data_30062 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30062 _Entry.Title ; NMR Derived Structure of Ca2+ Calmodulin bound to Phosphorylated PSD-95 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-06 _Entry.Accession_date 2016-04-06 _Entry.Last_release_date 2016-04-21 _Entry.Original_release_date 2016-04-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Turner M. L. . . 30062 2 J. Ames J. B. . . 30062 3 D. Anderson D. E. . . 30062 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'METAL BINDING PROTEIN' . 30062 PSD-95 . 30062 'Voltage-Gated Channel' . 30062 calmodulin . 30062 phosphorylated . 30062 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30062 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 440 30062 '15N chemical shifts' 143 30062 '1H chemical shifts' 580 30062 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 2 . . 2019-07-19 2016-04-06 update BMRB 'update entry citation' 30062 1 . . 2017-10-19 2016-04-06 original author 'original release' 30062 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5J7J 'BMRB Entry Tracking System' 30062 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30062 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29118000 _Citation.Full_citation . _Citation.Title ; Ca2+/calmodulin binding to PSD-95 mediates homeostatic synaptic scaling down ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'The EMBO journal' _Citation.Journal_volume 37 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1460-2075 _Citation.Journal_CSD 0353 _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 122 _Citation.Page_last 138 _Citation.Year 2018 _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 Dhrubajyoti Chowdhury D. . . . 30062 1 2 Matthew Turner M. . . . 30062 1 3 Tommaso Patriarchi T. . . . 30062 1 4 Anne Hergarden A. C. . . 30062 1 5 David Anderson D. . . . 30062 1 6 Yonghong Zhang Y. . . . 30062 1 7 Junqing Sun J. . . . 30062 1 8 Chao-Yin Chen C. Y. . . 30062 1 9 James Ames J. B. . . 30062 1 10 Johannes Hell J. W. . . 30062 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30062 _Assembly.ID 1 _Assembly.Name 'Calmodulin, Disks large homolog 4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 A yes . . . . . . 30062 1 2 'CALCIUM ION' 2 $entity_CA B B no . . . . . . 30062 1 3 'PHOSPHOTHREONINE, 1' 3 $entity_TPO C C no . . . . . . 30062 1 4 'PHOSPHOTHREONINE, 2' 3 $entity_TPO D D no . . . . . . 30062 1 5 'PHOSPHOTHREONINE, 3' 3 $entity_TPO E E no . . . . . . 30062 1 6 'PHOSPHOTHREONINE, 4' 3 $entity_TPO F F no . . . . . . 30062 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30062 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Calmodulin _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 ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16721.350 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Xenopus laevis Calmodulin' _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 CaM na 30062 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 30062 1 2 2 ASP . 30062 1 3 3 GLN . 30062 1 4 4 LEU . 30062 1 5 5 THR . 30062 1 6 6 GLU . 30062 1 7 7 GLU . 30062 1 8 8 GLN . 30062 1 9 9 ILE . 30062 1 10 10 ALA . 30062 1 11 11 GLU . 30062 1 12 12 PHE . 30062 1 13 13 LYS . 30062 1 14 14 GLU . 30062 1 15 15 ALA . 30062 1 16 16 PHE . 30062 1 17 17 SER . 30062 1 18 18 LEU . 30062 1 19 19 PHE . 30062 1 20 20 ASP . 30062 1 21 21 LYS . 30062 1 22 22 ASP . 30062 1 23 23 GLY . 30062 1 24 24 ASP . 30062 1 25 25 GLY . 30062 1 26 26 THR . 30062 1 27 27 ILE . 30062 1 28 28 THR . 30062 1 29 29 THR . 30062 1 30 30 LYS . 30062 1 31 31 GLU . 30062 1 32 32 LEU . 30062 1 33 33 GLY . 30062 1 34 34 THR . 30062 1 35 35 VAL . 30062 1 36 36 MET . 30062 1 37 37 ARG . 30062 1 38 38 SER . 30062 1 39 39 LEU . 30062 1 40 40 GLY . 30062 1 41 41 GLN . 30062 1 42 42 ASN . 30062 1 43 43 PRO . 30062 1 44 44 THR . 30062 1 45 45 GLU . 30062 1 46 46 ALA . 30062 1 47 47 GLU . 30062 1 48 48 LEU . 30062 1 49 49 GLN . 30062 1 50 50 ASP . 30062 1 51 51 MET . 30062 1 52 52 ILE . 30062 1 53 53 ASN . 30062 1 54 54 GLU . 30062 1 55 55 VAL . 30062 1 56 56 ASP . 30062 1 57 57 ALA . 30062 1 58 58 ASP . 30062 1 59 59 GLY . 30062 1 60 60 ASN . 30062 1 61 61 GLY . 30062 1 62 62 THR . 30062 1 63 63 ILE . 30062 1 64 64 ASP . 30062 1 65 65 PHE . 30062 1 66 66 PRO . 30062 1 67 67 GLU . 30062 1 68 68 PHE . 30062 1 69 69 LEU . 30062 1 70 70 THR . 30062 1 71 71 MET . 30062 1 72 72 MET . 30062 1 73 73 ALA . 30062 1 74 74 ARG . 30062 1 75 75 LYS . 30062 1 76 76 MET . 30062 1 77 77 LYS . 30062 1 78 78 ASP . 30062 1 79 79 THR . 30062 1 80 80 ASP . 30062 1 81 81 SER . 30062 1 82 82 GLU . 30062 1 83 83 GLU . 30062 1 84 84 GLU . 30062 1 85 85 ILE . 30062 1 86 86 ARG . 30062 1 87 87 GLU . 30062 1 88 88 ALA . 30062 1 89 89 PHE . 30062 1 90 90 ARG . 30062 1 91 91 VAL . 30062 1 92 92 PHE . 30062 1 93 93 ASP . 30062 1 94 94 LYS . 30062 1 95 95 ASP . 30062 1 96 96 GLY . 30062 1 97 97 ASN . 30062 1 98 98 GLY . 30062 1 99 99 TYR . 30062 1 100 100 ILE . 30062 1 101 101 SER . 30062 1 102 102 ALA . 30062 1 103 103 ALA . 30062 1 104 104 GLU . 30062 1 105 105 LEU . 30062 1 106 106 ARG . 30062 1 107 107 HIS . 30062 1 108 108 VAL . 30062 1 109 109 MET . 30062 1 110 110 THR . 30062 1 111 111 ASN . 30062 1 112 112 LEU . 30062 1 113 113 GLY . 30062 1 114 114 GLU . 30062 1 115 115 LYS . 30062 1 116 116 LEU . 30062 1 117 117 THR . 30062 1 118 118 ASP . 30062 1 119 119 GLU . 30062 1 120 120 GLU . 30062 1 121 121 VAL . 30062 1 122 122 ASP . 30062 1 123 123 GLU . 30062 1 124 124 MET . 30062 1 125 125 ILE . 30062 1 126 126 ARG . 30062 1 127 127 GLU . 30062 1 128 128 ALA . 30062 1 129 129 ASP . 30062 1 130 130 ILE . 30062 1 131 131 ASP . 30062 1 132 132 GLY . 30062 1 133 133 ASP . 30062 1 134 134 GLY . 30062 1 135 135 GLN . 30062 1 136 136 VAL . 30062 1 137 137 ASN . 30062 1 138 138 TYR . 30062 1 139 139 GLU . 30062 1 140 140 GLU . 30062 1 141 141 PHE . 30062 1 142 142 VAL . 30062 1 143 143 GLN . 30062 1 144 144 MET . 30062 1 145 145 MET . 30062 1 146 146 THR . 30062 1 147 147 ALA . 30062 1 148 148 LYS . 30062 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 30062 1 . ASP 2 2 30062 1 . GLN 3 3 30062 1 . LEU 4 4 30062 1 . THR 5 5 30062 1 . GLU 6 6 30062 1 . GLU 7 7 30062 1 . GLN 8 8 30062 1 . ILE 9 9 30062 1 . ALA 10 10 30062 1 . GLU 11 11 30062 1 . PHE 12 12 30062 1 . LYS 13 13 30062 1 . GLU 14 14 30062 1 . ALA 15 15 30062 1 . PHE 16 16 30062 1 . SER 17 17 30062 1 . LEU 18 18 30062 1 . PHE 19 19 30062 1 . ASP 20 20 30062 1 . LYS 21 21 30062 1 . ASP 22 22 30062 1 . GLY 23 23 30062 1 . ASP 24 24 30062 1 . GLY 25 25 30062 1 . THR 26 26 30062 1 . ILE 27 27 30062 1 . THR 28 28 30062 1 . THR 29 29 30062 1 . LYS 30 30 30062 1 . GLU 31 31 30062 1 . LEU 32 32 30062 1 . GLY 33 33 30062 1 . THR 34 34 30062 1 . VAL 35 35 30062 1 . MET 36 36 30062 1 . ARG 37 37 30062 1 . SER 38 38 30062 1 . LEU 39 39 30062 1 . GLY 40 40 30062 1 . GLN 41 41 30062 1 . ASN 42 42 30062 1 . PRO 43 43 30062 1 . THR 44 44 30062 1 . GLU 45 45 30062 1 . ALA 46 46 30062 1 . GLU 47 47 30062 1 . LEU 48 48 30062 1 . GLN 49 49 30062 1 . ASP 50 50 30062 1 . MET 51 51 30062 1 . ILE 52 52 30062 1 . ASN 53 53 30062 1 . GLU 54 54 30062 1 . VAL 55 55 30062 1 . ASP 56 56 30062 1 . ALA 57 57 30062 1 . ASP 58 58 30062 1 . GLY 59 59 30062 1 . ASN 60 60 30062 1 . GLY 61 61 30062 1 . THR 62 62 30062 1 . ILE 63 63 30062 1 . ASP 64 64 30062 1 . PHE 65 65 30062 1 . PRO 66 66 30062 1 . GLU 67 67 30062 1 . PHE 68 68 30062 1 . LEU 69 69 30062 1 . THR 70 70 30062 1 . MET 71 71 30062 1 . MET 72 72 30062 1 . ALA 73 73 30062 1 . ARG 74 74 30062 1 . LYS 75 75 30062 1 . MET 76 76 30062 1 . LYS 77 77 30062 1 . ASP 78 78 30062 1 . THR 79 79 30062 1 . ASP 80 80 30062 1 . SER 81 81 30062 1 . GLU 82 82 30062 1 . GLU 83 83 30062 1 . GLU 84 84 30062 1 . ILE 85 85 30062 1 . ARG 86 86 30062 1 . GLU 87 87 30062 1 . ALA 88 88 30062 1 . PHE 89 89 30062 1 . ARG 90 90 30062 1 . VAL 91 91 30062 1 . PHE 92 92 30062 1 . ASP 93 93 30062 1 . LYS 94 94 30062 1 . ASP 95 95 30062 1 . GLY 96 96 30062 1 . ASN 97 97 30062 1 . GLY 98 98 30062 1 . TYR 99 99 30062 1 . ILE 100 100 30062 1 . SER 101 101 30062 1 . ALA 102 102 30062 1 . ALA 103 103 30062 1 . GLU 104 104 30062 1 . LEU 105 105 30062 1 . ARG 106 106 30062 1 . HIS 107 107 30062 1 . VAL 108 108 30062 1 . MET 109 109 30062 1 . THR 110 110 30062 1 . ASN 111 111 30062 1 . LEU 112 112 30062 1 . GLY 113 113 30062 1 . GLU 114 114 30062 1 . LYS 115 115 30062 1 . LEU 116 116 30062 1 . THR 117 117 30062 1 . ASP 118 118 30062 1 . GLU 119 119 30062 1 . GLU 120 120 30062 1 . VAL 121 121 30062 1 . ASP 122 122 30062 1 . GLU 123 123 30062 1 . MET 124 124 30062 1 . ILE 125 125 30062 1 . ARG 126 126 30062 1 . GLU 127 127 30062 1 . ALA 128 128 30062 1 . ASP 129 129 30062 1 . ILE 130 130 30062 1 . ASP 131 131 30062 1 . GLY 132 132 30062 1 . ASP 133 133 30062 1 . GLY 134 134 30062 1 . GLN 135 135 30062 1 . VAL 136 136 30062 1 . ASN 137 137 30062 1 . TYR 138 138 30062 1 . GLU 139 139 30062 1 . GLU 140 140 30062 1 . PHE 141 141 30062 1 . VAL 142 142 30062 1 . GLN 143 143 30062 1 . MET 144 144 30062 1 . MET 145 145 30062 1 . THR 146 146 30062 1 . ALA 147 147 30062 1 . LYS 148 148 30062 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 30062 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 . _Entity.Nonpolymer_comp_label . _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 30062 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 30062 2 CA 'Three letter code' 30062 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 30062 2 stop_ save_ save_entity_TPO _Entity.Sf_category entity _Entity.Sf_framecode entity_TPO _Entity.Entry_ID 30062 _Entity.ID 3 _Entity.BMRB_code TPO _Entity.Name PHOSPHOTHREONINE _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 199.099 _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 PHOSPHOTHREONINE BMRB 30062 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID PHOSPHOTHREONINE BMRB 30062 3 TPO 'Three letter code' 30062 3 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 TPO $chem_comp_TPO 30062 3 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 30062 _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 . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . 'calm1, calm2' . 30062 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 30062 _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' . . 562 Escherichia coli . . . . . . . . . . 30062 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 30062 _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.Atom_nomenclature_source . _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 30062 CA InChI=1S/Ca/q+2 InChI InChI 1.03 30062 CA [Ca++] SMILES CACTVS 3.341 30062 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 30062 CA [Ca+2] SMILES ACDLabs 10.04 30062 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 30062 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30062 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 30062 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30062 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 . 30062 CA stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 30062 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 30062 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30062 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30062 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 30062 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 30062 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 30062 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 30062 TPO 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 '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30062 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 30062 TPO 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 . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 30062 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 30062 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 30062 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 30062 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 30062 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 30062 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 30062 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 30062 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 30062 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 30062 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 30062 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 30062 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 30062 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 30062 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 30062 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 30062 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 30062 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 30062 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 30062 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 30062 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 30062 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 30062 TPO 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 . 