data_15520 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15520 _Entry.Title ; SOLUTION STRUCTURE OF ENGRAILED HOMEODOMAIN L16A MUTANT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-12 _Entry.Accession_date 2007-10-12 _Entry.Last_release_date 2007-10-16 _Entry.Original_release_date 2007-10-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.109 _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 Tomasz Religa T. L. . 15520 2 Joseph Markson J. S. . 15520 3 Ugo Mayor U. . . 15520 4 Stefan Freund S. M.V. . 15520 5 Alan Fersht A. R. . 15520 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DENATURED STATE' . 15520 'ENGRAILED HOMEODOMAIN' . 15520 'FOLDING INTERMEDIATE' . 15520 MUTANT . 15520 'PROTEIN FOLDING' . 15520 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15520 coupling_constants 1 15520 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 163 15520 '15N chemical shifts' 58 15520 '1H chemical shifts' 454 15520 'coupling constants' 51 15520 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 . . 2007-10-16 2007-10-12 original author . 15520 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1ZTR . 15520 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15520 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16222301 _Citation.Full_citation . _Citation.Title 'Solution Structure of a Protein Denatured State and Folding Intermediate.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 437 _Citation.Journal_issue 7061 _Citation.Journal_ASTM NATUAS _Citation.Journal_ISSN 0028-0836 _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 1053 _Citation.Page_last 1056 _Citation.Year 2005 _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 Tomasz Religa T. L. . 15520 1 2 Joseph Markson J. S. . 15520 1 3 Ugo Mayor U. . . 15520 1 4 Stefan Freund S. M.V. . 15520 1 5 Alan Fersht A. R. . 15520 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DENATURED STATE' 15520 1 'ENGRAILED HOMEODOMAIN' 15520 1 'FOLDING INTERMEDIATE' 15520 1 MUTANT 15520 1 'PROTEIN FOLDING' 15520 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15520 _Assembly.ID 1 _Assembly.Name 'EnHD L16A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' 1 $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED A . yes native no no . . . 15520 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED _Entity.Sf_category entity _Entity.Sf_framecode SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED _Entity.Entry_ID 15520 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED _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 ; GDEKRPRTAFSSEQLARAKR EFNENRYLTERRRQQLSSEL GLNEAQIKIWFQNKRAKIKK S ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'ENGRAILED HOMEODOMAIN' _Entity.Mutation YES _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7337.3 _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 yes PDB 2P81 . . . . . . . . . . . . . . . . 15520 1 2 yes PDB 1ZTR . . . . . . . . . . . . . . . . 15520 1 3 yes PDB 1ENH . . . . . . . . . . . . . . . . 15520 1 4 no BMRB 15536 . EnHD . . . . . 98.36 61 98.33 98.33 7.70e-32 . . . . 15520 1 5 no PDB 1ENH . "Structural Studies Of The Engrailed Homeodomain" . . . . . 88.52 54 98.15 98.15 1.35e-27 . . . . 15520 1 6 no PDB 1HDD . "Crystal Structure Of An Engrailed Homeodomain-Dna Complex At 2.8 Angstroms Resolution: A Framework For Understanding Homeodomai" . . . . . 98.36 61 98.33 98.33 7.70e-32 . . . . 15520 1 7 no PDB 2JWT . "Solution Structure Of Engrailed Homeodomain Wt" . . . . . 98.36 61 98.33 98.33 7.70e-32 . . . . 15520 1 8 no PDB 2P81 . "Engrailed Homeodomain Helix-Turn-Helix Motif" . . . . . 72.13 44 100.00 100.00 1.39e-20 . . . . 15520 1 9 no PDB 3HDD . "Engrailed Homeodomain Dna Complex" . . . . . 96.72 60 98.31 98.31 9.74e-31 . . . . 15520 1 10 no DBJ BAN82729 . "Engrailed [Drosophila melanogaster]" . . . . . 98.36 547 98.33 98.33 8.35e-31 . . . . 15520 1 11 no DBJ BAN82730 . "engrailed [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.50e-31 . . . . 15520 1 12 no DBJ BAN82731 . "engrailed [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 13 no EMBL CAA28436 . "en-gene product [Drosophila virilis]" . . . . . 98.36 584 98.33 98.33 8.14e-31 . . . . 15520 1 14 no GB AAA65478 . "engrailed protein [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.81e-31 . . . . 15520 1 15 no GB AAF58639 . "engrailed, isoform A [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 16 no GB AAL39593 . "LD16125p [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 17 no GB AAM68711 . "engrailed, isoform B [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 18 no GB ACL84189 . "en-PA, partial [synthetic construct]" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 19 no REF NP_523700 . "engrailed, isoform A [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 20 no REF NP_725059 . "engrailed, isoform B [Drosophila melanogaster]" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 21 no REF XP_001958778 . "GF12393 [Drosophila ananassae]" . . . . . 98.36 562 98.33 98.33 7.45e-31 . . . . 15520 1 22 no REF XP_001976053 . "GG22644 [Drosophila erecta]" . . . . . 98.36 553 98.33 98.33 7.27e-31 . . . . 15520 1 23 no REF XP_002006437 . "GI21047 [Drosophila mojavensis]" . . . . . 98.36 596 98.33 98.33 9.39e-31 . . . . 15520 1 24 no SP P02836 . "RecName: Full=Segmentation polarity homeobox protein engrailed" . . . . . 98.36 552 98.33 98.33 7.58e-31 . . . . 15520 1 25 no SP P09145 . "RecName: Full=Segmentation polarity homeobox protein engrailed" . . . . . 98.36 584 98.33 98.33 8.14e-31 . . . . 15520 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 -1 GLY . 15520 1 2 0 ASP . 15520 1 3 1 GLU . 15520 1 4 2 LYS . 15520 1 5 3 ARG . 15520 1 6 4 PRO . 15520 1 7 5 ARG . 15520 1 8 6 THR . 15520 1 9 7 ALA . 15520 1 10 8 PHE . 15520 1 11 9 SER . 15520 1 12 10 SER . 15520 1 13 11 GLU . 15520 1 14 12 GLN . 15520 1 15 13 LEU . 15520 1 16 14 ALA . 15520 1 17 15 ARG . 15520 1 18 16 ALA . 15520 1 19 17 LYS . 15520 1 20 18 ARG . 15520 1 21 19 GLU . 15520 1 22 20 PHE . 15520 1 23 21 ASN . 15520 1 24 22 GLU . 15520 1 25 23 ASN . 15520 1 26 24 ARG . 15520 1 27 25 TYR . 15520 1 28 26 LEU . 15520 1 29 27 THR . 15520 1 30 28 GLU . 15520 1 31 29 ARG . 15520 1 32 30 ARG . 15520 1 33 31 ARG . 15520 1 34 32 GLN . 15520 1 35 33 GLN . 15520 1 36 34 LEU . 15520 1 37 35 SER . 15520 1 38 36 SER . 15520 1 39 37 GLU . 15520 1 40 38 LEU . 15520 1 41 39 GLY . 15520 1 42 40 LEU . 15520 1 43 41 ASN . 15520 1 44 42 GLU . 15520 1 45 43 ALA . 15520 1 46 44 GLN . 15520 1 47 45 ILE . 15520 1 48 46 LYS . 15520 1 49 47 ILE . 15520 1 50 48 TRP . 15520 1 51 49 PHE . 15520 1 52 50 GLN . 15520 1 53 51 ASN . 15520 1 54 52 LYS . 15520 1 55 53 ARG . 15520 1 56 54 ALA . 15520 1 57 55 LYS . 15520 1 58 56 ILE . 15520 1 59 57 LYS . 15520 1 60 58 LYS . 15520 1 61 59 SER . 15520 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 15520 1 . ASP 2 2 15520 1 . GLU 3 3 15520 1 . LYS 4 4 15520 1 . ARG 5 5 15520 1 . PRO 6 6 15520 1 . ARG 7 7 15520 1 . THR 8 8 15520 1 . ALA 9 9 15520 1 . PHE 10 10 15520 1 . SER 11 11 15520 1 . SER 12 12 15520 1 . GLU 13 13 15520 1 . GLN 14 14 15520 1 . LEU 15 15 15520 1 . ALA 16 16 15520 1 . ARG 17 17 15520 1 . ALA 18 18 15520 1 . LYS 19 19 15520 1 . ARG 20 20 15520 1 . GLU 21 21 15520 1 . PHE 22 22 15520 1 . ASN 23 23 15520 1 . GLU 24 24 15520 1 . ASN 25 25 15520 1 . ARG 26 26 15520 1 . TYR 27 27 15520 1 . LEU 28 28 15520 1 . THR 29 29 15520 1 . GLU 30 30 15520 1 . ARG 31 31 15520 1 . ARG 32 32 15520 1 . ARG 33 33 15520 1 . GLN 34 34 15520 1 . GLN 35 35 15520 1 . LEU 36 36 15520 1 . SER 37 37 15520 1 . SER 38 38 15520 1 . GLU 39 39 15520 1 . LEU 40 40 15520 1 . GLY 41 41 15520 1 . LEU 42 42 15520 1 . ASN 43 43 15520 1 . GLU 44 44 15520 1 . ALA 45 45 15520 1 . GLN 46 46 15520 1 . ILE 47 47 15520 1 . LYS 48 48 15520 1 . ILE 49 49 15520 1 . TRP 50 50 15520 1 . PHE 51 51 15520 1 . GLN 52 52 15520 1 . ASN 53 53 15520 1 . LYS 54 54 15520 1 . ARG 55 55 15520 1 . ALA 56 56 15520 1 . LYS 57 57 15520 1 . ILE 58 58 15520 1 . LYS 59 59 15520 1 . LYS 60 60 15520 1 . SER 61 61 15520 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15520 _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 $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED . 7227 organism . 'DROSOPHILA MELANOGASTER' 'FRUIT FLY' . . Eukaryota Metazoa DROSOPHILA MELANOGASTER . . . . . . . . . . . . . . . . EN . . . . 