data_19727 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19727 _Entry.Title ; HIFABP_Ketorolac_complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-09 _Entry.Accession_date 2014-01-09 _Entry.Last_release_date 2014-10-27 _Entry.Original_release_date 2014-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Rahul Patil . . . 19727 2 Aisha Laguerre . . . 19727 3 Jerome Wielens . . . 19727 4 Stephen Headey . . . 19727 5 Martin Williams . . . 19727 6 Biswaranjan Mohanty . . . 19727 7 Christopher Porter . . . 19727 8 Martin Scanlon . . . 19727 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19727 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Solution_NMR, Protein_ligand_complex,' . 19727 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19727 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 434 19727 '15N chemical shifts' 126 19727 '1H chemical shifts' 830 19727 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-10-27 2014-01-09 original author . 19727 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MJI 'BMRB Entry Tracking System' 19727 stop_ save_ ############### # Citations # ############### save_Fatty_acid-binding_protein_intestinal _Citation.Sf_category citations _Citation.Sf_framecode Fatty_acid-binding_protein_intestinal _Citation.Entry_ID 19727 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25144524 _Citation.Full_citation . _Citation.Title 'Characterization of Two Distinct Modes of Drug Binding to Human Intestinal Fatty Acid Binding Protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rahul Patil . . . 19727 1 2 Martin Scanlon . . . 19727 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19727 _Assembly.ID 1 _Assembly.Name 'HIFABP Ketorolac complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 19727 1 2 KET 2 $entity_KET B . yes native no no . . . 19727 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19727 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIFABP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AFDSTWKVDRSENYDKFMEK MGVNIVKRKLAAHDNLKLTI TQEGNKFTVKESSAFRNIEV VFELGVTFNYNLADGTELRG TWSLEGNKLIGKFKRTDNGN ELNTVREIIGDELVQTYVYE GVEAKRIFKKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15098.187 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19921 . hIFABP . . . . . 100.00 142 100.00 100.00 9.05e-88 . . . . 19727 1 2 no PDB 1KZW . "Solution Structure Of Human Intestinal Fatty Acid Binding Protein" . . . . . 99.24 131 100.00 100.00 1.65e-86 . . . . 19727 1 3 no PDB 1KZX . "Solution Structure Of Human Intestinal Fatty Acid Binding Protein With A Naturally-Occurring Single Amino Acid Substitution (A5" . . . . . 100.00 131 99.24 99.24 1.23e-86 . . . . 19727 1 4 no PDB 2MJI . Hifabp_ketorolac_complex . . . . . 100.00 131 100.00 100.00 2.21e-87 . . . . 19727 1 5 no PDB 2MO5 . "Hifabp-oleate Complex" . . . . . 100.00 142 100.00 100.00 9.05e-88 . . . . 19727 1 6 no PDB 3AKM . "X-Ray Structure Of Ifabp From Human And Rat With Bound Fluorescent Fatty Acid Analogue" . . . . . 100.00 131 100.00 100.00 2.21e-87 . . . . 19727 1 7 no PDB 3IFB . "Nmr Study Of Human Intestinal Fatty Acid Binding Protein" . . . . . 100.00 131 100.00 100.00 2.21e-87 . . . . 19727 1 8 no GB AAA52417 . "fatty acid binding protein [Homo sapiens]" . . . . . 100.00 132 100.00 100.00 2.14e-87 . . . . 19727 1 9 no GB AAH69466 . "Fatty acid binding protein 2, intestinal [Homo sapiens]" . . . . . 100.00 132 100.00 100.00 2.14e-87 . . . . 19727 1 10 no GB AAH69617 . "FABP2 protein [Homo sapiens]" . . . . . 100.00 132 100.00 100.00 2.14e-87 . . . . 19727 1 11 no GB AAH69625 . "Fatty acid binding protein 2, intestinal [Homo sapiens]" . . . . . 100.00 132 100.00 100.00 2.14e-87 . . . . 19727 1 12 no GB AAH69637 . "Fatty acid binding protein 2, intestinal [Homo sapiens]" . . . . . 100.00 132 100.00 100.00 2.14e-87 . . . . 19727 1 13 no REF NP_000125 . "fatty acid-binding protein, intestinal [Homo sapiens]" . . . . . 100.00 132 99.24 99.24 1.19e-86 . . . . 19727 1 14 no REF XP_001149448 . "PREDICTED: fatty acid-binding protein, intestinal [Pan troglodytes]" . . . . . 100.00 132 97.71 99.24 3.47e-86 . . . . 19727 1 15 no REF XP_002815138 . "PREDICTED: fatty acid-binding protein, intestinal [Pongo abelii]" . . . . . 100.00 132 97.71 97.71 6.61e-85 . . . . 19727 1 16 no REF XP_003830103 . "PREDICTED: fatty acid-binding protein, intestinal [Pan paniscus]" . . . . . 100.00 132 97.71 99.24 3.47e-86 . . . . 19727 1 17 no REF XP_004040374 . "PREDICTED: fatty acid-binding protein, intestinal [Gorilla gorilla gorilla]" . . . . . 100.00 132 99.24 99.24 1.27e-86 . . . . 19727 1 18 no SP P12104 . "RecName: Full=Fatty acid-binding protein, intestinal; AltName: Full=Fatty acid-binding protein 2; AltName: Full=Intestinal-type" . . . . . 100.00 132 100.00 100.00 2.14e-87 . . . . 19727 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 . ALA . 19727 1 2 . PHE . 19727 1 3 . ASP . 19727 1 4 . SER . 19727 1 5 . THR . 19727 1 6 . TRP . 19727 1 7 . LYS . 19727 1 8 . VAL . 19727 1 9 . ASP . 19727 1 10 . ARG . 19727 1 11 . SER . 19727 1 12 . GLU . 19727 1 13 . ASN . 19727 1 14 . TYR . 19727 1 15 . ASP . 19727 1 16 . LYS . 19727 1 17 . PHE . 19727 1 18 . MET . 19727 1 19 . GLU . 19727 1 20 . LYS . 19727 1 21 . MET . 19727 1 22 . GLY . 19727 1 23 . VAL . 19727 1 24 . ASN . 19727 1 25 . ILE . 19727 1 26 . VAL . 19727 1 27 . LYS . 19727 1 28 . ARG . 19727 1 29 . LYS . 19727 1 30 . LEU . 19727 1 31 . ALA . 19727 1 32 . ALA . 19727 1 33 . HIS . 19727 1 34 . ASP . 19727 1 35 . ASN . 19727 1 36 . LEU . 19727 1 37 . LYS . 19727 1 38 . LEU . 19727 1 39 . THR . 19727 1 40 . ILE . 19727 1 41 . THR . 19727 1 42 . GLN . 19727 1 43 . GLU . 19727 1 44 . GLY . 19727 1 45 . ASN . 19727 1 46 . LYS . 19727 1 47 . PHE . 19727 1 48 . THR . 19727 1 49 . VAL . 19727 1 50 . LYS . 19727 1 51 . GLU . 19727 1 52 . SER . 19727 1 53 . SER . 19727 1 54 . ALA . 19727 1 55 . PHE . 19727 1 56 . ARG . 19727 1 57 . ASN . 19727 1 58 . ILE . 19727 1 59 . GLU . 19727 1 60 . VAL . 19727 1 61 . VAL . 19727 1 62 . PHE . 19727 1 63 . GLU . 19727 1 64 . LEU . 19727 1 65 . GLY . 19727 1 66 . VAL . 19727 1 67 . THR . 19727 1 68 . PHE . 19727 1 69 . ASN . 19727 1 70 . TYR . 19727 1 71 . ASN . 19727 1 72 . LEU . 19727 1 73 . ALA . 19727 1 74 . ASP . 19727 1 75 . GLY . 19727 1 76 . THR . 19727 1 77 . GLU . 19727 1 78 . LEU . 19727 1 79 . ARG . 19727 1 80 . GLY . 19727 1 81 . THR . 19727 1 82 . TRP . 19727 1 83 . SER . 19727 1 84 . LEU . 19727 1 85 . GLU . 19727 1 86 . GLY . 19727 1 87 . ASN . 19727 1 88 . LYS . 19727 1 89 . LEU . 19727 1 90 . ILE . 19727 1 91 . GLY . 19727 1 92 . LYS . 19727 1 93 . PHE . 19727 1 94 . LYS . 19727 1 95 . ARG . 19727 1 96 . THR . 19727 1 97 . ASP . 19727 1 98 . ASN . 19727 1 99 . GLY . 19727 1 100 . ASN . 19727 1 101 . GLU . 19727 1 102 . LEU . 19727 1 103 . ASN . 19727 1 104 . THR . 19727 1 105 . VAL . 19727 1 106 . ARG . 19727 1 107 . GLU . 19727 1 108 . ILE . 19727 1 109 . ILE . 19727 1 110 . GLY . 19727 1 111 . ASP . 19727 1 112 . GLU . 19727 1 113 . LEU . 19727 1 114 . VAL . 19727 1 115 . GLN . 19727 1 116 . THR . 19727 1 117 . TYR . 19727 1 118 . VAL . 19727 1 119 . TYR . 19727 1 120 . GLU . 19727 1 121 . GLY . 19727 1 122 . VAL . 19727 1 123 . GLU . 19727 1 124 . ALA . 19727 1 125 . LYS . 19727 1 126 . ARG . 19727 1 127 . ILE . 19727 1 128 . PHE . 19727 1 129 . LYS . 19727 1 130 . LYS . 19727 1 131 . ASP . 19727 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 . ALA 1 1 19727 1 . PHE 2 2 19727 1 . ASP 3 3 19727 1 . SER 4 4 19727 1 . THR 5 5 19727 1 . TRP 6 6 19727 1 . LYS 7 7 19727 1 . VAL 8 8 19727 1 . ASP 9 9 19727 1 . ARG 10 10 19727 1 . SER 11 11 19727 1 . GLU 12 12 19727 1 . ASN 13 13 19727 1 . TYR 14 14 19727 1 . ASP 15 15 19727 1 . LYS 16 16 19727 1 . PHE 17 17 19727 1 . MET 18 18 19727 1 . GLU 19 19 19727 1 . LYS 20 20 19727 1 . MET 21 21 19727 1 . GLY 22 22 19727 1 . VAL 23 23 19727 1 . ASN 24 24 19727 1 . ILE 25 25 19727 1 . VAL 26 26 19727 1 . LYS 27 27 19727 1 . ARG 28 28 19727 1 . LYS 29 29 19727 1 . LEU 30 30 19727 1 . ALA 31 31 19727 1 . ALA 32 32 19727 1 . HIS 33 33 19727 1 . ASP 34 34 19727 1 . ASN 35 35 19727 1 . LEU 36 36 19727 1 . LYS 37 37 19727 1 . LEU 38 38 19727 1 . THR 39 39 19727 1 . ILE 40 40 19727 1 . THR 41 41 19727 1 . GLN 42 42 19727 1 . GLU 43 43 19727 1 . GLY 44 44 19727 1 . ASN 45 45 19727 1 . LYS 46 46 19727 1 . PHE 47 47 19727 1 . THR 48 48 19727 1 . VAL 49 49 19727 1 . LYS 50 50 19727 1 . GLU 51 51 19727 1 . SER 52 52 19727 1 . SER 53 53 19727 1 . ALA 54 54 19727 1 . PHE 55 55 19727 1 . ARG 56 56 19727 1 . ASN 57 57 19727 1 . ILE 58 58 19727 1 . GLU 59 59 19727 1 . VAL 60 60 19727 1 . VAL 61 61 19727 1 . PHE 62 62 19727 1 . GLU 63 63 19727 1 . LEU 64 64 19727 1 . GLY 65 65 19727 1 . VAL 66 66 19727 1 . THR 67 67 19727 1 . PHE 68 68 19727 1 . ASN 69 69 19727 1 . TYR 70 70 19727 1 . ASN 71 71 19727 1 . LEU 72 72 19727 1 . ALA 73 73 19727 1 . ASP 74 74 19727 1 . GLY 75 75 19727 1 . THR 76 76 19727 1 . GLU 77 77 19727 1 . LEU 78 78 19727 1 . ARG 79 79 19727 1 . GLY 80 80 19727 1 . THR 81 81 19727 1 . TRP 82 82 19727 1 . SER 83 83 19727 1 . LEU 84 84 19727 1 . GLU 85 85 19727 1 . GLY 86 86 19727 1 . ASN 87 87 19727 1 . LYS 88 88 19727 1 . LEU 89 89 19727 1 . ILE 90 90 19727 1 . GLY 91 91 19727 1 . LYS 92 92 19727 1 . PHE 93 93 19727 1 . LYS 94 94 19727 1 . ARG 95 95 19727 1 . THR 96 96 19727 1 . ASP 97 97 19727 1 . ASN 98 98 19727 1 . GLY 99 99 19727 1 . ASN 100 100 19727 1 . GLU 101 101 19727 1 . LEU 102 102 19727 1 . ASN 103 103 19727 1 . THR 104 104 19727 1 . VAL 105 105 19727 1 . ARG 106 106 19727 1 . GLU 107 107 19727 1 . ILE 108 108 19727 1 . ILE 109 109 19727 1 . GLY 110 110 19727 1 . ASP 111 111 19727 1 . GLU 112 112 19727 1 . LEU 113 113 19727 1 . VAL 114 114 19727 1 . GLN 115 115 19727 1 . THR 116 116 19727 1 . TYR 117 117 19727 1 . VAL 118 118 19727 1 . TYR 119 119 19727 1 . GLU 120 120 19727 1 . GLY 121 121 19727 1 . VAL 122 122 19727 1 . GLU 123 123 19727 1 . ALA 124 124 19727 1 . LYS 125 125 19727 1 . ARG 126 126 19727 1 . ILE 127 127 19727 1 . PHE 128 128 19727 1 . LYS 129 129 19727 1 . LYS 130 130 19727 1 . ASP 131 131 19727 1 stop_ save_ save_entity_KET _Entity.Sf_category entity _Entity.Sf_framecode entity_KET _Entity.Entry_ID 19727 _Entity.ID 2 _Entity.BMRB_code KET _Entity.Name '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 KET _Entity.Nonpolymer_comp_label $chem_comp_KET _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 363.237 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID' BMRB 19727 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID' BMRB 19727 2 KET 'Three letter code' 19727 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 1 KET $chem_comp_KET 19727 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 19727 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19727 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 19727 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET-45b (+)' . . . . . . 19727 1 2 2 $entity_KET . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19727 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KET _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KET _Chem_comp.Entry_ID 19727 _Chem_comp.ID KET _Chem_comp.Provenance PDB _Chem_comp.Name '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KET _Chem_comp.PDB_code KET _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KET _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE' _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H16 N2 O9 P' _Chem_comp.Formula_weight 363.237 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1MAP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19727 KET Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19727 KET Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O SMILES_CANONICAL CACTVS 3.341 19727 KET Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O SMILES CACTVS 3.341 19727 KET InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1 InChI InChI 1.03 19727 KET O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O SMILES ACDLabs 10.04 19727 KET OEULMZWKJBFRJF-LPQZUGQSSA-O InChIKey InChI 1.03 19727 KET stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylideneamino]butanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19727 KET '(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridinium-4-yl}methylidene)-L-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19727 KET stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 1 . . . 1 yes no . . . . 43.782 . 15.815 . 45.462 . 1.390 3.474 0.295 1 . 19727 KET C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 44.973 . 15.472 . 45.995 . 0.077 3.568 0.247 2 . 19727 KET C2A C2A C2A C2A . C . . N 0 . . . 1 no no . . . . 45.370 . 16.065 . 47.323 . -0.579 4.917 0.393 3 . 19727 KET C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 45.768 . 14.554 . 45.278 . -0.710 2.439 0.068 4 . 19727 KET O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 46.943 . 14.216 . 45.856 . -2.062 2.541 0.019 5 . 19727 KET C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 45.343 . 14.019 . 44.076 . -0.082 1.191 -0.073 6 . 19727 KET C4A C4A C4A C4A . C . . N 0 . . . 1 no no . . . . 46.177 . 13.079 . 43.369 . -0.873 -0.039 -0.271 7 . 19727 KET C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 44.061 . 14.424 . 43.612 . 1.316 1.146 -0.014 8 . 19727 KET C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 43.321 . 15.339 . 44.300 . 2.017 2.320 0.173 9 . 19727 KET C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . 43.547 . 13.973 . 42.213 . 2.045 -0.166 -0.152 10 . 19727 KET OP4 OP4 OP4 OP4 . O . . N 0 . . . 1 no no . . . . 43.301 . 12.574 . 42.131 . 3.453 0.060 -0.056 11 . 19727 KET P P P P . P . . N 0 . . . 1 no no . . . . 42.478 . 11.966 . 40.909 . 4.166 -1.375 -0.211 12 . 19727 KET OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 41.335 . 11.196 . 41.443 . 5.763 -1.181 -0.244 13 . 19727 KET OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 43.430 . 10.997 . 40.147 . 3.765 -2.311 1.036 14 . 19727 KET OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no no . . . . 42.163 . 13.140 . 40.098 . 3.720 -2.014 -1.470 15 . 19727 KET N N N N . N . . N 0 . . . 1 no no . . . . 47.436 . 13.172 . 43.586 . -2.164 0.024 -0.322 16 . 19727 KET CA CA CA CA . C . . S 0 . . . 1 no no . . . . 48.386 . 12.921 . 42.691 . -2.949 -1.197 -0.519 17 . 19727 KET CB CB CB CB . C . . N 0 . . . 1 no no . . . . 48.113 . 12.473 . 41.242 . -3.888 -1.397 0.672 18 . 19727 KET CG CG CG CG . C . . N 0 . . . 1 no no . . . . 48.153 . 13.616 . 40.268 . -3.075 -1.643 1.917 19 . 19727 KET OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 48.951 . 14.529 . 40.361 . -3.691 -1.846 3.092 20 . 19727 KET OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . 47.271 . 13.512 . 39.303 . -1.868 -1.656 1.857 21 . 19727 KET C C C C . C . . N 0 . . . 1 no no . . . . 49.901 . 13.100 . 42.997 . -3.761 -1.074 -1.783 22 . 19727 KET O O O O . O . . N 0 . . . 1 no no . . . . 50.306 . 13.976 . 43.738 . -4.562 -2.080 -2.167 23 . 19727 KET OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 50.703 . 12.267 . 42.373 . -3.690 -0.070 -2.451 24 . 19727 KET HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 43.193 . 16.475 . 45.969 . 1.914 4.280 0.425 25 . 19727 KET H2A1 H2A1 H2A1 1H2A . H . . N 0 . . . 0 no no . . . . 46.354 . 15.781 . 47.763 . -0.689 5.376 -0.590 26 . 19727 KET H2A2 H2A2 H2A2 2H2A . H . . N 0 . . . 0 no no . . . . 45.312 . 17.176 . 47.253 . -1.560 4.796 0.850 27 . 19727 KET H2A3 H2A3 H2A3 3H2A . H . . N 0 . . . 0 no no . . . . 44.567 . 15.853 . 48.067 . 0.040 5.555 1.024 28 . 19727 KET HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 47.478 . 13.597 . 45.373 . -2.383 2.438 0.926 29 . 