data_19539 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19539 _Entry.Title ; 1H, 13C, 15N chemical shifts assignments of streptomyces virginiae VirA acp5b ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-07 _Entry.Accession_date 2013-10-07 _Entry.Last_release_date 2014-06-02 _Entry.Original_release_date 2014-06-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jack Davison . . . 19539 2 Jonathan Dorival . . . 19539 3 M Rabeharindranto . Hery . 19539 4 Hortense Mazon . . . 19539 5 Benjamin Chagot . . . 19539 6 Arnaud Gruez . . . 19539 7 Kira Weissman . J. . 19539 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19539 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 357 19539 '15N chemical shifts' 93 19539 '1H chemical shifts' 591 19539 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 . . 2014-06-02 2013-10-07 original author . 19539 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4ca3 . 19539 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19539 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H, 13C, 15N chemical shifts assignments of streptomyces virginiae VirA acp5b' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jack Davison . . . 19539 1 2 Jonathan Dorival . . . 19539 1 3 M Rabeharindranto . Hery . 19539 1 4 Hortense Mazon . . . 19539 1 5 Benjamin Chagot . . . 19539 1 6 Arnaud Gruez . . . 19539 1 7 Kira Weissman . J. . 19539 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'acyl carrier protein' 19539 1 'polyketide synthase' 19539 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19539 _Assembly.ID 1 _Assembly.Name acp5b _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 . _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 acp5b 1 $acp5b A . yes native no no . . . 19539 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 4ca3 . . 'solution NMR' . . . 19539 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acp5b _Entity.Sf_category entity _Entity.Sf_framecode acp5b _Entity.Entry_ID 19539 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name acp5b _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 ; GPGSAVAVDPAPVARALREE LARTLYCEPGDIDDEASFNT LGLDSILGVEFVAFVNQTYG LDEKAGILYDHPSLAALSRH VAGRAAPV ; _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _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 yes PDB . . . . . . . . . . . . . . . . . 19539 1 2 no PDB 4CA3 . "Solution Structure Of Streptomyces Virginiae Vira Acp5b" . . . . . 100.00 88 100.00 100.00 1.66e-54 . . . . 19539 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 . GLY . 19539 1 2 . PRO . 19539 1 3 . GLY . 19539 1 4 . SER . 19539 1 5 . ALA . 19539 1 6 . VAL . 19539 1 7 . ALA . 19539 1 8 . VAL . 19539 1 9 . ASP . 19539 1 10 . PRO . 19539 1 11 . ALA . 19539 1 12 . PRO . 19539 1 13 . VAL . 19539 1 14 . ALA . 19539 1 15 . ARG . 19539 1 16 . ALA . 19539 1 17 . LEU . 19539 1 18 . ARG . 19539 1 19 . GLU . 19539 1 20 . GLU . 19539 1 21 . LEU . 19539 1 22 . ALA . 19539 1 23 . ARG . 19539 1 24 . THR . 19539 1 25 . LEU . 19539 1 26 . TYR . 19539 1 27 . CYS . 19539 1 28 . GLU . 19539 1 29 . PRO . 19539 1 30 . GLY . 19539 1 31 . ASP . 19539 1 32 . ILE . 19539 1 33 . ASP . 19539 1 34 . ASP . 19539 1 35 . GLU . 19539 1 36 . ALA . 19539 1 37 . SER . 19539 1 38 . PHE . 19539 1 39 . ASN . 19539 1 40 . THR . 19539 1 41 . LEU . 19539 1 42 . GLY . 19539 1 43 . LEU . 19539 1 44 . ASP . 19539 1 45 . SER . 19539 1 46 . ILE . 19539 1 47 . LEU . 19539 1 48 . GLY . 19539 1 49 . VAL . 19539 1 50 . GLU . 19539 1 51 . PHE . 19539 1 52 . VAL . 19539 1 53 . ALA . 19539 1 54 . PHE . 19539 1 55 . VAL . 19539 1 56 . ASN . 19539 1 57 . GLN . 19539 1 58 . THR . 19539 1 59 . TYR . 19539 1 60 . GLY . 19539 1 61 . LEU . 19539 1 62 . ASP . 19539 1 63 . GLU . 19539 1 64 . LYS . 19539 1 65 . ALA . 19539 1 66 . GLY . 19539 1 67 . ILE . 19539 1 68 . LEU . 19539 1 69 . TYR . 19539 1 70 . ASP . 19539 1 71 . HIS . 19539 1 72 . PRO . 19539 1 73 . SER . 19539 1 74 . LEU . 19539 1 75 . ALA . 19539 1 76 . ALA . 19539 1 77 . LEU . 19539 1 78 . SER . 19539 1 79 . ARG . 19539 1 80 . HIS . 19539 1 81 . VAL . 19539 1 82 . ALA . 19539 1 83 . GLY . 19539 1 84 . ARG . 19539 1 85 . ALA . 19539 1 86 . ALA . 19539 1 87 . PRO . 19539 1 88 . VAL . 19539 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19539 1 . PRO 2 2 19539 1 . GLY 3 3 19539 1 . SER 4 4 19539 1 . ALA 5 5 19539 1 . VAL 6 6 19539 1 . ALA 7 7 19539 1 . VAL 8 8 19539 1 . ASP 9 9 19539 1 . PRO 10 10 19539 1 . ALA 11 11 19539 1 . PRO 12 12 19539 1 . VAL 13 13 19539 1 . ALA 14 14 19539 1 . ARG 15 15 19539 1 . ALA 16 16 19539 1 . LEU 17 17 19539 1 . ARG 18 18 19539 1 . GLU 19 19 19539 1 . GLU 20 20 19539 1 . LEU 21 21 19539 1 . ALA 22 22 19539 1 . ARG 23 23 19539 1 . THR 24 24 19539 1 . LEU 25 25 19539 1 . TYR 26 26 19539 1 . CYS 27 27 19539 1 . GLU 28 28 19539 1 . PRO 29 29 19539 1 . GLY 30 30 19539 1 . ASP 31 31 19539 1 . ILE 32 32 19539 1 . ASP 33 33 19539 1 . ASP 34 34 19539 1 . GLU 35 35 19539 1 . ALA 36 36 19539 1 . SER 37 37 19539 1 . PHE 38 38 19539 1 . ASN 39 39 19539 1 . THR 40 40 19539 1 . LEU 41 41 19539 1 . GLY 42 42 19539 1 . LEU 43 43 19539 1 . ASP 44 44 19539 1 . SER 45 45 19539 1 . ILE 46 46 19539 1 . LEU 47 47 19539 1 . GLY 48 48 19539 1 . VAL 49 49 19539 1 . GLU 50 50 19539 1 . PHE 51 51 19539 1 . VAL 52 52 19539 1 . ALA 53 53 19539 1 . PHE 54 54 19539 1 . VAL 55 55 19539 1 . ASN 56 56 19539 1 . GLN 57 57 19539 1 . THR 58 58 19539 1 . TYR 59 59 19539 1 . GLY 60 60 19539 1 . LEU 61 61 19539 1 . ASP 62 62 19539 1 . GLU 63 63 19539 1 . LYS 64 64 19539 1 . ALA 65 65 19539 1 . GLY 66 66 19539 1 . ILE 67 67 19539 1 . LEU 68 68 19539 1 . TYR 69 69 19539 1 . ASP 70 70 19539 1 . HIS 71 71 19539 1 . PRO 72 72 19539 1 . SER 73 73 19539 1 . LEU 74 74 19539 1 . ALA 75 75 19539 1 . ALA 76 76 19539 1 . LEU 77 77 19539 1 . SER 78 78 19539 1 . ARG 79 79 19539 1 . HIS 80 80 19539 1 . VAL 81 81 19539 1 . ALA 82 82 19539 1 . GLY 83 83 19539 1 . ARG 84 84 19539 1 . ALA 85 85 19539 1 . ALA 86 86 19539 1 . PRO 87 87 19539 1 . VAL 88 88 19539 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 19539 _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 $acp5b . 1961 organism . 'Streptomyces virginiae' 'Streptomyces virginiae' . . Bacteria . Streptomyces virginiae . . . . . . . . . . . . . . . . . . . . . 19539 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 19539 _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 $acp5b . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . 'pBG102 (pET27 derivative)' . . . . . . 19539 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19539 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 acp5b '[U-99% 13C; U-99% 15N]' . . 1 $acp5b . . 1 . . mM . . . . 19539 1 2 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 19539 1 3 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 19539 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19539 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19539 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19539 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 19539 1 pH 6 . pH 19539 1 pressure 1 . atm 19539 1 temperature 298 . K 19539 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19539 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19539 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19539 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19539 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19539 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19539 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19539 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19539 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19539 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19539 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19539 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19539 4 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 19539 _Software.ID 5 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19539 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19539 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19539 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 19539 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 600 . . . 19539 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 19539 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 4 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 5 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 6 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 7 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 8 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 9 '3D HNHA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 10 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 11 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19539 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19539 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19539 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449528 . . . . . . . . . 19539 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 19539 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 19539 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 19539 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 . 19539 1 2 '2D 1H-13C HSQC' 1 $sample_1 . 19539 1 3 '2D 1H-1H TOCSY' 1 $sample_1 . 19539 1 4 '2D 1H-1H NOESY' 1 $sample_1 . 19539 1 5 '3D CBCA(CO)NH' 1 $sample_1 . 19539 1 6 '3D HNCO' 1 $sample_1 . 19539 1 7 '3D HNCACB' 1 $sample_1 . 19539 1 8 '3D HCCH-TOCSY' 1 $sample_1 . 19539 1 9 '3D HNHA' 1 $sample_1 . 19539 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HA H 1 4.493 0.003 . 1 . . . . 2 PRO HA . 19539 1 2 . 1 1 2 2 PRO HB2 H 1 2.013 0.002 . 2 . . . . 2 PRO HB2 . 19539 1 3 . 1 1 2 2 PRO HB3 H 1 2.322 0.003 . 2 . . . . 2 PRO HB3 . 19539 1 4 . 1 1 2 2 PRO HG2 H 1 2.055 0.011 . 2 . . . . 2 PRO HG2 . 19539 1 5 . 1 1 2 2 PRO HG3 H 1 2.055 0.011 . 2 . . . . 2 PRO HG3 . 19539 1 6 . 1 1 2 2 PRO HD2 H 1 3.584 0.004 . 2 . . . . 2 PRO HD2 . 19539 1 7 . 1 1 2 2 PRO HD3 H 1 3.611 0.005 . 2 . . . . 2 PRO HD3 . 19539 1 8 . 1 1 2 2 PRO C C 13 177.549 0.000 . 1 . . . . 2 PRO C . 19539 1 9 . 1 1 2 2 PRO CA C 13 63.408 0.074 . 1 . . . . 2 PRO CA . 19539 1 10 . 1 1 2 2 PRO CB C 13 32.206 0.044 . 1 . . . . 2 PRO CB . 19539 1 11 . 1 1 2 2 PRO CG C 13 27.110 0.078 . 1 . . . . 2 PRO CG . 19539 1 12 . 1 1 2 2 PRO CD C 13 49.762 0.044 . 1 . . . . 2 PRO CD . 19539 1 13 . 1 1 3 3 GLY H H 1 8.669 0.002 . 1 . . . . 3 GLY H . 19539 1 14 . 1 1 3 3 GLY HA2 H 1 4.002 0.012 . 2 . . . . 3 GLY HA2 . 19539 1 15 . 1 1 3 3 GLY HA3 H 1 4.002 0.012 . 2 . . . . 3 GLY HA3 . 19539 1 16 . 