data_19488 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19488 _Entry.Title ; Solution structure of WW domain with polyproline stretch (PP2WW) of HYPB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-11 _Entry.Accession_date 2013-09-11 _Entry.Last_release_date 2014-03-21 _Entry.Original_release_date 2014-03-21 _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 Yong-Guang Gao . . . 19488 2 Hong-Yu Hu . . . 19488 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19488 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HYPB . 19488 polyproline . 19488 'WW domain' . 19488 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19488 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 150 19488 '15N chemical shifts' 46 19488 '1H chemical shifts' 244 19488 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 . . 2014-03-21 2013-09-11 original author . 19488 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MDJ 'BMRB Entry Tracking System' 19488 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19488 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24412394 _Citation.Full_citation . _Citation.Title 'Autoinhibitory Structure of the WW Domain of HYPB/SETD2 Regulates Its Interaction with the Proline-Rich Region of Huntingtin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 3 _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 378 _Citation.Page_last 386 _Citation.Year 2014 _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 Yong-Guang Gao . . . 19488 1 2 Hui Yang . . . 19488 1 3 Jian Zhao . . . 19488 1 4 Ya-Jun Jiang . . . 19488 1 5 Hong-Yu Hu . . . 19488 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19488 _Assembly.ID 1 _Assembly.Name 'WW domain with polyproline stretch (PP2WW) of HYPB' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PP2WW of HYPB' 1 $entity A . yes native no no . . . 19488 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19488 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSDLPPPSPPKPKTIVLPPN WKTARDPEGKIYYYHVITRQ TQWDPPTWESPGDDAS ; _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6336.088 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19483 . WW_HYPB . . . . . 82.14 48 100.00 100.00 7.57e-24 . . . . 19488 1 2 no PDB 2MDC . "Solution Structure Of The Ww Domain Of Hypb" . . . . . 82.14 48 100.00 100.00 7.57e-24 . . . . 19488 1 3 no PDB 2MDJ . "Solution Structure Of Ww Domain With Polyproline Stretch (pp2ww) Of Hypb" . . . . . 100.00 56 100.00 100.00 2.31e-30 . . . . 19488 1 4 no DBJ BAB21823 . "KIAA1732 protein [Homo sapiens]" . . . . . 96.43 1915 100.00 100.00 2.56e-28 . . . . 19488 1 5 no DBJ BAD32524 . "mKIAA1732 protein [Mus musculus]" . . . . . 96.43 704 100.00 100.00 1.72e-28 . . . . 19488 1 6 no DBJ BAG10485 . "SET domain-containing protein 2 [synthetic construct]" . . . . . 96.43 2642 100.00 100.00 3.01e-28 . . . . 19488 1 7 no EMBL CAC28349 . "huntingtin interacting protein 1 [Homo sapiens]" . . . . . 96.43 2061 100.00 100.00 2.37e-28 . . . . 19488 1 8 no EMBL CAD28492 . "hypothetical protein [Homo sapiens]" . . . . . 96.43 337 100.00 100.00 4.35e-29 . . . . 19488 1 9 no GB AAC26194 . "Huntingtin interacting protein [Homo sapiens]" . . . . . 78.57 178 100.00 100.00 2.84e-23 . . . . 19488 1 10 no GB AAC26846 . "huntingtin interacting protein HYPB [Homo sapiens]" . . . . . 94.64 127 100.00 100.00 4.32e-29 . . . . 19488 1 11 no GB AAH31601 . "Setd2 protein, partial [Mus musculus]" . . . . . 96.43 417 100.00 100.00 1.15e-28 . . . . 19488 1 12 no GB AAH59049 . "Setd2 protein, partial [Mus musculus]" . . . . . 96.43 737 100.00 100.00 2.07e-28 . . . . 19488 1 13 no GB AAH90954 . "SETD2 protein, partial [Homo sapiens]" . . . . . 96.43 1845 100.00 100.00 2.73e-28 . . . . 19488 1 14 no REF NP_001074809 . "histone-lysine N-methyltransferase SETD2 [Mus musculus]" . . . . . 96.43 2537 100.00 100.00 2.04e-28 . . . . 19488 1 15 no REF NP_001101659 . "histone-lysine N-methyltransferase SETD2 [Rattus norvegicus]" . . . . . 96.43 2294 100.00 100.00 1.27e-28 . . . . 19488 1 16 no REF NP_054878 . "histone-lysine N-methyltransferase SETD2 [Homo sapiens]" . . . . . 96.43 2564 100.00 100.00 2.35e-28 . . . . 19488 1 17 no REF XP_001113652 . "PREDICTED: histone-lysine N-methyltransferase SETD2-like isoform 2 [Macaca mulatta]" . . . . . 96.43 2550 100.00 100.00 2.13e-28 . . . . 19488 1 18 no REF XP_001495700 . "PREDICTED: histone-lysine N-methyltransferase SETD2 [Equus caballus]" . . . . . 96.43 2548 100.00 100.00 1.67e-28 . . . . 19488 1 19 no SP E9Q5F9 . "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=Lysine N-methyltransferase 3A; AltName: Full=SET domain-c" . . . . . 96.43 2537 100.00 100.00 2.04e-28 . . . . 19488 1 20 no SP Q9BYW2 . "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=HIF-1; AltName: Full=Huntingtin yeast partner B; AltName:" . . . . . 96.43 2564 100.00 100.00 2.35e-28 . . . . 19488 1 21 no TPG DAA16805 . "TPA: Wolf-Hirschhorn syndrome candidate 1 protein-like [Bos taurus]" . . . . . 96.43 2547 98.15 100.00 3.34e-28 . . . . 19488 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 . 19488 1 2 . SER . 19488 1 3 . ASP . 19488 1 4 . LEU . 19488 1 5 . PRO . 19488 1 6 . PRO . 19488 1 7 . PRO . 19488 1 8 . SER . 19488 1 9 . PRO . 19488 1 10 . PRO . 