19727 KET H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 45.853 . 12.293 . 42.666 . -0.374 -0.992 -0.373 30 . 19727 KET H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 42.349 . 15.694 . 43.916 . 3.095 2.293 0.220 31 . 19727 KET H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 no no . . . . 42.642 . 14.553 . 41.916 . 1.731 -0.841 0.644 32 . 19727 KET H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 no no . . . . 44.246 . 14.300 . 41.408 . 1.813 -0.610 -1.119 33 . 19727 KET HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 42.939 . 10.634 . 39.418 . 4.073 -1.859 1.834 34 . 19727 KET HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 41.672 . 12.777 . 39.369 . . . . 35 . 19727 KET HA HA HA HA . H . . N 0 . . . 1 no no . . . . 47.546 . 12.785 . 43.412 . -2.278 -2.052 -0.600 36 . 19727 KET HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 48.812 . 11.660 . 40.935 . -4.499 -0.505 0.807 37 . 19727 KET HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 47.148 . 11.917 . 41.169 . -4.534 -2.255 0.485 38 . 19727 KET HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 47.296 . 14.234 . 38.687 . . . . 39 . 19727 KET HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 51.628 . 12.376 . 42.559 . . . . 40 . 19727 KET stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 19727 KET 2 . DOUB N1 C6 yes N 2 . 19727 KET 3 . SING N1 HN1 no N 3 . 19727 KET 4 . SING C2 C2A no N 4 . 19727 KET 5 . DOUB C2 C3 yes N 5 . 19727 KET 6 . SING C2A H2A1 no N 6 . 19727 KET 7 . SING C2A H2A2 no N 7 . 19727 KET 8 . SING C2A H2A3 no N 8 . 19727 KET 9 . SING C3 O3 no N 9 . 19727 KET 10 . SING C3 C4 yes N 10 . 19727 KET 11 . SING O3 HO3 no N 11 . 19727 KET 12 . SING C4 C4A no N 12 . 19727 KET 13 . DOUB C4 C5 yes N 13 . 19727 KET 14 . DOUB C4A N no N 14 . 19727 KET 15 . SING C4A H4A no N 15 . 19727 KET 16 . SING C5 C6 yes N 16 . 19727 KET 17 . SING C5 C5A no N 17 . 19727 KET 18 . SING C6 H6 no N 18 . 19727 KET 19 . SING C5A OP4 no N 19 . 19727 KET 20 . SING C5A H5A1 no N 20 . 19727 KET 21 . SING C5A H5A2 no N 21 . 19727 KET 22 . SING OP4 P no N 22 . 19727 KET 23 . DOUB P OP1 no N 23 . 19727 KET 24 . SING P OP2 no N 24 . 19727 KET 25 . SING P OP3 no N 25 . 19727 KET 26 . SING OP2 HOP2 no N 26 . 19727 KET 27 . SING OP3 HOP3 no N 27 . 19727 KET 28 . SING N CA no N 28 . 19727 KET 29 . SING CA CB no N 29 . 19727 KET 30 . SING CA C no N 30 . 19727 KET 31 . SING CA HA no N 31 . 19727 KET 32 . SING CB CG no N 32 . 19727 KET 33 . SING CB HB1 no N 33 . 19727 KET 34 . SING CB HB2 no N 34 . 19727 KET 35 . DOUB CG OD1 no N 35 . 19727 KET 36 . SING CG OD2 no N 36 . 19727 KET 37 . SING OD2 HD2 no N 37 . 19727 KET 38 . DOUB C O no N 38 . 19727 KET 39 . SING C OXT no N 39 . 19727 KET 40 . SING OXT HXT no N 40 . 19727 KET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19727 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM MES, 50 mM NaCl, pH 5.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIFABP '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 19727 1 2 '5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid' 'natural abundance' . . . . . . 10 . . mM . . . . 19727 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 19727 1 4 MES 'natural abundance' . . . . . . 20 . . mM . . . . 19727 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19727 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19727 1 stop_ save_ save_Sample_3 _Sample.Sf_category sample _Sample.Sf_framecode Sample_3 _Sample.Entry_ID 19727 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM MES, 50 mM NaCl, pH 5.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIFABP '[U-13C; U-15N]' . . . . . . 0.5 . . mM . . . . 19727 2 2 '5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid' 'natural abundance' . . . . . . 5 . . mM . . . . 19727 2 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 19727 2 4 MES 'natural abundance' . . . . . . 20 . . mM . . . . 19727 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19727 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19727 2 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 19727 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM MES, 50 mM NaCl, pH 5.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIFABP '[U-13C; U-15N]' . . . . . . 0.25 . . mM . . . . 19727 3 2 '5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid' 'natural abundance' . . . . . . 2.5 . . mM . . . . 19727 3 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 19727 3 4 MES 'natural abundance' . . . . . . 20 . . mM . . . . 19727 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19727 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19727 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19727 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM MES, 50 mM NaCl, pH 5.5' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 19727 1 pressure 1 . atm 19727 1 temperature 298 . K 19727 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19727 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19727 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19727 1 'data analysis' 19727 1 processing 19727 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19727 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19727 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19727 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19727 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19727 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19727 3 'peak picking' 19727 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19727 _Software.ID 4 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19727 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19727 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19727 _Software.ID 5 _Software.Name CNS _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19727 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 19727 5 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19727 _Software.ID 6 _Software.Name CARA _Software.Version 4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19727 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19727 6 'data analysis' 19727 6 'peak picking' 19727 6 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19727 _Software.ID 7 _Software.Name CYANA _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19727 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19727 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19727 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19727 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19727 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19727 1 2 spectrometer_2 Varian INOVA . 600 . . . 19727 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 19727 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $Sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19727 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $Sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19727 1 3 '3D HNCACB' no . . . . . . . . . . 2 $Sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $Sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 8 '3D HNCA' no . . . . . . . . . . 2 $Sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 9 '3D HNCO' no . . . . . . . . . . 2 $Sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 10 '3D HNCACB' no . . . . . . . . . . 2 $Sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19727 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19727 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19727 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19727 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19727 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19727 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19727 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.04 _Assigned_chem_shift_list.Chem_shift_15N_err 0.04 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19727 1 2 '2D 1H-13C HSQC' . . . 19727 1 3 '3D HNCACB' . . . 19727 1 4 '3D HNCA' . . . 19727 1 5 '3D HNCO' . . . 19727 1 6 '3D CBCA(CO)NH' . . . 19727 1 7 '3D 1H-13C NOESY aliphatic' . . . 19727 1 8 '3D 1H-13C NOESY aromatic' . . . 19727 1 9 '3D 1H-15N NOESY' . . . 19727 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 19727 1 2 $NMRPipe . . 19727 1 3 $SPARKY . . 19727 1 6 $CARA . . 19727 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 ALA H H 1 8.319 0.025 . . . . . A 1 ALA H1 . 19727 1 2 . 1 1 1 1 ALA HA H 1 4.090 0.025 . . . . . A 1 ALA HA . 19727 1 3 . 1 1 1 1 ALA HB1 H 1 1.160 0.025 . . . . . A 1 ALA HB1 . 19727 1 4 . 1 1 1 1 ALA HB2 H 1 1.160 0.025 . . . . . A 1 ALA HB2 . 19727 1 5 . 1 1 1 1 ALA HB3 H 1 1.160 0.025 . . . . . A 1 ALA HB3 . 19727 1 6 . 1 1 1 1 ALA CA C 13 54.130 0.4 . . . . . A 1 ALA CA . 19727 1 7 . 1 1 1 1 ALA CB C 13 19.420 0.4 . . . . . A 1 ALA CB . 19727 1 8 . 1 1 1 1 ALA N N 15 123.172 0.4 . . . . . A 1 ALA N . 19727 1 9 . 1 1 2 2 PHE H H 1 8.270 0.025 . . . . . A 2 PHE H . 19727 1 10 . 1 1 2 2 PHE HA H 1 4.440 0.025 . . . . . A 2 PHE HA . 19727 1 11 . 1 1 2 2 PHE HB2 H 1 3.080 0.025 . . . . . A 2 PHE HB2 . 19727 1 12 . 1 1 2 2 PHE HB3 H 1 3.080 0.025 . . . . . A 2 PHE HB3 . 19727 1 13 . 1 1 2 2 PHE HD1 H 1 7.170 0.025 . . . . . A 2 PHE HD1 . 19727 1 14 . 1 1 2 2 PHE HD2 H 1 6.910 0.025 . . . . . A 2 PHE HD2 . 19727 1 15 . 1 1 2 2 PHE HE1 H 1 7.010 0.025 . . . . . A 2 PHE HE1 . 19727 1 16 . 1 1 2 2 PHE HE2 H 1 6.760 0.025 . . . . . A 2 PHE HE2 . 19727 1 17 . 1 1 2 2 PHE CA C 13 59.610 0.4 . . . . . A 2 PHE CA . 19727 1 18 . 1 1 2 2 PHE CB C 13 39.760 0.4 . . . . . A 2 PHE CB . 19727 1 19 . 1 1 2 2 PHE CD1 C 13 131.110 0.4 . . . . . A 2 PHE CD1 . 19727 1 20 . 1 1 2 2 PHE CD2 C 13 131.110 0.4 . . . . . A 2 PHE CD2 . 19727 1 21 . 1 1 2 2 PHE CE1 C 13 131.040 0.4 . . . . . A 2 PHE CE1 . 19727 1 22 . 1 1 2 2 PHE CE2 C 13 131.040 0.4 . . . . . A 2 PHE CE2 . 19727 1 23 . 1 1 2 2 PHE N N 15 113.067 0.4 . . . . . A 2 PHE N . 19727 1 24 . 1 1 3 3 ASP H H 1 7.554 0.025 . . . . . A 3 ASP H . 19727 1 25 . 1 1 3 3 ASP HA H 1 4.890 0.025 . . . . . A 3 ASP HA . 19727 1 26 . 1 1 3 3 ASP HB2 H 1 2.820 0.025 . . . . . A 3 ASP HB2 . 19727 1 27 . 1 1 3 3 ASP HB3 H 1 2.690 0.025 . . . . . A 3 ASP HB3 . 19727 1 28 . 1 1 3 3 ASP CA C 13 55.030 0.4 . . . . . A 3 ASP CA . 19727 1 29 . 1 1 3 3 ASP CB C 13 39.460 0.4 . . . . . A 3 ASP CB . 19727 1 30 . 1 1 3 3 ASP N N 15 118.589 0.4 . . . . . A 3 ASP N . 19727 1 31 . 1 1 4 4 SER H H 1 8.250 0.025 . . . . . A 4 SER H . 19727 1 32 . 1 1 4 4 SER HA H 1 4.250 0.025 . . . . . A 4 SER HA . 19727 1 33 . 1 1 4 4 SER HB2 H 1 3.270 0.025 . . . . . A 4 SER HB2 . 19727 1 34 . 1 1 4 4 SER HB3 H 1 2.500 0.025 . . . . . A 4 SER HB3 . 19727 1 35 . 1 1 4 4 SER CA C 13 59.530 0.4 . . . . . A 4 SER CA . 19727 1 36 . 1 1 4 4 SER CB C 13 65.300 0.4 . . . . . A 4 SER CB . 19727 1 37 . 1 1 4 4 SER N N 15 120.654 0.4 . . . . . A 4 SER N . 19727 1 38 . 1 1 5 5 THR H H 1 8.041 0.025 . . . . . A 5 THR H . 19727 1 39 . 1 1 5 5 THR HA H 1 5.160 0.025 . . . . . A 5 THR HA . 19727 1 40 . 1 1 5 5 THR HB H 1 3.970 0.025 . . . . . A 5 THR HB . 19727 1 41 . 1 1 5 5 THR HG21 H 1 1.180 0.025 . . . . . A 5 THR HG21 . 19727 1 42 . 1 1 5 5 THR HG22 H 1 1.180 0.025 . . . . . A 5 THR HG22 . 19727 1 43 . 1 1 5 5 THR HG23 H 1 1.180 0.025 . . . . . A 5 THR HG23 . 19727 1 44 . 1 1 5 5 THR CA C 13 63.480 0.4 . . . . . A 5 THR CA . 19727 1 45 . 1 1 5 5 THR CB C 13 69.630 0.4 . . . . . A 5 THR CB . 19727 1 46 . 1 1 5 5 THR CG2 C 13 22.060 0.4 . . . . . A 5 THR CG2 . 19727 1 47 . 1 1 5 5 THR N N 15 115.812 0.4 . . . . . A 5 THR N . 19727 1 48 . 1 1 6 6 TRP H H 1 9.514 0.025 . . . . . A 6 TRP H . 19727 1 49 . 1 1 6 6 TRP HA H 1 5.240 0.025 . . . . . A 6 TRP HA . 19727 1 50 . 1 1 6 6 TRP HB2 H 1 3.160 0.025 . . . . . A 6 TRP HB2 . 19727 1 51 . 1 1 6 6 TRP HB3 H 1 2.910 0.025 . . . . . A 6 TRP HB3 . 19727 1 52 . 1 1 6 6 TRP HD1 H 1 6.690 0.025 . . . . . A 6 TRP HD1 . 19727 1 53 . 1 1 6 6 TRP HE1 H 1 9.787 0.025 . . . . . A 6 TRP HE1 . 19727 1 54 . 1 1 6 6 TRP HE3 H 1 7.250 0.025 . . . . . A 6 TRP HE3 . 19727 1 55 . 1 1 6 6 TRP HZ2 H 1 7.350 0.025 . . . . . A 6 TRP HZ2 . 19727 1 56 . 1 1 6 6 TRP HZ3 H 1 7.220 0.025 . . . . . A 6 TRP HZ3 . 19727 1 57 . 1 1 6 6 TRP HH2 H 1 6.860 0.025 . . . . . A 6 TRP HH2 . 19727 1 58 . 1 1 6 6 TRP CA C 13 55.770 0.4 . . . . . A 6 TRP CA . 19727 1 59 . 1 1 6 6 TRP CB C 13 32.800 0.4 . . . . . A 6 TRP CB . 19727 1 60 . 1 1 6 6 TRP CD1 C 13 127.280 0.4 . . . . . A 6 TRP CD1 . 19727 1 61 . 1 1 6 6 TRP CE3 C 13 119.960 0.4 . . . . . A 6 TRP CE3 . 19727 1 62 . 1 1 6 6 TRP CZ2 C 13 114.300 0.4 . . . . . A 6 TRP CZ2 . 19727 1 63 . 1 1 6 6 TRP CZ3 C 13 123.970 0.4 . . . . . A 6 TRP CZ3 . 19727 1 64 . 1 1 6 6 TRP CH2 C 13 124.570 0.4 . . . . . A 6 TRP CH2 . 19727 1 65 . 1 1 6 6 TRP N N 15 128.256 0.4 . . . . . A 6 TRP N . 19727 1 66 . 1 1 6 6 TRP NE1 N 15 126.610 0.4 . . . . . A 6 TRP NE1 . 19727 1 67 . 1 1 7 7 LYS H H 1 9.954 0.025 . . . . . A 7 LYS H . 19727 1 68 . 1 1 7 7 LYS HA H 1 5.490 0.025 . . . . . A 7 LYS HA . 19727 1 69 . 1 1 7 7 LYS HB2 H 1 1.870 0.025 . . . . . A 7 LYS HB2 . 19727 1 70 . 1 1 7 7 LYS HB3 H 1 1.870 0.025 . . . . . A 7 LYS HB3 . 19727 1 71 . 1 1 7 7 LYS HG2 H 1 1.500 0.025 . . . . . A 7 LYS HG2 . 19727 1 72 . 1 1 7 7 LYS HG3 H 1 1.500 0.025 . . . . . A 7 LYS HG3 . 19727 1 73 . 1 1 7 7 LYS HD2 H 1 1.760 0.025 . . . . . A 7 LYS HD2 . 19727 1 74 . 1 1 7 7 LYS HD3 H 1 1.760 0.025 . . . . . A 7 LYS HD3 . 19727 1 75 . 1 1 7 7 LYS HE2 H 1 2.980 0.025 . . . . . A 7 LYS HE2 . 19727 1 76 . 1 1 7 7 LYS HE3 H 1 2.980 0.025 . . . . . A 7 LYS HE3 . 19727 1 77 . 1 1 7 7 LYS CA C 13 54.680 0.4 . . . . . A 7 LYS CA . 19727 1 78 . 1 1 7 7 LYS CB C 13 35.840 0.4 . . . . . A 7 LYS CB . 19727 1 79 . 1 1 7 7 LYS CG C 13 24.730 0.4 . . . . . A 7 LYS CG . 19727 1 80 . 1 1 7 7 LYS CD C 13 29.450 0.4 . . . . . A 7 LYS CD . 19727 1 81 . 1 1 7 7 LYS CE C 13 42.280 0.4 . . . . . A 7 LYS CE . 19727 1 82 . 1 1 7 7 LYS N N 15 122.895 0.4 . . . . . A 7 LYS N . 19727 1 83 . 1 1 8 8 VAL H H 1 8.780 0.025 . . . . . A 8 VAL H . 19727 1 84 . 1 1 8 8 VAL HA H 1 3.280 0.025 . . . . . A 8 VAL HA . 19727 1 85 . 1 1 8 8 VAL HB H 1 1.730 0.025 . . . . . A 8 VAL HB . 19727 1 86 . 1 1 8 8 VAL HG11 H 1 0.880 0.025 . . . . . A 8 VAL HG11 . 19727 1 87 . 1 1 8 8 VAL HG12 H 1 0.880 0.025 . . . . . A 8 VAL HG12 . 19727 1 88 . 1 1 8 8 VAL HG13 H 1 0.880 0.025 . . . . . A 8 VAL HG13 . 19727 1 89 . 1 1 8 8 VAL HG21 H 1 0.270 0.025 . . . . . A 8 VAL HG21 . 19727 1 90 . 1 1 8 8 VAL HG22 H 1 0.270 0.025 . . . . . A 8 VAL HG22 . 19727 1 91 . 1 1 8 8 VAL HG23 H 1 0.270 0.025 . . . . . A 8 VAL HG23 . 19727 1 92 . 1 1 8 8 VAL CA C 13 64.810 0.4 . . . . . A 8 VAL CA . 19727 1 93 . 1 1 8 8 VAL CB C 13 31.790 0.4 . . . . . A 8 VAL CB . 19727 1 94 . 1 1 8 8 VAL CG1 C 13 22.470 0.4 . . . . . A 8 VAL CG1 . 19727 1 95 . 1 1 8 8 VAL CG2 C 13 22.384 0.4 . . . . . A 8 VAL CG2 . 19727 1 96 . 1 1 8 8 VAL N N 15 128.078 0.4 . . . . . A 8 VAL N . 19727 1 97 . 1 1 9 9 ASP H H 1 9.712 0.025 . . . . . A 9 ASP H . 19727 1 98 . 1 1 9 9 ASP HA H 1 4.930 0.025 . . . . . A 9 ASP HA . 19727 1 99 . 1 1 9 9 ASP HB2 H 1 2.560 0.025 . . . . . A 9 ASP HB2 . 19727 1 100 . 1 1 9 9 ASP HB3 H 1 2.480 0.025 . . . . . A 9 ASP HB3 . 19727 1 101 . 1 1 9 9 ASP CA C 13 55.750 0.4 . . . . . A 9 ASP CA . 19727 1 102 . 1 1 9 9 ASP CB C 13 46.830 0.4 . . . . . A 9 ASP CB . 19727 1 103 . 1 1 9 9 ASP N N 15 127.565 0.4 . . . . . A 9 ASP N . 19727 1 104 . 1 1 10 10 ARG H H 1 7.823 0.025 . . . . . A 10 ARG H . 19727 1 105 . 1 1 10 10 ARG HA H 1 4.740 0.025 . . . . . A 10 ARG HA . 19727 1 106 . 1 1 10 10 ARG HB2 H 1 1.860 0.025 . . . . . A 10 ARG HB2 . 19727 1 107 . 1 1 10 10 ARG HB3 H 1 1.860 0.025 . . . . . A 10 ARG HB3 . 