data_7101 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7101 _Entry.Title ; Mistranslation of a computationally designed protein yields an exceptionally stable homodimer: Implications for protein evolution and engineering. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-05-05 _Entry.Accession_date 2006-05-09 _Entry.Last_release_date 2006-11-17 _Entry.Original_release_date 2006-11-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 G. Dantas . . . 7101 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7101 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 7101 '15N chemical shifts' 59 7101 '1H chemical shifts' 390 7101 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-11-17 2006-05-05 original author . 7101 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GJH 'BMRB Entry Tracking System' 7101 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7101 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16949611 _Citation.Full_citation . _Citation.Title 'Mis-translation of a computationally designed protein yields an exceptionally stable homodimer: Implications for protein evolution and engineering.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 362 _Citation.Journal_issue 5 _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 1004 _Citation.Page_last 1024 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Dantas . . . 7101 1 2 A. Watters . L. . 7101 1 3 B. Lunde . M. . 7101 1 4 Z. Eletr . M. . 7101 1 5 N. Isern . G. . 7101 1 6 T. Roseman . . . 7101 1 7 J. Lipfert . . . 7101 1 8 S. Doniach . . . 7101 1 9 M. Tompa . . . 7101 1 10 B. Kuhlman . . . 7101 1 11 B. Stoddard . L. . 7101 1 12 G. Varani . . . 7101 1 13 D. Baker . . . 7101 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Obligate symmetric homo-dimer' 7101 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CFr _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CFr _Assembly.Entry_ID 7101 _Assembly.ID 1 _Assembly.Name 'Designed protein TOP7' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 7101 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DESIGNED PROTEIN TOP7, chain 1' 1 $CFr . . . native . . 1 . . 7101 1 2 'DESIGNED PROTEIN TOP7, chain 2' 1 $CFr . . . native . . 1 . . 7101 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2GJH . . . . . . 7101 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Designed protein TOP7' abbreviation 7101 1 'Designed protein TOP7' system 7101 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CFr _Entity.Sf_category entity _Entity.Sf_framecode CFr _Entity.Entry_ID 7101 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Designed protein TOP7' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can ; MERVRISITARTKKEAEKFA AILIKVFAELGYNDINVTWD GDTVTVEGQLEGGSLEHHHH HH ; _Entity.Polymer_seq_one_letter_code ; MERVRISITARTKKEAEKFA AILIKVFAELGYNDINVTWD GDTVTVEGQLEGGSLEHHHH HH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2GJH . "Nmr Structure Of Cfr (C-Terminal Fragment Of Computationally Designed Novel-Topology Protein Top7)" . . . . . 100.00 62 100.00 100.00 4.76e-36 . . . . 7101 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Designed protein TOP7' abbreviation 7101 1 'Designed protein TOP7' common 7101 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 . 7101 1 2 1 GLU . 7101 1 3 2 ARG . 7101 1 4 3 VAL . 7101 1 5 4 ARG . 7101 1 6 5 ILE . 7101 1 7 6 SER . 7101 1 8 7 ILE . 7101 1 9 8 THR . 7101 1 10 9 ALA . 7101 1 11 10 ARG . 7101 1 12 11 THR . 7101 1 13 12 LYS . 7101 1 14 13 LYS . 7101 1 15 14 GLU . 7101 1 16 15 ALA . 7101 1 17 16 GLU . 7101 1 18 17 LYS . 7101 1 19 18 PHE . 7101 1 20 19 ALA . 7101 1 21 20 ALA . 7101 1 22 21 ILE . 7101 1 23 22 LEU . 7101 1 24 23 ILE . 7101 1 25 24 LYS . 7101 1 26 25 VAL . 7101 1 27 26 PHE . 7101 1 28 27 ALA . 7101 1 29 28 GLU . 7101 1 30 29 LEU . 7101 1 31 30 GLY . 7101 1 32 31 TYR . 7101 1 33 32 ASN . 7101 1 34 33 ASP . 7101 1 35 34 ILE . 7101 1 36 35 ASN . 7101 1 37 36 VAL . 7101 1 38 37 THR . 7101 1 39 38 TRP . 7101 1 40 39 ASP . 7101 1 41 40 GLY . 7101 1 42 41 ASP . 7101 1 43 42 THR . 7101 1 44 43 VAL . 7101 1 45 44 THR . 7101 1 46 45 VAL . 7101 1 47 46 GLU . 7101 1 48 47 GLY . 7101 1 49 48 GLN . 7101 1 50 49 LEU . 7101 1 51 50 GLU . 7101 1 52 51 GLY . 7101 1 53 52 GLY . 7101 1 54 53 SER . 7101 1 55 54 LEU . 7101 1 56 55 GLU . 7101 1 57 56 HIS . 7101 1 58 57 HIS . 7101 1 59 58 HIS . 7101 1 60 59 HIS . 7101 1 61 60 HIS . 7101 1 62 61 HIS . 7101 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 7101 1 . GLU 2 2 7101 1 . ARG 3 3 7101 1 . VAL 4 4 7101 1 . ARG 5 5 7101 1 . ILE 6 6 7101 1 . SER 7 7 7101 1 . ILE 8 8 7101 1 . THR 9 9 7101 1 . ALA 10 10 7101 1 . ARG 11 11 7101 1 . THR 12 12 7101 1 . LYS 13 13 7101 1 . LYS 14 14 7101 1 . GLU 15 15 7101 1 . ALA 16 16 7101 1 . GLU 17 17 7101 1 . LYS 18 18 7101 1 . PHE 19 19 7101 1 . ALA 20 20 7101 1 . ALA 21 21 7101 1 . ILE 22 22 7101 1 . LEU 23 23 7101 1 . ILE 24 24 7101 1 . LYS 25 25 7101 1 . VAL 26 26 7101 1 . PHE 27 27 7101 1 . ALA 28 28 7101 1 . GLU 29 29 7101 1 . LEU 30 30 7101 1 . GLY 31 31 7101 1 . TYR 32 32 7101 1 . ASN 33 33 7101 1 . ASP 34 34 7101 1 . ILE 35 35 7101 1 . ASN 36 36 7101 1 . VAL 37 37 7101 1 . THR 38 38 7101 1 . TRP 39 39 7101 1 . ASP 40 40 7101 1 . GLY 41 41 7101 1 . ASP 42 42 7101 1 . THR 43 43 7101 1 . VAL 44 44 7101 1 . THR 45 45 7101 1 . VAL 46 46 7101 1 . GLU 47 47 7101 1 . GLY 48 48 7101 1 . GLN 49 49 7101 1 . LEU 50 50 7101 1 . GLU 51 51 7101 1 . GLY 52 52 7101 1 . GLY 53 53 7101 1 . SER 54 54 7101 1 . LEU 55 55 7101 1 . GLU 56 56 7101 1 . HIS 57 57 7101 1 . HIS 58 58 7101 1 . HIS 59 59 7101 1 . HIS 60 60 7101 1 . HIS 61 61 7101 1 . HIS 62 62 7101 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 7101 _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 $CFr . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ; This protein was computationally designed de novo, and hence has no natural source. The protein was produced from a synthetic gene. ; . . 7101 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 7101 _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 $CFr . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 7101 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7101 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed protein TOP7' . . . 1 $CFr . . 1 . . mM . . . . 7101 1 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 7101 1 3 H2O . . . . . . . 90 . . % . . . . 7101 1 4 D2O . . . . . . . 10 . . % . . . . 7101 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7101 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed protein TOP7' . . . 1 $CFr . . 1 . . mM . . . . 7101 2 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 7101 2 3 D2O . . . . . . . 100 . . % . . . . 7101 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7101 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed protein TOP7' '[U-15N; U-13C]' . . 