data_25810 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25810 _Entry.Title ; NMR structure of the N-domain of troponin C bound to the switch region of troponin I and the covalent levosimendan analog i9. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-14 _Entry.Accession_date 2015-09-14 _Entry.Last_release_date 2016-07-20 _Entry.Original_release_date 2016-07-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; NMR structure of the N-domain of troponin C (residues 1-89) bound and attached to the switch region of troponin I (residues 144-173) by a flexible cleavable linker (TEV cleavage site, residues ENLYFQG) with the levosimendan analog i9 covalently attached to C84 of troponin C. ; _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.ORCID _Entry_author.Entry_ID 1 Sandra 'Pineda Sanabria' . E. . . 25810 2 Brian Sykes . D. . . 25810 3 Ian Robertson . M. . . 25810 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' . 25810 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25810 'calcium sensitizer' . 25810 'contraction regulation' . 25810 levosimendan . 25810 'troponin C' . 25810 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25810 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 352 25810 '15N chemical shifts' 116 25810 '19F chemical shifts' 2 25810 '1H chemical shifts' 675 25810 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 . . 2016-07-20 . original BMRB . 25810 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N7L 'BMRB Entry Tracking System' 25810 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25810 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Troponin C with covalently bound levosimendan analog i9 enhances contraction in cardiac muscle fibers ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sandra 'Pineda Sanabria' . E. . . 25810 1 2 Ian Robertson . M. . . 25810 1 3 Yin-Biao Sun . . . . 25810 1 4 Malcolm Irving . . . . 25810 1 5 Brian Sykes . D. . . 25810 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25810 _Assembly.ID 1 _Assembly.Name 'N-domain of troponin C bound to the switch region of troponin I and the covalent levosimendan analog i9' _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 . . . 25810 1 2 'CALCIUM ION' 2 $entity_CA B . no native no no . . . 25810 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 GLU 91 91 OE1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 25810 1 2 coordinate single . 1 . 1 SER 84 84 OG . 2 . 2 CA 1 1 CA . . . . . . . . . . 25810 1 3 coordinate single . 1 . 1 GLU 91 91 OE2 . 2 . 2 CA 1 1 CA . . . . . . . . . . 25810 1 4 coordinate single . 1 . 1 ASP 80 80 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 25810 1 5 coordinate single . 1 . 1 THR 86 86 O . 2 . 2 CA 1 1 CA . . . . . . . . . . 25810 1 6 coordinate single . 1 . 1 ASP 82 82 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . 25810 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25810 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MHHHHHHGGLVPRGSMDDIY KAAVEQLTEEQKNEFKAAFD IFVLGAEDGSISTKELGKVM RMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVRXM KDDSENLYFQGRRVRISADA MMQALLGARAKESLDLRAHL K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; MHHHHHHGGLVPRGSMDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVR(4J4)MKDDSENLYFQGRRVRISADAMMQALLGARAKESLDLRAHLK Residues 1 to 7 are the His tag (Auth_seq_ID -15 to -9). Residues 8 to 15 are the thrombin cleavage site (Auth_seq_ID -8 to -1). Residues 16 to 104 are the N-domain of troponin C residues 1-89 (Auth_seq_ID 1 to 89). Residues 105 to 111 are the TEV cleavage site (Auth_seq_ID 90 to 96). Residues 112 to 141 are residues 144-173 of troponin I (Auth_seq_ID 97 to 126). ; _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 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation C35S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1702.936 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -15 MET . 25810 1 2 -14 HIS . 25810 1 3 -13 HIS . 25810 1 4 -12 HIS . 25810 1 5 -11 HIS . 25810 1 6 -10 HIS . 25810 1 7 -9 HIS . 25810 1 8 -8 GLY . 25810 1 9 -7 GLY . 25810 1 10 -6 LEU . 25810 1 11 -5 VAL . 25810 1 12 -4 PRO . 25810 1 13 -3 ARG . 25810 1 14 -2 GLY . 25810 1 15 -1 SER . 25810 1 16 1 MET . 25810 1 17 2 ASP . 25810 1 18 3 ASP . 25810 1 19 4 ILE . 25810 1 20 5 TYR . 25810 1 21 6 LYS . 25810 1 22 7 ALA . 25810 1 23 8 ALA . 25810 1 24 9 VAL . 25810 1 25 10 GLU . 25810 1 26 11 GLN . 25810 1 27 12 LEU . 25810 1 28 13 THR . 25810 1 29 14 GLU . 25810 1 30 15 GLU . 25810 1 31 16 GLN . 25810 1 32 17 LYS . 25810 1 33 18 ASN . 25810 1 34 19 GLU . 25810 1 35 20 PHE . 25810 1 36 21 LYS . 25810 1 37 22 ALA . 25810 1 38 23 ALA . 25810 1 39 24 PHE . 25810 1 40 25 ASP . 25810 1 41 26 ILE . 25810 1 42 27 PHE . 25810 1 43 28 VAL . 25810 1 44 29 LEU . 25810 1 45 30 GLY . 25810 1 46 31 ALA . 25810 1 47 32 GLU . 25810 1 48 33 ASP . 25810 1 49 34 GLY . 25810 1 50 35 SER . 25810 1 51 36 ILE . 25810 1 52 37 SER . 25810 1 53 38 THR . 25810 1 54 39 LYS . 25810 1 55 40 GLU . 25810 1 56 41 LEU . 25810 1 57 42 GLY . 25810 1 58 43 LYS . 25810 1 59 44 VAL . 25810 1 60 45 MET . 25810 1 61 46 ARG . 25810 1 62 47 MET . 25810 1 63 48 LEU . 25810 1 64 49 GLY . 25810 1 65 50 GLN . 25810 1 66 51 ASN . 25810 1 67 52 PRO . 25810 1 68 53 THR . 25810 1 69 54 PRO . 25810 1 70 55 GLU . 25810 1 71 56 GLU . 25810 1 72 57 LEU . 25810 1 73 58 GLN . 25810 1 74 59 GLU . 25810 1 75 60 MET . 25810 1 76 61 ILE . 25810 1 77 62 ASP . 25810 1 78 63 GLU . 25810 1 79 64 VAL . 25810 1 80 65 ASP . 25810 1 81 66 GLU . 25810 1 82 67 ASP . 25810 1 83 68 GLY . 25810 1 84 69 SER . 25810 1 85 70 GLY . 25810 1 86 71 THR . 25810 1 87 72 VAL . 25810 1 88 73 ASP . 25810 1 89 74 PHE . 25810 1 90 75 ASP . 25810 1 91 76 GLU . 25810 1 92 77 PHE . 25810 1 93 78 LEU . 25810 1 94 79 VAL . 25810 1 95 80 MET . 25810 1 96 81 MET . 25810 1 97 82 VAL . 25810 1 98 83 ARG . 25810 1 99 84 4J4 . 25810 1 100 85 MET . 25810 1 101 86 LYS . 25810 1 102 87 ASP . 25810 1 103 88 ASP . 25810 1 104 89 SER . 25810 1 105 90 GLU . 25810 1 106 91 ASN . 25810 1 107 92 LEU . 25810 1 108 93 TYR . 25810 1 109 94 PHE . 25810 1 110 95 GLN . 25810 1 111 96 GLY . 25810 1 112 97 ARG . 25810 1 113 98 ARG . 25810 1 114 99 VAL . 25810 1 115 100 ARG . 25810 1 116 101 ILE . 25810 1 117 102 SER . 25810 1 118 103 ALA . 25810 1 119 104 ASP . 25810 1 120 105 ALA . 25810 1 121 106 MET . 25810 1 122 107 MET . 25810 1 123 108 GLN . 25810 1 124 109 ALA . 25810 1 125 110 LEU . 25810 1 126 111 LEU . 25810 1 127 112 GLY . 25810 1 128 113 ALA . 25810 1 129 114 ARG . 25810 1 130 115 ALA . 25810 1 131 116 LYS . 25810 1 132 117 GLU . 25810 1 133 118 SER . 25810 1 134 119 LEU . 25810 1 135 120 ASP . 25810 1 136 121 LEU . 25810 1 137 122 ARG . 25810 1 138 123 ALA . 25810 1 139 124 HIS . 25810 1 140 125 LEU . 25810 1 141 126 LYS . 25810 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 . MET 1 1 25810 1 . HIS 2 2 25810 1 . HIS 3 3 25810 1 . HIS 4 4 25810 1 . HIS 5 5 25810 1 . HIS 6 6 25810 1 . HIS 7 7 25810 1 . GLY 8 8 25810 1 . GLY 9 9 25810 1 . LEU 10 10 25810 1 . VAL 11 11 25810 1 . PRO 12 12 25810 1 . ARG 13 13 25810 1 . GLY 14 14 25810 1 . SER 15 15 25810 1 . MET 16 16 25810 1 . ASP 17 17 25810 1 . ASP 18 18 25810 1 . ILE 19 19 25810 1 . TYR 20 20 25810 1 . LYS 21 21 25810 1 . ALA 22 22 25810 1 . ALA 23 23 25810 1 . VAL 24 24 25810 1 . GLU 25 25 25810 1 . GLN 26 26 25810 1 . LEU 27 27 25810 1 . THR 28 28 25810 1 . GLU 29 29 25810 1 . GLU 30 30 25810 1 . GLN 31 31 25810 1 . LYS 32 32 25810 1 . ASN 33 33 25810 1 . GLU 34 34 25810 1 . PHE 35 35 25810 1 . LYS 36 36 25810 1 . ALA 37 37 25810 1 . ALA 38 38 25810 1 . PHE 39 39 25810 1 . ASP 40 40 25810 1 . ILE 41 41 25810 1 . PHE 42 42 25810 1 . VAL 43 43 25810 1 . LEU 44 44 25810 1 . GLY 45 45 25810 1 . ALA 46 46 25810 1 . GLU 47 47 25810 1 . ASP 48 48 25810 1 . GLY 49 49 25810 1 . SER 50 50 25810 1 . ILE 51 51 25810 1 . SER 52 52 25810 1 . THR 53 53 25810 1 . LYS 54 54 25810 1 . GLU 55 55 25810 1 . LEU 56 56 25810 1 . GLY 57 57 25810 1 . LYS 58 58 25810 1 . VAL 59 59 25810 1 . MET 60 60 25810 1 . ARG 61 61 25810 1 . MET 62 62 25810 1 . LEU 63 63 25810 1 . GLY 64 64 25810 1 . GLN 65 65 25810 1 . ASN 66 66 25810 1 . PRO 67 67 25810 1 . THR 68 68 25810 1 . PRO 69 69 25810 1 . GLU 70 70 25810 1 . GLU 71 71 25810 1 . LEU 72 72 25810 1 . GLN 73 73 25810 1 . GLU 74 74 25810 1 . MET 75 75 25810 1 . ILE 76 76 25810 1 . ASP 77 77 25810 1 . GLU 78 78 25810 1 . VAL 79 79 25810 1 . ASP 80 80 25810 1 . GLU 81 81 25810 1 . ASP 82 82 25810 1 . GLY 83 83 25810 1 . SER 84 84 25810 1 . GLY 85 85 25810 1 . THR 86 86 25810 1 . VAL 87 87 25810 1 . ASP 88 88 25810 1 . PHE 89 89 25810 1 . ASP 90 90 25810 1 . GLU 91 91 25810 1 . PHE 92 92 25810 1 . LEU 93 93 25810 1 . VAL 94 94 25810 1 . MET 95 95 25810 1 . MET 96 96 25810 1 . VAL 97 97 25810 1 . ARG 98 98 25810 1 . 4J4 99 99 25810 1 . MET 100 100 25810 1 . LYS 101 101 25810 1 . ASP 102 102 25810 1 . ASP 103 103 25810 1 . SER 104 104 25810 1 . GLU 105 105 25810 1 . ASN 106 106 25810 1 . LEU 107 107 25810 1 . TYR 108 108 25810 1 . PHE 109 109 25810 1 . GLN 110 110 25810 1 . GLY 111 111 25810 1 . ARG 112 112 25810 1 . ARG 113 113 25810 1 . VAL 114 114 25810 1 . ARG 115 115 25810 1 . ILE 116 116 25810 1 . SER 117 117 25810 1 . ALA 118 118 25810 1 . ASP 119 119 25810 1 . ALA 120 120 25810 1 . MET 121 121 25810 1 . MET 122 122 25810 1 . GLN 123 123 25810 1 . ALA 124 124 25810 1 . LEU 125 125 25810 1 . LEU 126 126 25810 1 . GLY 127 127 25810 1 . ALA 128 128 25810 1 . ARG 129 129 25810 1 . ALA 130 130 25810 1 . LYS 131 131 25810 1 . GLU 132 132 25810 1 . SER 133 133 25810 1 . LEU 134 134 25810 1 . ASP 135 135 25810 1 . LEU 136 136 25810 1 . ARG 137 137 25810 1 . ALA 138 138 25810 1 . HIS 139 139 25810 1 . LEU 140 140 25810 1 . LYS 141 141 25810 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25810 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 40.078 _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 'CALCIUM ION' BMRB 25810 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 25810 2 CA 'Three letter code' 25810 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 CA $chem_comp_CA 25810 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 25810 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'no natural source' . 'Escherichia coli' . . . . . Escherichia coli . . . . . . . . . . . TNNC1 . 25810 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 25810 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET3 . . . 25810 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 25810 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _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 . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 no _Chem_comp.Model_coordinates_db_code . _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 25810 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25810 CA [Ca++] SMILES CACTVS 3.341 25810 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25810 CA [Ca+2] SMILES ACDLabs 10.04 25810 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25810 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25810 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 25810 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25810 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25810 CA stop_ save_ save_chem_comp_4J4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4J4 _Chem_comp.Entry_ID 25810 _Chem_comp.ID 4J4 _Chem_comp.Provenance PDB _Chem_comp.Name S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 4J4 _Chem_comp.PDB_code 4J4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-09-18 _Chem_comp.Modified_date 2015-09-18 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4J4 _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 26 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/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 CYS _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H18 F2 N2 O3 S' _Chem_comp.Formula_weight 380.409 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N7L _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 ; InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1 ; InChI InChI 1.03 25810 4J4 NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F SMILES ACDLabs 12.01 25810 4J4 N[C@@H](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O SMILES_CANONICAL CACTVS 3.385 25810 4J4 N[CH](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O SMILES CACTVS 3.385 25810 4J4 OVDOQIXQRGSAFH-INIZCTEOSA-N InChIKey InChI 1.03 25810 4J4 c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F)F SMILES 'OpenEye OEToolkits' 1.7.6 25810 4J4 c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c2ccc(cc2F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25810 4J4 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 '(2R)-2-azanyl-3-[2-[[4-[2,4-bis(fluoranyl)phenyl]phenyl]methylamino]-2-oxidanylidene-ethyl]sulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25810 4J4 S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine 'SYSTEMATIC NAME' ACDLabs 12.01 25810 4J4 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 N N N N . N . . N 0 . . . 1 no no . . . . -12.566 . -18.658 . -7.213 . 7.773 0.753 -0.977 1 . 25810 4J4 CA CA CA CA . C . . R 0 . . . 1 no no . . . . -13.765 . -18.596 . -8.031 . 7.508 -0.295 0.018 2 . 25810 4J4 C C C C . C . . N 0 . . . 1 no no . . . . -14.875 . -17.841 . -7.310 . 8.397 -1.481 -0.254 3 . 25810 4J4 O O O O . O . . N 0 . . . 1 no no . . . . -15.679 . -17.158 . -7.940 . 8.896 -1.626 -1.345 4 . 25810 4J4 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -14.233 . -20.013 . -8.363 . 6.043 -0.725 -0.072 5 . 25810 4J4 CAP CAP CAP CAP . C . . N 0 . . . 1 no no . . . . -17.978 . -22.620 . -11.212 . -0.023 1.848 0.535 6 . 25810 4J4 CAQ CAQ CAQ CAQ . C . . N 0 . . . 1 yes no . . . . -16.806 . -23.311 . -11.493 . -1.409 1.269 0.411 7 . 25810 4J4 CAS CAS CAS CAS . C . . N 0 . . . 