19727 1 108 . 1 1 10 10 ARG HG2 H 1 1.640 0.025 . . . . . A 10 ARG HG2 . 19727 1 109 . 1 1 10 10 ARG HG3 H 1 1.300 0.025 . . . . . A 10 ARG HG3 . 19727 1 110 . 1 1 10 10 ARG HD2 H 1 3.110 0.025 . . . . . A 10 ARG HD2 . 19727 1 111 . 1 1 10 10 ARG HD3 H 1 3.110 0.025 . . . . . A 10 ARG HD3 . 19727 1 112 . 1 1 10 10 ARG CA C 13 55.200 0.4 . . . . . A 10 ARG CA . 19727 1 113 . 1 1 10 10 ARG CB C 13 31.470 0.4 . . . . . A 10 ARG CB . 19727 1 114 . 1 1 10 10 ARG CG C 13 26.650 0.4 . . . . . A 10 ARG CG . 19727 1 115 . 1 1 10 10 ARG CD C 13 43.410 0.4 . . . . . A 10 ARG CD . 19727 1 116 . 1 1 10 10 ARG N N 15 112.578 0.4 . . . . . A 10 ARG N . 19727 1 117 . 1 1 11 11 SER H H 1 8.602 0.025 . . . . . A 11 SER H . 19727 1 118 . 1 1 11 11 SER HA H 1 5.270 0.025 . . . . . A 11 SER HA . 19727 1 119 . 1 1 11 11 SER HB2 H 1 3.780 0.025 . . . . . A 11 SER HB2 . 19727 1 120 . 1 1 11 11 SER HB3 H 1 3.710 0.025 . . . . . A 11 SER HB3 . 19727 1 121 . 1 1 11 11 SER CA C 13 57.490 0.4 . . . . . A 11 SER CA . 19727 1 122 . 1 1 11 11 SER CB C 13 66.620 0.4 . . . . . A 11 SER CB . 19727 1 123 . 1 1 11 11 SER N N 15 113.123 0.4 . . . . . A 11 SER N . 19727 1 124 . 1 1 12 12 GLU H H 1 9.447 0.025 . . . . . A 12 GLU H . 19727 1 125 . 1 1 12 12 GLU HA H 1 4.760 0.025 . . . . . A 12 GLU HA . 19727 1 126 . 1 1 12 12 GLU HB2 H 1 2.030 0.025 . . . . . A 12 GLU HB2 . 19727 1 127 . 1 1 12 12 GLU HB3 H 1 2.030 0.025 . . . . . A 12 GLU HB3 . 19727 1 128 . 1 1 12 12 GLU HG2 H 1 2.220 0.025 . . . . . A 12 GLU HG2 . 19727 1 129 . 1 1 12 12 GLU HG3 H 1 2.220 0.025 . . . . . A 12 GLU HG3 . 19727 1 130 . 1 1 12 12 GLU CA C 13 55.420 0.4 . . . . . A 12 GLU CA . 19727 1 131 . 1 1 12 12 GLU CB C 13 33.060 0.4 . . . . . A 12 GLU CB . 19727 1 132 . 1 1 12 12 GLU CG C 13 35.570 0.4 . . . . . A 12 GLU CG . 19727 1 133 . 1 1 12 12 GLU N N 15 121.867 0.4 . . . . . A 12 GLU N . 19727 1 134 . 1 1 13 13 ASN H H 1 9.350 0.025 . . . . . A 13 ASN H . 19727 1 135 . 1 1 13 13 ASN HA H 1 4.720 0.025 . . . . . A 13 ASN HA . 19727 1 136 . 1 1 13 13 ASN HB2 H 1 3.800 0.025 . . . . . A 13 ASN HB2 . 19727 1 137 . 1 1 13 13 ASN HB3 H 1 2.790 0.025 . . . . . A 13 ASN HB3 . 19727 1 138 . 1 1 13 13 ASN CA C 13 54.200 0.4 . . . . . A 13 ASN CA . 19727 1 139 . 1 1 13 13 ASN CB C 13 39.870 0.4 . . . . . A 13 ASN CB . 19727 1 140 . 1 1 13 13 ASN N N 15 121.822 0.4 . . . . . A 13 ASN N . 19727 1 141 . 1 1 14 14 TYR H H 1 8.357 0.025 . . . . . A 14 TYR H . 19727 1 142 . 1 1 14 14 TYR HA H 1 4.290 0.025 . . . . . A 14 TYR HA . 19727 1 143 . 1 1 14 14 TYR HB2 H 1 3.120 0.025 . . . . . A 14 TYR HB2 . 19727 1 144 . 1 1 14 14 TYR HB3 H 1 2.870 0.025 . . . . . A 14 TYR HB3 . 19727 1 145 . 1 1 14 14 TYR HD1 H 1 6.920 0.025 . . . . . A 14 TYR HD1 . 19727 1 146 . 1 1 14 14 TYR HD2 H 1 6.680 0.025 . . . . . A 14 TYR HD2 . 19727 1 147 . 1 1 14 14 TYR HE1 H 1 6.490 0.025 . . . . . A 14 TYR HE1 . 19727 1 148 . 1 1 14 14 TYR HE2 H 1 6.240 0.025 . . . . . A 14 TYR HE2 . 19727 1 149 . 1 1 14 14 TYR CA C 13 60.700 0.4 . . . . . A 14 TYR CA . 19727 1 150 . 1 1 14 14 TYR CB C 13 39.620 0.4 . . . . . A 14 TYR CB . 19727 1 151 . 1 1 14 14 TYR CD1 C 13 131.710 0.4 . . . . . A 14 TYR CD1 . 19727 1 152 . 1 1 14 14 TYR CD2 C 13 131.710 0.4 . . . . . A 14 TYR CD2 . 19727 1 153 . 1 1 14 14 TYR CE1 C 13 118.020 0.4 . . . . . A 14 TYR CE1 . 19727 1 154 . 1 1 14 14 TYR CE2 C 13 118.020 0.4 . . . . . A 14 TYR CE2 . 19727 1 155 . 1 1 14 14 TYR N N 15 120.082 0.4 . . . . . A 14 TYR N . 19727 1 156 . 1 1 15 15 ASP H H 1 8.562 0.025 . . . . . A 15 ASP H . 19727 1 157 . 1 1 15 15 ASP HA H 1 4.060 0.025 . . . . . A 15 ASP HA . 19727 1 158 . 1 1 15 15 ASP HB2 H 1 2.620 0.025 . . . . . A 15 ASP HB2 . 19727 1 159 . 1 1 15 15 ASP HB3 H 1 2.620 0.025 . . . . . A 15 ASP HB3 . 19727 1 160 . 1 1 15 15 ASP CA C 13 58.620 0.4 . . . . . A 15 ASP CA . 19727 1 161 . 1 1 15 15 ASP CB C 13 41.140 0.4 . . . . . A 15 ASP CB . 19727 1 162 . 1 1 15 15 ASP N N 15 118.245 0.4 . . . . . A 15 ASP N . 19727 1 163 . 1 1 16 16 LYS H H 1 7.801 0.025 . . . . . A 16 LYS H . 19727 1 164 . 1 1 16 16 LYS HA H 1 4.050 0.025 . . . . . A 16 LYS HA . 19727 1 165 . 1 1 16 16 LYS HB2 H 1 1.720 0.025 . . . . . A 16 LYS HB2 . 19727 1 166 . 1 1 16 16 LYS HB3 H 1 1.860 0.025 . . . . . A 16 LYS HB3 . 19727 1 167 . 1 1 16 16 LYS HG2 H 1 1.600 0.025 . . . . . A 16 LYS HG2 . 19727 1 168 . 1 1 16 16 LYS HG3 H 1 1.550 0.025 . . . . . A 16 LYS HG3 . 19727 1 169 . 1 1 16 16 LYS HD2 H 1 1.750 0.025 . . . . . A 16 LYS HD2 . 19727 1 170 . 1 1 16 16 LYS HD3 H 1 1.750 0.025 . . . . . A 16 LYS HD3 . 19727 1 171 . 1 1 16 16 LYS HE2 H 1 3.020 0.025 . . . . . A 16 LYS HE2 . 19727 1 172 . 1 1 16 16 LYS HE3 H 1 3.020 0.025 . . . . . A 16 LYS HE3 . 19727 1 173 . 1 1 16 16 LYS CA C 13 58.610 0.4 . . . . . A 16 LYS CA . 19727 1 174 . 1 1 16 16 LYS CB C 13 31.550 0.4 . . . . . A 16 LYS CB . 19727 1 175 . 1 1 16 16 LYS CG C 13 25.350 0.4 . . . . . A 16 LYS CG . 19727 1 176 . 1 1 16 16 LYS CD C 13 28.660 0.4 . . . . . A 16 LYS CD . 19727 1 177 . 1 1 16 16 LYS CE C 13 42.210 0.4 . . . . . A 16 LYS CE . 19727 1 178 . 1 1 16 16 LYS N N 15 118.806 0.4 . . . . . A 16 LYS N . 19727 1 179 . 1 1 17 17 PHE H H 1 7.543 0.025 . . . . . A 17 PHE H . 19727 1 180 . 1 1 17 17 PHE HA H 1 4.020 0.025 . . . . . A 17 PHE HA . 19727 1 181 . 1 1 17 17 PHE HB2 H 1 3.040 0.025 . . . . . A 17 PHE HB2 . 19727 1 182 . 1 1 17 17 PHE HB3 H 1 3.040 0.025 . . . . . A 17 PHE HB3 . 19727 1 183 . 1 1 17 17 PHE HD1 H 1 7.130 0.025 . . . . . A 17 PHE HD1 . 19727 1 184 . 1 1 17 17 PHE HD2 H 1 7.390 0.025 . . . . . A 17 PHE HD2 . 19727 1 185 . 1 1 17 17 PHE HE1 H 1 6.970 0.025 . . . . . A 17 PHE HE1 . 19727 1 186 . 1 1 17 17 PHE HE2 H 1 7.230 0.025 . . . . . A 17 PHE HE2 . 19727 1 187 . 1 1 17 17 PHE CA C 13 61.620 0.4 . . . . . A 17 PHE CA . 19727 1 188 . 1 1 17 17 PHE CB C 13 40.250 0.4 . . . . . A 17 PHE CB . 19727 1 189 . 1 1 17 17 PHE CD1 C 13 131.390 0.4 . . . . . A 17 PHE CD1 . 19727 1 190 . 1 1 17 17 PHE CD2 C 13 131.390 0.4 . . . . . A 17 PHE CD2 . 19727 1 191 . 1 1 17 17 PHE CE1 C 13 129.540 0.4 . . . . . A 17 PHE CE1 . 19727 1 192 . 1 1 17 17 PHE CE2 C 13 129.540 0.4 . . . . . A 17 PHE CE2 . 19727 1 193 . 1 1 17 17 PHE N N 15 120.733 0.4 . . . . . A 17 PHE N . 19727 1 194 . 1 1 18 18 MET H H 1 8.063 0.025 . . . . . A 18 MET H . 19727 1 195 . 1 1 18 18 MET HA H 1 3.210 0.025 . . . . . A 18 MET HA . 19727 1 196 . 1 1 18 18 MET HB2 H 1 1.190 0.025 . . . . . A 18 MET HB2 . 19727 1 197 . 1 1 18 18 MET HB3 H 1 1.190 0.025 . . . . . A 18 MET HB3 . 19727 1 198 . 1 1 18 18 MET HG2 H 1 1.460 0.025 . . . . . A 18 MET HG2 . 19727 1 199 . 1 1 18 18 MET HG3 H 1 2.010 0.025 . . . . . A 18 MET HG3 . 19727 1 200 . 1 1 18 18 MET HE1 H 1 1.526 0.025 . . . . . A 18 MET HE1 . 19727 1 201 . 1 1 18 18 MET HE2 H 1 1.526 0.025 . . . . . A 18 MET HE2 . 19727 1 202 . 1 1 18 18 MET HE3 H 1 1.526 0.025 . . . . . A 18 MET HE3 . 19727 1 203 . 1 1 18 18 MET CA C 13 59.860 0.4 . . . . . A 18 MET CA . 19727 1 204 . 1 1 18 18 MET CB C 13 34.110 0.4 . . . . . A 18 MET CB . 19727 1 205 . 1 1 18 18 MET CG C 13 32.760 0.4 . . . . . A 18 MET CG . 19727 1 206 . 1 1 18 18 MET CE C 13 17.565 0.4 . . . . . A 18 MET CE . 19727 1 207 . 1 1 18 18 MET N N 15 117.590 0.4 . . . . . A 18 MET N . 19727 1 208 . 1 1 19 19 GLU H H 1 8.430 0.025 . . . . . A 19 GLU H . 19727 1 209 . 1 1 19 19 GLU HA H 1 3.830 0.025 . . . . . A 19 GLU HA . 19727 1 210 . 1 1 19 19 GLU HB2 H 1 2.200 0.025 . . . . . A 19 GLU HB2 . 19727 1 211 . 1 1 19 19 GLU HB3 H 1 1.760 0.025 . . . . . A 19 GLU HB3 . 19727 1 212 . 1 1 19 19 GLU HG2 H 1 2.200 0.025 . . . . . A 19 GLU HG2 . 19727 1 213 . 1 1 19 19 GLU HG3 H 1 2.070 0.025 . . . . . A 19 GLU HG3 . 19727 1 214 . 1 1 19 19 GLU CA C 13 60.040 0.4 . . . . . A 19 GLU CA . 19727 1 215 . 1 1 19 19 GLU CB C 13 29.790 0.4 . . . . . A 19 GLU CB . 19727 1 216 . 1 1 19 19 GLU CG C 13 35.870 0.4 . . . . . A 19 GLU CG . 19727 1 217 . 1 1 19 19 GLU N N 15 120.480 0.4 . . . . . A 19 GLU N . 19727 1 218 . 1 1 20 20 LYS H H 1 8.080 0.025 . . . . . A 20 LYS H . 19727 1 219 . 1 1 20 20 LYS HA H 1 4.070 0.025 . . . . . A 20 LYS HA . 19727 1 220 . 1 1 20 20 LYS HB2 H 1 2.090 0.025 . . . . . A 20 LYS HB2 . 19727 1 221 . 1 1 20 20 LYS HB3 H 1 1.990 0.025 . . . . . A 20 LYS HB3 . 19727 1 222 . 1 1 20 20 LYS HG2 H 1 1.700 0.025 . . . . . A 20 LYS HG2 . 19727 1 223 . 1 1 20 20 LYS HG3 H 1 1.550 0.025 . . . . . A 20 LYS HG3 . 19727 1 224 . 1 1 20 20 LYS HD2 H 1 1.920 0.025 . . . . . A 20 LYS HD2 . 19727 1 225 . 1 1 20 20 LYS HD3 H 1 1.680 0.025 . . . . . A 20 LYS HD3 . 19727 1 226 . 1 1 20 20 LYS HE2 H 1 3.160 0.025 . . . . . A 20 LYS HE2 . 19727 1 227 . 1 1 20 20 LYS HE3 H 1 3.050 0.025 . . . . . A 20 LYS HE3 . 19727 1 228 . 1 1 20 20 LYS CA C 13 57.400 0.4 . . . . . A 20 LYS CA . 19727 1 229 . 1 1 20 20 LYS CB C 13 31.940 0.4 . . . . . A 20 LYS CB . 19727 1 230 . 1 1 20 20 LYS CG C 13 23.920 0.4 . . . . . A 20 LYS CG . 19727 1 231 . 1 1 20 20 LYS CD C 13 28.340 0.4 . . . . . A 20 LYS CD . 19727 1 232 . 1 1 20 20 LYS CE C 13 42.450 0.4 . . . . . A 20 LYS CE . 19727 1 233 . 1 1 20 20 LYS N N 15 122.631 0.4 . . . . . A 20 LYS N . 19727 1 234 . 1 1 21 21 MET H H 1 7.554 0.025 . . . . . A 21 MET H . 19727 1 235 . 1 1 21 21 MET HA H 1 3.810 0.025 . . . . . A 21 MET HA . 19727 1 236 . 1 1 21 21 MET HB2 H 1 1.086 0.025 . . . . . A 21 MET HB2 . 19727 1 237 . 1 1 21 21 MET HB3 H 1 1.086 0.025 . . . . . A 21 MET HB3 . 19727 1 238 . 1 1 21 21 MET HG2 H 1 1.300 0.025 . . . . . A 21 MET HG2 . 19727 1 239 . 1 1 21 21 MET HG3 H 1 1.300 0.025 . . . . . A 21 MET HG3 . 19727 1 240 . 1 1 21 21 MET HE1 H 1 1.475 0.025 . . . . . A 21 MET HE1 . 19727 1 241 . 1 1 21 21 MET HE2 H 1 1.475 0.025 . . . . . A 21 MET HE2 . 19727 1 242 . 1 1 21 21 MET HE3 H 1 1.475 0.025 . . . . . A 21 MET HE3 . 19727 1 243 . 1 1 21 21 MET CA C 13 56.310 0.4 . . . . . A 21 MET CA . 19727 1 244 . 1 1 21 21 MET CB C 13 32.729 0.4 . . . . . A 21 MET CB . 19727 1 245 . 1 1 21 21 MET CG C 13 33.760 0.4 . . . . . A 21 MET CG . 19727 1 246 . 1 1 21 21 MET CE C 13 16.748 0.4 . . . . . A 21 MET CE . 19727 1 247 . 1 1 21 21 MET N N 15 114.794 0.4 . . . . . A 21 MET N . 19727 1 248 . 1 1 22 22 GLY H H 1 7.718 0.025 . . . . . A 22 GLY H . 19727 1 249 . 1 1 22 22 GLY HA2 H 1 3.650 0.025 . . . . . A 22 GLY HA2 . 19727 1 250 . 1 1 22 22 GLY HA3 H 1 4.200 0.025 . . . . . A 22 GLY HA3 . 19727 1 251 . 1 1 22 22 GLY CA C 13 45.310 0.4 . . . . . A 22 GLY CA . 19727 1 252 . 1 1 22 22 GLY N N 15 107.423 0.4 . . . . . A 22 GLY N . 19727 1 253 . 1 1 23 23 VAL H H 1 7.491 0.025 . . . . . A 23 VAL H . 19727 1 254 . 1 1 23 23 VAL HA H 1 3.770 0.025 . . . . . A 23 VAL HA . 19727 1 255 . 1 1 23 23 VAL HB H 1 1.340 0.025 . . . . . A 23 VAL HB . 19727 1 256 . 1 1 23 23 VAL HG11 H 1 0.810 0.025 . . . . . A 23 VAL HG11 . 19727 1 257 . 1 1 23 23 VAL HG12 H 1 0.810 0.025 . . . . . A 23 VAL HG12 . 19727 1 258 . 1 1 23 23 VAL HG13 H 1 0.810 0.025 . . . . . A 23 VAL HG13 . 19727 1 259 . 1 1 23 23 VAL HG21 H 1 0.530 0.025 . . . . . A 23 VAL HG21 . 19727 1 260 . 1 1 23 23 VAL HG22 H 1 0.530 0.025 . . . . . A 23 VAL HG22 . 19727 1 261 . 1 1 23 23 VAL HG23 H 1 0.530 0.025 . . . . . A 23 VAL HG23 . 19727 1 262 . 1 1 23 23 VAL CA C 13 62.650 0.4 . . . . . A 23 VAL CA . 19727 1 263 . 1 1 23 23 VAL CB C 13 32.060 0.4 . . . . . A 23 VAL CB . 19727 1 264 . 1 1 23 23 VAL CG1 C 13 22.030 0.4 . . . . . A 23 VAL CG1 . 19727 1 265 . 1 1 23 23 VAL CG2 C 13 21.660 0.4 . . . . . A 23 VAL CG2 . 19727 1 266 . 1 1 23 23 VAL N N 15 121.380 0.4 . . . . . A 23 VAL N . 19727 1 267 . 1 1 24 24 ASN H H 1 8.780 0.025 . . . . . A 24 ASN H . 19727 1 268 . 1 1 24 24 ASN HA H 1 4.430 0.025 . . . . . A 24 ASN HA . 19727 1 269 . 1 1 24 24 ASN HB2 H 1 3.180 0.025 . . . . . A 24 ASN HB2 . 19727 1 270 . 1 1 24 24 ASN HB3 H 1 2.720 0.025 . . . . . A 24 ASN HB3 . 19727 1 271 . 1 1 24 24 ASN CA C 13 54.090 0.4 . . . . . A 24 ASN CA . 19727 1 272 . 1 1 24 24 ASN CB C 13 39.330 0.4 . . . . . A 24 ASN CB . 19727 1 273 . 1 1 24 24 ASN N N 15 127.861 0.4 . . . . . A 24 ASN N . 19727 1 274 . 1 1 25 25 ILE H H 1 8.494 0.025 . . . . . A 25 ILE H . 19727 1 275 . 1 1 25 25 ILE HA H 1 3.660 0.025 . . . . . A 25 ILE HA . 19727 1 276 . 1 1 25 25 ILE HB H 1 1.800 0.025 . . . . . A 25 ILE HB . 19727 1 277 . 1 1 25 25 ILE HG12 H 1 1.480 0.025 . . . . . A 25 ILE HG12 . 19727 1 278 . 1 1 25 25 ILE HG13 H 1 1.160 0.025 . . . . . A 25 ILE HG13 . 19727 1 279 . 1 1 25 25 ILE HG21 H 1 0.960 0.025 . . . . . A 25 ILE HG21 . 19727 1 280 . 1 1 25 25 ILE HG22 H 1 0.960 0.025 . . . . . A 25 ILE HG22 . 19727 1 281 . 1 1 25 25 ILE HG23 H 1 0.960 0.025 . . . . . A 25 ILE HG23 . 19727 1 282 . 1 1 25 25 ILE HD11 H 1 0.880 0.025 . . . . . A 25 ILE HD11 . 19727 1 283 . 1 1 25 25 ILE HD12 H 1 0.880 0.025 . . . . . A 25 ILE HD12 . 19727 1 284 . 1 1 25 25 ILE HD13 H 1 0.880 0.025 . . . . . A 25 ILE HD13 . 19727 1 285 . 1 1 25 25 ILE CA C 13 65.350 0.4 . . . . . A 25 ILE CA . 19727 1 286 . 1 1 25 25 ILE CB C 13 38.910 0.4 . . . . . A 25 ILE CB . 19727 1 287 . 1 1 25 25 ILE CG1 C 13 29.410 0.4 . . . . . A 25 ILE CG1 . 19727 1 288 . 1 1 25 25 ILE CG2 C 13 16.920 0.4 . . . . . A 25 ILE CG2 . 19727 1 289 . 1 1 25 25 ILE CD1 C 13 13.980 0.4 . . . . . A 25 ILE CD1 . 19727 1 290 . 1 1 25 25 ILE N N 15 121.002 0.4 . . . . . A 25 ILE N . 19727 1 291 . 1 1 26 26 VAL H H 1 7.569 0.025 . . . . . A 26 VAL H . 19727 1 292 . 1 1 26 26 VAL HA H 1 3.680 0.025 . . . . . A 26 VAL HA . 19727 1 293 . 1 1 26 26 VAL HB H 1 2.070 0.025 . . . . . A 26 VAL HB . 19727 1 294 . 1 1 26 26 VAL HG11 H 1 1.000 0.025 . . . . . A 26 VAL HG11 . 19727 1 295 . 1 1 26 26 VAL HG12 H 1 1.000 0.025 . . . . . A 26 VAL HG12 . 19727 1 296 . 1 1 26 26 VAL HG13 H 1 1.000 0.025 . . . . . A 26 VAL HG13 . 19727 1 297 . 1 1 26 26 VAL HG21 H 1 0.920 0.025 . . . . . A 26 VAL HG21 . 19727 1 298 . 1 1 26 26 VAL HG22 H 1 0.920 0.025 . . . . . A 26 VAL HG22 . 19727 1 299 . 1 1 26 26 VAL HG23 H 1 0.920 0.025 . . . . . A 26 VAL HG23 . 19727 1 300 . 1 1 26 26 VAL CA C 13 66.080 0.4 . . . . . A 26 VAL CA . 19727 1 301 . 1 1 26 26 VAL CB C 13 31.930 0.4 . . . . . A 26 VAL CB . 19727 1 302 . 1 1 26 26 VAL CG1 C 13 21.740 0.4 . . . . . A 26 VAL CG1 . 19727 1 303 . 1 1 26 26 VAL CG2 C 13 21.380 0.4 . . . . . A 26 VAL CG2 . 19727 1 304 . 1 1 26 26 VAL N N 15 121.014 0.4 . . . . . A 26 VAL N . 19727 1 305 . 1 1 27 27 LYS H H 1 7.729 0.025 . . . . . A 27 LYS H . 19727 1 306 . 1 1 27 27 LYS HA H 1 4.140 0.025 . . . . . A 27 LYS HA . 19727 1 307 . 1 1 27 27 LYS CA C 13 58.240 0.4 . . . . . A 27 LYS CA . 19727 1 308 . 1 1 27 27 LYS CB C 13 32.610 0.4 . . . . . A 27 LYS CB . 19727 1 309 . 1 1 27 27 LYS CD C 13 28.750 0.4 . . . . . A 27 LYS CD . 19727 1 310 . 1 1 27 27 LYS N N 15 118.674 0.4 . . . . . A 27 LYS N . 19727 1 311 . 1 1 28 28 ARG H H 1 8.418 0.025 . . . . . A 28 ARG H . 19727 1 312 . 1 1 28 28 ARG HA H 1 3.740 0.025 . . . . . A 28 ARG HA . 19727 1 313 . 1 1 28 28 ARG HB2 H 1 1.670 0.025 . . . . . A 28 ARG HB2 . 19727 1 314 . 1 1 28 28 ARG HB3 H 1 1.880 0.025 . . . . . A 28 ARG HB3 . 19727 1 315 . 1 1 28 28 ARG HG2 H 1 1.190 0.025 . . . . . A 28 ARG HG2 . 19727 1 316 . 1 1 28 28 ARG HG3 H 1 1.190 0.025 . . . . . A 28 ARG HG3 . 19727 1 317 . 1 1 28 28 ARG HD2 H 1 2.880 0.025 . . . . . A 28 ARG HD2 . 19727 1 318 . 1 1 28 28 ARG HD3 H 1 3.140 0.025 . . . . . A 28 ARG HD3 . 19727 1 319 . 1 1 28 28 ARG CA C 13 60.040 0.4 . . . . . A 28 ARG CA . 19727 1 320 . 1 1 28 28 ARG CB C 13 30.760 0.4 . . . . . A 28 ARG CB . 19727 1 321 . 1 1 28 28 ARG CD C 13 44.820 0.4 . . . . . A 28 ARG CD . 19727 1 322 . 1 1 28 28 ARG N N 15 119.667 0.4 . . . . . A 28 ARG N . 19727 1 323 . 1 1 29 29 LYS H H 1 7.611 0.025 . . . . . A 29 LYS H . 19727 1 324 . 1 1 29 29 LYS HA H 1 4.040 0.025 . . . . . A 29 LYS HA . 19727 1 325 . 