30062 TPO 2 . SING N H no N 2 . 30062 TPO 3 . SING N H2 no N 3 . 30062 TPO 4 . SING CA CB no N 4 . 30062 TPO 5 . SING CA C no N 5 . 30062 TPO 6 . SING CA HA no N 6 . 30062 TPO 7 . SING CB CG2 no N 7 . 30062 TPO 8 . SING CB OG1 no N 8 . 30062 TPO 9 . SING CB HB no N 9 . 30062 TPO 10 . SING CG2 HG21 no N 10 . 30062 TPO 11 . SING CG2 HG22 no N 11 . 30062 TPO 12 . SING CG2 HG23 no N 12 . 30062 TPO 13 . SING OG1 P no N 13 . 30062 TPO 14 . DOUB P O1P no N 14 . 30062 TPO 15 . SING P O2P no N 15 . 30062 TPO 16 . SING P O3P no N 16 . 30062 TPO 17 . SING O2P HOP2 no N 17 . 30062 TPO 18 . SING O3P HOP3 no N 18 . 30062 TPO 19 . DOUB C O no N 19 . 30062 TPO 20 . SING C OXT no N 20 . 30062 TPO 21 . SING OXT HXT no N 21 . 30062 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30062 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM [U-100% 13C; U-100% 15N] Calmodulin, 750 uM PSD-95 phosphorylated, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Calmodulin '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 500 . . uM . . . . 30062 1 2 'PSD-95 phosphorylated' 'natural abundance' . . . . . . 750 . . uM . . . . 30062 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30062 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30062 1 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 30062 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 30062 1 pH 7 . pH 30062 1 pressure 1 . atm 30062 1 temperature 318 . K 30062 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30062 _Software.ID 1 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 30062 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30062 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30062 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30062 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30062 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30062 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30062 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30062 3 . 'peak picking' 30062 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30062 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30062 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30062 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 30062 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 2 'IPAP HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30062 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30062 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.000 internal indirect 0.25144953 . . . . . 30062 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30062 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30062 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30062 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30062 1 2 'IPAP HSQC' . . . 30062 1 3 '3D 1H-15N NOESY' . . . 30062 1 4 '3D HCCH-TOCSY' . . . 30062 1 5 '3D CBCA(CO)NH' . . . 30062 1 6 '3D HNCO' . . . 30062 1 7 '3D HBHA(CO)NH' . . . 30062 1 8 '3D 1H-13C NOESY aliphatic' . . . 30062 1 9 '2D 1H-13C HSQC aliphatic' . . . 30062 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 30062 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP HA H 1 4.470 0.040 . 1 . . . . A 2 ASP HA . 30062 1 2 . 1 1 2 2 ASP HB2 H 1 2.403 0.040 . 2 . . . . A 2 ASP HB2 . 30062 1 3 . 1 1 2 2 ASP HB3 H 1 2.503 0.040 . 2 . . . . A 2 ASP HB3 . 30062 1 4 . 1 1 2 2 ASP C C 13 175.630 0.200 . 1 . . . . A 2 ASP C . 30062 1 5 . 1 1 2 2 ASP CA C 13 54.745 0.200 . 1 . . . . A 2 ASP CA . 30062 1 6 . 1 1 2 2 ASP CB C 13 41.500 0.200 . 1 . . . . A 2 ASP CB . 30062 1 7 . 1 1 3 3 GLN H H 1 8.287 0.001 . 1 . . . . A 3 GLN H . 30062 1 8 . 1 1 3 3 GLN HA H 1 4.225 0.040 . 1 . . . . A 3 GLN HA . 30062 1 9 . 1 1 3 3 GLN HB2 H 1 1.872 0.040 . 2 . . . . A 3 GLN HB2 . 30062 1 10 . 1 1 3 3 GLN HB3 H 1 1.920 0.040 . 2 . . . . A 3 GLN HB3 . 30062 1 11 . 1 1 3 3 GLN C C 13 175.599 0.200 . 1 . . . . A 3 GLN C . 30062 1 12 . 1 1 3 3 GLN CA C 13 55.603 0.079 . 1 . . . . A 3 GLN CA . 30062 1 13 . 1 1 3 3 GLN CB C 13 29.852 0.020 . 1 . . . . A 3 GLN CB . 30062 1 14 . 1 1 3 3 GLN N N 15 120.104 0.023 . 1 . . . . A 3 GLN N . 30062 1 15 . 1 1 4 4 LEU HA H 1 4.507 0.040 . 1 . . . . A 4 LEU HA . 30062 1 16 . 1 1 4 4 LEU HB2 H 1 1.341 0.040 . 2 . . . . A 4 LEU HB2 . 30062 1 17 . 1 1 4 4 LEU HB3 H 1 1.558 0.040 . 2 . . . . A 4 LEU HB3 . 30062 1 18 . 1 1 4 4 LEU H H 1 8.229 0.001 . 1 . . . . A 4 LEU H . 30062 1 19 . 1 1 4 4 LEU C C 13 177.609 0.200 . 1 . . . . A 4 LEU C . 30062 1 20 . 1 1 4 4 LEU CA C 13 54.514 0.010 . 1 . . . . A 4 LEU CA . 30062 1 21 . 1 1 4 4 LEU CB C 13 43.654 0.007 . 1 . . . . A 4 LEU CB . 30062 1 22 . 1 1 4 4 LEU N N 15 123.461 0.020 . 1 . . . . A 4 LEU N . 30062 1 23 . 1 1 5 5 THR H H 1 8.655 0.001 . 1 . . . . A 5 THR H . 30062 1 24 . 1 1 5 5 THR HA H 1 4.312 0.040 . 1 . . . . A 5 THR HA . 30062 1 25 . 1 1 5 5 THR HB H 1 4.622 0.040 . 1 . . . . A 5 THR HB . 30062 1 26 . 1 1 5 5 THR C C 13 175.482 0.200 . 1 . . . . A 5 THR C . 30062 1 27 . 1 1 5 5 THR CA C 13 60.522 0.036 . 1 . . . . A 5 THR CA . 30062 1 28 . 1 1 5 5 THR CB C 13 71.213 0.052 . 1 . . . . A 5 THR CB . 30062 1 29 . 1 1 5 5 THR N N 15 113.490 0.013 . 1 . . . . A 5 THR N . 30062 1 30 . 1 1 6 6 GLU H H 1 8.989 0.001 . 1 . . . . A 6 GLU H . 30062 1 31 . 1 1 6 6 GLU HA H 1 3.812 0.040 . 1 . . . . A 6 GLU HA . 30062 1 32 . 1 1 6 6 GLU HB2 H 1 1.905 0.040 . 2 . . . . A 6 GLU HB2 . 30062 1 33 . 1 1 6 6 GLU HB3 H 1 1.901 0.040 . 2 . . . . A 6 GLU HB3 . 30062 1 34 . 1 1 6 6 GLU C C 13 179.456 0.200 . 1 . . . . A 6 GLU C . 30062 1 35 . 1 1 6 6 GLU CA C 13 60.180 0.010 . 1 . . . . A 6 GLU CA . 30062 1 36 . 1 1 6 6 GLU CB C 13 29.282 0.011 . 1 . . . . A 6 GLU CB . 30062 1 37 . 1 1 6 6 GLU N N 15 120.946 0.017 . 1 . . . . A 6 GLU N . 30062 1 38 . 1 1 7 7 GLU H H 1 8.695 0.003 . 1 . . . . A 7 GLU H . 30062 1 39 . 1 1 7 7 GLU HA H 1 3.898 0.040 . 1 . . . . A 7 GLU HA . 30062 1 40 . 1 1 7 7 GLU HB2 H 1 1.842 0.040 . 2 . . . . A 7 GLU HB2 . 30062 1 41 . 1 1 7 7 GLU HB3 H 1 1.842 0.040 . 2 . . . . A 7 GLU HB3 . 30062 1 42 . 1 1 7 7 GLU C C 13 179.053 0.200 . 1 . . . . A 7 GLU C . 30062 1 43 . 1 1 7 7 GLU CA C 13 60.106 0.057 . 1 . . . . A 7 GLU CA . 30062 1 44 . 1 1 7 7 GLU CB C 13 29.160 0.012 . 1 . . . . A 7 GLU CB . 30062 1 45 . 1 1 7 7 GLU N N 15 119.900 0.063 . 1 . . . . A 7 GLU N . 30062 1 46 . 1 1 8 8 GLN H H 1 7.687 0.002 . 1 . . . . A 8 GLN H . 30062 1 47 . 1 1 8 8 GLN HA H 1 3.688 0.040 . 1 . . . . A 8 GLN HA . 30062 1 48 . 1 1 8 8 GLN HB2 H 1 1.473 0.040 . 2 . . . . A 8 GLN HB2 . 30062 1 49 . 1 1 8 8 GLN HB3 H 1 2.192 0.040 . 2 . . . . A 8 GLN HB3 . 30062 1 50 . 1 1 8 8 GLN C C 13 178.190 0.200 . 1 . . . . A 8 GLN C . 30062 1 51 . 1 1 8 8 GLN CA C 13 58.632 0.036 . 1 . . . . A 8 GLN CA . 30062 1 52 . 1 1 8 8 GLN CB C 13 29.206 0.014 . 1 . . . . A 8 GLN CB . 30062 1 53 . 1 1 8 8 GLN N N 15 120.530 0.018 . 1 . . . . A 8 GLN N . 30062 1 54 . 1 1 9 9 ILE H H 1 8.345 0.001 . 1 . . . . A 9 ILE H . 30062 1 55 . 1 1 9 9 ILE HA H 1 3.525 0.040 . 1 . . . . A 9 ILE HA . 30062 1 56 . 1 1 9 9 ILE HB H 1 1.825 0.040 . 1 . . . . A 9 ILE HB . 30062 1 57 . 1 1 9 9 ILE HD11 H 1 0.874 0.040 . 1 . . . . A 9 ILE HD11 . 30062 1 58 . 1 1 9 9 ILE HD12 H 1 0.874 0.040 . 1 . . . . A 9 ILE HD12 . 30062 1 59 . 1 1 9 9 ILE HD13 H 1 0.874 0.040 . 1 . . . . A 9 ILE HD13 . 30062 1 60 . 1 1 9 9 ILE C C 13 177.782 0.200 . 1 . . . . A 9 ILE C . 30062 1 61 . 1 1 9 9 ILE CA C 13 66.318 0.005 . 1 . . . . A 9 ILE CA . 30062 1 62 . 1 1 9 9 ILE CB C 13 37.740 0.015 . 1 . . . . A 9 ILE CB . 30062 1 63 . 1 1 9 9 ILE CD1 C 13 13.011 0.000 . 1 . . . . A 9 ILE CD1 . 30062 1 64 . 1 1 9 9 ILE N N 15 119.909 0.038 . 1 . . . . A 9 ILE N . 30062 1 65 . 1 1 10 10 ALA H H 1 7.973 0.001 . 1 . . . . A 10 ALA H . 30062 1 66 . 1 1 10 10 ALA HA H 1 3.962 0.040 . 1 . . . . A 10 ALA HA . 30062 1 67 . 1 1 10 10 ALA HB1 H 1 1.364 0.040 . 1 . . . . A 10 ALA HB1 . 30062 1 68 . 1 1 10 10 ALA HB2 H 1 1.364 0.040 . 1 . . . . A 10 ALA HB2 . 30062 1 69 . 1 1 10 10 ALA HB3 H 1 1.364 0.040 . 1 . . . . A 10 ALA HB3 . 30062 1 70 . 1 1 10 10 ALA C C 13 181.052 0.200 . 1 . . . . A 10 ALA C . 30062 1 71 . 1 1 10 10 ALA CA C 13 55.642 0.025 . 1 . . . . A 10 ALA CA . 30062 1 72 . 1 1 10 10 ALA CB C 13 17.953 0.004 . 1 . . . . A 10 ALA CB . 30062 1 73 . 1 1 10 10 ALA N N 15 121.730 0.014 . 1 . . . . A 10 ALA N . 30062 1 74 . 1 1 11 11 GLU H H 1 7.778 0.002 . 1 . . . . A 11 GLU H . 30062 1 75 . 1 1 11 11 GLU HA H 1 4.002 0.040 . 1 . . . . A 11 GLU HA . 30062 1 76 . 1 1 11 11 GLU HB2 H 1 1.835 0.040 . 2 . . . . A 11 GLU HB2 . 30062 1 77 . 1 1 11 11 GLU HB3 H 1 1.899 0.040 . 2 . . . . A 11 GLU HB3 . 30062 1 78 . 1 1 11 11 GLU C C 13 180.462 0.200 . 1 . . . . A 11 GLU C . 30062 1 79 . 1 1 11 11 GLU CA C 13 59.391 0.036 . 1 . . . . A 11 GLU CA . 30062 1 80 . 1 1 11 11 GLU CB C 13 29.227 0.001 . 1 . . . . A 11 GLU CB . 30062 1 81 . 1 1 11 11 GLU N N 15 119.937 0.037 . 1 . . . . A 11 GLU N . 30062 1 82 . 1 1 12 12 PHE H H 1 8.592 0.001 . 1 . . . . A 12 PHE H . 30062 1 83 . 1 1 12 12 PHE HA H 1 4.868 0.040 . 1 . . . . A 12 PHE HA . 30062 1 84 . 1 1 12 12 PHE HB2 H 1 3.315 0.040 . 2 . . . . A 12 PHE HB2 . 30062 1 85 . 1 1 12 12 PHE HB3 H 1 3.298 0.040 . 2 . . . . A 12 PHE HB3 . 30062 1 86 . 1 1 12 12 PHE C C 13 178.733 0.200 . 1 . . . . A 12 PHE C . 30062 1 87 . 1 1 12 12 PHE CA C 13 59.092 0.039 . 1 . . . . A 12 PHE CA . 30062 1 88 . 1 1 12 12 PHE CB C 13 37.716 0.008 . 1 . . . . A 12 PHE CB . 30062 1 89 . 1 1 12 12 PHE N N 15 120.486 0.023 . 1 . . . . A 12 PHE N . 30062 1 90 . 1 1 13 13 LYS H H 1 9.152 0.001 . 1 . . . . A 13 LYS H . 30062 1 91 . 1 1 13 13 LYS HA H 1 3.861 0.040 . 1 . . . . A 13 LYS HA . 30062 1 92 . 1 1 13 13 LYS HB2 H 1 1.794 0.040 . 2 . . . . A 13 LYS HB2 . 30062 1 93 . 1 1 13 13 LYS HB3 H 1 1.791 0.040 . 2 . . . . A 13 LYS HB3 . 30062 1 94 . 1 1 13 13 LYS C C 13 179.303 0.200 . 1 . . . . A 13 LYS C . 30062 1 95 . 1 1 13 13 LYS CA C 13 60.145 0.055 . 1 . . . . A 13 LYS CA . 30062 1 96 . 1 1 13 13 LYS CB C 13 31.962 0.011 . 1 . . . . A 13 LYS CB . 30062 1 97 . 1 1 13 13 LYS N N 15 124.032 0.020 . 1 . . . . A 13 LYS N . 30062 1 98 . 1 1 14 14 GLU H H 1 7.791 0.001 . 1 . . . . A 14 GLU H . 30062 1 99 . 1 1 14 14 GLU HA H 1 3.992 0.040 . 1 . . . . A 14 GLU HA . 30062 1 100 . 1 1 14 14 GLU HB2 H 1 2.071 0.040 . 2 . . . . A 14 GLU HB2 . 30062 1 101 . 1 1 14 14 GLU HB3 H 1 2.073 0.040 . 2 . . . . A 14 GLU HB3 . 30062 1 102 . 1 1 14 14 GLU C C 13 179.566 0.200 . 1 . . . . A 14 GLU C . 30062 1 103 . 1 1 14 14 GLU CA C 13 59.609 0.053 . 1 . . . . A 14 GLU CA . 30062 1 104 . 1 1 14 14 GLU CB C 13 29.194 0.007 . 1 . . . . A 14 GLU CB . 30062 1 105 . 1 1 14 14 GLU N N 15 120.847 0.051 . 1 . . . . A 14 GLU N . 30062 1 106 . 1 1 15 15 ALA H H 1 7.938 0.002 . 1 . . . . A 15 ALA H . 30062 1 107 . 1 1 15 15 ALA HA H 1 4.138 0.040 . 1 . . . . A 15 ALA HA . 30062 1 108 . 1 1 15 15 ALA HB1 H 1 1.827 0.040 . 1 . . . . A 15 ALA HB1 . 30062 1 109 . 1 1 15 15 ALA HB2 H 1 1.827 0.040 . 1 . . . . A 15 ALA HB2 . 30062 1 110 . 1 1 15 15 ALA HB3 H 1 1.827 0.040 . 1 . . . . A 15 ALA HB3 . 30062 1 111 . 1 1 15 15 ALA C C 13 178.864 0.200 . 1 . . . . A 15 ALA C . 30062 1 112 . 1 1 15 15 ALA CA C 13 55.372 0.002 . 1 . . . . A 15 ALA CA . 30062 1 113 . 1 1 15 15 ALA CB C 13 18.389 0.005 . 1 . . . . A 15 ALA CB . 30062 1 114 . 1 1 15 15 ALA N N 15 123.127 0.014 . 1 . . . . A 15 ALA N . 30062 1 115 . 1 1 16 16 PHE H H 1 8.732 0.001 . 1 . . . . A 16 PHE H . 30062 1 116 . 1 1 16 16 PHE HA H 1 3.121 0.040 . 1 . . . . A 16 PHE HA . 30062 1 117 . 1 1 16 16 PHE HB2 H 1 2.747 0.040 . 2 . . . . A 16 PHE HB2 . 30062 1 118 . 1 1 16 16 PHE HB3 H 1 2.739 0.040 . 2 . . . . A 16 PHE HB3 . 30062 1 119 . 1 1 16 16 PHE C C 13 177.570 0.200 . 1 . . . . A 16 PHE C . 30062 1 120 . 1 1 16 16 PHE CA C 13 61.987 0.018 . 1 . . . . A 16 PHE CA . 30062 1 121 . 1 1 16 16 PHE CB C 13 39.728 0.012 . 1 . . . . A 16 PHE CB . 30062 1 122 . 1 1 16 16 PHE N N 15 119.462 0.027 . 1 . . . . A 16 PHE N . 30062 1 123 . 1 1 17 17 SER H H 1 7.980 0.001 . 1 . . . . A 17 SER H . 30062 1 124 . 1 1 17 17 SER HA H 1 3.935 0.040 . 1 . . . . A 17 SER HA . 30062 1 125 . 1 1 17 17 SER HB2 H 1 3.867 0.040 . 2 . . . . A 17 SER HB2 . 30062 1 126 . 1 1 17 17 SER HB3 H 1 3.891 0.040 . 2 . . . . A 17 SER HB3 . 30062 1 127 . 1 1 17 17 SER C C 13 174.700 0.200 . 1 . . . . A 17 SER C . 30062 1 128 . 1 1 17 17 SER CA C 13 61.519 0.003 . 1 . . . . A 17 SER CA . 30062 1 129 . 1 1 17 17 SER CB C 13 63.424 0.021 . 1 . . . . A 17 SER CB . 30062 1 130 . 1 1 17 17 SER N N 15 113.504 0.019 . 1 . . . . A 17 SER N . 30062 1 131 . 1 1 18 18 LEU H H 1 7.419 0.001 . 1 . . . . A 18 LEU H . 30062 1 132 . 1 1 18 18 LEU HA H 1 3.816 0.040 . 1 . . . . A 18 LEU HA . 30062 1 133 . 1 1 18 18 LEU HB2 H 1 1.520 0.040 . 2 . . . . A 18 LEU HB2 . 