193 1 489 . 1 1 51 51 GLY CA C 13 45.237 0.30 . 1 . . . A 51 GLY CA . 19193 1 490 . 1 1 52 52 GLU H H 1 7.579 0.02 . 1 . . . A 52 GLU H . 19193 1 491 . 1 1 52 52 GLU HA H 1 4.960 0.02 . 1 . . . A 52 GLU HA . 19193 1 492 . 1 1 52 52 GLU HB2 H 1 1.830 0.02 . 2 . . . A 52 GLU HB2 . 19193 1 493 . 1 1 52 52 GLU HG2 H 1 2.310 0.02 . 1 . . . A 52 GLU HG2 . 19193 1 494 . 1 1 52 52 GLU C C 13 171.378 0.30 . 1 . . . A 52 GLU C . 19193 1 495 . 1 1 52 52 GLU CA C 13 53.307 0.30 . 1 . . . A 52 GLU CA . 19193 1 496 . 1 1 52 52 GLU CB C 13 33.081 0.30 . 1 . . . A 52 GLU CB . 19193 1 497 . 1 1 52 52 GLU CG C 13 35.079 0.30 . 1 . . . A 52 GLU CG . 19193 1 498 . 1 1 52 52 GLU N N 15 116.254 0.30 . 1 . . . A 52 GLU N . 19193 1 499 . 1 1 53 53 ILE H H 1 9.661 0.02 . 1 . . . A 53 ILE H . 19193 1 500 . 1 1 53 53 ILE HA H 1 4.980 0.02 . 1 . . . A 53 ILE HA . 19193 1 501 . 1 1 53 53 ILE HB H 1 2.050 0.02 . 1 . . . A 53 ILE HB . 19193 1 502 . 1 1 53 53 ILE HG12 H 1 1.360 0.02 . 2 . . . A 53 ILE HG12 . 19193 1 503 . 1 1 53 53 ILE HG21 H 1 0.860 0.02 . 1 . . . A 53 ILE HG21 . 19193 1 504 . 1 1 53 53 ILE HG22 H 1 0.860 0.02 . 1 . . . A 53 ILE HG22 . 19193 1 505 . 1 1 53 53 ILE HG23 H 1 0.860 0.02 . 1 . . . A 53 ILE HG23 . 19193 1 506 . 1 1 53 53 ILE HD11 H 1 0.640 0.02 . 1 . . . A 53 ILE HD11 . 19193 1 507 . 1 1 53 53 ILE HD12 H 1 0.640 0.02 . 1 . . . A 53 ILE HD12 . 19193 1 508 . 1 1 53 53 ILE HD13 H 1 0.640 0.02 . 1 . . . A 53 ILE HD13 . 19193 1 509 . 1 1 53 53 ILE C C 13 172.922 0.30 . 1 . . . A 53 ILE C . 19193 1 510 . 1 1 53 53 ILE CA C 13 59.646 0.30 . 1 . . . A 53 ILE CA . 19193 1 511 . 1 1 53 53 ILE CB C 13 38.017 0.30 . 1 . . . A 53 ILE CB . 19193 1 512 . 1 1 53 53 ILE CG1 C 13 26.751 0.30 . 1 . . . A 53 ILE CG1 . 19193 1 513 . 1 1 53 53 ILE CG2 C 13 18.535 0.30 . 1 . . . A 53 ILE CG2 . 19193 1 514 . 1 1 53 53 ILE CD1 C 13 13.809 0.30 . 1 . . . A 53 ILE CD1 . 19193 1 515 . 1 1 53 53 ILE N N 15 126.770 0.30 . 1 . . . A 53 ILE N . 19193 1 516 . 1 1 54 54 ASP H H 1 8.771 0.02 . 1 . . . A 54 ASP H . 19193 1 517 . 1 1 54 54 ASP HA H 1 4.910 0.02 . 1 . . . A 54 ASP HA . 19193 1 518 . 1 1 54 54 ASP HB2 H 1 3.450 0.02 . 2 . . . A 54 ASP HB2 . 19193 1 519 . 1 1 54 54 ASP HB3 H 1 2.771 0.02 . 2 . . . A 54 ASP HB3 . 19193 1 520 . 1 1 54 54 ASP C C 13 173.562 0.30 . 1 . . . A 54 ASP C . 19193 1 521 . 1 1 54 54 ASP CA C 13 51.892 0.30 . 1 . . . A 54 ASP CA . 19193 1 522 . 1 1 54 54 ASP CB C 13 41.900 0.30 . 1 . . . A 54 ASP CB . 19193 1 523 . 1 1 54 54 ASP N N 15 128.225 0.30 . 1 . . . A 54 ASP N . 19193 1 524 . 1 1 55 55 GLN H H 1 8.563 0.02 . 