19488 1 11 . LYS . 19488 1 12 . PRO . 19488 1 13 . LYS . 19488 1 14 . THR . 19488 1 15 . ILE . 19488 1 16 . VAL . 19488 1 17 . LEU . 19488 1 18 . PRO . 19488 1 19 . PRO . 19488 1 20 . ASN . 19488 1 21 . TRP . 19488 1 22 . LYS . 19488 1 23 . THR . 19488 1 24 . ALA . 19488 1 25 . ARG . 19488 1 26 . ASP . 19488 1 27 . PRO . 19488 1 28 . GLU . 19488 1 29 . GLY . 19488 1 30 . LYS . 19488 1 31 . ILE . 19488 1 32 . TYR . 19488 1 33 . TYR . 19488 1 34 . TYR . 19488 1 35 . HIS . 19488 1 36 . VAL . 19488 1 37 . ILE . 19488 1 38 . THR . 19488 1 39 . ARG . 19488 1 40 . GLN . 19488 1 41 . THR . 19488 1 42 . GLN . 19488 1 43 . TRP . 19488 1 44 . ASP . 19488 1 45 . PRO . 19488 1 46 . PRO . 19488 1 47 . THR . 19488 1 48 . TRP . 19488 1 49 . GLU . 19488 1 50 . SER . 19488 1 51 . PRO . 19488 1 52 . GLY . 19488 1 53 . ASP . 19488 1 54 . ASP . 19488 1 55 . ALA . 19488 1 56 . SER . 19488 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 19488 1 . SER 2 2 19488 1 . ASP 3 3 19488 1 . LEU 4 4 19488 1 . PRO 5 5 19488 1 . PRO 6 6 19488 1 . PRO 7 7 19488 1 . SER 8 8 19488 1 . PRO 9 9 19488 1 . PRO 10 10 19488 1 . LYS 11 11 19488 1 . PRO 12 12 19488 1 . LYS 13 13 19488 1 . THR 14 14 19488 1 . ILE 15 15 19488 1 . VAL 16 16 19488 1 . LEU 17 17 19488 1 . PRO 18 18 19488 1 . PRO 19 19 19488 1 . ASN 20 20 19488 1 . TRP 21 21 19488 1 . LYS 22 22 19488 1 . THR 23 23 19488 1 . ALA 24 24 19488 1 . ARG 25 25 19488 1 . ASP 26 26 19488 1 . PRO 27 27 19488 1 . GLU 28 28 19488 1 . GLY 29 29 19488 1 . LYS 30 30 19488 1 . ILE 31 31 19488 1 . TYR 32 32 19488 1 . TYR 33 33 19488 1 . TYR 34 34 19488 1 . HIS 35 35 19488 1 . VAL 36 36 19488 1 . ILE 37 37 19488 1 . THR 38 38 19488 1 . ARG 39 39 19488 1 . GLN 40 40 19488 1 . THR 41 41 19488 1 . GLN 42 42 19488 1 . TRP 43 43 19488 1 . ASP 44 44 19488 1 . PRO 45 45 19488 1 . PRO 46 46 19488 1 . THR 47 47 19488 1 . TRP 48 48 19488 1 . GLU 49 49 19488 1 . SER 50 50 19488 1 . PRO 51 51 19488 1 . GLY 52 52 19488 1 . ASP 53 53 19488 1 . ASP 54 54 19488 1 . ALA 55 55 19488 1 . SER 56 56 19488 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 19488 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19488 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 19488 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32M . . . . . . 19488 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19488 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PP2WW '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 500 . . uM . . . . 19488 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19488 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19488 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . 'w/v %' . . . . 19488 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 19488 _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' 0.08 . M 19488 1 pH 6.5 . pH 19488 1 pressure 1 . atm 19488 1 temperature 273 . K 19488 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19488 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19488 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19488 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19488 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19488 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19488 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19488 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19488 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19488 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19488 _Software.ID 4 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19488 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19488 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19488 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 19488 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19488 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_600-MHz_AVANCE_III_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_600-MHz_AVANCE_III_spectrometer _NMR_spectrometer.Entry_ID 19488 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19488 _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 Bruker_600-MHz_AVANCE_III_spectrometer Bruker Avance . 600 . . . 19488 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 19488 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600-MHz_AVANCE_III_spectrometer . . . . . . . . . . . . . . . . 19488 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19488 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19488 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19488 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19488 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 19488 _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' . . . 19488 1 2 '3D CBCA(CO)NH' . . . 19488 1 3 '3D HNCACB' . . . 19488 1 4 '3D HNCO' . . . 19488 1 5 '3D HNHA' . . . 19488 1 6 '3D C(CO)NH' . . . 19488 1 7 '3D HCCH-COSY' . . . 19488 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 SER H H 1 8.036 0.030 . 1 . . . A 2 SER H . 19488 1 2 . 1 1 2 2 SER HA H 1 4.412 0.006 . 1 . . . A 2 SER HA . 19488 1 3 . 1 1 2 2 SER HB2 H 1 3.734 0.020 . 1 . . . A 2 SER HB2 . 19488 1 4 . 1 1 2 2 SER HB3 H 1 3.734 0.020 . 1 . . . A 2 SER HB2 . 19488 1 5 . 1 1 2 2 SER C C 13 173.921 0.300 . 1 . . . A 2 SER C . 