30062 1 134 . 1 1 18 18 LEU HB3 H 1 1.514 0.040 . 2 . . . . A 18 LEU HB3 . 30062 1 135 . 1 1 18 18 LEU C C 13 177.686 0.200 . 1 . . . . A 18 LEU C . 30062 1 136 . 1 1 18 18 LEU CA C 13 57.325 0.049 . 1 . . . . A 18 LEU CA . 30062 1 137 . 1 1 18 18 LEU CB C 13 41.376 0.036 . 1 . . . . A 18 LEU CB . 30062 1 138 . 1 1 18 18 LEU N N 15 121.464 0.023 . 1 . . . . A 18 LEU N . 30062 1 139 . 1 1 19 19 PHE H H 1 7.148 0.004 . 1 . . . . A 19 PHE H . 30062 1 140 . 1 1 19 19 PHE HA H 1 4.052 0.040 . 1 . . . . A 19 PHE HA . 30062 1 141 . 1 1 19 19 PHE HB2 H 1 2.502 0.040 . 2 . . . . A 19 PHE HB2 . 30062 1 142 . 1 1 19 19 PHE HB3 H 1 2.506 0.040 . 2 . . . . A 19 PHE HB3 . 30062 1 143 . 1 1 19 19 PHE C C 13 176.619 0.200 . 1 . . . . A 19 PHE C . 30062 1 144 . 1 1 19 19 PHE CA C 13 59.180 0.059 . 1 . . . . A 19 PHE CA . 30062 1 145 . 1 1 19 19 PHE CB C 13 41.148 0.002 . 1 . . . . A 19 PHE CB . 30062 1 146 . 1 1 19 19 PHE N N 15 114.702 0.059 . 1 . . . . A 19 PHE N . 30062 1 147 . 1 1 20 20 ASP H H 1 7.805 0.001 . 1 . . . . A 20 ASP H . 30062 1 148 . 1 1 20 20 ASP HA H 1 4.414 0.040 . 1 . . . . A 20 ASP HA . 30062 1 149 . 1 1 20 20 ASP HB2 H 1 1.349 0.040 . 2 . . . . A 20 ASP HB2 . 30062 1 150 . 1 1 20 20 ASP HB3 H 1 2.195 0.040 . 2 . . . . A 20 ASP HB3 . 30062 1 151 . 1 1 20 20 ASP C C 13 177.174 0.200 . 1 . . . . A 20 ASP C . 30062 1 152 . 1 1 20 20 ASP CA C 13 52.472 0.006 . 1 . . . . A 20 ASP CA . 30062 1 153 . 1 1 20 20 ASP CB C 13 39.191 0.007 . 1 . . . . A 20 ASP CB . 30062 1 154 . 1 1 20 20 ASP N N 15 117.789 0.023 . 1 . . . . A 20 ASP N . 30062 1 155 . 1 1 21 21 LYS H H 1 7.670 0.001 . 1 . . . . A 21 LYS H . 30062 1 156 . 1 1 21 21 LYS HA H 1 3.821 0.040 . 1 . . . . A 21 LYS HA . 30062 1 157 . 1 1 21 21 LYS HB2 H 1 1.750 0.040 . 2 . . . . A 21 LYS HB2 . 30062 1 158 . 1 1 21 21 LYS HB3 H 1 1.752 0.040 . 2 . . . . A 21 LYS HB3 . 30062 1 159 . 1 1 21 21 LYS C C 13 178.215 0.200 . 1 . . . . A 21 LYS C . 30062 1 160 . 1 1 21 21 LYS CA C 13 58.448 0.022 . 1 . . . . A 21 LYS CA . 30062 1 161 . 1 1 21 21 LYS CB C 13 32.603 0.200 . 1 . . . . A 21 LYS CB . 30062 1 162 . 1 1 21 21 LYS N N 15 124.602 0.021 . 1 . . . . A 21 LYS N . 30062 1 163 . 1 1 22 22 ASP H H 1 8.095 0.001 . 1 . . . . A 22 ASP H . 30062 1 164 . 1 1 22 22 ASP HA H 1 4.442 0.040 . 1 . . . . A 22 ASP HA . 30062 1 165 . 1 1 22 22 ASP HB2 H 1 2.460 0.040 . 2 . . . . A 22 ASP HB2 . 30062 1 166 . 1 1 22 22 ASP HB3 H 1 2.904 0.040 . 2 . . . . A 22 ASP HB3 . 30062 1 167 . 1 1 22 22 ASP C C 13 177.719 0.200 . 1 . . . . A 22 ASP C . 30062 1 168 . 1 1 22 22 ASP CA C 13 52.901 0.005 . 1 . . . . A 22 ASP CA . 30062 1 169 . 1 1 22 22 ASP CB C 13 39.570 0.006 . 1 . . . . A 22 ASP CB . 30062 1 170 . 1 1 22 22 ASP N N 15 114.579 0.007 . 1 . . . . A 22 ASP N . 30062 1 171 . 1 1 23 23 GLY H H 1 7.672 0.001 . 1 . . . . A 23 GLY H . 30062 1 172 . 1 1 23 23 GLY HA2 H 1 3.709 0.040 . 2 . . . . A 23 GLY HA2 . 30062 1 173 . 1 1 23 23 GLY HA3 H 1 3.724 0.040 . 2 . . . . A 23 GLY HA3 . 30062 1 174 . 1 1 23 23 GLY C C 13 175.174 0.200 . 1 . . . . A 23 GLY C . 30062 1 175 . 1 1 23 23 GLY CA C 13 47.313 0.016 . 1 . . . . A 23 GLY CA . 30062 1 176 . 1 1 23 23 GLY N N 15 109.739 0.017 . 1 . . . . A 23 GLY N . 30062 1 177 . 1 1 24 24 ASP H H 1 8.429 0.001 . 1 . . . . A 24 ASP H . 30062 1 178 . 1 1 24 24 ASP HA H 1 4.358 0.040 . 1 . . . . A 24 ASP HA . 30062 1 179 . 1 1 24 24 ASP HB2 H 1 2.307 0.040 . 2 . . . . A 24 ASP HB2 . 30062 1 180 . 1 1 24 24 ASP HB3 H 1 2.889 0.040 . 2 . . . . A 24 ASP HB3 . 30062 1 181 . 1 1 24 24 ASP C C 13 177.455 0.200 . 1 . . . . A 24 ASP C . 30062 1 182 . 1 1 24 24 ASP CA C 13 53.852 0.048 . 1 . . . . A 24 ASP CA . 30062 1 183 . 1 1 24 24 ASP CB C 13 40.490 0.013 . 1 . . . . A 24 ASP CB . 30062 1 184 . 1 1 24 24 ASP N N 15 121.306 0.021 . 1 . . . . A 24 ASP N . 30062 1 185 . 1 1 25 25 GLY H H 1 10.566 0.003 . 1 . . . . A 25 GLY H . 30062 1 186 . 1 1 25 25 GLY HA2 H 1 3.556 0.040 . 2 . . . . A 25 GLY HA2 . 30062 1 187 . 1 1 25 25 GLY HA3 H 1 4.220 0.040 . 2 . . . . A 25 GLY HA3 . 30062 1 188 . 1 1 25 25 GLY C C 13 173.757 0.200 . 1 . . . . A 25 GLY C . 30062 1 189 . 1 1 25 25 GLY CA C 13 45.539 0.013 . 1 . . . . A 25 GLY CA . 30062 1 190 . 1 1 25 25 GLY N N 15 113.573 0.019 . 1 . . . . A 25 GLY N . 30062 1 191 . 1 1 26 26 THR H H 1 8.172 0.001 . 1 . . . . A 26 THR H . 30062 1 192 . 1 1 26 26 THR HA H 1 5.203 0.040 . 1 . . . . A 26 THR HA . 30062 1 193 . 1 1 26 26 THR HB H 1 3.701 0.040 . 1 . . . . A 26 THR HB . 30062 1 194 . 1 1 26 26 THR C C 13 173.108 0.200 . 1 . . . . A 26 THR C . 30062 1 195 . 1 1 26 26 THR CA C 13 59.856 0.039 . 1 . . . . A 26 THR CA . 30062 1 196 . 1 1 26 26 THR CB C 13 72.648 0.009 . 1 . . . . A 26 THR CB . 30062 1 197 . 1 1 26 26 THR N N 15 113.115 0.006 . 1 . . . . A 26 THR N . 30062 1 198 . 1 1 27 27 ILE H H 1 9.810 0.001 . 1 . . . . A 27 ILE H . 30062 1 199 . 1 1 27 27 ILE HA H 1 4.730 0.040 . 1 . . . . A 27 ILE HA . 30062 1 200 . 1 1 27 27 ILE HB H 1 1.601 0.040 . 1 . . . . A 27 ILE HB . 30062 1 201 . 1 1 27 27 ILE C C 13 176.084 0.200 . 1 . . . . A 27 ILE C . 30062 1 202 . 1 1 27 27 ILE CA C 13 60.810 0.014 . 1 . . . . A 27 ILE CA . 30062 1 203 . 1 1 27 27 ILE CB C 13 39.772 0.090 . 1 . . . . A 27 ILE CB . 30062 1 204 . 1 1 27 27 ILE N N 15 127.561 0.032 . 1 . . . . A 27 ILE N . 30062 1 205 . 1 1 28 28 THR H H 1 8.447 0.002 . 1 . . . . A 28 THR H . 30062 1 206 . 1 1 28 28 THR HA H 1 4.712 0.040 . 1 . . . . A 28 THR HA . 30062 1 207 . 1 1 28 28 THR HB H 1 4.658 0.040 . 1 . . . . A 28 THR HB . 30062 1 208 . 1 1 28 28 THR C C 13 176.721 0.200 . 1 . . . . A 28 THR C . 30062 1 209 . 1 1 28 28 THR CA C 13 59.629 0.009 . 1 . . . . A 28 THR CA . 30062 1 210 . 1 1 28 28 THR CB C 13 72.560 0.037 . 1 . . . . A 28 THR CB . 30062 1 211 . 1 1 28 28 THR N N 15 116.999 0.016 . 1 . . . . A 28 THR N . 30062 1 212 . 1 1 29 29 THR H H 1 9.167 0.001 . 1 . . . . A 29 THR H . 30062 1 213 . 1 1 29 29 THR HA H 1 3.648 0.040 . 1 . . . . A 29 THR HA . 30062 1 214 . 1 1 29 29 THR HB H 1 4.067 0.040 . 1 . . . . A 29 THR HB . 30062 1 215 . 1 1 29 29 THR C C 13 177.338 0.200 . 1 . . . . A 29 THR C . 30062 1 216 . 1 1 29 29 THR CA C 13 66.404 0.020 . 1 . . . . A 29 THR CA . 30062 1 217 . 1 1 29 29 THR CB C 13 68.012 0.015 . 1 . . . . A 29 THR CB . 30062 1 218 . 1 1 29 29 THR N N 15 113.087 0.014 . 1 . . . . A 29 THR N . 30062 1 219 . 1 1 30 30 LYS H H 1 7.620 0.002 . 1 . . . . A 30 LYS H . 30062 1 220 . 1 1 30 30 LYS HA H 1 3.985 0.040 . 1 . . . . A 30 LYS HA . 30062 1 221 . 1 1 30 30 LYS HB2 H 1 1.694 0.040 . 2 . . . . A 30 LYS HB2 . 30062 1 222 . 1 1 30 30 LYS HB3 H 1 1.694 0.040 . 2 . . . . A 30 LYS HB3 . 30062 1 223 . 1 1 30 30 LYS C C 13 179.926 0.200 . 1 . . . . A 30 LYS C . 30062 1 224 . 1 1 30 30 LYS CA C 13 59.225 0.024 . 1 . . . . A 30 LYS CA . 30062 1 225 . 1 1 30 30 LYS CB C 13 32.516 0.016 . 1 . . . . A 30 LYS CB . 30062 1 226 . 1 1 30 30 LYS N N 15 121.450 0.016 . 1 . . . . A 30 LYS N . 30062 1 227 . 1 1 31 31 GLU H H 1 7.688 0.002 . 1 . . . . A 31 GLU H . 30062 1 228 . 1 1 31 31 GLU HA H 1 3.877 0.040 . 1 . . . . A 31 GLU HA . 30062 1 229 . 1 1 31 31 GLU HB2 H 1 2.259 0.040 . 2 . . . . A 31 GLU HB2 . 30062 1 230 . 1 1 31 31 GLU HB3 H 1 2.538 0.040 . 2 . . . . A 31 GLU HB3 . 30062 1 231 . 1 1 31 31 GLU C C 13 179.218 0.200 . 1 . . . . A 31 GLU C . 30062 1 232 . 1 1 31 31 GLU CA C 13 59.583 0.033 . 1 . . . . A 31 GLU CA . 30062 1 233 . 1 1 31 31 GLU CB C 13 29.720 0.002 . 1 . . . . A 31 GLU CB . 30062 1 234 . 1 1 31 31 GLU N N 15 122.322 0.026 . 1 . . . . A 31 GLU N . 30062 1 235 . 1 1 32 32 LEU H H 1 8.643 0.002 . 1 . . . . A 32 LEU H . 30062 1 236 . 1 1 32 32 LEU HA H 1 3.982 0.040 . 1 . . . . A 32 LEU HA . 30062 1 237 . 1 1 32 32 LEU HB2 H 1 1.395 0.040 . 2 . . . . A 32 LEU HB2 . 30062 1 238 . 1 1 32 32 LEU HB3 H 1 1.684 0.040 . 2 . . . . A 32 LEU HB3 . 30062 1 239 . 1 1 32 32 LEU C C 13 179.017 0.200 . 1 . . . . A 32 LEU C . 30062 1 240 . 1 1 32 32 LEU CA C 13 58.378 0.023 . 1 . . . . A 32 LEU CA . 30062 1 241 . 1 1 32 32 LEU CB C 13 42.720 0.016 . 1 . . . . A 32 LEU CB . 30062 1 242 . 1 1 32 32 LEU N N 15 121.024 0.037 . 1 . . . . A 32 LEU N . 30062 1 243 . 1 1 33 33 GLY H H 1 8.715 0.002 . 1 . . . . A 33 GLY H . 30062 1 244 . 1 1 33 33 GLY HA2 H 1 3.437 0.040 . 2 . . . . A 33 GLY HA2 . 30062 1 245 . 1 1 33 33 GLY HA3 H 1 3.831 0.040 . 2 . . . . A 33 GLY HA3 . 30062 1 246 . 1 1 33 33 GLY C C 13 175.176 0.200 . 1 . . . . A 33 GLY C . 30062 1 247 . 1 1 33 33 GLY CA C 13 48.424 0.009 . 1 . . . . A 33 GLY CA . 30062 1 248 . 1 1 33 33 GLY N N 15 106.200 0.038 . 1 . . . . A 33 GLY N . 30062 1 249 . 1 1 34 34 THR H H 1 7.986 0.001 . 1 . . . . A 34 THR H . 30062 1 250 . 1 1 34 34 THR HA H 1 3.794 0.040 . 1 . . . . A 34 THR HA . 30062 1 251 . 1 1 34 34 THR HB H 1 4.218 0.040 . 1 . . . . A 34 THR HB . 30062 1 252 . 1 1 34 34 THR C C 13 177.093 0.200 . 1 . . . . A 34 THR C . 30062 1 253 . 1 1 34 34 THR CA C 13 67.058 0.077 . 1 . . . . A 34 THR CA . 30062 1 254 . 1 1 34 34 THR CB C 13 68.718 0.052 . 1 . . . . A 34 THR CB . 30062 1 255 . 1 1 34 34 THR N N 15 118.883 0.008 . 1 . . . . A 34 THR N . 30062 1 256 . 1 1 35 35 VAL H H 1 7.640 0.002 . 1 . . . . A 35 VAL H . 30062 1 257 . 1 1 35 35 VAL HA H 1 3.432 0.040 . 1 . . . . A 35 VAL HA . 30062 1 258 . 1 1 35 35 VAL HB H 1 1.892 0.040 . 1 . . . . A 35 VAL HB . 30062 1 259 . 1 1 35 35 VAL HG11 H 1 0.538 0.040 . 2 . . . . A 35 VAL HG11 . 30062 1 260 . 1 1 35 35 VAL HG12 H 1 0.538 0.040 . 2 . . . . A 35 VAL HG12 . 30062 1 261 . 1 1 35 35 VAL HG13 H 1 0.538 0.040 . 2 . . . . A 35 VAL HG13 . 30062 1 262 . 1 1 35 35 VAL C C 13 179.011 0.200 . 1 . . . . A 35 VAL C . 30062 1 263 . 1 1 35 35 VAL CA C 13 66.496 0.036 . 1 . . . . A 35 VAL CA . 30062 1 264 . 1 1 35 35 VAL CB C 13 31.501 0.031 . 1 . . . . A 35 VAL CB . 30062 1 265 . 1 1 35 35 VAL CG1 C 13 20.558 0.200 . 2 . . . . A 35 VAL CG1 . 30062 1 266 . 1 1 35 35 VAL N N 15 122.760 0.045 . 1 . . . . A 35 VAL N . 30062 1 267 . 1 1 36 36 MET H H 1 8.428 0.002 . 1 . . . . A 36 MET H . 30062 1 268 . 1 1 36 36 MET HA H 1 3.899 0.040 . 1 . . . . A 36 MET HA . 30062 1 269 . 1 1 36 36 MET HE1 H 1 2.001 0.040 . 1 . . . . A 36 MET HE1 . 30062 1 270 . 1 1 36 36 MET HE2 H 1 2.001 0.040 . 1 . . . . A 36 MET HE2 . 30062 1 271 . 1 1 36 36 MET HE3 H 1 2.001 0.040 . 1 . . . . A 36 MET HE3 . 30062 1 272 . 1 1 36 36 MET CA C 13 59.435 0.042 . 1 . . . . A 36 MET CA . 30062 1 273 . 1 1 36 36 MET CB C 13 31.579 0.200 . 1 . . . . A 36 MET CB . 30062 1 274 . 1 1 36 36 MET CE C 13 17.432 0.200 . 1 . . . . A 36 MET CE . 30062 1 275 . 1 1 36 36 MET N N 15 118.562 0.030 . 1 . . . . A 36 MET N . 30062 1 276 . 1 1 37 37 ARG H H 1 8.619 0.002 . 1 . . . . A 37 ARG H . 30062 1 277 . 1 1 37 37 ARG HA H 1 4.639 0.040 . 1 . . . . A 37 ARG HA . 30062 1 278 . 1 1 37 37 ARG HB2 H 1 1.815 0.040 . 2 . . . . A 37 ARG HB2 . 30062 1 279 . 1 1 37 37 ARG HB3 H 1 1.813 0.040 . 2 . . . . A 37 ARG HB3 . 30062 1 280 . 1 1 37 37 ARG C C 13 181.381 0.200 . 1 . . . . A 37 ARG C . 30062 1 281 . 1 1 37 37 ARG CA C 13 59.246 0.060 . 1 . . . . A 37 ARG CA . 30062 1 282 . 1 1 37 37 ARG CB C 13 30.025 0.087 . 1 . . . . A 37 ARG CB . 30062 1 283 . 1 1 37 37 ARG N N 15 119.519 0.024 . 1 . . . . A 37 ARG N . 30062 1 284 . 1 1 38 38 SER H H 1 7.984 0.002 . 1 . . . . A 38 SER H . 30062 1 285 . 1 1 38 38 SER HA H 1 4.230 0.040 . 1 . . . . A 38 SER HA . 30062 1 286 . 1 1 38 38 SER HB2 H 1 3.882 0.040 . 2 . . . . A 38 SER HB2 . 30062 1 287 . 1 1 38 38 SER HB3 H 1 3.937 0.040 . 2 . . . . A 38 SER HB3 . 30062 1 288 . 1 1 38 38 SER C C 13 174.945 0.200 . 1 . . . . A 38 SER C . 30062 1 289 . 1 1 38 38 SER CA C 13 61.640 0.200 . 1 . . . . A 38 SER CA . 30062 1 290 . 1 1 38 38 SER CB C 13 62.791 0.200 . 1 . . . . A 38 SER CB . 30062 1 291 . 1 1 38 38 SER N N 15 119.544 0.035 . 1 . . . . A 38 SER N . 30062 1 292 . 1 1 39 39 LEU H H 1 7.371 0.002 . 1 . . . . A 39 LEU H . 30062 1 293 . 1 1 39 39 LEU HA H 1 4.273 0.040 . 1 . . . . A 39 LEU HA . 30062 1 294 . 1 1 39 39 LEU HB2 H 1 1.754 0.040 . 2 . . . . A 39 LEU HB2 . 30062 1 295 . 1 1 39 39 LEU HB3 H 1 1.753 0.040 . 2 . . . . A 39 LEU HB3 . 30062 1 296 . 1 1 39 39 LEU C C 13 177.231 0.200 . 1 . . . . A 39 LEU C . 30062 1 297 . 1 1 39 39 LEU CA C 13 54.582 0.022 . 1 . . . . A 39 LEU CA . 30062 1 298 . 1 1 39 39 LEU CB C 13 41.937 0.047 . 1 . . . . A 39 LEU CB . 30062 1 299 . 1 1 39 39 LEU N N 15 120.778 0.028 . 1 . . . . A 39 LEU N . 30062 1 300 . 1 1 40 40 GLY H H 1 7.861 0.002 . 1 . . . . A 40 GLY H . 30062 1 301 . 1 1 40 40 GLY HA2 H 1 3.644 0.040 . 2 . . . . A 40 GLY HA2 . 30062 1 302 . 1 1 40 40 GLY HA3 H 1 4.102 0.040 . 2 . . . . A 40 GLY HA3 . 30062 1 303 . 1 1 40 40 GLY C C 13 174.375 0.200 . 1 . . . . A 40 GLY C . 30062 1 304 . 1 1 40 40 GLY CA C 13 45.625 0.005 . 1 . . . . A 40 GLY CA . 30062 1 305 . 1 1 40 40 GLY N N 15 107.190 0.019 . 1 . . . . A 40 GLY N . 30062 1 306 . 1 1 41 41 GLN H H 1 7.826 0.001 . 1 . . . . A 41 GLN H . 30062 1 307 . 1 1 41 41 GLN HA H 1 4.314 0.040 . 1 . . . . A 41 GLN HA . 30062 1 308 . 