data_15016 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15016 _Entry.Title ; Solution structure of the Su(dx) WW4 - Notch peptide complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-05 _Entry.Accession_date 2006-11-05 _Entry.Last_release_date 2007-10-09 _Entry.Original_release_date 2007-10-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Johanna Avis . M. . 15016 2 Richard Blankley . T. . 15016 3 Martin Jennings . D. . 15016 4 Alexander Golovanov . P. . 15016 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' . 15016 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID complex . 15016 'NMR solution' . 15016 Notch . 15016 'WW domain' . 15016 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15016 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 305 15016 '15N chemical shifts' 63 15016 '1H chemical shifts' 414 15016 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 . . 2007-10-09 2006-11-05 original author . 15016 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1TK7 'Structure of Su(dx) WW3-4 tandem domain in apo form' 15016 PDB 2JMF 'BMRB Entry Tracking System' 15016 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15016 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17656366 _Citation.Full_citation . _Citation.Title 'Specificity and Autoregulation of Notch Binding by Tandem WW Domains in Suppressor of Deltex.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _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 29032 _Citation.Page_last 29042 _Citation.Year 2007 _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 Martin Jennings . D. . 15016 1 2 Richard Blankley . T. . 15016 1 3 Martin Baron . . . 15016 1 4 Alexander Golovanov . P. . 15016 1 5 Johanna Avis . M. . 15016 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID complex 15016 1 Notch 15016 1 'WW domain' 15016 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15016 _Assembly.ID 1 _Assembly.Name 'WW4 - peptide complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass 8062.99 _Assembly.Enzyme_commission_number . _Assembly.Details 'WW4 in complex with Notch L/PPxY motif' _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 WW4 1 $Su(dx) A . yes native no no . . . 15016 1 2 'L/PPxY motif' 2 $Notch A . yes native no no . . . 15016 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Su(dx) _Entity.Sf_category entity _Entity.Sf_framecode Su(dx) _Entity.Entry_ID 15016 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Su(dx) _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 ; GPLGSPEFHMVSLINEGPLP PGWEIRYTAAGERFFVDHNT RRTTFEDPRPGAP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-10 Represent plasmid derived sequence' _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment WW4 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5921.61 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1TK7 . "Nmr Structure Of Ww Domains (Ww3-4) From Suppressor Of Deltex" . . . . . 75.47 88 100.00 100.00 2.17e-19 . . . . 15016 1 2 no PDB 2JMF . "Solution Structure Of The Su(Dx) Ww4- Notch Py Peptide Complex" . . . . . 100.00 53 100.00 100.00 1.95e-29 . . . . 15016 1 3 no GB AAL39551 . "LD10565p [Drosophila melanogaster]" . . . . . 81.13 518 100.00 100.00 1.04e-21 . . . . 15016 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 . 15016 1 2 . PRO . 15016 1 3 . LEU . 15016 1 4 . GLY . 15016 1 5 . SER . 15016 1 6 . PRO . 15016 1 7 . GLU . 15016 1 8 . PHE . 15016 1 9 . HIS . 15016 1 10 . MET . 15016 1 11 . VAL . 15016 1 12 . SER . 15016 1 13 . LEU . 15016 1 14 . ILE . 15016 1 15 . ASN . 15016 1 16 . GLU . 15016 1 17 . GLY . 15016 1 18 . PRO . 15016 1 19 . LEU . 15016 1 20 . PRO . 15016 1 21 . PRO . 15016 1 22 . GLY . 15016 1 23 . TRP . 15016 1 24 . GLU . 15016 1 25 . ILE . 15016 1 26 . ARG . 15016 1 27 . TYR . 15016 1 28 . THR . 15016 1 29 . ALA . 15016 1 30 . ALA . 15016 1 31 . GLY . 15016 1 32 . GLU . 15016 1 33 . ARG . 15016 1 34 . PHE . 15016 1 35 . PHE . 15016 1 36 . VAL . 15016 1 37 . ASP . 15016 1 38 . HIS . 15016 1 39 . ASN . 15016 1 40 . THR . 15016 1 41 . ARG . 15016 1 42 . ARG . 15016 1 43 . THR . 15016 1 44 . THR . 15016 1 45 . PHE . 15016 1 46 . GLU . 15016 1 47 . ASP . 15016 1 48 . PRO . 15016 1 49 . ARG . 15016 1 50 . PRO . 15016 1 51 . GLY . 15016 1 52 . ALA . 15016 1 53 . PRO . 15016 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 15016 1 . PRO 2 2 15016 1 . LEU 3 3 15016 1 . GLY 4 4 15016 1 . SER 5 5 15016 1 . PRO 6 6 15016 1 . GLU 7 7 15016 1 . PHE 8 8 15016 1 . HIS 9 9 15016 1 . MET 10 10 15016 1 . VAL 11 11 15016 1 . SER 12 12 15016 1 . LEU 13 13 15016 1 . ILE 14 14 15016 1 . ASN 15 15 15016 1 . GLU 16 16 15016 1 . GLY 17 17 15016 1 . PRO 18 18 15016 1 . LEU 19 19 15016 1 . PRO 20 20 15016 1 . PRO 21 21 15016 1 . GLY 22 22 15016 1 . TRP 23 23 15016 1 . GLU 24 24 15016 1 . ILE 25 25 15016 1 . ARG 26 26 15016 1 . TYR 27 27 15016 1 . THR 28 28 15016 1 . ALA 29 29 15016 1 . ALA 30 30 15016 1 . GLY 31 31 15016 1 . GLU 32 32 15016 1 . ARG 33 33 15016 1 . PHE 34 34 15016 1 . PHE 35 35 15016 1 . VAL 36 36 15016 1 . ASP 37 37 15016 1 . HIS 38 38 15016 1 . ASN 39 39 15016 1 . THR 40 40 15016 1 . ARG 41 41 15016 1 . ARG 42 42 15016 1 . THR 43 43 15016 1 . THR 44 44 15016 1 . PHE 45 45 15016 1 . GLU 46 46 15016 1 . ASP 47 47 15016 1 . PRO 48 48 15016 1 . ARG 49 49 15016 1 . PRO 50 50 15016 1 . GLY 51 51 15016 1 . ALA 52 52 15016 1 . PRO 53 53 15016 1 stop_ save_ save_Notch _Entity.Sf_category entity _Entity.Sf_framecode Notch _Entity.Entry_ID 15016 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Notch _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSPNTGAKQPPSYEDCI K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-6 are plasmid derived' _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment 'L/PPxY motif' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2159.40 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2JMF . "Solution Structure Of The Su(Dx) Ww4- Notch Py Peptide Complex" . . . . . 100.00 21 100.00 100.00 1.88e-05 . . . . 15016 2 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 . 15016 2 2 . PRO . 15016 2 3 . LEU . 15016 2 4 . GLY . 15016 2 5 . SER . 15016 2 6 . PRO . 15016 2 7 . ASN . 15016 2 8 . THR . 15016 2 9 . GLY . 15016 2 10 . ALA . 15016 2 11 . LYS . 15016 2 12 . GLN . 15016 2 13 . PRO . 15016 2 14 . PRO . 15016 2 15 . SER . 15016 2 16 . TYR . 15016 2 17 . GLU . 15016 2 18 . ASP . 15016 2 19 . CYS . 15016 2 20 . ILE . 15016 2 21 . LYS . 15016 2 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 15016 2 . PRO 2 2 15016 2 . LEU 3 3 15016 2 . GLY 4 4 15016 2 . SER 5 5 15016 2 . PRO 6 6 15016 2 . ASN 7 7 15016 2 . THR 8 8 15016 2 . GLY 9 9 15016 2 . ALA 10 10 15016 2 . LYS 11 11 15016 2 . GLN 12 12 15016 2 . PRO 13 13 15016 2 . PRO 14 14 15016 2 . SER 15 15 15016 2 . TYR 16 16 15016 2 . GLU 17 17 15016 2 . ASP 18 18 15016 2 . CYS 19 19 15016 2 . ILE 20 20 15016 2 . LYS 21 21 15016 2 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 15016 _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 $Su(dx) . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . su(dx) . . . . 15016 1 2 2 $Notch . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . notch . . . . 15016 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 15016 _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 $Su(dx) . 'recombinant technology' 'Escherichia coli' . . . . . BL21 . . . . . . . . . . . . . . . pGEX-6P-1 . . . 'cloned between EcoRI and XhoI' . . 15016 1 2 2 $Notch . 'recombinant technology' 'Escherichia coli' . . . . . BL21 . . . . . . . . . . . . . . . pGEX-6P-1 . . . 'cloned between BamHI and XhoI' . . 15016 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Labelled_WW4 _Sample.Sf_category sample _Sample.Sf_framecode Labelled_WW4 _Sample.Entry_ID 15016 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Su(dx) '[U-13C; U-15N]' . . 1 $Su(dx) . . . 0.4 0.6 mM . . . . 15016 1 2 Notch 'natural abundance' . . 2 $Notch . . . 1.5 2.5 mM . . . . 15016 1 3 'sodium chloride' . . . . . . . 45 . . mM . . . . 15016 1 4 DTT . . . . . . . 9 . . mM . . . . 15016 1 5 EDTA . . . . . . . 0.9 . . mM . . . . 15016 1 6 Arginine . . . . . . . 45 . . mM . . . . 15016 1 7 Glutamate . . . . . . . 45 . . mM . . . . 15016 1 8 D2O . . . . . . . 10 . . % . . . . 15016 1 stop_ save_ save_Labelled_Notch _Sample.Sf_category sample _Sample.Sf_framecode Labelled_Notch _Sample.Entry_ID 15016 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Notch '[U-13C; U-15N]' . . 2 $Notch . . . 0.4 0.6 mM . . . . 15016 2 2 Su(dx) 'natural abundance' . . 1 $Su(dx) . . . 1.5 2.5 mM . . . . 15016 2 3 'sodium chloride' . . . . . . . 45 . . mM . . . . 15016 2 4 DTT . . . . . . . 9 . . mM . . . . 15016 2 5 EDTA . . . . . . . 0.9 . . mM . . . . 15016 2 6 Arginine . . . . . . . 