1 . . . A 55 GLN H . 19193 1 525 . 1 1 55 55 GLN HA H 1 3.340 0.02 . 1 . . . A 55 GLN HA . 19193 1 526 . 1 1 55 55 GLN HB2 H 1 1.720 0.02 . 2 . . . A 55 GLN HB2 . 19193 1 527 . 1 1 55 55 GLN HB3 H 1 1.550 0.02 . 2 . . . A 55 GLN HB3 . 19193 1 528 . 1 1 55 55 GLN HG2 H 1 2.460 0.02 . 1 . . . A 55 GLN HG2 . 19193 1 529 . 1 1 55 55 GLN C C 13 175.643 0.30 . 1 . . . A 55 GLN C . 19193 1 530 . 1 1 55 55 GLN CA C 13 59.645 0.30 . 1 . . . A 55 GLN CA . 19193 1 531 . 1 1 55 55 GLN CB C 13 27.897 0.30 . 1 . . . A 55 GLN CB . 19193 1 532 . 1 1 55 55 GLN CG C 13 33.841 0.30 . 1 . . . A 55 GLN CG . 19193 1 533 . 1 1 55 55 GLN N N 15 116.090 0.30 . 1 . . . A 55 GLN N . 19193 1 534 . 1 1 56 56 ASN H H 1 8.205 0.02 . 1 . . . A 56 ASN H . 19193 1 535 . 1 1 56 56 ASN HA H 1 4.770 0.02 . 1 . . . A 56 ASN HA . 19193 1 536 . 1 1 56 56 ASN HB2 H 1 3.100 0.02 . 2 . . . A 56 ASN HB2 . 19193 1 537 . 1 1 56 56 ASN HB3 H 1 1.550 0.02 . 2 . . . A 56 ASN HB3 . 19193 1 538 . 1 1 56 56 ASN C C 13 178.242 0.30 . 1 . . . A 56 ASN C . 19193 1 539 . 1 1 56 56 ASN CA C 13 55.887 0.30 . 1 . . . A 56 ASN CA . 19193 1 540 . 1 1 56 56 ASN CB C 13 38.263 0.30 . 1 . . . A 56 ASN CB . 19193 1 541 . 1 1 56 56 ASN N N 15 119.830 0.30 . 1 . . . A 56 ASN N . 19193 1 542 . 1 1 57 57 GLU H H 1 9.079 0.02 . 1 . . . A 57 GLU H . 19193 1 543 . 1 1 57 57 GLU HA H 1 4.010 0.02 . 1 . . . A 57 GLU HA . 19193 1 544 . 1 1 57 57 GLU HB2 H 1 2.470 0.02 . 2 . . . A 57 GLU HB2 . 19193 1 545 . 1 1 57 57 GLU HG2 H 1 2.380 0.02 . 1 . . . A 57 GLU HG2 . 19193 1 546 . 1 1 57 57 GLU C C 13 177.498 0.30 . 1 . . . A 57 GLU C . 19193 1 547 . 1 1 57 57 GLU CA C 13 58.640 0.30 . 1 . . . A 57 GLU CA . 19193 1 548 . 1 1 57 57 GLU CB C 13 29.624 0.30 . 1 . . . A 57 GLU CB . 19193 1 549 . 1 1 57 57 GLU CG C 13 36.992 0.30 . 1 . . . A 57 GLU CG . 19193 1 550 . 1 1 57 57 GLU N N 15 123.242 0.30 . 1 . . . A 57 GLU N . 19193 1 551 . 1 1 58 58 PHE H H 1 8.795 0.02 . 1 . . . A 58 PHE H . 19193 1 552 . 1 1 58 58 PHE HA H 1 4.030 0.02 . 1 . . . A 58 PHE HA . 19193 1 553 . 1 1 58 58 PHE HB2 H 1 3.210 0.02 . 2 . . . A 58 PHE HB2 . 19193 1 554 . 1 1 58 58 PHE C C 13 173.784 0.30 . 1 . . . A 58 PHE C . 19193 1 555 . 1 1 58 58 PHE CA C 13 61.744 0.30 . 1 . . . A 58 PHE CA . 19193 1 556 . 1 1 58 58 PHE CB C 13 39.581 0.30 . 1 . . . A 58 PHE CB . 19193 1 557 . 1 1 58 58 PHE N N 15 119.057 0.30 . 1 . . . A 58 PHE N . 19193 1 558 . 1 1 59 59 ALA H H 1 8.158 0.02 . 1 . . . A 59 ALA H . 19193 1 559 . 1 1 59 59 ALA HA H 1 3.960 0.02 . 1 . . . A 59 ALA HA . 19193 1 560 . 1 1 59 59 ALA HB1 H 1 1.660 0.02 . 