1 1 41 41 GLN HB2 H 1 1.964 0.040 . 2 . . . . A 41 GLN HB2 . 30062 1 309 . 1 1 41 41 GLN HB3 H 1 2.007 0.040 . 2 . . . . A 41 GLN HB3 . 30062 1 310 . 1 1 41 41 GLN C C 13 174.189 0.200 . 1 . . . . A 41 GLN C . 30062 1 311 . 1 1 41 41 GLN CA C 13 54.408 0.013 . 1 . . . . A 41 GLN CA . 30062 1 312 . 1 1 41 41 GLN CB C 13 30.543 0.200 . 1 . . . . A 41 GLN CB . 30062 1 313 . 1 1 41 41 GLN N N 15 118.805 0.014 . 1 . . . . A 41 GLN N . 30062 1 314 . 1 1 42 42 ASN H H 1 8.668 0.009 . 1 . . . . A 42 ASN H . 30062 1 315 . 1 1 42 42 ASN CA C 13 51.222 0.200 . 1 . . . . A 42 ASN CA . 30062 1 316 . 1 1 42 42 ASN CB C 13 39.298 0.200 . 1 . . . . A 42 ASN CB . 30062 1 317 . 1 1 42 42 ASN N N 15 116.924 0.027 . 1 . . . . A 42 ASN N . 30062 1 318 . 1 1 43 43 PRO HA H 1 4.608 0.040 . 1 . . . . A 43 PRO HA . 30062 1 319 . 1 1 43 43 PRO HB2 H 1 1.812 0.040 . 2 . . . . A 43 PRO HB2 . 30062 1 320 . 1 1 43 43 PRO HB3 H 1 2.052 0.040 . 2 . . . . A 43 PRO HB3 . 30062 1 321 . 1 1 43 43 PRO C C 13 177.713 0.200 . 1 . . . . A 43 PRO C . 30062 1 322 . 1 1 43 43 PRO CA C 13 62.490 0.200 . 1 . . . . A 43 PRO CA . 30062 1 323 . 1 1 43 43 PRO CB C 13 32.064 0.200 . 1 . . . . A 43 PRO CB . 30062 1 324 . 1 1 44 44 THR H H 1 8.721 0.002 . 1 . . . . A 44 THR H . 30062 1 325 . 1 1 44 44 THR HA H 1 4.301 0.040 . 1 . . . . A 44 THR HA . 30062 1 326 . 1 1 44 44 THR HB H 1 4.564 0.040 . 1 . . . . A 44 THR HB . 30062 1 327 . 1 1 44 44 THR C C 13 175.212 0.200 . 1 . . . . A 44 THR C . 30062 1 328 . 1 1 44 44 THR CA C 13 60.556 0.031 . 1 . . . . A 44 THR CA . 30062 1 329 . 1 1 44 44 THR CB C 13 71.215 0.049 . 1 . . . . A 44 THR CB . 30062 1 330 . 1 1 44 44 THR N N 15 113.293 0.027 . 1 . . . . A 44 THR N . 30062 1 331 . 1 1 45 45 GLU H H 1 8.773 0.001 . 1 . . . . A 45 GLU H . 30062 1 332 . 1 1 45 45 GLU HA H 1 3.846 0.040 . 1 . . . . A 45 GLU HA . 30062 1 333 . 1 1 45 45 GLU HB2 H 1 1.905 0.040 . 2 . . . . A 45 GLU HB2 . 30062 1 334 . 1 1 45 45 GLU HB3 H 1 1.902 0.040 . 2 . . . . A 45 GLU HB3 . 30062 1 335 . 1 1 45 45 GLU C C 13 178.942 0.200 . 1 . . . . A 45 GLU C . 30062 1 336 . 1 1 45 45 GLU CA C 13 60.153 0.006 . 1 . . . . A 45 GLU CA . 30062 1 337 . 1 1 45 45 GLU CB C 13 29.078 0.006 . 1 . . . . A 45 GLU CB . 30062 1 338 . 1 1 45 45 GLU N N 15 121.225 0.018 . 1 . . . . A 45 GLU N . 30062 1 339 . 1 1 46 46 ALA H H 1 8.212 0.001 . 1 . . . . A 46 ALA H . 30062 1 340 . 1 1 46 46 ALA HA H 1 3.949 0.040 . 1 . . . . A 46 ALA HA . 30062 1 341 . 1 1 46 46 ALA HB1 H 1 1.255 0.040 . 1 . . . . A 46 ALA HB1 . 30062 1 342 . 1 1 46 46 ALA HB2 H 1 1.255 0.040 . 1 . . . . A 46 ALA HB2 . 30062 1 343 . 1 1 46 46 ALA HB3 H 1 1.255 0.040 . 1 . . . . A 46 ALA HB3 . 30062 1 344 . 1 1 46 46 ALA C C 13 180.159 0.200 . 1 . . . . A 46 ALA C . 30062 1 345 . 1 1 46 46 ALA CA C 13 55.148 0.014 . 1 . . . . A 46 ALA CA . 30062 1 346 . 1 1 46 46 ALA CB C 13 18.264 0.028 . 1 . . . . A 46 ALA CB . 30062 1 347 . 1 1 46 46 ALA N N 15 121.189 0.026 . 1 . . . . A 46 ALA N . 30062 1 348 . 1 1 47 47 GLU H H 1 7.666 0.001 . 1 . . . . A 47 GLU H . 30062 1 349 . 1 1 47 47 GLU HA H 1 3.874 0.040 . 1 . . . . A 47 GLU HA . 30062 1 350 . 1 1 47 47 GLU HB2 H 1 1.776 0.040 . 2 . . . . A 47 GLU HB2 . 30062 1 351 . 1 1 47 47 GLU HB3 H 1 2.015 0.040 . 2 . . . . A 47 GLU HB3 . 30062 1 352 . 1 1 47 47 GLU C C 13 180.011 0.200 . 1 . . . . A 47 GLU C . 30062 1 353 . 1 1 47 47 GLU CA C 13 59.119 0.200 . 1 . . . . A 47 GLU CA . 30062 1 354 . 1 1 47 47 GLU CB C 13 29.843 0.023 . 1 . . . . A 47 GLU CB . 30062 1 355 . 1 1 47 47 GLU N N 15 119.244 0.008 . 1 . . . . A 47 GLU N . 30062 1 356 . 1 1 48 48 LEU H H 1 8.087 0.003 . 1 . . . . A 48 LEU H . 30062 1 357 . 1 1 48 48 LEU HA H 1 3.924 0.040 . 1 . . . . A 48 LEU HA . 30062 1 358 . 1 1 48 48 LEU HB2 H 1 1.101 0.040 . 2 . . . . A 48 LEU HB2 . 30062 1 359 . 1 1 48 48 LEU HB3 H 1 1.921 0.040 . 2 . . . . A 48 LEU HB3 . 30062 1 360 . 1 1 48 48 LEU C C 13 178.600 0.200 . 1 . . . . A 48 LEU C . 30062 1 361 . 1 1 48 48 LEU CA C 13 57.948 0.200 . 1 . . . . A 48 LEU CA . 30062 1 362 . 1 1 48 48 LEU CB C 13 42.489 0.007 . 1 . . . . A 48 LEU CB . 30062 1 363 . 1 1 48 48 LEU N N 15 120.502 0.042 . 1 . . . . A 48 LEU N . 30062 1 364 . 1 1 49 49 GLN H H 1 8.213 0.001 . 1 . . . . A 49 GLN H . 30062 1 365 . 1 1 49 49 GLN HA H 1 3.666 0.040 . 1 . . . . A 49 GLN HA . 30062 1 366 . 1 1 49 49 GLN HB2 H 1 2.012 0.040 . 2 . . . . A 49 GLN HB2 . 30062 1 367 . 1 1 49 49 GLN HB3 H 1 2.011 0.040 . 2 . . . . A 49 GLN HB3 . 30062 1 368 . 1 1 49 49 GLN C C 13 178.479 0.200 . 1 . . . . A 49 GLN C . 30062 1 369 . 1 1 49 49 GLN CA C 13 58.569 0.200 . 1 . . . . A 49 GLN CA . 30062 1 370 . 1 1 49 49 GLN CB C 13 28.188 0.006 . 1 . . . . A 49 GLN CB . 30062 1 371 . 1 1 49 49 GLN N N 15 118.883 0.015 . 1 . . . . A 49 GLN N . 30062 1 372 . 1 1 50 50 ASP H H 1 8.086 0.001 . 1 . . . . A 50 ASP H . 30062 1 373 . 1 1 50 50 ASP HA H 1 4.269 0.040 . 1 . . . . A 50 ASP HA . 30062 1 374 . 1 1 50 50 ASP HB2 H 1 2.524 0.040 . 2 . . . . A 50 ASP HB2 . 30062 1 375 . 1 1 50 50 ASP HB3 H 1 2.662 0.040 . 2 . . . . A 50 ASP HB3 . 30062 1 376 . 1 1 50 50 ASP C C 13 178.736 0.200 . 1 . . . . A 50 ASP C . 30062 1 377 . 1 1 50 50 ASP CA C 13 57.618 0.200 . 1 . . . . A 50 ASP CA . 30062 1 378 . 1 1 50 50 ASP CB C 13 40.422 0.005 . 1 . . . . A 50 ASP CB . 30062 1 379 . 1 1 50 50 ASP N N 15 120.553 0.015 . 1 . . . . A 50 ASP N . 30062 1 380 . 1 1 51 51 MET H H 1 7.835 0.001 . 1 . . . . A 51 MET H . 30062 1 381 . 1 1 51 51 MET HA H 1 3.879 0.040 . 1 . . . . A 51 MET HA . 30062 1 382 . 1 1 51 51 MET HB2 H 1 1.843 0.040 . 2 . . . . A 51 MET HB2 . 30062 1 383 . 1 1 51 51 MET HB3 H 1 2.124 0.040 . 2 . . . . A 51 MET HB3 . 30062 1 384 . 1 1 51 51 MET HE1 H 1 2.065 0.040 . 1 . . . . A 51 MET HE1 . 30062 1 385 . 1 1 51 51 MET HE2 H 1 2.065 0.040 . 1 . . . . A 51 MET HE2 . 30062 1 386 . 1 1 51 51 MET HE3 H 1 2.065 0.040 . 1 . . . . A 51 MET HE3 . 30062 1 387 . 1 1 51 51 MET C C 13 178.793 0.200 . 1 . . . . A 51 MET C . 30062 1 388 . 1 1 51 51 MET CA C 13 59.524 0.200 . 1 . . . . A 51 MET CA . 30062 1 389 . 1 1 51 51 MET CB C 13 33.569 0.200 . 1 . . . . A 51 MET CB . 30062 1 390 . 1 1 51 51 MET CE C 13 17.437 0.200 . 1 . . . . A 51 MET CE . 30062 1 391 . 1 1 51 51 MET N N 15 119.772 0.019 . 1 . . . . A 51 MET N . 30062 1 392 . 1 1 52 52 ILE H H 1 7.706 0.002 . 1 . . . . A 52 ILE H . 30062 1 393 . 1 1 52 52 ILE HA H 1 3.377 0.040 . 1 . . . . A 52 ILE HA . 30062 1 394 . 1 1 52 52 ILE HB H 1 1.835 0.040 . 1 . . . . A 52 ILE HB . 30062 1 395 . 1 1 52 52 ILE HD11 H 1 0.736 0.040 . 1 . . . . A 52 ILE HD11 . 30062 1 396 . 1 1 52 52 ILE HD12 H 1 0.736 0.040 . 1 . . . . A 52 ILE HD12 . 30062 1 397 . 1 1 52 52 ILE HD13 H 1 0.736 0.040 . 1 . . . . A 52 ILE HD13 . 30062 1 398 . 1 1 52 52 ILE C C 13 177.974 0.200 . 1 . . . . A 52 ILE C . 30062 1 399 . 1 1 52 52 ILE CA C 13 64.525 0.037 . 1 . . . . A 52 ILE CA . 30062 1 400 . 1 1 52 52 ILE CB C 13 37.104 0.044 . 1 . . . . A 52 ILE CB . 30062 1 401 . 1 1 52 52 ILE CD1 C 13 12.443 0.200 . 1 . . . . A 52 ILE CD1 . 30062 1 402 . 1 1 52 52 ILE N N 15 118.478 0.012 . 1 . . . . A 52 ILE N . 30062 1 403 . 1 1 53 53 ASN H H 1 8.584 0.001 . 1 . . . . A 53 ASN H . 30062 1 404 . 1 1 53 53 ASN HA H 1 4.239 0.040 . 1 . . . . A 53 ASN HA . 30062 1 405 . 1 1 53 53 ASN HB2 H 1 2.756 0.040 . 2 . . . . A 53 ASN HB2 . 30062 1 406 . 1 1 53 53 ASN HB3 H 1 2.809 0.040 . 2 . . . . A 53 ASN HB3 . 30062 1 407 . 1 1 53 53 ASN C C 13 177.201 0.200 . 1 . . . . A 53 ASN C . 30062 1 408 . 1 1 53 53 ASN CA C 13 55.909 0.055 . 1 . . . . A 53 ASN CA . 30062 1 409 . 1 1 53 53 ASN CB C 13 38.133 0.011 . 1 . . . . A 53 ASN CB . 30062 1 410 . 1 1 53 53 ASN N N 15 118.437 0.007 . 1 . . . . A 53 ASN N . 30062 1 411 . 1 1 54 54 GLU H H 1 7.504 0.002 . 1 . . . . A 54 GLU H . 30062 1 412 . 1 1 54 54 GLU HA H 1 3.883 0.040 . 1 . . . . A 54 GLU HA . 30062 1 413 . 1 1 54 54 GLU HB2 H 1 1.953 0.040 . 2 . . . . A 54 GLU HB2 . 30062 1 414 . 1 1 54 54 GLU HB3 H 1 1.971 0.040 . 2 . . . . A 54 GLU HB3 . 30062 1 415 . 1 1 54 54 GLU C C 13 177.399 0.200 . 1 . . . . A 54 GLU C . 30062 1 416 . 1 1 54 54 GLU CA C 13 58.968 0.013 . 1 . . . . A 54 GLU CA . 30062 1 417 . 1 1 54 54 GLU CB C 13 30.420 0.009 . 1 . . . . A 54 GLU CB . 30062 1 418 . 1 1 54 54 GLU N N 15 116.896 0.016 . 1 . . . . A 54 GLU N . 30062 1 419 . 1 1 55 55 VAL H H 1 7.213 0.002 . 1 . . . . A 55 VAL H . 30062 1 420 . 1 1 55 55 VAL HA H 1 4.222 0.040 . 1 . . . . A 55 VAL HA . 30062 1 421 . 1 1 55 55 VAL HB H 1 2.118 0.040 . 1 . . . . A 55 VAL HB . 30062 1 422 . 1 1 55 55 VAL C C 13 175.670 0.200 . 1 . . . . A 55 VAL C . 30062 1 423 . 1 1 55 55 VAL CA C 13 60.927 0.066 . 1 . . . . A 55 VAL CA . 30062 1 424 . 1 1 55 55 VAL CB C 13 32.738 0.200 . 1 . . . . A 55 VAL CB . 30062 1 425 . 1 1 55 55 VAL N N 15 110.526 0.055 . 1 . . . . A 55 VAL N . 30062 1 426 . 1 1 56 56 ASP H H 1 7.704 0.001 . 1 . . . . A 56 ASP H . 30062 1 427 . 1 1 56 56 ASP HA H 1 4.433 0.040 . 1 . . . . A 56 ASP HA . 30062 1 428 . 1 1 56 56 ASP HB2 H 1 2.370 0.040 . 2 . . . . A 56 ASP HB2 . 30062 1 429 . 1 1 56 56 ASP HB3 H 1 2.591 0.003 . 2 . . . . A 56 ASP HB3 . 30062 1 430 . 1 1 56 56 ASP C C 13 176.056 0.200 . 1 . . . . A 56 ASP C . 30062 1 431 . 1 1 56 56 ASP CA C 13 53.964 0.040 . 1 . . . . A 56 ASP CA . 30062 1 432 . 1 1 56 56 ASP CB C 13 40.523 0.005 . 1 . . . . A 56 ASP CB . 30062 1 433 . 1 1 56 56 ASP N N 15 121.842 0.013 . 1 . . . . A 56 ASP N . 30062 1 434 . 1 1 57 57 ALA H H 1 8.346 0.009 . 1 . . . . A 57 ALA H . 30062 1 435 . 1 1 57 57 ALA HA H 1 4.076 0.040 . 1 . . . . A 57 ALA HA . 30062 1 436 . 1 1 57 57 ALA HB1 H 1 1.373 0.040 . 1 . . . . A 57 ALA HB1 . 30062 1 437 . 1 1 57 57 ALA HB2 H 1 1.373 0.040 . 1 . . . . A 57 ALA HB2 . 30062 1 438 . 1 1 57 57 ALA HB3 H 1 1.373 0.040 . 1 . . . . A 57 ALA HB3 . 30062 1 439 . 1 1 57 57 ALA C C 13 178.707 0.200 . 1 . . . . A 57 ALA C . 30062 1 440 . 1 1 57 57 ALA CA C 13 54.292 0.142 . 1 . . . . A 57 ALA CA . 30062 1 441 . 1 1 57 57 ALA CB C 13 19.688 0.035 . 1 . . . . A 57 ALA CB . 30062 1 442 . 1 1 57 57 ALA N N 15 132.101 0.038 . 1 . . . . A 57 ALA N . 30062 1 443 . 1 1 58 58 ASP H H 1 8.209 0.003 . 1 . . . . A 58 ASP H . 30062 1 444 . 1 1 58 58 ASP HA H 1 4.439 0.040 . 1 . . . . A 58 ASP HA . 30062 1 445 . 1 1 58 58 ASP HB2 H 1 2.497 0.040 . 2 . . . . A 58 ASP HB2 . 30062 1 446 . 1 1 58 58 ASP HB3 H 1 2.902 0.040 . 2 . . . . A 58 ASP HB3 . 30062 1 447 . 1 1 58 58 ASP C C 13 177.885 0.200 . 1 . . . . A 58 ASP C . 30062 1 448 . 1 1 58 58 ASP CA C 13 53.016 0.077 . 1 . . . . A 58 ASP CA . 30062 1 449 . 1 1 58 58 ASP CB C 13 39.847 0.115 . 1 . . . . A 58 ASP CB . 30062 1 450 . 1 1 58 58 ASP N N 15 114.529 0.024 . 1 . . . . A 58 ASP N . 30062 1 451 . 1 1 59 59 GLY H H 1 7.581 0.001 . 1 . . . . A 59 GLY H . 30062 1 452 . 1 1 59 59 GLY HA2 H 1 3.703 0.040 . 2 . . . . A 59 GLY HA2 . 30062 1 453 . 1 1 59 59 GLY HA3 H 1 3.792 0.040 . 2 . . . . A 59 GLY HA3 . 30062 1 454 . 1 1 59 59 GLY C C 13 175.002 0.200 . 1 . . . . A 59 GLY C . 30062 1 455 . 1 1 59 59 GLY CA C 13 47.323 0.035 . 1 . . . . A 59 GLY CA . 30062 1 456 . 1 1 59 59 GLY N N 15 108.988 0.025 . 1 . . . . A 59 GLY N . 30062 1 457 . 1 1 60 60 ASN H H 1 8.130 0.002 . 1 . . . . A 60 ASN H . 30062 1 458 . 1 1 60 60 ASN HA H 1 4.488 0.040 . 1 . . . . A 60 ASN HA . 30062 1 459 . 1 1 60 60 ASN HB2 H 1 2.508 0.040 . 2 . . . . A 60 ASN HB2 . 30062 1 460 . 1 1 60 60 ASN HB3 H 1 3.156 0.040 . 2 . . . . A 60 ASN HB3 . 30062 1 461 . 1 1 60 60 ASN C C 13 176.858 0.200 . 1 . . . . A 60 ASN C . 30062 1 462 . 1 1 60 60 ASN CA C 13 52.804 0.020 . 1 . . . . A 60 ASN CA . 30062 1 463 . 1 1 60 60 ASN CB C 13 37.674 0.004 . 1 . . . . A 60 ASN CB . 30062 1 464 . 1 1 60 60 ASN N N 15 119.055 0.029 . 1 . . . . A 60 ASN N . 30062 1 465 . 1 1 61 61 GLY H H 1 10.535 0.003 . 1 . . . . A 61 GLY H . 30062 1 466 . 1 1 61 61 GLY HA2 H 1 4.073 0.040 . 2 . . . . A 61 GLY HA2 . 30062 1 467 . 1 1 61 61 GLY HA3 H 1 3.338 0.040 . 2 . . . . A 61 GLY HA3 . 30062 1 468 . 1 1 61 61 GLY C C 13 173.297 0.200 . 1 . . . . A 61 GLY C . 30062 1 469 . 1 1 61 61 GLY CA C 13 45.731 0.045 . 1 . . . . A 61 GLY CA . 30062 1 470 . 1 1 61 61 GLY N N 15 113.755 0.023 . 1 . . . . A 61 GLY N . 30062 1 471 . 1 1 62 62 THR H H 1 7.675 0.001 . 1 . . . . A 62 THR H . 30062 1 472 . 1 1 62 62 THR HA H 1 4.629 0.040 . 1 . . . . A 62 THR HA . 30062 1 473 . 1 1 62 62 THR HB H 1 3.860 0.040 . 1 . . . . A 62 THR HB . 30062 1 474 . 1 1 62 62 THR C C 13 173.338 0.200 . 1 . . . . A 62 THR C . 30062 1 475 . 1 1 62 62 THR CA C 13 59.598 0.005 . 1 . . . . A 62 THR CA . 30062 1 476 . 1 1 62 62 THR CB C 13 72.124 0.025 . 1 . . . . A 62 THR CB . 30062 1 477 . 1 1 62 62 THR N N 15 109.237 0.005 . 1 . . . . A 62 THR N . 30062 1 478 . 1 1 63 63 ILE H H 1 8.804 0.003 . 1 . . . . A 63 ILE H . 30062 1 479 . 1 1 63 63 ILE HA H 1 4.980 0.040 . 1 . . . . A 63 ILE HA . 30062 1 480 . 1 1 63 63 ILE HB H 1 1.898 0.040 . 1 . . . . A 63 ILE HB . 30062 1 481 . 1 1 63 63 ILE HD11 H 1 0.828 0.040 . 1 . . . . A 63 ILE HD11 . 30062 1 482 . 1 1 63 63 ILE HD12 H 1 0.828 0.040 . 