1 1 3 3 GLY C C 13 174.225 0.000 . 1 . . . . 3 GLY C . 19539 1 17 . 1 1 3 3 GLY CA C 13 45.321 0.055 . 1 . . . . 3 GLY CA . 19539 1 18 . 1 1 3 3 GLY N N 15 110.107 0.010 . 1 . . . . 3 GLY N . 19539 1 19 . 1 1 4 4 SER H H 1 8.164 0.002 . 1 . . . . 4 SER H . 19539 1 20 . 1 1 4 4 SER HA H 1 4.453 0.007 . 1 . . . . 4 SER HA . 19539 1 21 . 1 1 4 4 SER HB2 H 1 3.873 0.004 . 2 . . . . 4 SER HB2 . 19539 1 22 . 1 1 4 4 SER HB3 H 1 3.873 0.004 . 2 . . . . 4 SER HB3 . 19539 1 23 . 1 1 4 4 SER C C 13 174.254 0.000 . 1 . . . . 4 SER C . 19539 1 24 . 1 1 4 4 SER CA C 13 58.352 0.105 . 1 . . . . 4 SER CA . 19539 1 25 . 1 1 4 4 SER CB C 13 64.014 0.184 . 1 . . . . 4 SER CB . 19539 1 26 . 1 1 4 4 SER N N 15 115.648 0.011 . 1 . . . . 4 SER N . 19539 1 27 . 1 1 5 5 ALA H H 1 8.407 0.003 . 1 . . . . 5 ALA H . 19539 1 28 . 1 1 5 5 ALA HA H 1 4.375 0.007 . 1 . . . . 5 ALA HA . 19539 1 29 . 1 1 5 5 ALA HB1 H 1 1.387 0.003 . 1 . . . . 5 ALA QB . 19539 1 30 . 1 1 5 5 ALA HB2 H 1 1.387 0.003 . 1 . . . . 5 ALA QB . 19539 1 31 . 1 1 5 5 ALA HB3 H 1 1.387 0.003 . 1 . . . . 5 ALA QB . 19539 1 32 . 1 1 5 5 ALA C C 13 177.572 0.000 . 1 . . . . 5 ALA C . 19539 1 33 . 1 1 5 5 ALA CA C 13 52.689 0.141 . 1 . . . . 5 ALA CA . 19539 1 34 . 1 1 5 5 ALA CB C 13 19.340 0.055 . 1 . . . . 5 ALA CB . 19539 1 35 . 1 1 5 5 ALA N N 15 126.276 0.053 . 1 . . . . 5 ALA N . 19539 1 36 . 1 1 6 6 VAL H H 1 8.075 0.004 . 1 . . . . 6 VAL H . 19539 1 37 . 1 1 6 6 VAL HA H 1 4.098 0.009 . 1 . . . . 6 VAL HA . 19539 1 38 . 1 1 6 6 VAL HB H 1 2.049 0.004 . 1 . . . . 6 VAL HB . 19539 1 39 . 1 1 6 6 VAL HG11 H 1 0.935 0.001 . 2 . . . . 6 VAL QG1 . 19539 1 40 . 1 1 6 6 VAL HG12 H 1 0.935 0.001 . 2 . . . . 6 VAL QG1 . 19539 1 41 . 1 1 6 6 VAL HG13 H 1 0.935 0.001 . 2 . . . . 6 VAL QG1 . 19539 1 42 . 1 1 6 6 VAL HG21 H 1 0.935 0.002 . 2 . . . . 6 VAL QG2 . 19539 1 43 . 1 1 6 6 VAL HG22 H 1 0.935 0.002 . 2 . . . . 6 VAL QG2 . 19539 1 44 . 1 1 6 6 VAL HG23 H 1 0.935 0.002 . 2 . . . . 6 VAL QG2 . 19539 1 45 . 1 1 6 6 VAL C C 13 175.657 0.000 . 1 . . . . 6 VAL C . 19539 1 46 . 1 1 6 6 VAL CA C 13 62.003 0.072 . 1 . . . . 6 VAL CA . 19539 1 47 . 1 1 6 6 VAL CB C 13 32.907 0.071 . 1 . . . . 6 VAL CB . 19539 1 48 . 1 1 6 6 VAL CG1 C 13 20.946 0.000 . 1 . . . . 6 VAL CG1 . 19539 1 49 . 1 1 6 6 VAL CG2 C 13 20.957 0.059 . 1 . . . . 6 VAL CG2 . 19539 1 50 . 1 1 6 6 VAL N N 15 119.379 0.017 . 1 . . . . 6 VAL N . 19539 1 51 . 1 1 7 7 ALA H H 1 8.345 0.005 . 1 . . . . 7 ALA H . 19539 1 52 . 1 1 7 7 ALA HA H 1 4.366 0.006 . 1 . . . . 7 ALA HA . 19539 1 53 . 1 1 7 7 ALA HB1 H 1 1.365 0.002 . 1 . . . . 7 ALA QB . 19539 1 54 . 1 1 7 7 ALA HB2 H 1 1.365 0.002 . 1 . . . . 7 ALA QB . 19539 1 55 . 1 1 7 7 ALA HB3 H 1 1.365 0.002 . 1 . . . . 7 ALA QB . 19539 1 56 . 1 1 7 7 ALA C C 13 177.341 0.000 . 1 . . . . 7 ALA C . 19539 1 57 . 1 1 7 7 ALA CA C 13 52.285 0.092 . 1 . . . . 7 ALA CA . 19539 1 58 . 1 1 7 7 ALA CB C 13 19.503 0.053 . 1 . . . . 7 ALA CB . 19539 1 59 . 1 1 7 7 ALA N N 15 128.113 0.011 . 1 . . . . 7 ALA N . 19539 1 60 . 1 1 8 8 VAL H H 1 8.115 0.003 . 1 . . . . 8 VAL H . 19539 1 61 . 1 1 8 8 VAL HA H 1 4.025 0.003 . 1 . . . . 8 VAL HA . 19539 1 62 . 1 1 8 8 VAL HB H 1 1.978 0.006 . 1 . . . . 8 VAL HB . 19539 1 63 . 1 1 8 8 VAL HG11 H 1 0.894 0.004 . 2 . . . . 8 VAL QG1 . 19539 1 64 . 1 1 8 8 VAL HG12 H 1 0.894 0.004 . 2 . . . . 8 VAL QG1 . 19539 1 65 . 1 1 8 8 VAL HG13 H 1 0.894 0.004 . 2 . . . . 8 VAL QG1 . 19539 1 66 . 1 1 8 8 VAL HG21 H 1 0.808 0.005 . 2 . . . . 8 VAL QG2 . 19539 1 67 . 1 1 8 8 VAL HG22 H 1 0.808 0.005 . 2 . . . . 8 VAL QG2 . 19539 1 68 . 1 1 8 8 VAL HG23 H 1 0.808 0.005 . 2 . . . . 8 VAL QG2 . 19539 1 69 . 1 1 8 8 VAL C C 13 175.061 0.000 . 1 . . . . 8 VAL C . 19539 1 70 . 1 1 8 8 VAL CA C 13 61.836 0.058 . 1 . . . . 8 VAL CA . 19539 1 71 . 1 1 8 8 VAL CB C 13 32.903 0.094 . 1 . . . . 8 VAL CB . 19539 1 72 . 1 1 8 8 VAL CG1 C 13 20.925 0.091 . 1 . . . . 8 VAL CG1 . 19539 1 73 . 1 1 8 8 VAL CG2 C 13 21.319 0.086 . 1 . . . . 8 VAL CG2 . 19539 1 74 . 1 1 8 8 VAL N N 15 120.102 0.025 . 1 . . . . 8 VAL N . 19539 1 75 . 1 1 9 9 ASP H H 1 8.400 0.003 . 1 . . . . 9 ASP H . 19539 1 76 . 1 1 9 9 ASP HA H 1 4.930 0.003 . 1 . . . . 9 ASP HA . 19539 1 77 . 1 1 9 9 ASP HB2 H 1 2.636 0.011 . 2 . . . . 9 ASP HB2 . 19539 1 78 . 1 1 9 9 ASP HB3 H 1 2.839 0.004 . 2 . . . . 9 ASP HB3 . 19539 1 79 . 1 1 9 9 ASP CA C 13 50.961 0.039 . 1 . . . . 9 ASP CA . 19539 1 80 . 1 1 9 9 ASP CB C 13 41.962 0.081 . 1 . . . . 9 ASP CB . 19539 1 81 . 1 1 9 9 ASP N N 15 126.054 0.020 . 1 . . . . 9 ASP N . 19539 1 82 . 1 1 10 10 PRO HA H 1 4.284 0.005 . 1 . . . . 10 PRO HA . 19539 1 83 . 1 1 10 10 PRO HB2 H 1 1.906 0.003 . 2 . . . . 10 PRO HB2 . 19539 1 84 . 1 1 10 10 PRO HB3 H 1 1.993 0.013 . 2 . . . . 10 PRO HB3 . 19539 1 85 . 1 1 10 10 PRO HG2 H 1 1.899 0.001 . 2 . . . . 10 PRO HG2 . 19539 1 86 . 1 1 10 10 PRO HG3 H 1 2.023 0.008 . 2 . . . . 10 PRO HG3 . 19539 1 87 . 1 1 10 10 PRO HD2 H 1 3.994 0.006 . 2 . . . . 10 PRO HD2 . 19539 1 88 . 1 1 10 10 PRO HD3 H 1 3.994 0.006 . 2 . . . . 10 PRO HD3 . 19539 1 89 . 1 1 10 10 PRO C C 13 177.195 0.000 . 1 . . . . 10 PRO C . 19539 1 90 . 1 1 10 10 PRO CA C 13 63.192 0.123 . 1 . . . . 10 PRO CA . 19539 1 91 . 1 1 10 10 PRO CB C 13 32.212 0.086 . 1 . . . . 10 PRO CB . 19539 1 92 . 1 1 10 10 PRO CG C 13 26.792 0.068 . 1 . . . . 10 PRO CG . 19539 1 93 . 1 1 10 10 PRO CD C 13 50.573 0.084 . 1 . . . . 10 PRO CD . 19539 1 94 . 1 1 11 11 ALA H H 1 8.456 0.007 . 1 . . . . 11 ALA H . 19539 1 95 . 1 1 11 11 ALA HA H 1 4.369 0.004 . 1 . . . . 11 ALA HA . 19539 1 96 . 1 1 11 11 ALA HB1 H 1 1.524 0.006 . 1 . . . . 11 ALA QB . 19539 1 97 . 1 1 11 11 ALA HB2 H 1 1.524 0.006 . 1 . . . . 11 ALA QB . 19539 1 98 . 1 1 11 11 ALA HB3 H 1 1.524 0.006 . 1 . . . . 11 ALA QB . 19539 1 99 . 1 1 11 11 ALA CA C 13 56.814 0.126 . 1 . . . . 11 ALA CA . 19539 1 100 . 1 1 11 11 ALA CB C 13 16.190 0.059 . 1 . . . . 11 ALA CB . 19539 1 101 . 1 1 11 11 ALA N N 15 124.010 0.033 . 1 . . . . 11 ALA N . 19539 1 102 . 1 1 12 12 PRO HA H 1 4.369 0.002 . 1 . . . . 12 PRO HA . 19539 1 103 . 1 1 12 12 PRO HB2 H 1 1.958 0.006 . 2 . . . . 12 PRO HB2 . 19539 1 104 . 1 1 12 12 PRO HB3 H 1 2.406 0.006 . 2 . . . . 12 PRO HB3 . 19539 1 105 . 1 1 12 12 PRO HG2 H 1 2.019 0.006 . 2 . . . . 12 PRO HG2 . 19539 1 106 . 1 1 12 12 PRO HG3 H 1 2.156 0.006 . 2 . . . . 12 PRO HG3 . 19539 1 107 . 1 1 12 12 PRO HD2 H 1 3.600 0.007 . 2 . . . . 12 PRO HD2 . 19539 1 108 . 1 1 12 12 PRO HD3 H 1 3.806 0.006 . 2 . . . . 12 PRO HD3 . 19539 1 109 . 1 1 12 12 PRO C C 13 179.909 0.000 . 1 . . . . 12 PRO C . 19539 1 110 . 1 1 12 12 PRO CA C 13 65.842 0.121 . 1 . . . . 12 PRO CA . 19539 1 111 . 1 1 12 12 PRO CB C 13 31.343 0.114 . 1 . . . . 12 PRO CB . 19539 1 112 . 1 1 12 12 PRO CG C 13 28.444 0.113 . 1 . . . . 12 PRO CG . 19539 1 113 . 1 1 12 12 PRO CD C 13 50.119 0.062 . 1 . . . . 12 PRO CD . 19539 1 114 . 1 1 13 13 VAL H H 1 7.018 0.003 . 1 . . . . 13 VAL H . 19539 1 115 . 1 1 13 13 VAL HA H 1 4.110 0.004 . 1 . . . . 13 VAL HA . 19539 1 116 . 1 1 13 13 VAL HB H 1 2.129 0.003 . 1 . . . . 13 VAL HB . 19539 1 117 . 1 1 13 13 VAL HG11 H 1 0.756 0.011 . 2 . . . . 13 VAL QG1 . 19539 1 118 . 1 1 13 13 VAL HG12 H 1 0.756 0.011 . 2 . . . . 13 VAL QG1 . 19539 1 119 . 1 1 13 13 VAL HG13 H 1 0.756 0.011 . 2 . . . . 13 VAL QG1 . 19539 1 120 . 1 1 13 13 VAL HG21 H 1 0.791 0.006 . 2 . . . . 13 VAL QG2 . 19539 1 121 . 1 1 13 13 VAL HG22 H 1 0.791 0.006 . 2 . . . . 13 VAL QG2 . 19539 1 122 . 1 1 13 13 VAL HG23 H 1 0.791 0.006 . 2 . . . . 13 VAL QG2 . 19539 1 123 . 1 1 13 13 VAL C C 13 177.226 0.000 . 1 . . . . 13 VAL C . 19539 1 124 . 1 1 13 13 VAL CA C 13 64.862 0.080 . 1 . . . . 13 VAL CA . 19539 1 125 . 1 1 13 13 VAL CB C 13 31.902 0.052 . 1 . . . . 13 VAL CB . 19539 1 126 . 1 1 13 13 VAL CG1 C 13 21.087 0.004 . 1 . . . . 13 VAL CG1 . 19539 1 127 . 1 1 13 13 VAL CG2 C 13 21.697 0.053 . 1 . . . . 13 VAL CG2 . 19539 1 128 . 1 1 13 13 VAL N N 15 119.668 0.039 . 1 . . . . 13 VAL N . 19539 1 129 . 1 1 14 14 ALA H H 1 8.603 0.005 . 1 . . . . 14 ALA H . 19539 1 130 . 1 1 14 14 ALA HA H 1 4.085 0.005 . 1 . . . . 14 ALA HA . 19539 1 131 . 1 1 14 14 ALA HB1 H 1 1.464 0.007 . 1 . . . . 14 ALA QB . 19539 1 132 . 1 1 14 14 ALA HB2 H 1 1.464 0.007 . 1 . . . . 14 ALA QB . 19539 1 133 . 1 1 14 14 ALA HB3 H 1 1.464 0.007 . 1 . . . . 14 ALA QB . 19539 1 134 . 1 1 14 14 ALA C C 13 179.673 0.000 . 1 . . . . 14 ALA C . 19539 1 135 . 1 1 14 14 ALA CA C 13 55.863 0.073 . 1 . . . . 14 ALA CA . 19539 1 136 . 1 1 14 14 ALA CB C 13 17.661 0.104 . 1 . . . . 14 ALA CB . 19539 1 137 . 1 1 14 14 ALA N N 15 122.235 0.043 . 1 . . . . 14 ALA N . 19539 1 138 . 1 1 15 15 ARG H H 1 8.030 0.005 . 1 . . . . 15 ARG H . 19539 1 139 . 1 1 15 15 ARG HA H 1 4.073 0.006 . 1 . . . . 15 ARG HA . 19539 1 140 . 1 1 15 15 ARG HB2 H 1 1.912 0.001 . 2 . . . . 15 ARG HB2 . 19539 1 141 . 1 1 15 15 ARG HB3 H 1 1.940 0.006 . 2 . . . . 15 ARG HB3 . 19539 1 142 . 1 1 15 15 ARG HG2 H 1 1.614 0.006 . 2 . . . . 15 ARG HG2 . 19539 1 143 . 1 1 15 15 ARG HG3 H 1 1.758 0.010 . 2 . . . . 15 ARG HG3 . 19539 1 144 . 1 1 15 15 ARG HD2 H 1 3.237 0.010 . 2 . . . . 15 ARG HD2 . 19539 1 145 . 1 1 15 15 ARG HD3 H 1 3.237 0.010 . 2 . . . . 15 ARG HD3 . 19539 1 146 . 1 1 15 15 ARG HE H 1 7.465 0.000 . 1 . . . . 15 ARG HE . 19539 1 147 . 1 1 15 15 ARG C C 13 178.176 0.000 . 1 . . . . 15 ARG C . 19539 1 148 . 1 1 15 15 ARG CA C 13 59.807 0.073 . 1 . . . . 15 ARG CA . 19539 1 149 . 1 1 15 15 ARG CB C 13 30.134 0.119 . 1 . . . . 15 ARG CB . 19539 1 150 . 1 1 15 15 ARG CG C 13 27.234 0.055 . 1 . . . . 15 ARG CG . 19539 1 151 . 1 1 15 15 ARG CD C 13 43.609 0.059 . 1 . . . . 15 ARG CD . 19539 1 152 . 1 1 15 15 ARG N N 15 116.094 0.036 . 1 . . . . 15 ARG N . 19539 1 153 . 1 1 15 15 ARG NE N 15 84.809 0.000 . 1 . . . . 15 ARG NE . 19539 1 154 . 1 1 16 16 ALA H H 1 7.644 0.005 . 1 . . . . 16 ALA H . 19539 1 155 . 1 1 16 16 ALA HA H 1 4.299 0.004 . 1 . . . . 16 ALA HA . 19539 1 156 . 1 1 16 16 ALA HB1 H 1 1.780 0.003 . 1 . . . . 16 ALA QB . 19539 1 157 . 1 1 16 16 ALA HB2 H 1 1.780 0.003 . 1 . . . . 16 ALA QB . 19539 1 158 . 1 1 16 16 ALA HB3 H 1 1.780 0.003 . 1 . . . . 16 ALA QB . 19539 1 159 . 1 1 16 16 ALA C C 13 182.103 0.000 . 1 . . . . 16 ALA C . 19539 1 160 . 1 1 16 16 ALA CA C 13 55.391 0.101 . 1 . . . . 16 ALA CA . 19539 1 161 . 1 1 16 16 ALA CB C 13 18.551 0.051 . 1 . . . . 16 ALA CB . 19539 1 162 . 1 1 16 16 ALA N N 15 121.791 0.030 . 1 . . . . 16 ALA N . 19539 1 163 . 1 1 17 17 LEU H H 1 8.974 0.005 . 1 . . . . 17 LEU H . 19539 1 164 . 1 1 17 17 LEU HA H 1 4.302 0.003 . 1 . . . . 17 LEU HA . 19539 1 165 . 1 1 17 17 LEU HB2 H 1 1.632 0.006 . 2 . . . . 17 LEU HB2 . 19539 1 166 . 1 1 17 17 LEU HB3 H 1 2.175 0.007 . 