data_16157 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16157 _Entry.Title ; alpha-amylase inhibitor Parvulustat (Z-2685) from Streptomyces parvulus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-03 _Entry.Accession_date 2009-02-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'High Resolution NMR solution structure of Parvulustat (Z-2685) from Streptomyces parvulus FH-1641' _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 Stephan Rehm . . . 16157 2 Sigeng Han . . . 16157 3 Ismail Hassani . . . 16157 4 Alma Sokocevic . . . 16157 5 Henry Jonker . R.A. . 16157 6 Joachim Engels . W. . 16157 7 Harald Schwalbe . . . 16157 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16157 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha-amylase inhibitor' . 16157 'Parvulustat (Z-2685)' . 16157 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16157 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 250 16157 '15N chemical shifts' 70 16157 '1H chemical shifts' 412 16157 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 2 . . 2010-06-02 2009-02-03 update BMRB 'edit assembly name' 16157 1 . . 2009-03-30 2009-02-03 original author 'original release' 16157 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KER 'BMRB Entry Tracking System' 16157 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16157 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cbic.200800547 _Citation.PubMed_ID 19067455 _Citation.Full_citation . _Citation.Title 'The High Resolution NMR Structure of Parvulustat (Z-2685) from Streptomyces parvulus FH-1641: Comparison with Tendamistat from Streptomyces tendae 4158' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _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 119 _Citation.Page_last 127 _Citation.Year 2009 _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 Stephan Rehm . . . 16157 1 2 Sigeng Han . . . 16157 1 3 Ismail Hassani . . . 16157 1 4 Alma Sokocevic . . . 16157 1 5 Hendrik Jonker . R.A. . 16157 1 6 Joachim Engels . W. . 16157 1 7 Harald Schwalbe . . . 16157 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16157 _Assembly.ID 1 _Assembly.Name Parvulustat _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Parvulustat 1 $Parvulustat A . yes native no no . . . 16157 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 9 . 9 CYS 4 4 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 16157 1 2 disulfide single . 43 . 43 CYS 9 9 SG . 1 . 1 CYS 70 70 SG . . . . . . . . . . 16157 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Parvulustat _Entity.Sf_category entity _Entity.Sf_framecode Parvulustat _Entity.Entry_ID 16157 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Parvulustat _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATGSPVAECVEYFQSWRYTD VHNGCADAVSVTVEYTHGQW APCRVIEPGGWATFAGYGTD GNYVTGLHTCDPATPSGV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8291.051 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KER . "Alpha-Amylase Inhibitor Parvulustat (Z-2685) From Streptomyces Parvulus" . . . . . 100.00 78 100.00 100.00 1.13e-48 . . . . 16157 1 2 no REF WP_046251552 . "alpha-amlyase [Streptomyces sp. MBT28]" . . . . . 100.00 106 97.44 98.72 1.41e-48 . . . . 16157 1 3 no REF WP_050990766 . "alpha-amlyase [Streptomyces sp. TOR3209]" . . . . . 100.00 106 100.00 100.00 4.52e-50 . . . . 16157 1 4 no REF WP_051850840 . "alpha-amlyase [Streptomyces sp. NRRL WC-3795]" . . . . . 100.00 106 98.72 98.72 4.20e-49 . . . . 16157 1 5 no REF WP_051890274 . "alpha-amlyase [Streptomyces sp. NRRL F-4835]" . . . . . 100.00 106 98.72 98.72 5.23e-49 . . . . 16157 1 6 no SP P07512 . "RecName: Full=Alpha-amylase inhibitor Z-2685" . . . . . 97.44 76 100.00 100.00 2.04e-47 . . . . 16157 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 . ALA . 16157 1 2 . THR . 16157 1 3 . GLY . 16157 1 4 . SER . 16157 1 5 . PRO . 16157 1 6 . VAL . 16157 1 7 . ALA . 16157 1 8 . GLU . 16157 1 9 . CYS . 16157 1 10 . VAL . 16157 1 11 . GLU . 16157 1 12 . TYR . 16157 1 13 . PHE . 16157 1 14 . GLN . 16157 1 15 . SER . 16157 1 16 . TRP . 16157 1 17 . ARG . 16157 1 18 . TYR . 16157 1 19 . THR . 16157 1 20 . ASP . 16157 1 21 . VAL . 16157 1 22 . HIS . 16157 1 23 . ASN . 16157 1 24 . GLY . 16157 1 25 . CYS . 16157 1 26 . ALA . 16157 1 27 . ASP . 16157 1 28 . ALA . 16157 1 29 . VAL . 16157 1 30 . SER . 16157 1 31 . VAL . 16157 1 32 . THR . 16157 1 33 . VAL . 16157 1 34 . GLU . 16157 1 35 . TYR . 16157 1 36 . THR . 16157 1 37 . HIS . 16157 1 38 . GLY . 16157 1 39 . GLN . 16157 1 40 . TRP . 16157 1 41 . ALA . 16157 1 42 . PRO . 16157 1 43 . CYS . 16157 1 44 . ARG . 16157 1 45 . VAL . 16157 1 46 . ILE . 16157 1 47 . GLU . 16157 1 48 . PRO . 16157 1 49 . GLY . 16157 1 50 . GLY . 16157 1 51 . TRP . 16157 1 52 . ALA . 16157 1 53 . THR . 16157 1 54 . PHE . 16157 1 55 . ALA . 16157 1 56 . GLY . 16157 1 57 . TYR . 16157 1 58 . GLY . 16157 1 59 . THR . 16157 1 60 . ASP . 16157 1 61 . GLY . 16157 1 62 . ASN . 16157 1 63 . TYR . 16157 1 64 . VAL . 16157 1 65 . THR . 16157 1 66 . GLY . 16157 1 67 . LEU . 16157 1 68 . HIS . 16157 1 69 . THR . 16157 1 70 . CYS . 16157 1 71 . ASP . 16157 1 72 . PRO . 16157 1 73 . ALA . 16157 1 74 . THR . 16157 1 75 . PRO . 16157 1 76 . SER . 16157 1 77 . GLY . 16157 1 78 . VAL . 16157 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 . ALA 1 1 16157 1 . THR 2 2 16157 1 . GLY 3 3 16157 1 . SER 4 4 16157 1 . PRO 5 5 16157 1 . VAL 6 6 16157 1 . ALA 7 7 16157 1 . GLU 8 8 16157 1 . CYS 9 9 16157 1 . VAL 10 10 16157 1 . GLU 11 11 16157 1 . TYR 12 12 16157 1 . PHE 13 13 16157 1 . GLN 14 14 16157 1 . SER 15 15 16157 1 . TRP 16 16 16157 1 . ARG 17 17 16157 1 . TYR 18 18 16157 1 . THR 19 19 16157 1 . ASP 20 20 16157 1 . VAL 21 21 16157 1 . HIS 22 22 16157 1 . ASN 23 23 16157 1 . GLY 24 24 16157 1 . CYS 25 25 16157 1 . ALA 26 26 16157 1 . ASP 27 27 16157 1 . ALA 28 28 16157 1 . VAL 29 29 16157 1 . SER 30 30 16157 1 . VAL 31 31 16157 1 . THR 32 32 16157 1 . VAL 33 33 16157 1 . GLU 34 34 16157 1 . TYR 35 35 16157 1 . THR 36 36 16157 1 . HIS 37 37 16157 1 . GLY 38 38 16157 1 . GLN 39 39 16157 1 . TRP 40 40 16157 1 . ALA 41 41 16157 1 . PRO 42 42 16157 1 . CYS 43 43 16157 1 . ARG 44 44 16157 1 . VAL 45 45 16157 1 . ILE 46 46 16157 1 . GLU 47 47 16157 1 . PRO 48 48 16157 1 . GLY 49 49 16157 1 . GLY 50 50 16157 1 . TRP 51 51 16157 1 . ALA 52 52 16157 1 . THR 53 53 16157 1 . PHE 54 54 16157 1 . ALA 55 55 16157 1 . GLY 56 56 16157 1 . TYR 57 57 16157 1 . GLY 58 58 16157 1 . THR 59 59 16157 1 . ASP 60 60 16157 1 . GLY 61 61 16157 1 . ASN 62 62 16157 1 . TYR 63 63 16157 1 . VAL 64 64 16157 1 . THR 65 65 16157 1 . GLY 66 66 16157 1 . LEU 67 67 16157 1 . HIS 68 68 16157 1 . THR 69 69 16157 1 . CYS 70 70 16157 1 . ASP 71 71 16157 1 . PRO 72 72 16157 1 . ALA 73 73 16157 1 . THR 74 74 16157 1 . PRO 75 75 16157 1 . SER 76 76 16157 1 . GLY 77 77 16157 1 . VAL 78 78 16157 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 16157 _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 $Parvulustat . 146923 organism . 'Streptomyces parvulus' 'Streptomyces parvulus' . . Bacteria . Streptomyces parvulus FH-1641 . . . . . . . . . . . . . . . . . . . . 16157 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 16157 _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 $Parvulustat . 'recombinant technology' 'Streptomyces lividans' . . . Streptomyces lividans TK24 . . . . . . . . . . . . . . . pAX5a . . . . . . 16157 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_CN _Sample.Sf_category sample _Sample.Sf_framecode sample_CN _Sample.Entry_ID 16157 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92.5% H2O/7.5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Parvulustat '[U-100% 13C; U-100% 15N]' . . 1 $Parvulustat . . 0.5 . . mM . . . . 16157 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 16157 1 3 'sodium chloride' 'natural abundance' . . . . . . 170 . . mM . . . . 16157 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16157 1 5 D2O 'natural abundance' . . . . . . 7.5 . . % . . . . 16157 1 6 H2O 'natural abundance' . . . . . . 92.5 . . % . . . . 16157 1 stop_ save_ save_sample_N _Sample.Sf_category sample _Sample.Sf_framecode sample_N _Sample.Entry_ID 16157 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92.5% H2O/7.5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Parvulustat '[U-100% 15N]' . . 