1 . . . . A 63 ILE HD12 . 30062 1 483 . 1 1 63 63 ILE HD13 H 1 0.828 0.040 . 1 . . . . A 63 ILE HD13 . 30062 1 484 . 1 1 63 63 ILE CA C 13 59.992 0.159 . 1 . . . . A 63 ILE CA . 30062 1 485 . 1 1 63 63 ILE CB C 13 39.852 0.060 . 1 . . . . A 63 ILE CB . 30062 1 486 . 1 1 63 63 ILE CD1 C 13 13.588 0.200 . 1 . . . . A 63 ILE CD1 . 30062 1 487 . 1 1 63 63 ILE N N 15 124.158 0.022 . 1 . . . . A 63 ILE N . 30062 1 488 . 1 1 64 64 ASP H H 1 8.942 0.001 . 1 . . . . A 64 ASP H . 30062 1 489 . 1 1 64 64 ASP HA H 1 5.272 0.040 . 1 . . . . A 64 ASP HA . 30062 1 490 . 1 1 64 64 ASP HB2 H 1 2.692 0.040 . 2 . . . . A 64 ASP HB2 . 30062 1 491 . 1 1 64 64 ASP HB3 H 1 2.936 0.040 . 2 . . . . A 64 ASP HB3 . 30062 1 492 . 1 1 64 64 ASP C C 13 175.928 0.393 . 1 . . . . A 64 ASP C . 30062 1 493 . 1 1 64 64 ASP CA C 13 52.285 0.030 . 1 . . . . A 64 ASP CA . 30062 1 494 . 1 1 64 64 ASP CB C 13 42.354 0.028 . 1 . . . . A 64 ASP CB . 30062 1 495 . 1 1 64 64 ASP N N 15 128.989 0.011 . 1 . . . . A 64 ASP N . 30062 1 496 . 1 1 65 65 PHE H H 1 8.944 0.001 . 1 . . . . A 65 PHE H . 30062 1 497 . 1 1 65 65 PHE CA C 13 63.365 0.200 . 1 . . . . A 65 PHE CA . 30062 1 498 . 1 1 65 65 PHE CB C 13 36.044 0.200 . 1 . . . . A 65 PHE CB . 30062 1 499 . 1 1 65 65 PHE N N 15 119.440 0.009 . 1 . . . . A 65 PHE N . 30062 1 500 . 1 1 66 66 PRO HA H 1 3.741 0.040 . 1 . . . . A 66 PRO HA . 30062 1 501 . 1 1 66 66 PRO C C 13 180.012 0.200 . 1 . . . . A 66 PRO C . 30062 1 502 . 1 1 66 66 PRO CA C 13 66.828 0.200 . 1 . . . . A 66 PRO CA . 30062 1 503 . 1 1 66 66 PRO CB C 13 30.834 0.200 . 1 . . . . A 66 PRO CB . 30062 1 504 . 1 1 67 67 GLU H H 1 8.040 0.002 . 1 . . . . A 67 GLU H . 30062 1 505 . 1 1 67 67 GLU HA H 1 3.933 0.040 . 1 . . . . A 67 GLU HA . 30062 1 506 . 1 1 67 67 GLU HB2 H 1 1.903 0.040 . 2 . . . . A 67 GLU HB2 . 30062 1 507 . 1 1 67 67 GLU HB3 H 1 1.959 0.040 . 2 . . . . A 67 GLU HB3 . 30062 1 508 . 1 1 67 67 GLU C C 13 179.064 0.200 . 1 . . . . A 67 GLU C . 30062 1 509 . 1 1 67 67 GLU CA C 13 58.968 0.006 . 1 . . . . A 67 GLU CA . 30062 1 510 . 1 1 67 67 GLU CB C 13 29.560 0.072 . 1 . . . . A 67 GLU CB . 30062 1 511 . 1 1 67 67 GLU N N 15 118.178 0.072 . 1 . . . . A 67 GLU N . 30062 1 512 . 1 1 68 68 PHE H H 1 8.755 0.002 . 1 . . . . A 68 PHE H . 30062 1 513 . 1 1 68 68 PHE CA C 13 61.379 0.027 . 1 . . . . A 68 PHE CA . 30062 1 514 . 1 1 68 68 PHE CB C 13 40.349 0.044 . 1 . . . . A 68 PHE CB . 30062 1 515 . 1 1 68 68 PHE N N 15 124.261 0.012 . 1 . . . . A 68 PHE N . 30062 1 516 . 1 1 69 69 LEU H H 1 8.558 0.003 . 1 . . . . A 69 LEU H . 30062 1 517 . 1 1 69 69 LEU HA H 1 3.251 0.040 . 1 . . . . A 69 LEU HA . 30062 1 518 . 1 1 69 69 LEU HB2 H 1 1.054 0.040 . 2 . . . . A 69 LEU HB2 . 30062 1 519 . 1 1 69 69 LEU HB3 H 1 1.329 0.040 . 2 . . . . A 69 LEU HB3 . 30062 1 520 . 1 1 69 69 LEU C C 13 179.073 0.200 . 1 . . . . A 69 LEU C . 30062 1 521 . 1 1 69 69 LEU CA C 13 57.984 0.200 . 1 . . . . A 69 LEU CA . 30062 1 522 . 1 1 69 69 LEU CB C 13 41.091 0.200 . 1 . . . . A 69 LEU CB . 30062 1 523 . 1 1 69 69 LEU N N 15 119.600 0.040 . 1 . . . . A 69 LEU N . 30062 1 524 . 1 1 70 70 THR H H 1 7.657 0.010 . 1 . . . . A 70 THR H . 30062 1 525 . 1 1 70 70 THR HA H 1 3.635 0.040 . 1 . . . . A 70 THR HA . 30062 1 526 . 1 1 70 70 THR HB H 1 4.099 0.040 . 1 . . . . A 70 THR HB . 30062 1 527 . 1 1 70 70 THR C C 13 176.168 0.200 . 1 . . . . A 70 THR C . 30062 1 528 . 1 1 70 70 THR CA C 13 66.660 0.038 . 1 . . . . A 70 THR CA . 30062 1 529 . 1 1 70 70 THR CB C 13 68.627 0.106 . 1 . . . . A 70 THR CB . 30062 1 530 . 1 1 70 70 THR N N 15 116.054 0.047 . 1 . . . . A 70 THR N . 30062 1 531 . 1 1 71 71 MET H H 1 7.646 0.002 . 1 . . . . A 71 MET H . 30062 1 532 . 1 1 71 71 MET HA H 1 3.687 0.040 . 1 . . . . A 71 MET HA . 30062 1 533 . 1 1 71 71 MET HB2 H 1 1.940 0.040 . 2 . . . . A 71 MET HB2 . 30062 1 534 . 1 1 71 71 MET HB3 H 1 1.937 0.040 . 2 . . . . A 71 MET HB3 . 30062 1 535 . 1 1 71 71 MET HE1 H 1 1.817 0.040 . 1 . . . . A 71 MET HE1 . 30062 1 536 . 1 1 71 71 MET HE2 H 1 1.817 0.040 . 1 . . . . A 71 MET HE2 . 30062 1 537 . 1 1 71 71 MET HE3 H 1 1.817 0.040 . 1 . . . . A 71 MET HE3 . 30062 1 538 . 1 1 71 71 MET C C 13 177.945 0.200 . 1 . . . . A 71 MET C . 30062 1 539 . 1 1 71 71 MET CA C 13 58.986 0.011 . 1 . . . . A 71 MET CA . 30062 1 540 . 1 1 71 71 MET CB C 13 32.658 0.016 . 1 . . . . A 71 MET CB . 30062 1 541 . 1 1 71 71 MET CE C 13 17.502 0.200 . 1 . . . . A 71 MET CE . 30062 1 542 . 1 1 71 71 MET N N 15 122.084 0.003 . 1 . . . . A 71 MET N . 30062 1 543 . 1 1 72 72 MET H H 1 7.999 0.002 . 1 . . . . A 72 MET H . 30062 1 544 . 1 1 72 72 MET HA H 1 3.792 0.040 . 1 . . . . A 72 MET HA . 30062 1 545 . 1 1 72 72 MET HE1 H 1 1.653 0.040 . 1 . . . . A 72 MET HE1 . 30062 1 546 . 1 1 72 72 MET HE2 H 1 1.653 0.040 . 1 . . . . A 72 MET HE2 . 30062 1 547 . 1 1 72 72 MET HE3 H 1 1.653 0.040 . 1 . . . . A 72 MET HE3 . 30062 1 548 . 1 1 72 72 MET C C 13 178.340 0.200 . 1 . . . . A 72 MET C . 30062 1 549 . 1 1 72 72 MET CA C 13 56.139 0.065 . 1 . . . . A 72 MET CA . 30062 1 550 . 1 1 72 72 MET CB C 13 30.929 0.026 . 1 . . . . A 72 MET CB . 30062 1 551 . 1 1 72 72 MET CE C 13 17.636 0.200 . 1 . . . . A 72 MET CE . 30062 1 552 . 1 1 72 72 MET N N 15 117.562 0.026 . 1 . . . . A 72 MET N . 30062 1 553 . 1 1 73 73 ALA H H 1 8.216 0.002 . 1 . . . . A 73 ALA H . 30062 1 554 . 1 1 73 73 ALA HA H 1 3.916 0.040 . 1 . . . . A 73 ALA HA . 30062 1 555 . 1 1 73 73 ALA HB1 H 1 1.265 0.040 . 1 . . . . A 73 ALA HB1 . 30062 1 556 . 1 1 73 73 ALA HB2 H 1 1.265 0.040 . 1 . . . . A 73 ALA HB2 . 30062 1 557 . 1 1 73 73 ALA HB3 H 1 1.265 0.040 . 1 . . . . A 73 ALA HB3 . 30062 1 558 . 1 1 73 73 ALA CA C 13 54.693 0.037 . 1 . . . . A 73 ALA CA . 30062 1 559 . 1 1 73 73 ALA CB C 13 18.209 0.006 . 1 . . . . A 73 ALA CB . 30062 1 560 . 1 1 73 73 ALA N N 15 122.036 0.019 . 1 . . . . A 73 ALA N . 30062 1 561 . 1 1 74 74 ARG H H 1 7.577 0.001 . 1 . . . . A 74 ARG H . 30062 1 562 . 1 1 74 74 ARG HA H 1 3.930 0.040 . 1 . . . . A 74 ARG HA . 30062 1 563 . 1 1 74 74 ARG C C 13 176.243 0.200 . 1 . . . . A 74 ARG C . 30062 1 564 . 1 1 74 74 ARG CA C 13 58.462 0.012 . 1 . . . . A 74 ARG CA . 30062 1 565 . 1 1 74 74 ARG CB C 13 30.233 0.011 . 1 . . . . A 74 ARG CB . 30062 1 566 . 1 1 74 74 ARG N N 15 117.490 0.006 . 1 . . . . A 74 ARG N . 30062 1 567 . 1 1 75 75 LYS H H 1 7.803 0.009 . 1 . . . . A 75 LYS H . 30062 1 568 . 1 1 75 75 LYS HA H 1 4.068 0.040 . 1 . . . . A 75 LYS HA . 30062 1 569 . 1 1 75 75 LYS C C 13 177.975 0.200 . 1 . . . . A 75 LYS C . 30062 1 570 . 1 1 75 75 LYS CA C 13 57.204 0.004 . 1 . . . . A 75 LYS CA . 30062 1 571 . 1 1 75 75 LYS CB C 13 32.026 0.025 . 1 . . . . A 75 LYS CB . 30062 1 572 . 1 1 75 75 LYS N N 15 119.360 0.021 . 1 . . . . A 75 LYS N . 30062 1 573 . 1 1 76 76 MET H H 1 7.947 0.004 . 1 . . . . A 76 MET H . 30062 1 574 . 1 1 76 76 MET HA H 1 4.187 0.040 . 1 . . . . A 76 MET HA . 30062 1 575 . 1 1 76 76 MET HB2 H 1 1.998 0.040 . 2 . . . . A 76 MET HB2 . 30062 1 576 . 1 1 76 76 MET HB3 H 1 1.994 0.040 . 2 . . . . A 76 MET HB3 . 30062 1 577 . 1 1 76 76 MET HE1 H 1 2.122 0.040 . 1 . . . . A 76 MET HE1 . 30062 1 578 . 1 1 76 76 MET HE2 H 1 2.122 0.040 . 1 . . . . A 76 MET HE2 . 30062 1 579 . 1 1 76 76 MET HE3 H 1 2.122 0.040 . 1 . . . . A 76 MET HE3 . 30062 1 580 . 1 1 76 76 MET CA C 13 57.056 0.200 . 1 . . . . A 76 MET CA . 30062 1 581 . 1 1 76 76 MET CB C 13 33.269 0.200 . 1 . . . . A 76 MET CB . 30062 1 582 . 1 1 76 76 MET CE C 13 17.161 0.200 . 1 . . . . A 76 MET CE . 30062 1 583 . 1 1 76 76 MET N N 15 118.825 0.019 . 1 . . . . A 76 MET N . 30062 1 584 . 1 1 77 77 LYS H H 1 7.669 0.002 . 1 . . . . A 77 LYS H . 30062 1 585 . 1 1 77 77 LYS CA C 13 56.205 0.200 . 1 . . . . A 77 LYS CA . 30062 1 586 . 1 1 77 77 LYS CB C 13 30.955 0.200 . 1 . . . . A 77 LYS CB . 30062 1 587 . 1 1 77 77 LYS N N 15 119.738 0.098 . 1 . . . . A 77 LYS N . 30062 1 588 . 1 1 78 78 ASP HA H 1 4.548 0.040 . 1 . . . . A 78 ASP HA . 30062 1 589 . 1 1 78 78 ASP HB2 H 1 2.578 0.040 . 2 . . . . A 78 ASP HB2 . 30062 1 590 . 1 1 78 78 ASP HB3 H 1 2.626 0.040 . 2 . . . . A 78 ASP HB3 . 30062 1 591 . 1 1 78 78 ASP C C 13 176.505 0.200 . 1 . . . . A 78 ASP C . 30062 1 592 . 1 1 78 78 ASP CA C 13 54.534 0.200 . 1 . . . . A 78 ASP CA . 30062 1 593 . 1 1 78 78 ASP CB C 13 41.423 0.200 . 1 . . . . A 78 ASP CB . 30062 1 594 . 1 1 79 79 THR H H 1 8.058 0.001 . 1 . . . . A 79 THR H . 30062 1 595 . 1 1 79 79 THR HA H 1 4.153 0.040 . 1 . . . . A 79 THR HA . 30062 1 596 . 1 1 79 79 THR HB H 1 4.085 0.040 . 1 . . . . A 79 THR HB . 30062 1 597 . 1 1 79 79 THR C C 13 174.416 0.200 . 1 . . . . A 79 THR C . 30062 1 598 . 1 1 79 79 THR CA C 13 62.341 0.015 . 1 . . . . A 79 THR CA . 30062 1 599 . 1 1 79 79 THR CB C 13 69.770 0.003 . 1 . . . . A 79 THR CB . 30062 1 600 . 1 1 79 79 THR N N 15 115.062 0.009 . 1 . . . . A 79 THR N . 30062 1 601 . 1 1 80 80 ASP H H 1 8.383 0.002 . 1 . . . . A 80 ASP H . 30062 1 602 . 1 1 80 80 ASP HA H 1 4.574 0.040 . 1 . . . . A 80 ASP HA . 30062 1 603 . 1 1 80 80 ASP HB2 H 1 2.506 0.040 . 2 . . . . A 80 ASP HB2 . 30062 1 604 . 1 1 80 80 ASP HB3 H 1 2.572 0.040 . 2 . . . . A 80 ASP HB3 . 30062 1 605 . 1 1 80 80 ASP C C 13 176.398 0.200 . 1 . . . . A 80 ASP C . 30062 1 606 . 1 1 80 80 ASP CA C 13 54.528 0.012 . 1 . . . . A 80 ASP CA . 30062 1 607 . 1 1 80 80 ASP CB C 13 41.475 0.007 . 1 . . . . A 80 ASP CB . 30062 1 608 . 1 1 80 80 ASP N N 15 123.831 0.018 . 1 . . . . A 80 ASP N . 30062 1 609 . 1 1 81 81 SER H H 1 8.419 0.002 . 1 . . . . A 81 SER H . 30062 1 610 . 1 1 81 81 SER HA H 1 4.361 0.040 . 1 . . . . A 81 SER HA . 30062 1 611 . 1 1 81 81 SER HB3 H 1 3.911 0.040 . 1 . . . . A 81 SER HB3 . 30062 1 612 . 1 1 81 81 SER C C 13 175.290 0.200 . 1 . . . . A 81 SER C . 30062 1 613 . 1 1 81 81 SER CA C 13 58.921 0.200 . 1 . . . . A 81 SER CA . 30062 1 614 . 1 1 81 81 SER CB C 13 64.201 0.200 . 1 . . . . A 81 SER CB . 30062 1 615 . 1 1 81 81 SER N N 15 117.829 0.012 . 1 . . . . A 81 SER N . 30062 1 616 . 1 1 82 82 GLU H H 1 8.586 0.004 . 1 . . . . A 82 GLU H . 30062 1 617 . 1 1 82 82 GLU HA H 1 3.964 0.040 . 1 . . . . A 82 GLU HA . 30062 1 618 . 1 1 82 82 GLU HB2 H 1 1.947 0.040 . 2 . . . . A 82 GLU HB2 . 30062 1 619 . 1 1 82 82 GLU HB3 H 1 1.949 0.040 . 2 . . . . A 82 GLU HB3 . 30062 1 620 . 1 1 82 82 GLU C C 13 177.978 0.200 . 1 . . . . A 82 GLU C . 30062 1 621 . 1 1 82 82 GLU CA C 13 59.142 0.010 . 1 . . . . A 82 GLU CA . 30062 1 622 . 1 1 82 82 GLU CB C 13 29.618 0.014 . 1 . . . . A 82 GLU CB . 30062 1 623 . 1 1 82 82 GLU N N 15 123.489 0.085 . 1 . . . . A 82 GLU N . 30062 1 624 . 1 1 83 83 GLU H H 1 8.382 0.002 . 1 . . . . A 83 GLU H . 30062 1 625 . 1 1 83 83 GLU HA H 1 3.867 0.040 . 1 . . . . A 83 GLU HA . 30062 1 626 . 1 1 83 83 GLU HB2 H 1 1.906 0.040 . 2 . . . . A 83 GLU HB2 . 30062 1 627 . 1 1 83 83 GLU HB3 H 1 1.897 0.040 . 2 . . . . A 83 GLU HB3 . 30062 1 628 . 1 1 83 83 GLU C C 13 178.784 0.200 . 1 . . . . A 83 GLU C . 30062 1 629 . 1 1 83 83 GLU CA C 13 59.708 0.089 . 1 . . . . A 83 GLU CA . 30062 1 630 . 1 1 83 83 GLU CB C 13 29.331 0.200 . 1 . . . . A 83 GLU CB . 30062 1 631 . 1 1 83 83 GLU N N 15 119.371 0.037 . 1 . . . . A 83 GLU N . 30062 1 632 . 1 1 84 84 GLU H H 1 8.105 0.002 . 1 . . . . A 84 GLU H . 30062 1 633 . 1 1 84 84 GLU HA H 1 4.005 0.040 . 1 . . . . A 84 GLU HA . 30062 1 634 . 1 1 84 84 GLU HB2 H 1 1.934 0.040 . 2 . . . . A 84 GLU HB2 . 30062 1 635 . 1 1 84 84 GLU HB3 H 1 2.000 0.040 . 2 . . . . A 84 GLU HB3 . 30062 1 636 . 1 1 84 84 GLU C C 13 179.258 0.200 . 1 . . . . A 84 GLU C . 30062 1 637 . 1 1 84 84 GLU CA C 13 59.529 0.200 . 1 . . . . A 84 GLU CA . 30062 1 638 . 1 1 84 84 GLU CB C 13 29.438 0.045 . 1 . . . . A 84 GLU CB . 30062 1 639 . 1 1 84 84 GLU N N 15 119.329 0.046 . 1 . . . . A 84 GLU N . 30062 1 640 . 1 1 85 85 ILE H H 1 8.016 0.001 . 1 . . . . A 85 ILE H . 30062 1 641 . 1 1 85 85 ILE HA H 1 3.818 0.040 . 1 . . . . A 85 ILE HA . 30062 1 642 . 1 1 85 85 ILE HB H 1 1.990 0.040 . 1 . . . . A 85 ILE HB . 30062 1 643 . 1 1 85 85 ILE HD11 H 1 0.792 0.040 . 1 . . . . A 85 ILE HD11 . 30062 1 644 . 1 1 85 85 ILE HD12 H 1 0.792 0.040 . 1 . . . . A 85 ILE HD12 . 30062 1 645 . 1 1 85 85 ILE HD13 H 1 0.792 0.040 . 1 . . . . A 85 ILE HD13 . 30062 1 646 . 1 1 85 85 ILE C C 13 178.155 0.200 . 1 . . . . A 85 ILE C . 30062 1 647 . 1 1 85 85 ILE CA C 13 64.824 0.003 . 1 . . . . A 85 ILE CA . 30062 1 648 . 1 1 85 85 ILE CB C 13 37.256 0.058 . 1 . . . . A 85 ILE CB . 30062 1 649 . 1 1 85 85 ILE CD1 C 13 13.103 0.200 . 1 . . . . A 85 ILE CD1 . 30062 1 650 . 1 1 85 85 ILE N N 15 121.912 0.034 . 1 . . . . A 85 ILE N . 30062 1 651 . 1 1 86 86 ARG H H 1 8.464 0.002 . 1 . . . . A 86 ARG H . 30062 1 652 . 1 1 86 86 ARG HA H 1 4.009 0.040 . 1 . . . . A 86 ARG HA . 30062 1 653 . 1 1 86 86 ARG HB2 H 1 1.700 0.040 . 2 . . . . A 86 ARG HB2 . 30062 1 654 . 1 1 86 86 ARG HB3 H 1 1.905 0.040 . 2 . . . . A 86 ARG HB3 . 30062 1 655 . 1 1 86 86 ARG C C 13 179.303 0.200 . 1 . . . . A 86 ARG C . 30062 1 656 . 1 1 86 86 ARG CA C 13 60.136 0.031 . 