45 . . mM . . . . 15016 2 7 Glutamate . . . . . . . 45 . . mM . . . . 15016 2 8 D2O . . . . . . . 10 . . % . . . . 15016 2 stop_ save_ ####################### # Sample conditions # ####################### save_Standard_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Standard_conditions _Sample_condition_list.Entry_ID 15016 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.75 . pH 15016 1 pressure 1 . atm 15016 1 temperature 293 . K 15016 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15016 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . 15016 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15016 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15016 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details CARA loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'R Keller and K Wuthrich' . . 15016 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15016 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15016 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P Guntert, C Mumenthaler and K Wuthrich' . . 15016 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15016 3 'structure solution' 15016 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15016 _Software.ID 4 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'B Johnson, One Moon Scientific' . . 15016 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 15016 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15016 _Software.ID 5 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'DA Case, TA Darden, TE Cheatham, III, CL Simmerling, J Wang, RE Duke,' . . 15016 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15016 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 15016 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Fitted with a Cryoprobe' _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 15016 _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 'Fitted with a Cryoprobe' . . 15016 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 15016 _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 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 3 '3D HNCO' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 4 '3D HNCO' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 5 '3D HNCA' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 6 '3D HNCA' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 7 '3D HNCACB' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 8 '3D HNCACB' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 9 '3D HN(CO)CA' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 10 '3D HN(CO)CA' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 15 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 16 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 17 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 18 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 19 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $Labelled_WW4 isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 1 20 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $Labelled_Notch isotropic . . 1 $Standard_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15016 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 15016 _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 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15016 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15016 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15016 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 15016 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 $Labelled_WW4 isotropic 15016 1 2 '2D 1H-15N HSQC' 2 $Labelled_Notch isotropic 15016 1 3 '3D HNCO' 1 $Labelled_WW4 isotropic 15016 1 4 '3D HNCO' 2 $Labelled_Notch isotropic 15016 1 5 '3D HNCA' 1 $Labelled_WW4 isotropic 15016 1 6 '3D HNCA' 2 $Labelled_Notch isotropic 15016 1 7 '3D HNCACB' 1 $Labelled_WW4 isotropic 15016 1 8 '3D HNCACB' 2 $Labelled_Notch isotropic 15016 1 9 '3D HN(CO)CA' 1 $Labelled_WW4 isotropic 15016 1 10 '3D HN(CO)CA' 2 $Labelled_Notch isotropic 15016 1 11 '3D HCCH-TOCSY' 1 $Labelled_WW4 isotropic 15016 1 12 '3D HCCH-TOCSY' 2 $Labelled_Notch isotropic 15016 1 13 '3D 1H-15N NOESY' 1 $Labelled_WW4 isotropic 15016 1 14 '3D 1H-15N NOESY' 2 $Labelled_Notch isotropic 15016 1 15 '3D 1H-15N TOCSY' 1 $Labelled_WW4 isotropic 15016 1 16 '3D 1H-15N TOCSY' 2 $Labelled_Notch isotropic 15016 1 17 '3D 1H-13C NOESY' 1 $Labelled_WW4 isotropic 15016 1 18 '3D 1H-13C NOESY' 2 $Labelled_Notch isotropic 15016 1 19 '2D 1H-13C HSQC' 1 $Labelled_WW4 isotropic 15016 1 20 '2D 1H-13C HSQC' 2 $Labelled_Notch isotropic 15016 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 15016 1 2 $CARA . . 15016 1 3 $CYANA . . 15016 1 4 $NMRView . . 15016 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 4.447 0.020 . . . . . . 2 PRO HA . 15016 1 2 . 1 1 2 2 PRO HB2 H 1 2.291 0.020 . . . . . . 2 PRO HB2 . 15016 1 3 . 1 1 2 2 PRO HB3 H 1 1.924 0.020 . . . . . . 2 PRO HB3 . 15016 1 4 . 1 1 2 2 PRO HG2 H 1 2.001 0.020 . . . . . . 2 PRO HG2 . 15016 1 5 . 1 1 2 2 PRO HD2 H 1 3.575 0.020 . . . . . . 2 PRO HD21 . 15016 1 6 . 1 1 2 2 PRO C C 13 176.916 0.300 . . . . . . 2 PRO C . 15016 1 7 . 1 1 2 2 PRO CA C 13 63.086 0.300 . . . . . . 2 PRO CA . 15016 1 8 . 1 1 2 2 PRO CB C 13 32.146 0.300 . . . . . . 2 PRO CB . 15016 1 9 . 1 1 2 2 PRO CG C 13 26.747 0.300 . . . . . . 2 PRO CG . 15016 1 10 . 1 1 2 2 PRO CD C 13 49.720 0.300 . . . . . . 2 PRO CD . 15016 1 11 . 1 1 3 3 LEU H H 1 8.527 0.020 . . . . . . 3 LEU H . 15016 1 12 . 1 1 3 3 LEU HA H 1 4.293 0.020 . . . . . . 3 LEU HA . 15016 1 13 . 1 1 3 3 LEU HB2 H 1 1.664 0.020 . . . . . . 3 LEU HB2 . 15016 1 14 . 1 1 3 3 LEU HB3 H 1 1.598 0.020 . . . . . . 3 LEU HB3 . 15016 1 15 . 1 1 3 3 LEU HG H 1 1.632 0.020 . . . . . . 3 LEU HG . 15016 1 16 . 1 1 3 3 LEU HD11 H 1 0.878 0.020 . . . . . . 3 LEU HD1 . 15016 1 17 . 1 1 3 3 LEU HD12 H 1 0.878 0.020 . . . . . . 3 LEU HD1 . 15016 1 18 . 1 1 3 3 LEU HD13 H 1 0.878 0.020 . . . . . . 3 LEU HD1 . 15016 1 19 . 1 1 3 3 LEU HD21 H 1 0.920 0.020 . . . . . . 3 LEU HD2 . 15016 1 20 . 1 1 3 3 LEU HD22 H 1 0.920 0.020 . . . . . . 3 LEU HD2 . 15016 1 21 . 1 1 3 3 LEU HD23 H 1 0.920 0.020 . . . . . . 3 LEU HD2 . 15016 1 22 . 1 1 3 3 LEU CA C 13 55.390 0.300 . . . . . . 3 LEU CA . 15016 1 23 . 1 1 3 3 LEU CB C 13 42.195 0.300 . . . . . . 3 LEU CB . 15016 1 24 . 1 1 3 3 LEU CG C 13 26.647 0.300 . . . . . . 3 LEU CG . 15016 1 25 . 1 1 3 3 LEU CD1 C 13 23.489 0.300 . . . . . . 3 LEU CD1 . 15016 1 26 . 1 1 3 3 LEU CD2 C 13 23.489 0.300 . . . . . . 3 LEU CD2 . 15016 1 27 . 1 1 3 3 LEU N N 15 122.390 0.300 . . . . . . 3 LEU N . 15016 1 28 . 1 1 4 4 GLY H H 1 8.410 0.020 . . . . . . 4 GLY H . 15016 1 29 . 1 1 4 4 GLY HA2 H 1 3.953 0.020 . . . . . . 4 GLY HA2 . 15016 1 30 . 1 1 4 4 GLY C C 13 173.820 0.300 . . . . . . 4 GLY C . 15016 1 31 . 1 1 4 4 GLY CA C 13 45.039 0.300 . . . . . . 4 GLY CA . 15016 1 32 . 1 1 4 4 GLY N N 15 109.838 0.300 . . . . . . 4 GLY N . 15016 1 33 . 1 1 5 5 SER H H 1 8.156 0.020 . . . . . . 5 SER H . 15016 1 34 . 1 1 5 5 SER HA H 1 4.762 0.020 . . . . . . 5 SER HA . 15016 1 35 . 1 1 5 5 SER HB2 H 1 3.837 0.020 . . . . . . 5 SER HB2 . 15016 1 36 . 1 1 5 5 SER C C 13 172.950 0.300 . . . . . . 5 SER C . 15016 1 37 . 1 1 5 5 SER CA C 13 56.483 0.300 . . . . . . 5 SER CA . 15016 1 38 . 1 1 5 5 SER CB C 13 63.368 0.300 . . . . . . 5 SER CB . 15016 1 39 . 1 1 5 5 SER N N 15 116.892 0.300 . . . . . . 5 SER N . 15016 1 40 . 1 1 6 6 PRO HA H 1 4.515 0.020 . . . . . . 6 PRO HA . 15016 1 41 . 1 1 6 6 PRO HB3 H 1 1.802 0.020 . . . . . . 6 PRO HB3 . 15016 1 42 . 1 1 6 6 PRO HG2 H 1 2.073 0.020 . . . . . . 6 PRO HG2 . 15016 1 43 . 1 1 6 6 PRO HG3 H 1 2.008 0.020 . . . . . . 6 PRO HG3 . 15016 1 44 . 1 1 6 6 PRO HD2 H 1 3.575 0.020 . . . . . . 6 PRO HD21 . 15016 1 45 . 1 1 6 6 PRO C C 13 176.833 0.300 . . . . . . 6 PRO C . 15016 1 46 . 1 1 6 6 PRO CA C 13 63.761 0.300 . . . . . . 6 PRO CA . 15016 1 47 . 1 1 6 6 PRO CB C 13 31.425 0.300 . . . . . . 6 PRO CB . 15016 1 48 . 1 1 6 6 PRO CG C 13 27.068 0.300 . . . . . . 6 PRO CG . 15016 1 49 . 1 1 6 6 PRO CD C 13 49.484 0.300 . . . . . . 6 PRO CD . 15016 1 50 . 1 1 7 7 GLU H H 1 8.454 0.020 . . . . . . 7 GLU H . 15016 1 51 . 1 1 7 7 GLU HA H 1 4.150 0.020 . . . . . . 7 GLU HA . 15016 1 52 . 1 1 7 7 GLU HB2 H 1 1.882 0.020 . . . . . . 7 GLU HB2 . 15016 1 53 . 1 1 7 7 GLU HB3 H 1 1.823 0.020 . . . . . . 7 GLU HB3 . 15016 1 54 . 1 1 7 7 GLU HG2 H 1 2.166 0.020 . . . . . . 7 GLU HG2 . 15016 1 55 . 1 1 7 7 GLU HG3 H 1 2.083 0.020 . . . . . . 7 GLU HG3 . 15016 1 56 . 1 1 7 7 GLU C C 13 176.130 0.300 . . . . . . 7 GLU C . 15016 1 57 . 1 1 7 7 GLU CA C 13 56.690 0.300 . . . . . . 7 GLU CA . 15016 1 58 . 1 1 7 7 GLU CB C 13 29.921 0.300 . . . . . . 7 GLU CB . 15016 1 59 . 1 1 7 7 GLU CG C 13 35.967 0.300 . . . . . . 