1 $Parvulustat . . 0.5 . . mM . . . . 16157 2 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 16157 2 3 'sodium chloride' 'natural abundance' . . . . . . 170 . . mM . . . . 16157 2 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16157 2 5 D2O 'natural abundance' . . . . . . 7.5 . . % . . . . 16157 2 6 H2O 'natural abundance' . . . . . . 92.5 . . % . . . . 16157 2 stop_ save_ save_sample_CN_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_CN_D2O _Sample.Entry_ID 16157 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Parvulustat '[U-100% 13C; U-100% 15N]' . . 1 $Parvulustat . . 0.5 . . mM . . . . 16157 3 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 16157 3 3 'sodium chloride' 'natural abundance' . . . . . . 170 . . mM . . . . 16157 3 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16157 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16157 3 stop_ save_ save_sample_N_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_N_D2O _Sample.Entry_ID 16157 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Parvulustat '[U-100% 15N]' . . 1 $Parvulustat . . 0.5 . . mM . . . . 16157 4 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 16157 4 3 'sodium chloride' 'natural abundance' . . . . . . 170 . . mM . . . . 16157 4 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16157 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16157 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 16157 _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' 200 . mM 16157 1 pH 6.6 . pH 16157 1 pressure 1.0 . atm 16157 1 temperature 318 . K 16157 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16157 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16157 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16157 1 processing 16157 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16157 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16157 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16157 2 'data analysis' 16157 2 'peak picking' 16157 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16157 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16157 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16157 3 'peak picking' 16157 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16157 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16157 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16157 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16157 _Software.ID 5 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16157 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16157 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900 _NMR_spectrometer.Entry_ID 16157 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800 _NMR_spectrometer.Entry_ID 16157 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700 _NMR_spectrometer.Entry_ID 16157 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 16157 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16157 _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 1 900 Bruker Avance . 900 . . . 16157 1 2 800 Bruker Avance . 800 . . . 16157 1 3 700 Bruker Avance . 700 . . . 16157 1 4 600 Bruker Avance . 600 . . . 16157 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 16157 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_N isotropic . . 1 $sample_conditions . . . 1 $900 . . . . . . . . . . . . . . . . 16157 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_CN_D2O isotropic . . 1 $sample_conditions . . . 2 $800 . . . . . . . . . . . . . . . . 16157 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_N isotropic . . 1 $sample_conditions . . . 1 $900 . . . . . . . . . . . . . . . . 16157 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_N_D2O isotropic . . 1 $sample_conditions . . . 1 $900 . . . . . . . . . . . . . . . . 16157 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_N isotropic . . 1 $sample_conditions . . . 2 $800 . . . . . . . . . . . . . . . . 16157 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_CN_D2O isotropic . . 1 $sample_conditions . . . 2 $800 . . . . . . . . . . . . . . . . 16157 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_CN isotropic . . 1 $sample_conditions . . . 4 $600 . . . . . . . . . . . . . . . . 16157 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_CN isotropic . . 1 $sample_conditions . . . 4 $600 . . . . . . . . . . . . . . . . 16157 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_CN isotropic . . 1 $sample_conditions . . . 3 $700 . . . . . . . . . . . . . . . . 16157 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_CN isotropic . . 1 $sample_conditions . . . 4 $600 . . . . . . . . . . . . . . . . 16157 1 11 '3D HNHA' no . . . . . . . . . . 2 $sample_N isotropic . . 1 $sample_conditions . . . 4 $600 . . . . . . . . . . . . . . . . 16157 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_CN_D2O isotropic . . 1 $sample_conditions . . . 3 $700 . . . . . . . . . . . . . . . . 16157 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16157 _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 TSP protons . . . . ppm 0 . indirect 0.251449530 . . . . . . . . . 16157 1 H 1 TSP protons . . . . ppm 0 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 16157 1 N 15 TSP protons . . . . ppm 0 . indirect 0.101329118 . . . . . . . . . 16157 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16157 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16157 1 2 '2D 1H-13C HSQC' . . . 16157 1 3 '2D 1H-1H NOESY' . . . 16157 1 4 '2D 1H-1H NOESY' . . . 16157 1 5 '3D 1H-15N NOESY' . . . 16157 1 6 '3D 1H-13C NOESY' . . . 16157 1 7 '3D HNCO' . . . 16157 1 8 '3D HNCACB' . . . 16157 1 9 '3D HBHA(CO)NH' . . . 16157 1 10 '3D CBCA(CO)NH' . . . 16157 1 12 '3D HCCH-TOCSY' . . . 16157 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 16157 1 2 $XEASY . . 16157 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 ALA CA C 13 49.800 0.05 . 1 . . . . 1 ALA CA . 16157 1 2 . 1 1 1 1 ALA CB C 13 17.640 0.05 . 1 . . . . 1 ALA CB . 16157 1 3 . 1 1 1 1 ALA HA H 1 4.015 0.02 . 1 . . . . 5 ALA HA . 16157 1 4 . 1 1 1 1 ALA HB1 H 1 1.381 0.02 . 2 . . . . 5 ALA HB1 . 16157 1 5 . 1 1 1 1 ALA HB2 H 1 1.381 0.02 . 2 . . . . 5 ALA HB2 . 16157 1 6 . 1 1 1 1 ALA HB3 H 1 1.381 0.02 . 2 . . . . 5 ALA HB3 . 16157 1 7 . 1 1 2 2 THR H H 1 7.608 0.02 . 1 . . . . 6 THR H . 16157 1 8 . 1 1 2 2 THR C C 13 174.815 0.05 . 1 . . . . 2 THR C . 16157 1 9 . 1 1 2 2 THR CA C 13 56.801 0.05 . 1 . . . . 2 THR CA . 16157 1 10 . 1 1 2 2 THR CB C 13 68.857 0.05 . 1 . . . . 2 THR CB . 16157 1 11 . 1 1 2 2 THR N N 15 113.279 0.05 . 1 . . . . 6 THR N . 16157 1 12 . 1 1 5 5 PRO HA H 1 4.493 0.02 . 1 . . . . 5 PRO HA . 16157 1 13 . 1 1 5 5 PRO HB2 H 1 2.237 0.02 . 1 . . . . 5 PRO HB2 . 16157 1 14 . 1 1 5 5 PRO HB3 H 1 1.814 0.02 . 1 . . . . 5 PRO HB3 . 16157 1 15 . 1 1 5 5 PRO HD2 H 1 3.612 0.02 . 1 . . . . 5 PRO HD2 . 16157 1 16 . 1 1 5 5 PRO HD3 H 1 3.745 0.02 . 1 . . . . 5 PRO HD3 . 16157 1 17 . 1 1 5 5 PRO HG2 H 1 1.927 0.02 . 2 . . . . 5 PRO HG2 . 16157 1 18 . 1 1 5 5 PRO HG3 H 1 1.927 0.02 . 2 . . . . 5 PRO HG3 . 16157 1 19 . 1 1 5 5 PRO CA C 13 61.290 0.05 . 1 . . . . 5 PRO CA . 16157 1 20 . 1 1 5 5 PRO CB C 13 30.190 0.05 . 1 . . . . 5 PRO CB . 16157 1 21 . 1 1 5 5 PRO CD C 13 49.060 0.05 . 1 . . . . 5 PRO CD . 16157 1 22 . 1 1 5 5 PRO CG C 13 25.517 0.05 . 1 . . . . 5 PRO CG . 16157 1 23 . 1 1 6 6 VAL H H 1 7.794 0.02 . 1 . . . . 6 VAL H . 16157 1 24 . 1 1 6 6 VAL HA H 1 3.880 0.02 . 1 . . . . 6 VAL HA . 16157 1 25 . 1 1 6 6 VAL HB H 1 1.810 0.02 . 1 . . . . 6 VAL HB . 16157 1 26 . 1 1 6 6 VAL HG11 H 1 0.754 0.02 . 2 . . . . 6 VAL HG11 . 16157 1 27 . 1 1 6 6 VAL HG12 H 1 0.754 0.02 . 2 . . . . 6 VAL HG12 . 16157 1 28 . 1 1 6 6 VAL HG13 H 1 0.754 0.02 . 2 . . . . 6 VAL HG13 . 16157 1 29 . 1 1 6 6 VAL HG21 H 1 0.732 0.02 . 2 . . . . 6 VAL HG21 . 16157 1 30 . 1 1 6 6 VAL HG22 H 1 0.732 0.02 . 2 . . . . 6 VAL HG22 . 16157 1 31 . 1 1 6 6 VAL HG23 H 1 0.732 0.02 . 2 . . . . 6 VAL HG23 . 16157 1 32 . 1 1 6 6 VAL C C 13 175.059 0.05 . 1 . . . . 6 VAL C . 16157 1 33 . 1 1 6 6 VAL CA C 13 59.560 0.05 . 1 . . . . 6 VAL CA . 16157 1 34 . 1 1 6 6 VAL CB C 13 30.680 0.05 . 1 . . . . 6 VAL CB . 16157 1 35 . 1 1 6 6 VAL CG1 C 13 19.775 0.05 . 2 . . . . 6 VAL CG1 . 16157 1 36 . 