data_4516 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4516 _Entry.Title ; Solution Structure of the PDZ2 Domain from Human Phosphatase hPTP1E and its Interactions with C-terminal Peptides from the Fas Receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-08 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date 2000-12-15 _Entry.Original_release_date 2000-12-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 G. Kozlov . . . 4516 2 K. Gehring . . . 4516 3 I. Ekiel . . . 4516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4516 coupling_constants 1 4516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 4516 '15N chemical shifts' 89 4516 '1H chemical shifts' 570 4516 'coupling constants' 71 4516 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 . . 2000-12-15 1999-10-08 original author . 4516 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1D5G 'BMRB Entry Tracking System' 4516 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4516 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20170882 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of the PDZ2 Domain from Human Phosphatase hPTP1E and its Interactions with C-terminal Peptides from the Fas Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _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 2572 _Citation.Page_last 2580 _Citation.Year 2000 _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 G. Kozlov . . . 4516 1 2 K. Gehring . . . 4516 1 3 I. Ekiel . . . 4516 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'PROTEIN-PEPTIDE COMPLEX' 4516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_PDZ_domain_system _Assembly.Sf_category assembly _Assembly.Sf_framecode PDZ_domain_system _Assembly.Entry_ID 4516 _Assembly.ID 1 _Assembly.Name 'HUMAN PHOSPHATASE HPTP1E/PEPTIDE' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 4516 1 stop_ 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 'PDZ domain' 1 $PDZ_domain . . . native . . . . . 4516 1 2 peptide 2 $peptide . . . native . . . . . 4516 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 3PDZ . 'A Chain A, Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e' . . . . 4516 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HUMAN PHOSPHATASE HPTP1E/PEPTIDE' system 4516 1 'PDZ domain' abbreviation 4516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ_domain _Entity.Sf_category entity _Entity.Sf_framecode PDZ_domain _Entity.Entry_ID 4516 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HUMAN PHOSPHATASE HPTP1E' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PKPGDIFEVELAKNDNSLGI SVTGGVNTSVRHGGIYVKAV IPQGAAESDGRIHKGDRVLA VNGVSLEGATHKQAVETLRN TGQVVHLLLEKGQSPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18833 . PDZ . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4516 1 2 no BMRB 18834 . PDZ . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4516 1 3 no BMRB 4123 . "second PDZ domain from human phosphatase hPTP1E" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4516 1 4 no BMRB 4124 . "second PDZ domain from hPTP1E" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4516 1 5 no PDB 1D5G . "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e Complexed With A Peptide" . . . . . 98.96 96 100.00 100.00 2.23e-59 . . . . 4516 1 6 no PDB 2M0Z . "Cis Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4516 1 7 no PDB 2M10 . "Trans Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" . . . . . 100.00 97 97.92 97.92 9.68e-59 . . . . 4516 1 8 no PDB 3LNX . "Second Pdz Domain From Human Ptp1e" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4516 1 9 no PDB 3LNY . "Second Pdz Domain From Human Ptp1e In Complex With Ra-Gef2 Peptide" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4516 1 10 no PDB 3PDZ . "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e" . . . . . 100.00 96 100.00 100.00 1.96e-60 . . . . 4516 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HUMAN PHOSPHATASE HPTP1E' common 4516 1 'PDZ domain' abbreviation 4516 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 . PRO . 4516 1 2 . LYS . 4516 1 3 . PRO . 4516 1 4 . GLY . 4516 1 5 . ASP . 4516 1 6 . ILE . 4516 1 7 . PHE . 4516 1 8 . GLU . 4516 1 9 . VAL . 4516 1 10 . GLU . 4516 1 11 . LEU . 4516 1 12 . ALA . 4516 1 13 . LYS . 4516 1 14 . ASN . 4516 1 15 . ASP . 4516 1 16 . ASN . 4516 1 17 . SER . 4516 1 18 . LEU . 4516 1 19 . GLY . 4516 1 20 . ILE . 4516 1 21 . SER . 4516 1 22 . VAL . 4516 1 23 . THR . 4516 1 24 . GLY . 4516 1 25 . GLY . 4516 1 26 . VAL . 4516 1 27 . ASN . 4516 1 28 . THR . 4516 1 29 . SER . 4516 1 30 . VAL . 4516 1 31 . ARG . 4516 1 32 . HIS . 4516 1 33 . GLY . 4516 1 34 . GLY . 4516 1 35 . ILE . 4516 1 36 . TYR . 4516 1 37 . VAL . 4516 1 38 . LYS . 4516 1 39 . ALA . 4516 1 40 . VAL . 4516 1 41 . ILE . 4516 1 42 . PRO . 4516 1 43 . GLN . 4516 1 44 . GLY . 4516 1 45 . ALA . 4516 1 46 . ALA . 4516 1 47 . GLU . 4516 1 48 . SER . 4516 1 49 . ASP . 4516 1 50 . GLY . 4516 1 51 . ARG . 4516 1 52 . ILE . 4516 1 53 . HIS . 4516 1 54 . LYS . 4516 1 55 . GLY . 4516 1 56 . ASP . 4516 1 57 . ARG . 4516 1 58 . VAL . 4516 1 59 . LEU . 4516 1 60 . ALA . 4516 1 61 . VAL . 4516 1 62 . ASN . 4516 1 63 . GLY . 4516 1 64 . VAL . 4516 1 65 . SER . 4516 1 66 . LEU . 4516 1 67 . GLU . 4516 1 68 . GLY . 4516 1 69 . ALA . 4516 1 70 . THR . 4516 1 71 . HIS . 4516 1 72 . LYS . 4516 1 73 . GLN . 4516 1 74 . ALA . 4516 1 75 . VAL . 4516 1 76 . GLU . 4516 1 77 . THR . 4516 1 78 . LEU . 4516 1 79 . ARG . 4516 1 80 . ASN . 4516 1 81 . THR . 4516 1 82 . GLY . 4516 1 83 . GLN . 4516 1 84 . VAL . 4516 1 85 . VAL . 4516 1 86 . HIS . 4516 1 87 . LEU . 4516 1 88 . LEU . 4516 1 89 . LEU . 4516 1 90 . GLU . 4516 1 91 . LYS . 4516 1 92 . GLY . 4516 1 93 . GLN . 4516 1 94 . SER . 4516 1 95 . PRO . 4516 1 96 . THR . 4516 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 . PRO 1 1 4516 1 . LYS 2 2 4516 1 . PRO 3 3 4516 1 . GLY 4 4 4516 1 . ASP 5 5 4516 1 . ILE 6 6 4516 1 . PHE 7 7 4516 1 . GLU 8 8 4516 1 . VAL 9 9 4516 1 . GLU 10 10 4516 1 . LEU 11 11 4516 1 . ALA 12 12 4516 1 . LYS 13 13 4516 1 . ASN 14 14 4516 1 . ASP 15 15 4516 1 . ASN 16 16 4516 1 . SER 17 17 4516 1 . LEU 18 18 4516 1 . GLY 19 19 4516 1 . ILE 20 20 4516 1 . SER 21 21 4516 1 . VAL 22 22 4516 1 . THR 23 23 4516 1 . GLY 24 24 4516 1 . GLY 25 25 4516 1 . VAL 26 26 4516 1 . ASN 27 27 4516 1 . THR 28 28 4516 1 . SER 29 29 4516 1 . VAL 30 30 4516 1 . ARG 31 31 4516 1 . HIS 32 32 4516 1 . GLY 33 33 4516 1 . GLY 34 34 4516 1 . ILE 35 35 4516 1 . TYR 36 36 4516 1 . VAL 37 37 4516 1 . LYS 38 38 4516 1 . ALA 39 39 4516 1 . VAL 40 40 4516 1 . ILE 41 41 4516 1 . PRO 42 42 4516 1 . GLN 43 43 4516 1 . GLY 44 44 4516 1 . ALA 45 45 4516 1 . ALA 46 46 4516 1 . GLU 47 47 4516 1 . SER 48 48 4516 1 . ASP 49 49 4516 1 . GLY 50 50 4516 1 . ARG 51 51 4516 1 . ILE 52 52 4516 1 . HIS 53 53 4516 1 . LYS 54 54 4516 1 . GLY 55 55 4516 1 . ASP 56 56 4516 1 . ARG 57 57 4516 1 . VAL 58 58 4516 1 . LEU 59 59 4516 1 . ALA 60 60 4516 1 . VAL 61 61 4516 1 . ASN 62 62 4516 1 . GLY 63 63 4516 1 . VAL 64 64 4516 1 . SER 65 65 4516 1 . LEU 66 66 4516 1 . GLU 67 67 4516 1 . GLY 68 68 4516 1 . ALA 69 69 4516 1 . THR 70 70 4516 1 . HIS 71 71 4516 1 . LYS 72 72 4516 1 . GLN 73 73 4516 1 . ALA 74 74 4516 1 . VAL 75 75 4516 1 . GLU 76 76 4516 1 . THR 77 77 4516 1 . LEU 78 78 4516 1 . ARG 79 79 4516 1 . ASN 80 80 4516 1 . THR 81 81 4516 1 . GLY 82 82 4516 1 . GLN 83 83 4516 1 . VAL 84 84 4516 1 . VAL 85 85 4516 1 . HIS 86 86 4516 1 . LEU 87 87 4516 1 . LEU 88 88 4516 1 . LEU 89 89 4516 1 . GLU 90 90 4516 1 . LYS 91 91 4516 1 . GLY 92 92 4516 1 . GLN 93 93 4516 1 . SER 94 94 4516 1 . PRO 95 95 4516 1 . THR 96 96 4516 1 stop_ save_ save_peptide _Entity.Sf_category entity _Entity.Sf_framecode peptide _Entity.Entry_ID 4516 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code FADSEADENEQVSAV _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-03-03 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 . . PDB 1D5G . 'B Chain B, Solution Structure Of The Pdz2Domain From Human Phosphatase Hptp1e Complexed With APeptide' . . . . . 100.00 15 100 100 9.4 . . . . 4516 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID peptide common 4516 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 . PHE . 4516 2 2 . ALA . 4516 2 3 . ASP . 4516 2 4 . SER . 4516 2 5 . GLU . 4516 2 6 . ALA . 4516 2 7 . ASP . 4516 2 8 . GLU . 4516 2 9 . ASN . 4516 2 10 . GLU . 4516 2 11 . GLN . 4516 2 12 . VAL . 4516 2 13 . SER . 4516 2 14 . ALA . 4516 2 15 . VAL . 4516 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 . PHE 1 1 4516 2 . ALA 2 2 4516 2 . ASP 3 3 4516 2 . SER 4 4 4516 2 . GLU 5 5 4516 2 . ALA 6 6 4516 2 . ASP 7 7 4516 2 . GLU 8 8 4516 2 . ASN 9 9 4516 2 . GLU 10 10 4516 2 . GLN 11 11 4516 2 . VAL 12 12 4516 2 . SER 13 13 4516 2 . ALA 14 14 4516 2 . VAL 15 15 4516 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 4516 _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 $PDZ_domain . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4516 1 2 2 $peptide . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4516 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 4516 _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 $PDZ_domain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4516 1 2 2 $peptide . 'recombinant technology' 'Escherichia coli' BACTERIA . . Escherichia coli . . . . . . . . . . . . . . . . PET . . . . . . 4516 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4516 _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 'HUMAN PHOSPHATASE HPTP1E' [U-15N] . . 1 $PDZ_domain . . . 1.0 5.0 mM . . . . 