7 GLU CG . 15016 1 60 . 1 1 7 7 GLU N N 15 120.437 0.300 . . . . . . 7 GLU N . 15016 1 61 . 1 1 8 8 PHE H H 1 8.130 0.020 . . . . . . 8 PHE H . 15016 1 62 . 1 1 8 8 PHE HA H 1 4.585 0.020 . . . . . . 8 PHE HA . 15016 1 63 . 1 1 8 8 PHE HB2 H 1 2.995 0.020 . . . . . . 8 PHE HB2 . 15016 1 64 . 1 1 8 8 PHE HB3 H 1 3.062 0.020 . . . . . . 8 PHE HB3 . 15016 1 65 . 1 1 8 8 PHE HD1 H 1 7.163 0.020 . . . . . . 8 PHE HD1 . 15016 1 66 . 1 1 8 8 PHE HE1 H 1 7.310 0.020 . . . . . . 8 PHE HE1 . 15016 1 67 . 1 1 8 8 PHE HZ H 1 7.271 0.020 . . . . . . 8 PHE HZ . 15016 1 68 . 1 1 8 8 PHE C C 13 176.147 0.300 . . . . . . 8 PHE C . 15016 1 69 . 1 1 8 8 PHE CA C 13 57.711 0.300 . . . . . . 8 PHE CA . 15016 1 70 . 1 1 8 8 PHE CB C 13 39.587 0.300 . . . . . . 8 PHE CB . 15016 1 71 . 1 1 8 8 PHE CD1 C 13 131.500 0.300 . . . . . . 8 PHE CD1 . 15016 1 72 . 1 1 8 8 PHE CD2 C 13 131.500 0.300 . . . . . . 8 PHE CD2 . 15016 1 73 . 1 1 8 8 PHE CE1 C 13 131.000 0.300 . . . . . . 8 PHE CE1 . 15016 1 74 . 1 1 8 8 PHE CE2 C 13 131.000 0.300 . . . . . . 8 PHE CE2 . 15016 1 75 . 1 1 8 8 PHE CZ C 13 129.752 0.300 . . . . . . 8 PHE CZ . 15016 1 76 . 1 1 8 8 PHE N N 15 121.014 0.300 . . . . . . 8 PHE N . 15016 1 77 . 1 1 9 9 HIS H H 1 8.273 0.020 . . . . . . 9 HIS H . 15016 1 78 . 1 1 9 9 HIS HA H 1 4.601 0.020 . . . . . . 9 HIS HA . 15016 1 79 . 1 1 9 9 HIS HB2 H 1 3.029 0.020 . . . . . . 9 HIS HB2 . 15016 1 80 . 1 1 9 9 HIS HB3 H 1 3.124 0.020 . . . . . . 9 HIS HB3 . 15016 1 81 . 1 1 9 9 HIS HD2 H 1 7.110 0.020 . . . . . . 9 HIS HD2 . 15016 1 82 . 1 1 9 9 HIS HE1 H 1 8.320 0.020 . . . . . . 9 HIS HE1 . 15016 1 83 . 1 1 9 9 HIS C C 13 173.971 0.300 . . . . . . 9 HIS C . 15016 1 84 . 1 1 9 9 HIS CA C 13 55.307 0.300 . . . . . . 9 HIS CA . 15016 1 85 . 1 1 9 9 HIS CB C 13 30.044 0.300 . . . . . . 9 HIS CB . 15016 1 86 . 1 1 9 9 HIS CD2 C 13 119.910 0.300 . . . . . . 9 HIS CD2 . 15016 1 87 . 1 1 9 9 HIS CE1 C 13 137.040 0.300 . . . . . . 9 HIS CE1 . 15016 1 88 . 1 1 9 9 HIS N N 15 120.893 0.300 . . . . . . 9 HIS N . 15016 1 89 . 1 1 10 10 MET H H 1 8.312 0.020 . . . . . . 10 MET H . 15016 1 90 . 1 1 10 10 MET HA H 1 4.407 0.020 . . . . . . 10 MET HA . 15016 1 91 . 1 1 10 10 MET HB2 H 1 2.001 0.020 . . . . . . 10 MET HB2 . 15016 1 92 . 1 1 10 10 MET HG2 H 1 2.296 0.020 . . . . . . 10 MET HG2 . 15016 1 93 . 1 1 10 10 MET HG3 H 1 2.499 0.020 . . . . . . 10 MET HG3 . 15016 1 94 . 1 1 10 10 MET C C 13 176.046 0.300 . . . . . . 10 MET C . 15016 1 95 . 1 1 10 10 MET CA C 13 55.618 0.300 . . . . . . 10 MET CA . 15016 1 96 . 1 1 10 10 MET CB C 13 32.683 0.300 . . . . . . 10 MET CB . 15016 1 97 . 1 1 10 10 MET CG C 13 31.647 0.300 . . . . . . 10 MET CG . 15016 1 98 . 1 1 10 10 MET N N 15 122.007 0.300 . . . . . . 10 MET N . 15016 1 99 . 1 1 11 11 VAL H H 1 8.219 0.020 . . . . . . 11 VAL H . 15016 1 100 . 1 1 11 11 VAL HA H 1 4.157 0.020 . . . . . . 11 VAL HA . 15016 1 101 . 1 1 11 11 VAL HB H 1 2.074 0.020 . . . . . . 11 VAL HB . 15016 1 102 . 1 1 11 11 VAL HG11 H 1 0.918 0.020 . . . . . . 11 VAL QQG . 15016 1 103 . 1 1 11 11 VAL HG12 H 1 0.918 0.020 . . . . . . 11 VAL QQG . 15016 1 104 . 1 1 11 11 VAL HG13 H 1 0.918 0.020 . . . . . . 11 VAL QQG . 15016 1 105 . 1 1 11 11 VAL HG21 H 1 0.918 0.020 . . . . . . 11 VAL QQG . 15016 1 106 . 1 1 11 11 VAL HG22 H 1 0.918 0.020 . . . . . . 11 VAL QQG . 15016 1 107 . 1 1 11 11 VAL HG23 H 1 0.918 0.020 . . . . . . 11 VAL QQG . 15016 1 108 . 1 1 11 11 VAL C C 13 175.962 0.300 . . . . . . 11 VAL C . 15016 1 109 . 1 1 11 11 VAL CA C 13 62.395 0.300 . . . . . . 11 VAL CA . 15016 1 110 . 1 1 11 11 VAL CB C 13 32.836 0.300 . . . . . . 11 VAL CB . 15016 1 111 . 1 1 11 11 VAL CG1 C 13 20.433 0.300 . . . . . . 11 VAL CG1 . 15016 1 112 . 1 1 11 11 VAL CG2 C 13 20.433 0.300 . . . . . . 11 VAL CG2 . 15016 1 113 . 1 1 11 11 VAL N N 15 121.733 0.300 . . . . . . 11 VAL N . 15016 1 114 . 1 1 12 12 SER H H 1 8.377 0.020 . . . . . . 12 SER H . 15016 1 115 . 1 1 12 12 SER HA H 1 4.505 0.020 . . . . . . 12 SER HA . 15016 1 116 . 1 1 12 12 SER HB2 H 1 3.837 0.020 . . . . . . 12 SER HB2 . 15016 1 117 . 1 1 12 12 SER HG H 1 4.788 0.020 . . . . . . 12 SER HG . 15016 1 118 . 1 1 12 12 SER C C 13 174.423 0.300 . . . . . . 12 SER C . 15016 1 119 . 1 1 12 12 SER CA C 13 58.197 0.300 . . . . . . 12 SER CA . 15016 1 120 . 1 1 12 12 SER CB C 13 63.675 0.300 . . . . . . 12 SER CB . 15016 1 121 . 1 1 12 12 SER N N 15 119.341 0.300 . . . . . . 12 SER N . 15016 1 122 . 1 1 13 13 LEU H H 1 8.385 0.020 . . . . . . 13 LEU H . 15016 1 123 . 1 1 13 13 LEU HA H 1 4.389 0.020 . . . . . . 13 LEU HA . 15016 1 124 . 1 1 13 13 LEU HB2 H 1 1.609 0.020 . . . . . . 13 LEU HB2 . 15016 1 125 . 1 1 13 13 LEU HG H 1 1.657 0.020 . . . . . . 13 LEU HG . 15016 1 126 . 1 1 13 13 LEU HD11 H 1 0.931 0.020 . . . . . . 13 LEU HD1 . 15016 1 127 . 1 1 13 13 LEU HD12 H 1 0.931 0.020 . . . . . . 13 LEU HD1 . 15016 1 128 . 1 1 13 13 LEU HD13 H 1 0.931 0.020 . . . . . . 13 LEU HD1 . 15016 1 129 . 1 1 13 13 LEU HD21 H 1 0.865 0.020 . . . . . . 13 LEU HD2 . 15016 1 130 . 1 1 13 13 LEU HD22 H 1 0.865 0.020 . . . . . . 13 LEU HD2 . 15016 1 131 . 1 1 13 13 LEU HD23 H 1 0.865 0.020 . . . . . . 13 LEU HD2 . 15016 1 132 . 1 1 13 13 LEU C C 13 177.346 0.300 . . . . . . 13 LEU C . 15016 1 133 . 1 1 13 13 LEU CA C 13 55.203 0.300 . . . . . . 13 LEU CA . 15016 1 134 . 1 1 13 13 LEU CB C 13 42.195 0.300 . . . . . . 13 LEU CB . 15016 1 135 . 1 1 13 13 LEU CG C 13 26.619 0.300 . . . . . . 13 LEU CG . 15016 1 136 . 1 1 13 13 LEU CD1 C 13 24.880 0.300 . . . . . . 13 LEU CD1 . 15016 1 137 . 1 1 13 13 LEU CD2 C 13 23.151 0.300 . . . . . . 13 LEU CD2 . 15016 1 138 . 1 1 13 13 LEU N N 15 124.819 0.300 . . . . . . 13 LEU N . 15016 1 139 . 1 1 14 14 ILE H H 1 8.057 0.020 . . . . . . 14 ILE H . 15016 1 140 . 1 1 14 14 ILE HA H 1 4.160 0.020 . . . . . . 14 ILE HA . 15016 1 141 . 1 1 14 14 ILE HB H 1 1.841 0.020 . . . . . . 14 ILE HB . 15016 1 142 . 1 1 14 14 ILE HG12 H 1 1.157 0.020 . . . . . . 14 ILE HG12 . 15016 1 143 . 1 1 14 14 ILE HG13 H 1 1.455 0.020 . . . . . . 14 ILE HG13 . 15016 1 144 . 1 1 14 14 ILE HG21 H 1 0.889 0.020 . . . . . . 14 ILE QG2 . 15016 1 145 . 1 1 14 14 ILE HG22 H 1 0.889 0.020 . . . . . . 14 ILE QG2 . 15016 1 146 . 1 1 14 14 ILE HG23 H 1 0.889 0.020 . . . . . . 14 ILE QG2 . 15016 1 147 . 1 1 14 14 ILE HD11 H 1 0.853 0.020 . . . . . . 14 ILE HD1 . 15016 1 148 . 1 1 14 14 ILE HD12 H 1 0.853 0.020 . . . . . . 14 ILE HD1 . 15016 1 149 . 1 1 14 14 ILE HD13 H 1 0.853 0.020 . . . . . . 14 ILE HD1 . 15016 1 150 . 1 1 14 14 ILE C C 13 175.795 0.300 . . . . . . 14 ILE C . 15016 1 151 . 1 1 14 14 ILE CA C 13 61.219 0.300 . . . . . . 14 ILE CA . 15016 1 152 . 1 1 14 14 ILE CB C 13 38.743 0.300 . . . . . . 14 ILE CB . 15016 1 153 . 1 1 14 14 ILE CG1 C 13 27.423 0.300 . . . . . . 14 ILE CG1 . 15016 1 154 . 1 1 14 14 ILE CG2 C 13 17.488 0.300 . . . . . . 14 ILE CG2 . 15016 1 155 . 1 1 14 14 ILE CD1 C 13 12.947 0.300 . . . . . . 14 ILE CD1 . 15016 1 156 . 1 1 14 14 ILE N N 15 120.508 0.300 . . . . . . 14 ILE N . 15016 1 157 . 1 1 15 15 ASN H H 1 8.467 0.020 . . . . . . 15 ASN H . 15016 1 158 . 1 1 15 15 ASN HA H 1 4.723 0.020 . . . . . . 15 ASN HA . 15016 1 159 . 1 1 15 15 ASN HB2 H 1 2.735 0.020 . . . . . . 15 ASN HB2 . 15016 1 160 . 1 1 15 15 ASN HB3 H 1 2.836 0.020 . . . . . . 15 ASN HB3 . 15016 1 161 . 1 1 15 15 ASN HD21 H 1 6.875 0.020 . . . . . . 15 ASN HD21 . 15016 1 162 . 1 1 15 15 ASN HD22 H 1 7.599 0.020 . . . . . . 15 ASN HD22 . 15016 1 163 . 1 1 15 15 ASN C C 13 174.885 0.300 . . . . . . 15 ASN C . 15016 1 164 . 1 1 15 15 ASN CA C 13 53.235 0.300 . . . . . . 15 ASN CA . 15016 1 165 . 1 1 15 15 ASN CB C 13 38.849 0.300 . . . . . . 15 ASN CB . 15016 1 166 . 1 1 15 15 ASN N N 15 122.226 0.300 . . . . . . 15 ASN N . 15016 1 167 . 1 1 15 15 ASN ND2 N 15 112.786 0.300 . . . . . . 15 ASN ND2 . 15016 1 168 . 1 1 16 16 GLU H H 1 8.338 0.020 . . . . . . 16 GLU H . 15016 1 169 . 1 1 16 16 GLU HA H 1 4.345 0.020 . . . . . . 16 GLU HA . 15016 1 170 . 1 1 16 16 GLU HB2 H 1 2.082 0.020 . . . . . . 16 GLU HB2 . 15016 1 171 . 1 1 16 16 GLU HB3 H 1 1.932 0.020 . . . . . . 16 GLU HB3 . 15016 1 172 . 1 1 16 16 GLU HG2 H 1 2.262 0.020 . . . . . . 16 GLU HG2 . 15016 1 173 . 1 1 16 16 GLU C C 13 176.481 0.300 . . . . . . 16 GLU C . 15016 1 174 . 1 1 16 16 GLU CA C 13 56.344 0.300 . . . . . . 16 GLU CA . 15016 1 175 . 1 1 16 16 GLU CB C 13 30.784 0.300 . . . . . . 16 GLU CB . 15016 1 176 . 1 1 16 16 GLU CG C 13 36.161 0.300 . . . . . . 16 GLU CG . 15016 1 177 . 1 1 16 16 GLU N N 15 121.331 0.300 . . . . . . 16 GLU N . 15016 1 178 . 1 1 17 17 GLY H H 1 8.333 0.020 . . . . . . 17 GLY H . 15016 1 179 . 1 1 17 17 GLY HA2 H 1 3.967 0.020 . . . . . . 17 GLY HA2 . 15016 1 180 . 1 1 17 17 GLY HA3 H 1 4.137 0.020 . . . . . . 17 GLY HA3 . 15016 1 181 . 1 1 17 17 GLY C C 13 171.394 0.300 . . . . . . 