15520 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 15520 _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 $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED . 'recombinant technology' 'ESCHERICHIA COLI' BACTERIA . . ESCHERICHIA COLI C41 . . . . . . . . . . . . PLASMID . . PRSET . . . . . . 15520 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 15520 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'U-15N, 50MM D-ACETATE, 100MM NACL, 7% D2O;' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' [U-15N] . . 1 $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED . . 500 . . uM . . . . 15520 1 2 D-ACETATE . . . . . . . 50 . . mM . . . . 15520 1 3 NACL . . . . . . . 100 . . mM . . . . 15520 1 4 D2O . . . . . . . 7 . . % . . . . 15520 1 5 H2O . . . . . . . 93 . . % . . . . 15520 1 stop_ save_ save_15N_PheTyr-H _Sample.Sf_category sample _Sample.Sf_framecode 15N_PheTyr-H _Sample.Entry_ID 15520 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'U-15N, 100%D, PHE, TYR- BACKPROTONATED, 50MM D- ACETATE, 100MM NACL, 7% D2O;' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' '[U-15N; U-2H] [U-15N; U-1H]-Phe,Trp' . . 1 $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED . . 500 . . uM . . . . 15520 2 2 D-ACETATE . . . . . . . 50 . . mM . . . . 15520 2 3 NACL . . . . . . . 100 . . mM . . . . 15520 2 4 D2O . . . . . . . 7 . . % . . . . 15520 2 5 H2O . . . . . . . 93 . . % . . . . 15520 2 stop_ save_ save_15N_U-D _Sample.Sf_category sample _Sample.Sf_framecode 15N_U-D _Sample.Entry_ID 15520 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'U-15N, 100%D, 50MM D-ACETATE, 100MM NACL, 7% D2O;' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' '[U-15N; U-2H]' . . 1 $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED . . 500 . . uM . . . . 15520 3 2 D-ACETATE . . . . . . . 50 . . mM . . . . 15520 3 3 NACL . . . . . . . 100 . . mM . . . . 15520 3 4 D2O . . . . . . . 7 . . % . . . . 15520 3 5 H2O . . . . . . . 93 . . % . . . . 15520 3 stop_ save_ save_13C15N _Sample.Sf_category sample _Sample.Sf_framecode 13C15N _Sample.Entry_ID 15520 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'U-13C,U-15N, 50MM D-ACETATE, 100MM NACL, 7% D2O;' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' '[U-13C; U-15N]' . . 1 $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED . . 500 . . uM . . . . 15520 4 2 D-ACETATE . . . . . . . 50 . . mM . . . . 15520 4 3 NACL . . . . . . . 100 . . mM . . . . 15520 4 4 D2O . . . . . . . 7 . . % . . . . 15520 4 5 H2O . . . . . . . 93 . . % . . . . 15520 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15520 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 15520 1 pH 5.7 . pH 15520 1 pressure 1 . atm 15520 1 temperature 278 . K 15520 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE_2004-04-12 _Software.Sf_category software _Software.Sf_framecode NMRPIPE_2004-04-12 _Software.Entry_ID 15520 _Software.ID 1 _Software.Name 'NMRPIPE 2004-04-12' _Software.Version 2004-04-12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15520 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15520 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15520 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.106 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15520 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15520 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15520 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15520 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15520 3 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 15520 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15520 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 15520 _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 DRX . 800 . . . 15520 1 2 spectrometer_2 BRUKER DRX . 500 . . . 15520 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 15520 _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 NOESY' no . . . . . . . . . . 1 $15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15520 1 2 '3D_15N-SEPARATED_ NOESY' no . . . . . . . . . . 2 $15N_PheTyr-H isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15520 1 3 'HSQC-NOESY-HSQC, 600MS MIXING TIME' no . . . . . . . . . . 3 $15N_U-D isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15520 1 4 '3D_13C-SEPARATED_ NOESY' no . . . . . . . . . . 4 $13C15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15520 1 5 '3D HNHA' no . . . . . . . . . . 1 $15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15520 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 15520 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '1H referenced to TSP, 13C to DSS, 15N indirectly with the ratio of 0.101329118' 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 . . . . . . . . . 15520 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15520 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15520 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 15520 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 NOESY' . . . 15520 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 2 $SPARKY . . 15520 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.876 0.02 . 1 . . . . -1 GLY HA . 15520 1 2 . 1 1 1 1 GLY HA3 H 1 3.876 0.02 . 1 . . . . -1 GLY HA . 15520 1 3 . 1 1 2 2 ASP H H 1 8.800 0.02 . 1 . . . . 0 ASP H . 15520 1 4 . 1 1 2 2 ASP HA H 1 4.662 0.02 . 1 . . . . 0 ASP HA . 15520 1 5 . 1 1 2 2 ASP HB2 H 1 2.743 0.02 . 2 . . . . 0 ASP HB2 . 15520 1 6 . 1 1 2 2 ASP HB3 H 1 2.599 0.02 . 2 . . . . 0 ASP HB3 . 15520 1 7 . 1 1 3 3 GLU H H 1 8.868 0.02 . 1 . . . . 1 GLU H . 15520 1 8 . 1 1 3 3 GLU HA H 1 4.252 0.02 . 1 . . . . 1 GLU HA . 15520 1 9 . 1 1 3 3 GLU HB2 H 1 2.072 0.02 . 2 . . . . 1 GLU HB2 . 15520 1 10 . 1 1 3 3 GLU HB3 H 1 1.965 0.02 . 2 . . . . 1 GLU HB3 . 15520 1 11 . 1 1 3 3 GLU HG2 H 1 2.283 0.02 . 2 . . . . 1 GLU HG2 . 15520 1 12 . 1 1 3 3 GLU HG3 H 1 2.342 0.02 . 2 . . . . 1 GLU HG3 . 15520 1 13 . 1 1 3 3 GLU C C 13 176.800 0.10 . 1 . . . . 1 GLU C . 15520 1 14 . 1 1 3 3 GLU CA C 13 56.984 0.10 . 1 . . . . 1 GLU CA . 15520 1 15 . 1 1 3 3 GLU CB C 13 29.651 0.10 . 1 . . . . 1 GLU CB . 15520 1 16 . 1 1 3 3 GLU N N 15 122.124 0.10 . 1 . . . . 1 GLU N . 15520 1 17 . 1 1 4 4 LYS H H 1 8.581 0.02 . 1 . . . . 2 LYS H . 15520 1 18 . 1 1 4 4 LYS HA H 1 4.312 0.02 . 1 . . . . 2 LYS HA . 15520 1 19 . 1 1 4 4 LYS HB2 H 1 1.779 0.02 . 2 . . . . 2 LYS HB2 . 15520 1 20 . 1 1 4 4 LYS HB3 H 1 1.835 0.02 . 2 . . . . 2 LYS HB3 . 15520 1 21 . 1 1 4 4 LYS HD2 H 1 1.691 0.02 . 2 . . . . 2 LYS HD2 . 15520 1 22 . 1 1 4 4 LYS HD3 H 1 1.691 0.02 . 2 . . . . 2 LYS HD3 . 15520 1 23 . 1 1 4 4 LYS HE2 H 1 3.011 0.02 . 2 . . . . 2 LYS HE2 . 15520 1 24 . 1 1 4 4 LYS HE3 H 1 3.011 0.02 . 2 . . . . 2 LYS HE3 . 15520 1 25 . 1 1 4 4 LYS HG2 H 1 1.479 0.02 . 2 . . . . 2 LYS HG2 . 15520 1 26 . 1 1 4 4 LYS HG3 H 1 1.414 0.02 . 2 . . . . 2 LYS HG3 . 15520 1 27 . 1 1 4 4 LYS C C 13 176.697 0.10 . 1 . . . . 2 LYS C . 15520 1 28 . 1 1 4 4 LYS CA C 13 56.242 0.10 . 1 . . . . 2 LYS CA . 15520 1 29 . 1 1 4 4 LYS CB C 13 32.661 0.10 . 1 . . . . 2 LYS CB . 15520 1 30 . 1 1 4 4 LYS N N 15 122.643 0.10 . 1 . . . . 2 LYS N . 15520 1 31 . 1 1 5 5 ARG H H 1 8.419 0.02 . 1 . . . . 3 ARG H . 15520 1 32 . 1 1 5 5 ARG HA H 1 4.622 0.02 . 1 . . . . 3 ARG HA . 15520 1 33 . 1 1 5 5 ARG HB2 H 1 1.838 0.02 . 2 . . . . 3 ARG HB2 . 15520 1 34 . 1 1 5 5 ARG HB3 H 1 1.740 0.02 . 2 . . . . 3 ARG HB3 . 15520 1 35 . 1 1 5 5 ARG HD2 H 1 3.207 0.02 . 2 . . . . 3 ARG HD2 . 15520 1 36 . 1 1 5 5 ARG HD3 H 1 3.207 0.02 . 2 . . . . 3 ARG HD3 . 15520 1 37 . 1 1 5 5 ARG HE H 1 7.293 0.02 . 1 . . . . 3 ARG HE . 15520 1 38 . 1 1 5 5 ARG HG2 H 1 1.675 0.02 . 2 . . . . 3 ARG HG2 . 15520 1 39 . 1 1 5 5 ARG HG3 H 1 1.675 0.02 . 2 . . . . 3 ARG HG3 . 15520 1 40 . 1 1 5 5 ARG C C 13 174.329 0.10 . 1 . . . . 3 ARG C . 15520 1 41 . 1 1 5 5 ARG CA C 13 53.974 0.10 . 1 . . . . 3 ARG CA . 15520 1 42 . 1 1 5 5 ARG N N 15 123.525 0.10 . 1 . . . . 3 ARG N . 15520 1 43 . 1 1 6 6 PRO HA H 1 4.441 0.02 . 1 . . . . 4 PRO HA . 15520 1 44 . 1 1 6 6 PRO HB2 H 1 2.314 0.02 . 2 . . . . 4 PRO HB2 . 15520 1 45 . 1 1 6 6 PRO HB3 H 1 1.903 0.02 . 2 . . . . 4 PRO HB3 . 15520 1 46 . 1 1 6 6 PRO HD2 H 1 3.811 0.02 . 2 . . . . 4 PRO HD2 . 15520 1 47 . 1 1 6 6 PRO HD3 H 1 3.629 0.02 . 2 . . . . 4 PRO HD3 . 15520 1 48 . 1 1 6 6 PRO HG2 H 1 2.017 0.02 . 2 . . . . 4 PRO HG2 . 15520 1 49 . 1 1 6 6 PRO HG3 H 1 2.017 0.02 . 