1 yes no . . . . -14.556 . -23.932 . -10.902 . -3.306 0.208 1.416 8 . 25810 4J4 CAR CAR CAR CAR . C . . N 0 . . . 1 yes no . . . . -15.735 . -23.259 . -10.607 . -2.037 0.741 1.524 9 . 25810 4J4 CAM CAM CAM CAM . C . . N 0 . . . 1 no no . . . . -16.697 . -19.442 . -9.526 . 3.305 0.005 0.105 10 . 25810 4J4 CAL CAL CAL CAL . C . . N 0 . . . 1 yes no . . . . -11.991 . -27.375 . -12.380 . -6.863 -2.161 0.452 11 . 25810 4J4 CAN CAN CAN CAN . C . . N 0 . . . 1 no no . . . . -16.844 . -20.524 . -10.599 . 2.284 1.086 0.353 12 . 25810 4J4 OAF OAF OAF OAF . O . . N 0 . . . 1 no no . . . . -16.238 . -20.446 . -11.666 . 2.647 2.216 0.605 13 . 25810 4J4 SG SG SG SG . S . . N 0 . . . 1 no no . . . . -15.996 . -20.174 . -8.003 . 4.973 0.703 0.254 14 . 25810 4J4 NAO NAO NAO NAO . N . . N 0 . . . 1 no no . . . . -17.692 . -21.515 . -10.287 . 0.969 0.798 0.294 15 . 25810 4J4 CAG CAG CAG CAG . C . . N 0 . . . 1 yes no . . . . -16.700 . -24.042 . -12.671 . -2.050 1.273 -0.815 16 . 25810 4J4 CAH CAH CAH CAH . C . . N 0 . . . 1 yes no . . . . -15.523 . -24.719 . -12.963 . -3.319 0.744 -0.934 17 . 25810 4J4 CAI CAI CAI CAI . C . . N 0 . . . 1 yes no . . . . -14.451 . -24.662 . -12.080 . -3.954 0.205 0.183 18 . 25810 4J4 CAJ CAJ CAJ CAJ . C . . N 0 . . . 1 yes no . . . . -13.273 . -25.338 . -12.378 . -5.318 -0.366 0.060 19 . 25810 4J4 CAB CAB CAB CAB . C . . N 0 . . . 1 yes no . . . . -12.298 . -24.723 . -13.153 . -6.329 0.365 -0.566 20 . 25810 4J4 FAA FAA FAA FAA . F . . N 0 . . . 1 no no . . . . -12.438 . -23.419 . -13.515 . -6.069 1.594 -1.062 21 . 25810 4J4 CAC CAC CAC CAC . C . . N 0 . . . 1 yes no . . . . -11.173 . -25.437 . -13.550 . -7.598 -0.172 -0.677 22 . 25810 4J4 CAD CAD CAD CAD . C . . N 0 . . . 1 yes no . . . . -11.020 . -26.764 . -13.165 . -7.865 -1.433 -0.169 23 . 25810 4J4 FAE FAE FAE FAE . F . . N 0 . . . 1 no no . . . . -9.944 . -27.478 . -13.592 . -9.106 -1.955 -0.281 24 . 25810 4J4 CAK CAK CAK CAK . C . . N 0 . . . 1 yes no . . . . -13.119 . -26.663 . -11.988 . -5.593 -1.633 0.569 25 . 25810 4J4 H H H H . H . . N 0 . . . 1 no no . . . . -11.852 . -19.157 . -7.704 . 8.717 1.099 -0.895 26 . 25810 4J4 H1 H1 H1 H1 . H . . N 0 . . . 1 no yes . . . . -12.249 . -17.730 . -7.016 . 7.591 0.419 -1.911 27 . 25810 4J4 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -13.540 . -18.073 . -8.972 . 7.713 0.091 1.016 28 . 25810 4J4 HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . -14.058 . -20.215 . -9.430 . 5.838 -1.112 -1.071 29 . 25810 4J4 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -13.669 . -20.736 . -7.756 . 5.846 -1.503 0.665 30 . 25810 4J4 HAP HAP HAP HAP . H . . N 0 . . . 1 no no . . . . -18.397 . -22.216 . -12.145 . 0.105 2.644 -0.199 31 . 25810 4J4 HAQ HAQ HAQ HAQ . H . . N 0 . . . 1 no no . . . . -18.704 . -23.305 . -10.750 . 0.113 2.253 1.538 32 . 25810 4J4 HAS HAS HAS HAS . H . . N 0 . . . 1 no no . . . . -13.722 . -23.888 . -10.217 . -3.795 -0.204 2.286 33 . 25810 4J4 HAR HAR HAR HAR . H . . N 0 . . . 1 no no . . . . -15.820 . -22.695 . -9.690 . -1.533 0.744 2.480 34 . 25810 4J4 HAM HAM HAM HAM . H . . N 0 . . . 1 no no . . . . -16.026 . -18.651 . -9.894 . 3.177 -0.790 0.838 35 . 25810 4J4 HAN HAN HAN HAN . H . . N 0 . . . 1 no no . . . . -17.684 . -19.011 . -9.304 . 3.169 -0.399 -0.898 36 . 25810 4J4 HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . -11.869 . -28.404 . -12.074 . -7.077 -3.142 0.850 37 . 25810 4J4 HAO HAO HAO HAO . H . . N 0 . . . 1 no no . . . . -18.145 . -21.501 . -9.395 . 0.679 -0.106 0.091 38 . 25810 4J4 HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . -17.532 . -24.083 . -13.358 . -1.556 1.691 -1.680 39 . 25810 4J4 HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . -15.441 . -25.290 . -13.876 . -3.819 0.747 -1.892 40 . 25810 4J4 HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -10.418 . -24.961 . -14.158 . -8.382 0.391 -1.161 41 . 25810 4J4 HAK HAK HAK HAK . H . . N 0 . . . 1 no no . . . . -13.875 . -27.139 . -11.381 . -4.814 -2.202 1.054 42 . 25810 4J4 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 8.635 -2.378 0.717 43 . 25810 4J4 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 9.212 -3.122 0.495 44 . 25810 4J4 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 N CA no N 1 . 25810 4J4 2 . SING CA C no N 2 . 25810 4J4 3 . SING CA CB no N 3 . 25810 4J4 4 . DOUB C O no N 4 . 25810 4J4 5 . SING CB SG no N 5 . 25810 4J4 6 . SING CAP CAQ no N 6 . 25810 4J4 7 . SING CAP NAO no N 7 . 25810 4J4 8 . DOUB CAQ CAR yes N 8 . 25810 4J4 9 . SING CAQ CAG yes N 9 . 25810 4J4 10 . SING CAS CAR yes N 10 . 25810 4J4 11 . DOUB CAS CAI yes N 11 . 25810 4J4 12 . SING CAM CAN no N 12 . 25810 4J4 13 . SING CAM SG no N 13 . 25810 4J4 14 . DOUB CAL CAD yes N 14 . 25810 4J4 15 . SING CAL CAK yes N 15 . 25810 4J4 16 . DOUB CAN OAF no N 16 . 25810 4J4 17 . SING CAN NAO no N 17 . 25810 4J4 18 . DOUB CAG CAH yes N 18 . 25810 4J4 19 . SING CAH CAI yes N 19 . 25810 4J4 20 . SING CAI CAJ no N 20 . 25810 4J4 21 . SING CAJ CAB yes N 21 . 25810 4J4 22 . DOUB CAJ CAK yes N 22 . 25810 4J4 23 . SING CAB FAA no N 23 . 25810 4J4 24 . DOUB CAB CAC yes N 24 . 25810 4J4 25 . SING CAC CAD yes N 25 . 25810 4J4 26 . SING CAD FAE no N 26 . 25810 4J4 27 . SING N H no N 27 . 25810 4J4 28 . SING N H1 no N 28 . 25810 4J4 29 . SING CA HA no N 29 . 25810 4J4 30 . SING CB HB1 no N 30 . 25810 4J4 31 . SING CB HB2 no N 31 . 25810 4J4 32 . SING CAP HAP no N 32 . 25810 4J4 33 . SING CAP HAQ no N 33 . 25810 4J4 34 . SING CAS HAS no N 34 . 25810 4J4 35 . SING CAR HAR no N 35 . 25810 4J4 36 . SING CAM HAM no N 36 . 25810 4J4 37 . SING CAM HAN no N 37 . 25810 4J4 38 . SING CAL HAL no N 38 . 25810 4J4 39 . SING NAO HAO no N 39 . 25810 4J4 40 . SING CAG HAG no N 40 . 25810 4J4 41 . SING CAH HAH no N 41 . 25810 4J4 42 . SING CAC HAC no N 42 . 25810 4J4 43 . SING CAK HAK no N 43 . 25810 4J4 44 . SING C OXT no N 44 . 25810 4J4 45 . SING OXT HXT no N 45 . 25810 4J4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25810 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 [U-15N] . . 1 $entity_1 . . 0.65 0.5 0.8 mM . . . . 25810 1 2 entity_2 [U-15N] . . 2 $entity_CA . . 0.65 0.5 0.8 mM . . . . 25810 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25810 1 4 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25810 1 5 'calcium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 25810 1 6 DSS '[U-99% 2H]' . . . . . . 0.25 . . mM . . . . 25810 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25810 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.65 0.5 0.8 mM . . . . 25810 2 2 entity_2 '[U-13C; U-15N]' . . 2 $entity_CA . . 0.65 0.5 0.8 mM . . . . 25810 2 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25810 2 4 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25810 2 5 'calcium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 25810 2 6 DSS '[U-99% 2H]' . . . . . . 0.25 . . mM . . . . 25810 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25810 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.65 0.5 0.8 mM . . . . 25810 3 2 entity_2 '[U-13C; U-15N]' . . 2 $entity_CA . . 0.65 0.5 0.8 mM . . . . 25810 3 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25810 3 4 imidazole '[U-99% 2H]' . . . . . . 10 . . mM . . . . 25810 3 5 'calcium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 25810 3 6 DSS '[U-99% 2H]' . . . . . . 0.25 . . mM . . . . 25810 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 25810 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.9 . pH 25810 1 pressure 1 . atm 25810 1 temperature 273 . K 25810 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25810 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25810 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25810 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25810 _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' . . 25810 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25810 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25810 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25810 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25810 3 'data analysis' 25810 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25810 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25810 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Prediction of phi and psi dihedral angles' 25810 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25810 _Software.ID 5 _Software.Name X-PLOR_NIH _Software.Version 2.35 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25810 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25810 5 'structure solution' 25810 5 stop_ save_ save_PRODRG _Software.Sf_category software _Software.Sf_framecode PRODRG _Software.Entry_ID 25810 _Software.ID 6 _Software.Name PRODRG _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'A. W. Sch ttelkopf and D. M. F. van Aalten' . . 25810 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Generation of topology and parameter files for non-standard aminoacid Ci9' 25810 6 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 25810 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25810 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25810 _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 Varian INOVA . 600 . . . 25810 1 2 spectrometer_2 Varian INOVA . 800 . . . 25810 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 25810 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 6 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 7 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 10 gnoesyChsqc_CNfilt no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25810 1 11 '2D 1H-1H NOESY CN filtered' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 1 13 '2D 1H-19F HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25810 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 25810 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '19F chemichal shift deposited referenced relative to trifluoroacetic acid (TFA)' 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25810 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25810 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25810 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_cChimera-i9 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cChimera-i9 _Assigned_chem_shift_list.Entry_ID 25810 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err 0.3 _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' . . . 25810 1 2 '2D 1H-13C HSQC' . . . 25810 1 3 '3D HNCACB' . . . 25810 1 4 '3D CBCA(CO)NH' . . . 25810 1 5 '3D HNHA' . . . 25810 1 6 '3D H(CCO)NH' . . . 25810 1 7 '3D C(CO)NH' . . . 25810 1 8 '3D 1H-15N NOESY' . . . 25810 1 9 '3D 1H-13C NOESY aliphatic' . . . 25810 1 10 gnoesyChsqc_CNfilt . . . 25810 1 11 '2D 1H-1H NOESY CN filtered' . . . 25810 1 13 '2D 1H-19F HMQC' . . . 25810 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 3 3 HIS CB C 13 29.7452 0.0000 . 1 . . . C -13 HIS CB . 25810 1 2 . 1 1 7 7 HIS HB2 H 1 3.1495 0.0000 . 2 . . . C -9 HIS HB2 . 25810 1 3 . 1 1 7 7 HIS CB C 13 30.5767 0.0972 . 1 . . . C -9 HIS CB . 25810 1 4 . 1 1 8 8 GLY H H 1 8.4299 0.0146 . 1 . . . . -8 GLY HN . 25810 1 5 . 1 1 8 8 GLY HA2 H 1 3.9722 0.0000 . 2 . . . . -8 GLY HA2 . 25810 1 6 . 1 1 8 8 GLY CA C 13 45.5443 0.0300 . 1 . . . . -8 GLY CA . 25810 1 7 . 1 1 8 8 GLY N N 15 109.6664 0.0000 . 1 . . . . -8 GLY N . 25810 1 8 . 1 1 9 9 GLY H H 1 8.3298 0.0025 . 1 . . . C -7 GLY H . 25810 1 9 . 1 1 9 9 GLY HA2 H 1 3.9633 0.0057 . 2 . . . C -7 GLY HA2 . 25810 1 10 . 1 1 9 9 GLY CA C 13 45.1838 0.0448 . 1 . . . C -7 GLY CA . 25810 1 11 . 1 1 9 9 GLY N N 15 108.8184 0.0861 . 1 . . . C -7 GLY N . 25810 1 12 . 1 1 10 10 LEU H H 1 8.1212 0.0131 . 1 . . . . -6 LEU HN . 25810 1 13 . 1 1 10 10 LEU HA H 1 4.3456 0.0099 . 1 . . . . -6 LEU HA . 25810 1 14 . 1 1 10 10 LEU HB2 H 1 1.5854 0.0078 . 2 . . . . -6 LEU HB2 . 25810 1 15 . 1 1 10 10 LEU HD11 H 1 0.8639 0.0000 . 2 . . . . -6 LEU HD11 . 25810 1 16 . 1 1 10 10 LEU HD12 H 1 0.8639 0.0000 . 2 . . . . -6 LEU HD11 . 25810 1 17 . 1 1 10 10 LEU HD13 H 1 0.8639 0.0000 . 2 . . . . -6 LEU HD11 . 25810 1 18 . 1 1 10 10 LEU HD21 H 1 0.8379 0.0000 . 2 . . . . -6 LEU HD21 . 25810 1 19 . 1 1 10 10 LEU HD22 H 1 0.8379 0.0000 . 2 . . . . -6 LEU HD21 . 25810 1 20 . 1 1 10 10 LEU HD23 H 1 0.8379 0.0000 . 2 . . . . -6 LEU HD21 . 25810 1 21 . 1 1 10 10 LEU CA C 13 55.3344 0.0163 . 1 . . . . -6 LEU CA . 25810 1 22 . 1 1 10 10 LEU CB C 13 42.5011 0.0762 . 1 . . . . -6 LEU CB . 25810 1 23 . 1 1 10 10 LEU CG C 13 27.2460 0.0000 . 1 . . . . -6 LEU CG . 25810 1 24 . 1 1 10 10 LEU CD1 C 13 24.9321 0.0068 . 2 . . . . -6 LEU CD1 . 25810 1 25 . 1 1 10 10 LEU CD2 C 13 23.8414 0.0000 . 2 . . . . -6 LEU CD2 . 25810 1 26 . 1 1 10 10 LEU N N 15 121.7114 0.0681 . 1 . . . . -6 LEU N . 25810 1 27 . 1 1 11 11 VAL H H 1 8.0416 0.0057 . 1 . . . . -5 VAL HN . 25810 1 28 . 1 1 11 11 VAL HA H 1 4.3607 0.0083 . 1 . . . . -5 VAL HA . 25810 1 29 . 1 1 11 11 VAL HB H 1 2.0323 0.0047 . 1 . . . . -5 VAL HB . 25810 1 30 . 1 1 11 11 VAL HG11 H 1 0.8968 0.0114 . 2 . . . . -5 VAL HG11 . 25810 1 31 . 1 1 11 11 VAL HG12 H 1 0.8968 0.0114 . 2 . . . . -5 VAL HG11 . 25810 1 32 . 1 1 11 11 VAL HG13 H 1 0.8968 0.0114 . 2 . . . . -5 VAL HG11 . 25810 1 33 . 1 1 11 11 VAL HG21 H 1 0.8720 0.0000 . 2 . . . . -5 VAL HG21 . 25810 1 34 . 1 1 11 11 VAL HG22 H 1 0.8720 0.0000 . 2 . . . . -5 VAL HG21 . 25810 1 35 . 1 1 11 11 VAL HG23 H 1 0.8720 0.0000 . 2 . . . . -5 VAL HG21 . 25810 1 36 . 1 1 11 11 VAL CA C 13 59.7082 0.0000 . 1 . . . . -5 VAL CA . 25810 1 37 . 1 1 11 11 VAL CB C 13 32.7395 0.0193 . 1 . . . . -5 VAL CB . 25810 1 38 . 1 1 11 11 VAL CG1 C 13 21.1162 0.0000 . 2 . . . . -5 VAL CG1 . 25810 1 39 . 1 1 11 11 VAL CG2 C 13 20.3945 0.0000 . 2 . . . . -5 VAL CG2 . 25810 1 40 . 1 1 11 11 VAL N N 15 121.8947 0.0961 . 1 . . . . -5 VAL N . 25810 1 41 . 1 1 12 12 PRO HA H 1 4.3940 0.0103 . 1 . . . . -4 PRO HA . 