1 1 29 29 LYS HB2 H 1 1.890 0.025 . . . . . A 29 LYS HB2 . 19727 1 326 . 1 1 29 29 LYS HB3 H 1 1.890 0.025 . . . . . A 29 LYS HB3 . 19727 1 327 . 1 1 29 29 LYS HG2 H 1 1.620 0.025 . . . . . A 29 LYS HG2 . 19727 1 328 . 1 1 29 29 LYS HG3 H 1 1.430 0.025 . . . . . A 29 LYS HG3 . 19727 1 329 . 1 1 29 29 LYS HD2 H 1 1.660 0.025 . . . . . A 29 LYS HD2 . 19727 1 330 . 1 1 29 29 LYS HD3 H 1 1.660 0.025 . . . . . A 29 LYS HD3 . 19727 1 331 . 1 1 29 29 LYS HE2 H 1 2.930 0.025 . . . . . A 29 LYS HE2 . 19727 1 332 . 1 1 29 29 LYS HE3 H 1 2.930 0.025 . . . . . A 29 LYS HE3 . 19727 1 333 . 1 1 29 29 LYS CA C 13 59.460 0.4 . . . . . A 29 LYS CA . 19727 1 334 . 1 1 29 29 LYS CB C 13 32.440 0.4 . . . . . A 29 LYS CB . 19727 1 335 . 1 1 29 29 LYS CG C 13 25.500 0.4 . . . . . A 29 LYS CG . 19727 1 336 . 1 1 29 29 LYS CD C 13 29.540 0.4 . . . . . A 29 LYS CD . 19727 1 337 . 1 1 29 29 LYS CE C 13 42.310 0.4 . . . . . A 29 LYS CE . 19727 1 338 . 1 1 29 29 LYS N N 15 118.502 0.4 . . . . . A 29 LYS N . 19727 1 339 . 1 1 30 30 LEU H H 1 7.292 0.025 . . . . . A 30 LEU H . 19727 1 340 . 1 1 30 30 LEU HA H 1 4.170 0.025 . . . . . A 30 LEU HA . 19727 1 341 . 1 1 30 30 LEU HB2 H 1 1.750 0.025 . . . . . A 30 LEU HB2 . 19727 1 342 . 1 1 30 30 LEU HB3 H 1 1.590 0.025 . . . . . A 30 LEU HB3 . 19727 1 343 . 1 1 30 30 LEU HG H 1 1.630 0.025 . . . . . A 30 LEU HG . 19727 1 344 . 1 1 30 30 LEU HD11 H 1 0.890 0.025 . . . . . A 30 LEU HD11 . 19727 1 345 . 1 1 30 30 LEU HD12 H 1 0.890 0.025 . . . . . A 30 LEU HD12 . 19727 1 346 . 1 1 30 30 LEU HD13 H 1 0.890 0.025 . . . . . A 30 LEU HD13 . 19727 1 347 . 1 1 30 30 LEU HD21 H 1 0.800 0.025 . . . . . A 30 LEU HD21 . 19727 1 348 . 1 1 30 30 LEU HD22 H 1 0.800 0.025 . . . . . A 30 LEU HD22 . 19727 1 349 . 1 1 30 30 LEU HD23 H 1 0.800 0.025 . . . . . A 30 LEU HD23 . 19727 1 350 . 1 1 30 30 LEU CA C 13 57.560 0.4 . . . . . A 30 LEU CA . 19727 1 351 . 1 1 30 30 LEU CB C 13 42.320 0.4 . . . . . A 30 LEU CB . 19727 1 352 . 1 1 30 30 LEU CG C 13 27.410 0.4 . . . . . A 30 LEU CG . 19727 1 353 . 1 1 30 30 LEU CD1 C 13 24.930 0.4 . . . . . A 30 LEU CD1 . 19727 1 354 . 1 1 30 30 LEU CD2 C 13 24.050 0.4 . . . . . A 30 LEU CD2 . 19727 1 355 . 1 1 30 30 LEU N N 15 119.200 0.4 . . . . . A 30 LEU N . 19727 1 356 . 1 1 31 31 ALA H H 1 8.257 0.025 . . . . . A 31 ALA H . 19727 1 357 . 1 1 31 31 ALA HA H 1 4.080 0.025 . . . . . A 31 ALA HA . 19727 1 358 . 1 1 31 31 ALA HB1 H 1 1.170 0.025 . . . . . A 31 ALA HB1 . 19727 1 359 . 1 1 31 31 ALA HB2 H 1 1.170 0.025 . . . . . A 31 ALA HB2 . 19727 1 360 . 1 1 31 31 ALA HB3 H 1 1.170 0.025 . . . . . A 31 ALA HB3 . 19727 1 361 . 1 1 31 31 ALA CA C 13 54.370 0.4 . . . . . A 31 ALA CA . 19727 1 362 . 1 1 31 31 ALA CB C 13 19.300 0.4 . . . . . A 31 ALA CB . 19727 1 363 . 1 1 31 31 ALA N N 15 120.380 0.4 . . . . . A 31 ALA N . 19727 1 364 . 1 1 32 32 ALA H H 1 7.320 0.025 . . . . . A 32 ALA H . 19727 1 365 . 1 1 32 32 ALA HA H 1 4.130 0.025 . . . . . A 32 ALA HA . 19727 1 366 . 1 1 32 32 ALA HB1 H 1 1.360 0.025 . . . . . A 32 ALA HB1 . 19727 1 367 . 1 1 32 32 ALA HB2 H 1 1.360 0.025 . . . . . A 32 ALA HB2 . 19727 1 368 . 1 1 32 32 ALA HB3 H 1 1.360 0.025 . . . . . A 32 ALA HB3 . 19727 1 369 . 1 1 32 32 ALA CA C 13 54.060 0.4 . . . . . A 32 ALA CA . 19727 1 370 . 1 1 32 32 ALA CB C 13 18.710 0.4 . . . . . A 32 ALA CB . 19727 1 371 . 1 1 32 32 ALA N N 15 117.152 0.4 . . . . . A 32 ALA N . 19727 1 372 . 1 1 33 33 HIS H H 1 7.675 0.025 . . . . . A 33 HIS H . 19727 1 373 . 1 1 33 33 HIS HA H 1 5.000 0.025 . . . . . A 33 HIS HA . 19727 1 374 . 1 1 33 33 HIS HB2 H 1 3.440 0.025 . . . . . A 33 HIS HB2 . 19727 1 375 . 1 1 33 33 HIS HB3 H 1 3.060 0.025 . . . . . A 33 HIS HB3 . 19727 1 376 . 1 1 33 33 HIS HD2 H 1 7.240 0.025 . . . . . A 33 HIS HD2 . 19727 1 377 . 1 1 33 33 HIS CA C 13 54.200 0.4 . . . . . A 33 HIS CA . 19727 1 378 . 1 1 33 33 HIS CB C 13 28.310 0.4 . . . . . A 33 HIS CB . 19727 1 379 . 1 1 33 33 HIS CD2 C 13 120.550 0.4 . . . . . A 33 HIS CD2 . 19727 1 380 . 1 1 33 33 HIS N N 15 115.869 0.4 . . . . . A 33 HIS N . 19727 1 381 . 1 1 34 34 ASP H H 1 7.430 0.025 . . . . . A 34 ASP H . 19727 1 382 . 1 1 34 34 ASP HA H 1 4.200 0.025 . . . . . A 34 ASP HA . 19727 1 383 . 1 1 34 34 ASP CA C 13 54.450 0.4 . . . . . A 34 ASP CA . 19727 1 384 . 1 1 34 34 ASP CB C 13 40.740 0.4 . . . . . A 34 ASP CB . 19727 1 385 . 1 1 34 34 ASP N N 15 117.892 0.4 . . . . . A 34 ASP N . 19727 1 386 . 1 1 35 35 ASN H H 1 9.086 0.025 . . . . . A 35 ASN H . 19727 1 387 . 1 1 35 35 ASN HA H 1 4.310 0.025 . . . . . A 35 ASN HA . 19727 1 388 . 1 1 35 35 ASN HB2 H 1 3.000 0.025 . . . . . A 35 ASN HB2 . 19727 1 389 . 1 1 35 35 ASN HB3 H 1 2.720 0.025 . . . . . A 35 ASN HB3 . 19727 1 390 . 1 1 35 35 ASN CA C 13 53.650 0.4 . . . . . A 35 ASN CA . 19727 1 391 . 1 1 35 35 ASN CB C 13 37.760 0.4 . . . . . A 35 ASN CB . 19727 1 392 . 1 1 35 35 ASN N N 15 118.996 0.4 . . . . . A 35 ASN N . 19727 1 393 . 1 1 36 36 LEU H H 1 6.914 0.025 . . . . . A 36 LEU H . 19727 1 394 . 1 1 36 36 LEU CA C 13 57.330 0.4 . . . . . A 36 LEU CA . 19727 1 395 . 1 1 36 36 LEU CB C 13 42.810 0.4 . . . . . A 36 LEU CB . 19727 1 396 . 1 1 36 36 LEU N N 15 118.708 0.4 . . . . . A 36 LEU N . 19727 1 397 . 1 1 37 37 LYS H H 1 9.246 0.025 . . . . . A 37 LYS H . 19727 1 398 . 1 1 37 37 LYS HA H 1 5.650 0.025 . . . . . A 37 LYS HA . 19727 1 399 . 1 1 37 37 LYS HB2 H 1 1.850 0.025 . . . . . A 37 LYS HB2 . 19727 1 400 . 1 1 37 37 LYS HB3 H 1 1.850 0.025 . . . . . A 37 LYS HB3 . 19727 1 401 . 1 1 37 37 LYS HG2 H 1 1.630 0.025 . . . . . A 37 LYS HG2 . 19727 1 402 . 1 1 37 37 LYS HG3 H 1 1.630 0.025 . . . . . A 37 LYS HG3 . 19727 1 403 . 1 1 37 37 LYS HD2 H 1 1.660 0.025 . . . . . A 37 LYS HD2 . 19727 1 404 . 1 1 37 37 LYS HD3 H 1 1.660 0.025 . . . . . A 37 LYS HD3 . 19727 1 405 . 1 1 37 37 LYS HE2 H 1 2.930 0.025 . . . . . A 37 LYS HE2 . 19727 1 406 . 1 1 37 37 LYS HE3 H 1 2.930 0.025 . . . . . A 37 LYS HE3 . 19727 1 407 . 1 1 37 37 LYS CA C 13 55.170 0.4 . . . . . A 37 LYS CA . 19727 1 408 . 1 1 37 37 LYS CB C 13 36.200 0.4 . . . . . A 37 LYS CB . 19727 1 409 . 1 1 37 37 LYS CG C 13 25.290 0.4 . . . . . A 37 LYS CG . 19727 1 410 . 1 1 37 37 LYS CD C 13 29.800 0.4 . . . . . A 37 LYS CD . 19727 1 411 . 1 1 37 37 LYS CE C 13 41.870 0.4 . . . . . A 37 LYS CE . 19727 1 412 . 1 1 37 37 LYS N N 15 126.148 0.4 . . . . . A 37 LYS N . 19727 1 413 . 1 1 38 38 LEU H H 1 9.324 0.025 . . . . . A 38 LEU H . 19727 1 414 . 1 1 38 38 LEU HA H 1 5.550 0.025 . . . . . A 38 LEU HA . 19727 1 415 . 1 1 38 38 LEU HB2 H 1 1.590 0.025 . . . . . A 38 LEU HB2 . 19727 1 416 . 1 1 38 38 LEU HB3 H 1 1.170 0.025 . . . . . A 38 LEU HB3 . 19727 1 417 . 1 1 38 38 LEU HG H 1 1.490 0.025 . . . . . A 38 LEU HG . 19727 1 418 . 1 1 38 38 LEU HD11 H 1 0.800 0.025 . . . . . A 38 LEU HD11 . 19727 1 419 . 1 1 38 38 LEU HD12 H 1 0.800 0.025 . . . . . A 38 LEU HD12 . 19727 1 420 . 1 1 38 38 LEU HD13 H 1 0.800 0.025 . . . . . A 38 LEU HD13 . 19727 1 421 . 1 1 38 38 LEU HD21 H 1 0.330 0.025 . . . . . A 38 LEU HD21 . 19727 1 422 . 1 1 38 38 LEU HD22 H 1 0.330 0.025 . . . . . A 38 LEU HD22 . 19727 1 423 . 1 1 38 38 LEU HD23 H 1 0.330 0.025 . . . . . A 38 LEU HD23 . 19727 1 424 . 1 1 38 38 LEU CA C 13 52.870 0.4 . . . . . A 38 LEU CA . 19727 1 425 . 1 1 38 38 LEU CB C 13 46.720 0.4 . . . . . A 38 LEU CB . 19727 1 426 . 1 1 38 38 LEU CG C 13 25.660 0.4 . . . . . A 38 LEU CG . 19727 1 427 . 1 1 38 38 LEU CD1 C 13 24.210 0.4 . . . . . A 38 LEU CD1 . 19727 1 428 . 1 1 38 38 LEU CD2 C 13 25.860 0.4 . . . . . A 38 LEU CD2 . 19727 1 429 . 1 1 38 38 LEU N N 15 122.300 0.4 . . . . . A 38 LEU N . 19727 1 430 . 1 1 39 39 THR H H 1 9.191 0.025 . . . . . A 39 THR H . 19727 1 431 . 1 1 39 39 THR HA H 1 5.280 0.025 . . . . . A 39 THR HA . 19727 1 432 . 1 1 39 39 THR HB H 1 4.040 0.025 . . . . . A 39 THR HB . 19727 1 433 . 1 1 39 39 THR HG21 H 1 1.170 0.025 . . . . . A 39 THR HG21 . 19727 1 434 . 1 1 39 39 THR HG22 H 1 1.170 0.025 . . . . . A 39 THR HG22 . 19727 1 435 . 1 1 39 39 THR HG23 H 1 1.170 0.025 . . . . . A 39 THR HG23 . 19727 1 436 . 1 1 39 39 THR CA C 13 62.950 0.4 . . . . . A 39 THR CA . 19727 1 437 . 1 1 39 39 THR CB C 13 70.590 0.4 . . . . . A 39 THR CB . 19727 1 438 . 1 1 39 39 THR CG2 C 13 21.220 0.4 . . . . . A 39 THR CG2 . 19727 1 439 . 1 1 39 39 THR N N 15 120.586 0.4 . . . . . A 39 THR N . 19727 1 440 . 1 1 40 40 ILE H H 1 8.531 0.025 . . . . . A 40 ILE H . 19727 1 441 . 1 1 40 40 ILE HA H 1 4.860 0.025 . . . . . A 40 ILE HA . 19727 1 442 . 1 1 40 40 ILE HB H 1 2.390 0.025 . . . . . A 40 ILE HB . 19727 1 443 . 1 1 40 40 ILE HG12 H 1 1.710 0.025 . . . . . A 40 ILE HG12 . 19727 1 444 . 1 1 40 40 ILE HG13 H 1 1.710 0.025 . . . . . A 40 ILE HG13 . 19727 1 445 . 1 1 40 40 ILE HG21 H 1 0.820 0.025 . . . . . A 40 ILE HG21 . 19727 1 446 . 1 1 40 40 ILE HG22 H 1 0.820 0.025 . . . . . A 40 ILE HG22 . 19727 1 447 . 1 1 40 40 ILE HG23 H 1 0.820 0.025 . . . . . A 40 ILE HG23 . 19727 1 448 . 1 1 40 40 ILE HD11 H 1 0.610 0.025 . . . . . A 40 ILE HD11 . 19727 1 449 . 1 1 40 40 ILE HD12 H 1 0.610 0.025 . . . . . A 40 ILE HD12 . 19727 1 450 . 1 1 40 40 ILE HD13 H 1 0.610 0.025 . . . . . A 40 ILE HD13 . 19727 1 451 . 1 1 40 40 ILE CA C 13 61.570 0.4 . . . . . A 40 ILE CA . 19727 1 452 . 1 1 40 40 ILE CB C 13 40.060 0.4 . . . . . A 40 ILE CB . 19727 1 453 . 1 1 40 40 ILE CG1 C 13 28.140 0.4 . . . . . A 40 ILE CG1 . 19727 1 454 . 1 1 40 40 ILE CG2 C 13 17.140 0.4 . . . . . A 40 ILE CG2 . 19727 1 455 . 1 1 40 40 ILE CD1 C 13 12.160 0.4 . . . . . A 40 ILE CD1 . 19727 1 456 . 1 1 40 40 ILE N N 15 128.371 0.4 . . . . . A 40 ILE N . 19727 1 457 . 1 1 41 41 THR H H 1 8.624 0.025 . . . . . A 41 THR H . 19727 1 458 . 1 1 41 41 THR HA H 1 4.510 0.025 . . . . . A 41 THR HA . 19727 1 459 . 1 1 41 41 THR HB H 1 3.850 0.025 . . . . . A 41 THR HB . 19727 1 460 . 1 1 41 41 THR HG21 H 1 1.060 0.025 . . . . . A 41 THR HG21 . 19727 1 461 . 1 1 41 41 THR HG22 H 1 1.060 0.025 . . . . . A 41 THR HG22 . 19727 1 462 . 1 1 41 41 THR HG23 H 1 1.060 0.025 . . . . . A 41 THR HG23 . 19727 1 463 . 1 1 41 41 THR CA C 13 60.930 0.4 . . . . . A 41 THR CA . 19727 1 464 . 1 1 41 41 THR CB C 13 71.450 0.4 . . . . . A 41 THR CB . 19727 1 465 . 1 1 41 41 THR CG2 C 13 21.780 0.4 . . . . . A 41 THR CG2 . 19727 1 466 . 1 1 41 41 THR N N 15 120.285 0.4 . . . . . A 41 THR N . 19727 1 467 . 1 1 42 42 GLN H H 1 9.050 0.025 . . . . . A 42 GLN H . 19727 1 468 . 1 1 42 42 GLN CA C 13 54.400 0.4 . . . . . A 42 GLN CA . 19727 1 469 . 1 1 42 42 GLN CB C 13 30.560 0.4 . . . . . A 42 GLN CB . 19727 1 470 . 1 1 42 42 GLN CG C 13 32.600 0.4 . . . . . A 42 GLN CG . 19727 1 471 . 1 1 42 42 GLN N N 15 126.369 0.4 . . . . . A 42 GLN N . 19727 1 472 . 1 1 43 43 GLU H H 1 8.807 0.025 . . . . . A 43 GLU H . 19727 1 473 . 1 1 43 43 GLU HA H 1 4.400 0.025 . . . . . A 43 GLU HA . 19727 1 474 . 1 1 43 43 GLU HB2 H 1 1.720 0.025 . . . . . A 43 GLU HB2 . 19727 1 475 . 1 1 43 43 GLU HB3 H 1 1.850 0.025 . . . . . A 43 GLU HB3 . 19727 1 476 . 1 1 43 43 GLU HG2 H 1 2.010 0.025 . . . . . A 43 GLU HG2 . 19727 1 477 . 1 1 43 43 GLU HG3 H 1 2.010 0.025 . . . . . A 43 GLU HG3 . 19727 1 478 . 1 1 43 43 GLU CA C 13 55.020 0.4 . . . . . A 43 GLU CA . 19727 1 479 . 1 1 43 43 GLU CB C 13 31.630 0.4 . . . . . A 43 GLU CB . 19727 1 480 . 1 1 43 43 GLU CG C 13 36.230 0.4 . . . . . A 43 GLU CG . 19727 1 481 . 1 1 43 43 GLU N N 15 128.036 0.4 . . . . . A 43 GLU N . 19727 1 482 . 1 1 44 44 GLY H H 1 9.060 0.025 . . . . . A 44 GLY H . 19727 1 483 . 1 1 44 44 GLY HA2 H 1 3.560 0.025 . . . . . A 44 GLY HA2 . 19727 1 484 . 1 1 44 44 GLY HA3 H 1 3.920 0.025 . . . . . A 44 GLY HA3 . 19727 1 485 . 1 1 44 44 GLY CA C 13 47.460 0.4 . . . . . A 44 GLY CA . 19727 1 486 . 1 1 44 44 GLY N N 15 117.000 0.4 . . . . . A 44 GLY N . 19727 1 487 . 1 1 45 45 ASN H H 1 8.769 0.025 . . . . . A 45 ASN H . 19727 1 488 . 1 1 45 45 ASN HA H 1 4.830 0.025 . . . . . A 45 ASN HA . 19727 1 489 . 1 1 45 45 ASN HB2 H 1 3.140 0.025 . . . . . A 45 ASN HB2 . 19727 1 490 . 1 1 45 45 ASN HB3 H 1 2.930 0.025 . . . . . A 45 ASN HB3 . 19727 1 491 . 1 1 45 45 ASN CA C 13 53.040 0.4 . . . . . A 45 ASN CA . 19727 1 492 . 1 1 45 45 ASN CB C 13 39.050 0.4 . . . . . A 45 ASN CB . 19727 1 493 . 1 1 45 45 ASN N N 15 124.910 0.4 . . . . . A 45 ASN N . 19727 1 494 . 1 1 46 46 LYS H H 1 7.873 0.025 . . . . . A 46 LYS H . 19727 1 495 . 1 1 46 46 LYS HA H 1 4.890 0.025 . . . . . A 46 LYS HA . 19727 1 496 . 1 1 46 46 LYS HB2 H 1 1.860 0.025 . . . . . A 46 LYS HB2 . 19727 1 497 . 1 1 46 46 LYS HB3 H 1 1.700 0.025 . . . . . A 46 LYS HB3 . 19727 1 498 . 1 1 46 46 LYS HG2 H 1 1.280 0.025 . . . . . A 46 LYS HG2 . 19727 1 499 . 1 1 46 46 LYS HG3 H 1 1.100 0.025 . . . . . A 46 LYS HG3 . 19727 1 500 . 1 1 46 46 LYS HD2 H 1 1.560 0.025 . . . . . A 46 LYS HD2 . 19727 1 501 . 1 1 46 46 LYS HD3 H 1 1.560 0.025 . . . . . A 46 LYS HD3 . 19727 1 502 . 1 1 46 46 LYS HE2 H 1 2.810 0.025 . . . . . A 46 LYS HE2 . 19727 1 503 . 1 1 46 46 LYS HE3 H 1 2.810 0.025 . . . . . A 46 LYS HE3 . 19727 1 504 . 1 1 46 46 LYS CA C 13 55.760 0.4 . . . . . A 46 LYS CA . 19727 1 505 . 1 1 46 46 LYS CB C 13 34.610 0.4 . . . . . A 46 LYS CB . 19727 1 506 . 1 1 46 46 LYS CG C 13 25.160 0.4 . . . . . A 46 LYS CG . 19727 1 507 . 1 1 46 46 LYS CD C 13 29.600 0.4 . . . . . A 46 LYS CD . 19727 1 508 . 1 1 46 46 LYS CE C 13 42.150 0.4 . . . . . A 46 LYS CE . 19727 1 509 . 1 1 46 46 LYS N N 15 120.293 0.4 . . . . . A 46 LYS N . 19727 1 510 . 1 1 47 47 PHE H H 1 9.130 0.025 . . . . . A 47 PHE H . 19727 1 511 . 1 1 47 47 PHE HA H 1 4.700 0.025 . . . . . A 47 PHE HA . 19727 1 512 . 1 1 47 47 PHE HB2 H 1 1.570 0.025 . . . . . A 47 PHE HB2 . 19727 1 513 . 1 1 47 47 PHE HB3 H 1 1.110 0.025 . . . . . A 47 PHE HB3 . 19727 1 514 . 1 1 47 47 PHE HD1 H 1 6.730 0.025 . . . . . A 47 PHE HD1 . 19727 1 515 . 1 1 47 47 PHE HD2 H 1 6.460 0.025 . . . . . A 47 PHE HD2 . 19727 1 516 . 1 1 47 47 PHE HE1 H 1 7.040 0.025 . . . . . A 47 PHE HE1 . 19727 1 517 . 1 1 47 47 PHE HE2 H 1 6.790 0.025 . . . . . A 47 PHE HE2 . 19727 1 518 . 1 1 47 47 PHE CA C 13 56.450 0.4 . . . . . A 47 PHE CA . 19727 1 519 . 1 1 47 47 PHE CB C 13 43.050 0.4 . . . . . A 47 PHE CB . 19727 1 520 . 1 1 47 47 PHE CD1 C 13 130.820 0.4 . . . . . A 47 PHE CD1 . 19727 1 521 . 1 1 47 47 PHE CD2 C 13 130.820 0.4 . . . . . A 47 PHE CD2 . 19727 1 522 . 1 1 47 47 PHE CE1 C 13 130.600 0.4 . . . . . A 47 PHE CE1 . 19727 1 523 . 1 1 47 47 PHE CE2 C 13 130.600 0.4 . . . . . A 47 PHE CE2 . 19727 1 524 . 1 1 47 47 PHE N N 15 127.531 0.4 . . . . . A 47 PHE N . 19727 1 525 . 1 1 48 48 THR H H 1 8.318 0.025 . . . . . A 48 THR H . 19727 1 526 . 1 1 48 48 THR HA H 1 4.770 0.025 . . . . . A 48 THR HA . 19727 1 527 . 1 1 48 48 THR HB H 1 3.860 0.025 . . . . . A 48 THR HB . 19727 1 528 . 1 1 48 48 THR HG21 H 1 1.030 0.025 . . . . . A 48 THR HG21 . 19727 1 529 . 1 1 48 48 THR HG22 H 1 1.030 0.025 . . . . . A 48 THR HG22 . 19727 1 530 . 1 1 48 48 THR HG23 H 1 1.030 0.025 . . . . . A 48 THR HG23 . 19727 1 531 . 1 1 48 48 THR CA C 13 62.090 0.4 . . . . . A 48 THR CA . 19727 1 532 . 1 1 48 48 THR CB C 13 70.280 0.4 . . . . . A 48 THR CB . 19727 1 533 . 1 1 48 48 THR CG2 C 13 20.590 0.4 . . . . . A 48 THR CG2 . 19727 1 534 . 1 1 48 48 THR N N 15 115.162 0.4 . . . . . A 48 THR N . 19727 1 535 . 1 1 49 49 VAL H H 1 9.580 0.025 . . . . . A 49 VAL H . 19727 1 536 . 1 1 49 49 VAL HA H 1 4.840 0.025 . . . . . A 49 VAL HA . 19727 1 537 . 1 1 49 49 VAL HB H 1 2.140 0.025 . . . . . A 49 VAL HB . 19727 1 538 . 1 1 49 49 VAL HG21 H 1 0.840 0.025 . . . . . A 49 VAL HG21 . 19727 1 539 . 1 1 49 49 VAL HG22 H 1 0.840 0.025 . . . . . A 49 VAL HG22 . 19727 1 540 . 1 1 49 49 VAL HG23 H 1 0.840 0.025 . . . . . A 49 VAL HG23 . 19727 1 541 . 1 1 49 49 VAL CA C 13 61.110 0.4 . . . . . A 49 VAL CA . 19727 1 542 . 1 1 49 49 VAL CB C 13 34.330 0.4 . . . . . A 49 VAL CB . 19727 1 543 . 