19488 1 6 . 1 1 2 2 SER CA C 13 58.253 0.050 . 1 . . . A 2 SER CA . 19488 1 7 . 1 1 2 2 SER CB C 13 63.958 0.068 . 1 . . . A 2 SER CB . 19488 1 8 . 1 1 2 2 SER N N 15 117.587 0.300 . 1 . . . A 2 SER N . 19488 1 9 . 1 1 3 3 ASP H H 1 8.453 0.017 . 1 . . . A 3 ASP H . 19488 1 10 . 1 1 3 3 ASP HA H 1 4.531 0.049 . 1 . . . A 3 ASP HA . 19488 1 11 . 1 1 3 3 ASP HB2 H 1 2.571 0.017 . 2 . . . A 3 ASP HB2 . 19488 1 12 . 1 1 3 3 ASP HB3 H 1 2.510 0.041 . 2 . . . A 3 ASP HB3 . 19488 1 13 . 1 1 3 3 ASP C C 13 175.710 0.300 . 1 . . . A 3 ASP C . 19488 1 14 . 1 1 3 3 ASP CA C 13 54.099 0.025 . 1 . . . A 3 ASP CA . 19488 1 15 . 1 1 3 3 ASP CB C 13 41.079 0.043 . 1 . . . A 3 ASP CB . 19488 1 16 . 1 1 3 3 ASP N N 15 122.646 0.300 . 1 . . . A 3 ASP N . 19488 1 17 . 1 1 4 4 LEU H H 1 8.178 0.019 . 1 . . . A 4 LEU H . 19488 1 18 . 1 1 4 4 LEU HA H 1 4.473 0.005 . 1 . . . A 4 LEU HA . 19488 1 19 . 1 1 4 4 LEU HB2 H 1 1.452 0.008 . 2 . . . A 4 LEU HB2 . 19488 1 20 . 1 1 4 4 LEU HB3 H 1 1.415 0.011 . 2 . . . A 4 LEU HB3 . 19488 1 21 . 1 1 4 4 LEU HD11 H 1 0.802 0.030 . 1 . . . A 4 LEU HD11 . 19488 1 22 . 1 1 4 4 LEU HD12 H 1 0.802 0.030 . 1 . . . A 4 LEU HD11 . 19488 1 23 . 1 1 4 4 LEU HD13 H 1 0.802 0.030 . 1 . . . A 4 LEU HD11 . 19488 1 24 . 1 1 4 4 LEU HD21 H 1 0.802 0.030 . 1 . . . A 4 LEU HD21 . 19488 1 25 . 1 1 4 4 LEU HD22 H 1 0.802 0.030 . 1 . . . A 4 LEU HD21 . 19488 1 26 . 1 1 4 4 LEU HD23 H 1 0.802 0.030 . 1 . . . A 4 LEU HD21 . 19488 1 27 . 1 1 4 4 LEU CA C 13 52.953 0.048 . 1 . . . A 4 LEU CA . 19488 1 28 . 1 1 4 4 LEU CB C 13 41.653 0.049 . 1 . . . A 4 LEU CB . 19488 1 29 . 1 1 4 4 LEU N N 15 123.784 0.014 . 1 . . . A 4 LEU N . 19488 1 30 . 1 1 7 7 PRO HA H 1 4.448 0.007 . 1 . . . A 7 PRO HA . 19488 1 31 . 1 1 7 7 PRO HB2 H 1 2.089 0.016 . 2 . . . A 7 PRO HB2 . 19488 1 32 . 1 1 7 7 PRO HB3 H 1 1.850 0.030 . 2 . . . A 7 PRO HB3 . 19488 1 33 . 1 1 7 7 PRO HG2 H 1 1.655 0.004 . 1 . . . A 7 PRO HG2 . 19488 1 34 . 1 1 7 7 PRO HG3 H 1 1.655 0.004 . 1 . . . A 7 PRO HG2 . 19488 1 35 . 1 1 7 7 PRO C C 13 174.930 0.300 . 1 . . . A 7 PRO C . 19488 1 36 . 1 1 7 7 PRO CA C 13 61.363 0.220 . 1 . . . A 7 PRO CA . 19488 1 37 . 1 1 7 7 PRO CB C 13 32.014 0.300 . 1 . . . A 7 PRO CB . 19488 1 38 . 1 1 8 8 SER H H 1 8.281 0.021 . 1 . . . A 8 SER H . 19488 1 39 . 1 1 8 8 SER HA H 1 3.980 0.010 . 1 . . . A 8 SER HA . 19488 1 40 . 1 1 8 8 SER HB2 H 1 3.530 0.010 . 2 . . . A 8 SER HB2 . 19488 1 41 . 1 1 8 8 SER HB3 H 1 3.657 0.010 . 2 . . . A 8 SER HB3 . 19488 1 42 . 1 1 8 8 SER CA C 13 57.703 0.218 . 1 . . . A 8 SER CA . 19488 1 43 . 1 1 8 8 SER CB C 13 62.241 0.016 . 1 . . . A 8 SER CB . 19488 1 44 . 1 1 8 8 SER N N 15 116.891 0.015 . 1 . . . A 8 SER N . 19488 1 45 . 1 1 14 14 THR C C 13 175.383 0.300 . 1 . . . A 14 THR C . 19488 1 46 . 1 1 15 15 ILE H H 1 8.344 0.014 . 1 . . . A 15 ILE H . 19488 1 47 . 1 1 15 15 ILE HA H 1 4.075 0.015 . 1 . . . A 15 ILE HA . 19488 1 48 . 1 1 15 15 ILE HB H 1 1.709 0.011 . 1 . . . A 15 ILE HB . 19488 1 49 . 1 1 15 15 ILE HG12 H 1 1.356 0.026 . 1 . . . A 15 ILE HG12 . 19488 1 50 . 1 1 15 15 ILE HG13 H 1 1.356 0.026 . 1 . . . A 15 ILE HG12 . 19488 1 51 . 1 1 15 15 ILE HG21 H 1 1.050 0.030 . 1 . . . A 15 ILE HG21 . 19488 1 52 . 1 1 15 15 ILE HG22 H 1 1.050 0.030 . 1 . . . A 15 ILE HG21 . 19488 1 53 . 1 1 15 15 ILE HG23 H 1 1.050 0.030 . 1 . . . A 15 ILE HG21 . 19488 1 54 . 1 1 15 15 ILE HD11 H 1 0.712 0.030 . 1 . . . A 15 ILE HD11 . 19488 1 55 . 1 1 15 15 ILE HD12 H 1 0.712 0.030 . 1 . . . A 15 ILE HD11 . 19488 1 56 . 1 1 15 15 ILE HD13 H 1 0.712 0.030 . 1 . . . A 15 ILE HD11 . 19488 1 57 . 1 1 15 15 ILE C C 13 175.223 0.300 . 1 . . . A 15 ILE C . 19488 1 58 . 1 1 15 15 ILE CA C 13 60.716 0.070 . 1 . . . A 15 ILE CA . 19488 1 59 . 1 1 15 15 ILE CB C 13 38.878 0.057 . 1 . . . A 15 ILE CB . 19488 1 60 . 1 1 15 15 ILE CG1 C 13 27.269 0.023 . 1 . . . A 15 ILE CG1 . 19488 1 61 . 1 1 15 15 ILE CG2 C 13 17.276 0.300 . 1 . . . A 15 ILE CG2 . 19488 1 62 . 1 1 15 15 ILE CD1 C 13 13.276 0.300 . 1 . . . A 15 ILE CD1 . 19488 1 63 . 1 1 15 15 ILE N N 15 126.726 0.009 . 1 . . . A 15 ILE N . 19488 1 64 . 1 1 16 16 VAL H H 1 8.374 0.006 . 1 . . . A 16 VAL H . 19488 1 65 . 1 1 16 16 VAL HA H 1 4.041 0.013 . 1 . . . A 16 VAL HA . 19488 1 66 . 1 1 16 16 VAL HB H 1 1.932 0.006 . 1 . . . A 16 VAL HB . 19488 1 67 . 1 1 16 16 VAL HG11 H 1 0.853 0.030 . 1 . . . A 16 VAL HG21 . 19488 1 68 . 1 1 16 16 VAL HG12 H 1 0.853 0.030 . 1 . . . A 16 VAL HG21 . 19488 1 69 . 1 1 16 16 VAL HG13 H 1 0.853 0.030 . 1 . . . A 16 VAL HG21 . 19488 1 70 . 1 1 16 16 VAL HG21 H 1 0.853 0.030 . 1 . . . A 16 VAL HG21 . 19488 1 71 . 1 1 16 16 VAL HG22 H 1 0.853 0.030 . 1 . . . A 16 VAL HG21 . 19488 1 72 . 1 1 16 16 VAL HG23 H 1 0.853 0.030 . 1 . . . A 16 VAL HG21 . 19488 1 73 . 1 1 16 16 VAL C C 13 175.413 0.300 . 1 . . . A 16 VAL C . 19488 1 74 . 1 1 16 16 VAL CA C 13 61.884 0.054 . 1 . . . A 16 VAL CA . 19488 1 75 . 1 1 16 16 VAL CB C 13 32.472 0.020 . 1 . . . A 16 VAL CB . 19488 1 76 . 1 1 16 16 VAL CG1 C 13 21.103 0.300 . 1 . . . A 16 VAL CG1 . 19488 1 77 . 1 1 16 16 VAL CG2 C 13 21.103 0.300 . 1 . . . A 16 VAL CG1 . 19488 1 78 . 1 1 16 16 VAL N N 15 128.233 0.016 . 1 . . . A 16 VAL N . 19488 1 79 . 1 1 17 17 LEU H H 1 8.488 0.019 . 1 . . . A 17 LEU H . 19488 1 80 . 