1 . . . A 59 ALA HB1 . 19193 1 561 . 1 1 59 59 ALA HB2 H 1 1.660 0.02 . 1 . . . A 59 ALA HB2 . 19193 1 562 . 1 1 59 59 ALA HB3 H 1 1.660 0.02 . 1 . . . A 59 ALA HB3 . 19193 1 563 . 1 1 59 59 ALA C C 13 177.602 0.30 . 1 . . . A 59 ALA C . 19193 1 564 . 1 1 59 59 ALA CA C 13 54.928 0.30 . 1 . . . A 59 ALA CA . 19193 1 565 . 1 1 59 59 ALA CB C 13 17.791 0.30 . 1 . . . A 59 ALA CB . 19193 1 566 . 1 1 59 59 ALA N N 15 120.919 0.30 . 1 . . . A 59 ALA N . 19193 1 567 . 1 1 60 60 LYS H H 1 7.554 0.02 . 1 . . . A 60 LYS H . 19193 1 568 . 1 1 60 60 LYS HA H 1 4.050 0.02 . 1 . . . A 60 LYS HA . 19193 1 569 . 1 1 60 60 LYS HB2 H 1 1.970 0.02 . 2 . . . A 60 LYS HB2 . 19193 1 570 . 1 1 60 60 LYS HB3 H 1 1.970 0.02 . 2 . . . A 60 LYS HB3 . 19193 1 571 . 1 1 60 60 LYS HG2 H 1 1.420 0.02 . 1 . . . A 60 LYS HG2 . 19193 1 572 . 1 1 60 60 LYS HD2 H 1 1.760 0.02 . 2 . . . A 60 LYS HD2 . 19193 1 573 . 1 1 60 60 LYS C C 13 175.309 0.30 . 1 . . . A 60 LYS C . 19193 1 574 . 1 1 60 60 LYS CA C 13 58.274 0.30 . 1 . . . A 60 LYS CA . 19193 1 575 . 1 1 60 60 LYS CB C 13 32.221 0.30 . 1 . . . A 60 LYS CB . 19193 1 576 . 1 1 60 60 LYS CG C 13 25.288 0.30 . 1 . . . A 60 LYS CG . 19193 1 577 . 1 1 60 60 LYS CD C 13 29.227 0.30 . 1 . . . A 60 LYS CD . 19193 1 578 . 1 1 60 60 LYS CE C 13 41.719 0.30 . 1 . . . A 60 LYS CE . 19193 1 579 . 1 1 60 60 LYS N N 15 116.767 0.30 . 1 . . . A 60 LYS N . 19193 1 580 . 1 1 61 61 PHE H H 1 7.231 0.02 . 1 . . . A 61 PHE H . 19193 1 581 . 1 1 61 61 PHE HA H 1 4.490 0.02 . 1 . . . A 61 PHE HA . 19193 1 582 . 1 1 61 61 PHE HB2 H 1 3.210 0.02 . 2 . . . A 61 PHE HB2 . 19193 1 583 . 1 1 61 61 PHE HB3 H 1 2.960 0.02 . 2 . . . A 61 PHE HB3 . 19193 1 584 . 1 1 61 61 PHE C C 13 173.559 0.30 . 1 . . . A 61 PHE C . 19193 1 585 . 1 1 61 61 PHE CA C 13 58.521 0.30 . 1 . . . A 61 PHE CA . 19193 1 586 . 1 1 61 61 PHE CB C 13 40.039 0.30 . 1 . . . A 61 PHE CB . 19193 1 587 . 1 1 61 61 PHE N N 15 118.086 0.30 . 1 . . . A 61 PHE N . 19193 1 588 . 1 1 62 62 TYR H H 1 8.301 0.02 . 1 . . . A 62 TYR H . 19193 1 589 . 1 1 62 62 TYR HA H 1 4.470 0.02 . 1 . . . A 62 TYR HA . 19193 1 590 . 1 1 62 62 TYR HB2 H 1 3.030 0.02 . 2 . . . A 62 TYR HB2 . 19193 1 591 . 1 1 62 62 TYR HB3 H 1 2.910 0.02 . 2 . . . A 62 TYR HB3 . 19193 1 592 . 1 1 62 62 TYR C C 13 173.559 0.30 . 1 . . . A 62 TYR C . 19193 1 593 . 1 1 62 62 TYR CA C 13 60.888 0.30 . 1 . . . A 62 TYR CA . 19193 1 594 . 1 1 62 62 TYR CB C 13 38.274 0.30 . 1 . . . A 62 TYR CB . 19193 1 595 . 1 1 62 62 TYR N N 15 120.802 0.30 . 1 . . . A 62 TYR N . 19193 1 596 . 1 1 63 63 GLY H H 1 8.293 0.02 . 