1 . . . . A 86 ARG CA . 30062 1 657 . 1 1 86 86 ARG CB C 13 29.823 0.046 . 1 . . . . A 86 ARG CB . 30062 1 658 . 1 1 86 86 ARG N N 15 122.062 0.047 . 1 . . . . A 86 ARG N . 30062 1 659 . 1 1 87 87 GLU H H 1 8.036 0.002 . 1 . . . . A 87 GLU H . 30062 1 660 . 1 1 87 87 GLU HA H 1 3.997 0.040 . 1 . . . . A 87 GLU HA . 30062 1 661 . 1 1 87 87 GLU HB2 H 1 1.970 0.040 . 2 . . . . A 87 GLU HB2 . 30062 1 662 . 1 1 87 87 GLU HB3 H 1 1.983 0.040 . 2 . . . . A 87 GLU HB3 . 30062 1 663 . 1 1 87 87 GLU C C 13 178.756 0.200 . 1 . . . . A 87 GLU C . 30062 1 664 . 1 1 87 87 GLU CA C 13 59.123 0.063 . 1 . . . . A 87 GLU CA . 30062 1 665 . 1 1 87 87 GLU CB C 13 29.305 0.031 . 1 . . . . A 87 GLU CB . 30062 1 666 . 1 1 87 87 GLU N N 15 119.335 0.044 . 1 . . . . A 87 GLU N . 30062 1 667 . 1 1 88 88 ALA H H 1 8.056 0.001 . 1 . . . . A 88 ALA H . 30062 1 668 . 1 1 88 88 ALA HA H 1 3.987 0.040 . 1 . . . . A 88 ALA HA . 30062 1 669 . 1 1 88 88 ALA HB1 H 1 1.667 0.040 . 1 . . . . A 88 ALA HB1 . 30062 1 670 . 1 1 88 88 ALA HB2 H 1 1.667 0.040 . 1 . . . . A 88 ALA HB2 . 30062 1 671 . 1 1 88 88 ALA HB3 H 1 1.667 0.040 . 1 . . . . A 88 ALA HB3 . 30062 1 672 . 1 1 88 88 ALA C C 13 179.047 0.200 . 1 . . . . A 88 ALA C . 30062 1 673 . 1 1 88 88 ALA CA C 13 55.368 0.005 . 1 . . . . A 88 ALA CA . 30062 1 674 . 1 1 88 88 ALA CB C 13 17.996 0.007 . 1 . . . . A 88 ALA CB . 30062 1 675 . 1 1 88 88 ALA N N 15 122.407 0.021 . 1 . . . . A 88 ALA N . 30062 1 676 . 1 1 89 89 PHE H H 1 8.619 0.001 . 1 . . . . A 89 PHE H . 30062 1 677 . 1 1 89 89 PHE HA H 1 2.970 0.040 . 1 . . . . A 89 PHE HA . 30062 1 678 . 1 1 89 89 PHE HB2 H 1 2.854 0.040 . 2 . . . . A 89 PHE HB2 . 30062 1 679 . 1 1 89 89 PHE HB3 H 1 2.872 0.040 . 2 . . . . A 89 PHE HB3 . 30062 1 680 . 1 1 89 89 PHE C C 13 176.617 0.200 . 1 . . . . A 89 PHE C . 30062 1 681 . 1 1 89 89 PHE CA C 13 62.233 0.017 . 1 . . . . A 89 PHE CA . 30062 1 682 . 1 1 89 89 PHE CB C 13 39.216 0.030 . 1 . . . . A 89 PHE CB . 30062 1 683 . 1 1 89 89 PHE N N 15 119.504 0.024 . 1 . . . . A 89 PHE N . 30062 1 684 . 1 1 90 90 ARG H H 1 7.688 0.002 . 1 . . . . A 90 ARG H . 30062 1 685 . 1 1 90 90 ARG HA H 1 3.731 0.040 . 1 . . . . A 90 ARG HA . 30062 1 686 . 1 1 90 90 ARG HB2 H 1 1.839 0.040 . 2 . . . . A 90 ARG HB2 . 30062 1 687 . 1 1 90 90 ARG HB3 H 1 1.839 0.040 . 2 . . . . A 90 ARG HB3 . 30062 1 688 . 1 1 90 90 ARG C C 13 178.000 0.200 . 1 . . . . A 90 ARG C . 30062 1 689 . 1 1 90 90 ARG CA C 13 58.890 0.023 . 1 . . . . A 90 ARG CA . 30062 1 690 . 1 1 90 90 ARG CB C 13 30.303 0.002 . 1 . . . . A 90 ARG CB . 30062 1 691 . 1 1 90 90 ARG N N 15 116.102 0.066 . 1 . . . . A 90 ARG N . 30062 1 692 . 1 1 91 91 VAL H H 1 7.500 0.002 . 1 . . . . A 91 VAL H . 30062 1 693 . 1 1 91 91 VAL HA H 1 3.356 0.040 . 1 . . . . A 91 VAL HA . 30062 1 694 . 1 1 91 91 VAL HB H 1 2.044 0.040 . 1 . . . . A 91 VAL HB . 30062 1 695 . 1 1 91 91 VAL C C 13 177.053 0.200 . 1 . . . . A 91 VAL C . 30062 1 696 . 1 1 91 91 VAL CA C 13 65.703 0.058 . 1 . . . . A 91 VAL CA . 30062 1 697 . 1 1 91 91 VAL CB C 13 31.432 0.042 . 1 . . . . A 91 VAL CB . 30062 1 698 . 1 1 91 91 VAL N N 15 118.768 0.024 . 1 . . . . A 91 VAL N . 30062 1 699 . 1 1 92 92 PHE H H 1 7.361 0.004 . 1 . . . . A 92 PHE H . 30062 1 700 . 1 1 92 92 PHE HA H 1 4.054 0.040 . 1 . . . . A 92 PHE HA . 30062 1 701 . 1 1 92 92 PHE HB2 H 1 2.482 0.040 . 2 . . . . A 92 PHE HB2 . 30062 1 702 . 1 1 92 92 PHE HB3 H 1 2.484 0.040 . 2 . . . . A 92 PHE HB3 . 30062 1 703 . 1 1 92 92 PHE C C 13 176.971 0.200 . 1 . . . . A 92 PHE C . 30062 1 704 . 1 1 92 92 PHE CA C 13 60.231 0.006 . 1 . . . . A 92 PHE CA . 30062 1 705 . 1 1 92 92 PHE CB C 13 40.701 0.017 . 1 . . . . A 92 PHE CB . 30062 1 706 . 1 1 92 92 PHE N N 15 116.428 0.024 . 1 . . . . A 92 PHE N . 30062 1 707 . 1 1 93 93 ASP H H 1 7.864 0.002 . 1 . . . . A 93 ASP H . 30062 1 708 . 1 1 93 93 ASP HA H 1 4.406 0.040 . 1 . . . . A 93 ASP HA . 30062 1 709 . 1 1 93 93 ASP HB2 H 1 1.209 0.040 . 2 . . . . A 93 ASP HB2 . 30062 1 710 . 1 1 93 93 ASP HB3 H 1 2.128 0.040 . 2 . . . . A 93 ASP HB3 . 30062 1 711 . 1 1 93 93 ASP C C 13 177.474 0.200 . 1 . . . . A 93 ASP C . 30062 1 712 . 1 1 93 93 ASP CA C 13 52.361 0.021 . 1 . . . . A 93 ASP CA . 30062 1 713 . 1 1 93 93 ASP CB C 13 38.354 0.013 . 1 . . . . A 93 ASP CB . 30062 1 714 . 1 1 93 93 ASP N N 15 117.061 0.026 . 1 . . . . A 93 ASP N . 30062 1 715 . 1 1 94 94 LYS H H 1 7.760 0.001 . 1 . . . . A 94 LYS H . 30062 1 716 . 1 1 94 94 LYS HA H 1 3.777 0.040 . 1 . . . . A 94 LYS HA . 30062 1 717 . 1 1 94 94 LYS HB2 H 1 1.699 0.040 . 2 . . . . A 94 LYS HB2 . 30062 1 718 . 1 1 94 94 LYS HB3 H 1 1.700 0.040 . 2 . . . . A 94 LYS HB3 . 30062 1 719 . 1 1 94 94 LYS C C 13 178.270 0.200 . 1 . . . . A 94 LYS C . 30062 1 720 . 1 1 94 94 LYS CA C 13 59.066 0.012 . 1 . . . . A 94 LYS CA . 30062 1 721 . 1 1 94 94 LYS CB C 13 32.689 0.019 . 1 . . . . A 94 LYS CB . 30062 1 722 . 1 1 94 94 LYS N N 15 126.583 0.011 . 1 . . . . A 94 LYS N . 30062 1 723 . 1 1 95 95 ASP H H 1 8.202 0.001 . 1 . . . . A 95 ASP H . 30062 1 724 . 1 1 95 95 ASP HA H 1 4.414 0.040 . 1 . . . . A 95 ASP HA . 30062 1 725 . 1 1 95 95 ASP HB2 H 1 2.478 0.040 . 2 . . . . A 95 ASP HB2 . 30062 1 726 . 1 1 95 95 ASP HB3 H 1 2.924 0.040 . 2 . . . . A 95 ASP HB3 . 30062 1 727 . 1 1 95 95 ASP C C 13 177.720 0.200 . 1 . . . . A 95 ASP C . 30062 1 728 . 1 1 95 95 ASP CA C 13 53.052 0.200 . 1 . . . . A 95 ASP CA . 30062 1 729 . 1 1 95 95 ASP CB C 13 39.608 0.200 . 1 . . . . A 95 ASP CB . 30062 1 730 . 1 1 95 95 ASP N N 15 114.571 0.013 . 1 . . . . A 95 ASP N . 30062 1 731 . 1 1 96 96 GLY H H 1 7.780 0.001 . 1 . . . . A 96 GLY H . 30062 1 732 . 1 1 96 96 GLY HA2 H 1 3.691 0.040 . 2 . . . . A 96 GLY HA2 . 30062 1 733 . 1 1 96 96 GLY HA3 H 1 3.652 0.040 . 2 . . . . A 96 GLY HA3 . 30062 1 734 . 1 1 96 96 GLY C C 13 175.135 0.200 . 1 . . . . A 96 GLY C . 30062 1 735 . 1 1 96 96 GLY CA C 13 47.257 0.011 . 1 . . . . A 96 GLY CA . 30062 1 736 . 1 1 96 96 GLY N N 15 109.748 0.013 . 1 . . . . A 96 GLY N . 30062 1 737 . 1 1 97 97 ASN H H 1 8.338 0.002 . 1 . . . . A 97 ASN H . 30062 1 738 . 1 1 97 97 ASN HA H 1 4.495 0.040 . 1 . . . . A 97 ASN HA . 30062 1 739 . 1 1 97 97 ASN HB2 H 1 2.511 0.040 . 2 . . . . A 97 ASN HB2 . 30062 1 740 . 1 1 97 97 ASN HB3 H 1 3.249 0.040 . 2 . . . . A 97 ASN HB3 . 30062 1 741 . 1 1 97 97 ASN C C 13 176.090 0.200 . 1 . . . . A 97 ASN C . 30062 1 742 . 1 1 97 97 ASN CA C 13 52.822 0.005 . 1 . . . . A 97 ASN CA . 30062 1 743 . 1 1 97 97 ASN CB C 13 38.147 0.067 . 1 . . . . A 97 ASN CB . 30062 1 744 . 1 1 97 97 ASN N N 15 119.972 0.021 . 1 . . . . A 97 ASN N . 30062 1 745 . 1 1 98 98 GLY H H 1 10.625 0.002 . 1 . . . . A 98 GLY H . 30062 1 746 . 1 1 98 98 GLY HA2 H 1 3.908 0.040 . 2 . . . . A 98 GLY HA2 . 30062 1 747 . 1 1 98 98 GLY HA3 H 1 3.290 0.040 . 2 . . . . A 98 GLY HA3 . 30062 1 748 . 1 1 98 98 GLY C C 13 172.427 0.200 . 1 . . . . A 98 GLY C . 30062 1 749 . 1 1 98 98 GLY CA C 13 45.129 0.011 . 1 . . . . A 98 GLY CA . 30062 1 750 . 1 1 98 98 GLY N N 15 113.446 0.030 . 1 . . . . A 98 GLY N . 30062 1 751 . 1 1 99 99 TYR H H 1 7.617 0.001 . 1 . . . . A 99 TYR H . 30062 1 752 . 1 1 99 99 TYR HA H 1 4.900 0.040 . 1 . . . . A 99 TYR HA . 30062 1 753 . 1 1 99 99 TYR HB2 H 1 2.351 0.040 . 2 . . . . A 99 TYR HB2 . 30062 1 754 . 1 1 99 99 TYR HB3 H 1 2.341 0.040 . 2 . . . . A 99 TYR HB3 . 30062 1 755 . 1 1 99 99 TYR C C 13 174.568 0.200 . 1 . . . . A 99 TYR C . 30062 1 756 . 1 1 99 99 TYR CA C 13 56.168 0.006 . 1 . . . . A 99 TYR CA . 30062 1 757 . 1 1 99 99 TYR CB C 13 43.240 0.004 . 1 . . . . A 99 TYR CB . 30062 1 758 . 1 1 99 99 TYR N N 15 116.355 0.012 . 1 . . . . A 99 TYR N . 30062 1 759 . 1 1 100 100 ILE H H 1 10.148 0.001 . 1 . . . . A 100 ILE H . 30062 1 760 . 1 1 100 100 ILE HA H 1 4.635 0.040 . 1 . . . . A 100 ILE HA . 30062 1 761 . 1 1 100 100 ILE HB H 1 1.703 0.040 . 1 . . . . A 100 ILE HB . 30062 1 762 . 1 1 100 100 ILE HG21 H 1 0.963 0.040 . 1 . . . . A 100 ILE HG21 . 30062 1 763 . 1 1 100 100 ILE HG22 H 1 0.963 0.040 . 1 . . . . A 100 ILE HG22 . 30062 1 764 . 1 1 100 100 ILE HG23 H 1 0.963 0.040 . 1 . . . . A 100 ILE HG23 . 30062 1 765 . 1 1 100 100 ILE C C 13 175.524 0.200 . 1 . . . . A 100 ILE C . 30062 1 766 . 1 1 100 100 ILE CA C 13 60.594 0.052 . 1 . . . . A 100 ILE CA . 30062 1 767 . 1 1 100 100 ILE CB C 13 38.817 0.032 . 1 . . . . A 100 ILE CB . 30062 1 768 . 1 1 100 100 ILE CG2 C 13 17.812 0.200 . 1 . . . . A 100 ILE CG2 . 30062 1 769 . 1 1 100 100 ILE N N 15 127.826 0.020 . 1 . . . . A 100 ILE N . 30062 1 770 . 1 1 101 101 SER H H 1 8.986 0.001 . 1 . . . . A 101 SER H . 30062 1 771 . 1 1 101 101 SER HA H 1 4.706 0.040 . 1 . . . . A 101 SER HA . 30062 1 772 . 1 1 101 101 SER HB2 H 1 3.845 0.040 . 2 . . . . A 101 SER HB2 . 30062 1 773 . 1 1 101 101 SER HB3 H 1 4.295 0.040 . 2 . . . . A 101 SER HB3 . 30062 1 774 . 1 1 101 101 SER C C 13 175.310 0.200 . 1 . . . . A 101 SER C . 30062 1 775 . 1 1 101 101 SER CA C 13 55.841 0.042 . 1 . . . . A 101 SER CA . 30062 1 776 . 1 1 101 101 SER CB C 13 66.822 0.018 . 1 . . . . A 101 SER CB . 30062 1 777 . 1 1 101 101 SER N N 15 124.273 0.012 . 1 . . . . A 101 SER N . 30062 1 778 . 1 1 102 102 ALA H H 1 9.200 0.002 . 1 . . . . A 102 ALA H . 30062 1 779 . 1 1 102 102 ALA HA H 1 3.784 0.040 . 1 . . . . A 102 ALA HA . 30062 1 780 . 1 1 102 102 ALA HB1 H 1 1.334 0.040 . 1 . . . . A 102 ALA HB1 . 30062 1 781 . 1 1 102 102 ALA HB2 H 1 1.334 0.040 . 1 . . . . A 102 ALA HB2 . 30062 1 782 . 1 1 102 102 ALA HB3 H 1 1.334 0.040 . 1 . . . . A 102 ALA HB3 . 30062 1 783 . 1 1 102 102 ALA C C 13 179.333 0.200 . 1 . . . . A 102 ALA C . 30062 1 784 . 1 1 102 102 ALA CA C 13 56.042 0.067 . 1 . . . . A 102 ALA CA . 30062 1 785 . 1 1 102 102 ALA CB C 13 18.043 0.012 . 1 . . . . A 102 ALA CB . 30062 1 786 . 1 1 102 102 ALA N N 15 123.529 0.039 . 1 . . . . A 102 ALA N . 30062 1 787 . 1 1 103 103 ALA H H 1 8.213 0.001 . 1 . . . . A 103 ALA H . 30062 1 788 . 1 1 103 103 ALA HA H 1 3.896 0.040 . 1 . . . . A 103 ALA HA . 30062 1 789 . 1 1 103 103 ALA HB1 H 1 1.279 0.040 . 1 . . . . A 103 ALA HB1 . 30062 1 790 . 1 1 103 103 ALA HB2 H 1 1.279 0.040 . 1 . . . . A 103 ALA HB2 . 30062 1 791 . 1 1 103 103 ALA HB3 H 1 1.279 0.040 . 1 . . . . A 103 ALA HB3 . 30062 1 792 . 1 1 103 103 ALA C C 13 181.402 0.200 . 1 . . . . A 103 ALA C . 30062 1 793 . 1 1 103 103 ALA CA C 13 55.326 0.072 . 1 . . . . A 103 ALA CA . 30062 1 794 . 1 1 103 103 ALA CB C 13 18.432 0.056 . 1 . . . . A 103 ALA CB . 30062 1 795 . 1 1 103 103 ALA N N 15 118.833 0.008 . 1 . . . . A 103 ALA N . 30062 1 796 . 1 1 104 104 GLU H H 1 7.860 0.001 . 1 . . . . A 104 GLU H . 30062 1 797 . 1 1 104 104 GLU HA H 1 3.897 0.040 . 1 . . . . A 104 GLU HA . 30062 1 798 . 1 1 104 104 GLU HB2 H 1 2.403 0.040 . 2 . . . . A 104 GLU HB2 . 30062 1 799 . 1 1 104 104 GLU HB3 H 1 2.482 0.040 . 2 . . . . A 104 GLU HB3 . 30062 1 800 . 1 1 104 104 GLU C C 13 179.212 0.200 . 1 . . . . A 104 GLU C . 30062 1 801 . 1 1 104 104 GLU CA C 13 59.541 0.007 . 1 . . . . A 104 GLU CA . 30062 1 802 . 1 1 104 104 GLU CB C 13 29.251 0.017 . 1 . . . . A 104 GLU CB . 30062 1 803 . 1 1 104 104 GLU N N 15 120.548 0.022 . 1 . . . . A 104 GLU N . 30062 1 804 . 1 1 105 105 LEU H H 1 8.523 0.003 . 1 . . . . A 105 LEU H . 30062 1 805 . 1 1 105 105 LEU HA H 1 4.008 0.040 . 1 . . . . A 105 LEU HA . 30062 1 806 . 1 1 105 105 LEU HB2 H 1 1.416 0.040 . 2 . . . . A 105 LEU HB2 . 30062 1 807 . 1 1 105 105 LEU HB3 H 1 1.757 0.040 . 2 . . . . A 105 LEU HB3 . 30062 1 808 . 1 1 105 105 LEU C C 13 178.568 0.200 . 1 . . . . A 105 LEU C . 30062 1 809 . 1 1 105 105 LEU CA C 13 58.635 0.029 . 1 . . . . A 105 LEU CA . 30062 1 810 . 1 1 105 105 LEU CB C 13 42.205 0.005 . 1 . . . . A 105 LEU CB . 30062 1 811 . 1 1 105 105 LEU N N 15 121.397 0.021 . 1 . . . . A 105 LEU N . 30062 1 812 . 1 1 106 106 ARG H H 1 8.651 0.003 . 1 . . . . A 106 ARG H . 30062 1 813 . 1 1 106 106 ARG HA H 1 3.653 0.040 . 1 . . . . A 106 ARG HA . 30062 1 814 . 1 1 106 106 ARG HB2 H 1 1.834 0.040 . 2 . . . . A 106 ARG HB2 . 30062 1 815 . 1 1 106 106 ARG HB3 H 1 1.846 0.040 . 2 . . . . A 106 ARG HB3 . 30062 1 816 . 1 1 106 106 ARG C C 13 178.719 0.200 . 1 . . . . A 106 ARG C . 30062 1 817 . 1 1 106 106 ARG CA C 13 60.009 0.200 . 1 . . . . A 106 ARG CA . 30062 1 818 . 1 1 106 106 ARG CB C 13 30.585 0.200 . 1 . . . . A 106 ARG CB . 30062 1 819 . 1 1 106 106 ARG N N 15 117.976 0.006 . 1 . . . . A 106 ARG N . 30062 1 820 . 1 1 107 107 HIS H H 1 8.031 0.001 . 1 . . . . A 107 HIS H . 30062 1 821 . 1 1 107 107 HIS HA H 1 4.134 0.040 . 1 . . . . A 107 HIS HA . 30062 1 822 . 1 1 107 107 HIS HB2 H 1 3.162 0.040 . 2 . . . . A 107 HIS HB2 . 30062 1 823 . 1 1 107 107 HIS HB3 H 1 3.164 0.040 . 2 . . . . A 107 HIS HB3 . 30062 1 824 . 1 1 107 107 HIS C C 13 177.673 0.200 . 1 . . . . A 107 HIS C . 30062 1 825 . 1 1 107 107 HIS CA C 13 60.145 0.200 . 1 . . . . A 107 HIS CA . 30062 1 826 . 1 1 107 107 HIS CB C 13 30.918 0.200 . 1 . . . . A 107 HIS CB . 30062 1 827 . 1 1 107 107 HIS N N 15 120.022 0.025 . 1 . . . . A 107 HIS N . 