1 1 6 6 VAL CG2 C 13 19.775 0.05 . 2 . . . . 6 VAL CG2 . 16157 1 37 . 1 1 6 6 VAL N N 15 118.616 0.05 . 1 . . . . 6 VAL N . 16157 1 38 . 1 1 7 7 ALA H H 1 8.029 0.02 . 1 . . . . 7 ALA H . 16157 1 39 . 1 1 7 7 ALA HA H 1 4.167 0.02 . 1 . . . . 7 ALA HA . 16157 1 40 . 1 1 7 7 ALA HB1 H 1 1.503 0.02 . 2 . . . . 7 ALA HB1 . 16157 1 41 . 1 1 7 7 ALA HB2 H 1 1.503 0.02 . 2 . . . . 7 ALA HB2 . 16157 1 42 . 1 1 7 7 ALA HB3 H 1 1.503 0.02 . 2 . . . . 7 ALA HB3 . 16157 1 43 . 1 1 7 7 ALA C C 13 173.395 0.05 . 1 . . . . 7 ALA C . 16157 1 44 . 1 1 7 7 ALA CA C 13 50.780 0.05 . 1 . . . . 7 ALA CA . 16157 1 45 . 1 1 7 7 ALA CB C 13 18.292 0.05 . 1 . . . . 7 ALA CB . 16157 1 46 . 1 1 7 7 ALA N N 15 126.653 0.05 . 1 . . . . 7 ALA N . 16157 1 47 . 1 1 8 8 GLU H H 1 8.587 0.02 . 1 . . . . 8 GLU H . 16157 1 48 . 1 1 8 8 GLU HA H 1 4.085 0.02 . 1 . . . . 8 GLU HA . 16157 1 49 . 1 1 8 8 GLU HB2 H 1 2.016 0.02 . 1 . . . . 8 GLU HB2 . 16157 1 50 . 1 1 8 8 GLU HB3 H 1 1.937 0.02 . 1 . . . . 8 GLU HB3 . 16157 1 51 . 1 1 8 8 GLU HG2 H 1 2.236 0.02 . 2 . . . . 8 GLU HG2 . 16157 1 52 . 1 1 8 8 GLU HG3 H 1 2.236 0.02 . 2 . . . . 8 GLU HG3 . 16157 1 53 . 1 1 8 8 GLU C C 13 176.717 0.05 . 1 . . . . 8 GLU C . 16157 1 54 . 1 1 8 8 GLU CA C 13 56.520 0.05 . 1 . . . . 8 GLU CA . 16157 1 55 . 1 1 8 8 GLU CB C 13 27.393 0.05 . 1 . . . . 8 GLU CB . 16157 1 56 . 1 1 8 8 GLU CG C 13 34.290 0.05 . 1 . . . . 8 GLU CG . 16157 1 57 . 1 1 8 8 GLU N N 15 118.049 0.05 . 1 . . . . 8 GLU N . 16157 1 58 . 1 1 9 9 CYS H H 1 7.348 0.02 . 1 . . . . 9 CYS H . 16157 1 59 . 1 1 9 9 CYS HA H 1 4.422 0.02 . 1 . . . . 9 CYS HA . 16157 1 60 . 1 1 9 9 CYS HB2 H 1 2.993 0.02 . 2 . . . . 9 CYS HB2 . 16157 1 61 . 1 1 9 9 CYS HB3 H 1 2.993 0.02 . 2 . . . . 9 CYS HB3 . 16157 1 62 . 1 1 9 9 CYS C C 13 173.399 0.05 . 1 . . . . 9 CYS C . 16157 1 63 . 1 1 9 9 CYS CA C 13 51.850 0.05 . 1 . . . . 9 CYS CA . 16157 1 64 . 1 1 9 9 CYS CB C 13 38.617 0.05 . 1 . . . . 9 CYS CB . 16157 1 65 . 1 1 9 9 CYS N N 15 109.798 0.05 . 1 . . . . 9 CYS N . 16157 1 66 . 1 1 10 10 VAL H H 1 7.682 0.02 . 1 . . . . 10 VAL H . 16157 1 67 . 1 1 10 10 VAL HA H 1 4.483 0.02 . 1 . . . . 10 VAL HA . 16157 1 68 . 1 1 10 10 VAL HB H 1 2.002 0.02 . 1 . . . . 10 VAL HB . 16157 1 69 . 1 1 10 10 VAL HG11 H 1 0.793 0.02 . 2 . . . . 10 VAL HG11 . 16157 1 70 . 1 1 10 10 VAL HG12 H 1 0.793 0.02 . 2 . . . . 10 VAL HG12 . 16157 1 71 . 1 1 10 10 VAL HG13 H 1 0.793 0.02 . 2 . . . . 10 VAL HG13 . 16157 1 72 . 1 1 10 10 VAL HG21 H 1 0.531 0.02 . 2 . . . . 10 VAL HG21 . 16157 1 73 . 1 1 10 10 VAL HG22 H 1 0.531 0.02 . 2 . . . . 10 VAL HG22 . 16157 1 74 . 1 1 10 10 VAL HG23 H 1 0.531 0.02 . 2 . . . . 10 VAL HG23 . 16157 1 75 . 1 1 10 10 VAL C C 13 172.261 0.05 . 1 . . . . 10 VAL C . 16157 1 76 . 1 1 10 10 VAL CA C 13 60.360 0.05 . 1 . . . . 10 VAL CA . 16157 1 77 . 1 1 10 10 VAL CB C 13 29.445 0.05 . 1 . . . . 10 VAL CB . 16157 1 78 . 1 1 10 10 VAL CG1 C 13 22.050 0.05 . 1 . . . . 10 VAL CG1 . 16157 1 79 . 1 1 10 10 VAL CG2 C 13 20.880 0.05 . 1 . . . . 10 VAL CG2 . 16157 1 80 . 1 1 10 10 VAL N N 15 125.088 0.05 . 1 . . . . 10 VAL N . 16157 1 81 . 1 1 11 11 GLU H H 1 8.322 0.02 . 1 . . . . 11 GLU H . 16157 1 82 . 1 1 11 11 GLU HA H 1 4.644 0.02 . 1 . . . . 11 GLU HA . 16157 1 83 . 1 1 11 11 GLU HB2 H 1 1.751 0.02 . 2 . . . . 11 GLU HB2 . 16157 1 84 . 1 1 11 11 GLU HB3 H 1 1.751 0.02 . 2 . . . . 11 GLU HB3 . 16157 1 85 . 1 1 11 11 GLU HG2 H 1 2.079 0.02 . 2 . . . . 11 GLU HG2 . 16157 1 86 . 1 1 11 11 GLU HG3 H 1 2.002 0.02 . 2 . . . . 11 GLU HG3 . 16157 1 87 . 1 1 11 11 GLU C C 13 172.004 0.05 . 1 . . . . 11 GLU C . 16157 1 88 . 1 1 11 11 GLU CA C 13 51.852 0.05 . 1 . . . . 11 GLU CA . 16157 1 89 . 1 1 11 11 GLU CB C 13 31.925 0.05 . 1 . . . . 11 GLU CB . 16157 1 90 . 1 1 11 11 GLU CG C 13 34.288 0.05 . 1 . . . . 11 GLU CG . 16157 1 91 . 1 1 11 11 GLU N N 15 124.099 0.05 . 1 . . . . 11 GLU N . 16157 1 92 . 1 1 12 12 TYR H H 1 7.843 0.02 . 1 . . . . 12 TYR H . 16157 1 93 . 1 1 12 12 TYR HA H 1 5.697 0.02 . 1 . . . . 12 TYR HA . 16157 1 94 . 1 1 12 12 TYR HB2 H 1 2.617 0.02 . 2 . . . . 12 TYR HB2 . 16157 1 95 . 1 1 12 12 TYR HB3 H 1 2.617 0.02 . 2 . . . . 12 TYR HB3 . 16157 1 96 . 1 1 12 12 TYR HD1 H 1 6.572 0.02 . 3 . . . . 12 TYR HD1 . 16157 1 97 . 1 1 12 12 TYR HD2 H 1 6.572 0.02 . 3 . . . . 12 TYR HD2 . 16157 1 98 . 1 1 12 12 TYR HE1 H 1 6.515 0.02 . 3 . . . . 12 TYR HE1 . 16157 1 99 . 1 1 12 12 TYR HE2 H 1 6.515 0.02 . 3 . . . . 12 TYR HE2 . 16157 1 100 . 1 1 12 12 TYR C C 13 172.281 0.05 . 1 . . . . 12 TYR C . 16157 1 101 . 1 1 12 12 TYR CA C 13 53.160 0.05 . 1 . . . . 12 TYR CA . 16157 1 102 . 1 1 12 12 TYR CB C 13 40.610 0.05 . 1 . . . . 12 TYR CB . 16157 1 103 . 1 1 12 12 TYR N N 15 115.283 0.05 . 1 . . . . 12 TYR N . 16157 1 104 . 1 1 13 13 PHE H H 1 9.057 0.02 . 1 . . . . 13 PHE H . 16157 1 105 . 1 1 13 13 PHE HA H 1 4.750 0.02 . 1 . . . . 13 PHE HA . 16157 1 106 . 1 1 13 13 PHE C C 13 170.766 0.05 . 1 . . . . 13 PHE C . 16157 1 107 . 1 1 13 13 PHE CA C 13 54.815 0.05 . 1 . . . . 13 PHE CA . 16157 1 108 . 1 1 13 13 PHE CB C 13 39.947 0.05 . 1 . . . . 13 PHE CB . 16157 1 109 . 1 1 13 13 PHE N N 15 119.347 0.05 . 1 . . . . 13 PHE N . 16157 1 110 . 1 1 14 14 GLN HA H 1 5.302 0.02 . 1 . . . . 14 GLN HA . 16157 1 111 . 1 1 14 14 GLN HB2 H 1 2.283 0.02 . 2 . . . . 14 GLN HB2 . 16157 1 112 . 1 1 14 14 GLN HB3 H 1 2.283 0.02 . 2 . . . . 14 GLN HB3 . 16157 1 113 . 1 1 14 14 GLN CA C 13 53.700 0.05 . 1 . . . . 14 GLN CA . 16157 1 114 . 1 1 14 14 GLN CB C 13 30.685 0.05 . 1 . . . . 14 GLN CB . 16157 1 115 . 1 1 15 15 SER H H 1 8.657 0.02 . 1 . . . . 15 SER H . 16157 1 116 . 1 1 15 15 SER HA H 1 4.715 0.02 . 1 . . . . 15 SER HA . 16157 1 117 . 1 1 15 15 SER C C 13 172.296 0.05 . 1 . . . . 15 SER C . 16157 1 118 . 1 1 15 15 SER CA C 13 54.708 0.05 . 1 . . . . 15 SER CA . 16157 1 119 . 1 1 15 15 SER CB C 13 64.456 0.05 . 1 . . . . 15 SER CB . 16157 1 120 . 1 1 15 15 SER N N 15 119.667 0.05 . 1 . . . . 15 SER N . 16157 1 121 . 1 1 17 17 ARG HA H 1 3.413 0.02 . 1 . . . . 17 ARG HA . 16157 1 122 . 1 1 17 17 ARG HB2 H 1 0.405 0.02 . 2 . . . . 17 ARG HB2 . 16157 1 123 . 1 1 17 17 ARG HB3 H 1 0.405 0.02 . 2 . . . . 17 ARG HB3 . 16157 1 124 . 1 1 17 17 ARG CA C 13 55.648 0.05 . 1 . . . . 17 ARG CA . 16157 1 125 . 1 1 17 17 ARG CB C 13 29.496 0.05 . 1 . . . . 17 ARG CB . 16157 1 126 . 1 1 18 18 TYR H H 1 6.870 0.02 . 1 . . . . 18 TYR H . 16157 1 127 . 1 1 18 18 TYR HA H 1 5.233 0.02 . 1 . . . . 18 TYR HA . 16157 1 128 . 1 1 18 18 TYR HB2 H 1 3.046 0.02 . 1 . . . . 18 TYR HB2 . 16157 1 129 . 1 1 18 18 TYR HB3 H 1 2.546 0.02 . 1 . . . . 18 TYR HB3 . 16157 1 130 . 1 1 18 18 TYR HD1 H 1 6.572 0.02 . 3 . . . . 18 TYR HD1 . 16157 1 131 . 1 1 18 18 TYR HD2 H 1 6.572 0.02 . 3 . . . . 18 TYR HD2 . 16157 1 132 . 1 1 18 18 TYR HE1 H 1 6.514 0.02 . 3 . . . . 18 TYR HE1 . 16157 1 133 . 1 1 18 18 TYR HE2 H 1 6.514 0.02 . 3 . . . . 18 TYR HE2 . 16157 1 134 . 1 1 18 18 TYR C C 13 174.107 0.05 . 1 . . . . 18 TYR C . 16157 1 135 . 1 1 18 18 TYR CA C 13 54.231 0.05 . 1 . . . . 18 TYR CA . 16157 1 136 . 1 1 18 18 TYR CB C 13 40.725 0.05 . 1 . . . . 18 TYR CB . 16157 1 137 . 1 1 18 18 TYR N N 15 114.525 0.05 . 1 . . . . 18 TYR N . 16157 1 138 . 1 1 19 19 THR H H 1 8.684 0.02 . 1 . . . . 19 THR H . 16157 1 139 . 1 1 19 19 THR HA H 1 5.061 0.02 . 1 . . . . 19 THR HA . 16157 1 140 . 1 1 19 19 THR HB H 1 3.876 0.02 . 1 . . . . 19 THR HB . 16157 1 141 . 1 1 19 19 THR HG21 H 1 0.999 0.02 . 2 . . . . 19 THR HG21 . 16157 1 142 . 1 1 19 19 THR HG22 H 1 0.999 0.02 . 2 . . . . 19 THR HG22 . 16157 1 143 . 1 1 19 19 THR HG23 H 1 0.999 0.02 . 2 . . . . 19 THR HG23 . 16157 1 144 . 1 1 19 19 THR C C 13 173.054 0.05 . 1 . . . . 19 THR C . 16157 1 145 . 1 1 19 19 THR CA C 13 60.704 0.05 . 1 . . . . 19 THR CA . 16157 1 146 . 1 1 19 19 THR CB C 13 67.997 0.05 . 1 . . . . 19 THR CB . 16157 1 147 . 1 1 19 19 THR CG2 C 13 19.499 0.05 . 1 . . . . 19 THR CG2 . 16157 1 148 . 1 1 19 19 THR N N 15 119.368 0.05 . 1 . . . . 19 THR N . 16157 1 149 . 1 1 20 20 ASP H H 1 8.975 0.02 . 1 . . . . 20 ASP H . 16157 1 150 . 1 1 20 20 ASP HA H 1 5.690 0.02 . 1 . . . . 20 ASP HA . 16157 1 151 . 1 1 20 20 ASP HB2 H 1 2.932 0.02 . 1 . . . . 20 ASP HB2 . 16157 1 152 . 1 1 20 20 ASP HB3 H 1 2.858 0.02 . 1 . . . . 20 ASP HB3 . 16157 1 153 . 1 1 20 20 ASP C C 13 171.832 0.05 . 1 . . . . 20 ASP C . 16157 1 154 . 