1 . . . A 63 GLY H . 19193 1 597 . 1 1 63 63 GLY HA2 H 1 4.500 0.02 . 1 . . . A 63 GLY HA2 . 19193 1 598 . 1 1 63 63 GLY C C 13 172.799 0.30 . 1 . . . A 63 GLY C . 19193 1 599 . 1 1 63 63 GLY CA C 13 46.252 0.30 . 1 . . . A 63 GLY CA . 19193 1 600 . 1 1 63 63 GLY N N 15 132.741 0.30 . 1 . . . A 63 GLY N . 19193 1 601 . 1 1 64 64 SER H H 1 7.833 0.02 . 1 . . . A 64 SER H . 19193 1 602 . 1 1 64 64 SER HA H 1 4.780 0.02 . 1 . . . A 64 SER HA . 19193 1 603 . 1 1 64 64 SER HB2 H 1 4.290 0.02 . 2 . . . A 64 SER HB2 . 19193 1 604 . 1 1 64 64 SER HB3 H 1 3.740 0.02 . 2 . . . A 64 SER HB3 . 19193 1 605 . 1 1 64 64 SER C C 13 170.939 0.30 . 1 . . . A 64 SER C . 19193 1 606 . 1 1 64 64 SER CA C 13 60.525 0.30 . 1 . . . A 64 SER CA . 19193 1 607 . 1 1 64 64 SER CB C 13 63.430 0.30 . 1 . . . A 64 SER CB . 19193 1 608 . 1 1 64 64 SER N N 15 115.064 0.30 . 1 . . . A 64 SER N . 19193 1 609 . 1 1 65 65 ILE H H 1 6.935 0.02 . 1 . . . A 65 ILE H . 19193 1 610 . 1 1 65 65 ILE HA H 1 4.260 0.02 . 1 . . . A 65 ILE HA . 19193 1 611 . 1 1 65 65 ILE HB H 1 1.770 0.02 . 1 . . . A 65 ILE HB . 19193 1 612 . 1 1 65 65 ILE HG12 H 1 1.370 0.02 . 2 . . . A 65 ILE HG12 . 19193 1 613 . 1 1 65 65 ILE HD11 H 1 0.910 0.02 . 1 . . . A 65 ILE HD11 . 19193 1 614 . 1 1 65 65 ILE HD12 H 1 0.910 0.02 . 1 . . . A 65 ILE HD12 . 19193 1 615 . 1 1 65 65 ILE HD13 H 1 0.910 0.02 . 1 . . . A 65 ILE HD13 . 19193 1 616 . 1 1 65 65 ILE C C 13 175.695 0.30 . 1 . . . A 65 ILE C . 19193 1 617 . 1 1 65 65 ILE CA C 13 59.752 0.30 . 1 . . . A 65 ILE CA . 19193 1 618 . 1 1 65 65 ILE CB C 13 39.722 0.30 . 1 . . . A 65 ILE CB . 19193 1 619 . 1 1 65 65 ILE CG1 C 13 26.863 0.30 . 1 . . . A 65 ILE CG1 . 19193 1 620 . 1 1 65 65 ILE CG2 C 13 18.535 0.30 . 1 . . . A 65 ILE CG2 . 19193 1 621 . 1 1 65 65 ILE CD1 C 13 14.596 0.30 . 1 . . . A 65 ILE CD1 . 19193 1 622 . 1 1 65 65 ILE N N 15 112.928 0.30 . 1 . . . A 65 ILE N . 19193 1 623 . 1 1 66 66 GLN H H 1 7.226 0.02 . 1 . . . A 66 GLN H . 19193 1 624 . 1 1 66 66 GLN HA H 1 3.660 0.02 . 1 . . . A 66 GLN HA . 19193 1 625 . 1 1 66 66 GLN HB2 H 1 2.270 0.02 . 2 . . . A 66 GLN HB2 . 19193 1 626 . 1 1 66 66 GLN HG2 H 1 2.460 0.02 . 1 . . . A 66 GLN HG2 . 19193 1 627 . 1 1 66 66 GLN C C 13 176.145 0.30 . 1 . . . A 66 GLN C . 19193 1 628 . 1 1 66 66 GLN CA C 13 57.148 0.30 . 1 . . . A 66 GLN CA . 19193 1 629 . 1 1 66 66 GLN CB C 13 27.605 0.30 . 1 . . . A 66 GLN CB . 19193 1 630 . 1 1 66 66 GLN CG C 13 34.291 0.30 . 1 . . . A 66 GLN CG . 19193 1 631 . 1 1 66 66 GLN N N 15 123.695 0.30 . 1 . . . A 66 GLN N . 19193 1 stop_ save_