17 GLY C . 15016 1 182 . 1 1 17 17 GLY CA C 13 44.175 0.300 . . . . . . 17 GLY CA . 15016 1 183 . 1 1 17 17 GLY N N 15 108.933 0.300 . . . . . . 17 GLY N . 15016 1 184 . 1 1 18 18 PRO HA H 1 4.450 0.020 . . . . . . 18 PRO HA . 15016 1 185 . 1 1 18 18 PRO HB2 H 1 2.255 0.020 . . . . . . 18 PRO HB2 . 15016 1 186 . 1 1 18 18 PRO HB3 H 1 1.870 0.020 . . . . . . 18 PRO HB3 . 15016 1 187 . 1 1 18 18 PRO HG2 H 1 1.995 0.020 . . . . . . 18 PRO HG2 . 15016 1 188 . 1 1 18 18 PRO HD2 H 1 3.578 0.020 . . . . . . 18 PRO HD21 . 15016 1 189 . 1 1 18 18 PRO C C 13 177.686 0.300 . . . . . . 18 PRO C . 15016 1 190 . 1 1 18 18 PRO CA C 13 62.600 0.300 . . . . . . 18 PRO CA . 15016 1 191 . 1 1 18 18 PRO CB C 13 31.690 0.300 . . . . . . 18 PRO CB . 15016 1 192 . 1 1 18 18 PRO CG C 13 27.108 0.300 . . . . . . 18 PRO CG . 15016 1 193 . 1 1 18 18 PRO CD C 13 49.676 0.300 . . . . . . 18 PRO CD . 15016 1 194 . 1 1 19 19 LEU H H 1 8.663 0.020 . . . . . . 19 LEU H . 15016 1 195 . 1 1 19 19 LEU HA H 1 4.207 0.020 . . . . . . 19 LEU HA . 15016 1 196 . 1 1 19 19 LEU HB2 H 1 1.782 0.020 . . . . . . 19 LEU HB2 . 15016 1 197 . 1 1 19 19 LEU HB3 H 1 1.823 0.020 . . . . . . 19 LEU HB3 . 15016 1 198 . 1 1 19 19 LEU HG H 1 1.529 0.020 . . . . . . 19 LEU HG . 15016 1 199 . 1 1 19 19 LEU HD11 H 1 0.826 0.020 . . . . . . 19 LEU HD1 . 15016 1 200 . 1 1 19 19 LEU HD12 H 1 0.826 0.020 . . . . . . 19 LEU HD1 . 15016 1 201 . 1 1 19 19 LEU HD13 H 1 0.826 0.020 . . . . . . 19 LEU HD1 . 15016 1 202 . 1 1 19 19 LEU HD21 H 1 1.082 0.020 . . . . . . 19 LEU HD2 . 15016 1 203 . 1 1 19 19 LEU HD22 H 1 1.082 0.020 . . . . . . 19 LEU HD2 . 15016 1 204 . 1 1 19 19 LEU HD23 H 1 1.082 0.020 . . . . . . 19 LEU HD2 . 15016 1 205 . 1 1 19 19 LEU C C 13 174.325 0.300 . . . . . . 19 LEU C . 15016 1 206 . 1 1 19 19 LEU CA C 13 52.810 0.300 . . . . . . 19 LEU CA . 15016 1 207 . 1 1 19 19 LEU CB C 13 41.757 0.300 . . . . . . 19 LEU CB . 15016 1 208 . 1 1 19 19 LEU CG C 13 26.750 0.300 . . . . . . 19 LEU CG . 15016 1 209 . 1 1 19 19 LEU CD1 C 13 22.975 0.300 . . . . . . 19 LEU CD1 . 15016 1 210 . 1 1 19 19 LEU CD2 C 13 25.929 0.300 . . . . . . 19 LEU CD2 . 15016 1 211 . 1 1 19 19 LEU N N 15 122.628 0.300 . . . . . . 19 LEU N . 15016 1 212 . 1 1 20 20 PRO HA H 1 4.130 0.020 . . . . . . 20 PRO HA . 15016 1 213 . 1 1 20 20 PRO HB2 H 1 1.756 0.020 . . . . . . 20 PRO HB2 . 15016 1 214 . 1 1 20 20 PRO HB3 H 1 1.521 0.020 . . . . . . 20 PRO HB3 . 15016 1 215 . 1 1 20 20 PRO HG2 H 1 0.677 0.020 . . . . . . 20 PRO HG2 . 15016 1 216 . 1 1 20 20 PRO HG3 H 1 1.597 0.020 . . . . . . 20 PRO HG3 . 15016 1 217 . 1 1 20 20 PRO HD2 H 1 2.729 0.020 . . . . . . 20 PRO HD2 . 15016 1 218 . 1 1 20 20 PRO HD3 H 1 3.252 0.020 . . . . . . 20 PRO HD3 . 15016 1 219 . 1 1 20 20 PRO CA C 13 61.418 0.300 . . . . . . 20 PRO CA . 15016 1 220 . 1 1 20 20 PRO CB C 13 41.686 0.300 . . . . . . 20 PRO CB . 15016 1 221 . 1 1 20 20 PRO CG C 13 29.488 0.300 . . . . . . 20 PRO CG . 15016 1 222 . 1 1 20 20 PRO CD C 13 49.689 0.300 . . . . . . 20 PRO CD . 15016 1 223 . 1 1 21 21 PRO HA H 1 4.510 0.020 . . . . . . 21 PRO HA . 15016 1 224 . 1 1 21 21 PRO HB2 H 1 2.416 0.020 . . . . . . 21 PRO HB2 . 15016 1 225 . 1 1 21 21 PRO HB3 H 1 2.081 0.020 . . . . . . 21 PRO HB3 . 15016 1 226 . 1 1 21 21 PRO HG2 H 1 2.101 0.020 . . . . . . 21 PRO HG2 . 15016 1 227 . 1 1 21 21 PRO HG3 H 1 2.225 0.020 . . . . . . 21 PRO HG3 . 15016 1 228 . 1 1 21 21 PRO HD2 H 1 3.870 0.020 . . . . . . 21 PRO HD2 . 15016 1 229 . 1 1 21 21 PRO HD3 H 1 3.650 0.020 . . . . . . 21 PRO HD3 . 15016 1 230 . 1 1 21 21 PRO C C 13 178.807 0.300 . . . . . . 21 PRO C . 15016 1 231 . 1 1 21 21 PRO CA C 13 63.990 0.300 . . . . . . 21 PRO CA . 15016 1 232 . 1 1 21 21 PRO CB C 13 31.690 0.300 . . . . . . 21 PRO CB . 15016 1 233 . 1 1 21 21 PRO CG C 13 27.825 0.300 . . . . . . 21 PRO CG . 15016 1 234 . 1 1 21 21 PRO CD C 13 49.900 0.300 . . . . . . 21 PRO CD . 15016 1 235 . 1 1 22 22 GLY H H 1 9.100 0.020 . . . . . . 22 GLY H . 15016 1 236 . 1 1 22 22 GLY HA2 H 1 3.915 0.020 . . . . . . 22 GLY HA2 . 15016 1 237 . 1 1 22 22 GLY HA3 H 1 4.280 0.020 . . . . . . 22 GLY HA3 . 15016 1 238 . 1 1 22 22 GLY C C 13 172.180 0.300 . . . . . . 22 GLY C . 15016 1 239 . 1 1 22 22 GLY CA C 13 45.938 0.300 . . . . . . 22 GLY CA . 15016 1 240 . 1 1 22 22 GLY N N 15 112.662 0.300 . . . . . . 22 GLY N . 15016 1 241 . 1 1 23 23 TRP H H 1 7.660 0.020 . . . . . . 23 TRP H . 15016 1 242 . 1 1 23 23 TRP HA H 1 6.156 0.020 . . . . . . 23 TRP HA . 15016 1 243 . 1 1 23 23 TRP HB2 H 1 3.151 0.020 . . . . . . 23 TRP HB2 . 15016 1 244 . 1 1 23 23 TRP HB3 H 1 3.270 0.020 . . . . . . 23 TRP HB3 . 15016 1 245 . 1 1 23 23 TRP HD1 H 1 7.096 0.020 . . . . . . 23 TRP HD1 . 15016 1 246 . 1 1 23 23 TRP HE1 H 1 10.437 0.020 . . . . . . 23 TRP HE1 . 15016 1 247 . 1 1 23 23 TRP HE3 H 1 7.021 0.020 . . . . . . 23 TRP HE3 . 15016 1 248 . 1 1 23 23 TRP HZ2 H 1 7.309 0.020 . . . . . . 23 TRP HZ2 . 15016 1 249 . 1 1 23 23 TRP HZ3 H 1 6.790 0.020 . . . . . . 23 TRP HZ3 . 15016 1 250 . 1 1 23 23 TRP HH2 H 1 7.057 0.020 . . . . . . 23 TRP HH2 . 15016 1 251 . 1 1 23 23 TRP C C 13 177.669 0.300 . . . . . . 23 TRP C . 15016 1 252 . 1 1 23 23 TRP CA C 13 56.102 0.300 . . . . . . 23 TRP CA . 15016 1 253 . 1 1 23 23 TRP CB C 13 31.993 0.300 . . . . . . 23 TRP CB . 15016 1 254 . 1 1 23 23 TRP CD1 C 13 127.626 0.300 . . . . . . 23 TRP CD1 . 15016 1 255 . 1 1 23 23 TRP CE3 C 13 132.421 0.300 . . . . . . 23 TRP CE3 . 15016 1 256 . 1 1 23 23 TRP CZ2 C 13 115.653 0.300 . . . . . . 23 TRP CZ2 . 15016 1 257 . 1 1 23 23 TRP CZ3 C 13 120.962 0.300 . . . . . . 23 TRP CZ3 . 15016 1 258 . 1 1 23 23 TRP CH2 C 13 123.859 0.300 . . . . . . 23 TRP CH2 . 15016 1 259 . 1 1 23 23 TRP N N 15 117.398 0.300 . . . . . . 23 TRP N . 15016 1 260 . 1 1 23 23 TRP NE1 N 15 130.167 0.300 . . . . . . 23 TRP NE1 . 15016 1 261 . 1 1 24 24 GLU H H 1 9.394 0.020 . . . . . . 24 GLU H . 15016 1 262 . 1 1 24 24 GLU HA H 1 4.841 0.020 . . . . . . 24 GLU HA . 15016 1 263 . 1 1 24 24 GLU HB2 H 1 1.944 0.020 . . . . . . 24 GLU HB2 . 15016 1 264 . 1 1 24 24 GLU HB3 H 1 2.128 0.020 . . . . . . 24 GLU HB3 . 15016 1 265 . 1 1 24 24 GLU HG2 H 1 2.249 0.020 . . . . . . 24 GLU HG2 . 15016 1 266 . 1 1 24 24 GLU C C 13 174.306 0.300 . . . . . . 24 GLU C . 15016 1 267 . 1 1 24 24 GLU CA C 13 55.100 0.300 . . . . . . 24 GLU CA . 15016 1 268 . 1 1 24 24 GLU CB C 13 35.448 0.300 . . . . . . 24 GLU CB . 15016 1 269 . 1 1 24 24 GLU CG C 13 30.557 0.300 . . . . . . 24 GLU CG . 15016 1 270 . 1 1 24 24 GLU N N 15 119.169 0.300 . . . . . . 24 GLU N . 15016 1 271 . 1 1 25 25 ILE H H 1 8.608 0.020 . . . . . . 25 ILE H . 15016 1 272 . 1 1 25 25 ILE HA H 1 4.267 0.020 . . . . . . 25 ILE HA . 15016 1 273 . 1 1 25 25 ILE HB H 1 1.482 0.020 . . . . . . 25 ILE HB . 15016 1 274 . 1 1 25 25 ILE HG12 H 1 1.083 0.020 . . . . . . 25 ILE QG1 . 15016 1 275 . 1 1 25 25 ILE HG13 H 1 1.083 0.020 . . . . . . 25 ILE QG1 . 15016 1 276 . 1 1 25 25 ILE HG21 H 1 0.493 0.020 . . . . . . 25 ILE QG2 . 15016 1 277 . 1 1 25 25 ILE HG22 H 1 0.493 0.020 . . . . . . 25 ILE QG2 . 15016 1 278 . 1 1 25 25 ILE HG23 H 1 0.493 0.020 . . . . . . 25 ILE QG2 . 15016 1 279 . 1 1 25 25 ILE HD11 H 1 0.943 0.020 . . . . . . 25 ILE HD1 . 15016 1 280 . 1 1 25 25 ILE HD12 H 1 0.943 0.020 . . . . . . 25 ILE HD1 . 15016 1 281 . 1 1 25 25 ILE HD13 H 1 0.943 0.020 . . . . . . 25 ILE HD1 . 15016 1 282 . 1 1 25 25 ILE C C 13 175.176 0.300 . . . . . . 25 ILE C . 15016 1 283 . 1 1 25 25 ILE CA C 13 60.990 0.300 . . . . . . 25 ILE CA . 15016 1 284 . 1 1 25 25 ILE CB C 13 39.473 0.300 . . . . . . 25 ILE CB . 15016 1 285 . 1 1 25 25 ILE CG1 C 13 25.980 0.300 . . . . . . 25 ILE CG1 . 15016 1 286 . 1 1 25 25 ILE CG2 C 13 17.471 0.300 . . . . . . 25 ILE CG2 . 15016 1 287 . 1 1 25 25 ILE CD1 C 13 13.839 0.300 . . . . . . 25 ILE CD1 . 15016 1 288 . 1 1 25 25 ILE N N 15 123.103 0.300 . . . . . . 25 ILE N . 15016 1 289 . 1 1 26 26 ARG H H 1 8.016 0.020 . . . . . . 26 ARG H . 15016 1 290 . 1 1 26 26 ARG HA H 1 4.254 0.020 . . . . . . 26 ARG HA . 15016 1 291 . 1 1 26 26 ARG HB2 H 1 1.241 0.020 . . . . . . 26 ARG HB2 . 15016 1 292 . 1 1 26 26 ARG HB3 H 1 -0.120 0.020 . . . . . . 26 ARG HB3 . 15016 1 293 . 1 1 26 26 ARG HG2 H 1 1.216 0.020 . . . . . . 26 ARG HG2 . 15016 1 294 . 1 1 26 26 ARG HG3 H 1 1.067 0.020 . . . . . . 26 ARG HG3 . 15016 1 295 . 1 1 26 26 ARG HD2 H 1 3.199 0.020 . . . . . . 26 ARG HD2 . 15016 1 296 . 1 1 26 26 ARG HD3 H 1 2.936 0.020 . . . . . . 26 ARG HD3 . 15016 1 297 . 1 1 26 26 ARG C C 13 171.678 0.300 . . . . . . 26 ARG C . 15016 1 298 . 1 1 26 26 ARG CA C 13 53.060 0.300 . . . . . . 26 ARG CA . 15016 1 299 . 1 1 26 26 ARG CB C 13 35.215 0.300 . . . . . . 26 ARG CB . 15016 1 300 . 1 1 26 26 ARG CG C 13 27.887 0.300 . . . . . . 26 ARG CG . 15016 1 301 . 1 1 26 26 ARG CD C 13 42.899 0.300 . . . . . . 