2 . . . . 4 PRO HG3 . 15520 1 50 . 1 1 6 6 PRO C C 13 177.140 0.10 . 1 . . . . 4 PRO C . 15520 1 51 . 1 1 6 6 PRO CA C 13 63.011 0.10 . 1 . . . . 4 PRO CA . 15520 1 52 . 1 1 6 6 PRO CB C 13 32.277 0.10 . 1 . . . . 4 PRO CB . 15520 1 53 . 1 1 7 7 ARG H H 1 8.712 0.02 . 1 . . . . 5 ARG H . 15520 1 54 . 1 1 7 7 ARG HA H 1 4.332 0.02 . 1 . . . . 5 ARG HA . 15520 1 55 . 1 1 7 7 ARG HB2 H 1 1.796 0.02 . 2 . . . . 5 ARG HB2 . 15520 1 56 . 1 1 7 7 ARG HB3 H 1 1.853 0.02 . 2 . . . . 5 ARG HB3 . 15520 1 57 . 1 1 7 7 ARG HD2 H 1 3.200 0.02 . 2 . . . . 5 ARG HD2 . 15520 1 58 . 1 1 7 7 ARG HD3 H 1 3.200 0.02 . 2 . . . . 5 ARG HD3 . 15520 1 59 . 1 1 7 7 ARG HE H 1 7.271 0.02 . 1 . . . . 5 ARG HE . 15520 1 60 . 1 1 7 7 ARG HG2 H 1 1.697 0.02 . 2 . . . . 5 ARG HG2 . 15520 1 61 . 1 1 7 7 ARG HG3 H 1 1.647 0.02 . 2 . . . . 5 ARG HG3 . 15520 1 62 . 1 1 7 7 ARG C C 13 176.920 0.10 . 1 . . . . 5 ARG C . 15520 1 63 . 1 1 7 7 ARG CA C 13 56.387 0.10 . 1 . . . . 5 ARG CA . 15520 1 64 . 1 1 7 7 ARG CB C 13 30.759 0.10 . 1 . . . . 5 ARG CB . 15520 1 65 . 1 1 7 7 ARG N N 15 122.218 0.10 . 1 . . . . 5 ARG N . 15520 1 66 . 1 1 8 8 THR H H 1 8.281 0.02 . 1 . . . . 6 THR H . 15520 1 67 . 1 1 8 8 THR HA H 1 4.275 0.02 . 1 . . . . 6 THR HA . 15520 1 68 . 1 1 8 8 THR HB H 1 4.171 0.02 . 1 . . . . 6 THR HB . 15520 1 69 . 1 1 8 8 THR HG21 H 1 1.173 0.02 . 1 . . . . 6 THR HG2 . 15520 1 70 . 1 1 8 8 THR HG22 H 1 1.173 0.02 . 1 . . . . 6 THR HG2 . 15520 1 71 . 1 1 8 8 THR HG23 H 1 1.173 0.02 . 1 . . . . 6 THR HG2 . 15520 1 72 . 1 1 8 8 THR C C 13 174.291 0.10 . 1 . . . . 6 THR C . 15520 1 73 . 1 1 8 8 THR CA C 13 61.703 0.10 . 1 . . . . 6 THR CA . 15520 1 74 . 1 1 8 8 THR CB C 13 70.136 0.10 . 1 . . . . 6 THR CB . 15520 1 75 . 1 1 8 8 THR N N 15 115.712 0.10 . 1 . . . . 6 THR N . 15520 1 76 . 1 1 9 9 ALA H H 1 8.474 0.02 . 1 . . . . 7 ALA H . 15520 1 77 . 1 1 9 9 ALA HA H 1 4.286 0.02 . 1 . . . . 7 ALA HA . 15520 1 78 . 1 1 9 9 ALA HB1 H 1 1.316 0.02 . 1 . . . . 7 ALA HB . 15520 1 79 . 1 1 9 9 ALA HB2 H 1 1.316 0.02 . 1 . . . . 7 ALA HB . 15520 1 80 . 1 1 9 9 ALA HB3 H 1 1.316 0.02 . 1 . . . . 7 ALA HB . 15520 1 81 . 1 1 9 9 ALA C C 13 177.679 0.10 . 1 . . . . 7 ALA C . 15520 1 82 . 1 1 9 9 ALA CA C 13 52.549 0.10 . 1 . . . . 7 ALA CA . 15520 1 83 . 1 1 9 9 ALA CB C 13 19.248 0.10 . 1 . . . . 7 ALA CB . 15520 1 84 . 1 1 9 9 ALA N N 15 126.733 0.10 . 1 . . . . 7 ALA N . 15520 1 85 . 1 1 10 10 PHE H H 1 8.338 0.02 . 1 . . . . 8 PHE H . 15520 1 86 . 1 1 10 10 PHE HA H 1 4.735 0.02 . 1 . . . . 8 PHE HA . 15520 1 87 . 1 1 10 10 PHE HB2 H 1 3.138 0.02 . 2 . . . . 8 PHE HB2 . 15520 1 88 . 1 1 10 10 PHE HB3 H 1 2.970 0.02 . 2 . . . . 8 PHE HB3 . 15520 1 89 . 1 1 10 10 PHE HD1 H 1 7.222 0.02 . 3 . . . . 8 PHE HD1 . 15520 1 90 . 1 1 10 10 PHE HD2 H 1 7.222 0.02 . 3 . . . . 8 PHE HD2 . 15520 1 91 . 1 1 10 10 PHE HE1 H 1 7.284 0.02 . 3 . . . . 8 PHE HE1 . 15520 1 92 . 1 1 10 10 PHE HE2 H 1 7.284 0.02 . 3 . . . . 8 PHE HE2 . 15520 1 93 . 1 1 10 10 PHE HZ H 1 7.250 0.02 . 1 . . . . 8 PHE HZ . 15520 1 94 . 1 1 10 10 PHE C C 13 176.475 0.10 . 1 . . . . 8 PHE C . 15520 1 95 . 1 1 10 10 PHE CA C 13 57.579 0.10 . 1 . . . . 8 PHE CA . 15520 1 96 . 1 1 10 10 PHE CB C 13 40.078 0.10 . 1 . . . . 8 PHE CB . 15520 1 97 . 1 1 10 10 PHE N N 15 119.857 0.10 . 1 . . . . 8 PHE N . 15520 1 98 . 1 1 11 11 SER H H 1 8.806 0.02 . 1 . . . . 9 SER H . 15520 1 99 . 1 1 11 11 SER HA H 1 4.522 0.02 . 1 . . . . 9 SER HA . 15520 1 100 . 1 1 11 11 SER HB2 H 1 4.274 0.02 . 2 . . . . 9 SER HB2 . 15520 1 101 . 1 1 11 11 SER HB3 H 1 3.983 0.02 . 2 . . . . 9 SER HB3 . 15520 1 102 . 1 1 11 11 SER C C 13 175.498 0.10 . 1 . . . . 9 SER C . 15520 1 103 . 1 1 11 11 SER CA C 13 57.819 0.10 . 1 . . . . 9 SER CA . 15520 1 104 . 1 1 11 11 SER CB C 13 64.667 0.10 . 1 . . . . 9 SER CB . 15520 1 105 . 1 1 11 11 SER N N 15 118.344 0.10 . 1 . . . . 9 SER N . 15520 1 106 . 1 1 12 12 SER H H 1 9.008 0.02 . 1 . . . . 10 SER H . 15520 1 107 . 1 1 12 12 SER HA H 1 4.244 0.02 . 1 . . . . 10 SER HA . 15520 1 108 . 1 1 12 12 SER HB2 H 1 3.977 0.02 . 2 . . . . 10 SER HB2 . 15520 1 109 . 1 1 12 12 SER HB3 H 1 3.977 0.02 . 2 . . . . 10 SER HB3 . 15520 1 110 . 1 1 12 12 SER C C 13 177.245 0.10 . 1 . . . . 10 SER C . 15520 1 111 . 1 1 12 12 SER CA C 13 61.305 0.10 . 1 . . . . 10 SER CA . 15520 1 112 . 1 1 12 12 SER CB C 13 62.808 0.10 . 1 . . . . 10 SER CB . 15520 1 113 . 1 1 12 12 SER N N 15 118.030 0.10 . 1 . . . . 10 SER N . 15520 1 114 . 1 1 13 13 GLU H H 1 8.714 0.02 . 1 . . . . 11 GLU H . 15520 1 115 . 1 1 13 13 GLU HA H 1 4.188 0.02 . 1 . . . . 11 GLU HA . 15520 1 116 . 1 1 13 13 GLU HB2 H 1 2.003 0.02 . 2 . . . . 11 GLU HB2 . 15520 1 117 . 1 1 13 13 GLU HB3 H 1 2.093 0.02 . 2 . . . . 11 GLU HB3 . 15520 1 118 . 1 1 13 13 GLU HG2 H 1 2.347 0.02 . 2 . . . . 11 GLU HG2 . 15520 1 119 . 1 1 13 13 GLU HG3 H 1 2.347 0.02 . 2 . . . . 11 GLU HG3 . 15520 1 120 . 1 1 13 13 GLU C C 13 178.914 0.10 . 1 . . . . 11 GLU C . 15520 1 121 . 1 1 13 13 GLU CA C 13 59.164 0.10 . 1 . . . . 11 GLU CA . 15520 1 122 . 1 1 13 13 GLU CB C 13 29.203 0.10 . 1 . . . . 11 GLU CB . 15520 1 123 . 1 1 13 13 GLU N N 15 123.129 0.10 . 1 . . . . 11 GLU N . 15520 1 124 . 1 1 14 14 GLN H H 1 8.105 0.02 . 1 . . . . 12 GLN H . 15520 1 125 . 1 1 14 14 GLN HA H 1 4.003 0.02 . 1 . . . . 12 GLN HA . 15520 1 126 . 1 1 14 14 GLN HB2 H 1 2.260 0.02 . 2 . . . . 12 GLN HB2 . 15520 1 127 . 1 1 14 14 GLN HB3 H 1 1.978 0.02 . 2 . . . . 12 GLN HB3 . 15520 1 128 . 1 1 14 14 GLN HE21 H 1 6.993 0.02 . 2 . . . . 12 GLN HE21 . 15520 1 129 . 1 1 14 14 GLN HE22 H 1 7.629 0.02 . 2 . . . . 12 GLN HE22 . 15520 1 130 . 1 1 14 14 GLN HG2 H 1 2.365 0.02 . 2 . . . . 12 GLN HG2 . 15520 1 131 . 1 1 14 14 GLN HG3 H 1 2.417 0.02 . 2 . . . . 12 GLN HG3 . 15520 1 132 . 1 1 14 14 GLN C C 13 179.066 0.10 . 1 . . . . 12 GLN C . 15520 1 133 . 1 1 14 14 GLN CA C 13 58.618 0.10 . 1 . . . . 12 GLN CA . 15520 1 134 . 1 1 14 14 GLN CB C 13 28.576 0.10 . 1 . . . . 12 GLN CB . 15520 1 135 . 1 1 14 14 GLN N N 15 120.562 0.10 . 1 . . . . 12 GLN N . 15520 1 136 . 1 1 15 15 LEU H H 1 8.347 0.02 . 1 . . . . 13 LEU H . 15520 1 137 . 1 1 15 15 LEU HA H 1 4.073 0.02 . 1 . . . . 13 LEU HA . 15520 1 138 . 1 1 15 15 LEU HB2 H 1 1.786 0.02 . 2 . . . . 13 LEU HB2 . 15520 1 139 . 1 1 15 15 LEU HB3 H 1 1.617 0.02 . 2 . . . . 13 LEU HB3 . 15520 1 140 . 1 1 15 15 LEU HD11 H 1 0.920 0.02 . 2 . . . . 13 LEU HD1 . 15520 1 141 . 1 1 15 15 LEU HD12 H 1 0.920 0.02 . 2 . . . . 13 LEU HD1 . 15520 1 142 . 1 1 15 15 LEU HD13 H 1 0.920 0.02 . 2 . . . . 13 LEU HD1 . 15520 1 143 . 1 1 15 15 LEU HD21 H 1 0.872 0.02 . 2 . . . . 13 LEU HD2 . 15520 1 144 . 1 1 15 15 LEU HD22 H 1 0.872 0.02 . 2 . . . . 13 LEU HD2 . 15520 1 145 . 1 1 15 15 LEU HD23 H 1 0.872 0.02 . 2 . . . . 13 LEU HD2 . 15520 1 146 . 1 1 15 15 LEU HG H 1 1.697 0.02 . 1 . . . . 13 LEU HG . 15520 1 147 . 1 1 15 15 LEU C C 13 179.052 0.10 . 1 . . . . 13 LEU C . 15520 1 148 . 1 1 15 15 LEU CA C 13 57.535 0.10 . 1 . . . . 13 LEU CA . 15520 1 149 . 1 1 15 15 LEU CB C 13 41.739 0.10 . 1 . . . . 13 LEU CB . 15520 1 150 . 1 1 15 15 LEU N N 15 121.378 0.10 . 1 . . . . 13 LEU N . 15520 1 151 . 1 1 16 16 ALA H H 1 8.106 0.02 . 1 . . . . 14 ALA H . 15520 1 152 . 1 1 16 16 ALA HA H 1 4.136 0.02 . 1 . . . . 14 ALA HA . 15520 1 153 . 1 1 16 16 ALA HB1 H 1 1.503 0.02 . 1 . . . . 14 ALA HB . 15520 1 154 . 1 1 16 16 ALA HB2 H 1 1.503 0.02 . 1 . . . . 14 ALA HB . 15520 1 155 . 1 1 16 16 ALA HB3 H 1 1.503 0.02 . 1 . . . . 14 ALA HB . 15520 1 156 . 1 1 16 16 ALA C C 13 180.709 0.10 . 1 . . . . 14 ALA C . 15520 1 157 . 1 1 16 16 ALA CA C 13 54.835 0.10 . 1 . . . . 14 ALA CA . 15520 1 158 . 1 1 16 16 ALA CB C 13 18.187 0.10 . 1 . . . . 14 ALA CB . 15520 1 159 . 1 1 16 16 ALA N N 15 122.131 0.10 . 1 . . . . 14 ALA N . 15520 1 160 . 1 1 17 17 ARG H H 1 8.103 0.02 . 1 . . . . 15 ARG H . 15520 1 161 . 1 1 17 17 ARG HA H 1 4.038 0.02 . 1 . . . . 15 ARG HA . 15520 1 162 . 1 1 17 17 ARG HB2 H 1 1.909 0.02 . 2 . . . . 15 ARG HB2 . 15520 1 163 . 1 1 17 17 ARG HB3 H 1 1.909 0.02 . 2 . . . . 15 ARG HB3 . 15520 1 164 . 1 1 17 17 ARG HD2 H 1 3.207 0.02 . 2 . . . . 15 ARG HD2 . 15520 1 165 . 1 1 17 17 ARG HD3 H 1 3.207 0.02 . 2 . . . . 15 ARG HD3 . 15520 1 166 . 1 1 17 17 ARG HE H 1 7.558 0.02 . 1 . . . . 15 ARG HE . 15520 1 167 . 1 1 17 17 ARG HG2 H 1 1.736 0.02 . 2 . . . . 15 ARG HG2 . 15520 1 168 . 1 1 17 17 ARG HG3 H 1 1.736 0.02 . 2 . . . . 15 ARG HG3 . 15520 1 169 . 1 1 17 17 ARG C C 13 178.131 0.10 . 1 . . . . 