4516 1 2 peptide . . . 2 $peptide . . . 1.2 6.0 mM . . . . 4516 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4516 _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 'HUMAN PHOSPHATASE HPTP1E' . . . 1 $PDZ_domain . . . 1.0 5.0 mM . . . . 4516 2 2 peptide . . . 2 $peptide . . . 1.2 6.0 mM . . . . 4516 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4516 _Sample.ID 3 _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 'HUMAN PHOSPHATASE HPTP1E' '[U-13C; U-15N]' . . 1 $PDZ_domain . . . 1.0 5.0 mM . . . . 4516 3 2 peptide . . . 2 $peptide . . . 1.2 6.0 mM . . . . 4516 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4516 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 4516 1 pH 6.8 0.2 n/a 4516 1 pressure 1 . atm 4516 1 temperature 293 1 K 4516 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4516 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.1 _Software.Details BRUKER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID COLLECTION 4516 1 stop_ save_ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 4516 _Software.ID 2 _Software.Name GIFA _Software.Version 4.0 _Software.Details DELSUC loop_ _Task.Task _Task.Entry_ID _Task.Software_ID PROCESSING 4516 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4516 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details WUTHRICH loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'DATA ANALYSIS' 4516 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 4516 _Software.ID 4 _Software.Name CNS _Software.Version 0.5 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4516 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 4516 _Software.ID 5 _Software.Name ARIA _Software.Version 0.1 _Software.Details NILGES loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4516 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4516 _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 NMR_spectrometer BRUKER DRX . 500 . . . 4516 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 4516 _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 '3D 13C-SEPARATED_NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4516 1 2 '3D 15N-SEPARATED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4516 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4516 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4516 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-SEPARATED_NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4516 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-SEPARATED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4516 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4516 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4516 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct . . . . . . . . . . 4516 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4516 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4516 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4516 1 . . 2 $sample_2 . 4516 1 . . 3 $sample_3 . 4516 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 PRO HA H 1 4.28 0.01 . 1 . . . . . . . . 4516 1 2 . 1 1 1 1 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . 4516 1 3 . 1 1 2 2 LYS N N 15 123.7 0.25 . 1 . . . . . . . . 4516 1 4 . 1 1 2 2 LYS H H 1 9.07 0.01 . 1 . . . . . . . . 4516 1 5 . 1 1 2 2 LYS HA H 1 4.74 0.01 . 1 . . . . . . . . 4516 1 6 . 1 1 2 2 LYS HB2 H 1 1.65 0.01 . 2 . . . . . . . . 4516 1 7 . 1 1 2 2 LYS HG2 H 1 1.35 0.01 . 2 . . . . . . . . 4516 1 8 . 1 1 3 3 PRO CA C 13 62.6 0.20 . 1 . . . . . . . . 4516 1 9 . 1 1 3 3 PRO HA H 1 3.91 0.01 . 1 . . . . . . . . 4516 1 10 . 1 1 3 3 PRO CB C 13 29.9 0.20 . 1 . . . . . . . . 4516 1 11 . 1 1 3 3 PRO HB2 H 1 2.03 0.01 . 2 . . . . . . . . 4516 1 12 . 1 1 3 3 PRO HB3 H 1 2.24 0.01 . 2 . . . . . . . . 4516 1 13 . 1 1 3 3 PRO HG2 H 1 1.59 0.01 . 2 . . . . . . . . 4516 1 14 . 1 1 3 3 PRO HG3 H 1 1.79 0.01 . 2 . . . . . . . . 4516 1 15 . 1 1 4 4 GLY N N 15 113.4 0.25 . 1 . . . . . . . . 4516 1 16 . 1 1 4 4 GLY H H 1 9.03 0.01 . 1 . . . . . . . . 4516 1 17 . 1 1 4 4 GLY CA C 13 43.2 0.20 . 1 . . . . . . . . 4516 1 18 . 1 1 4 4 GLY HA2 H 1 4.32 0.01 . 2 . . . . . . . . 4516 1 19 . 1 1 4 4 GLY HA3 H 1 3.70 0.01 . 2 . . . . . . . . 4516 1 20 . 1 1 5 5 ASP N N 15 121.6 0.25 . 1 . . . . . . . . 4516 1 21 . 1 1 5 5 ASP H H 1 8.40 0.01 . 1 . . . . . . . . 4516 1 22 . 1 1 5 5 ASP CA C 13 53.0 0.20 . 1 . . . . . . . . 4516 1 23 . 1 1 5 5 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 4516 1 24 . 1 1 5 5 ASP CB C 13 39.5 0.20 . 1 . . . . . . . . 4516 1 25 . 1 1 5 5 ASP HB2 H 1 2.86 0.01 . 2 . . . . . . . . 4516 1 26 . 1 1 5 5 ASP HB3 H 1 2.65 0.01 . 2 . . . . . . . . 4516 1 27 . 1 1 6 6 ILE N N 15 121.6 0.25 . 1 . . . . . . . . 4516 1 28 . 1 1 6 6 ILE H H 1 8.37 0.01 . 1 . . . . . . . . 4516 1 29 . 1 1 6 6 ILE CA C 13 57.5 0.20 . 1 . . . . . . . . 4516 1 30 . 1 1 6 6 ILE HA H 1 5.27 0.01 . 1 . . . . . . . . 4516 1 31 . 1 1 6 6 ILE CB C 13 36.2 0.20 . 1 . . . . . . . . 4516 1 32 . 1 1 6 6 ILE HB H 1 1.70 0.01 . 1 . . . . . . . . 4516 1 33 . 1 1 6 6 ILE CG2 C 13 15.7 0.20 . 2 . . . . . . . . 4516 1 34 . 1 1 6 6 ILE HG21 H 1 0.73 0.01 . 1 . . . . . . . . 4516 1 35 . 1 1 6 6 ILE HG22 H 1 0.73 0.01 . 1 . . . . . . . . 4516 1 36 . 1 1 6 6 ILE HG23 H 1 0.73 0.01 . 1 . . . . . . . . 4516 1 37 . 1 1 6 6 ILE HG12 H 1 1.53 0.01 . 2 . . . . . . . . 4516 1 38 . 1 1 6 6 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . 4516 1 39 . 1 1 6 6 ILE CD1 C 13 10.6 0.20 . 1 . . . . . . . . 4516 1 40 . 1 1 6 6 ILE HD11 H 1 0.71 0.01 . 1 . . . . . . . . 4516 1 41 . 1 1 6 6 ILE HD12 H 1 0.71 0.01 . 1 . . . . . . . . 4516 1 42 . 1 1 6 6 ILE HD13 H 1 0.71 0.01 . 1 . . . . . . . . 4516 1 43 . 1 1 7 7 PHE N N 15 125.9 0.25 . 1 . . . . . . . . 4516 1 44 . 1 1 7 7 PHE H H 1 9.51 0.01 . 1 . . . . . . . . 4516 1 45 . 1 1 7 7 PHE CA C 13 53.5 0.20 . 1 . . . . . . . . 4516 1 46 . 1 1 7 7 PHE HA H 1 5.03 0.01 . 1 . . . . . . . . 4516 1 47 . 1 1 7 7 PHE CB C 13 39.4 0.20 . 1 . . . . . . . . 4516 1 48 . 1 1 7 7 PHE HB2 H 1 3.04 0.01 . 2 . . . . . . . . 4516 1 49 . 1 1 7 7 PHE HD1 H 1 6.96 0.01 . 3 . . . . . . . . 4516 1 50 . 1 1 7 7 PHE HE1 H 1 6.70 0.01 . 3 . . . . . . . . 4516 1 51 . 1 1 7 7 PHE HZ H 1 7.46 0.01 . 1 . . . . . . . . 4516 1 52 . 1 1 8 8 GLU N N 15 119.4 0.25 . 1 . . . . . . . . 4516 1 53 . 1 1 8 8 GLU H H 1 8.54 0.01 . 1 . . . . . . . . 4516 1 54 . 1 1 8 8 GLU CA C 13 52.3 0.20 . 1 . . . . . . . . 4516 1 55 . 1 1 8 8 GLU HA H 1 5.26 0.01 . 1 . . . . . . . . 4516 1 56 . 1 1 8 8 GLU CB C 13 31.5 0.20 . 1 . . . . . . . . 4516 1 57 . 1 1 8 8 GLU HB2 H 1 1.75 0.01 . 2 . . . . . . . . 4516 1 58 . 1 1 8 8 GLU HB3 H 1 1.83 0.01 . 2 . . . . . . . . 4516 1 59 . 1 1 8 8 GLU HG2 H 1 2.05 0.01 . 2 . . . . . . . . 4516 1 60 . 1 1 9 9 VAL N N 15 120.0 0.25 . 1 . . . . . . . . 4516 1 61 . 1 1 9 9 VAL H H 1 8.57 0.01 . 1 . . . . . . . . 4516 1 62 . 1 1 9 9 VAL CA C 13 59.6 0.20 . 1 . . . . . . . . 4516 1 63 . 1 1 9 9 VAL HA H 1 4.15 0.01 . 1 . . . . . . . . 4516 1 64 . 1 1 9 9 VAL CB C 13 34.9 0.20 . 1 . . . . . . . . 4516 1 65 . 1 1 9 9 VAL HB H 1 1.61 0.01 . 1 . . . . . . . . 4516 1 66 . 1 1 9 9 VAL CG1 C 13 21.4 0.20 . 1 . . . . . . . . 4516 1 67 . 1 1 9 9 VAL HG11 H 1 0.72 0.01 . 1 . . . . . . . . 4516 1 68 . 1 1 9 9 VAL HG12 H 1 0.72 0.01 . 1 . . . . . . . . 4516 1 69 . 1 1 9 9 VAL HG13 H 1 0.72 0.01 . 1 . . . . . . . . 4516 1 70 . 1 1 9 9 VAL HG21 H 1 0.72 0.01 . 1 . . . . . . . . 4516 1 71 . 1 1 9 9 VAL HG22 H 1 0.72 0.01 . 1 . . . . . . . . 4516 1 72 . 1 1 9 9 VAL HG23 H 1 0.72 0.01 . 1 . . . . . . . . 4516 1 73 . 1 1 10 10 GLU N N 15 126.3 0.25 . 1 . . . . . . . . 4516 1 74 . 1 1 10 10 GLU H H 1 7.65 0.01 . 1 . . . . . . . . 4516 1 75 . 1 1 10 10 GLU CA C 13 53.3 0.20 . 1 . . . . . . . . 4516 1 76 . 1 1 10 10 GLU HA H 1 5.04 0.01 . 1 . . . . . . . . 4516 1 77 . 1 1 10 10 GLU CB C 13 28.9 0.20 . 1 . . . . . . . . 4516 1 78 . 1 1 10 10 GLU HB2 H 1 1.75 0.01 . 2 . . . . . . . . 4516 1 79 . 1 1 10 10 GLU HG2 H 1 1.83 0.01 . 2 . . . . . . . . 4516 1 80 . 1 1 11 11 LEU N N 15 125.9 0.25 . 1 . . . . . . . . 4516 1 81 . 1 1 11 11 LEU H H 1 8.78 0.01 . 1 . . . . . . . . 4516 1 82 . 1 1 11 11 LEU CA C 13 51.4 0.20 . 1 . . . . . . . . 4516 1 83 . 1 1 11 11 LEU HA H 1 4.68 0.01 . 1 . . . . . . . . 4516 1 84 . 1 1 11 11 LEU CB C 13 44.1 0.20 . 1 . . . . . . . . 4516 1 85 . 1 1 11 11 LEU HB2 H 1 1.25 0.01 . 2 . . . . . . . . 4516 1 86 . 1 1 11 11 LEU HB3 H 1 1.18 0.01 . 2 . . . . . . . . 4516 1 87 . 1 1 11 11 LEU HD11 H 1 0.65 0.01 . 1 . . . . . . . . 4516 1 88 . 1 1 11 11 LEU HD12 H 1 0.65 0.01 . 1 . . . . . . . . 4516 1 89 . 1 1 11 11 LEU HD13 H 1 0.65 0.01 . 1 . . . . . . . . 4516 1 90 . 1 1 11 11 LEU HD21 H 1 0.65 0.01 . 1 . . . . . . . . 4516 1 91 . 1 1 11 11 LEU HD22 H 1 0.65 0.01 . 1 . . . . . . . . 4516 1 92 . 1 1 11 11 LEU HD23 H 1 0.65 0.01 . 1 . . . . . . . . 4516 1 93 . 1 1 12 12 ALA N N 15 126.3 0.25 . 1 . . . . . . . . 4516 1 94 . 1 1 12 12 ALA H H 1 8.47 0.01 . 1 . . . . . . . . 4516 1 95 . 1 1 12 12 ALA CA C 13 48.1 0.20 . 1 . . . . . . . . 4516 1 96 . 1 1 12 12 ALA HA H 1 5.15 0.01 . 1 . . . . . . . . 4516 1 97 . 1 1 12 12 ALA CB C 13 17.4 0.20 . 1 . . . . . . . . 4516 1 98 . 1 1 12 12 ALA HB1 H 1 1.22 0.01 . 1 . . . . . . . . 4516 1 99 . 1 1 12 12 ALA HB2 H 1 1.22 0.01 . 1 . . . . . . . . 4516 1 100 . 1 1 12 12 ALA HB3 H 1 1.22 0.01 . 1 . . . . . . . . 4516 1 101 . 1 1 13 13 LYS N N 15 120.0 0.25 . 1 . . . . . . . . 4516 1 102 . 1 1 13 13 LYS H H 1 8.57 0.01 . 1 . . . . . . . . 4516 1 103 . 1 1 13 13 LYS CA C 13 56.1 0.20 . 1 . . . . . . . . 4516 1 104 . 1 1 13 13 LYS HA H 1 3.77 0.01 . 1 . . . . . . . . 