25810 1 42 . 1 1 12 12 PRO HB3 H 1 2.2670 0.0000 . 2 . . . . -4 PRO HB3 . 25810 1 43 . 1 1 12 12 PRO HG2 H 1 1.9120 0.0000 . 2 . . . . -4 PRO HG2 . 25810 1 44 . 1 1 12 12 PRO HG3 H 1 2.0164 0.0000 . 2 . . . . -4 PRO HG3 . 25810 1 45 . 1 1 12 12 PRO HD2 H 1 3.6283 0.0121 . 2 . . . . -4 PRO HD2 . 25810 1 46 . 1 1 12 12 PRO HD3 H 1 3.8077 0.0000 . 2 . . . . -4 PRO HD3 . 25810 1 47 . 1 1 12 12 PRO CA C 13 63.1812 0.1850 . 1 . . . . -4 PRO CA . 25810 1 48 . 1 1 12 12 PRO CB C 13 32.1338 0.0034 . 1 . . . . -4 PRO CB . 25810 1 49 . 1 1 12 12 PRO CG C 13 27.4527 0.0201 . 1 . . . . -4 PRO CG . 25810 1 50 . 1 1 12 12 PRO CD C 13 51.0341 0.0176 . 1 . . . . -4 PRO CD . 25810 1 51 . 1 1 13 13 ARG H H 1 8.4800 0.0035 . 1 . . . . -3 ARG HN . 25810 1 52 . 1 1 13 13 ARG HA H 1 4.3005 0.0033 . 1 . . . . -3 ARG HA . 25810 1 53 . 1 1 13 13 ARG HB2 H 1 1.7979 0.0171 . 2 . . . . -3 ARG HB2 . 25810 1 54 . 1 1 13 13 ARG HB3 H 1 1.8533 0.0000 . 2 . . . . -3 ARG HB3 . 25810 1 55 . 1 1 13 13 ARG HD2 H 1 3.1929 0.0000 . 2 . . . . -3 ARG HD2 . 25810 1 56 . 1 1 13 13 ARG CA C 13 56.5518 0.0445 . 1 . . . . -3 ARG CA . 25810 1 57 . 1 1 13 13 ARG CB C 13 30.8880 0.0375 . 1 . . . . -3 ARG CB . 25810 1 58 . 1 1 13 13 ARG CG C 13 27.0984 0.0000 . 1 . . . . -3 ARG CG . 25810 1 59 . 1 1 13 13 ARG CD C 13 43.4565 0.0000 . 1 . . . . -3 ARG CD . 25810 1 60 . 1 1 13 13 ARG N N 15 121.8657 0.0913 . 1 . . . . -3 ARG N . 25810 1 61 . 1 1 14 14 GLY H H 1 8.5354 0.0069 . 1 . . . . -2 GLY HN . 25810 1 62 . 1 1 14 14 GLY HA2 H 1 3.8370 0.0000 . 2 . . . . -2 GLY HA2 . 25810 1 63 . 1 1 14 14 GLY HA3 H 1 4.0241 0.0081 . 2 . . . . -2 GLY HA3 . 25810 1 64 . 1 1 14 14 GLY CA C 13 45.4393 0.0282 . 1 . . . . -2 GLY CA . 25810 1 65 . 1 1 14 14 GLY N N 15 110.1664 0.1136 . 1 . . . . -2 GLY N . 25810 1 66 . 1 1 15 15 SER H H 1 8.3075 0.0058 . 1 . . . . -1 SER HN . 25810 1 67 . 1 1 15 15 SER HA H 1 4.4882 0.0000 . 1 . . . . -1 SER HA . 25810 1 68 . 1 1 15 15 SER HB2 H 1 3.9328 0.0000 . 2 . . . . -1 SER HB2 . 25810 1 69 . 1 1 15 15 SER CA C 13 58.6828 0.0834 . 1 . . . . -1 SER CA . 25810 1 70 . 1 1 15 15 SER CB C 13 63.9956 0.1506 . 1 . . . . -1 SER CB . 25810 1 71 . 1 1 15 15 SER N N 15 115.7155 0.0282 . 1 . . . . -1 SER N . 25810 1 72 . 1 1 16 16 MET H H 1 8.5528 0.0063 . 1 . . . C 1 MET H . 25810 1 73 . 1 1 16 16 MET HA H 1 4.4505 0.0189 . 1 . . . C 1 MET HA . 25810 1 74 . 1 1 16 16 MET HB2 H 1 2.0028 0.0000 . 2 . . . C 1 MET HB2 . 25810 1 75 . 1 1 16 16 MET HG2 H 1 2.5586 0.0271 . 2 . . . C 1 MET HG2 . 25810 1 76 . 1 1 16 16 MET HG3 H 1 2.5939 0.0082 . 2 . . . C 1 MET HG3 . 25810 1 77 . 1 1 16 16 MET HE1 H 1 2.0196 0.0000 . 1 . . . C 1 MET HE1 . 25810 1 78 . 1 1 16 16 MET HE2 H 1 2.0196 0.0000 . 1 . . . C 1 MET HE2 . 25810 1 79 . 1 1 16 16 MET HE3 H 1 2.0196 0.0000 . 1 . . . C 1 MET HE3 . 25810 1 80 . 1 1 16 16 MET CA C 13 55.9960 0.1134 . 1 . . . C 1 MET CA . 25810 1 81 . 1 1 16 16 MET CB C 13 32.3337 0.0401 . 1 . . . C 1 MET CB . 25810 1 82 . 1 1 16 16 MET CG C 13 32.2585 0.0132 . 1 . . . C 1 MET CG . 25810 1 83 . 1 1 16 16 MET CE C 13 17.7546 0.0000 . 1 . . . C 1 MET CE . 25810 1 84 . 1 1 16 16 MET N N 15 121.8149 0.0477 . 1 . . . C 1 MET N . 25810 1 85 . 1 1 17 17 ASP H H 1 8.1551 0.0134 . 1 . . . C 2 ASP HN . 25810 1 86 . 1 1 17 17 ASP HA H 1 4.4810 0.0104 . 1 . . . C 2 ASP HA . 25810 1 87 . 1 1 17 17 ASP HB2 H 1 2.6780 0.0213 . 2 . . . C 2 ASP HB2 . 25810 1 88 . 1 1 17 17 ASP CA C 13 56.1225 0.0240 . 1 . . . C 2 ASP CA . 25810 1 89 . 1 1 17 17 ASP CB C 13 41.1109 0.0973 . 1 . . . C 2 ASP CB . 25810 1 90 . 1 1 17 17 ASP N N 15 119.8276 0.1459 . 1 . . . C 2 ASP N . 25810 1 91 . 1 1 18 18 ASP H H 1 8.0976 0.0054 . 1 . . . C 3 ASP H . 25810 1 92 . 1 1 18 18 ASP HA H 1 4.4762 0.0074 . 1 . . . C 3 ASP HA . 25810 1 93 . 1 1 18 18 ASP HB2 H 1 2.7005 0.0088 . 2 . . . C 3 ASP HB2 . 25810 1 94 . 1 1 18 18 ASP CA C 13 56.2198 0.0162 . 1 . . . C 3 ASP CA . 25810 1 95 . 1 1 18 18 ASP CB C 13 40.9419 0.0773 . 1 . . . C 3 ASP CB . 25810 1 96 . 1 1 18 18 ASP N N 15 119.9117 0.0709 . 1 . . . C 3 ASP N . 25810 1 97 . 1 1 19 19 ILE H H 1 7.8973 0.0045 . 1 . . . C 4 ILE H . 25810 1 98 . 1 1 19 19 ILE HA H 1 3.8470 0.0074 . 1 . . . C 4 ILE HA . 25810 1 99 . 1 1 19 19 ILE HB H 1 1.7485 0.0033 . 1 . . . C 4 ILE HB . 25810 1 100 . 1 1 19 19 ILE HG12 H 1 1.1864 0.0088 . 2 . . . C 4 ILE HG12 . 25810 1 101 . 1 1 19 19 ILE HG13 H 1 1.0351 0.0049 . 2 . . . C 4 ILE HG13 . 25810 1 102 . 1 1 19 19 ILE HG21 H 1 0.6918 0.0146 . 1 . . . C 4 ILE HG21 . 25810 1 103 . 1 1 19 19 ILE HG22 H 1 0.6918 0.0146 . 1 . . . C 4 ILE HG22 . 25810 1 104 . 1 1 19 19 ILE HG23 H 1 0.6918 0.0146 . 1 . . . C 4 ILE HG23 . 25810 1 105 . 1 1 19 19 ILE HD11 H 1 0.7154 0.0000 . 1 . . . C 4 ILE HD11 . 25810 1 106 . 1 1 19 19 ILE HD12 H 1 0.7154 0.0000 . 1 . . . C 4 ILE HD12 . 25810 1 107 . 1 1 19 19 ILE HD13 H 1 0.7154 0.0000 . 1 . . . C 4 ILE HD13 . 25810 1 108 . 1 1 19 19 ILE CA C 13 63.8367 0.1439 . 1 . . . C 4 ILE CA . 25810 1 109 . 1 1 19 19 ILE CB C 13 37.7882 0.0425 . 1 . . . C 4 ILE CB . 25810 1 110 . 1 1 19 19 ILE CG1 C 13 27.6224 0.0094 . 1 . . . C 4 ILE CG1 . 25810 1 111 . 1 1 19 19 ILE CG2 C 13 17.3161 0.0162 . 1 . . . C 4 ILE CG2 . 25810 1 112 . 1 1 19 19 ILE CD1 C 13 13.0974 0.0000 . 1 . . . C 4 ILE CD1 . 25810 1 113 . 1 1 19 19 ILE N N 15 120.6170 0.0757 . 1 . . . C 4 ILE N . 25810 1 114 . 1 1 20 20 TYR H H 1 7.9613 0.0145 . 1 . . . C 5 TYR H . 25810 1 115 . 1 1 20 20 TYR HA H 1 4.3084 0.0044 . 1 . . . C 5 TYR HA . 25810 1 116 . 1 1 20 20 TYR HB2 H 1 2.9644 0.0000 . 2 . . . C 5 TYR HB2 . 25810 1 117 . 1 1 20 20 TYR HB3 H 1 3.0814 0.0000 . 2 . . . C 5 TYR HB3 . 25810 1 118 . 1 1 20 20 TYR HD1 H 1 7.0131 0.0000 . 3 . . . C 5 TYR HD1 . 25810 1 119 . 1 1 20 20 TYR CA C 13 60.2509 0.0087 . 1 . . . C 5 TYR CA . 25810 1 120 . 1 1 20 20 TYR CB C 13 37.5886 0.0467 . 1 . . . C 5 TYR CB . 25810 1 121 . 1 1 20 20 TYR N N 15 121.1163 0.1154 . 1 . . . C 5 TYR N . 25810 1 122 . 1 1 21 21 LYS H H 1 8.0082 0.0104 . 1 . . . C 6 LYS H . 25810 1 123 . 1 1 21 21 LYS HA H 1 3.9229 0.0081 . 1 . . . C 6 LYS HA . 25810 1 124 . 1 1 21 21 LYS HB2 H 1 1.8722 0.0012 . 2 . . . C 6 LYS HB2 . 25810 1 125 . 1 1 21 21 LYS HG2 H 1 1.3886 0.0000 . 2 . . . C 6 LYS HG2 . 25810 1 126 . 1 1 21 21 LYS HG3 H 1 1.5381 0.0027 . 2 . . . C 6 LYS HG3 . 25810 1 127 . 1 1 21 21 LYS HD2 H 1 1.6943 0.0147 . 2 . . . C 6 LYS HD2 . 25810 1 128 . 1 1 21 21 LYS HE2 H 1 2.9707 0.0000 . 2 . . . C 6 LYS HE2 . 25810 1 129 . 1 1 21 21 LYS CA C 13 59.5440 0.1474 . 1 . . . C 6 LYS CA . 25810 1 130 . 1 1 21 21 LYS CB C 13 32.3547 0.0700 . 1 . . . C 6 LYS CB . 25810 1 131 . 1 1 21 21 LYS CG C 13 25.4744 0.0135 . 1 . . . C 6 LYS CG . 25810 1 132 . 1 1 21 21 LYS CD C 13 29.2682 0.0694 . 1 . . . C 6 LYS CD . 25810 1 133 . 1 1 21 21 LYS CE C 13 41.1200 0.0000 . 1 . . . C 6 LYS CE . 25810 1 134 . 1 1 21 21 LYS N N 15 120.0053 0.1127 . 1 . . . C 6 LYS N . 25810 1 135 . 1 1 22 22 ALA H H 1 7.8157 0.0057 . 1 . . . C 7 ALA H . 25810 1 136 . 1 1 22 22 ALA HA H 1 4.1545 0.0031 . 1 . . . C 7 ALA HA . 25810 1 137 . 1 1 22 22 ALA HB1 H 1 1.4207 0.0050 . 1 . . . C 7 ALA HB1 . 25810 1 138 . 1 1 22 22 ALA HB2 H 1 1.4207 0.0050 . 1 . . . C 7 ALA HB2 . 25810 1 139 . 1 1 22 22 ALA HB3 H 1 1.4207 0.0050 . 1 . . . C 7 ALA HB3 . 25810 1 140 . 1 1 22 22 ALA CA C 13 54.5166 0.0255 . 1 . . . C 7 ALA CA . 25810 1 141 . 1 1 22 22 ALA CB C 13 18.0861 0.0311 . 1 . . . C 7 ALA CB . 25810 1 142 . 1 1 22 22 ALA N N 15 120.5887 0.0000 . 1 . . . C 7 ALA N . 25810 1 143 . 1 1 23 23 ALA H H 1 7.6219 0.0122 . 1 . . . C 8 ALA H . 25810 1 144 . 1 1 23 23 ALA HA H 1 4.1544 0.0070 . 1 . . . C 8 ALA HA . 25810 1 145 . 1 1 23 23 ALA HB1 H 1 1.4663 0.0059 . 1 . . . C 8 ALA HB1 . 25810 1 146 . 1 1 23 23 ALA HB2 H 1 1.4663 0.0059 . 1 . . . C 8 ALA HB2 . 25810 1 147 . 1 1 23 23 ALA HB3 H 1 1.4663 0.0059 . 1 . . . C 8 ALA HB3 . 25810 1 148 . 1 1 23 23 ALA CA C 13 54.6984 0.0467 . 1 . . . C 8 ALA CA . 25810 1 149 . 1 1 23 23 ALA CB C 13 18.4829 0.1790 . 1 . . . C 8 ALA CB . 25810 1 150 . 1 1 23 23 ALA N N 15 120.0648 0.1055 . 1 . . . C 8 ALA N . 25810 1 151 . 1 1 24 24 VAL H H 1 7.9741 0.0043 . 1 . . . C 9 VAL H . 25810 1 152 . 1 1 24 24 VAL HA H 1 3.5589 0.0026 . 1 . . . C 9 VAL HA . 25810 1 153 . 1 1 24 24 VAL HB H 1 2.1331 0.0000 . 1 . . . C 9 VAL HB . 25810 1 154 . 1 1 24 24 VAL HG11 H 1 0.9093 0.0067 . 2 . . . C 9 VAL HG11 . 25810 1 155 . 1 1 24 24 VAL HG12 H 1 0.9093 0.0067 . 2 . . . C 9 VAL HG12 . 25810 1 156 . 1 1 24 24 VAL HG13 H 1 0.9093 0.0067 . 2 . . . C 9 VAL HG13 . 25810 1 157 . 1 1 24 24 VAL HG21 H 1 0.8722 0.0000 . 2 . . . C 9 VAL HG21 . 25810 1 158 . 1 1 24 24 VAL HG22 H 1 0.8722 0.0000 . 2 . . . C 9 VAL HG22 . 25810 1 159 . 1 1 24 24 VAL HG23 H 1 0.8722 0.0000 . 2 . . . C 9 VAL HG23 . 25810 1 160 . 1 1 24 24 VAL CA C 13 66.0336 0.0840 . 1 . . . C 9 VAL CA . 25810 1 161 . 1 1 24 24 VAL CB C 13 31.6820 0.0413 . 1 . . . C 9 VAL CB . 25810 1 162 . 1 1 24 24 VAL CG1 C 13 23.1057 0.0752 . 2 . . . C 9 VAL CG1 . 25810 1 163 . 1 1 24 24 VAL CG2 C 13 21.9606 0.1267 . 2 . . . C 9 VAL CG2 . 25810 1 164 . 1 1 24 24 VAL N N 15 118.1014 0.0000 . 1 . . . C 9 VAL N . 25810 1 165 . 1 1 25 25 GLU H H 1 7.6818 0.0059 . 1 . . . C 10 GLU H . 25810 1 166 . 1 1 25 25 GLU HA H 1 4.1273 0.0110 . 1 . . . C 10 GLU HA . 25810 1 167 . 1 1 25 25 GLU HB2 H 1 2.1334 0.0045 . 2 . . . C 10 GLU HB2 . 25810 1 168 . 1 1 25 25 GLU HG2 H 1 2.3207 0.0067 . 2 . . . C 10 GLU HG2 . 25810 1 169 . 1 1 25 25 GLU HG3 H 1 2.4361 0.0240 . 2 . . . C 10 GLU HG3 . 25810 1 170 . 1 1 25 25 GLU CA C 13 58.2691 0.0624 . 1 . . . C 10 GLU CA . 25810 1 171 . 1 1 25 25 GLU CB C 13 29.5644 0.0494 . 1 . . . C 10 GLU CB . 25810 1 172 . 1 1 25 25 GLU CG C 13 36.4962 0.0380 . 1 . . . C 10 GLU CG . 25810 1 173 . 1 1 25 25 GLU N N 15 118.2170 0.0974 . 1 . . . C 10 GLU N . 25810 1 174 . 1 1 26 26 GLN H H 1 7.4042 0.0080 . 1 . . . C 11 GLN H . 25810 1 175 . 1 1 26 26 GLN HA H 1 4.3226 0.0062 . 1 . . . C 11 GLN HA . 25810 1 176 . 1 1 26 26 GLN HB2 H 1 2.0629 0.0000 . 2 . . . C 11 GLN HB2 . 25810 1 177 . 1 1 26 26 GLN HB3 H 1 2.3361 0.0046 . 2 . . . C 11 GLN HB3 . 25810 1 178 . 1 1 26 26 GLN HG2 H 1 2.4749 0.0037 . 2 . . . C 11 GLN HG2 . 25810 1 179 . 1 1 26 26 GLN HG3 H 1 2.3738 0.0000 . 2 . . . C 11 GLN HG3 . 25810 1 180 . 1 1 26 26 GLN CA C 13 55.6524 0.0674 . 1 . . . C 11 GLN CA . 25810 1 181 . 1 1 26 26 GLN CB C 13 29.4468 0.1516 . 1 . . . C 11 GLN CB . 25810 1 182 . 1 1 26 26 GLN CG C 13 34.0916 0.0748 . 1 . . . C 11 GLN CG . 25810 1 183 . 1 1 26 26 GLN N N 15 114.9035 0.0518 . 1 . . . C 11 GLN N . 25810 1 184 . 1 1 27 27 LEU H H 1 7.3543 0.0049 . 1 . . . C 12 LEU H . 25810 1 185 . 1 1 27 27 LEU HA H 1 4.5815 0.0117 . 1 . . . C 12 LEU HA . 25810 1 186 . 1 1 27 27 LEU HB2 H 1 1.5213 0.0047 . 2 . . . C 12 LEU HB2 . 25810 1 187 . 1 1 27 27 LEU HB3 H 1 1.8977 0.0012 . 2 . . . C 12 LEU HB3 . 25810 1 188 . 1 1 27 27 LEU HG H 1 2.1187 0.0000 . 1 . . . C 12 LEU HG . 25810 1 189 . 1 1 27 27 LEU HD11 H 1 0.9109 0.0019 . 2 . . . C 12 LEU HD11 . 25810 1 190 . 1 1 27 27 LEU HD12 H 1 0.9109 0.0019 . 2 . . . C 12 LEU HD12 . 25810 1 191 . 1 1 27 27 LEU HD13 H 1 0.9109 0.0019 . 2 . . . C 12 LEU HD13 . 25810 1 192 . 1 1 27 27 LEU HD21 H 1 0.9204 0.0019 . 2 . . . C 12 LEU HD21 . 25810 1 193 . 1 1 27 27 LEU HD22 H 1 0.9204 0.0019 . 2 . . . C 12 LEU HD22 . 25810 1 194 . 1 1 27 27 LEU HD23 H 1 0.9204 0.0019 . 2 . . . C 12 LEU HD23 . 25810 1 195 . 1 1 27 27 LEU CA C 13 54.9973 0.1102 . 1 . . . C 12 LEU CA . 25810 1 196 . 1 1 27 27 LEU CB C 13 43.5655 0.0464 . 1 . . . C 12 LEU CB . 25810 1 197 . 1 1 27 27 LEU CD1 C 13 23.1799 0.0000 . 2 . . . C 12 LEU CD1 . 25810 1 198 . 1 1 27 27 LEU CD2 C 13 27.3250 0.0000 . 2 . . . C 12 LEU CD2 . 25810 1 199 . 1 1 27 27 LEU N N 15 120.4673 0.0664 . 1 . . . C 12 LEU N . 25810 1 200 . 1 1 28 28 THR H H 1 8.8439 0.0068 . 1 . . . C 13 THR H . 25810 1 201 . 1 1 28 28 THR HA H 1 4.4618 0.0053 . 1 . . . C 13 THR HA . 25810 1 202 . 1 1 28 28 THR HB H 1 4.8149 0.0118 . 1 . . . C 13 THR HB . 25810 1 203 . 1 1 28 28 THR HG21 H 1 1.3822 0.0032 . 1 . . . C 13 THR HG21 . 25810 1 204 . 1 1 28 28 THR HG22 H 1 1.3822 0.0032 . 1 . . . C 13 THR HG22 . 25810 1 205 . 1 1 28 28 THR HG23 H 1 1.3822 0.0032 . 1 . . . C 13 THR HG23 . 25810 1 206 . 1 1 28 28 THR CA C 13 60.7594 0.0678 . 1 . . . C 13 THR CA . 25810 1 207 . 1 1 28 28 THR CB C 13 71.1013 0.0491 . 1 . . . C 13 THR CB . 25810 1 208 . 1 1 28 28 THR CG2 C 13 21.9933 0.0041 . 1 . . . C 13 THR CG2 . 25810 1 209 . 1 1 28 28 THR N N 15 113.4314 0.0834 . 1 . . . C 13 THR N . 25810 1 210 . 1 1 29 29 GLU H H 1 9.0126 0.0028 . 1 . . . C 14 GLU H . 25810 1 211 . 1 1 29 29 GLU HA H 1 3.9631 0.0200 . 1 . . . C 14 GLU HA . 25810 1 212 . 1 1 29 29 GLU HB2 H 1 2.0876 0.0000 . 2 . . . C 14 GLU HB2 . 25810 1 213 . 1 1 29 29 GLU HB3 H 1 2.0479 0.0186 . 2 . . . C 14 GLU HB3 . 25810 1 214 . 1 1 29 29 GLU HG2 H 1 2.3706 0.0095 . 2 . . . C 14 GLU HG2 . 25810 1 215 . 1 1 29 29 GLU CA C 13 59.8743 0.0726 . 1 . . . C 14 GLU CA . 25810 1 216 . 1 1 29 29 GLU CB C 13 29.3178 0.0267 . 1 . . . C 14 GLU CB . 25810 1 217 . 1 1 29 29 GLU CG C 13 36.0813 0.0598 . 1 . . . C 14 GLU CG . 25810 1 218 . 1 1 29 29 GLU N N 15 121.7902 0.0344 . 1 . . . C 14 GLU N . 25810 1 219 . 1 1 30 30 GLU H H 1 8.6527 0.0057 . 1 . . . C 15 GLU H . 25810 1 220 . 1 1 30 30 GLU HA H 1 4.0602 0.0142 . 1 . . . C 15 GLU HA . 25810 1 221 . 1 1 30 30 GLU HB2 H 1 1.9391 0.0106 . 2 . . . C 15 GLU HB2 . 25810 1 222 . 1 1 30 30 GLU HB3 H 1 2.0622 0.0027 . 2 . . . C 15 GLU HB3 . 25810 1 223 . 1 1 30 30 GLU HG2 H 1 2.2910 0.0000 . 2 . . . C 15 GLU HG2 . 25810 1 224 . 1 1 30 30 GLU CA C 13 60.3317 0.1060 . 1 . . . C 15 GLU CA . 25810 1 225 . 1 1 30 30 GLU CB C 13 29.1756 0.0396 . 1 . . . C 15 GLU CB . 25810 1 226 . 1 1 30 30 GLU CG C 13 36.9813 0.0000 . 1 . . . C 15 GLU CG . 25810 1 227 . 1 1 30 30 GLU N N 15 117.4947 0.0578 . 1 . . . C 15 GLU N . 25810 1 228 . 1 1 31 31 GLN H H 1 7.8393 0.0028 . 1 . . . C 16 GLN H . 25810 1 229 . 1 1 31 31 GLN HA H 1 3.8567 0.0087 . 1 . . . C 16 GLN HA . 