2 . . . . 17 LEU HB3 . 19539 1 167 . 1 1 17 17 LEU HG H 1 2.357 0.003 . 1 . . . . 17 LEU HG . 19539 1 168 . 1 1 17 17 LEU HD11 H 1 0.929 0.007 . 2 . . . . 17 LEU QD1 . 19539 1 169 . 1 1 17 17 LEU HD12 H 1 0.929 0.007 . 2 . . . . 17 LEU QD1 . 19539 1 170 . 1 1 17 17 LEU HD13 H 1 0.929 0.007 . 2 . . . . 17 LEU QD1 . 19539 1 171 . 1 1 17 17 LEU HD21 H 1 1.038 0.004 . 2 . . . . 17 LEU QD2 . 19539 1 172 . 1 1 17 17 LEU HD22 H 1 1.038 0.004 . 2 . . . . 17 LEU QD2 . 19539 1 173 . 1 1 17 17 LEU HD23 H 1 1.038 0.004 . 2 . . . . 17 LEU QD2 . 19539 1 174 . 1 1 17 17 LEU C C 13 178.514 0.000 . 1 . . . . 17 LEU C . 19539 1 175 . 1 1 17 17 LEU CA C 13 58.428 0.123 . 1 . . . . 17 LEU CA . 19539 1 176 . 1 1 17 17 LEU CB C 13 41.910 0.109 . 1 . . . . 17 LEU CB . 19539 1 177 . 1 1 17 17 LEU CG C 13 27.121 0.081 . 1 . . . . 17 LEU CG . 19539 1 178 . 1 1 17 17 LEU CD1 C 13 25.605 0.074 . 1 . . . . 17 LEU CD1 . 19539 1 179 . 1 1 17 17 LEU CD2 C 13 23.771 0.038 . 1 . . . . 17 LEU CD2 . 19539 1 180 . 1 1 17 17 LEU N N 15 117.805 0.025 . 1 . . . . 17 LEU N . 19539 1 181 . 1 1 18 18 ARG H H 1 8.990 0.002 . 1 . . . . 18 ARG H . 19539 1 182 . 1 1 18 18 ARG HA H 1 3.756 0.005 . 1 . . . . 18 ARG HA . 19539 1 183 . 1 1 18 18 ARG HB2 H 1 1.986 0.011 . 2 . . . . 18 ARG HB2 . 19539 1 184 . 1 1 18 18 ARG HB3 H 1 2.281 0.005 . 2 . . . . 18 ARG HB3 . 19539 1 185 . 1 1 18 18 ARG HG2 H 1 1.488 0.008 . 2 . . . . 18 ARG HG2 . 19539 1 186 . 1 1 18 18 ARG HG3 H 1 1.488 0.008 . 2 . . . . 18 ARG HG3 . 19539 1 187 . 1 1 18 18 ARG HD2 H 1 3.167 0.006 . 2 . . . . 18 ARG HD2 . 19539 1 188 . 1 1 18 18 ARG HD3 H 1 3.382 0.004 . 2 . . . . 18 ARG HD3 . 19539 1 189 . 1 1 18 18 ARG HE H 1 8.084 0.008 . 1 . . . . 18 ARG HE . 19539 1 190 . 1 1 18 18 ARG C C 13 178.348 0.000 . 1 . . . . 18 ARG C . 19539 1 191 . 1 1 18 18 ARG CA C 13 60.487 0.080 . 1 . . . . 18 ARG CA . 19539 1 192 . 1 1 18 18 ARG CB C 13 31.115 0.046 . 1 . . . . 18 ARG CB . 19539 1 193 . 1 1 18 18 ARG CG C 13 28.435 0.082 . 1 . . . . 18 ARG CG . 19539 1 194 . 1 1 18 18 ARG CD C 13 43.409 0.024 . 1 . . . . 18 ARG CD . 19539 1 195 . 1 1 18 18 ARG N N 15 121.387 0.037 . 1 . . . . 18 ARG N . 19539 1 196 . 1 1 18 18 ARG NE N 15 84.089 0.000 . 1 . . . . 18 ARG NE . 19539 1 197 . 1 1 19 19 GLU H H 1 8.076 0.003 . 1 . . . . 19 GLU H . 19539 1 198 . 1 1 19 19 GLU HA H 1 3.862 0.008 . 1 . . . . 19 GLU HA . 19539 1 199 . 1 1 19 19 GLU HB2 H 1 2.114 0.009 . 2 . . . . 19 GLU HB2 . 19539 1 200 . 1 1 19 19 GLU HB3 H 1 2.216 0.009 . 2 . . . . 19 GLU HB3 . 19539 1 201 . 1 1 19 19 GLU HG2 H 1 2.275 0.009 . 2 . . . . 19 GLU HG2 . 19539 1 202 . 1 1 19 19 GLU HG3 H 1 2.597 0.003 . 2 . . . . 19 GLU HG3 . 19539 1 203 . 1 1 19 19 GLU C C 13 179.147 0.000 . 1 . . . . 19 GLU C . 19539 1 204 . 1 1 19 19 GLU CA C 13 59.821 0.028 . 1 . . . . 19 GLU CA . 19539 1 205 . 1 1 19 19 GLU CB C 13 29.292 0.059 . 1 . . . . 19 GLU CB . 19539 1 206 . 1 1 19 19 GLU CG C 13 36.884 0.067 . 1 . . . . 19 GLU CG . 19539 1 207 . 1 1 19 19 GLU N N 15 116.932 0.050 . 1 . . . . 19 GLU N . 19539 1 208 . 1 1 20 20 GLU H H 1 7.490 0.004 . 1 . . . . 20 GLU H . 19539 1 209 . 1 1 20 20 GLU HA H 1 4.273 0.007 . 1 . . . . 20 GLU HA . 19539 1 210 . 1 1 20 20 GLU HB2 H 1 1.409 0.004 . 2 . . . . 20 GLU HB2 . 19539 1 211 . 1 1 20 20 GLU HB3 H 1 1.490 0.002 . 2 . . . . 20 GLU HB3 . 19539 1 212 . 1 1 20 20 GLU HG2 H 1 0.997 0.007 . 2 . . . . 20 GLU HG2 . 19539 1 213 . 1 1 20 20 GLU HG3 H 1 1.653 0.007 . 2 . . . . 20 GLU HG3 . 19539 1 214 . 1 1 20 20 GLU C C 13 179.105 0.000 . 1 . . . . 20 GLU C . 19539 1 215 . 1 1 20 20 GLU CA C 13 57.975 0.118 . 1 . . . . 20 GLU CA . 19539 1 216 . 1 1 20 20 GLU CB C 13 29.008 0.072 . 1 . . . . 20 GLU CB . 19539 1 217 . 1 1 20 20 GLU CG C 13 32.920 0.041 . 1 . . . . 20 GLU CG . 19539 1 218 . 1 1 20 20 GLU N N 15 120.470 0.022 . 1 . . . . 20 GLU N . 19539 1 219 . 1 1 21 21 LEU H H 1 8.812 0.004 . 1 . . . . 21 LEU H . 19539 1 220 . 1 1 21 21 LEU HA H 1 3.670 0.003 . 1 . . . . 21 LEU HA . 19539 1 221 . 1 1 21 21 LEU HB2 H 1 1.403 0.006 . 2 . . . . 21 LEU HB2 . 19539 1 222 . 1 1 21 21 LEU HB3 H 1 1.638 0.003 . 2 . . . . 21 LEU HB3 . 19539 1 223 . 1 1 21 21 LEU HG H 1 1.439 0.000 . 1 . . . . 21 LEU HG . 19539 1 224 . 1 1 21 21 LEU HD11 H 1 0.358 0.008 . 2 . . . . 21 LEU QD1 . 19539 1 225 . 1 1 21 21 LEU HD12 H 1 0.358 0.008 . 2 . . . . 21 LEU QD1 . 19539 1 226 . 1 1 21 21 LEU HD13 H 1 0.358 0.008 . 2 . . . . 21 LEU QD1 . 19539 1 227 . 1 1 21 21 LEU HD21 H 1 0.436 0.012 . 2 . . . . 21 LEU QD2 . 19539 1 228 . 1 1 21 21 LEU HD22 H 1 0.436 0.012 . 2 . . . . 21 LEU QD2 . 19539 1 229 . 1 1 21 21 LEU HD23 H 1 0.436 0.012 . 2 . . . . 21 LEU QD2 . 19539 1 230 . 1 1 21 21 LEU C C 13 177.922 0.000 . 1 . . . . 21 LEU C . 19539 1 231 . 1 1 21 21 LEU CA C 13 57.593 0.112 . 1 . . . . 21 LEU CA . 19539 1 232 . 1 1 21 21 LEU CB C 13 41.566 0.038 . 1 . . . . 21 LEU CB . 19539 1 233 . 1 1 21 21 LEU CG C 13 26.505 0.060 . 1 . . . . 21 LEU CG . 19539 1 234 . 1 1 21 21 LEU CD1 C 13 24.700 0.089 . 1 . . . . 21 LEU CD1 . 19539 1 235 . 1 1 21 21 LEU CD2 C 13 25.163 0.033 . 1 . . . . 21 LEU CD2 . 19539 1 236 . 1 1 21 21 LEU N N 15 123.111 0.024 . 1 . . . . 21 LEU N . 19539 1 237 . 1 1 22 22 ALA H H 1 8.241 0.003 . 1 . . . . 22 ALA H . 19539 1 238 . 1 1 22 22 ALA HA H 1 4.113 0.006 . 1 . . . . 22 ALA HA . 19539 1 239 . 1 1 22 22 ALA HB1 H 1 1.274 0.007 . 1 . . . . 22 ALA QB . 19539 1 240 . 1 1 22 22 ALA HB2 H 1 1.274 0.007 . 1 . . . . 22 ALA QB . 19539 1 241 . 1 1 22 22 ALA HB3 H 1 1.274 0.007 . 1 . . . . 22 ALA QB . 19539 1 242 . 1 1 22 22 ALA C C 13 179.221 0.000 . 1 . . . . 22 ALA C . 19539 1 243 . 1 1 22 22 ALA CA C 13 54.958 0.094 . 1 . . . . 22 ALA CA . 19539 1 244 . 1 1 22 22 ALA CB C 13 17.535 0.058 . 1 . . . . 22 ALA CB . 19539 1 245 . 1 1 22 22 ALA N N 15 120.476 0.041 . 1 . . . . 22 ALA N . 19539 1 246 . 1 1 23 23 ARG H H 1 7.365 0.004 . 1 . . . . 23 ARG H . 19539 1 247 . 1 1 23 23 ARG HA H 1 3.951 0.004 . 1 . . . . 23 ARG HA . 19539 1 248 . 1 1 23 23 ARG HB2 H 1 1.873 0.010 . 2 . . . . 23 ARG HB2 . 19539 1 249 . 1 1 23 23 ARG HB3 H 1 1.917 0.013 . 2 . . . . 23 ARG HB3 . 19539 1 250 . 1 1 23 23 ARG HG2 H 1 1.479 0.009 . 2 . . . . 23 ARG HG2 . 19539 1 251 . 1 1 23 23 ARG HG3 H 1 1.720 0.008 . 2 . . . . 23 ARG HG3 . 19539 1 252 . 1 1 23 23 ARG HD2 H 1 3.147 0.004 . 2 . . . . 23 ARG HD2 . 19539 1 253 . 1 1 23 23 ARG HD3 H 1 3.239 0.007 . 2 . . . . 23 ARG HD3 . 19539 1 254 . 1 1 23 23 ARG HE H 1 7.472 0.005 . 1 . . . . 23 ARG HE . 19539 1 255 . 1 1 23 23 ARG C C 13 179.689 0.000 . 1 . . . . 23 ARG C . 19539 1 256 . 1 1 23 23 ARG CA C 13 59.277 0.129 . 1 . . . . 23 ARG CA . 19539 1 257 . 1 1 23 23 ARG CB C 13 30.644 0.072 . 1 . . . . 23 ARG CB . 19539 1 258 . 1 1 23 23 ARG CG C 13 27.686 0.053 . 1 . . . . 23 ARG CG . 19539 1 259 . 1 1 23 23 ARG CD C 13 43.361 0.108 . 1 . . . . 23 ARG CD . 19539 1 260 . 1 1 23 23 ARG N N 15 116.526 0.049 . 1 . . . . 23 ARG N . 19539 1 261 . 1 1 23 23 ARG NE N 15 82.766 0.000 . 1 . . . . 23 ARG NE . 19539 1 262 . 1 1 24 24 THR H H 1 7.852 0.007 . 1 . . . . 24 THR H . 19539 1 263 . 1 1 24 24 THR HA H 1 3.761 0.005 . 1 . . . . 24 THR HA . 19539 1 264 . 1 1 24 24 THR HB H 1 4.163 0.005 . 1 . . . . 24 THR HB . 19539 1 265 . 1 1 24 24 THR HG21 H 1 1.133 0.003 . 1 . . . . 24 THR QG2 . 19539 1 266 . 1 1 24 24 THR HG22 H 1 1.133 0.003 . 1 . . . . 24 THR QG2 . 19539 1 267 . 1 1 24 24 THR HG23 H 1 1.133 0.003 . 1 . . . . 24 THR QG2 . 19539 1 268 . 1 1 24 24 THR C C 13 174.750 0.000 . 1 . . . . 24 THR C . 19539 1 269 . 1 1 24 24 THR CA C 13 65.598 0.128 . 1 . . . . 24 THR CA . 19539 1 270 . 1 1 24 24 THR CB C 13 69.322 0.101 . 1 . . . . 24 THR CB . 19539 1 271 . 1 1 24 24 THR CG2 C 13 21.855 0.057 . 1 . . . . 24 THR CG2 . 19539 1 272 . 1 1 24 24 THR N N 15 114.889 0.025 . 1 . . . . 24 THR N . 19539 1 273 . 1 1 25 25 LEU H H 1 8.008 0.004 . 1 . . . . 25 LEU H . 19539 1 274 . 1 1 25 25 LEU HA H 1 4.242 0.004 . 1 . . . . 25 LEU HA . 19539 1 275 . 1 1 25 25 LEU HB2 H 1 1.539 0.004 . 2 . . . . 25 LEU HB2 . 19539 1 276 . 1 1 25 25 LEU HB3 H 1 1.741 0.006 . 2 . . . . 25 LEU HB3 . 19539 1 277 . 1 1 25 25 LEU HG H 1 1.571 0.006 . 1 . . . . 25 LEU HG . 19539 1 278 . 1 1 25 25 LEU HD11 H 1 0.633 0.007 . 2 . . . . 25 LEU QD1 . 19539 1 279 . 1 1 25 25 LEU HD12 H 1 0.633 0.007 . 2 . . . . 25 LEU QD1 . 19539 1 280 . 1 1 25 25 LEU HD13 H 1 0.633 0.007 . 2 . . . . 25 LEU QD1 . 19539 1 281 . 1 1 25 25 LEU HD21 H 1 0.666 0.004 . 2 . . . . 25 LEU QD2 . 19539 1 282 . 1 1 25 25 LEU HD22 H 1 0.666 0.004 . 2 . . . . 25 LEU QD2 . 19539 1 283 . 1 1 25 25 LEU HD23 H 1 0.666 0.004 . 2 . . . . 25 LEU QD2 . 19539 1 284 . 1 1 25 25 LEU C C 13 176.243 0.000 . 1 . . . . 25 LEU C . 19539 1 285 . 1 1 25 25 LEU CA C 13 54.413 0.100 . 1 . . . . 25 LEU CA . 19539 1 286 . 1 1 25 25 LEU CB C 13 41.834 0.035 . 1 . . . . 25 LEU CB . 19539 1 287 . 1 1 25 25 LEU CG C 13 26.234 0.151 . 1 . . . . 25 LEU CG . 19539 1 288 . 1 1 25 25 LEU CD1 C 13 21.817 0.074 . 1 . . . . 25 LEU CD1 . 19539 1 289 . 1 1 25 25 LEU CD2 C 13 26.159 0.082 . 1 . . . . 25 LEU CD2 . 19539 1 290 . 1 1 25 25 LEU N N 15 117.961 0.028 . 1 . . . . 25 LEU N . 19539 1 291 . 1 1 26 26 TYR H H 1 7.476 0.003 . 1 . . . . 26 TYR H . 19539 1 292 . 1 1 26 26 TYR HA H 1 4.123 0.004 . 1 . . . . 26 TYR HA . 19539 1 293 . 1 1 26 26 TYR HB2 H 1 3.172 0.010 . 2 . . . . 26 TYR HB2 . 19539 1 294 . 1 1 26 26 TYR HB3 H 1 3.201 0.009 . 2 . . . . 26 TYR HB3 . 19539 1 295 . 1 1 26 26 TYR HD1 H 1 7.095 0.006 . 1 . . . . 26 TYR HD1 . 19539 1 296 . 1 1 26 26 TYR HD2 H 1 7.095 0.006 . 1 . . . . 26 TYR HD2 . 19539 1 297 . 1 1 26 26 TYR HE1 H 1 6.856 0.003 . 1 . . . . 26 TYR HE1 . 19539 1 298 . 1 1 26 26 TYR HE2 H 1 6.856 0.003 . 1 . . . . 26 TYR HE2 . 19539 1 299 . 1 1 26 26 TYR C C 13 174.697 0.000 . 1 . . . . 26 TYR C . 19539 1 300 . 1 1 26 26 TYR CA C 13 58.764 0.082 . 1 . . . . 26 TYR CA . 19539 1 301 . 1 1 26 26 TYR CB C 13 34.810 0.039 . 1 . . . . 26 TYR CB . 19539 1 302 . 1 1 26 26 TYR CD1 C 13 133.371 0.037 . 1 . . . . 26 TYR CD1 . 19539 1 303 . 1 1 26 26 TYR CE1 C 13 118.316 0.002 . 1 . . . . 26 TYR CE1 . 19539 1 304 . 1 1 26 26 TYR N N 15 117.477 0.035 . 1 . . . . 26 TYR N . 19539 1 305 . 1 1 27 27 CYS H H 1 8.656 0.004 . 1 . . . . 27 CYS H . 19539 1 306 . 1 1 27 27 CYS HA H 1 5.191 0.005 . 1 . . . . 27 CYS HA . 19539 1 307 . 1 1 27 27 CYS HB2 H 1 2.609 0.006 . 2 . . . . 27 CYS HB2 . 19539 1 308 . 1 1 27 27 CYS HB3 H 1 3.706 0.009 . 2 . . . . 27 CYS HB3 . 19539 1 309 . 1 1 27 27 CYS C C 13 172.750 0.000 . 1 . . . . 27 CYS C . 19539 1 310 . 1 1 27 27 CYS CA C 13 55.262 0.139 . 1 . . . . 27 CYS CA . 19539 1 311 . 1 1 27 27 CYS CB C 13 30.913 0.122 . 1 . . . . 27 CYS CB . 19539 1 312 . 1 1 27 27 CYS N N 15 116.258 0.027 . 1 . . . . 