4516 1 105 . 1 1 13 13 LYS CB C 13 32.6 0.20 . 1 . . . . . . . . 4516 1 106 . 1 1 13 13 LYS HB2 H 1 1.70 0.01 . 2 . . . . . . . . 4516 1 107 . 1 1 13 13 LYS HB3 H 1 1.37 0.01 . 2 . . . . . . . . 4516 1 108 . 1 1 13 13 LYS HG2 H 1 1.30 0.01 . 2 . . . . . . . . 4516 1 109 . 1 1 13 13 LYS HE2 H 1 2.94 0.01 . 2 . . . . . . . . 4516 1 110 . 1 1 14 14 ASN N N 15 117.5 0.25 . 1 . . . . . . . . 4516 1 111 . 1 1 14 14 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 4516 1 112 . 1 1 14 14 ASN CA C 13 50.7 0.20 . 1 . . . . . . . . 4516 1 113 . 1 1 14 14 ASN HA H 1 4.97 0.01 . 1 . . . . . . . . 4516 1 114 . 1 1 14 14 ASN CB C 13 38.7 0.20 . 1 . . . . . . . . 4516 1 115 . 1 1 14 14 ASN HB2 H 1 2.81 0.01 . 2 . . . . . . . . 4516 1 116 . 1 1 14 14 ASN HB3 H 1 2.70 0.01 . 2 . . . . . . . . 4516 1 117 . 1 1 15 15 ASP N N 15 126.9 0.25 . 1 . . . . . . . . 4516 1 118 . 1 1 15 15 ASP H H 1 9.32 0.01 . 1 . . . . . . . . 4516 1 119 . 1 1 15 15 ASP CA C 13 53.7 0.20 . 1 . . . . . . . . 4516 1 120 . 1 1 15 15 ASP HA H 1 4.23 0.01 . 1 . . . . . . . . 4516 1 121 . 1 1 15 15 ASP CB C 13 37.3 0.20 . 1 . . . . . . . . 4516 1 122 . 1 1 15 15 ASP HB2 H 1 2.90 0.01 . 2 . . . . . . . . 4516 1 123 . 1 1 15 15 ASP HB3 H 1 2.50 0.01 . 2 . . . . . . . . 4516 1 124 . 1 1 16 16 ASN N N 15 110.0 0.25 . 1 . . . . . . . . 4516 1 125 . 1 1 16 16 ASN H H 1 9.06 0.01 . 1 . . . . . . . . 4516 1 126 . 1 1 16 16 ASN CA C 13 52.8 0.20 . 1 . . . . . . . . 4516 1 127 . 1 1 16 16 ASN HA H 1 4.20 0.01 . 1 . . . . . . . . 4516 1 128 . 1 1 16 16 ASN CB C 13 36.7 0.20 . 1 . . . . . . . . 4516 1 129 . 1 1 16 16 ASN HB2 H 1 3.14 0.01 . 2 . . . . . . . . 4516 1 130 . 1 1 16 16 ASN HB3 H 1 2.76 0.01 . 2 . . . . . . . . 4516 1 131 . 1 1 17 17 SER N N 15 113.1 0.25 . 1 . . . . . . . . 4516 1 132 . 1 1 17 17 SER H H 1 7.97 0.01 . 1 . . . . . . . . 4516 1 133 . 1 1 17 17 SER CA C 13 55.6 0.20 . 1 . . . . . . . . 4516 1 134 . 1 1 17 17 SER HA H 1 4.97 0.01 . 1 . . . . . . . . 4516 1 135 . 1 1 17 17 SER CB C 13 63.0 0.20 . 1 . . . . . . . . 4516 1 136 . 1 1 17 17 SER HB2 H 1 3.74 0.01 . 2 . . . . . . . . 4516 1 137 . 1 1 17 17 SER HB3 H 1 3.81 0.01 . 2 . . . . . . . . 4516 1 138 . 1 1 18 18 LEU CA C 13 54.7 0.20 . 1 . . . . . . . . 4516 1 139 . 1 1 18 18 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . 4516 1 140 . 1 1 18 18 LEU CB C 13 41.3 0.20 . 1 . . . . . . . . 4516 1 141 . 1 1 18 18 LEU HB2 H 1 1.82 0.01 . 2 . . . . . . . . 4516 1 142 . 1 1 18 18 LEU HB3 H 1 1.37 0.01 . 2 . . . . . . . . 4516 1 143 . 1 1 18 18 LEU HG H 1 1.69 0.01 . 1 . . . . . . . . 4516 1 144 . 1 1 18 18 LEU CD1 C 13 22.1 0.20 . 2 . . . . . . . . 4516 1 145 . 1 1 18 18 LEU HD11 H 1 0.70 0.01 . 2 . . . . . . . . 4516 1 146 . 1 1 18 18 LEU HD12 H 1 0.70 0.01 . 2 . . . . . . . . 4516 1 147 . 1 1 18 18 LEU HD13 H 1 0.70 0.01 . 2 . . . . . . . . 4516 1 148 . 1 1 18 18 LEU HD21 H 1 0.78 0.01 . 2 . . . . . . . . 4516 1 149 . 1 1 18 18 LEU HD22 H 1 0.78 0.01 . 2 . . . . . . . . 4516 1 150 . 1 1 18 18 LEU HD23 H 1 0.78 0.01 . 2 . . . . . . . . 4516 1 151 . 1 1 19 19 GLY N N 15 107.2 0.25 . 1 . . . . . . . . 4516 1 152 . 1 1 19 19 GLY H H 1 9.30 0.01 . 1 . . . . . . . . 4516 1 153 . 1 1 19 19 GLY CA C 13 45.0 0.20 . 1 . . . . . . . . 4516 1 154 . 1 1 19 19 GLY HA2 H 1 4.19 0.01 . 2 . . . . . . . . 4516 1 155 . 1 1 19 19 GLY HA3 H 1 3.93 0.01 . 2 . . . . . . . . 4516 1 156 . 1 1 20 20 ILE N N 15 117.5 0.25 . 1 . . . . . . . . 4516 1 157 . 1 1 20 20 ILE H H 1 7.84 0.01 . 1 . . . . . . . . 4516 1 158 . 1 1 20 20 ILE CA C 13 57.7 0.20 . 1 . . . . . . . . 4516 1 159 . 1 1 20 20 ILE HA H 1 5.05 0.01 . 1 . . . . . . . . 4516 1 160 . 1 1 20 20 ILE CB C 13 40.8 0.20 . 1 . . . . . . . . 4516 1 161 . 1 1 20 20 ILE HB H 1 1.66 0.01 . 1 . . . . . . . . 4516 1 162 . 1 1 20 20 ILE CG2 C 13 16.2 0.20 . 2 . . . . . . . . 4516 1 163 . 1 1 20 20 ILE HG21 H 1 0.77 0.01 . 1 . . . . . . . . 4516 1 164 . 1 1 20 20 ILE HG22 H 1 0.77 0.01 . 1 . . . . . . . . 4516 1 165 . 1 1 20 20 ILE HG23 H 1 0.77 0.01 . 1 . . . . . . . . 4516 1 166 . 1 1 20 20 ILE HG12 H 1 1.37 0.01 . 2 . . . . . . . . 4516 1 167 . 1 1 20 20 ILE HG13 H 1 0.75 0.01 . 2 . . . . . . . . 4516 1 168 . 1 1 20 20 ILE CD1 C 13 10.8 0.20 . 1 . . . . . . . . 4516 1 169 . 1 1 20 20 ILE HD11 H 1 0.48 0.01 . 1 . . . . . . . . 4516 1 170 . 1 1 20 20 ILE HD12 H 1 0.48 0.01 . 1 . . . . . . . . 4516 1 171 . 1 1 20 20 ILE HD13 H 1 0.48 0.01 . 1 . . . . . . . . 4516 1 172 . 1 1 21 21 SER N N 15 117.8 0.25 . 1 . . . . . . . . 4516 1 173 . 1 1 21 21 SER H H 1 8.82 0.01 . 1 . . . . . . . . 4516 1 174 . 1 1 21 21 SER CA C 13 53.9 0.20 . 1 . . . . . . . . 4516 1 175 . 1 1 21 21 SER HA H 1 5.09 0.01 . 1 . . . . . . . . 4516 1 176 . 1 1 21 21 SER CB C 13 63.3 0.20 . 1 . . . . . . . . 4516 1 177 . 1 1 21 21 SER HB2 H 1 3.56 0.01 . 1 . . . . . . . . 4516 1 178 . 1 1 21 21 SER HB3 H 1 3.56 0.01 . 1 . . . . . . . . 4516 1 179 . 1 1 22 22 VAL N N 15 116.3 0.25 . 1 . . . . . . . . 4516 1 180 . 1 1 22 22 VAL H H 1 9.36 0.01 . 1 . . . . . . . . 4516 1 181 . 1 1 22 22 VAL CA C 13 57.6 0.20 . 1 . . . . . . . . 4516 1 182 . 1 1 22 22 VAL HA H 1 5.61 0.01 . 1 . . . . . . . . 4516 1 183 . 1 1 22 22 VAL CB C 13 33.6 0.20 . 1 . . . . . . . . 4516 1 184 . 1 1 22 22 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 4516 1 185 . 1 1 22 22 VAL CG1 C 13 16.0 0.20 . 1 . . . . . . . . 4516 1 186 . 1 1 22 22 VAL HG11 H 1 0.64 0.01 . 2 . . . . . . . . 4516 1 187 . 1 1 22 22 VAL HG12 H 1 0.64 0.01 . 2 . . . . . . . . 4516 1 188 . 1 1 22 22 VAL HG13 H 1 0.64 0.01 . 2 . . . . . . . . 4516 1 189 . 1 1 22 22 VAL CG2 C 13 21.8 0.20 . 1 . . . . . . . . 4516 1 190 . 1 1 22 22 VAL HG21 H 1 0.46 0.01 . 2 . . . . . . . . 4516 1 191 . 1 1 22 22 VAL HG22 H 1 0.46 0.01 . 2 . . . . . . . . 4516 1 192 . 1 1 22 22 VAL HG23 H 1 0.46 0.01 . 2 . . . . . . . . 4516 1 193 . 1 1 23 23 THR N N 15 115.6 0.25 . 1 . . . . . . . . 4516 1 194 . 1 1 23 23 THR H H 1 9.18 0.01 . 1 . . . . . . . . 4516 1 195 . 1 1 23 23 THR CA C 13 57.8 0.20 . 1 . . . . . . . . 4516 1 196 . 1 1 23 23 THR HA H 1 4.93 0.01 . 1 . . . . . . . . 4516 1 197 . 1 1 23 23 THR CB C 13 68.6 0.20 . 1 . . . . . . . . 4516 1 198 . 1 1 23 23 THR HB H 1 4.00 0.01 . 1 . . . . . . . . 4516 1 199 . 1 1 23 23 THR CG2 C 13 18.3 0.20 . 1 . . . . . . . . 4516 1 200 . 1 1 23 23 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . 4516 1 201 . 1 1 23 23 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . 4516 1 202 . 1 1 23 23 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . 4516 1 203 . 1 1 24 24 GLY N N 15 111.5 0.25 . 1 . . . . . . . . 4516 1 204 . 1 1 24 24 GLY H H 1 8.84 0.01 . 1 . . . . . . . . 4516 1 205 . 1 1 24 24 GLY CA C 13 42.9 0.20 . 1 . . . . . . . . 4516 1 206 . 1 1 24 24 GLY HA2 H 1 5.35 0.01 . 2 . . . . . . . . 4516 1 207 . 1 1 24 24 GLY HA3 H 1 4.04 0.01 . 2 . . . . . . . . 4516 1 208 . 1 1 25 25 GLY N N 15 105.0 0.25 . 1 . . . . . . . . 4516 1 209 . 1 1 25 25 GLY H H 1 6.76 0.01 . 1 . . . . . . . . 4516 1 210 . 1 1 25 25 GLY CA C 13 41.8 0.20 . 1 . . . . . . . . 4516 1 211 . 1 1 25 25 GLY HA2 H 1 3.71 0.01 . 2 . . . . . . . . 4516 1 212 . 1 1 25 25 GLY HA3 H 1 4.71 0.01 . 2 . . . . . . . . 4516 1 213 . 1 1 26 26 VAL N N 15 116.9 0.25 . 1 . . . . . . . . 4516 1 214 . 1 1 26 26 VAL H H 1 8.50 0.01 . 1 . . . . . . . . 4516 1 215 . 1 1 26 26 VAL CA C 13 62.1 0.20 . 1 . . . . . . . . 4516 1 216 . 1 1 26 26 VAL HA H 1 4.15 0.01 . 1 . . . . . . . . 4516 1 217 . 1 1 26 26 VAL CB C 13 30.1 0.20 . 1 . . . . . . . . 4516 1 218 . 1 1 26 26 VAL HB H 1 2.18 0.01 . 1 . . . . . . . . 4516 1 219 . 1 1 26 26 VAL CG1 C 13 19.7 0.20 . 1 . . . . . . . . 4516 1 220 . 1 1 26 26 VAL HG11 H 1 0.98 0.01 . 2 . . . . . . . . 4516 1 221 . 1 1 26 26 VAL HG12 H 1 0.98 0.01 . 2 . . . . . . . . 4516 1 222 . 1 1 26 26 VAL HG13 H 1 0.98 0.01 . 2 . . . . . . . . 4516 1 223 . 1 1 26 26 VAL CG2 C 13 17.8 0.20 . 1 . . . . . . . . 4516 1 224 . 1 1 26 26 VAL HG21 H 1 0.88 0.01 . 2 . . . . . . . . 4516 1 225 . 1 1 26 26 VAL HG22 H 1 0.88 0.01 . 2 . . . . . . . . 4516 1 226 . 1 1 26 26 VAL HG23 H 1 0.88 0.01 . 2 . . . . . . . . 4516 1 227 . 1 1 27 27 ASN N N 15 116.3 0.25 . 1 . . . . . . . . 4516 1 228 . 1 1 27 27 ASN H H 1 9.10 0.01 . 1 . . . . . . . . 4516 1 229 . 1 1 27 27 ASN CA C 13 51.8 0.20 . 1 . . . . . . . . 4516 1 230 . 1 1 27 27 ASN HA H 1 4.82 0.01 . 1 . . . . . . . . 4516 1 231 . 1 1 27 27 ASN CB C 13 35.6 0.20 . 1 . . . . . . . . 4516 1 232 . 1 1 27 27 ASN HB2 H 1 3.15 0.01 . 2 . . . . . . . . 4516 1 233 . 1 1 27 27 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 4516 1 234 . 1 1 28 28 THR N N 15 111.6 0.25 . 1 . . . . . . . . 4516 1 235 . 1 1 28 28 THR H H 1 7.66 0.01 . 1 . . . . . . . . 4516 1 236 . 1 1 28 28 THR CA C 13 59.5 0.20 . 1 . . . . . . . . 4516 1 237 . 1 1 28 28 THR HA H 1 4.89 0.01 . 1 . . . . . . . . 4516 1 238 . 1 1 28 28 THR CB C 13 69.2 0.20 . 1 . . . . . . . . 4516 1 239 . 1 1 28 28 THR HB H 1 4.56 0.01 . 1 . . . . . . . . 4516 1 240 . 1 1 28 28 THR HG21 H 1 1.06 0.01 . 1 . . . . . . . . 4516 1 241 . 1 1 28 28 THR HG22 H 1 1.06 0.01 . 1 . . . . . . . . 4516 1 242 . 1 1 28 28 THR HG23 H 1 1.06 0.01 . 1 . . . . . . . . 4516 1 243 . 1 1 29 29 SER N N 15 113.7 0.25 . 1 . . . . . . . . 4516 1 244 . 1 1 29 29 SER H H 1 8.67 0.01 . 1 . . . . . . . . 4516 1 245 . 1 1 29 29 SER CA C 13 56.3 0.20 . 1 . . . . . . . . 4516 1 246 . 1 1 29 29 SER HA H 1 4.60 0.01 . 1 . . . . . . . . 4516 1 247 . 1 1 29 29 SER CB C 13 61.6 0.20 . 1 . . . . . . . . 4516 1 248 . 1 1 29 29 SER HB2 H 1 4.04 0.01 . 2 . . . . . . . . 4516 1 249 . 1 1 29 29 SER HB3 H 1 3.88 0.01 . 2 . . . . . . . . 4516 1 250 . 1 1 30 30 VAL N N 15 118.7 0.25 . 