data_4470 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4470 _Entry.Title ; Solution Structure of ThiS and Implications for the Evolutionary Roots of Ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-12-02 _Entry.Accession_date 1999-12-03 _Entry.Last_release_date 2001-02-15 _Entry.Original_release_date 2001-02-15 _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 Chunyu Wang . . . 4470 2 Jun Xi . . . 4470 3 Tadhg Begley . P . 4470 4 Linda Nicholson . K . 4470 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4470 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 376 4470 '13C chemical shifts' 186 4470 '15N chemical shifts' 63 4470 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 . . 2001-02-15 1999-12-02 original author . 4470 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4470 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20577274 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of ThiS and Implications for the Evolutionary Roots of Ubiquitin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full 'Nature Structural Biology' _Citation.Journal_volume 8 _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 47 _Citation.Page_last 51 _Citation.Year 2001 _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 Chunyu Wang . . . 4470 1 2 Jun Xi . . . 4470 1 3 Tadhg Begley . P . 4470 1 4 Linda Nicholson . K . 4470 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ThiS 4470 1 'NMR assignment' 4470 1 thiamin 4470 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ThiS _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ThiS _Assembly.Entry_ID 4470 _Assembly.ID 1 _Assembly.Name ThiS _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4470 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 'ThiS monomer' 1 $ThiS . . . native . . . . . 4470 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ThiS system 4470 1 ThiS abbreviation 4470 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'sulfur carrier during thiamin biosynthesis in E.Coli.' 4470 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ThiS _Entity.Sf_category entity _Entity.Sf_framecode ThiS _Entity.Entry_ID 4470 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ThiS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQILFNDQAMQCAAGQTVHE LLEQLDQRQAGAALAINQQI VPREQWAQHIVQDGDQILLF QVIAGG ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 '14 glutamines out of 66 residues' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1F0Z . "Solution Structure Of This, The Sulfur Carrier Protein In E.Coli Thiamin Biosynthesis" . . . . . 100.00 66 100.00 100.00 1.63e-36 . . . . 4470 1 2 no PDB 1ZUD . "Structure Of This-Thif Protein Complex" . . . . . 100.00 66 100.00 100.00 1.63e-36 . . . . 4470 1 3 no DBJ BAE77328 . "sulphur carrier protein [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 66 100.00 100.00 1.63e-36 . . . . 4470 1 4 no DBJ BAG79803 . "sulfur carrier protein ThiS [Escherichia coli SE11]" . . . . . 100.00 66 96.97 96.97 2.05e-35 . . . . 4470 1 5 no DBJ BAI28252 . "sulfur carrier protein [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 66 98.48 98.48 7.47e-36 . . . . 4470 1 6 no DBJ BAI33435 . "sulfur carrier protein [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 66 98.48 98.48 7.47e-36 . . . . 4470 1 7 no DBJ BAI38553 . "sulfur carrier protein [Escherichia coli O111:H- str. 11128]" . . . . . 100.00 66 98.48 98.48 7.47e-36 . . . . 4470 1 8 no EMBL CAP78447 . "Protein thiS [Escherichia coli LF82]" . . . . . 100.00 66 96.97 98.48 6.63e-35 . . . . 4470 1 9 no EMBL CAQ34338 . "ThiS protein [Escherichia coli BL21(DE3)]" . . . . . 100.00 66 96.97 96.97 2.05e-35 . . . . 4470 1 10 no EMBL CAR00965 . "sulphur carrier protein [Escherichia coli IAI1]" . . . . . 100.00 66 98.48 98.48 7.47e-36 . . . . 4470 1 11 no EMBL CAR05621 . "sulphur carrier protein [Escherichia coli S88]" . . . . . 100.00 66 96.97 98.48 6.63e-35 . . . . 4470 1 12 no EMBL CAR15639 . "sulphur carrier protein [Escherichia coli UMN026]" . . . . . 100.00 66 98.48 98.48 7.47e-36 . . . . 4470 1 13 no GB AAB95620 . "thiS [Escherichia coli]" . . . . . 100.00 66 100.00 100.00 1.63e-36 . . . . 4470 1 14 no GB AAT48237 . "immediate sulfur donor in thiazole formation [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 66 100.00 100.00 1.63e-36 . . . . 4470 1 15 no GB AAZ90669 . "Sulfur transfer protein [Shigella sonnei Ss046]" . . . . . 100.00 66 96.97 96.97 2.05e-35 . . . . 4470 1 16 no GB ABE09257 . "hypothetical protein UTI89_C3828 [Escherichia coli UTI89]" . . . . . 100.00 66 96.97 98.48 6.63e-35 . . . . 4470 1 17 no GB ABF06055 . "Sulfur transfer protein [Shigella flexneri 5 str. 8401]" . . . . . 100.00 66 96.97 96.97 2.05e-35 . . . . 4470 1 18 no REF WP_001166226 . "MULTISPECIES: thiamine biosynthesis protein ThiS [Proteobacteria]" . . . . . 100.00 66 100.00 100.00 1.63e-36 . . . . 4470 1 19 no REF WP_001166228 . "MULTISPECIES: thiamine biosynthesis protein ThiS [Escherichia]" . . . . . 100.00 66 96.97 98.48 6.63e-35 . . . . 4470 1 20 no REF WP_001166229 . "thiamine biosynthesis protein ThiS [Escherichia coli]" . . . . . 100.00 66 96.97 98.48 2.78e-35 . . . . 4470 1 21 no REF WP_001166230 . "MULTISPECIES: thiamine biosynthesis protein ThiS [Enterobacteriaceae]" . . . . . 100.00 66 98.48 98.48 7.47e-36 . . . . 4470 1 22 no REF WP_001166232 . "MULTISPECIES: thiamine biosynthesis protein ThiS [Enterobacteriaceae]" . . . . . 100.00 66 96.97 96.97 2.05e-35 . . . . 4470 1 23 no SP O32583 . "RecName: Full=Sulfur carrier protein ThiS; AltName: Full=Thiamine biosynthesis protein ThiS" . . . . . 100.00 66 100.00 100.00 1.63e-36 . . . . 4470 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ThiS common 4470 1 ThiS abbreviation 4470 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 . MET . 4470 1 2 . GLN . 4470 1 3 . ILE . 4470 1 4 . LEU . 4470 1 5 . PHE . 4470 1 6 . ASN . 4470 1 7 . ASP . 4470 1 8 . GLN . 4470 1 9 . ALA . 4470 1 10 . MET . 4470 1 11 . GLN . 4470 1 12 . CYS . 4470 1 13 . ALA . 4470 1 14 . ALA . 4470 1 15 . GLY . 4470 1 16 . GLN . 4470 1 17 . THR . 4470 1 18 . VAL . 4470 1 19 . HIS . 4470 1 20 . GLU . 4470 1 21 . LEU . 4470 1 22 . LEU . 4470 1 23 . GLU . 