27 CYS N . 19539 1 313 . 1 1 28 28 GLU H H 1 8.587 0.003 . 1 . . . . 28 GLU H . 19539 1 314 . 1 1 28 28 GLU HA H 1 4.765 0.003 . 1 . . . . 28 GLU HA . 19539 1 315 . 1 1 28 28 GLU HB2 H 1 1.760 0.002 . 2 . . . . 28 GLU HB2 . 19539 1 316 . 1 1 28 28 GLU HB3 H 1 2.139 0.000 . 2 . . . . 28 GLU HB3 . 19539 1 317 . 1 1 28 28 GLU HG2 H 1 2.261 0.002 . 2 . . . . 28 GLU HG2 . 19539 1 318 . 1 1 28 28 GLU HG3 H 1 2.376 0.003 . 2 . . . . 28 GLU HG3 . 19539 1 319 . 1 1 28 28 GLU CA C 13 53.617 0.052 . 1 . . . . 28 GLU CA . 19539 1 320 . 1 1 28 28 GLU CB C 13 28.924 0.041 . 1 . . . . 28 GLU CB . 19539 1 321 . 1 1 28 28 GLU CG C 13 35.882 0.063 . 1 . . . . 28 GLU CG . 19539 1 322 . 1 1 28 28 GLU N N 15 118.622 0.022 . 1 . . . . 28 GLU N . 19539 1 323 . 1 1 29 29 PRO HA H 1 3.968 0.004 . 1 . . . . 29 PRO HA . 19539 1 324 . 1 1 29 29 PRO HB2 H 1 2.029 0.006 . 2 . . . . 29 PRO HB2 . 19539 1 325 . 1 1 29 29 PRO HB3 H 1 2.029 0.006 . 2 . . . . 29 PRO HB3 . 19539 1 326 . 1 1 29 29 PRO HG2 H 1 2.008 0.000 . 2 . . . . 29 PRO HG2 . 19539 1 327 . 1 1 29 29 PRO HG3 H 1 2.282 0.004 . 2 . . . . 29 PRO HG3 . 19539 1 328 . 1 1 29 29 PRO HD2 H 1 3.806 0.007 . 2 . . . . 29 PRO HD2 . 19539 1 329 . 1 1 29 29 PRO HD3 H 1 3.903 0.002 . 2 . . . . 29 PRO HD3 . 19539 1 330 . 1 1 29 29 PRO C C 13 178.192 0.000 . 1 . . . . 29 PRO C . 19539 1 331 . 1 1 29 29 PRO CA C 13 66.112 0.098 . 1 . . . . 29 PRO CA . 19539 1 332 . 1 1 29 29 PRO CB C 13 31.347 0.078 . 1 . . . . 29 PRO CB . 19539 1 333 . 1 1 29 29 PRO CG C 13 28.199 0.042 . 1 . . . . 29 PRO CG . 19539 1 334 . 1 1 29 29 PRO CD C 13 50.040 0.096 . 1 . . . . 29 PRO CD . 19539 1 335 . 1 1 30 30 GLY H H 1 8.472 0.003 . 1 . . . . 30 GLY H . 19539 1 336 . 1 1 30 30 GLY HA2 H 1 3.731 0.004 . 2 . . . . 30 GLY HA2 . 19539 1 337 . 1 1 30 30 GLY HA3 H 1 3.958 0.005 . 2 . . . . 30 GLY HA3 . 19539 1 338 . 1 1 30 30 GLY C C 13 174.537 0.000 . 1 . . . . 30 GLY C . 19539 1 339 . 1 1 30 30 GLY CA C 13 46.249 0.085 . 1 . . . . 30 GLY CA . 19539 1 340 . 1 1 30 30 GLY N N 15 102.366 0.017 . 1 . . . . 30 GLY N . 19539 1 341 . 1 1 31 31 ASP H H 1 7.758 0.003 . 1 . . . . 31 ASP H . 19539 1 342 . 1 1 31 31 ASP HA H 1 4.591 0.005 . 1 . . . . 31 ASP HA . 19539 1 343 . 1 1 31 31 ASP HB2 H 1 2.889 0.003 . 2 . . . . 31 ASP HB2 . 19539 1 344 . 1 1 31 31 ASP HB3 H 1 2.889 0.003 . 2 . . . . 31 ASP HB3 . 19539 1 345 . 1 1 31 31 ASP C C 13 176.356 0.000 . 1 . . . . 31 ASP C . 19539 1 346 . 1 1 31 31 ASP CA C 13 55.001 0.126 . 1 . . . . 31 ASP CA . 19539 1 347 . 1 1 31 31 ASP CB C 13 41.692 0.079 . 1 . . . . 31 ASP CB . 19539 1 348 . 1 1 31 31 ASP N N 15 118.345 0.023 . 1 . . . . 31 ASP N . 19539 1 349 . 1 1 32 32 ILE H H 1 7.249 0.003 . 1 . . . . 32 ILE H . 19539 1 350 . 1 1 32 32 ILE HA H 1 3.789 0.004 . 1 . . . . 32 ILE HA . 19539 1 351 . 1 1 32 32 ILE HB H 1 1.964 0.004 . 1 . . . . 32 ILE HB . 19539 1 352 . 1 1 32 32 ILE HG12 H 1 1.035 0.007 . 2 . . . . 32 ILE HG12 . 19539 1 353 . 1 1 32 32 ILE HG13 H 1 1.459 0.005 . 2 . . . . 32 ILE HG13 . 19539 1 354 . 1 1 32 32 ILE HG21 H 1 0.747 0.005 . 1 . . . . 32 ILE QG2 . 19539 1 355 . 1 1 32 32 ILE HG22 H 1 0.747 0.005 . 1 . . . . 32 ILE QG2 . 19539 1 356 . 1 1 32 32 ILE HG23 H 1 0.747 0.005 . 1 . . . . 32 ILE QG2 . 19539 1 357 . 1 1 32 32 ILE HD11 H 1 0.642 0.004 . 1 . . . . 32 ILE QD1 . 19539 1 358 . 1 1 32 32 ILE HD12 H 1 0.642 0.004 . 1 . . . . 32 ILE QD1 . 19539 1 359 . 1 1 32 32 ILE HD13 H 1 0.642 0.004 . 1 . . . . 32 ILE QD1 . 19539 1 360 . 1 1 32 32 ILE C C 13 174.417 0.000 . 1 . . . . 32 ILE C . 19539 1 361 . 1 1 32 32 ILE CA C 13 60.921 0.106 . 1 . . . . 32 ILE CA . 19539 1 362 . 1 1 32 32 ILE CB C 13 38.279 0.064 . 1 . . . . 32 ILE CB . 19539 1 363 . 1 1 32 32 ILE CG1 C 13 27.783 0.089 . 1 . . . . 32 ILE CG1 . 19539 1 364 . 1 1 32 32 ILE CG2 C 13 17.403 0.049 . 1 . . . . 32 ILE CG2 . 19539 1 365 . 1 1 32 32 ILE CD1 C 13 13.262 0.026 . 1 . . . . 32 ILE CD1 . 19539 1 366 . 1 1 32 32 ILE N N 15 120.061 0.024 . 1 . . . . 32 ILE N . 19539 1 367 . 1 1 33 33 ASP H H 1 7.903 0.005 . 1 . . . . 33 ASP H . 19539 1 368 . 1 1 33 33 ASP HA H 1 4.693 0.005 . 1 . . . . 33 ASP HA . 19539 1 369 . 1 1 33 33 ASP HB2 H 1 2.652 0.005 . 2 . . . . 33 ASP HB2 . 19539 1 370 . 1 1 33 33 ASP HB3 H 1 2.767 0.010 . 2 . . . . 33 ASP HB3 . 19539 1 371 . 1 1 33 33 ASP C C 13 177.229 0.000 . 1 . . . . 33 ASP C . 19539 1 372 . 1 1 33 33 ASP CA C 13 53.151 0.128 . 1 . . . . 33 ASP CA . 19539 1 373 . 1 1 33 33 ASP CB C 13 41.882 0.123 . 1 . . . . 33 ASP CB . 19539 1 374 . 1 1 33 33 ASP N N 15 128.596 0.030 . 1 . . . . 33 ASP N . 19539 1 375 . 1 1 34 34 ASP H H 1 8.829 0.003 . 1 . . . . 34 ASP H . 19539 1 376 . 1 1 34 34 ASP HA H 1 4.244 0.008 . 1 . . . . 34 ASP HA . 19539 1 377 . 1 1 34 34 ASP HB2 H 1 2.601 0.009 . 2 . . . . 34 ASP HB2 . 19539 1 378 . 1 1 34 34 ASP HB3 H 1 2.749 0.005 . 2 . . . . 34 ASP HB3 . 19539 1 379 . 1 1 34 34 ASP C C 13 175.197 0.000 . 1 . . . . 34 ASP C . 19539 1 380 . 1 1 34 34 ASP CA C 13 56.444 0.078 . 1 . . . . 34 ASP CA . 19539 1 381 . 1 1 34 34 ASP CB C 13 40.438 0.159 . 1 . . . . 34 ASP CB . 19539 1 382 . 1 1 34 34 ASP N N 15 127.464 0.027 . 1 . . . . 34 ASP N . 19539 1 383 . 1 1 35 35 GLU H H 1 8.328 0.007 . 1 . . . . 35 GLU H . 19539 1 384 . 1 1 35 35 GLU HA H 1 4.470 0.009 . 1 . . . . 35 GLU HA . 19539 1 385 . 1 1 35 35 GLU HB2 H 1 1.786 0.008 . 2 . . . . 35 GLU HB2 . 19539 1 386 . 1 1 35 35 GLU HB3 H 1 2.208 0.005 . 2 . . . . 35 GLU HB3 . 19539 1 387 . 1 1 35 35 GLU HG2 H 1 2.124 0.006 . 2 . . . . 35 GLU HG2 . 19539 1 388 . 1 1 35 35 GLU HG3 H 1 2.306 0.008 . 2 . . . . 35 GLU HG3 . 19539 1 389 . 1 1 35 35 GLU C C 13 177.095 0.000 . 1 . . . . 35 GLU C . 19539 1 390 . 1 1 35 35 GLU CA C 13 55.310 0.119 . 1 . . . . 35 GLU CA . 19539 1 391 . 1 1 35 35 GLU CB C 13 30.169 0.133 . 1 . . . . 35 GLU CB . 19539 1 392 . 1 1 35 35 GLU CG C 13 35.824 0.105 . 1 . . . . 35 GLU CG . 19539 1 393 . 1 1 35 35 GLU N N 15 114.047 0.043 . 1 . . . . 35 GLU N . 19539 1 394 . 1 1 36 36 ALA H H 1 7.213 0.002 . 1 . . . . 36 ALA H . 19539 1 395 . 1 1 36 36 ALA HA H 1 4.216 0.005 . 1 . . . . 36 ALA HA . 19539 1 396 . 1 1 36 36 ALA HB1 H 1 1.383 0.003 . 1 . . . . 36 ALA QB . 19539 1 397 . 1 1 36 36 ALA HB2 H 1 1.383 0.003 . 1 . . . . 36 ALA QB . 19539 1 398 . 1 1 36 36 ALA HB3 H 1 1.383 0.003 . 1 . . . . 36 ALA QB . 19539 1 399 . 1 1 36 36 ALA C C 13 176.838 0.000 . 1 . . . . 36 ALA C . 19539 1 400 . 1 1 36 36 ALA CA C 13 51.706 0.036 . 1 . . . . 36 ALA CA . 19539 1 401 . 1 1 36 36 ALA CB C 13 19.615 0.027 . 1 . . . . 36 ALA CB . 19539 1 402 . 1 1 36 36 ALA N N 15 124.167 0.035 . 1 . . . . 36 ALA N . 19539 1 403 . 1 1 37 37 SER H H 1 8.609 0.003 . 1 . . . . 37 SER H . 19539 1 404 . 1 1 37 37 SER HA H 1 4.876 0.005 . 1 . . . . 37 SER HA . 19539 1 405 . 1 1 37 37 SER HB2 H 1 4.058 0.007 . 2 . . . . 37 SER HB2 . 19539 1 406 . 1 1 37 37 SER HB3 H 1 4.275 0.006 . 2 . . . . 37 SER HB3 . 19539 1 407 . 1 1 37 37 SER C C 13 177.197 0.000 . 1 . . . . 37 SER C . 19539 1 408 . 1 1 37 37 SER CA C 13 57.197 0.084 . 1 . . . . 37 SER CA . 19539 1 409 . 1 1 37 37 SER CB C 13 64.237 0.132 . 1 . . . . 37 SER CB . 19539 1 410 . 1 1 37 37 SER N N 15 115.618 0.032 . 1 . . . . 37 SER N . 19539 1 411 . 1 1 38 38 PHE H H 1 8.043 0.005 . 1 . . . . 38 PHE H . 19539 1 412 . 1 1 38 38 PHE HA H 1 4.236 0.009 . 1 . . . . 38 PHE HA . 19539 1 413 . 1 1 38 38 PHE HB2 H 1 2.983 0.011 . 2 . . . . 38 PHE HB2 . 19539 1 414 . 1 1 38 38 PHE HB3 H 1 3.239 0.005 . 2 . . . . 38 PHE HB3 . 19539 1 415 . 1 1 38 38 PHE HD1 H 1 7.223 0.010 . 1 . . . . 38 PHE HD1 . 19539 1 416 . 1 1 38 38 PHE HD2 H 1 7.223 0.010 . 1 . . . . 38 PHE HD2 . 19539 1 417 . 1 1 38 38 PHE HE1 H 1 7.444 0.003 . 1 . . . . 38 PHE HE1 . 19539 1 418 . 1 1 38 38 PHE HE2 H 1 7.444 0.003 . 1 . . . . 38 PHE HE2 . 19539 1 419 . 1 1 38 38 PHE HZ H 1 6.979 0.007 . 1 . . . . 38 PHE HZ . 19539 1 420 . 1 1 38 38 PHE C C 13 178.138 0.000 . 1 . . . . 38 PHE C . 19539 1 421 . 1 1 38 38 PHE CA C 13 61.577 0.051 . 1 . . . . 38 PHE CA . 19539 1 422 . 1 1 38 38 PHE CB C 13 37.777 0.068 . 1 . . . . 38 PHE CB . 19539 1 423 . 1 1 38 38 PHE CD1 C 13 131.030 0.024 . 1 . . . . 38 PHE CD1 . 19539 1 424 . 1 1 38 38 PHE CE1 C 13 131.014 0.000 . 1 . . . . 38 PHE CE1 . 19539 1 425 . 1 1 38 38 PHE CZ C 13 128.840 0.000 . 1 . . . . 38 PHE CZ . 19539 1 426 . 1 1 38 38 PHE N N 15 121.864 0.057 . 1 . . . . 38 PHE N . 19539 1 427 . 1 1 39 39 ASN H H 1 8.673 0.006 . 1 . . . . 39 ASN H . 19539 1 428 . 1 1 39 39 ASN HA H 1 4.495 0.006 . 1 . . . . 39 ASN HA . 19539 1 429 . 1 1 39 39 ASN HB2 H 1 2.856 0.007 . 2 . . . . 39 ASN HB2 . 19539 1 430 . 1 1 39 39 ASN HB3 H 1 2.856 0.007 . 2 . . . . 39 ASN HB3 . 19539 1 431 . 1 1 39 39 ASN HD21 H 1 7.781 0.005 . 2 . . . . 39 ASN HD21 . 19539 1 432 . 1 1 39 39 ASN HD22 H 1 7.026 0.002 . 2 . . . . 39 ASN HD22 . 19539 1 433 . 1 1 39 39 ASN C C 13 178.629 0.000 . 1 . . . . 39 ASN C . 19539 1 434 . 1 1 39 39 ASN CA C 13 56.602 0.099 . 1 . . . . 39 ASN CA . 19539 1 435 . 1 1 39 39 ASN CB C 13 37.957 0.059 . 1 . . . . 39 ASN CB . 19539 1 436 . 1 1 39 39 ASN N N 15 116.468 0.018 . 1 . . . . 39 ASN N . 19539 1 437 . 1 1 39 39 ASN ND2 N 15 113.257 0.011 . 1 . . . . 39 ASN ND2 . 19539 1 438 . 1 1 40 40 THR H H 1 7.933 0.004 . 1 . . . . 40 THR H . 19539 1 439 . 1 1 40 40 THR HA H 1 4.054 0.003 . 1 . . . . 40 THR HA . 19539 1 440 . 1 1 40 40 THR HB H 1 4.404 0.003 . 1 . . . . 40 THR HB . 19539 1 441 . 1 1 40 40 THR HG21 H 1 1.287 0.004 . 1 . . . . 40 THR QG2 . 19539 1 442 . 1 1 40 40 THR HG22 H 1 1.287 0.004 . 1 . . . . 40 THR QG2 . 19539 1 443 . 1 1 40 40 THR HG23 H 1 1.287 0.004 . 1 . . . . 40 THR QG2 . 19539 1 444 . 1 1 40 40 THR C C 13 176.026 0.000 . 1 . . . . 40 THR C . 19539 1 445 . 1 1 40 40 THR CA C 13 65.558 0.092 . 1 . . . . 40 THR CA . 19539 1 446 . 1 1 40 40 THR CB C 13 68.728 0.095 . 1 . . . . 40 THR CB . 19539 1 447 . 1 1 40 40 THR CG2 C 13 21.983 0.095 . 1 . . . . 40 THR CG2 . 19539 1 448 . 1 1 40 40 THR N N 15 118.126 0.027 . 1 . . . . 40 THR N . 19539 1 449 . 1 1 41 41 LEU H H 1 7.738 0.005 . 1 . . . . 41 LEU H . 19539 1 450 . 1 1 41 41 LEU HA H 1 4.182 0.010 . 1 . . . . 41 LEU HA . 19539 1 451 . 1 1 41 41 LEU HB2 H 1 1.512 0.006 . 2 . . . . 41 LEU HB2 . 19539 1 452 . 1 1 41 41 LEU HB3 H 1 1.909 0.005 . 2 . . . . 41 LEU HB3 . 19539 1 453 . 1 1 41 41 LEU HG H 1 1.754 0.011 . 1 . . . . 41 LEU HG . 19539 1 454 . 1 1 41 41 LEU HD11 H 1 0.862 0.008 . 2 . . . . 41 LEU QD1 . 19539 1 455 . 1 1 41 41 LEU HD12 H 1 0.862 0.008 . 2 . . . . 41 LEU QD1 . 19539 1 456 . 1 1 41 41 LEU HD13 H 1 0.862 0.008 . 2 . . . . 41 LEU QD1 . 19539 1 457 . 1 1 41 41 LEU HD21 H 1 0.890 0.004 . 2 . . . . 41 LEU QD2 . 19539 1 458 . 1 1 41 41 LEU HD22 H 1 0.890 0.004 . 2 . . . . 41 LEU QD2 . 