1 1 20 20 ASP CA C 13 52.039 0.05 . 1 . . . . 20 ASP CA . 16157 1 155 . 1 1 20 20 ASP CB C 13 42.292 0.05 . 1 . . . . 20 ASP CB . 16157 1 156 . 1 1 20 20 ASP N N 15 128.307 0.05 . 1 . . . . 20 ASP N . 16157 1 157 . 1 1 21 21 VAL H H 1 9.496 0.02 . 1 . . . . 21 VAL H . 16157 1 158 . 1 1 21 21 VAL HA H 1 4.775 0.02 . 1 . . . . 21 VAL HA . 16157 1 159 . 1 1 21 21 VAL HB H 1 1.967 0.02 . 1 . . . . 21 VAL HB . 16157 1 160 . 1 1 21 21 VAL HG11 H 1 0.779 0.02 . 2 . . . . 21 VAL HG11 . 16157 1 161 . 1 1 21 21 VAL HG12 H 1 0.779 0.02 . 2 . . . . 21 VAL HG12 . 16157 1 162 . 1 1 21 21 VAL HG13 H 1 0.779 0.02 . 2 . . . . 21 VAL HG13 . 16157 1 163 . 1 1 21 21 VAL HG21 H 1 0.603 0.02 . 2 . . . . 21 VAL HG21 . 16157 1 164 . 1 1 21 21 VAL HG22 H 1 0.603 0.02 . 2 . . . . 21 VAL HG22 . 16157 1 165 . 1 1 21 21 VAL HG23 H 1 0.603 0.02 . 2 . . . . 21 VAL HG23 . 16157 1 166 . 1 1 21 21 VAL C C 13 173.611 0.05 . 1 . . . . 21 VAL C . 16157 1 167 . 1 1 21 21 VAL CA C 13 59.478 0.05 . 1 . . . . 21 VAL CA . 16157 1 168 . 1 1 21 21 VAL CB C 13 32.243 0.05 . 1 . . . . 21 VAL CB . 16157 1 169 . 1 1 21 21 VAL CG1 C 13 20.267 0.05 . 1 . . . . 21 VAL CG1 . 16157 1 170 . 1 1 21 21 VAL CG2 C 13 20.185 0.05 . 1 . . . . 21 VAL CG2 . 16157 1 171 . 1 1 21 21 VAL N N 15 123.356 0.05 . 1 . . . . 21 VAL N . 16157 1 172 . 1 1 22 22 HIS H H 1 8.973 0.02 . 1 . . . . 22 HIS H . 16157 1 173 . 1 1 22 22 HIS HA H 1 4.622 0.02 . 1 . . . . 22 HIS HA . 16157 1 174 . 1 1 22 22 HIS HB2 H 1 2.325 0.02 . 2 . . . . 22 HIS HB2 . 16157 1 175 . 1 1 22 22 HIS HB3 H 1 2.325 0.02 . 2 . . . . 22 HIS HB3 . 16157 1 176 . 1 1 22 22 HIS HD2 H 1 7.193 0.02 . 1 . . . . 22 HIS HD2 . 16157 1 177 . 1 1 22 22 HIS C C 13 171.626 0.05 . 1 . . . . 22 HIS C . 16157 1 178 . 1 1 22 22 HIS CA C 13 49.980 0.05 . 1 . . . . 22 HIS CA . 16157 1 179 . 1 1 22 22 HIS CB C 13 28.390 0.05 . 1 . . . . 22 HIS CB . 16157 1 180 . 1 1 22 22 HIS N N 15 124.534 0.05 . 1 . . . . 22 HIS N . 16157 1 181 . 1 1 23 23 ASN H H 1 8.317 0.02 . 1 . . . . 23 ASN H . 16157 1 182 . 1 1 23 23 ASN HA H 1 4.517 0.02 . 1 . . . . 23 ASN HA . 16157 1 183 . 1 1 23 23 ASN HB2 H 1 2.986 0.02 . 1 . . . . 23 ASN HB2 . 16157 1 184 . 1 1 23 23 ASN HB3 H 1 1.781 0.02 . 1 . . . . 23 ASN HB3 . 16157 1 185 . 1 1 23 23 ASN C C 13 171.836 0.05 . 1 . . . . 23 ASN C . 16157 1 186 . 1 1 23 23 ASN CA C 13 49.380 0.05 . 1 . . . . 23 ASN CA . 16157 1 187 . 1 1 23 23 ASN CB C 13 36.018 0.05 . 1 . . . . 23 ASN CB . 16157 1 188 . 1 1 23 23 ASN N N 15 123.095 0.05 . 1 . . . . 23 ASN N . 16157 1 189 . 1 1 24 24 GLY H H 1 7.602 0.02 . 1 . . . . 24 GLY H . 16157 1 190 . 1 1 24 24 GLY HA2 H 1 4.051 0.02 . 1 . . . . 24 GLY HA2 . 16157 1 191 . 1 1 24 24 GLY HA3 H 1 3.381 0.02 . 1 . . . . 24 GLY HA3 . 16157 1 192 . 1 1 24 24 GLY C C 13 171.684 0.05 . 1 . . . . 24 GLY C . 16157 1 193 . 1 1 24 24 GLY CA C 13 42.936 0.05 . 1 . . . . 24 GLY CA . 16157 1 194 . 1 1 24 24 GLY N N 15 113.217 0.05 . 1 . . . . 24 GLY N . 16157 1 195 . 1 1 25 25 CYS H H 1 8.145 0.02 . 1 . . . . 25 CYS H . 16157 1 196 . 1 1 25 25 CYS HA H 1 4.544 0.02 . 1 . . . . 25 CYS HA . 16157 1 197 . 1 1 25 25 CYS HB2 H 1 3.475 0.02 . 1 . . . . 25 CYS HB2 . 16157 1 198 . 1 1 25 25 CYS HB3 H 1 3.382 0.02 . 1 . . . . 25 CYS HB3 . 16157 1 199 . 1 1 25 25 CYS C C 13 172.305 0.05 . 1 . . . . 25 CYS C . 16157 1 200 . 1 1 25 25 CYS CA C 13 50.790 0.05 . 1 . . . . 25 CYS CA . 16157 1 201 . 1 1 25 25 CYS CB C 13 39.528 0.05 . 1 . . . . 25 CYS CB . 16157 1 202 . 1 1 25 25 CYS N N 15 119.843 0.05 . 1 . . . . 25 CYS N . 16157 1 203 . 1 1 26 26 ALA H H 1 8.111 0.02 . 1 . . . . 26 ALA H . 16157 1 204 . 1 1 26 26 ALA HA H 1 4.084 0.02 . 1 . . . . 26 ALA HA . 16157 1 205 . 1 1 26 26 ALA HB1 H 1 1.278 0.02 . 2 . . . . 26 ALA HB1 . 16157 1 206 . 1 1 26 26 ALA HB2 H 1 1.278 0.02 . 2 . . . . 26 ALA HB2 . 16157 1 207 . 1 1 26 26 ALA HB3 H 1 1.278 0.02 . 2 . . . . 26 ALA HB3 . 16157 1 208 . 1 1 26 26 ALA C C 13 172.481 0.05 . 1 . . . . 26 ALA C . 16157 1 209 . 1 1 26 26 ALA CA C 13 50.950 0.05 . 1 . . . . 26 ALA CA . 16157 1 210 . 1 1 26 26 ALA CB C 13 17.251 0.05 . 1 . . . . 26 ALA CB . 16157 1 211 . 1 1 26 26 ALA N N 15 119.852 0.05 . 1 . . . . 26 ALA N . 16157 1 212 . 1 1 27 27 ASP H H 1 6.938 0.02 . 1 . . . . 27 ASP H . 16157 1 213 . 1 1 27 27 ASP HA H 1 4.787 0.02 . 1 . . . . 27 ASP HA . 16157 1 214 . 1 1 27 27 ASP HB2 H 1 2.606 0.02 . 1 . . . . 27 ASP HB2 . 16157 1 215 . 1 1 27 27 ASP HB3 H 1 2.232 0.02 . 1 . . . . 27 ASP HB3 . 16157 1 216 . 1 1 27 27 ASP C C 13 174.263 0.05 . 1 . . . . 27 ASP C . 16157 1 217 . 1 1 27 27 ASP CA C 13 49.550 0.05 . 1 . . . . 27 ASP CA . 16157 1 218 . 1 1 27 27 ASP CB C 13 42.250 0.05 . 1 . . . . 27 ASP CB . 16157 1 219 . 1 1 27 27 ASP N N 15 113.761 0.05 . 1 . . . . 27 ASP N . 16157 1 220 . 1 1 28 28 ALA H H 1 8.454 0.02 . 1 . . . . 28 ALA H . 16157 1 221 . 1 1 28 28 ALA HA H 1 3.986 0.02 . 1 . . . . 28 ALA HA . 16157 1 222 . 1 1 28 28 ALA HB1 H 1 1.159 0.02 . 2 . . . . 28 ALA HB1 . 16157 1 223 . 1 1 28 28 ALA HB2 H 1 1.159 0.02 . 2 . . . . 28 ALA HB2 . 16157 1 224 . 1 1 28 28 ALA HB3 H 1 1.159 0.02 . 2 . . . . 28 ALA HB3 . 16157 1 225 . 1 1 28 28 ALA C C 13 173.188 0.05 . 1 . . . . 28 ALA C . 16157 1 226 . 1 1 28 28 ALA CA C 13 50.550 0.05 . 1 . . . . 28 ALA CA . 16157 1 227 . 1 1 28 28 ALA CB C 13 16.820 0.05 . 1 . . . . 28 ALA CB . 16157 1 228 . 1 1 28 28 ALA N N 15 121.635 0.05 . 1 . . . . 28 ALA N . 16157 1 229 . 1 1 29 29 VAL H H 1 7.742 0.02 . 1 . . . . 29 VAL H . 16157 1 230 . 1 1 29 29 VAL HA H 1 4.553 0.02 . 1 . . . . 29 VAL HA . 16157 1 231 . 1 1 29 29 VAL HB H 1 1.852 0.02 . 1 . . . . 29 VAL HB . 16157 1 232 . 1 1 29 29 VAL HG11 H 1 0.652 0.02 . 2 . . . . 29 VAL HG11 . 16157 1 233 . 1 1 29 29 VAL HG12 H 1 0.652 0.02 . 2 . . . . 29 VAL HG12 . 16157 1 234 . 1 1 29 29 VAL HG13 H 1 0.652 0.02 . 2 . . . . 29 VAL HG13 . 16157 1 235 . 1 1 29 29 VAL HG21 H 1 0.624 0.02 . 2 . . . . 29 VAL HG21 . 16157 1 236 . 1 1 29 29 VAL HG22 H 1 0.624 0.02 . 2 . . . . 29 VAL HG22 . 16157 1 237 . 1 1 29 29 VAL HG23 H 1 0.624 0.02 . 2 . . . . 29 VAL HG23 . 16157 1 238 . 1 1 29 29 VAL C C 13 174.826 0.05 . 1 . . . . 29 VAL C . 16157 1 239 . 1 1 29 29 VAL CA C 13 57.140 0.05 . 1 . . . . 29 VAL CA . 16157 1 240 . 1 1 29 29 VAL CB C 13 33.000 0.05 . 1 . . . . 29 VAL CB . 16157 1 241 . 1 1 29 29 VAL CG1 C 13 18.250 0.05 . 1 . . . . 29 VAL CG1 . 16157 1 242 . 1 1 29 29 VAL CG2 C 13 16.330 0.05 . 1 . . . . 29 VAL CG2 . 16157 1 243 . 1 1 29 29 VAL N N 15 113.732 0.05 . 1 . . . . 29 VAL N . 16157 1 244 . 1 1 30 30 SER H H 1 8.101 0.02 . 1 . . . . 30 SER H . 16157 1 245 . 1 1 30 30 SER HA H 1 5.338 0.02 . 1 . . . . 30 SER HA . 16157 1 246 . 1 1 30 30 SER HB2 H 1 3.768 0.02 . 1 . . . . 30 SER HB2 . 16157 1 247 . 1 1 30 30 SER HB3 H 1 3.556 0.02 . 1 . . . . 30 SER HB3 . 16157 1 248 . 1 1 30 30 SER C C 13 171.613 0.05 . 1 . . . . 30 SER C . 16157 1 249 . 1 1 30 30 SER CA C 13 54.310 0.05 . 1 . . . . 30 SER CA . 16157 1 250 . 1 1 30 30 SER CB C 13 62.237 0.05 . 1 . . . . 30 SER CB . 16157 1 251 . 1 1 30 30 SER N N 15 118.729 0.05 . 1 . . . . 30 SER N . 16157 1 252 . 1 1 31 31 VAL H H 1 8.780 0.02 . 1 . . . . 31 VAL H . 16157 1 253 . 1 1 31 31 VAL HA H 1 5.146 0.02 . 1 . . . . 31 VAL HA . 16157 1 254 . 1 1 31 31 VAL HB H 1 1.830 0.02 . 1 . . . . 31 VAL HB . 16157 1 255 . 1 1 31 31 VAL HG11 H 1 0.679 0.02 . 2 . . . . 31 VAL HG11 . 16157 1 256 . 1 1 31 31 VAL HG12 H 1 0.679 0.02 . 2 . . . . 31 VAL HG12 . 16157 1 257 . 1 1 31 31 VAL HG13 H 1 0.679 0.02 . 2 . . . . 31 VAL HG13 . 16157 1 258 . 1 1 31 31 VAL HG21 H 1 0.682 0.02 . 2 . . . . 31 VAL HG21 . 16157 1 259 . 1 1 31 31 VAL HG22 H 1 0.682 0.02 . 2 . . . . 31 VAL HG22 . 16157 1 260 . 1 1 31 31 VAL HG23 H 1 0.682 0.02 . 2 . . . . 31 VAL HG23 . 16157 1 261 . 1 1 31 31 VAL C C 13 172.831 0.05 . 1 . . . . 31 VAL C . 16157 1 262 . 1 1 31 31 VAL CA C 13 56.940 0.05 . 1 . . . . 31 VAL CA . 16157 1 263 . 1 1 31 31 VAL CB C 13 35.030 0.05 . 1 . . . . 31 VAL CB . 16157 1 264 . 1 1 31 31 VAL CG1 C 13 20.243 0.05 . 1 . . . . 31 VAL CG1 . 16157 1 265 . 1 1 31 31 VAL CG2 C 13 18.381 0.05 . 1 . . . . 31 VAL CG2 . 16157 1 266 . 1 1 31 31 VAL N N 15 119.018 0.05 . 1 . . . . 31 VAL N . 16157 1 267 . 1 1 32 32 THR H H 1 8.366 0.02 . 1 . . . . 32 THR H . 16157 1 268 . 1 1 32 32 THR HA H 1 4.498 0.02 . 1 . . . . 32 THR HA . 16157 1 269 . 1 1 32 32 THR HB H 1 4.057 0.02 . 1 . . . . 32 THR HB . 16157 1 270 . 