1 1 17 17 LEU HA H 1 4.482 0.007 . 1 . . . A 17 LEU HA . 19488 1 81 . 1 1 17 17 LEU HB2 H 1 1.222 0.010 . 2 . . . A 17 LEU HB2 . 19488 1 82 . 1 1 17 17 LEU HB3 H 1 1.596 0.013 . 2 . . . A 17 LEU HB3 . 19488 1 83 . 1 1 17 17 LEU HD11 H 1 0.656 0.030 . 2 . . . A 17 LEU HD11 . 19488 1 84 . 1 1 17 17 LEU HD12 H 1 0.656 0.030 . 2 . . . A 17 LEU HD11 . 19488 1 85 . 1 1 17 17 LEU HD13 H 1 0.656 0.030 . 2 . . . A 17 LEU HD11 . 19488 1 86 . 1 1 17 17 LEU HD21 H 1 0.854 0.030 . 2 . . . A 17 LEU HD21 . 19488 1 87 . 1 1 17 17 LEU HD22 H 1 0.854 0.030 . 2 . . . A 17 LEU HD21 . 19488 1 88 . 1 1 17 17 LEU HD23 H 1 0.854 0.030 . 2 . . . A 17 LEU HD21 . 19488 1 89 . 1 1 17 17 LEU CA C 13 52.176 0.047 . 1 . . . A 17 LEU CA . 19488 1 90 . 1 1 17 17 LEU CB C 13 42.034 0.047 . 1 . . . A 17 LEU CB . 19488 1 91 . 1 1 17 17 LEU N N 15 128.084 0.017 . 1 . . . A 17 LEU N . 19488 1 92 . 1 1 19 19 PRO HA H 1 4.110 0.004 . 1 . . . A 19 PRO HA . 19488 1 93 . 1 1 19 19 PRO HB2 H 1 1.625 0.013 . 2 . . . A 19 PRO HB2 . 19488 1 94 . 1 1 19 19 PRO HB3 H 1 2.175 0.010 . 2 . . . A 19 PRO HB3 . 19488 1 95 . 1 1 19 19 PRO HG2 H 1 1.912 0.014 . 1 . . . A 19 PRO HG2 . 19488 1 96 . 1 1 19 19 PRO HG3 H 1 1.912 0.014 . 1 . . . A 19 PRO HG2 . 19488 1 97 . 1 1 19 19 PRO HD2 H 1 3.314 0.031 . 2 . . . A 19 PRO HD2 . 19488 1 98 . 1 1 19 19 PRO HD3 H 1 3.192 0.023 . 2 . . . A 19 PRO HD3 . 19488 1 99 . 1 1 19 19 PRO C C 13 176.801 0.300 . 1 . . . A 19 PRO C . 19488 1 100 . 1 1 19 19 PRO CA C 13 63.788 0.039 . 1 . . . A 19 PRO CA . 19488 1 101 . 1 1 19 19 PRO CB C 13 31.976 0.045 . 1 . . . A 19 PRO CB . 19488 1 102 . 1 1 20 20 ASN H H 1 8.516 0.017 . 1 . . . A 20 ASN H . 19488 1 103 . 1 1 20 20 ASN HB3 H 1 2.706 0.023 . 2 . . . A 20 ASN HB3 . 19488 1 104 . 1 1 20 20 ASN HD21 H 1 7.423 0.030 . 2 . . . A 20 ASN HD21 . 19488 1 105 . 1 1 20 20 ASN HD22 H 1 6.838 0.030 . 2 . . . A 20 ASN HD22 . 19488 1 106 . 1 1 20 20 ASN C C 13 172.167 0.300 . 1 . . . A 20 ASN C . 19488 1 107 . 1 1 20 20 ASN CA C 13 55.054 0.044 . 1 . . . A 20 ASN CA . 19488 1 108 . 1 1 20 20 ASN CB C 13 36.712 0.037 . 1 . . . A 20 ASN CB . 19488 1 109 . 1 1 20 20 ASN N N 15 111.397 0.013 . 1 . . . A 20 ASN N . 19488 1 110 . 1 1 20 20 ASN ND2 N 15 114.309 0.300 . 1 . . . A 20 ASN ND2 . 19488 1 111 . 1 1 21 21 TRP H H 1 7.317 0.020 . 1 . . . A 21 TRP H . 19488 1 112 . 1 1 21 21 TRP HA H 1 5.006 0.023 . 1 . . . A 21 TRP HA . 19488 1 113 . 1 1 21 21 TRP HB2 H 1 2.846 0.022 . 2 . . . A 21 TRP HB2 . 19488 1 114 . 1 1 21 21 TRP HB3 H 1 2.760 0.026 . 2 . . . A 21 TRP HB3 . 19488 1 115 . 1 1 21 21 TRP HE1 H 1 10.424 0.003 . 1 . . . A 21 TRP HE1 . 19488 1 116 . 1 1 21 21 TRP C C 13 175.534 0.300 . 1 . . . A 21 TRP C . 19488 1 117 . 1 1 21 21 TRP CA C 13 57.056 0.039 . 1 . . . A 21 TRP CA . 19488 1 118 . 1 1 21 21 TRP CB C 13 31.558 0.033 . 1 . . . A 21 TRP CB . 19488 1 119 . 1 1 21 21 TRP N N 15 117.522 0.020 . 1 . . . A 21 TRP N . 19488 1 120 . 1 1 21 21 TRP NE1 N 15 129.418 0.014 . 1 . . . A 21 TRP NE1 . 19488 1 121 . 1 1 22 22 LYS H H 1 8.947 0.009 . 1 . . . A 22 LYS H . 19488 1 122 . 1 1 22 22 LYS HA H 1 4.457 0.012 . 1 . . . A 22 LYS HA . 19488 1 123 . 1 1 22 22 LYS HB3 H 1 1.472 0.005 . 1 . . . A 22 LYS HB3 . 19488 1 124 . 1 1 22 22 LYS HB2 H 1 1.472 0.005 . 1 . . . A 22 LYS HB3 . 19488 1 125 . 1 1 22 22 LYS HG2 H 1 0.964 0.023 . 2 . . . A 22 LYS HG2 . 19488 1 126 . 1 1 22 22 LYS HG3 H 1 1.047 0.012 . 2 . . . A 22 LYS HG3 . 19488 1 127 . 1 1 22 22 LYS HD2 H 1 1.479 0.007 . 2 . . . A 22 LYS HD2 . 19488 1 128 . 1 1 22 22 LYS HD3 H 1 1.493 0.030 . 2 . . . A 22 LYS HD3 . 19488 1 129 . 1 1 22 22 LYS C C 13 174.479 0.300 . 1 . . . A 22 LYS C . 19488 1 130 . 1 1 22 22 LYS CA C 13 54.265 0.038 . 1 . . . A 22 LYS CA . 19488 1 131 . 1 1 22 22 LYS CG C 13 25.575 0.040 . 1 . . . A 22 LYS CG . 19488 1 132 . 1 1 22 22 LYS CD C 13 28.857 0.300 . 1 . . . A 22 LYS CD . 19488 1 133 . 1 1 22 22 LYS CE C 13 42.200 0.300 . 1 . . . A 22 LYS CE . 19488 1 134 . 1 1 22 22 LYS N N 15 121.530 0.023 . 1 . . . A 22 LYS N . 19488 1 135 . 1 1 23 23 THR H H 1 7.700 0.011 . 1 . . . A 23 THR H . 19488 1 136 . 1 1 23 23 THR HA H 1 4.961 0.027 . 1 . . . A 23 THR HA . 19488 1 137 . 1 1 23 23 THR HB H 1 3.821 0.005 . 1 . . . A 23 THR HB . 19488 1 138 . 1 1 23 23 THR HG21 H 1 0.942 0.030 . 1 . . . A 23 THR HG21 . 19488 1 139 . 1 1 23 23 THR HG22 H 1 0.942 0.030 . 1 . . . A 23 THR HG21 . 19488 1 140 . 1 1 23 23 THR HG23 H 1 0.942 0.030 . 1 . . . A 23 THR HG21 . 19488 1 141 . 1 1 23 23 THR C C 13 175.581 0.300 . 1 . . . A 23 THR C . 19488 1 142 . 1 1 23 23 THR CA C 13 59.375 0.114 . 1 . . . A 23 THR CA . 19488 1 143 . 1 1 23 23 THR CB C 13 71.708 0.035 . 1 . . . A 23 THR CB . 19488 1 144 . 1 1 23 23 THR N N 15 108.162 0.066 . 1 . . . A 23 THR N . 19488 1 145 . 1 1 24 24 ALA H H 1 8.265 0.016 . 1 . . . A 24 ALA H . 19488 1 146 . 1 1 24 24 ALA HA H 1 4.243 0.011 . 1 . . . A 24 ALA HA . 19488 1 147 . 1 1 24 24 ALA C C 13 173.562 0.300 . 1 . . . A 24 ALA C . 19488 1 148 . 1 1 24 24 ALA CA C 13 50.533 0.036 . 1 . . . A 24 ALA CA . 19488 1 149 . 1 1 24 24 ALA CB C 13 21.856 0.025 . 1 . . . A 24 ALA CB . 19488 1 150 . 1 1 24 24 ALA N N 15 124.178 0.300 . 1 . . . A 24 ALA N . 19488 1 151 . 1 1 25 25 ARG H H 1 7.866 0.015 . 1 . . . A 25 ARG H . 19488 1 152 . 1 1 25 25 ARG HB2 H 1 1.468 0.012 . 