1 . . . . . . . . 4516 1 251 . 1 1 30 30 VAL H H 1 7.58 0.01 . 1 . . . . . . . . 4516 1 252 . 1 1 30 30 VAL CA C 13 60.3 0.20 . 1 . . . . . . . . 4516 1 253 . 1 1 30 30 VAL HA H 1 4.03 0.01 . 1 . . . . . . . . 4516 1 254 . 1 1 30 30 VAL CB C 13 30.5 0.20 . 1 . . . . . . . . 4516 1 255 . 1 1 30 30 VAL HB H 1 2.19 0.01 . 1 . . . . . . . . 4516 1 256 . 1 1 30 30 VAL CG1 C 13 19.7 0.20 . 1 . . . . . . . . 4516 1 257 . 1 1 30 30 VAL HG11 H 1 1.15 0.01 . 2 . . . . . . . . 4516 1 258 . 1 1 30 30 VAL HG12 H 1 1.15 0.01 . 2 . . . . . . . . 4516 1 259 . 1 1 30 30 VAL HG13 H 1 1.15 0.01 . 2 . . . . . . . . 4516 1 260 . 1 1 30 30 VAL CG2 C 13 19.7 0.20 . 1 . . . . . . . . 4516 1 261 . 1 1 30 30 VAL HG21 H 1 1.05 0.01 . 2 . . . . . . . . 4516 1 262 . 1 1 30 30 VAL HG22 H 1 1.05 0.01 . 2 . . . . . . . . 4516 1 263 . 1 1 30 30 VAL HG23 H 1 1.05 0.01 . 2 . . . . . . . . 4516 1 264 . 1 1 31 31 ARG N N 15 125.9 0.25 . 1 . . . . . . . . 4516 1 265 . 1 1 31 31 ARG H H 1 8.61 0.01 . 1 . . . . . . . . 4516 1 266 . 1 1 31 31 ARG CA C 13 56.3 0.20 . 1 . . . . . . . . 4516 1 267 . 1 1 31 31 ARG HA H 1 3.96 0.01 . 1 . . . . . . . . 4516 1 268 . 1 1 31 31 ARG CB C 13 27.7 0.20 . 1 . . . . . . . . 4516 1 269 . 1 1 31 31 ARG HB2 H 1 1.62 0.01 . 2 . . . . . . . . 4516 1 270 . 1 1 31 31 ARG HB3 H 1 1.51 0.01 . 2 . . . . . . . . 4516 1 271 . 1 1 31 31 ARG HG2 H 1 1.35 0.01 . 2 . . . . . . . . 4516 1 272 . 1 1 31 31 ARG HD2 H 1 2.98 0.01 . 2 . . . . . . . . 4516 1 273 . 1 1 32 32 HIS CA C 13 54.9 0.20 . 1 . . . . . . . . 4516 1 274 . 1 1 32 32 HIS HA H 1 4.57 0.01 . 1 . . . . . . . . 4516 1 275 . 1 1 32 32 HIS CB C 13 27.1 0.20 . 1 . . . . . . . . 4516 1 276 . 1 1 32 32 HIS HB2 H 1 3.47 0.01 . 2 . . . . . . . . 4516 1 277 . 1 1 32 32 HIS HB3 H 1 3.34 0.01 . 2 . . . . . . . . 4516 1 278 . 1 1 32 32 HIS HD2 H 1 8.57 0.01 . 1 . . . . . . . . 4516 1 279 . 1 1 32 32 HIS HE1 H 1 7.26 0.01 . 1 . . . . . . . . 4516 1 280 . 1 1 33 33 GLY N N 15 109.1 0.25 . 1 . . . . . . . . 4516 1 281 . 1 1 33 33 GLY H H 1 8.51 0.01 . 1 . . . . . . . . 4516 1 282 . 1 1 33 33 GLY CA C 13 45.0 0.20 . 1 . . . . . . . . 4516 1 283 . 1 1 33 33 GLY HA2 H 1 3.73 0.01 . 2 . . . . . . . . 4516 1 284 . 1 1 33 33 GLY HA3 H 1 3.92 0.01 . 2 . . . . . . . . 4516 1 285 . 1 1 34 34 GLY N N 15 104.7 0.25 . 1 . . . . . . . . 4516 1 286 . 1 1 34 34 GLY H H 1 7.66 0.01 . 1 . . . . . . . . 4516 1 287 . 1 1 34 34 GLY CA C 13 42.7 0.20 . 1 . . . . . . . . 4516 1 288 . 1 1 34 34 GLY HA2 H 1 3.23 0.01 . 2 . . . . . . . . 4516 1 289 . 1 1 34 34 GLY HA3 H 1 3.93 0.01 . 2 . . . . . . . . 4516 1 290 . 1 1 35 35 ILE N N 15 118.7 0.25 . 1 . . . . . . . . 4516 1 291 . 1 1 35 35 ILE H H 1 8.35 0.01 . 1 . . . . . . . . 4516 1 292 . 1 1 35 35 ILE CA C 13 55.2 0.20 . 1 . . . . . . . . 4516 1 293 . 1 1 35 35 ILE HA H 1 4.77 0.01 . 1 . . . . . . . . 4516 1 294 . 1 1 35 35 ILE CB C 13 33.7 0.20 . 1 . . . . . . . . 4516 1 295 . 1 1 35 35 ILE HB H 1 2.08 0.01 . 1 . . . . . . . . 4516 1 296 . 1 1 35 35 ILE HG21 H 1 0.54 0.01 . 1 . . . . . . . . 4516 1 297 . 1 1 35 35 ILE HG22 H 1 0.54 0.01 . 1 . . . . . . . . 4516 1 298 . 1 1 35 35 ILE HG23 H 1 0.54 0.01 . 1 . . . . . . . . 4516 1 299 . 1 1 35 35 ILE HG12 H 1 1.70 0.01 . 2 . . . . . . . . 4516 1 300 . 1 1 35 35 ILE HG13 H 1 1.03 0.01 . 2 . . . . . . . . 4516 1 301 . 1 1 35 35 ILE CD1 C 13 17.6 0.20 . 1 . . . . . . . . 4516 1 302 . 1 1 35 35 ILE HD11 H 1 0.47 0.01 . 1 . . . . . . . . 4516 1 303 . 1 1 35 35 ILE HD12 H 1 0.47 0.01 . 1 . . . . . . . . 4516 1 304 . 1 1 35 35 ILE HD13 H 1 0.47 0.01 . 1 . . . . . . . . 4516 1 305 . 1 1 36 36 TYR N N 15 123.5 0.25 . 1 . . . . . . . . 4516 1 306 . 1 1 36 36 TYR H H 1 9.10 0.01 . 1 . . . . . . . . 4516 1 307 . 1 1 36 36 TYR CA C 13 54.1 0.20 . 1 . . . . . . . . 4516 1 308 . 1 1 36 36 TYR HA H 1 5.24 0.01 . 1 . . . . . . . . 4516 1 309 . 1 1 36 36 TYR CB C 13 40.5 0.20 . 1 . . . . . . . . 4516 1 310 . 1 1 36 36 TYR HB2 H 1 2.47 0.01 . 2 . . . . . . . . 4516 1 311 . 1 1 36 36 TYR HB3 H 1 2.63 0.01 . 2 . . . . . . . . 4516 1 312 . 1 1 36 36 TYR HD1 H 1 6.99 0.01 . 3 . . . . . . . . 4516 1 313 . 1 1 36 36 TYR HE1 H 1 6.85 0.01 . 3 . . . . . . . . 4516 1 314 . 1 1 37 37 VAL N N 15 120.0 0.25 . 1 . . . . . . . . 4516 1 315 . 1 1 37 37 VAL H H 1 9.12 0.01 . 1 . . . . . . . . 4516 1 316 . 1 1 37 37 VAL CA C 13 62.5 0.20 . 1 . . . . . . . . 4516 1 317 . 1 1 37 37 VAL HA H 1 3.66 0.01 . 1 . . . . . . . . 4516 1 318 . 1 1 37 37 VAL CB C 13 29.5 0.20 . 1 . . . . . . . . 4516 1 319 . 1 1 37 37 VAL HB H 1 2.26 0.01 . 1 . . . . . . . . 4516 1 320 . 1 1 37 37 VAL CG1 C 13 19.7 0.20 . 1 . . . . . . . . 4516 1 321 . 1 1 37 37 VAL HG11 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 322 . 1 1 37 37 VAL HG12 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 323 . 1 1 37 37 VAL HG13 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 324 . 1 1 37 37 VAL HG21 H 1 0.76 0.01 . 2 . . . . . . . . 4516 1 325 . 1 1 37 37 VAL HG22 H 1 0.76 0.01 . 2 . . . . . . . . 4516 1 326 . 1 1 37 37 VAL HG23 H 1 0.76 0.01 . 2 . . . . . . . . 4516 1 327 . 1 1 38 38 LYS N N 15 135.6 0.25 . 1 . . . . . . . . 4516 1 328 . 1 1 38 38 LYS H H 1 9.62 0.01 . 1 . . . . . . . . 4516 1 329 . 1 1 38 38 LYS CA C 13 55.2 0.20 . 1 . . . . . . . . 4516 1 330 . 1 1 38 38 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 4516 1 331 . 1 1 38 38 LYS CB C 13 31.9 0.20 . 1 . . . . . . . . 4516 1 332 . 1 1 38 38 LYS HB2 H 1 1.41 0.01 . 2 . . . . . . . . 4516 1 333 . 1 1 38 38 LYS HB3 H 1 1.79 0.01 . 2 . . . . . . . . 4516 1 334 . 1 1 38 38 LYS HG2 H 1 1.22 0.01 . 2 . . . . . . . . 4516 1 335 . 1 1 38 38 LYS HE2 H 1 2.89 0.01 . 2 . . . . . . . . 4516 1 336 . 1 1 39 39 ALA N N 15 117.2 0.25 . 1 . . . . . . . . 4516 1 337 . 1 1 39 39 ALA H H 1 7.51 0.01 . 1 . . . . . . . . 4516 1 338 . 1 1 39 39 ALA CA C 13 49.7 0.20 . 1 . . . . . . . . 4516 1 339 . 1 1 39 39 ALA HA H 1 4.50 0.01 . 1 . . . . . . . . 4516 1 340 . 1 1 39 39 ALA CB C 13 20.1 0.20 . 1 . . . . . . . . 4516 1 341 . 1 1 39 39 ALA HB1 H 1 1.28 0.01 . 1 . . . . . . . . 4516 1 342 . 1 1 39 39 ALA HB2 H 1 1.28 0.01 . 1 . . . . . . . . 4516 1 343 . 1 1 39 39 ALA HB3 H 1 1.28 0.01 . 1 . . . . . . . . 4516 1 344 . 1 1 40 40 VAL N N 15 120.9 0.25 . 1 . . . . . . . . 4516 1 345 . 1 1 40 40 VAL H H 1 8.73 0.01 . 1 . . . . . . . . 4516 1 346 . 1 1 40 40 VAL CA C 13 59.9 0.20 . 1 . . . . . . . . 4516 1 347 . 1 1 40 40 VAL HA H 1 4.21 0.01 . 1 . . . . . . . . 4516 1 348 . 1 1 40 40 VAL CB C 13 29.9 0.20 . 1 . . . . . . . . 4516 1 349 . 1 1 40 40 VAL HB H 1 1.96 0.01 . 1 . . . . . . . . 4516 1 350 . 1 1 40 40 VAL CG1 C 13 19.0 0.20 . 1 . . . . . . . . 4516 1 351 . 1 1 40 40 VAL HG11 H 1 0.73 0.01 . 2 . . . . . . . . 4516 1 352 . 1 1 40 40 VAL HG12 H 1 0.73 0.01 . 2 . . . . . . . . 4516 1 353 . 1 1 40 40 VAL HG13 H 1 0.73 0.01 . 2 . . . . . . . . 4516 1 354 . 1 1 40 40 VAL CG2 C 13 20.0 0.20 . 1 . . . . . . . . 4516 1 355 . 1 1 40 40 VAL HG21 H 1 0.75 0.01 . 2 . . . . . . . . 4516 1 356 . 1 1 40 40 VAL HG22 H 1 0.75 0.01 . 2 . . . . . . . . 4516 1 357 . 1 1 40 40 VAL HG23 H 1 0.75 0.01 . 2 . . . . . . . . 4516 1 358 . 1 1 41 41 ILE N N 15 129.4 0.25 . 1 . . . . . . . . 4516 1 359 . 1 1 41 41 ILE H H 1 7.77 0.01 . 1 . . . . . . . . 4516 1 360 . 1 1 41 41 ILE CA C 13 57.5 0.20 . 1 . . . . . . . . 4516 1 361 . 1 1 41 41 ILE HA H 1 4.13 0.01 . 1 . . . . . . . . 4516 1 362 . 1 1 41 41 ILE CB C 13 36.1 0.20 . 1 . . . . . . . . 4516 1 363 . 1 1 41 41 ILE HB H 1 1.56 0.01 . 1 . . . . . . . . 4516 1 364 . 1 1 41 41 ILE CG2 C 13 14.3 0.20 . 2 . . . . . . . . 4516 1 365 . 1 1 41 41 ILE HG21 H 1 0.94 0.01 . 1 . . . . . . . . 4516 1 366 . 1 1 41 41 ILE HG22 H 1 0.94 0.01 . 1 . . . . . . . . 4516 1 367 . 1 1 41 41 ILE HG23 H 1 0.94 0.01 . 1 . . . . . . . . 4516 1 368 . 1 1 41 41 ILE HG12 H 1 1.34 0.01 . 2 . . . . . . . . 4516 1 369 . 1 1 41 41 ILE HG13 H 1 1.08 0.01 . 2 . . . . . . . . 4516 1 370 . 1 1 41 41 ILE CD1 C 13 9.4 0.20 . 1 . . . . . . . . 4516 1 371 . 1 1 41 41 ILE HD11 H 1 0.71 0.01 . 1 . . . . . . . . 4516 1 372 . 1 1 41 41 ILE HD12 H 1 0.71 0.01 . 1 . . . . . . . . 4516 1 373 . 1 1 41 41 ILE HD13 H 1 0.71 0.01 . 1 . . . . . . . . 4516 1 374 . 1 1 42 42 PRO CA C 13 62.4 0.20 . 1 . . . . . . . . 4516 1 375 . 1 1 42 42 PRO HA H 1 4.60 0.01 . 1 . . . . . . . . 4516 1 376 . 1 1 42 42 PRO CB C 13 30.0 0.20 . 1 . . . . . . . . 4516 1 377 . 1 1 42 42 PRO HB2 H 1 2.51 0.01 . 2 . . . . . . . . 4516 1 378 . 1 1 43 43 GLN N N 15 116.8 0.25 . 1 . . . . . . . . 4516 1 379 . 1 1 43 43 GLN H H 1 9.34 0.01 . 1 . . . . . . . . 4516 1 380 . 1 1 43 43 GLN CA C 13 56.5 0.20 . 1 . . . . . . . . 4516 1 381 . 1 1 43 43 GLN HA H 1 3.94 0.01 . 1 . . . . . . . . 4516 1 382 . 1 1 43 43 GLN CB C 13 24.5 0.20 . 1 . . . . . . . . 4516 1 383 . 1 1 43 43 GLN HB2 H 1 2.25 0.01 . 2 . . . . . . . . 4516 1 384 . 1 1 43 43 GLN HB3 H 1 2.18 0.01 . 2 . . . . . . . . 4516 1 385 . 1 1 43 43 GLN HG2 H 1 2.37 0.01 . 2 . . . . . . . . 4516 1 386 . 1 1 44 44 GLY N N 15 105.9 0.25 . 1 . . . . . . . . 4516 1 387 . 1 1 44 44 GLY H H 1 7.70 0.01 . 1 . . . . . . . . 4516 1 388 . 1 1 44 44 GLY CA C 13 43.0 0.20 . 1 . . . . . . . . 4516 1 389 . 1 1 44 44 GLY HA2 H 1 3.80 0.01 . 2 . . . . . . . . 4516 1 390 . 1 1 44 44 GLY HA3 H 1 4.35 0.01 . 2 . . . . . . . . 4516 1 391 . 1 1 45 45 ALA N N 15 121.6 0.25 . 1 . . . . . . . . 4516 1 392 . 1 1 45 45 ALA H H 1 9.09 0.01 . 1 . . . . . . . . 4516 1 393 . 1 1 45 45 ALA CA C 13 53.2 0.20 . 1 . . . . . . . . 4516 1 394 . 1 1 45 45 ALA HA H 1 4.06 0.01 . 1 . . . . . . . . 4516 1 395 . 1 1 45 45 ALA CB C 13 16.6 0.20 . 1 . . . . . . . . 4516 1 396 . 1 1 45 45 ALA HB1 H 1 1.54 0.01 . 1 . . . . . . . . 4516 1 397 . 