26 ARG CD . 15016 1 302 . 1 1 26 26 ARG N N 15 126.943 0.300 . . . . . . 26 ARG N . 15016 1 303 . 1 1 27 27 TYR H H 1 8.056 0.020 . . . . . . 27 TYR H . 15016 1 304 . 1 1 27 27 TYR HA H 1 5.469 0.020 . . . . . . 27 TYR HA . 15016 1 305 . 1 1 27 27 TYR HB2 H 1 2.618 0.020 . . . . . . 27 TYR HB2 . 15016 1 306 . 1 1 27 27 TYR HB3 H 1 2.752 0.020 . . . . . . 27 TYR HB3 . 15016 1 307 . 1 1 27 27 TYR HD1 H 1 6.807 0.020 . . . . . . 27 TYR HD1 . 15016 1 308 . 1 1 27 27 TYR HE1 H 1 6.670 0.020 . . . . . . 27 TYR HE1 . 15016 1 309 . 1 1 27 27 TYR C C 13 178.222 0.300 . . . . . . 27 TYR C . 15016 1 310 . 1 1 27 27 TYR CA C 13 56.344 0.300 . . . . . . 27 TYR CA . 15016 1 311 . 1 1 27 27 TYR CB C 13 42.195 0.300 . . . . . . 27 TYR CB . 15016 1 312 . 1 1 27 27 TYR CD1 C 13 132.860 0.300 . . . . . . 27 TYR CD1 . 15016 1 313 . 1 1 27 27 TYR CD2 C 13 132.860 0.300 . . . . . . 27 TYR CD2 . 15016 1 314 . 1 1 27 27 TYR CE1 C 13 117.540 0.300 . . . . . . 27 TYR CE1 . 15016 1 315 . 1 1 27 27 TYR CE2 C 13 117.540 0.300 . . . . . . 27 TYR CE2 . 15016 1 316 . 1 1 27 27 TYR N N 15 114.289 0.300 . . . . . . 27 TYR N . 15016 1 317 . 1 1 28 28 THR H H 1 9.564 0.020 . . . . . . 28 THR H . 15016 1 318 . 1 1 28 28 THR HA H 1 4.635 0.020 . . . . . . 28 THR HA . 15016 1 319 . 1 1 28 28 THR HB H 1 4.970 0.020 . . . . . . 28 THR HB . 15016 1 320 . 1 1 28 28 THR HG21 H 1 1.514 0.020 . . . . . . 28 THR HG2 . 15016 1 321 . 1 1 28 28 THR HG22 H 1 1.514 0.020 . . . . . . 28 THR HG2 . 15016 1 322 . 1 1 28 28 THR HG23 H 1 1.514 0.020 . . . . . . 28 THR HG2 . 15016 1 323 . 1 1 28 28 THR C C 13 176.916 0.300 . . . . . . 28 THR C . 15016 1 324 . 1 1 28 28 THR CA C 13 60.804 0.300 . . . . . . 28 THR CA . 15016 1 325 . 1 1 28 28 THR CB C 13 71.807 0.300 . . . . . . 28 THR CB . 15016 1 326 . 1 1 28 28 THR CG2 C 13 22.299 0.300 . . . . . . 28 THR CG2 . 15016 1 327 . 1 1 28 28 THR N N 15 113.529 0.300 . . . . . . 28 THR N . 15016 1 328 . 1 1 29 29 ALA H H 1 9.315 0.020 . . . . . . 29 ALA H . 15016 1 329 . 1 1 29 29 ALA HA H 1 4.208 0.020 . . . . . . 29 ALA HA . 15016 1 330 . 1 1 29 29 ALA HB1 H 1 1.522 0.020 . . . . . . 29 ALA HB . 15016 1 331 . 1 1 29 29 ALA HB2 H 1 1.522 0.020 . . . . . . 29 ALA HB . 15016 1 332 . 1 1 29 29 ALA HB3 H 1 1.522 0.020 . . . . . . 29 ALA HB . 15016 1 333 . 1 1 29 29 ALA C C 13 178.389 0.300 . . . . . . 29 ALA C . 15016 1 334 . 1 1 29 29 ALA CA C 13 54.961 0.300 . . . . . . 29 ALA CA . 15016 1 335 . 1 1 29 29 ALA CB C 13 17.724 0.300 . . . . . . 29 ALA CB . 15016 1 336 . 1 1 29 29 ALA N N 15 125.088 0.300 . . . . . . 29 ALA N . 15016 1 337 . 1 1 30 30 ALA H H 1 7.650 0.020 . . . . . . 30 ALA H . 15016 1 338 . 1 1 30 30 ALA HA H 1 4.459 0.020 . . . . . . 30 ALA HA . 15016 1 339 . 1 1 30 30 ALA HB1 H 1 1.434 0.020 . . . . . . 30 ALA HB . 15016 1 340 . 1 1 30 30 ALA HB2 H 1 1.434 0.020 . . . . . . 30 ALA HB . 15016 1 341 . 1 1 30 30 ALA HB3 H 1 1.434 0.020 . . . . . . 30 ALA HB . 15016 1 342 . 1 1 30 30 ALA C C 13 177.666 0.300 . . . . . . 30 ALA C . 15016 1 343 . 1 1 30 30 ALA CA C 13 51.746 0.300 . . . . . . 30 ALA CA . 15016 1 344 . 1 1 30 30 ALA CB C 13 18.579 0.300 . . . . . . 30 ALA CB . 15016 1 345 . 1 1 30 30 ALA N N 15 117.317 0.300 . . . . . . 30 ALA N . 15016 1 346 . 1 1 31 31 GLY H H 1 8.276 0.020 . . . . . . 31 GLY H . 15016 1 347 . 1 1 31 31 GLY HA2 H 1 3.681 0.020 . . . . . . 31 GLY HA2 . 15016 1 348 . 1 1 31 31 GLY HA3 H 1 4.242 0.020 . . . . . . 31 GLY HA3 . 15016 1 349 . 1 1 31 31 GLY C C 13 174.440 0.300 . . . . . . 31 GLY C . 15016 1 350 . 1 1 31 31 GLY CA C 13 45.454 0.300 . . . . . . 31 GLY CA . 15016 1 351 . 1 1 31 31 GLY N N 15 107.844 0.300 . . . . . . 31 GLY N . 15016 1 352 . 1 1 32 32 GLU H H 1 7.778 0.020 . . . . . . 32 GLU H . 15016 1 353 . 1 1 32 32 GLU HA H 1 4.538 0.020 . . . . . . 32 GLU HA . 15016 1 354 . 1 1 32 32 GLU HB2 H 1 2.204 0.020 . . . . . . 32 GLU HB2 . 15016 1 355 . 1 1 32 32 GLU HG2 H 1 2.125 0.020 . . . . . . 32 GLU HG2 . 15016 1 356 . 1 1 32 32 GLU C C 13 175.979 0.300 . . . . . . 32 GLU C . 15016 1 357 . 1 1 32 32 GLU CA C 13 55.597 0.300 . . . . . . 32 GLU CA . 15016 1 358 . 1 1 32 32 GLU CB C 13 30.228 0.300 . . . . . . 32 GLU CB . 15016 1 359 . 1 1 32 32 GLU CG C 13 36.065 0.300 . . . . . . 32 GLU CG . 15016 1 360 . 1 1 32 32 GLU N N 15 120.074 0.300 . . . . . . 32 GLU N . 15016 1 361 . 1 1 33 33 ARG H H 1 8.866 0.020 . . . . . . 33 ARG H . 15016 1 362 . 1 1 33 33 ARG HA H 1 4.130 0.020 . . . . . . 33 ARG HA . 15016 1 363 . 1 1 33 33 ARG HB2 H 1 1.620 0.020 . . . . . . 33 ARG HB2 . 15016 1 364 . 1 1 33 33 ARG HB3 H 1 1.760 0.020 . . . . . . 33 ARG HB3 . 15016 1 365 . 1 1 33 33 ARG HG2 H 1 1.621 0.020 . . . . . . 33 ARG HG2 . 15016 1 366 . 1 1 33 33 ARG HD2 H 1 3.179 0.020 . . . . . . 33 ARG HD2 . 15016 1 367 . 1 1 33 33 ARG C C 13 175.444 0.300 . . . . . . 33 ARG C . 15016 1 368 . 1 1 33 33 ARG CA C 13 56.344 0.300 . . . . . . 33 ARG CA . 15016 1 369 . 1 1 33 33 ARG CB C 13 31.200 0.300 . . . . . . 33 ARG CB . 15016 1 370 . 1 1 33 33 ARG CG C 13 26.422 0.300 . . . . . . 33 ARG CG . 15016 1 371 . 1 1 33 33 ARG CD C 13 42.888 0.300 . . . . . . 33 ARG CD . 15016 1 372 . 1 1 33 33 ARG N N 15 127.005 0.300 . . . . . . 33 ARG N . 15016 1 373 . 1 1 34 34 PHE H H 1 8.987 0.020 . . . . . . 34 PHE H . 15016 1 374 . 1 1 34 34 PHE HA H 1 4.761 0.020 . . . . . . 34 PHE HA . 15016 1 375 . 1 1 34 34 PHE HB2 H 1 2.528 0.020 . . . . . . 34 PHE HB2 . 15016 1 376 . 1 1 34 34 PHE HB3 H 1 2.936 0.020 . . . . . . 34 PHE HB3 . 15016 1 377 . 1 1 34 34 PHE HD1 H 1 6.940 0.020 . . . . . . 34 PHE HD1 . 15016 1 378 . 1 1 34 34 PHE HE1 H 1 6.979 0.020 . . . . . . 34 PHE HE1 . 15016 1 379 . 1 1 34 34 PHE HZ H 1 6.979 0.020 . . . . . . 34 PHE HZ . 15016 1 380 . 1 1 34 34 PHE C C 13 169.687 0.300 . . . . . . 34 PHE C . 15016 1 381 . 1 1 34 34 PHE CA C 13 55.964 0.300 . . . . . . 34 PHE CA . 15016 1 382 . 1 1 34 34 PHE CB C 13 40.968 0.300 . . . . . . 34 PHE CB . 15016 1 383 . 1 1 34 34 PHE CD1 C 13 132.830 0.300 . . . . . . 34 PHE CD1 . 15016 1 384 . 1 1 34 34 PHE CD2 C 13 132.825 0.300 . . . . . . 34 PHE CD2 . 15016 1 385 . 1 1 34 34 PHE CE1 C 13 131.360 0.300 . . . . . . 34 PHE CE1 . 15016 1 386 . 1 1 34 34 PHE CE2 C 13 131.360 0.300 . . . . . . 34 PHE CE2 . 15016 1 387 . 1 1 34 34 PHE CZ C 13 129.034 0.300 . . . . . . 34 PHE CZ . 15016 1 388 . 1 1 34 34 PHE N N 15 122.393 0.300 . . . . . . 34 PHE N . 15016 1 389 . 1 1 35 35 PHE H H 1 9.160 0.020 . . . . . . 35 PHE H . 15016 1 390 . 1 1 35 35 PHE HA H 1 5.221 0.020 . . . . . . 35 PHE HA . 15016 1 391 . 1 1 35 35 PHE HB2 H 1 3.319 0.020 . . . . . . 35 PHE HB2 . 15016 1 392 . 1 1 35 35 PHE HD1 H 1 7.048 0.020 . . . . . . 35 PHE HD1 . 15016 1 393 . 1 1 35 35 PHE HE1 H 1 7.113 0.020 . . . . . . 35 PHE HE1 . 15016 1 394 . 1 1 35 35 PHE HZ H 1 7.154 0.020 . . . . . . 35 PHE HZ . 15016 1 395 . 1 1 35 35 PHE C C 13 174.423 0.300 . . . . . . 35 PHE C . 15016 1 396 . 1 1 35 35 PHE CA C 13 56.794 0.300 . . . . . . 35 PHE CA . 15016 1 397 . 1 1 35 35 PHE CB C 13 41.828 0.300 . . . . . . 35 PHE CB . 15016 1 398 . 1 1 35 35 PHE CD1 C 13 132.414 0.300 . . . . . . 35 PHE CD1 . 15016 1 399 . 1 1 35 35 PHE CD2 C 13 132.421 0.300 . . . . . . 35 PHE CD2 . 15016 1 400 . 1 1 35 35 PHE CE1 C 13 128.296 0.300 . . . . . . 35 PHE CE1 . 15016 1 401 . 1 1 35 35 PHE CE2 C 13 128.296 0.300 . . . . . . 35 PHE CE2 . 15016 1 402 . 1 1 35 35 PHE CZ C 13 130.642 0.300 . . . . . . 35 PHE CZ . 15016 1 403 . 1 1 35 35 PHE N N 15 115.715 0.300 . . . . . . 35 PHE N . 15016 1 404 . 1 1 36 36 VAL H H 1 9.300 0.020 . . . . . . 36 VAL H . 15016 1 405 . 1 1 36 36 VAL HA H 1 4.171 0.020 . . . . . . 36 VAL HA . 15016 1 406 . 1 1 36 36 VAL HB H 1 1.752 0.020 . . . . . . 36 VAL HB . 15016 1 407 . 1 1 36 36 VAL HG11 H 1 0.307 0.020 . . . . . . 36 VAL HG1 . 15016 1 408 . 1 1 36 36 VAL HG12 H 1 0.307 0.020 . . . . . . 36 VAL HG1 . 15016 1 409 . 1 1 36 36 VAL HG13 H 1 0.307 0.020 . . . . . . 36 VAL HG1 . 15016 1 410 . 1 1 36 36 VAL HG21 H 1 0.645 0.020 . . . . . . 36 VAL HG2 . 15016 1 411 . 1 1 36 36 VAL HG22 H 1 0.645 0.020 . . . . . . 36 VAL HG2 . 15016 1 412 . 1 1 36 36 VAL HG23 H 1 0.645 0.020 . . . . . . 36 VAL HG2 . 15016 1 413 . 1 1 36 36 VAL C C 13 173.034 0.300 . . . . . . 36 VAL C . 15016 1 414 . 1 1 36 36 VAL CA C 13 61.219 0.300 . . . . . . 36 VAL CA . 15016 1 415 . 1 1 36 36 VAL CB C 13 33.987 0.300 . . . . . . 36 VAL CB . 15016 1 416 . 1 1 36 36 VAL CG1 C 13 20.594 0.300 . . . . . . 36 VAL CG1 . 15016 1 417 . 1 1 36 36 VAL CG2 C 13 21.528 0.300 . . . . . . 36 VAL CG2 . 15016 1 418 . 1 1 36 36 VAL N N 15 122.603 0.300 . . . . . . 36 VAL N . 15016 1 419 . 1 1 37 37 ASP H H 1 8.428 0.020 . . . . . . 37 ASP H . 15016 1 420 . 1 1 37 37 ASP HA H 1 3.746 0.020 . . . . . . 37 ASP HA . 15016 1 421 . 1 1 37 37 ASP HB2 H 1 1.910 0.020 . . . . . . 37 ASP HB2 . 15016 1 422 . 