1 1 32 32 THR HG21 H 1 1.155 0.02 . 2 . . . . 32 THR HG21 . 16157 1 271 . 1 1 32 32 THR HG22 H 1 1.155 0.02 . 2 . . . . 32 THR HG22 . 16157 1 272 . 1 1 32 32 THR HG23 H 1 1.155 0.02 . 2 . . . . 32 THR HG23 . 16157 1 273 . 1 1 32 32 THR C C 13 171.480 0.05 . 1 . . . . 32 THR C . 16157 1 274 . 1 1 32 32 THR CA C 13 57.100 0.05 . 1 . . . . 32 THR CA . 16157 1 275 . 1 1 32 32 THR CB C 13 67.767 0.05 . 1 . . . . 32 THR CB . 16157 1 276 . 1 1 32 32 THR CG2 C 13 19.440 0.05 . 1 . . . . 32 THR CG2 . 16157 1 277 . 1 1 32 32 THR N N 15 115.885 0.05 . 1 . . . . 32 THR N . 16157 1 278 . 1 1 33 33 VAL H H 1 6.720 0.02 . 1 . . . . 33 VAL H . 16157 1 279 . 1 1 33 33 VAL HA H 1 3.950 0.02 . 1 . . . . 33 VAL HA . 16157 1 280 . 1 1 33 33 VAL HB H 1 1.132 0.02 . 1 . . . . 33 VAL HB . 16157 1 281 . 1 1 33 33 VAL HG11 H 1 -0.216 0.02 . 2 . . . . 33 VAL HG11 . 16157 1 282 . 1 1 33 33 VAL HG12 H 1 -0.216 0.02 . 2 . . . . 33 VAL HG12 . 16157 1 283 . 1 1 33 33 VAL HG13 H 1 -0.216 0.02 . 2 . . . . 33 VAL HG13 . 16157 1 284 . 1 1 33 33 VAL HG21 H 1 -0.374 0.02 . 2 . . . . 33 VAL HG21 . 16157 1 285 . 1 1 33 33 VAL HG22 H 1 -0.374 0.02 . 2 . . . . 33 VAL HG22 . 16157 1 286 . 1 1 33 33 VAL HG23 H 1 -0.374 0.02 . 2 . . . . 33 VAL HG23 . 16157 1 287 . 1 1 33 33 VAL C C 13 169.808 0.05 . 1 . . . . 33 VAL C . 16157 1 288 . 1 1 33 33 VAL CA C 13 57.990 0.05 . 1 . . . . 33 VAL CA . 16157 1 289 . 1 1 33 33 VAL CB C 13 32.331 0.05 . 1 . . . . 33 VAL CB . 16157 1 290 . 1 1 33 33 VAL CG1 C 13 20.094 0.05 . 1 . . . . 33 VAL CG1 . 16157 1 291 . 1 1 33 33 VAL CG2 C 13 17.230 0.05 . 1 . . . . 33 VAL CG2 . 16157 1 292 . 1 1 33 33 VAL N N 15 119.716 0.05 . 1 . . . . 33 VAL N . 16157 1 293 . 1 1 34 34 GLU H H 1 7.670 0.02 . 1 . . . . 34 GLU H . 16157 1 294 . 1 1 34 34 GLU HA H 1 4.187 0.02 . 1 . . . . 34 GLU HA . 16157 1 295 . 1 1 34 34 GLU HB2 H 1 1.425 0.02 . 1 . . . . 34 GLU HB2 . 16157 1 296 . 1 1 34 34 GLU HB3 H 1 0.777 0.02 . 1 . . . . 34 GLU HB3 . 16157 1 297 . 1 1 34 34 GLU C C 13 171.032 0.05 . 1 . . . . 34 GLU C . 16157 1 298 . 1 1 34 34 GLU CA C 13 51.930 0.05 . 1 . . . . 34 GLU CA . 16157 1 299 . 1 1 34 34 GLU CB C 13 29.430 0.05 . 1 . . . . 34 GLU CB . 16157 1 300 . 1 1 34 34 GLU N N 15 123.182 0.05 . 1 . . . . 34 GLU N . 16157 1 301 . 1 1 35 35 TYR H H 1 8.500 0.02 . 1 . . . . 35 TYR H . 16157 1 302 . 1 1 35 35 TYR HA H 1 4.646 0.02 . 1 . . . . 35 TYR HA . 16157 1 303 . 1 1 35 35 TYR HB2 H 1 3.155 0.02 . 1 . . . . 35 TYR HB2 . 16157 1 304 . 1 1 35 35 TYR HB3 H 1 2.585 0.02 . 1 . . . . 35 TYR HB3 . 16157 1 305 . 1 1 35 35 TYR HD1 H 1 6.944 0.02 . 3 . . . . 35 TYR HD1 . 16157 1 306 . 1 1 35 35 TYR HD2 H 1 6.944 0.02 . 3 . . . . 35 TYR HD2 . 16157 1 307 . 1 1 35 35 TYR HE1 H 1 6.396 0.02 . 3 . . . . 35 TYR HE1 . 16157 1 308 . 1 1 35 35 TYR HE2 H 1 6.396 0.02 . 3 . . . . 35 TYR HE2 . 16157 1 309 . 1 1 35 35 TYR C C 13 172.817 0.05 . 1 . . . . 35 TYR C . 16157 1 310 . 1 1 35 35 TYR CA C 13 55.880 0.05 . 1 . . . . 35 TYR CA . 16157 1 311 . 1 1 35 35 TYR CB C 13 38.300 0.05 . 1 . . . . 35 TYR CB . 16157 1 312 . 1 1 35 35 TYR N N 15 122.953 0.05 . 1 . . . . 35 TYR N . 16157 1 313 . 1 1 36 36 THR H H 1 8.295 0.02 . 1 . . . . 36 THR H . 16157 1 314 . 1 1 36 36 THR HA H 1 3.731 0.02 . 1 . . . . 36 THR HA . 16157 1 315 . 1 1 36 36 THR HB H 1 4.069 0.02 . 1 . . . . 36 THR HB . 16157 1 316 . 1 1 36 36 THR HG21 H 1 1.004 0.02 . 2 . . . . 36 THR HG21 . 16157 1 317 . 1 1 36 36 THR HG22 H 1 1.004 0.02 . 2 . . . . 36 THR HG22 . 16157 1 318 . 1 1 36 36 THR HG23 H 1 1.004 0.02 . 2 . . . . 36 THR HG23 . 16157 1 319 . 1 1 36 36 THR C C 13 175.873 0.05 . 1 . . . . 36 THR C . 16157 1 320 . 1 1 36 36 THR CA C 13 65.169 0.05 . 1 . . . . 36 THR CA . 16157 1 321 . 1 1 36 36 THR CB C 13 67.700 0.05 . 1 . . . . 36 THR CB . 16157 1 322 . 1 1 36 36 THR CG2 C 13 18.710 0.05 . 1 . . . . 36 THR CG2 . 16157 1 323 . 1 1 36 36 THR N N 15 119.739 0.05 . 1 . . . . 36 THR N . 16157 1 324 . 1 1 37 37 HIS H H 1 8.755 0.02 . 1 . . . . 37 HIS H . 16157 1 325 . 1 1 37 37 HIS HA H 1 4.807 0.02 . 1 . . . . 37 HIS HA . 16157 1 326 . 1 1 37 37 HIS HB2 H 1 3.233 0.02 . 1 . . . . 37 HIS HB2 . 16157 1 327 . 1 1 37 37 HIS HB3 H 1 3.131 0.02 . 1 . . . . 37 HIS HB3 . 16157 1 328 . 1 1 37 37 HIS HD2 H 1 6.774 0.02 . 1 . . . . 37 HIS HD2 . 16157 1 329 . 1 1 37 37 HIS C C 13 173.381 0.05 . 1 . . . . 37 HIS C . 16157 1 330 . 1 1 37 37 HIS CA C 13 53.412 0.05 . 1 . . . . 37 HIS CA . 16157 1 331 . 1 1 37 37 HIS CB C 13 27.137 0.05 . 1 . . . . 37 HIS CB . 16157 1 332 . 1 1 37 37 HIS N N 15 115.916 0.05 . 1 . . . . 37 HIS N . 16157 1 333 . 1 1 38 38 GLY H H 1 7.856 0.02 . 1 . . . . 38 GLY H . 16157 1 334 . 1 1 38 38 GLY HA2 H 1 4.091 0.02 . 1 . . . . 38 GLY HA2 . 16157 1 335 . 1 1 38 38 GLY HA3 H 1 3.795 0.02 . 1 . . . . 38 GLY HA3 . 16157 1 336 . 1 1 38 38 GLY C C 13 174.479 0.05 . 1 . . . . 38 GLY C . 16157 1 337 . 1 1 38 38 GLY CA C 13 43.935 0.05 . 1 . . . . 38 GLY CA . 16157 1 338 . 1 1 38 38 GLY N N 15 106.387 0.05 . 1 . . . . 38 GLY N . 16157 1 339 . 1 1 39 39 GLN H H 1 8.096 0.02 . 1 . . . . 39 GLN H . 16157 1 340 . 1 1 39 39 GLN HA H 1 4.239 0.02 . 1 . . . . 39 GLN HA . 16157 1 341 . 1 1 39 39 GLN HB2 H 1 1.816 0.02 . 2 . . . . 39 GLN HB2 . 16157 1 342 . 1 1 39 39 GLN HB3 H 1 1.816 0.02 . 2 . . . . 39 GLN HB3 . 16157 1 343 . 1 1 39 39 GLN HG2 H 1 2.293 0.02 . 1 . . . . 39 GLN HG2 . 16157 1 344 . 1 1 39 39 GLN HG3 H 1 2.178 0.02 . 1 . . . . 39 GLN HG3 . 16157 1 345 . 1 1 39 39 GLN C C 13 171.748 0.05 . 1 . . . . 39 GLN C . 16157 1 346 . 1 1 39 39 GLN CA C 13 55.050 0.05 . 1 . . . . 39 GLN CA . 16157 1 347 . 1 1 39 39 GLN CB C 13 26.580 0.05 . 1 . . . . 39 GLN CB . 16157 1 348 . 1 1 39 39 GLN CG C 13 31.802 0.05 . 1 . . . . 39 GLN CG . 16157 1 349 . 1 1 39 39 GLN N N 15 119.846 0.05 . 1 . . . . 39 GLN N . 16157 1 350 . 1 1 40 40 TRP H H 1 8.286 0.02 . 1 . . . . 40 TRP H . 16157 1 351 . 1 1 40 40 TRP HA H 1 4.961 0.02 . 1 . . . . 40 TRP HA . 16157 1 352 . 1 1 40 40 TRP HB2 H 1 3.122 0.02 . 1 . . . . 40 TRP HB2 . 16157 1 353 . 1 1 40 40 TRP HB3 H 1 3.012 0.02 . 1 . . . . 40 TRP HB3 . 16157 1 354 . 1 1 40 40 TRP HD1 H 1 7.247 0.02 . 1 . . . . 40 TRP HD1 . 16157 1 355 . 1 1 40 40 TRP HE1 H 1 9.791 0.02 . 1 . . . . 40 TRP HE1 . 16157 1 356 . 1 1 40 40 TRP HE3 H 1 7.411 0.02 . 1 . . . . 40 TRP HE3 . 16157 1 357 . 1 1 40 40 TRP HZ2 H 1 7.176 0.02 . 1 . . . . 40 TRP HZ2 . 16157 1 358 . 1 1 40 40 TRP C C 13 172.966 0.05 . 1 . . . . 40 TRP C . 16157 1 359 . 1 1 40 40 TRP CA C 13 55.210 0.05 . 1 . . . . 40 TRP CA . 16157 1 360 . 1 1 40 40 TRP CB C 13 28.161 0.05 . 1 . . . . 40 TRP CB . 16157 1 361 . 1 1 40 40 TRP N N 15 121.182 0.05 . 1 . . . . 40 TRP N . 16157 1 362 . 1 1 40 40 TRP NE1 N 15 128.933 0.05 . 1 . . . . 40 TRP NE1 . 16157 1 363 . 1 1 41 41 ALA H H 1 7.947 0.02 . 1 . . . . 41 ALA H . 16157 1 364 . 1 1 41 41 ALA HA H 1 4.641 0.02 . 1 . . . . 41 ALA HA . 16157 1 365 . 1 1 41 41 ALA HB1 H 1 1.589 0.02 . 2 . . . . 41 ALA HB1 . 16157 1 366 . 1 1 41 41 ALA HB2 H 1 1.589 0.02 . 2 . . . . 41 ALA HB2 . 16157 1 367 . 1 1 41 41 ALA HB3 H 1 1.589 0.02 . 2 . . . . 41 ALA HB3 . 16157 1 368 . 1 1 41 41 ALA C C 13 174.070 0.05 . 1 . . . . 41 ALA C . 16157 1 369 . 1 1 41 41 ALA CA C 13 47.995 0.05 . 1 . . . . 41 ALA CA . 16157 1 370 . 1 1 41 41 ALA CB C 13 18.627 0.05 . 1 . . . . 41 ALA CB . 16157 1 371 . 1 1 41 41 ALA N N 15 126.752 0.05 . 1 . . . . 41 ALA N . 16157 1 372 . 1 1 42 42 PRO HA H 1 4.240 0.02 . 1 . . . . 42 PRO HA . 16157 1 373 . 1 1 42 42 PRO HB2 H 1 2.307 0.02 . 1 . . . . 42 PRO HB2 . 16157 1 374 . 1 1 42 42 PRO HB3 H 1 1.721 0.02 . 1 . . . . 42 PRO HB3 . 16157 1 375 . 1 1 42 42 PRO HD2 H 1 3.666 0.02 . 2 . . . . 42 PRO HD2 . 16157 1 376 . 1 1 42 42 PRO HD3 H 1 3.666 0.02 . 2 . . . . 42 PRO HD3 . 16157 1 377 . 1 1 42 42 PRO CA C 13 60.853 0.05 . 1 . . . . 42 PRO CA . 16157 1 378 . 1 1 42 42 PRO CB C 13 30.203 0.05 . 1 . . . . 42 PRO CB . 16157 1 379 . 1 1 43 43 CYS H H 1 8.229 0.02 . 1 . . . . 43 CYS H . 16157 1 380 . 1 1 43 43 CYS HA H 1 4.643 0.02 . 1 . . . . 43 CYS HA . 16157 1 381 . 1 1 43 43 CYS HB2 H 1 2.945 0.02 . 1 . . . . 43 CYS HB2 . 16157 1 382 . 1 1 43 43 CYS HB3 H 1 2.726 0.02 . 1 . . . . 43 CYS HB3 . 16157 1 383 . 1 1 43 43 CYS C C 13 173.099 0.05 . 1 . . . . 43 CYS C . 16157 1 384 . 1 1 43 43 CYS CA C 13 53.574 0.05 . 1 . . . . 43 CYS CA . 16157 1 385 . 1 1 43 43 CYS CB C 13 39.464 0.05 . 1 . . . . 43 CYS CB . 