25810 1 230 . 1 1 31 31 GLN HB2 H 1 1.7065 0.0046 . 2 . . . C 16 GLN HB2 . 25810 1 231 . 1 1 31 31 GLN HB3 H 1 2.4089 0.0000 . 2 . . . C 16 GLN HB3 . 25810 1 232 . 1 1 31 31 GLN HG2 H 1 2.2566 0.0000 . 2 . . . C 16 GLN HG2 . 25810 1 233 . 1 1 31 31 GLN HG3 H 1 2.4108 0.0019 . 2 . . . C 16 GLN HG3 . 25810 1 234 . 1 1 31 31 GLN CA C 13 58.9479 0.0309 . 1 . . . C 16 GLN CA . 25810 1 235 . 1 1 31 31 GLN CB C 13 29.7313 0.0807 . 1 . . . C 16 GLN CB . 25810 1 236 . 1 1 31 31 GLN CG C 13 34.9994 0.0000 . 1 . . . C 16 GLN CG . 25810 1 237 . 1 1 31 31 GLN N N 15 119.2052 0.0508 . 1 . . . C 16 GLN N . 25810 1 238 . 1 1 32 32 LYS H H 1 8.5388 0.0062 . 1 . . . C 17 LYS H . 25810 1 239 . 1 1 32 32 LYS HA H 1 4.0237 0.0126 . 1 . . . C 17 LYS HA . 25810 1 240 . 1 1 32 32 LYS HB2 H 1 2.0311 0.0000 . 2 . . . C 17 LYS HB2 . 25810 1 241 . 1 1 32 32 LYS HG2 H 1 1.5129 0.0046 . 2 . . . C 17 LYS HG2 . 25810 1 242 . 1 1 32 32 LYS HD2 H 1 1.7713 0.0003 . 2 . . . C 17 LYS HD2 . 25810 1 243 . 1 1 32 32 LYS CA C 13 61.6879 0.0641 . 1 . . . C 17 LYS CA . 25810 1 244 . 1 1 32 32 LYS CB C 13 32.0563 0.0077 . 1 . . . C 17 LYS CB . 25810 1 245 . 1 1 32 32 LYS CD C 13 29.4708 0.0167 . 1 . . . C 17 LYS CD . 25810 1 246 . 1 1 32 32 LYS N N 15 119.0273 0.0928 . 1 . . . C 17 LYS N . 25810 1 247 . 1 1 33 33 ASN H H 1 8.5517 0.0040 . 1 . . . C 18 ASN H . 25810 1 248 . 1 1 33 33 ASN HA H 1 4.5621 0.0048 . 1 . . . C 18 ASN HA . 25810 1 249 . 1 1 33 33 ASN HB2 H 1 2.8260 0.0012 . 2 . . . C 18 ASN HB2 . 25810 1 250 . 1 1 33 33 ASN HB3 H 1 2.9979 0.0046 . 2 . . . C 18 ASN HB3 . 25810 1 251 . 1 1 33 33 ASN CA C 13 56.1735 0.1329 . 1 . . . C 18 ASN CA . 25810 1 252 . 1 1 33 33 ASN CB C 13 37.8042 0.1068 . 1 . . . C 18 ASN CB . 25810 1 253 . 1 1 33 33 ASN N N 15 117.4283 0.0768 . 1 . . . C 18 ASN N . 25810 1 254 . 1 1 34 34 GLU H H 1 8.0116 0.0067 . 1 . . . C 19 GLU H . 25810 1 255 . 1 1 34 34 GLU HA H 1 4.2045 0.0104 . 1 . . . C 19 GLU HA . 25810 1 256 . 1 1 34 34 GLU HB2 H 1 1.9266 0.0000 . 2 . . . C 19 GLU HB2 . 25810 1 257 . 1 1 34 34 GLU HB3 H 1 2.1503 0.1844 . 2 . . . C 19 GLU HB3 . 25810 1 258 . 1 1 34 34 GLU HG2 H 1 2.1591 0.0076 . 2 . . . C 19 GLU HG2 . 25810 1 259 . 1 1 34 34 GLU HG3 H 1 2.3849 0.0027 . 2 . . . C 19 GLU HG3 . 25810 1 260 . 1 1 34 34 GLU CA C 13 59.7982 0.0736 . 1 . . . C 19 GLU CA . 25810 1 261 . 1 1 34 34 GLU CB C 13 29.4063 0.0441 . 1 . . . C 19 GLU CB . 25810 1 262 . 1 1 34 34 GLU CG C 13 36.7766 0.0879 . 1 . . . C 19 GLU CG . 25810 1 263 . 1 1 34 34 GLU N N 15 123.6105 0.0511 . 1 . . . C 19 GLU N . 25810 1 264 . 1 1 35 35 PHE H H 1 8.3201 0.0101 . 1 . . . C 20 PHE H . 25810 1 265 . 1 1 35 35 PHE HA H 1 4.8540 0.0048 . 1 . . . C 20 PHE HA . 25810 1 266 . 1 1 35 35 PHE HB2 H 1 3.4526 0.0038 . 2 . . . C 20 PHE HB2 . 25810 1 267 . 1 1 35 35 PHE CA C 13 60.7330 0.0111 . 1 . . . C 20 PHE CA . 25810 1 268 . 1 1 35 35 PHE CB C 13 38.3221 0.0206 . 1 . . . C 20 PHE CB . 25810 1 269 . 1 1 35 35 PHE N N 15 117.3573 0.0885 . 1 . . . C 20 PHE N . 25810 1 270 . 1 1 36 36 LYS H H 1 8.8636 0.0052 . 1 . . . C 21 LYS H . 25810 1 271 . 1 1 36 36 LYS HA H 1 4.0250 0.0025 . 1 . . . C 21 LYS HA . 25810 1 272 . 1 1 36 36 LYS HB2 H 1 1.7337 0.0010 . 2 . . . C 21 LYS HB2 . 25810 1 273 . 1 1 36 36 LYS HB3 H 1 2.0538 0.0016 . 2 . . . C 21 LYS HB3 . 25810 1 274 . 1 1 36 36 LYS HG2 H 1 1.1794 0.0000 . 2 . . . C 21 LYS HG2 . 25810 1 275 . 1 1 36 36 LYS HD2 H 1 0.4643 0.0037 . 2 . . . C 21 LYS HD2 . 25810 1 276 . 1 1 36 36 LYS HD3 H 1 1.5031 0.0065 . 2 . . . C 21 LYS HD3 . 25810 1 277 . 1 1 36 36 LYS CA C 13 58.6740 0.0098 . 1 . . . C 21 LYS CA . 25810 1 278 . 1 1 36 36 LYS CB C 13 31.6845 0.0746 . 1 . . . C 21 LYS CB . 25810 1 279 . 1 1 36 36 LYS CG C 13 24.3699 0.0000 . 1 . . . C 21 LYS CG . 25810 1 280 . 1 1 36 36 LYS CD C 13 27.2232 0.0449 . 1 . . . C 21 LYS CD . 25810 1 281 . 1 1 36 36 LYS N N 15 122.0635 0.0696 . 1 . . . C 21 LYS N . 25810 1 282 . 1 1 37 37 ALA H H 1 8.0087 0.0054 . 1 . . . C 22 ALA H . 25810 1 283 . 1 1 37 37 ALA HA H 1 4.2127 0.0062 . 1 . . . C 22 ALA HA . 25810 1 284 . 1 1 37 37 ALA HB1 H 1 1.5907 0.0084 . 1 . . . C 22 ALA HB1 . 25810 1 285 . 1 1 37 37 ALA HB2 H 1 1.5907 0.0084 . 1 . . . C 22 ALA HB2 . 25810 1 286 . 1 1 37 37 ALA HB3 H 1 1.5907 0.0084 . 1 . . . C 22 ALA HB3 . 25810 1 287 . 1 1 37 37 ALA CB C 13 17.7306 0.0239 . 1 . . . C 22 ALA CB . 25810 1 288 . 1 1 37 37 ALA N N 15 121.8272 0.0572 . 1 . . . C 22 ALA N . 25810 1 289 . 1 1 38 38 ALA H H 1 8.1783 0.0109 . 1 . . . C 23 ALA H . 25810 1 290 . 1 1 38 38 ALA HA H 1 4.1290 0.0062 . 1 . . . C 23 ALA HA . 25810 1 291 . 1 1 38 38 ALA HB1 H 1 1.9252 0.0049 . 1 . . . C 23 ALA HB1 . 25810 1 292 . 1 1 38 38 ALA HB2 H 1 1.9252 0.0049 . 1 . . . C 23 ALA HB2 . 25810 1 293 . 1 1 38 38 ALA HB3 H 1 1.9252 0.0049 . 1 . . . C 23 ALA HB3 . 25810 1 294 . 1 1 38 38 ALA CA C 13 55.3389 0.0000 . 1 . . . C 23 ALA CA . 25810 1 295 . 1 1 38 38 ALA CB C 13 18.9862 0.0467 . 1 . . . C 23 ALA CB . 25810 1 296 . 1 1 38 38 ALA N N 15 119.9455 0.1213 . 1 . . . C 23 ALA N . 25810 1 297 . 1 1 39 39 PHE H H 1 8.9252 0.0048 . 1 . . . C 24 PHE H . 25810 1 298 . 1 1 39 39 PHE HA H 1 3.5375 0.0000 . 1 . . . C 24 PHE HA . 25810 1 299 . 1 1 39 39 PHE HB2 H 1 2.9684 0.0000 . 2 . . . C 24 PHE HB2 . 25810 1 300 . 1 1 39 39 PHE HB3 H 1 3.2544 0.0030 . 2 . . . C 24 PHE HB3 . 25810 1 301 . 1 1 39 39 PHE CA C 13 62.4125 0.0527 . 1 . . . C 24 PHE CA . 25810 1 302 . 1 1 39 39 PHE CB C 13 39.7406 0.0880 . 1 . . . C 24 PHE CB . 25810 1 303 . 1 1 39 39 PHE N N 15 121.2753 0.0649 . 1 . . . C 24 PHE N . 25810 1 304 . 1 1 40 40 ASP H H 1 8.7137 0.0040 . 1 . . . C 25 ASP H . 25810 1 305 . 1 1 40 40 ASP HA H 1 4.2645 0.0043 . 1 . . . C 25 ASP HA . 25810 1 306 . 1 1 40 40 ASP HB2 H 1 2.5267 0.0095 . 2 . . . C 25 ASP HB2 . 25810 1 307 . 1 1 40 40 ASP HB3 H 1 2.8292 0.0093 . 2 . . . C 25 ASP HB3 . 25810 1 308 . 1 1 40 40 ASP CA C 13 57.0136 0.0706 . 1 . . . C 25 ASP CA . 25810 1 309 . 1 1 40 40 ASP CB C 13 39.8974 0.0323 . 1 . . . C 25 ASP CB . 25810 1 310 . 1 1 40 40 ASP N N 15 117.4072 0.0432 . 1 . . . C 25 ASP N . 25810 1 311 . 1 1 41 41 ILE H H 1 7.3369 0.0086 . 1 . . . C 26 ILE H . 25810 1 312 . 1 1 41 41 ILE HA H 1 3.8171 0.0016 . 1 . . . C 26 ILE HA . 25810 1 313 . 1 1 41 41 ILE HB H 1 2.0807 0.0004 . 1 . . . C 26 ILE HB . 25810 1 314 . 1 1 41 41 ILE HG12 H 1 1.3454 0.0005 . 2 . . . C 26 ILE HG12 . 25810 1 315 . 1 1 41 41 ILE HG13 H 1 1.7295 0.0029 . 2 . . . C 26 ILE HG13 . 25810 1 316 . 1 1 41 41 ILE HG21 H 1 0.8876 0.0090 . 1 . . . C 26 ILE HG21 . 25810 1 317 . 1 1 41 41 ILE HG22 H 1 0.8876 0.0090 . 1 . . . C 26 ILE HG22 . 25810 1 318 . 1 1 41 41 ILE HG23 H 1 0.8876 0.0090 . 1 . . . C 26 ILE HG23 . 25810 1 319 . 1 1 41 41 ILE HD11 H 1 0.8440 0.0000 . 1 . . . C 26 ILE HD11 . 25810 1 320 . 1 1 41 41 ILE HD12 H 1 0.8440 0.0000 . 1 . . . C 26 ILE HD12 . 25810 1 321 . 1 1 41 41 ILE HD13 H 1 0.8440 0.0000 . 1 . . . C 26 ILE HD13 . 25810 1 322 . 1 1 41 41 ILE CA C 13 63.4143 0.0000 . 1 . . . C 26 ILE CA . 25810 1 323 . 1 1 41 41 ILE CB C 13 37.4417 0.0226 . 1 . . . C 26 ILE CB . 25810 1 324 . 1 1 41 41 ILE CG1 C 13 28.4330 0.0324 . 1 . . . C 26 ILE CG1 . 25810 1 325 . 1 1 41 41 ILE CG2 C 13 17.6380 0.0000 . 1 . . . C 26 ILE CG2 . 25810 1 326 . 1 1 41 41 ILE CD1 C 13 12.5437 0.0000 . 1 . . . C 26 ILE CD1 . 25810 1 327 . 1 1 41 41 ILE N N 15 119.3197 0.0581 . 1 . . . C 26 ILE N . 25810 1 328 . 1 1 42 42 PHE H H 1 8.1390 0.0023 . 1 . . . C 27 PHE H . 25810 1 329 . 1 1 42 42 PHE HB2 H 1 2.8769 0.0168 . 2 . . . C 27 PHE HB2 . 25810 1 330 . 1 1 42 42 PHE HB3 H 1 3.1966 0.0020 . 2 . . . C 27 PHE HB3 . 25810 1 331 . 1 1 42 42 PHE HD2 H 1 7.2868 0.0000 . 3 . . . C 27 PHE HD2 . 25810 1 332 . 1 1 42 42 PHE CA C 13 60.5761 0.0000 . 1 . . . C 27 PHE CA . 25810 1 333 . 1 1 42 42 PHE CB C 13 40.6185 0.0000 . 1 . . . C 27 PHE CB . 25810 1 334 . 1 1 42 42 PHE N N 15 123.7338 0.0210 . 1 . . . C 27 PHE N . 25810 1 335 . 1 1 43 43 VAL H H 1 7.5055 0.0059 . 1 . . . C 28 VAL H . 25810 1 336 . 1 1 43 43 VAL HA H 1 4.0832 0.0060 . 1 . . . C 28 VAL HA . 25810 1 337 . 1 1 43 43 VAL HB H 1 2.0478 0.0116 . 1 . . . C 28 VAL HB . 25810 1 338 . 1 1 43 43 VAL HG11 H 1 0.0262 0.0050 . 2 . . . C 28 VAL HG11 . 25810 1 339 . 1 1 43 43 VAL HG12 H 1 0.0262 0.0050 . 2 . . . C 28 VAL HG12 . 25810 1 340 . 1 1 43 43 VAL HG13 H 1 0.0262 0.0050 . 2 . . . C 28 VAL HG13 . 25810 1 341 . 1 1 43 43 VAL HG21 H 1 0.6427 0.0038 . 2 . . . C 28 VAL HG21 . 25810 1 342 . 1 1 43 43 VAL HG22 H 1 0.6427 0.0038 . 2 . . . C 28 VAL HG22 . 25810 1 343 . 1 1 43 43 VAL HG23 H 1 0.6427 0.0038 . 2 . . . C 28 VAL HG23 . 25810 1 344 . 1 1 43 43 VAL CA C 13 61.1564 0.1089 . 1 . . . C 28 VAL CA . 25810 1 345 . 1 1 43 43 VAL CB C 13 31.3922 0.0775 . 1 . . . C 28 VAL CB . 25810 1 346 . 1 1 43 43 VAL CG1 C 13 22.0419 0.0085 . 2 . . . C 28 VAL CG1 . 25810 1 347 . 1 1 43 43 VAL CG2 C 13 18.5860 0.1324 . 2 . . . C 28 VAL CG2 . 25810 1 348 . 1 1 43 43 VAL N N 15 105.0075 0.0601 . 1 . . . C 28 VAL N . 25810 1 349 . 1 1 44 44 LEU H H 1 7.2745 0.0106 . 1 . . . C 29 LEU H . 25810 1 350 . 1 1 44 44 LEU HA H 1 4.0950 0.0000 . 1 . . . C 29 LEU HA . 25810 1 351 . 1 1 44 44 LEU HB2 H 1 1.5924 0.0003 . 2 . . . C 29 LEU HB2 . 25810 1 352 . 1 1 44 44 LEU HB3 H 1 1.7967 0.0098 . 2 . . . C 29 LEU HB3 . 25810 1 353 . 1 1 44 44 LEU HG H 1 1.8353 0.0000 . 1 . . . C 29 LEU HG . 25810 1 354 . 1 1 44 44 LEU HD11 H 1 0.9081 0.0144 . 2 . . . C 29 LEU HD11 . 25810 1 355 . 1 1 44 44 LEU HD12 H 1 0.9081 0.0144 . 2 . . . C 29 LEU HD12 . 25810 1 356 . 1 1 44 44 LEU HD13 H 1 0.9081 0.0144 . 2 . . . C 29 LEU HD13 . 25810 1 357 . 1 1 44 44 LEU HD21 H 1 0.9512 0.0000 . 2 . . . C 29 LEU HD21 . 25810 1 358 . 1 1 44 44 LEU HD22 H 1 0.9512 0.0000 . 2 . . . C 29 LEU HD22 . 25810 1 359 . 1 1 44 44 LEU HD23 H 1 0.9512 0.0000 . 2 . . . C 29 LEU HD23 . 25810 1 360 . 1 1 44 44 LEU CA C 13 57.4956 0.0089 . 1 . . . C 29 LEU CA . 25810 1 361 . 1 1 44 44 LEU CB C 13 41.5747 0.0405 . 1 . . . C 29 LEU CB . 25810 1 362 . 1 1 44 44 LEU CG C 13 26.5676 0.0000 . 1 . . . C 29 LEU CG . 25810 1 363 . 1 1 44 44 LEU CD1 C 13 24.3512 0.0000 . 2 . . . C 29 LEU CD1 . 25810 1 364 . 1 1 44 44 LEU CD2 C 13 24.9190 0.0000 . 2 . . . C 29 LEU CD2 . 25810 1 365 . 1 1 44 44 LEU N N 15 126.1750 0.0817 . 1 . . . C 29 LEU N . 25810 1 366 . 1 1 45 45 GLY H H 1 8.9495 0.0041 . 1 . . . C 30 GLY H . 25810 1 367 . 1 1 45 45 GLY HA2 H 1 3.7390 0.0073 . 2 . . . C 30 GLY HA2 . 25810 1 368 . 1 1 45 45 GLY HA3 H 1 4.1227 0.0141 . 2 . . . C 30 GLY HA3 . 25810 1 369 . 1 1 45 45 GLY CA C 13 45.5400 0.0528 . 1 . . . C 30 GLY CA . 25810 1 370 . 1 1 45 45 GLY N N 15 113.1730 0.0457 . 1 . . . C 30 GLY N . 25810 1 371 . 1 1 46 46 ALA H H 1 8.1308 0.0026 . 1 . . . C 31 ALA H . 25810 1 372 . 1 1 46 46 ALA HA H 1 4.4574 0.0011 . 1 . . . C 31 ALA HA . 25810 1 373 . 1 1 46 46 ALA HB1 H 1 1.5232 0.0038 . 1 . . . C 31 ALA HB1 . 25810 1 374 . 1 1 46 46 ALA HB2 H 1 1.5232 0.0038 . 1 . . . C 31 ALA HB2 . 25810 1 375 . 1 1 46 46 ALA HB3 H 1 1.5232 0.0038 . 1 . . . C 31 ALA HB3 . 25810 1 376 . 1 1 46 46 ALA CA C 13 52.2280 0.0075 . 1 . . . C 31 ALA CA . 25810 1 377 . 1 1 46 46 ALA CB C 13 19.9219 0.0321 . 1 . . . C 31 ALA CB . 25810 1 378 . 1 1 46 46 ALA N N 15 124.1089 0.0631 . 1 . . . C 31 ALA N . 25810 1 379 . 1 1 47 47 GLU H H 1 9.2037 0.0047 . 1 . . . C 32 GLU H . 25810 1 380 . 1 1 47 47 GLU HA H 1 4.1000 0.0083 . 1 . . . C 32 GLU HA . 25810 1 381 . 1 1 47 47 GLU HB2 H 1 2.0489 0.0012 . 2 . . . C 32 GLU HB2 . 25810 1 382 . 1 1 47 47 GLU HG2 H 1 2.3519 0.0000 . 2 . . . C 32 GLU HG2 . 25810 1 383 . 1 1 47 47 GLU CA C 13 59.0930 0.0506 . 1 . . . C 32 GLU CA . 25810 1 384 . 1 1 47 47 GLU CB C 13 29.8864 0.1186 . 1 . . . C 32 GLU CB . 25810 1 385 . 1 1 47 47 GLU CG C 13 36.3637 0.0000 . 1 . . . C 32 GLU CG . 25810 1 386 . 1 1 47 47 GLU N N 15 124.9556 0.0428 . 1 . . . C 32 GLU N . 25810 1 387 . 1 1 48 48 ASP H H 1 8.1560 0.0090 . 1 . . . C 33 ASP H . 25810 1 388 . 1 1 48 48 ASP HA H 1 4.7647 0.0035 . 1 . . . C 33 ASP HA . 25810 1 389 . 1 1 48 48 ASP HB2 H 1 2.6204 0.0087 . 2 . . . C 33 ASP HB2 . 25810 1 390 . 1 1 48 48 ASP HB3 H 1 2.9428 0.0035 . 2 . . . C 33 ASP HB3 . 25810 1 391 . 1 1 48 48 ASP CA C 13 53.0711 0.0384 . 1 . . . C 33 ASP CA . 25810 1 392 . 1 1 48 48 ASP CB C 13 41.3828 0.1299 . 1 . . . C 33 ASP CB . 25810 1 393 . 1 1 48 48 ASP N N 15 115.5441 0.0463 . 1 . . . C 33 ASP N . 25810 1 394 . 1 1 49 49 GLY H H 1 7.5818 0.0102 . 1 . . . C 34 GLY H . 25810 1 395 . 1 1 49 49 GLY HA2 H 1 3.8988 0.0000 . 2 . . . C 34 GLY HA2 . 25810 1 396 . 1 1 49 49 GLY HA3 H 1 3.9515 0.0071 . 2 . . . C 34 GLY HA3 . 25810 1 397 . 1 1 49 49 GLY CA C 13 46.7392 0.0431 . 1 . . . C 34 GLY CA . 25810 1 398 . 1 1 49 49 GLY N N 15 105.5798 0.0500 . 1 . . . C 34 GLY N . 25810 1 399 . 1 1 50 50 SER H H 1 7.5838 0.0052 . 1 . . . C 35 SER H . 25810 1 400 . 1 1 50 50 SER HA H 1 4.9596 0.0101 . 1 . . . C 35 SER HA . 25810 1 401 . 1 1 50 50 SER HB2 H 1 3.5181 0.0053 . 2 . . . C 35 SER HB2 . 25810 1 402 . 1 1 50 50 SER HB3 H 1 3.6520 0.0063 . 2 . . . C 35 SER HB3 . 25810 1 403 . 1 1 50 50 SER CA C 13 57.3901 0.0352 . 1 . . . C 35 SER CA . 25810 1 404 . 1 1 50 50 SER CB C 13 66.2396 0.0870 . 1 . . . C 35 SER CB . 25810 1 405 . 1 1 50 50 SER N N 15 113.2917 0.0609 . 1 . . . C 35 SER N . 25810 1 406 . 1 1 51 51 ILE H H 1 9.0279 0.0058 . 1 . . . C 36 ILE H . 25810 1 407 . 1 1 51 51 ILE HA H 1 3.7630 0.0035 . 1 . . . C 36 ILE HA . 25810 1 408 . 1 1 51 51 ILE HB H 1 1.9714 0.0041 . 1 . . . C 36 ILE HB . 25810 1 409 . 1 1 51 51 ILE HG21 H 1 0.8687 0.0106 . 1 . . . C 36 ILE HG21 . 25810 1 410 . 1 1 51 51 ILE HG22 H 1 0.8687 0.0106 . 1 . . . C 36 ILE HG22 . 25810 1 411 . 1 1 51 51 ILE HG23 H 1 0.8687 0.0106 . 1 . . . C 36 ILE HG23 . 25810 1 412 . 1 1 51 51 ILE HD11 H 1 0.1825 0.0163 . 1 . . . C 36 ILE HD11 . 25810 1 413 . 1 1 51 51 ILE HD12 H 1 0.1825 0.0163 . 1 . . . C 36 ILE HD12 . 25810 1 414 . 1 1 51 51 ILE HD13 H 1 0.1825 0.0163 . 1 . . . C 36 ILE HD13 . 25810 1 415 . 1 1 51 51 ILE CA C 13 63.2878 0.0000 . 