15 ARG C . 15520 1 170 . 1 1 17 17 ARG CA C 13 58.923 0.10 . 1 . . . . 15 ARG CA . 15520 1 171 . 1 1 17 17 ARG CB C 13 30.115 0.10 . 1 . . . . 15 ARG CB . 15520 1 172 . 1 1 17 17 ARG N N 15 119.580 0.10 . 1 . . . . 15 ARG N . 15520 1 173 . 1 1 18 18 ALA H H 1 8.106 0.02 . 1 . . . . 16 ALA H . 15520 1 174 . 1 1 18 18 ALA HA H 1 4.166 0.02 . 1 . . . . 16 ALA HA . 15520 1 175 . 1 1 18 18 ALA HB1 H 1 1.405 0.02 . 1 . . . . 16 ALA HB . 15520 1 176 . 1 1 18 18 ALA HB2 H 1 1.405 0.02 . 1 . . . . 16 ALA HB . 15520 1 177 . 1 1 18 18 ALA HB3 H 1 1.405 0.02 . 1 . . . . 16 ALA HB . 15520 1 178 . 1 1 18 18 ALA C C 13 179.885 0.10 . 1 . . . . 16 ALA C . 15520 1 179 . 1 1 18 18 ALA CA C 13 54.710 0.10 . 1 . . . . 16 ALA CA . 15520 1 180 . 1 1 18 18 ALA CB C 13 18.186 0.10 . 1 . . . . 16 ALA CB . 15520 1 181 . 1 1 18 18 ALA N N 15 122.383 0.10 . 1 . . . . 16 ALA N . 15520 1 182 . 1 1 19 19 LYS H H 1 8.149 0.02 . 1 . . . . 17 LYS H . 15520 1 183 . 1 1 19 19 LYS HA H 1 4.093 0.02 . 1 . . . . 17 LYS HA . 15520 1 184 . 1 1 19 19 LYS HB2 H 1 1.873 0.02 . 2 . . . . 17 LYS HB2 . 15520 1 185 . 1 1 19 19 LYS HB3 H 1 1.924 0.02 . 2 . . . . 17 LYS HB3 . 15520 1 186 . 1 1 19 19 LYS HD2 H 1 1.665 0.02 . 2 . . . . 17 LYS HD2 . 15520 1 187 . 1 1 19 19 LYS HD3 H 1 1.665 0.02 . 2 . . . . 17 LYS HD3 . 15520 1 188 . 1 1 19 19 LYS HE2 H 1 2.919 0.02 . 2 . . . . 17 LYS HE2 . 15520 1 189 . 1 1 19 19 LYS HE3 H 1 2.919 0.02 . 2 . . . . 17 LYS HE3 . 15520 1 190 . 1 1 19 19 LYS HG2 H 1 1.546 0.02 . 2 . . . . 17 LYS HG2 . 15520 1 191 . 1 1 19 19 LYS HG3 H 1 1.405 0.02 . 2 . . . . 17 LYS HG3 . 15520 1 192 . 1 1 19 19 LYS C C 13 178.371 0.10 . 1 . . . . 17 LYS C . 15520 1 193 . 1 1 19 19 LYS CA C 13 59.031 0.10 . 1 . . . . 17 LYS CA . 15520 1 194 . 1 1 19 19 LYS CB C 13 32.649 0.10 . 1 . . . . 17 LYS CB . 15520 1 195 . 1 1 19 19 LYS N N 15 119.046 0.10 . 1 . . . . 17 LYS N . 15520 1 196 . 1 1 20 20 ARG H H 1 7.965 0.02 . 1 . . . . 18 ARG H . 15520 1 197 . 1 1 20 20 ARG HA H 1 4.202 0.02 . 1 . . . . 18 ARG HA . 15520 1 198 . 1 1 20 20 ARG HB2 H 1 1.943 0.02 . 2 . . . . 18 ARG HB2 . 15520 1 199 . 1 1 20 20 ARG HB3 H 1 1.943 0.02 . 2 . . . . 18 ARG HB3 . 15520 1 200 . 1 1 20 20 ARG HD2 H 1 3.239 0.02 . 2 . . . . 18 ARG HD2 . 15520 1 201 . 1 1 20 20 ARG HD3 H 1 3.239 0.02 . 2 . . . . 18 ARG HD3 . 15520 1 202 . 1 1 20 20 ARG HE H 1 7.462 0.02 . 1 . . . . 18 ARG HE . 15520 1 203 . 1 1 20 20 ARG HG2 H 1 1.605 0.02 . 2 . . . . 18 ARG HG2 . 15520 1 204 . 1 1 20 20 ARG HG3 H 1 1.790 0.02 . 2 . . . . 18 ARG HG3 . 15520 1 205 . 1 1 20 20 ARG C C 13 178.583 0.10 . 1 . . . . 18 ARG C . 15520 1 206 . 1 1 20 20 ARG CA C 13 59.093 0.10 . 1 . . . . 18 ARG CA . 15520 1 207 . 1 1 20 20 ARG CB C 13 30.354 0.10 . 1 . . . . 18 ARG CB . 15520 1 208 . 1 1 20 20 ARG N N 15 120.031 0.10 . 1 . . . . 18 ARG N . 15520 1 209 . 1 1 21 21 GLU H H 1 8.377 0.02 . 1 . . . . 19 GLU H . 15520 1 210 . 1 1 21 21 GLU HA H 1 4.112 0.02 . 1 . . . . 19 GLU HA . 15520 1 211 . 1 1 21 21 GLU HB2 H 1 2.086 0.02 . 2 . . . . 19 GLU HB2 . 15520 1 212 . 1 1 21 21 GLU HB3 H 1 2.268 0.02 . 2 . . . . 19 GLU HB3 . 15520 1 213 . 1 1 21 21 GLU HG2 H 1 2.346 0.02 . 2 . . . . 19 GLU HG2 . 15520 1 214 . 1 1 21 21 GLU HG3 H 1 2.441 0.02 . 2 . . . . 19 GLU HG3 . 15520 1 215 . 1 1 21 21 GLU C C 13 178.216 0.10 . 1 . . . . 19 GLU C . 15520 1 216 . 1 1 21 21 GLU CA C 13 58.532 0.10 . 1 . . . . 19 GLU CA . 15520 1 217 . 1 1 21 21 GLU CB C 13 29.419 0.10 . 1 . . . . 19 GLU CB . 15520 1 218 . 1 1 21 21 GLU N N 15 119.653 0.10 . 1 . . . . 19 GLU N . 15520 1 219 . 1 1 22 22 PHE H H 1 8.372 0.02 . 1 . . . . 20 PHE H . 15520 1 220 . 1 1 22 22 PHE HA H 1 4.305 0.02 . 1 . . . . 20 PHE HA . 15520 1 221 . 1 1 22 22 PHE HB2 H 1 3.172 0.02 . 2 . . . . 20 PHE HB2 . 15520 1 222 . 1 1 22 22 PHE HB3 H 1 3.172 0.02 . 2 . . . . 20 PHE HB3 . 15520 1 223 . 1 1 22 22 PHE HD1 H 1 7.181 0.02 . 3 . . . . 20 PHE HD1 . 15520 1 224 . 1 1 22 22 PHE HD2 H 1 7.181 0.02 . 3 . . . . 20 PHE HD2 . 15520 1 225 . 1 1 22 22 PHE HE1 H 1 7.239 0.02 . 3 . . . . 20 PHE HE1 . 15520 1 226 . 1 1 22 22 PHE HE2 H 1 7.239 0.02 . 3 . . . . 20 PHE HE2 . 15520 1 227 . 1 1 22 22 PHE HZ H 1 7.344 0.02 . 1 . . . . 20 PHE HZ . 15520 1 228 . 1 1 22 22 PHE C C 13 177.319 0.10 . 1 . . . . 20 PHE C . 15520 1 229 . 1 1 22 22 PHE CA C 13 60.367 0.10 . 1 . . . . 20 PHE CA . 15520 1 230 . 1 1 22 22 PHE CB C 13 39.444 0.10 . 1 . . . . 20 PHE CB . 15520 1 231 . 1 1 22 22 PHE N N 15 120.469 0.10 . 1 . . . . 20 PHE N . 15520 1 232 . 1 1 23 23 ASN H H 1 8.622 0.02 . 1 . . . . 21 ASN H . 15520 1 233 . 1 1 23 23 ASN HA H 1 4.809 0.02 . 1 . . . . 21 ASN HA . 15520 1 234 . 1 1 23 23 ASN HB2 H 1 2.845 0.02 . 2 . . . . 21 ASN HB2 . 15520 1 235 . 1 1 23 23 ASN HB3 H 1 2.928 0.02 . 2 . . . . 21 ASN HB3 . 15520 1 236 . 1 1 23 23 ASN HD21 H 1 7.081 0.02 . 2 . . . . 21 ASN HD21 . 15520 1 237 . 1 1 23 23 ASN HD22 H 1 7.779 0.02 . 2 . . . . 21 ASN HD22 . 15520 1 238 . 1 1 23 23 ASN CA C 13 55.052 0.10 . 1 . . . . 21 ASN CA . 15520 1 239 . 1 1 23 23 ASN CB C 13 39.072 0.10 . 1 . . . . 21 ASN CB . 15520 1 240 . 1 1 23 23 ASN N N 15 118.506 0.10 . 1 . . . . 21 ASN N . 15520 1 241 . 1 1 24 24 GLU H H 1 8.431 0.02 . 1 . . . . 22 GLU H . 15520 1 242 . 1 1 24 24 GLU HA H 1 4.182 0.02 . 1 . . . . 22 GLU HA . 15520 1 243 . 1 1 24 24 GLU HB2 H 1 2.096 0.02 . 2 . . . . 22 GLU HB2 . 15520 1 244 . 1 1 24 24 GLU HB3 H 1 2.096 0.02 . 2 . . . . 22 GLU HB3 . 15520 1 245 . 1 1 24 24 GLU HG2 H 1 2.442 0.02 . 2 . . . . 22 GLU HG2 . 15520 1 246 . 1 1 24 24 GLU HG3 H 1 2.348 0.02 . 2 . . . . 22 GLU HG3 . 15520 1 247 . 1 1 24 24 GLU CA C 13 58.130 0.10 . 1 . . . . 22 GLU CA . 15520 1 248 . 1 1 24 24 GLU CB C 13 29.593 0.10 . 1 . . . . 22 GLU CB . 15520 1 249 . 1 1 24 24 GLU N N 15 120.648 0.10 . 1 . . . . 22 GLU N . 15520 1 250 . 1 1 25 25 ASN H H 1 8.552 0.02 . 1 . . . . 23 ASN H . 15520 1 251 . 1 1 25 25 ASN HA H 1 4.912 0.02 . 1 . . . . 23 ASN HA . 15520 1 252 . 1 1 25 25 ASN HB2 H 1 2.820 0.02 . 2 . . . . 23 ASN HB2 . 15520 1 253 . 1 1 25 25 ASN HB3 H 1 2.820 0.02 . 2 . . . . 23 ASN HB3 . 15520 1 254 . 1 1 25 25 ASN HD21 H 1 7.084 0.02 . 2 . . . . 23 ASN HD21 . 15520 1 255 . 1 1 25 25 ASN HD22 H 1 7.772 0.02 . 2 . . . . 23 ASN HD22 . 15520 1 256 . 1 1 25 25 ASN CA C 13 55.017 0.10 . 1 . . . . 23 ASN CA . 15520 1 257 . 1 1 25 25 ASN CB C 13 38.900 0.10 . 1 . . . . 23 ASN CB . 15520 1 258 . 1 1 25 25 ASN N N 15 117.913 0.10 . 1 . . . . 23 ASN N . 15520 1 259 . 1 1 26 26 ARG H H 1 8.206 0.02 . 1 . . . . 24 ARG H . 15520 1 260 . 1 1 26 26 ARG HA H 1 4.017 0.02 . 1 . . . . 24 ARG HA . 15520 1 261 . 1 1 26 26 ARG HB2 H 1 1.615 0.02 . 2 . . . . 24 ARG HB2 . 15520 1 262 . 1 1 26 26 ARG HB3 H 1 1.667 0.02 . 2 . . . . 24 ARG HB3 . 15520 1 263 . 1 1 26 26 ARG HD2 H 1 3.052 0.02 . 2 . . . . 24 ARG HD2 . 15520 1 264 . 1 1 26 26 ARG HD3 H 1 3.070 0.02 . 2 . . . . 24 ARG HD3 . 15520 1 265 . 1 1 26 26 ARG HE H 1 7.233 0.02 . 1 . . . . 24 ARG HE . 15520 1 266 . 1 1 26 26 ARG HG2 H 1 1.407 0.02 . 2 . . . . 24 ARG HG2 . 15520 1 267 . 1 1 26 26 ARG HG3 H 1 1.407 0.02 . 2 . . . . 24 ARG HG3 . 15520 1 268 . 1 1 26 26 ARG CA C 13 58.067 0.10 . 1 . . . . 24 ARG CA . 15520 1 269 . 1 1 26 26 ARG CB C 13 30.038 0.10 . 1 . . . . 24 ARG CB . 15520 1 270 . 1 1 26 26 ARG N N 15 121.639 0.10 . 1 . . . . 24 ARG N . 15520 1 271 . 1 1 27 27 TYR H H 1 8.100 0.02 . 1 . . . . 25 TYR H . 15520 1 272 . 1 1 27 27 TYR HA H 1 4.500 0.02 . 1 . . . . 25 TYR HA . 15520 1 273 . 1 1 27 27 TYR HB2 H 1 3.000 0.02 . 2 . . . . 25 TYR HB2 . 15520 1 274 . 1 1 27 27 TYR HB3 H 1 3.140 0.02 . 2 . . . . 25 TYR HB3 . 15520 1 275 . 1 1 27 27 TYR HD1 H 1 7.131 0.02 . 3 . . . . 25 TYR HD1 . 15520 1 276 . 1 1 27 27 TYR HD2 H 1 7.131 0.02 . 3 . . . . 25 TYR HD2 . 15520 1 277 . 1 1 27 27 TYR HE1 H 1 6.818 0.02 . 3 . . . . 25 TYR HE1 . 15520 1 278 . 1 1 27 27 TYR HE2 H 1 6.818 0.02 . 3 . . . . 25 TYR HE2 . 15520 1 279 . 1 1 27 27 TYR CA C 13 58.904 0.10 . 1 . . . . 25 TYR CA . 15520 1 280 . 1 1 27 27 TYR N N 15 119.251 0.10 . 1 . . . . 25 TYR N . 15520 1 281 . 1 1 28 28 LEU H H 1 8.098 0.02 . 1 . . . . 26 LEU H . 15520 1 282 . 1 1 28 28 LEU HA H 1 4.191 0.02 . 1 . . . . 26 LEU HA . 15520 1 283 . 1 1 28 28 LEU HB2 H 1 1.617 0.02 . 2 . . . . 26 LEU HB2 . 15520 1 284 . 1 1 28 28 LEU HB3 H 1 1.617 0.02 . 2 . . . . 26 LEU HB3 . 15520 1 285 . 1 1 28 28 LEU HD11 H 1 0.869 0.02 . 2 . . . . 26 LEU HD1 . 15520 1 286 . 1 1 28 28 LEU HD12 H 1 0.869 0.02 . 2 . . . . 26 LEU HD1 . 15520 1 287 . 1 1 28 28 LEU HD13 H 1 0.869 0.02 . 