4470 1 24 . GLN . 4470 1 25 . LEU . 4470 1 26 . ASP . 4470 1 27 . GLN . 4470 1 28 . ARG . 4470 1 29 . GLN . 4470 1 30 . ALA . 4470 1 31 . GLY . 4470 1 32 . ALA . 4470 1 33 . ALA . 4470 1 34 . LEU . 4470 1 35 . ALA . 4470 1 36 . ILE . 4470 1 37 . ASN . 4470 1 38 . GLN . 4470 1 39 . GLN . 4470 1 40 . ILE . 4470 1 41 . VAL . 4470 1 42 . PRO . 4470 1 43 . ARG . 4470 1 44 . GLU . 4470 1 45 . GLN . 4470 1 46 . TRP . 4470 1 47 . ALA . 4470 1 48 . GLN . 4470 1 49 . HIS . 4470 1 50 . ILE . 4470 1 51 . VAL . 4470 1 52 . GLN . 4470 1 53 . ASP . 4470 1 54 . GLY . 4470 1 55 . ASP . 4470 1 56 . GLN . 4470 1 57 . ILE . 4470 1 58 . LEU . 4470 1 59 . LEU . 4470 1 60 . PHE . 4470 1 61 . GLN . 4470 1 62 . VAL . 4470 1 63 . ILE . 4470 1 64 . ALA . 4470 1 65 . GLY . 4470 1 66 . GLY . 4470 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 4470 1 . GLN 2 2 4470 1 . ILE 3 3 4470 1 . LEU 4 4 4470 1 . PHE 5 5 4470 1 . ASN 6 6 4470 1 . ASP 7 7 4470 1 . GLN 8 8 4470 1 . ALA 9 9 4470 1 . MET 10 10 4470 1 . GLN 11 11 4470 1 . CYS 12 12 4470 1 . ALA 13 13 4470 1 . ALA 14 14 4470 1 . GLY 15 15 4470 1 . GLN 16 16 4470 1 . THR 17 17 4470 1 . VAL 18 18 4470 1 . HIS 19 19 4470 1 . GLU 20 20 4470 1 . LEU 21 21 4470 1 . LEU 22 22 4470 1 . GLU 23 23 4470 1 . GLN 24 24 4470 1 . LEU 25 25 4470 1 . ASP 26 26 4470 1 . GLN 27 27 4470 1 . ARG 28 28 4470 1 . GLN 29 29 4470 1 . ALA 30 30 4470 1 . GLY 31 31 4470 1 . ALA 32 32 4470 1 . ALA 33 33 4470 1 . LEU 34 34 4470 1 . ALA 35 35 4470 1 . ILE 36 36 4470 1 . ASN 37 37 4470 1 . GLN 38 38 4470 1 . GLN 39 39 4470 1 . ILE 40 40 4470 1 . VAL 41 41 4470 1 . PRO 42 42 4470 1 . ARG 43 43 4470 1 . GLU 44 44 4470 1 . GLN 45 45 4470 1 . TRP 46 46 4470 1 . ALA 47 47 4470 1 . GLN 48 48 4470 1 . HIS 49 49 4470 1 . ILE 50 50 4470 1 . VAL 51 51 4470 1 . GLN 52 52 4470 1 . ASP 53 53 4470 1 . GLY 54 54 4470 1 . ASP 55 55 4470 1 . GLN 56 56 4470 1 . ILE 57 57 4470 1 . LEU 58 58 4470 1 . LEU 59 59 4470 1 . PHE 60 60 4470 1 . GLN 61 61 4470 1 . VAL 62 62 4470 1 . ILE 63 63 4470 1 . ALA 64 64 4470 1 . GLY 65 65 4470 1 . GLY 66 66 4470 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 4470 _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 $ThiS . 562 . . 'Escherishia Coli' 'Escherishia Coli' . . Eubacteria . Escherishia Coli . . . . . . . . . . . . . . . . . . . . . 4470 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 4470 _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 $ThiS . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4470 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4470 _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 ThiS '[U-95% 15N]' . . 1 $ThiS . . 0.8 0.5 1.5 mM . . . . 4470 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4470 _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 ThiS '[U-95% 15N; U-95% 13C]' . . 1 $ThiS . . 1.0 0.5 1.5 mM . . . . 4470 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4470 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.6 0.2 n/a 4470 1 temperature 298 1 K 4470 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4470 _Software.ID 1 _Software.Name nmrPipe _Software.Version . _Software.Details . save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4470 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . 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 4470 _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 4470 _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 . . . 4470 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 4470 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4470 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4470 1 3 'HNCA, C(CO)N' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4470 1 4 H(CCO)N . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4470 1 5 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4470 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4470 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4470 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4470 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'HNCA, C(CO)N' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4470 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name H(CCO)N _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4470 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4470 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4470 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4470 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4470 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_ThiS_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ThiS_cs _Assigned_chem_shift_list.Entry_ID 4470 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 '1H-15N NOESY' . . . 4470 1 2 '1H-15N TOCSY' . . . 4470 1 3 'HNCA, C(CO)N' . . . 4470 1 4 H(CCO)N . . . 4470 1 5 HNCACB . . . 4470 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.15 . . . . . . . . . . . 4470 1 2 . 1 1 1 1 MET CA C 13 55.5 . . . . . . . . . . . 4470 1 3 . 1 1 1 1 MET HB2 H 1 2.16 . . . . . . . . . . . 4470 1 4 . 1 1 1 1 MET CB C 13 33.7 . . . . . . . . . . . 4470 1 5 . 1 1 1 1 MET HG2 H 1 2.3 . . . . . . . . . . . 4470 1 6 . 1 1 1 1 MET HG3 H 1 2.39 . . . . . . . . . . . 4470 1 7 . 1 1 1 1 MET CG C 13 30.7 . . . . . . . . . . . 4470 1 8 . 1 1 1 1 MET HE1 H 1 1.78 . . . . . . . . . . . 4470 1 9 . 1 1 1 1 MET HE2 H 1 1.78 . . . . . . . . . . . 4470 1 10 . 1 1 1 1 MET HE3 H 1 1.78 . . . . . . . . . . . 4470 1 11 . 1 1 1 1 MET CE C 13 18.4 . . . . . . . . . . . 4470 1 12 . 1 1 2 2 GLN H H 1 8.94 . . . . . . . . . . . 4470 1 13 . 1 1 2 2 GLN N N 15 122.75 . . . . . . . . . . . 4470 1 14 . 1 1 2 2 GLN HA H 1 5.18 . . . . . . . . . . . 4470 1 15 . 1 1 2 2 GLN CA C 13 55.5 . . . . . . . . . . . 4470 1 16 . 1 1 2 2 GLN HB2 H 1 1.97 . . . . . . . . . . . 4470 1 17 . 1 1 2 2 GLN HB3 H 1 2.07 . . . . . . . . . . . 4470 1 18 . 1 1 2 2 GLN CB C 13 32.1 . . . . . . . . . . . 4470 1 19 . 1 1 2 2 GLN HG2 H 1 2.24 . . . . . . . . . . . 4470 1 20 . 1 1 2 2 GLN CG C 13 34.8 . . . . . . . . . . . 4470 1 21 . 1 1 3 3 ILE H H 1 8.59 . . . . . . . . . . . 4470 1 22 . 1 1 3 3 ILE N N 15 117.1 . . . . . . . . . . . 4470 1 23 . 1 1 3 3 ILE HA H 1 4.79 . . . . . . . . . . . 