1 1 49 49 VAL CG1 C 13 20.790 0.4 . . . . . A 49 VAL CG1 . 19727 1 544 . 1 1 49 49 VAL CG2 C 13 20.820 0.4 . . . . . A 49 VAL CG2 . 19727 1 545 . 1 1 49 49 VAL N N 15 127.272 0.4 . . . . . A 49 VAL N . 19727 1 546 . 1 1 50 50 LYS H H 1 9.175 0.025 . . . . . A 50 LYS H . 19727 1 547 . 1 1 50 50 LYS HA H 1 4.993 0.025 . . . . . A 50 LYS HA . 19727 1 548 . 1 1 50 50 LYS HB2 H 1 1.800 0.025 . . . . . A 50 LYS HB2 . 19727 1 549 . 1 1 50 50 LYS HB3 H 1 1.990 0.025 . . . . . A 50 LYS HB3 . 19727 1 550 . 1 1 50 50 LYS HG2 H 1 1.320 0.025 . . . . . A 50 LYS HG2 . 19727 1 551 . 1 1 50 50 LYS HG3 H 1 1.460 0.025 . . . . . A 50 LYS HG3 . 19727 1 552 . 1 1 50 50 LYS HD2 H 1 1.630 0.025 . . . . . A 50 LYS HD2 . 19727 1 553 . 1 1 50 50 LYS HD3 H 1 1.630 0.025 . . . . . A 50 LYS HD3 . 19727 1 554 . 1 1 50 50 LYS HE2 H 1 2.930 0.025 . . . . . A 50 LYS HE2 . 19727 1 555 . 1 1 50 50 LYS HE3 H 1 2.930 0.025 . . . . . A 50 LYS HE3 . 19727 1 556 . 1 1 50 50 LYS CA C 13 55.500 0.4 . . . . . A 50 LYS CA . 19727 1 557 . 1 1 50 50 LYS CB C 13 33.320 0.4 . . . . . A 50 LYS CB . 19727 1 558 . 1 1 50 50 LYS CG C 13 24.960 0.4 . . . . . A 50 LYS CG . 19727 1 559 . 1 1 50 50 LYS CD C 13 29.490 0.4 . . . . . A 50 LYS CD . 19727 1 560 . 1 1 50 50 LYS N N 15 127.439 0.4 . . . . . A 50 LYS N . 19727 1 561 . 1 1 51 51 GLU H H 1 9.173 0.025 . . . . . A 51 GLU H . 19727 1 562 . 1 1 51 51 GLU HA H 1 5.090 0.025 . . . . . A 51 GLU HA . 19727 1 563 . 1 1 51 51 GLU HB2 H 1 2.040 0.025 . . . . . A 51 GLU HB2 . 19727 1 564 . 1 1 51 51 GLU HB3 H 1 2.040 0.025 . . . . . A 51 GLU HB3 . 19727 1 565 . 1 1 51 51 GLU HG2 H 1 2.340 0.025 . . . . . A 51 GLU HG2 . 19727 1 566 . 1 1 51 51 GLU HG3 H 1 2.340 0.025 . . . . . A 51 GLU HG3 . 19727 1 567 . 1 1 51 51 GLU CA C 13 55.160 0.4 . . . . . A 51 GLU CA . 19727 1 568 . 1 1 51 51 GLU CB C 13 31.450 0.4 . . . . . A 51 GLU CB . 19727 1 569 . 1 1 51 51 GLU CG C 13 36.150 0.4 . . . . . A 51 GLU CG . 19727 1 570 . 1 1 51 51 GLU N N 15 128.140 0.4 . . . . . A 51 GLU N . 19727 1 571 . 1 1 52 52 SER H H 1 9.015 0.025 . . . . . A 52 SER H . 19727 1 572 . 1 1 52 52 SER CA C 13 56.630 0.4 . . . . . A 52 SER CA . 19727 1 573 . 1 1 52 52 SER CB C 13 65.290 0.4 . . . . . A 52 SER CB . 19727 1 574 . 1 1 52 52 SER N N 15 120.997 0.4 . . . . . A 52 SER N . 19727 1 575 . 1 1 53 53 SER H H 1 9.013 0.025 . . . . . A 53 SER H . 19727 1 576 . 1 1 53 53 SER CA C 13 56.780 0.4 . . . . . A 53 SER CA . 19727 1 577 . 1 1 53 53 SER CB C 13 68.320 0.4 . . . . . A 53 SER CB . 19727 1 578 . 1 1 53 53 SER N N 15 117.567 0.4 . . . . . A 53 SER N . 19727 1 579 . 1 1 54 54 ALA H H 1 9.009 0.025 . . . . . A 54 ALA H . 19727 1 580 . 1 1 54 54 ALA HA H 1 4.030 0.025 . . . . . A 54 ALA HA . 19727 1 581 . 1 1 54 54 ALA HB1 H 1 0.880 0.025 . . . . . A 54 ALA HB1 . 19727 1 582 . 1 1 54 54 ALA HB2 H 1 0.880 0.025 . . . . . A 54 ALA HB2 . 19727 1 583 . 1 1 54 54 ALA HB3 H 1 0.880 0.025 . . . . . A 54 ALA HB3 . 19727 1 584 . 1 1 54 54 ALA CA C 13 54.030 0.4 . . . . . A 54 ALA CA . 19727 1 585 . 1 1 54 54 ALA CB C 13 18.380 0.4 . . . . . A 54 ALA CB . 19727 1 586 . 1 1 54 54 ALA N N 15 119.830 0.4 . . . . . A 54 ALA N . 19727 1 587 . 1 1 55 55 PHE H H 1 8.050 0.025 . . . . . A 55 PHE H . 19727 1 588 . 1 1 55 55 PHE N N 15 112.640 0.4 . . . . . A 55 PHE N . 19727 1 589 . 1 1 57 57 ASN H H 1 8.487 0.025 . . . . . A 57 ASN H . 19727 1 590 . 1 1 57 57 ASN HA H 1 5.840 0.025 . . . . . A 57 ASN HA . 19727 1 591 . 1 1 57 57 ASN HB2 H 1 2.770 0.025 . . . . . A 57 ASN HB2 . 19727 1 592 . 1 1 57 57 ASN HB3 H 1 2.770 0.025 . . . . . A 57 ASN HB3 . 19727 1 593 . 1 1 57 57 ASN CA C 13 53.190 0.4 . . . . . A 57 ASN CA . 19727 1 594 . 1 1 57 57 ASN CB C 13 40.990 0.4 . . . . . A 57 ASN CB . 19727 1 595 . 1 1 57 57 ASN N N 15 119.170 0.4 . . . . . A 57 ASN N . 19727 1 596 . 1 1 58 58 ILE H H 1 8.803 0.025 . . . . . A 58 ILE H . 19727 1 597 . 1 1 58 58 ILE HA H 1 4.860 0.025 . . . . . A 58 ILE HA . 19727 1 598 . 1 1 58 58 ILE HB H 1 1.930 0.025 . . . . . A 58 ILE HB . 19727 1 599 . 1 1 58 58 ILE HG12 H 1 1.520 0.025 . . . . . A 58 ILE HG12 . 19727 1 600 . 1 1 58 58 ILE HG13 H 1 1.520 0.025 . . . . . A 58 ILE HG13 . 19727 1 601 . 1 1 58 58 ILE HG21 H 1 0.920 0.025 . . . . . A 58 ILE HG21 . 19727 1 602 . 1 1 58 58 ILE HG22 H 1 0.920 0.025 . . . . . A 58 ILE HG22 . 19727 1 603 . 1 1 58 58 ILE HG23 H 1 0.920 0.025 . . . . . A 58 ILE HG23 . 19727 1 604 . 1 1 58 58 ILE HD11 H 1 0.880 0.025 . . . . . A 58 ILE HD11 . 19727 1 605 . 1 1 58 58 ILE HD12 H 1 0.880 0.025 . . . . . A 58 ILE HD12 . 19727 1 606 . 1 1 58 58 ILE HD13 H 1 0.880 0.025 . . . . . A 58 ILE HD13 . 19727 1 607 . 1 1 58 58 ILE CA C 13 60.150 0.4 . . . . . A 58 ILE CA . 19727 1 608 . 1 1 58 58 ILE CB C 13 43.590 0.4 . . . . . A 58 ILE CB . 19727 1 609 . 1 1 58 58 ILE CG1 C 13 27.700 0.4 . . . . . A 58 ILE CG1 . 19727 1 610 . 1 1 58 58 ILE CG2 C 13 18.050 0.4 . . . . . A 58 ILE CG2 . 19727 1 611 . 1 1 58 58 ILE CD1 C 13 14.130 0.4 . . . . . A 58 ILE CD1 . 19727 1 612 . 1 1 58 58 ILE N N 15 117.653 0.4 . . . . . A 58 ILE N . 19727 1 613 . 1 1 59 59 GLU H H 1 8.519 0.025 . . . . . A 59 GLU H . 19727 1 614 . 1 1 59 59 GLU HA H 1 5.260 0.025 . . . . . A 59 GLU HA . 19727 1 615 . 1 1 59 59 GLU HB2 H 1 1.960 0.025 . . . . . A 59 GLU HB2 . 19727 1 616 . 1 1 59 59 GLU HB3 H 1 1.960 0.025 . . . . . A 59 GLU HB3 . 19727 1 617 . 1 1 59 59 GLU HG2 H 1 2.010 0.025 . . . . . A 59 GLU HG2 . 19727 1 618 . 1 1 59 59 GLU HG3 H 1 2.010 0.025 . . . . . A 59 GLU HG3 . 19727 1 619 . 1 1 59 59 GLU CA C 13 60.170 0.4 . . . . . A 59 GLU CA . 19727 1 620 . 1 1 59 59 GLU CB C 13 32.900 0.4 . . . . . A 59 GLU CB . 19727 1 621 . 1 1 59 59 GLU CG C 13 37.290 0.4 . . . . . A 59 GLU CG . 19727 1 622 . 1 1 59 59 GLU N N 15 123.376 0.4 . . . . . A 59 GLU N . 19727 1 623 . 1 1 60 60 VAL H H 1 9.227 0.025 . . . . . A 60 VAL H . 19727 1 624 . 1 1 60 60 VAL HA H 1 4.460 0.025 . . . . . A 60 VAL HA . 19727 1 625 . 1 1 60 60 VAL HB H 1 2.260 0.025 . . . . . A 60 VAL HB . 19727 1 626 . 1 1 60 60 VAL HG11 H 1 1.210 0.025 . . . . . A 60 VAL HG11 . 19727 1 627 . 1 1 60 60 VAL HG12 H 1 1.210 0.025 . . . . . A 60 VAL HG12 . 19727 1 628 . 1 1 60 60 VAL HG13 H 1 1.210 0.025 . . . . . A 60 VAL HG13 . 19727 1 629 . 1 1 60 60 VAL HG21 H 1 1.210 0.025 . . . . . A 60 VAL HG21 . 19727 1 630 . 1 1 60 60 VAL HG22 H 1 1.210 0.025 . . . . . A 60 VAL HG22 . 19727 1 631 . 1 1 60 60 VAL HG23 H 1 1.210 0.025 . . . . . A 60 VAL HG23 . 19727 1 632 . 1 1 60 60 VAL CA C 13 61.730 0.4 . . . . . A 60 VAL CA . 19727 1 633 . 1 1 60 60 VAL CB C 13 35.030 0.4 . . . . . A 60 VAL CB . 19727 1 634 . 1 1 60 60 VAL CG1 C 13 21.580 0.4 . . . . . A 60 VAL CG1 . 19727 1 635 . 1 1 60 60 VAL CG2 C 13 21.510 0.4 . . . . . A 60 VAL CG2 . 19727 1 636 . 1 1 60 60 VAL N N 15 127.157 0.4 . . . . . A 60 VAL N . 19727 1 637 . 1 1 61 61 VAL H H 1 8.179 0.025 . . . . . A 61 VAL H . 19727 1 638 . 1 1 61 61 VAL HA H 1 5.160 0.025 . . . . . A 61 VAL HA . 19727 1 639 . 1 1 61 61 VAL HB H 1 1.890 0.025 . . . . . A 61 VAL HB . 19727 1 640 . 1 1 61 61 VAL HG11 H 1 0.940 0.025 . . . . . A 61 VAL HG11 . 19727 1 641 . 1 1 61 61 VAL HG12 H 1 0.940 0.025 . . . . . A 61 VAL HG12 . 19727 1 642 . 1 1 61 61 VAL HG13 H 1 0.940 0.025 . . . . . A 61 VAL HG13 . 19727 1 643 . 1 1 61 61 VAL HG21 H 1 0.830 0.025 . . . . . A 61 VAL HG21 . 19727 1 644 . 1 1 61 61 VAL HG22 H 1 0.830 0.025 . . . . . A 61 VAL HG22 . 19727 1 645 . 1 1 61 61 VAL HG23 H 1 0.830 0.025 . . . . . A 61 VAL HG23 . 19727 1 646 . 1 1 61 61 VAL CA C 13 60.350 0.4 . . . . . A 61 VAL CA . 19727 1 647 . 1 1 61 61 VAL CB C 13 34.600 0.4 . . . . . A 61 VAL CB . 19727 1 648 . 1 1 61 61 VAL CG1 C 13 21.360 0.4 . . . . . A 61 VAL CG1 . 19727 1 649 . 1 1 61 61 VAL CG2 C 13 21.170 0.4 . . . . . A 61 VAL CG2 . 19727 1 650 . 1 1 61 61 VAL N N 15 125.109 0.4 . . . . . A 61 VAL N . 19727 1 651 . 1 1 62 62 PHE H H 1 8.432 0.025 . . . . . A 62 PHE H . 19727 1 652 . 1 1 62 62 PHE HA H 1 4.840 0.025 . . . . . A 62 PHE HA . 19727 1 653 . 1 1 62 62 PHE HB2 H 1 2.790 0.025 . . . . . A 62 PHE HB2 . 19727 1 654 . 1 1 62 62 PHE HB3 H 1 2.790 0.025 . . . . . A 62 PHE HB3 . 19727 1 655 . 1 1 62 62 PHE HD1 H 1 6.390 0.025 . . . . . A 62 PHE HD1 . 19727 1 656 . 1 1 62 62 PHE HD2 H 1 6.650 0.025 . . . . . A 62 PHE HD2 . 19727 1 657 . 1 1 62 62 PHE HE1 H 1 6.300 0.025 . . . . . A 62 PHE HE1 . 19727 1 658 . 1 1 62 62 PHE HE2 H 1 6.560 0.025 . . . . . A 62 PHE HE2 . 19727 1 659 . 1 1 62 62 PHE CA C 13 55.320 0.4 . . . . . A 62 PHE CA . 19727 1 660 . 1 1 62 62 PHE CB C 13 41.060 0.4 . . . . . A 62 PHE CB . 19727 1 661 . 1 1 62 62 PHE CD1 C 13 132.230 0.4 . . . . . A 62 PHE CD1 . 19727 1 662 . 1 1 62 62 PHE CD2 C 13 132.230 0.4 . . . . . A 62 PHE CD2 . 19727 1 663 . 1 1 62 62 PHE N N 15 121.713 0.4 . . . . . A 62 PHE N . 19727 1 664 . 1 1 63 63 GLU H H 1 9.386 0.025 . . . . . A 63 GLU H . 19727 1 665 . 1 1 63 63 GLU HA H 1 5.330 0.025 . . . . . A 63 GLU HA . 19727 1 666 . 1 1 63 63 GLU HB2 H 1 1.970 0.025 . . . . . A 63 GLU HB2 . 19727 1 667 . 1 1 63 63 GLU HB3 H 1 1.860 0.025 . . . . . A 63 GLU HB3 . 19727 1 668 . 1 1 63 63 GLU HG2 H 1 2.230 0.025 . . . . . A 63 GLU HG2 . 19727 1 669 . 1 1 63 63 GLU HG3 H 1 2.230 0.025 . . . . . A 63 GLU HG3 . 19727 1 670 . 1 1 63 63 GLU CA C 13 53.700 0.4 . . . . . A 63 GLU CA . 19727 1 671 . 1 1 63 63 GLU CB C 13 32.720 0.4 . . . . . A 63 GLU CB . 19727 1 672 . 1 1 63 63 GLU CG C 13 36.570 0.4 . . . . . A 63 GLU CG . 19727 1 673 . 1 1 63 63 GLU N N 15 119.775 0.4 . . . . . A 63 GLU N . 19727 1 674 . 1 1 64 64 LEU H H 1 8.834 0.025 . . . . . A 64 LEU H . 19727 1 675 . 1 1 64 64 LEU HA H 1 4.530 0.025 . . . . . A 64 LEU HA . 19727 1 676 . 1 1 64 64 LEU HB2 H 1 2.020 0.025 . . . . . A 64 LEU HB2 . 19727 1 677 . 1 1 64 64 LEU HB3 H 1 1.750 0.025 . . . . . A 64 LEU HB3 . 19727 1 678 . 1 1 64 64 LEU HG H 1 2.160 0.025 . . . . . A 64 LEU HG . 19727 1 679 . 1 1 64 64 LEU HD11 H 1 1.180 0.025 . . . . . A 64 LEU HD11 . 19727 1 680 . 1 1 64 64 LEU HD12 H 1 1.180 0.025 . . . . . A 64 LEU HD12 . 19727 1 681 . 1 1 64 64 LEU HD13 H 1 1.180 0.025 . . . . . A 64 LEU HD13 . 19727 1 682 . 1 1 64 64 LEU HD21 H 1 0.740 0.025 . . . . . A 64 LEU HD21 . 19727 1 683 . 1 1 64 64 LEU HD22 H 1 0.740 0.025 . . . . . A 64 LEU HD22 . 19727 1 684 . 1 1 64 64 LEU HD23 H 1 0.740 0.025 . . . . . A 64 LEU HD23 . 19727 1 685 . 1 1 64 64 LEU CA C 13 56.770 0.4 . . . . . A 64 LEU CA . 19727 1 686 . 1 1 64 64 LEU CB C 13 41.390 0.4 . . . . . A 64 LEU CB . 19727 1 687 . 1 1 64 64 LEU CG C 13 26.850 0.4 . . . . . A 64 LEU CG . 19727 1 688 . 1 1 64 64 LEU CD1 C 13 27.060 0.4 . . . . . A 64 LEU CD1 . 19727 1 689 . 1 1 64 64 LEU CD2 C 13 23.060 0.4 . . . . . A 64 LEU CD2 . 19727 1 690 . 1 1 64 64 LEU N N 15 124.568 0.4 . . . . . A 64 LEU N . 19727 1 691 . 1 1 65 65 GLY H H 1 9.299 0.025 . . . . . A 65 GLY H . 19727 1 692 . 1 1 65 65 GLY HA2 H 1 3.690 0.025 . . . . . A 65 GLY HA2 . 19727 1 693 . 1 1 65 65 GLY HA3 H 1 4.290 0.025 . . . . . A 65 GLY HA3 . 19727 1 694 . 1 1 65 65 GLY CA C 13 46.210 0.4 . . . . . A 65 GLY CA . 19727 1 695 . 1 1 65 65 GLY N N 15 108.336 0.4 . . . . . A 65 GLY N . 19727 1 696 . 1 1 66 66 VAL H H 1 7.905 0.025 . . . . . A 66 VAL H . 19727 1 697 . 1 1 66 66 VAL HA H 1 4.380 0.025 . . . . . A 66 VAL HA . 19727 1 698 . 1 1 66 66 VAL HB H 1 2.380 0.025 . . . . . A 66 VAL HB . 19727 1 699 . 1 1 66 66 VAL HG11 H 1 0.940 0.025 . . . . . A 66 VAL HG11 . 19727 1 700 . 1 1 66 66 VAL HG12 H 1 0.940 0.025 . . . . . A 66 VAL HG12 . 19727 1 701 . 1 1 66 66 VAL HG13 H 1 0.940 0.025 . . . . . A 66 VAL HG13 . 19727 1 702 . 1 1 66 66 VAL HG21 H 1 0.940 0.025 . . . . . A 66 VAL HG21 . 19727 1 703 . 1 1 66 66 VAL HG22 H 1 0.940 0.025 . . . . . A 66 VAL HG22 . 19727 1 704 . 1 1 66 66 VAL HG23 H 1 0.940 0.025 . . . . . A 66 VAL HG23 . 19727 1 705 . 1 1 66 66 VAL CA C 13 62.660 0.4 . . . . . A 66 VAL CA . 19727 1 706 . 1 1 66 66 VAL CB C 13 32.900 0.4 . . . . . A 66 VAL CB . 19727 1 707 . 1 1 66 66 VAL CG1 C 13 20.930 0.4 . . . . . A 66 VAL CG1 . 19727 1 708 . 1 1 66 66 VAL CG2 C 13 21.650 0.4 . . . . . A 66 VAL CG2 . 19727 1 709 . 1 1 66 66 VAL N N 15 121.972 0.4 . . . . . A 66 VAL N . 19727 1 710 . 1 1 67 67 THR H H 1 8.784 0.025 . . . . . A 67 THR H . 19727 1 711 . 1 1 67 67 THR HA H 1 4.390 0.025 . . . . . A 67 THR HA . 19727 1 712 . 1 1 67 67 THR HB H 1 3.920 0.025 . . . . . A 67 THR HB . 19727 1 713 . 1 1 67 67 THR HG21 H 1 1.140 0.025 . . . . . A 67 THR HG21 . 19727 1 714 . 1 1 67 67 THR HG22 H 1 1.140 0.025 . . . . . A 67 THR HG22 . 19727 1 715 . 1 1 67 67 THR HG23 H 1 1.140 0.025 . . . . . A 67 THR HG23 . 19727 1 716 . 1 1 67 67 THR CA C 13 64.580 0.4 . . . . . A 67 THR CA . 19727 1 717 . 1 1 67 67 THR CB C 13 69.140 0.4 . . . . . A 67 THR CB . 19727 1 718 . 1 1 67 67 THR CG2 C 13 22.490 0.4 . . . . . A 67 THR CG2 . 19727 1 719 . 1 1 67 67 THR N N 15 129.168 0.4 . . . . . A 67 THR N . 19727 1 720 . 1 1 68 68 PHE H H 1 9.687 0.025 . . . . . A 68 PHE H . 19727 1 721 . 1 1 68 68 PHE HA H 1 5.120 0.025 . . . . . A 68 PHE HA . 19727 1 722 . 1 1 68 68 PHE HB2 H 1 3.540 0.025 . . . . . A 68 PHE HB2 . 19727 1 723 . 1 1 68 68 PHE HB3 H 1 3.430 0.025 . . . . . A 68 PHE HB3 . 19727 1 724 . 1 1 68 68 PHE HD1 H 1 7.570 0.025 . . . . . A 68 PHE HD1 . 19727 1 725 . 1 1 68 68 PHE HD2 H 1 7.840 0.025 . . . . . A 68 PHE HD2 . 19727 1 726 . 1 1 68 68 PHE HE1 H 1 7.020 0.025 . . . . . A 68 PHE HE1 . 19727 1 727 . 1 1 68 68 PHE HE2 H 1 7.280 0.025 . . . . . A 68 PHE HE2 . 19727 1 728 . 1 1 68 68 PHE CA C 13 56.240 0.4 . . . . . A 68 PHE CA . 19727 1 729 . 1 1 68 68 PHE CB C 13 41.980 0.4 . . . . . A 68 PHE CB . 19727 1 730 . 1 1 68 68 PHE CD1 C 13 133.750 0.4 . . . . . A 68 PHE CD1 . 19727 1 731 . 1 1 68 68 PHE CD2 C 13 133.750 0.4 . . . . . A 68 PHE CD2 . 19727 1 732 . 1 1 68 68 PHE CE1 C 13 130.520 0.4 . . . . . A 68 PHE CE1 . 19727 1 733 . 1 1 68 68 PHE CE2 C 13 130.520 0.4 . . . . . A 68 PHE CE2 . 19727 1 734 . 1 1 68 68 PHE N N 15 126.387 0.4 . . . . . A 68 PHE N . 19727 1 735 . 1 1 69 69 ASN H H 1 8.370 0.025 . . . . . A 69 ASN H . 19727 1 736 . 1 1 69 69 ASN HA H 1 5.340 0.025 . . . . . A 69 ASN HA . 19727 1 737 . 1 1 69 69 ASN HB2 H 1 2.280 0.025 . . . . . A 69 ASN HB2 . 19727 1 738 . 1 1 69 69 ASN HB3 H 1 2.280 0.025 . . . . . A 69 ASN HB3 . 19727 1 739 . 1 1 69 69 ASN CA C 13 51.630 0.4 . . . . . A 69 ASN CA . 19727 1 740 . 1 1 69 69 ASN CB C 13 40.640 0.4 . . . . . A 69 ASN CB . 19727 1 741 . 1 1 69 69 ASN N N 15 116.298 0.4 . . . . . A 69 ASN N . 19727 1 742 . 1 1 70 70 TYR H H 1 8.655 0.025 . . . . . A 70 TYR H . 19727 1 743 . 1 1 70 70 TYR N N 15 120.913 0.4 . . . . . A 70 TYR N . 19727 1 744 . 1 1 73 73 ALA HA H 1 3.760 0.025 . . . . . A 73 ALA HA . 19727 1 745 . 1 1 73 73 ALA HB1 H 1 1.130 0.025 . . . . . A 73 ALA HB1 . 19727 1 746 . 1 1 73 73 ALA HB2 H 1 1.130 0.025 . . . . . A 73 ALA HB2 . 19727 1 747 . 1 1 73 73 ALA HB3 H 1 1.130 0.025 . . . . . A 73 ALA HB3 . 19727 1 748 . 1 1 73 73 ALA CA C 13 53.600 0.4 . . . . . A 73 ALA CA . 19727 1 749 . 1 1 73 73 ALA CB C 13 17.960 0.4 . . . . . A 73 ALA CB . 19727 1 750 . 1 1 74 74 ASP H H 1 8.575 0.025 . . . . . A 74 ASP H . 19727 1 751 . 1 1 74 74 ASP CA C 13 52.960 0.4 . . . . . A 74 ASP CA . 19727 1 752 . 1 1 74 74 ASP CB C 13 39.210 0.4 . . . . . A 74 ASP CB . 19727 1 753 . 1 1 74 74 ASP N N 15 113.641 0.4 . . . . . A 74 ASP N . 19727 1 754 . 1 1 75 75 GLY H H 1 7.745 0.025 . . . . . A 75 GLY H . 19727 1 755 . 1 1 75 75 GLY HA2 H 1 3.440 0.025 . . . . . A 75 GLY HA2 . 19727 1 756 . 1 1 75 75 GLY HA3 H 1 4.290 0.025 . . . . . A 75 GLY HA3 . 19727 1 757 . 1 1 75 75 GLY CA C 13 44.800 0.4 . . . . . A 75 GLY CA . 19727 1 758 . 1 1 75 75 GLY N N 15 107.874 0.4 . . . . . A 75 GLY N . 19727 1 759 . 1 1 76 76 THR H H 1 7.724 0.025 . . . . . A 76 THR H . 19727 1 760 . 1 1 76 76 THR HB H 1 3.700 0.025 . . . . . A 76 THR HB . 