1 $CFr . . 1 . . mM . . . . 7101 3 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 7101 3 3 H2O . . . . . . . 90 . . % . . . . 7101 3 4 D2O . . . . . . . 10 . . % . . . . 7101 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 7101 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed protein TOP7' [U-15N] . . 1 $CFr . . 1 . . mM . . . . 7101 4 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 7101 4 3 H2O . . . . . . . 90 . . % . . . . 7101 4 4 D2O . . . . . . . 10 . . % . . . . 7101 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7101 _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' 25 . mM 7101 1 pH 7.0 . pH 7101 1 pressure 1 . atm 7101 1 temperature 298 . K 7101 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7101 _Software.ID 1 _Software.Name CYANA _Software.Version 2.0 _Software.Details 'P.Guntert et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7101 1 'structure solution' 7101 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 7101 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details 'G. Cornilescu et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7101 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7101 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details 'F. Delaglio et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7101 3 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 7101 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.112 _Software.Details 'T. Goddard and D. Kneller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7101 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7101 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7101 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 600 . . . 7101 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 7101 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7101 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7101 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7101 1 4 '3D 13C-filtered NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7101 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7101 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7101 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7101 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7101 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7101 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 7101 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU CA C 13 56.088 0.400 . 1 . . . . 1 . . . 7101 1 2 . 1 1 2 2 GLU HA H 1 4.553 0.020 . 1 . . . . 1 . . . 7101 1 3 . 1 1 2 2 GLU CB C 13 31.409 0.400 . 1 . . . . 1 . . . 7101 1 4 . 1 1 2 2 GLU HB2 H 1 2.221 0.020 . 2 . . . . 1 . . . 7101 1 5 . 1 1 2 2 GLU HB3 H 1 1.977 0.020 . 2 . . . . 1 . . . 7101 1 6 . 1 1 2 2 GLU CG C 13 36.235 0.400 . 1 . . . . 1 . . . 7101 1 7 . 1 1 2 2 GLU HG2 H 1 2.316 0.020 . 1 . . . . 1 . . . 7101 1 8 . 1 1 2 2 GLU HG3 H 1 2.316 0.020 . 1 . . . . 1 . . . 7101 1 9 . 1 1 2 2 GLU C C 13 175.060 0.400 . 1 . . . . 1 . . . 7101 1 10 . 1 1 3 3 ARG N N 15 122.521 0.400 . 1 . . . . 2 . . . 7101 1 11 . 1 1 3 3 ARG H H 1 8.309 0.020 . 1 . . . . 2 . . . 7101 1 12 . 1 1 3 3 ARG CA C 13 55.582 0.400 . 1 . . . . 2 . . . 7101 1 13 . 1 1 3 3 ARG HA H 1 5.154 0.020 . 1 . . . . 2 . . . 7101 1 14 . 1 1 3 3 ARG CB C 13 32.981 0.400 . 1 . . . . 2 . . . 7101 1 15 . 1 1 3 3 ARG HB2 H 1 1.793 0.020 . 2 . . . . 2 . . . 7101 1 16 . 1 1 3 3 ARG HB3 H 1 1.690 0.020 . 2 . . . . 2 . . . 7101 1 17 . 1 1 3 3 ARG CG C 13 27.654 0.400 . 1 . . . . 2 . . . 7101 1 18 . 1 1 3 3 ARG HG2 H 1 1.593 0.020 . 2 . . . . 2 . . . 7101 1 19 . 1 1 3 3 ARG HG3 H 1 1.461 0.020 . 2 . . . . 2 . . . 7101 1 20 . 1 1 3 3 ARG HD2 H 1 3.105 0.020 . 1 . . . . 2 . . . 7101 1 21 . 1 1 3 3 ARG HD3 H 1 3.105 0.020 . 1 . . . . 2 . . . 7101 1 22 . 1 1 3 3 ARG C C 13 175.393 0.400 . 1 . . . . 2 . . . 7101 1 23 . 1 1 4 4 VAL N N 15 124.242 0.400 . 1 . . . . 3 . . . 7101 1 24 . 1 1 4 4 VAL H H 1 8.548 0.020 . 1 . . . . 3 . . . 7101 1 25 . 1 1 4 4 VAL CA C 13 61.473 0.400 . 1 . . . . 3 . . . 7101 1 26 . 1 1 4 4 VAL HA H 1 4.558 0.020 . 1 . . . . 3 . . . 7101 1 27 . 1 1 4 4 VAL CB C 13 34.217 0.400 . 1 . . . . 3 . . . 7101 1 28 . 1 1 4 4 VAL HB H 1 1.591 0.020 . 1 . . . . 3 . . . 7101 1 29 . 1 1 4 4 VAL HG11 H 1 0.901 0.020 . 2 . . . . 3 . . . 7101 1 30 . 1 1 4 4 VAL HG12 H 1 0.901 0.020 . 2 . . . . 3 . . . 7101 1 31 . 1 1 4 4 VAL HG13 H 1 0.901 0.020 . 2 . . . . 3 . . . 7101 1 32 . 1 1 4 4 VAL HG21 H 1 0.144 0.020 . 2 . . . . 3 . . . 7101 1 33 . 1 1 4 4 VAL HG22 H 1 0.144 0.020 . 2 . . . . 3 . . . 7101 1 34 . 1 1 4 4 VAL HG23 H 1 0.144 0.020 . 2 . . . . 3 . . . 7101 1 35 . 1 1 4 4 VAL CG1 C 13 22.540 0.400 . 1 . . . . 3 . . . 7101 1 36 . 1 1 4 4 VAL CG2 C 13 20.264 0.400 . 1 . . . . 3 . . . 7101 1 37 . 1 1 4 4 VAL C C 13 173.279 0.400 . 1 . . . . 3 . . . 7101 1 38 . 1 1 5 5 ARG N N 15 126.145 0.400 . 1 . . . . 4 . . . 7101 1 39 . 1 1 5 5 ARG H H 1 8.382 0.020 . 1 . . . . 4 . . . 7101 1 40 . 1 1 5 5 ARG CA C 13 55.069 0.400 . 1 . . . . 4 . . . 7101 1 41 . 1 1 5 5 ARG HA H 1 4.904 0.020 . 1 . . . . 4 . . . 7101 1 42 . 1 1 5 5 ARG CB C 13 33.462 0.400 . 1 . . . . 4 . . . 7101 1 43 . 1 1 5 5 ARG HB2 H 1 1.601 0.020 . 1 . . . . 4 . . . 7101 1 44 . 1 1 5 5 ARG HB3 H 1 1.601 0.020 . 1 . . . . 4 . . . 7101 1 45 . 1 1 5 5 ARG CG C 13 27.856 0.400 . 1 . . . . 4 . . . 7101 1 46 . 1 1 5 5 ARG HG2 H 1 1.343 0.020 . 2 . . . . 4 . . . 7101 1 47 . 1 1 5 5 ARG HG3 H 1 1.293 0.020 . 2 . . . . 4 . . . 7101 1 48 . 1 1 5 5 ARG CD C 13 43.527 0.400 . 1 . . . . 4 . . . 7101 1 49 . 1 1 5 5 ARG HD2 H 1 3.069 0.020 . 1 . . . . 4 . . . 7101 1 50 . 1 1 5 5 ARG HD3 H 1 3.069 0.020 . 1 . . . . 4 . . . 7101 1 51 . 1 1 5 5 ARG C C 13 174.550 0.400 . 1 . . . . 4 . . . 7101 1 52 . 1 1 6 6 ILE N N 15 127.166 0.400 . 1 . . . . 5 . . . 7101 1 53 . 1 1 6 6 ILE H H 1 9.204 0.020 . 1 . . . . 5 . . . 7101 1 54 . 1 1 6 6 ILE CA C 13 59.989 0.400 . 1 . . . . 5 . . . 7101 1 55 . 1 1 6 6 ILE HA H 1 5.128 0.020 . 1 . . . . 5 . . . 7101 1 56 . 1 1 6 6 ILE CB C 13 40.196 0.400 . 1 . . . . 5 . . . 7101 1 57 . 1 1 6 6 ILE HB H 1 1.732 0.020 . 1 . . . . 5 . . . 7101 1 58 . 1 1 6 6 ILE HG21 H 1 0.598 0.020 . 1 . . . . 5 . . . 7101 1 59 . 1 1 6 6 ILE HG22 H 1 0.598 0.020 . 1 . . . . 5 . . . 7101 1 60 . 1 1 6 6 ILE HG23 H 1 0.598 0.020 . 1 . . . . 5 . . . 7101 1 61 . 1 1 6 6 ILE CG2 C 13 17.711 0.400 . 1 . . . . 5 . . . 7101 1 62 . 1 1 6 6 ILE CG1 C 13 27.516 0.400 . 1 . . . . 5 . . . 7101 1 63 . 1 1 6 6 ILE HG12 H 1 0.687 0.020 . 2 . . . . 5 . . . 7101 1 64 . 1 1 6 6 ILE HG13 H 1 1.355 0.020 . 2 . . . . 5 . . . 7101 1 65 . 1 1 6 6 ILE HD11 H 1 0.129 0.020 . 1 . . . . 5 . . . 7101 1 66 . 1 1 6 6 ILE HD12 H 1 0.129 0.020 . 1 . . . . 5 . . . 7101 1 67 . 1 1 6 6 ILE HD13 H 1 0.129 0.020 . 1 . . . . 5 . . . 7101 1 68 . 1 1 6 6 ILE CD1 C 13 14.045 0.400 . 1 . . . . 5 . . . 7101 1 69 . 1 1 6 6 ILE C C 13 174.398 0.400 . 