1 1 45 45 ALA HB2 H 1 1.54 0.01 . 1 . . . . . . . . 4516 1 398 . 1 1 45 45 ALA HB3 H 1 1.54 0.01 . 1 . . . . . . . . 4516 1 399 . 1 1 46 46 ALA N N 15 120.0 0.25 . 1 . . . . . . . . 4516 1 400 . 1 1 46 46 ALA H H 1 8.02 0.01 . 1 . . . . . . . . 4516 1 401 . 1 1 46 46 ALA CA C 13 53.3 0.20 . 1 . . . . . . . . 4516 1 402 . 1 1 46 46 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 4516 1 403 . 1 1 46 46 ALA CB C 13 16.7 0.20 . 1 . . . . . . . . 4516 1 404 . 1 1 46 46 ALA HB1 H 1 1.26 0.01 . 1 . . . . . . . . 4516 1 405 . 1 1 46 46 ALA HB2 H 1 1.26 0.01 . 1 . . . . . . . . 4516 1 406 . 1 1 46 46 ALA HB3 H 1 1.26 0.01 . 1 . . . . . . . . 4516 1 407 . 1 1 47 47 GLU N N 15 125.0 0.25 . 1 . . . . . . . . 4516 1 408 . 1 1 47 47 GLU H H 1 9.61 0.01 . 1 . . . . . . . . 4516 1 409 . 1 1 47 47 GLU CA C 13 58.2 0.20 . 1 . . . . . . . . 4516 1 410 . 1 1 47 47 GLU HA H 1 3.81 0.01 . 1 . . . . . . . . 4516 1 411 . 1 1 47 47 GLU CB C 13 27.8 0.20 . 1 . . . . . . . . 4516 1 412 . 1 1 47 47 GLU HB2 H 1 2.09 0.01 . 2 . . . . . . . . 4516 1 413 . 1 1 47 47 GLU HB3 H 1 1.96 0.01 . 2 . . . . . . . . 4516 1 414 . 1 1 48 48 SER N N 15 113.7 0.25 . 1 . . . . . . . . 4516 1 415 . 1 1 48 48 SER H H 1 7.95 0.01 . 1 . . . . . . . . 4516 1 416 . 1 1 48 48 SER CA C 13 60.3 0.20 . 1 . . . . . . . . 4516 1 417 . 1 1 48 48 SER HA H 1 4.10 0.01 . 1 . . . . . . . . 4516 1 418 . 1 1 48 48 SER CB C 13 60.8 0.20 . 1 . . . . . . . . 4516 1 419 . 1 1 48 48 SER HB2 H 1 3.90 0.01 . 2 . . . . . . . . 4516 1 420 . 1 1 49 49 ASP N N 15 120.0 0.25 . 1 . . . . . . . . 4516 1 421 . 1 1 49 49 ASP H H 1 7.65 0.01 . 1 . . . . . . . . 4516 1 422 . 1 1 49 49 ASP CA C 13 55.3 0.20 . 1 . . . . . . . . 4516 1 423 . 1 1 49 49 ASP HA H 1 4.40 0.01 . 1 . . . . . . . . 4516 1 424 . 1 1 49 49 ASP CB C 13 42.3 0.20 . 1 . . . . . . . . 4516 1 425 . 1 1 49 49 ASP HB2 H 1 2.67 0.01 . 2 . . . . . . . . 4516 1 426 . 1 1 49 49 ASP HB3 H 1 2.55 0.01 . 2 . . . . . . . . 4516 1 427 . 1 1 50 50 GLY N N 15 103.1 0.25 . 1 . . . . . . . . 4516 1 428 . 1 1 50 50 GLY H H 1 7.37 0.01 . 1 . . . . . . . . 4516 1 429 . 1 1 50 50 GLY CA C 13 44.6 0.20 . 1 . . . . . . . . 4516 1 430 . 1 1 50 50 GLY HA2 H 1 3.90 0.01 . 2 . . . . . . . . 4516 1 431 . 1 1 50 50 GLY HA3 H 1 4.08 0.01 . 2 . . . . . . . . 4516 1 432 . 1 1 51 51 ARG N N 15 117.4 0.25 . 1 . . . . . . . . 4516 1 433 . 1 1 51 51 ARG H H 1 7.95 0.01 . 1 . . . . . . . . 4516 1 434 . 1 1 51 51 ARG CA C 13 56.5 0.20 . 1 . . . . . . . . 4516 1 435 . 1 1 51 51 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . 4516 1 436 . 1 1 51 51 ARG CB C 13 31.2 0.20 . 1 . . . . . . . . 4516 1 437 . 1 1 51 51 ARG HB2 H 1 2.05 0.01 . 2 . . . . . . . . 4516 1 438 . 1 1 51 51 ARG HG2 H 1 1.72 0.01 . 2 . . . . . . . . 4516 1 439 . 1 1 51 51 ARG HD2 H 1 3.19 0.01 . 2 . . . . . . . . 4516 1 440 . 1 1 51 51 ARG HD3 H 1 3.45 0.01 . 2 . . . . . . . . 4516 1 441 . 1 1 52 52 ILE N N 15 120.9 0.25 . 1 . . . . . . . . 4516 1 442 . 1 1 52 52 ILE H H 1 8.37 0.01 . 1 . . . . . . . . 4516 1 443 . 1 1 52 52 ILE CA C 13 60.0 0.20 . 1 . . . . . . . . 4516 1 444 . 1 1 52 52 ILE HA H 1 4.22 0.01 . 1 . . . . . . . . 4516 1 445 . 1 1 52 52 ILE CB C 13 37.8 0.20 . 1 . . . . . . . . 4516 1 446 . 1 1 52 52 ILE HB H 1 1.36 0.01 . 1 . . . . . . . . 4516 1 447 . 1 1 52 52 ILE CG2 C 13 16.2 0.20 . 2 . . . . . . . . 4516 1 448 . 1 1 52 52 ILE HG21 H 1 0.81 0.01 . 1 . . . . . . . . 4516 1 449 . 1 1 52 52 ILE HG22 H 1 0.81 0.01 . 1 . . . . . . . . 4516 1 450 . 1 1 52 52 ILE HG23 H 1 0.81 0.01 . 1 . . . . . . . . 4516 1 451 . 1 1 52 52 ILE HG12 H 1 1.73 0.01 . 2 . . . . . . . . 4516 1 452 . 1 1 52 52 ILE HG13 H 1 1.25 0.01 . 2 . . . . . . . . 4516 1 453 . 1 1 52 52 ILE CD1 C 13 12.9 0.20 . 1 . . . . . . . . 4516 1 454 . 1 1 52 52 ILE HD11 H 1 0.75 0.01 . 1 . . . . . . . . 4516 1 455 . 1 1 52 52 ILE HD12 H 1 0.75 0.01 . 1 . . . . . . . . 4516 1 456 . 1 1 52 52 ILE HD13 H 1 0.75 0.01 . 1 . . . . . . . . 4516 1 457 . 1 1 53 53 HIS N N 15 123.4 0.25 . 1 . . . . . . . . 4516 1 458 . 1 1 53 53 HIS H H 1 9.09 0.01 . 1 . . . . . . . . 4516 1 459 . 1 1 53 53 HIS CA C 13 53.0 0.20 . 1 . . . . . . . . 4516 1 460 . 1 1 53 53 HIS HA H 1 4.82 0.01 . 1 . . . . . . . . 4516 1 461 . 1 1 53 53 HIS CB C 13 31.5 0.20 . 1 . . . . . . . . 4516 1 462 . 1 1 53 53 HIS HB2 H 1 3.29 0.01 . 2 . . . . . . . . 4516 1 463 . 1 1 53 53 HIS HB3 H 1 2.99 0.01 . 2 . . . . . . . . 4516 1 464 . 1 1 53 53 HIS HD2 H 1 8.42 0.01 . 1 . . . . . . . . 4516 1 465 . 1 1 53 53 HIS HE1 H 1 7.31 0.01 . 1 . . . . . . . . 4516 1 466 . 1 1 54 54 LYS N N 15 120.6 0.25 . 1 . . . . . . . . 4516 1 467 . 1 1 54 54 LYS H H 1 8.65 0.01 . 1 . . . . . . . . 4516 1 468 . 1 1 54 54 LYS CA C 13 56.3 0.20 . 1 . . . . . . . . 4516 1 469 . 1 1 54 54 LYS HA H 1 3.69 0.01 . 1 . . . . . . . . 4516 1 470 . 1 1 54 54 LYS CB C 13 30.5 0.20 . 1 . . . . . . . . 4516 1 471 . 1 1 54 54 LYS HB2 H 1 1.77 0.01 . 2 . . . . . . . . 4516 1 472 . 1 1 54 54 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 4516 1 473 . 1 1 54 54 LYS HG2 H 1 1.30 0.01 . 2 . . . . . . . . 4516 1 474 . 1 1 54 54 LYS HD2 H 1 1.51 0.01 . 2 . . . . . . . . 4516 1 475 . 1 1 54 54 LYS HE2 H 1 2.98 0.01 . 2 . . . . . . . . 4516 1 476 . 1 1 55 55 GLY N N 15 115.0 0.25 . 1 . . . . . . . . 4516 1 477 . 1 1 55 55 GLY H H 1 9.29 0.01 . 1 . . . . . . . . 4516 1 478 . 1 1 55 55 GLY CA C 13 43.1 0.20 . 1 . . . . . . . . 4516 1 479 . 1 1 55 55 GLY HA2 H 1 3.69 0.01 . 2 . . . . . . . . 4516 1 480 . 1 1 55 55 GLY HA3 H 1 4.66 0.01 . 2 . . . . . . . . 4516 1 481 . 1 1 56 56 ASP N N 15 121.9 0.25 . 1 . . . . . . . . 4516 1 482 . 1 1 56 56 ASP H H 1 8.02 0.01 . 1 . . . . . . . . 4516 1 483 . 1 1 56 56 ASP CA C 13 54.2 0.20 . 1 . . . . . . . . 4516 1 484 . 1 1 56 56 ASP HA H 1 4.91 0.01 . 1 . . . . . . . . 4516 1 485 . 1 1 56 56 ASP CB C 13 39.1 0.20 . 1 . . . . . . . . 4516 1 486 . 1 1 56 56 ASP HB2 H 1 2.70 0.01 . 2 . . . . . . . . 4516 1 487 . 1 1 56 56 ASP HB3 H 1 2.58 0.01 . 2 . . . . . . . . 4516 1 488 . 1 1 57 57 ARG N N 15 122.8 0.25 . 1 . . . . . . . . 4516 1 489 . 1 1 57 57 ARG H H 1 8.97 0.01 . 1 . . . . . . . . 4516 1 490 . 1 1 57 57 ARG CA C 13 52.1 0.20 . 1 . . . . . . . . 4516 1 491 . 1 1 57 57 ARG HA H 1 4.68 0.01 . 1 . . . . . . . . 4516 1 492 . 1 1 57 57 ARG CB C 13 31.6 0.20 . 1 . . . . . . . . 4516 1 493 . 1 1 57 57 ARG HB2 H 1 1.73 0.01 . 2 . . . . . . . . 4516 1 494 . 1 1 57 57 ARG HG2 H 1 1.44 0.01 . 2 . . . . . . . . 4516 1 495 . 1 1 57 57 ARG HD2 H 1 2.89 0.01 . 2 . . . . . . . . 4516 1 496 . 1 1 58 58 VAL N N 15 126.5 0.25 . 1 . . . . . . . . 4516 1 497 . 1 1 58 58 VAL H H 1 8.94 0.01 . 1 . . . . . . . . 4516 1 498 . 1 1 58 58 VAL CA C 13 60.4 0.20 . 1 . . . . . . . . 4516 1 499 . 1 1 58 58 VAL HA H 1 3.87 0.01 . 1 . . . . . . . . 4516 1 500 . 1 1 58 58 VAL CB C 13 29.0 0.20 . 1 . . . . . . . . 4516 1 501 . 1 1 58 58 VAL HB H 1 1.72 0.01 . 1 . . . . . . . . 4516 1 502 . 1 1 58 58 VAL CG1 C 13 18.1 0.20 . 1 . . . . . . . . 4516 1 503 . 1 1 58 58 VAL HG11 H 1 0.54 0.01 . 2 . . . . . . . . 4516 1 504 . 1 1 58 58 VAL HG12 H 1 0.54 0.01 . 2 . . . . . . . . 4516 1 505 . 1 1 58 58 VAL HG13 H 1 0.54 0.01 . 2 . . . . . . . . 4516 1 506 . 1 1 58 58 VAL CG2 C 13 20.9 0.20 . 1 . . . . . . . . 4516 1 507 . 1 1 58 58 VAL HG21 H 1 0.62 0.01 . 2 . . . . . . . . 4516 1 508 . 1 1 58 58 VAL HG22 H 1 0.62 0.01 . 2 . . . . . . . . 4516 1 509 . 1 1 58 58 VAL HG23 H 1 0.62 0.01 . 2 . . . . . . . . 4516 1 510 . 1 1 59 59 LEU N N 15 127.2 0.25 . 1 . . . . . . . . 4516 1 511 . 1 1 59 59 LEU H H 1 9.25 0.01 . 1 . . . . . . . . 4516 1 512 . 1 1 59 59 LEU CA C 13 54.2 0.20 . 1 . . . . . . . . 4516 1 513 . 1 1 59 59 LEU HA H 1 4.40 0.01 . 1 . . . . . . . . 4516 1 514 . 1 1 59 59 LEU CB C 13 40.7 0.20 . 1 . . . . . . . . 4516 1 515 . 1 1 59 59 LEU HB2 H 1 1.41 0.01 . 2 . . . . . . . . 4516 1 516 . 1 1 59 59 LEU HB3 H 1 1.31 0.01 . 2 . . . . . . . . 4516 1 517 . 1 1 59 59 LEU HG H 1 1.30 0.01 . 1 . . . . . . . . 4516 1 518 . 1 1 59 59 LEU CD1 C 13 23.9 0.20 . 2 . . . . . . . . 4516 1 519 . 1 1 59 59 LEU HD11 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 520 . 1 1 59 59 LEU HD12 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 521 . 1 1 59 59 LEU HD13 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 522 . 1 1 59 59 LEU CD2 C 13 20.9 0.20 . 2 . . . . . . . . 4516 1 523 . 1 1 59 59 LEU HD21 H 1 0.72 0.01 . 2 . . . . . . . . 4516 1 524 . 1 1 59 59 LEU HD22 H 1 0.72 0.01 . 2 . . . . . . . . 4516 1 525 . 1 1 59 59 LEU HD23 H 1 0.72 0.01 . 2 . . . . . . . . 4516 1 526 . 1 1 60 60 ALA N N 15 118.7 0.25 . 1 . . . . . . . . 4516 1 527 . 1 1 60 60 ALA H H 1 7.69 0.01 . 1 . . . . . . . . 4516 1 528 . 1 1 60 60 ALA CA C 13 50.6 0.20 . 1 . . . . . . . . 4516 1 529 . 1 1 60 60 ALA HA H 1 4.97 0.01 . 1 . . . . . . . . 4516 1 530 . 1 1 60 60 ALA CB C 13 20.2 0.20 . 1 . . . . . . . . 4516 1 531 . 1 1 60 60 ALA HB1 H 1 1.10 0.01 . 1 . . . . . . . . 4516 1 532 . 1 1 60 60 ALA HB2 H 1 1.10 0.01 . 1 . . . . . . . . 4516 1 533 . 1 1 60 60 ALA HB3 H 1 1.10 0.01 . 1 . . . . . . . . 4516 1 534 . 1 1 61 61 VAL N N 15 119.7 0.25 . 1 . . . . . . . . 4516 1 535 . 1 1 61 61 VAL H H 1 8.35 0.01 . 1 . . . . . . . . 4516 1 536 . 1 1 61 61 VAL CA C 13 58.8 0.20 . 1 . . . . . . . . 4516 1 537 . 1 1 61 61 VAL HA H 1 4.44 0.01 . 1 . . . . . . . . 4516 1 538 . 1 1 61 61 VAL CB C 13 32.1 0.20 . 1 . . . . . . . . 4516 1 539 . 1 1 61 61 VAL HB H 1 1.67 0.01 . 1 . . . . . . . . 4516 1 540 . 1 1 61 61 VAL CG1 C 13 17.6 0.20 . 1 . . . . . . . . 4516 1 541 . 1 1 61 61 VAL HG11 H 1 0.77 0.01 . 2 . . . . . . . . 4516 1 542 . 1 1 61 61 VAL HG12 H 1 0.77 0.01 . 2 . . . . . . . . 4516 1 543 . 