30062 1 828 . 1 1 108 108 VAL H H 1 7.911 0.002 . 1 . . . . A 108 VAL H . 30062 1 829 . 1 1 108 108 VAL HA H 1 3.324 0.040 . 1 . . . . A 108 VAL HA . 30062 1 830 . 1 1 108 108 VAL HB H 1 1.834 0.040 . 1 . . . . A 108 VAL HB . 30062 1 831 . 1 1 108 108 VAL HG11 H 1 0.386 0.040 . 2 . . . . A 108 VAL HG11 . 30062 1 832 . 1 1 108 108 VAL HG12 H 1 0.386 0.040 . 2 . . . . A 108 VAL HG12 . 30062 1 833 . 1 1 108 108 VAL HG13 H 1 0.386 0.040 . 2 . . . . A 108 VAL HG13 . 30062 1 834 . 1 1 108 108 VAL C C 13 177.859 0.200 . 1 . . . . A 108 VAL C . 30062 1 835 . 1 1 108 108 VAL CA C 13 66.576 0.047 . 1 . . . . A 108 VAL CA . 30062 1 836 . 1 1 108 108 VAL CB C 13 31.582 0.021 . 1 . . . . A 108 VAL CB . 30062 1 837 . 1 1 108 108 VAL CG1 C 13 20.929 0.200 . 2 . . . . A 108 VAL CG1 . 30062 1 838 . 1 1 108 108 VAL N N 15 119.259 0.029 . 1 . . . . A 108 VAL N . 30062 1 839 . 1 1 109 109 MET H H 1 8.223 0.002 . 1 . . . . A 109 MET H . 30062 1 840 . 1 1 109 109 MET HA H 1 4.130 0.040 . 1 . . . . A 109 MET HA . 30062 1 841 . 1 1 109 109 MET HB2 H 1 1.831 0.040 . 2 . . . . A 109 MET HB2 . 30062 1 842 . 1 1 109 109 MET HB3 H 1 1.841 0.040 . 2 . . . . A 109 MET HB3 . 30062 1 843 . 1 1 109 109 MET HE1 H 1 2.029 0.040 . 1 . . . . A 109 MET HE1 . 30062 1 844 . 1 1 109 109 MET HE2 H 1 2.029 0.040 . 1 . . . . A 109 MET HE2 . 30062 1 845 . 1 1 109 109 MET HE3 H 1 2.029 0.040 . 1 . . . . A 109 MET HE3 . 30062 1 846 . 1 1 109 109 MET C C 13 178.893 0.200 . 1 . . . . A 109 MET C . 30062 1 847 . 1 1 109 109 MET CA C 13 57.950 0.007 . 1 . . . . A 109 MET CA . 30062 1 848 . 1 1 109 109 MET CB C 13 31.340 0.025 . 1 . . . . A 109 MET CB . 30062 1 849 . 1 1 109 109 MET CE C 13 17.824 0.200 . 1 . . . . A 109 MET CE . 30062 1 850 . 1 1 109 109 MET N N 15 116.273 0.041 . 1 . . . . A 109 MET N . 30062 1 851 . 1 1 110 110 THR H H 1 8.258 0.003 . 1 . . . . A 110 THR H . 30062 1 852 . 1 1 110 110 THR HA H 1 4.046 0.040 . 1 . . . . A 110 THR HA . 30062 1 853 . 1 1 110 110 THR HB H 1 4.064 0.040 . 1 . . . . A 110 THR HB . 30062 1 854 . 1 1 110 110 THR C C 13 177.812 0.200 . 1 . . . . A 110 THR C . 30062 1 855 . 1 1 110 110 THR CA C 13 66.026 0.096 . 1 . . . . A 110 THR CA . 30062 1 856 . 1 1 110 110 THR CB C 13 68.993 0.009 . 1 . . . . A 110 THR CB . 30062 1 857 . 1 1 110 110 THR N N 15 115.089 0.034 . 1 . . . . A 110 THR N . 30062 1 858 . 1 1 111 111 ASN H H 1 7.769 0.004 . 1 . . . . A 111 ASN H . 30062 1 859 . 1 1 111 111 ASN HA H 1 4.309 0.040 . 1 . . . . A 111 ASN HA . 30062 1 860 . 1 1 111 111 ASN HB2 H 1 2.547 0.040 . 2 . . . . A 111 ASN HB2 . 30062 1 861 . 1 1 111 111 ASN HB3 H 1 2.561 0.040 . 2 . . . . A 111 ASN HB3 . 30062 1 862 . 1 1 111 111 ASN C C 13 176.111 0.200 . 1 . . . . A 111 ASN C . 30062 1 863 . 1 1 111 111 ASN CA C 13 55.886 0.069 . 1 . . . . A 111 ASN CA . 30062 1 864 . 1 1 111 111 ASN CB C 13 38.442 0.006 . 1 . . . . A 111 ASN CB . 30062 1 865 . 1 1 111 111 ASN N N 15 122.556 0.024 . 1 . . . . A 111 ASN N . 30062 1 866 . 1 1 112 112 LEU H H 1 7.768 0.002 . 1 . . . . A 112 LEU H . 30062 1 867 . 1 1 112 112 LEU HA H 1 4.144 0.040 . 1 . . . . A 112 LEU HA . 30062 1 868 . 1 1 112 112 LEU C C 13 176.787 0.200 . 1 . . . . A 112 LEU C . 30062 1 869 . 1 1 112 112 LEU CA C 13 55.383 0.099 . 1 . . . . A 112 LEU CA . 30062 1 870 . 1 1 112 112 LEU CB C 13 42.191 0.008 . 1 . . . . A 112 LEU CB . 30062 1 871 . 1 1 112 112 LEU N N 15 119.249 0.028 . 1 . . . . A 112 LEU N . 30062 1 872 . 1 1 113 113 GLY H H 1 7.695 0.007 . 1 . . . . A 113 GLY H . 30062 1 873 . 1 1 113 113 GLY HA2 H 1 3.542 0.040 . 2 . . . . A 113 GLY HA2 . 30062 1 874 . 1 1 113 113 GLY HA3 H 1 4.071 0.040 . 2 . . . . A 113 GLY HA3 . 30062 1 875 . 1 1 113 113 GLY C C 13 174.409 0.200 . 1 . . . . A 113 GLY C . 30062 1 876 . 1 1 113 113 GLY CA C 13 45.531 0.015 . 1 . . . . A 113 GLY CA . 30062 1 877 . 1 1 113 113 GLY N N 15 106.276 0.042 . 1 . . . . A 113 GLY N . 30062 1 878 . 1 1 114 114 GLU H H 1 7.936 0.001 . 1 . . . . A 114 GLU H . 30062 1 879 . 1 1 114 114 GLU HA H 1 4.266 0.040 . 1 . . . . A 114 GLU HA . 30062 1 880 . 1 1 114 114 GLU HB2 H 1 1.564 0.040 . 2 . . . . A 114 GLU HB2 . 30062 1 881 . 1 1 114 114 GLU HB3 H 1 1.807 0.040 . 2 . . . . A 114 GLU HB3 . 30062 1 882 . 1 1 114 114 GLU C C 13 175.595 0.200 . 1 . . . . A 114 GLU C . 30062 1 883 . 1 1 114 114 GLU CA C 13 55.545 0.015 . 1 . . . . A 114 GLU CA . 30062 1 884 . 1 1 114 114 GLU CB C 13 30.451 0.002 . 1 . . . . A 114 GLU CB . 30062 1 885 . 1 1 114 114 GLU N N 15 121.187 0.021 . 1 . . . . A 114 GLU N . 30062 1 886 . 1 1 115 115 LYS H H 1 8.539 0.001 . 1 . . . . A 115 LYS H . 30062 1 887 . 1 1 115 115 LYS HA H 1 4.224 0.040 . 1 . . . . A 115 LYS HA . 30062 1 888 . 1 1 115 115 LYS HB2 H 1 1.558 0.040 . 2 . . . . A 115 LYS HB2 . 30062 1 889 . 1 1 115 115 LYS HB3 H 1 1.579 0.040 . 2 . . . . A 115 LYS HB3 . 30062 1 890 . 1 1 115 115 LYS C C 13 175.557 0.200 . 1 . . . . A 115 LYS C . 30062 1 891 . 1 1 115 115 LYS CA C 13 55.707 0.072 . 1 . . . . A 115 LYS CA . 30062 1 892 . 1 1 115 115 LYS CB C 13 31.952 0.012 . 1 . . . . A 115 LYS CB . 30062 1 893 . 1 1 115 115 LYS N N 15 124.721 0.021 . 1 . . . . A 115 LYS N . 30062 1 894 . 1 1 116 116 LEU H H 1 7.941 0.003 . 1 . . . . A 116 LEU H . 30062 1 895 . 1 1 116 116 LEU HA H 1 4.629 0.040 . 1 . . . . A 116 LEU HA . 30062 1 896 . 1 1 116 116 LEU HB2 H 1 1.368 0.040 . 1 . . . . A 116 LEU HB2 . 30062 1 897 . 1 1 116 116 LEU C C 13 177.945 0.200 . 1 . . . . A 116 LEU C . 30062 1 898 . 1 1 116 116 LEU CA C 13 54.180 0.033 . 1 . . . . A 116 LEU CA . 30062 1 899 . 1 1 116 116 LEU CB C 13 44.975 0.023 . 1 . . . . A 116 LEU CB . 30062 1 900 . 1 1 116 116 LEU N N 15 124.931 0.022 . 1 . . . . A 116 LEU N . 30062 1 901 . 1 1 117 117 THR H H 1 9.123 0.001 . 1 . . . . A 117 THR H . 30062 1 902 . 1 1 117 117 THR HA H 1 4.331 0.040 . 1 . . . . A 117 THR HA . 30062 1 903 . 1 1 117 117 THR HB H 1 4.581 0.040 . 1 . . . . A 117 THR HB . 30062 1 904 . 1 1 117 117 THR C C 13 175.513 0.200 . 1 . . . . A 117 THR C . 30062 1 905 . 1 1 117 117 THR CA C 13 60.736 0.023 . 1 . . . . A 117 THR CA . 30062 1 906 . 1 1 117 117 THR CB C 13 71.338 0.011 . 1 . . . . A 117 THR CB . 30062 1 907 . 1 1 117 117 THR N N 15 115.052 0.022 . 1 . . . . A 117 THR N . 30062 1 908 . 1 1 118 118 ASP H H 1 8.839 0.001 . 1 . . . . A 118 ASP H . 30062 1 909 . 1 1 118 118 ASP HA H 1 4.068 0.040 . 1 . . . . A 118 ASP HA . 30062 1 910 . 1 1 118 118 ASP HB2 H 1 2.407 0.040 . 2 . . . . A 118 ASP HB2 . 30062 1 911 . 1 1 118 118 ASP HB3 H 1 2.595 0.040 . 2 . . . . A 118 ASP HB3 . 30062 1 912 . 1 1 118 118 ASP C C 13 178.586 0.200 . 1 . . . . A 118 ASP C . 30062 1 913 . 1 1 118 118 ASP CA C 13 58.115 0.019 . 1 . . . . A 118 ASP CA . 30062 1 914 . 1 1 118 118 ASP CB C 13 39.830 0.004 . 1 . . . . A 118 ASP CB . 30062 1 915 . 1 1 118 118 ASP N N 15 121.442 0.015 . 1 . . . . A 118 ASP N . 30062 1 916 . 1 1 119 119 GLU H H 1 8.685 0.002 . 1 . . . . A 119 GLU H . 30062 1 917 . 1 1 119 119 GLU HA H 1 3.942 0.040 . 1 . . . . A 119 GLU HA . 30062 1 918 . 1 1 119 119 GLU HB2 H 1 1.857 0.040 . 2 . . . . A 119 GLU HB2 . 30062 1 919 . 1 1 119 119 GLU HB3 H 1 1.864 0.040 . 2 . . . . A 119 GLU HB3 . 30062 1 920 . 1 1 119 119 GLU C C 13 179.193 0.200 . 1 . . . . A 119 GLU C . 30062 1 921 . 1 1 119 119 GLU CA C 13 60.023 0.119 . 1 . . . . A 119 GLU CA . 30062 1 922 . 1 1 119 119 GLU CB C 13 29.148 0.021 . 1 . . . . A 119 GLU CB . 30062 1 923 . 1 1 119 119 GLU N N 15 119.485 0.027 . 1 . . . . A 119 GLU N . 30062 1 924 . 1 1 120 120 GLU H H 1 7.722 0.001 . 1 . . . . A 120 GLU H . 30062 1 925 . 1 1 120 120 GLU HA H 1 3.854 0.040 . 1 . . . . A 120 GLU HA . 30062 1 926 . 1 1 120 120 GLU HB2 H 1 1.790 0.040 . 2 . . . . A 120 GLU HB2 . 30062 1 927 . 1 1 120 120 GLU HB3 H 1 1.789 0.040 . 2 . . . . A 120 GLU HB3 . 30062 1 928 . 1 1 120 120 GLU C C 13 179.920 0.200 . 1 . . . . A 120 GLU C . 30062 1 929 . 1 1 120 120 GLU CA C 13 59.448 0.071 . 1 . . . . A 120 GLU CA . 30062 1 930 . 1 1 120 120 GLU CB C 13 30.481 0.012 . 1 . . . . A 120 GLU CB . 30062 1 931 . 1 1 120 120 GLU N N 15 120.924 0.021 . 1 . . . . A 120 GLU N . 30062 1 932 . 1 1 121 121 VAL H H 1 8.039 0.001 . 1 . . . . A 121 VAL H . 30062 1 933 . 1 1 121 121 VAL HA H 1 3.467 0.040 . 1 . . . . A 121 VAL HA . 30062 1 934 . 1 1 121 121 VAL HB H 1 2.054 0.040 . 1 . . . . A 121 VAL HB . 30062 1 935 . 1 1 121 121 VAL C C 13 177.267 0.200 . 1 . . . . A 121 VAL C . 30062 1 936 . 1 1 121 121 VAL CA C 13 66.942 0.043 . 1 . . . . A 121 VAL CA . 30062 1 937 . 1 1 121 121 VAL CB C 13 31.124 0.149 . 1 . . . . A 121 VAL CB . 30062 1 938 . 1 1 121 121 VAL N N 15 121.341 0.009 . 1 . . . . A 121 VAL N . 30062 1 939 . 1 1 122 122 ASP H H 1 8.025 0.002 . 1 . . . . A 122 ASP H . 30062 1 940 . 1 1 122 122 ASP HA H 1 4.189 0.040 . 1 . . . . A 122 ASP HA . 30062 1 941 . 1 1 122 122 ASP HB2 H 1 2.465 0.040 . 2 . . . . A 122 ASP HB2 . 30062 1 942 . 1 1 122 122 ASP HB3 H 1 2.622 0.040 . 2 . . . . A 122 ASP HB3 . 30062 1 943 . 1 1 122 122 ASP C C 13 179.221 0.200 . 1 . . . . A 122 ASP C . 30062 1 944 . 1 1 122 122 ASP CA C 13 57.785 0.016 . 1 . . . . A 122 ASP CA . 30062 1 945 . 1 1 122 122 ASP CB C 13 40.557 0.008 . 1 . . . . A 122 ASP CB . 30062 1 946 . 1 1 122 122 ASP N N 15 120.220 0.037 . 1 . . . . A 122 ASP N . 30062 1 947 . 1 1 123 123 GLU H H 1 7.963 0.001 . 1 . . . . A 123 GLU H . 30062 1 948 . 1 1 123 123 GLU HA H 1 3.861 0.040 . 1 . . . . A 123 GLU HA . 30062 1 949 . 1 1 123 123 GLU HB2 H 1 1.909 0.040 . 2 . . . . A 123 GLU HB2 . 30062 1 950 . 1 1 123 123 GLU HB3 H 1 1.934 0.040 . 2 . . . . A 123 GLU HB3 . 30062 1 951 . 1 1 123 123 GLU C C 13 178.010 0.200 . 1 . . . . A 123 GLU C . 30062 1 952 . 1 1 123 123 GLU CA C 13 59.276 0.031 . 1 . . . . A 123 GLU CA . 30062 1 953 . 1 1 123 123 GLU CB C 13 29.492 0.012 . 1 . . . . A 123 GLU CB . 30062 1 954 . 1 1 123 123 GLU N N 15 119.967 0.015 . 1 . . . . A 123 GLU N . 30062 1 955 . 1 1 124 124 MET H H 1 7.810 0.004 . 1 . . . . A 124 MET H . 30062 1 956 . 1 1 124 124 MET HA H 1 3.882 0.040 . 1 . . . . A 124 MET HA . 30062 1 957 . 1 1 124 124 MET HB2 H 1 1.901 0.040 . 2 . . . . A 124 MET HB2 . 30062 1 958 . 1 1 124 124 MET HB3 H 1 2.120 0.040 . 2 . . . . A 124 MET HB3 . 30062 1 959 . 1 1 124 124 MET HE1 H 1 2.060 0.040 . 1 . . . . A 124 MET HE1 . 30062 1 960 . 1 1 124 124 MET HE2 H 1 2.060 0.040 . 1 . . . . A 124 MET HE2 . 30062 1 961 . 1 1 124 124 MET HE3 H 1 2.060 0.040 . 1 . . . . A 124 MET HE3 . 30062 1 962 . 1 1 124 124 MET C C 13 179.253 0.200 . 1 . . . . A 124 MET C . 30062 1 963 . 1 1 124 124 MET CA C 13 59.579 0.038 . 1 . . . . A 124 MET CA . 30062 1 964 . 1 1 124 124 MET CB C 13 33.412 0.073 . 1 . . . . A 124 MET CB . 30062 1 965 . 1 1 124 124 MET CE C 13 17.171 0.200 . 1 . . . . A 124 MET CE . 30062 1 966 . 1 1 124 124 MET N N 15 119.961 0.032 . 1 . . . . A 124 MET N . 30062 1 967 . 1 1 125 125 ILE H H 1 7.932 0.001 . 1 . . . . A 125 ILE H . 30062 1 968 . 1 1 125 125 ILE HA H 1 3.354 0.040 . 1 . . . . A 125 ILE HA . 30062 1 969 . 1 1 125 125 ILE HB H 1 1.951 0.040 . 1 . . . . A 125 ILE HB . 30062 1 970 . 1 1 125 125 ILE HD11 H 1 0.743 0.040 . 1 . . . . A 125 ILE HD11 . 30062 1 971 . 1 1 125 125 ILE HD12 H 1 0.743 0.040 . 1 . . . . A 125 ILE HD12 . 30062 1 972 . 1 1 125 125 ILE HD13 H 1 0.743 0.040 . 1 . . . . A 125 ILE HD13 . 30062 1 973 . 1 1 125 125 ILE C C 13 177.162 0.200 . 1 . . . . A 125 ILE C . 30062 1 974 . 1 1 125 125 ILE CA C 13 63.839 0.043 . 1 . . . . A 125 ILE CA . 30062 1 975 . 1 1 125 125 ILE CB C 13 36.441 0.025 . 1 . . . . A 125 ILE CB . 30062 1 976 . 1 1 125 125 ILE CD1 C 13 10.916 0.200 . 1 . . . . A 125 ILE CD1 . 30062 1 977 . 1 1 125 125 ILE N N 15 118.826 0.015 . 1 . . . . A 125 ILE N . 30062 1 978 . 1 1 126 126 ARG H H 1 8.214 0.001 . 1 . . . . A 126 ARG H . 30062 1 979 . 1 1 126 126 ARG HA H 1 3.861 0.040 . 1 . . . . A 126 ARG HA . 30062 1 980 . 1 1 126 126 ARG HB2 H 1 1.759 0.040 . 2 . . . . A 126 ARG HB2 . 30062 1 981 . 1 1 126 126 ARG HB3 H 1 1.773 0.040 . 2 . . . . A 126 ARG HB3 . 30062 1 982 . 1 1 126 126 ARG C C 13 179.313 0.200 . 1 . . . . A 126 ARG C . 30062 1 983 . 1 1 126 126 ARG CA C 13 59.780 0.120 . 1 . . . . A 126 ARG CA . 30062 1 984 . 1 1 126 126 ARG CB C 13 30.227 0.009 . 1 . . . . A 126 ARG CB . 30062 1 985 . 1 1 126 126 ARG N N 15 118.975 0.043 . 1 . . . . A 126 ARG N . 30062 1 986 . 1 1 127 127 GLU H H 1 7.907 0.001 . 1 . . . . A 127 GLU H . 30062 1 987 . 1 1 127 127 GLU C C 13 177.229 0.200 . 1 . . . . A 127 GLU C . 30062 1 988 . 1 1 127 127 GLU CA C 13 58.572 0.045 . 1 . . . . A 127 GLU CA . 30062 1 989 . 1 1 127 127 GLU CB C 13 29.757 0.030 . 1 . . . . A 127 GLU CB . 30062 1 990 . 1 1 127 127 GLU N N 15 116.509 0.005 . 1 . . . . A 127 GLU N . 30062 1 991 . 1 1 128 128 ALA H H 1 7.313 0.001 . 1 . . . . A 128 ALA H . 30062 1 992 . 1 1 128 128 ALA HA H 1 4.282 0.040 . 1 . . . . A 128 ALA HA . 30062 1 993 . 1 1 128 128 ALA HB1 H 1 1.276 0.040 . 1 . . . . A 128 ALA HB1 . 30062 1 994 . 1 1 128 128 ALA HB2 H 1 1.276 0.040 . 1 . . . . A 128 ALA HB2 . 30062 1 995 . 