1 . . . C 36 ILE CA . 25810 1 416 . 1 1 51 51 ILE CB C 13 39.6046 0.0268 . 1 . . . C 36 ILE CB . 25810 1 417 . 1 1 51 51 ILE CG1 C 13 28.3004 0.0000 . 1 . . . C 36 ILE CG1 . 25810 1 418 . 1 1 51 51 ILE CG2 C 13 18.5571 0.0879 . 1 . . . C 36 ILE CG2 . 25810 1 419 . 1 1 51 51 ILE CD1 C 13 14.5219 0.0528 . 1 . . . C 36 ILE CD1 . 25810 1 420 . 1 1 51 51 ILE N N 15 119.5128 0.0872 . 1 . . . C 36 ILE N . 25810 1 421 . 1 1 52 52 SER H H 1 9.5711 0.0076 . 1 . . . C 37 SER H . 25810 1 422 . 1 1 52 52 SER HA H 1 5.1978 0.0017 . 1 . . . C 37 SER HA . 25810 1 423 . 1 1 52 52 SER HB2 H 1 4.4088 0.1767 . 2 . . . C 37 SER HB2 . 25810 1 424 . 1 1 52 52 SER HB3 H 1 4.4259 0.1638 . 2 . . . C 37 SER HB3 . 25810 1 425 . 1 1 52 52 SER CA C 13 57.0102 0.0205 . 1 . . . C 37 SER CA . 25810 1 426 . 1 1 52 52 SER CB C 13 67.5633 0.0798 . 1 . . . C 37 SER CB . 25810 1 427 . 1 1 52 52 SER N N 15 126.1456 0.0546 . 1 . . . C 37 SER N . 25810 1 428 . 1 1 53 53 THR H H 1 8.7936 0.0038 . 1 . . . C 38 THR H . 25810 1 429 . 1 1 53 53 THR HA H 1 4.5144 0.0000 . 1 . . . C 38 THR HA . 25810 1 430 . 1 1 53 53 THR HB H 1 4.2363 0.0000 . 1 . . . C 38 THR HB . 25810 1 431 . 1 1 53 53 THR HG21 H 1 1.3045 0.0064 . 1 . . . C 38 THR HG21 . 25810 1 432 . 1 1 53 53 THR HG22 H 1 1.3045 0.0064 . 1 . . . C 38 THR HG22 . 25810 1 433 . 1 1 53 53 THR HG23 H 1 1.3045 0.0064 . 1 . . . C 38 THR HG23 . 25810 1 434 . 1 1 53 53 THR CA C 13 66.6534 0.1198 . 1 . . . C 38 THR CA . 25810 1 435 . 1 1 53 53 THR CB C 13 68.3617 0.0841 . 1 . . . C 38 THR CB . 25810 1 436 . 1 1 53 53 THR CG2 C 13 22.7968 0.0373 . 1 . . . C 38 THR CG2 . 25810 1 437 . 1 1 53 53 THR N N 15 111.0594 0.0437 . 1 . . . C 38 THR N . 25810 1 438 . 1 1 54 54 LYS H H 1 8.0440 0.0036 . 1 . . . C 39 LYS H . 25810 1 439 . 1 1 54 54 LYS HA H 1 4.0555 0.0013 . 1 . . . C 39 LYS HA . 25810 1 440 . 1 1 54 54 LYS HB2 H 1 1.7134 0.0033 . 2 . . . C 39 LYS HB2 . 25810 1 441 . 1 1 54 54 LYS HB3 H 1 1.8566 0.0001 . 2 . . . C 39 LYS HB3 . 25810 1 442 . 1 1 54 54 LYS HG2 H 1 1.3288 0.0463 . 2 . . . C 39 LYS HG2 . 25810 1 443 . 1 1 54 54 LYS HG3 H 1 1.4738 0.0124 . 2 . . . C 39 LYS HG3 . 25810 1 444 . 1 1 54 54 LYS CA C 13 59.7661 0.0556 . 1 . . . C 39 LYS CA . 25810 1 445 . 1 1 54 54 LYS CB C 13 32.2026 0.0300 . 1 . . . C 39 LYS CB . 25810 1 446 . 1 1 54 54 LYS CG C 13 24.7489 0.0186 . 1 . . . C 39 LYS CG . 25810 1 447 . 1 1 54 54 LYS CD C 13 29.3060 0.0000 . 1 . . . C 39 LYS CD . 25810 1 448 . 1 1 54 54 LYS N N 15 123.3692 0.0664 . 1 . . . C 39 LYS N . 25810 1 449 . 1 1 55 55 GLU H H 1 7.7139 0.0082 . 1 . . . C 40 GLU H . 25810 1 450 . 1 1 55 55 GLU HA H 1 4.1736 0.0008 . 1 . . . C 40 GLU HA . 25810 1 451 . 1 1 55 55 GLU HG2 H 1 2.4599 0.1024 . 2 . . . C 40 GLU HG2 . 25810 1 452 . 1 1 55 55 GLU HG3 H 1 2.5915 0.0038 . 2 . . . C 40 GLU HG3 . 25810 1 453 . 1 1 55 55 GLU CA C 13 61.2717 0.0426 . 1 . . . C 40 GLU CA . 25810 1 454 . 1 1 55 55 GLU CB C 13 30.1918 0.1124 . 1 . . . C 40 GLU CB . 25810 1 455 . 1 1 55 55 GLU CG C 13 39.0038 0.0000 . 1 . . . C 40 GLU CG . 25810 1 456 . 1 1 55 55 GLU N N 15 119.9696 0.0713 . 1 . . . C 40 GLU N . 25810 1 457 . 1 1 56 56 LEU H H 1 8.3746 0.0041 . 1 . . . C 41 LEU H . 25810 1 458 . 1 1 56 56 LEU HA H 1 4.2489 0.0008 . 1 . . . C 41 LEU HA . 25810 1 459 . 1 1 56 56 LEU HB2 H 1 1.7198 0.0050 . 2 . . . C 41 LEU HB2 . 25810 1 460 . 1 1 56 56 LEU HG H 1 1.2317 0.0000 . 1 . . . C 41 LEU HG . 25810 1 461 . 1 1 56 56 LEU HD11 H 1 0.8652 0.0000 . 2 . . . C 41 LEU HD11 . 25810 1 462 . 1 1 56 56 LEU HD12 H 1 0.8652 0.0000 . 2 . . . C 41 LEU HD12 . 25810 1 463 . 1 1 56 56 LEU HD13 H 1 0.8652 0.0000 . 2 . . . C 41 LEU HD13 . 25810 1 464 . 1 1 56 56 LEU HD21 H 1 0.5232 0.0187 . 2 . . . C 41 LEU HD21 . 25810 1 465 . 1 1 56 56 LEU HD22 H 1 0.5232 0.0187 . 2 . . . C 41 LEU HD22 . 25810 1 466 . 1 1 56 56 LEU HD23 H 1 0.5232 0.0187 . 2 . . . C 41 LEU HD23 . 25810 1 467 . 1 1 56 56 LEU CA C 13 57.8708 0.0151 . 1 . . . C 41 LEU CA . 25810 1 468 . 1 1 56 56 LEU CB C 13 42.2357 0.1238 . 1 . . . C 41 LEU CB . 25810 1 469 . 1 1 56 56 LEU CD2 C 13 22.8814 0.0129 . 2 . . . C 41 LEU CD2 . 25810 1 470 . 1 1 56 56 LEU N N 15 119.0876 0.0868 . 1 . . . C 41 LEU N . 25810 1 471 . 1 1 57 57 GLY H H 1 8.5806 0.0030 . 1 . . . C 42 GLY H . 25810 1 472 . 1 1 57 57 GLY HA2 H 1 3.4847 0.0032 . 2 . . . C 42 GLY HA2 . 25810 1 473 . 1 1 57 57 GLY HA3 H 1 3.9530 0.0077 . 2 . . . C 42 GLY HA3 . 25810 1 474 . 1 1 57 57 GLY CA C 13 48.2312 0.0276 . 1 . . . C 42 GLY CA . 25810 1 475 . 1 1 57 57 GLY N N 15 106.3111 0.0895 . 1 . . . C 42 GLY N . 25810 1 476 . 1 1 58 58 LYS H H 1 7.2928 0.0059 . 1 . . . C 43 LYS H . 25810 1 477 . 1 1 58 58 LYS HA H 1 3.9713 0.0058 . 1 . . . C 43 LYS HA . 25810 1 478 . 1 1 58 58 LYS HB2 H 1 1.9974 0.0068 . 2 . . . C 43 LYS HB2 . 25810 1 479 . 1 1 58 58 LYS HG2 H 1 1.3378 0.0001 . 2 . . . C 43 LYS HG2 . 25810 1 480 . 1 1 58 58 LYS HG3 H 1 1.6189 0.0125 . 2 . . . C 43 LYS HG3 . 25810 1 481 . 1 1 58 58 LYS HD2 H 1 1.7348 0.0093 . 2 . . . C 43 LYS HD2 . 25810 1 482 . 1 1 58 58 LYS CA C 13 60.0398 0.1423 . 1 . . . C 43 LYS CA . 25810 1 483 . 1 1 58 58 LYS CB C 13 32.3930 0.0437 . 1 . . . C 43 LYS CB . 25810 1 484 . 1 1 58 58 LYS CG C 13 25.0588 0.0172 . 1 . . . C 43 LYS CG . 25810 1 485 . 1 1 58 58 LYS CD C 13 29.4001 0.0302 . 1 . . . C 43 LYS CD . 25810 1 486 . 1 1 58 58 LYS N N 15 120.7166 0.0652 . 1 . . . C 43 LYS N . 25810 1 487 . 1 1 59 59 VAL H H 1 7.5604 0.0041 . 1 . . . C 44 VAL H . 25810 1 488 . 1 1 59 59 VAL HA H 1 3.6413 0.0054 . 1 . . . C 44 VAL HA . 25810 1 489 . 1 1 59 59 VAL HB H 1 1.7144 0.0000 . 1 . . . C 44 VAL HB . 25810 1 490 . 1 1 59 59 VAL HG11 H 1 0.5006 0.0258 . 2 . . . C 44 VAL HG11 . 25810 1 491 . 1 1 59 59 VAL HG12 H 1 0.5006 0.0258 . 2 . . . C 44 VAL HG12 . 25810 1 492 . 1 1 59 59 VAL HG13 H 1 0.5006 0.0258 . 2 . . . C 44 VAL HG13 . 25810 1 493 . 1 1 59 59 VAL HG21 H 1 0.3520 0.0157 . 2 . . . C 44 VAL HG21 . 25810 1 494 . 1 1 59 59 VAL HG22 H 1 0.3520 0.0157 . 2 . . . C 44 VAL HG22 . 25810 1 495 . 1 1 59 59 VAL HG23 H 1 0.3520 0.0157 . 2 . . . C 44 VAL HG23 . 25810 1 496 . 1 1 59 59 VAL CA C 13 66.4438 0.0675 . 1 . . . C 44 VAL CA . 25810 1 497 . 1 1 59 59 VAL CB C 13 32.0563 0.0159 . 1 . . . C 44 VAL CB . 25810 1 498 . 1 1 59 59 VAL CG1 C 13 20.6866 0.0267 . 2 . . . C 44 VAL CG1 . 25810 1 499 . 1 1 59 59 VAL CG2 C 13 23.1679 0.0966 . 2 . . . C 44 VAL CG2 . 25810 1 500 . 1 1 59 59 VAL N N 15 119.8842 0.0599 . 1 . . . C 44 VAL N . 25810 1 501 . 1 1 60 60 MET H H 1 8.5748 0.0060 . 1 . . . C 45 MET H . 25810 1 502 . 1 1 60 60 MET HA H 1 4.1790 0.0098 . 1 . . . C 45 MET HA . 25810 1 503 . 1 1 60 60 MET HB2 H 1 1.4337 0.0000 . 2 . . . C 45 MET HB2 . 25810 1 504 . 1 1 60 60 MET HB3 H 1 2.1529 0.0053 . 2 . . . C 45 MET HB3 . 25810 1 505 . 1 1 60 60 MET HG3 H 1 2.4110 0.0010 . 2 . . . C 45 MET HG3 . 25810 1 506 . 1 1 60 60 MET HE1 H 1 1.7173 0.0180 . 1 . . . C 45 MET HE1 . 25810 1 507 . 1 1 60 60 MET HE2 H 1 1.7173 0.0180 . 1 . . . C 45 MET HE2 . 25810 1 508 . 1 1 60 60 MET HE3 H 1 1.7173 0.0180 . 1 . . . C 45 MET HE3 . 25810 1 509 . 1 1 60 60 MET CA C 13 57.9343 0.0734 . 1 . . . C 45 MET CA . 25810 1 510 . 1 1 60 60 MET CB C 13 31.4074 0.0000 . 1 . . . C 45 MET CB . 25810 1 511 . 1 1 60 60 MET CG C 13 33.7090 0.0000 . 1 . . . C 45 MET CG . 25810 1 512 . 1 1 60 60 MET CE C 13 18.3967 0.1505 . 1 . . . C 45 MET CE . 25810 1 513 . 1 1 60 60 MET N N 15 117.2561 0.0839 . 1 . . . C 45 MET N . 25810 1 514 . 1 1 61 61 ARG H H 1 8.0803 0.0081 . 1 . . . C 46 ARG H . 25810 1 515 . 1 1 61 61 ARG HA H 1 4.5941 0.0052 . 1 . . . C 46 ARG HA . 25810 1 516 . 1 1 61 61 ARG HB2 H 1 1.8978 0.0021 . 2 . . . C 46 ARG HB2 . 25810 1 517 . 1 1 61 61 ARG HG2 H 1 1.7450 0.0000 . 2 . . . C 46 ARG HG2 . 25810 1 518 . 1 1 61 61 ARG HG3 H 1 1.8935 0.0064 . 2 . . . C 46 ARG HG3 . 25810 1 519 . 1 1 61 61 ARG HD2 H 1 3.2140 0.0102 . 2 . . . C 46 ARG HD2 . 25810 1 520 . 1 1 61 61 ARG CA C 13 59.4230 0.0658 . 1 . . . C 46 ARG CA . 25810 1 521 . 1 1 61 61 ARG CB C 13 29.8604 0.1149 . 1 . . . C 46 ARG CB . 25810 1 522 . 1 1 61 61 ARG CG C 13 28.5448 0.0236 . 1 . . . C 46 ARG CG . 25810 1 523 . 1 1 61 61 ARG CD C 13 43.5028 0.0000 . 1 . . . C 46 ARG CD . 25810 1 524 . 1 1 61 61 ARG N N 15 118.6516 0.0664 . 1 . . . C 46 ARG N . 25810 1 525 . 1 1 62 62 MET H H 1 7.8635 0.0068 . 1 . . . C 47 MET H . 25810 1 526 . 1 1 62 62 MET HA H 1 4.1793 0.0062 . 1 . . . C 47 MET HA . 25810 1 527 . 1 1 62 62 MET HB2 H 1 2.2593 0.0036 . 2 . . . C 47 MET HB2 . 25810 1 528 . 1 1 62 62 MET HB3 H 1 2.3675 0.0067 . 2 . . . C 47 MET HB3 . 25810 1 529 . 1 1 62 62 MET HG2 H 1 2.6461 0.0210 . 2 . . . C 47 MET HG2 . 25810 1 530 . 1 1 62 62 MET HG3 H 1 2.7201 0.0026 . 2 . . . C 47 MET HG3 . 25810 1 531 . 1 1 62 62 MET HE1 H 1 1.9834 0.0000 . 1 . . . C 47 MET HE1 . 25810 1 532 . 1 1 62 62 MET HE2 H 1 1.9834 0.0000 . 1 . . . C 47 MET HE2 . 25810 1 533 . 1 1 62 62 MET HE3 H 1 1.9834 0.0000 . 1 . . . C 47 MET HE3 . 25810 1 534 . 1 1 62 62 MET CA C 13 59.1783 0.0527 . 1 . . . C 47 MET CA . 25810 1 535 . 1 1 62 62 MET CB C 13 32.6686 0.0457 . 1 . . . C 47 MET CB . 25810 1 536 . 1 1 62 62 MET CG C 13 31.6067 0.0354 . 1 . . . C 47 MET CG . 25810 1 537 . 1 1 62 62 MET CE C 13 16.6880 0.0000 . 1 . . . C 47 MET CE . 25810 1 538 . 1 1 62 62 MET N N 15 122.6324 0.0583 . 1 . . . C 47 MET N . 25810 1 539 . 1 1 63 63 LEU H H 1 7.4851 0.0050 . 1 . . . C 48 LEU H . 25810 1 540 . 1 1 63 63 LEU HA H 1 4.3625 0.0060 . 1 . . . C 48 LEU HA . 25810 1 541 . 1 1 63 63 LEU HB2 H 1 1.8266 0.0193 . 2 . . . C 48 LEU HB2 . 25810 1 542 . 1 1 63 63 LEU HB3 H 1 1.8795 0.0000 . 2 . . . C 48 LEU HB3 . 25810 1 543 . 1 1 63 63 LEU HG H 1 1.7863 0.0000 . 1 . . . C 48 LEU HG . 25810 1 544 . 1 1 63 63 LEU HD11 H 1 0.7989 0.0154 . 2 . . . C 48 LEU HD11 . 25810 1 545 . 1 1 63 63 LEU HD12 H 1 0.7989 0.0154 . 2 . . . C 48 LEU HD12 . 25810 1 546 . 1 1 63 63 LEU HD13 H 1 0.7989 0.0154 . 2 . . . C 48 LEU HD13 . 25810 1 547 . 1 1 63 63 LEU CA C 13 54.5379 0.1001 . 1 . . . C 48 LEU CA . 25810 1 548 . 1 1 63 63 LEU CB C 13 41.8178 0.0203 . 1 . . . C 48 LEU CB . 25810 1 549 . 1 1 63 63 LEU CG C 13 26.5815 0.0000 . 1 . . . C 48 LEU CG . 25810 1 550 . 1 1 63 63 LEU CD1 C 13 26.4800 0.0000 . 2 . . . C 48 LEU CD1 . 25810 1 551 . 1 1 63 63 LEU N N 15 117.8838 0.0443 . 1 . . . C 48 LEU N . 25810 1 552 . 1 1 64 64 GLY H H 1 7.8842 0.0066 . 1 . . . C 49 GLY H . 25810 1 553 . 1 1 64 64 GLY HA2 H 1 3.8193 0.0057 . 2 . . . C 49 GLY HA2 . 25810 1 554 . 1 1 64 64 GLY HA3 H 1 4.1716 0.0037 . 2 . . . C 49 GLY HA3 . 25810 1 555 . 1 1 64 64 GLY CA C 13 45.9634 0.0400 . 1 . . . C 49 GLY CA . 25810 1 556 . 1 1 64 64 GLY N N 15 107.9120 0.0493 . 1 . . . C 49 GLY N . 25810 1 557 . 1 1 65 65 GLN H H 1 8.0962 0.0061 . 1 . . . C 50 GLN H . 25810 1 558 . 1 1 65 65 GLN HA H 1 4.5007 0.0147 . 1 . . . C 50 GLN HA . 25810 1 559 . 1 1 65 65 GLN HB2 H 1 1.5643 0.0062 . 2 . . . C 50 GLN HB2 . 25810 1 560 . 1 1 65 65 GLN HB3 H 1 2.1393 0.0086 . 2 . . . C 50 GLN HB3 . 25810 1 561 . 1 1 65 65 GLN HG2 H 1 2.1348 0.0000 . 2 . . . C 50 GLN HG2 . 25810 1 562 . 1 1 65 65 GLN CA C 13 53.3917 0.0431 . 1 . . . C 50 GLN CA . 25810 1 563 . 1 1 65 65 GLN CB C 13 30.7735 0.0502 . 1 . . . C 50 GLN CB . 25810 1 564 . 1 1 65 65 GLN CG C 13 33.2929 0.0000 . 1 . . . C 50 GLN CG . 25810 1 565 . 1 1 65 65 GLN N N 15 117.6056 0.0725 . 1 . . . C 50 GLN N . 25810 1 566 . 1 1 66 66 ASN H H 1 8.6932 0.0052 . 1 . . . C 51 ASN H . 25810 1 567 . 1 1 66 66 ASN HA H 1 5.1221 0.0000 . 1 . . . C 51 ASN HA . 25810 1 568 . 1 1 66 66 ASN HB2 H 1 2.4970 0.0000 . 2 . . . C 51 ASN HB2 . 25810 1 569 . 1 1 66 66 ASN HB3 H 1 2.7649 0.0000 . 2 . . . C 51 ASN HB3 . 25810 1 570 . 1 1 66 66 ASN CA C 13 51.2302 0.0000 . 1 . . . C 51 ASN CA . 25810 1 571 . 1 1 66 66 ASN CB C 13 39.1457 0.0771 . 1 . . . C 51 ASN CB . 25810 1 572 . 1 1 66 66 ASN N N 15 116.6634 0.0773 . 1 . . . C 51 ASN N . 25810 1 573 . 1 1 67 67 PRO HA H 1 4.6890 0.0000 . 1 . . . C 52 PRO HA . 25810 1 574 . 1 1 68 68 THR H H 1 8.9849 0.0052 . 1 . . . C 53 THR H . 25810 1 575 . 1 1 68 68 THR HB H 1 4.8057 0.0000 . 1 . . . C 53 THR HB . 25810 1 576 . 1 1 68 68 THR HG21 H 1 1.3882 0.0036 . 1 . . . C 53 THR HG21 . 25810 1 577 . 1 1 68 68 THR HG22 H 1 1.3882 0.0036 . 1 . . . C 53 THR HG22 . 25810 1 578 . 1 1 68 68 THR HG23 H 1 1.3882 0.0036 . 1 . . . C 53 THR HG23 . 25810 1 579 . 1 1 68 68 THR CG2 C 13 22.0857 0.0000 . 1 . . . C 53 THR CG2 . 25810 1 580 . 1 1 68 68 THR N N 15 113.8653 0.0615 . 1 . . . C 53 THR N . 25810 1 581 . 1 1 69 69 PRO HA H 1 4.1860 0.0000 . 1 . . . C 54 PRO HA . 25810 1 582 . 1 1 69 69 PRO HB3 H 1 2.4456 0.0000 . 2 . . . C 54 PRO HB3 . 25810 1 583 . 1 1 69 69 PRO HD2 H 1 3.9369 0.0000 . 2 . . . C 54 PRO HD2 . 25810 1 584 . 1 1 69 69 PRO CA C 13 66.2623 0.1402 . 1 . . . C 54 PRO CA . 25810 1 585 . 1 1 69 69 PRO CB C 13 31.8904 0.0742 . 1 . . . C 54 PRO CB . 25810 1 586 . 1 1 69 69 PRO CG C 13 28.1891 0.0000 . 1 . . . C 54 PRO CG . 25810 1 587 . 1 1 70 70 GLU H H 1 8.7849 0.0082 . 1 . . . C 55 GLU H . 25810 1 588 . 1 1 70 70 GLU HA H 1 4.0440 0.0091 . 1 . . . C 55 GLU HA . 25810 1 589 . 1 1 70 70 GLU HB2 H 1 1.9546 0.0035 . 2 . . . C 55 GLU HB2 . 25810 1 590 . 1 1 70 70 GLU HB3 H 1 2.0664 0.0116 . 2 . . . C 55 GLU HB3 . 25810 1 591 . 1 1 70 70 GLU HG2 H 1 2.2732 0.0136 . 2 . . . C 55 GLU HG2 . 25810 1 592 . 1 1 70 70 GLU HG3 H 1 2.4665 0.0136 . 2 . . . C 55 GLU HG3 . 25810 1 593 . 1 1 70 70 GLU CA C 13 60.6153 0.0781 . 1 . . . C 55 GLU CA . 25810 1 594 . 1 1 70 70 GLU CB C 13 28.7346 0.0419 . 1 . . . C 55 GLU CB . 25810 1 595 . 1 1 70 70 GLU CG C 13 37.1971 0.0839 . 1 . . . C 55 GLU CG . 25810 1 596 . 1 1 70 70 GLU N N 15 117.4754 0.0391 . 1 . . . C 55 GLU N . 25810 1 597 . 1 1 71 71 GLU H H 1 7.8153 0.0033 . 1 . . . C 56 GLU H . 25810 1 598 . 1 1 71 71 GLU HA H 1 4.0236 0.0101 . 1 . . . C 56 GLU HA . 25810 1 599 . 1 1 71 71 GLU HB2 H 1 1.8838 0.0038 . 2 . . . C 56 GLU HB2 . 25810 1 600 . 1 1 71 71 GLU HG3 H 1 2.3934 0.0022 . 2 . . . C 56 GLU HG3 . 25810 1 601 . 1 1 71 71 GLU CA C 13 59.2554 0.0797 . 