2 . . . . 26 LEU HD1 . 15520 1 288 . 1 1 28 28 LEU HD21 H 1 0.854 0.02 . 2 . . . . 26 LEU HD2 . 15520 1 289 . 1 1 28 28 LEU HD22 H 1 0.854 0.02 . 2 . . . . 26 LEU HD2 . 15520 1 290 . 1 1 28 28 LEU HD23 H 1 0.854 0.02 . 2 . . . . 26 LEU HD2 . 15520 1 291 . 1 1 28 28 LEU HG H 1 1.526 0.02 . 1 . . . . 26 LEU HG . 15520 1 292 . 1 1 28 28 LEU C C 13 178.702 0.10 . 1 . . . . 26 LEU C . 15520 1 293 . 1 1 28 28 LEU CA C 13 56.048 0.10 . 1 . . . . 26 LEU CA . 15520 1 294 . 1 1 28 28 LEU N N 15 121.836 0.10 . 1 . . . . 26 LEU N . 15520 1 295 . 1 1 29 29 THR H H 1 8.102 0.02 . 1 . . . . 27 THR H . 15520 1 296 . 1 1 29 29 THR HA H 1 4.172 0.02 . 1 . . . . 27 THR HA . 15520 1 297 . 1 1 29 29 THR HB H 1 4.465 0.02 . 1 . . . . 27 THR HB . 15520 1 298 . 1 1 29 29 THR HG21 H 1 1.285 0.02 . 1 . . . . 27 THR HG2 . 15520 1 299 . 1 1 29 29 THR HG22 H 1 1.285 0.02 . 1 . . . . 27 THR HG2 . 15520 1 300 . 1 1 29 29 THR HG23 H 1 1.285 0.02 . 1 . . . . 27 THR HG2 . 15520 1 301 . 1 1 29 29 THR CA C 13 63.414 0.10 . 1 . . . . 27 THR CA . 15520 1 302 . 1 1 29 29 THR CB C 13 69.804 0.10 . 1 . . . . 27 THR CB . 15520 1 303 . 1 1 29 29 THR N N 15 114.915 0.10 . 1 . . . . 27 THR N . 15520 1 304 . 1 1 30 30 GLU H H 1 8.384 0.02 . 1 . . . . 28 GLU H . 15520 1 305 . 1 1 30 30 GLU HA H 1 4.109 0.02 . 1 . . . . 28 GLU HA . 15520 1 306 . 1 1 30 30 GLU HB2 H 1 2.040 0.02 . 2 . . . . 28 GLU HB2 . 15520 1 307 . 1 1 30 30 GLU HB3 H 1 2.103 0.02 . 2 . . . . 28 GLU HB3 . 15520 1 308 . 1 1 30 30 GLU CB C 13 28.959 0.10 . 1 . . . . 28 GLU CB . 15520 1 309 . 1 1 30 30 GLU N N 15 122.700 0.10 . 1 . . . . 28 GLU N . 15520 1 310 . 1 1 31 31 ARG H H 1 8.375 0.02 . 1 . . . . 29 ARG H . 15520 1 311 . 1 1 31 31 ARG HA H 1 4.090 0.02 . 1 . . . . 29 ARG HA . 15520 1 312 . 1 1 31 31 ARG HB2 H 1 1.790 0.02 . 2 . . . . 29 ARG HB2 . 15520 1 313 . 1 1 31 31 ARG HB3 H 1 1.790 0.02 . 2 . . . . 29 ARG HB3 . 15520 1 314 . 1 1 31 31 ARG HD2 H 1 3.167 0.02 . 2 . . . . 29 ARG HD2 . 15520 1 315 . 1 1 31 31 ARG HD3 H 1 3.134 0.02 . 2 . . . . 29 ARG HD3 . 15520 1 316 . 1 1 31 31 ARG HG2 H 1 1.617 0.02 . 2 . . . . 29 ARG HG2 . 15520 1 317 . 1 1 31 31 ARG HG3 H 1 1.617 0.02 . 2 . . . . 29 ARG HG3 . 15520 1 318 . 1 1 31 31 ARG CA C 13 58.706 0.10 . 1 . . . . 29 ARG CA . 15520 1 319 . 1 1 31 31 ARG CB C 13 29.967 0.10 . 1 . . . . 29 ARG CB . 15520 1 320 . 1 1 31 31 ARG N N 15 119.600 0.10 . 1 . . . . 29 ARG N . 15520 1 321 . 1 1 32 32 ARG H H 1 8.045 0.02 . 1 . . . . 30 ARG H . 15520 1 322 . 1 1 32 32 ARG HA H 1 4.197 0.02 . 1 . . . . 30 ARG HA . 15520 1 323 . 1 1 32 32 ARG HB2 H 1 1.739 0.02 . 2 . . . . 30 ARG HB2 . 15520 1 324 . 1 1 32 32 ARG HB3 H 1 1.913 0.02 . 2 . . . . 30 ARG HB3 . 15520 1 325 . 1 1 32 32 ARG HD2 H 1 3.169 0.02 . 2 . . . . 30 ARG HD2 . 15520 1 326 . 1 1 32 32 ARG HD3 H 1 3.169 0.02 . 2 . . . . 30 ARG HD3 . 15520 1 327 . 1 1 32 32 ARG HG2 H 1 1.621 0.02 . 2 . . . . 30 ARG HG2 . 15520 1 328 . 1 1 32 32 ARG HG3 H 1 1.621 0.02 . 2 . . . . 30 ARG HG3 . 15520 1 329 . 1 1 32 32 ARG CA C 13 57.991 0.10 . 1 . . . . 30 ARG CA . 15520 1 330 . 1 1 32 32 ARG CB C 13 29.587 0.10 . 1 . . . . 30 ARG CB . 15520 1 331 . 1 1 32 32 ARG N N 15 120.400 0.10 . 1 . . . . 30 ARG N . 15520 1 332 . 1 1 33 33 ARG H H 1 8.469 0.02 . 1 . . . . 31 ARG H . 15520 1 333 . 1 1 33 33 ARG HA H 1 3.926 0.02 . 1 . . . . 31 ARG HA . 15520 1 334 . 1 1 33 33 ARG HB2 H 1 1.893 0.02 . 2 . . . . 31 ARG HB2 . 15520 1 335 . 1 1 33 33 ARG HB3 H 1 1.952 0.02 . 2 . . . . 31 ARG HB3 . 15520 1 336 . 1 1 33 33 ARG HD2 H 1 3.162 0.02 . 2 . . . . 31 ARG HD2 . 15520 1 337 . 1 1 33 33 ARG HD3 H 1 3.162 0.02 . 2 . . . . 31 ARG HD3 . 15520 1 338 . 1 1 33 33 ARG HG2 H 1 1.539 0.02 . 2 . . . . 31 ARG HG2 . 15520 1 339 . 1 1 33 33 ARG C C 13 178.697 0.10 . 1 . . . . 31 ARG C . 15520 1 340 . 1 1 33 33 ARG CA C 13 59.694 0.10 . 1 . . . . 31 ARG CA . 15520 1 341 . 1 1 33 33 ARG CB C 13 30.577 0.10 . 1 . . . . 31 ARG CB . 15520 1 342 . 1 1 33 33 ARG N N 15 120.489 0.10 . 1 . . . . 31 ARG N . 15520 1 343 . 1 1 34 34 GLN H H 1 8.274 0.02 . 1 . . . . 32 GLN H . 15520 1 344 . 1 1 34 34 GLN HA H 1 4.089 0.02 . 1 . . . . 32 GLN HA . 15520 1 345 . 1 1 34 34 GLN HB2 H 1 2.168 0.02 . 2 . . . . 32 GLN HB2 . 15520 1 346 . 1 1 34 34 GLN HB3 H 1 2.168 0.02 . 2 . . . . 32 GLN HB3 . 15520 1 347 . 1 1 34 34 GLN HE21 H 1 7.719 0.02 . 2 . . . . 32 GLN HE21 . 15520 1 348 . 1 1 34 34 GLN HE22 H 1 6.915 0.02 . 2 . . . . 32 GLN HE22 . 15520 1 349 . 1 1 34 34 GLN HG2 H 1 2.544 0.02 . 2 . . . . 32 GLN HG2 . 15520 1 350 . 1 1 34 34 GLN HG3 H 1 2.423 0.02 . 2 . . . . 32 GLN HG3 . 15520 1 351 . 1 1 34 34 GLN C C 13 178.392 0.10 . 1 . . . . 32 GLN C . 15520 1 352 . 1 1 34 34 GLN CA C 13 58.385 0.10 . 1 . . . . 32 GLN CA . 15520 1 353 . 1 1 34 34 GLN CB C 13 28.407 0.10 . 1 . . . . 32 GLN CB . 15520 1 354 . 1 1 34 34 GLN N N 15 119.221 0.10 . 1 . . . . 32 GLN N . 15520 1 355 . 1 1 35 35 GLN H H 1 8.167 0.02 . 1 . . . . 33 GLN H . 15520 1 356 . 1 1 35 35 GLN HA H 1 4.132 0.02 . 1 . . . . 33 GLN HA . 15520 1 357 . 1 1 35 35 GLN HB2 H 1 2.179 0.02 . 2 . . . . 33 GLN HB2 . 15520 1 358 . 1 1 35 35 GLN HB3 H 1 2.179 0.02 . 2 . . . . 33 GLN HB3 . 15520 1 359 . 1 1 35 35 GLN HE21 H 1 7.717 0.02 . 2 . . . . 33 GLN HE21 . 15520 1 360 . 1 1 35 35 GLN HE22 H 1 6.834 0.02 . 2 . . . . 33 GLN HE22 . 15520 1 361 . 1 1 35 35 GLN HG2 H 1 2.508 0.02 . 2 . . . . 33 GLN HG2 . 15520 1 362 . 1 1 35 35 GLN HG3 H 1 2.327 0.02 . 2 . . . . 33 GLN HG3 . 15520 1 363 . 1 1 35 35 GLN C C 13 178.284 0.10 . 1 . . . . 33 GLN C . 15520 1 364 . 1 1 35 35 GLN CA C 13 58.370 0.10 . 1 . . . . 33 GLN CA . 15520 1 365 . 1 1 35 35 GLN CB C 13 28.593 0.10 . 1 . . . . 33 GLN CB . 15520 1 366 . 1 1 35 35 GLN N N 15 120.974 0.10 . 1 . . . . 33 GLN N . 15520 1 367 . 1 1 36 36 LEU H H 1 8.453 0.02 . 1 . . . . 34 LEU H . 15520 1 368 . 1 1 36 36 LEU HA H 1 4.072 0.02 . 1 . . . . 34 LEU HA . 15520 1 369 . 1 1 36 36 LEU HB2 H 1 1.771 0.02 . 2 . . . . 34 LEU HB2 . 15520 1 370 . 1 1 36 36 LEU HB3 H 1 1.374 0.02 . 2 . . . . 34 LEU HB3 . 15520 1 371 . 1 1 36 36 LEU HD11 H 1 0.682 0.02 . 2 . . . . 34 LEU HD1 . 15520 1 372 . 1 1 36 36 LEU HD12 H 1 0.682 0.02 . 2 . . . . 34 LEU HD1 . 15520 1 373 . 1 1 36 36 LEU HD13 H 1 0.682 0.02 . 2 . . . . 34 LEU HD1 . 15520 1 374 . 1 1 36 36 LEU HD21 H 1 0.630 0.02 . 2 . . . . 34 LEU HD2 . 15520 1 375 . 1 1 36 36 LEU HD22 H 1 0.630 0.02 . 2 . . . . 34 LEU HD2 . 15520 1 376 . 1 1 36 36 LEU HD23 H 1 0.630 0.02 . 2 . . . . 34 LEU HD2 . 15520 1 377 . 1 1 36 36 LEU HG H 1 1.616 0.02 . 1 . . . . 34 LEU HG . 15520 1 378 . 1 1 36 36 LEU C C 13 178.846 0.10 . 1 . . . . 34 LEU C . 15520 1 379 . 1 1 36 36 LEU CA C 13 57.130 0.10 . 1 . . . . 34 LEU CA . 15520 1 380 . 1 1 36 36 LEU CB C 13 42.244 0.10 . 1 . . . . 34 LEU CB . 15520 1 381 . 1 1 36 36 LEU N N 15 120.766 0.10 . 1 . . . . 34 LEU N . 15520 1 382 . 1 1 37 37 SER H H 1 8.273 0.02 . 1 . . . . 35 SER H . 15520 1 383 . 1 1 37 37 SER HA H 1 4.168 0.02 . 1 . . . . 35 SER HA . 15520 1 384 . 1 1 37 37 SER HB2 H 1 3.955 0.02 . 2 . . . . 35 SER HB2 . 15520 1 385 . 1 1 37 37 SER HB3 H 1 3.908 0.02 . 2 . . . . 35 SER HB3 . 15520 1 386 . 1 1 37 37 SER C C 13 176.686 0.10 . 1 . . . . 35 SER C . 15520 1 387 . 1 1 37 37 SER CA C 13 60.931 0.10 . 1 . . . . 35 SER CA . 15520 1 388 . 1 1 37 37 SER CB C 13 63.232 0.10 . 1 . . . . 35 SER CB . 15520 1 389 . 1 1 37 37 SER N N 15 114.154 0.10 . 1 . . . . 35 SER N . 15520 1 390 . 1 1 38 38 SER H H 1 8.155 0.02 . 1 . . . . 36 SER H . 15520 1 391 . 1 1 38 38 SER HA H 1 4.343 0.02 . 1 . . . . 36 SER HA . 15520 1 392 . 1 1 38 38 SER HB2 H 1 3.965 0.02 . 2 . . . . 36 SER HB2 . 15520 1 393 . 1 1 38 38 SER HB3 H 1 3.995 0.02 . 2 . . . . 36 SER HB3 . 15520 1 394 . 1 1 38 38 SER C C 13 176.402 0.10 . 1 . . . . 36 SER C . 15520 1 395 . 1 1 38 38 SER CA C 13 60.478 0.10 . 1 . . . . 36 SER CA . 15520 1 396 . 1 1 38 38 SER CB C 13 63.414 0.10 . 1 . . . . 36 SER CB . 15520 1 397 . 1 1 38 38 SER N N 15 116.362 0.10 . 1 . . . . 36 SER N . 15520 1 398 . 1 1 39 39 GLU H H 1 8.370 0.02 . 1 . . . . 37 GLU H . 15520 1 399 . 1 1 39 39 GLU HA H 1 4.159 0.02 . 1 . . . . 37 GLU HA . 15520 1 400 . 1 1 39 39 GLU HB2 H 1 2.058 0.02 . 2 . . . . 37 GLU HB2 . 15520 1 401 . 1 1 39 39 GLU HB3 H 1 2.015 0.02 . 2 . . . . 37 GLU HB3 . 15520 1 402 . 1 1 39 39 GLU HG2 H 1 2.347 0.02 . 2 . . . . 37 GLU HG2 . 15520 1 403 . 1 1 39 39 GLU HG3 H 1 2.188 0.02 . 2 . . . . 37 GLU HG3 . 15520 1 404 . 1 1 39 39 GLU C C 13 177.817 0.10 . 1 . . . . 37 GLU C . 