1 . . . . 5 . . . 7101 1 70 . 1 1 7 7 SER N N 15 122.437 0.400 . 1 . . . . 6 . . . 7101 1 71 . 1 1 7 7 SER H H 1 9.041 0.020 . 1 . . . . 6 . . . 7101 1 72 . 1 1 7 7 SER CA C 13 56.849 0.400 . 1 . . . . 6 . . . 7101 1 73 . 1 1 7 7 SER HA H 1 5.416 0.020 . 1 . . . . 6 . . . 7101 1 74 . 1 1 7 7 SER CB C 13 65.223 0.400 . 1 . . . . 6 . . . 7101 1 75 . 1 1 7 7 SER HB2 H 1 3.593 0.020 . 2 . . . . 6 . . . 7101 1 76 . 1 1 7 7 SER HB3 H 1 3.505 0.020 . 2 . . . . 6 . . . 7101 1 77 . 1 1 7 7 SER C C 13 173.308 0.400 . 1 . . . . 6 . . . 7101 1 78 . 1 1 8 8 ILE N N 15 126.120 0.400 . 1 . . . . 7 . . . 7101 1 79 . 1 1 8 8 ILE H H 1 9.416 0.020 . 1 . . . . 7 . . . 7101 1 80 . 1 1 8 8 ILE CA C 13 60.869 0.400 . 1 . . . . 7 . . . 7101 1 81 . 1 1 8 8 ILE HA H 1 4.601 0.020 . 1 . . . . 7 . . . 7101 1 82 . 1 1 8 8 ILE CB C 13 40.252 0.400 . 1 . . . . 7 . . . 7101 1 83 . 1 1 8 8 ILE HB H 1 1.801 0.020 . 1 . . . . 7 . . . 7101 1 84 . 1 1 8 8 ILE HG21 H 1 0.604 0.020 . 1 . . . . 7 . . . 7101 1 85 . 1 1 8 8 ILE HG22 H 1 0.604 0.020 . 1 . . . . 7 . . . 7101 1 86 . 1 1 8 8 ILE HG23 H 1 0.604 0.020 . 1 . . . . 7 . . . 7101 1 87 . 1 1 8 8 ILE CG2 C 13 17.356 0.400 . 1 . . . . 7 . . . 7101 1 88 . 1 1 8 8 ILE CG1 C 13 27.690 0.400 . 1 . . . . 7 . . . 7101 1 89 . 1 1 8 8 ILE HG12 H 1 1.383 0.020 . 2 . . . . 7 . . . 7101 1 90 . 1 1 8 8 ILE HG13 H 1 0.698 0.020 . 2 . . . . 7 . . . 7101 1 91 . 1 1 8 8 ILE HD11 H 1 0.626 0.020 . 1 . . . . 7 . . . 7101 1 92 . 1 1 8 8 ILE HD12 H 1 0.626 0.020 . 1 . . . . 7 . . . 7101 1 93 . 1 1 8 8 ILE HD13 H 1 0.626 0.020 . 1 . . . . 7 . . . 7101 1 94 . 1 1 8 8 ILE CD1 C 13 14.798 0.400 . 1 . . . . 7 . . . 7101 1 95 . 1 1 8 8 ILE C C 13 174.122 0.400 . 1 . . . . 7 . . . 7101 1 96 . 1 1 9 9 THR N N 15 122.634 0.400 . 1 . . . . 8 . . . 7101 1 97 . 1 1 9 9 THR H H 1 8.623 0.020 . 1 . . . . 8 . . . 7101 1 98 . 1 1 9 9 THR CA C 13 62.238 0.400 . 1 . . . . 8 . . . 7101 1 99 . 1 1 9 9 THR HA H 1 4.738 0.020 . 1 . . . . 8 . . . 7101 1 100 . 1 1 9 9 THR CB C 13 70.432 0.400 . 1 . . . . 8 . . . 7101 1 101 . 1 1 9 9 THR HB H 1 3.924 0.020 . 1 . . . . 8 . . . 7101 1 102 . 1 1 9 9 THR HG21 H 1 1.218 0.020 . 1 . . . . 8 . . . 7101 1 103 . 1 1 9 9 THR HG22 H 1 1.218 0.020 . 1 . . . . 8 . . . 7101 1 104 . 1 1 9 9 THR HG23 H 1 1.218 0.020 . 1 . . . . 8 . . . 7101 1 105 . 1 1 9 9 THR CG2 C 13 21.042 0.400 . 1 . . . . 8 . . . 7101 1 106 . 1 1 9 9 THR C C 13 172.655 0.400 . 1 . . . . 8 . . . 7101 1 107 . 1 1 10 10 ALA N N 15 129.051 0.400 . 1 . . . . 9 . . . 7101 1 108 . 1 1 10 10 ALA H H 1 8.839 0.020 . 1 . . . . 9 . . . 7101 1 109 . 1 1 10 10 ALA CA C 13 50.366 0.400 . 1 . . . . 9 . . . 7101 1 110 . 1 1 10 10 ALA HA H 1 5.093 0.020 . 1 . . . . 9 . . . 7101 1 111 . 1 1 10 10 ALA HB1 H 1 1.557 0.020 . 1 . . . . 9 . . . 7101 1 112 . 1 1 10 10 ALA HB2 H 1 1.557 0.020 . 1 . . . . 9 . . . 7101 1 113 . 1 1 10 10 ALA HB3 H 1 1.557 0.020 . 1 . . . . 9 . . . 7101 1 114 . 1 1 10 10 ALA CB C 13 22.848 0.400 . 1 . . . . 9 . . . 7101 1 115 . 1 1 10 10 ALA C C 13 176.082 0.400 . 1 . . . . 9 . . . 7101 1 116 . 1 1 11 11 ARG N N 15 120.616 0.400 . 1 . . . . 10 . . . 7101 1 117 . 1 1 11 11 ARG H H 1 9.208 0.020 . 1 . . . . 10 . . . 7101 1 118 . 1 1 11 11 ARG CA C 13 58.363 0.400 . 1 . . . . 10 . . . 7101 1 119 . 1 1 11 11 ARG HA H 1 4.369 0.020 . 1 . . . . 10 . . . 7101 1 120 . 1 1 11 11 ARG CB C 13 30.529 0.400 . 1 . . . . 10 . . . 7101 1 121 . 1 1 11 11 ARG HB2 H 1 2.075 0.020 . 1 . . . . 10 . . . 7101 1 122 . 1 1 11 11 ARG HB3 H 1 2.075 0.020 . 1 . . . . 10 . . . 7101 1 123 . 1 1 11 11 ARG CG C 13 27.841 0.400 . 1 . . . . 10 . . . 7101 1 124 . 1 1 11 11 ARG HG2 H 1 1.832 0.020 . 1 . . . . 10 . . . 7101 1 125 . 1 1 11 11 ARG HG3 H 1 1.832 0.020 . 1 . . . . 10 . . . 7101 1 126 . 1 1 11 11 ARG CD C 13 43.009 0.400 . 1 . . . . 10 . . . 7101 1 127 . 1 1 11 11 ARG HD2 H 1 3.327 0.020 . 2 . . . . 10 . . . 7101 1 128 . 1 1 11 11 ARG HD3 H 1 3.286 0.020 . 2 . . . . 10 . . . 7101 1 129 . 1 1 11 11 ARG C C 13 177.239 0.400 . 1 . . . . 10 . . . 7101 1 130 . 1 1 12 12 THR N N 15 107.346 0.400 . 1 . . . . 11 . . . 7101 1 131 . 1 1 12 12 THR H H 1 7.811 0.020 . 1 . . . . 11 . . . 7101 1 132 . 1 1 12 12 THR HA H 1 4.752 0.020 . 1 . . . . 11 . . . 7101 1 133 . 1 1 12 12 THR CB C 13 71.798 0.400 . 1 . . . . 11 . . . 7101 1 134 . 1 1 12 12 THR HB H 1 4.432 0.020 . 1 . . . . 11 . . . 7101 1 135 . 1 1 12 12 THR HG21 H 1 1.274 0.020 . 1 . . . . 11 . . . 7101 1 136 . 1 1 12 12 THR HG22 H 1 1.274 0.020 . 1 . . . . 11 . . . 7101 1 137 . 1 1 12 12 THR HG23 H 1 1.274 0.020 . 1 . . . . 11 . . . 7101 1 138 . 1 1 12 12 THR CG2 C 13 21.744 0.400 . 1 . . . . 11 . . . 7101 1 139 . 1 1 12 12 THR C C 13 174.423 0.400 . 1 . . . . 11 . . . 7101 1 140 . 1 1 13 13 LYS N N 15 125.748 0.400 . 1 . . . . 12 . . . 7101 1 141 . 1 1 13 13 LYS H H 1 8.817 0.020 . 1 . . . . 12 . . . 7101 1 142 . 1 1 13 13 LYS HA H 1 4.761 0.020 . 1 . . . . 12 . . . 7101 1 143 . 1 1 13 13 LYS CB C 13 32.301 0.400 . 1 . . . . 12 . . . 7101 1 144 . 1 1 13 13 LYS HB2 H 1 1.832 0.020 . 2 . . . . 12 . . . 7101 1 145 . 1 1 13 13 LYS HB3 H 1 1.715 0.020 . 2 . . . . 12 . . . 7101 1 146 . 1 1 13 13 LYS CG C 13 22.482 0.400 . 1 . . . . 12 . . . 7101 1 147 . 1 1 13 13 LYS HG2 H 1 1.274 0.020 . 1 . . . . 12 . . . 7101 1 148 . 1 1 13 13 LYS HG3 H 1 1.274 0.020 . 1 . . . . 12 . . . 7101 1 149 . 1 1 13 13 LYS C C 13 178.382 0.400 . 1 . . . . 12 . . . 7101 1 150 . 1 1 14 14 LYS N N 15 116.771 0.400 . 1 . . . . 13 . . . 7101 1 151 . 1 1 14 14 LYS H H 1 8.279 0.020 . 1 . . . . 13 . . . 7101 1 152 . 1 1 14 14 LYS CA C 13 59.180 0.400 . 1 . . . . 13 . . . 7101 1 153 . 1 1 14 14 LYS HA H 1 4.127 0.020 . 1 . . . . 13 . . . 7101 1 154 . 1 1 14 14 LYS CB C 13 32.267 0.400 . 1 . . . . 13 . . . 7101 1 155 . 1 1 14 14 LYS HB2 H 1 1.835 0.020 . 2 . . . . 13 . . . 7101 1 156 . 1 1 14 14 LYS HB3 H 1 1.768 0.020 . 2 . . . . 13 . . . 7101 1 157 . 1 1 14 14 LYS CG C 13 24.994 0.400 . 1 . . . . 13 . . . 7101 1 158 . 1 1 14 14 LYS HG2 H 1 1.501 0.020 . 2 . . . . 13 . . . 7101 1 159 . 1 1 14 14 LYS HG3 H 1 1.427 0.020 . 2 . . . . 13 . . . 7101 1 160 . 1 1 14 14 LYS CD C 13 29.174 0.400 . 1 . . . . 13 . . . 7101 1 161 . 1 1 14 14 LYS HD2 H 1 1.680 0.020 . 1 . . . . 13 . . . 7101 1 162 . 1 1 14 14 LYS HD3 H 1 1.680 0.020 . 1 . . . . 13 . . . 7101 1 163 . 1 1 14 14 LYS CE C 13 42.024 0.400 . 1 . . . . 13 . . . 7101 1 164 . 1 1 14 14 LYS HE2 H 1 2.968 0.020 . 1 . . . . 13 . . . 7101 1 165 . 1 1 14 14 LYS HE3 H 1 2.968 0.020 . 1 . . . . 13 . . . 7101 1 166 . 1 1 14 14 LYS C C 13 179.401 0.400 . 1 . . . . 13 . . . 7101 1 167 . 1 1 15 15 GLU N N 15 119.811 0.400 . 1 . . . . 14 . . . 7101 1 168 . 1 1 15 15 GLU H H 1 7.618 0.020 . 1 . . . . 14 . . . 7101 1 169 . 1 1 15 15 GLU CA C 13 58.892 0.400 . 1 . . . . 14 . . . 7101 1 170 . 1 1 15 15 GLU HA H 1 4.196 0.020 . 1 . . . . 14 . . . 7101 1 171 . 1 1 15 15 GLU CB C 13 30.057 0.400 . 1 . . . . 14 . . . 7101 1 172 . 