2 . . . A 25 ARG HB2 . 19488 1 153 . 1 1 25 25 ARG HB3 H 1 1.533 0.025 . 2 . . . A 25 ARG HB3 . 19488 1 154 . 1 1 25 25 ARG HG2 H 1 1.415 0.013 . 2 . . . A 25 ARG HG2 . 19488 1 155 . 1 1 25 25 ARG HG3 H 1 1.354 0.030 . 2 . . . A 25 ARG HG3 . 19488 1 156 . 1 1 25 25 ARG HD2 H 1 2.952 0.003 . 1 . . . A 25 ARG HD2 . 19488 1 157 . 1 1 25 25 ARG HD3 H 1 2.952 0.003 . 1 . . . A 25 ARG HD2 . 19488 1 158 . 1 1 25 25 ARG C C 13 176.749 0.300 . 1 . . . A 25 ARG C . 19488 1 159 . 1 1 25 25 ARG CA C 13 53.777 0.049 . 1 . . . A 25 ARG CA . 19488 1 160 . 1 1 25 25 ARG CB C 13 33.601 0.070 . 1 . . . A 25 ARG CB . 19488 1 161 . 1 1 25 25 ARG CG C 13 27.505 0.300 . 1 . . . A 25 ARG CG . 19488 1 162 . 1 1 25 25 ARG CD C 13 43.364 0.034 . 1 . . . A 25 ARG CD . 19488 1 163 . 1 1 25 25 ARG N N 15 115.093 0.005 . 1 . . . A 25 ARG N . 19488 1 164 . 1 1 26 26 ASP H H 1 9.377 0.012 . 1 . . . A 26 ASP H . 19488 1 165 . 1 1 26 26 ASP HA H 1 4.849 0.018 . 1 . . . A 26 ASP HA . 19488 1 166 . 1 1 26 26 ASP HB2 H 1 3.415 0.013 . 2 . . . A 26 ASP HB2 . 19488 1 167 . 1 1 26 26 ASP HB3 H 1 2.816 0.020 . 2 . . . A 26 ASP HB3 . 19488 1 168 . 1 1 26 26 ASP CA C 13 52.625 0.300 . 1 . . . A 26 ASP CA . 19488 1 169 . 1 1 26 26 ASP CB C 13 40.594 0.052 . 1 . . . A 26 ASP CB . 19488 1 170 . 1 1 26 26 ASP N N 15 126.621 0.299 . 1 . . . A 26 ASP N . 19488 1 171 . 1 1 27 27 PRO HA H 1 4.305 0.010 . 1 . . . A 27 PRO HA . 19488 1 172 . 1 1 27 27 PRO HB2 H 1 1.844 0.030 . 2 . . . A 27 PRO HB2 . 19488 1 173 . 1 1 27 27 PRO HB3 H 1 2.413 0.026 . 2 . . . A 27 PRO HB3 . 19488 1 174 . 1 1 27 27 PRO HD2 H 1 3.629 0.012 . 2 . . . A 27 PRO HD2 . 19488 1 175 . 1 1 27 27 PRO HD3 H 1 3.873 0.014 . 2 . . . A 27 PRO HD3 . 19488 1 176 . 1 1 27 27 PRO C C 13 176.323 0.300 . 1 . . . A 27 PRO C . 19488 1 177 . 1 1 27 27 PRO CA C 13 65.656 0.041 . 1 . . . A 27 PRO CA . 19488 1 178 . 1 1 27 27 PRO CB C 13 31.959 0.047 . 1 . . . A 27 PRO CB . 19488 1 179 . 1 1 27 27 PRO CG C 13 27.104 0.300 . 1 . . . A 27 PRO CG . 19488 1 180 . 1 1 27 27 PRO CD C 13 50.634 0.300 . 1 . . . A 27 PRO CD . 19488 1 181 . 1 1 28 28 GLU H H 1 7.933 0.011 . 1 . . . A 28 GLU H . 19488 1 182 . 1 1 28 28 GLU HA H 1 4.344 0.007 . 1 . . . A 28 GLU HA . 19488 1 183 . 1 1 28 28 GLU HB2 H 1 2.199 0.007 . 2 . . . A 28 GLU HB2 . 19488 1 184 . 1 1 28 28 GLU HB3 H 1 2.056 0.013 . 2 . . . A 28 GLU HB3 . 19488 1 185 . 1 1 28 28 GLU CA C 13 55.671 0.053 . 1 . . . A 28 GLU CA . 19488 1 186 . 1 1 28 28 GLU CB C 13 30.313 0.100 . 1 . . . A 28 GLU CB . 19488 1 187 . 1 1 28 28 GLU N N 15 115.086 0.025 . 1 . . . A 28 GLU N . 19488 1 188 . 1 1 29 29 GLY H H 1 8.429 0.015 . 1 . . . A 29 GLY H . 19488 1 189 . 1 1 29 29 GLY HA2 H 1 4.246 0.005 . 2 . . . A 29 GLY HA2 . 19488 1 190 . 1 1 29 29 GLY HA3 H 1 3.523 0.016 . 2 . . . A 29 GLY HA3 . 19488 1 191 . 1 1 29 29 GLY C C 13 174.929 0.300 . 1 . . . A 29 GLY C . 19488 1 192 . 1 1 29 29 GLY CA C 13 45.348 0.041 . 1 . . . A 29 GLY CA . 19488 1 193 . 1 1 29 29 GLY N N 15 108.180 0.016 . 1 . . . A 29 GLY N . 19488 1 194 . 1 1 30 30 LYS H H 1 8.895 0.009 . 1 . . . A 30 LYS H . 19488 1 195 . 1 1 30 30 LYS C C 13 176.537 0.300 . 1 . . . A 30 LYS C . 19488 1 196 . 1 1 30 30 LYS CA C 13 57.723 0.300 . 1 . . . A 30 LYS CA . 19488 1 197 . 1 1 30 30 LYS CB C 13 32.465 0.300 . 1 . . . A 30 LYS CB . 19488 1 198 . 1 1 30 30 LYS N N 15 124.331 0.011 . 1 . . . A 30 LYS N . 19488 1 199 . 1 1 31 31 ILE H H 1 8.398 0.013 . 1 . . . A 31 ILE H . 19488 1 200 . 1 1 31 31 ILE HA H 1 4.201 0.134 . 1 . . . A 31 ILE HA . 19488 1 201 . 1 1 31 31 ILE HB H 1 1.675 0.026 . 1 . . . A 31 ILE HB . 19488 1 202 . 1 1 31 31 ILE HG12 H 1 1.378 0.030 . 1 . . . A 31 ILE HG12 . 19488 1 203 . 1 1 31 31 ILE HG13 H 1 1.378 0.030 . 1 . . . A 31 ILE HG12 . 19488 1 204 . 1 1 31 31 ILE HG21 H 1 0.977 0.030 . 1 . . . A 31 ILE HG21 . 19488 1 205 . 1 1 31 31 ILE HG22 H 1 0.977 0.030 . 1 . . . A 31 ILE HG21 . 19488 1 206 . 1 1 31 31 ILE HG23 H 1 0.977 0.030 . 1 . . . A 31 ILE HG21 . 19488 1 207 . 1 1 31 31 ILE HD11 H 1 0.724 0.030 . 1 . . . A 31 ILE HD11 . 19488 1 208 . 1 1 31 31 ILE HD12 H 1 0.724 0.030 . 1 . . . A 31 ILE HD11 . 19488 1 209 . 1 1 31 31 ILE HD13 H 1 0.724 0.030 . 1 . . . A 31 ILE HD11 . 19488 1 210 . 1 1 31 31 ILE C C 13 174.866 0.300 . 1 . . . A 31 ILE C . 19488 1 211 . 1 1 31 31 ILE CA C 13 61.221 0.030 . 1 . . . A 31 ILE CA . 19488 1 212 . 1 1 31 31 ILE CB C 13 39.168 0.095 . 1 . . . A 31 ILE CB . 19488 1 213 . 1 1 31 31 ILE CG2 C 13 19.216 0.300 . 1 . . . A 31 ILE CG2 . 19488 1 214 . 1 1 31 31 ILE CD1 C 13 17.092 0.300 . 1 . . . A 31 ILE CD1 . 19488 1 215 . 1 1 31 31 ILE N N 15 125.574 0.081 . 1 . . . A 31 ILE N . 19488 1 216 . 1 1 32 32 TYR H H 1 8.613 0.019 . 1 . . . A 32 TYR H . 19488 1 217 . 1 1 32 32 TYR HA H 1 4.944 0.008 . 1 . . . A 32 TYR HA . 19488 1 218 . 1 1 32 32 TYR HB2 H 1 2.884 0.018 . 2 . . . A 32 TYR HB2 . 19488 1 219 . 1 1 32 32 TYR HB3 H 1 2.356 0.036 . 2 . . . A 32 TYR HB3 . 19488 1 220 . 1 1 32 32 TYR HE1 H 1 6.355 0.030 . 3 . . . A 32 TYR HE1 . 19488 1 221 . 1 1 32 32 TYR HE2 H 1 6.341 0.030 . 3 . . . A 32 TYR HE1 . 19488 1 222 . 1 1 32 32 TYR C C 13 171.083 0.300 . 1 . . . A 32 TYR C . 19488 1 223 . 1 1 32 32 TYR CA C 13 55.654 0.300 . 1 . . . A 32 TYR CA . 19488 1 224 . 1 1 32 32 TYR CB C 13 39.566 0.300 . 