1 . . . C 56 GLU CA . 25810 1 602 . 1 1 71 71 GLU CB C 13 30.0960 0.1109 . 1 . . . C 56 GLU CB . 25810 1 603 . 1 1 71 71 GLU CG C 13 37.7225 0.0000 . 1 . . . C 56 GLU CG . 25810 1 604 . 1 1 71 71 GLU N N 15 121.6987 0.0400 . 1 . . . C 56 GLU N . 25810 1 605 . 1 1 72 72 LEU H H 1 8.2459 0.0074 . 1 . . . C 57 LEU H . 25810 1 606 . 1 1 72 72 LEU HA H 1 4.0128 0.0000 . 1 . . . C 57 LEU HA . 25810 1 607 . 1 1 72 72 LEU HB2 H 1 1.0975 0.0004 . 2 . . . C 57 LEU HB2 . 25810 1 608 . 1 1 72 72 LEU HB3 H 1 2.1502 0.0129 . 2 . . . C 57 LEU HB3 . 25810 1 609 . 1 1 72 72 LEU HG H 1 1.6931 0.0024 . 1 . . . C 57 LEU HG . 25810 1 610 . 1 1 72 72 LEU HD11 H 1 0.8440 0.0033 . 2 . . . C 57 LEU HD11 . 25810 1 611 . 1 1 72 72 LEU HD12 H 1 0.8440 0.0033 . 2 . . . C 57 LEU HD12 . 25810 1 612 . 1 1 72 72 LEU HD13 H 1 0.8440 0.0033 . 2 . . . C 57 LEU HD13 . 25810 1 613 . 1 1 72 72 LEU HD21 H 1 0.8469 0.0000 . 2 . . . C 57 LEU HD21 . 25810 1 614 . 1 1 72 72 LEU HD22 H 1 0.8469 0.0000 . 2 . . . C 57 LEU HD22 . 25810 1 615 . 1 1 72 72 LEU HD23 H 1 0.8469 0.0000 . 2 . . . C 57 LEU HD23 . 25810 1 616 . 1 1 72 72 LEU CA C 13 56.5618 0.0159 . 1 . . . C 57 LEU CA . 25810 1 617 . 1 1 72 72 LEU CB C 13 42.7324 0.0000 . 1 . . . C 57 LEU CB . 25810 1 618 . 1 1 72 72 LEU CG C 13 31.8478 0.0319 . 1 . . . C 57 LEU CG . 25810 1 619 . 1 1 72 72 LEU CD2 C 13 25.9054 0.0000 . 2 . . . C 57 LEU CD2 . 25810 1 620 . 1 1 72 72 LEU N N 15 118.4206 0.1005 . 1 . . . C 57 LEU N . 25810 1 621 . 1 1 73 73 GLN H H 1 8.0032 0.0081 . 1 . . . C 58 GLN H . 25810 1 622 . 1 1 73 73 GLN HA H 1 3.6967 0.0129 . 1 . . . C 58 GLN HA . 25810 1 623 . 1 1 73 73 GLN HB2 H 1 2.1760 0.0000 . 2 . . . C 58 GLN HB2 . 25810 1 624 . 1 1 73 73 GLN HG3 H 1 2.4639 0.0187 . 2 . . . C 58 GLN HG3 . 25810 1 625 . 1 1 73 73 GLN CA C 13 58.3374 0.0813 . 1 . . . C 58 GLN CA . 25810 1 626 . 1 1 73 73 GLN CB C 13 28.5681 0.0858 . 1 . . . C 58 GLN CB . 25810 1 627 . 1 1 73 73 GLN CG C 13 33.6223 0.0000 . 1 . . . C 58 GLN CG . 25810 1 628 . 1 1 73 73 GLN N N 15 118.3489 0.1540 . 1 . . . C 58 GLN N . 25810 1 629 . 1 1 74 74 GLU H H 1 7.9792 0.0081 . 1 . . . C 59 GLU H . 25810 1 630 . 1 1 74 74 GLU HA H 1 4.0970 0.0134 . 1 . . . C 59 GLU HA . 25810 1 631 . 1 1 74 74 GLU HB2 H 1 2.1694 0.0130 . 2 . . . C 59 GLU HB2 . 25810 1 632 . 1 1 74 74 GLU HG2 H 1 2.4438 0.0000 . 2 . . . C 59 GLU HG2 . 25810 1 633 . 1 1 74 74 GLU CA C 13 59.6411 0.0930 . 1 . . . C 59 GLU CA . 25810 1 634 . 1 1 74 74 GLU CB C 13 29.6210 0.0318 . 1 . . . C 59 GLU CB . 25810 1 635 . 1 1 74 74 GLU CG C 13 36.3445 0.0171 . 1 . . . C 59 GLU CG . 25810 1 636 . 1 1 74 74 GLU N N 15 119.0486 0.0973 . 1 . . . C 59 GLU N . 25810 1 637 . 1 1 75 75 MET H H 1 7.7756 0.0101 . 1 . . . C 60 MET H . 25810 1 638 . 1 1 75 75 MET HA H 1 4.0826 0.0008 . 1 . . . C 60 MET HA . 25810 1 639 . 1 1 75 75 MET HB2 H 1 1.9703 0.0121 . 2 . . . C 60 MET HB2 . 25810 1 640 . 1 1 75 75 MET HB3 H 1 2.3460 0.0062 . 2 . . . C 60 MET HB3 . 25810 1 641 . 1 1 75 75 MET HG2 H 1 2.4604 0.0171 . 2 . . . C 60 MET HG2 . 25810 1 642 . 1 1 75 75 MET HG3 H 1 2.9252 0.0071 . 2 . . . C 60 MET HG3 . 25810 1 643 . 1 1 75 75 MET HE1 H 1 1.8344 0.0048 . 1 . . . C 60 MET HE1 . 25810 1 644 . 1 1 75 75 MET HE2 H 1 1.8344 0.0048 . 1 . . . C 60 MET HE2 . 25810 1 645 . 1 1 75 75 MET HE3 H 1 1.8344 0.0048 . 1 . . . C 60 MET HE3 . 25810 1 646 . 1 1 75 75 MET CA C 13 59.7642 0.0669 . 1 . . . C 60 MET CA . 25810 1 647 . 1 1 75 75 MET CB C 13 34.5330 0.0619 . 1 . . . C 60 MET CB . 25810 1 648 . 1 1 75 75 MET CG C 13 33.3682 0.0412 . 1 . . . C 60 MET CG . 25810 1 649 . 1 1 75 75 MET CE C 13 16.8297 0.0364 . 1 . . . C 60 MET CE . 25810 1 650 . 1 1 75 75 MET N N 15 117.4924 0.0566 . 1 . . . C 60 MET N . 25810 1 651 . 1 1 76 76 ILE H H 1 7.5642 0.0080 . 1 . . . C 61 ILE H . 25810 1 652 . 1 1 76 76 ILE HA H 1 3.7168 0.0066 . 1 . . . C 61 ILE HA . 25810 1 653 . 1 1 76 76 ILE HB H 1 2.1780 0.0060 . 1 . . . C 61 ILE HB . 25810 1 654 . 1 1 76 76 ILE HG12 H 1 1.4506 0.0053 . 2 . . . C 61 ILE HG12 . 25810 1 655 . 1 1 76 76 ILE HG13 H 1 1.5114 0.0099 . 2 . . . C 61 ILE HG13 . 25810 1 656 . 1 1 76 76 ILE HG21 H 1 0.7986 0.0063 . 1 . . . C 61 ILE HG21 . 25810 1 657 . 1 1 76 76 ILE HG22 H 1 0.7986 0.0063 . 1 . . . C 61 ILE HG22 . 25810 1 658 . 1 1 76 76 ILE HG23 H 1 0.7986 0.0063 . 1 . . . C 61 ILE HG23 . 25810 1 659 . 1 1 76 76 ILE HD11 H 1 0.6998 0.0211 . 1 . . . C 61 ILE HD11 . 25810 1 660 . 1 1 76 76 ILE HD12 H 1 0.6998 0.0211 . 1 . . . C 61 ILE HD12 . 25810 1 661 . 1 1 76 76 ILE HD13 H 1 0.6998 0.0211 . 1 . . . C 61 ILE HD13 . 25810 1 662 . 1 1 76 76 ILE CA C 13 63.1132 0.1910 . 1 . . . C 61 ILE CA . 25810 1 663 . 1 1 76 76 ILE CB C 13 36.2896 0.0202 . 1 . . . C 61 ILE CB . 25810 1 664 . 1 1 76 76 ILE CG1 C 13 28.0333 0.1553 . 1 . . . C 61 ILE CG1 . 25810 1 665 . 1 1 76 76 ILE CG2 C 13 16.2183 0.0206 . 1 . . . C 61 ILE CG2 . 25810 1 666 . 1 1 76 76 ILE CD1 C 13 10.7655 0.1317 . 1 . . . C 61 ILE CD1 . 25810 1 667 . 1 1 76 76 ILE N N 15 118.0349 0.0000 . 1 . . . C 61 ILE N . 25810 1 668 . 1 1 77 77 ASP H H 1 8.8009 0.0046 . 1 . . . C 62 ASP H . 25810 1 669 . 1 1 77 77 ASP HA H 1 4.3470 0.0095 . 1 . . . C 62 ASP HA . 25810 1 670 . 1 1 77 77 ASP HB2 H 1 2.6773 0.0008 . 2 . . . C 62 ASP HB2 . 25810 1 671 . 1 1 77 77 ASP HB3 H 1 2.8121 0.0000 . 2 . . . C 62 ASP HB3 . 25810 1 672 . 1 1 77 77 ASP CA C 13 57.6760 0.0493 . 1 . . . C 62 ASP CA . 25810 1 673 . 1 1 77 77 ASP CB C 13 40.3519 0.0397 . 1 . . . C 62 ASP CB . 25810 1 674 . 1 1 77 77 ASP N N 15 119.3550 0.0693 . 1 . . . C 62 ASP N . 25810 1 675 . 1 1 78 78 GLU H H 1 7.7020 0.0083 . 1 . . . C 63 GLU H . 25810 1 676 . 1 1 78 78 GLU HA H 1 4.0633 0.0015 . 1 . . . C 63 GLU HA . 25810 1 677 . 1 1 78 78 GLU HB2 H 1 2.0826 0.0000 . 2 . . . C 63 GLU HB2 . 25810 1 678 . 1 1 78 78 GLU HB3 H 1 2.2105 0.0000 . 2 . . . C 63 GLU HB3 . 25810 1 679 . 1 1 78 78 GLU HG3 H 1 2.3767 0.0031 . 2 . . . C 63 GLU HG3 . 25810 1 680 . 1 1 78 78 GLU CA C 13 58.8208 0.0944 . 1 . . . C 63 GLU CA . 25810 1 681 . 1 1 78 78 GLU CB C 13 30.1239 0.0789 . 1 . . . C 63 GLU CB . 25810 1 682 . 1 1 78 78 GLU CG C 13 36.2444 0.0264 . 1 . . . C 63 GLU CG . 25810 1 683 . 1 1 78 78 GLU N N 15 116.4395 0.0816 . 1 . . . C 63 GLU N . 25810 1 684 . 1 1 79 79 VAL H H 1 7.1510 0.0085 . 1 . . . C 64 VAL H . 25810 1 685 . 1 1 79 79 VAL HA H 1 4.1941 0.0058 . 1 . . . C 64 VAL HA . 25810 1 686 . 1 1 79 79 VAL HB H 1 2.1178 0.0039 . 1 . . . C 64 VAL HB . 25810 1 687 . 1 1 79 79 VAL HG11 H 1 0.7696 0.0146 . 2 . . . C 64 VAL HG11 . 25810 1 688 . 1 1 79 79 VAL HG12 H 1 0.7696 0.0146 . 2 . . . C 64 VAL HG12 . 25810 1 689 . 1 1 79 79 VAL HG13 H 1 0.7696 0.0146 . 2 . . . C 64 VAL HG13 . 25810 1 690 . 1 1 79 79 VAL HG21 H 1 0.8651 0.0218 . 2 . . . C 64 VAL HG21 . 25810 1 691 . 1 1 79 79 VAL HG22 H 1 0.8651 0.0218 . 2 . . . C 64 VAL HG22 . 25810 1 692 . 1 1 79 79 VAL HG23 H 1 0.8651 0.0218 . 2 . . . C 64 VAL HG23 . 25810 1 693 . 1 1 79 79 VAL CA C 13 61.6115 0.0326 . 1 . . . C 64 VAL CA . 25810 1 694 . 1 1 79 79 VAL CB C 13 32.6642 0.0507 . 1 . . . C 64 VAL CB . 25810 1 695 . 1 1 79 79 VAL CG1 C 13 22.9833 0.0000 . 2 . . . C 64 VAL CG1 . 25810 1 696 . 1 1 79 79 VAL CG2 C 13 21.9577 0.0777 . 2 . . . C 64 VAL CG2 . 25810 1 697 . 1 1 79 79 VAL N N 15 112.7955 0.0908 . 1 . . . C 64 VAL N . 25810 1 698 . 1 1 80 80 ASP H H 1 7.8656 0.0111 . 1 . . . C 65 ASP H . 25810 1 699 . 1 1 80 80 ASP HA H 1 4.5098 0.0068 . 1 . . . C 65 ASP HA . 25810 1 700 . 1 1 80 80 ASP HB2 H 1 2.4596 0.0065 . 2 . . . C 65 ASP HB2 . 25810 1 701 . 1 1 80 80 ASP HB3 H 1 2.8087 0.0088 . 2 . . . C 65 ASP HB3 . 25810 1 702 . 1 1 80 80 ASP CA C 13 53.5645 0.0435 . 1 . . . C 65 ASP CA . 25810 1 703 . 1 1 80 80 ASP CB C 13 41.0170 0.0542 . 1 . . . C 65 ASP CB . 25810 1 704 . 1 1 80 80 ASP N N 15 121.1380 0.1054 . 1 . . . C 65 ASP N . 25810 1 705 . 1 1 81 81 GLU H H 1 8.1865 0.0076 . 1 . . . C 66 GLU H . 25810 1 706 . 1 1 81 81 GLU HA H 1 4.1940 0.0037 . 1 . . . C 66 GLU HA . 25810 1 707 . 1 1 81 81 GLU HB2 H 1 2.0700 0.0056 . 2 . . . C 66 GLU HB2 . 25810 1 708 . 1 1 81 81 GLU HB3 H 1 2.1884 0.0000 . 2 . . . C 66 GLU HB3 . 25810 1 709 . 1 1 81 81 GLU HG3 H 1 2.4006 0.0216 . 2 . . . C 66 GLU HG3 . 25810 1 710 . 1 1 81 81 GLU CA C 13 58.4518 0.0493 . 1 . . . C 66 GLU CA . 25810 1 711 . 1 1 81 81 GLU CB C 13 31.1125 0.0438 . 1 . . . C 66 GLU CB . 25810 1 712 . 1 1 81 81 GLU CG C 13 35.8387 0.0000 . 1 . . . C 66 GLU CG . 25810 1 713 . 1 1 81 81 GLU N N 15 128.3242 0.1402 . 1 . . . C 66 GLU N . 25810 1 714 . 1 1 82 82 ASP H H 1 8.1111 0.0055 . 1 . . . C 67 ASP H . 25810 1 715 . 1 1 82 82 ASP HA H 1 4.6897 0.0052 . 1 . . . C 67 ASP HA . 25810 1 716 . 1 1 82 82 ASP HB2 H 1 2.7659 0.0008 . 2 . . . C 67 ASP HB2 . 25810 1 717 . 1 1 82 82 ASP HB3 H 1 3.1349 0.0058 . 2 . . . C 67 ASP HB3 . 25810 1 718 . 1 1 82 82 ASP CA C 13 52.7601 0.0097 . 1 . . . C 67 ASP CA . 25810 1 719 . 1 1 82 82 ASP CB C 13 40.3544 0.0554 . 1 . . . C 67 ASP CB . 25810 1 720 . 1 1 82 82 ASP N N 15 114.6615 0.0512 . 1 . . . C 67 ASP N . 25810 1 721 . 1 1 83 83 GLY H H 1 7.7714 0.0026 . 1 . . . C 68 GLY H . 25810 1 722 . 1 1 83 83 GLY HA2 H 1 3.7683 0.0041 . 2 . . . C 68 GLY HA2 . 25810 1 723 . 1 1 83 83 GLY HA3 H 1 3.9024 0.0090 . 2 . . . C 68 GLY HA3 . 25810 1 724 . 1 1 83 83 GLY CA C 13 47.1355 0.0196 . 1 . . . C 68 GLY CA . 25810 1 725 . 1 1 83 83 GLY N N 15 109.0841 0.0511 . 1 . . . C 68 GLY N . 25810 1 726 . 1 1 84 84 SER H H 1 8.6322 0.0052 . 1 . . . C 69 SER H . 25810 1 727 . 1 1 84 84 SER HA H 1 4.2171 0.0058 . 1 . . . C 69 SER HA . 25810 1 728 . 1 1 84 84 SER CA C 13 60.2701 0.0969 . 1 . . . C 69 SER CA . 25810 1 729 . 1 1 84 84 SER CB C 13 64.6480 0.1094 . 1 . . . C 69 SER CB . 25810 1 730 . 1 1 84 84 SER N N 15 117.2834 0.0766 . 1 . . . C 69 SER N . 25810 1 731 . 1 1 85 85 GLY H H 1 10.7099 0.0052 . 1 . . . C 70 GLY H . 25810 1 732 . 1 1 85 85 GLY HA2 H 1 3.5486 0.0036 . 2 . . . C 70 GLY HA2 . 25810 1 733 . 1 1 85 85 GLY HA3 H 1 4.2994 0.0133 . 2 . . . C 70 GLY HA3 . 25810 1 734 . 1 1 85 85 GLY CA C 13 45.4878 0.0396 . 1 . . . C 70 GLY CA . 25810 1 735 . 1 1 85 85 GLY N N 15 116.2424 0.0816 . 1 . . . C 70 GLY N . 25810 1 736 . 1 1 86 86 THR H H 1 7.5507 0.0050 . 1 . . . C 71 THR H . 25810 1 737 . 1 1 86 86 THR HA H 1 4.9411 0.0139 . 1 . . . C 71 THR HA . 25810 1 738 . 1 1 86 86 THR HB H 1 3.9172 0.0011 . 1 . . . C 71 THR HB . 25810 1 739 . 1 1 86 86 THR HG21 H 1 1.0925 0.0216 . 1 . . . C 71 THR HG21 . 25810 1 740 . 1 1 86 86 THR HG22 H 1 1.0925 0.0216 . 1 . . . C 71 THR HG22 . 25810 1 741 . 1 1 86 86 THR HG23 H 1 1.0925 0.0216 . 1 . . . C 71 THR HG23 . 25810 1 742 . 1 1 86 86 THR CA C 13 58.4217 0.0347 . 1 . . . C 71 THR CA . 25810 1 743 . 1 1 86 86 THR CB C 13 73.8223 0.1344 . 1 . . . C 71 THR CB . 25810 1 744 . 1 1 86 86 THR CG2 C 13 22.6786 0.0782 . 1 . . . C 71 THR CG2 . 25810 1 745 . 1 1 86 86 THR N N 15 106.8430 0.0421 . 1 . . . C 71 THR N . 25810 1 746 . 1 1 87 87 VAL H H 1 9.6901 0.0070 . 1 . . . C 72 VAL H . 25810 1 747 . 1 1 87 87 VAL HA H 1 5.0745 0.0132 . 1 . . . C 72 VAL HA . 25810 1 748 . 1 1 87 87 VAL HB H 1 2.1946 0.0013 . 1 . . . C 72 VAL HB . 25810 1 749 . 1 1 87 87 VAL HG11 H 1 0.9781 0.0222 . 2 . . . C 72 VAL HG11 . 25810 1 750 . 1 1 87 87 VAL HG12 H 1 0.9781 0.0222 . 2 . . . C 72 VAL HG12 . 25810 1 751 . 1 1 87 87 VAL HG13 H 1 0.9781 0.0222 . 2 . . . C 72 VAL HG13 . 25810 1 752 . 1 1 87 87 VAL HG21 H 1 1.1348 0.0005 . 2 . . . C 72 VAL HG21 . 25810 1 753 . 1 1 87 87 VAL HG22 H 1 1.1348 0.0005 . 2 . . . C 72 VAL HG22 . 25810 1 754 . 1 1 87 87 VAL HG23 H 1 1.1348 0.0005 . 2 . . . C 72 VAL HG23 . 25810 1 755 . 1 1 87 87 VAL CA C 13 61.7972 0.0654 . 1 . . . C 72 VAL CA . 25810 1 756 . 1 1 87 87 VAL CB C 13 33.9247 0.0004 . 1 . . . C 72 VAL CB . 25810 1 757 . 1 1 87 87 VAL CG1 C 13 23.3926 0.1530 . 2 . . . C 72 VAL CG1 . 25810 1 758 . 1 1 87 87 VAL CG2 C 13 21.5755 0.0477 . 2 . . . C 72 VAL CG2 . 25810 1 759 . 1 1 87 87 VAL N N 15 127.2308 0.0592 . 1 . . . C 72 VAL N . 25810 1 760 . 1 1 88 88 ASP H H 1 8.8282 0.0058 . 1 . . . C 73 ASP H . 25810 1 761 . 1 1 88 88 ASP HA H 1 5.0922 0.0161 . 1 . . . C 73 ASP HA . 25810 1 762 . 1 1 88 88 ASP HB2 H 1 2.6889 0.0085 . 2 . . . C 73 ASP HB2 . 25810 1 763 . 1 1 88 88 ASP HB3 H 1 3.2013 0.0076 . 2 . . . C 73 ASP HB3 . 25810 1 764 . 1 1 88 88 ASP CA C 13 52.3808 0.0237 . 1 . . . C 73 ASP CA . 25810 1 765 . 1 1 88 88 ASP CB C 13 42.0397 0.0603 . 1 . . . C 73 ASP CB . 25810 1 766 . 1 1 88 88 ASP N N 15 129.2318 0.0696 . 1 . . . C 73 ASP N . 25810 1 767 . 1 1 89 89 PHE H H 1 8.4957 0.0076 . 1 . . . C 74 PHE H . 25810 1 768 . 1 1 89 89 PHE HA H 1 3.2807 0.0000 . 1 . . . C 74 PHE HA . 25810 1 769 . 1 1 89 89 PHE HB2 H 1 2.1373 0.0000 . 2 . . . C 74 PHE HB2 . 25810 1 770 . 1 1 89 89 PHE HB3 H 1 2.4657 0.0000 . 2 . . . C 74 PHE HB3 . 25810 1 771 . 1 1 89 89 PHE CA C 13 61.3689 0.0272 . 1 . . . C 74 PHE CA . 25810 1 772 . 1 1 89 89 PHE CB C 13 38.5905 0.0642 . 1 . . . C 74 PHE CB . 25810 1 773 . 1 1 89 89 PHE N N 15 118.3131 0.0862 . 1 . . . C 74 PHE N . 25810 1 774 . 1 1 90 90 ASP H H 1 7.7083 0.0081 . 1 . . . C 75 ASP H . 25810 1 775 . 1 1 90 90 ASP HA H 1 3.9243 0.0067 . 1 . . . C 75 ASP HA . 25810 1 776 . 1 1 90 90 ASP HB2 H 1 2.5107 0.0796 . 2 . . . C 75 ASP HB2 . 25810 1 777 . 1 1 90 90 ASP HB3 H 1 2.6254 0.0106 . 2 . . . C 75 ASP HB3 . 25810 1 778 . 1 1 90 90 ASP CA C 13 57.8571 0.0242 . 1 . . . C 75 ASP CA . 25810 1 779 . 1 1 90 90 ASP CB C 13 39.9838 0.1087 . 1 . . . C 75 ASP CB . 25810 1 780 . 1 1 90 90 ASP N N 15 117.5918 0.0861 . 1 . . . C 75 ASP N . 25810 1 781 . 1 1 91 91 GLU H H 1 8.2671 0.0128 . 1 . . . C 76 GLU H . 25810 1 782 . 1 1 91 91 GLU HA H 1 3.9189 0.0050 . 1 . . . C 76 GLU HA . 25810 1 783 . 1 1 91 91 GLU HB2 H 1 2.4323 0.0073 . 2 . . . C 76 GLU HB2 . 25810 1 784 . 1 1 91 91 GLU HG2 H 1 2.8729 0.0106 . 2 . . . C 76 GLU HG2 . 25810 1 785 . 1 1 91 91 GLU CA C 13 58.4100 0.1289 . 1 . . . C 76 GLU CA . 25810 1 786 . 1 1 91 91 GLU CB C 13 30.2274 0.0374 . 1 . . . C 76 GLU CB . 25810 1 787 . 