1 1 15 15 GLU HB2 H 1 2.118 0.020 . 2 . . . . 14 . . . 7101 1 173 . 1 1 15 15 GLU HB3 H 1 2.078 0.020 . 2 . . . . 14 . . . 7101 1 174 . 1 1 15 15 GLU HG2 H 1 2.364 0.020 . 1 . . . . 14 . . . 7101 1 175 . 1 1 15 15 GLU HG3 H 1 2.364 0.020 . 1 . . . . 14 . . . 7101 1 176 . 1 1 15 15 GLU C C 13 178.334 0.400 . 1 . . . . 14 . . . 7101 1 177 . 1 1 16 16 ALA N N 15 121.810 0.400 . 1 . . . . 15 . . . 7101 1 178 . 1 1 16 16 ALA H H 1 7.731 0.020 . 1 . . . . 15 . . . 7101 1 179 . 1 1 16 16 ALA CA C 13 55.975 0.400 . 1 . . . . 15 . . . 7101 1 180 . 1 1 16 16 ALA HA H 1 3.925 0.020 . 1 . . . . 15 . . . 7101 1 181 . 1 1 16 16 ALA HB1 H 1 1.542 0.020 . 1 . . . . 15 . . . 7101 1 182 . 1 1 16 16 ALA HB2 H 1 1.542 0.020 . 1 . . . . 15 . . . 7101 1 183 . 1 1 16 16 ALA HB3 H 1 1.542 0.020 . 1 . . . . 15 . . . 7101 1 184 . 1 1 16 16 ALA CB C 13 17.968 0.400 . 1 . . . . 15 . . . 7101 1 185 . 1 1 16 16 ALA C C 13 179.815 0.400 . 1 . . . . 15 . . . 7101 1 186 . 1 1 17 17 GLU N N 15 116.701 0.400 . 1 . . . . 16 . . . 7101 1 187 . 1 1 17 17 GLU H H 1 8.858 0.020 . 1 . . . . 16 . . . 7101 1 188 . 1 1 17 17 GLU CA C 13 59.804 0.400 . 1 . . . . 16 . . . 7101 1 189 . 1 1 17 17 GLU HA H 1 3.999 0.020 . 1 . . . . 16 . . . 7101 1 190 . 1 1 17 17 GLU CB C 13 30.063 0.400 . 1 . . . . 16 . . . 7101 1 191 . 1 1 17 17 GLU HB2 H 1 2.319 0.020 . 2 . . . . 16 . . . 7101 1 192 . 1 1 17 17 GLU HB3 H 1 2.116 0.020 . 2 . . . . 16 . . . 7101 1 193 . 1 1 17 17 GLU CG C 13 37.560 0.400 . 1 . . . . 16 . . . 7101 1 194 . 1 1 17 17 GLU HG2 H 1 2.618 0.020 . 2 . . . . 16 . . . 7101 1 195 . 1 1 17 17 GLU HG3 H 1 2.342 0.020 . 2 . . . . 16 . . . 7101 1 196 . 1 1 17 17 GLU C C 13 179.056 0.400 . 1 . . . . 16 . . . 7101 1 197 . 1 1 18 18 LYS N N 15 121.275 0.400 . 1 . . . . 17 . . . 7101 1 198 . 1 1 18 18 LYS H H 1 7.694 0.020 . 1 . . . . 17 . . . 7101 1 199 . 1 1 18 18 LYS CA C 13 59.472 0.400 . 1 . . . . 17 . . . 7101 1 200 . 1 1 18 18 LYS HA H 1 4.034 0.020 . 1 . . . . 17 . . . 7101 1 201 . 1 1 18 18 LYS CB C 13 32.136 0.400 . 1 . . . . 17 . . . 7101 1 202 . 1 1 18 18 LYS HB2 H 1 1.929 0.020 . 1 . . . . 17 . . . 7101 1 203 . 1 1 18 18 LYS HB3 H 1 1.929 0.020 . 1 . . . . 17 . . . 7101 1 204 . 1 1 18 18 LYS CG C 13 24.383 0.400 . 1 . . . . 17 . . . 7101 1 205 . 1 1 18 18 LYS HG2 H 1 1.058 0.020 . 2 . . . . 17 . . . 7101 1 206 . 1 1 18 18 LYS HG3 H 1 1.493 0.020 . 2 . . . . 17 . . . 7101 1 207 . 1 1 18 18 LYS CD C 13 29.769 0.400 . 1 . . . . 17 . . . 7101 1 208 . 1 1 18 18 LYS HD2 H 1 1.615 0.020 . 1 . . . . 17 . . . 7101 1 209 . 1 1 18 18 LYS HD3 H 1 1.615 0.020 . 1 . . . . 17 . . . 7101 1 210 . 1 1 18 18 LYS CE C 13 41.989 0.400 . 1 . . . . 17 . . . 7101 1 211 . 1 1 18 18 LYS HE2 H 1 2.831 0.020 . 2 . . . . 17 . . . 7101 1 212 . 1 1 18 18 LYS HE3 H 1 2.736 0.020 . 2 . . . . 17 . . . 7101 1 213 . 1 1 18 18 LYS C C 13 179.508 0.400 . 1 . . . . 17 . . . 7101 1 214 . 1 1 19 19 PHE N N 15 116.646 0.400 . 1 . . . . 18 . . . 7101 1 215 . 1 1 19 19 PHE H H 1 7.810 0.020 . 1 . . . . 18 . . . 7101 1 216 . 1 1 19 19 PHE CA C 13 62.177 0.400 . 1 . . . . 18 . . . 7101 1 217 . 1 1 19 19 PHE HA H 1 3.965 0.020 . 1 . . . . 18 . . . 7101 1 218 . 1 1 19 19 PHE CB C 13 39.812 0.400 . 1 . . . . 18 . . . 7101 1 219 . 1 1 19 19 PHE HB2 H 1 2.983 0.020 . 2 . . . . 18 . . . 7101 1 220 . 1 1 19 19 PHE HB3 H 1 2.627 0.020 . 2 . . . . 18 . . . 7101 1 221 . 1 1 19 19 PHE HD1 H 1 6.953 0.020 . 1 . . . . 18 . . . 7101 1 222 . 1 1 19 19 PHE HD2 H 1 6.953 0.020 . 1 . . . . 18 . . . 7101 1 223 . 1 1 19 19 PHE C C 13 177.950 0.400 . 1 . . . . 18 . . . 7101 1 224 . 1 1 20 20 ALA N N 15 122.282 0.400 . 1 . . . . 19 . . . 7101 1 225 . 1 1 20 20 ALA H H 1 8.735 0.020 . 1 . . . . 19 . . . 7101 1 226 . 1 1 20 20 ALA CA C 13 56.053 0.400 . 1 . . . . 19 . . . 7101 1 227 . 1 1 20 20 ALA HA H 1 3.746 0.020 . 1 . . . . 19 . . . 7101 1 228 . 1 1 20 20 ALA HB1 H 1 1.334 0.020 . 1 . . . . 19 . . . 7101 1 229 . 1 1 20 20 ALA HB2 H 1 1.334 0.020 . 1 . . . . 19 . . . 7101 1 230 . 1 1 20 20 ALA HB3 H 1 1.334 0.020 . 1 . . . . 19 . . . 7101 1 231 . 1 1 20 20 ALA CB C 13 17.469 0.400 . 1 . . . . 19 . . . 7101 1 232 . 1 1 20 20 ALA C C 13 178.105 0.400 . 1 . . . . 19 . . . 7101 1 233 . 1 1 21 21 ALA N N 15 117.554 0.400 . 1 . . . . 20 . . . 7101 1 234 . 1 1 21 21 ALA H H 1 7.881 0.020 . 1 . . . . 20 . . . 7101 1 235 . 1 1 21 21 ALA CA C 13 55.282 0.400 . 1 . . . . 20 . . . 7101 1 236 . 1 1 21 21 ALA HA H 1 4.045 0.020 . 1 . . . . 20 . . . 7101 1 237 . 1 1 21 21 ALA HB1 H 1 1.506 0.020 . 1 . . . . 20 . . . 7101 1 238 . 1 1 21 21 ALA HB2 H 1 1.506 0.020 . 1 . . . . 20 . . . 7101 1 239 . 1 1 21 21 ALA HB3 H 1 1.506 0.020 . 1 . . . . 20 . . . 7101 1 240 . 1 1 21 21 ALA CB C 13 17.988 0.400 . 1 . . . . 20 . . . 7101 1 241 . 1 1 21 21 ALA C C 13 181.217 0.400 . 1 . . . . 20 . . . 7101 1 242 . 1 1 22 22 ILE N N 15 118.505 0.400 . 1 . . . . 21 . . . 7101 1 243 . 1 1 22 22 ILE H H 1 7.268 0.020 . 1 . . . . 21 . . . 7101 1 244 . 1 1 22 22 ILE CA C 13 64.756 0.400 . 1 . . . . 21 . . . 7101 1 245 . 1 1 22 22 ILE HA H 1 3.675 0.020 . 1 . . . . 21 . . . 7101 1 246 . 1 1 22 22 ILE CB C 13 38.769 0.400 . 1 . . . . 21 . . . 7101 1 247 . 1 1 22 22 ILE HB H 1 1.815 0.020 . 1 . . . . 21 . . . 7101 1 248 . 1 1 22 22 ILE HG21 H 1 0.807 0.020 . 1 . . . . 21 . . . 7101 1 249 . 1 1 22 22 ILE HG22 H 1 0.807 0.020 . 1 . . . . 21 . . . 7101 1 250 . 1 1 22 22 ILE HG23 H 1 0.807 0.020 . 1 . . . . 21 . . . 7101 1 251 . 1 1 22 22 ILE CG2 C 13 17.270 0.400 . 1 . . . . 21 . . . 7101 1 252 . 1 1 22 22 ILE CG1 C 13 29.023 0.400 . 1 . . . . 21 . . . 7101 1 253 . 1 1 22 22 ILE HG12 H 1 0.997 0.020 . 2 . . . . 21 . . . 7101 1 254 . 1 1 22 22 ILE HG13 H 1 1.690 0.020 . 2 . . . . 21 . . . 7101 1 255 . 1 1 22 22 ILE HD11 H 1 0.568 0.020 . 1 . . . . 21 . . . 7101 1 256 . 1 1 22 22 ILE HD12 H 1 0.568 0.020 . 1 . . . . 21 . . . 7101 1 257 . 1 1 22 22 ILE HD13 H 1 0.568 0.020 . 1 . . . . 21 . . . 7101 1 258 . 1 1 22 22 ILE CD1 C 13 14.013 0.400 . 1 . . . . 21 . . . 7101 1 259 . 1 1 22 22 ILE C C 13 178.122 0.400 . 1 . . . . 21 . . . 7101 1 260 . 1 1 23 23 LEU N N 15 120.000 0.400 . 1 . . . . 22 . . . 7101 1 261 . 1 1 23 23 LEU H H 1 8.344 0.020 . 1 . . . . 22 . . . 7101 1 262 . 1 1 23 23 LEU CA C 13 57.368 0.400 . 1 . . . . 22 . . . 7101 1 263 . 1 1 23 23 LEU HA H 1 4.000 0.020 . 1 . . . . 22 . . . 7101 1 264 . 1 1 23 23 LEU CB C 13 41.292 0.400 . 1 . . . . 22 . . . 7101 1 265 . 1 1 23 23 LEU HB2 H 1 1.965 0.020 . 2 . . . . 22 . . . 7101 1 266 . 1 1 23 23 LEU HB3 H 1 1.351 0.020 . 2 . . . . 22 . . . 7101 1 267 . 1 1 23 23 LEU CG C 13 27.503 0.400 . 1 . . . . 22 . . . 7101 1 268 . 1 1 23 23 LEU HG H 1 1.829 0.020 . 1 . . . . 22 . . . 7101 1 269 . 1 1 23 23 LEU HD11 H 1 0.828 0.020 . 2 . . . . 22 . . . 7101 1 270 . 1 1 23 23 LEU HD12 H 1 0.828 0.020 . 2 . . . . 22 . . . 7101 1 271 . 1 1 23 23 LEU HD13 H 1 0.828 0.020 . 2 . . . . 22 . . . 7101 1 272 . 1 1 23 23 LEU HD21 H 1 0.837 0.020 . 