19539 1 459 . 1 1 41 41 LEU HD23 H 1 0.890 0.004 . 2 . . . . 41 LEU QD2 . 19539 1 460 . 1 1 41 41 LEU C C 13 176.612 0.000 . 1 . . . . 41 LEU C . 19539 1 461 . 1 1 41 41 LEU CA C 13 56.011 0.123 . 1 . . . . 41 LEU CA . 19539 1 462 . 1 1 41 41 LEU CB C 13 42.971 0.045 . 1 . . . . 41 LEU CB . 19539 1 463 . 1 1 41 41 LEU CG C 13 26.293 0.076 . 1 . . . . 41 LEU CG . 19539 1 464 . 1 1 41 41 LEU CD1 C 13 26.592 0.064 . 1 . . . . 41 LEU CD1 . 19539 1 465 . 1 1 41 41 LEU CD2 C 13 22.973 0.133 . 1 . . . . 41 LEU CD2 . 19539 1 466 . 1 1 41 41 LEU N N 15 119.342 0.047 . 1 . . . . 41 LEU N . 19539 1 467 . 1 1 42 42 GLY H H 1 7.428 0.005 . 1 . . . . 42 GLY H . 19539 1 468 . 1 1 42 42 GLY HA2 H 1 3.710 0.010 . 2 . . . . 42 GLY HA2 . 19539 1 469 . 1 1 42 42 GLY HA3 H 1 4.326 0.002 . 2 . . . . 42 GLY HA3 . 19539 1 470 . 1 1 42 42 GLY C C 13 174.730 0.000 . 1 . . . . 42 GLY C . 19539 1 471 . 1 1 42 42 GLY CA C 13 45.054 0.135 . 1 . . . . 42 GLY CA . 19539 1 472 . 1 1 42 42 GLY N N 15 102.227 0.052 . 1 . . . . 42 GLY N . 19539 1 473 . 1 1 43 43 LEU H H 1 7.736 0.003 . 1 . . . . 43 LEU H . 19539 1 474 . 1 1 43 43 LEU HA H 1 4.155 0.004 . 1 . . . . 43 LEU HA . 19539 1 475 . 1 1 43 43 LEU HB2 H 1 1.088 0.007 . 2 . . . . 43 LEU HB2 . 19539 1 476 . 1 1 43 43 LEU HB3 H 1 1.811 0.004 . 2 . . . . 43 LEU HB3 . 19539 1 477 . 1 1 43 43 LEU HG H 1 1.301 0.013 . 1 . . . . 43 LEU HG . 19539 1 478 . 1 1 43 43 LEU HD11 H 1 0.365 0.006 . 2 . . . . 43 LEU QD1 . 19539 1 479 . 1 1 43 43 LEU HD12 H 1 0.365 0.006 . 2 . . . . 43 LEU QD1 . 19539 1 480 . 1 1 43 43 LEU HD13 H 1 0.365 0.006 . 2 . . . . 43 LEU QD1 . 19539 1 481 . 1 1 43 43 LEU HD21 H 1 0.512 0.004 . 2 . . . . 43 LEU QD2 . 19539 1 482 . 1 1 43 43 LEU HD22 H 1 0.512 0.004 . 2 . . . . 43 LEU QD2 . 19539 1 483 . 1 1 43 43 LEU HD23 H 1 0.512 0.004 . 2 . . . . 43 LEU QD2 . 19539 1 484 . 1 1 43 43 LEU C C 13 174.410 0.000 . 1 . . . . 43 LEU C . 19539 1 485 . 1 1 43 43 LEU CA C 13 55.266 0.145 . 1 . . . . 43 LEU CA . 19539 1 486 . 1 1 43 43 LEU CB C 13 41.639 0.066 . 1 . . . . 43 LEU CB . 19539 1 487 . 1 1 43 43 LEU CG C 13 27.359 0.094 . 1 . . . . 43 LEU CG . 19539 1 488 . 1 1 43 43 LEU CD1 C 13 25.839 0.086 . 1 . . . . 43 LEU CD1 . 19539 1 489 . 1 1 43 43 LEU CD2 C 13 24.879 0.031 . 1 . . . . 43 LEU CD2 . 19539 1 490 . 1 1 43 43 LEU N N 15 121.825 0.036 . 1 . . . . 43 LEU N . 19539 1 491 . 1 1 44 44 ASP H H 1 7.422 0.004 . 1 . . . . 44 ASP H . 19539 1 492 . 1 1 44 44 ASP HA H 1 4.690 0.006 . 1 . . . . 44 ASP HA . 19539 1 493 . 1 1 44 44 ASP HB2 H 1 2.722 0.010 . 2 . . . . 44 ASP HB2 . 19539 1 494 . 1 1 44 44 ASP HB3 H 1 3.122 0.003 . 2 . . . . 44 ASP HB3 . 19539 1 495 . 1 1 44 44 ASP C C 13 176.762 0.000 . 1 . . . . 44 ASP C . 19539 1 496 . 1 1 44 44 ASP CA C 13 52.961 0.088 . 1 . . . . 44 ASP CA . 19539 1 497 . 1 1 44 44 ASP CB C 13 41.323 0.106 . 1 . . . . 44 ASP CB . 19539 1 498 . 1 1 44 44 ASP N N 15 126.012 0.042 . 1 . . . . 44 ASP N . 19539 1 499 . 1 1 45 45 SER H H 1 8.412 0.004 . 1 . . . . 45 SER H . 19539 1 500 . 1 1 45 45 SER HA H 1 4.239 0.011 . 1 . . . . 45 SER HA . 19539 1 501 . 1 1 45 45 SER HB2 H 1 3.978 0.003 . 2 . . . . 45 SER HB2 . 19539 1 502 . 1 1 45 45 SER HB3 H 1 3.978 0.003 . 2 . . . . 45 SER HB3 . 19539 1 503 . 1 1 45 45 SER C C 13 176.200 0.000 . 1 . . . . 45 SER C . 19539 1 504 . 1 1 45 45 SER CA C 13 61.108 0.112 . 1 . . . . 45 SER CA . 19539 1 505 . 1 1 45 45 SER CB C 13 63.202 0.103 . 1 . . . . 45 SER CB . 19539 1 506 . 1 1 45 45 SER N N 15 113.342 0.015 . 1 . . . . 45 SER N . 19539 1 507 . 1 1 46 46 ILE H H 1 7.905 0.004 . 1 . . . . 46 ILE H . 19539 1 508 . 1 1 46 46 ILE HA H 1 3.955 0.004 . 1 . . . . 46 ILE HA . 19539 1 509 . 1 1 46 46 ILE HB H 1 2.088 0.003 . 1 . . . . 46 ILE HB . 19539 1 510 . 1 1 46 46 ILE HG12 H 1 1.251 0.005 . 2 . . . . 46 ILE HG12 . 19539 1 511 . 1 1 46 46 ILE HG13 H 1 1.572 0.004 . 2 . . . . 46 ILE HG13 . 19539 1 512 . 1 1 46 46 ILE HG21 H 1 0.956 0.003 . 1 . . . . 46 ILE QG2 . 19539 1 513 . 1 1 46 46 ILE HG22 H 1 0.956 0.003 . 1 . . . . 46 ILE QG2 . 19539 1 514 . 1 1 46 46 ILE HG23 H 1 0.956 0.003 . 1 . . . . 46 ILE QG2 . 19539 1 515 . 1 1 46 46 ILE HD11 H 1 0.900 0.007 . 1 . . . . 46 ILE QD1 . 19539 1 516 . 1 1 46 46 ILE HD12 H 1 0.900 0.007 . 1 . . . . 46 ILE QD1 . 19539 1 517 . 1 1 46 46 ILE HD13 H 1 0.900 0.007 . 1 . . . . 46 ILE QD1 . 19539 1 518 . 1 1 46 46 ILE C C 13 178.546 0.000 . 1 . . . . 46 ILE C . 19539 1 519 . 1 1 46 46 ILE CA C 13 63.884 0.088 . 1 . . . . 46 ILE CA . 19539 1 520 . 1 1 46 46 ILE CB C 13 37.730 0.061 . 1 . . . . 46 ILE CB . 19539 1 521 . 1 1 46 46 ILE CG1 C 13 28.389 0.046 . 1 . . . . 46 ILE CG1 . 19539 1 522 . 1 1 46 46 ILE CG2 C 13 17.461 0.028 . 1 . . . . 46 ILE CG2 . 19539 1 523 . 1 1 46 46 ILE CD1 C 13 12.462 0.100 . 1 . . . . 46 ILE CD1 . 19539 1 524 . 1 1 46 46 ILE N N 15 122.902 0.038 . 1 . . . . 46 ILE N . 19539 1 525 . 1 1 47 47 LEU H H 1 8.662 0.004 . 1 . . . . 47 LEU H . 19539 1 526 . 1 1 47 47 LEU HA H 1 4.153 0.004 . 1 . . . . 47 LEU HA . 19539 1 527 . 1 1 47 47 LEU HB2 H 1 1.366 0.003 . 2 . . . . 47 LEU HB2 . 19539 1 528 . 1 1 47 47 LEU HB3 H 1 1.676 0.006 . 2 . . . . 47 LEU HB3 . 19539 1 529 . 1 1 47 47 LEU HG H 1 1.903 0.009 . 1 . . . . 47 LEU HG . 19539 1 530 . 1 1 47 47 LEU HD11 H 1 0.890 0.004 . 2 . . . . 47 LEU QD1 . 19539 1 531 . 1 1 47 47 LEU HD12 H 1 0.890 0.004 . 2 . . . . 47 LEU QD1 . 19539 1 532 . 1 1 47 47 LEU HD13 H 1 0.890 0.004 . 2 . . . . 47 LEU QD1 . 19539 1 533 . 1 1 47 47 LEU HD21 H 1 0.962 0.007 . 2 . . . . 47 LEU QD2 . 19539 1 534 . 1 1 47 47 LEU HD22 H 1 0.962 0.007 . 2 . . . . 47 LEU QD2 . 19539 1 535 . 1 1 47 47 LEU HD23 H 1 0.962 0.007 . 2 . . . . 47 LEU QD2 . 19539 1 536 . 1 1 47 47 LEU C C 13 180.588 0.000 . 1 . . . . 47 LEU C . 19539 1 537 . 1 1 47 47 LEU CA C 13 57.385 0.109 . 1 . . . . 47 LEU CA . 19539 1 538 . 1 1 47 47 LEU CB C 13 42.373 0.067 . 1 . . . . 47 LEU CB . 19539 1 539 . 1 1 47 47 LEU CG C 13 26.791 0.073 . 1 . . . . 47 LEU CG . 19539 1 540 . 1 1 47 47 LEU CD1 C 13 22.732 0.092 . 1 . . . . 47 LEU CD1 . 19539 1 541 . 1 1 47 47 LEU CD2 C 13 25.547 0.095 . 1 . . . . 47 LEU CD2 . 19539 1 542 . 1 1 47 47 LEU N N 15 121.329 0.024 . 1 . . . . 47 LEU N . 19539 1 543 . 1 1 48 48 GLY H H 1 8.513 0.004 . 1 . . . . 48 GLY H . 19539 1 544 . 1 1 48 48 GLY HA2 H 1 3.624 0.004 . 2 . . . . 48 GLY HA2 . 19539 1 545 . 1 1 48 48 GLY HA3 H 1 3.924 0.007 . 2 . . . . 48 GLY HA3 . 19539 1 546 . 1 1 48 48 GLY C C 13 175.167 0.000 . 1 . . . . 48 GLY C . 19539 1 547 . 1 1 48 48 GLY CA C 13 47.572 0.124 . 1 . . . . 48 GLY CA . 19539 1 548 . 1 1 48 48 GLY N N 15 106.787 0.043 . 1 . . . . 48 GLY N . 19539 1 549 . 1 1 49 49 VAL H H 1 7.356 0.006 . 1 . . . . 49 VAL H . 19539 1 550 . 1 1 49 49 VAL HA H 1 3.637 0.006 . 1 . . . . 49 VAL HA . 19539 1 551 . 1 1 49 49 VAL HB H 1 2.274 0.004 . 1 . . . . 49 VAL HB . 19539 1 552 . 1 1 49 49 VAL HG11 H 1 1.026 0.005 . 2 . . . . 49 VAL QG1 . 19539 1 553 . 1 1 49 49 VAL HG12 H 1 1.026 0.005 . 2 . . . . 49 VAL QG1 . 19539 1 554 . 1 1 49 49 VAL HG13 H 1 1.026 0.005 . 2 . . . . 49 VAL QG1 . 19539 1 555 . 1 1 49 49 VAL HG21 H 1 1.156 0.005 . 2 . . . . 49 VAL QG2 . 19539 1 556 . 1 1 49 49 VAL HG22 H 1 1.156 0.005 . 2 . . . . 49 VAL QG2 . 19539 1 557 . 1 1 49 49 VAL HG23 H 1 1.156 0.005 . 2 . . . . 49 VAL QG2 . 19539 1 558 . 1 1 49 49 VAL C C 13 179.179 0.000 . 1 . . . . 49 VAL C . 19539 1 559 . 1 1 49 49 VAL CA C 13 66.967 0.023 . 1 . . . . 49 VAL CA . 19539 1 560 . 1 1 49 49 VAL CB C 13 31.856 0.057 . 1 . . . . 49 VAL CB . 19539 1 561 . 1 1 49 49 VAL CG1 C 13 21.283 0.054 . 1 . . . . 49 VAL CG1 . 19539 1 562 . 1 1 49 49 VAL CG2 C 13 22.800 0.059 . 1 . . . . 49 VAL CG2 . 19539 1 563 . 1 1 49 49 VAL N N 15 121.074 0.069 . 1 . . . . 49 VAL N . 19539 1 564 . 1 1 50 50 GLU H H 1 7.532 0.003 . 1 . . . . 50 GLU H . 19539 1 565 . 1 1 50 50 GLU HA H 1 4.212 0.005 . 1 . . . . 50 GLU HA . 19539 1 566 . 1 1 50 50 GLU HB2 H 1 2.225 0.007 . 2 . . . . 50 GLU HB2 . 19539 1 567 . 1 1 50 50 GLU HB3 H 1 2.225 0.007 . 2 . . . . 50 GLU HB3 . 19539 1 568 . 1 1 50 50 GLU HG2 H 1 2.380 0.004 . 2 . . . . 50 GLU HG2 . 19539 1 569 . 1 1 50 50 GLU HG3 H 1 2.525 0.005 . 2 . . . . 50 GLU HG3 . 19539 1 570 . 1 1 50 50 GLU C C 13 179.017 0.000 . 1 . . . . 50 GLU C . 19539 1 571 . 1 1 50 50 GLU CA C 13 58.805 0.086 . 1 . . . . 50 GLU CA . 19539 1 572 . 1 1 50 50 GLU CB C 13 29.045 0.086 . 1 . . . . 50 GLU CB . 19539 1 573 . 1 1 50 50 GLU CG C 13 35.901 0.059 . 1 . . . . 50 GLU CG . 19539 1 574 . 1 1 50 50 GLU N N 15 119.899 0.046 . 1 . . . . 50 GLU N . 19539 1 575 . 1 1 51 51 PHE H H 1 8.344 0.006 . 1 . . . . 51 PHE H . 19539 1 576 . 1 1 51 51 PHE HA H 1 4.761 0.006 . 1 . . . . 51 PHE HA . 19539 1 577 . 1 1 51 51 PHE HB2 H 1 3.023 0.009 . 2 . . . . 51 PHE HB2 . 19539 1 578 . 1 1 51 51 PHE HB3 H 1 3.252 0.006 . 2 . . . . 51 PHE HB3 . 19539 1 579 . 1 1 51 51 PHE HD1 H 1 7.000 0.006 . 1 . . . . 51 PHE HD1 . 19539 1 580 . 1 1 51 51 PHE HD2 H 1 7.000 0.006 . 1 . . . . 51 PHE HD2 . 19539 1 581 . 1 1 51 51 PHE HE1 H 1 6.903 0.011 . 1 . . . . 51 PHE HE1 . 19539 1 582 . 1 1 51 51 PHE HE2 H 1 6.903 0.011 . 1 . . . . 51 PHE HE2 . 19539 1 583 . 1 1 51 51 PHE C C 13 177.580 0.000 . 1 . . . . 51 PHE C . 19539 1 584 . 1 1 51 51 PHE CA C 13 60.629 0.127 . 1 . . . . 51 PHE CA . 19539 1 585 . 1 1 51 51 PHE CB C 13 39.718 0.047 . 1 . . . . 51 PHE CB . 19539 1 586 . 1 1 51 51 PHE CD1 C 13 131.440 0.002 . 1 . . . . 51 PHE CD1 . 19539 1 587 . 1 1 51 51 PHE CE1 C 13 130.453 0.054 . 1 . . . . 51 PHE CE1 . 19539 1 588 . 1 1 51 51 PHE N N 15 123.147 0.027 . 1 . . . . 51 PHE N . 19539 1 589 . 1 1 52 52 VAL H H 1 8.417 0.007 . 1 . . . . 52 VAL H . 19539 1 590 . 1 1 52 52 VAL HA H 1 3.194 0.006 . 1 . . . . 52 VAL HA . 19539 1 591 . 1 1 52 52 VAL HB H 1 2.038 0.007 . 1 . . . . 52 VAL HB . 19539 1 592 . 1 1 52 52 VAL HG11 H 1 0.666 0.007 . 2 . . . . 52 VAL QG1 . 19539 1 593 . 1 1 52 52 VAL HG12 H 1 0.666 0.007 . 2 . . . . 52 VAL QG1 . 19539 1 594 . 1 1 52 52 VAL HG13 H 1 0.666 0.007 . 2 . . . . 52 VAL QG1 . 19539 1 595 . 1 1 52 52 VAL HG21 H 1 0.993 0.004 . 2 . . . . 52 VAL QG2 . 19539 1 596 . 1 1 52 52 VAL HG22 H 1 0.993 0.004 . 2 . . . . 52 VAL QG2 . 19539 1 597 . 1 1 52 52 VAL HG23 H 1 0.993 0.004 . 2 . . . . 52 VAL QG2 . 19539 1 598 . 1 1 52 52 VAL C C 13 177.094 0.000 . 1 . . . . 52 VAL C . 19539 1 599 . 1 1 52 52 VAL CA C 13 67.471 0.085 . 1 . . . . 52 VAL CA . 19539 1 600 . 1 1 52 52 VAL CB C 13 31.193 0.064 . 1 . . . . 52 VAL CB . 19539 1 601 . 1 1 52 52 VAL CG1 C 13 21.397 0.065 . 1 . . . . 52 VAL CG1 . 19539 1 602 . 1 1 52 52 VAL CG2 C 13 24.608 0.027 . 1 . . . . 52 VAL CG2 . 19539 1 603 . 1 1 52 52 VAL N N 15 119.783 0.053 . 1 . . . . 52 VAL N . 19539 1 604 . 1 1 53 53 ALA H H 1 7.879 0.003 . 1 . . . . 