19727 1 761 . 1 1 76 76 THR HG21 H 1 0.920 0.025 . . . . . A 76 THR HG21 . 19727 1 762 . 1 1 76 76 THR HG22 H 1 0.920 0.025 . . . . . A 76 THR HG22 . 19727 1 763 . 1 1 76 76 THR HG23 H 1 0.920 0.025 . . . . . A 76 THR HG23 . 19727 1 764 . 1 1 76 76 THR CA C 13 64.980 0.4 . . . . . A 76 THR CA . 19727 1 765 . 1 1 76 76 THR CB C 13 68.240 0.4 . . . . . A 76 THR CB . 19727 1 766 . 1 1 76 76 THR CG2 C 13 20.840 0.4 . . . . . A 76 THR CG2 . 19727 1 767 . 1 1 76 76 THR N N 15 119.192 0.4 . . . . . A 76 THR N . 19727 1 768 . 1 1 77 77 GLU H H 1 8.468 0.025 . . . . . A 77 GLU H . 19727 1 769 . 1 1 77 77 GLU CA C 13 56.450 0.4 . . . . . A 77 GLU CA . 19727 1 770 . 1 1 77 77 GLU CB C 13 31.500 0.4 . . . . . A 77 GLU CB . 19727 1 771 . 1 1 77 77 GLU CG C 13 37.030 0.4 . . . . . A 77 GLU CG . 19727 1 772 . 1 1 77 77 GLU N N 15 128.678 0.4 . . . . . A 77 GLU N . 19727 1 773 . 1 1 78 78 LEU H H 1 8.875 0.025 . . . . . A 78 LEU H . 19727 1 774 . 1 1 78 78 LEU HA H 1 5.130 0.025 . . . . . A 78 LEU HA . 19727 1 775 . 1 1 78 78 LEU HB2 H 1 1.000 0.025 . . . . . A 78 LEU HB2 . 19727 1 776 . 1 1 78 78 LEU HB3 H 1 1.000 0.025 . . . . . A 78 LEU HB3 . 19727 1 777 . 1 1 78 78 LEU HG H 1 1.330 0.025 . . . . . A 78 LEU HG . 19727 1 778 . 1 1 78 78 LEU HD11 H 1 0.230 0.025 . . . . . A 78 LEU HD11 . 19727 1 779 . 1 1 78 78 LEU HD12 H 1 0.230 0.025 . . . . . A 78 LEU HD12 . 19727 1 780 . 1 1 78 78 LEU HD13 H 1 0.230 0.025 . . . . . A 78 LEU HD13 . 19727 1 781 . 1 1 78 78 LEU HD21 H 1 0.500 0.025 . . . . . A 78 LEU HD21 . 19727 1 782 . 1 1 78 78 LEU HD22 H 1 0.500 0.025 . . . . . A 78 LEU HD22 . 19727 1 783 . 1 1 78 78 LEU HD23 H 1 0.500 0.025 . . . . . A 78 LEU HD23 . 19727 1 784 . 1 1 78 78 LEU CA C 13 53.230 0.4 . . . . . A 78 LEU CA . 19727 1 785 . 1 1 78 78 LEU CB C 13 45.400 0.4 . . . . . A 78 LEU CB . 19727 1 786 . 1 1 78 78 LEU CG C 13 27.750 0.4 . . . . . A 78 LEU CG . 19727 1 787 . 1 1 78 78 LEU CD1 C 13 25.820 0.4 . . . . . A 78 LEU CD1 . 19727 1 788 . 1 1 78 78 LEU CD2 C 13 25.150 0.4 . . . . . A 78 LEU CD2 . 19727 1 789 . 1 1 78 78 LEU N N 15 124.431 0.4 . . . . . A 78 LEU N . 19727 1 790 . 1 1 79 79 ARG HA H 1 5.390 0.025 . . . . . A 79 ARG HA . 19727 1 791 . 1 1 79 79 ARG HB2 H 1 1.510 0.025 . . . . . A 79 ARG HB2 . 19727 1 792 . 1 1 79 79 ARG HB3 H 1 1.510 0.025 . . . . . A 79 ARG HB3 . 19727 1 793 . 1 1 79 79 ARG HG2 H 1 1.220 0.025 . . . . . A 79 ARG HG2 . 19727 1 794 . 1 1 79 79 ARG HG3 H 1 1.220 0.025 . . . . . A 79 ARG HG3 . 19727 1 795 . 1 1 79 79 ARG HD2 H 1 3.140 0.025 . . . . . A 79 ARG HD2 . 19727 1 796 . 1 1 79 79 ARG HD3 H 1 3.050 0.025 . . . . . A 79 ARG HD3 . 19727 1 797 . 1 1 79 79 ARG CA C 13 54.560 0.4 . . . . . A 79 ARG CA . 19727 1 798 . 1 1 79 79 ARG CB C 13 33.860 0.4 . . . . . A 79 ARG CB . 19727 1 799 . 1 1 79 79 ARG CG C 13 27.850 0.4 . . . . . A 79 ARG CG . 19727 1 800 . 1 1 79 79 ARG CD C 13 43.740 0.4 . . . . . A 79 ARG CD . 19727 1 801 . 1 1 80 80 GLY H H 1 9.026 0.025 . . . . . A 80 GLY H . 19727 1 802 . 1 1 80 80 GLY HA2 H 1 3.920 0.025 . . . . . A 80 GLY HA2 . 19727 1 803 . 1 1 80 80 GLY HA3 H 1 4.380 0.025 . . . . . A 80 GLY HA3 . 19727 1 804 . 1 1 80 80 GLY CA C 13 46.730 0.4 . . . . . A 80 GLY CA . 19727 1 805 . 1 1 80 80 GLY N N 15 115.450 0.4 . . . . . A 80 GLY N . 19727 1 806 . 1 1 81 81 THR H H 1 6.937 0.025 . . . . . A 81 THR H . 19727 1 807 . 1 1 81 81 THR HA H 1 4.680 0.025 . . . . . A 81 THR HA . 19727 1 808 . 1 1 81 81 THR HB H 1 3.760 0.025 . . . . . A 81 THR HB . 19727 1 809 . 1 1 81 81 THR HG21 H 1 0.930 0.025 . . . . . A 81 THR HG21 . 19727 1 810 . 1 1 81 81 THR HG22 H 1 0.930 0.025 . . . . . A 81 THR HG22 . 19727 1 811 . 1 1 81 81 THR HG23 H 1 0.930 0.025 . . . . . A 81 THR HG23 . 19727 1 812 . 1 1 81 81 THR CA C 13 59.010 0.4 . . . . . A 81 THR CA . 19727 1 813 . 1 1 81 81 THR CB C 13 73.140 0.4 . . . . . A 81 THR CB . 19727 1 814 . 1 1 81 81 THR CG2 C 13 21.680 0.4 . . . . . A 81 THR CG2 . 19727 1 815 . 1 1 81 81 THR N N 15 106.379 0.4 . . . . . A 81 THR N . 19727 1 816 . 1 1 82 82 TRP H H 1 9.126 0.025 . . . . . A 82 TRP H . 19727 1 817 . 1 1 82 82 TRP HA H 1 5.350 0.025 . . . . . A 82 TRP HA . 19727 1 818 . 1 1 82 82 TRP HE3 H 1 7.140 0.025 . . . . . A 82 TRP HE3 . 19727 1 819 . 1 1 82 82 TRP HZ2 H 1 6.750 0.025 . . . . . A 82 TRP HZ2 . 19727 1 820 . 1 1 82 82 TRP HZ3 H 1 6.640 0.025 . . . . . A 82 TRP HZ3 . 19727 1 821 . 1 1 82 82 TRP HH2 H 1 6.460 0.025 . . . . . A 82 TRP HH2 . 19727 1 822 . 1 1 82 82 TRP CA C 13 56.400 0.4 . . . . . A 82 TRP CA . 19727 1 823 . 1 1 82 82 TRP CB C 13 33.630 0.4 . . . . . A 82 TRP CB . 19727 1 824 . 1 1 82 82 TRP CE3 C 13 120.890 0.4 . . . . . A 82 TRP CE3 . 19727 1 825 . 1 1 82 82 TRP CZ2 C 13 113.600 0.4 . . . . . A 82 TRP CZ2 . 19727 1 826 . 1 1 82 82 TRP CZ3 C 13 120.830 0.4 . . . . . A 82 TRP CZ3 . 19727 1 827 . 1 1 82 82 TRP CH2 C 13 122.230 0.4 . . . . . A 82 TRP CH2 . 19727 1 828 . 1 1 82 82 TRP N N 15 120.025 0.4 . . . . . A 82 TRP N . 19727 1 829 . 1 1 83 83 SER H H 1 9.045 0.025 . . . . . A 83 SER H . 19727 1 830 . 1 1 83 83 SER HA H 1 5.490 0.025 . . . . . A 83 SER HA . 19727 1 831 . 1 1 83 83 SER HB2 H 1 3.910 0.025 . . . . . A 83 SER HB2 . 19727 1 832 . 1 1 83 83 SER HB3 H 1 3.860 0.025 . . . . . A 83 SER HB3 . 19727 1 833 . 1 1 83 83 SER CA C 13 57.080 0.4 . . . . . A 83 SER CA . 19727 1 834 . 1 1 83 83 SER CB C 13 65.680 0.4 . . . . . A 83 SER CB . 19727 1 835 . 1 1 83 83 SER N N 15 115.180 0.4 . . . . . A 83 SER N . 19727 1 836 . 1 1 84 84 LEU H H 1 8.889 0.025 . . . . . A 84 LEU H . 19727 1 837 . 1 1 84 84 LEU HA H 1 5.200 0.025 . . . . . A 84 LEU HA . 19727 1 838 . 1 1 84 84 LEU HB2 H 1 1.870 0.025 . . . . . A 84 LEU HB2 . 19727 1 839 . 1 1 84 84 LEU HB3 H 1 1.370 0.025 . . . . . A 84 LEU HB3 . 19727 1 840 . 1 1 84 84 LEU HG H 1 1.520 0.025 . . . . . A 84 LEU HG . 19727 1 841 . 1 1 84 84 LEU HD11 H 1 0.960 0.025 . . . . . A 84 LEU HD11 . 19727 1 842 . 1 1 84 84 LEU HD12 H 1 0.960 0.025 . . . . . A 84 LEU HD12 . 19727 1 843 . 1 1 84 84 LEU HD13 H 1 0.960 0.025 . . . . . A 84 LEU HD13 . 19727 1 844 . 1 1 84 84 LEU HD21 H 1 0.880 0.025 . . . . . A 84 LEU HD21 . 19727 1 845 . 1 1 84 84 LEU HD22 H 1 0.880 0.025 . . . . . A 84 LEU HD22 . 19727 1 846 . 1 1 84 84 LEU HD23 H 1 0.880 0.025 . . . . . A 84 LEU HD23 . 19727 1 847 . 1 1 84 84 LEU CA C 13 54.600 0.4 . . . . . A 84 LEU CA . 19727 1 848 . 1 1 84 84 LEU CB C 13 45.130 0.4 . . . . . A 84 LEU CB . 19727 1 849 . 1 1 84 84 LEU CG C 13 27.210 0.4 . . . . . A 84 LEU CG . 19727 1 850 . 1 1 84 84 LEU CD1 C 13 26.070 0.4 . . . . . A 84 LEU CD1 . 19727 1 851 . 1 1 84 84 LEU CD2 C 13 24.340 0.4 . . . . . A 84 LEU CD2 . 19727 1 852 . 1 1 84 84 LEU N N 15 125.420 0.4 . . . . . A 84 LEU N . 19727 1 853 . 1 1 85 85 GLU H H 1 8.964 0.025 . . . . . A 85 GLU H . 19727 1 854 . 1 1 85 85 GLU HA H 1 4.610 0.025 . . . . . A 85 GLU HA . 19727 1 855 . 1 1 85 85 GLU HB2 H 1 1.970 0.025 . . . . . A 85 GLU HB2 . 19727 1 856 . 1 1 85 85 GLU HB3 H 1 1.840 0.025 . . . . . A 85 GLU HB3 . 19727 1 857 . 1 1 85 85 GLU HG2 H 1 2.140 0.025 . . . . . A 85 GLU HG2 . 19727 1 858 . 1 1 85 85 GLU HG3 H 1 2.140 0.025 . . . . . A 85 GLU HG3 . 19727 1 859 . 1 1 85 85 GLU CA C 13 55.310 0.4 . . . . . A 85 GLU CA . 19727 1 860 . 1 1 85 85 GLU CB C 13 31.470 0.4 . . . . . A 85 GLU CB . 19727 1 861 . 1 1 85 85 GLU CG C 13 35.970 0.4 . . . . . A 85 GLU CG . 19727 1 862 . 1 1 85 85 GLU N N 15 127.397 0.4 . . . . . A 85 GLU N . 19727 1 863 . 1 1 86 86 GLY H H 1 9.039 0.025 . . . . . A 86 GLY H . 19727 1 864 . 1 1 86 86 GLY HA2 H 1 3.680 0.025 . . . . . A 86 GLY HA2 . 19727 1 865 . 1 1 86 86 GLY HA3 H 1 3.990 0.025 . . . . . A 86 GLY HA3 . 19727 1 866 . 1 1 86 86 GLY CA C 13 47.580 0.4 . . . . . A 86 GLY CA . 19727 1 867 . 1 1 86 86 GLY N N 15 117.395 0.4 . . . . . A 86 GLY N . 19727 1 868 . 1 1 87 87 ASN H H 1 8.765 0.025 . . . . . A 87 ASN H . 19727 1 869 . 1 1 87 87 ASN HA H 1 4.820 0.025 . . . . . A 87 ASN HA . 19727 1 870 . 1 1 87 87 ASN HB2 H 1 2.980 0.025 . . . . . A 87 ASN HB2 . 19727 1 871 . 1 1 87 87 ASN HB3 H 1 2.880 0.025 . . . . . A 87 ASN HB3 . 19727 1 872 . 1 1 87 87 ASN CA C 13 53.170 0.4 . . . . . A 87 ASN CA . 19727 1 873 . 1 1 87 87 ASN CB C 13 38.800 0.4 . . . . . A 87 ASN CB . 19727 1 874 . 1 1 87 87 ASN N N 15 122.457 0.4 . . . . . A 87 ASN N . 19727 1 875 . 1 1 88 88 LYS H H 1 7.986 0.025 . . . . . A 88 LYS H . 19727 1 876 . 1 1 88 88 LYS HA H 1 4.960 0.025 . . . . . A 88 LYS HA . 19727 1 877 . 1 1 88 88 LYS HB2 H 1 1.930 0.025 . . . . . A 88 LYS HB2 . 19727 1 878 . 1 1 88 88 LYS HB3 H 1 1.930 0.025 . . . . . A 88 LYS HB3 . 19727 1 879 . 1 1 88 88 LYS HG2 H 1 1.630 0.025 . . . . . A 88 LYS HG2 . 19727 1 880 . 1 1 88 88 LYS HG3 H 1 1.630 0.025 . . . . . A 88 LYS HG3 . 19727 1 881 . 1 1 88 88 LYS HD2 H 1 1.950 0.025 . . . . . A 88 LYS HD2 . 19727 1 882 . 1 1 88 88 LYS HD3 H 1 1.950 0.025 . . . . . A 88 LYS HD3 . 19727 1 883 . 1 1 88 88 LYS HE2 H 1 2.960 0.025 . . . . . A 88 LYS HE2 . 19727 1 884 . 1 1 88 88 LYS HE3 H 1 2.960 0.025 . . . . . A 88 LYS HE3 . 19727 1 885 . 1 1 88 88 LYS CA C 13 56.000 0.4 . . . . . A 88 LYS CA . 19727 1 886 . 1 1 88 88 LYS CB C 13 35.580 0.4 . . . . . A 88 LYS CB . 19727 1 887 . 1 1 88 88 LYS CG C 13 24.770 0.4 . . . . . A 88 LYS CG . 19727 1 888 . 1 1 88 88 LYS CD C 13 29.810 0.4 . . . . . A 88 LYS CD . 19727 1 889 . 1 1 88 88 LYS CE C 13 41.910 0.4 . . . . . A 88 LYS CE . 19727 1 890 . 1 1 88 88 LYS N N 15 117.971 0.4 . . . . . A 88 LYS N . 19727 1 891 . 1 1 89 89 LEU H H 1 8.622 0.025 . . . . . A 89 LEU H . 19727 1 892 . 1 1 89 89 LEU HA H 1 5.010 0.025 . . . . . A 89 LEU HA . 19727 1 893 . 1 1 89 89 LEU HB2 H 1 1.110 0.025 . . . . . A 89 LEU HB2 . 19727 1 894 . 1 1 89 89 LEU HB3 H 1 0.950 0.025 . . . . . A 89 LEU HB3 . 19727 1 895 . 1 1 89 89 LEU HG H 1 0.950 0.025 . . . . . A 89 LEU HG . 19727 1 896 . 1 1 89 89 LEU HD11 H 1 -0.512 0.025 . . . . . A 89 LEU HD11 . 19727 1 897 . 1 1 89 89 LEU HD12 H 1 -0.512 0.025 . . . . . A 89 LEU HD12 . 19727 1 898 . 1 1 89 89 LEU HD13 H 1 -0.512 0.025 . . . . . A 89 LEU HD13 . 19727 1 899 . 1 1 89 89 LEU HD21 H 1 -0.129 0.025 . . . . . A 89 LEU HD21 . 19727 1 900 . 1 1 89 89 LEU HD22 H 1 -0.129 0.025 . . . . . A 89 LEU HD22 . 19727 1 901 . 1 1 89 89 LEU HD23 H 1 -0.129 0.025 . . . . . A 89 LEU HD23 . 19727 1 902 . 1 1 89 89 LEU CA C 13 53.450 0.4 . . . . . A 89 LEU CA . 19727 1 903 . 1 1 89 89 LEU CB C 13 43.856 0.4 . . . . . A 89 LEU CB . 19727 1 904 . 1 1 89 89 LEU CG C 13 26.970 0.4 . . . . . A 89 LEU CG . 19727 1 905 . 1 1 89 89 LEU CD1 C 13 23.731 0.4 . . . . . A 89 LEU CD1 . 19727 1 906 . 1 1 89 89 LEU CD2 C 13 23.931 0.4 . . . . . A 89 LEU CD2 . 19727 1 907 . 1 1 89 89 LEU N N 15 122.876 0.4 . . . . . A 89 LEU N . 19727 1 908 . 1 1 90 90 ILE H H 1 9.589 0.025 . . . . . A 90 ILE H . 19727 1 909 . 1 1 90 90 ILE HA H 1 4.600 0.025 . . . . . A 90 ILE HA . 19727 1 910 . 1 1 90 90 ILE HB H 1 1.960 0.025 . . . . . A 90 ILE HB . 19727 1 911 . 1 1 90 90 ILE HG12 H 1 1.460 0.025 . . . . . A 90 ILE HG12 . 19727 1 912 . 1 1 90 90 ILE HG13 H 1 1.340 0.025 . . . . . A 90 ILE HG13 . 19727 1 913 . 1 1 90 90 ILE HG21 H 1 0.820 0.025 . . . . . A 90 ILE HG21 . 19727 1 914 . 1 1 90 90 ILE HG22 H 1 0.820 0.025 . . . . . A 90 ILE HG22 . 19727 1 915 . 1 1 90 90 ILE HG23 H 1 0.820 0.025 . . . . . A 90 ILE HG23 . 19727 1 916 . 1 1 90 90 ILE HD11 H 1 0.820 0.025 . . . . . A 90 ILE HD11 . 19727 1 917 . 1 1 90 90 ILE HD12 H 1 0.820 0.025 . . . . . A 90 ILE HD12 . 19727 1 918 . 1 1 90 90 ILE HD13 H 1 0.820 0.025 . . . . . A 90 ILE HD13 . 19727 1 919 . 1 1 90 90 ILE CA C 13 60.250 0.4 . . . . . A 90 ILE CA . 19727 1 920 . 1 1 90 90 ILE CB C 13 38.760 0.4 . . . . . A 90 ILE CB . 19727 1 921 . 1 1 90 90 ILE CG1 C 13 27.290 0.4 . . . . . A 90 ILE CG1 . 19727 1 922 . 1 1 90 90 ILE CG2 C 13 17.650 0.4 . . . . . A 90 ILE CG2 . 19727 1 923 . 1 1 90 90 ILE CD1 C 13 12.580 0.4 . . . . . A 90 ILE CD1 . 19727 1 924 . 1 1 90 90 ILE N N 15 124.780 0.4 . . . . . A 90 ILE N . 19727 1 925 . 1 1 91 91 GLY H H 1 9.620 0.025 . . . . . A 91 GLY H . 19727 1 926 . 1 1 91 91 GLY HA2 H 1 2.090 0.025 . . . . . A 91 GLY HA2 . 19727 1 927 . 1 1 91 91 GLY HA3 H 1 4.460 0.025 . . . . . A 91 GLY HA3 . 19727 1 928 . 1 1 91 91 GLY CA C 13 44.680 0.4 . . . . . A 91 GLY CA . 19727 1 929 . 1 1 91 91 GLY N N 15 121.700 0.4 . . . . . A 91 GLY N . 19727 1 930 . 1 1 92 92 LYS H H 1 7.730 0.025 . . . . . A 92 LYS H . 19727 1 931 . 1 1 92 92 LYS HA H 1 4.710 0.025 . . . . . A 92 LYS HA . 19727 1 932 . 1 1 92 92 LYS HB2 H 1 1.520 0.025 . . . . . A 92 LYS HB2 . 19727 1 933 . 1 1 92 92 LYS HB3 H 1 1.400 0.025 . . . . . A 92 LYS HB3 . 19727 1 934 . 1 1 92 92 LYS HG2 H 1 1.180 0.025 . . . . . A 92 LYS HG2 . 19727 1 935 . 1 1 92 92 LYS HG3 H 1 1.180 0.025 . . . . . A 92 LYS HG3 . 19727 1 936 . 1 1 92 92 LYS HD2 H 1 1.530 0.025 . . . . . A 92 LYS HD2 . 19727 1 937 . 1 1 92 92 LYS HD3 H 1 1.530 0.025 . . . . . A 92 LYS HD3 . 19727 1 938 . 1 1 92 92 LYS HE2 H 1 2.830 0.025 . . . . . A 92 LYS HE2 . 19727 1 939 . 1 1 92 92 LYS HE3 H 1 2.830 0.025 . . . . . A 92 LYS HE3 . 19727 1 940 . 1 1 92 92 LYS CA C 13 55.450 0.4 . . . . . A 92 LYS CA . 19727 1 941 . 1 1 92 92 LYS CB C 13 33.530 0.4 . . . . . A 92 LYS CB . 19727 1 942 . 1 1 92 92 LYS CG C 13 24.310 0.4 . . . . . A 92 LYS CG . 19727 1 943 . 1 1 92 92 LYS CD C 13 29.190 0.4 . . . . . A 92 LYS CD . 19727 1 944 . 1 1 92 92 LYS CE C 13 42.060 0.4 . . . . . A 92 LYS CE . 19727 1 945 . 1 1 92 92 LYS N N 15 127.600 0.4 . . . . . A 92 LYS N . 19727 1 946 . 1 1 93 93 PHE H H 1 8.443 0.025 . . . . . A 93 PHE H . 19727 1 947 . 1 1 93 93 PHE HA H 1 5.200 0.025 . . . . . A 93 PHE HA . 19727 1 948 . 1 1 93 93 PHE HB2 H 1 2.910 0.025 . . . . . A 93 PHE HB2 . 19727 1 949 . 1 1 93 93 PHE HB3 H 1 2.660 0.025 . . . . . A 93 PHE HB3 . 19727 1 950 . 1 1 93 93 PHE HD1 H 1 6.310 0.025 . . . . . A 93 PHE HD1 . 19727 1 951 . 1 1 93 93 PHE HD2 H 1 6.570 0.025 . . . . . A 93 PHE HD2 . 19727 1 952 . 1 1 93 93 PHE HE1 H 1 5.740 0.025 . . . . . A 93 PHE HE1 . 19727 1 953 . 1 1 93 93 PHE HE2 H 1 6.000 0.025 . . . . . A 93 PHE HE2 . 19727 1 954 . 1 1 93 93 PHE CA C 13 55.960 0.4 . . . . . A 93 PHE CA . 19727 1 955 . 1 1 93 93 PHE CB C 13 44.350 0.4 . . . . . A 93 PHE CB . 19727 1 956 . 1 1 93 93 PHE CD1 C 13 130.660 0.4 . . . . . A 93 PHE CD1 . 19727 1 957 . 1 1 93 93 PHE CD2 C 13 130.660 0.4 . . . . . A 93 PHE CD2 . 19727 1 958 . 1 1 93 93 PHE CE1 C 13 130.570 0.4 . . . . . A 93 PHE CE1 . 19727 1 959 . 1 1 93 93 PHE CE2 C 13 130.570 0.4 . . . . . A 93 PHE CE2 . 19727 1 960 . 1 1 93 93 PHE N N 15 122.003 0.4 . . . . . A 93 PHE N . 19727 1 961 . 1 1 94 94 LYS H H 1 8.803 0.025 . . . . . A 94 LYS H . 19727 1 962 . 1 1 94 94 LYS HA H 1 5.050 0.025 . . . . . A 94 LYS HA . 19727 1 963 . 1 1 94 94 LYS HB2 H 1 1.570 0.025 . . . . . A 94 LYS HB2 . 19727 1 964 . 1 1 94 94 LYS HB3 H 1 1.570 0.025 . . . . . A 94 LYS HB3 . 19727 1 965 . 1 1 94 94 LYS HG2 H 1 1.340 0.025 . . . . . A 94 LYS HG2 . 19727 1 966 . 1 1 94 94 LYS HG3 H 1 1.280 0.025 . . . . . A 94 LYS HG3 . 19727 1 967 . 1 1 94 94 LYS HD2 H 1 1.630 0.025 . . . . . A 94 LYS HD2 . 19727 1 968 . 1 1 94 94 LYS HD3 H 1 1.630 0.025 . . . . . A 94 LYS HD3 . 19727 1 969 . 1 1 94 94 LYS HE2 H 1 2.950 0.025 . . . . . A 94 LYS HE2 . 19727 1 970 . 1 1 94 94 LYS HE3 H 1 2.950 0.025 . . . . . A 94 LYS HE3 . 19727 1 971 . 1 1 94 94 LYS CA C 13 55.150 0.4 . . . . . A 94 LYS CA . 19727 1 972 . 1 1 94 94 LYS CB C 13 36.180 0.4 . . . . . A 94 LYS CB . 19727 1 973 . 1 1 94 94 LYS CG C 13 24.980 0.4 . . . . . A 94 LYS CG . 19727 1 974 . 1 1 94 94 LYS CD C 13 30.060 0.4 . . . . . A 94 LYS CD . 19727 1 975 . 1 1 94 94 LYS CE C 13 42.310 0.4 . . . . . A 94 LYS CE . 19727 1 976 . 1 1 94 94 LYS N N 15 119.319 0.4 . . . . . A 94 LYS N . 19727 1 977 . 1 1 95 95 ARG H H 1 8.738 0.025 . . . . . A 95 ARG H . 