1 1 91 91 GLU CG C 13 36.9432 0.0000 . 1 . . . C 76 GLU CG . 25810 1 788 . 1 1 91 91 GLU N N 15 120.1004 0.0670 . 1 . . . C 76 GLU N . 25810 1 789 . 1 1 92 92 PHE H H 1 8.7596 0.0065 . 1 . . . C 77 PHE H . 25810 1 790 . 1 1 92 92 PHE HA H 1 3.6906 0.0000 . 1 . . . C 77 PHE HA . 25810 1 791 . 1 1 92 92 PHE HB2 H 1 3.0187 0.0000 . 2 . . . C 77 PHE HB2 . 25810 1 792 . 1 1 92 92 PHE HB3 H 1 3.2872 0.0000 . 2 . . . C 77 PHE HB3 . 25810 1 793 . 1 1 92 92 PHE HD2 H 1 6.9016 0.0000 . 3 . . . C 77 PHE HD2 . 25810 1 794 . 1 1 92 92 PHE CA C 13 60.9159 0.0678 . 1 . . . C 77 PHE CA . 25810 1 795 . 1 1 92 92 PHE CB C 13 40.0700 0.0179 . 1 . . . C 77 PHE CB . 25810 1 796 . 1 1 92 92 PHE N N 15 122.1009 0.0786 . 1 . . . C 77 PHE N . 25810 1 797 . 1 1 93 93 LEU H H 1 8.4039 0.0033 . 1 . . . C 78 LEU H . 25810 1 798 . 1 1 93 93 LEU HA H 1 3.2270 0.0000 . 1 . . . C 78 LEU HA . 25810 1 799 . 1 1 93 93 LEU HB2 H 1 1.2055 0.0048 . 2 . . . C 78 LEU HB2 . 25810 1 800 . 1 1 93 93 LEU HB3 H 1 1.3075 0.0032 . 2 . . . C 78 LEU HB3 . 25810 1 801 . 1 1 93 93 LEU HG H 1 1.0479 0.0000 . 1 . . . C 78 LEU HG . 25810 1 802 . 1 1 93 93 LEU HD11 H 1 0.6312 0.0000 . 2 . . . C 78 LEU HD11 . 25810 1 803 . 1 1 93 93 LEU HD12 H 1 0.6312 0.0000 . 2 . . . C 78 LEU HD12 . 25810 1 804 . 1 1 93 93 LEU HD13 H 1 0.6312 0.0000 . 2 . . . C 78 LEU HD13 . 25810 1 805 . 1 1 93 93 LEU CA C 13 58.1150 0.0083 . 1 . . . C 78 LEU CA . 25810 1 806 . 1 1 93 93 LEU CB C 13 41.6096 0.1149 . 1 . . . C 78 LEU CB . 25810 1 807 . 1 1 93 93 LEU CD1 C 13 24.9123 0.0000 . 2 . . . C 78 LEU CD1 . 25810 1 808 . 1 1 93 93 LEU N N 15 120.1099 0.1085 . 1 . . . C 78 LEU N . 25810 1 809 . 1 1 94 94 VAL H H 1 7.1323 0.0053 . 1 . . . C 79 VAL H . 25810 1 810 . 1 1 94 94 VAL HA H 1 3.2069 0.0023 . 1 . . . C 79 VAL HA . 25810 1 811 . 1 1 94 94 VAL HB H 1 1.9973 0.0088 . 1 . . . C 79 VAL HB . 25810 1 812 . 1 1 94 94 VAL HG11 H 1 0.8544 0.1138 . 2 . . . C 79 VAL HG11 . 25810 1 813 . 1 1 94 94 VAL HG12 H 1 0.8544 0.1138 . 2 . . . C 79 VAL HG12 . 25810 1 814 . 1 1 94 94 VAL HG13 H 1 0.8544 0.1138 . 2 . . . C 79 VAL HG13 . 25810 1 815 . 1 1 94 94 VAL HG21 H 1 0.9855 0.0050 . 2 . . . C 79 VAL HG21 . 25810 1 816 . 1 1 94 94 VAL HG22 H 1 0.9855 0.0050 . 2 . . . C 79 VAL HG22 . 25810 1 817 . 1 1 94 94 VAL HG23 H 1 0.9855 0.0050 . 2 . . . C 79 VAL HG23 . 25810 1 818 . 1 1 94 94 VAL CA C 13 66.6291 0.1473 . 1 . . . C 79 VAL CA . 25810 1 819 . 1 1 94 94 VAL CB C 13 31.4374 0.0611 . 1 . . . C 79 VAL CB . 25810 1 820 . 1 1 94 94 VAL CG1 C 13 21.4052 0.0000 . 2 . . . C 79 VAL CG1 . 25810 1 821 . 1 1 94 94 VAL CG2 C 13 23.4338 0.0242 . 2 . . . C 79 VAL CG2 . 25810 1 822 . 1 1 94 94 VAL N N 15 116.2591 0.1161 . 1 . . . C 79 VAL N . 25810 1 823 . 1 1 95 95 MET H H 1 7.1911 0.0099 . 1 . . . C 80 MET H . 25810 1 824 . 1 1 95 95 MET HA H 1 3.8097 0.0000 . 1 . . . C 80 MET HA . 25810 1 825 . 1 1 95 95 MET HB2 H 1 1.8452 0.0000 . 2 . . . C 80 MET HB2 . 25810 1 826 . 1 1 95 95 MET HE1 H 1 1.2085 0.0201 . 1 . . . C 80 MET HE1 . 25810 1 827 . 1 1 95 95 MET HE2 H 1 1.2085 0.0201 . 1 . . . C 80 MET HE2 . 25810 1 828 . 1 1 95 95 MET HE3 H 1 1.2085 0.0201 . 1 . . . C 80 MET HE3 . 25810 1 829 . 1 1 95 95 MET CA C 13 57.8281 0.0000 . 1 . . . C 80 MET CA . 25810 1 830 . 1 1 95 95 MET CB C 13 31.1140 0.0000 . 1 . . . C 80 MET CB . 25810 1 831 . 1 1 95 95 MET CE C 13 17.6953 0.0935 . 1 . . . C 80 MET CE . 25810 1 832 . 1 1 95 95 MET N N 15 118.4289 0.0000 . 1 . . . C 80 MET N . 25810 1 833 . 1 1 96 96 MET H H 1 8.1036 0.0000 . 1 . . . C 81 MET H . 25810 1 834 . 1 1 96 96 MET HE1 H 1 1.8077 0.0000 . 1 . . . C 81 MET HE1 . 25810 1 835 . 1 1 96 96 MET HE2 H 1 1.8077 0.0000 . 1 . . . C 81 MET HE2 . 25810 1 836 . 1 1 96 96 MET HE3 H 1 1.8077 0.0000 . 1 . . . C 81 MET HE3 . 25810 1 837 . 1 1 96 96 MET CE C 13 17.4368 0.0000 . 1 . . . C 81 MET CE . 25810 1 838 . 1 1 97 97 VAL HG11 H 1 0.9229 0.0052 . 2 . . . C 82 VAL HG11 . 25810 1 839 . 1 1 97 97 VAL HG12 H 1 0.9229 0.0052 . 2 . . . C 82 VAL HG12 . 25810 1 840 . 1 1 97 97 VAL HG13 H 1 0.9229 0.0052 . 2 . . . C 82 VAL HG13 . 25810 1 841 . 1 1 97 97 VAL CG1 C 13 21.8812 0.0000 . 2 . . . C 82 VAL CG1 . 25810 1 842 . 1 1 99 99 4J4 CA C 13 58.1792 0.0000 . 1 . . . C 84 4J4 CA . 25810 1 843 . 1 1 99 99 4J4 CB C 13 33.5831 0.0000 . 1 . . . C 84 4J4 CB . 25810 1 844 . 1 1 99 99 4J4 FAA F 19 -36.5683 0.0059 . 1 . . . C 84 4J4 FAA . 25810 1 845 . 1 1 99 99 4J4 FAE F 19 -36.1184 0.0031 . 1 . . . C 84 4J4 FAE . 25810 1 846 . 1 1 99 99 4J4 HAC H 1 6.6358 0.0113 . 1 . . . C 84 4J4 HAC . 25810 1 847 . 1 1 99 99 4J4 HAG H 1 7.2820 0.0120 . 1 . . . C 84 4J4 HAG . 25810 1 848 . 1 1 99 99 4J4 HAH H 1 7.4917 0.0032 . 1 . . . C 84 4J4 HAH . 25810 1 849 . 1 1 99 99 4J4 HAK H 1 7.5978 0.0069 . 1 . . . C 84 4J4 HAK . 25810 1 850 . 1 1 99 99 4J4 HAL H 1 6.7872 0.0083 . 1 . . . C 84 4J4 HAL . 25810 1 851 . 1 1 99 99 4J4 HAP H 1 3.8967 0.0000 . 1 . . . C 84 4J4 HAP . 25810 1 852 . 1 1 99 99 4J4 HAR H 1 7.2820 0.0120 . 1 . . . C 84 4J4 HAR . 25810 1 853 . 1 1 99 99 4J4 HAS H 1 7.4917 0.0032 . 1 . . . C 84 4J4 HAS . 25810 1 854 . 1 1 100 100 MET H H 1 8.4253 0.0031 . 1 . . . C 85 MET H . 25810 1 855 . 1 1 100 100 MET HA H 1 4.2111 0.0000 . 1 . . . C 85 MET HA . 25810 1 856 . 1 1 100 100 MET HB2 H 1 2.2242 0.0000 . 2 . . . C 85 MET HB2 . 25810 1 857 . 1 1 100 100 MET HG2 H 1 2.6377 0.0000 . 2 . . . C 85 MET HG2 . 25810 1 858 . 1 1 100 100 MET HG3 H 1 2.8021 0.0017 . 2 . . . C 85 MET HG3 . 25810 1 859 . 1 1 100 100 MET HE1 H 1 2.1474 0.0225 . 1 . . . C 85 MET HE1 . 25810 1 860 . 1 1 100 100 MET HE2 H 1 2.1474 0.0225 . 1 . . . C 85 MET HE2 . 25810 1 861 . 1 1 100 100 MET HE3 H 1 2.1474 0.0225 . 1 . . . C 85 MET HE3 . 25810 1 862 . 1 1 100 100 MET CA C 13 58.8168 0.0914 . 1 . . . C 85 MET CA . 25810 1 863 . 1 1 100 100 MET CB C 13 33.5834 0.1068 . 1 . . . C 85 MET CB . 25810 1 864 . 1 1 100 100 MET CG C 13 32.5551 0.0239 . 1 . . . C 85 MET CG . 25810 1 865 . 1 1 100 100 MET CE C 13 16.9172 0.1012 . 1 . . . C 85 MET CE . 25810 1 866 . 1 1 100 100 MET N N 15 118.5645 0.0343 . 1 . . . C 85 MET N . 25810 1 867 . 1 1 101 101 LYS H H 1 7.7495 0.0081 . 1 . . . C 86 LYS H . 25810 1 868 . 1 1 101 101 LYS HA H 1 4.2997 0.0000 . 1 . . . C 86 LYS HA . 25810 1 869 . 1 1 101 101 LYS HB2 H 1 1.8982 0.0000 . 2 . . . C 86 LYS HB2 . 25810 1 870 . 1 1 101 101 LYS HB3 H 1 2.0447 0.0000 . 2 . . . C 86 LYS HB3 . 25810 1 871 . 1 1 101 101 LYS HD2 H 1 1.6415 0.0000 . 2 . . . C 86 LYS HD2 . 25810 1 872 . 1 1 101 101 LYS CA C 13 57.3985 0.0000 . 1 . . . C 86 LYS CA . 25810 1 873 . 1 1 101 101 LYS CB C 13 32.8463 0.0488 . 1 . . . C 86 LYS CB . 25810 1 874 . 1 1 101 101 LYS CG C 13 25.0659 0.0000 . 1 . . . C 86 LYS CG . 25810 1 875 . 1 1 101 101 LYS CD C 13 28.9355 0.0000 . 1 . . . C 86 LYS CD . 25810 1 876 . 1 1 101 101 LYS N N 15 118.0580 0.0812 . 1 . . . C 86 LYS N . 25810 1 877 . 1 1 102 102 ASP H H 1 8.1022 0.0041 . 1 . . . C 87 ASP H . 25810 1 878 . 1 1 102 102 ASP HA H 1 4.6581 0.0000 . 1 . . . C 87 ASP HA . 25810 1 879 . 1 1 102 102 ASP CA C 13 55.1174 0.0122 . 1 . . . C 87 ASP CA . 25810 1 880 . 1 1 102 102 ASP CB C 13 41.3762 0.0326 . 1 . . . C 87 ASP CB . 25810 1 881 . 1 1 102 102 ASP N N 15 120.1991 0.0976 . 1 . . . C 87 ASP N . 25810 1 882 . 1 1 103 103 ASP H H 1 8.3633 0.0044 . 1 . . . C 88 ASP H . 25810 1 883 . 1 1 103 103 ASP HA H 1 4.6904 0.0062 . 1 . . . C 88 ASP HA . 25810 1 884 . 1 1 103 103 ASP HB2 H 1 2.7720 0.0055 . 2 . . . C 88 ASP HB2 . 25810 1 885 . 1 1 103 103 ASP CA C 13 54.6663 0.0475 . 1 . . . C 88 ASP CA . 25810 1 886 . 1 1 103 103 ASP CB C 13 41.1574 0.0357 . 1 . . . C 88 ASP CB . 25810 1 887 . 1 1 103 103 ASP N N 15 121.4971 0.0406 . 1 . . . C 88 ASP N . 25810 1 888 . 1 1 104 104 SER H H 1 8.2506 0.0039 . 1 . . . C 89 SER H . 25810 1 889 . 1 1 104 104 SER HA H 1 4.3473 0.0074 . 1 . . . C 89 SER HA . 25810 1 890 . 1 1 104 104 SER HB2 H 1 3.8798 0.0000 . 2 . . . C 89 SER HB2 . 25810 1 891 . 1 1 104 104 SER HB3 H 1 3.9345 0.0039 . 2 . . . C 89 SER HB3 . 25810 1 892 . 1 1 104 104 SER CA C 13 59.5710 0.1180 . 1 . . . C 89 SER CA . 25810 1 893 . 1 1 104 104 SER CB C 13 63.9989 0.1112 . 1 . . . C 89 SER CB . 25810 1 894 . 1 1 104 104 SER N N 15 115.6023 0.0708 . 1 . . . C 89 SER N . 25810 1 895 . 1 1 105 105 GLU H H 1 8.3306 0.0106 . 1 . . . C 90 GLU H . 25810 1 896 . 1 1 105 105 GLU HA H 1 4.2302 0.0102 . 1 . . . C 90 GLU HA . 25810 1 897 . 1 1 105 105 GLU HG2 H 1 2.2753 0.0033 . 2 . . . C 90 GLU HG2 . 25810 1 898 . 1 1 105 105 GLU CA C 13 57.0517 0.0423 . 1 . . . C 90 GLU CA . 25810 1 899 . 1 1 105 105 GLU CB C 13 29.8102 0.0747 . 1 . . . C 90 GLU CB . 25810 1 900 . 1 1 105 105 GLU CG C 13 36.4372 0.0610 . 1 . . . C 90 GLU CG . 25810 1 901 . 1 1 105 105 GLU N N 15 121.2651 0.0000 . 1 . . . C 90 GLU N . 25810 1 902 . 1 1 106 106 ASN H H 1 8.1310 0.0171 . 1 . . . C 91 ASN H . 25810 1 903 . 1 1 106 106 ASN HA H 1 4.6554 0.0000 . 1 . . . C 91 ASN HA . 25810 1 904 . 1 1 106 106 ASN CA C 13 53.4609 0.0000 . 1 . . . C 91 ASN CA . 25810 1 905 . 1 1 106 106 ASN CB C 13 39.2084 0.0000 . 1 . . . C 91 ASN CB . 25810 1 906 . 1 1 106 106 ASN N N 15 118.5438 0.0626 . 1 . . . C 91 ASN N . 25810 1 907 . 1 1 110 110 GLN HA H 1 3.9930 0.0000 . 1 . . . C 95 GLN HA . 25810 1 908 . 1 1 110 110 GLN CA C 13 56.4107 0.0000 . 1 . . . C 95 GLN CA . 25810 1 909 . 1 1 110 110 GLN CB C 13 29.2820 0.0000 . 1 . . . C 95 GLN CB . 25810 1 910 . 1 1 111 111 GLY H H 1 8.1102 0.0132 . 1 . . . C 96 GLY H . 25810 1 911 . 1 1 111 111 GLY HA2 H 1 3.7756 0.0000 . 2 . . . C 96 GLY HA2 . 25810 1 912 . 1 1 111 111 GLY HA3 H 1 4.0377 0.0000 . 2 . . . C 96 GLY HA3 . 25810 1 913 . 1 1 111 111 GLY CA C 13 45.6878 0.0972 . 1 . . . C 96 GLY CA . 25810 1 914 . 1 1 111 111 GLY N N 15 109.3716 0.0000 . 1 . . . C 96 GLY N . 25810 1 915 . 1 1 112 112 ARG H H 1 7.9655 0.0120 . 1 . . . C 97 ARG H . 25810 1 916 . 1 1 112 112 ARG HA H 1 4.4671 0.0034 . 1 . . . C 97 ARG HA . 25810 1 917 . 1 1 112 112 ARG CA C 13 55.5662 0.0000 . 1 . . . C 97 ARG CA . 25810 1 918 . 1 1 112 112 ARG CB C 13 31.5054 0.0000 . 1 . . . C 97 ARG CB . 25810 1 919 . 1 1 112 112 ARG N N 15 120.1541 0.1124 . 1 . . . C 97 ARG N . 25810 1 920 . 1 1 114 114 VAL HA H 1 4.1421 0.0065 . 1 . . . C 99 VAL HA . 25810 1 921 . 1 1 114 114 VAL HG11 H 1 0.8327 0.0259 . 2 . . . C 99 VAL HG11 . 25810 1 922 . 1 1 114 114 VAL HG12 H 1 0.8327 0.0259 . 2 . . . C 99 VAL HG12 . 25810 1 923 . 1 1 114 114 VAL HG13 H 1 0.8327 0.0259 . 2 . . . C 99 VAL HG13 . 25810 1 924 . 1 1 114 114 VAL CA C 13 62.0387 0.0295 . 1 . . . C 99 VAL CA . 25810 1 925 . 1 1 114 114 VAL CB C 13 30.8753 0.0000 . 1 . . . C 99 VAL CB . 25810 1 926 . 1 1 114 114 VAL CG1 C 13 21.1646 0.0794 . 2 . . . C 99 VAL CG1 . 25810 1 927 . 1 1 115 115 ARG H H 1 8.3787 0.0061 . 1 . . . C 100 ARG H . 25810 1 928 . 1 1 115 115 ARG HA H 1 4.5012 0.0000 . 1 . . . C 100 ARG HA . 25810 1 929 . 1 1 115 115 ARG HB2 H 1 1.8437 0.0000 . 2 . . . C 100 ARG HB2 . 25810 1 930 . 1 1 115 115 ARG HG2 H 1 1.6445 0.0000 . 2 . . . C 100 ARG HG2 . 25810 1 931 . 1 1 115 115 ARG CA C 13 55.5575 0.0000 . 1 . . . C 100 ARG CA . 25810 1 932 . 1 1 115 115 ARG N N 15 125.6614 0.0000 . 1 . . . C 100 ARG N . 25810 1 933 . 1 1 117 117 SER HA H 1 4.3560 0.0047 . 1 . . . C 102 SER HA . 25810 1 934 . 1 1 117 117 SER HB2 H 1 4.0055 0.0018 . 2 . . . C 102 SER HB2 . 25810 1 935 . 1 1 117 117 SER CA C 13 57.3607 0.0000 . 1 . . . C 102 SER CA . 25810 1 936 . 1 1 117 117 SER CB C 13 65.2366 0.1556 . 1 . . . C 102 SER CB . 25810 1 937 . 1 1 118 118 ALA H H 1 9.1483 0.0049 . 1 . . . C 103 ALA H . 25810 1 938 . 1 1 118 118 ALA HA H 1 4.0109 0.0000 . 1 . . . C 103 ALA HA . 25810 1 939 . 1 1 118 118 ALA HB1 H 1 1.4980 0.0041 . 1 . . . C 103 ALA HB1 . 25810 1 940 . 1 1 118 118 ALA HB2 H 1 1.4980 0.0041 . 1 . . . C 103 ALA HB2 . 25810 1 941 . 1 1 118 118 ALA HB3 H 1 1.4980 0.0041 . 1 . . . C 103 ALA HB3 . 25810 1 942 . 1 1 118 118 ALA CA C 13 55.9854 0.0700 . 1 . . . C 103 ALA CA . 25810 1 943 . 1 1 118 118 ALA CB C 13 18.5934 0.0820 . 1 . . . C 103 ALA CB . 25810 1 944 . 1 1 118 118 ALA N N 15 125.4679 0.0849 . 1 . . . C 103 ALA N . 25810 1 945 . 1 1 119 119 ASP H H 1 8.5165 0.0043 . 1 . . . C 104 ASP H . 25810 1 946 . 1 1 119 119 ASP HA H 1 4.3082 0.0000 . 1 . . . C 104 ASP HA . 25810 1 947 . 1 1 119 119 ASP HB2 H 1 2.6282 0.0073 . 2 . . . C 104 ASP HB2 . 25810 1 948 . 1 1 119 119 ASP HB3 H 1 2.7692 0.0000 . 2 . . . C 104 ASP HB3 . 25810 1 949 . 1 1 119 119 ASP CA C 13 57.3074 0.0298 . 1 . . . C 104 ASP CA . 25810 1 950 . 1 1 119 119 ASP CB C 13 40.9783 0.0640 . 1 . . . C 104 ASP CB . 25810 1 951 . 1 1 119 119 ASP N N 15 115.2168 0.0762 . 1 . . . C 104 ASP N . 25810 1 952 . 1 1 120 120 ALA H H 1 7.9531 0.0060 . 1 . . . C 105 ALA H . 25810 1 953 . 1 1 120 120 ALA HA H 1 4.0795 0.0038 . 1 . . . C 105 ALA HA . 25810 1 954 . 1 1 120 120 ALA HB1 H 1 1.5209 0.0072 . 1 . . . C 105 ALA HB1 . 25810 1 955 . 1 1 120 120 ALA HB2 H 1 1.5209 0.0072 . 1 . . . C 105 ALA HB2 . 25810 1 956 . 1 1 120 120 ALA HB3 H 1 1.5209 0.0072 . 1 . . . C 105 ALA HB3 . 25810 1 957 . 1 1 120 120 ALA CA C 13 55.1043 0.0237 . 1 . . . C 105 ALA CA . 25810 1 958 . 1 1 120 120 ALA CB C 13 18.3368 0.0000 . 1 . . . C 105 ALA CB . 25810 1 959 . 1 1 120 120 ALA N N 15 122.8839 0.1164 . 1 . . . C 105 ALA N . 25810 1 960 . 1 1 121 121 MET H H 1 8.1862 0.0031 . 1 . . . C 106 MET H . 25810 1 961 . 1 1 121 121 MET HA H 1 3.9868 0.0051 . 1 . . . C 106 MET HA . 25810 1 962 . 1 1 121 121 MET HB2 H 1 2.1773 0.0002 . 2 . . . C 106 MET HB2 . 25810 1 963 . 1 1 121 121 MET HG2 H 1 2.3931 0.0313 . 2 . . . C 106 MET HG2 . 25810 1 964 . 1 1 121 121 MET HG3 H 1 2.4701 0.0000 . 2 . . . C 106 MET HG3 . 25810 1 965 . 1 1 121 121 MET HE1 H 1 1.7991 0.0305 . 1 . . . C 106 MET HE1 . 25810 1 966 . 1 1 121 121 MET HE2 H 1 1.7991 0.0305 . 1 . . . C 106 MET HE2 . 25810 1 967 . 1 1 121 121 MET HE3 H 1 1.7991 0.0305 . 1 . . . C 106 MET HE3 . 25810 1 968 . 1 1 121 121 MET CA C 13 59.7041 0.0576 . 1 . . . C 106 MET CA . 25810 1 969 . 1 1 121 121 MET CB C 13 33.4495 0.0402 . 