16157 1 386 . 1 1 43 43 CYS N N 15 119.646 0.05 . 1 . . . . 43 CYS N . 16157 1 387 . 1 1 44 44 ARG H H 1 8.931 0.02 . 1 . . . . 44 ARG H . 16157 1 388 . 1 1 44 44 ARG HA H 1 4.653 0.02 . 1 . . . . 44 ARG HA . 16157 1 389 . 1 1 44 44 ARG HB2 H 1 1.646 0.02 . 2 . . . . 44 ARG HB2 . 16157 1 390 . 1 1 44 44 ARG HB3 H 1 1.646 0.02 . 2 . . . . 44 ARG HB3 . 16157 1 391 . 1 1 44 44 ARG HD2 H 1 2.916 0.02 . 1 . . . . 44 ARG HD2 . 16157 1 392 . 1 1 44 44 ARG HD3 H 1 2.811 0.02 . 1 . . . . 44 ARG HD3 . 16157 1 393 . 1 1 44 44 ARG HG2 H 1 1.407 0.02 . 1 . . . . 44 ARG HG2 . 16157 1 394 . 1 1 44 44 ARG HG3 H 1 1.346 0.02 . 1 . . . . 44 ARG HG3 . 16157 1 395 . 1 1 44 44 ARG C C 13 172.821 0.05 . 1 . . . . 44 ARG C . 16157 1 396 . 1 1 44 44 ARG CA C 13 51.850 0.05 . 1 . . . . 44 ARG CA . 16157 1 397 . 1 1 44 44 ARG CB C 13 30.892 0.05 . 1 . . . . 44 ARG CB . 16157 1 398 . 1 1 44 44 ARG CD C 13 40.528 0.05 . 1 . . . . 44 ARG CD . 16157 1 399 . 1 1 44 44 ARG CG C 13 24.943 0.05 . 1 . . . . 44 ARG CG . 16157 1 400 . 1 1 44 44 ARG N N 15 128.546 0.05 . 1 . . . . 44 ARG N . 16157 1 401 . 1 1 45 45 VAL H H 1 8.242 0.02 . 1 . . . . 45 VAL H . 16157 1 402 . 1 1 45 45 VAL HA H 1 4.625 0.02 . 1 . . . . 45 VAL HA . 16157 1 403 . 1 1 45 45 VAL HB H 1 1.842 0.02 . 1 . . . . 45 VAL HB . 16157 1 404 . 1 1 45 45 VAL HG11 H 1 0.866 0.02 . 2 . . . . 45 VAL HG11 . 16157 1 405 . 1 1 45 45 VAL HG12 H 1 0.866 0.02 . 2 . . . . 45 VAL HG12 . 16157 1 406 . 1 1 45 45 VAL HG13 H 1 0.866 0.02 . 2 . . . . 45 VAL HG13 . 16157 1 407 . 1 1 45 45 VAL HG21 H 1 0.690 0.02 . 2 . . . . 45 VAL HG21 . 16157 1 408 . 1 1 45 45 VAL HG22 H 1 0.690 0.02 . 2 . . . . 45 VAL HG22 . 16157 1 409 . 1 1 45 45 VAL HG23 H 1 0.690 0.02 . 2 . . . . 45 VAL HG23 . 16157 1 410 . 1 1 45 45 VAL C C 13 172.339 0.05 . 1 . . . . 45 VAL C . 16157 1 411 . 1 1 45 45 VAL CA C 13 59.800 0.05 . 1 . . . . 45 VAL CA . 16157 1 412 . 1 1 45 45 VAL CB C 13 29.914 0.05 . 1 . . . . 45 VAL CB . 16157 1 413 . 1 1 45 45 VAL CG1 C 13 19.280 0.05 . 1 . . . . 45 VAL CG1 . 16157 1 414 . 1 1 45 45 VAL CG2 C 13 18.755 0.05 . 1 . . . . 45 VAL CG2 . 16157 1 415 . 1 1 45 45 VAL N N 15 123.347 0.05 . 1 . . . . 45 VAL N . 16157 1 416 . 1 1 46 46 ILE H H 1 9.161 0.02 . 1 . . . . 46 ILE H . 16157 1 417 . 1 1 46 46 ILE HA H 1 4.241 0.02 . 1 . . . . 46 ILE HA . 16157 1 418 . 1 1 46 46 ILE HB H 1 1.414 0.02 . 1 . . . . 46 ILE HB . 16157 1 419 . 1 1 46 46 ILE HD11 H 1 0.536 0.02 . 2 . . . . 46 ILE HD11 . 16157 1 420 . 1 1 46 46 ILE HD12 H 1 0.536 0.02 . 2 . . . . 46 ILE HD12 . 16157 1 421 . 1 1 46 46 ILE HD13 H 1 0.536 0.02 . 2 . . . . 46 ILE HD13 . 16157 1 422 . 1 1 46 46 ILE HG12 H 1 0.621 0.02 . 2 . . . . 46 ILE HG12 . 16157 1 423 . 1 1 46 46 ILE HG13 H 1 0.621 0.02 . 2 . . . . 46 ILE HG13 . 16157 1 424 . 1 1 46 46 ILE HG21 H 1 0.815 0.02 . 2 . . . . 46 ILE HG21 . 16157 1 425 . 1 1 46 46 ILE HG22 H 1 0.815 0.02 . 2 . . . . 46 ILE HG22 . 16157 1 426 . 1 1 46 46 ILE HG23 H 1 0.815 0.02 . 2 . . . . 46 ILE HG23 . 16157 1 427 . 1 1 46 46 ILE C C 13 174.656 0.05 . 1 . . . . 46 ILE C . 16157 1 428 . 1 1 46 46 ILE CA C 13 58.660 0.05 . 1 . . . . 46 ILE CA . 16157 1 429 . 1 1 46 46 ILE CB C 13 37.551 0.05 . 1 . . . . 46 ILE CB . 16157 1 430 . 1 1 46 46 ILE CD1 C 13 13.700 0.05 . 1 . . . . 46 ILE CD1 . 16157 1 431 . 1 1 46 46 ILE CG1 C 13 16.330 0.05 . 1 . . . . 46 ILE CG2 . 16157 1 432 . 1 1 46 46 ILE N N 15 128.086 0.05 . 1 . . . . 46 ILE N . 16157 1 433 . 1 1 47 47 GLU H H 1 9.214 0.02 . 1 . . . . 47 GLU H . 16157 1 434 . 1 1 47 47 GLU HA H 1 4.182 0.02 . 1 . . . . 47 GLU HA . 16157 1 435 . 1 1 47 47 GLU HB2 H 1 2.055 0.02 . 1 . . . . 47 GLU HB2 . 16157 1 436 . 1 1 47 47 GLU HB3 H 1 1.860 0.02 . 1 . . . . 47 GLU HB3 . 16157 1 437 . 1 1 47 47 GLU HG2 H 1 2.279 0.02 . 1 . . . . 47 GLU HG2 . 16157 1 438 . 1 1 47 47 GLU HG3 H 1 2.177 0.02 . 1 . . . . 47 GLU HG3 . 16157 1 439 . 1 1 47 47 GLU C C 13 174.413 0.05 . 1 . . . . 47 GLU C . 16157 1 440 . 1 1 47 47 GLU CA C 13 53.820 0.05 . 1 . . . . 47 GLU CA . 16157 1 441 . 1 1 47 47 GLU CB C 13 25.600 0.05 . 1 . . . . 47 GLU CB . 16157 1 442 . 1 1 47 47 GLU CG C 13 33.683 0.05 . 1 . . . . 47 GLU CG . 16157 1 443 . 1 1 47 47 GLU N N 15 129.614 0.05 . 1 . . . . 47 GLU N . 16157 1 444 . 1 1 48 48 PRO HA H 1 3.872 0.02 . 1 . . . . 48 PRO HA . 16157 1 445 . 1 1 48 48 PRO HB2 H 1 1.702 0.02 . 1 . . . . 48 PRO HB2 . 16157 1 446 . 1 1 48 48 PRO HB3 H 1 1.960 0.02 . 1 . . . . 48 PRO HB3 . 16157 1 447 . 1 1 48 48 PRO HD2 H 1 3.646 0.02 . 1 . . . . 48 PRO HD2 . 16157 1 448 . 1 1 48 48 PRO HD3 H 1 3.264 0.02 . 1 . . . . 48 PRO HD3 . 16157 1 449 . 1 1 48 48 PRO HG2 H 1 1.992 0.02 . 1 . . . . 48 PRO HG2 . 16157 1 450 . 1 1 48 48 PRO HG3 H 1 1.395 0.02 . 1 . . . . 48 PRO HG3 . 16157 1 451 . 1 1 48 48 PRO CA C 13 62.770 0.05 . 1 . . . . 48 PRO CA . 16157 1 452 . 1 1 48 48 PRO CB C 13 29.241 0.05 . 1 . . . . 48 PRO CB . 16157 1 453 . 1 1 48 48 PRO CD C 13 48.241 0.05 . 1 . . . . 48 PRO CD . 16157 1 454 . 1 1 48 48 PRO CG C 13 26.171 0.05 . 1 . . . . 48 PRO CG . 16157 1 455 . 1 1 49 49 GLY H H 1 8.330 0.02 . 1 . . . . 49 GLY H . 16157 1 456 . 1 1 49 49 GLY HA2 H 1 4.140 0.02 . 1 . . . . 49 GLY HA2 . 16157 1 457 . 1 1 49 49 GLY HA3 H 1 3.702 0.02 . 1 . . . . 49 GLY HA3 . 16157 1 458 . 1 1 49 49 GLY C C 13 176.101 0.05 . 1 . . . . 49 GLY C . 16157 1 459 . 1 1 49 49 GLY CA C 13 43.930 0.05 . 1 . . . . 49 GLY CA . 16157 1 460 . 1 1 49 49 GLY N N 15 115.617 0.05 . 1 . . . . 49 GLY N . 16157 1 461 . 1 1 50 50 GLY H H 1 8.496 0.02 . 1 . . . . 50 GLY H . 16157 1 462 . 1 1 50 50 GLY HA2 H 1 4.374 0.02 . 1 . . . . 50 GLY HA2 . 16157 1 463 . 1 1 50 50 GLY HA3 H 1 3.614 0.02 . 1 . . . . 50 GLY HA3 . 16157 1 464 . 1 1 50 50 GLY C C 13 172.758 0.05 . 1 . . . . 50 GLY C . 16157 1 465 . 1 1 50 50 GLY CA C 13 42.550 0.05 . 1 . . . . 50 GLY CA . 16157 1 466 . 1 1 50 50 GLY N N 15 108.129 0.05 . 1 . . . . 50 GLY N . 16157 1 467 . 1 1 51 51 TRP H H 1 8.184 0.02 . 1 . . . . 51 TRP H . 16157 1 468 . 1 1 51 51 TRP HA H 1 5.778 0.02 . 1 . . . . 51 TRP HA . 16157 1 469 . 1 1 51 51 TRP HB2 H 1 3.129 0.02 . 1 . . . . 51 TRP HB2 . 16157 1 470 . 1 1 51 51 TRP HB3 H 1 2.662 0.02 . 1 . . . . 51 TRP HB3 . 16157 1 471 . 1 1 51 51 TRP HD1 H 1 7.183 0.02 . 1 . . . . 51 TRP HD1 . 16157 1 472 . 1 1 51 51 TRP HE1 H 1 9.856 0.02 . 1 . . . . 51 TRP HE1 . 16157 1 473 . 1 1 51 51 TRP HE3 H 1 7.369 0.02 . 1 . . . . 51 TRP HE3 . 16157 1 474 . 1 1 51 51 TRP HZ2 H 1 6.829 0.02 . 1 . . . . 51 TRP HZ2 . 16157 1 475 . 1 1 51 51 TRP C C 13 170.134 0.05 . 1 . . . . 51 TRP C . 16157 1 476 . 1 1 51 51 TRP CA C 13 53.820 0.05 . 1 . . . . 51 TRP CA . 16157 1 477 . 1 1 51 51 TRP CB C 13 30.930 0.05 . 1 . . . . 51 TRP CB . 16157 1 478 . 1 1 51 51 TRP N N 15 117.328 0.05 . 1 . . . . 51 TRP N . 16157 1 479 . 1 1 51 51 TRP NE1 N 15 129.871 0.05 . 1 . . . . 51 TRP NE1 . 16157 1 480 . 1 1 52 52 ALA H H 1 9.354 0.02 . 1 . . . . 52 ALA H . 16157 1 481 . 1 1 52 52 ALA HA H 1 4.654 0.02 . 1 . . . . 52 ALA HA . 16157 1 482 . 1 1 52 52 ALA HB1 H 1 1.142 0.02 . 2 . . . . 52 ALA HB1 . 16157 1 483 . 1 1 52 52 ALA HB2 H 1 1.142 0.02 . 2 . . . . 52 ALA HB2 . 16157 1 484 . 1 1 52 52 ALA HB3 H 1 1.142 0.02 . 2 . . . . 52 ALA HB3 . 16157 1 485 . 1 1 52 52 ALA C C 13 174.350 0.05 . 1 . . . . 52 ALA C . 16157 1 486 . 1 1 52 52 ALA CA C 13 49.250 0.05 . 1 . . . . 52 ALA CA . 16157 1 487 . 1 1 52 52 ALA CB C 13 20.971 0.05 . 1 . . . . 52 ALA CB . 16157 1 488 . 1 1 52 52 ALA N N 15 122.785 0.05 . 1 . . . . 52 ALA N . 16157 1 489 . 1 1 53 53 THR H H 1 8.059 0.02 . 1 . . . . 53 THR H . 16157 1 490 . 1 1 53 53 THR HA H 1 5.251 0.02 . 1 . . . . 53 THR HA . 16157 1 491 . 1 1 53 53 THR HB H 1 3.622 0.02 . 1 . . . . 53 THR HB . 16157 1 492 . 1 1 53 53 THR HG21 H 1 1.036 0.02 . 2 . . . . 53 THR HG21 . 16157 1 493 . 1 1 53 53 THR HG22 H 1 1.036 0.02 . 2 . . . . 53 THR HG22 . 16157 1 494 . 1 1 53 53 THR HG23 H 1 1.036 0.02 . 2 . . . . 53 THR HG23 . 16157 1 495 . 1 1 53 53 THR C C 13 173.703 0.05 . 1 . . . . 53 THR C . 16157 1 496 . 1 1 53 53 THR CA C 13 60.321 0.05 . 1 . . . . 53 THR CA . 16157 1 497 . 1 1 53 53 THR CB C 13 69.150 0.05 . 1 . . . . 53 THR CB . 16157 1 498 . 1 1 53 53 THR CG2 C 13 20.839 0.05 . 1 . . . . 53 THR CG2 . 16157 1 499 . 1 1 53 53 THR N N 15 115.813 0.05 . 1 . . . . 53 THR N . 16157 1 500 . 1 1 54 54 PHE H H 1 9.370 0.02 . 1 . . . . 54 PHE H . 16157 1 501 . 1 1 54 54 PHE HA H 1 4.827 0.02 . 