19727 1 978 . 1 1 95 95 ARG HA H 1 4.760 0.025 . . . . . A 95 ARG HA . 19727 1 979 . 1 1 95 95 ARG HB2 H 1 2.080 0.025 . . . . . A 95 ARG HB2 . 19727 1 980 . 1 1 95 95 ARG HB3 H 1 2.080 0.025 . . . . . A 95 ARG HB3 . 19727 1 981 . 1 1 95 95 ARG HG2 H 1 1.310 0.025 . . . . . A 95 ARG HG2 . 19727 1 982 . 1 1 95 95 ARG HG3 H 1 1.770 0.025 . . . . . A 95 ARG HG3 . 19727 1 983 . 1 1 95 95 ARG HD2 H 1 3.620 0.025 . . . . . A 95 ARG HD2 . 19727 1 984 . 1 1 95 95 ARG HD3 H 1 3.620 0.025 . . . . . A 95 ARG HD3 . 19727 1 985 . 1 1 95 95 ARG CA C 13 56.030 0.4 . . . . . A 95 ARG CA . 19727 1 986 . 1 1 95 95 ARG CB C 13 31.720 0.4 . . . . . A 95 ARG CB . 19727 1 987 . 1 1 95 95 ARG CG C 13 28.430 0.4 . . . . . A 95 ARG CG . 19727 1 988 . 1 1 95 95 ARG CD C 13 44.530 0.4 . . . . . A 95 ARG CD . 19727 1 989 . 1 1 95 95 ARG N N 15 122.142 0.4 . . . . . A 95 ARG N . 19727 1 990 . 1 1 96 96 THR H H 1 8.520 0.025 . . . . . A 96 THR H . 19727 1 991 . 1 1 96 96 THR HA H 1 4.060 0.025 . . . . . A 96 THR HA . 19727 1 992 . 1 1 96 96 THR HB H 1 4.300 0.025 . . . . . A 96 THR HB . 19727 1 993 . 1 1 96 96 THR HG21 H 1 1.110 0.025 . . . . . A 96 THR HG21 . 19727 1 994 . 1 1 96 96 THR HG22 H 1 1.110 0.025 . . . . . A 96 THR HG22 . 19727 1 995 . 1 1 96 96 THR HG23 H 1 1.110 0.025 . . . . . A 96 THR HG23 . 19727 1 996 . 1 1 96 96 THR CA C 13 64.140 0.4 . . . . . A 96 THR CA . 19727 1 997 . 1 1 96 96 THR CB C 13 68.570 0.4 . . . . . A 96 THR CB . 19727 1 998 . 1 1 96 96 THR CG2 C 13 22.570 0.4 . . . . . A 96 THR CG2 . 19727 1 999 . 1 1 96 96 THR N N 15 117.210 0.4 . . . . . A 96 THR N . 19727 1 1000 . 1 1 97 97 ASP H H 1 8.932 0.025 . . . . . A 97 ASP H . 19727 1 1001 . 1 1 97 97 ASP HA H 1 4.330 0.025 . . . . . A 97 ASP HA . 19727 1 1002 . 1 1 97 97 ASP HB2 H 1 2.880 0.025 . . . . . A 97 ASP HB2 . 19727 1 1003 . 1 1 97 97 ASP HB3 H 1 2.720 0.025 . . . . . A 97 ASP HB3 . 19727 1 1004 . 1 1 97 97 ASP CA C 13 56.200 0.4 . . . . . A 97 ASP CA . 19727 1 1005 . 1 1 97 97 ASP CB C 13 38.860 0.4 . . . . . A 97 ASP CB . 19727 1 1006 . 1 1 97 97 ASP N N 15 120.647 0.4 . . . . . A 97 ASP N . 19727 1 1007 . 1 1 98 98 ASN H H 1 8.614 0.025 . . . . . A 98 ASN H . 19727 1 1008 . 1 1 98 98 ASN HA H 1 4.750 0.025 . . . . . A 98 ASN HA . 19727 1 1009 . 1 1 98 98 ASN HB2 H 1 3.130 0.025 . . . . . A 98 ASN HB2 . 19727 1 1010 . 1 1 98 98 ASN HB3 H 1 2.620 0.025 . . . . . A 98 ASN HB3 . 19727 1 1011 . 1 1 98 98 ASN CA C 13 51.640 0.4 . . . . . A 98 ASN CA . 19727 1 1012 . 1 1 98 98 ASN CB C 13 39.340 0.4 . . . . . A 98 ASN CB . 19727 1 1013 . 1 1 98 98 ASN N N 15 116.362 0.4 . . . . . A 98 ASN N . 19727 1 1014 . 1 1 99 99 GLY H H 1 7.811 0.025 . . . . . A 99 GLY H . 19727 1 1015 . 1 1 99 99 GLY HA2 H 1 3.870 0.025 . . . . . A 99 GLY HA2 . 19727 1 1016 . 1 1 99 99 GLY HA3 H 1 4.120 0.025 . . . . . A 99 GLY HA3 . 19727 1 1017 . 1 1 99 99 GLY CA C 13 46.300 0.4 . . . . . A 99 GLY CA . 19727 1 1018 . 1 1 99 99 GLY N N 15 107.794 0.4 . . . . . A 99 GLY N . 19727 1 1019 . 1 1 100 100 ASN H H 1 8.416 0.025 . . . . . A 100 ASN H . 19727 1 1020 . 1 1 100 100 ASN HA H 1 4.690 0.025 . . . . . A 100 ASN HA . 19727 1 1021 . 1 1 100 100 ASN HB2 H 1 3.030 0.025 . . . . . A 100 ASN HB2 . 19727 1 1022 . 1 1 100 100 ASN HB3 H 1 2.690 0.025 . . . . . A 100 ASN HB3 . 19727 1 1023 . 1 1 100 100 ASN CA C 13 53.210 0.4 . . . . . A 100 ASN CA . 19727 1 1024 . 1 1 100 100 ASN CB C 13 38.970 0.4 . . . . . A 100 ASN CB . 19727 1 1025 . 1 1 100 100 ASN N N 15 118.972 0.4 . . . . . A 100 ASN N . 19727 1 1026 . 1 1 101 101 GLU H H 1 8.730 0.025 . . . . . A 101 GLU H . 19727 1 1027 . 1 1 101 101 GLU HA H 1 4.790 0.025 . . . . . A 101 GLU HA . 19727 1 1028 . 1 1 101 101 GLU HB2 H 1 2.030 0.025 . . . . . A 101 GLU HB2 . 19727 1 1029 . 1 1 101 101 GLU HB3 H 1 2.030 0.025 . . . . . A 101 GLU HB3 . 19727 1 1030 . 1 1 101 101 GLU HG2 H 1 2.420 0.025 . . . . . A 101 GLU HG2 . 19727 1 1031 . 1 1 101 101 GLU HG3 H 1 2.240 0.025 . . . . . A 101 GLU HG3 . 19727 1 1032 . 1 1 101 101 GLU CA C 13 57.020 0.4 . . . . . A 101 GLU CA . 19727 1 1033 . 1 1 101 101 GLU CB C 13 31.970 0.4 . . . . . A 101 GLU CB . 19727 1 1034 . 1 1 101 101 GLU CG C 13 37.330 0.4 . . . . . A 101 GLU CG . 19727 1 1035 . 1 1 101 101 GLU N N 15 119.642 0.4 . . . . . A 101 GLU N . 19727 1 1036 . 1 1 102 102 LEU H H 1 8.908 0.025 . . . . . A 102 LEU H . 19727 1 1037 . 1 1 102 102 LEU HA H 1 5.200 0.025 . . . . . A 102 LEU HA . 19727 1 1038 . 1 1 102 102 LEU HB2 H 1 1.780 0.025 . . . . . A 102 LEU HB2 . 19727 1 1039 . 1 1 102 102 LEU HB3 H 1 1.480 0.025 . . . . . A 102 LEU HB3 . 19727 1 1040 . 1 1 102 102 LEU HG H 1 1.840 0.025 . . . . . A 102 LEU HG . 19727 1 1041 . 1 1 102 102 LEU HD11 H 1 1.100 0.025 . . . . . A 102 LEU HD11 . 19727 1 1042 . 1 1 102 102 LEU HD12 H 1 1.100 0.025 . . . . . A 102 LEU HD12 . 19727 1 1043 . 1 1 102 102 LEU HD13 H 1 1.100 0.025 . . . . . A 102 LEU HD13 . 19727 1 1044 . 1 1 102 102 LEU HD21 H 1 0.930 0.025 . . . . . A 102 LEU HD21 . 19727 1 1045 . 1 1 102 102 LEU HD22 H 1 0.930 0.025 . . . . . A 102 LEU HD22 . 19727 1 1046 . 1 1 102 102 LEU HD23 H 1 0.930 0.025 . . . . . A 102 LEU HD23 . 19727 1 1047 . 1 1 102 102 LEU CA C 13 55.260 0.4 . . . . . A 102 LEU CA . 19727 1 1048 . 1 1 102 102 LEU CB C 13 45.870 0.4 . . . . . A 102 LEU CB . 19727 1 1049 . 1 1 102 102 LEU CG C 13 29.060 0.4 . . . . . A 102 LEU CG . 19727 1 1050 . 1 1 102 102 LEU CD1 C 13 26.370 0.4 . . . . . A 102 LEU CD1 . 19727 1 1051 . 1 1 102 102 LEU CD2 C 13 26.130 0.4 . . . . . A 102 LEU CD2 . 19727 1 1052 . 1 1 102 102 LEU N N 15 125.033 0.4 . . . . . A 102 LEU N . 19727 1 1053 . 1 1 103 103 ASN H H 1 8.452 0.025 . . . . . A 103 ASN H . 19727 1 1054 . 1 1 103 103 ASN HA H 1 5.670 0.025 . . . . . A 103 ASN HA . 19727 1 1055 . 1 1 103 103 ASN HB2 H 1 2.850 0.025 . . . . . A 103 ASN HB2 . 19727 1 1056 . 1 1 103 103 ASN HB3 H 1 2.580 0.025 . . . . . A 103 ASN HB3 . 19727 1 1057 . 1 1 103 103 ASN CA C 13 52.150 0.4 . . . . . A 103 ASN CA . 19727 1 1058 . 1 1 103 103 ASN CB C 13 41.970 0.4 . . . . . A 103 ASN CB . 19727 1 1059 . 1 1 103 103 ASN N N 15 123.919 0.4 . . . . . A 103 ASN N . 19727 1 1060 . 1 1 104 104 THR H H 1 9.050 0.025 . . . . . A 104 THR H . 19727 1 1061 . 1 1 104 104 THR HA H 1 5.530 0.025 . . . . . A 104 THR HA . 19727 1 1062 . 1 1 104 104 THR HB H 1 3.940 0.025 . . . . . A 104 THR HB . 19727 1 1063 . 1 1 104 104 THR HG21 H 1 1.060 0.025 . . . . . A 104 THR HG21 . 19727 1 1064 . 1 1 104 104 THR HG22 H 1 1.060 0.025 . . . . . A 104 THR HG22 . 19727 1 1065 . 1 1 104 104 THR HG23 H 1 1.060 0.025 . . . . . A 104 THR HG23 . 19727 1 1066 . 1 1 104 104 THR CA C 13 58.550 0.4 . . . . . A 104 THR CA . 19727 1 1067 . 1 1 104 104 THR CB C 13 70.450 0.4 . . . . . A 104 THR CB . 19727 1 1068 . 1 1 104 104 THR N N 15 117.100 0.4 . . . . . A 104 THR N . 19727 1 1069 . 1 1 105 105 VAL HA H 1 5.290 0.025 . . . . . A 105 VAL HA . 19727 1 1070 . 1 1 105 105 VAL HB H 1 2.000 0.025 . . . . . A 105 VAL HB . 19727 1 1071 . 1 1 105 105 VAL HG11 H 1 0.950 0.025 . . . . . A 105 VAL HG11 . 19727 1 1072 . 1 1 105 105 VAL HG12 H 1 0.950 0.025 . . . . . A 105 VAL HG12 . 19727 1 1073 . 1 1 105 105 VAL HG13 H 1 0.950 0.025 . . . . . A 105 VAL HG13 . 19727 1 1074 . 1 1 105 105 VAL HG21 H 1 0.950 0.025 . . . . . A 105 VAL HG21 . 19727 1 1075 . 1 1 105 105 VAL HG22 H 1 0.950 0.025 . . . . . A 105 VAL HG22 . 19727 1 1076 . 1 1 105 105 VAL HG23 H 1 0.950 0.025 . . . . . A 105 VAL HG23 . 19727 1 1077 . 1 1 105 105 VAL CA C 13 61.070 0.4 . . . . . A 105 VAL CA . 19727 1 1078 . 1 1 105 105 VAL CB C 13 36.290 0.4 . . . . . A 105 VAL CB . 19727 1 1079 . 1 1 105 105 VAL CG1 C 13 21.810 0.4 . . . . . A 105 VAL CG1 . 19727 1 1080 . 1 1 106 106 ARG H H 1 9.466 0.025 . . . . . A 106 ARG H . 19727 1 1081 . 1 1 106 106 ARG CA C 13 54.890 0.4 . . . . . A 106 ARG CA . 19727 1 1082 . 1 1 106 106 ARG CB C 13 33.890 0.4 . . . . . A 106 ARG CB . 19727 1 1083 . 1 1 106 106 ARG CG C 13 27.860 0.4 . . . . . A 106 ARG CG . 19727 1 1084 . 1 1 106 106 ARG CD C 13 42.440 0.4 . . . . . A 106 ARG CD . 19727 1 1085 . 1 1 106 106 ARG N N 15 124.249 0.4 . . . . . A 106 ARG N . 19727 1 1086 . 1 1 107 107 GLU H H 1 8.605 0.025 . . . . . A 107 GLU H . 19727 1 1087 . 1 1 107 107 GLU HA H 1 4.960 0.025 . . . . . A 107 GLU HA . 19727 1 1088 . 1 1 107 107 GLU HB2 H 1 2.030 0.025 . . . . . A 107 GLU HB2 . 19727 1 1089 . 1 1 107 107 GLU HB3 H 1 1.830 0.025 . . . . . A 107 GLU HB3 . 19727 1 1090 . 1 1 107 107 GLU HG2 H 1 2.140 0.025 . . . . . A 107 GLU HG2 . 19727 1 1091 . 1 1 107 107 GLU HG3 H 1 2.140 0.025 . . . . . A 107 GLU HG3 . 19727 1 1092 . 1 1 107 107 GLU CA C 13 54.810 0.4 . . . . . A 107 GLU CA . 19727 1 1093 . 1 1 107 107 GLU CB C 13 33.800 0.4 . . . . . A 107 GLU CB . 19727 1 1094 . 1 1 107 107 GLU CG C 13 35.700 0.4 . . . . . A 107 GLU CG . 19727 1 1095 . 1 1 107 107 GLU N N 15 120.784 0.4 . . . . . A 107 GLU N . 19727 1 1096 . 1 1 108 108 ILE H H 1 8.732 0.025 . . . . . A 108 ILE H . 19727 1 1097 . 1 1 108 108 ILE HA H 1 4.780 0.025 . . . . . A 108 ILE HA . 19727 1 1098 . 1 1 108 108 ILE HB H 1 1.660 0.025 . . . . . A 108 ILE HB . 19727 1 1099 . 1 1 108 108 ILE HG12 H 1 0.670 0.025 . . . . . A 108 ILE HG12 . 19727 1 1100 . 1 1 108 108 ILE HG13 H 1 0.670 0.025 . . . . . A 108 ILE HG13 . 19727 1 1101 . 1 1 108 108 ILE HG21 H 1 0.740 0.025 . . . . . A 108 ILE HG21 . 19727 1 1102 . 1 1 108 108 ILE HG22 H 1 0.740 0.025 . . . . . A 108 ILE HG22 . 19727 1 1103 . 1 1 108 108 ILE HG23 H 1 0.740 0.025 . . . . . A 108 ILE HG23 . 19727 1 1104 . 1 1 108 108 ILE HD11 H 1 0.310 0.025 . . . . . A 108 ILE HD11 . 19727 1 1105 . 1 1 108 108 ILE HD12 H 1 0.310 0.025 . . . . . A 108 ILE HD12 . 19727 1 1106 . 1 1 108 108 ILE HD13 H 1 0.310 0.025 . . . . . A 108 ILE HD13 . 19727 1 1107 . 1 1 108 108 ILE CA C 13 59.050 0.4 . . . . . A 108 ILE CA . 19727 1 1108 . 1 1 108 108 ILE CB C 13 36.670 0.4 . . . . . A 108 ILE CB . 19727 1 1109 . 1 1 108 108 ILE CG1 C 13 26.820 0.4 . . . . . A 108 ILE CG1 . 19727 1 1110 . 1 1 108 108 ILE CG2 C 13 17.160 0.4 . . . . . A 108 ILE CG2 . 19727 1 1111 . 1 1 108 108 ILE CD1 C 13 12.220 0.4 . . . . . A 108 ILE CD1 . 19727 1 1112 . 1 1 108 108 ILE N N 15 124.182 0.4 . . . . . A 108 ILE N . 19727 1 1113 . 1 1 109 109 ILE H H 1 8.903 0.025 . . . . . A 109 ILE H . 19727 1 1114 . 1 1 109 109 ILE HA H 1 4.250 0.025 . . . . . A 109 ILE HA . 19727 1 1115 . 1 1 109 109 ILE HB H 1 1.690 0.025 . . . . . A 109 ILE HB . 19727 1 1116 . 1 1 109 109 ILE HG12 H 1 1.360 0.025 . . . . . A 109 ILE HG12 . 19727 1 1117 . 1 1 109 109 ILE HG13 H 1 1.360 0.025 . . . . . A 109 ILE HG13 . 19727 1 1118 . 1 1 109 109 ILE HG21 H 1 0.830 0.025 . . . . . A 109 ILE HG21 . 19727 1 1119 . 1 1 109 109 ILE HG22 H 1 0.830 0.025 . . . . . A 109 ILE HG22 . 19727 1 1120 . 1 1 109 109 ILE HG23 H 1 0.830 0.025 . . . . . A 109 ILE HG23 . 19727 1 1121 . 1 1 109 109 ILE HD11 H 1 0.770 0.025 . . . . . A 109 ILE HD11 . 19727 1 1122 . 1 1 109 109 ILE HD12 H 1 0.770 0.025 . . . . . A 109 ILE HD12 . 19727 1 1123 . 1 1 109 109 ILE HD13 H 1 0.770 0.025 . . . . . A 109 ILE HD13 . 19727 1 1124 . 1 1 109 109 ILE CA C 13 61.100 0.4 . . . . . A 109 ILE CA . 19727 1 1125 . 1 1 109 109 ILE CB C 13 39.290 0.4 . . . . . A 109 ILE CB . 19727 1 1126 . 1 1 109 109 ILE CG1 C 13 27.180 0.4 . . . . . A 109 ILE CG1 . 19727 1 1127 . 1 1 109 109 ILE CG2 C 13 17.030 0.4 . . . . . A 109 ILE CG2 . 19727 1 1128 . 1 1 109 109 ILE CD1 C 13 12.650 0.4 . . . . . A 109 ILE CD1 . 19727 1 1129 . 1 1 109 109 ILE N N 15 129.631 0.4 . . . . . A 109 ILE N . 19727 1 1130 . 1 1 110 110 GLY H H 1 9.123 0.025 . . . . . A 110 GLY H . 19727 1 1131 . 1 1 110 110 GLY HA2 H 1 3.670 0.025 . . . . . A 110 GLY HA2 . 19727 1 1132 . 1 1 110 110 GLY HA3 H 1 4.000 0.025 . . . . . A 110 GLY HA3 . 19727 1 1133 . 1 1 110 110 GLY CA C 13 47.690 0.4 . . . . . A 110 GLY CA . 19727 1 1134 . 1 1 110 110 GLY N N 15 119.473 0.4 . . . . . A 110 GLY N . 19727 1 1135 . 1 1 111 111 ASP H H 1 8.699 0.025 . . . . . A 111 ASP H . 19727 1 1136 . 1 1 111 111 ASP HA H 1 4.750 0.025 . . . . . A 111 ASP HA . 19727 1 1137 . 1 1 111 111 ASP HB2 H 1 2.900 0.025 . . . . . A 111 ASP HB2 . 19727 1 1138 . 1 1 111 111 ASP HB3 H 1 2.820 0.025 . . . . . A 111 ASP HB3 . 19727 1 1139 . 1 1 111 111 ASP CA C 13 54.100 0.4 . . . . . A 111 ASP CA . 19727 1 1140 . 1 1 111 111 ASP CB C 13 41.490 0.4 . . . . . A 111 ASP CB . 19727 1 1141 . 1 1 111 111 ASP N N 15 123.998 0.4 . . . . . A 111 ASP N . 19727 1 1142 . 1 1 112 112 GLU H H 1 7.924 0.025 . . . . . A 112 GLU H . 19727 1 1143 . 1 1 112 112 GLU HA H 1 5.150 0.025 . . . . . A 112 GLU HA . 19727 1 1144 . 1 1 112 112 GLU HB2 H 1 2.010 0.025 . . . . . A 112 GLU HB2 . 19727 1 1145 . 1 1 112 112 GLU HB3 H 1 2.010 0.025 . . . . . A 112 GLU HB3 . 19727 1 1146 . 1 1 112 112 GLU HG2 H 1 2.520 0.025 . . . . . A 112 GLU HG2 . 19727 1 1147 . 1 1 112 112 GLU HG3 H 1 2.250 0.025 . . . . . A 112 GLU HG3 . 19727 1 1148 . 1 1 112 112 GLU CA C 13 55.560 0.4 . . . . . A 112 GLU CA . 19727 1 1149 . 1 1 112 112 GLU CB C 13 33.200 0.4 . . . . . A 112 GLU CB . 19727 1 1150 . 1 1 112 112 GLU CG C 13 37.560 0.4 . . . . . A 112 GLU CG . 19727 1 1151 . 1 1 112 112 GLU N N 15 118.194 0.4 . . . . . A 112 GLU N . 19727 1 1152 . 1 1 113 113 LEU H H 1 7.851 0.025 . . . . . A 113 LEU H . 19727 1 1153 . 1 1 113 113 LEU HA H 1 4.400 0.025 . . . . . A 113 LEU HA . 19727 1 1154 . 1 1 113 113 LEU HB2 H 1 0.670 0.025 . . . . . A 113 LEU HB2 . 19727 1 1155 . 1 1 113 113 LEU HB3 H 1 -0.817 0.025 . . . . . A 113 LEU HB3 . 19727 1 1156 . 1 1 113 113 LEU HG H 1 0.780 0.025 . . . . . A 113 LEU HG . 19727 1 1157 . 1 1 113 113 LEU HD11 H 1 -0.434 0.025 . . . . . A 113 LEU HD11 . 19727 1 1158 . 1 1 113 113 LEU HD12 H 1 -0.434 0.025 . . . . . A 113 LEU HD12 . 19727 1 1159 . 1 1 113 113 LEU HD13 H 1 -0.434 0.025 . . . . . A 113 LEU HD13 . 19727 1 1160 . 1 1 113 113 LEU HD21 H 1 0.029 0.025 . . . . . A 113 LEU HD21 . 19727 1 1161 . 1 1 113 113 LEU HD22 H 1 0.029 0.025 . . . . . A 113 LEU HD22 . 19727 1 1162 . 1 1 113 113 LEU HD23 H 1 0.029 0.025 . . . . . A 113 LEU HD23 . 19727 1 1163 . 1 1 113 113 LEU CA C 13 54.140 0.4 . . . . . A 113 LEU CA . 19727 1 1164 . 1 1 113 113 LEU CB C 13 42.180 0.4 . . . . . A 113 LEU CB . 19727 1 1165 . 1 1 113 113 LEU CG C 13 27.290 0.4 . . . . . A 113 LEU CG . 19727 1 1166 . 1 1 113 113 LEU CD1 C 13 24.300 0.4 . . . . . A 113 LEU CD1 . 19727 1 1167 . 1 1 113 113 LEU CD2 C 13 24.301 0.4 . . . . . A 113 LEU CD2 . 19727 1 1168 . 1 1 113 113 LEU N N 15 123.501 0.4 . . . . . A 113 LEU N . 19727 1 1169 . 1 1 114 114 VAL H H 1 9.357 0.025 . . . . . A 114 VAL H . 19727 1 1170 . 1 1 114 114 VAL HA H 1 4.520 0.025 . . . . . A 114 VAL HA . 19727 1 1171 . 1 1 114 114 VAL HB H 1 2.010 0.025 . . . . . A 114 VAL HB . 19727 1 1172 . 1 1 114 114 VAL HG11 H 1 0.960 0.025 . . . . . A 114 VAL HG11 . 19727 1 1173 . 1 1 114 114 VAL HG12 H 1 0.960 0.025 . . . . . A 114 VAL HG12 . 19727 1 1174 . 1 1 114 114 VAL HG13 H 1 0.960 0.025 . . . . . A 114 VAL HG13 . 19727 1 1175 . 1 1 114 114 VAL HG21 H 1 0.840 0.025 . . . . . A 114 VAL HG21 . 19727 1 1176 . 1 1 114 114 VAL HG22 H 1 0.840 0.025 . . . . . A 114 VAL HG22 . 19727 1 1177 . 1 1 114 114 VAL HG23 H 1 0.840 0.025 . . . . . A 114 VAL HG23 . 19727 1 1178 . 1 1 114 114 VAL CA C 13 62.290 0.4 . . . . . A 114 VAL CA . 19727 1 1179 . 1 1 114 114 VAL CB C 13 33.430 0.4 . . . . . A 114 VAL CB . 19727 1 1180 . 1 1 114 114 VAL CG1 C 13 21.510 0.4 . . . . . A 114 VAL CG1 . 19727 1 1181 . 1 1 114 114 VAL CG2 C 13 20.980 0.4 . . . . . A 114 VAL CG2 . 19727 1 1182 . 1 1 114 114 VAL N N 15 127.898 0.4 . . . . . A 114 VAL N . 19727 1 1183 . 1 1 115 115 GLN H H 1 9.552 0.025 . . . . . A 115 GLN H . 19727 1 1184 . 1 1 115 115 GLN HA H 1 5.710 0.025 . . . . . A 115 GLN HA . 19727 1 1185 . 