1 . . . C 106 MET CB . 25810 1 970 . 1 1 121 121 MET CG C 13 32.1399 0.0469 . 1 . . . C 106 MET CG . 25810 1 971 . 1 1 121 121 MET CE C 13 16.7741 0.0190 . 1 . . . C 106 MET CE . 25810 1 972 . 1 1 121 121 MET N N 15 118.7099 0.0777 . 1 . . . C 106 MET N . 25810 1 973 . 1 1 122 122 MET H H 1 8.4834 0.0045 . 1 . . . C 107 MET H . 25810 1 974 . 1 1 122 122 MET HA H 1 4.4460 0.0106 . 1 . . . C 107 MET HA . 25810 1 975 . 1 1 122 122 MET HB2 H 1 1.9815 0.0000 . 2 . . . C 107 MET HB2 . 25810 1 976 . 1 1 122 122 MET HB3 H 1 2.3437 0.0068 . 2 . . . C 107 MET HB3 . 25810 1 977 . 1 1 122 122 MET HG2 H 1 2.7890 0.0117 . 2 . . . C 107 MET HG2 . 25810 1 978 . 1 1 122 122 MET HE1 H 1 1.9407 0.0000 . 1 . . . C 107 MET HE1 . 25810 1 979 . 1 1 122 122 MET HE2 H 1 1.9407 0.0000 . 1 . . . C 107 MET HE2 . 25810 1 980 . 1 1 122 122 MET HE3 H 1 1.9407 0.0000 . 1 . . . C 107 MET HE3 . 25810 1 981 . 1 1 122 122 MET CA C 13 57.6487 0.0764 . 1 . . . C 107 MET CA . 25810 1 982 . 1 1 122 122 MET CB C 13 31.3586 0.0285 . 1 . . . C 107 MET CB . 25810 1 983 . 1 1 122 122 MET CG C 13 32.9731 0.0055 . 1 . . . C 107 MET CG . 25810 1 984 . 1 1 122 122 MET CE C 13 17.7283 0.0000 . 1 . . . C 107 MET CE . 25810 1 985 . 1 1 122 122 MET N N 15 116.8644 0.0859 . 1 . . . C 107 MET N . 25810 1 986 . 1 1 123 123 GLN H H 1 8.3587 0.0059 . 1 . . . C 108 GLN H . 25810 1 987 . 1 1 123 123 GLN HA H 1 4.0090 0.0047 . 1 . . . C 108 GLN HA . 25810 1 988 . 1 1 123 123 GLN HB2 H 1 2.0983 0.0006 . 2 . . . C 108 GLN HB2 . 25810 1 989 . 1 1 123 123 GLN HG2 H 1 2.4422 0.0000 . 2 . . . C 108 GLN HG2 . 25810 1 990 . 1 1 123 123 GLN CA C 13 58.9859 0.0502 . 1 . . . C 108 GLN CA . 25810 1 991 . 1 1 123 123 GLN CB C 13 28.5201 0.0533 . 1 . . . C 108 GLN CB . 25810 1 992 . 1 1 123 123 GLN CG C 13 34.2547 0.0000 . 1 . . . C 108 GLN CG . 25810 1 993 . 1 1 123 123 GLN N N 15 117.9587 0.0510 . 1 . . . C 108 GLN N . 25810 1 994 . 1 1 124 124 ALA H H 1 7.8547 0.0061 . 1 . . . C 109 ALA H . 25810 1 995 . 1 1 124 124 ALA HA H 1 4.1388 0.0023 . 1 . . . C 109 ALA HA . 25810 1 996 . 1 1 124 124 ALA HB1 H 1 1.4725 0.0011 . 1 . . . C 109 ALA HB1 . 25810 1 997 . 1 1 124 124 ALA HB2 H 1 1.4725 0.0011 . 1 . . . C 109 ALA HB2 . 25810 1 998 . 1 1 124 124 ALA HB3 H 1 1.4725 0.0011 . 1 . . . C 109 ALA HB3 . 25810 1 999 . 1 1 124 124 ALA CA C 13 54.7652 0.0487 . 1 . . . C 109 ALA CA . 25810 1 1000 . 1 1 124 124 ALA CB C 13 18.4391 0.0415 . 1 . . . C 109 ALA CB . 25810 1 1001 . 1 1 124 124 ALA N N 15 121.6571 0.1033 . 1 . . . C 109 ALA N . 25810 1 1002 . 1 1 125 125 LEU H H 1 7.9327 0.0054 . 1 . . . C 110 LEU H . 25810 1 1003 . 1 1 125 125 LEU HA H 1 4.1252 0.0000 . 1 . . . C 110 LEU HA . 25810 1 1004 . 1 1 125 125 LEU HB2 H 1 1.8616 0.0000 . 2 . . . C 110 LEU HB2 . 25810 1 1005 . 1 1 125 125 LEU HB3 H 1 1.9773 0.0000 . 2 . . . C 110 LEU HB3 . 25810 1 1006 . 1 1 125 125 LEU HG H 1 1.4639 0.0000 . 1 . . . C 110 LEU HG . 25810 1 1007 . 1 1 125 125 LEU HD11 H 1 0.6151 0.0048 . 2 . . . C 110 LEU HD11 . 25810 1 1008 . 1 1 125 125 LEU HD12 H 1 0.6151 0.0048 . 2 . . . C 110 LEU HD12 . 25810 1 1009 . 1 1 125 125 LEU HD13 H 1 0.6151 0.0048 . 2 . . . C 110 LEU HD13 . 25810 1 1010 . 1 1 125 125 LEU HD21 H 1 0.9649 0.0007 . 2 . . . C 110 LEU HD21 . 25810 1 1011 . 1 1 125 125 LEU HD22 H 1 0.9649 0.0007 . 2 . . . C 110 LEU HD22 . 25810 1 1012 . 1 1 125 125 LEU HD23 H 1 0.9649 0.0007 . 2 . . . C 110 LEU HD23 . 25810 1 1013 . 1 1 125 125 LEU CA C 13 57.4324 0.0000 . 1 . . . C 110 LEU CA . 25810 1 1014 . 1 1 125 125 LEU CB C 13 42.6319 0.0000 . 1 . . . C 110 LEU CB . 25810 1 1015 . 1 1 125 125 LEU CD1 C 13 22.5157 0.0000 . 2 . . . C 110 LEU CD1 . 25810 1 1016 . 1 1 125 125 LEU CD2 C 13 26.5064 0.0000 . 2 . . . C 110 LEU CD2 . 25810 1 1017 . 1 1 125 125 LEU N N 15 116.1835 0.0705 . 1 . . . C 110 LEU N . 25810 1 1018 . 1 1 126 126 LEU HD11 H 1 0.8639 0.0000 . 2 . . . C 111 LEU HD11 . 25810 1 1019 . 1 1 126 126 LEU HD12 H 1 0.8639 0.0000 . 2 . . . C 111 LEU HD12 . 25810 1 1020 . 1 1 126 126 LEU HD13 H 1 0.8639 0.0000 . 2 . . . C 111 LEU HD13 . 25810 1 1021 . 1 1 126 126 LEU CA C 13 55.6098 0.0000 . 1 . . . C 111 LEU CA . 25810 1 1022 . 1 1 126 126 LEU CB C 13 42.8924 0.0000 . 1 . . . C 111 LEU CB . 25810 1 1023 . 1 1 126 126 LEU CD1 C 13 24.9379 0.0000 . 2 . . . C 111 LEU CD1 . 25810 1 1024 . 1 1 127 127 GLY H H 1 7.9281 0.0080 . 1 . . . C 112 GLY H . 25810 1 1025 . 1 1 127 127 GLY HA2 H 1 3.9778 0.0223 . 2 . . . C 112 GLY HA2 . 25810 1 1026 . 1 1 127 127 GLY CA C 13 46.0667 0.0199 . 1 . . . C 112 GLY CA . 25810 1 1027 . 1 1 127 127 GLY N N 15 109.1982 0.0387 . 1 . . . C 112 GLY N . 25810 1 1028 . 1 1 128 128 ALA H H 1 8.2106 0.0109 . 1 . . . C 113 ALA H . 25810 1 1029 . 1 1 128 128 ALA HA H 1 4.2628 0.0066 . 1 . . . C 113 ALA HA . 25810 1 1030 . 1 1 128 128 ALA HB1 H 1 1.4446 0.0061 . 1 . . . C 113 ALA HB1 . 25810 1 1031 . 1 1 128 128 ALA HB2 H 1 1.4446 0.0061 . 1 . . . C 113 ALA HB2 . 25810 1 1032 . 1 1 128 128 ALA HB3 H 1 1.4446 0.0061 . 1 . . . C 113 ALA HB3 . 25810 1 1033 . 1 1 128 128 ALA CA C 13 53.4044 0.0205 . 1 . . . C 113 ALA CA . 25810 1 1034 . 1 1 128 128 ALA CB C 13 18.7130 0.0939 . 1 . . . C 113 ALA CB . 25810 1 1035 . 1 1 128 128 ALA N N 15 124.3742 0.0741 . 1 . . . C 113 ALA N . 25810 1 1036 . 1 1 129 129 ARG H H 1 7.9738 0.0076 . 1 . . . C 114 ARG H . 25810 1 1037 . 1 1 129 129 ARG HA H 1 4.2467 0.0097 . 1 . . . C 114 ARG HA . 25810 1 1038 . 1 1 129 129 ARG HB2 H 1 1.8492 0.0245 . 2 . . . C 114 ARG HB2 . 25810 1 1039 . 1 1 129 129 ARG HG2 H 1 1.6985 0.0082 . 2 . . . C 114 ARG HG2 . 25810 1 1040 . 1 1 129 129 ARG HD2 H 1 3.2103 0.0132 . 2 . . . C 114 ARG HD2 . 25810 1 1041 . 1 1 129 129 ARG CA C 13 56.5678 0.1778 . 1 . . . C 114 ARG CA . 25810 1 1042 . 1 1 129 129 ARG CB C 13 30.3890 0.0961 . 1 . . . C 114 ARG CB . 25810 1 1043 . 1 1 129 129 ARG CG C 13 27.2113 0.0047 . 1 . . . C 114 ARG CG . 25810 1 1044 . 1 1 129 129 ARG CD C 13 43.4907 0.0466 . 1 . . . C 114 ARG CD . 25810 1 1045 . 1 1 129 129 ARG N N 15 117.9467 0.0892 . 1 . . . C 114 ARG N . 25810 1 1046 . 1 1 130 130 ALA H H 1 7.9687 0.0078 . 1 . . . C 115 ALA H . 25810 1 1047 . 1 1 130 130 ALA HA H 1 4.2163 0.0000 . 1 . . . C 115 ALA HA . 25810 1 1048 . 1 1 130 130 ALA HB1 H 1 1.4042 0.0124 . 1 . . . C 115 ALA HB1 . 25810 1 1049 . 1 1 130 130 ALA HB2 H 1 1.4042 0.0124 . 1 . . . C 115 ALA HB2 . 25810 1 1050 . 1 1 130 130 ALA HB3 H 1 1.4042 0.0124 . 1 . . . C 115 ALA HB3 . 25810 1 1051 . 1 1 130 130 ALA CA C 13 52.7829 0.1265 . 1 . . . C 115 ALA CA . 25810 1 1052 . 1 1 130 130 ALA CB C 13 18.9154 0.1469 . 1 . . . C 115 ALA CB . 25810 1 1053 . 1 1 130 130 ALA N N 15 123.0791 0.0881 . 1 . . . C 115 ALA N . 25810 1 1054 . 1 1 131 131 LYS H H 1 8.3103 0.0041 . 1 . . . C 116 LYS H . 25810 1 1055 . 1 1 131 131 LYS HA H 1 4.2394 0.0000 . 1 . . . C 116 LYS HA . 25810 1 1056 . 1 1 131 131 LYS HB2 H 1 1.8259 0.0071 . 2 . . . C 116 LYS HB2 . 25810 1 1057 . 1 1 131 131 LYS HB3 H 1 1.8571 0.0096 . 2 . . . C 116 LYS HB3 . 25810 1 1058 . 1 1 131 131 LYS HG2 H 1 1.4679 0.0075 . 2 . . . C 116 LYS HG2 . 25810 1 1059 . 1 1 131 131 LYS HD2 H 1 1.4392 0.0170 . 2 . . . C 116 LYS HD2 . 25810 1 1060 . 1 1 131 131 LYS CA C 13 57.4210 0.0610 . 1 . . . C 116 LYS CA . 25810 1 1061 . 1 1 131 131 LYS CB C 13 33.3735 0.0438 . 1 . . . C 116 LYS CB . 25810 1 1062 . 1 1 131 131 LYS CG C 13 24.8229 0.0333 . 1 . . . C 116 LYS CG . 25810 1 1063 . 1 1 131 131 LYS CD C 13 29.2251 0.0254 . 1 . . . C 116 LYS CD . 25810 1 1064 . 1 1 131 131 LYS N N 15 120.5622 0.0957 . 1 . . . C 116 LYS N . 25810 1 1065 . 1 1 132 132 GLU H H 1 8.6459 0.0068 . 1 . . . C 117 GLU H . 25810 1 1066 . 1 1 132 132 GLU HA H 1 4.2588 0.0226 . 1 . . . C 117 GLU HA . 25810 1 1067 . 1 1 132 132 GLU HB2 H 1 1.9092 0.0097 . 2 . . . C 117 GLU HB2 . 25810 1 1068 . 1 1 132 132 GLU HB3 H 1 2.0891 0.0000 . 2 . . . C 117 GLU HB3 . 25810 1 1069 . 1 1 132 132 GLU HG2 H 1 2.2817 0.0005 . 2 . . . C 117 GLU HG2 . 25810 1 1070 . 1 1 132 132 GLU CA C 13 57.3471 0.0440 . 1 . . . C 117 GLU CA . 25810 1 1071 . 1 1 132 132 GLU CB C 13 30.0367 0.0263 . 1 . . . C 117 GLU CB . 25810 1 1072 . 1 1 132 132 GLU CG C 13 36.2329 0.0873 . 1 . . . C 117 GLU CG . 25810 1 1073 . 1 1 132 132 GLU N N 15 121.1149 0.0899 . 1 . . . C 117 GLU N . 25810 1 1074 . 1 1 133 133 SER H H 1 8.3462 0.0084 . 1 . . . C 118 SER H . 25810 1 1075 . 1 1 133 133 SER HA H 1 4.3217 0.0050 . 1 . . . C 118 SER HA . 25810 1 1076 . 1 1 133 133 SER HB2 H 1 3.7720 0.0000 . 2 . . . C 118 SER HB2 . 25810 1 1077 . 1 1 133 133 SER CA C 13 59.0821 0.1694 . 1 . . . C 118 SER CA . 25810 1 1078 . 1 1 133 133 SER CB C 13 63.6240 0.1139 . 1 . . . C 118 SER CB . 25810 1 1079 . 1 1 133 133 SER N N 15 115.6160 0.1961 . 1 . . . C 118 SER N . 25810 1 1080 . 1 1 134 134 LEU H H 1 7.9703 0.0122 . 1 . . . C 119 LEU H . 25810 1 1081 . 1 1 134 134 LEU HA H 1 4.3078 0.0252 . 1 . . . C 119 LEU HA . 25810 1 1082 . 1 1 134 134 LEU HB2 H 1 1.6540 0.0191 . 2 . . . C 119 LEU HB2 . 25810 1 1083 . 1 1 134 134 LEU HD11 H 1 0.8552 0.0000 . 2 . . . C 119 LEU HD11 . 25810 1 1084 . 1 1 134 134 LEU HD12 H 1 0.8552 0.0000 . 2 . . . C 119 LEU HD12 . 25810 1 1085 . 1 1 134 134 LEU HD13 H 1 0.8552 0.0000 . 2 . . . C 119 LEU HD13 . 25810 1 1086 . 1 1 134 134 LEU CA C 13 55.5031 0.1186 . 1 . . . C 119 LEU CA . 25810 1 1087 . 1 1 134 134 LEU CB C 13 42.2610 0.0000 . 1 . . . C 119 LEU CB . 25810 1 1088 . 1 1 134 134 LEU CG C 13 25.1021 0.0000 . 1 . . . C 119 LEU CG . 25810 1 1089 . 1 1 134 134 LEU N N 15 122.9842 0.1591 . 1 . . . C 119 LEU N . 25810 1 1090 . 1 1 135 135 ASP H H 1 8.1490 0.0060 . 1 . . . C 120 ASP H . 25810 1 1091 . 1 1 135 135 ASP HA H 1 4.6102 0.0107 . 1 . . . C 120 ASP HA . 25810 1 1092 . 1 1 135 135 ASP HB2 H 1 2.6570 0.0416 . 2 . . . C 120 ASP HB2 . 25810 1 1093 . 1 1 135 135 ASP HB3 H 1 2.7688 0.0006 . 2 . . . C 120 ASP HB3 . 25810 1 1094 . 1 1 135 135 ASP CA C 13 54.4515 0.0000 . 1 . . . C 120 ASP CA . 25810 1 1095 . 1 1 135 135 ASP CB C 13 41.0199 0.0000 . 1 . . . C 120 ASP CB . 25810 1 1096 . 1 1 135 135 ASP N N 15 120.5160 0.1250 . 1 . . . C 120 ASP N . 25810 1 1097 . 1 1 136 136 LEU H H 1 8.1107 0.0049 . 1 . . . C 121 LEU H . 25810 1 1098 . 1 1 136 136 LEU HA H 1 4.2752 0.0001 . 1 . . . C 121 LEU HA . 25810 1 1099 . 1 1 136 136 LEU HB2 H 1 1.6788 0.0065 . 2 . . . C 121 LEU HB2 . 25810 1 1100 . 1 1 136 136 LEU HD11 H 1 0.8558 0.0000 . 2 . . . C 121 LEU HD11 . 25810 1 1101 . 1 1 136 136 LEU HD12 H 1 0.8558 0.0000 . 2 . . . C 121 LEU HD12 . 25810 1 1102 . 1 1 136 136 LEU HD13 H 1 0.8558 0.0000 . 2 . . . C 121 LEU HD13 . 25810 1 1103 . 1 1 136 136 LEU HD21 H 1 0.8830 0.0252 . 2 . . . C 121 LEU HD21 . 25810 1 1104 . 1 1 136 136 LEU HD22 H 1 0.8830 0.0252 . 2 . . . C 121 LEU HD22 . 25810 1 1105 . 1 1 136 136 LEU HD23 H 1 0.8830 0.0252 . 2 . . . C 121 LEU HD23 . 25810 1 1106 . 1 1 136 136 LEU CA C 13 56.0214 0.0873 . 1 . . . C 121 LEU CA . 25810 1 1107 . 1 1 136 136 LEU CB C 13 42.0544 0.0406 . 1 . . . C 121 LEU CB . 25810 1 1108 . 1 1 136 136 LEU CG C 13 25.3653 0.0000 . 1 . . . C 121 LEU CG . 25810 1 1109 . 1 1 136 136 LEU CD1 C 13 17.7091 0.0287 . 2 . . . C 121 LEU CD1 . 25810 1 1110 . 1 1 136 136 LEU CD2 C 13 23.5212 0.0045 . 2 . . . C 121 LEU CD2 . 25810 1 1111 . 1 1 136 136 LEU N N 15 122.5977 0.0701 . 1 . . . C 121 LEU N . 25810 1 1112 . 1 1 137 137 ARG H H 1 8.1306 0.0033 . 1 . . . C 122 ARG H . 25810 1 1113 . 1 1 137 137 ARG HA H 1 4.2467 0.0086 . 1 . . . C 122 ARG HA . 25810 1 1114 . 1 1 137 137 ARG HB2 H 1 1.8835 0.0146 . 2 . . . C 122 ARG HB2 . 25810 1 1115 . 1 1 137 137 ARG HG2 H 1 1.6712 0.0035 . 2 . . . C 122 ARG HG2 . 25810 1 1116 . 1 1 137 137 ARG CA C 13 56.6146 0.0000 . 1 . . . C 122 ARG CA . 25810 1 1117 . 1 1 137 137 ARG CB C 13 30.4359 0.0265 . 1 . . . C 122 ARG CB . 25810 1 1118 . 1 1 137 137 ARG CG C 13 27.1785 0.0000 . 1 . . . C 122 ARG CG . 25810 1 1119 . 1 1 137 137 ARG N N 15 119.4249 0.0686 . 1 . . . C 122 ARG N . 25810 1 1120 . 1 1 138 138 ALA HB1 H 1 1.3465 0.0000 . 1 . . . C 123 ALA HB1 . 25810 1 1121 . 1 1 138 138 ALA HB2 H 1 1.3465 0.0000 . 1 . . . C 123 ALA HB2 . 25810 1 1122 . 1 1 138 138 ALA HB3 H 1 1.3465 0.0000 . 1 . . . C 123 ALA HB3 . 25810 1 1123 . 1 1 138 138 ALA CA C 13 53.1435 0.0000 . 1 . . . C 123 ALA CA . 25810 1 1124 . 1 1 138 138 ALA CB C 13 19.1231 0.0352 . 1 . . . C 123 ALA CB . 25810 1 1125 . 1 1 139 139 HIS H H 1 8.1851 0.0072 . 1 . . . C 124 HIS H . 25810 1 1126 . 1 1 139 139 HIS CA C 13 56.0972 0.0000 . 1 . . . C 124 HIS CA . 25810 1 1127 . 1 1 139 139 HIS CB C 13 30.4248 0.0000 . 1 . . . C 124 HIS CB . 25810 1 1128 . 1 1 139 139 HIS N N 15 117.0753 0.0322 . 1 . . . C 124 HIS N . 25810 1 1129 . 1 1 140 140 LEU HA H 1 4.3540 0.0072 . 1 . . . C 125 LEU HA . 25810 1 1130 . 1 1 140 140 LEU HB2 H 1 1.6348 0.0013 . 2 . . . C 125 LEU HB2 . 25810 1 1131 . 1 1 140 140 LEU HD11 H 1 0.9026 0.0000 . 2 . . . C 125 LEU HD11 . 25810 1 1132 . 1 1 140 140 LEU HD12 H 1 0.9026 0.0000 . 2 . . . C 125 LEU HD12 . 25810 1 1133 . 1 1 140 140 LEU HD13 H 1 0.9026 0.0000 . 2 . . . C 125 LEU HD13 . 25810 1 1134 . 1 1 140 140 LEU CA C 13 55.2574 0.0707 . 1 . . . C 125 LEU CA . 25810 1 1135 . 1 1 140 140 LEU CB C 13 42.3009 0.0425 . 1 . . . C 125 LEU CB . 25810 1 1136 . 1 1 140 140 LEU CG C 13 27.1884 0.0000 . 1 . . . C 125 LEU CG . 25810 1 1137 . 1 1 140 140 LEU CD1 C 13 23.3801 0.0000 . 2 . . . C 125 LEU CD1 . 25810 1 1138 . 1 1 140 140 LEU CD2 C 13 25.2233 0.0000 . 2 . . . C 125 LEU CD2 . 25810 1 1139 . 1 1 141 141 LYS H H 1 7.7667 0.0203 . 1 . . . C 126 LYS H . 25810 1 1140 . 1 1 141 141 LYS HA H 1 4.1436 0.0000 . 1 . . . C 126 LYS HA . 25810 1 1141 . 1 1 141 141 LYS HB2 H 1 1.7174 0.0016 . 2 . . . C 126 LYS HB2 . 25810 1 1142 . 1 1 141 141 LYS HB3 H 1 1.8200 0.0000 . 2 . . . C 126 LYS HB3 . 25810 1 1143 . 1 1 141 141 LYS CA C 13 57.7301 0.0000 . 1 . . . C 126 LYS CA . 25810 1 1144 . 1 1 141 141 LYS CB C 13 33.7979 0.0187 . 1 . . . C 126 LYS CB . 25810 1 1145 . 1 1 141 141 LYS N N 15 126.6425 0.0611 . 1 . . . C 126 LYS N . 25810 1 stop_ save_