1 1 37 37 ASP HB3 H 1 0.019 0.020 . . . . . . 37 ASP HB3 . 15016 1 423 . 1 1 37 37 ASP C C 13 177.602 0.300 . . . . . . 37 ASP C . 15016 1 424 . 1 1 37 37 ASP CA C 13 51.177 0.300 . . . . . . 37 ASP CA . 15016 1 425 . 1 1 37 37 ASP CB C 13 39.280 0.300 . . . . . . 37 ASP CB . 15016 1 426 . 1 1 37 37 ASP N N 15 124.308 0.300 . . . . . . 37 ASP N . 15016 1 427 . 1 1 38 38 HIS H H 1 8.858 0.020 . . . . . . 38 HIS H . 15016 1 428 . 1 1 38 38 HIS HA H 1 4.259 0.020 . . . . . . 38 HIS HA . 15016 1 429 . 1 1 38 38 HIS HB2 H 1 3.090 0.020 . . . . . . 38 HIS HB2 . 15016 1 430 . 1 1 38 38 HIS HB3 H 1 3.295 0.020 . . . . . . 38 HIS HB3 . 15016 1 431 . 1 1 38 38 HIS HD2 H 1 6.899 0.020 . . . . . . 38 HIS HD2 . 15016 1 432 . 1 1 38 38 HIS HE1 H 1 7.540 0.020 . . . . . . 38 HIS HE1 . 15016 1 433 . 1 1 38 38 HIS C C 13 176.979 0.300 . . . . . . 38 HIS C . 15016 1 434 . 1 1 38 38 HIS CA C 13 58.689 0.300 . . . . . . 38 HIS CA . 15016 1 435 . 1 1 38 38 HIS CB C 13 29.921 0.300 . . . . . . 38 HIS CB . 15016 1 436 . 1 1 38 38 HIS CD2 C 13 119.080 0.300 . . . . . . 38 HIS CD2 . 15016 1 437 . 1 1 38 38 HIS CE1 C 13 137.870 0.300 . . . . . . 38 HIS CE1 . 15016 1 438 . 1 1 38 38 HIS N N 15 122.468 0.300 . . . . . . 38 HIS N . 15016 1 439 . 1 1 39 39 ASN H H 1 8.371 0.020 . . . . . . 39 ASN H . 15016 1 440 . 1 1 39 39 ASN HA H 1 4.345 0.020 . . . . . . 39 ASN HA . 15016 1 441 . 1 1 39 39 ASN HB2 H 1 2.661 0.020 . . . . . . 39 ASN HB2 . 15016 1 442 . 1 1 39 39 ASN HB3 H 1 3.304 0.020 . . . . . . 39 ASN HB3 . 15016 1 443 . 1 1 39 39 ASN HD21 H 1 7.888 0.020 . . . . . . 39 ASN HD21 . 15016 1 444 . 1 1 39 39 ASN HD22 H 1 7.964 0.020 . . . . . . 39 ASN HD22 . 15016 1 445 . 1 1 39 39 ASN C C 13 177.017 0.300 . . . . . . 39 ASN C . 15016 1 446 . 1 1 39 39 ASN CA C 13 56.102 0.300 . . . . . . 39 ASN CA . 15016 1 447 . 1 1 39 39 ASN CB C 13 38.436 0.300 . . . . . . 39 ASN CB . 15016 1 448 . 1 1 39 39 ASN N N 15 115.105 0.300 . . . . . . 39 ASN N . 15016 1 449 . 1 1 39 39 ASN ND2 N 15 118.562 0.300 . . . . . . 39 ASN ND2 . 15016 1 450 . 1 1 40 40 THR H H 1 6.474 0.020 . . . . . . 40 THR H . 15016 1 451 . 1 1 40 40 THR HA H 1 4.215 0.020 . . . . . . 40 THR HA . 15016 1 452 . 1 1 40 40 THR HB H 1 4.136 0.020 . . . . . . 40 THR HB . 15016 1 453 . 1 1 40 40 THR HG21 H 1 1.065 0.020 . . . . . . 40 THR HG2 . 15016 1 454 . 1 1 40 40 THR HG22 H 1 1.065 0.020 . . . . . . 40 THR HG2 . 15016 1 455 . 1 1 40 40 THR HG23 H 1 1.065 0.020 . . . . . . 40 THR HG2 . 15016 1 456 . 1 1 40 40 THR C C 13 173.636 0.300 . . . . . . 40 THR C . 15016 1 457 . 1 1 40 40 THR CA C 13 60.804 0.300 . . . . . . 40 THR CA . 15016 1 458 . 1 1 40 40 THR CB C 13 69.848 0.300 . . . . . . 40 THR CB . 15016 1 459 . 1 1 40 40 THR CG2 C 13 21.192 0.300 . . . . . . 40 THR CG2 . 15016 1 460 . 1 1 40 40 THR N N 15 103.262 0.300 . . . . . . 40 THR N . 15016 1 461 . 1 1 41 41 ARG H H 1 7.310 0.020 . . . . . . 41 ARG H . 15016 1 462 . 1 1 41 41 ARG HA H 1 4.353 0.020 . . . . . . 41 ARG HA . 15016 1 463 . 1 1 41 41 ARG HB2 H 1 2.078 0.020 . . . . . . 41 ARG HB2 . 15016 1 464 . 1 1 41 41 ARG HB3 H 1 1.808 0.020 . . . . . . 41 ARG HB3 . 15016 1 465 . 1 1 41 41 ARG HG2 H 1 1.735 0.020 . . . . . . 41 ARG HG2 . 15016 1 466 . 1 1 41 41 ARG HG3 H 1 1.632 0.020 . . . . . . 41 ARG HG3 . 15016 1 467 . 1 1 41 41 ARG HD2 H 1 3.180 0.020 . . . . . . 41 ARG HD2 . 15016 1 468 . 1 1 41 41 ARG C C 13 173.737 0.300 . . . . . . 41 ARG C . 15016 1 469 . 1 1 41 41 ARG CA C 13 56.586 0.300 . . . . . . 41 ARG CA . 15016 1 470 . 1 1 41 41 ARG CB C 13 30.601 0.300 . . . . . . 41 ARG CB . 15016 1 471 . 1 1 41 41 ARG CG C 13 27.125 0.300 . . . . . . 41 ARG CG . 15016 1 472 . 1 1 41 41 ARG CD C 13 43.345 0.300 . . . . . . 41 ARG CD . 15016 1 473 . 1 1 41 41 ARG N N 15 118.319 0.300 . . . . . . 41 ARG N . 15016 1 474 . 1 1 42 42 ARG H H 1 7.283 0.020 . . . . . . 42 ARG H . 15016 1 475 . 1 1 42 42 ARG HA H 1 4.880 0.020 . . . . . . 42 ARG HA . 15016 1 476 . 1 1 42 42 ARG HB2 H 1 1.660 0.020 . . . . . . 42 ARG HB2 . 15016 1 477 . 1 1 42 42 ARG HB3 H 1 1.520 0.020 . . . . . . 42 ARG HB3 . 15016 1 478 . 1 1 42 42 ARG HG2 H 1 1.456 0.020 . . . . . . 42 ARG HG2 . 15016 1 479 . 1 1 42 42 ARG HD2 H 1 3.154 0.020 . . . . . . 42 ARG HD2 . 15016 1 480 . 1 1 42 42 ARG C C 13 174.691 0.300 . . . . . . 42 ARG C . 15016 1 481 . 1 1 42 42 ARG CA C 13 54.547 0.300 . . . . . . 42 ARG CA . 15016 1 482 . 1 1 42 42 ARG CB C 13 34.970 0.300 . . . . . . 42 ARG CB . 15016 1 483 . 1 1 42 42 ARG CG C 13 26.820 0.300 . . . . . . 42 ARG CG . 15016 1 484 . 1 1 42 42 ARG CD C 13 42.805 0.300 . . . . . . 42 ARG CD . 15016 1 485 . 1 1 42 42 ARG N N 15 116.680 0.300 . . . . . . 42 ARG N . 15016 1 486 . 1 1 43 43 THR H H 1 8.081 0.020 . . . . . . 43 THR H . 15016 1 487 . 1 1 43 43 THR HA H 1 5.464 0.020 . . . . . . 43 THR HA . 15016 1 488 . 1 1 43 43 THR HB H 1 4.142 0.020 . . . . . . 43 THR HB . 15016 1 489 . 1 1 43 43 THR HG21 H 1 1.246 0.020 . . . . . . 43 THR HG2 . 15016 1 490 . 1 1 43 43 THR HG22 H 1 1.246 0.020 . . . . . . 43 THR HG2 . 15016 1 491 . 1 1 43 43 THR HG23 H 1 1.246 0.020 . . . . . . 43 THR HG2 . 15016 1 492 . 1 1 43 43 THR C C 13 173.904 0.300 . . . . . . 43 THR C . 15016 1 493 . 1 1 43 43 THR CA C 13 58.764 0.300 . . . . . . 43 THR CA . 15016 1 494 . 1 1 43 43 THR CB C 13 71.500 0.300 . . . . . . 43 THR CB . 15016 1 495 . 1 1 43 43 THR CG2 C 13 23.099 0.300 . . . . . . 43 THR CG2 . 15016 1 496 . 1 1 43 43 THR N N 15 109.823 0.300 . . . . . . 43 THR N . 15016 1 497 . 1 1 44 44 THR H H 1 9.200 0.020 . . . . . . 44 THR H . 15016 1 498 . 1 1 44 44 THR HA H 1 4.723 0.020 . . . . . . 44 THR HA . 15016 1 499 . 1 1 44 44 THR HB H 1 4.475 0.020 . . . . . . 44 THR HB . 15016 1 500 . 1 1 44 44 THR HG21 H 1 1.569 0.020 . . . . . . 44 THR HG2 . 15016 1 501 . 1 1 44 44 THR HG22 H 1 1.569 0.020 . . . . . . 44 THR HG2 . 15016 1 502 . 1 1 44 44 THR HG23 H 1 1.569 0.020 . . . . . . 44 THR HG2 . 15016 1 503 . 1 1 44 44 THR C C 13 172.448 0.300 . . . . . . 44 THR C . 15016 1 504 . 1 1 44 44 THR CA C 13 60.043 0.300 . . . . . . 44 THR CA . 15016 1 505 . 1 1 44 44 THR CB C 13 68.891 0.300 . . . . . . 44 THR CB . 15016 1 506 . 1 1 44 44 THR CG2 C 13 19.077 0.300 . . . . . . 44 THR CG2 . 15016 1 507 . 1 1 44 44 THR N N 15 114.236 0.300 . . . . . . 44 THR N . 15016 1 508 . 1 1 45 45 PHE H H 1 9.362 0.020 . . . . . . 45 PHE H . 15016 1 509 . 1 1 45 45 PHE HA H 1 5.100 0.020 . . . . . . 45 PHE HA . 15016 1 510 . 1 1 45 45 PHE HB2 H 1 3.020 0.020 . . . . . . 45 PHE HB2 . 15016 1 511 . 1 1 45 45 PHE HB3 H 1 3.622 0.020 . . . . . . 45 PHE HB3 . 15016 1 512 . 1 1 45 45 PHE HD1 H 1 7.688 0.020 . . . . . . 45 PHE HD1 . 15016 1 513 . 1 1 45 45 PHE HE1 H 1 6.970 0.020 . . . . . . 45 PHE HE1 . 15016 1 514 . 1 1 45 45 PHE HZ H 1 6.972 0.020 . . . . . . 45 PHE HZ . 15016 1 515 . 1 1 45 45 PHE C C 13 175.962 0.300 . . . . . . 45 PHE C . 15016 1 516 . 1 1 45 45 PHE CA C 13 60.285 0.300 . . . . . . 45 PHE CA . 15016 1 517 . 1 1 45 45 PHE CB C 13 39.396 0.300 . . . . . . 45 PHE CB . 15016 1 518 . 1 1 45 45 PHE CD1 C 13 131.610 0.300 . . . . . . 45 PHE CD1 . 15016 1 519 . 1 1 45 45 PHE CD2 C 13 132.566 0.300 . . . . . . 45 PHE CD2 . 15016 1 520 . 1 1 45 45 PHE CE1 C 13 132.000 0.300 . . . . . . 45 PHE CE1 . 15016 1 521 . 1 1 45 45 PHE CE2 C 13 131.240 0.300 . . . . . . 45 PHE CE2 . 15016 1 522 . 1 1 45 45 PHE CZ C 13 128.491 0.300 . . . . . . 45 PHE CZ . 15016 1 523 . 1 1 45 45 PHE N N 15 125.313 0.300 . . . . . . 45 PHE N . 15016 1 524 . 1 1 46 46 GLU H H 1 8.984 0.020 . . . . . . 46 GLU H . 15016 1 525 . 1 1 46 46 GLU HA H 1 4.202 0.020 . . . . . . 46 GLU HA . 15016 1 526 . 1 1 46 46 GLU HB2 H 1 1.944 0.020 . . . . . . 46 GLU HB2 . 15016 1 527 . 1 1 46 46 GLU HG2 H 1 2.208 0.020 . . . . . . 46 GLU HG2 . 15016 1 528 . 1 1 46 46 GLU HG3 H 1 2.089 0.020 . . . . . . 46 GLU HG3 . 15016 1 529 . 1 1 46 46 GLU C C 13 174.071 0.300 . . . . . . 46 GLU C . 15016 1 530 . 1 1 46 46 GLU CA C 13 56.379 0.300 . . . . . . 46 GLU CA . 15016 1 531 . 1 1 46 46 GLU CB C 13 29.921 0.300 . . . . . . 46 GLU CB . 15016 1 532 . 1 1 46 46 GLU CG C 13 35.803 0.300 . . . . . . 46 GLU CG . 15016 1 533 . 1 1 46 46 GLU N N 15 123.307 0.300 . . . . . . 46 GLU N . 15016 1 534 . 1 1 47 47 ASP H H 1 8.136 0.020 . . . . . . 47 ASP H . 15016 1 535 . 1 1 47 47 ASP HA H 1 4.202 0.020 . . . . . . 47 ASP HA . 15016 1 536 . 1 1 47 47 ASP HB2 H 1 2.643 0.020 . . . . . . 47 ASP HB2 . 15016 1 537 . 1 1 47 47 ASP HB3 H 1 2.317 0.020 . . . . . . 47 ASP HB3 . 15016 1 538 . 1 1 47 47 ASP C C 13 175.360 0.300 . . . . . . 47 ASP C . 15016 1 539 . 1 1 47 47 ASP CA C 13 50.329 0.300 . . . . . . 47 ASP CA . 15016 1 540 . 1 1 47 47 ASP CB C 13 41.889 0.300 . . . . . . 47 ASP CB . 15016 1 541 . 1 1 47 47 ASP N N 15 128.461 0.300 . . . . . . 47 ASP N . 15016 1 542 . 1 1 48 48 PRO HA H 1 4.290 0.020 . . . . . . 