4470 1 24 . 1 1 3 3 ILE CA C 13 59.6 . . . . . . . . . . . 4470 1 25 . 1 1 3 3 ILE HB H 1 2.04 . . . . . . . . . . . 4470 1 26 . 1 1 3 3 ILE CB C 13 42.8 . . . . . . . . . . . 4470 1 27 . 1 1 3 3 ILE HG12 H 1 1.09 . . . . . . . . . . . 4470 1 28 . 1 1 3 3 ILE HG21 H 1 0.82 . . . . . . . . . . . 4470 1 29 . 1 1 3 3 ILE HG22 H 1 0.82 . . . . . . . . . . . 4470 1 30 . 1 1 3 3 ILE HG23 H 1 0.82 . . . . . . . . . . . 4470 1 31 . 1 1 3 3 ILE CG1 C 13 26.5 . . . . . . . . . . . 4470 1 32 . 1 1 3 3 ILE CG2 C 13 19.4 . . . . . . . . . . . 4470 1 33 . 1 1 3 3 ILE HD11 H 1 0.77 . . . . . . . . . . . 4470 1 34 . 1 1 3 3 ILE HD12 H 1 0.77 . . . . . . . . . . . 4470 1 35 . 1 1 3 3 ILE HD13 H 1 0.77 . . . . . . . . . . . 4470 1 36 . 1 1 3 3 ILE CD1 C 13 15.8 . . . . . . . . . . . 4470 1 37 . 1 1 4 4 LEU H H 1 8.57 . . . . . . . . . . . 4470 1 38 . 1 1 4 4 LEU N N 15 121.56 . . . . . . . . . . . 4470 1 39 . 1 1 4 4 LEU HA H 1 4.93 . . . . . . . . . . . 4470 1 40 . 1 1 4 4 LEU CA C 13 54.3 . . . . . . . . . . . 4470 1 41 . 1 1 4 4 LEU HB2 H 1 1.49 . . . . . . . . . . . 4470 1 42 . 1 1 4 4 LEU CB C 13 45.4 . . . . . . . . . . . 4470 1 43 . 1 1 4 4 LEU HG H 1 1.43 . . . . . . . . . . . 4470 1 44 . 1 1 4 4 LEU CG C 13 28 . . . . . . . . . . . 4470 1 45 . 1 1 4 4 LEU HD11 H 1 0.73 . . . . . . . . . . . 4470 1 46 . 1 1 4 4 LEU HD12 H 1 0.73 . . . . . . . . . . . 4470 1 47 . 1 1 4 4 LEU HD13 H 1 0.73 . . . . . . . . . . . 4470 1 48 . 1 1 4 4 LEU CD1 C 13 24.6 . . . . . . . . . . . 4470 1 49 . 1 1 5 5 PHE H H 1 9.14 . . . . . . . . . . . 4470 1 50 . 1 1 5 5 PHE N N 15 124.44 . . . . . . . . . . . 4470 1 51 . 1 1 5 5 PHE HA H 1 4.93 . . . . . . . . . . . 4470 1 52 . 1 1 5 5 PHE CA C 13 56.8 . . . . . . . . . . . 4470 1 53 . 1 1 5 5 PHE HB2 H 1 2.45 . . . . . . . . . . . 4470 1 54 . 1 1 5 5 PHE HB3 H 1 3.11 . . . . . . . . . . . 4470 1 55 . 1 1 5 5 PHE CB C 13 42.1 . . . . . . . . . . . 4470 1 56 . 1 1 5 5 PHE HD1 H 1 6.85 . . 1 . . . . . . . . 4470 1 57 . 1 1 5 5 PHE HD2 H 1 6.85 . . 1 . . . . . . . . 4470 1 58 . 1 1 6 6 ASN H H 1 9.14 . . . . . . . . . . . 4470 1 59 . 1 1 6 6 ASN N N 15 129.31 . . . . . . . . . . . 4470 1 60 . 1 1 6 6 ASN HA H 1 4.11 . . . . . . . . . . . 4470 1 61 . 1 1 6 6 ASN CA C 13 54.8 . . . . . . . . . . . 4470 1 62 . 1 1 6 6 ASN HB2 H 1 2.87 . . . . . . . . . . . 4470 1 63 . 1 1 6 6 ASN HB3 H 1 2.56 . . . . . . . . . . . 4470 1 64 . 1 1 6 6 ASN CB C 13 36.3 . . . . . . . . . . . 4470 1 65 . 1 1 7 7 ASP H H 1 9.19 . . . . . . . . . . . 4470 1 66 . 1 1 7 7 ASP N N 15 110.1 . . . . . . . . . . . 4470 1 67 . 1 1 7 7 ASP HA H 1 4.09 . . . . . . . . . . . 4470 1 68 . 1 1 7 7 ASP CA C 13 56.7 . . . . . . . . . . . 4470 1 69 . 1 1 7 7 ASP HB2 H 1 2.82 . . . . . . . . . . . 4470 1 70 . 1 1 7 7 ASP CB C 13 40.5 . . . . . . . . . . . 4470 1 71 . 1 1 8 8 GLN H H 1 7.88 . . . . . . . . . . . 4470 1 72 . 1 1 8 8 GLN N N 15 118.59 . . . . . . . . . . . 4470 1 73 . 1 1 8 8 GLN HA H 1 4.59 . . . . . . . . . . . 4470 1 74 . 1 1 8 8 GLN CA C 13 54.6 . . . . . . . . . . . 4470 1 75 . 1 1 8 8 GLN HB2 H 1 2.15 . . . . . . . . . . . 4470 1 76 . 1 1 8 8 GLN HB3 H 1 2.13 . . . . . . . . . . . 4470 1 77 . 1 1 8 8 GLN CB C 13 31.3 . . . . . . . . . . . 4470 1 78 . 1 1 8 8 GLN HG2 H 1 2.38 . . . . . . . . . . . 4470 1 79 . 1 1 8 8 GLN HG3 H 1 2.35 . . . . . . . . . . . 4470 1 80 . 1 1 8 8 GLN CG C 13 34 . . . . . . . . . . . 4470 1 81 . 1 1 9 9 ALA H H 1 8.72 . . . . . . . . . . . 4470 1 82 . 1 1 9 9 ALA N N 15 128.42 . . . . . . . . . . . 4470 1 83 . 1 1 9 9 ALA HA H 1 4.79 . . . . . . . . . . . 4470 1 84 . 1 1 9 9 ALA CA C 13 53 . . . . . . . . . . . 4470 1 85 . 1 1 9 9 ALA HB1 H 1 1.28 . . . . . . . . . . . 4470 1 86 . 1 1 9 9 ALA HB2 H 1 1.28 . . . . . . . . . . . 4470 1 87 . 1 1 9 9 ALA HB3 H 1 1.28 . . . . . . . . . . . 4470 1 88 . 1 1 9 9 ALA CB C 13 18.9 . . . . . . . . . . . 4470 1 89 . 1 1 10 10 MET H H 1 8.86 . . . . . . . . . . . 4470 1 90 . 1 1 10 10 MET N N 15 120.54 . . . . . . . . . . . 4470 1 91 . 1 1 10 10 MET HA H 1 4.72 . . . . . . . . . . . 4470 1 92 . 1 1 10 10 MET CA C 13 55.2 . . . . . . . . . . . 4470 1 93 . 1 1 10 10 MET HB2 H 1 1.97 . . . . . . . . . . . 4470 1 94 . 1 1 10 10 MET HB3 H 1 1.81 . . . . . . . . . . . 4470 1 95 . 1 1 10 10 MET CB C 13 31.8 . . . . . . . . . . . 4470 1 96 . 1 1 10 10 MET HG2 H 1 2.35 . . . . . . . . . . . 4470 1 97 . 1 1 10 10 MET HG3 H 1 2.27 . . . . . . . . . . . 4470 1 98 . 1 1 10 10 MET CG C 13 36.4 . . . . . . . . . . . 4470 1 99 . 1 1 10 10 MET HE1 H 1 1.87 . . . . . . . . . . . 4470 1 100 . 1 1 10 10 MET HE2 H 1 1.87 . . . . . . . . . . . 4470 1 101 . 1 1 10 10 MET HE3 H 1 1.87 . . . . . . . . . . . 4470 1 102 . 1 1 10 10 MET CE C 13 17.9 . . . . . . . . . . . 4470 1 103 . 1 1 11 11 GLN H H 1 8.4 . . . . . . . . . . . 4470 1 104 . 1 1 11 11 GLN N N 15 120.54 . . . . . . . . . . . 4470 1 105 . 1 1 11 11 GLN HA H 1 5.19 . . . . . . . . . . . 4470 1 106 . 1 1 11 11 GLN CA C 13 54.5 . . . . . . . . . . . 4470 1 107 . 1 1 11 11 GLN HB2 H 1 1.89 . . . . . . . . . . . 4470 1 108 . 1 1 11 11 GLN HB3 H 1 2 . . . . . . . . . . . 4470 1 109 . 1 1 11 11 GLN CB C 13 30.3 . . . . . . . . . . . 4470 1 110 . 1 1 11 11 GLN HG2 H 1 2.3 . . . . . . . . . . . 4470 1 111 . 1 1 11 11 GLN HG3 H 1 2.34 . . . . . . . . . . . 4470 1 112 . 1 1 11 11 GLN CG C 13 34.3 . . . . . . . . . . . 4470 1 113 . 1 1 12 12 CYS H H 1 8.49 . . . . . . . . . . . 4470 1 114 . 1 1 12 12 CYS N N 15 118.26 . . . . . . . . . . . 4470 1 115 . 1 1 12 12 CYS HA H 1 4.69 . . . . . . . . . . . 4470 1 116 . 1 1 12 12 CYS CA C 13 56.7 . . . . . . . . . . . 4470 1 117 . 1 1 12 12 CYS HB2 H 1 2.7 . . . . . . . . . . . 4470 1 118 . 1 1 12 12 CYS HB3 H 1 2.55 . . . . . . . . . . . 4470 1 119 . 1 1 12 12 CYS CB C 13 31.4 . . . . . . . . . . . 4470 1 120 . 1 1 13 13 ALA H H 1 8.36 . . . . . . . . . . . 4470 1 121 . 1 1 13 13 ALA N N 15 125.3 . . . . . . . . . . . 4470 1 122 . 1 1 13 13 ALA HA H 1 4.28 . . . . . . . . . . . 4470 1 123 . 1 1 13 13 ALA CA C 13 52.3 . . . . . . . . . . . 4470 1 124 . 1 1 13 13 ALA HB1 H 1 1.31 . . . . . . . . . . . 4470 1 125 . 1 1 13 13 ALA HB2 H 1 1.31 . . . . . . . . . . . 4470 1 126 . 1 1 13 13 ALA HB3 H 1 1.31 . . . . . . . . . . . 