1 1 61 61 VAL HG13 H 1 0.77 0.01 . 2 . . . . . . . . 4516 1 544 . 1 1 61 61 VAL HG21 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 545 . 1 1 61 61 VAL HG22 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 546 . 1 1 61 61 VAL HG23 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 547 . 1 1 62 62 ASN N N 15 129.1 0.25 . 1 . . . . . . . . 4516 1 548 . 1 1 62 62 ASN H H 1 10.33 0.01 . 1 . . . . . . . . 4516 1 549 . 1 1 62 62 ASN CA C 13 52.5 0.20 . 1 . . . . . . . . 4516 1 550 . 1 1 62 62 ASN HA H 1 4.56 0.01 . 1 . . . . . . . . 4516 1 551 . 1 1 62 62 ASN CB C 13 35.0 0.20 . 1 . . . . . . . . 4516 1 552 . 1 1 62 62 ASN HB2 H 1 3.17 0.01 . 2 . . . . . . . . 4516 1 553 . 1 1 62 62 ASN HB3 H 1 3.02 0.01 . 2 . . . . . . . . 4516 1 554 . 1 1 63 63 GLY N N 15 103.4 0.25 . 1 . . . . . . . . 4516 1 555 . 1 1 63 63 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 4516 1 556 . 1 1 63 63 GLY CA C 13 43.2 0.20 . 1 . . . . . . . . 4516 1 557 . 1 1 63 63 GLY HA2 H 1 3.49 0.01 . 2 . . . . . . . . 4516 1 558 . 1 1 63 63 GLY HA3 H 1 4.07 0.01 . 2 . . . . . . . . 4516 1 559 . 1 1 64 64 VAL N N 15 123.7 0.25 . 1 . . . . . . . . 4516 1 560 . 1 1 64 64 VAL H H 1 8.01 0.01 . 1 . . . . . . . . 4516 1 561 . 1 1 64 64 VAL CA C 13 60.5 0.20 . 1 . . . . . . . . 4516 1 562 . 1 1 64 64 VAL HA H 1 4.00 0.01 . 1 . . . . . . . . 4516 1 563 . 1 1 64 64 VAL CB C 13 29.8 0.20 . 1 . . . . . . . . 4516 1 564 . 1 1 64 64 VAL HB H 1 2.19 0.01 . 1 . . . . . . . . 4516 1 565 . 1 1 64 64 VAL CG1 C 13 19.2 0.20 . 1 . . . . . . . . 4516 1 566 . 1 1 64 64 VAL HG11 H 1 0.91 0.01 . 1 . . . . . . . . 4516 1 567 . 1 1 64 64 VAL HG12 H 1 0.91 0.01 . 1 . . . . . . . . 4516 1 568 . 1 1 64 64 VAL HG13 H 1 0.91 0.01 . 1 . . . . . . . . 4516 1 569 . 1 1 64 64 VAL HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4516 1 570 . 1 1 64 64 VAL HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4516 1 571 . 1 1 64 64 VAL HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4516 1 572 . 1 1 65 65 SER N N 15 120.9 0.25 . 1 . . . . . . . . 4516 1 573 . 1 1 65 65 SER H H 1 8.68 0.01 . 1 . . . . . . . . 4516 1 574 . 1 1 65 65 SER CA C 13 56.6 0.20 . 1 . . . . . . . . 4516 1 575 . 1 1 65 65 SER HA H 1 4.33 0.01 . 1 . . . . . . . . 4516 1 576 . 1 1 65 65 SER CB C 13 61.7 0.20 . 1 . . . . . . . . 4516 1 577 . 1 1 65 65 SER HB2 H 1 3.82 0.01 . 2 . . . . . . . . 4516 1 578 . 1 1 65 65 SER HB3 H 1 4.04 0.01 . 2 . . . . . . . . 4516 1 579 . 1 1 66 66 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 4516 1 580 . 1 1 66 66 LEU CA C 13 52.3 0.20 . 1 . . . . . . . . 4516 1 581 . 1 1 66 66 LEU HA H 1 4.43 0.01 . 1 . . . . . . . . 4516 1 582 . 1 1 66 66 LEU CB C 13 39.0 0.20 . 1 . . . . . . . . 4516 1 583 . 1 1 66 66 LEU HB2 H 1 1.63 0.01 . 2 . . . . . . . . 4516 1 584 . 1 1 66 66 LEU HB3 H 1 1.42 0.01 . 2 . . . . . . . . 4516 1 585 . 1 1 66 66 LEU HG H 1 1.61 0.01 . 1 . . . . . . . . 4516 1 586 . 1 1 66 66 LEU HD11 H 1 0.69 0.01 . 2 . . . . . . . . 4516 1 587 . 1 1 66 66 LEU HD12 H 1 0.69 0.01 . 2 . . . . . . . . 4516 1 588 . 1 1 66 66 LEU HD13 H 1 0.69 0.01 . 2 . . . . . . . . 4516 1 589 . 1 1 66 66 LEU HD21 H 1 0.62 0.01 . 2 . . . . . . . . 4516 1 590 . 1 1 66 66 LEU HD22 H 1 0.62 0.01 . 2 . . . . . . . . 4516 1 591 . 1 1 66 66 LEU HD23 H 1 0.62 0.01 . 2 . . . . . . . . 4516 1 592 . 1 1 67 67 GLU N N 15 122.8 0.25 . 1 . . . . . . . . 4516 1 593 . 1 1 67 67 GLU H H 1 8.23 0.01 . 1 . . . . . . . . 4516 1 594 . 1 1 67 67 GLU CA C 13 56.8 0.20 . 1 . . . . . . . . 4516 1 595 . 1 1 67 67 GLU HA H 1 4.01 0.01 . 1 . . . . . . . . 4516 1 596 . 1 1 67 67 GLU CB C 13 27.1 0.20 . 1 . . . . . . . . 4516 1 597 . 1 1 67 67 GLU HB2 H 1 2.23 0.01 . 2 . . . . . . . . 4516 1 598 . 1 1 67 67 GLU HB3 H 1 1.99 0.01 . 2 . . . . . . . . 4516 1 599 . 1 1 68 68 GLY N N 15 116.0 0.25 . 1 . . . . . . . . 4516 1 600 . 1 1 68 68 GLY H H 1 9.17 0.01 . 1 . . . . . . . . 4516 1 601 . 1 1 68 68 GLY CA C 13 43.6 0.20 . 1 . . . . . . . . 4516 1 602 . 1 1 68 68 GLY HA2 H 1 3.63 0.01 . 2 . . . . . . . . 4516 1 603 . 1 1 68 68 GLY HA3 H 1 4.20 0.01 . 2 . . . . . . . . 4516 1 604 . 1 1 69 69 ALA N N 15 122.5 0.25 . 1 . . . . . . . . 4516 1 605 . 1 1 69 69 ALA H H 1 7.94 0.01 . 1 . . . . . . . . 4516 1 606 . 1 1 69 69 ALA CA C 13 50.9 0.20 . 1 . . . . . . . . 4516 1 607 . 1 1 69 69 ALA HA H 1 4.51 0.01 . 1 . . . . . . . . 4516 1 608 . 1 1 69 69 ALA CB C 13 17.6 0.20 . 1 . . . . . . . . 4516 1 609 . 1 1 69 69 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 4516 1 610 . 1 1 69 69 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 4516 1 611 . 1 1 69 69 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 4516 1 612 . 1 1 70 70 THR N N 15 112.5 0.25 . 1 . . . . . . . . 4516 1 613 . 1 1 70 70 THR H H 1 8.33 0.01 . 1 . . . . . . . . 4516 1 614 . 1 1 70 70 THR CA C 13 59.5 0.20 . 1 . . . . . . . . 4516 1 615 . 1 1 70 70 THR HA H 1 4.46 0.01 . 1 . . . . . . . . 4516 1 616 . 1 1 70 70 THR CB C 13 69.4 0.20 . 1 . . . . . . . . 4516 1 617 . 1 1 70 70 THR HB H 1 4.66 0.01 . 1 . . . . . . . . 4516 1 618 . 1 1 70 70 THR HG21 H 1 1.29 0.01 . 1 . . . . . . . . 4516 1 619 . 1 1 70 70 THR HG22 H 1 1.29 0.01 . 1 . . . . . . . . 4516 1 620 . 1 1 70 70 THR HG23 H 1 1.29 0.01 . 1 . . . . . . . . 4516 1 621 . 1 1 71 71 HIS N N 15 121.3 0.25 . 1 . . . . . . . . 4516 1 622 . 1 1 71 71 HIS H H 1 9.18 0.01 . 1 . . . . . . . . 4516 1 623 . 1 1 71 71 HIS CA C 13 60.2 0.20 . 1 . . . . . . . . 4516 1 624 . 1 1 71 71 HIS HA H 1 3.98 0.01 . 1 . . . . . . . . 4516 1 625 . 1 1 71 71 HIS CB C 13 27.9 0.20 . 1 . . . . . . . . 4516 1 626 . 1 1 71 71 HIS HB2 H 1 3.53 0.01 . 2 . . . . . . . . 4516 1 627 . 1 1 71 71 HIS HB3 H 1 3.19 0.01 . 2 . . . . . . . . 4516 1 628 . 1 1 71 71 HIS HD2 H 1 8.44 0.01 . 1 . . . . . . . . 4516 1 629 . 1 1 71 71 HIS HE1 H 1 6.84 0.01 . 1 . . . . . . . . 4516 1 630 . 1 1 72 72 LYS N N 15 115.6 0.25 . 1 . . . . . . . . 4516 1 631 . 1 1 72 72 LYS H H 1 8.77 0.01 . 1 . . . . . . . . 4516 1 632 . 1 1 72 72 LYS CA C 13 57.9 0.20 . 1 . . . . . . . . 4516 1 633 . 1 1 72 72 LYS HA H 1 3.89 0.01 . 1 . . . . . . . . 4516 1 634 . 1 1 72 72 LYS CB C 13 31.0 0.20 . 1 . . . . . . . . 4516 1 635 . 1 1 72 72 LYS HB2 H 1 1.94 0.01 . 2 . . . . . . . . 4516 1 636 . 1 1 72 72 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 4516 1 637 . 1 1 72 72 LYS HG2 H 1 1.36 0.01 . 2 . . . . . . . . 4516 1 638 . 1 1 72 72 LYS HD2 H 1 1.52 0.01 . 2 . . . . . . . . 4516 1 639 . 1 1 72 72 LYS HE2 H 1 3.06 0.01 . 2 . . . . . . . . 4516 1 640 . 1 1 73 73 GLN N N 15 117.2 0.25 . 1 . . . . . . . . 4516 1 641 . 1 1 73 73 GLN H H 1 7.59 0.01 . 1 . . . . . . . . 4516 1 642 . 1 1 73 73 GLN CA C 13 56.7 0.20 . 1 . . . . . . . . 4516 1 643 . 1 1 73 73 GLN HA H 1 4.00 0.01 . 1 . . . . . . . . 4516 1 644 . 1 1 73 73 GLN CB C 13 26.6 0.20 . 1 . . . . . . . . 4516 1 645 . 1 1 73 73 GLN HB2 H 1 1.99 0.01 . 2 . . . . . . . . 4516 1 646 . 1 1 73 73 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 4516 1 647 . 1 1 73 73 GLN HG3 H 1 2.18 0.01 . 2 . . . . . . . . 4516 1 648 . 1 1 74 74 ALA N N 15 123.1 0.25 . 1 . . . . . . . . 4516 1 649 . 1 1 74 74 ALA H H 1 8.54 0.01 . 1 . . . . . . . . 4516 1 650 . 1 1 74 74 ALA CA C 13 53.5 0.20 . 1 . . . . . . . . 4516 1 651 . 1 1 74 74 ALA HA H 1 3.83 0.01 . 1 . . . . . . . . 4516 1 652 . 1 1 74 74 ALA CB C 13 17.1 0.20 . 1 . . . . . . . . 4516 1 653 . 1 1 74 74 ALA HB1 H 1 1.30 0.01 . 1 . . . . . . . . 4516 1 654 . 1 1 74 74 ALA HB2 H 1 1.30 0.01 . 1 . . . . . . . . 4516 1 655 . 1 1 74 74 ALA HB3 H 1 1.30 0.01 . 1 . . . . . . . . 4516 1 656 . 1 1 75 75 VAL N N 15 118.4 0.25 . 1 . . . . . . . . 4516 1 657 . 1 1 75 75 VAL H H 1 8.30 0.01 . 1 . . . . . . . . 4516 1 658 . 1 1 75 75 VAL CA C 13 65.1 0.20 . 1 . . . . . . . . 4516 1 659 . 1 1 75 75 VAL HA H 1 3.56 0.01 . 1 . . . . . . . . 4516 1 660 . 1 1 75 75 VAL CB C 13 29.8 0.20 . 1 . . . . . . . . 4516 1 661 . 1 1 75 75 VAL HB H 1 1.82 0.01 . 1 . . . . . . . . 4516 1 662 . 1 1 75 75 VAL HG11 H 1 0.79 0.01 . 2 . . . . . . . . 4516 1 663 . 1 1 75 75 VAL HG12 H 1 0.79 0.01 . 2 . . . . . . . . 4516 1 664 . 1 1 75 75 VAL HG13 H 1 0.79 0.01 . 2 . . . . . . . . 4516 1 665 . 1 1 75 75 VAL HG21 H 1 0.67 0.01 . 2 . . . . . . . . 4516 1 666 . 1 1 75 75 VAL HG22 H 1 0.67 0.01 . 2 . . . . . . . . 4516 1 667 . 1 1 75 75 VAL HG23 H 1 0.67 0.01 . 2 . . . . . . . . 4516 1 668 . 1 1 76 76 GLU N N 15 119.4 0.25 . 1 . . . . . . . . 4516 1 669 . 1 1 76 76 GLU H H 1 8.23 0.01 . 1 . . . . . . . . 4516 1 670 . 1 1 76 76 GLU CA C 13 57.2 0.20 . 1 . . . . . . . . 4516 1 671 . 1 1 76 76 GLU HA H 1 4.03 0.01 . 1 . . . . . . . . 4516 1 672 . 1 1 76 76 GLU CB C 13 27.1 0.20 . 1 . . . . . . . . 4516 1 673 . 1 1 76 76 GLU HB2 H 1 1.96 0.01 . 2 . . . . . . . . 4516 1 674 . 1 1 76 76 GLU HB3 H 1 1.86 0.01 . 2 . . . . . . . . 4516 1 675 . 1 1 76 76 GLU HG2 H 1 2.39 0.01 . 2 . . . . . . . . 4516 1 676 . 1 1 76 76 GLU HG3 H 1 2.16 0.01 . 2 . . . . . . . . 4516 1 677 . 1 1 77 77 THR N N 15 116.3 0.25 . 1 . . . . . . . . 4516 1 678 . 1 1 77 77 THR H H 1 7.98 0.01 . 1 . . . . . . . . 4516 1 679 . 1 1 77 77 THR CA C 13 65.2 0.20 . 1 . . . . . . . . 4516 1 680 . 1 1 77 77 THR HA H 1 4.21 0.01 . 1 . . . . . . . . 4516 1 681 . 1 1 77 77 THR CB C 13 66.2 0.20 . 1 . . . . . . . . 4516 1 682 . 1 1 77 77 THR HB H 1 3.87 0.01 . 1 . . . . . . . . 4516 1 683 . 1 1 77 77 THR HG21 H 1 1.03 0.01 . 1 . . . . . . . . 4516 1 684 . 1 1 77 77 THR HG22 H 1 1.03 0.01 . 1 . . . . . . . . 4516 1 685 . 1 1 77 77 THR HG23 H 1 1.03 0.01 . 1 . . . . . . . . 4516 1 686 . 1 1 78 78 LEU N N 15 119.9 0.25 . 1 . . . . . . . . 4516 1 687 . 1 1 78 78 LEU H H 1 8.02 0.01 . 1 . . . . . . . . 4516 1 688 . 