53 ALA H . 19539 1 605 . 1 1 53 53 ALA HA H 1 4.203 0.005 . 1 . . . . 53 ALA HA . 19539 1 606 . 1 1 53 53 ALA HB1 H 1 1.589 0.006 . 1 . . . . 53 ALA QB . 19539 1 607 . 1 1 53 53 ALA HB2 H 1 1.589 0.006 . 1 . . . . 53 ALA QB . 19539 1 608 . 1 1 53 53 ALA HB3 H 1 1.589 0.006 . 1 . . . . 53 ALA QB . 19539 1 609 . 1 1 53 53 ALA C C 13 180.312 0.000 . 1 . . . . 53 ALA C . 19539 1 610 . 1 1 53 53 ALA CA C 13 55.817 0.069 . 1 . . . . 53 ALA CA . 19539 1 611 . 1 1 53 53 ALA CB C 13 17.293 0.075 . 1 . . . . 53 ALA CB . 19539 1 612 . 1 1 53 53 ALA N N 15 122.189 0.017 . 1 . . . . 53 ALA N . 19539 1 613 . 1 1 54 54 PHE H H 1 7.878 0.004 . 1 . . . . 54 PHE H . 19539 1 614 . 1 1 54 54 PHE HA H 1 4.241 0.004 . 1 . . . . 54 PHE HA . 19539 1 615 . 1 1 54 54 PHE HB2 H 1 3.282 0.006 . 2 . . . . 54 PHE HB2 . 19539 1 616 . 1 1 54 54 PHE HB3 H 1 3.504 0.003 . 2 . . . . 54 PHE HB3 . 19539 1 617 . 1 1 54 54 PHE HD1 H 1 6.987 0.006 . 1 . . . . 54 PHE HD1 . 19539 1 618 . 1 1 54 54 PHE HD2 H 1 6.987 0.006 . 1 . . . . 54 PHE HD2 . 19539 1 619 . 1 1 54 54 PHE HE1 H 1 7.442 0.002 . 1 . . . . 54 PHE HE1 . 19539 1 620 . 1 1 54 54 PHE HE2 H 1 7.442 0.002 . 1 . . . . 54 PHE HE2 . 19539 1 621 . 1 1 54 54 PHE HZ H 1 7.249 0.006 . 1 . . . . 54 PHE HZ . 19539 1 622 . 1 1 54 54 PHE C C 13 178.778 0.000 . 1 . . . . 54 PHE C . 19539 1 623 . 1 1 54 54 PHE CA C 13 61.581 0.087 . 1 . . . . 54 PHE CA . 19539 1 624 . 1 1 54 54 PHE CB C 13 37.844 0.081 . 1 . . . . 54 PHE CB . 19539 1 625 . 1 1 54 54 PHE CD1 C 13 131.901 0.007 . 1 . . . . 54 PHE CD1 . 19539 1 626 . 1 1 54 54 PHE CD2 C 13 130.367 0.000 . 1 . . . . 54 PHE CD2 . 19539 1 627 . 1 1 54 54 PHE CE1 C 13 131.646 0.026 . 1 . . . . 54 PHE CE1 . 19539 1 628 . 1 1 54 54 PHE N N 15 120.638 0.018 . 1 . . . . 54 PHE N . 19539 1 629 . 1 1 55 55 VAL H H 1 8.204 0.006 . 1 . . . . 55 VAL H . 19539 1 630 . 1 1 55 55 VAL HA H 1 3.100 0.005 . 1 . . . . 55 VAL HA . 19539 1 631 . 1 1 55 55 VAL HB H 1 2.259 0.008 . 1 . . . . 55 VAL HB . 19539 1 632 . 1 1 55 55 VAL HG11 H 1 0.628 0.003 . 2 . . . . 55 VAL QG1 . 19539 1 633 . 1 1 55 55 VAL HG12 H 1 0.628 0.003 . 2 . . . . 55 VAL QG1 . 19539 1 634 . 1 1 55 55 VAL HG13 H 1 0.628 0.003 . 2 . . . . 55 VAL QG1 . 19539 1 635 . 1 1 55 55 VAL HG21 H 1 0.829 0.006 . 2 . . . . 55 VAL QG2 . 19539 1 636 . 1 1 55 55 VAL HG22 H 1 0.829 0.006 . 2 . . . . 55 VAL QG2 . 19539 1 637 . 1 1 55 55 VAL HG23 H 1 0.829 0.006 . 2 . . . . 55 VAL QG2 . 19539 1 638 . 1 1 55 55 VAL C C 13 177.312 0.000 . 1 . . . . 55 VAL C . 19539 1 639 . 1 1 55 55 VAL CA C 13 67.368 0.082 . 1 . . . . 55 VAL CA . 19539 1 640 . 1 1 55 55 VAL CB C 13 31.395 0.048 . 1 . . . . 55 VAL CB . 19539 1 641 . 1 1 55 55 VAL CG1 C 13 23.054 0.045 . 1 . . . . 55 VAL CG1 . 19539 1 642 . 1 1 55 55 VAL CG2 C 13 22.168 0.092 . 1 . . . . 55 VAL CG2 . 19539 1 643 . 1 1 55 55 VAL N N 15 125.396 0.020 . 1 . . . . 55 VAL N . 19539 1 644 . 1 1 56 56 ASN H H 1 8.608 0.005 . 1 . . . . 56 ASN H . 19539 1 645 . 1 1 56 56 ASN HA H 1 4.262 0.009 . 1 . . . . 56 ASN HA . 19539 1 646 . 1 1 56 56 ASN HB2 H 1 2.777 0.008 . 2 . . . . 56 ASN HB2 . 19539 1 647 . 1 1 56 56 ASN HB3 H 1 2.905 0.005 . 2 . . . . 56 ASN HB3 . 19539 1 648 . 1 1 56 56 ASN HD21 H 1 7.609 0.003 . 2 . . . . 56 ASN HD21 . 19539 1 649 . 1 1 56 56 ASN HD22 H 1 7.245 0.003 . 2 . . . . 56 ASN HD22 . 19539 1 650 . 1 1 56 56 ASN C C 13 178.924 0.000 . 1 . . . . 56 ASN C . 19539 1 651 . 1 1 56 56 ASN CA C 13 55.971 0.085 . 1 . . . . 56 ASN CA . 19539 1 652 . 1 1 56 56 ASN CB C 13 37.571 0.042 . 1 . . . . 56 ASN CB . 19539 1 653 . 1 1 56 56 ASN N N 15 118.615 0.018 . 1 . . . . 56 ASN N . 19539 1 654 . 1 1 56 56 ASN ND2 N 15 107.766 0.023 . 1 . . . . 56 ASN ND2 . 19539 1 655 . 1 1 57 57 GLN H H 1 8.432 0.004 . 1 . . . . 57 GLN H . 19539 1 656 . 1 1 57 57 GLN HA H 1 4.025 0.004 . 1 . . . . 57 GLN HA . 19539 1 657 . 1 1 57 57 GLN HB2 H 1 1.956 0.008 . 2 . . . . 57 GLN HB2 . 19539 1 658 . 1 1 57 57 GLN HB3 H 1 2.102 0.008 . 2 . . . . 57 GLN HB3 . 19539 1 659 . 1 1 57 57 GLN HG2 H 1 2.359 0.005 . 2 . . . . 57 GLN HG2 . 19539 1 660 . 1 1 57 57 GLN HG3 H 1 2.359 0.005 . 2 . . . . 57 GLN HG3 . 19539 1 661 . 1 1 57 57 GLN HE21 H 1 7.383 0.002 . 2 . . . . 57 GLN HE21 . 19539 1 662 . 1 1 57 57 GLN HE22 H 1 6.826 0.001 . 2 . . . . 57 GLN HE22 . 19539 1 663 . 1 1 57 57 GLN C C 13 178.386 0.000 . 1 . . . . 57 GLN C . 19539 1 664 . 1 1 57 57 GLN CA C 13 58.219 0.090 . 1 . . . . 57 GLN CA . 19539 1 665 . 1 1 57 57 GLN CB C 13 28.799 0.026 . 1 . . . . 57 GLN CB . 19539 1 666 . 1 1 57 57 GLN CG C 13 33.796 0.045 . 1 . . . . 57 GLN CG . 19539 1 667 . 1 1 57 57 GLN N N 15 118.844 0.027 . 1 . . . . 57 GLN N . 19539 1 668 . 1 1 57 57 GLN NE2 N 15 111.492 0.043 . 1 . . . . 57 GLN NE2 . 19539 1 669 . 1 1 58 58 THR H H 1 8.031 0.004 . 1 . . . . 58 THR H . 19539 1 670 . 1 1 58 58 THR HA H 1 3.404 0.003 . 1 . . . . 58 THR HA . 19539 1 671 . 1 1 58 58 THR HB H 1 3.161 0.002 . 1 . . . . 58 THR HB . 19539 1 672 . 1 1 58 58 THR HG21 H 1 0.124 0.004 . 1 . . . . 58 THR QG2 . 19539 1 673 . 1 1 58 58 THR HG22 H 1 0.124 0.004 . 1 . . . . 58 THR QG2 . 19539 1 674 . 1 1 58 58 THR HG23 H 1 0.124 0.004 . 1 . . . . 58 THR QG2 . 19539 1 675 . 1 1 58 58 THR C C 13 175.500 0.000 . 1 . . . . 58 THR C . 19539 1 676 . 1 1 58 58 THR CA C 13 66.400 0.095 . 1 . . . . 58 THR CA . 19539 1 677 . 1 1 58 58 THR CB C 13 68.596 0.078 . 1 . . . . 58 THR CB . 19539 1 678 . 1 1 58 58 THR CG2 C 13 20.141 0.039 . 1 . . . . 58 THR CG2 . 19539 1 679 . 1 1 58 58 THR N N 15 116.156 0.028 . 1 . . . . 58 THR N . 19539 1 680 . 1 1 59 59 TYR H H 1 7.639 0.003 . 1 . . . . 59 TYR H . 19539 1 681 . 1 1 59 59 TYR HA H 1 4.497 0.008 . 1 . . . . 59 TYR HA . 19539 1 682 . 1 1 59 59 TYR HB2 H 1 2.479 0.008 . 2 . . . . 59 TYR HB2 . 19539 1 683 . 1 1 59 59 TYR HB3 H 1 3.164 0.003 . 2 . . . . 59 TYR HB3 . 19539 1 684 . 1 1 59 59 TYR HD1 H 1 7.135 0.007 . 1 . . . . 59 TYR HD1 . 19539 1 685 . 1 1 59 59 TYR HD2 H 1 7.135 0.007 . 1 . . . . 59 TYR HD2 . 19539 1 686 . 1 1 59 59 TYR HE1 H 1 6.551 0.006 . 1 . . . . 59 TYR HE1 . 19539 1 687 . 1 1 59 59 TYR HE2 H 1 6.551 0.006 . 1 . . . . 59 TYR HE2 . 19539 1 688 . 1 1 59 59 TYR C C 13 174.984 0.000 . 1 . . . . 59 TYR C . 19539 1 689 . 1 1 59 59 TYR CA C 13 59.186 0.119 . 1 . . . . 59 TYR CA . 19539 1 690 . 1 1 59 59 TYR CB C 13 38.409 0.090 . 1 . . . . 59 TYR CB . 19539 1 691 . 1 1 59 59 TYR CD1 C 13 132.971 0.005 . 1 . . . . 59 TYR CD1 . 19539 1 692 . 1 1 59 59 TYR CD2 C 13 130.173 0.000 . 1 . . . . 59 TYR CD2 . 19539 1 693 . 1 1 59 59 TYR CE1 C 13 117.854 0.000 . 1 . . . . 59 TYR CE1 . 19539 1 694 . 1 1 59 59 TYR N N 15 114.928 0.028 . 1 . . . . 59 TYR N . 19539 1 695 . 1 1 60 60 GLY H H 1 7.575 0.003 . 1 . . . . 60 GLY H . 19539 1 696 . 1 1 60 60 GLY HA2 H 1 3.883 0.006 . 2 . . . . 60 GLY HA2 . 19539 1 697 . 1 1 60 60 GLY HA3 H 1 3.997 0.007 . 2 . . . . 60 GLY HA3 . 19539 1 698 . 1 1 60 60 GLY C C 13 175.144 0.000 . 1 . . . . 60 GLY C . 19539 1 699 . 1 1 60 60 GLY CA C 13 47.547 0.015 . 1 . . . . 60 GLY CA . 19539 1 700 . 1 1 60 60 GLY N N 15 111.320 0.039 . 1 . . . . 60 GLY N . 19539 1 701 . 1 1 61 61 LEU H H 1 7.839 0.006 . 1 . . . . 61 LEU H . 19539 1 702 . 1 1 61 61 LEU HA H 1 4.655 0.006 . 1 . . . . 61 LEU HA . 19539 1 703 . 1 1 61 61 LEU HB2 H 1 1.717 0.006 . 2 . . . . 61 LEU HB2 . 19539 1 704 . 1 1 61 61 LEU HB3 H 1 2.168 0.005 . 2 . . . . 61 LEU HB3 . 19539 1 705 . 1 1 61 61 LEU HG H 1 1.486 0.009 . 1 . . . . 61 LEU HG . 19539 1 706 . 1 1 61 61 LEU HD11 H 1 0.740 0.009 . 2 . . . . 61 LEU QD1 . 19539 1 707 . 1 1 61 61 LEU HD12 H 1 0.740 0.009 . 2 . . . . 61 LEU QD1 . 19539 1 708 . 1 1 61 61 LEU HD13 H 1 0.740 0.009 . 2 . . . . 61 LEU QD1 . 19539 1 709 . 1 1 61 61 LEU HD21 H 1 0.822 0.004 . 2 . . . . 61 LEU QD2 . 19539 1 710 . 1 1 61 61 LEU HD22 H 1 0.822 0.004 . 2 . . . . 61 LEU QD2 . 19539 1 711 . 1 1 61 61 LEU HD23 H 1 0.822 0.004 . 2 . . . . 61 LEU QD2 . 19539 1 712 . 1 1 61 61 LEU C C 13 174.712 0.000 . 1 . . . . 61 LEU C . 19539 1 713 . 1 1 61 61 LEU CA C 13 53.139 0.017 . 1 . . . . 61 LEU CA . 19539 1 714 . 1 1 61 61 LEU CB C 13 44.940 0.134 . 1 . . . . 61 LEU CB . 19539 1 715 . 1 1 61 61 LEU CG C 13 26.971 0.034 . 1 . . . . 61 LEU CG . 19539 1 716 . 1 1 61 61 LEU CD1 C 13 22.719 0.036 . 1 . . . . 61 LEU CD1 . 19539 1 717 . 1 1 61 61 LEU CD2 C 13 26.053 0.059 . 1 . . . . 61 LEU CD2 . 19539 1 718 . 1 1 61 61 LEU N N 15 118.064 0.031 . 1 . . . . 61 LEU N . 19539 1 719 . 1 1 62 62 ASP H H 1 8.308 0.003 . 1 . . . . 62 ASP H . 19539 1 720 . 1 1 62 62 ASP HA H 1 4.693 0.006 . 1 . . . . 62 ASP HA . 19539 1 721 . 1 1 62 62 ASP HB2 H 1 2.414 0.005 . 2 . . . . 62 ASP HB2 . 19539 1 722 . 1 1 62 62 ASP HB3 H 1 2.521 0.006 . 2 . . . . 62 ASP HB3 . 19539 1 723 . 1 1 62 62 ASP C C 13 176.386 0.000 . 1 . . . . 62 ASP C . 19539 1 724 . 1 1 62 62 ASP CA C 13 52.630 0.158 . 1 . . . . 62 ASP CA . 19539 1 725 . 1 1 62 62 ASP CB C 13 40.814 0.068 . 1 . . . . 62 ASP CB . 19539 1 726 . 1 1 62 62 ASP N N 15 121.024 0.039 . 1 . . . . 62 ASP N . 19539 1 727 . 1 1 63 63 GLU H H 1 9.001 0.002 . 1 . . . . 63 GLU H . 19539 1 728 . 1 1 63 63 GLU HA H 1 4.442 0.003 . 1 . . . . 63 GLU HA . 19539 1 729 . 1 1 63 63 GLU HB2 H 1 1.860 0.005 . 2 . . . . 63 GLU HB2 . 19539 1 730 . 1 1 63 63 GLU HB3 H 1 2.217 0.008 . 2 . . . . 63 GLU HB3 . 19539 1 731 . 1 1 63 63 GLU HG2 H 1 2.142 0.010 . 2 . . . . 63 GLU HG2 . 19539 1 732 . 1 1 63 63 GLU HG3 H 1 2.517 0.005 . 2 . . . . 63 GLU HG3 . 19539 1 733 . 1 1 63 63 GLU C C 13 177.745 0.000 . 1 . . . . 63 GLU C . 19539 1 734 . 1 1 63 63 GLU CA C 13 55.697 0.102 . 1 . . . . 63 GLU CA . 19539 1 735 . 1 1 63 63 GLU CB C 13 29.938 0.080 . 1 . . . . 63 GLU CB . 19539 1 736 . 1 1 63 63 GLU CG C 13 35.780 0.051 . 1 . . . . 63 GLU CG . 19539 1 737 . 1 1 63 63 GLU N N 15 119.265 0.015 . 1 . . . . 63 GLU N . 19539 1 738 . 1 1 64 64 LYS H H 1 8.881 0.003 . 1 . . . . 64 LYS H . 19539 1 739 . 1 1 64 64 LYS HA H 1 4.502 0.006 . 1 . . . . 64 LYS HA . 19539 1 740 . 1 1 64 64 LYS HB2 H 1 1.774 0.004 . 2 . . . . 64 LYS HB2 . 19539 1 741 . 1 1 64 64 LYS HB3 H 1 2.129 0.003 . 2 . . . . 64 LYS HB3 . 19539 1 742 . 1 1 64 64 LYS HG2 H 1 1.545 0.015 . 2 . . . . 64 LYS HG2 . 19539 1 743 . 1 1 64 64 LYS HG3 H 1 1.545 0.015 . 2 . . . . 64 LYS HG3 . 19539 1 744 . 1 1 64 64 LYS HD2 H 1 1.681 0.003 . 2 . . . . 64 LYS HD2 . 19539 1 745 . 1 1 64 64 LYS HD3 H 1 1.681 0.003 . 2 . . . . 64 LYS HD3 . 19539 1 746 . 1 1 64 64 LYS HE2 H 1 3.014 0.003 . 2 . . . . 64 LYS HE2 . 19539 1 747 . 1 1 64 64 LYS HE3 H 1 3.014 0.003 . 2 . . . . 64 LYS HE3 . 19539 1 748 . 1 1 64 64 LYS C C 13 177.007 0.000 . 1 . . . . 64 LYS C . 19539 1 749 . 1 1 64 64 LYS CA C 13 54.466 0.097 . 1 . . . . 64 LYS CA . 19539 1 750 . 1 1 64 64 LYS CB C 13 34.065 0.048 . 