4470 1 127 . 1 1 13 13 ALA CB C 13 19.5 . . . . . . . . . . . 4470 1 128 . 1 1 14 14 ALA H H 1 8.3 . . . . . . . . . . . 4470 1 129 . 1 1 14 14 ALA N N 15 121.65 . . . . . . . . . . . 4470 1 130 . 1 1 14 14 ALA HA H 1 4.45 . . . . . . . . . . . 4470 1 131 . 1 1 14 14 ALA CA C 13 52.7 . . . . . . . . . . . 4470 1 132 . 1 1 14 14 ALA HB1 H 1 1.37 . . . . . . . . . . . 4470 1 133 . 1 1 14 14 ALA HB2 H 1 1.37 . . . . . . . . . . . 4470 1 134 . 1 1 14 14 ALA HB3 H 1 1.37 . . . . . . . . . . . 4470 1 135 . 1 1 14 14 ALA CB C 13 19.6 . . . . . . . . . . . 4470 1 136 . 1 1 15 15 GLY H H 1 9.07 . . . . . . . . . . . 4470 1 137 . 1 1 15 15 GLY N N 15 108.66 . . . . . . . . . . . 4470 1 138 . 1 1 15 15 GLY HA2 H 1 4 . . . . . . . . . . . 4470 1 139 . 1 1 15 15 GLY HA3 H 1 3.53 . . . . . . . . . . . 4470 1 140 . 1 1 15 15 GLY CA C 13 46.3 . . . . . . . . . . . 4470 1 141 . 1 1 16 16 GLN H H 1 8.17 . . . . . . . . . . . 4470 1 142 . 1 1 16 16 GLN N N 15 119.48 . . . . . . . . . . . 4470 1 143 . 1 1 16 16 GLN HA H 1 4.5 . . . . . . . . . . . 4470 1 144 . 1 1 16 16 GLN CA C 13 55.9 . . . . . . . . . . . 4470 1 145 . 1 1 16 16 GLN HB2 H 1 1.97 . . . . . . . . . . . 4470 1 146 . 1 1 16 16 GLN CB C 13 31.5 . . . . . . . . . . . 4470 1 147 . 1 1 16 16 GLN HG2 H 1 2.17 . . . . . . . . . . . 4470 1 148 . 1 1 16 16 GLN HG3 H 1 2.25 . . . . . . . . . . . 4470 1 149 . 1 1 16 16 GLN CG C 13 35.4 . . . . . . . . . . . 4470 1 150 . 1 1 17 17 THR H H 1 8.55 . . . . . . . . . . . 4470 1 151 . 1 1 17 17 THR N N 15 111.59 . . . . . . . . . . . 4470 1 152 . 1 1 17 17 THR HA H 1 5.16 . . . . . . . . . . . 4470 1 153 . 1 1 17 17 THR CA C 13 60.6 . . . . . . . . . . . 4470 1 154 . 1 1 17 17 THR HB H 1 4.67 . . . . . . . . . . . 4470 1 155 . 1 1 17 17 THR CB C 13 72.2 . . . . . . . . . . . 4470 1 156 . 1 1 17 17 THR HG21 H 1 1.17 . . . . . . . . . . . 4470 1 157 . 1 1 17 17 THR HG22 H 1 1.17 . . . . . . . . . . . 4470 1 158 . 1 1 17 17 THR HG23 H 1 1.17 . . . . . . . . . . . 4470 1 159 . 1 1 17 17 THR CG2 C 13 22 . . . . . . . . . . . 4470 1 160 . 1 1 18 18 VAL H H 1 8.47 . . . . . . . . . . . 4470 1 161 . 1 1 18 18 VAL N N 15 119.48 . . . . . . . . . . . 4470 1 162 . 1 1 18 18 VAL HA H 1 3.25 . . . . . . . . . . . 4470 1 163 . 1 1 18 18 VAL CA C 13 67.3 . . . . . . . . . . . 4470 1 164 . 1 1 18 18 VAL HB H 1 2.3 . . . . . . . . . . . 4470 1 165 . 1 1 18 18 VAL CB C 13 32 . . . . . . . . . . . 4470 1 166 . 1 1 18 18 VAL HG11 H 1 0.84 . . . . . . . . . . . 4470 1 167 . 1 1 18 18 VAL HG12 H 1 0.84 . . . . . . . . . . . 4470 1 168 . 1 1 18 18 VAL HG13 H 1 0.84 . . . . . . . . . . . 4470 1 169 . 1 1 18 18 VAL HG21 H 1 0.19 . . . . . . . . . . . 4470 1 170 . 1 1 18 18 VAL HG22 H 1 0.19 . . . . . . . . . . . 4470 1 171 . 1 1 18 18 VAL HG23 H 1 0.19 . . . . . . . . . . . 4470 1 172 . 1 1 18 18 VAL CG1 C 13 24.7 . . . . . . . . . . . 4470 1 173 . 1 1 18 18 VAL CG2 C 13 22.3 . . . . . . . . . . . 4470 1 174 . 1 1 19 19 HIS H H 1 7.68 . . . . . . . . . . . 4470 1 175 . 1 1 19 19 HIS N N 15 115.32 . . . . . . . . . . . 4470 1 176 . 1 1 19 19 HIS HA H 1 4.12 . . . . . . . . . . . 4470 1 177 . 1 1 19 19 HIS CA C 13 60.4 . . . . . . . . . . . 4470 1 178 . 1 1 19 19 HIS HB2 H 1 3.10 . . . . . . . . . . . 4470 1 179 . 1 1 19 19 HIS HB3 H 1 2.97 . . . . . . . . . . . 4470 1 180 . 1 1 19 19 HIS CB C 13 31.2 . . . . . . . . . . . 4470 1 181 . 1 1 19 19 HIS HD2 H 1 7.03 . . . . . . . . . . . 4470 1 182 . 1 1 19 19 HIS HE1 H 1 7.94 . . . . . . . . . . . 4470 1 183 . 1 1 20 20 GLU H H 1 7.62 . . . . . . . . . . . 4470 1 184 . 1 1 20 20 GLU N N 15 117.4 . . . . . . . . . . . 4470 1 185 . 1 1 20 20 GLU HA H 1 3.75 . . . . . . . . . . . 4470 1 186 . 1 1 20 20 GLU CA C 13 59.4 . . . . . . . . . . . 4470 1 187 . 1 1 20 20 GLU HB2 H 1 2.27 . . . . . . . . . . . 4470 1 188 . 1 1 20 20 GLU HB3 H 1 1.96 . . . . . . . . . . . 4470 1 189 . 1 1 20 20 GLU CB C 13 30.2 . . . . . . . . . . . 4470 1 190 . 1 1 20 20 GLU HG2 H 1 2.3 . . . . . . . . . . . 4470 1 191 . 1 1 20 20 GLU CG C 13 37.8 . . . . . . . . . . . 4470 1 192 . 1 1 21 21 LEU H H 1 8.27 . . . . . . . . . . . 4470 1 193 . 1 1 21 21 LEU N N 15 121.38 . . . . . . . . . . . 4470 1 194 . 1 1 21 21 LEU HA H 1 3.9 . . . . . . . . . . . 4470 1 195 . 1 1 21 21 LEU CA C 13 58.3 . . . . . . . . . . . 4470 1 196 . 1 1 21 21 LEU HB2 H 1 1.76 . . . . . . . . . . . 4470 1 197 . 1 1 21 21 LEU HB3 H 1 1.31 . . . . . . . . . . . 4470 1 198 . 1 1 21 21 LEU CB C 13 42.2 . . . . . . . . . . . 4470 1 199 . 1 1 21 21 LEU HG H 1 1.22 . . . . . . . . . . . 4470 1 200 . 1 1 21 21 LEU CG C 13 27.2 . . . . . . . . . . . 4470 1 201 . 1 1 21 21 LEU HD21 H 1 0.7 . . . . . . . . . . . 4470 1 202 . 1 1 21 21 LEU HD22 H 1 0.7 . . . . . . . . . . . 4470 1 203 . 1 1 21 21 LEU HD23 H 1 0.7 . . . . . . . . . . . 4470 1 204 . 1 1 21 21 LEU CD1 C 13 23.7 . . . . . . . . . . . 4470 1 205 . 1 1 21 21 LEU CD2 C 13 26.8 . . . . . . . . . . . 4470 1 206 . 1 1 22 22 LEU H H 1 8.23 . . . . . . . . . . . 4470 1 207 . 1 1 22 22 LEU N N 15 116.21 . . . . . . . . . . . 4470 1 208 . 1 1 22 22 LEU HA H 1 3.57 . . . . . . . . . . . 4470 1 209 . 1 1 22 22 LEU CA C 13 58.3 . . . . . . . . . . . 4470 1 210 . 1 1 22 22 LEU HB2 H 1 1.72 . . . . . . . . . . . 4470 1 211 . 1 1 22 22 LEU HB3 H 1 1.3 . . . . . . . . . . . 4470 1 212 . 1 1 22 22 LEU CB C 13 40.5 . . . . . . . . . . . 4470 1 213 . 1 1 22 22 LEU HG H 1 1.58 . . . . . . . . . . . 4470 1 214 . 1 1 22 22 LEU CG C 13 26.8 . . . . . . . . . . . 4470 1 215 . 1 1 22 22 LEU HD21 H 1 0.23 . . . . . . . . . . . 4470 1 216 . 1 1 22 22 LEU HD22 H 1 0.23 . . . . . . . . . . . 4470 1 217 . 1 1 22 22 LEU HD23 H 1 0.23 . . . . . . . . . . . 4470 1 218 . 1 1 22 22 LEU CD1 C 13 22.5 . . . . . . . . . . . 4470 1 219 . 1 1 22 22 LEU CD2 C 13 26.9 . . . . . . . . . . . 4470 1 220 . 1 1 23 23 GLU H H 1 7.75 . . . . . . . . . . . 4470 1 221 . 1 1 23 23 GLU N N 15 117.6 . . . . . . . . . . . 4470 1 222 . 1 1 23 23 GLU HA H 1 3.9 . . . . . . . . . . . 4470 1 223 . 1 1 23 23 GLU CA C 13 59.6 . . . . . . . . . . . 4470 1 224 . 1 1 23 23 GLU HB2 H 1 1.93 . . . . . . . . . . . 4470 1 225 . 1 1 23 23 GLU CB C 13 29.8 . . . . . . . . . . . 4470 1 226 . 1 1 23 23 GLU HG2 H 1 2.04 . . . . . . . . . . . 