15520 1 405 . 1 1 39 39 GLU CA C 13 57.965 0.10 . 1 . . . . 37 GLU CA . 15520 1 406 . 1 1 39 39 GLU CB C 13 29.471 0.10 . 1 . . . . 37 GLU CB . 15520 1 407 . 1 1 39 39 GLU N N 15 121.649 0.10 . 1 . . . . 37 GLU N . 15520 1 408 . 1 1 40 40 LEU H H 1 7.896 0.02 . 1 . . . . 38 LEU H . 15520 1 409 . 1 1 40 40 LEU HA H 1 4.299 0.02 . 1 . . . . 38 LEU HA . 15520 1 410 . 1 1 40 40 LEU HB2 H 1 1.691 0.02 . 2 . . . . 38 LEU HB2 . 15520 1 411 . 1 1 40 40 LEU HB3 H 1 1.466 0.02 . 2 . . . . 38 LEU HB3 . 15520 1 412 . 1 1 40 40 LEU HD11 H 1 0.653 0.02 . 2 . . . . 38 LEU HD1 . 15520 1 413 . 1 1 40 40 LEU HD12 H 1 0.653 0.02 . 2 . . . . 38 LEU HD1 . 15520 1 414 . 1 1 40 40 LEU HD13 H 1 0.653 0.02 . 2 . . . . 38 LEU HD1 . 15520 1 415 . 1 1 40 40 LEU HD21 H 1 0.774 0.02 . 2 . . . . 38 LEU HD2 . 15520 1 416 . 1 1 40 40 LEU HD22 H 1 0.774 0.02 . 2 . . . . 38 LEU HD2 . 15520 1 417 . 1 1 40 40 LEU HD23 H 1 0.774 0.02 . 2 . . . . 38 LEU HD2 . 15520 1 418 . 1 1 40 40 LEU HG H 1 1.608 0.02 . 1 . . . . 38 LEU HG . 15520 1 419 . 1 1 40 40 LEU C C 13 177.993 0.10 . 1 . . . . 38 LEU C . 15520 1 420 . 1 1 40 40 LEU CA C 13 55.330 0.10 . 1 . . . . 38 LEU CA . 15520 1 421 . 1 1 40 40 LEU CB C 13 42.515 0.10 . 1 . . . . 38 LEU CB . 15520 1 422 . 1 1 40 40 LEU N N 15 117.573 0.10 . 1 . . . . 38 LEU N . 15520 1 423 . 1 1 41 41 GLY H H 1 7.888 0.02 . 1 . . . . 39 GLY H . 15520 1 424 . 1 1 41 41 GLY HA2 H 1 3.918 0.02 . 2 . . . . 39 GLY HA2 . 15520 1 425 . 1 1 41 41 GLY HA3 H 1 3.918 0.02 . 2 . . . . 39 GLY HA3 . 15520 1 426 . 1 1 41 41 GLY C C 13 174.831 0.10 . 1 . . . . 39 GLY C . 15520 1 427 . 1 1 41 41 GLY CA C 13 46.229 0.10 . 1 . . . . 39 GLY CA . 15520 1 428 . 1 1 41 41 GLY N N 15 108.639 0.10 . 1 . . . . 39 GLY N . 15520 1 429 . 1 1 42 42 LEU H H 1 7.695 0.02 . 1 . . . . 40 LEU H . 15520 1 430 . 1 1 42 42 LEU HA H 1 4.429 0.02 . 1 . . . . 40 LEU HA . 15520 1 431 . 1 1 42 42 LEU HB2 H 1 1.464 0.02 . 2 . . . . 40 LEU HB2 . 15520 1 432 . 1 1 42 42 LEU HB3 H 1 1.464 0.02 . 2 . . . . 40 LEU HB3 . 15520 1 433 . 1 1 42 42 LEU HD11 H 1 0.578 0.02 . 2 . . . . 40 LEU HD1 . 15520 1 434 . 1 1 42 42 LEU HD12 H 1 0.578 0.02 . 2 . . . . 40 LEU HD1 . 15520 1 435 . 1 1 42 42 LEU HD13 H 1 0.578 0.02 . 2 . . . . 40 LEU HD1 . 15520 1 436 . 1 1 42 42 LEU HD21 H 1 0.685 0.02 . 2 . . . . 40 LEU HD2 . 15520 1 437 . 1 1 42 42 LEU HD22 H 1 0.685 0.02 . 2 . . . . 40 LEU HD2 . 15520 1 438 . 1 1 42 42 LEU HD23 H 1 0.685 0.02 . 2 . . . . 40 LEU HD2 . 15520 1 439 . 1 1 42 42 LEU C C 13 177.234 0.10 . 1 . . . . 40 LEU C . 15520 1 440 . 1 1 42 42 LEU CA C 13 54.536 0.10 . 1 . . . . 40 LEU CA . 15520 1 441 . 1 1 42 42 LEU CB C 13 43.214 0.10 . 1 . . . . 40 LEU CB . 15520 1 442 . 1 1 42 42 LEU N N 15 119.377 0.10 . 1 . . . . 40 LEU N . 15520 1 443 . 1 1 43 43 ASN H H 1 8.942 0.02 . 1 . . . . 41 ASN H . 15520 1 444 . 1 1 43 43 ASN HA H 1 5.016 0.02 . 1 . . . . 41 ASN HA . 15520 1 445 . 1 1 43 43 ASN HB2 H 1 2.885 0.02 . 2 . . . . 41 ASN HB2 . 15520 1 446 . 1 1 43 43 ASN HB3 H 1 3.140 0.02 . 2 . . . . 41 ASN HB3 . 15520 1 447 . 1 1 43 43 ASN HD21 H 1 7.617 0.02 . 2 . . . . 41 ASN HD21 . 15520 1 448 . 1 1 43 43 ASN HD22 H 1 7.006 0.02 . 2 . . . . 41 ASN HD22 . 15520 1 449 . 1 1 43 43 ASN C C 13 175.728 0.10 . 1 . . . . 41 ASN C . 15520 1 450 . 1 1 43 43 ASN CA C 13 52.413 0.10 . 1 . . . . 41 ASN CA . 15520 1 451 . 1 1 43 43 ASN CB C 13 39.108 0.10 . 1 . . . . 41 ASN CB . 15520 1 452 . 1 1 43 43 ASN N N 15 119.548 0.10 . 1 . . . . 41 ASN N . 15520 1 453 . 1 1 44 44 GLU H H 1 8.618 0.02 . 1 . . . . 42 GLU H . 15520 1 454 . 1 1 44 44 GLU HA H 1 3.969 0.02 . 1 . . . . 42 GLU HA . 15520 1 455 . 1 1 44 44 GLU HB2 H 1 2.055 0.02 . 2 . . . . 42 GLU HB2 . 15520 1 456 . 1 1 44 44 GLU HB3 H 1 2.055 0.02 . 2 . . . . 42 GLU HB3 . 15520 1 457 . 1 1 44 44 GLU HG2 H 1 2.316 0.02 . 2 . . . . 42 GLU HG2 . 15520 1 458 . 1 1 44 44 GLU HG3 H 1 2.387 0.02 . 2 . . . . 42 GLU HG3 . 15520 1 459 . 1 1 44 44 GLU C C 13 178.211 0.10 . 1 . . . . 42 GLU C . 15520 1 460 . 1 1 44 44 GLU CA C 13 59.610 0.10 . 1 . . . . 42 GLU CA . 15520 1 461 . 1 1 44 44 GLU CB C 13 29.440 0.10 . 1 . . . . 42 GLU CB . 15520 1 462 . 1 1 44 44 GLU N N 15 119.116 0.10 . 1 . . . . 42 GLU N . 15520 1 463 . 1 1 45 45 ALA H H 1 8.335 0.02 . 1 . . . . 43 ALA H . 15520 1 464 . 1 1 45 45 ALA HA H 1 4.154 0.02 . 1 . . . . 43 ALA HA . 15520 1 465 . 1 1 45 45 ALA HB1 H 1 1.473 0.02 . 1 . . . . 43 ALA HB . 15520 1 466 . 1 1 45 45 ALA HB2 H 1 1.473 0.02 . 1 . . . . 43 ALA HB . 15520 1 467 . 1 1 45 45 ALA HB3 H 1 1.473 0.02 . 1 . . . . 43 ALA HB . 15520 1 468 . 1 1 45 45 ALA C C 13 180.628 0.10 . 1 . . . . 43 ALA C . 15520 1 469 . 1 1 45 45 ALA CA C 13 54.905 0.10 . 1 . . . . 43 ALA CA . 15520 1 470 . 1 1 45 45 ALA CB C 13 18.242 0.10 . 1 . . . . 43 ALA CB . 15520 1 471 . 1 1 45 45 ALA N N 15 122.636 0.10 . 1 . . . . 43 ALA N . 15520 1 472 . 1 1 46 46 GLN H H 1 8.417 0.02 . 1 . . . . 44 GLN H . 15520 1 473 . 1 1 46 46 GLN HA H 1 4.083 0.02 . 1 . . . . 44 GLN HA . 15520 1 474 . 1 1 46 46 GLN HB2 H 1 2.258 0.02 . 2 . . . . 44 GLN HB2 . 15520 1 475 . 1 1 46 46 GLN HB3 H 1 1.997 0.02 . 2 . . . . 44 GLN HB3 . 15520 1 476 . 1 1 46 46 GLN HE21 H 1 6.916 0.02 . 2 . . . . 44 GLN HE21 . 15520 1 477 . 1 1 46 46 GLN HE22 H 1 7.554 0.02 . 2 . . . . 44 GLN HE22 . 15520 1 478 . 1 1 46 46 GLN HG2 H 1 2.565 0.02 . 2 . . . . 44 GLN HG2 . 15520 1 479 . 1 1 46 46 GLN HG3 H 1 2.368 0.02 . 2 . . . . 44 GLN HG3 . 15520 1 480 . 1 1 46 46 GLN C C 13 179.095 0.10 . 1 . . . . 44 GLN C . 15520 1 481 . 1 1 46 46 GLN CA C 13 57.976 0.10 . 1 . . . . 44 GLN CA . 15520 1 482 . 1 1 46 46 GLN CB C 13 29.031 0.10 . 1 . . . . 44 GLN CB . 15520 1 483 . 1 1 46 46 GLN N N 15 117.803 0.10 . 1 . . . . 44 GLN N . 15520 1 484 . 1 1 47 47 ILE H H 1 8.421 0.02 . 1 . . . . 45 ILE H . 15520 1 485 . 1 1 47 47 ILE HA H 1 3.798 0.02 . 1 . . . . 45 ILE HA . 15520 1 486 . 1 1 47 47 ILE HB H 1 1.930 0.02 . 1 . . . . 45 ILE HB . 15520 1 487 . 1 1 47 47 ILE HD11 H 1 0.722 0.02 . 1 . . . . 45 ILE HD1 . 15520 1 488 . 1 1 47 47 ILE HD12 H 1 0.722 0.02 . 1 . . . . 45 ILE HD1 . 15520 1 489 . 1 1 47 47 ILE HD13 H 1 0.722 0.02 . 1 . . . . 45 ILE HD1 . 15520 1 490 . 1 1 47 47 ILE HG12 H 1 1.618 0.02 . 1 . . . . 45 ILE HG11 . 15520 1 491 . 1 1 47 47 ILE HG13 H 1 0.976 0.02 . 1 . . . . 45 ILE HG12 . 15520 1 492 . 1 1 47 47 ILE HG21 H 1 0.977 0.02 . 1 . . . . 45 ILE HG2 . 15520 1 493 . 1 1 47 47 ILE HG22 H 1 0.977 0.02 . 1 . . . . 45 ILE HG2 . 15520 1 494 . 1 1 47 47 ILE HG23 H 1 0.977 0.02 . 1 . . . . 45 ILE HG2 . 15520 1 495 . 1 1 47 47 ILE C C 13 177.354 0.10 . 1 . . . . 45 ILE C . 15520 1 496 . 1 1 47 47 ILE CA C 13 64.342 0.10 . 1 . . . . 45 ILE CA . 15520 1 497 . 1 1 47 47 ILE CB C 13 37.813 0.10 . 1 . . . . 45 ILE CB . 15520 1 498 . 1 1 47 47 ILE N N 15 122.319 0.10 . 1 . . . . 45 ILE N . 15520 1 499 . 1 1 48 48 LYS H H 1 7.965 0.02 . 1 . . . . 46 LYS H . 15520 1 500 . 1 1 48 48 LYS HA H 1 4.199 0.02 . 1 . . . . 46 LYS HA . 15520 1 501 . 1 1 48 48 LYS HB2 H 1 1.928 0.02 . 2 . . . . 46 LYS HB2 . 15520 1 502 . 1 1 48 48 LYS HB3 H 1 1.928 0.02 . 2 . . . . 46 LYS HB3 . 15520 1 503 . 1 1 48 48 LYS HD2 H 1 1.703 0.02 . 2 . . . . 46 LYS HD2 . 15520 1 504 . 1 1 48 48 LYS HD3 H 1 1.703 0.02 . 2 . . . . 46 LYS HD3 . 15520 1 505 . 1 1 48 48 LYS HE2 H 1 2.956 0.02 . 2 . . . . 46 LYS HE2 . 15520 1 506 . 1 1 48 48 LYS HE3 H 1 2.956 0.02 . 2 . . . . 46 LYS HE3 . 15520 1 507 . 1 1 48 48 LYS HG2 H 1 1.401 0.02 . 2 . . . . 46 LYS HG2 . 15520 1 508 . 1 1 48 48 LYS HG3 H 1 1.611 0.02 . 2 . . . . 46 LYS HG3 . 15520 1 509 . 1 1 48 48 LYS C C 13 179.230 0.10 . 1 . . . . 46 LYS C . 15520 1 510 . 1 1 48 48 LYS CA C 13 59.514 0.10 . 1 . . . . 46 LYS CA . 15520 1 511 . 1 1 48 48 LYS CB C 13 32.543 0.10 . 1 . . . . 46 LYS CB . 15520 1 512 . 1 1 48 48 LYS N N 15 120.678 0.10 . 1 . . . . 46 LYS N . 15520 1 513 . 1 1 49 49 ILE H H 1 7.629 0.02 . 1 . . . . 47 ILE H . 15520 1 514 . 1 1 49 49 ILE HA H 1 3.887 0.02 . 1 . . . . 47 ILE HA . 15520 1 515 . 1 1 49 49 ILE HB H 1 1.928 0.02 . 1 . . . . 47 ILE HB . 15520 1 516 . 1 1 49 49 ILE HD11 H 1 0.874 0.02 . 1 . . . . 47 ILE HD1 . 15520 1 517 . 1 1 49 49 ILE HD12 H 1 0.874 0.02 . 1 . . . . 47 ILE HD1 . 15520 1 518 . 1 1 49 49 ILE HD13 H 1 0.874 0.02 . 1 . . . . 47 ILE HD1 . 15520 1 519 . 1 1 49 49 ILE HG12 H 1 1.249 0.02 . 1 . . . . 47 ILE HG11 . 15520 1 520 . 1 1 49 49 ILE HG13 H 1 1.636 0.02 . 1 . . . . 47 ILE HG12 . 15520 1 521 . 1 1 49 49 ILE HG21 H 1 0.918 0.02 . 1 . . . . 47 ILE HG2 . 15520 1 522 . 