1 . . . . 64 LYS CB . 19539 1 751 . 1 1 64 64 LYS CG C 13 25.270 0.042 . 1 . . . . 64 LYS CG . 19539 1 752 . 1 1 64 64 LYS CD C 13 28.617 0.022 . 1 . . . . 64 LYS CD . 19539 1 753 . 1 1 64 64 LYS CE C 13 42.502 0.058 . 1 . . . . 64 LYS CE . 19539 1 754 . 1 1 64 64 LYS N N 15 120.703 0.033 . 1 . . . . 64 LYS N . 19539 1 755 . 1 1 65 65 ALA H H 1 8.650 0.003 . 1 . . . . 65 ALA H . 19539 1 756 . 1 1 65 65 ALA HA H 1 3.998 0.001 . 1 . . . . 65 ALA HA . 19539 1 757 . 1 1 65 65 ALA HB1 H 1 1.448 0.005 . 1 . . . . 65 ALA QB . 19539 1 758 . 1 1 65 65 ALA HB2 H 1 1.448 0.005 . 1 . . . . 65 ALA QB . 19539 1 759 . 1 1 65 65 ALA HB3 H 1 1.448 0.005 . 1 . . . . 65 ALA QB . 19539 1 760 . 1 1 65 65 ALA C C 13 179.109 0.000 . 1 . . . . 65 ALA C . 19539 1 761 . 1 1 65 65 ALA CA C 13 55.470 0.091 . 1 . . . . 65 ALA CA . 19539 1 762 . 1 1 65 65 ALA CB C 13 18.083 0.087 . 1 . . . . 65 ALA CB . 19539 1 763 . 1 1 65 65 ALA N N 15 121.064 0.022 . 1 . . . . 65 ALA N . 19539 1 764 . 1 1 66 66 GLY H H 1 8.161 0.003 . 1 . . . . 66 GLY H . 19539 1 765 . 1 1 66 66 GLY HA2 H 1 3.968 0.011 . 2 . . . . 66 GLY HA2 . 19539 1 766 . 1 1 66 66 GLY HA3 H 1 3.968 0.011 . 2 . . . . 66 GLY HA3 . 19539 1 767 . 1 1 66 66 GLY C C 13 175.987 0.000 . 1 . . . . 66 GLY C . 19539 1 768 . 1 1 66 66 GLY CA C 13 46.614 0.100 . 1 . . . . 66 GLY CA . 19539 1 769 . 1 1 66 66 GLY N N 15 103.737 0.035 . 1 . . . . 66 GLY N . 19539 1 770 . 1 1 67 67 ILE H H 1 8.205 0.005 . 1 . . . . 67 ILE H . 19539 1 771 . 1 1 67 67 ILE HA H 1 4.280 0.006 . 1 . . . . 67 ILE HA . 19539 1 772 . 1 1 67 67 ILE HB H 1 2.114 0.009 . 1 . . . . 67 ILE HB . 19539 1 773 . 1 1 67 67 ILE HG12 H 1 1.368 0.008 . 2 . . . . 67 ILE HG12 . 19539 1 774 . 1 1 67 67 ILE HG13 H 1 1.368 0.008 . 2 . . . . 67 ILE HG13 . 19539 1 775 . 1 1 67 67 ILE HG21 H 1 1.062 0.006 . 1 . . . . 67 ILE QG2 . 19539 1 776 . 1 1 67 67 ILE HG22 H 1 1.062 0.006 . 1 . . . . 67 ILE QG2 . 19539 1 777 . 1 1 67 67 ILE HG23 H 1 1.062 0.006 . 1 . . . . 67 ILE QG2 . 19539 1 778 . 1 1 67 67 ILE HD11 H 1 0.807 0.004 . 1 . . . . 67 ILE QD1 . 19539 1 779 . 1 1 67 67 ILE HD12 H 1 0.807 0.004 . 1 . . . . 67 ILE QD1 . 19539 1 780 . 1 1 67 67 ILE HD13 H 1 0.807 0.004 . 1 . . . . 67 ILE QD1 . 19539 1 781 . 1 1 67 67 ILE C C 13 176.200 0.000 . 1 . . . . 67 ILE C . 19539 1 782 . 1 1 67 67 ILE CA C 13 62.862 0.111 . 1 . . . . 67 ILE CA . 19539 1 783 . 1 1 67 67 ILE CB C 13 38.252 0.065 . 1 . . . . 67 ILE CB . 19539 1 784 . 1 1 67 67 ILE CG1 C 13 27.296 0.096 . 1 . . . . 67 ILE CG1 . 19539 1 785 . 1 1 67 67 ILE CG2 C 13 19.117 0.051 . 1 . . . . 67 ILE CG2 . 19539 1 786 . 1 1 67 67 ILE CD1 C 13 14.727 0.042 . 1 . . . . 67 ILE CD1 . 19539 1 787 . 1 1 67 67 ILE N N 15 121.817 0.052 . 1 . . . . 67 ILE N . 19539 1 788 . 1 1 68 68 LEU H H 1 7.247 0.004 . 1 . . . . 68 LEU H . 19539 1 789 . 1 1 68 68 LEU HA H 1 4.133 0.008 . 1 . . . . 68 LEU HA . 19539 1 790 . 1 1 68 68 LEU HB2 H 1 1.322 0.006 . 2 . . . . 68 LEU HB2 . 19539 1 791 . 1 1 68 68 LEU HB3 H 1 1.492 0.010 . 2 . . . . 68 LEU HB3 . 19539 1 792 . 1 1 68 68 LEU HG H 1 1.537 0.006 . 1 . . . . 68 LEU HG . 19539 1 793 . 1 1 68 68 LEU HD11 H 1 0.761 0.009 . 2 . . . . 68 LEU QD1 . 19539 1 794 . 1 1 68 68 LEU HD12 H 1 0.761 0.009 . 2 . . . . 68 LEU QD1 . 19539 1 795 . 1 1 68 68 LEU HD13 H 1 0.761 0.009 . 2 . . . . 68 LEU QD1 . 19539 1 796 . 1 1 68 68 LEU HD21 H 1 0.389 0.003 . 2 . . . . 68 LEU QD2 . 19539 1 797 . 1 1 68 68 LEU HD22 H 1 0.389 0.003 . 2 . . . . 68 LEU QD2 . 19539 1 798 . 1 1 68 68 LEU HD23 H 1 0.389 0.003 . 2 . . . . 68 LEU QD2 . 19539 1 799 . 1 1 68 68 LEU C C 13 177.327 0.000 . 1 . . . . 68 LEU C . 19539 1 800 . 1 1 68 68 LEU CA C 13 55.958 0.086 . 1 . . . . 68 LEU CA . 19539 1 801 . 1 1 68 68 LEU CB C 13 40.510 0.059 . 1 . . . . 68 LEU CB . 19539 1 802 . 1 1 68 68 LEU CG C 13 26.562 0.053 . 1 . . . . 68 LEU CG . 19539 1 803 . 1 1 68 68 LEU CD1 C 13 25.827 0.033 . 1 . . . . 68 LEU CD1 . 19539 1 804 . 1 1 68 68 LEU CD2 C 13 21.884 0.040 . 1 . . . . 68 LEU CD2 . 19539 1 805 . 1 1 68 68 LEU N N 15 116.956 0.019 . 1 . . . . 68 LEU N . 19539 1 806 . 1 1 69 69 TYR H H 1 7.521 0.002 . 1 . . . . 69 TYR H . 19539 1 807 . 1 1 69 69 TYR HA H 1 4.489 0.004 . 1 . . . . 69 TYR HA . 19539 1 808 . 1 1 69 69 TYR HB2 H 1 2.986 0.005 . 2 . . . . 69 TYR HB2 . 19539 1 809 . 1 1 69 69 TYR HB3 H 1 3.168 0.005 . 2 . . . . 69 TYR HB3 . 19539 1 810 . 1 1 69 69 TYR HD1 H 1 7.172 0.001 . 1 . . . . 69 TYR HD1 . 19539 1 811 . 1 1 69 69 TYR HD2 H 1 7.172 0.001 . 1 . . . . 69 TYR HD2 . 19539 1 812 . 1 1 69 69 TYR HE1 H 1 6.845 0.002 . 1 . . . . 69 TYR HE1 . 19539 1 813 . 1 1 69 69 TYR HE2 H 1 6.845 0.002 . 1 . . . . 69 TYR HE2 . 19539 1 814 . 1 1 69 69 TYR C C 13 177.381 0.000 . 1 . . . . 69 TYR C . 19539 1 815 . 1 1 69 69 TYR CA C 13 58.862 0.092 . 1 . . . . 69 TYR CA . 19539 1 816 . 1 1 69 69 TYR CB C 13 38.282 0.050 . 1 . . . . 69 TYR CB . 19539 1 817 . 1 1 69 69 TYR CD1 C 13 133.130 0.012 . 1 . . . . 69 TYR CD1 . 19539 1 818 . 1 1 69 69 TYR CE1 C 13 118.303 0.003 . 1 . . . . 69 TYR CE1 . 19539 1 819 . 1 1 69 69 TYR N N 15 116.205 0.036 . 1 . . . . 69 TYR N . 19539 1 820 . 1 1 70 70 ASP H H 1 7.540 0.004 . 1 . . . . 70 ASP H . 19539 1 821 . 1 1 70 70 ASP HA H 1 4.192 0.000 . 1 . . . . 70 ASP HA . 19539 1 822 . 1 1 70 70 ASP HB2 H 1 2.059 0.011 . 2 . . . . 70 ASP HB2 . 19539 1 823 . 1 1 70 70 ASP HB3 H 1 2.270 0.003 . 2 . . . . 70 ASP HB3 . 19539 1 824 . 1 1 70 70 ASP C C 13 176.296 0.000 . 1 . . . . 70 ASP C . 19539 1 825 . 1 1 70 70 ASP CA C 13 56.170 0.000 . 1 . . . . 70 ASP CA . 19539 1 826 . 1 1 70 70 ASP CB C 13 40.982 0.000 . 1 . . . . 70 ASP CB . 19539 1 827 . 1 1 70 70 ASP N N 15 119.003 0.040 . 1 . . . . 70 ASP N . 19539 1 828 . 1 1 71 71 HIS H H 1 7.415 0.006 . 1 . . . . 71 HIS H . 19539 1 829 . 1 1 71 71 HIS HA H 1 4.920 0.004 . 1 . . . . 71 HIS HA . 19539 1 830 . 1 1 71 71 HIS HB2 H 1 2.405 0.007 . 2 . . . . 71 HIS HB2 . 19539 1 831 . 1 1 71 71 HIS HB3 H 1 3.222 0.010 . 2 . . . . 71 HIS HB3 . 19539 1 832 . 1 1 71 71 HIS HD2 H 1 6.508 0.005 . 1 . . . . 71 HIS HD2 . 19539 1 833 . 1 1 71 71 HIS HE1 H 1 8.016 0.013 . 1 . . . . 71 HIS HE1 . 19539 1 834 . 1 1 71 71 HIS CA C 13 52.387 0.023 . 1 . . . . 71 HIS CA . 19539 1 835 . 1 1 71 71 HIS CB C 13 29.077 0.113 . 1 . . . . 71 HIS CB . 19539 1 836 . 1 1 71 71 HIS CD2 C 13 119.992 0.087 . 1 . . . . 71 HIS CD2 . 19539 1 837 . 1 1 71 71 HIS CE1 C 13 138.581 0.000 . 1 . . . . 71 HIS CE1 . 19539 1 838 . 1 1 71 71 HIS N N 15 116.365 0.027 . 1 . . . . 71 HIS N . 19539 1 839 . 1 1 71 71 HIS ND1 N 15 173.813 0.007 . 1 . . . . 71 HIS ND1 . 19539 1 840 . 1 1 71 71 HIS NE2 N 15 214.864 0.000 . 1 . . . . 71 HIS NE2 . 19539 1 841 . 1 1 72 72 PRO HA H 1 5.088 0.006 . 1 . . . . 72 PRO HA . 19539 1 842 . 1 1 72 72 PRO HB2 H 1 1.964 0.006 . 2 . . . . 72 PRO HB2 . 19539 1 843 . 1 1 72 72 PRO HB3 H 1 2.529 0.006 . 2 . . . . 72 PRO HB3 . 19539 1 844 . 1 1 72 72 PRO HG2 H 1 1.705 0.007 . 2 . . . . 72 PRO HG2 . 19539 1 845 . 1 1 72 72 PRO HG3 H 1 1.915 0.009 . 2 . . . . 72 PRO HG3 . 19539 1 846 . 1 1 72 72 PRO HD2 H 1 3.186 0.006 . 2 . . . . 72 PRO HD2 . 19539 1 847 . 1 1 72 72 PRO HD3 H 1 3.401 0.006 . 2 . . . . 72 PRO HD3 . 19539 1 848 . 1 1 72 72 PRO C C 13 174.750 0.000 . 1 . . . . 72 PRO C . 19539 1 849 . 1 1 72 72 PRO CA C 13 65.830 0.144 . 1 . . . . 72 PRO CA . 19539 1 850 . 1 1 72 72 PRO CB C 13 30.674 0.049 . 1 . . . . 72 PRO CB . 19539 1 851 . 1 1 72 72 PRO CG C 13 26.560 0.042 . 1 . . . . 72 PRO CG . 19539 1 852 . 1 1 72 72 PRO CD C 13 49.646 0.048 . 1 . . . . 72 PRO CD . 19539 1 853 . 1 1 73 73 SER H H 1 7.818 0.005 . 1 . . . . 73 SER H . 19539 1 854 . 1 1 73 73 SER HA H 1 3.809 0.009 . 1 . . . . 73 SER HA . 19539 1 855 . 1 1 73 73 SER HB2 H 1 3.422 0.000 . 2 . . . . 73 SER HB2 . 19539 1 856 . 1 1 73 73 SER HB3 H 1 3.956 0.003 . 2 . . . . 73 SER HB3 . 19539 1 857 . 1 1 73 73 SER C C 13 174.234 0.000 . 1 . . . . 73 SER C . 19539 1 858 . 1 1 73 73 SER CA C 13 56.335 0.049 . 1 . . . . 73 SER CA . 19539 1 859 . 1 1 73 73 SER CB C 13 66.922 0.041 . 1 . . . . 73 SER CB . 19539 1 860 . 1 1 73 73 SER N N 15 115.013 0.034 . 1 . . . . 73 SER N . 19539 1 861 . 1 1 74 74 LEU H H 1 9.740 0.002 . 1 . . . . 74 LEU H . 19539 1 862 . 1 1 74 74 LEU HA H 1 4.155 0.005 . 1 . . . . 74 LEU HA . 19539 1 863 . 1 1 74 74 LEU HB2 H 1 1.724 0.008 . 2 . . . . 74 LEU HB2 . 19539 1 864 . 1 1 74 74 LEU HB3 H 1 1.724 0.008 . 2 . . . . 74 LEU HB3 . 19539 1 865 . 1 1 74 74 LEU HG H 1 1.789 0.002 . 1 . . . . 74 LEU HG . 19539 1 866 . 1 1 74 74 LEU HD11 H 1 1.031 0.012 . 2 . . . . 74 LEU QD1 . 19539 1 867 . 1 1 74 74 LEU HD12 H 1 1.031 0.012 . 2 . . . . 74 LEU QD1 . 19539 1 868 . 1 1 74 74 LEU HD13 H 1 1.031 0.012 . 2 . . . . 74 LEU QD1 . 19539 1 869 . 1 1 74 74 LEU HD21 H 1 1.078 0.008 . 2 . . . . 74 LEU QD2 . 19539 1 870 . 1 1 74 74 LEU HD22 H 1 1.078 0.008 . 2 . . . . 74 LEU QD2 . 19539 1 871 . 1 1 74 74 LEU HD23 H 1 1.078 0.008 . 2 . . . . 74 LEU QD2 . 19539 1 872 . 1 1 74 74 LEU C C 13 180.302 0.000 . 1 . . . . 74 LEU C . 19539 1 873 . 1 1 74 74 LEU CA C 13 59.049 0.099 . 1 . . . . 74 LEU CA . 19539 1 874 . 1 1 74 74 LEU CB C 13 41.827 0.052 . 1 . . . . 74 LEU CB . 19539 1 875 . 1 1 74 74 LEU CG C 13 27.477 0.035 . 1 . . . . 74 LEU CG . 19539 1 876 . 1 1 74 74 LEU CD1 C 13 24.826 0.069 . 1 . . . . 74 LEU CD1 . 19539 1 877 . 1 1 74 74 LEU CD2 C 13 25.551 0.051 . 1 . . . . 74 LEU CD2 . 19539 1 878 . 1 1 74 74 LEU N N 15 124.325 0.037 . 1 . . . . 74 LEU N . 19539 1 879 . 1 1 75 75 ALA H H 1 9.255 0.003 . 1 . . . . 75 ALA H . 19539 1 880 . 1 1 75 75 ALA HA H 1 4.007 0.006 . 1 . . . . 75 ALA HA . 19539 1 881 . 1 1 75 75 ALA HB1 H 1 1.295 0.009 . 1 . . . . 75 ALA QB . 19539 1 882 . 1 1 75 75 ALA HB2 H 1 1.295 0.009 . 1 . . . . 75 ALA QB . 19539 1 883 . 1 1 75 75 ALA HB3 H 1 1.295 0.009 . 1 . . . . 75 ALA QB . 19539 1 884 . 1 1 75 75 ALA C C 13 180.005 0.000 . 1 . . . . 75 ALA C . 19539 1 885 . 1 1 75 75 ALA CA C 13 55.788 0.051 . 1 . . . . 75 ALA CA . 19539 1 886 . 1 1 75 75 ALA CB C 13 18.464 0.091 . 1 . . . . 75 ALA CB . 19539 1 887 . 1 1 75 75 ALA N N 15 123.872 0.019 . 1 . . . . 75 ALA N . 19539 1 888 . 1 1 76 76 ALA H H 1 8.034 0.006 . 1 . . . . 76 ALA H . 19539 1 889 . 1 1 76 76 ALA HA H 1 4.131 0.002 . 1 . . . . 76 ALA HA . 19539 1 890 . 1 1 76 76 ALA HB1 H 1 1.529 0.006 . 1 . . . . 76 ALA QB . 19539 1 891 . 1 1 76 76 ALA HB2 H 1 1.529 0.006 . 1 . . . . 76 ALA QB . 19539 1 892 . 1 1 76 76 ALA HB3 H 1 1.529 0.006 . 1 . . . . 76 ALA QB . 19539 1 893 . 1 1 76 76 ALA C C 13 181.386 0.000 . 1 . . . . 76 ALA C . 19539 1 894 . 1 1 76 76 ALA CA C 13 55.086 0.077 . 1 . . . . 76 ALA CA . 19539 1 895 . 1 1 76 76 ALA CB C 13 18.496 0.045 . 1 . . . . 76 ALA CB . 19539 1 896 . 1 1 76 76 ALA N N 15 120.619 0.032 . 