4470 1 227 . 1 1 23 23 GLU HG3 H 1 1.94 . . . . . . . . . . . 4470 1 228 . 1 1 23 23 GLU CG C 13 36.7 . . . . . . . . . . . 4470 1 229 . 1 1 24 24 GLN H H 1 7.91 . . . . . . . . . . . 4470 1 230 . 1 1 24 24 GLN N N 15 119.77 . . . . . . . . . . . 4470 1 231 . 1 1 24 24 GLN HA H 1 3.99 . . . . . . . . . . . 4470 1 232 . 1 1 24 24 GLN CA C 13 58.7 . . . . . . . . . . . 4470 1 233 . 1 1 24 24 GLN HB2 H 1 2.15 . . . . . . . . . . . 4470 1 234 . 1 1 24 24 GLN CB C 13 28.6 . . . . . . . . . . . 4470 1 235 . 1 1 24 24 GLN HG2 H 1 2.37 . . . . . . . . . . . 4470 1 236 . 1 1 24 24 GLN CG C 13 34.2 . . . . . . . . . . . 4470 1 237 . 1 1 25 25 LEU H H 1 7.61 . . . . . . . . . . . 4470 1 238 . 1 1 25 25 LEU N N 15 116.66 . . . . . . . . . . . 4470 1 239 . 1 1 25 25 LEU HA H 1 4.12 . . . . . . . . . . . 4470 1 240 . 1 1 25 25 LEU CA C 13 54.8 . . . . . . . . . . . 4470 1 241 . 1 1 25 25 LEU HB2 H 1 1.28 . . . . . . . . . . . 4470 1 242 . 1 1 25 25 LEU CB C 13 42.8 . . . . . . . . . . . 4470 1 243 . 1 1 25 25 LEU HG H 1 1.45 . . . . . . . . . . . 4470 1 244 . 1 1 25 25 LEU CG C 13 26.3 . . . . . . . . . . . 4470 1 245 . 1 1 25 25 LEU CD1 C 13 22.1 . . . . . . . . . . . 4470 1 246 . 1 1 25 25 LEU CD2 C 13 24.9 . . . . . . . . . . . 4470 1 247 . 1 1 26 26 ASP H H 1 7.98 . . . . . . . . . . . 4470 1 248 . 1 1 26 26 ASP N N 15 119.66 . . . . . . . . . . . 4470 1 249 . 1 1 26 26 ASP HA H 1 4.29 . . . . . . . . . . . 4470 1 250 . 1 1 26 26 ASP CA C 13 55.2 . . . . . . . . . . . 4470 1 251 . 1 1 26 26 ASP HB2 H 1 3.01 . . . . . . . . . . . 4470 1 252 . 1 1 26 26 ASP HB3 H 1 2.36 . . . . . . . . . . . 4470 1 253 . 1 1 26 26 ASP CB C 13 39.9 . . . . . . . . . . . 4470 1 254 . 1 1 27 27 GLN H H 1 8.04 . . . . . . . . . . . 4470 1 255 . 1 1 27 27 GLN N N 15 116.44 . . . . . . . . . . . 4470 1 256 . 1 1 27 27 GLN HA H 1 4.35 . . . . . . . . . . . 4470 1 257 . 1 1 27 27 GLN CA C 13 54.8 . . . . . . . . . . . 4470 1 258 . 1 1 27 27 GLN HB2 H 1 1.62 . . . . . . . . . . . 4470 1 259 . 1 1 27 27 GLN CB C 13 29.1 . . . . . . . . . . . 4470 1 260 . 1 1 27 27 GLN HG2 H 1 1.98 . . . . . . . . . . . 4470 1 261 . 1 1 27 27 GLN HG3 H 1 2.11 . . . . . . . . . . . 4470 1 262 . 1 1 27 27 GLN CG C 13 33.4 . . . . . . . . . . . 4470 1 263 . 1 1 28 28 ARG H H 1 8.29 . . . . . . . . . . . 4470 1 264 . 1 1 28 28 ARG N N 15 121.45 . . . . . . . . . . . 4470 1 265 . 1 1 28 28 ARG HA H 1 4.32 . . . . . . . . . . . 4470 1 266 . 1 1 28 28 ARG CA C 13 56.1 . . . . . . . . . . . 4470 1 267 . 1 1 28 28 ARG HB2 H 1 1.9 . . . . . . . . . . . 4470 1 268 . 1 1 28 28 ARG HB3 H 1 1.65 . . . . . . . . . . . 4470 1 269 . 1 1 28 28 ARG CB C 13 30.7 . . . . . . . . . . . 4470 1 270 . 1 1 28 28 ARG HG2 H 1 1.54 . . . . . . . . . . . 4470 1 271 . 1 1 28 28 ARG CG C 13 27.6 . . . . . . . . . . . 4470 1 272 . 1 1 28 28 ARG CD C 13 43.7 . . . . . . . . . . . 4470 1 273 . 1 1 29 29 GLN H H 1 8.47 . . . . . . . . . . . 4470 1 274 . 1 1 29 29 GLN N N 15 120.33 . . . . . . . . . . . 4470 1 275 . 1 1 29 29 GLN HA H 1 4.22 . . . . . . . . . . . 4470 1 276 . 1 1 29 29 GLN CA C 13 57.1 . . . . . . . . . . . 4470 1 277 . 1 1 29 29 GLN HB2 H 1 2.19 . . . . . . . . . . . 4470 1 278 . 1 1 29 29 GLN HB3 H 1 2 . . . . . . . . . . . 4470 1 279 . 1 1 29 29 GLN CB C 13 29.1 . . . . . . . . . . . 4470 1 280 . 1 1 29 29 GLN HG2 H 1 2.42 . . . . . . . . . . . 4470 1 281 . 1 1 29 29 GLN HG3 H 1 2.32 . . . . . . . . . . . 4470 1 282 . 1 1 29 29 GLN CG C 13 34.2 . . . . . . . . . . . 4470 1 283 . 1 1 30 30 ALA H H 1 8.39 . . . . . . . . . . . 4470 1 284 . 1 1 30 30 ALA N N 15 124.94 . . . . . . . . . . . 4470 1 285 . 1 1 30 30 ALA HA H 1 4.22 . . . . . . . . . . . 4470 1 286 . 1 1 30 30 ALA CA C 13 53.7 . . . . . . . . . . . 4470 1 287 . 1 1 30 30 ALA HB1 H 1 1.37 . . . . . . . . . . . 4470 1 288 . 1 1 30 30 ALA HB2 H 1 1.37 . . . . . . . . . . . 4470 1 289 . 1 1 30 30 ALA HB3 H 1 1.37 . . . . . . . . . . . 4470 1 290 . 1 1 30 30 ALA CB C 13 19.1 . . . . . . . . . . . 4470 1 291 . 1 1 31 31 GLY H H 1 8.71 . . . . . . . . . . . 4470 1 292 . 1 1 31 31 GLY N N 15 108.35 . . . . . . . . . . . 4470 1 293 . 1 1 31 31 GLY HA2 H 1 3.91 . . . . . . . . . . . 4470 1 294 . 1 1 31 31 GLY CA C 13 46.1 . . . . . . . . . . . 4470 1 295 . 1 1 32 32 ALA H H 1 7.56 . . . . . . . . . . . 4470 1 296 . 1 1 32 32 ALA N N 15 121.52 . . . . . . . . . . . 4470 1 297 . 1 1 32 32 ALA HA H 1 4.73 . . . . . . . . . . . 4470 1 298 . 1 1 32 32 ALA CA C 13 52.3 . . . . . . . . . . . 4470 1 299 . 1 1 32 32 ALA HB1 H 1 1.41 . . . . . . . . . . . 4470 1 300 . 1 1 32 32 ALA HB2 H 1 1.41 . . . . . . . . . . . 4470 1 301 . 1 1 32 32 ALA HB3 H 1 1.41 . . . . . . . . . . . 4470 1 302 . 1 1 32 32 ALA CB C 13 21.3 . . . . . . . . . . . 4470 1 303 . 1 1 33 33 ALA H H 1 8.5 . . . . . . . . . . . 4470 1 304 . 1 1 33 33 ALA N N 15 122.37 . . . . . . . . . . . 4470 1 305 . 1 1 33 33 ALA HA H 1 4.73 . . . . . . . . . . . 4470 1 306 . 1 1 33 33 ALA CA C 13 51.1 . . . . . . . . . . . 4470 1 307 . 1 1 33 33 ALA HB1 H 1 0.96 . . . . . . . . . . . 4470 1 308 . 1 1 33 33 ALA HB2 H 1 0.96 . . . . . . . . . . . 4470 1 309 . 1 1 33 33 ALA HB3 H 1 0.96 . . . . . . . . . . . 4470 1 310 . 1 1 33 33 ALA CB C 13 22.9 . . . . . . . . . . . 4470 1 311 . 1 1 34 34 LEU H H 1 8.91 . . . . . . . . . . . 4470 1 312 . 1 1 34 34 LEU N N 15 121.05 . . . . . . . . . . . 4470 1 313 . 1 1 34 34 LEU HA H 1 5.13 . . . . . . . . . . . 4470 1 314 . 1 1 34 34 LEU CA C 13 53.9 . . . . . . . . . . . 4470 1 315 . 1 1 34 34 LEU HB2 H 1 1.56 . . . . . . . . . . . 4470 1 316 . 1 1 34 34 LEU HB3 H 1 1.15 . . . . . . . . . . . 4470 1 317 . 1 1 34 34 LEU CB C 13 47.5 . . . . . . . . . . . 4470 1 318 . 1 1 34 34 LEU HG H 1 1.28 . . . . . . . . . . . 4470 1 319 . 1 1 34 34 LEU HD21 H 1 0.11 . . . . . . . . . . . 4470 1 320 . 1 1 34 34 LEU HD22 H 1 0.11 . . . . . . . . . . . 4470 1 321 . 1 1 34 34 LEU HD23 H 1 0.11 . . . . . . . . . . . 4470 1 322 . 1 1 34 34 LEU CD1 C 13 27.0 . . . . . . . . . . . 4470 1 323 . 1 1 34 34 LEU CD2 C 13 26.9 . . . . . . . . . . . 4470 1 324 . 1 1 35 35 ALA H H 1 9.11 . . . . . . . . . . . 4470 1 325 . 1 1 35 35 ALA N N 15 125.19 . . . . . . . . . . . 4470 1 326 . 1 1 35 35 ALA HA H 1 5.27 . . . . . . . . . . . 