1 1 49 49 ILE HG22 H 1 0.918 0.02 . 1 . . . . 47 ILE HG2 . 15520 1 523 . 1 1 49 49 ILE HG23 H 1 0.918 0.02 . 1 . . . . 47 ILE HG2 . 15520 1 524 . 1 1 49 49 ILE C C 13 177.621 0.10 . 1 . . . . 47 ILE C . 15520 1 525 . 1 1 49 49 ILE CA C 13 63.685 0.10 . 1 . . . . 47 ILE CA . 15520 1 526 . 1 1 49 49 ILE CB C 13 38.250 0.10 . 1 . . . . 47 ILE CB . 15520 1 527 . 1 1 49 49 ILE N N 15 119.532 0.10 . 1 . . . . 47 ILE N . 15520 1 528 . 1 1 50 50 TRP H H 1 8.317 0.02 . 1 . . . . 48 TRP H . 15520 1 529 . 1 1 50 50 TRP HA H 1 4.258 0.02 . 1 . . . . 48 TRP HA . 15520 1 530 . 1 1 50 50 TRP HB2 H 1 3.357 0.02 . 2 . . . . 48 TRP HB2 . 15520 1 531 . 1 1 50 50 TRP HB3 H 1 3.205 0.02 . 2 . . . . 48 TRP HB3 . 15520 1 532 . 1 1 50 50 TRP HD1 H 1 6.897 0.02 . 1 . . . . 48 TRP HD1 . 15520 1 533 . 1 1 50 50 TRP HE1 H 1 10.087 0.02 . 1 . . . . 48 TRP HE1 . 15520 1 534 . 1 1 50 50 TRP HE3 H 1 7.162 0.02 . 1 . . . . 48 TRP HE3 . 15520 1 535 . 1 1 50 50 TRP HH2 H 1 7.046 0.02 . 1 . . . . 48 TRP HH2 . 15520 1 536 . 1 1 50 50 TRP HZ2 H 1 7.347 0.02 . 1 . . . . 48 TRP HZ2 . 15520 1 537 . 1 1 50 50 TRP HZ3 H 1 6.813 0.02 . 1 . . . . 48 TRP HZ3 . 15520 1 538 . 1 1 50 50 TRP C C 13 178.668 0.10 . 1 . . . . 48 TRP C . 15520 1 539 . 1 1 50 50 TRP CA C 13 60.559 0.10 . 1 . . . . 48 TRP CA . 15520 1 540 . 1 1 50 50 TRP CB C 13 29.274 0.10 . 1 . . . . 48 TRP CB . 15520 1 541 . 1 1 50 50 TRP N N 15 122.900 0.10 . 1 . . . . 48 TRP N . 15520 1 542 . 1 1 51 51 PHE H H 1 8.507 0.02 . 1 . . . . 49 PHE H . 15520 1 543 . 1 1 51 51 PHE HA H 1 4.258 0.02 . 1 . . . . 49 PHE HA . 15520 1 544 . 1 1 51 51 PHE HB2 H 1 3.219 0.02 . 2 . . . . 49 PHE HB2 . 15520 1 545 . 1 1 51 51 PHE HB3 H 1 3.169 0.02 . 2 . . . . 49 PHE HB3 . 15520 1 546 . 1 1 51 51 PHE HD1 H 1 7.421 0.02 . 3 . . . . 49 PHE HD1 . 15520 1 547 . 1 1 51 51 PHE HD2 H 1 7.421 0.02 . 3 . . . . 49 PHE HD2 . 15520 1 548 . 1 1 51 51 PHE HE1 H 1 7.342 0.02 . 3 . . . . 49 PHE HE1 . 15520 1 549 . 1 1 51 51 PHE HE2 H 1 7.342 0.02 . 3 . . . . 49 PHE HE2 . 15520 1 550 . 1 1 51 51 PHE HZ H 1 7.255 0.02 . 1 . . . . 49 PHE HZ . 15520 1 551 . 1 1 51 51 PHE C C 13 177.625 0.10 . 1 . . . . 49 PHE C . 15520 1 552 . 1 1 51 51 PHE CA C 13 60.586 0.10 . 1 . . . . 49 PHE CA . 15520 1 553 . 1 1 51 51 PHE CB C 13 39.435 0.10 . 1 . . . . 49 PHE CB . 15520 1 554 . 1 1 51 51 PHE N N 15 117.838 0.10 . 1 . . . . 49 PHE N . 15520 1 555 . 1 1 52 52 GLN H H 1 8.188 0.02 . 1 . . . . 50 GLN H . 15520 1 556 . 1 1 52 52 GLN HA H 1 4.089 0.02 . 1 . . . . 50 GLN HA . 15520 1 557 . 1 1 52 52 GLN HB2 H 1 2.202 0.02 . 2 . . . . 50 GLN HB2 . 15520 1 558 . 1 1 52 52 GLN HB3 H 1 2.146 0.02 . 2 . . . . 50 GLN HB3 . 15520 1 559 . 1 1 52 52 GLN HE21 H 1 7.007 0.02 . 2 . . . . 50 GLN HE21 . 15520 1 560 . 1 1 52 52 GLN HE22 H 1 7.658 0.02 . 2 . . . . 50 GLN HE22 . 15520 1 561 . 1 1 52 52 GLN HG2 H 1 2.431 0.02 . 2 . . . . 50 GLN HG2 . 15520 1 562 . 1 1 52 52 GLN HG3 H 1 2.500 0.02 . 2 . . . . 50 GLN HG3 . 15520 1 563 . 1 1 52 52 GLN C C 13 177.599 0.10 . 1 . . . . 50 GLN C . 15520 1 564 . 1 1 52 52 GLN CA C 13 57.855 0.10 . 1 . . . . 50 GLN CA . 15520 1 565 . 1 1 52 52 GLN CB C 13 28.817 0.10 . 1 . . . . 50 GLN CB . 15520 1 566 . 1 1 52 52 GLN N N 15 120.112 0.10 . 1 . . . . 50 GLN N . 15520 1 567 . 1 1 53 53 ASN H H 1 8.686 0.02 . 1 . . . . 51 ASN H . 15520 1 568 . 1 1 53 53 ASN HA H 1 4.845 0.02 . 1 . . . . 51 ASN HA . 15520 1 569 . 1 1 53 53 ASN HB2 H 1 2.764 0.02 . 2 . . . . 51 ASN HB2 . 15520 1 570 . 1 1 53 53 ASN HB3 H 1 2.764 0.02 . 2 . . . . 51 ASN HB3 . 15520 1 571 . 1 1 53 53 ASN HD21 H 1 7.021 0.02 . 2 . . . . 51 ASN HD21 . 15520 1 572 . 1 1 53 53 ASN HD22 H 1 7.675 0.02 . 2 . . . . 51 ASN HD22 . 15520 1 573 . 1 1 53 53 ASN C C 13 176.434 0.10 . 1 . . . . 51 ASN C . 15520 1 574 . 1 1 53 53 ASN CA C 13 54.599 0.10 . 1 . . . . 51 ASN CA . 15520 1 575 . 1 1 53 53 ASN CB C 13 38.668 0.10 . 1 . . . . 51 ASN CB . 15520 1 576 . 1 1 53 53 ASN N N 15 118.685 0.10 . 1 . . . . 51 ASN N . 15520 1 577 . 1 1 54 54 LYS H H 1 7.978 0.02 . 1 . . . . 52 LYS H . 15520 1 578 . 1 1 54 54 LYS HA H 1 4.037 0.02 . 1 . . . . 52 LYS HA . 15520 1 579 . 1 1 54 54 LYS HB2 H 1 1.650 0.02 . 2 . . . . 52 LYS HB2 . 15520 1 580 . 1 1 54 54 LYS HB3 H 1 1.497 0.02 . 2 . . . . 52 LYS HB3 . 15520 1 581 . 1 1 54 54 LYS HD2 H 1 1.404 0.02 . 2 . . . . 52 LYS HD2 . 15520 1 582 . 1 1 54 54 LYS HD3 H 1 1.404 0.02 . 2 . . . . 52 LYS HD3 . 15520 1 583 . 1 1 54 54 LYS HE2 H 1 2.768 0.02 . 2 . . . . 52 LYS HE2 . 15520 1 584 . 1 1 54 54 LYS HE3 H 1 2.704 0.02 . 2 . . . . 52 LYS HE3 . 15520 1 585 . 1 1 54 54 LYS HG2 H 1 1.120 0.02 . 2 . . . . 52 LYS HG2 . 15520 1 586 . 1 1 54 54 LYS HG3 H 1 1.120 0.02 . 2 . . . . 52 LYS HG3 . 15520 1 587 . 1 1 54 54 LYS C C 13 177.610 0.10 . 1 . . . . 52 LYS C . 15520 1 588 . 1 1 54 54 LYS CA C 13 57.130 0.10 . 1 . . . . 52 LYS CA . 15520 1 589 . 1 1 54 54 LYS CB C 13 32.356 0.10 . 1 . . . . 52 LYS CB . 15520 1 590 . 1 1 54 54 LYS N N 15 120.948 0.10 . 1 . . . . 52 LYS N . 15520 1 591 . 1 1 55 55 ARG H H 1 8.063 0.02 . 1 . . . . 53 ARG H . 15520 1 592 . 1 1 55 55 ARG HA H 1 4.183 0.02 . 1 . . . . 53 ARG HA . 15520 1 593 . 1 1 55 55 ARG HB2 H 1 1.766 0.02 . 2 . . . . 53 ARG HB2 . 15520 1 594 . 1 1 55 55 ARG HB3 H 1 1.833 0.02 . 2 . . . . 53 ARG HB3 . 15520 1 595 . 1 1 55 55 ARG HD2 H 1 3.132 0.02 . 2 . . . . 53 ARG HD2 . 15520 1 596 . 1 1 55 55 ARG HD3 H 1 3.132 0.02 . 2 . . . . 53 ARG HD3 . 15520 1 597 . 1 1 55 55 ARG HE H 1 7.288 0.02 . 1 . . . . 53 ARG HE . 15520 1 598 . 1 1 55 55 ARG HG2 H 1 1.680 0.02 . 2 . . . . 53 ARG HG2 . 15520 1 599 . 1 1 55 55 ARG HG3 H 1 1.574 0.02 . 2 . . . . 53 ARG HG3 . 15520 1 600 . 1 1 55 55 ARG C C 13 176.790 0.10 . 1 . . . . 53 ARG C . 15520 1 601 . 1 1 55 55 ARG CA C 13 56.782 0.10 . 1 . . . . 53 ARG CA . 15520 1 602 . 1 1 55 55 ARG CB C 13 30.594 0.10 . 1 . . . . 53 ARG CB . 15520 1 603 . 1 1 55 55 ARG N N 15 120.362 0.10 . 1 . . . . 53 ARG N . 15520 1 604 . 1 1 56 56 ALA H H 1 8.073 0.02 . 1 . . . . 54 ALA H . 15520 1 605 . 1 1 56 56 ALA HA H 1 4.234 0.02 . 1 . . . . 54 ALA HA . 15520 1 606 . 1 1 56 56 ALA HB1 H 1 1.407 0.02 . 1 . . . . 54 ALA HB . 15520 1 607 . 1 1 56 56 ALA HB2 H 1 1.407 0.02 . 1 . . . . 54 ALA HB . 15520 1 608 . 1 1 56 56 ALA HB3 H 1 1.407 0.02 . 1 . . . . 54 ALA HB . 15520 1 609 . 1 1 56 56 ALA C C 13 178.063 0.10 . 1 . . . . 54 ALA C . 15520 1 610 . 1 1 56 56 ALA CA C 13 52.841 0.10 . 1 . . . . 54 ALA CA . 15520 1 611 . 1 1 56 56 ALA CB C 13 19.189 0.10 . 1 . . . . 54 ALA CB . 15520 1 612 . 1 1 56 56 ALA N N 15 123.975 0.10 . 1 . . . . 54 ALA N . 15520 1 613 . 1 1 57 57 LYS H H 1 8.195 0.02 . 1 . . . . 55 LYS H . 15520 1 614 . 1 1 57 57 LYS HA H 1 4.258 0.02 . 1 . . . . 55 LYS HA . 15520 1 615 . 1 1 57 57 LYS HB2 H 1 1.834 0.02 . 2 . . . . 55 LYS HB2 . 15520 1 616 . 1 1 57 57 LYS HB3 H 1 1.755 0.02 . 2 . . . . 55 LYS HB3 . 15520 1 617 . 1 1 57 57 LYS HD2 H 1 1.673 0.02 . 2 . . . . 55 LYS HD2 . 15520 1 618 . 1 1 57 57 LYS HD3 H 1 1.673 0.02 . 2 . . . . 55 LYS HD3 . 15520 1 619 . 1 1 57 57 LYS HE2 H 1 2.986 0.02 . 2 . . . . 55 LYS HE2 . 15520 1 620 . 1 1 57 57 LYS HE3 H 1 2.986 0.02 . 2 . . . . 55 LYS HE3 . 15520 1 621 . 1 1 57 57 LYS HG2 H 1 1.410 0.02 . 2 . . . . 55 LYS HG2 . 15520 1 622 . 1 1 57 57 LYS HG3 H 1 1.482 0.02 . 2 . . . . 55 LYS HG3 . 15520 1 623 . 1 1 57 57 LYS C C 13 176.900 0.10 . 1 . . . . 55 LYS C . 15520 1 624 . 1 1 57 57 LYS CA C 13 56.409 0.10 . 1 . . . . 55 LYS CA . 15520 1 625 . 1 1 57 57 LYS CB C 13 32.883 0.10 . 1 . . . . 55 LYS CB . 15520 1 626 . 1 1 57 57 LYS N N 15 120.409 0.10 . 1 . . . . 55 LYS N . 15520 1 627 . 1 1 58 58 ILE H H 1 8.147 0.02 . 1 . . . . 56 ILE H . 15520 1 628 . 1 1 58 58 ILE HA H 1 4.097 0.02 . 1 . . . . 56 ILE HA . 15520 1 629 . 1 1 58 58 ILE HB H 1 1.840 0.02 . 1 . . . . 56 ILE HB . 15520 1 630 . 1 1 58 58 ILE HD11 H 1 0.860 0.02 . 1 . . . . 56 ILE HD1 . 15520 1 631 . 1 1 58 58 ILE HD12 H 1 0.860 0.02 . 1 . . . . 56 ILE HD1 . 15520 1 632 . 1 1 58 58 ILE HD13 H 1 0.860 0.02 . 1 . . . . 56 ILE HD1 . 15520 1 633 . 1 1 58 58 ILE HG12 H 1 1.506 0.02 . 1 . . . . 56 ILE HG11 . 15520 1 634 . 1 1 58 58 ILE HG13 H 1 1.203 0.02 . 1 . . . . 56 ILE HG12 . 15520 1 635 . 1 1 58 58 ILE HG21 H 1 0.901 0.02 . 1 . . . . 56 ILE HG2 . 15520 1 636 . 1 1 58 58 ILE HG22 H 1 0.901 0.02 . 1 . . . . 56 ILE HG2 . 15520 1 637 . 1 1 58 58 ILE HG23 H 1 0.901 0.02 . 1 . . . . 56 ILE HG2 . 15520 1 638 . 1 1 58 58 ILE C C 13 176.348 0.10 . 1 . . . . 56 ILE C . 15520 1 639 . 1 1 58 58 ILE CA C 13 61.153 0.10 . 