1 . . . . 76 ALA N . 19539 1 897 . 1 1 77 77 LEU H H 1 9.516 0.003 . 1 . . . . 77 LEU H . 19539 1 898 . 1 1 77 77 LEU HA H 1 4.111 0.007 . 1 . . . . 77 LEU HA . 19539 1 899 . 1 1 77 77 LEU HB2 H 1 2.126 0.009 . 2 . . . . 77 LEU HB2 . 19539 1 900 . 1 1 77 77 LEU HB3 H 1 2.385 0.009 . 2 . . . . 77 LEU HB3 . 19539 1 901 . 1 1 77 77 LEU HG H 1 1.638 0.005 . 1 . . . . 77 LEU HG . 19539 1 902 . 1 1 77 77 LEU HD11 H 1 1.028 0.005 . 2 . . . . 77 LEU QD1 . 19539 1 903 . 1 1 77 77 LEU HD12 H 1 1.028 0.005 . 2 . . . . 77 LEU QD1 . 19539 1 904 . 1 1 77 77 LEU HD13 H 1 1.028 0.005 . 2 . . . . 77 LEU QD1 . 19539 1 905 . 1 1 77 77 LEU HD21 H 1 1.056 0.003 . 2 . . . . 77 LEU QD2 . 19539 1 906 . 1 1 77 77 LEU HD22 H 1 1.056 0.003 . 2 . . . . 77 LEU QD2 . 19539 1 907 . 1 1 77 77 LEU HD23 H 1 1.056 0.003 . 2 . . . . 77 LEU QD2 . 19539 1 908 . 1 1 77 77 LEU C C 13 178.901 0.000 . 1 . . . . 77 LEU C . 19539 1 909 . 1 1 77 77 LEU CA C 13 58.360 0.100 . 1 . . . . 77 LEU CA . 19539 1 910 . 1 1 77 77 LEU CB C 13 41.721 0.032 . 1 . . . . 77 LEU CB . 19539 1 911 . 1 1 77 77 LEU CG C 13 27.300 0.082 . 1 . . . . 77 LEU CG . 19539 1 912 . 1 1 77 77 LEU CD1 C 13 23.726 0.041 . 1 . . . . 77 LEU CD1 . 19539 1 913 . 1 1 77 77 LEU CD2 C 13 27.990 0.077 . 1 . . . . 77 LEU CD2 . 19539 1 914 . 1 1 77 77 LEU N N 15 121.660 0.015 . 1 . . . . 77 LEU N . 19539 1 915 . 1 1 78 78 SER H H 1 9.004 0.003 . 1 . . . . 78 SER H . 19539 1 916 . 1 1 78 78 SER HA H 1 3.892 0.007 . 1 . . . . 78 SER HA . 19539 1 917 . 1 1 78 78 SER HB2 H 1 3.829 0.007 . 2 . . . . 78 SER HB2 . 19539 1 918 . 1 1 78 78 SER HB3 H 1 3.985 0.012 . 2 . . . . 78 SER HB3 . 19539 1 919 . 1 1 78 78 SER C C 13 175.809 0.000 . 1 . . . . 78 SER C . 19539 1 920 . 1 1 78 78 SER CA C 13 62.776 0.062 . 1 . . . . 78 SER CA . 19539 1 921 . 1 1 78 78 SER CB C 13 62.912 0.000 . 1 . . . . 78 SER CB . 19539 1 922 . 1 1 78 78 SER N N 15 115.185 0.023 . 1 . . . . 78 SER N . 19539 1 923 . 1 1 79 79 ARG H H 1 7.386 0.006 . 1 . . . . 79 ARG H . 19539 1 924 . 1 1 79 79 ARG HA H 1 3.895 0.006 . 1 . . . . 79 ARG HA . 19539 1 925 . 1 1 79 79 ARG HB2 H 1 1.892 0.015 . 2 . . . . 79 ARG HB2 . 19539 1 926 . 1 1 79 79 ARG HB3 H 1 1.958 0.006 . 2 . . . . 79 ARG HB3 . 19539 1 927 . 1 1 79 79 ARG HG2 H 1 1.516 0.004 . 2 . . . . 79 ARG HG2 . 19539 1 928 . 1 1 79 79 ARG HG3 H 1 1.879 0.002 . 2 . . . . 79 ARG HG3 . 19539 1 929 . 1 1 79 79 ARG HD2 H 1 3.175 0.006 . 2 . . . . 79 ARG HD2 . 19539 1 930 . 1 1 79 79 ARG HD3 H 1 3.323 0.010 . 2 . . . . 79 ARG HD3 . 19539 1 931 . 1 1 79 79 ARG HE H 1 7.381 0.002 . 1 . . . . 79 ARG HE . 19539 1 932 . 1 1 79 79 ARG C C 13 178.715 0.000 . 1 . . . . 79 ARG C . 19539 1 933 . 1 1 79 79 ARG CA C 13 60.290 0.085 . 1 . . . . 79 ARG CA . 19539 1 934 . 1 1 79 79 ARG CB C 13 30.492 0.051 . 1 . . . . 79 ARG CB . 19539 1 935 . 1 1 79 79 ARG CG C 13 28.530 0.061 . 1 . . . . 79 ARG CG . 19539 1 936 . 1 1 79 79 ARG CD C 13 43.529 0.044 . 1 . . . . 79 ARG CD . 19539 1 937 . 1 1 79 79 ARG N N 15 121.588 0.086 . 1 . . . . 79 ARG N . 19539 1 938 . 1 1 79 79 ARG NE N 15 83.763 0.000 . 1 . . . . 79 ARG NE . 19539 1 939 . 1 1 80 80 HIS H H 1 7.571 0.003 . 1 . . . . 80 HIS H . 19539 1 940 . 1 1 80 80 HIS HA H 1 4.168 0.003 . 1 . . . . 80 HIS HA . 19539 1 941 . 1 1 80 80 HIS HB2 H 1 2.192 0.007 . 2 . . . . 80 HIS HB2 . 19539 1 942 . 1 1 80 80 HIS HB3 H 1 2.972 0.014 . 2 . . . . 80 HIS HB3 . 19539 1 943 . 1 1 80 80 HIS HD2 H 1 6.257 0.003 . 1 . . . . 80 HIS HD2 . 19539 1 944 . 1 1 80 80 HIS HE1 H 1 7.971 0.007 . 1 . . . . 80 HIS HE1 . 19539 1 945 . 1 1 80 80 HIS C C 13 177.487 0.000 . 1 . . . . 80 HIS C . 19539 1 946 . 1 1 80 80 HIS CA C 13 59.596 0.109 . 1 . . . . 80 HIS CA . 19539 1 947 . 1 1 80 80 HIS CB C 13 29.573 0.056 . 1 . . . . 80 HIS CB . 19539 1 948 . 1 1 80 80 HIS CD2 C 13 116.544 0.073 . 1 . . . . 80 HIS CD2 . 19539 1 949 . 1 1 80 80 HIS CE1 C 13 138.954 0.000 . 1 . . . . 80 HIS CE1 . 19539 1 950 . 1 1 80 80 HIS N N 15 119.376 0.028 . 1 . . . . 80 HIS N . 19539 1 951 . 1 1 80 80 HIS ND1 N 15 173.954 0.054 . 1 . . . . 80 HIS ND1 . 19539 1 952 . 1 1 80 80 HIS NE2 N 15 226.759 0.000 . 1 . . . . 80 HIS NE2 . 19539 1 953 . 1 1 81 81 VAL H H 1 8.626 0.004 . 1 . . . . 81 VAL H . 19539 1 954 . 1 1 81 81 VAL HA H 1 2.948 0.012 . 1 . . . . 81 VAL HA . 19539 1 955 . 1 1 81 81 VAL HB H 1 1.746 0.014 . 1 . . . . 81 VAL HB . 19539 1 956 . 1 1 81 81 VAL HG11 H 1 0.155 0.006 . 2 . . . . 81 VAL QG1 . 19539 1 957 . 1 1 81 81 VAL HG12 H 1 0.155 0.006 . 2 . . . . 81 VAL QG1 . 19539 1 958 . 1 1 81 81 VAL HG13 H 1 0.155 0.006 . 2 . . . . 81 VAL QG1 . 19539 1 959 . 1 1 81 81 VAL HG21 H 1 0.802 0.005 . 2 . . . . 81 VAL QG2 . 19539 1 960 . 1 1 81 81 VAL HG22 H 1 0.802 0.005 . 2 . . . . 81 VAL QG2 . 19539 1 961 . 1 1 81 81 VAL HG23 H 1 0.802 0.005 . 2 . . . . 81 VAL QG2 . 19539 1 962 . 1 1 81 81 VAL C C 13 177.374 0.000 . 1 . . . . 81 VAL C . 19539 1 963 . 1 1 81 81 VAL CA C 13 66.629 0.084 . 1 . . . . 81 VAL CA . 19539 1 964 . 1 1 81 81 VAL CB C 13 31.764 0.036 . 1 . . . . 81 VAL CB . 19539 1 965 . 1 1 81 81 VAL CG1 C 13 21.126 0.027 . 1 . . . . 81 VAL CG1 . 19539 1 966 . 1 1 81 81 VAL CG2 C 13 23.475 0.079 . 1 . . . . 81 VAL CG2 . 19539 1 967 . 1 1 81 81 VAL N N 15 118.583 0.019 . 1 . . . . 81 VAL N . 19539 1 968 . 1 1 82 82 ALA H H 1 8.319 0.004 . 1 . . . . 82 ALA H . 19539 1 969 . 1 1 82 82 ALA HA H 1 3.854 0.007 . 1 . . . . 82 ALA HA . 19539 1 970 . 1 1 82 82 ALA HB1 H 1 1.298 0.006 . 1 . . . . 82 ALA QB . 19539 1 971 . 1 1 82 82 ALA HB2 H 1 1.298 0.006 . 1 . . . . 82 ALA QB . 19539 1 972 . 1 1 82 82 ALA HB3 H 1 1.298 0.006 . 1 . . . . 82 ALA QB . 19539 1 973 . 1 1 82 82 ALA C C 13 179.193 0.000 . 1 . . . . 82 ALA C . 19539 1 974 . 1 1 82 82 ALA CA C 13 54.785 0.119 . 1 . . . . 82 ALA CA . 19539 1 975 . 1 1 82 82 ALA CB C 13 18.182 0.097 . 1 . . . . 82 ALA CB . 19539 1 976 . 1 1 82 82 ALA N N 15 119.666 0.047 . 1 . . . . 82 ALA N . 19539 1 977 . 1 1 83 83 GLY H H 1 7.413 0.007 . 1 . . . . 83 GLY H . 19539 1 978 . 1 1 83 83 GLY HA2 H 1 3.841 0.004 . 2 . . . . 83 GLY HA2 . 19539 1 979 . 1 1 83 83 GLY HA3 H 1 3.934 0.004 . 2 . . . . 83 GLY HA3 . 19539 1 980 . 1 1 83 83 GLY C C 13 175.015 0.000 . 1 . . . . 83 GLY C . 19539 1 981 . 1 1 83 83 GLY CA C 13 46.502 0.170 . 1 . . . . 83 GLY CA . 19539 1 982 . 1 1 83 83 GLY N N 15 101.886 0.042 . 1 . . . . 83 GLY N . 19539 1 983 . 1 1 84 84 ARG H H 1 7.342 0.004 . 1 . . . . 84 ARG H . 19539 1 984 . 1 1 84 84 ARG HA H 1 4.229 0.007 . 1 . . . . 84 ARG HA . 19539 1 985 . 1 1 84 84 ARG HB2 H 1 1.568 0.005 . 2 . . . . 84 ARG HB2 . 19539 1 986 . 1 1 84 84 ARG HB3 H 1 1.770 0.006 . 2 . . . . 84 ARG HB3 . 19539 1 987 . 1 1 84 84 ARG HG2 H 1 1.321 0.013 . 2 . . . . 84 ARG HG2 . 19539 1 988 . 1 1 84 84 ARG HG3 H 1 1.371 0.012 . 2 . . . . 84 ARG HG3 . 19539 1 989 . 1 1 84 84 ARG HD2 H 1 2.979 0.004 . 2 . . . . 84 ARG HD2 . 19539 1 990 . 1 1 84 84 ARG HD3 H 1 3.008 0.008 . 2 . . . . 84 ARG HD3 . 19539 1 991 . 1 1 84 84 ARG HE H 1 7.363 0.000 . 1 . . . . 84 ARG HE . 19539 1 992 . 1 1 84 84 ARG C C 13 176.341 0.000 . 1 . . . . 84 ARG C . 19539 1 993 . 1 1 84 84 ARG CA C 13 56.216 0.075 . 1 . . . . 84 ARG CA . 19539 1 994 . 1 1 84 84 ARG CB C 13 30.975 0.058 . 1 . . . . 84 ARG CB . 19539 1 995 . 1 1 84 84 ARG CG C 13 26.485 0.147 . 1 . . . . 84 ARG CG . 19539 1 996 . 1 1 84 84 ARG CD C 13 42.764 0.056 . 1 . . . . 84 ARG CD . 19539 1 997 . 1 1 84 84 ARG N N 15 118.837 0.020 . 1 . . . . 84 ARG N . 19539 1 998 . 1 1 84 84 ARG NE N 15 84.776 0.000 . 1 . . . . 84 ARG NE . 19539 1 999 . 1 1 85 85 ALA H H 1 7.840 0.002 . 1 . . . . 85 ALA H . 19539 1 1000 . 1 1 85 85 ALA HA H 1 4.300 0.006 . 1 . . . . 85 ALA HA . 19539 1 1001 . 1 1 85 85 ALA HB1 H 1 1.384 0.007 . 1 . . . . 85 ALA QB . 19539 1 1002 . 1 1 85 85 ALA HB2 H 1 1.384 0.007 . 1 . . . . 85 ALA QB . 19539 1 1003 . 1 1 85 85 ALA HB3 H 1 1.384 0.007 . 1 . . . . 85 ALA QB . 19539 1 1004 . 1 1 85 85 ALA C C 13 176.598 0.000 . 1 . . . . 85 ALA C . 19539 1 1005 . 1 1 85 85 ALA CA C 13 52.356 0.081 . 1 . . . . 85 ALA CA . 19539 1 1006 . 1 1 85 85 ALA CB C 13 19.427 0.055 . 1 . . . . 85 ALA CB . 19539 1 1007 . 1 1 85 85 ALA N N 15 122.066 0.017 . 1 . . . . 85 ALA N . 19539 1 1008 . 1 1 86 86 ALA H H 1 7.939 0.003 . 1 . . . . 86 ALA H . 19539 1 1009 . 1 1 86 86 ALA HA H 1 4.572 0.003 . 1 . . . . 86 ALA HA . 19539 1 1010 . 1 1 86 86 ALA HB1 H 1 1.389 0.002 . 1 . . . . 86 ALA QB . 19539 1 1011 . 1 1 86 86 ALA HB2 H 1 1.389 0.002 . 1 . . . . 86 ALA QB . 19539 1 1012 . 1 1 86 86 ALA HB3 H 1 1.389 0.002 . 1 . . . . 86 ALA QB . 19539 1 1013 . 1 1 86 86 ALA CA C 13 50.538 0.046 . 1 . . . . 86 ALA CA . 19539 1 1014 . 1 1 86 86 ALA CB C 13 18.367 0.097 . 1 . . . . 86 ALA CB . 19539 1 1015 . 1 1 86 86 ALA N N 15 124.341 0.038 . 1 . . . . 86 ALA N . 19539 1 1016 . 1 1 87 87 PRO HA H 1 4.485 0.007 . 1 . . . . 87 PRO HA . 19539 1 1017 . 1 1 87 87 PRO HB2 H 1 1.980 0.015 . 2 . . . . 87 PRO HB2 . 19539 1 1018 . 1 1 87 87 PRO HB3 H 1 2.277 0.020 . 2 . . . . 87 PRO HB3 . 19539 1 1019 . 1 1 87 87 PRO HG2 H 1 2.038 0.007 . 2 . . . . 87 PRO HG2 . 19539 1 1020 . 1 1 87 87 PRO HG3 H 1 2.038 0.007 . 2 . . . . 87 PRO HG3 . 19539 1 1021 . 1 1 87 87 PRO HD2 H 1 3.661 0.005 . 2 . . . . 87 PRO HD2 . 19539 1 1022 . 1 1 87 87 PRO HD3 H 1 3.803 0.006 . 2 . . . . 87 PRO HD3 . 19539 1 1023 . 1 1 87 87 PRO C C 13 176.310 0.000 . 1 . . . . 87 PRO C . 19539 1 1024 . 1 1 87 87 PRO CA C 13 63.303 0.109 . 1 . . . . 87 PRO CA . 19539 1 1025 . 1 1 87 87 PRO CB C 13 31.882 0.051 . 1 . . . . 87 PRO CB . 19539 1 1026 . 1 1 87 87 PRO CG C 13 27.351 0.153 . 1 . . . . 87 PRO CG . 19539 1 1027 . 1 1 87 87 PRO CD C 13 50.438 0.079 . 1 . . . . 87 PRO CD . 19539 1 1028 . 1 1 88 88 VAL H H 1 7.772 0.003 . 1 . . . . 88 VAL H . 19539 1 1029 . 1 1 88 88 VAL HA H 1 4.035 0.006 . 1 . . . . 88 VAL HA . 19539 1 1030 . 1 1 88 88 VAL HB H 1 2.076 0.006 . 1 . . . . 88 VAL HB . 19539 1 1031 . 1 1 88 88 VAL HG11 H 1 0.899 0.006 . 2 . . . . 88 VAL QG1 . 19539 1 1032 . 1 1 88 88 VAL HG12 H 1 0.899 0.006 . 2 . . . . 88 VAL QG1 . 19539 1 1033 . 1 1 88 88 VAL HG13 H 1 0.899 0.006 . 2 . . . . 88 VAL QG1 . 19539 1 1034 . 1 1 88 88 VAL HG21 H 1 0.927 0.004 . 2 . . . . 88 VAL QG2 . 19539 1 1035 . 1 1 88 88 VAL HG22 H 1 0.927 0.004 . 2 . . . . 88 VAL QG2 . 19539 1 1036 . 1 1 88 88 VAL HG23 H 1 0.927 0.004 . 2 . . . . 88 VAL QG2 . 19539 1 1037 . 1 1 88 88 VAL CA C 13 63.580 0.071 . 1 . . . . 88 VAL CA . 19539 1 1038 . 1 1 88 88 VAL CB C 13 33.290 0.085 . 1 . . . . 88 VAL CB . 19539 1 1039 . 1 1 88 88 VAL CG1 C 13 20.256 0.102 . 1 . . . . 88 VAL CG1 . 19539 1 1040 . 1 1 88 88 VAL CG2 C 13 21.672 0.030 . 1 . . . . 88 VAL CG2 . 19539 1 1041 . 1 1 88 88 VAL N N 15 124.114 0.022 . 1 . . . . 88 VAL N . 19539 1 stop_ save_