4470 1 327 . 1 1 35 35 ALA CA C 13 49.9 . . . . . . . . . . . 4470 1 328 . 1 1 35 35 ALA HB1 H 1 1.07 . . . . . . . . . . . 4470 1 329 . 1 1 35 35 ALA HB2 H 1 1.07 . . . . . . . . . . . 4470 1 330 . 1 1 35 35 ALA HB3 H 1 1.07 . . . . . . . . . . . 4470 1 331 . 1 1 35 35 ALA CB C 13 23 . . . . . . . . . . . 4470 1 332 . 1 1 36 36 ILE H H 1 8.72 . . . . . . . . . . . 4470 1 333 . 1 1 36 36 ILE N N 15 118.68 . . . . . . . . . . . 4470 1 334 . 1 1 36 36 ILE HA H 1 4.6 . . . . . . . . . . . 4470 1 335 . 1 1 36 36 ILE CA C 13 61 . . . . . . . . . . . 4470 1 336 . 1 1 36 36 ILE HB H 1 1.41 . . . . . . . . . . . 4470 1 337 . 1 1 36 36 ILE CB C 13 39.5 . . . . . . . . . . . 4470 1 338 . 1 1 36 36 ILE HG12 H 1 1.32 . . . . . . . . . . . 4470 1 339 . 1 1 36 36 ILE HG13 H 1 0.73 . . . . . . . . . . . 4470 1 340 . 1 1 36 36 ILE CD1 C 13 13.8 . . . . . . . . . . . 4470 1 341 . 1 1 37 37 ASN H H 1 9.9 . . . . . . . . . . . 4470 1 342 . 1 1 37 37 ASN N N 15 129.64 . . . . . . . . . . . 4470 1 343 . 1 1 37 37 ASN HA H 1 4.43 . . . . . . . . . . . 4470 1 344 . 1 1 37 37 ASN CA C 13 54.9 . . . . . . . . . . . 4470 1 345 . 1 1 37 37 ASN HB2 H 1 3.04 . . . . . . . . . . . 4470 1 346 . 1 1 37 37 ASN HB3 H 1 2.88 . . . . . . . . . . . 4470 1 347 . 1 1 37 37 ASN CB C 13 36.8 . . . . . . . . . . . 4470 1 348 . 1 1 38 38 GLN H H 1 9.2 . . . . . . . . . . . 4470 1 349 . 1 1 38 38 GLN N N 15 106.22 . . . . . . . . . . . 4470 1 350 . 1 1 38 38 GLN HA H 1 3.46 . . . . . . . . . . . 4470 1 351 . 1 1 38 38 GLN CA C 13 58.5 . . . . . . . . . . . 4470 1 352 . 1 1 38 38 GLN HB2 H 1 2.54 . . . . . . . . . . . 4470 1 353 . 1 1 38 38 GLN HB3 H 1 2.42 . . . . . . . . . . . 4470 1 354 . 1 1 38 38 GLN CB C 13 27.2 . . . . . . . . . . . 4470 1 355 . 1 1 38 38 GLN HG2 H 1 2.28 . . . . . . . . . . . 4470 1 356 . 1 1 38 38 GLN HG3 H 1 2.19 . . . . . . . . . . . 4470 1 357 . 1 1 39 39 GLN H H 1 7.79 . . . . . . . . . . . 4470 1 358 . 1 1 39 39 GLN N N 15 119.2 . . . . . . . . . . . 4470 1 359 . 1 1 39 39 GLN HA H 1 4.96 . . . . . . . . . . . 4470 1 360 . 1 1 39 39 GLN CA C 13 54.3 . . . . . . . . . . . 4470 1 361 . 1 1 39 39 GLN HB2 H 1 2.12 . . . . . . . . . . . 4470 1 362 . 1 1 39 39 GLN HB3 H 1 2.02 . . . . . . . . . . . 4470 1 363 . 1 1 39 39 GLN CB C 13 30.8 . . . . . . . . . . . 4470 1 364 . 1 1 39 39 GLN HG2 H 1 2.39 . . . . . . . . . . . 4470 1 365 . 1 1 40 40 ILE H H 1 8.74 . . . . . . . . . . . 4470 1 366 . 1 1 40 40 ILE N N 15 125.37 . . . . . . . . . . . 4470 1 367 . 1 1 40 40 ILE HA H 1 4.36 . . . . . . . . . . . 4470 1 368 . 1 1 40 40 ILE CA C 13 60.7 . . . . . . . . . . . 4470 1 369 . 1 1 40 40 ILE HB H 1 1.87 . . . . . . . . . . . 4470 1 370 . 1 1 40 40 ILE CB C 13 37 . . . . . . . . . . . 4470 1 371 . 1 1 40 40 ILE HG12 H 1 1.27 . . . . . . . . . . . 4470 1 372 . 1 1 40 40 ILE HG21 H 1 1.38 . . . . . . . . . . . 4470 1 373 . 1 1 40 40 ILE HG22 H 1 1.38 . . . . . . . . . . . 4470 1 374 . 1 1 40 40 ILE HG23 H 1 1.38 . . . . . . . . . . . 4470 1 375 . 1 1 40 40 ILE HG13 H 1 0.86 . . . . . . . . . . . 4470 1 376 . 1 1 40 40 ILE CD1 C 13 10.9 . . . . . . . . . . . 4470 1 377 . 1 1 41 41 VAL H H 1 8.74 . . . . . . . . . . . 4470 1 378 . 1 1 41 41 VAL N N 15 129.73 . . . . . . . . . . . 4470 1 379 . 1 1 41 41 VAL HA H 1 4.62 . . . . . . . . . . . 4470 1 380 . 1 1 41 41 VAL CA C 13 59.3 . . . . . . . . . . . 4470 1 381 . 1 1 41 41 VAL HB H 1 1.92 . . . . . . . . . . . 4470 1 382 . 1 1 41 41 VAL CB C 13 33.5 . . . . . . . . . . . 4470 1 383 . 1 1 41 41 VAL HG11 H 1 0.85 . . . . . . . . . . . 4470 1 384 . 1 1 41 41 VAL HG12 H 1 0.85 . . . . . . . . . . . 4470 1 385 . 1 1 41 41 VAL HG13 H 1 0.85 . . . . . . . . . . . 4470 1 386 . 1 1 41 41 VAL HG21 H 1 0.68 . . . . . . . . . . . 4470 1 387 . 1 1 41 41 VAL HG22 H 1 0.68 . . . . . . . . . . . 4470 1 388 . 1 1 41 41 VAL HG23 H 1 0.68 . . . . . . . . . . . 4470 1 389 . 1 1 42 42 PRO HA H 1 4.36 . . . . . . . . . . . 4470 1 390 . 1 1 42 42 PRO CA C 13 63.5 . . . . . . . . . . . 4470 1 391 . 1 1 42 42 PRO HB2 H 1 2.41 . . . . . . . . . . . 4470 1 392 . 1 1 42 42 PRO HB3 H 1 1.9 . . . . . . . . . . . 4470 1 393 . 1 1 42 42 PRO CB C 13 33.3 . . . . . . . . . . . 4470 1 394 . 1 1 42 42 PRO HG2 H 1 2 . . . . . . . . . . . 4470 1 395 . 1 1 42 42 PRO HD2 H 1 3.69 . . . . . . . . . . . 4470 1 396 . 1 1 42 42 PRO CD C 13 52.1 . . . . . . . . . . . 4470 1 397 . 1 1 43 43 ARG H H 1 8.33 . . . . . . . . . . . 4470 1 398 . 1 1 43 43 ARG N N 15 122.78 . . . . . . . . . . . 4470 1 399 . 1 1 43 43 ARG HA H 1 1.34 . . . . . . . . . . . 4470 1 400 . 1 1 43 43 ARG CA C 13 58.1 . . . . . . . . . . . 4470 1 401 . 1 1 43 43 ARG HB2 H 1 0.99 . . . . . . . . . . . 4470 1 402 . 1 1 43 43 ARG HB3 H 1 1.03 . . . . . . . . . . . 4470 1 403 . 1 1 43 43 ARG CB C 13 29.8 . . . . . . . . . . . 4470 1 404 . 1 1 43 43 ARG HG2 H 1 0.48 . . . . . . . . . . . 4470 1 405 . 1 1 43 43 ARG HG3 H 1 0.77 . . . . . . . . . . . 4470 1 406 . 1 1 43 43 ARG HD2 H 1 2.67 . . . . . . . . . . . 4470 1 407 . 1 1 43 43 ARG CD C 13 43.5 . . . . . . . . . . . 4470 1 408 . 1 1 44 44 GLU H H 1 9.24 . . . . . . . . . . . 4470 1 409 . 1 1 44 44 GLU N N 15 117.79 . . . . . . . . . . . 4470 1 410 . 1 1 44 44 GLU HA H 1 3.98 . . . . . . . . . . . 4470 1 411 . 1 1 44 44 GLU CA C 13 59.4 . . . . . . . . . . . 4470 1 412 . 1 1 44 44 GLU HB2 H 1 1.98 . . . . . . . . . . . 4470 1 413 . 1 1 44 44 GLU CB C 13 28.6 . . . . . . . . . . . 4470 1 414 . 1 1 44 44 GLU HG2 H 1 2.24 . . . . . . . . . . . 4470 1 415 . 1 1 45 45 GLN H H 1 8.14 . . . . . . . . . . . 4470 1 416 . 1 1 45 45 GLN N N 15 114.9 . . . . . . . . . . . 4470 1 417 . 1 1 45 45 GLN HA H 1 4.6 . . . . . . . . . . . 4470 1 418 . 1 1 45 45 GLN CA C 13 55.8 . . . . . . . . . . . 4470 1 419 . 1 1 45 45 GLN HB2 H 1 2.58 . . . . . . . . . . . 4470 1 420 . 1 1 45 45 GLN HB3 H 1 2.04 . . . . . . . . . . . 4470 1 421 . 1 1 45 45 GLN CB C 13 30.1 . . . . . . . . . . . 4470 1 422 . 1 1 45 45 GLN HG2 H 1 2.35 . . . . . . . . . . . 4470 1 423 . 1 1 45 45 GLN HG3 H 1 2.44 . . . . . . . . . . . 4470 1 424 . 1 1 46 46 TRP H H 1 8.02 . . . . . . . . . . . 4470 1 425 . 1 1 46 46 TRP N N 15 121.86 . . . . . . . . . . . 4470 1 426 . 1 1 46 46 TRP HA H 1 4.43 . . . . . . . . . . . 