2 . . . . 22 . . . 7101 1 273 . 1 1 23 23 LEU HD22 H 1 0.837 0.020 . 2 . . . . 22 . . . 7101 1 274 . 1 1 23 23 LEU HD23 H 1 0.837 0.020 . 2 . . . . 22 . . . 7101 1 275 . 1 1 23 23 LEU CD1 C 13 25.401 0.400 . 1 . . . . 22 . . . 7101 1 276 . 1 1 23 23 LEU CD2 C 13 23.300 0.400 . 1 . . . . 22 . . . 7101 1 277 . 1 1 23 23 LEU C C 13 178.532 0.400 . 1 . . . . 22 . . . 7101 1 278 . 1 1 24 24 ILE N N 15 119.830 0.400 . 1 . . . . 23 . . . 7101 1 279 . 1 1 24 24 ILE H H 1 8.646 0.020 . 1 . . . . 23 . . . 7101 1 280 . 1 1 24 24 ILE CA C 13 66.859 0.400 . 1 . . . . 23 . . . 7101 1 281 . 1 1 24 24 ILE HA H 1 3.634 0.020 . 1 . . . . 23 . . . 7101 1 282 . 1 1 24 24 ILE CB C 13 38.496 0.400 . 1 . . . . 23 . . . 7101 1 283 . 1 1 24 24 ILE HB H 1 1.826 0.020 . 1 . . . . 23 . . . 7101 1 284 . 1 1 24 24 ILE HG21 H 1 0.916 0.020 . 1 . . . . 23 . . . 7101 1 285 . 1 1 24 24 ILE HG22 H 1 0.916 0.020 . 1 . . . . 23 . . . 7101 1 286 . 1 1 24 24 ILE HG23 H 1 0.916 0.020 . 1 . . . . 23 . . . 7101 1 287 . 1 1 24 24 ILE CG2 C 13 17.284 0.400 . 1 . . . . 23 . . . 7101 1 288 . 1 1 24 24 ILE CG1 C 13 29.741 0.400 . 1 . . . . 23 . . . 7101 1 289 . 1 1 24 24 ILE HG12 H 1 1.768 0.020 . 2 . . . . 23 . . . 7101 1 290 . 1 1 24 24 ILE HG13 H 1 0.905 0.020 . 2 . . . . 23 . . . 7101 1 291 . 1 1 24 24 ILE HD11 H 1 0.802 0.020 . 1 . . . . 23 . . . 7101 1 292 . 1 1 24 24 ILE HD12 H 1 0.802 0.020 . 1 . . . . 23 . . . 7101 1 293 . 1 1 24 24 ILE HD13 H 1 0.802 0.020 . 1 . . . . 23 . . . 7101 1 294 . 1 1 24 24 ILE CD1 C 13 13.869 0.400 . 1 . . . . 23 . . . 7101 1 295 . 1 1 24 24 ILE C C 13 177.719 0.400 . 1 . . . . 23 . . . 7101 1 296 . 1 1 25 25 LYS N N 15 119.410 0.400 . 1 . . . . 24 . . . 7101 1 297 . 1 1 25 25 LYS H H 1 7.017 0.020 . 1 . . . . 24 . . . 7101 1 298 . 1 1 25 25 LYS CA C 13 59.576 0.400 . 1 . . . . 24 . . . 7101 1 299 . 1 1 25 25 LYS HA H 1 4.158 0.020 . 1 . . . . 24 . . . 7101 1 300 . 1 1 25 25 LYS CB C 13 32.199 0.400 . 1 . . . . 24 . . . 7101 1 301 . 1 1 25 25 LYS HB2 H 1 2.050 0.020 . 2 . . . . 24 . . . 7101 1 302 . 1 1 25 25 LYS HB3 H 1 1.968 0.020 . 2 . . . . 24 . . . 7101 1 303 . 1 1 25 25 LYS CG C 13 25.114 0.400 . 1 . . . . 24 . . . 7101 1 304 . 1 1 25 25 LYS HG2 H 1 1.599 0.020 . 2 . . . . 24 . . . 7101 1 305 . 1 1 25 25 LYS HG3 H 1 1.423 0.020 . 2 . . . . 24 . . . 7101 1 306 . 1 1 25 25 LYS CD C 13 29.230 0.400 . 1 . . . . 24 . . . 7101 1 307 . 1 1 25 25 LYS HD2 H 1 1.692 0.020 . 1 . . . . 24 . . . 7101 1 308 . 1 1 25 25 LYS HD3 H 1 1.692 0.020 . 1 . . . . 24 . . . 7101 1 309 . 1 1 25 25 LYS CE C 13 42.173 0.400 . 1 . . . . 24 . . . 7101 1 310 . 1 1 25 25 LYS HE2 H 1 2.969 0.020 . 1 . . . . 24 . . . 7101 1 311 . 1 1 25 25 LYS HE3 H 1 2.969 0.020 . 1 . . . . 24 . . . 7101 1 312 . 1 1 25 25 LYS C C 13 178.930 0.400 . 1 . . . . 24 . . . 7101 1 313 . 1 1 26 26 VAL N N 15 121.236 0.400 . 1 . . . . 25 . . . 7101 1 314 . 1 1 26 26 VAL H H 1 8.104 0.020 . 1 . . . . 25 . . . 7101 1 315 . 1 1 26 26 VAL CA C 13 66.496 0.400 . 1 . . . . 25 . . . 7101 1 316 . 1 1 26 26 VAL HA H 1 3.677 0.020 . 1 . . . . 25 . . . 7101 1 317 . 1 1 26 26 VAL CB C 13 31.731 0.400 . 1 . . . . 25 . . . 7101 1 318 . 1 1 26 26 VAL HB H 1 2.212 0.020 . 1 . . . . 25 . . . 7101 1 319 . 1 1 26 26 VAL HG11 H 1 0.733 0.020 . 2 . . . . 25 . . . 7101 1 320 . 1 1 26 26 VAL HG12 H 1 0.733 0.020 . 2 . . . . 25 . . . 7101 1 321 . 1 1 26 26 VAL HG13 H 1 0.733 0.020 . 2 . . . . 25 . . . 7101 1 322 . 1 1 26 26 VAL HG21 H 1 0.971 0.020 . 2 . . . . 25 . . . 7101 1 323 . 1 1 26 26 VAL HG22 H 1 0.971 0.020 . 2 . . . . 25 . . . 7101 1 324 . 1 1 26 26 VAL HG23 H 1 0.971 0.020 . 2 . . . . 25 . . . 7101 1 325 . 1 1 26 26 VAL CG1 C 13 21.744 0.400 . 1 . . . . 25 . . . 7101 1 326 . 1 1 26 26 VAL CG2 C 13 22.662 0.400 . 1 . . . . 25 . . . 7101 1 327 . 1 1 26 26 VAL C C 13 178.084 0.400 . 1 . . . . 25 . . . 7101 1 328 . 1 1 27 27 PHE N N 15 117.597 0.400 . 1 . . . . 26 . . . 7101 1 329 . 1 1 27 27 PHE H H 1 8.840 0.020 . 1 . . . . 26 . . . 7101 1 330 . 1 1 27 27 PHE CA C 13 62.546 0.400 . 1 . . . . 26 . . . 7101 1 331 . 1 1 27 27 PHE HA H 1 4.050 0.020 . 1 . . . . 26 . . . 7101 1 332 . 1 1 27 27 PHE CB C 13 38.686 0.400 . 1 . . . . 26 . . . 7101 1 333 . 1 1 27 27 PHE HB2 H 1 3.186 0.020 . 2 . . . . 26 . . . 7101 1 334 . 1 1 27 27 PHE HB3 H 1 2.874 0.020 . 2 . . . . 26 . . . 7101 1 335 . 1 1 27 27 PHE HD1 H 1 6.895 0.020 . 1 . . . . 26 . . . 7101 1 336 . 1 1 27 27 PHE HE1 H 1 6.562 0.020 . 1 . . . . 26 . . . 7101 1 337 . 1 1 27 27 PHE HE2 H 1 6.562 0.020 . 1 . . . . 26 . . . 7101 1 338 . 1 1 27 27 PHE HD2 H 1 6.895 0.020 . 1 . . . . 26 . . . 7101 1 339 . 1 1 27 27 PHE C C 13 178.635 0.400 . 1 . . . . 26 . . . 7101 1 340 . 1 1 28 28 ALA N N 15 120.777 0.400 . 1 . . . . 27 . . . 7101 1 341 . 1 1 28 28 ALA H H 1 8.004 0.020 . 1 . . . . 27 . . . 7101 1 342 . 1 1 28 28 ALA CA C 13 55.503 0.400 . 1 . . . . 27 . . . 7101 1 343 . 1 1 28 28 ALA HA H 1 4.368 0.020 . 1 . . . . 27 . . . 7101 1 344 . 1 1 28 28 ALA HB1 H 1 1.603 0.020 . 1 . . . . 27 . . . 7101 1 345 . 1 1 28 28 ALA HB2 H 1 1.603 0.020 . 1 . . . . 27 . . . 7101 1 346 . 1 1 28 28 ALA HB3 H 1 1.603 0.020 . 1 . . . . 27 . . . 7101 1 347 . 1 1 28 28 ALA CB C 13 18.080 0.400 . 1 . . . . 27 . . . 7101 1 348 . 1 1 28 28 ALA C C 13 182.337 0.400 . 1 . . . . 27 . . . 7101 1 349 . 1 1 29 29 GLU N N 15 121.054 0.400 . 1 . . . . 28 . . . 7101 1 350 . 1 1 29 29 GLU H H 1 8.408 0.020 . 1 . . . . 28 . . . 7101 1 351 . 1 1 29 29 GLU CA C 13 59.173 0.400 . 1 . . . . 28 . . . 7101 1 352 . 1 1 29 29 GLU HA H 1 4.047 0.020 . 1 . . . . 28 . . . 7101 1 353 . 1 1 29 29 GLU CB C 13 29.306 0.400 . 1 . . . . 28 . . . 7101 1 354 . 1 1 29 29 GLU HB2 H 1 2.252 0.020 . 2 . . . . 28 . . . 7101 1 355 . 1 1 29 29 GLU HB3 H 1 2.092 0.020 . 2 . . . . 28 . . . 7101 1 356 . 1 1 29 29 GLU CG C 13 36.763 0.400 . 1 . . . . 28 . . . 7101 1 357 . 1 1 29 29 GLU HG2 H 1 2.456 0.020 . 2 . . . . 28 . . . 7101 1 358 . 1 1 29 29 GLU HG3 H 1 2.272 0.020 . 2 . . . . 28 . . . 7101 1 359 . 1 1 29 29 GLU C C 13 178.613 0.400 . 1 . . . . 28 . . . 7101 1 360 . 1 1 30 30 LEU N N 15 117.943 0.400 . 1 . . . . 29 . . . 7101 1 361 . 1 1 30 30 LEU H H 1 7.858 0.020 . 1 . . . . 29 . . . 7101 1 362 . 1 1 30 30 LEU CA C 13 55.256 0.400 . 1 . . . . 29 . . . 7101 1 363 . 1 1 30 30 LEU HA H 1 4.334 0.020 . 1 . . . . 29 . . . 7101 1 364 . 1 1 30 30 LEU CB C 13 42.385 0.400 . 1 . . . . 29 . . . 7101 1 365 . 1 1 30 30 LEU HB2 H 1 1.829 0.020 . 2 . . . . 29 . . . 7101 1 366 . 1 1 30 30 LEU HB3 H 1 1.951 0.020 . 2 . . . . 29 . . . 7101 1 367 . 1 1 30 30 LEU CG C 13 26.832 0.400 . 1 . . . . 29 . . . 7101 1 368 . 1 1 30 30 LEU HG H 1 1.682 0.020 . 1 . . . . 29 . . . 7101 1 369 . 1 1 30 30 LEU HD11 H 1 0.212 0.020 . 2 . . . . 29 . . . 7101 1 370 . 1 1 30 30 LEU HD12 H 1 0.212 0.020 . 2 . . . . 29 . . . 7101 1 371 . 1 1 30 30 LEU HD13 H 1 0.212 0.020 . 2 . . . . 29 . . . 7101 1 372 . 1 1 30 30 LEU HD21 H 1 0.651 0.020 . 