1 . . . . 54 PHE HA . 16157 1 502 . 1 1 54 54 PHE HB2 H 1 2.617 0.02 . 1 . . . . 54 PHE HB2 . 16157 1 503 . 1 1 54 54 PHE HB3 H 1 3.517 0.02 . 1 . . . . 54 PHE HB3 . 16157 1 504 . 1 1 54 54 PHE HD1 H 1 7.168 0.02 . 3 . . . . 54 PHE HD1 . 16157 1 505 . 1 1 54 54 PHE HD2 H 1 7.168 0.02 . 3 . . . . 54 PHE HD2 . 16157 1 506 . 1 1 54 54 PHE HE1 H 1 7.204 0.02 . 3 . . . . 54 PHE HE1 . 16157 1 507 . 1 1 54 54 PHE HE2 H 1 7.204 0.02 . 3 . . . . 54 PHE HE2 . 16157 1 508 . 1 1 54 54 PHE C C 13 171.593 0.05 . 1 . . . . 54 PHE C . 16157 1 509 . 1 1 54 54 PHE CA C 13 53.813 0.05 . 1 . . . . 54 PHE CA . 16157 1 510 . 1 1 54 54 PHE CB C 13 40.556 0.05 . 1 . . . . 54 PHE CB . 16157 1 511 . 1 1 54 54 PHE N N 15 125.684 0.05 . 1 . . . . 54 PHE N . 16157 1 512 . 1 1 55 55 ALA H H 1 8.706 0.02 . 1 . . . . 55 ALA H . 16157 1 513 . 1 1 55 55 ALA HA H 1 4.362 0.02 . 1 . . . . 55 ALA HA . 16157 1 514 . 1 1 55 55 ALA HB1 H 1 1.387 0.02 . 2 . . . . 55 ALA HB1 . 16157 1 515 . 1 1 55 55 ALA HB2 H 1 1.387 0.02 . 2 . . . . 55 ALA HB2 . 16157 1 516 . 1 1 55 55 ALA HB3 H 1 1.387 0.02 . 2 . . . . 55 ALA HB3 . 16157 1 517 . 1 1 55 55 ALA C C 13 173.468 0.05 . 1 . . . . 55 ALA C . 16157 1 518 . 1 1 55 55 ALA CA C 13 52.010 0.05 . 1 . . . . 55 ALA CA . 16157 1 519 . 1 1 55 55 ALA CB C 13 16.740 0.05 . 1 . . . . 55 ALA CB . 16157 1 520 . 1 1 55 55 ALA N N 15 124.175 0.05 . 1 . . . . 55 ALA N . 16157 1 521 . 1 1 56 56 GLY H H 1 7.517 0.02 . 1 . . . . 56 GLY H . 16157 1 522 . 1 1 56 56 GLY HA2 H 1 4.252 0.02 . 1 . . . . 56 GLY HA2 . 16157 1 523 . 1 1 56 56 GLY HA3 H 1 3.339 0.02 . 1 . . . . 56 GLY HA3 . 16157 1 524 . 1 1 56 56 GLY C C 13 178.583 0.05 . 1 . . . . 56 GLY C . 16157 1 525 . 1 1 56 56 GLY CA C 13 42.282 0.05 . 1 . . . . 56 GLY CA . 16157 1 526 . 1 1 56 56 GLY N N 15 110.256 0.05 . 1 . . . . 56 GLY N . 16157 1 527 . 1 1 57 57 TYR H H 1 7.154 0.02 . 1 . . . . 57 TYR H . 16157 1 528 . 1 1 57 57 TYR HA H 1 4.516 0.02 . 1 . . . . 57 TYR HA . 16157 1 529 . 1 1 57 57 TYR HB2 H 1 2.497 0.02 . 1 . . . . 57 TYR HB2 . 16157 1 530 . 1 1 57 57 TYR HB3 H 1 2.404 0.02 . 1 . . . . 57 TYR HB3 . 16157 1 531 . 1 1 57 57 TYR HD1 H 1 7.058 0.02 . 3 . . . . 57 TYR HD1 . 16157 1 532 . 1 1 57 57 TYR HD2 H 1 7.058 0.02 . 3 . . . . 57 TYR HD2 . 16157 1 533 . 1 1 57 57 TYR HE1 H 1 6.729 0.02 . 3 . . . . 57 TYR HE1 . 16157 1 534 . 1 1 57 57 TYR HE2 H 1 6.729 0.02 . 3 . . . . 57 TYR HE2 . 16157 1 535 . 1 1 57 57 TYR C C 13 170.587 0.05 . 1 . . . . 57 TYR C . 16157 1 536 . 1 1 57 57 TYR CA C 13 55.130 0.05 . 1 . . . . 57 TYR CA . 16157 1 537 . 1 1 57 57 TYR CB C 13 36.127 0.05 . 1 . . . . 57 TYR CB . 16157 1 538 . 1 1 57 57 TYR N N 15 113.618 0.05 . 1 . . . . 57 TYR N . 16157 1 539 . 1 1 58 58 GLY H H 1 8.498 0.02 . 1 . . . . 58 GLY H . 16157 1 540 . 1 1 58 58 GLY HA2 H 1 3.946 0.02 . 1 . . . . 58 GLY HA2 . 16157 1 541 . 1 1 58 58 GLY HA3 H 1 3.420 0.02 . 1 . . . . 58 GLY HA3 . 16157 1 542 . 1 1 58 58 GLY C C 13 175.193 0.05 . 1 . . . . 58 GLY C . 16157 1 543 . 1 1 58 58 GLY CA C 13 43.806 0.05 . 1 . . . . 58 GLY CA . 16157 1 544 . 1 1 58 58 GLY N N 15 109.549 0.05 . 1 . . . . 58 GLY N . 16157 1 545 . 1 1 59 59 THR H H 1 8.301 0.02 . 1 . . . . 59 THR H . 16157 1 546 . 1 1 59 59 THR HA H 1 4.277 0.02 . 1 . . . . 59 THR HA . 16157 1 547 . 1 1 59 59 THR C C 13 172.318 0.05 . 1 . . . . 59 THR C . 16157 1 548 . 1 1 59 59 THR CA C 13 60.637 0.05 . 1 . . . . 59 THR CA . 16157 1 549 . 1 1 59 59 THR CB C 13 67.412 0.05 . 1 . . . . 59 THR CB . 16157 1 550 . 1 1 59 59 THR N N 15 111.031 0.05 . 1 . . . . 59 THR N . 16157 1 551 . 1 1 60 60 ASP H H 1 8.414 0.02 . 1 . . . . 60 ASP H . 16157 1 552 . 1 1 60 60 ASP HA H 1 4.679 0.02 . 1 . . . . 60 ASP HA . 16157 1 553 . 1 1 60 60 ASP HB2 H 1 2.697 0.02 . 1 . . . . 60 ASP HB2 . 16157 1 554 . 1 1 60 60 ASP HB3 H 1 2.499 0.02 . 1 . . . . 60 ASP HB3 . 16157 1 555 . 1 1 60 60 ASP C C 13 173.345 0.05 . 1 . . . . 60 ASP C . 16157 1 556 . 1 1 60 60 ASP CA C 13 51.030 0.05 . 1 . . . . 60 ASP CA . 16157 1 557 . 1 1 60 60 ASP CB C 13 38.608 0.05 . 1 . . . . 60 ASP CB . 16157 1 558 . 1 1 60 60 ASP N N 15 120.007 0.05 . 1 . . . . 60 ASP N . 16157 1 559 . 1 1 61 61 GLY H H 1 7.967 0.02 . 1 . . . . 61 GLY H . 16157 1 560 . 1 1 61 61 GLY HA2 H 1 3.550 0.02 . 1 . . . . 61 GLY HA2 . 16157 1 561 . 1 1 61 61 GLY HA3 H 1 2.879 0.02 . 1 . . . . 61 GLY HA3 . 16157 1 562 . 1 1 61 61 GLY C C 13 175.339 0.05 . 1 . . . . 61 GLY C . 16157 1 563 . 1 1 61 61 GLY CA C 13 44.956 0.05 . 1 . . . . 61 GLY CA . 16157 1 564 . 1 1 61 61 GLY N N 15 108.692 0.05 . 1 . . . . 61 GLY N . 16157 1 565 . 1 1 62 62 ASN H H 1 8.507 0.02 . 1 . . . . 62 ASN H . 16157 1 566 . 1 1 62 62 ASN HA H 1 4.455 0.02 . 1 . . . . 62 ASN HA . 16157 1 567 . 1 1 62 62 ASN HB2 H 1 2.971 0.02 . 1 . . . . 62 ASN HB2 . 16157 1 568 . 1 1 62 62 ASN HB3 H 1 2.358 0.02 . 1 . . . . 62 ASN HB3 . 16157 1 569 . 1 1 62 62 ASN HD21 H 1 6.962 0.02 . 1 . . . . 62 ASN HD21 . 16157 1 570 . 1 1 62 62 ASN HD22 H 1 6.465 0.02 . 1 . . . . 62 ASN HD22 . 16157 1 571 . 1 1 62 62 ASN C C 13 172.217 0.05 . 1 . . . . 62 ASN C . 16157 1 572 . 1 1 62 62 ASN CA C 13 48.627 0.05 . 1 . . . . 62 ASN CA . 16157 1 573 . 1 1 62 62 ASN CB C 13 34.339 0.05 . 1 . . . . 62 ASN CB . 16157 1 574 . 1 1 62 62 ASN N N 15 120.625 0.05 . 1 . . . . 62 ASN N . 16157 1 575 . 1 1 62 62 ASN ND2 N 15 108.526 0.05 . 1 . . . . 62 ASN ND2 . 16157 1 576 . 1 1 63 63 TYR H H 1 6.994 0.02 . 1 . . . . 63 TYR H . 16157 1 577 . 1 1 63 63 TYR HA H 1 4.477 0.02 . 1 . . . . 63 TYR HA . 16157 1 578 . 1 1 63 63 TYR HB2 H 1 3.041 0.02 . 1 . . . . 63 TYR HB2 . 16157 1 579 . 1 1 63 63 TYR HB3 H 1 2.366 0.02 . 1 . . . . 63 TYR HB3 . 16157 1 580 . 1 1 63 63 TYR C C 13 172.042 0.05 . 1 . . . . 63 TYR C . 16157 1 581 . 1 1 63 63 TYR CA C 13 56.210 0.05 . 1 . . . . 63 TYR CA . 16157 1 582 . 1 1 63 63 TYR CB C 13 36.755 0.05 . 1 . . . . 63 TYR CB . 16157 1 583 . 1 1 63 63 TYR N N 15 116.333 0.05 . 1 . . . . 63 TYR N . 16157 1 584 . 1 1 64 64 VAL H H 1 8.841 0.02 . 1 . . . . 64 VAL H . 16157 1 585 . 1 1 64 64 VAL HA H 1 3.689 0.02 . 1 . . . . 64 VAL HA . 16157 1 586 . 1 1 64 64 VAL HB H 1 1.572 0.02 . 1 . . . . 64 VAL HB . 16157 1 587 . 1 1 64 64 VAL HG11 H 1 0.539 0.02 . 2 . . . . 64 VAL HG11 . 16157 1 588 . 1 1 64 64 VAL HG12 H 1 0.539 0.02 . 2 . . . . 64 VAL HG12 . 16157 1 589 . 1 1 64 64 VAL HG13 H 1 0.539 0.02 . 2 . . . . 64 VAL HG13 . 16157 1 590 . 1 1 64 64 VAL HG21 H 1 0.120 0.02 . 2 . . . . 64 VAL HG21 . 16157 1 591 . 1 1 64 64 VAL HG22 H 1 0.120 0.02 . 2 . . . . 64 VAL HG22 . 16157 1 592 . 1 1 64 64 VAL HG23 H 1 0.120 0.02 . 2 . . . . 64 VAL HG23 . 16157 1 593 . 1 1 64 64 VAL C C 13 175.531 0.05 . 1 . . . . 64 VAL C . 16157 1 594 . 1 1 64 64 VAL CA C 13 61.550 0.05 . 1 . . . . 64 VAL CA . 16157 1 595 . 1 1 64 64 VAL CB C 13 30.583 0.05 . 1 . . . . 64 VAL CB . 16157 1 596 . 1 1 64 64 VAL CG1 C 13 21.285 0.05 . 1 . . . . 64 VAL CG1 . 16157 1 597 . 1 1 64 64 VAL CG2 C 13 19.200 0.05 . 1 . . . . 64 VAL CG2 . 16157 1 598 . 1 1 64 64 VAL N N 15 123.889 0.05 . 1 . . . . 64 VAL N . 16157 1 599 . 1 1 65 65 THR H H 1 8.850 0.02 . 1 . . . . 65 THR H . 16157 1 600 . 1 1 65 65 THR HA H 1 4.210 0.02 . 1 . . . . 65 THR HA . 16157 1 601 . 1 1 65 65 THR HB H 1 3.931 0.02 . 1 . . . . 65 THR HB . 16157 1 602 . 1 1 65 65 THR HG21 H 1 0.930 0.02 . 2 . . . . 65 THR HG21 . 16157 1 603 . 1 1 65 65 THR HG22 H 1 0.930 0.02 . 2 . . . . 65 THR HG22 . 16157 1 604 . 1 1 65 65 THR HG23 H 1 0.930 0.02 . 2 . . . . 65 THR HG23 . 16157 1 605 . 1 1 65 65 THR C C 13 175.388 0.05 . 1 . . . . 65 THR C . 16157 1 606 . 1 1 65 65 THR CA C 13 60.109 0.05 . 1 . . . . 65 THR CA . 16157 1 607 . 1 1 65 65 THR CB C 13 66.710 0.05 . 1 . . . . 65 THR CB . 16157 1 608 . 1 1 65 65 THR CG2 C 13 20.020 0.05 . 1 . . . . 65 THR CG2 . 16157 1 609 . 1 1 65 65 THR N N 15 119.739 0.05 . 1 . . . . 65 THR N . 16157 1 610 . 1 1 66 66 GLY H H 1 6.907 0.02 . 1 . . . . 66 GLY H . 16157 1 611 . 1 1 66 66 GLY HA2 H 1 3.769 0.02 . 1 . . . . 66 GLY HA2 . 16157 1 612 . 1 1 66 66 GLY HA3 H 1 3.583 0.02 . 1 . . . . 66 GLY HA3 . 16157 1 613 . 1 1 66 66 GLY C C 13 173.131 0.05 . 1 . . . . 66 GLY C . 16157 1 614 . 1 1 66 66 GLY CA C 13 42.950 0.05 . 1 . . . . 66 GLY CA . 16157 1 615 . 1 1 66 66 GLY N N 15 108.712 0.05 . 1 . . . . 66 GLY N . 16157 1 616 . 1 1 67 67 LEU H H 1 7.723 0.02 . 1 . . . . 67 LEU H . 16157 1 617 . 1 1 67 67 LEU HA H 1 4.628 0.02 . 