4470 1 427 . 1 1 46 46 TRP CA C 13 60 . . . . . . . . . . . 4470 1 428 . 1 1 46 46 TRP HB2 H 1 3.4 . . . . . . . . . . . 4470 1 429 . 1 1 46 46 TRP HB3 H 1 3.03 . . . . . . . . . . . 4470 1 430 . 1 1 46 46 TRP CB C 13 28.9 . . . . . . . . . . . 4470 1 431 . 1 1 46 46 TRP HD1 H 1 6.56 . . . . . . . . . . . 4470 1 432 . 1 1 46 46 TRP HE1 H 1 9.46 . . . . . . . . . . . 4470 1 433 . 1 1 46 46 TRP HE3 H 1 7.49 . . . . . . . . . . . 4470 1 434 . 1 1 46 46 TRP HZ2 H 1 7.35 . . . . . . . . . . . 4470 1 435 . 1 1 46 46 TRP HZ3 H 1 6.96 . . . . . . . . . . . 4470 1 436 . 1 1 46 46 TRP HH2 H 1 6.89 . . . . . . . . . . . 4470 1 437 . 1 1 47 47 ALA H H 1 8.59 . . . . . . . . . . . 4470 1 438 . 1 1 47 47 ALA N N 15 117.3 . . . . . . . . . . . 4470 1 439 . 1 1 47 47 ALA HA H 1 4.38 . . . . . . . . . . . 4470 1 440 . 1 1 47 47 ALA CA C 13 53.7 . . . . . . . . . . . 4470 1 441 . 1 1 47 47 ALA HB1 H 1 1.34 . . . . . . . . . . . 4470 1 442 . 1 1 47 47 ALA HB2 H 1 1.34 . . . . . . . . . . . 4470 1 443 . 1 1 47 47 ALA HB3 H 1 1.34 . . . . . . . . . . . 4470 1 444 . 1 1 47 47 ALA CB C 13 18.4 . . . . . . . . . . . 4470 1 445 . 1 1 48 48 GLN H H 1 7.52 . . . . . . . . . . . 4470 1 446 . 1 1 48 48 GLN N N 15 112.68 . . . . . . . . . . . 4470 1 447 . 1 1 48 48 GLN HA H 1 4.63 . . . . . . . . . . . 4470 1 448 . 1 1 48 48 GLN CA C 13 55.5 . . . . . . . . . . . 4470 1 449 . 1 1 48 48 GLN HB2 H 1 2.04 . . . . . . . . . . . 4470 1 450 . 1 1 48 48 GLN CB C 13 31.3 . . . . . . . . . . . 4470 1 451 . 1 1 48 48 GLN HG2 H 1 2.33 . . . . . . . . . . . 4470 1 452 . 1 1 48 48 GLN HG3 H 1 2.24 . . . . . . . . . . . 4470 1 453 . 1 1 48 48 GLN CG C 13 34.3 . . . . . . . . . . . 4470 1 454 . 1 1 49 49 HIS H H 1 7.7 . . . . . . . . . . . 4470 1 455 . 1 1 49 49 HIS N N 15 120.71 . . . . . . . . . . . 4470 1 456 . 1 1 49 49 HIS HA H 1 4.36 . . . . . . . . . . . 4470 1 457 . 1 1 49 49 HIS CA C 13 57.3 . . . . . . . . . . . 4470 1 458 . 1 1 49 49 HIS HB2 H 1 3.12 . . . . . . . . . . . 4470 1 459 . 1 1 49 49 HIS CB C 13 30.8 . . . . . . . . . . . 4470 1 460 . 1 1 49 49 HIS HD2 H 1 6.43 . . . . . . . . . . . 4470 1 461 . 1 1 49 49 HIS HE1 H 1 8.19 . . . . . . . . . . . 4470 1 462 . 1 1 50 50 ILE H H 1 8.23 . . . . . . . . . . . 4470 1 463 . 1 1 50 50 ILE N N 15 129.59 . . . . . . . . . . . 4470 1 464 . 1 1 50 50 ILE HA H 1 4.14 . . . . . . . . . . . 4470 1 465 . 1 1 50 50 ILE CA C 13 60.7 . . . . . . . . . . . 4470 1 466 . 1 1 50 50 ILE HB H 1 1.61 . . . . . . . . . . . 4470 1 467 . 1 1 50 50 ILE CB C 13 38.1 . . . . . . . . . . . 4470 1 468 . 1 1 50 50 ILE HG12 H 1 1.44 . . . . . . . . . . . 4470 1 469 . 1 1 50 50 ILE HG13 H 1 1.11 . . . . . . . . . . . 4470 1 470 . 1 1 50 50 ILE HD11 H 1 0.7 . . . . . . . . . . . 4470 1 471 . 1 1 50 50 ILE HD12 H 1 0.7 . . . . . . . . . . . 4470 1 472 . 1 1 50 50 ILE HD13 H 1 0.7 . . . . . . . . . . . 4470 1 473 . 1 1 50 50 ILE CG1 C 13 27.8 . . . . . . . . . . . 4470 1 474 . 1 1 50 50 ILE CG2 C 13 17.4 . . . . . . . . . . . 4470 1 475 . 1 1 50 50 ILE CD1 C 13 11.9 . . . . . . . . . . . 4470 1 476 . 1 1 51 51 VAL H H 1 8.63 . . . . . . . . . . . 4470 1 477 . 1 1 51 51 VAL N N 15 129.88 . . . . . . . . . . . 4470 1 478 . 1 1 51 51 VAL HA H 1 3.77 . . . . . . . . . . . 4470 1 479 . 1 1 51 51 VAL CA C 13 64.2 . . . . . . . . . . . 4470 1 480 . 1 1 51 51 VAL HB H 1 1.95 . . . . . . . . . . . 4470 1 481 . 1 1 51 51 VAL CB C 13 32.1 . . . . . . . . . . . 4470 1 482 . 1 1 51 51 VAL HG11 H 1 0.81 . . . . . . . . . . . 4470 1 483 . 1 1 51 51 VAL HG12 H 1 0.81 . . . . . . . . . . . 4470 1 484 . 1 1 51 51 VAL HG13 H 1 0.81 . . . . . . . . . . . 4470 1 485 . 1 1 51 51 VAL HG21 H 1 0.98 . . . . . . . . . . . 4470 1 486 . 1 1 51 51 VAL HG22 H 1 0.98 . . . . . . . . . . . 4470 1 487 . 1 1 51 51 VAL HG23 H 1 0.98 . . . . . . . . . . . 4470 1 488 . 1 1 51 51 VAL CG1 C 13 22.8 . . . . . . . . . . . 4470 1 489 . 1 1 51 51 VAL CG2 C 13 23.4 . . . . . . . . . . . 4470 1 490 . 1 1 52 52 GLN H H 1 8.99 . . . . . . . . . . . 4470 1 491 . 1 1 52 52 GLN N N 15 126.77 . . . . . . . . . . . 4470 1 492 . 1 1 52 52 GLN HA H 1 4.46 . . . . . . . . . . . 4470 1 493 . 1 1 52 52 GLN CA C 13 54.2 . . . . . . . . . . . 4470 1 494 . 1 1 52 52 GLN HB2 H 1 2.07 . . . . . . . . . . . 4470 1 495 . 1 1 52 52 GLN HB3 H 1 1.96 . . . . . . . . . . . 4470 1 496 . 1 1 52 52 GLN CB C 13 31.3 . . . . . . . . . . . 4470 1 497 . 1 1 52 52 GLN HG2 H 1 2.41 . . . . . . . . . . . 4470 1 498 . 1 1 52 52 GLN HG3 H 1 2.29 . . . . . . . . . . . 4470 1 499 . 1 1 52 52 GLN CG C 13 33.8 . . . . . . . . . . . 4470 1 500 . 1 1 53 53 ASP H H 1 8.28 . . . . . . . . . . . 4470 1 501 . 1 1 53 53 ASP N N 15 119.5 . . . . . . . . . . . 4470 1 502 . 1 1 53 53 ASP HA H 1 4.22 . . . . . . . . . . . 4470 1 503 . 1 1 53 53 ASP CA C 13 56.6 . . . . . . . . . . . 4470 1 504 . 1 1 53 53 ASP HB2 H 1 2.63 . . . . . . . . . . . 4470 1 505 . 1 1 53 53 ASP CB C 13 42 . . . . . . . . . . . 4470 1 506 . 1 1 54 54 GLY H H 1 9.21 . . . . . . . . . . . 4470 1 507 . 1 1 54 54 GLY N N 15 115.19 . . . . . . . . . . . 4470 1 508 . 1 1 54 54 GLY HA2 H 1 3.67 . . . . . . . . . . . 4470 1 509 . 1 1 54 54 GLY HA3 H 1 4.25 . . . . . . . . . . . 4470 1 510 . 1 1 54 54 GLY CA C 13 45.5 . . . . . . . . . . . 4470 1 511 . 1 1 55 55 ASP H H 1 8.28 . . . . . . . . . . . 4470 1 512 . 1 1 55 55 ASP N N 15 122.26 . . . . . . . . . . . 4470 1 513 . 1 1 55 55 ASP HA H 1 4.68 . . . . . . . . . . . 4470 1 514 . 1 1 55 55 ASP CA C 13 56.5 . . . . . . . . . . . 4470 1 515 . 1 1 55 55 ASP HB2 H 1 2.87 . . . . . . . . . . . 4470 1 516 . 1 1 55 55 ASP HB3 H 1 2.24 . . . . . . . . . . . 4470 1 517 . 1 1 55 55 ASP CB C 13 42.1 . . . . . . . . . . . 4470 1 518 . 1 1 56 56 GLN H H 1 8.27 . . . . . . . . . . . 4470 1 519 . 1 1 56 56 GLN N N 15 116.88 . . . . . . . . . . . 4470 1 520 . 1 1 56 56 GLN HA H 1 4.88 . . . . . . . . . . . 4470 1 521 . 1 1 56 56 GLN CA C 13 54.7 . . . . . . . . . . . 4470 1 522 . 1 1 56 56 GLN HB2 H 1 1.97 . . . . . . . . . . . 4470 1 523 . 1 1 56 56 GLN HB3 H 1 2.08 . . . . . . . . . . . 4470 1 524 . 1 1 56 56 GLN CB C 13 29.1 . . . . . . . . . . . 4470 1 525 . 1 1 56 56 GLN HG2 H 1 2.6 . . . . . . . . . . . 4470 1 526 . 1 1 56 56 GLN HG3 H 1 2.16 . . . . . . . . . . . 