2 . . . . 29 . . . 7101 1 373 . 1 1 30 30 LEU HD22 H 1 0.651 0.020 . 2 . . . . 29 . . . 7101 1 374 . 1 1 30 30 LEU HD23 H 1 0.651 0.020 . 2 . . . . 29 . . . 7101 1 375 . 1 1 30 30 LEU CD1 C 13 25.288 0.400 . 1 . . . . 29 . . . 7101 1 376 . 1 1 30 30 LEU CD2 C 13 22.558 0.400 . 1 . . . . 29 . . . 7101 1 377 . 1 1 30 30 LEU C C 13 176.749 0.400 . 1 . . . . 29 . . . 7101 1 378 . 1 1 31 31 GLY N N 15 105.840 0.400 . 1 . . . . 30 . . . 7101 1 379 . 1 1 31 31 GLY H H 1 7.811 0.020 . 1 . . . . 30 . . . 7101 1 380 . 1 1 31 31 GLY CA C 13 45.462 0.400 . 1 . . . . 30 . . . 7101 1 381 . 1 1 31 31 GLY HA2 H 1 3.730 0.020 . 2 . . . . 30 . . . 7101 1 382 . 1 1 31 31 GLY HA3 H 1 4.186 0.020 . 2 . . . . 30 . . . 7101 1 383 . 1 1 31 31 GLY C C 13 174.377 0.400 . 1 . . . . 30 . . . 7101 1 384 . 1 1 32 32 TYR N N 15 120.441 0.400 . 1 . . . . 31 . . . 7101 1 385 . 1 1 32 32 TYR H H 1 8.360 0.020 . 1 . . . . 31 . . . 7101 1 386 . 1 1 32 32 TYR CA C 13 58.802 0.400 . 1 . . . . 31 . . . 7101 1 387 . 1 1 32 32 TYR HA H 1 4.421 0.020 . 1 . . . . 31 . . . 7101 1 388 . 1 1 32 32 TYR CB C 13 39.308 0.400 . 1 . . . . 31 . . . 7101 1 389 . 1 1 32 32 TYR HB2 H 1 3.148 0.020 . 2 . . . . 31 . . . 7101 1 390 . 1 1 32 32 TYR HB3 H 1 2.454 0.020 . 2 . . . . 31 . . . 7101 1 391 . 1 1 32 32 TYR HD1 H 1 6.975 0.020 . 1 . . . . 31 . . . 7101 1 392 . 1 1 32 32 TYR HE1 H 1 6.690 0.020 . 1 . . . . 31 . . . 7101 1 393 . 1 1 32 32 TYR HE2 H 1 6.690 0.020 . 1 . . . . 31 . . . 7101 1 394 . 1 1 32 32 TYR HD2 H 1 6.975 0.020 . 1 . . . . 31 . . . 7101 1 395 . 1 1 32 32 TYR C C 13 174.773 0.400 . 1 . . . . 31 . . . 7101 1 396 . 1 1 33 33 ASN N N 15 119.397 0.400 . 1 . . . . 32 . . . 7101 1 397 . 1 1 33 33 ASN H H 1 9.112 0.020 . 1 . . . . 32 . . . 7101 1 398 . 1 1 33 33 ASN CA C 13 52.112 0.400 . 1 . . . . 32 . . . 7101 1 399 . 1 1 33 33 ASN HA H 1 4.878 0.020 . 1 . . . . 32 . . . 7101 1 400 . 1 1 33 33 ASN CB C 13 41.119 0.400 . 1 . . . . 32 . . . 7101 1 401 . 1 1 33 33 ASN HB2 H 1 2.826 0.020 . 1 . . . . 32 . . . 7101 1 402 . 1 1 33 33 ASN HB3 H 1 2.826 0.020 . 1 . . . . 32 . . . 7101 1 403 . 1 1 33 33 ASN ND2 N 15 112.658 0.400 . 1 . . . . 32 . . . 7101 1 404 . 1 1 33 33 ASN HD21 H 1 7.525 0.020 . 2 . . . . 32 . . . 7101 1 405 . 1 1 33 33 ASN HD22 H 1 6.884 0.020 . 2 . . . . 32 . . . 7101 1 406 . 1 1 33 33 ASN C C 13 173.647 0.400 . 1 . . . . 32 . . . 7101 1 407 . 1 1 34 34 ASP N N 15 119.419 0.400 . 1 . . . . 33 . . . 7101 1 408 . 1 1 34 34 ASP H H 1 8.485 0.020 . 1 . . . . 33 . . . 7101 1 409 . 1 1 34 34 ASP CA C 13 54.709 0.400 . 1 . . . . 33 . . . 7101 1 410 . 1 1 34 34 ASP HA H 1 4.335 0.020 . 1 . . . . 33 . . . 7101 1 411 . 1 1 34 34 ASP CB C 13 40.293 0.400 . 1 . . . . 33 . . . 7101 1 412 . 1 1 34 34 ASP HB2 H 1 2.434 0.020 . 2 . . . . 33 . . . 7101 1 413 . 1 1 34 34 ASP HB3 H 1 2.859 0.020 . 2 . . . . 33 . . . 7101 1 414 . 1 1 34 34 ASP C C 13 174.511 0.400 . 1 . . . . 33 . . . 7101 1 415 . 1 1 35 35 ILE N N 15 119.284 0.400 . 1 . . . . 34 . . . 7101 1 416 . 1 1 35 35 ILE H H 1 7.981 0.020 . 1 . . . . 34 . . . 7101 1 417 . 1 1 35 35 ILE CA C 13 60.414 0.400 . 1 . . . . 34 . . . 7101 1 418 . 1 1 35 35 ILE HA H 1 4.688 0.020 . 1 . . . . 34 . . . 7101 1 419 . 1 1 35 35 ILE CB C 13 38.360 0.400 . 1 . . . . 34 . . . 7101 1 420 . 1 1 35 35 ILE HB H 1 1.652 0.020 . 1 . . . . 34 . . . 7101 1 421 . 1 1 35 35 ILE HG21 H 1 0.584 0.020 . 1 . . . . 34 . . . 7101 1 422 . 1 1 35 35 ILE HG22 H 1 0.584 0.020 . 1 . . . . 34 . . . 7101 1 423 . 1 1 35 35 ILE HG23 H 1 0.584 0.020 . 1 . . . . 34 . . . 7101 1 424 . 1 1 35 35 ILE CG2 C 13 18.046 0.400 . 1 . . . . 34 . . . 7101 1 425 . 1 1 35 35 ILE CG1 C 13 28.022 0.400 . 1 . . . . 34 . . . 7101 1 426 . 1 1 35 35 ILE HG12 H 1 0.744 0.020 . 2 . . . . 34 . . . 7101 1 427 . 1 1 35 35 ILE HG13 H 1 1.350 0.020 . 2 . . . . 34 . . . 7101 1 428 . 1 1 35 35 ILE HD11 H 1 0.737 0.020 . 1 . . . . 34 . . . 7101 1 429 . 1 1 35 35 ILE HD12 H 1 0.737 0.020 . 1 . . . . 34 . . . 7101 1 430 . 1 1 35 35 ILE HD13 H 1 0.737 0.020 . 1 . . . . 34 . . . 7101 1 431 . 1 1 35 35 ILE CD1 C 13 13.572 0.400 . 1 . . . . 34 . . . 7101 1 432 . 1 1 35 35 ILE C C 13 176.817 0.400 . 1 . . . . 34 . . . 7101 1 433 . 1 1 36 36 ASN N N 15 126.407 0.400 . 1 . . . . 35 . . . 7101 1 434 . 1 1 36 36 ASN H H 1 8.867 0.020 . 1 . . . . 35 . . . 7101 1 435 . 1 1 36 36 ASN CA C 13 52.221 0.400 . 1 . . . . 35 . . . 7101 1 436 . 1 1 36 36 ASN HA H 1 5.065 0.020 . 1 . . . . 35 . . . 7101 1 437 . 1 1 36 36 ASN CB C 13 42.650 0.400 . 1 . . . . 35 . . . 7101 1 438 . 1 1 36 36 ASN HB2 H 1 2.575 0.020 . 1 . . . . 35 . . . 7101 1 439 . 1 1 36 36 ASN HB3 H 1 2.575 0.020 . 1 . . . . 35 . . . 7101 1 440 . 1 1 36 36 ASN ND2 N 15 113.873 0.400 . 1 . . . . 35 . . . 7101 1 441 . 1 1 36 36 ASN HD21 H 1 7.382 0.020 . 2 . . . . 35 . . . 7101 1 442 . 1 1 36 36 ASN HD22 H 1 6.782 0.020 . 2 . . . . 35 . . . 7101 1 443 . 1 1 36 36 ASN C C 13 173.349 0.400 . 1 . . . . 35 . . . 7101 1 444 . 1 1 37 37 VAL N N 15 124.926 0.400 . 1 . . . . 36 . . . 7101 1 445 . 1 1 37 37 VAL H H 1 8.489 0.020 . 1 . . . . 36 . . . 7101 1 446 . 1 1 37 37 VAL CA C 13 61.251 0.400 . 1 . . . . 36 . . . 7101 1 447 . 1 1 37 37 VAL HA H 1 4.891 0.020 . 1 . . . . 36 . . . 7101 1 448 . 1 1 37 37 VAL CB C 13 34.088 0.400 . 1 . . . . 36 . . . 7101 1 449 . 1 1 37 37 VAL HB H 1 1.890 0.020 . 1 . . . . 36 . . . 7101 1 450 . 1 1 37 37 VAL HG11 H 1 0.657 0.020 . 2 . . . . 36 . . . 7101 1 451 . 1 1 37 37 VAL HG12 H 1 0.657 0.020 . 2 . . . . 36 . . . 7101 1 452 . 1 1 37 37 VAL HG13 H 1 0.657 0.020 . 2 . . . . 36 . . . 7101 1 453 . 1 1 37 37 VAL HG21 H 1 0.844 0.020 . 2 . . . . 36 . . . 7101 1 454 . 1 1 37 37 VAL HG22 H 1 0.844 0.020 . 2 . . . . 36 . . . 7101 1 455 . 1 1 37 37 VAL HG23 H 1 0.844 0.020 . 2 . . . . 36 . . . 7101 1 456 . 1 1 37 37 VAL CG1 C 13 21.110 0.400 . 1 . . . . 36 . . . 7101 1 457 . 1 1 37 37 VAL CG2 C 13 21.335 0.400 . 1 . . . . 36 . . . 7101 1 458 . 1 1 37 37 VAL C C 13 175.695 0.400 . 1 . . . . 36 . . . 7101 1 459 . 1 1 38 38 THR N N 15 120.993 0.400 . 1 . . . . 37 . . . 7101 1 460 . 1 1 38 38 THR H H 1 8.887 0.020 . 1 . . . . 37 . . . 7101 1 461 . 1 1 38 38 THR CA C 13 60.813 0.400 . 1 . . . . 37 . . . 7101 1 462 . 1 1 38 38 THR HA H 1 4.698 0.020 . 1 . . . . 37 . . . 7101 1 463 . 1 1 38 38 THR CB C 13 71.858 0.400 . 1 . . . . 37 . . . 7101 1 464 . 1 1 38 38 THR HB H 1 3.961 0.020 . 1 . . . . 37 . . . 7101 1 465 . 1 1 38 38 THR HG21 H 1 1.132 0.020 . 1 . . . . 37 . . . 7101 1 466 . 1 1 38 38 THR HG22 H 1 1.132 0.020 . 1 . . . . 37 . . . 7101 1 467 . 1 1 38 38 THR HG23 H 1 1.132 0.020 . 1 . . . . 37 . . . 7101 1 468 . 1 1 38 38 THR CG2 C 13 21.320 0.400 . 1 . . . . 37 . . . 7101 1 469 . 1 1 38 38 THR C C 13 172.559 0.400 . 1 . . . . 37 . . . 7101 1 470 . 1 1 39 39 TRP N N 15 124.988 0.400 . 1 . . . . 38 . . . 7101 1 471 . 1 1 39 39 TRP H H 1 8.989 0.020 . 1 . . . . 38 . . . 7101 1 472 . 1 1 39 39 TRP CA C 13 57.088 0.400 . 1 . . . . 