1 . . . A 32 TYR CB . 19488 1 225 . 1 1 32 32 TYR N N 15 120.913 0.023 . 1 . . . A 32 TYR N . 19488 1 226 . 1 1 33 33 TYR H H 1 8.644 0.016 . 1 . . . A 33 TYR H . 19488 1 227 . 1 1 33 33 TYR HA H 1 5.290 0.020 . 1 . . . A 33 TYR HA . 19488 1 228 . 1 1 33 33 TYR HB2 H 1 2.929 0.012 . 2 . . . A 33 TYR HB2 . 19488 1 229 . 1 1 33 33 TYR HB3 H 1 2.651 0.013 . 2 . . . A 33 TYR HB3 . 19488 1 230 . 1 1 33 33 TYR C C 13 175.406 0.300 . 1 . . . A 33 TYR C . 19488 1 231 . 1 1 33 33 TYR CA C 13 56.476 0.070 . 1 . . . A 33 TYR CA . 19488 1 232 . 1 1 33 33 TYR CB C 13 41.891 0.300 . 1 . . . A 33 TYR CB . 19488 1 233 . 1 1 33 33 TYR N N 15 116.422 0.038 . 1 . . . A 33 TYR N . 19488 1 234 . 1 1 34 34 TYR H H 1 9.266 0.017 . 1 . . . A 34 TYR H . 19488 1 235 . 1 1 34 34 TYR HB2 H 1 2.560 0.014 . 2 . . . A 34 TYR HB2 . 19488 1 236 . 1 1 34 34 TYR HB3 H 1 2.609 0.011 . 2 . . . A 34 TYR HB3 . 19488 1 237 . 1 1 34 34 TYR C C 13 170.962 0.300 . 1 . . . A 34 TYR C . 19488 1 238 . 1 1 34 34 TYR CA C 13 55.440 0.043 . 1 . . . A 34 TYR CA . 19488 1 239 . 1 1 34 34 TYR CB C 13 43.569 0.030 . 1 . . . A 34 TYR CB . 19488 1 240 . 1 1 34 34 TYR N N 15 117.976 0.042 . 1 . . . A 34 TYR N . 19488 1 241 . 1 1 35 35 HIS H H 1 7.644 0.035 . 1 . . . A 35 HIS H . 19488 1 242 . 1 1 35 35 HIS HA H 1 3.885 0.016 . 1 . . . A 35 HIS HA . 19488 1 243 . 1 1 35 35 HIS HB2 H 1 2.658 0.042 . 1 . . . A 35 HIS HB2 . 19488 1 244 . 1 1 35 35 HIS HB3 H 1 2.658 0.042 . 1 . . . A 35 HIS HB2 . 19488 1 245 . 1 1 35 35 HIS C C 13 178.636 0.300 . 1 . . . A 35 HIS C . 19488 1 246 . 1 1 35 35 HIS CA C 13 54.788 0.300 . 1 . . . A 35 HIS CA . 19488 1 247 . 1 1 35 35 HIS CB C 13 32.272 0.300 . 1 . . . A 35 HIS CB . 19488 1 248 . 1 1 35 35 HIS N N 15 124.263 0.030 . 1 . . . A 35 HIS N . 19488 1 249 . 1 1 36 36 VAL H H 1 8.503 0.012 . 1 . . . A 36 VAL H . 19488 1 250 . 1 1 36 36 VAL HA H 1 3.669 0.015 . 1 . . . A 36 VAL HA . 19488 1 251 . 1 1 36 36 VAL HB H 1 1.877 0.009 . 1 . . . A 36 VAL HB . 19488 1 252 . 1 1 36 36 VAL HG11 H 1 0.672 0.030 . 2 . . . A 36 VAL HG21 . 19488 1 253 . 1 1 36 36 VAL HG12 H 1 0.672 0.030 . 2 . . . A 36 VAL HG21 . 19488 1 254 . 1 1 36 36 VAL HG13 H 1 0.672 0.030 . 2 . . . A 36 VAL HG21 . 19488 1 255 . 1 1 36 36 VAL HG21 H 1 0.660 0.024 . 2 . . . A 36 VAL HG21 . 19488 1 256 . 1 1 36 36 VAL HG22 H 1 0.660 0.024 . 2 . . . A 36 VAL HG21 . 19488 1 257 . 1 1 36 36 VAL HG23 H 1 0.660 0.024 . 2 . . . A 36 VAL HG21 . 19488 1 258 . 1 1 36 36 VAL C C 13 176.537 0.300 . 1 . . . A 36 VAL C . 19488 1 259 . 1 1 36 36 VAL CA C 13 64.572 0.076 . 1 . . . A 36 VAL CA . 19488 1 260 . 1 1 36 36 VAL CB C 13 31.914 0.094 . 1 . . . A 36 VAL CB . 19488 1 261 . 1 1 36 36 VAL CG1 C 13 21.251 0.300 . 2 . . . A 36 VAL CG1 . 19488 1 262 . 1 1 36 36 VAL CG2 C 13 20.242 0.300 . 2 . . . A 36 VAL CG2 . 19488 1 263 . 1 1 36 36 VAL N N 15 123.179 0.018 . 1 . . . A 36 VAL N . 19488 1 264 . 1 1 37 37 ILE H H 1 8.845 0.019 . 1 . . . A 37 ILE H . 19488 1 265 . 1 1 37 37 ILE HA H 1 4.113 0.011 . 1 . . . A 37 ILE HA . 19488 1 266 . 1 1 37 37 ILE HB H 1 1.998 0.019 . 1 . . . A 37 ILE HB . 19488 1 267 . 1 1 37 37 ILE HG12 H 1 1.418 0.009 . 2 . . . A 37 ILE HG12 . 19488 1 268 . 1 1 37 37 ILE HG13 H 1 1.070 0.017 . 2 . . . A 37 ILE HG13 . 19488 1 269 . 1 1 37 37 ILE HD11 H 1 0.750 0.030 . 1 . . . A 37 ILE HD11 . 19488 1 270 . 1 1 37 37 ILE HD12 H 1 0.750 0.030 . 1 . . . A 37 ILE HD11 . 19488 1 271 . 1 1 37 37 ILE HD13 H 1 0.750 0.030 . 1 . . . A 37 ILE HD11 . 19488 1 272 . 1 1 37 37 ILE C C 13 178.177 0.300 . 1 . . . A 37 ILE C . 19488 1 273 . 1 1 37 37 ILE CA C 13 62.557 0.300 . 1 . . . A 37 ILE CA . 19488 1 274 . 1 1 37 37 ILE CB C 13 38.116 0.017 . 1 . . . A 37 ILE CB . 19488 1 275 . 1 1 37 37 ILE CG1 C 13 27.308 0.026 . 1 . . . A 37 ILE CG1 . 19488 1 276 . 1 1 37 37 ILE CG2 C 13 17.247 0.300 . 1 . . . A 37 ILE CG2 . 19488 1 277 . 1 1 37 37 ILE CD1 C 13 11.125 0.047 . 1 . . . A 37 ILE CD1 . 19488 1 278 . 1 1 37 37 ILE N N 15 120.710 0.037 . 1 . . . A 37 ILE N . 19488 1 279 . 1 1 38 38 THR H H 1 8.889 0.013 . 1 . . . A 38 THR H . 19488 1 280 . 1 1 38 38 THR HA H 1 3.939 0.012 . 1 . . . A 38 THR HA . 19488 1 281 . 1 1 38 38 THR HB H 1 4.139 0.007 . 1 . . . A 38 THR HB . 19488 1 282 . 1 1 38 38 THR HG21 H 1 0.727 0.030 . 1 . . . A 38 THR HG21 . 19488 1 283 . 1 1 38 38 THR HG22 H 1 0.727 0.030 . 1 . . . A 38 THR HG21 . 19488 1 284 . 1 1 38 38 THR HG23 H 1 0.727 0.030 . 1 . . . A 38 THR HG21 . 19488 1 285 . 1 1 38 38 THR C C 13 176.610 0.300 . 1 . . . A 38 THR C . 19488 1 286 . 1 1 38 38 THR CA C 13 63.049 0.300 . 1 . . . A 38 THR CA . 19488 1 287 . 1 1 38 38 THR CB C 13 69.301 0.300 . 1 . . . A 38 THR CB . 19488 1 288 . 1 1 38 38 THR N N 15 112.090 0.013 . 1 . . . A 38 THR N . 19488 1 289 . 1 1 39 39 ARG H H 1 8.059 0.033 . 1 . . . A 39 ARG H . 19488 1 290 . 1 1 39 39 ARG HA H 1 3.932 0.010 . 1 . . . A 39 ARG HA . 19488 1 291 . 1 1 39 39 ARG HB2 H 1 1.928 0.012 . 2 . . . A 39 ARG HB2 . 19488 1 292 . 1 1 39 39 ARG HB3 H 1 2.049 0.032 . 2 . . . A 39 ARG HB3 . 19488 1 293 . 1 1 39 39 ARG HG2 H 1 1.519 0.030 . 1 . . . A 39 ARG HG2 . 19488 1 294 . 1 1 39 39 ARG HG3 H 1 1.519 0.030 . 1 . . . A 39 ARG HG2 . 19488 1 295 . 1 1 39 39 ARG HD2 H 1 3.020 0.008 . 1 . . . A 39 ARG HD2 . 19488 1 296 . 1 1 39 39 ARG HD3 H 1 3.020 0.008 . 