48 PRO HA . 15016 1 543 . 1 1 48 48 PRO HB3 H 1 1.814 0.020 . . . . . . 48 PRO HB3 . 15016 1 544 . 1 1 48 48 PRO HG2 H 1 1.985 0.020 . . . . . . 48 PRO HG2 . 15016 1 545 . 1 1 48 48 PRO HD2 H 1 3.727 0.020 . . . . . . 48 PRO HD2 . 15016 1 546 . 1 1 48 48 PRO HD3 H 1 3.807 0.020 . . . . . . 48 PRO HD3 . 15016 1 547 . 1 1 48 48 PRO C C 13 176.916 0.300 . . . . . . 48 PRO C . 15016 1 548 . 1 1 48 48 PRO CA C 13 63.450 0.300 . . . . . . 48 PRO CA . 15016 1 549 . 1 1 48 48 PRO CB C 13 31.690 0.300 . . . . . . 48 PRO CB . 15016 1 550 . 1 1 48 48 PRO CG C 13 27.221 0.300 . . . . . . 48 PRO CG . 15016 1 551 . 1 1 48 48 PRO CD C 13 50.390 0.300 . . . . . . 48 PRO CD . 15016 1 552 . 1 1 49 49 ARG H H 1 8.255 0.020 . . . . . . 49 ARG H . 15016 1 553 . 1 1 49 49 ARG HA H 1 4.255 0.020 . . . . . . 49 ARG HA . 15016 1 554 . 1 1 49 49 ARG HB2 H 1 1.740 0.020 . . . . . . 49 ARG HB2 . 15016 1 555 . 1 1 49 49 ARG HB3 H 1 1.840 0.020 . . . . . . 49 ARG HB3 . 15016 1 556 . 1 1 49 49 ARG HG2 H 1 1.614 0.020 . . . . . . 49 ARG HG2 . 15016 1 557 . 1 1 49 49 ARG HD2 H 1 3.179 0.020 . . . . . . 49 ARG HD2 . 15016 1 558 . 1 1 49 49 ARG C C 13 176.498 0.300 . . . . . . 49 ARG C . 15016 1 559 . 1 1 49 49 ARG CA C 13 56.068 0.300 . . . . . . 49 ARG CA . 15016 1 560 . 1 1 49 49 ARG CB C 13 30.382 0.300 . . . . . . 49 ARG CB . 15016 1 561 . 1 1 49 49 ARG CG C 13 26.820 0.300 . . . . . . 49 ARG CG . 15016 1 562 . 1 1 49 49 ARG CD C 13 43.100 0.300 . . . . . . 49 ARG CD . 15016 1 563 . 1 1 49 49 ARG N N 15 120.181 0.300 . . . . . . 49 ARG N . 15016 1 564 . 2 2 1 1 GLY HA2 H 1 3.995 0.020 . . . . . . 101 GLY HA2 . 15016 1 565 . 2 2 1 1 GLY CA C 13 43.390 0.300 . . . . . . 101 GLY CA . 15016 1 566 . 2 2 2 2 PRO HA H 1 4.467 0.020 . . . . . . 102 PRO HA . 15016 1 567 . 2 2 2 2 PRO HB2 H 1 2.300 0.020 . . . . . . 102 PRO HB2 . 15016 1 568 . 2 2 2 2 PRO HB3 H 1 1.931 0.020 . . . . . . 102 PRO HB3 . 15016 1 569 . 2 2 2 2 PRO HG2 H 1 2.002 0.020 . . . . . . 102 PRO HG2 . 15016 1 570 . 2 2 2 2 PRO HD2 H 1 3.574 0.020 . . . . . . 102 PRO HD21 . 15016 1 571 . 2 2 2 2 PRO C C 13 177.557 0.300 . . . . . . 102 PRO C . 15016 1 572 . 2 2 2 2 PRO CA C 13 63.110 0.300 . . . . . . 102 PRO CA . 15016 1 573 . 2 2 2 2 PRO CB C 13 32.150 0.300 . . . . . . 102 PRO CB . 15016 1 574 . 2 2 2 2 PRO CG C 13 26.886 0.300 . . . . . . 102 PRO CG . 15016 1 575 . 2 2 2 2 PRO CD C 13 49.433 0.300 . . . . . . 102 PRO CD . 15016 1 576 . 2 2 3 3 LEU H H 1 8.552 0.020 . . . . . . 103 LEU H . 15016 1 577 . 2 2 3 3 LEU HA H 1 4.338 0.020 . . . . . . 103 LEU HA . 15016 1 578 . 2 2 3 3 LEU HB2 H 1 1.602 0.020 . . . . . . 103 LEU HB2 . 15016 1 579 . 2 2 3 3 LEU HB3 H 1 1.681 0.020 . . . . . . 103 LEU HB3 . 15016 1 580 . 2 2 3 3 LEU HG H 1 1.638 0.020 . . . . . . 103 LEU HG . 15016 1 581 . 2 2 3 3 LEU HD11 H 1 0.892 0.020 . . . . . . 103 LEU HD1 . 15016 1 582 . 2 2 3 3 LEU HD12 H 1 0.892 0.020 . . . . . . 103 LEU HD1 . 15016 1 583 . 2 2 3 3 LEU HD13 H 1 0.892 0.020 . . . . . . 103 LEU HD1 . 15016 1 584 . 2 2 3 3 LEU HD21 H 1 0.945 0.020 . . . . . . 103 LEU HD2 . 15016 1 585 . 2 2 3 3 LEU HD22 H 1 0.945 0.020 . . . . . . 103 LEU HD2 . 15016 1 586 . 2 2 3 3 LEU HD23 H 1 0.945 0.020 . . . . . . 103 LEU HD2 . 15016 1 587 . 2 2 3 3 LEU C C 13 178.813 0.300 . . . . . . 103 LEU C . 15016 1 588 . 2 2 3 3 LEU CA C 13 55.419 0.300 . . . . . . 103 LEU CA . 15016 1 589 . 2 2 3 3 LEU CB C 13 42.206 0.300 . . . . . . 103 LEU CB . 15016 1 590 . 2 2 3 3 LEU CG C 13 26.747 0.300 . . . . . . 103 LEU CG . 15016 1 591 . 2 2 3 3 LEU CD1 C 13 23.482 0.300 . . . . . . 103 LEU CD1 . 15016 1 592 . 2 2 3 3 LEU CD2 C 13 24.550 0.300 . . . . . . 103 LEU CD2 . 15016 1 593 . 2 2 3 3 LEU N N 15 122.511 0.300 . . . . . . 103 LEU N . 15016 1 594 . 2 2 4 4 GLY H H 1 8.428 0.020 . . . . . . 104 GLY H . 15016 1 595 . 2 2 4 4 GLY HA2 H 1 3.954 0.020 . . . . . . 104 GLY HA2 . 15016 1 596 . 2 2 4 4 GLY C C 13 172.941 0.300 . . . . . . 104 GLY C . 15016 1 597 . 2 2 4 4 GLY CA C 13 45.000 0.300 . . . . . . 104 GLY CA . 15016 1 598 . 2 2 4 4 GLY N N 15 109.901 0.300 . . . . . . 104 GLY N . 15016 1 599 . 2 2 5 5 SER H H 1 8.219 0.020 . . . . . . 105 SER H . 15016 1 600 . 2 2 5 5 SER HA H 1 4.778 0.020 . . . . . . 105 SER HA . 15016 1 601 . 2 2 5 5 SER HB2 H 1 3.869 0.020 . . . . . . 105 SER HB2 . 15016 1 602 . 2 2 5 5 SER HB3 H 1 3.837 0.020 . . . . . . 105 SER HB3 . 15016 1 603 . 2 2 5 5 SER C C 13 171.585 0.300 . . . . . . 105 SER C . 15016 1 604 . 2 2 5 5 SER CA C 13 56.405 0.300 . . . . . . 105 SER CA . 15016 1 605 . 2 2 5 5 SER CB C 13 63.396 0.300 . . . . . . 105 SER CB . 15016 1 606 . 2 2 5 5 SER N N 15 116.901 0.300 . . . . . . 105 SER N . 15016 1 607 . 2 2 6 6 PRO HA H 1 4.466 0.020 . . . . . . 106 PRO HA . 15016 1 608 . 2 2 6 6 PRO HB2 H 1 2.295 0.020 . . . . . . 106 PRO HB2 . 15016 1 609 . 2 2 6 6 PRO HG2 H 1 2.020 0.020 . . . . . . 106 PRO HG2 . 15016 1 610 . 2 2 6 6 PRO HD2 H 1 3.715 0.020 . . . . . . 106 PRO HD2 . 15016 1 611 . 2 2 6 6 PRO HD3 H 1 3.812 0.020 . . . . . . 106 PRO HD3 . 15016 1 612 . 2 2 6 6 PRO C C 13 177.173 0.300 . . . . . . 106 PRO C . 15016 1 613 . 2 2 6 6 PRO CA C 13 63.182 0.300 . . . . . . 106 PRO CA . 15016 1 614 . 2 2 6 6 PRO CB C 13 32.193 0.300 . . . . . . 106 PRO CB . 15016 1 615 . 2 2 6 6 PRO CG C 13 27.156 0.300 . . . . . . 106 PRO CG . 15016 1 616 . 2 2 6 6 PRO CD C 13 50.767 0.300 . . . . . . 106 PRO CD . 15016 1 617 . 2 2 7 7 ASN H H 1 8.579 0.020 . . . . . . 107 ASN H . 15016 1 618 . 2 2 7 7 ASN HA H 1 4.762 0.020 . . . . . . 107 ASN HA . 15016 1 619 . 2 2 7 7 ASN HB2 H 1 2.782 0.020 . . . . . . 107 ASN HB2 . 15016 1 620 . 2 2 7 7 ASN HB3 H 1 2.873 0.020 . . . . . . 107 ASN HB3 . 15016 1 621 . 2 2 7 7 ASN HD21 H 1 6.960 0.020 . . . . . . 107 ASN HD21 . 15016 1 622 . 2 2 7 7 ASN HD22 H 1 7.634 0.020 . . . . . . 107 ASN HD22 . 15016 1 623 . 2 2 7 7 ASN C C 13 175.568 0.300 . . . . . . 107 ASN C . 15016 1 624 . 2 2 7 7 ASN CA C 13 53.280 0.300 . . . . . . 107 ASN CA . 15016 1 625 . 2 2 7 7 ASN CB C 13 38.447 0.300 . . . . . . 107 ASN CB . 15016 1 626 . 2 2 7 7 ASN N N 15 118.867 0.300 . . . . . . 107 ASN N . 15016 1 627 . 2 2 7 7 ASN ND2 N 15 113.000 0.300 . . . . . . 107 ASN ND2 . 15016 1 628 . 2 2 8 8 THR H H 1 8.173 0.020 . . . . . . 108 THR H . 15016 1 629 . 2 2 8 8 THR HA H 1 4.334 0.020 . . . . . . 108 THR HA . 15016 1 630 . 2 2 8 8 THR HB H 1 4.306 0.020 . . . . . . 108 THR HB . 15016 1 631 . 2 2 8 8 THR HG21 H 1 1.201 0.020 . . . . . . 108 THR HG2 . 15016 1 632 . 2 2 8 8 THR HG22 H 1 1.201 0.020 . . . . . . 108 THR HG2 . 15016 1 633 . 2 2 8 8 THR HG23 H 1 1.201 0.020 . . . . . . 108 THR HG2 . 15016 1 634 . 2 2 8 8 THR C C 13 174.872 0.300 . . . . . . 108 THR C . 15016 1 635 . 2 2 8 8 THR CA C 13 62.200 0.300 . . . . . . 108 THR CA . 15016 1 636 . 2 2 8 8 THR CB C 13 69.735 0.300 . . . . . . 108 THR CB . 15016 1 637 . 2 2 8 8 THR CG2 C 13 21.498 0.300 . . . . . . 108 THR CG2 . 15016 1 638 . 2 2 8 8 THR N N 15 114.072 0.300 . . . . . . 108 THR N . 15016 1 639 . 2 2 9 9 GLY H H 1 8.441 0.020 . . . . . . 109 GLY H . 15016 1 640 . 2 2 9 9 GLY HA2 H 1 3.963 0.020 . . . . . . 109 GLY HA2 . 15016 1 641 . 2 2 9 9 GLY C C 13 172.824 0.300 . . . . . . 109 GLY C . 15016 1 642 . 2 2 9 9 GLY CA C 13 45.173 0.300 . . . . . . 109 GLY CA . 15016 1 643 . 2 2 9 9 GLY N N 15 111.100 0.300 . . . . . . 109 GLY N . 15016 1 644 . 2 2 10 10 ALA H H 1 8.166 0.020 . . . . . . 110 ALA H . 15016 1 645 . 2 2 10 10 ALA HA H 1 4.319 0.020 . . . . . . 110 ALA HA . 15016 1 646 . 2 2 10 10 ALA HB1 H 1 1.399 0.020 . . . . . . 110 ALA HB . 15016 1 647 . 2 2 10 10 ALA HB2 H 1 1.399 0.020 . . . . . . 110 ALA HB . 15016 1 648 . 2 2 10 10 ALA HB3 H 1 1.399 0.020 . . . . . . 110 ALA HB . 15016 1 649 . 2 2 10 10 ALA C C 13 178.592 0.300 . . . . . . 110 ALA C . 15016 1 650 . 2 2 10 10 ALA CA C 13 52.279 0.300 . . . . . . 110 ALA CA . 15016 1 651 . 2 2 10 10 ALA CB C 13 19.326 0.300 . . . . . . 110 ALA CB . 15016 1 652 . 2 2 10 10 ALA N N 15 123.854 0.300 . . . . . . 110 ALA N . 15016 1 653 . 2 2 11 11 LYS H H 1 8.382 0.020 . . . . . . 111 LYS H . 15016 1 654 . 2 2 11 11 LYS HA H 1 4.334 0.020 . . . . . . 111 LYS HA . 15016 1 655 . 2 2 11 11 LYS HB2 H 1 1.838 0.020 . . . . . . 111 LYS HB2 . 15016 1 656 . 2 2 11 11 LYS HB3 H 1 1.751 0.020 . . . . . . 111 LYS HB3 . 15016 1 657 . 2 2 11 11 LYS HG2 H 1 1.465 0.020 . . . . . . 111 LYS HG2 . 15016 1 658 . 2 2 11 11 LYS HG3 H 1 1.390 0.020 . . . . . . 111 LYS HG3 . 15016 1 659 . 2 2 11 11 LYS HD2 H 1 1.602 0.020 . . . . . . 111 LYS HD2 . 15016 1 660 . 2 2 11 11 LYS HZ1 H 1 2.810 0.020 . . . . . . 111 LYS HZ . 15016 1 661 . 2 2 11 11 LYS HZ2 H 1 2.810 0.020 . . . . . . 111 LYS HZ . 15016 1 662 . 2 2 11 11 LYS HZ3 H 1 2.810 0.020 . . . . . . 111 LYS HZ . 15016 1 663 . 2 2 11 11 LYS C C 13 176.197 0.300 . . . . . . 111 LYS C . 15016 1 664 . 