1 1 115 115 GLN HB2 H 1 1.960 0.025 . . . . . A 115 GLN HB2 . 19727 1 1186 . 1 1 115 115 GLN HB3 H 1 1.960 0.025 . . . . . A 115 GLN HB3 . 19727 1 1187 . 1 1 115 115 GLN HG2 H 1 1.970 0.025 . . . . . A 115 GLN HG2 . 19727 1 1188 . 1 1 115 115 GLN HG3 H 1 1.970 0.025 . . . . . A 115 GLN HG3 . 19727 1 1189 . 1 1 115 115 GLN CA C 13 53.930 0.4 . . . . . A 115 GLN CA . 19727 1 1190 . 1 1 115 115 GLN CB C 13 30.060 0.4 . . . . . A 115 GLN CB . 19727 1 1191 . 1 1 115 115 GLN CG C 13 33.380 0.4 . . . . . A 115 GLN CG . 19727 1 1192 . 1 1 115 115 GLN N N 15 130.218 0.4 . . . . . A 115 GLN N . 19727 1 1193 . 1 1 116 116 THR H H 1 8.832 0.025 . . . . . A 116 THR H . 19727 1 1194 . 1 1 116 116 THR HA H 1 5.080 0.025 . . . . . A 116 THR HA . 19727 1 1195 . 1 1 116 116 THR HB H 1 3.890 0.025 . . . . . A 116 THR HB . 19727 1 1196 . 1 1 116 116 THR HG21 H 1 1.190 0.025 . . . . . A 116 THR HG21 . 19727 1 1197 . 1 1 116 116 THR HG22 H 1 1.190 0.025 . . . . . A 116 THR HG22 . 19727 1 1198 . 1 1 116 116 THR HG23 H 1 1.190 0.025 . . . . . A 116 THR HG23 . 19727 1 1199 . 1 1 116 116 THR CA C 13 61.800 0.4 . . . . . A 116 THR CA . 19727 1 1200 . 1 1 116 116 THR CB C 13 70.470 0.4 . . . . . A 116 THR CB . 19727 1 1201 . 1 1 116 116 THR CG2 C 13 21.800 0.4 . . . . . A 116 THR CG2 . 19727 1 1202 . 1 1 116 116 THR N N 15 121.078 0.4 . . . . . A 116 THR N . 19727 1 1203 . 1 1 117 117 TYR H H 1 9.440 0.025 . . . . . A 117 TYR H . 19727 1 1204 . 1 1 117 117 TYR HA H 1 4.950 0.025 . . . . . A 117 TYR HA . 19727 1 1205 . 1 1 117 117 TYR HB2 H 1 2.250 0.025 . . . . . A 117 TYR HB2 . 19727 1 1206 . 1 1 117 117 TYR HB3 H 1 1.850 0.025 . . . . . A 117 TYR HB3 . 19727 1 1207 . 1 1 117 117 TYR HD1 H 1 6.570 0.025 . . . . . A 117 TYR HD1 . 19727 1 1208 . 1 1 117 117 TYR HD2 H 1 6.310 0.025 . . . . . A 117 TYR HD2 . 19727 1 1209 . 1 1 117 117 TYR HE1 H 1 6.320 0.025 . . . . . A 117 TYR HE1 . 19727 1 1210 . 1 1 117 117 TYR HE2 H 1 6.060 0.025 . . . . . A 117 TYR HE2 . 19727 1 1211 . 1 1 117 117 TYR CA C 13 56.430 0.4 . . . . . A 117 TYR CA . 19727 1 1212 . 1 1 117 117 TYR CB C 13 42.110 0.4 . . . . . A 117 TYR CB . 19727 1 1213 . 1 1 117 117 TYR CD1 C 13 132.390 0.4 . . . . . A 117 TYR CD1 . 19727 1 1214 . 1 1 117 117 TYR CD2 C 13 132.390 0.4 . . . . . A 117 TYR CD2 . 19727 1 1215 . 1 1 117 117 TYR CE1 C 13 117.690 0.4 . . . . . A 117 TYR CE1 . 19727 1 1216 . 1 1 117 117 TYR CE2 C 13 117.690 0.4 . . . . . A 117 TYR CE2 . 19727 1 1217 . 1 1 117 117 TYR N N 15 125.712 0.4 . . . . . A 117 TYR N . 19727 1 1218 . 1 1 118 118 VAL H H 1 9.026 0.025 . . . . . A 118 VAL H . 19727 1 1219 . 1 1 118 118 VAL HA H 1 5.350 0.025 . . . . . A 118 VAL HA . 19727 1 1220 . 1 1 118 118 VAL HB H 1 2.050 0.025 . . . . . A 118 VAL HB . 19727 1 1221 . 1 1 118 118 VAL HG21 H 1 0.930 0.025 . . . . . A 118 VAL HG21 . 19727 1 1222 . 1 1 118 118 VAL HG22 H 1 0.930 0.025 . . . . . A 118 VAL HG22 . 19727 1 1223 . 1 1 118 118 VAL HG23 H 1 0.930 0.025 . . . . . A 118 VAL HG23 . 19727 1 1224 . 1 1 118 118 VAL CA C 13 62.170 0.4 . . . . . A 118 VAL CA . 19727 1 1225 . 1 1 118 118 VAL CB C 13 34.810 0.4 . . . . . A 118 VAL CB . 19727 1 1226 . 1 1 118 118 VAL CG1 C 13 21.280 0.4 . . . . . A 118 VAL CG1 . 19727 1 1227 . 1 1 118 118 VAL CG2 C 13 20.980 0.4 . . . . . A 118 VAL CG2 . 19727 1 1228 . 1 1 118 118 VAL N N 15 120.314 0.4 . . . . . A 118 VAL N . 19727 1 1229 . 1 1 119 119 TYR H H 1 9.041 0.025 . . . . . A 119 TYR H . 19727 1 1230 . 1 1 119 119 TYR HA H 1 4.940 0.025 . . . . . A 119 TYR HA . 19727 1 1231 . 1 1 119 119 TYR HB2 H 1 3.200 0.025 . . . . . A 119 TYR HB2 . 19727 1 1232 . 1 1 119 119 TYR HB3 H 1 2.690 0.025 . . . . . A 119 TYR HB3 . 19727 1 1233 . 1 1 119 119 TYR HD1 H 1 7.150 0.025 . . . . . A 119 TYR HD1 . 19727 1 1234 . 1 1 119 119 TYR HD2 H 1 6.890 0.025 . . . . . A 119 TYR HD2 . 19727 1 1235 . 1 1 119 119 TYR HE1 H 1 6.700 0.025 . . . . . A 119 TYR HE1 . 19727 1 1236 . 1 1 119 119 TYR HE2 H 1 6.440 0.025 . . . . . A 119 TYR HE2 . 19727 1 1237 . 1 1 119 119 TYR CA C 13 58.170 0.4 . . . . . A 119 TYR CA . 19727 1 1238 . 1 1 119 119 TYR CB C 13 43.490 0.4 . . . . . A 119 TYR CB . 19727 1 1239 . 1 1 119 119 TYR CD1 C 13 133.600 0.4 . . . . . A 119 TYR CD1 . 19727 1 1240 . 1 1 119 119 TYR CD2 C 13 133.600 0.4 . . . . . A 119 TYR CD2 . 19727 1 1241 . 1 1 119 119 TYR CE1 C 13 118.630 0.4 . . . . . A 119 TYR CE1 . 19727 1 1242 . 1 1 119 119 TYR CE2 C 13 118.630 0.4 . . . . . A 119 TYR CE2 . 19727 1 1243 . 1 1 119 119 TYR N N 15 127.564 0.4 . . . . . A 119 TYR N . 19727 1 1244 . 1 1 120 120 GLU H H 1 9.509 0.025 . . . . . A 120 GLU H . 19727 1 1245 . 1 1 120 120 GLU HA H 1 3.430 0.025 . . . . . A 120 GLU HA . 19727 1 1246 . 1 1 120 120 GLU HB2 H 1 1.940 0.025 . . . . . A 120 GLU HB2 . 19727 1 1247 . 1 1 120 120 GLU HB3 H 1 1.370 0.025 . . . . . A 120 GLU HB3 . 19727 1 1248 . 1 1 120 120 GLU HG2 H 1 1.430 0.025 . . . . . A 120 GLU HG2 . 19727 1 1249 . 1 1 120 120 GLU HG3 H 1 0.890 0.025 . . . . . A 120 GLU HG3 . 19727 1 1250 . 1 1 120 120 GLU CA C 13 56.140 0.4 . . . . . A 120 GLU CA . 19727 1 1251 . 1 1 120 120 GLU CB C 13 28.400 0.4 . . . . . A 120 GLU CB . 19727 1 1252 . 1 1 120 120 GLU CG C 13 34.990 0.4 . . . . . A 120 GLU CG . 19727 1 1253 . 1 1 120 120 GLU N N 15 125.533 0.4 . . . . . A 120 GLU N . 19727 1 1254 . 1 1 121 121 GLY H H 1 8.374 0.025 . . . . . A 121 GLY H . 19727 1 1255 . 1 1 121 121 GLY HA2 H 1 3.510 0.025 . . . . . A 121 GLY HA2 . 19727 1 1256 . 1 1 121 121 GLY HA3 H 1 4.070 0.025 . . . . . A 121 GLY HA3 . 19727 1 1257 . 1 1 121 121 GLY CA C 13 45.480 0.4 . . . . . A 121 GLY CA . 19727 1 1258 . 1 1 121 121 GLY N N 15 102.076 0.4 . . . . . A 121 GLY N . 19727 1 1259 . 1 1 122 122 VAL H H 1 8.371 0.025 . . . . . A 122 VAL H . 19727 1 1260 . 1 1 122 122 VAL HA H 1 4.190 0.025 . . . . . A 122 VAL HA . 19727 1 1261 . 1 1 122 122 VAL HB H 1 2.400 0.025 . . . . . A 122 VAL HB . 19727 1 1262 . 1 1 122 122 VAL HG11 H 1 0.960 0.025 . . . . . A 122 VAL HG11 . 19727 1 1263 . 1 1 122 122 VAL HG12 H 1 0.960 0.025 . . . . . A 122 VAL HG12 . 19727 1 1264 . 1 1 122 122 VAL HG13 H 1 0.960 0.025 . . . . . A 122 VAL HG13 . 19727 1 1265 . 1 1 122 122 VAL HG21 H 1 0.960 0.025 . . . . . A 122 VAL HG21 . 19727 1 1266 . 1 1 122 122 VAL HG22 H 1 0.960 0.025 . . . . . A 122 VAL HG22 . 19727 1 1267 . 1 1 122 122 VAL HG23 H 1 0.960 0.025 . . . . . A 122 VAL HG23 . 19727 1 1268 . 1 1 122 122 VAL CA C 13 62.660 0.4 . . . . . A 122 VAL CA . 19727 1 1269 . 1 1 122 122 VAL CB C 13 32.980 0.4 . . . . . A 122 VAL CB . 19727 1 1270 . 1 1 122 122 VAL CG1 C 13 21.610 0.4 . . . . . A 122 VAL CG1 . 19727 1 1271 . 1 1 122 122 VAL CG2 C 13 21.490 0.4 . . . . . A 122 VAL CG2 . 19727 1 1272 . 1 1 122 122 VAL N N 15 123.797 0.4 . . . . . A 122 VAL N . 19727 1 1273 . 1 1 123 123 GLU H H 1 8.511 0.025 . . . . . A 123 GLU H . 19727 1 1274 . 1 1 123 123 GLU HA H 1 5.670 0.025 . . . . . A 123 GLU HA . 19727 1 1275 . 1 1 123 123 GLU HB2 H 1 1.980 0.025 . . . . . A 123 GLU HB2 . 19727 1 1276 . 1 1 123 123 GLU HB3 H 1 1.980 0.025 . . . . . A 123 GLU HB3 . 19727 1 1277 . 1 1 123 123 GLU HG2 H 1 2.220 0.025 . . . . . A 123 GLU HG2 . 19727 1 1278 . 1 1 123 123 GLU HG3 H 1 2.040 0.025 . . . . . A 123 GLU HG3 . 19727 1 1279 . 1 1 123 123 GLU CA C 13 54.010 0.4 . . . . . A 123 GLU CA . 19727 1 1280 . 1 1 123 123 GLU CB C 13 32.850 0.4 . . . . . A 123 GLU CB . 19727 1 1281 . 1 1 123 123 GLU CG C 13 36.900 0.4 . . . . . A 123 GLU CG . 19727 1 1282 . 1 1 123 123 GLU N N 15 126.257 0.4 . . . . . A 123 GLU N . 19727 1 1283 . 1 1 124 124 ALA H H 1 9.258 0.025 . . . . . A 124 ALA H . 19727 1 1284 . 1 1 124 124 ALA HA H 1 5.150 0.025 . . . . . A 124 ALA HA . 19727 1 1285 . 1 1 124 124 ALA HB1 H 1 1.330 0.025 . . . . . A 124 ALA HB1 . 19727 1 1286 . 1 1 124 124 ALA HB2 H 1 1.330 0.025 . . . . . A 124 ALA HB2 . 19727 1 1287 . 1 1 124 124 ALA HB3 H 1 1.330 0.025 . . . . . A 124 ALA HB3 . 19727 1 1288 . 1 1 124 124 ALA CA C 13 50.860 0.4 . . . . . A 124 ALA CA . 19727 1 1289 . 1 1 124 124 ALA CB C 13 24.060 0.4 . . . . . A 124 ALA CB . 19727 1 1290 . 1 1 124 124 ALA N N 15 126.354 0.4 . . . . . A 124 ALA N . 19727 1 1291 . 1 1 125 125 LYS H H 1 8.847 0.025 . . . . . A 125 LYS H . 19727 1 1292 . 1 1 125 125 LYS HA H 1 5.760 0.025 . . . . . A 125 LYS HA . 19727 1 1293 . 1 1 125 125 LYS HB2 H 1 1.560 0.025 . . . . . A 125 LYS HB2 . 19727 1 1294 . 1 1 125 125 LYS HB3 H 1 1.560 0.025 . . . . . A 125 LYS HB3 . 19727 1 1295 . 1 1 125 125 LYS HG2 H 1 1.400 0.025 . . . . . A 125 LYS HG2 . 19727 1 1296 . 1 1 125 125 LYS HG3 H 1 1.400 0.025 . . . . . A 125 LYS HG3 . 19727 1 1297 . 1 1 125 125 LYS HD2 H 1 1.500 0.025 . . . . . A 125 LYS HD2 . 19727 1 1298 . 1 1 125 125 LYS HD3 H 1 1.500 0.025 . . . . . A 125 LYS HD3 . 19727 1 1299 . 1 1 125 125 LYS HE2 H 1 2.820 0.025 . . . . . A 125 LYS HE2 . 19727 1 1300 . 1 1 125 125 LYS HE3 H 1 2.820 0.025 . . . . . A 125 LYS HE3 . 19727 1 1301 . 1 1 125 125 LYS CA C 13 55.130 0.4 . . . . . A 125 LYS CA . 19727 1 1302 . 1 1 125 125 LYS CB C 13 38.130 0.4 . . . . . A 125 LYS CB . 19727 1 1303 . 1 1 125 125 LYS CG C 13 25.240 0.4 . . . . . A 125 LYS CG . 19727 1 1304 . 1 1 125 125 LYS CD C 13 29.690 0.4 . . . . . A 125 LYS CD . 19727 1 1305 . 1 1 125 125 LYS CE C 13 42.160 0.4 . . . . . A 125 LYS CE . 19727 1 1306 . 1 1 125 125 LYS N N 15 115.989 0.4 . . . . . A 125 LYS N . 19727 1 1307 . 1 1 126 126 ARG H H 1 9.241 0.025 . . . . . A 126 ARG H . 19727 1 1308 . 1 1 126 126 ARG HA H 1 4.750 0.025 . . . . . A 126 ARG HA . 19727 1 1309 . 1 1 126 126 ARG HB2 H 1 1.770 0.025 . . . . . A 126 ARG HB2 . 19727 1 1310 . 1 1 126 126 ARG HB3 H 1 1.350 0.025 . . . . . A 126 ARG HB3 . 19727 1 1311 . 1 1 126 126 ARG HG2 H 1 1.420 0.025 . . . . . A 126 ARG HG2 . 19727 1 1312 . 1 1 126 126 ARG HG3 H 1 1.010 0.025 . . . . . A 126 ARG HG3 . 19727 1 1313 . 1 1 126 126 ARG HD2 H 1 2.330 0.025 . . . . . A 126 ARG HD2 . 19727 1 1314 . 1 1 126 126 ARG HD3 H 1 2.100 0.025 . . . . . A 126 ARG HD3 . 19727 1 1315 . 1 1 126 126 ARG CA C 13 56.940 0.4 . . . . . A 126 ARG CA . 19727 1 1316 . 1 1 126 126 ARG CB C 13 34.040 0.4 . . . . . A 126 ARG CB . 19727 1 1317 . 1 1 126 126 ARG CG C 13 26.730 0.4 . . . . . A 126 ARG CG . 19727 1 1318 . 1 1 126 126 ARG CD C 13 43.130 0.4 . . . . . A 126 ARG CD . 19727 1 1319 . 1 1 126 126 ARG N N 15 120.557 0.4 . . . . . A 126 ARG N . 19727 1 1320 . 1 1 127 127 ILE H H 1 8.785 0.025 . . . . . A 127 ILE H . 19727 1 1321 . 1 1 127 127 ILE HA H 1 5.020 0.025 . . . . . A 127 ILE HA . 19727 1 1322 . 1 1 127 127 ILE HB H 1 1.640 0.025 . . . . . A 127 ILE HB . 19727 1 1323 . 1 1 127 127 ILE HG12 H 1 1.380 0.025 . . . . . A 127 ILE HG12 . 19727 1 1324 . 1 1 127 127 ILE HG13 H 1 1.180 0.025 . . . . . A 127 ILE HG13 . 19727 1 1325 . 1 1 127 127 ILE HG21 H 1 0.920 0.025 . . . . . A 127 ILE HG21 . 19727 1 1326 . 1 1 127 127 ILE HG22 H 1 0.920 0.025 . . . . . A 127 ILE HG22 . 19727 1 1327 . 1 1 127 127 ILE HG23 H 1 0.920 0.025 . . . . . A 127 ILE HG23 . 19727 1 1328 . 1 1 127 127 ILE HD11 H 1 0.800 0.025 . . . . . A 127 ILE HD11 . 19727 1 1329 . 1 1 127 127 ILE HD12 H 1 0.800 0.025 . . . . . A 127 ILE HD12 . 19727 1 1330 . 1 1 127 127 ILE HD13 H 1 0.800 0.025 . . . . . A 127 ILE HD13 . 19727 1 1331 . 1 1 127 127 ILE CA C 13 61.670 0.4 . . . . . A 127 ILE CA . 19727 1 1332 . 1 1 127 127 ILE CB C 13 40.200 0.4 . . . . . A 127 ILE CB . 19727 1 1333 . 1 1 127 127 ILE CG1 C 13 29.940 0.4 . . . . . A 127 ILE CG1 . 19727 1 1334 . 1 1 127 127 ILE CG2 C 13 19.460 0.4 . . . . . A 127 ILE CG2 . 19727 1 1335 . 1 1 127 127 ILE CD1 C 13 14.430 0.4 . . . . . A 127 ILE CD1 . 19727 1 1336 . 1 1 127 127 ILE N N 15 122.970 0.4 . . . . . A 127 ILE N . 19727 1 1337 . 1 1 128 128 PHE H H 1 10.070 0.025 . . . . . A 128 PHE H . 19727 1 1338 . 1 1 128 128 PHE HA H 1 5.260 0.025 . . . . . A 128 PHE HA . 19727 1 1339 . 1 1 128 128 PHE HB2 H 1 3.280 0.025 . . . . . A 128 PHE HB2 . 19727 1 1340 . 1 1 128 128 PHE HB3 H 1 3.120 0.025 . . . . . A 128 PHE HB3 . 19727 1 1341 . 1 1 128 128 PHE HD1 H 1 6.990 0.025 . . . . . A 128 PHE HD1 . 19727 1 1342 . 1 1 128 128 PHE HD2 H 1 7.250 0.025 . . . . . A 128 PHE HD2 . 19727 1 1343 . 1 1 128 128 PHE HE1 H 1 6.880 0.025 . . . . . A 128 PHE HE1 . 19727 1 1344 . 1 1 128 128 PHE HE2 H 1 7.130 0.025 . . . . . A 128 PHE HE2 . 19727 1 1345 . 1 1 128 128 PHE CA C 13 56.050 0.4 . . . . . A 128 PHE CA . 19727 1 1346 . 1 1 128 128 PHE CB C 13 42.730 0.4 . . . . . A 128 PHE CB . 19727 1 1347 . 1 1 128 128 PHE CD1 C 13 132.180 0.4 . . . . . A 128 PHE CD1 . 19727 1 1348 . 1 1 128 128 PHE CD2 C 13 132.180 0.4 . . . . . A 128 PHE CD2 . 19727 1 1349 . 1 1 128 128 PHE CE1 C 13 131.040 0.4 . . . . . A 128 PHE CE1 . 19727 1 1350 . 1 1 128 128 PHE CE2 C 13 131.040 0.4 . . . . . A 128 PHE CE2 . 19727 1 1351 . 1 1 128 128 PHE N N 15 126.381 0.4 . . . . . A 128 PHE N . 19727 1 1352 . 1 1 129 129 LYS H H 1 8.866 0.025 . . . . . A 129 LYS H . 19727 1 1353 . 1 1 129 129 LYS HA H 1 5.310 0.025 . . . . . A 129 LYS HA . 19727 1 1354 . 1 1 129 129 LYS HB2 H 1 2.110 0.025 . . . . . A 129 LYS HB2 . 19727 1 1355 . 1 1 129 129 LYS HB3 H 1 1.910 0.025 . . . . . A 129 LYS HB3 . 19727 1 1356 . 1 1 129 129 LYS HG2 H 1 1.730 0.025 . . . . . A 129 LYS HG2 . 19727 1 1357 . 1 1 129 129 LYS HG3 H 1 1.490 0.025 . . . . . A 129 LYS HG3 . 19727 1 1358 . 1 1 129 129 LYS HD2 H 1 1.770 0.025 . . . . . A 129 LYS HD2 . 19727 1 1359 . 1 1 129 129 LYS HD3 H 1 1.770 0.025 . . . . . A 129 LYS HD3 . 19727 1 1360 . 1 1 129 129 LYS HE2 H 1 3.060 0.025 . . . . . A 129 LYS HE2 . 19727 1 1361 . 1 1 129 129 LYS HE3 H 1 3.060 0.025 . . . . . A 129 LYS HE3 . 19727 1 1362 . 1 1 129 129 LYS CA C 13 54.740 0.4 . . . . . A 129 LYS CA . 19727 1 1363 . 1 1 129 129 LYS CB C 13 37.070 0.4 . . . . . A 129 LYS CB . 19727 1 1364 . 1 1 129 129 LYS CG C 13 26.280 0.4 . . . . . A 129 LYS CG . 19727 1 1365 . 1 1 129 129 LYS CD C 13 29.570 0.4 . . . . . A 129 LYS CD . 19727 1 1366 . 1 1 129 129 LYS CE C 13 42.200 0.4 . . . . . A 129 LYS CE . 19727 1 1367 . 1 1 129 129 LYS N N 15 118.294 0.4 . . . . . A 129 LYS N . 19727 1 1368 . 1 1 130 130 LYS H H 1 9.057 0.025 . . . . . A 130 LYS H . 19727 1 1369 . 1 1 130 130 LYS HA H 1 4.090 0.025 . . . . . A 130 LYS HA . 19727 1 1370 . 1 1 130 130 LYS HB2 H 1 1.480 0.025 . . . . . A 130 LYS HB2 . 19727 1 1371 . 1 1 130 130 LYS HB3 H 1 1.480 0.025 . . . . . A 130 LYS HB3 . 19727 1 1372 . 1 1 130 130 LYS HG2 H 1 1.050 0.025 . . . . . A 130 LYS HG2 . 19727 1 1373 . 1 1 130 130 LYS HG3 H 1 0.640 0.025 . . . . . A 130 LYS HG3 . 19727 1 1374 . 1 1 130 130 LYS HD2 H 1 1.380 0.025 . . . . . A 130 LYS HD2 . 19727 1 1375 . 1 1 130 130 LYS HD3 H 1 1.310 0.025 . . . . . A 130 LYS HD3 . 19727 1 1376 . 1 1 130 130 LYS HE2 H 1 2.810 0.025 . . . . . A 130 LYS HE2 . 19727 1 1377 . 1 1 130 130 LYS HE3 H 1 2.690 0.025 . . . . . A 130 LYS HE3 . 19727 1 1378 . 1 1 130 130 LYS CA C 13 57.790 0.4 . . . . . A 130 LYS CA . 19727 1 1379 . 1 1 130 130 LYS CB C 13 33.020 0.4 . . . . . A 130 LYS CB . 19727 1 1380 . 1 1 130 130 LYS CG C 13 25.630 0.4 . . . . . A 130 LYS CG . 19727 1 1381 . 1 1 130 130 LYS CD C 13 29.560 0.4 . . . . . A 130 LYS CD . 19727 1 1382 . 1 1 130 130 LYS CE C 13 42.580 0.4 . . . . . A 130 LYS CE . 19727 1 1383 . 1 1 130 130 LYS N N 15 123.147 0.4 . . . . . A 130 LYS N . 19727 1 1384 . 1 1 131 131 ASP H H 1 8.135 0.025 . . . . . A 131 ASP H . 19727 1 1385 . 1 1 131 131 ASP HA H 1 4.500 0.025 . . . . . A 131 ASP HA . 19727 1 1386 . 1 1 131 131 ASP HB2 H 1 2.230 0.025 . . . . . A 131 ASP HB2 . 19727 1 1387 . 1 1 131 131 ASP HB3 H 1 2.380 0.025 . . . . . A 131 ASP HB3 . 19727 1 1388 . 1 1 131 131 ASP CA C 13 57.560 0.4 . . . . . A 131 ASP CA . 19727 1 1389 . 1 1 131 131 ASP CB C 13 44.380 0.4 . . . . . A 131 ASP CB . 19727 1 1390 . 1 1 131 131 ASP N N 15 129.373 0.4 . . . . . A 131 ASP N . 19727 1 stop_ save_