1 . . . A 39 ARG HD2 . 19488 1 297 . 1 1 39 39 ARG C C 13 174.683 0.300 . 1 . . . A 39 ARG C . 19488 1 298 . 1 1 39 39 ARG CA C 13 56.784 0.023 . 1 . . . A 39 ARG CA . 19488 1 299 . 1 1 39 39 ARG N N 15 113.685 0.037 . 1 . . . A 39 ARG N . 19488 1 300 . 1 1 40 40 GLN H H 1 7.689 0.011 . 1 . . . A 40 GLN H . 19488 1 301 . 1 1 40 40 GLN HA H 1 4.235 0.020 . 1 . . . A 40 GLN HA . 19488 1 302 . 1 1 40 40 GLN HB2 H 1 1.956 0.014 . 2 . . . A 40 GLN HB2 . 19488 1 303 . 1 1 40 40 GLN HB3 H 1 1.909 0.015 . 2 . . . A 40 GLN HB3 . 19488 1 304 . 1 1 40 40 GLN HG2 H 1 2.323 0.011 . 2 . . . A 40 GLN HG2 . 19488 1 305 . 1 1 40 40 GLN HG3 H 1 2.128 0.003 . 2 . . . A 40 GLN HG3 . 19488 1 306 . 1 1 40 40 GLN HE21 H 1 7.853 0.004 . 2 . . . A 40 GLN HE21 . 19488 1 307 . 1 1 40 40 GLN HE22 H 1 7.044 0.018 . 2 . . . A 40 GLN HE22 . 19488 1 308 . 1 1 40 40 GLN C C 13 174.846 0.300 . 1 . . . A 40 GLN C . 19488 1 309 . 1 1 40 40 GLN CA C 13 56.092 0.300 . 1 . . . A 40 GLN CA . 19488 1 310 . 1 1 40 40 GLN CB C 13 29.485 0.300 . 1 . . . A 40 GLN CB . 19488 1 311 . 1 1 40 40 GLN CG C 13 33.582 0.300 . 1 . . . A 40 GLN CG . 19488 1 312 . 1 1 40 40 GLN N N 15 118.874 0.020 . 1 . . . A 40 GLN N . 19488 1 313 . 1 1 40 40 GLN NE2 N 15 113.548 0.031 . 1 . . . A 40 GLN NE2 . 19488 1 314 . 1 1 41 41 THR H H 1 8.149 0.009 . 1 . . . A 41 THR H . 19488 1 315 . 1 1 41 41 THR HB H 1 3.844 0.022 . 1 . . . A 41 THR HB . 19488 1 316 . 1 1 41 41 THR HG21 H 1 1.194 0.030 . 1 . . . A 41 THR HG21 . 19488 1 317 . 1 1 41 41 THR HG22 H 1 1.194 0.030 . 1 . . . A 41 THR HG21 . 19488 1 318 . 1 1 41 41 THR HG23 H 1 1.194 0.030 . 1 . . . A 41 THR HG21 . 19488 1 319 . 1 1 41 41 THR C C 13 174.892 0.300 . 1 . . . A 41 THR C . 19488 1 320 . 1 1 41 41 THR CA C 13 59.109 0.058 . 1 . . . A 41 THR CA . 19488 1 321 . 1 1 41 41 THR CB C 13 73.064 0.054 . 1 . . . A 41 THR CB . 19488 1 322 . 1 1 41 41 THR N N 15 110.442 0.334 . 1 . . . A 41 THR N . 19488 1 323 . 1 1 42 42 GLN H H 1 9.092 0.006 . 1 . . . A 42 GLN H . 19488 1 324 . 1 1 42 42 GLN HA H 1 4.309 0.030 . 1 . . . A 42 GLN HA . 19488 1 325 . 1 1 42 42 GLN HB2 H 1 2.492 0.096 . 2 . . . A 42 GLN HB2 . 19488 1 326 . 1 1 42 42 GLN HB3 H 1 2.119 0.017 . 2 . . . A 42 GLN HB3 . 19488 1 327 . 1 1 42 42 GLN HE21 H 1 7.464 0.030 . 2 . . . A 42 GLN HE21 . 19488 1 328 . 1 1 42 42 GLN HE22 H 1 6.734 0.030 . 2 . . . A 42 GLN HE22 . 19488 1 329 . 1 1 42 42 GLN C C 13 174.849 0.300 . 1 . . . A 42 GLN C . 19488 1 330 . 1 1 42 42 GLN CA C 13 55.340 0.300 . 1 . . . A 42 GLN CA . 19488 1 331 . 1 1 42 42 GLN CB C 13 32.221 0.300 . 1 . . . A 42 GLN CB . 19488 1 332 . 1 1 42 42 GLN N N 15 113.851 0.025 . 1 . . . A 42 GLN N . 19488 1 333 . 1 1 42 42 GLN NE2 N 15 112.596 0.300 . 1 . . . A 42 GLN NE2 . 19488 1 334 . 1 1 43 43 TRP H H 1 8.988 0.002 . 1 . . . A 43 TRP H . 19488 1 335 . 1 1 43 43 TRP HB2 H 1 3.075 0.012 . 2 . . . A 43 TRP HB2 . 19488 1 336 . 1 1 43 43 TRP HB3 H 1 3.541 0.013 . 2 . . . A 43 TRP HB3 . 19488 1 337 . 1 1 43 43 TRP HE1 H 1 9.969 0.030 . 1 . . . A 43 TRP HE1 . 19488 1 338 . 1 1 43 43 TRP C C 13 176.109 0.300 . 1 . . . A 43 TRP C . 19488 1 339 . 1 1 43 43 TRP CA C 13 59.210 0.300 . 1 . . . A 43 TRP CA . 19488 1 340 . 1 1 43 43 TRP CB C 13 31.257 0.130 . 1 . . . A 43 TRP CB . 19488 1 341 . 1 1 43 43 TRP N N 15 120.309 0.043 . 1 . . . A 43 TRP N . 19488 1 342 . 1 1 43 43 TRP NE1 N 15 129.687 0.300 . 1 . . . A 43 TRP NE1 . 19488 1 343 . 1 1 44 44 ASP H H 1 7.806 0.015 . 1 . . . A 44 ASP H . 19488 1 344 . 1 1 44 44 ASP HA H 1 5.048 0.042 . 1 . . . A 44 ASP HA . 19488 1 345 . 1 1 44 44 ASP HB2 H 1 2.259 0.017 . 2 . . . A 44 ASP HB2 . 19488 1 346 . 1 1 44 44 ASP HB3 H 1 2.526 0.041 . 2 . . . A 44 ASP HB3 . 19488 1 347 . 1 1 44 44 ASP CA C 13 51.638 0.126 . 1 . . . A 44 ASP CA . 19488 1 348 . 1 1 44 44 ASP CB C 13 40.185 0.374 . 1 . . . A 44 ASP CB . 19488 1 349 . 1 1 44 44 ASP N N 15 116.214 0.027 . 1 . . . A 44 ASP N . 19488 1 350 . 1 1 46 46 PRO HA H 1 3.744 0.008 . 1 . . . A 46 PRO HA . 19488 1 351 . 1 1 46 46 PRO C C 13 175.368 0.300 . 1 . . . A 46 PRO C . 19488 1 352 . 1 1 46 46 PRO CA C 13 61.186 0.036 . 1 . . . A 46 PRO CA . 19488 1 353 . 1 1 46 46 PRO CB C 13 30.471 0.050 . 1 . . . A 46 PRO CB . 19488 1 354 . 1 1 46 46 PRO CG C 13 26.225 0.046 . 1 . . . A 46 PRO CG . 19488 1 355 . 1 1 46 46 PRO CD C 13 49.528 0.032 . 1 . . . A 46 PRO CD . 19488 1 356 . 1 1 47 47 THR H H 1 7.706 0.013 . 1 . . . A 47 THR H . 19488 1 357 . 1 1 47 47 THR HA H 1 4.140 0.008 . 1 . . . A 47 THR HA . 19488 1 358 . 1 1 47 47 THR HB H 1 4.090 0.007 . 1 . . . A 47 THR HB . 19488 1 359 . 1 1 47 47 THR HG21 H 1 1.004 0.030 . 1 . . . A 47 THR HG21 . 19488 1 360 . 1 1 47 47 THR HG22 H 1 1.004 0.030 . 1 . . . A 47 THR HG21 . 19488 1 361 . 1 1 47 47 THR HG23 H 1 1.004 0.030 . 1 . . . A 47 THR HG21 . 19488 1 362 . 1 1 47 47 THR C C 13 174.132 0.300 . 1 . . . A 47 THR C . 19488 1 363 . 1 1 47 47 THR CA C 13 60.809 0.300 . 1 . . . A 47 THR CA . 19488 1 364 . 1 1 47 47 THR CB C 13 70.206 0.038 . 1 . . . A 47 THR CB . 19488 1 365 . 1 1 47 47 THR CG2 C 13 21.537 0.300 . 1 . . . A 47 THR CG2 . 19488 1 366 . 1 1 47 47 THR N N 15 112.549 0.017 . 1 . . . A 47 THR N . 19488 1 367 . 1 1 48 48 TRP H H 1 8.432 0.007 . 1 . . . A 48 TRP H . 19488 1 368 . 1 1 48 48 TRP HA H 1 4.340 0.018 . 