1 . . . . 56 ILE CA . 15520 1 640 . 1 1 58 58 ILE CB C 13 38.660 0.10 . 1 . . . . 56 ILE CB . 15520 1 641 . 1 1 58 58 ILE N N 15 122.618 0.10 . 1 . . . . 56 ILE N . 15520 1 642 . 1 1 59 59 LYS H H 1 8.526 0.02 . 1 . . . . 57 LYS H . 15520 1 643 . 1 1 59 59 LYS HA H 1 4.323 0.02 . 1 . . . . 57 LYS HA . 15520 1 644 . 1 1 59 59 LYS HB2 H 1 1.836 0.02 . 2 . . . . 57 LYS HB2 . 15520 1 645 . 1 1 59 59 LYS HB3 H 1 1.774 0.02 . 2 . . . . 57 LYS HB3 . 15520 1 646 . 1 1 59 59 LYS HE2 H 1 3.004 0.02 . 2 . . . . 57 LYS HE2 . 15520 1 647 . 1 1 59 59 LYS HE3 H 1 3.004 0.02 . 2 . . . . 57 LYS HE3 . 15520 1 648 . 1 1 59 59 LYS HG2 H 1 1.468 0.02 . 2 . . . . 57 LYS HG2 . 15520 1 649 . 1 1 59 59 LYS HG3 H 1 1.421 0.02 . 2 . . . . 57 LYS HG3 . 15520 1 650 . 1 1 59 59 LYS C C 13 176.420 0.10 . 1 . . . . 57 LYS C . 15520 1 651 . 1 1 59 59 LYS CA C 13 56.347 0.10 . 1 . . . . 57 LYS CA . 15520 1 652 . 1 1 59 59 LYS CB C 13 33.234 0.10 . 1 . . . . 57 LYS CB . 15520 1 653 . 1 1 59 59 LYS N N 15 126.915 0.10 . 1 . . . . 57 LYS N . 15520 1 654 . 1 1 60 60 LYS H H 1 8.601 0.02 . 1 . . . . 58 LYS H . 15520 1 655 . 1 1 60 60 LYS HA H 1 4.323 0.02 . 1 . . . . 58 LYS HA . 15520 1 656 . 1 1 60 60 LYS HB2 H 1 1.889 0.02 . 2 . . . . 58 LYS HB2 . 15520 1 657 . 1 1 60 60 LYS HB3 H 1 1.782 0.02 . 2 . . . . 58 LYS HB3 . 15520 1 658 . 1 1 60 60 LYS HD2 H 1 1.697 0.02 . 2 . . . . 58 LYS HD2 . 15520 1 659 . 1 1 60 60 LYS HD3 H 1 1.697 0.02 . 2 . . . . 58 LYS HD3 . 15520 1 660 . 1 1 60 60 LYS HE2 H 1 3.005 0.02 . 2 . . . . 58 LYS HE2 . 15520 1 661 . 1 1 60 60 LYS HE3 H 1 3.005 0.02 . 2 . . . . 58 LYS HE3 . 15520 1 662 . 1 1 60 60 LYS HG2 H 1 1.473 0.02 . 2 . . . . 58 LYS HG2 . 15520 1 663 . 1 1 60 60 LYS HG3 H 1 1.473 0.02 . 2 . . . . 58 LYS HG3 . 15520 1 664 . 1 1 60 60 LYS C C 13 176.023 0.10 . 1 . . . . 58 LYS C . 15520 1 665 . 1 1 60 60 LYS CA C 13 56.501 0.10 . 1 . . . . 58 LYS CA . 15520 1 666 . 1 1 60 60 LYS CB C 13 33.219 0.10 . 1 . . . . 58 LYS CB . 15520 1 667 . 1 1 60 60 LYS N N 15 124.999 0.10 . 1 . . . . 58 LYS N . 15520 1 668 . 1 1 61 61 SER H H 1 8.153 0.02 . 1 . . . . 59 SER H . 15520 1 669 . 1 1 61 61 SER HA H 1 4.261 0.02 . 1 . . . . 59 SER HA . 15520 1 670 . 1 1 61 61 SER HB2 H 1 3.860 0.02 . 2 . . . . 59 SER HB2 . 15520 1 671 . 1 1 61 61 SER HB3 H 1 3.860 0.02 . 2 . . . . 59 SER HB3 . 15520 1 672 . 1 1 61 61 SER C C 13 178.833 0.10 . 1 . . . . 59 SER C . 15520 1 673 . 1 1 61 61 SER CA C 13 60.043 0.10 . 1 . . . . 59 SER CA . 15520 1 674 . 1 1 61 61 SER CB C 13 64.696 0.10 . 1 . . . . 59 SER CB . 15520 1 675 . 1 1 61 61 SER N N 15 123.497 0.10 . 1 . . . . 59 SER N . 15520 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 15520 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 5 '3D HNHA' . . . 15520 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 2 $SPARKY . . 15520 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 ASP H H 1 . . 1 1 2 2 ASP HA H 1 . 7.6 . . 0.5 . . 1 0 ASP H 1 0 ASP HA . 15520 1 2 3JHNHA . 1 1 3 3 GLU H H 1 . . 1 1 3 3 GLU HA H 1 . 6.2 . . 0.5 . . 1 1 GLU H 1 1 GLU HA . 15520 1 3 3JHNHA . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS HA H 1 . 7.8 . . 0.5 . . 1 2 LYS H 1 2 LYS HA . 15520 1 4 3JHNHA . 1 1 5 5 ARG H H 1 . . 1 1 5 5 ARG HA H 1 . 7.3 . . 0.5 . . 1 3 ARG H 1 3 ARG HA . 15520 1 5 3JHNHA . 1 1 7 7 ARG H H 1 . . 1 1 7 7 ARG HA H 1 . 6.8 . . 0.5 . . 1 5 ARG H 1 5 ARG HA . 15520 1 6 3JHNHA . 1 1 8 8 THR H H 1 . . 1 1 8 8 THR HA H 1 . 8.2 . . 0.5 . . 1 6 THR H 1 6 THR HA . 15520 1 7 3JHNHA . 1 1 9 9 ALA H H 1 . . 1 1 9 9 ALA HA H 1 . 6.8 . . 0.5 . . 1 7 ALA H 1 7 ALA HA . 15520 1 8 3JHNHA . 1 1 10 10 PHE H H 1 . . 1 1 10 10 PHE HA H 1 . 6.8 . . 0.5 . . 1 8 PHE H 1 8 PHE HA . 15520 1 9 3JHNHA . 1 1 11 11 SER H H 1 . . 1 1 11 11 SER HA H 1 . 6.8 . . 0.5 . . 1 9 SER H 1 9 SER HA . 15520 1 10 3JHNHA . 1 1 12 12 SER H H 1 . . 1 1 12 12 SER HA H 1 . 4.0 . . 0.5 . . 1 10 SER H 1 10 SER HA . 15520 1 11 3JHNHA . 1 1 13 13 GLU H H 1 . . 1 1 13 13 GLU HA H 1 . 5.0 . . 0.5 . . 1 11 GLU H 1 11 GLU HA . 15520 1 12 3JHNHA . 1 1 14 14 GLN H H 1 . . 1 1 14 14 GLN HA H 1 . 5.8 . . 0.5 . . 1 12 GLN H 1 12 GLN HA . 15520 1 13 3JHNHA . 1 1 15 15 LEU H H 1 . . 1 1 15 15 LEU HA H 1 . 5.1 . . 0.5 . . 1 13 LEU H 1 13 LEU HA . 15520 1 14 3JHNHA . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA HA H 1 . 4.8 . . 0.5 . . 1 14 ALA H 1 14 ALA HA . 15520 1 15 3JHNHA . 1 1 17 17 ARG H H 1 . . 1 1 17 17 ARG HA H 1 . 5.8 . . 0.5 . . 1 15 ARG H 1 15 ARG HA . 15520 1 16 3JHNHA . 1 1 19 19 LYS H H 1 . . 1 1 19 19 LYS HA H 1 . 4.9 . . 0.5 . . 1 17 LYS H 1 17 LYS HA . 15520 1 17 3JHNHA . 1 1 20 20 ARG H H 1 . . 1 1 20 20 ARG HA H 1 . 5.6 . . 0.5 . . 1 18 ARG H 1 18 ARG HA . 15520 1 18 3JHNHA . 1 1 22 22 PHE H H 1 . . 1 1 22 22 PHE HA H 1 . 5.7 . . 0.5 . . 1 20 PHE H 1 20 PHE HA . 15520 1 19 3JHNHA . 1 1 23 23 ASN H H 1 . . 1 1 23 23 ASN HA H 1 . 6.0 . . 0.5 . . 1 21 ASN H 1 21 ASN HA . 15520 1 20 3JHNHA . 1 1 25 25 ASN H H 1 . . 1 1 25 25 ASN HA H 1 . 6.1 . . 0.5 . . 1 23 ASN H 1 23 ASN HA . 15520 1 21 3JHNHA . 1 1 26 26 ARG H H 1 . . 1 1 26 26 ARG HA H 1 . 6.2 . . 0.5 . . 1 24 ARG H 1 24 ARG HA . 15520 1 22 3JHNHA . 1 1 27 27 TYR H H 1 . . 1 1 27 27 TYR HA H 1 . 6.2 . . 0.5 . . 1 25 TYR H 1 25 TYR HA . 15520 1 23 3JHNHA . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU HA H 1 . 6.7 . . 0.5 . . 1 26 LEU H 1 26 LEU HA . 15520 1 24 3JHNHA . 1 1 29 29 THR H H 1 . . 1 1 29 29 THR HA H 1 . 6.4 . . 0.5 . . 1 27 THR H 1 27 THR HA . 15520 1 25 3JHNHA . 1 1 34 34 GLN H H 1 . . 1 1 34 34 GLN HA H 1 . 5.4 . . 0.5 . . 1 32 GLN H 1 32 GLN HA . 15520 1 26 3JHNHA . 1 1 35 35 GLN H H 1 . . 1 1 35 35 GLN HA H 1 . 5.9 . . 0.5 . . 1 33 GLN H 1 33 GLN HA . 15520 1 27 3JHNHA . 1 1 37 37 SER H H 1 . . 1 1 37 37 SER HA H 1 . 5.2 . . 0.5 . . 1 35 SER H 1 35 SER HA . 15520 1 28 3JHNHA . 1 1 38 38 SER H H 1 . . 1 1 38 38 SER HA H 1 . 6.2 . . 0.5 . . 1 36 SER H 1 36 SER HA . 15520 1 29 3JHNHA . 1 1 39 39 GLU H H 1 . . 1 1 39 39 GLU HA H 1 . 7.0 . . 0.5 . . 1 37 GLU H 1 37 GLU HA . 15520 1 30 3JHNHA . 1 1 40 40 LEU H H 1 . . 1 1 40 40 LEU HA H 1 . 7.3 . . 0.5 . . 1 38 LEU H 1 38 LEU HA . 15520 1 31 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA H 1 . 7.8 . . 0.5 . . 1 39 GLY H 1 39 GLY HA . 15520 1 32 3JHNHA . 1 1 42 42 LEU H H 1 . . 1 1 42 42 LEU HA H 1 . 7.1 . . 0.5 . . 1 40 LEU H 1 40 LEU HA . 15520 1 33 3JHNHA . 1 1 43 43 ASN H H 1 . . 1 1 43 43 ASN HA H 1 . 8.5 . . 0.5 . . 1 41 ASN H 1 41 ASN HA . 15520 1 34 3JHNHA . 1 1 44 44 GLU H H 1 . . 1 1 44 44 GLU HA H 1 . 3.3 . . 0.5 . . 1 42 GLU H 1 42 GLU HA . 15520 1 35 3JHNHA . 1 1 45 45 ALA H H 1 . . 1 1 45 45 ALA HA H 1 . 5.2 . . 0.5 . . 1 43 ALA H 1 43 ALA HA . 15520 1 36 3JHNHA . 1 1 46 46 GLN H H 1 . . 1 1 46 46 GLN HA H 1 . 5.7 . . 0.5 . . 1 44 GLN H 1 44 GLN HA . 15520 1 37 3JHNHA . 1 1 47 47 ILE H H 1 . . 1 1 47 47 ILE HA H 1 . 5.4 . . 0.5 . . 1 45 ILE H 1 45 ILE HA . 15520 1 38 3JHNHA . 1 1 48 48 LYS H H 1 . . 1 1 48 48 LYS HA H 1 . 4.7 . . 0.5 . . 1 46 LYS H 1 46 LYS HA . 15520 1 39 3JHNHA . 1 1 49 49 ILE H H 1 . . 1 1 49 49 ILE HA H 1 . 6.2 . . 0.5 . . 1 47 ILE H 1 47 ILE HA . 15520 1 40 3JHNHA . 1 1 50 50 TRP H H 1 . . 1 1 50 50 TRP HA H 1 . 4.3 . . 0.5 . . 1 48 TRP H 1 48 TRP HA . 15520 1 41 3JHNHA . 1 1 51 51 PHE H H 1 . . 1 1 51 51 PHE HA H 1 . 5.7 . . 0.5 . . 1 49 PHE H 1 49 PHE HA . 15520 1 42 3JHNHA . 1 1 52 52 GLN H H 1 . . 1 1 52 52 GLN HA H 1 . 6.4 . . 0.5 . . 1 50 GLN H 1 50 GLN HA . 15520 1 43 3JHNHA . 1 1 53 53 ASN H H 1 . . 1 1 53 53 ASN HA H 1 . 6.5 . . 0.5 . . 1 51 ASN H 1 51 ASN HA . 15520 1 44 3JHNHA . 1 1 54 54 LYS H H 1 . . 1 1 54 54 LYS HA H 1 . 6.8 . . 0.5 . . 1 52 LYS H 1 52 LYS HA . 15520 1 45 3JHNHA . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG HA H 1 . 6.7 . . 0.5 . . 1 53 ARG H 1 53 ARG HA . 15520 1 46 3JHNHA . 1 1 56 56 ALA H H 1 . . 1 1 56 56 ALA HA H 1 . 5.9 . . 0.5 . . 1 54 ALA H 1 54 ALA HA . 15520 1 47 3JHNHA . 1 1 57 57 LYS H H 1 . . 1 1 57 57 LYS HA H 1 . 7.9 . . 0.5 . . 1 55 LYS H 1 55 LYS HA . 15520 1 48 3JHNHA . 1 1 58 58 ILE H H 1 . . 1 1 58 58 ILE HA H 1 . 8.5 . . 0.5 . . 1 56 ILE H 1 56 ILE HA . 15520 1 49 3JHNHA . 1 1 59 59 LYS H H 1 . . 1 1 59 59 LYS HA H 1 . 7.5 . . 0.5 . . 1 57 LYS H 1 57 LYS HA . 15520 1 50 3JHNHA . 1 1 60 60 LYS H H 1 . . 1 1 60 60 LYS HA H 1 . 7.6 . . 0.5 . . 1 58 LYS H 1 58 LYS HA . 15520 1 51 3JHNHA . 1 1 61 61 SER H H 1 . . 1 1 61 61 SER HA H 1 . 8.5 . . 0.5 . . 1 59 SER H 1 59 SER HA . 15520 1 stop_ save_