1 1 78 78 LEU CA C 13 56.4 0.20 . 1 . . . . . . . . 4516 1 689 . 1 1 78 78 LEU HA H 1 3.78 0.01 . 1 . . . . . . . . 4516 1 690 . 1 1 78 78 LEU CB C 13 39.9 0.20 . 1 . . . . . . . . 4516 1 691 . 1 1 78 78 LEU HB2 H 1 2.07 0.01 . 2 . . . . . . . . 4516 1 692 . 1 1 78 78 LEU HB3 H 1 1.46 0.01 . 2 . . . . . . . . 4516 1 693 . 1 1 78 78 LEU HG H 1 1.70 0.01 . 1 . . . . . . . . 4516 1 694 . 1 1 78 78 LEU CD1 C 13 23.5 0.20 . 2 . . . . . . . . 4516 1 695 . 1 1 78 78 LEU HD11 H 1 0.67 0.01 . 1 . . . . . . . . 4516 1 696 . 1 1 78 78 LEU HD12 H 1 0.67 0.01 . 1 . . . . . . . . 4516 1 697 . 1 1 78 78 LEU HD13 H 1 0.67 0.01 . 1 . . . . . . . . 4516 1 698 . 1 1 78 78 LEU CD2 C 13 23.7 0.20 . 2 . . . . . . . . 4516 1 699 . 1 1 78 78 LEU HD21 H 1 0.67 0.01 . 1 . . . . . . . . 4516 1 700 . 1 1 78 78 LEU HD22 H 1 0.67 0.01 . 1 . . . . . . . . 4516 1 701 . 1 1 78 78 LEU HD23 H 1 0.67 0.01 . 1 . . . . . . . . 4516 1 702 . 1 1 79 79 ARG N N 15 118.7 0.25 . 1 . . . . . . . . 4516 1 703 . 1 1 79 79 ARG H H 1 8.56 0.01 . 1 . . . . . . . . 4516 1 704 . 1 1 79 79 ARG CA C 13 57.1 0.20 . 1 . . . . . . . . 4516 1 705 . 1 1 79 79 ARG HA H 1 4.37 0.01 . 1 . . . . . . . . 4516 1 706 . 1 1 79 79 ARG CB C 13 28.8 0.20 . 1 . . . . . . . . 4516 1 707 . 1 1 79 79 ARG HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4516 1 708 . 1 1 79 79 ARG HB3 H 1 1.71 0.01 . 2 . . . . . . . . 4516 1 709 . 1 1 79 79 ARG HG2 H 1 1.74 0.01 . 2 . . . . . . . . 4516 1 710 . 1 1 79 79 ARG HD2 H 1 3.15 0.01 . 2 . . . . . . . . 4516 1 711 . 1 1 80 80 ASN N N 15 120.6 0.25 . 1 . . . . . . . . 4516 1 712 . 1 1 80 80 ASN H H 1 8.01 0.01 . 1 . . . . . . . . 4516 1 713 . 1 1 80 80 ASN CA C 13 51.6 0.20 . 1 . . . . . . . . 4516 1 714 . 1 1 80 80 ASN HA H 1 4.81 0.01 . 1 . . . . . . . . 4516 1 715 . 1 1 80 80 ASN CB C 13 35.2 0.20 . 1 . . . . . . . . 4516 1 716 . 1 1 80 80 ASN HB2 H 1 3.15 0.01 . 2 . . . . . . . . 4516 1 717 . 1 1 80 80 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 4516 1 718 . 1 1 81 81 THR N N 15 110.3 0.25 . 1 . . . . . . . . 4516 1 719 . 1 1 81 81 THR H H 1 7.55 0.01 . 1 . . . . . . . . 4516 1 720 . 1 1 81 81 THR CA C 13 58.1 0.20 . 1 . . . . . . . . 4516 1 721 . 1 1 81 81 THR HA H 1 4.44 0.01 . 1 . . . . . . . . 4516 1 722 . 1 1 81 81 THR CB C 13 70.7 0.20 . 1 . . . . . . . . 4516 1 723 . 1 1 81 81 THR HB H 1 4.29 0.01 . 1 . . . . . . . . 4516 1 724 . 1 1 81 81 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 4516 1 725 . 1 1 81 81 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 4516 1 726 . 1 1 81 81 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 4516 1 727 . 1 1 82 82 GLY N N 15 109.3 0.25 . 1 . . . . . . . . 4516 1 728 . 1 1 82 82 GLY H H 1 8.36 0.01 . 1 . . . . . . . . 4516 1 729 . 1 1 82 82 GLY CA C 13 42.2 0.20 . 1 . . . . . . . . 4516 1 730 . 1 1 82 82 GLY HA2 H 1 3.78 0.01 . 2 . . . . . . . . 4516 1 731 . 1 1 82 82 GLY HA3 H 1 4.35 0.01 . 2 . . . . . . . . 4516 1 732 . 1 1 83 83 GLN N N 15 116.2 0.25 . 1 . . . . . . . . 4516 1 733 . 1 1 83 83 GLN H H 1 8.16 0.01 . 1 . . . . . . . . 4516 1 734 . 1 1 83 83 GLN CA C 13 56.5 0.20 . 1 . . . . . . . . 4516 1 735 . 1 1 83 83 GLN HA H 1 4.02 0.01 . 1 . . . . . . . . 4516 1 736 . 1 1 83 83 GLN CB C 13 27.0 0.20 . 1 . . . . . . . . 4516 1 737 . 1 1 83 83 GLN HB2 H 1 2.17 0.01 . 2 . . . . . . . . 4516 1 738 . 1 1 83 83 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 4516 1 739 . 1 1 84 84 VAL N N 15 116.2 0.25 . 1 . . . . . . . . 4516 1 740 . 1 1 84 84 VAL H H 1 7.72 0.01 . 1 . . . . . . . . 4516 1 741 . 1 1 84 84 VAL CA C 13 59.5 0.20 . 1 . . . . . . . . 4516 1 742 . 1 1 84 84 VAL HA H 1 4.67 0.01 . 1 . . . . . . . . 4516 1 743 . 1 1 84 84 VAL CB C 13 31.3 0.20 . 1 . . . . . . . . 4516 1 744 . 1 1 84 84 VAL HB H 1 1.81 0.01 . 1 . . . . . . . . 4516 1 745 . 1 1 84 84 VAL CG1 C 13 19.7 0.20 . 1 . . . . . . . . 4516 1 746 . 1 1 84 84 VAL HG11 H 1 0.86 0.01 . 2 . . . . . . . . 4516 1 747 . 1 1 84 84 VAL HG12 H 1 0.86 0.01 . 2 . . . . . . . . 4516 1 748 . 1 1 84 84 VAL HG13 H 1 0.86 0.01 . 2 . . . . . . . . 4516 1 749 . 1 1 84 84 VAL CG2 C 13 19.7 0.20 . 1 . . . . . . . . 4516 1 750 . 1 1 84 84 VAL HG21 H 1 0.66 0.01 . 2 . . . . . . . . 4516 1 751 . 1 1 84 84 VAL HG22 H 1 0.66 0.01 . 2 . . . . . . . . 4516 1 752 . 1 1 84 84 VAL HG23 H 1 0.66 0.01 . 2 . . . . . . . . 4516 1 753 . 1 1 85 85 VAL N N 15 128.4 0.25 . 1 . . . . . . . . 4516 1 754 . 1 1 85 85 VAL H H 1 9.01 0.01 . 1 . . . . . . . . 4516 1 755 . 1 1 85 85 VAL CA C 13 59.3 0.20 . 1 . . . . . . . . 4516 1 756 . 1 1 85 85 VAL HA H 1 4.46 0.01 . 1 . . . . . . . . 4516 1 757 . 1 1 85 85 VAL CB C 13 33.3 0.20 . 1 . . . . . . . . 4516 1 758 . 1 1 85 85 VAL HB H 1 1.81 0.01 . 1 . . . . . . . . 4516 1 759 . 1 1 85 85 VAL CG1 C 13 21.1 0.20 . 1 . . . . . . . . 4516 1 760 . 1 1 85 85 VAL HG11 H 1 0.90 0.01 . 2 . . . . . . . . 4516 1 761 . 1 1 85 85 VAL HG12 H 1 0.90 0.01 . 2 . . . . . . . . 4516 1 762 . 1 1 85 85 VAL HG13 H 1 0.90 0.01 . 2 . . . . . . . . 4516 1 763 . 1 1 85 85 VAL HG21 H 1 0.67 0.01 . 2 . . . . . . . . 4516 1 764 . 1 1 85 85 VAL HG22 H 1 0.67 0.01 . 2 . . . . . . . . 4516 1 765 . 1 1 85 85 VAL HG23 H 1 0.67 0.01 . 2 . . . . . . . . 4516 1 766 . 1 1 86 86 HIS N N 15 126.7 0.25 . 1 . . . . . . . . 4516 1 767 . 1 1 86 86 HIS H H 1 8.74 0.01 . 1 . . . . . . . . 4516 1 768 . 1 1 86 86 HIS CA C 13 53.7 0.20 . 1 . . . . . . . . 4516 1 769 . 1 1 86 86 HIS HA H 1 5.09 0.01 . 1 . . . . . . . . 4516 1 770 . 1 1 86 86 HIS CB C 13 29.6 0.20 . 1 . . . . . . . . 4516 1 771 . 1 1 86 86 HIS HB2 H 1 3.03 0.01 . 2 . . . . . . . . 4516 1 772 . 1 1 86 86 HIS HD2 H 1 8.44 0.01 . 1 . . . . . . . . 4516 1 773 . 1 1 86 86 HIS HE1 H 1 7.13 0.01 . 1 . . . . . . . . 4516 1 774 . 1 1 87 87 LEU N N 15 126.6 0.25 . 1 . . . . . . . . 4516 1 775 . 1 1 87 87 LEU H H 1 9.02 0.01 . 1 . . . . . . . . 4516 1 776 . 1 1 87 87 LEU CA C 13 51.6 0.20 . 1 . . . . . . . . 4516 1 777 . 1 1 87 87 LEU HA H 1 4.95 0.01 . 1 . . . . . . . . 4516 1 778 . 1 1 87 87 LEU CB C 13 43.2 0.20 . 1 . . . . . . . . 4516 1 779 . 1 1 87 87 LEU HB2 H 1 1.65 0.01 . 2 . . . . . . . . 4516 1 780 . 1 1 87 87 LEU HB3 H 1 0.97 0.01 . 2 . . . . . . . . 4516 1 781 . 1 1 87 87 LEU HG H 1 1.45 0.01 . 1 . . . . . . . . 4516 1 782 . 1 1 87 87 LEU HD11 H 1 0.68 0.01 . 1 . . . . . . . . 4516 1 783 . 1 1 87 87 LEU HD12 H 1 0.68 0.01 . 1 . . . . . . . . 4516 1 784 . 1 1 87 87 LEU HD13 H 1 0.68 0.01 . 1 . . . . . . . . 4516 1 785 . 1 1 87 87 LEU HD21 H 1 0.68 0.01 . 1 . . . . . . . . 4516 1 786 . 1 1 87 87 LEU HD22 H 1 0.68 0.01 . 1 . . . . . . . . 4516 1 787 . 1 1 87 87 LEU HD23 H 1 0.68 0.01 . 1 . . . . . . . . 4516 1 788 . 1 1 88 88 LEU N N 15 124.7 0.25 . 1 . . . . . . . . 4516 1 789 . 1 1 88 88 LEU H H 1 7.96 0.01 . 1 . . . . . . . . 4516 1 790 . 1 1 88 88 LEU CA C 13 51.8 0.20 . 1 . . . . . . . . 4516 1 791 . 1 1 88 88 LEU HA H 1 4.74 0.01 . 1 . . . . . . . . 4516 1 792 . 1 1 88 88 LEU CB C 13 43.4 0.20 . 1 . . . . . . . . 4516 1 793 . 1 1 88 88 LEU HB2 H 1 1.73 0.01 . 2 . . . . . . . . 4516 1 794 . 1 1 88 88 LEU HB3 H 1 1.26 0.01 . 2 . . . . . . . . 4516 1 795 . 1 1 88 88 LEU HG H 1 1.27 0.01 . 1 . . . . . . . . 4516 1 796 . 1 1 88 88 LEU CD1 C 13 22.1 0.20 . 2 . . . . . . . . 4516 1 797 . 1 1 88 88 LEU HD11 H 1 0.81 0.01 . 2 . . . . . . . . 4516 1 798 . 1 1 88 88 LEU HD12 H 1 0.81 0.01 . 2 . . . . . . . . 4516 1 799 . 1 1 88 88 LEU HD13 H 1 0.81 0.01 . 2 . . . . . . . . 4516 1 800 . 1 1 88 88 LEU HD21 H 1 0.70 0.01 . 2 . . . . . . . . 4516 1 801 . 1 1 88 88 LEU HD22 H 1 0.70 0.01 . 2 . . . . . . . . 4516 1 802 . 1 1 88 88 LEU HD23 H 1 0.70 0.01 . 2 . . . . . . . . 4516 1 803 . 1 1 89 89 LEU N N 15 127.5 0.25 . 1 . . . . . . . . 4516 1 804 . 1 1 89 89 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 4516 1 805 . 1 1 89 89 LEU CA C 13 52.2 0.20 . 1 . . . . . . . . 4516 1 806 . 1 1 89 89 LEU HA H 1 5.32 0.01 . 1 . . . . . . . . 4516 1 807 . 1 1 89 89 LEU CB C 13 44.1 0.20 . 1 . . . . . . . . 4516 1 808 . 1 1 89 89 LEU HB2 H 1 0.99 0.01 . 2 . . . . . . . . 4516 1 809 . 1 1 89 89 LEU HB3 H 1 0.22 0.01 . 2 . . . . . . . . 4516 1 810 . 1 1 89 89 LEU HG H 1 1.20 0.01 . 1 . . . . . . . . 4516 1 811 . 1 1 89 89 LEU CD1 C 13 25.8 0.20 . 2 . . . . . . . . 4516 1 812 . 1 1 89 89 LEU HD11 H 1 0.44 0.01 . 2 . . . . . . . . 4516 1 813 . 1 1 89 89 LEU HD12 H 1 0.44 0.01 . 2 . . . . . . . . 4516 1 814 . 1 1 89 89 LEU HD13 H 1 0.44 0.01 . 2 . . . . . . . . 4516 1 815 . 1 1 89 89 LEU CD2 C 13 25.6 0.20 . 2 . . . . . . . . 4516 1 816 . 1 1 89 89 LEU HD21 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 817 . 1 1 89 89 LEU HD22 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 818 . 1 1 89 89 LEU HD23 H 1 0.65 0.01 . 2 . . . . . . . . 4516 1 819 . 1 1 90 90 GLU N N 15 119.1 0.25 . 1 . . . . . . . . 4516 1 820 . 1 1 90 90 GLU H H 1 8.84 0.01 . 1 . . . . . . . . 4516 1 821 . 1 1 90 90 GLU CA C 13 52.0 0.20 . 1 . . . . . . . . 4516 1 822 . 1 1 90 90 GLU HA H 1 5.08 0.01 . 1 . . . . . . . . 4516 1 823 . 1 1 90 90 GLU CB C 13 32.0 0.20 . 1 . . . . . . . . 4516 1 824 . 1 1 90 90 GLU HB2 H 1 1.79 0.01 . 2 . . . . . . . . 4516 1 825 . 1 1 90 90 GLU HB3 H 1 1.62 0.01 . 2 . . . . . . . . 4516 1 826 . 1 1 90 90 GLU HG2 H 1 2.02 0.01 . 2 . . . . . . . . 4516 1 827 . 1 1 90 90 GLU HG3 H 1 1.95 0.01 . 2 . . . . . . . . 4516 1 828 . 1 1 91 91 LYS N N 15 129.1 0.25 . 1 . . . . . . . . 4516 1 829 . 1 1 91 91 LYS H H 1 9.35 0.01 . 1 . . . . . . . . 4516 1 830 . 1 1 91 91 LYS CA C 13 54.8 0.20 . 1 . . . . . . . . 4516 1 831 . 1 1 91 91 LYS HA H 1 4.45 0.01 . 1 . . . . . . . . 4516 1 832 . 1 1 91 91 LYS CB C 13 30.3 0.20 . 1 . . . . . . . . 4516 1 833 . 1 1 91 91 LYS HB2 H 1 1.64 0.01 . 