1 . . . . 67 LEU HA . 16157 1 618 . 1 1 67 67 LEU HB2 H 1 1.182 0.02 . 1 . . . . 67 LEU HB2 . 16157 1 619 . 1 1 67 67 LEU HB3 H 1 1.057 0.02 . 1 . . . . 67 LEU HB3 . 16157 1 620 . 1 1 67 67 LEU HD11 H 1 0.333 0.02 . 2 . . . . 67 LEU HD11 . 16157 1 621 . 1 1 67 67 LEU HD12 H 1 0.333 0.02 . 2 . . . . 67 LEU HD12 . 16157 1 622 . 1 1 67 67 LEU HD13 H 1 0.333 0.02 . 2 . . . . 67 LEU HD13 . 16157 1 623 . 1 1 67 67 LEU HD21 H 1 0.203 0.02 . 2 . . . . 67 LEU HD21 . 16157 1 624 . 1 1 67 67 LEU HD22 H 1 0.203 0.02 . 2 . . . . 67 LEU HD22 . 16157 1 625 . 1 1 67 67 LEU HD23 H 1 0.203 0.02 . 2 . . . . 67 LEU HD23 . 16157 1 626 . 1 1 67 67 LEU C C 13 167.522 0.05 . 1 . . . . 67 LEU C . 16157 1 627 . 1 1 67 67 LEU CA C 13 51.200 0.05 . 1 . . . . 67 LEU CA . 16157 1 628 . 1 1 67 67 LEU CB C 13 42.747 0.05 . 1 . . . . 67 LEU CB . 16157 1 629 . 1 1 67 67 LEU CD1 C 13 23.666 0.05 . 1 . . . . 67 LEU CD1 . 16157 1 630 . 1 1 67 67 LEU CD2 C 13 22.730 0.05 . 1 . . . . 67 LEU CD2 . 16157 1 631 . 1 1 67 67 LEU N N 15 118.448 0.05 . 1 . . . . 67 LEU N . 16157 1 632 . 1 1 68 68 HIS H H 1 8.003 0.02 . 1 . . . . 68 HIS H . 16157 1 633 . 1 1 68 68 HIS HA H 1 4.890 0.02 . 1 . . . . 68 HIS HA . 16157 1 634 . 1 1 68 68 HIS HB2 H 1 3.000 0.02 . 1 . . . . 68 HIS HB2 . 16157 1 635 . 1 1 68 68 HIS HB3 H 1 2.466 0.02 . 1 . . . . 68 HIS HB3 . 16157 1 636 . 1 1 68 68 HIS HD2 H 1 6.330 0.02 . 1 . . . . 68 HIS HD2 . 16157 1 637 . 1 1 68 68 HIS C C 13 174.161 0.05 . 1 . . . . 68 HIS C . 16157 1 638 . 1 1 68 68 HIS CA C 13 52.180 0.05 . 1 . . . . 68 HIS CA . 16157 1 639 . 1 1 68 68 HIS CB C 13 31.877 0.05 . 1 . . . . 68 HIS CB . 16157 1 640 . 1 1 68 68 HIS N N 15 116.650 0.05 . 1 . . . . 68 HIS N . 16157 1 641 . 1 1 69 69 THR H H 1 8.515 0.02 . 1 . . . . 69 THR H . 16157 1 642 . 1 1 69 69 THR HA H 1 4.808 0.02 . 1 . . . . 69 THR HA . 16157 1 643 . 1 1 69 69 THR HB H 1 4.213 0.02 . 1 . . . . 69 THR HB . 16157 1 644 . 1 1 69 69 THR HG21 H 1 1.188 0.02 . 2 . . . . 69 THR HG21 . 16157 1 645 . 1 1 69 69 THR HG22 H 1 1.188 0.02 . 2 . . . . 69 THR HG22 . 16157 1 646 . 1 1 69 69 THR HG23 H 1 1.188 0.02 . 2 . . . . 69 THR HG23 . 16157 1 647 . 1 1 69 69 THR C C 13 172.511 0.05 . 1 . . . . 69 THR C . 16157 1 648 . 1 1 69 69 THR CA C 13 60.130 0.05 . 1 . . . . 69 THR CA . 16157 1 649 . 1 1 69 69 THR CB C 13 67.840 0.05 . 1 . . . . 69 THR CB . 16157 1 650 . 1 1 69 69 THR CG2 C 13 20.470 0.05 . 1 . . . . 69 THR CG2 . 16157 1 651 . 1 1 69 69 THR N N 15 114.721 0.05 . 1 . . . . 69 THR N . 16157 1 652 . 1 1 70 70 CYS H H 1 7.731 0.02 . 1 . . . . 70 CYS H . 16157 1 653 . 1 1 70 70 CYS HA H 1 4.786 0.02 . 1 . . . . 70 CYS HA . 16157 1 654 . 1 1 70 70 CYS HB2 H 1 3.098 0.02 . 1 . . . . 70 CYS HB2 . 16157 1 655 . 1 1 70 70 CYS HB3 H 1 2.980 0.02 . 1 . . . . 70 CYS HB3 . 16157 1 656 . 1 1 70 70 CYS C C 13 172.053 0.05 . 1 . . . . 70 CYS C . 16157 1 657 . 1 1 70 70 CYS CA C 13 51.950 0.05 . 1 . . . . 70 CYS CA . 16157 1 658 . 1 1 70 70 CYS CB C 13 43.320 0.05 . 1 . . . . 70 CYS CB . 16157 1 659 . 1 1 70 70 CYS N N 15 117.575 0.05 . 1 . . . . 70 CYS N . 16157 1 660 . 1 1 71 71 ASP H H 1 8.370 0.02 . 1 . . . . 71 ASP H . 16157 1 661 . 1 1 71 71 ASP HA H 1 4.993 0.02 . 1 . . . . 71 ASP HA . 16157 1 662 . 1 1 71 71 ASP HB2 H 1 2.706 0.02 . 1 . . . . 71 ASP HB2 . 16157 1 663 . 1 1 71 71 ASP HB3 H 1 2.400 0.02 . 1 . . . . 71 ASP HB3 . 16157 1 664 . 1 1 71 71 ASP C C 13 169.692 0.05 . 1 . . . . 71 ASP C . 16157 1 665 . 1 1 71 71 ASP CA C 13 48.815 0.05 . 1 . . . . 71 ASP CA . 16157 1 666 . 1 1 71 71 ASP CB C 13 40.118 0.05 . 1 . . . . 71 ASP CB . 16157 1 667 . 1 1 71 71 ASP N N 15 120.975 0.05 . 1 . . . . 71 ASP N . 16157 1 668 . 1 1 72 72 PRO HA H 1 4.145 0.02 . 1 . . . . 72 PRO HA . 16157 1 669 . 1 1 72 72 PRO HB2 H 1 1.974 0.02 . 1 . . . . 72 PRO HB2 . 16157 1 670 . 1 1 72 72 PRO HB3 H 1 1.891 0.02 . 1 . . . . 72 PRO HB3 . 16157 1 671 . 1 1 72 72 PRO HD2 H 1 3.815 0.02 . 2 . . . . 72 PRO HD2 . 16157 1 672 . 1 1 72 72 PRO HD3 H 1 3.815 0.02 . 2 . . . . 72 PRO HD3 . 16157 1 673 . 1 1 72 72 PRO HG2 H 1 1.870 0.02 . 1 . . . . 72 PRO HG2 . 16157 1 674 . 1 1 72 72 PRO HG3 H 1 1.780 0.02 . 1 . . . . 72 PRO HG3 . 16157 1 675 . 1 1 72 72 PRO CA C 13 61.360 0.05 . 1 . . . . 72 PRO CA . 16157 1 676 . 1 1 72 72 PRO CB C 13 30.141 0.05 . 1 . . . . 72 PRO CB . 16157 1 677 . 1 1 72 72 PRO CD C 13 48.897 0.05 . 1 . . . . 72 PRO CD . 16157 1 678 . 1 1 72 72 PRO CG C 13 24.900 0.05 . 1 . . . . 72 PRO CG . 16157 1 679 . 1 1 73 73 ALA H H 1 8.169 0.02 . 1 . . . . 73 ALA H . 16157 1 680 . 1 1 73 73 ALA HA H 1 4.247 0.02 . 1 . . . . 73 ALA HA . 16157 1 681 . 1 1 73 73 ALA HB1 H 1 1.311 0.02 . 2 . . . . 73 ALA HB1 . 16157 1 682 . 1 1 73 73 ALA HB2 H 1 1.311 0.02 . 2 . . . . 73 ALA HB2 . 16157 1 683 . 1 1 73 73 ALA HB3 H 1 1.311 0.02 . 2 . . . . 73 ALA HB3 . 16157 1 684 . 1 1 73 73 ALA C C 13 174.353 0.05 . 1 . . . . 73 ALA C . 16157 1 685 . 1 1 73 73 ALA CA C 13 50.370 0.05 . 1 . . . . 73 ALA CA . 16157 1 686 . 1 1 73 73 ALA CB C 13 17.230 0.05 . 1 . . . . 73 ALA CB . 16157 1 687 . 1 1 73 73 ALA N N 15 122.390 0.05 . 1 . . . . 73 ALA N . 16157 1 688 . 1 1 74 74 THR H H 1 7.704 0.02 . 1 . . . . 74 THR H . 16157 1 689 . 1 1 74 74 THR C C 13 175.770 0.05 . 1 . . . . 74 THR C . 16157 1 690 . 1 1 74 74 THR CA C 13 57.794 0.05 . 1 . . . . 74 THR CA . 16157 1 691 . 1 1 74 74 THR CB C 13 67.994 0.05 . 1 . . . . 74 THR CB . 16157 1 692 . 1 1 74 74 THR N N 15 114.834 0.05 . 1 . . . . 74 THR N . 16157 1 693 . 1 1 75 75 PRO HA H 1 4.386 0.02 . 1 . . . . 75 PRO HA . 16157 1 694 . 1 1 75 75 PRO HB2 H 1 2.231 0.02 . 1 . . . . 75 PRO HB2 . 16157 1 695 . 1 1 75 75 PRO HB3 H 1 1.874 0.02 . 1 . . . . 75 PRO HB3 . 16157 1 696 . 1 1 75 75 PRO HD2 H 1 3.750 0.02 . 1 . . . . 75 PRO HD2 . 16157 1 697 . 1 1 75 75 PRO HD3 H 1 3.621 0.02 . 1 . . . . 75 PRO HD3 . 16157 1 698 . 1 1 75 75 PRO HG2 H 1 1.935 0.02 . 2 . . . . 75 PRO HG2 . 16157 1 699 . 1 1 75 75 PRO HG3 H 1 1.935 0.02 . 2 . . . . 75 PRO HG3 . 16157 1 700 . 1 1 75 75 PRO CA C 13 61.440 0.05 . 1 . . . . 75 PRO CA . 16157 1 701 . 1 1 75 75 PRO CB C 13 30.088 0.05 . 1 . . . . 75 PRO CB . 16157 1 702 . 1 1 75 75 PRO CD C 13 48.997 0.05 . 1 . . . . 75 PRO CD . 16157 1 703 . 1 1 75 75 PRO CG C 13 25.430 0.05 . 1 . . . . 75 PRO CG . 16157 1 704 . 1 1 76 76 SER H H 1 8.209 0.02 . 1 . . . . 76 SER H . 16157 1 705 . 1 1 76 76 SER HA H 1 4.373 0.02 . 1 . . . . 76 SER HA . 16157 1 706 . 1 1 76 76 SER HB2 H 1 3.782 0.02 . 2 . . . . 76 SER HB2 . 16157 1 707 . 1 1 76 76 SER HB3 H 1 3.782 0.02 . 2 . . . . 76 SER HB3 . 16157 1 708 . 1 1 76 76 SER C C 13 175.051 0.05 . 1 . . . . 76 SER C . 16157 1 709 . 1 1 76 76 SER CA C 13 56.360 0.05 . 1 . . . . 76 SER CA . 16157 1 710 . 1 1 76 76 SER CB C 13 61.939 0.05 . 1 . . . . 76 SER CB . 16157 1 711 . 1 1 76 76 SER N N 15 115.319 0.05 . 1 . . . . 76 SER N . 16157 1 712 . 1 1 77 77 GLY H H 1 8.124 0.02 . 1 . . . . 77 GLY H . 16157 1 713 . 1 1 77 77 GLY HA2 H 1 4.093 0.02 . 1 . . . . 77 GLY HA2 . 16157 1 714 . 1 1 77 77 GLY HA3 H 1 3.577 0.02 . 1 . . . . 77 GLY HA3 . 16157 1 715 . 1 1 77 77 GLY C C 13 173.087 0.05 . 1 . . . . 77 GLY C . 16157 1 716 . 1 1 77 77 GLY CA C 13 43.555 0.05 . 1 . . . . 77 GLY CA . 16157 1 717 . 1 1 77 77 GLY N N 15 110.791 0.05 . 1 . . . . 77 GLY N . 16157 1 718 . 1 1 78 78 VAL H H 1 7.318 0.02 . 1 . . . . 78 VAL H . 16157 1 719 . 1 1 78 78 VAL HA H 1 3.989 0.02 . 1 . . . . 78 VAL HA . 16157 1 720 . 1 1 78 78 VAL HB H 1 1.979 0.02 . 1 . . . . 78 VAL HB . 16157 1 721 . 1 1 78 78 VAL HG11 H 1 0.785 0.02 . 2 . . . . 78 VAL HG11 . 16157 1 722 . 1 1 78 78 VAL HG12 H 1 0.785 0.02 . 2 . . . . 78 VAL HG12 . 16157 1 723 . 1 1 78 78 VAL HG13 H 1 0.785 0.02 . 2 . . . . 78 VAL HG13 . 16157 1 724 . 1 1 78 78 VAL HG21 H 1 0.744 0.02 . 2 . . . . 78 VAL HG21 . 16157 1 725 . 1 1 78 78 VAL HG22 H 1 0.744 0.02 . 2 . . . . 78 VAL HG22 . 16157 1 726 . 1 1 78 78 VAL HG23 H 1 0.744 0.02 . 2 . . . . 78 VAL HG23 . 16157 1 727 . 1 1 78 78 VAL C C 13 171.243 0.05 . 1 . . . . 78 VAL C . 16157 1 728 . 1 1 78 78 VAL CA C 13 61.449 0.05 . 1 . . . . 78 VAL CA . 16157 1 729 . 1 1 78 78 VAL CB C 13 31.340 0.05 . 1 . . . . 78 VAL CB . 16157 1 730 . 1 1 78 78 VAL CG1 C 13 19.600 0.05 . 1 . . . . 78 VAL CG1 . 16157 1 731 . 1 1 78 78 VAL CG2 C 13 17.862 0.05 . 1 . . . . 78 VAL CG2 . 16157 1 732 . 1 1 78 78 VAL N N 15 122.088 0.05 . 1 . . . . 78 VAL N . 16157 1 stop_ save_