4470 1 527 . 1 1 56 56 GLN CG C 13 34 . . . . . . . . . . . 4470 1 528 . 1 1 57 57 ILE H H 1 9.43 . . . . . . . . . . . 4470 1 529 . 1 1 57 57 ILE N N 15 127.14 . . . . . . . . . . . 4470 1 530 . 1 1 57 57 ILE HA H 1 4.84 . . . . . . . . . . . 4470 1 531 . 1 1 57 57 ILE CA C 13 61.5 . . . . . . . . . . . 4470 1 532 . 1 1 57 57 ILE HB H 1 1.83 . . . . . . . . . . . 4470 1 533 . 1 1 57 57 ILE CB C 13 40.1 . . . . . . . . . . . 4470 1 534 . 1 1 57 57 ILE HG12 H 1 1.58 . . . . . . . . . . . 4470 1 535 . 1 1 57 57 ILE HG21 H 1 0.96 . . . . . . . . . . . 4470 1 536 . 1 1 57 57 ILE HG22 H 1 0.96 . . . . . . . . . . . 4470 1 537 . 1 1 57 57 ILE HG23 H 1 0.96 . . . . . . . . . . . 4470 1 538 . 1 1 57 57 ILE HG13 H 1 0.5 . . . . . . . . . . . 4470 1 539 . 1 1 57 57 ILE CG1 C 13 29.0 . . . . . . . . . . . 4470 1 540 . 1 1 57 57 ILE CG2 C 13 18.3 . . . . . . . . . . . 4470 1 541 . 1 1 57 57 ILE CD1 C 13 14.8 . . . . . . . . . . . 4470 1 542 . 1 1 58 58 LEU H H 1 8.99 . . . . . . . . . . . 4470 1 543 . 1 1 58 58 LEU N N 15 130.7 . . . . . . . . . . . 4470 1 544 . 1 1 58 58 LEU HA H 1 4.72 . . . . . . . . . . . 4470 1 545 . 1 1 58 58 LEU CA C 13 53.3 . . . . . . . . . . . 4470 1 546 . 1 1 58 58 LEU HB2 H 1 1.24 . . . . . . . . . . . 4470 1 547 . 1 1 58 58 LEU CB C 13 45.7 . . . . . . . . . . . 4470 1 548 . 1 1 58 58 LEU HG H 1 0.81 . . . . . . . . . . . 4470 1 549 . 1 1 58 58 LEU HD11 H 1 0.96 . . . . . . . . . . . 4470 1 550 . 1 1 58 58 LEU HD12 H 1 0.96 . . . . . . . . . . . 4470 1 551 . 1 1 58 58 LEU HD13 H 1 0.96 . . . . . . . . . . . 4470 1 552 . 1 1 58 58 LEU CG C 13 25.1 . . . . . . . . . . . 4470 1 553 . 1 1 58 58 LEU HD21 H 1 0.81 . . . . . . . . . . . 4470 1 554 . 1 1 58 58 LEU HD22 H 1 0.81 . . . . . . . . . . . 4470 1 555 . 1 1 58 58 LEU HD23 H 1 0.81 . . . . . . . . . . . 4470 1 556 . 1 1 59 59 LEU HA H 1 4.82 . . . . . . . . . . . 4470 1 557 . 1 1 59 59 LEU CA C 13 54.1 . . . . . . . . . . . 4470 1 558 . 1 1 59 59 LEU HB2 H 1 1.56 . . . . . . . . . . . 4470 1 559 . 1 1 59 59 LEU HB3 H 1 0.94 . . . . . . . . . . . 4470 1 560 . 1 1 59 59 LEU CB C 13 45.6 . . . . . . . . . . . 4470 1 561 . 1 1 59 59 LEU HG H 1 1.38 . . . . . . . . . . . 4470 1 562 . 1 1 59 59 LEU CG C 13 28.1 . . . . . . . . . . . 4470 1 563 . 1 1 59 59 LEU HD21 H 1 0.77 . . . . . . . . . . . 4470 1 564 . 1 1 59 59 LEU HD22 H 1 0.77 . . . . . . . . . . . 4470 1 565 . 1 1 59 59 LEU HD23 H 1 0.77 . . . . . . . . . . . 4470 1 566 . 1 1 59 59 LEU CD1 C 13 26.7 . . . . . . . . . . . 4470 1 567 . 1 1 59 59 LEU CD2 C 13 25.1 . . . . . . . . . . . 4470 1 568 . 1 1 60 60 PHE H H 1 8.78 . . . . . . . . . . . 4470 1 569 . 1 1 60 60 PHE N N 15 123.63 . . . . . . . . . . . 4470 1 570 . 1 1 60 60 PHE HA H 1 5.04 . . . . . . . . . . . 4470 1 571 . 1 1 60 60 PHE CA C 13 55.5 . . . . . . . . . . . 4470 1 572 . 1 1 60 60 PHE HB2 H 1 2.93 . . . . . . . . . . . 4470 1 573 . 1 1 60 60 PHE CB C 13 42.8 . . . . . . . . . . . 4470 1 574 . 1 1 61 61 GLN H H 1 8.86 . . . . . . . . . . . 4470 1 575 . 1 1 61 61 GLN N N 15 118.1 . . . . . . . . . . . 4470 1 576 . 1 1 61 61 GLN HA H 1 4.59 . . . . . . . . . . . 4470 1 577 . 1 1 61 61 GLN CA C 13 55 . . . . . . . . . . . 4470 1 578 . 1 1 61 61 GLN HB2 H 1 2.4 . . . . . . . . . . . 4470 1 579 . 1 1 61 61 GLN CB C 13 34.5 . . . . . . . . . . . 4470 1 580 . 1 1 61 61 GLN HG2 H 1 2.04 . . . . . . . . . . . 4470 1 581 . 1 1 61 61 GLN CG C 13 30 . . . . . . . . . . . 4470 1 582 . 1 1 62 62 VAL H H 1 8.43 . . . . . . . . . . . 4470 1 583 . 1 1 62 62 VAL N N 15 121.87 . . . . . . . . . . . 4470 1 584 . 1 1 62 62 VAL HA H 1 4.25 . . . . . . . . . . . 4470 1 585 . 1 1 62 62 VAL CA C 13 63 . . . . . . . . . . . 4470 1 586 . 1 1 62 62 VAL HB H 1 2.02 . . . . . . . . . . . 4470 1 587 . 1 1 62 62 VAL CB C 13 33.2 . . . . . . . . . . . 4470 1 588 . 1 1 62 62 VAL HG11 H 1 0.89 . . . . . . . . . . . 4470 1 589 . 1 1 62 62 VAL HG12 H 1 0.89 . . . . . . . . . . . 4470 1 590 . 1 1 62 62 VAL HG13 H 1 0.89 . . . . . . . . . . . 4470 1 591 . 1 1 62 62 VAL HG21 H 1 0.9 . . . . . . . . . . . 4470 1 592 . 1 1 62 62 VAL HG22 H 1 0.9 . . . . . . . . . . . 4470 1 593 . 1 1 62 62 VAL HG23 H 1 0.9 . . . . . . . . . . . 4470 1 594 . 1 1 62 62 VAL CG1 C 13 21.5 . . . . . . . . . . . 4470 1 595 . 1 1 62 62 VAL CG2 C 13 18.6 . . . . . . . . . . . 4470 1 596 . 1 1 63 63 ILE H H 1 8.36 . . . . . . . . . . . 4470 1 597 . 1 1 63 63 ILE N N 15 124.82 . . . . . . . . . . . 4470 1 598 . 1 1 63 63 ILE HA H 1 4.12 . . . . . . . . . . . 4470 1 599 . 1 1 63 63 ILE CA C 13 61.4 . . . . . . . . . . . 4470 1 600 . 1 1 63 63 ILE HB H 1 1.74 . . . . . . . . . . . 4470 1 601 . 1 1 63 63 ILE CB C 13 38.9 . . . . . . . . . . . 4470 1 602 . 1 1 63 63 ILE HG12 H 1 1.44 . . . . . . . . . . . 4470 1 603 . 1 1 63 63 ILE HG21 H 1 1.11 . . . . . . . . . . . 4470 1 604 . 1 1 63 63 ILE HG22 H 1 1.11 . . . . . . . . . . . 4470 1 605 . 1 1 63 63 ILE HG23 H 1 1.11 . . . . . . . . . . . 4470 1 606 . 1 1 63 63 ILE HG13 H 1 0.84 . . . . . . . . . . . 4470 1 607 . 1 1 63 63 ILE CG1 C 13 27.8 . . . . . . . . . . . 4470 1 608 . 1 1 63 63 ILE CG2 C 13 17.8 . . . . . . . . . . . 4470 1 609 . 1 1 63 63 ILE CD1 C 13 13.3 . . . . . . . . . . . 4470 1 610 . 1 1 64 64 ALA H H 1 8.35 . . . . . . . . . . . 4470 1 611 . 1 1 64 64 ALA N N 15 128.42 . . . . . . . . . . . 4470 1 612 . 1 1 64 64 ALA HA H 1 4.34 . . . . . . . . . . . 4470 1 613 . 1 1 64 64 ALA CA C 13 52.7 . . . . . . . . . . . 4470 1 614 . 1 1 64 64 ALA HB1 H 1 1.36 . . . . . . . . . . . 4470 1 615 . 1 1 64 64 ALA HB2 H 1 1.36 . . . . . . . . . . . 4470 1 616 . 1 1 64 64 ALA HB3 H 1 1.36 . . . . . . . . . . . 4470 1 617 . 1 1 64 64 ALA CB C 13 19.9 . . . . . . . . . . . 4470 1 618 . 1 1 65 65 GLY H H 1 8.36 . . . . . . . . . . . 4470 1 619 . 1 1 65 65 GLY N N 15 108.79 . . . . . . . . . . . 4470 1 620 . 1 1 65 65 GLY HA2 H 1 3.93 . . . . . . . . . . . 4470 1 621 . 1 1 65 65 GLY CA C 13 45.6 . . . . . . . . . . . 4470 1 622 . 1 1 66 66 GLY H H 1 7.93 . . . . . . . . . . . 4470 1 623 . 1 1 66 66 GLY N N 15 114.69 . . . . . . . . . . . 4470 1 624 . 1 1 66 66 GLY HA2 H 1 3.71 . . . . . . . . . . . 4470 1 625 . 1 1 66 66 GLY CA C 13 45.5 . . . . . . . . . . . 4470 1 stop_ save_