2 . . . . . . . . 4516 1 834 . 1 1 91 91 LYS HB3 H 1 1.82 0.01 . 2 . . . . . . . . 4516 1 835 . 1 1 91 91 LYS HG2 H 1 1.25 0.01 . 2 . . . . . . . . 4516 1 836 . 1 1 91 91 LYS HE2 H 1 2.72 0.01 . 2 . . . . . . . . 4516 1 837 . 1 1 92 92 GLY N N 15 117.5 0.25 . 1 . . . . . . . . 4516 1 838 . 1 1 92 92 GLY H H 1 9.63 0.01 . 1 . . . . . . . . 4516 1 839 . 1 1 92 92 GLY CA C 13 43.4 0.20 . 1 . . . . . . . . 4516 1 840 . 1 1 92 92 GLY HA2 H 1 3.81 0.01 . 2 . . . . . . . . 4516 1 841 . 1 1 92 92 GLY HA3 H 1 4.38 0.01 . 2 . . . . . . . . 4516 1 842 . 1 1 93 93 GLN N N 15 116.9 0.25 . 1 . . . . . . . . 4516 1 843 . 1 1 93 93 GLN H H 1 8.29 0.01 . 1 . . . . . . . . 4516 1 844 . 1 1 93 93 GLN CA C 13 53.7 0.20 . 1 . . . . . . . . 4516 1 845 . 1 1 93 93 GLN HA H 1 4.26 0.01 . 1 . . . . . . . . 4516 1 846 . 1 1 93 93 GLN CB C 13 27.8 0.20 . 1 . . . . . . . . 4516 1 847 . 1 1 93 93 GLN HB2 H 1 2.14 0.01 . 2 . . . . . . . . 4516 1 848 . 1 1 93 93 GLN HB3 H 1 1.92 0.01 . 2 . . . . . . . . 4516 1 849 . 1 1 93 93 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 4516 1 850 . 1 1 94 94 SER N N 15 118.4 0.25 . 1 . . . . . . . . 4516 1 851 . 1 1 94 94 SER H H 1 8.41 0.01 . 1 . . . . . . . . 4516 1 852 . 1 1 94 94 SER CA C 13 55.1 0.20 . 1 . . . . . . . . 4516 1 853 . 1 1 94 94 SER HA H 1 4.71 0.01 . 1 . . . . . . . . 4516 1 854 . 1 1 94 94 SER CB C 13 62.8 0.20 . 1 . . . . . . . . 4516 1 855 . 1 1 94 94 SER HB2 H 1 3.77 0.01 . 2 . . . . . . . . 4516 1 856 . 1 1 94 94 SER HB3 H 1 3.69 0.01 . 2 . . . . . . . . 4516 1 857 . 1 1 95 95 PRO HA H 1 4.59 0.01 . 1 . . . . . . . . 4516 1 858 . 1 1 95 95 PRO HB2 H 1 2.34 0.01 . 2 . . . . . . . . 4516 1 859 . 1 1 96 96 THR N N 15 119.1 0.25 . 1 . . . . . . . . 4516 1 860 . 1 1 96 96 THR H H 1 7.75 0.01 . 1 . . . . . . . . 4516 1 861 . 1 1 96 96 THR CA C 13 61.5 0.20 . 1 . . . . . . . . 4516 1 862 . 1 1 96 96 THR HA H 1 4.08 0.01 . 1 . . . . . . . . 4516 1 863 . 1 1 96 96 THR CB C 13 69.1 0.20 . 1 . . . . . . . . 4516 1 864 . 1 1 96 96 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 4516 1 865 . 1 1 96 96 THR HG21 H 1 1.10 0.01 . 1 . . . . . . . . 4516 1 866 . 1 1 96 96 THR HG22 H 1 1.10 0.01 . 1 . . . . . . . . 4516 1 867 . 1 1 96 96 THR HG23 H 1 1.10 0.01 . 1 . . . . . . . . 4516 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4516 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_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 . . 1 $sample_1 . 4516 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 LYS H . . . . 1 1 2 2 LYS HA . . . 8.3 . . 0.5 . . . . . . . . . . . 4516 1 2 3JHNHA . 1 1 4 4 GLY H . . . . 1 1 4 4 GLY HA . . . 4.9 . . 0.5 . . . . . . . . . . . 4516 1 3 3JHNHA . 1 1 5 5 ASP H . . . . 1 1 5 5 ASP HA . . . 4.9 . . 0.5 . . . . . . . . . . . 4516 1 4 3JHNHA . 1 1 6 6 ILE H . . . . 1 1 6 6 ILE HA . . . 5.2 . . 0.5 . . . . . . . . . . . 4516 1 5 3JHNHA . 1 1 7 7 PHE H . . . . 1 1 7 7 PHE HA . . . 8.1 . . 0.5 . . . . . . . . . . . 4516 1 6 3JHNHA . 1 1 8 8 GLU H . . . . 1 1 8 8 GLU HA . . . 9.6 . . 0.5 . . . . . . . . . . . 4516 1 7 3JHNHA . 1 1 9 9 VAL H . . . . 1 1 9 9 VAL HA . . . 6.9 . . 0.5 . . . . . . . . . . . 4516 1 8 3JHNHA . 1 1 10 10 GLU H . . . . 1 1 10 10 GLU HA . . . 9.5 . . 0.5 . . . . . . . . . . . 4516 1 9 3JHNHA . 1 1 11 11 LEU H . . . . 1 1 11 11 LEU HA . . . 9.7 . . 0.5 . . . . . . . . . . . 4516 1 10 3JHNHA . 1 1 12 12 ALA H . . . . 1 1 12 12 ALA HA . . . 8.6 . . 0.5 . . . . . . . . . . . 4516 1 11 3JHNHA . 1 1 13 13 LYS H . . . . 1 1 13 13 LYS HA . . . 3.2 . . 0.5 . . . . . . . . . . . 4516 1 12 3JHNHA . 1 1 14 14 ASN H . . . . 1 1 14 14 ASN HA . . . 9.3 . . 0.5 . . . . . . . . . . . 4516 1 13 3JHNHA . 1 1 15 15 ASP H . . . . 1 1 15 15 ASP HA . . . 6.9 . . 0.5 . . . . . . . . . . . 4516 1 14 3JHNHA . 1 1 16 16 ASN H . . . . 1 1 16 16 ASN HA . . . 7.5 . . 0.5 . . . . . . . . . . . 4516 1 15 3JHNHA . 1 1 17 17 SER H . . . . 1 1 17 17 SER HA . . . 9.6 . . 0.5 . . . . . . . . . . . 4516 1 16 3JHNHA . 1 1 20 20 ILE H . . . . 1 1 20 20 ILE HA . . . 8.0 . . 0.5 . . . . . . . . . . . 4516 1 17 3JHNHA . 1 1 23 23 THR H . . . . 1 1 23 23 THR HA . . . 8.0 . . 0.5 . . . . . . . . . . . 4516 1 18 3JHNHA . 1 1 27 27 ASN H . . . . 1 1 27 27 ASN HA . . . 8.2 . . 0.5 . . . . . . . . . . . 4516 1 19 3JHNHA . 1 1 30 30 VAL H . . . . 1 1 30 30 VAL HA . . . 6.4 . . 0.5 . . . . . . . . . . . 4516 1 20 3JHNHA . 1 1 33 33 GLY H . . . . 1 1 33 33 GLY HA . . . 6.0 . . 0.5 . . . . . . . . . . . 4516 1 21 3JHNHA . 1 1 35 35 ILE H . . . . 1 1 35 35 ILE HA . . . 8.6 . . 0.5 . . . . . . . . . . . 4516 1 22 3JHNHA . 1 1 37 37 VAL H . . . . 1 1 37 37 VAL HA . . . 6.2 . . 0.5 . . . . . . . . . . . 4516 1 23 3JHNHA . 1 1 38 38 LYS H . . . . 1 1 38 38 LYS HA . . . 8.5 . . 0.5 . . . . . . . . . . . 4516 1 24 3JHNHA . 1 1 39 39 ALA H . . . . 1 1 39 39 ALA HA . . . 5.3 . . 0.5 . . . . . . . . . . . 4516 1 25 3JHNHA . 1 1 40 40 VAL H . . . . 1 1 40 40 VAL HA . . . 9.1 . . 0.5 . . . . . . . . . . . 4516 1 26 3JHNHA . 1 1 41 41 ILE H . . . . 1 1 41 41 ILE HA . . . 5.0 . . 0.5 . . . . . . . . . . . 4516 1 27 3JHNHA . 1 1 43 43 GLN H . . . . 1 1 43 43 GLN HA . . . 7.1 . . 0.5 . . . . . . . . . . . 4516 1 28 3JHNHA . 1 1 44 44 GLY H . . . . 1 1 44 44 GLY HA . . . 7.1 . . 0.5 . . . . . . . . . . . 4516 1 29 3JHNHA . 1 1 46 46 ALA H . . . . 1 1 46 46 ALA HA . . . 5.2 . . 0.5 . . . . . . . . . . . 4516 1 30 3JHNHA . 1 1 48 48 SER H . . . . 1 1 48 48 SER HA . . . 4.5 . . 0.5 . . . . . . . . . . . 4516 1 31 3JHNHA . 1 1 49 49 ASP H . . . . 1 1 49 49 ASP HA . . . 5.2 . . 0.5 . . . . . . . . . . . 4516 1 32 3JHNHA . 1 1 50 50 GLY H . . . . 1 1 50 50 GLY HA . . . 5.2 . . 0.5 . . . . . . . . . . . 4516 1 33 3JHNHA . 1 1 52 52 ILE H . . . . 1 1 52 52 ILE HA . . . 8.4 . . 0.5 . . . . . . . . . . . 4516 1 34 3JHNHA . 1 1 53 53 HIS H . . . . 1 1 53 53 HIS HA . . . 9.2 . . 0.5 . . . . . . . . . . . 4516 1 35 3JHNHA . 1 1 55 55 GLY H . . . . 1 1 55 55 GLY HA . . . 8.6 . . 0.5 . . . . . . . . . . . 4516 1 36 3JHNHA . 1 1 56 56 ASP H . . . . 1 1 56 56 ASP HA . . . 5.1 . . 0.5 . . . . . . . . . . . 4516 1 37 3JHNHA . 1 1 57 57 ARG H . . . . 1 1 57 57 ARG HA . . . 8.9 . . 0.5 . . . . . . . . . . . 4516 1 38 3JHNHA . 1 1 58 58 VAL H . . . . 1 1 58 58 VAL HA . . . 8.4 . . 0.5 . . . . . . . . . . . 4516 1 39 3JHNHA . 1 1 59 59 LEU H . . . . 1 1 59 59 LEU HA . . . 9.1 . . 0.5 . . . . . . . . . . . 4516 1 40 3JHNHA . 1 1 60 60 ALA H . . . . 1 1 60 60 ALA HA . . . 7.1 . . 0.5 . . . . . . . . . . . 4516 1 41 3JHNHA . 1 1 61 61 VAL H . . . . 1 1 61 61 VAL HA . . . 9.4 . . 0.5 . . . . . . . . . . . 4516 1 42 3JHNHA . 1 1 62 62 ASN H . . . . 1 1 62 62 ASN HA . . . 6.6 . . 0.5 . . . . . . . . . . . 4516 1 43 3JHNHA . 1 1 63 63 GLY H . . . . 1 1 63 63 GLY HA . . . 5.7 . . 0.5 . . . . . . . . . . . 4516 1 44 3JHNHA . 1 1 64 64 VAL H . . . . 1 1 64 64 VAL HA . . . 8.5 . . 0.5 . . . . . . . . . . . 4516 1 45 3JHNHA . 1 1 65 65 SER H . . . . 1 1 65 65 SER HA . . . 4.5 . . 0.5 . . . . . . . . . . . 4516 1 46 3JHNHA . 1 1 66 66 LEU H . . . . 1 1 66 66 LEU HA . . . 9.0 . . 0.5 . . . . . . . . . . . 4516 1 47 3JHNHA . 1 1 67 67 GLU H . . . . 1 1 67 67 GLU HA . . . 3.3 . . 0.5 . . . . . . . . . . . 4516 1 48 3JHNHA . 1 1 68 68 GLY H . . . . 1 1 68 68 GLY HA . . . 4.9 . . 0.5 . . . . . . . . . . . 4516 1 49 3JHNHA . 1 1 69 69 ALA H . . . . 1 1 69 69 ALA HA . . . 4.3 . . 0.5 . . . . . . . . . . . 4516 1 50 3JHNHA . 1 1 70 70 THR H . . . . 1 1 70 70 THR HA . . . 7.2 . . 0.5 . . . . . . . . . . . 4516 1 51 3JHNHA . 1 1 73 73 GLN H . . . . 1 1 73 73 GLN HA . . . 7.7 . . 0.5 . . . . . . . . . . . 4516 1 52 3JHNHA . 1 1 74 74 ALA H . . . . 1 1 74 74 ALA HA . . . 4.6 . . 0.5 . . . . . . . . . . . 4516 1 53 3JHNHA . 1 1 75 75 VAL H . . . . 1 1 75 75 VAL HA . . . 4.9 . . 0.5 . . . . . . . . . . . 4516 1 54 3JHNHA . 1 1 76 76 GLU H . . . . 1 1 76 76 GLU HA . . . 4.4 . . 0.5 . . . . . . . . . . . 4516 1 55 3JHNHA . 1 1 77 77 THR H . . . . 1 1 77 77 THR HA . . . 4.3 . . 0.5 . . . . . . . . . . . 4516 1 56 3JHNHA . 1 1 78 78 LEU H . . . . 1 1 78 78 LEU HA . . . 8.5 . . 0.5 . . . . . . . . . . . 4516 1 57 3JHNHA . 1 1 80 80 ASN H . . . . 1 1 80 80 ASN HA . . . 7.0 . . 0.5 . . . . . . . . . . . 4516 1 58 3JHNHA . 1 1 81 81 THR H . . . . 1 1 81 81 THR HA . . . 8.3 . . 0.5 . . . . . . . . . . . 4516 1 59 3JHNHA . 1 1 83 83 GLN H . . . . 1 1 83 83 GLN HA . . . 4.9 . . 0.5 . . . . . . . . . . . 4516 1 60 3JHNHA . 1 1 84 84 VAL H . . . . 1 1 84 84 VAL HA . . . 9.6 . . 0.5 . . . . . . . . . . . 4516 1 61 3JHNHA . 1 1 85 85 VAL H . . . . 1 1 85 85 VAL HA . . . 9.5 . . 0.5 . . . . . . . . . . . 4516 1 62 3JHNHA . 1 1 86 86 HIS H . . . . 1 1 86 86 HIS HA . . . 9.4 . . 0.5 . . . . . . . . . . . 4516 1 63 3JHNHA . 1 1 87 87 LEU H . . . . 1 1 87 87 LEU HA . . . 9.0 . . 0.5 . . . . . . . . . . . 4516 1 64 3JHNHA . 1 1 88 88 LEU H . . . . 1 1 88 88 LEU HA . . . 9.3 . . 0.5 . . . . . . . . . . . 4516 1 65 3JHNHA . 1 1 89 89 LEU H . . . . 1 1 89 89 LEU HA . . . 9.3 . . 0.5 . . . . . . . . . . . 4516 1 66 3JHNHA . 1 1 90 90 GLU H . . . . 1 1 90 90 GLU HA . . . 9.8 . . 0.5 . . . . . . . . . . . 4516 1 67 3JHNHA . 1 1 91 91 LYS H . . . . 1 1 91 91 LYS HA . . . 4.1 . . 0.5 . . . . . . . . . . . 4516 1 68 3JHNHA . 1 1 92 92 GLY H . . . . 1 1 92 92 GLY HA . . . 5.2 . . 0.5 . . . . . . . . . . . 4516 1 69 3JHNHA . 1 1 93 93 GLN H . . . . 1 1 93 93 GLN HA . . . 7.3 . . 0.5 . . . . . . . . . . . 4516 1 70 3JHNHA . 1 1 94 94 SER H . . . . 1 1 94 94 SER HA . . . 6.7 . . 0.5 . . . . . . . . . . . 4516 1 71 3JHNHA . 1 1 96 96 THR H . . . . 1 1 96 96 THR HA . . . 9.5 . . 0.5 . . . . . . . . . . . 4516 1 stop_ save_