1 . . . A 48 TRP HA . 19488 1 369 . 1 1 48 48 TRP HB2 H 1 3.202 0.026 . 2 . . . A 48 TRP HB2 . 19488 1 370 . 1 1 48 48 TRP HB3 H 1 2.974 0.004 . 2 . . . A 48 TRP HB3 . 19488 1 371 . 1 1 48 48 TRP HE1 H 1 10.023 0.004 . 1 . . . A 48 TRP HE1 . 19488 1 372 . 1 1 48 48 TRP C C 13 175.852 0.300 . 1 . . . A 48 TRP C . 19488 1 373 . 1 1 48 48 TRP CA C 13 57.750 0.063 . 1 . . . A 48 TRP CA . 19488 1 374 . 1 1 48 48 TRP CB C 13 29.261 0.045 . 1 . . . A 48 TRP CB . 19488 1 375 . 1 1 48 48 TRP N N 15 123.411 0.015 . 1 . . . A 48 TRP N . 19488 1 376 . 1 1 48 48 TRP NE1 N 15 129.393 0.024 . 1 . . . A 48 TRP NE1 . 19488 1 377 . 1 1 49 49 GLU H H 1 8.246 0.005 . 1 . . . A 49 GLU H . 19488 1 378 . 1 1 49 49 GLU HA H 1 4.157 0.008 . 1 . . . A 49 GLU HA . 19488 1 379 . 1 1 49 49 GLU HB2 H 1 1.869 0.008 . 2 . . . A 49 GLU HB2 . 19488 1 380 . 1 1 49 49 GLU HB3 H 1 1.754 0.025 . 2 . . . A 49 GLU HB3 . 19488 1 381 . 1 1 49 49 GLU HG2 H 1 2.061 0.008 . 1 . . . A 49 GLU HG2 . 19488 1 382 . 1 1 49 49 GLU HG3 H 1 2.061 0.008 . 1 . . . A 49 GLU HG2 . 19488 1 383 . 1 1 49 49 GLU C C 13 175.724 0.300 . 1 . . . A 49 GLU C . 19488 1 384 . 1 1 49 49 GLU CA C 13 56.016 0.300 . 1 . . . A 49 GLU CA . 19488 1 385 . 1 1 49 49 GLU CB C 13 30.509 0.102 . 1 . . . A 49 GLU CB . 19488 1 386 . 1 1 49 49 GLU CG C 13 36.070 0.029 . 1 . . . A 49 GLU CG . 19488 1 387 . 1 1 49 49 GLU N N 15 123.053 0.018 . 1 . . . A 49 GLU N . 19488 1 388 . 1 1 50 50 SER H H 1 8.228 0.009 . 1 . . . A 50 SER H . 19488 1 389 . 1 1 50 50 SER HA H 1 4.436 0.097 . 1 . . . A 50 SER HA . 19488 1 390 . 1 1 50 50 SER HB2 H 1 4.321 0.030 . 2 . . . A 50 SER HB2 . 19488 1 391 . 1 1 50 50 SER HB3 H 1 3.907 0.193 . 2 . . . A 50 SER HB3 . 19488 1 392 . 1 1 50 50 SER CA C 13 56.119 0.300 . 1 . . . A 50 SER CA . 19488 1 393 . 1 1 50 50 SER CB C 13 63.309 0.300 . 1 . . . A 50 SER CB . 19488 1 394 . 1 1 50 50 SER N N 15 118.135 0.300 . 1 . . . A 50 SER N . 19488 1 395 . 1 1 51 51 PRO HA H 1 4.299 0.002 . 1 . . . A 51 PRO HA . 19488 1 396 . 1 1 51 51 PRO HB2 H 1 2.172 0.006 . 1 . . . A 51 PRO HB2 . 19488 1 397 . 1 1 51 51 PRO HB3 H 1 2.172 0.006 . 1 . . . A 51 PRO HB2 . 19488 1 398 . 1 1 51 51 PRO HD2 H 1 3.672 0.002 . 1 . . . A 51 PRO HD2 . 19488 1 399 . 1 1 51 51 PRO HD3 H 1 3.672 0.002 . 1 . . . A 51 PRO HD2 . 19488 1 400 . 1 1 51 51 PRO C C 13 177.365 0.300 . 1 . . . A 51 PRO C . 19488 1 401 . 1 1 51 51 PRO CA C 13 63.458 0.300 . 1 . . . A 51 PRO CA . 19488 1 402 . 1 1 51 51 PRO CB C 13 32.004 0.300 . 1 . . . A 51 PRO CB . 19488 1 403 . 1 1 51 51 PRO CG C 13 27.245 0.300 . 1 . . . A 51 PRO CG . 19488 1 404 . 1 1 51 51 PRO CD C 13 50.648 0.300 . 1 . . . A 51 PRO CD . 19488 1 405 . 1 1 52 52 GLY H H 1 8.309 0.007 . 1 . . . A 52 GLY H . 19488 1 406 . 1 1 52 52 GLY HA2 H 1 3.962 0.008 . 2 . . . A 52 GLY HA2 . 19488 1 407 . 1 1 52 52 GLY HA3 H 1 3.821 0.034 . 2 . . . A 52 GLY HA3 . 19488 1 408 . 1 1 52 52 GLY C C 13 173.865 0.300 . 1 . . . A 52 GLY C . 19488 1 409 . 1 1 52 52 GLY CA C 13 45.040 0.030 . 1 . . . A 52 GLY CA . 19488 1 410 . 1 1 52 52 GLY N N 15 109.163 0.014 . 1 . . . A 52 GLY N . 19488 1 411 . 1 1 53 53 ASP H H 1 8.175 0.003 . 1 . . . A 53 ASP H . 19488 1 412 . 1 1 53 53 ASP HA H 1 4.507 0.002 . 1 . . . A 53 ASP HA . 19488 1 413 . 1 1 53 53 ASP HB2 H 1 2.454 0.002 . 2 . . . A 53 ASP HB2 . 19488 1 414 . 1 1 53 53 ASP HB3 H 1 2.467 0.030 . 2 . . . A 53 ASP HB3 . 19488 1 415 . 1 1 53 53 ASP C C 13 176.049 0.300 . 1 . . . A 53 ASP C . 19488 1 416 . 1 1 53 53 ASP CA C 13 54.385 0.300 . 1 . . . A 53 ASP CA . 19488 1 417 . 1 1 53 53 ASP CB C 13 41.202 0.300 . 1 . . . A 53 ASP CB . 19488 1 418 . 1 1 53 53 ASP N N 15 120.553 0.300 . 1 . . . A 53 ASP N . 19488 1 419 . 1 1 54 54 ASP H H 1 8.287 0.045 . 1 . . . A 54 ASP H . 19488 1 420 . 1 1 54 54 ASP HA H 1 4.483 0.008 . 1 . . . A 54 ASP HA . 19488 1 421 . 1 1 54 54 ASP C C 13 175.804 0.300 . 1 . . . A 54 ASP C . 19488 1 422 . 1 1 54 54 ASP CA C 13 54.197 0.300 . 1 . . . A 54 ASP CA . 19488 1 423 . 1 1 54 54 ASP CB C 13 40.934 0.300 . 1 . . . A 54 ASP CB . 19488 1 424 . 1 1 54 54 ASP N N 15 119.209 0.300 . 1 . . . A 54 ASP N . 19488 1 425 . 1 1 55 55 ALA H H 1 8.119 0.030 . 1 . . . A 55 ALA H . 19488 1 426 . 1 1 55 55 ALA HA H 1 4.186 0.071 . 1 . . . A 55 ALA HA . 19488 1 427 . 1 1 55 55 ALA HB1 H 1 1.296 0.030 . 1 . . . A 55 ALA HB1 . 19488 1 428 . 1 1 55 55 ALA HB2 H 1 1.296 0.030 . 1 . . . A 55 ALA HB1 . 19488 1 429 . 1 1 55 55 ALA HB3 H 1 1.296 0.030 . 1 . . . A 55 ALA HB1 . 19488 1 430 . 1 1 55 55 ALA C C 13 176.839 0.300 . 1 . . . A 55 ALA C . 19488 1 431 . 1 1 55 55 ALA CA C 13 52.271 0.300 . 1 . . . A 55 ALA CA . 19488 1 432 . 1 1 55 55 ALA CB C 13 19.294 0.300 . 1 . . . A 55 ALA CB . 19488 1 433 . 1 1 55 55 ALA N N 15 124.837 0.300 . 1 . . . A 55 ALA N . 19488 1 434 . 1 1 56 56 SER H H 1 7.881 0.030 . 1 . . . A 56 SER H . 19488 1 435 . 1 1 56 56 SER HA H 1 4.137 0.007 . 1 . . . A 56 SER HA . 19488 1 436 . 1 1 56 56 SER HB2 H 1 3.724 0.027 . 1 . . . A 56 SER HB2 . 19488 1 437 . 1 1 56 56 SER HB3 H 1 3.724 0.027 . 1 . . . A 56 SER HB2 . 19488 1 438 . 1 1 56 56 SER CA C 13 60.090 0.300 . 1 . . . A 56 SER CA . 19488 1 439 . 1 1 56 56 SER CB C 13 64.801 0.300 . 1 . . . A 56 SER CB . 19488 1 440 . 1 1 56 56 SER N N 15 121.240 0.300 . 1 . . . A 56 SER N . 19488 1 stop_ save_