38 . . . 7101 1 473 . 1 1 39 39 TRP HA H 1 4.973 0.020 . 1 . . . . 38 . . . 7101 1 474 . 1 1 39 39 TRP CB C 13 31.180 0.400 . 1 . . . . 38 . . . 7101 1 475 . 1 1 39 39 TRP HB2 H 1 3.302 0.020 . 2 . . . . 38 . . . 7101 1 476 . 1 1 39 39 TRP HB3 H 1 2.989 0.020 . 2 . . . . 38 . . . 7101 1 477 . 1 1 39 39 TRP NE1 N 15 129.863 0.400 . 1 . . . . 38 . . . 7101 1 478 . 1 1 39 39 TRP HD1 H 1 7.189 0.020 . 1 . . . . 38 . . . 7101 1 479 . 1 1 39 39 TRP HE3 H 1 7.610 0.020 . 1 . . . . 38 . . . 7101 1 480 . 1 1 39 39 TRP HE1 H 1 10.239 0.020 . 1 . . . . 38 . . . 7101 1 481 . 1 1 39 39 TRP C C 13 175.756 0.400 . 1 . . . . 38 . . . 7101 1 482 . 1 1 40 40 ASP N N 15 123.921 0.400 . 1 . . . . 39 . . . 7101 1 483 . 1 1 40 40 ASP H H 1 8.697 0.020 . 1 . . . . 39 . . . 7101 1 484 . 1 1 40 40 ASP HA H 1 4.764 0.020 . 1 . . . . 39 . . . 7101 1 485 . 1 1 40 40 ASP CB C 13 41.680 0.400 . 1 . . . . 39 . . . 7101 1 486 . 1 1 40 40 ASP HB2 H 1 2.671 0.020 . 2 . . . . 39 . . . 7101 1 487 . 1 1 40 40 ASP HB3 H 1 2.513 0.020 . 2 . . . . 39 . . . 7101 1 488 . 1 1 41 41 GLY H H 1 8.236 0.020 . 1 . . . . 40 . . . 7101 1 489 . 1 1 41 41 GLY CA C 13 47.172 0.400 . 1 . . . . 40 . . . 7101 1 490 . 1 1 41 41 GLY HA2 H 1 3.472 0.020 . 2 . . . . 40 . . . 7101 1 491 . 1 1 41 41 GLY HA3 H 1 4.065 0.020 . 2 . . . . 40 . . . 7101 1 492 . 1 1 41 41 GLY C C 13 174.317 0.400 . 1 . . . . 40 . . . 7101 1 493 . 1 1 42 42 ASP N N 15 125.682 0.400 . 1 . . . . 41 . . . 7101 1 494 . 1 1 42 42 ASP H H 1 8.668 0.020 . 1 . . . . 41 . . . 7101 1 495 . 1 1 42 42 ASP CA C 13 54.992 0.400 . 1 . . . . 41 . . . 7101 1 496 . 1 1 42 42 ASP HA H 1 4.890 0.020 . 1 . . . . 41 . . . 7101 1 497 . 1 1 42 42 ASP CB C 13 41.662 0.400 . 1 . . . . 41 . . . 7101 1 498 . 1 1 42 42 ASP HB2 H 1 2.969 0.020 . 2 . . . . 41 . . . 7101 1 499 . 1 1 42 42 ASP HB3 H 1 2.700 0.020 . 2 . . . . 41 . . . 7101 1 500 . 1 1 42 42 ASP C C 13 175.368 0.400 . 1 . . . . 41 . . . 7101 1 501 . 1 1 43 43 THR N N 15 116.296 0.400 . 1 . . . . 42 . . . 7101 1 502 . 1 1 43 43 THR H H 1 8.199 0.020 . 1 . . . . 42 . . . 7101 1 503 . 1 1 43 43 THR CA C 13 61.963 0.400 . 1 . . . . 42 . . . 7101 1 504 . 1 1 43 43 THR HA H 1 5.045 0.020 . 1 . . . . 42 . . . 7101 1 505 . 1 1 43 43 THR CB C 13 71.321 0.400 . 1 . . . . 42 . . . 7101 1 506 . 1 1 43 43 THR HB H 1 4.067 0.020 . 1 . . . . 42 . . . 7101 1 507 . 1 1 43 43 THR HG21 H 1 1.019 0.020 . 1 . . . . 42 . . . 7101 1 508 . 1 1 43 43 THR HG22 H 1 1.019 0.020 . 1 . . . . 42 . . . 7101 1 509 . 1 1 43 43 THR HG23 H 1 1.019 0.020 . 1 . . . . 42 . . . 7101 1 510 . 1 1 43 43 THR CG2 C 13 21.360 0.400 . 1 . . . . 42 . . . 7101 1 511 . 1 1 43 43 THR C C 13 173.105 0.400 . 1 . . . . 42 . . . 7101 1 512 . 1 1 44 44 VAL N N 15 127.261 0.400 . 1 . . . . 43 . . . 7101 1 513 . 1 1 44 44 VAL H H 1 8.601 0.020 . 1 . . . . 43 . . . 7101 1 514 . 1 1 44 44 VAL CA C 13 58.040 0.400 . 1 . . . . 43 . . . 7101 1 515 . 1 1 44 44 VAL HA H 1 4.526 0.020 . 1 . . . . 43 . . . 7101 1 516 . 1 1 44 44 VAL HG11 H 1 1.017 0.020 . 2 . . . . 43 . . . 7101 1 517 . 1 1 44 44 VAL HG12 H 1 1.017 0.020 . 2 . . . . 43 . . . 7101 1 518 . 1 1 44 44 VAL HG13 H 1 1.017 0.020 . 2 . . . . 43 . . . 7101 1 519 . 1 1 44 44 VAL HG21 H 1 0.500 0.020 . 2 . . . . 43 . . . 7101 1 520 . 1 1 44 44 VAL HG22 H 1 0.500 0.020 . 2 . . . . 43 . . . 7101 1 521 . 1 1 44 44 VAL HG23 H 1 0.500 0.020 . 2 . . . . 43 . . . 7101 1 522 . 1 1 44 44 VAL CG1 C 13 21.372 0.400 . 1 . . . . 43 . . . 7101 1 523 . 1 1 44 44 VAL CG2 C 13 21.045 0.400 . 1 . . . . 43 . . . 7101 1 524 . 1 1 44 44 VAL C C 13 172.500 0.400 . 1 . . . . 43 . . . 7101 1 525 . 1 1 45 45 THR N N 15 124.146 0.400 . 1 . . . . 44 . . . 7101 1 526 . 1 1 45 45 THR H H 1 8.883 0.020 . 1 . . . . 44 . . . 7101 1 527 . 1 1 45 45 THR CA C 13 60.979 0.400 . 1 . . . . 44 . . . 7101 1 528 . 1 1 45 45 THR HA H 1 5.287 0.020 . 1 . . . . 44 . . . 7101 1 529 . 1 1 45 45 THR CB C 13 70.497 0.400 . 1 . . . . 44 . . . 7101 1 530 . 1 1 45 45 THR HB H 1 3.703 0.020 . 1 . . . . 44 . . . 7101 1 531 . 1 1 45 45 THR HG21 H 1 0.910 0.020 . 1 . . . . 44 . . . 7101 1 532 . 1 1 45 45 THR HG22 H 1 0.910 0.020 . 1 . . . . 44 . . . 7101 1 533 . 1 1 45 45 THR HG23 H 1 0.910 0.020 . 1 . . . . 44 . . . 7101 1 534 . 1 1 45 45 THR CG2 C 13 21.142 0.400 . 1 . . . . 44 . . . 7101 1 535 . 1 1 45 45 THR C C 13 173.192 0.400 . 1 . . . . 44 . . . 7101 1 536 . 1 1 46 46 VAL N N 15 127.925 0.400 . 1 . . . . 45 . . . 7101 1 537 . 1 1 46 46 VAL H H 1 9.450 0.020 . 1 . . . . 45 . . . 7101 1 538 . 1 1 46 46 VAL HA H 1 4.750 0.020 . 1 . . . . 45 . . . 7101 1 539 . 1 1 46 46 VAL CB C 13 33.805 0.400 . 1 . . . . 45 . . . 7101 1 540 . 1 1 46 46 VAL HB H 1 1.821 0.020 . 1 . . . . 45 . . . 7101 1 541 . 1 1 46 46 VAL HG11 H 1 0.805 0.020 . 2 . . . . 45 . . . 7101 1 542 . 1 1 46 46 VAL HG12 H 1 0.805 0.020 . 2 . . . . 45 . . . 7101 1 543 . 1 1 46 46 VAL HG13 H 1 0.805 0.020 . 2 . . . . 45 . . . 7101 1 544 . 1 1 46 46 VAL HG21 H 1 0.585 0.020 . 2 . . . . 45 . . . 7101 1 545 . 1 1 46 46 VAL HG22 H 1 0.585 0.020 . 2 . . . . 45 . . . 7101 1 546 . 1 1 46 46 VAL HG23 H 1 0.585 0.020 . 2 . . . . 45 . . . 7101 1 547 . 1 1 46 46 VAL CG1 C 13 21.017 0.400 . 1 . . . . 45 . . . 7101 1 548 . 1 1 46 46 VAL CG2 C 13 22.584 0.400 . 1 . . . . 45 . . . 7101 1 549 . 1 1 46 46 VAL C C 13 173.588 0.400 . 1 . . . . 45 . . . 7101 1 550 . 1 1 47 47 GLU N N 15 126.231 0.400 . 1 . . . . 46 . . . 7101 1 551 . 1 1 47 47 GLU H H 1 8.590 0.020 . 1 . . . . 46 . . . 7101 1 552 . 1 1 47 47 GLU CA C 13 53.544 0.400 . 1 . . . . 46 . . . 7101 1 553 . 1 1 47 47 GLU HA H 1 5.564 0.020 . 1 . . . . 46 . . . 7101 1 554 . 1 1 47 47 GLU CB C 13 34.590 0.400 . 1 . . . . 46 . . . 7101 1 555 . 1 1 47 47 GLU HB2 H 1 1.884 0.020 . 2 . . . . 46 . . . 7101 1 556 . 1 1 47 47 GLU HB3 H 1 1.829 0.020 . 2 . . . . 46 . . . 7101 1 557 . 1 1 47 47 GLU CG C 13 37.173 0.400 . 1 . . . . 46 . . . 7101 1 558 . 1 1 47 47 GLU HG2 H 1 2.127 0.020 . 2 . . . . 46 . . . 7101 1 559 . 1 1 47 47 GLU HG3 H 1 2.063 0.020 . 2 . . . . 46 . . . 7101 1 560 . 1 1 47 47 GLU C C 13 174.146 0.400 . 1 . . . . 46 . . . 7101 1 561 . 1 1 48 48 GLY N N 15 107.251 0.400 . 1 . . . . 47 . . . 7101 1 562 . 1 1 48 48 GLY H H 1 8.038 0.020 . 1 . . . . 47 . . . 7101 1 563 . 1 1 48 48 GLY CA C 13 44.771 0.400 . 1 . . . . 47 . . . 7101 1 564 . 1 1 48 48 GLY HA2 H 1 3.038 0.020 . 2 . . . . 47 . . . 7101 1 565 . 1 1 48 48 GLY HA3 H 1 4.569 0.020 . 2 . . . . 47 . . . 7101 1 566 . 1 1 48 48 GLY C C 13 171.232 0.400 . 1 . . . . 47 . . . 7101 1 567 . 1 1 49 49 GLN N N 15 118.222 0.400 . 1 . . . . 48 . . . 7101 1 568 . 1 1 49 49 GLN H H 1 8.854 0.020 . 1 . . . . 48 . . . 7101 1 569 . 1 1 49 49 GLN CA C 13 54.332 0.400 . 1 . . . . 48 . . . 7101 1 570 . 1 1 49 49 GLN HA H 1 5.432 0.020 . 1 . . . . 48 . . . 7101 1 571 . 1 1 49 49 GLN CB C 13 32.916 0.400 . 1 . . . . 48 . . . 7101 1 572 . 1 1 49 49 GLN HB2 H 1 2.071 0.020 . 2 . . . . 48 . . . 