2 2 11 11 LYS CA C 13 56.454 0.300 . . . . . . 111 LYS CA . 15016 1 665 . 2 2 11 11 LYS CB C 13 33.077 0.300 . . . . . . 111 LYS CB . 15016 1 666 . 2 2 11 11 LYS CG C 13 24.869 0.300 . . . . . . 111 LYS CG . 15016 1 667 . 2 2 11 11 LYS CD C 13 29.049 0.300 . . . . . . 111 LYS CD . 15016 1 668 . 2 2 11 11 LYS CE C 13 41.612 0.300 . . . . . . 111 LYS CE . 15016 1 669 . 2 2 11 11 LYS N N 15 121.360 0.300 . . . . . . 111 LYS N . 15016 1 670 . 2 2 12 12 GLN H H 1 8.461 0.020 . . . . . . 112 GLN H . 15016 1 671 . 2 2 12 12 GLN HA H 1 4.864 0.020 . . . . . . 112 GLN HA . 15016 1 672 . 2 2 12 12 GLN HB2 H 1 1.798 0.020 . . . . . . 112 GLN HB2 . 15016 1 673 . 2 2 12 12 GLN HB3 H 1 2.112 0.020 . . . . . . 112 GLN HB3 . 15016 1 674 . 2 2 12 12 GLN HG2 H 1 2.394 0.020 . . . . . . 112 GLN HG2 . 15016 1 675 . 2 2 12 12 GLN HE21 H 1 6.900 0.020 . . . . . . 112 GLN HE21 . 15016 1 676 . 2 2 12 12 GLN HE22 H 1 7.482 0.020 . . . . . . 112 GLN HE22 . 15016 1 677 . 2 2 12 12 GLN C C 13 172.357 0.300 . . . . . . 112 GLN C . 15016 1 678 . 2 2 12 12 GLN CA C 13 52.969 0.300 . . . . . . 112 GLN CA . 15016 1 679 . 2 2 12 12 GLN CB C 13 29.620 0.300 . . . . . . 112 GLN CB . 15016 1 680 . 2 2 12 12 GLN CG C 13 33.237 0.300 . . . . . . 112 GLN CG . 15016 1 681 . 2 2 12 12 GLN N N 15 121.744 0.300 . . . . . . 112 GLN N . 15016 1 682 . 2 2 12 12 GLN NE2 N 15 112.700 0.300 . . . . . . 112 GLN NE2 . 15016 1 683 . 2 2 13 13 PRO HA H 1 4.064 0.020 . . . . . . 113 PRO HA . 15016 1 684 . 2 2 13 13 PRO HB2 H 1 0.965 0.020 . . . . . . 113 PRO HB2 . 15016 1 685 . 2 2 13 13 PRO HG2 H 1 1.351 0.020 . . . . . . 113 PRO HG2 . 15016 1 686 . 2 2 13 13 PRO HG3 H 1 0.576 0.020 . . . . . . 113 PRO HG3 . 15016 1 687 . 2 2 13 13 PRO HD2 H 1 3.338 0.020 . . . . . . 113 PRO HD21 . 15016 1 688 . 2 2 13 13 PRO CA C 13 60.910 0.300 . . . . . . 113 PRO CA . 15016 1 689 . 2 2 13 13 PRO CB C 13 28.521 0.300 . . . . . . 113 PRO CB . 15016 1 690 . 2 2 13 13 PRO CG C 13 25.608 0.300 . . . . . . 113 PRO CG . 15016 1 691 . 2 2 13 13 PRO CD C 13 49.596 0.300 . . . . . . 113 PRO CD . 15016 1 692 . 2 2 14 14 PRO HA H 1 4.140 0.020 . . . . . . 114 PRO HA . 15016 1 693 . 2 2 14 14 PRO HB2 H 1 2.179 0.020 . . . . . . 114 PRO HB2 . 15016 1 694 . 2 2 14 14 PRO HG2 H 1 1.515 0.020 . . . . . . 114 PRO HG2 . 15016 1 695 . 2 2 14 14 PRO HG3 H 1 1.680 0.020 . . . . . . 114 PRO HG3 . 15016 1 696 . 2 2 14 14 PRO HD2 H 1 2.983 0.020 . . . . . . 114 PRO HD21 . 15016 1 697 . 2 2 14 14 PRO C C 13 174.680 0.300 . . . . . . 114 PRO C . 15016 1 698 . 2 2 14 14 PRO CA C 13 62.730 0.300 . . . . . . 114 PRO CA . 15016 1 699 . 2 2 14 14 PRO CB C 13 31.679 0.300 . . . . . . 114 PRO CB . 15016 1 700 . 2 2 14 14 PRO CG C 13 27.592 0.300 . . . . . . 114 PRO CG . 15016 1 701 . 2 2 14 14 PRO CD C 13 48.706 0.300 . . . . . . 114 PRO CD . 15016 1 702 . 2 2 15 15 SER H H 1 8.788 0.020 . . . . . . 115 SER H . 15016 1 703 . 2 2 15 15 SER HA H 1 4.189 0.020 . . . . . . 115 SER HA . 15016 1 704 . 2 2 15 15 SER HB2 H 1 3.985 0.020 . . . . . . 115 SER HB2 . 15016 1 705 . 2 2 15 15 SER HB3 H 1 4.174 0.020 . . . . . . 115 SER HB3 . 15016 1 706 . 2 2 15 15 SER C C 13 174.513 0.300 . . . . . . 115 SER C . 15016 1 707 . 2 2 15 15 SER CA C 13 57.834 0.300 . . . . . . 115 SER CA . 15016 1 708 . 2 2 15 15 SER CB C 13 64.458 0.300 . . . . . . 115 SER CB . 15016 1 709 . 2 2 15 15 SER N N 15 118.675 0.300 . . . . . . 115 SER N . 15016 1 710 . 2 2 16 16 TYR H H 1 9.240 0.020 . . . . . . 116 TYR H . 15016 1 711 . 2 2 16 16 TYR HA H 1 3.586 0.020 . . . . . . 116 TYR HA . 15016 1 712 . 2 2 16 16 TYR HB2 H 1 2.748 0.020 . . . . . . 116 TYR HB2 . 15016 1 713 . 2 2 16 16 TYR HB3 H 1 2.598 0.020 . . . . . . 116 TYR HB3 . 15016 1 714 . 2 2 16 16 TYR HD1 H 1 6.605 0.020 . . . . . . 116 TYR HD1 . 15016 1 715 . 2 2 16 16 TYR HD2 H 1 6.615 0.020 . . . . . . 116 TYR HD2 . 15016 1 716 . 2 2 16 16 TYR HE1 H 1 6.362 0.020 . . . . . . 116 TYR HE1 . 15016 1 717 . 2 2 16 16 TYR HE2 H 1 6.372 0.020 . . . . . . 116 TYR HE2 . 15016 1 718 . 2 2 16 16 TYR C C 13 177.825 0.300 . . . . . . 116 TYR C . 15016 1 719 . 2 2 16 16 TYR CA C 13 63.492 0.300 . . . . . . 116 TYR CA . 15016 1 720 . 2 2 16 16 TYR CB C 13 39.119 0.300 . . . . . . 116 TYR CB . 15016 1 721 . 2 2 16 16 TYR CD1 C 13 132.747 0.300 . . . . . . 116 TYR CD1 . 15016 1 722 . 2 2 16 16 TYR CD2 C 13 132.707 0.300 . . . . . . 116 TYR CD2 . 15016 1 723 . 2 2 16 16 TYR CE1 C 13 118.173 0.300 . . . . . . 116 TYR CE1 . 15016 1 724 . 2 2 16 16 TYR CE2 C 13 118.173 0.300 . . . . . . 116 TYR CE2 . 15016 1 725 . 2 2 16 16 TYR N N 15 124.045 0.300 . . . . . . 116 TYR N . 15016 1 726 . 2 2 17 17 GLU H H 1 8.742 0.020 . . . . . . 117 GLU H . 15016 1 727 . 2 2 17 17 GLU HA H 1 3.835 0.020 . . . . . . 117 GLU HA . 15016 1 728 . 2 2 17 17 GLU HB2 H 1 1.977 0.020 . . . . . . 117 GLU HB2 . 15016 1 729 . 2 2 17 17 GLU HG2 H 1 2.340 0.020 . . . . . . 117 GLU HG2 . 15016 1 730 . 2 2 17 17 GLU HG3 H 1 2.446 0.020 . . . . . . 117 GLU HG3 . 15016 1 731 . 2 2 17 17 GLU C C 13 179.079 0.300 . . . . . . 117 GLU C . 15016 1 732 . 2 2 17 17 GLU CA C 13 59.588 0.300 . . . . . . 117 GLU CA . 15016 1 733 . 2 2 17 17 GLU CB C 13 28.778 0.300 . . . . . . 117 GLU CB . 15016 1 734 . 2 2 17 17 GLU CG C 13 37.194 0.300 . . . . . . 117 GLU CG . 15016 1 735 . 2 2 17 17 GLU N N 15 115.655 0.300 . . . . . . 117 GLU N . 15016 1 736 . 2 2 18 18 ASP H H 1 7.597 0.020 . . . . . . 118 ASP H . 15016 1 737 . 2 2 18 18 ASP HA H 1 4.463 0.020 . . . . . . 118 ASP HA . 15016 1 738 . 2 2 18 18 ASP HB2 H 1 2.646 0.020 . . . . . . 118 ASP HB2 . 15016 1 739 . 2 2 18 18 ASP HB3 H 1 2.802 0.020 . . . . . . 118 ASP HB3 . 15016 1 740 . 2 2 18 18 ASP C C 13 178.829 0.300 . . . . . . 118 ASP C . 15016 1 741 . 2 2 18 18 ASP CA C 13 56.212 0.300 . . . . . . 118 ASP CA . 15016 1 742 . 2 2 18 18 ASP CB C 13 40.518 0.300 . . . . . . 118 ASP CB . 15016 1 743 . 2 2 18 18 ASP N N 15 117.908 0.300 . . . . . . 118 ASP N . 15016 1 744 . 2 2 19 19 CYS H H 1 7.761 0.020 . . . . . . 119 CYS H . 15016 1 745 . 2 2 19 19 CYS HA H 1 4.370 0.020 . . . . . . 119 CYS HA . 15016 1 746 . 2 2 19 19 CYS HB2 H 1 2.897 0.020 . . . . . . 119 CYS HB2 . 15016 1 747 . 2 2 19 19 CYS HB3 H 1 2.551 0.020 . . . . . . 119 CYS HB3 . 15016 1 748 . 2 2 19 19 CYS C C 13 174.619 0.300 . . . . . . 119 CYS C . 15016 1 749 . 2 2 19 19 CYS CA C 13 60.666 0.300 . . . . . . 119 CYS CA . 15016 1 750 . 2 2 19 19 CYS CB C 13 27.380 0.300 . . . . . . 119 CYS CB . 15016 1 751 . 2 2 19 19 CYS N N 15 116.086 0.300 . . . . . . 119 CYS N . 15016 1 752 . 2 2 20 20 ILE H H 1 7.187 0.020 . . . . . . 120 ILE H . 15016 1 753 . 2 2 20 20 ILE HA H 1 4.277 0.020 . . . . . . 120 ILE HA . 15016 1 754 . 2 2 20 20 ILE HB H 1 1.892 0.020 . . . . . . 120 ILE HB . 15016 1 755 . 2 2 20 20 ILE HG12 H 1 1.038 0.020 . . . . . . 120 ILE QG1 . 15016 1 756 . 2 2 20 20 ILE HG13 H 1 1.038 0.020 . . . . . . 120 ILE QG1 . 15016 1 757 . 2 2 20 20 ILE HG21 H 1 0.617 0.020 . . . . . . 120 ILE QG2 . 15016 1 758 . 2 2 20 20 ILE HG22 H 1 0.617 0.020 . . . . . . 120 ILE QG2 . 15016 1 759 . 2 2 20 20 ILE HG23 H 1 0.617 0.020 . . . . . . 120 ILE QG2 . 15016 1 760 . 2 2 20 20 ILE HD11 H 1 0.738 0.020 . . . . . . 120 ILE HD1 . 15016 1 761 . 2 2 20 20 ILE HD12 H 1 0.738 0.020 . . . . . . 120 ILE HD1 . 15016 1 762 . 2 2 20 20 ILE HD13 H 1 0.738 0.020 . . . . . . 120 ILE HD1 . 15016 1 763 . 2 2 20 20 ILE CA C 13 60.666 0.300 . . . . . . 120 ILE CA . 15016 1 764 . 2 2 20 20 ILE CB C 13 37.712 0.300 . . . . . . 120 ILE CB . 15016 1 765 . 2 2 20 20 ILE CG1 C 13 25.728 0.300 . . . . . . 120 ILE CG1 . 15016 1 766 . 2 2 20 20 ILE CG2 C 13 17.223 0.300 . . . . . . 120 ILE CG2 . 15016 1 767 . 2 2 20 20 ILE CD1 C 13 12.794 0.300 . . . . . . 120 ILE CD1 . 15016 1 768 . 2 2 20 20 ILE N N 15 115.904 0.300 . . . . . . 120 ILE N . 15016 1 769 . 2 2 21 21 LYS H H 1 7.322 0.020 . . . . . . 121 LYS H . 15016 1 770 . 2 2 21 21 LYS HA H 1 4.072 0.020 . . . . . . 121 LYS HA . 15016 1 771 . 2 2 21 21 LYS HB2 H 1 1.763 0.020 . . . . . . 121 LYS HB2 . 15016 1 772 . 2 2 21 21 LYS HG2 H 1 1.412 0.020 . . . . . . 121 LYS HG2 . 15016 1 773 . 2 2 21 21 LYS HD2 H 1 1.657 0.020 . . . . . . 121 LYS HD2 . 15016 1 774 . 2 2 21 21 LYS HZ1 H 1 2.975 0.020 . . . . . . 121 LYS HZ . 15016 1 775 . 2 2 21 21 LYS HZ2 H 1 2.975 0.020 . . . . . . 121 LYS HZ . 15016 1 776 . 2 2 21 21 LYS HZ3 H 1 2.975 0.020 . . . . . . 121 LYS HZ . 15016 1 777 . 2 2 21 21 LYS CA C 13 57.972 0.300 . . . . . . 121 LYS CA . 15016 1 778 . 2 2 21 21 LYS CB C 13 33.321 0.300 . . . . . . 121 LYS CB . 15016 1 779 . 2 2 21 21 LYS CG C 13 24.487 0.300 . . . . . . 121 LYS CG . 15016 1 780 . 2 2 21 21 LYS CD C 13 29.141 0.300 . . . . . . 121 LYS CD . 15016 1 781 . 2 2 21 21 LYS CE C 13 42.106 0.300 . . . . . . 121 LYS CE . 15016 1 782 . 2 2 21 21 LYS N N 15 128.361 0.300 . . . . . . 121 LYS N . 15016 1 stop_ save_