7101 1 573 . 1 1 49 49 GLN HB3 H 1 2.022 0.020 . 2 . . . . 48 . . . 7101 1 574 . 1 1 49 49 GLN CG C 13 33.358 0.400 . 1 . . . . 48 . . . 7101 1 575 . 1 1 49 49 GLN HG2 H 1 2.294 0.020 . 1 . . . . 48 . . . 7101 1 576 . 1 1 49 49 GLN HG3 H 1 2.294 0.020 . 1 . . . . 48 . . . 7101 1 577 . 1 1 49 49 GLN NE2 N 15 112.002 0.400 . 1 . . . . 48 . . . 7101 1 578 . 1 1 49 49 GLN HE21 H 1 6.698 0.020 . 2 . . . . 48 . . . 7101 1 579 . 1 1 49 49 GLN HE22 H 1 7.766 0.020 . 2 . . . . 48 . . . 7101 1 580 . 1 1 49 49 GLN C C 13 173.691 0.400 . 1 . . . . 48 . . . 7101 1 581 . 1 1 50 50 LEU N N 15 125.464 0.400 . 1 . . . . 49 . . . 7101 1 582 . 1 1 50 50 LEU H H 1 8.626 0.020 . 1 . . . . 49 . . . 7101 1 583 . 1 1 50 50 LEU CA C 13 54.529 0.400 . 1 . . . . 49 . . . 7101 1 584 . 1 1 50 50 LEU HA H 1 4.220 0.020 . 1 . . . . 49 . . . 7101 1 585 . 1 1 50 50 LEU CB C 13 43.690 0.400 . 1 . . . . 49 . . . 7101 1 586 . 1 1 50 50 LEU HB2 H 1 1.355 0.020 . 2 . . . . 49 . . . 7101 1 587 . 1 1 50 50 LEU HB3 H 1 0.693 0.020 . 2 . . . . 49 . . . 7101 1 588 . 1 1 50 50 LEU CG C 13 26.662 0.400 . 1 . . . . 49 . . . 7101 1 589 . 1 1 50 50 LEU HG H 1 1.122 0.020 . 1 . . . . 49 . . . 7101 1 590 . 1 1 50 50 LEU HD11 H 1 0.471 0.020 . 2 . . . . 49 . . . 7101 1 591 . 1 1 50 50 LEU HD12 H 1 0.471 0.020 . 2 . . . . 49 . . . 7101 1 592 . 1 1 50 50 LEU HD13 H 1 0.471 0.020 . 2 . . . . 49 . . . 7101 1 593 . 1 1 50 50 LEU HD21 H 1 0.502 0.020 . 2 . . . . 49 . . . 7101 1 594 . 1 1 50 50 LEU HD22 H 1 0.502 0.020 . 2 . . . . 49 . . . 7101 1 595 . 1 1 50 50 LEU HD23 H 1 0.502 0.020 . 2 . . . . 49 . . . 7101 1 596 . 1 1 50 50 LEU CD1 C 13 24.932 0.400 . 1 . . . . 49 . . . 7101 1 597 . 1 1 50 50 LEU CD2 C 13 23.676 0.400 . 1 . . . . 49 . . . 7101 1 598 . 1 1 50 50 LEU C C 13 176.210 0.400 . 1 . . . . 49 . . . 7101 1 599 . 1 1 51 51 GLU N N 15 125.817 0.400 . 1 . . . . 50 . . . 7101 1 600 . 1 1 51 51 GLU H H 1 8.597 0.020 . 1 . . . . 50 . . . 7101 1 601 . 1 1 51 51 GLU CA C 13 56.880 0.400 . 1 . . . . 50 . . . 7101 1 602 . 1 1 51 51 GLU HA H 1 4.312 0.020 . 1 . . . . 50 . . . 7101 1 603 . 1 1 51 51 GLU CB C 13 30.410 0.400 . 1 . . . . 50 . . . 7101 1 604 . 1 1 51 51 GLU HB2 H 1 2.010 0.020 . 2 . . . . 50 . . . 7101 1 605 . 1 1 51 51 GLU HB3 H 1 1.924 0.020 . 2 . . . . 50 . . . 7101 1 606 . 1 1 51 51 GLU CG C 13 36.271 0.400 . 1 . . . . 50 . . . 7101 1 607 . 1 1 51 51 GLU HG2 H 1 2.232 0.020 . 1 . . . . 50 . . . 7101 1 608 . 1 1 51 51 GLU HG3 H 1 2.232 0.020 . 1 . . . . 50 . . . 7101 1 609 . 1 1 51 51 GLU C C 13 176.629 0.400 . 1 . . . . 50 . . . 7101 1 610 . 1 1 52 52 GLY N N 15 110.562 0.400 . 1 . . . . 51 . . . 7101 1 611 . 1 1 52 52 GLY H H 1 8.502 0.020 . 1 . . . . 51 . . . 7101 1 612 . 1 1 52 52 GLY CA C 13 45.364 0.400 . 1 . . . . 51 . . . 7101 1 613 . 1 1 52 52 GLY HA3 H 1 3.935 0.020 . 2 . . . . 51 . . . 7101 1 614 . 1 1 52 52 GLY C C 13 174.520 0.400 . 1 . . . . 51 . . . 7101 1 615 . 1 1 53 53 GLY N N 15 108.933 0.400 . 1 . . . . 52 . . . 7101 1 616 . 1 1 53 53 GLY H H 1 8.338 0.020 . 1 . . . . 52 . . . 7101 1 617 . 1 1 53 53 GLY CA C 13 45.257 0.400 . 1 . . . . 52 . . . 7101 1 618 . 1 1 53 53 GLY HA3 H 1 3.950 0.020 . 2 . . . . 52 . . . 7101 1 619 . 1 1 53 53 GLY C C 13 174.134 0.400 . 1 . . . . 52 . . . 7101 1 620 . 1 1 54 54 SER N N 15 115.528 0.400 . 1 . . . . 53 . . . 7101 1 621 . 1 1 54 54 SER H H 1 8.306 0.020 . 1 . . . . 53 . . . 7101 1 622 . 1 1 54 54 SER CA C 13 58.381 0.400 . 1 . . . . 53 . . . 7101 1 623 . 1 1 54 54 SER HA H 1 4.409 0.020 . 1 . . . . 53 . . . 7101 1 624 . 1 1 54 54 SER CB C 13 63.744 0.400 . 1 . . . . 53 . . . 7101 1 625 . 1 1 54 54 SER HB2 H 1 3.866 0.020 . 2 . . . . 53 . . . 7101 1 626 . 1 1 54 54 SER HB3 H 1 3.811 0.020 . 2 . . . . 53 . . . 7101 1 627 . 1 1 54 54 SER C C 13 174.818 0.400 . 1 . . . . 53 . . . 7101 1 628 . 1 1 55 55 LEU N N 15 123.901 0.400 . 1 . . . . 54 . . . 7101 1 629 . 1 1 55 55 LEU H H 1 8.345 0.020 . 1 . . . . 54 . . . 7101 1 630 . 1 1 55 55 LEU CA C 13 55.378 0.400 . 1 . . . . 54 . . . 7101 1 631 . 1 1 55 55 LEU HA H 1 4.273 0.020 . 1 . . . . 54 . . . 7101 1 632 . 1 1 55 55 LEU CB C 13 42.351 0.400 . 1 . . . . 54 . . . 7101 1 633 . 1 1 55 55 LEU HB2 H 1 1.568 0.020 . 2 . . . . 54 . . . 7101 1 634 . 1 1 55 55 LEU HB3 H 1 1.507 0.020 . 2 . . . . 54 . . . 7101 1 635 . 1 1 55 55 LEU CG C 13 26.902 0.400 . 1 . . . . 54 . . . 7101 1 636 . 1 1 55 55 LEU HG H 1 1.567 0.020 . 1 . . . . 54 . . . 7101 1 637 . 1 1 55 55 LEU HD11 H 1 0.856 0.020 . 2 . . . . 54 . . . 7101 1 638 . 1 1 55 55 LEU HD12 H 1 0.856 0.020 . 2 . . . . 54 . . . 7101 1 639 . 1 1 55 55 LEU HD13 H 1 0.856 0.020 . 2 . . . . 54 . . . 7101 1 640 . 1 1 55 55 LEU HD21 H 1 0.803 0.020 . 2 . . . . 54 . . . 7101 1 641 . 1 1 55 55 LEU HD22 H 1 0.803 0.020 . 2 . . . . 54 . . . 7101 1 642 . 1 1 55 55 LEU HD23 H 1 0.803 0.020 . 2 . . . . 54 . . . 7101 1 643 . 1 1 55 55 LEU CD1 C 13 25.263 0.400 . 1 . . . . 54 . . . 7101 1 644 . 1 1 55 55 LEU CD2 C 13 23.454 0.400 . 1 . . . . 54 . . . 7101 1 645 . 1 1 55 55 LEU C C 13 177.416 0.400 . 1 . . . . 54 . . . 7101 1 646 . 1 1 56 56 GLU N N 15 120.643 0.400 . 1 . . . . 55 . . . 7101 1 647 . 1 1 56 56 GLU H H 1 8.250 0.020 . 1 . . . . 55 . . . 7101 1 648 . 1 1 56 56 GLU CA C 13 56.740 0.400 . 1 . . . . 55 . . . 7101 1 649 . 1 1 56 56 GLU HA H 1 4.132 0.020 . 1 . . . . 55 . . . 7101 1 650 . 1 1 56 56 GLU CB C 13 30.200 0.400 . 1 . . . . 55 . . . 7101 1 651 . 1 1 56 56 GLU HB2 H 1 1.855 0.020 . 2 . . . . 55 . . . 7101 1 652 . 1 1 56 56 GLU HB3 H 1 1.804 0.020 . 2 . . . . 55 . . . 7101 1 653 . 1 1 56 56 GLU CG C 13 36.025 0.400 . 1 . . . . 55 . . . 7101 1 654 . 1 1 56 56 GLU HG2 H 1 2.146 0.020 . 2 . . . . 55 . . . 7101 1 655 . 1 1 56 56 GLU HG3 H 1 2.090 0.020 . 2 . . . . 55 . . . 7101 1 656 . 1 1 56 56 GLU C C 13 176.150 0.400 . 1 . . . . 55 . . . 7101 1 657 . 1 1 57 57 HIS N N 15 119.711 0.400 . 1 . . . . 56 . . . 7101 1 658 . 1 1 57 57 HIS H H 1 8.200 0.020 . 1 . . . . 56 . . . 7101 1 659 . 1 1 57 57 HIS CA C 13 56.018 0.400 . 1 . . . . 56 . . . 7101 1 660 . 1 1 57 57 HIS HA H 1 4.532 0.020 . 1 . . . . 56 . . . 7101 1 661 . 1 1 57 57 HIS CB C 13 30.438 0.400 . 1 . . . . 56 . . . 7101 1 662 . 1 1 57 57 HIS HB2 H 1 3.008 0.020 . 2 . . . . 56 . . . 7101 1 663 . 1 1 57 57 HIS HB3 H 1 2.951 0.020 . 2 . . . . 56 . . . 7101 1 664 . 1 1 57 57 HIS HD2 H 1 6.913 0.020 . 1 . . . . 56 . . . 7101 1 665 . 1 1 57 57 HIS C C 13 173.932 0.400 . 1 . . . . 56 . . . 7101 1 666 . 1 1 58 58 HIS N N 15 125.554 0.400 . 1 . . . . 57 . . . 7101 1 667 . 1 1 58 58 HIS H H 1 8.040 0.020 . 1 . . . . 57 . . . 7101 1 668 . 1 1 58 58 HIS CA C 13 57.365 0.400 . 1 . . . . 57 . . . 7101 1 669 . 1 1 58 58 HIS HA H 1 4.386 0.020 . 1 . . . . 57 . . . 7101 1 670 . 1 1 58 58 HIS CB C 13 30.442 0.400 . 1 . . . . 57 . . . 7101 1 671 . 1 1 58 58 HIS HB2 H 1 3.154 0.020 . 2 . . . . 57 . . . 7101 1 672 . 1 1 58 58 HIS HB3 H 1 3.018 0.020 . 2 . . . . 57 . . . 7101 1 stop_ save_