1 1 128 128 ALA HB3 H 1 1.276 0.040 . 1 . . . . A 128 ALA HB3 . 30062 1 996 . 1 1 128 128 ALA C C 13 177.725 0.200 . 1 . . . . A 128 ALA C . 30062 1 997 . 1 1 128 128 ALA CA C 13 52.093 0.002 . 1 . . . . A 128 ALA CA . 30062 1 998 . 1 1 128 128 ALA CB C 13 21.302 0.010 . 1 . . . . A 128 ALA CB . 30062 1 999 . 1 1 128 128 ALA N N 15 119.440 0.009 . 1 . . . . A 128 ALA N . 30062 1 1000 . 1 1 129 129 ASP H H 1 7.851 0.001 . 1 . . . . A 129 ASP H . 30062 1 1001 . 1 1 129 129 ASP HA H 1 4.355 0.040 . 1 . . . . A 129 ASP HA . 30062 1 1002 . 1 1 129 129 ASP HB2 H 1 2.339 0.040 . 2 . . . . A 129 ASP HB2 . 30062 1 1003 . 1 1 129 129 ASP HB3 H 1 2.713 0.040 . 2 . . . . A 129 ASP HB3 . 30062 1 1004 . 1 1 129 129 ASP C C 13 176.093 0.200 . 1 . . . . A 129 ASP C . 30062 1 1005 . 1 1 129 129 ASP CA C 13 54.142 0.019 . 1 . . . . A 129 ASP CA . 30062 1 1006 . 1 1 129 129 ASP CB C 13 40.467 0.001 . 1 . . . . A 129 ASP CB . 30062 1 1007 . 1 1 129 129 ASP N N 15 118.120 0.022 . 1 . . . . A 129 ASP N . 30062 1 1008 . 1 1 130 130 ILE H H 1 8.382 0.001 . 1 . . . . A 130 ILE H . 30062 1 1009 . 1 1 130 130 ILE HA H 1 3.768 0.040 . 1 . . . . A 130 ILE HA . 30062 1 1010 . 1 1 130 130 ILE HB H 1 1.874 0.040 . 1 . . . . A 130 ILE HB . 30062 1 1011 . 1 1 130 130 ILE HD11 H 1 0.915 0.040 . 1 . . . . A 130 ILE HD11 . 30062 1 1012 . 1 1 130 130 ILE HD12 H 1 0.915 0.040 . 1 . . . . A 130 ILE HD12 . 30062 1 1013 . 1 1 130 130 ILE HD13 H 1 0.915 0.040 . 1 . . . . A 130 ILE HD13 . 30062 1 1014 . 1 1 130 130 ILE C C 13 177.892 0.200 . 1 . . . . A 130 ILE C . 30062 1 1015 . 1 1 130 130 ILE CA C 13 63.448 0.025 . 1 . . . . A 130 ILE CA . 30062 1 1016 . 1 1 130 130 ILE CB C 13 38.638 0.047 . 1 . . . . A 130 ILE CB . 30062 1 1017 . 1 1 130 130 ILE CD1 C 13 12.404 0.200 . 1 . . . . A 130 ILE CD1 . 30062 1 1018 . 1 1 130 130 ILE N N 15 128.215 0.021 . 1 . . . . A 130 ILE N . 30062 1 1019 . 1 1 131 131 ASP H H 1 8.306 0.001 . 1 . . . . A 131 ASP H . 30062 1 1020 . 1 1 131 131 ASP HA H 1 4.429 0.040 . 1 . . . . A 131 ASP HA . 30062 1 1021 . 1 1 131 131 ASP HB2 H 1 2.481 0.040 . 2 . . . . A 131 ASP HB2 . 30062 1 1022 . 1 1 131 131 ASP HB3 H 1 2.890 0.040 . 2 . . . . A 131 ASP HB3 . 30062 1 1023 . 1 1 131 131 ASP C C 13 178.303 0.200 . 1 . . . . A 131 ASP C . 30062 1 1024 . 1 1 131 131 ASP CA C 13 53.900 0.043 . 1 . . . . A 131 ASP CA . 30062 1 1025 . 1 1 131 131 ASP CB C 13 39.946 0.019 . 1 . . . . A 131 ASP CB . 30062 1 1026 . 1 1 131 131 ASP N N 15 117.216 0.014 . 1 . . . . A 131 ASP N . 30062 1 1027 . 1 1 132 132 GLY H H 1 7.579 0.001 . 1 . . . . A 132 GLY H . 30062 1 1028 . 1 1 132 132 GLY HA2 H 1 3.667 0.040 . 2 . . . . A 132 GLY HA2 . 30062 1 1029 . 1 1 132 132 GLY HA3 H 1 3.820 0.040 . 2 . . . . A 132 GLY HA3 . 30062 1 1030 . 1 1 132 132 GLY C C 13 175.306 0.200 . 1 . . . . A 132 GLY C . 30062 1 1031 . 1 1 132 132 GLY CA C 13 47.536 0.102 . 1 . . . . A 132 GLY CA . 30062 1 1032 . 1 1 132 132 GLY N N 15 109.020 0.016 . 1 . . . . A 132 GLY N . 30062 1 1033 . 1 1 133 133 ASP H H 1 8.344 0.002 . 1 . . . . A 133 ASP H . 30062 1 1034 . 1 1 133 133 ASP HA H 1 4.323 0.040 . 1 . . . . A 133 ASP HA . 30062 1 1035 . 1 1 133 133 ASP HB2 H 1 2.338 0.040 . 2 . . . . A 133 ASP HB2 . 30062 1 1036 . 1 1 133 133 ASP HB3 H 1 2.802 0.040 . 2 . . . . A 133 ASP HB3 . 30062 1 1037 . 1 1 133 133 ASP C C 13 177.645 0.200 . 1 . . . . A 133 ASP C . 30062 1 1038 . 1 1 133 133 ASP CA C 13 53.718 0.065 . 1 . . . . A 133 ASP CA . 30062 1 1039 . 1 1 133 133 ASP CB C 13 40.306 0.012 . 1 . . . . A 133 ASP CB . 30062 1 1040 . 1 1 133 133 ASP N N 15 121.325 0.021 . 1 . . . . A 133 ASP N . 30062 1 1041 . 1 1 134 134 GLY H H 1 10.365 0.040 . 1 . . . . A 134 GLY H . 30062 1 1042 . 1 1 134 134 GLY HA2 H 1 3.277 0.040 . 2 . . . . A 134 GLY HA2 . 30062 1 1043 . 1 1 134 134 GLY HA3 H 1 3.882 0.040 . 2 . . . . A 134 GLY HA3 . 30062 1 1044 . 1 1 134 134 GLY C C 13 172.852 0.200 . 1 . . . . A 134 GLY C . 30062 1 1045 . 1 1 134 134 GLY CA C 13 45.879 0.022 . 1 . . . . A 134 GLY CA . 30062 1 1046 . 1 1 134 134 GLY N N 15 113.515 0.013 . 1 . . . . A 134 GLY N . 30062 1 1047 . 1 1 135 135 GLN H H 1 7.963 0.001 . 1 . . . . A 135 GLN H . 30062 1 1048 . 1 1 135 135 GLN HA H 1 4.706 0.040 . 1 . . . . A 135 GLN HA . 30062 1 1049 . 1 1 135 135 GLN HB2 H 1 1.540 0.040 . 2 . . . . A 135 GLN HB2 . 30062 1 1050 . 1 1 135 135 GLN HB3 H 1 1.888 0.040 . 2 . . . . A 135 GLN HB3 . 30062 1 1051 . 1 1 135 135 GLN C C 13 174.713 0.200 . 1 . . . . A 135 GLN C . 30062 1 1052 . 1 1 135 135 GLN CA C 13 53.261 0.014 . 1 . . . . A 135 GLN CA . 30062 1 1053 . 1 1 135 135 GLN CB C 13 32.336 0.030 . 1 . . . . A 135 GLN CB . 30062 1 1054 . 1 1 135 135 GLN N N 15 115.905 0.009 . 1 . . . . A 135 GLN N . 30062 1 1055 . 1 1 136 136 VAL H H 1 9.130 0.002 . 1 . . . . A 136 VAL H . 30062 1 1056 . 1 1 136 136 VAL HA H 1 5.046 0.040 . 1 . . . . A 136 VAL HA . 30062 1 1057 . 1 1 136 136 VAL HB H 1 2.122 0.040 . 1 . . . . A 136 VAL HB . 30062 1 1058 . 1 1 136 136 VAL C C 13 175.860 0.200 . 1 . . . . A 136 VAL C . 30062 1 1059 . 1 1 136 136 VAL CA C 13 61.796 0.014 . 1 . . . . A 136 VAL CA . 30062 1 1060 . 1 1 136 136 VAL CB C 13 33.723 0.018 . 1 . . . . A 136 VAL CB . 30062 1 1061 . 1 1 136 136 VAL N N 15 126.035 0.033 . 1 . . . . A 136 VAL N . 30062 1 1062 . 1 1 137 137 ASN H H 1 9.568 0.002 . 1 . . . . A 137 ASN H . 30062 1 1063 . 1 1 137 137 ASN HA H 1 5.081 0.040 . 1 . . . . A 137 ASN HA . 30062 1 1064 . 1 1 137 137 ASN HB2 H 1 3.112 0.040 . 2 . . . . A 137 ASN HB2 . 30062 1 1065 . 1 1 137 137 ASN HB3 H 1 3.132 0.040 . 2 . . . . A 137 ASN HB3 . 30062 1 1066 . 1 1 137 137 ASN C C 13 174.933 0.200 . 1 . . . . A 137 ASN C . 30062 1 1067 . 1 1 137 137 ASN CA C 13 51.214 0.008 . 1 . . . . A 137 ASN CA . 30062 1 1068 . 1 1 137 137 ASN CB C 13 38.281 0.013 . 1 . . . . A 137 ASN CB . 30062 1 1069 . 1 1 137 137 ASN N N 15 129.609 0.025 . 1 . . . . A 137 ASN N . 30062 1 1070 . 1 1 138 138 TYR H H 1 8.416 0.001 . 1 . . . . A 138 TYR H . 30062 1 1071 . 1 1 138 138 TYR HA H 1 3.300 0.040 . 1 . . . . A 138 TYR HA . 30062 1 1072 . 1 1 138 138 TYR HB2 H 1 2.266 0.040 . 2 . . . . A 138 TYR HB2 . 30062 1 1073 . 1 1 138 138 TYR HB3 H 1 2.451 0.040 . 2 . . . . A 138 TYR HB3 . 30062 1 1074 . 1 1 138 138 TYR C C 13 176.075 0.200 . 1 . . . . A 138 TYR C . 30062 1 1075 . 1 1 138 138 TYR CA C 13 62.894 0.038 . 1 . . . . A 138 TYR CA . 30062 1 1076 . 1 1 138 138 TYR CB C 13 37.874 0.163 . 1 . . . . A 138 TYR CB . 30062 1 1077 . 1 1 138 138 TYR N N 15 118.904 0.012 . 1 . . . . A 138 TYR N . 30062 1 1078 . 1 1 139 139 GLU H H 1 8.092 0.001 . 1 . . . . A 139 GLU H . 30062 1 1079 . 1 1 139 139 GLU HA H 1 3.501 0.040 . 1 . . . . A 139 GLU HA . 30062 1 1080 . 1 1 139 139 GLU HB2 H 1 1.870 0.040 . 2 . . . . A 139 GLU HB2 . 30062 1 1081 . 1 1 139 139 GLU HB3 H 1 1.953 0.040 . 2 . . . . A 139 GLU HB3 . 30062 1 1082 . 1 1 139 139 GLU C C 13 180.597 0.200 . 1 . . . . A 139 GLU C . 30062 1 1083 . 1 1 139 139 GLU CA C 13 60.520 0.006 . 1 . . . . A 139 GLU CA . 30062 1 1084 . 1 1 139 139 GLU CB C 13 29.062 0.059 . 1 . . . . A 139 GLU CB . 30062 1 1085 . 1 1 139 139 GLU N N 15 118.923 0.034 . 1 . . . . A 139 GLU N . 30062 1 1086 . 1 1 140 140 GLU H H 1 8.736 0.001 . 1 . . . . A 140 GLU H . 30062 1 1087 . 1 1 140 140 GLU HA H 1 3.879 0.040 . 1 . . . . A 140 GLU HA . 30062 1 1088 . 1 1 140 140 GLU HB2 H 1 2.061 0.040 . 2 . . . . A 140 GLU HB2 . 30062 1 1089 . 1 1 140 140 GLU HB3 H 1 2.401 0.040 . 2 . . . . A 140 GLU HB3 . 30062 1 1090 . 1 1 140 140 GLU C C 13 179.359 0.200 . 1 . . . . A 140 GLU C . 30062 1 1091 . 1 1 140 140 GLU CA C 13 58.544 0.049 . 1 . . . . A 140 GLU CA . 30062 1 1092 . 1 1 140 140 GLU CB C 13 29.781 0.046 . 1 . . . . A 140 GLU CB . 30062 1 1093 . 1 1 140 140 GLU N N 15 120.325 0.018 . 1 . . . . A 140 GLU N . 30062 1 1094 . 1 1 141 141 PHE H H 1 8.929 0.001 . 1 . . . . A 141 PHE H . 30062 1 1095 . 1 1 141 141 PHE HA H 1 3.852 0.040 . 1 . . . . A 141 PHE HA . 30062 1 1096 . 1 1 141 141 PHE HB2 H 1 3.027 0.040 . 2 . . . . A 141 PHE HB2 . 30062 1 1097 . 1 1 141 141 PHE HB3 H 1 3.243 0.040 . 2 . . . . A 141 PHE HB3 . 30062 1 1098 . 1 1 141 141 PHE C C 13 176.781 0.200 . 1 . . . . A 141 PHE C . 30062 1 1099 . 1 1 141 141 PHE CA C 13 61.579 0.046 . 1 . . . . A 141 PHE CA . 30062 1 1100 . 1 1 141 141 PHE CB C 13 39.892 0.008 . 1 . . . . A 141 PHE CB . 30062 1 1101 . 1 1 141 141 PHE N N 15 125.220 0.011 . 1 . . . . A 141 PHE N . 30062 1 1102 . 1 1 142 142 VAL H H 1 8.516 0.002 . 1 . . . . A 142 VAL H . 30062 1 1103 . 1 1 142 142 VAL HA H 1 2.960 0.040 . 1 . . . . A 142 VAL HA . 30062 1 1104 . 1 1 142 142 VAL HB H 1 1.756 0.040 . 1 . . . . A 142 VAL HB . 30062 1 1105 . 1 1 142 142 VAL HG21 H 1 0.554 0.040 . 2 . . . . A 142 VAL HG21 . 30062 1 1106 . 1 1 142 142 VAL HG22 H 1 0.554 0.040 . 2 . . . . A 142 VAL HG22 . 30062 1 1107 . 1 1 142 142 VAL HG23 H 1 0.554 0.040 . 2 . . . . A 142 VAL HG23 . 30062 1 1108 . 1 1 142 142 VAL C C 13 179.553 0.200 . 1 . . . . A 142 VAL C . 30062 1 1109 . 1 1 142 142 VAL CA C 13 67.066 0.065 . 1 . . . . A 142 VAL CA . 30062 1 1110 . 1 1 142 142 VAL CB C 13 31.509 0.003 . 1 . . . . A 142 VAL CB . 30062 1 1111 . 1 1 142 142 VAL CG2 C 13 23.002 0.200 . 2 . . . . A 142 VAL CG2 . 30062 1 1112 . 1 1 142 142 VAL N N 15 119.891 0.009 . 1 . . . . A 142 VAL N . 30062 1 1113 . 1 1 143 143 GLN H H 1 7.386 0.003 . 1 . . . . A 143 GLN H . 30062 1 1114 . 1 1 143 143 GLN HA H 1 3.740 0.040 . 1 . . . . A 143 GLN HA . 30062 1 1115 . 1 1 143 143 GLN HB2 H 1 1.965 0.040 . 2 . . . . A 143 GLN HB2 . 30062 1 1116 . 1 1 143 143 GLN HB3 H 1 1.973 0.040 . 2 . . . . A 143 GLN HB3 . 30062 1 1117 . 1 1 143 143 GLN C C 13 177.861 0.200 . 1 . . . . A 143 GLN C . 30062 1 1118 . 1 1 143 143 GLN CA C 13 58.883 0.034 . 1 . . . . A 143 GLN CA . 30062 1 1119 . 1 1 143 143 GLN CB C 13 28.128 0.005 . 1 . . . . A 143 GLN CB . 30062 1 1120 . 1 1 143 143 GLN N N 15 118.582 0.016 . 1 . . . . A 143 GLN N . 30062 1 1121 . 1 1 144 144 MET H H 1 7.919 0.001 . 1 . . . . A 144 MET H . 30062 1 1122 . 1 1 144 144 MET HA H 1 3.944 0.040 . 1 . . . . A 144 MET HA . 30062 1 1123 . 1 1 144 144 MET HB2 H 1 1.925 0.040 . 2 . . . . A 144 MET HB2 . 30062 1 1124 . 1 1 144 144 MET HB3 H 1 1.909 0.040 . 2 . . . . A 144 MET HB3 . 30062 1 1125 . 1 1 144 144 MET HE1 H 1 1.714 0.040 . 1 . . . . A 144 MET HE1 . 30062 1 1126 . 1 1 144 144 MET HE2 H 1 1.714 0.040 . 1 . . . . A 144 MET HE2 . 30062 1 1127 . 1 1 144 144 MET HE3 H 1 1.714 0.040 . 1 . . . . A 144 MET HE3 . 30062 1 1128 . 1 1 144 144 MET C C 13 177.829 0.200 . 1 . . . . A 144 MET C . 30062 1 1129 . 1 1 144 144 MET CA C 13 58.538 0.011 . 1 . . . . A 144 MET CA . 30062 1 1130 . 1 1 144 144 MET CB C 13 33.333 0.005 . 1 . . . . A 144 MET CB . 30062 1 1131 . 1 1 144 144 MET CE C 13 17.395 0.200 . 1 . . . . A 144 MET CE . 30062 1 1132 . 1 1 144 144 MET N N 15 119.973 0.034 . 1 . . . . A 144 MET N . 30062 1 1133 . 1 1 145 145 MET H H 1 7.795 0.002 . 1 . . . . A 145 MET H . 30062 1 1134 . 1 1 145 145 MET HA H 1 4.151 0.040 . 1 . . . . A 145 MET HA . 30062 1 1135 . 1 1 145 145 MET HB2 H 1 1.535 0.040 . 2 . . . . A 145 MET HB2 . 30062 1 1136 . 1 1 145 145 MET HB3 H 1 1.538 0.040 . 2 . . . . A 145 MET HB3 . 30062 1 1137 . 1 1 145 145 MET HE1 H 1 1.881 0.040 . 1 . . . . A 145 MET HE1 . 30062 1 1138 . 1 1 145 145 MET HE2 H 1 1.881 0.040 . 1 . . . . A 145 MET HE2 . 30062 1 1139 . 1 1 145 145 MET HE3 H 1 1.881 0.040 . 1 . . . . A 145 MET HE3 . 30062 1 1140 . 1 1 145 145 MET C C 13 177.330 0.200 . 1 . . . . A 145 MET C . 30062 1 1141 . 1 1 145 145 MET CA C 13 55.465 0.001 . 1 . . . . A 145 MET CA . 30062 1 1142 . 1 1 145 145 MET CB C 13 32.222 0.047 . 1 . . . . A 145 MET CB . 30062 1 1143 . 1 1 145 145 MET CE C 13 17.115 0.200 . 1 . . . . A 145 MET CE . 30062 1 1144 . 1 1 145 145 MET N N 15 115.041 0.015 . 1 . . . . A 145 MET N . 30062 1 1145 . 1 1 146 146 THR H H 1 7.566 0.001 . 1 . . . . A 146 THR H . 30062 1 1146 . 1 1 146 146 THR HA H 1 4.139 0.040 . 1 . . . . A 146 THR HA . 30062 1 1147 . 1 1 146 146 THR HB H 1 4.091 0.040 . 1 . . . . A 146 THR HB . 30062 1 1148 . 1 1 146 146 THR C C 13 174.210 0.200 . 1 . . . . A 146 THR C . 30062 1 1149 . 1 1 146 146 THR CA C 13 62.487 0.002 . 1 . . . . A 146 THR CA . 30062 1 1150 . 1 1 146 146 THR CB C 13 70.350 0.011 . 1 . . . . A 146 THR CB . 30062 1 1151 . 1 1 146 146 THR N N 15 111.502 0.024 . 1 . . . . A 146 THR N . 30062 1 1152 . 1 1 147 147 ALA H H 1 7.770 0.001 . 1 . . . . A 147 ALA H . 30062 1 1153 . 1 1 147 147 ALA HA H 1 4.162 0.040 . 1 . . . . A 147 ALA HA . 30062 1 1154 . 1 1 147 147 ALA HB1 H 1 1.258 0.040 . 1 . . . . A 147 ALA HB1 . 30062 1 1155 . 1 1 147 147 ALA HB2 H 1 1.258 0.040 . 1 . . . . A 147 ALA HB2 . 30062 1 1156 . 1 1 147 147 ALA HB3 H 1 1.258 0.040 . 1 . . . . A 147 ALA HB3 . 30062 1 1157 . 1 1 147 147 ALA C C 13 176.613 0.200 . 1 . . . . A 147 ALA C . 30062 1 1158 . 1 1 147 147 ALA CA C 13 52.927 0.024 . 1 . . . . A 147 ALA CA . 30062 1 1159 . 1 1 147 147 ALA CB C 13 19.142 0.022 . 1 . . . . A 147 ALA CB . 30062 1 1160 . 1 1 147 147 ALA N N 15 127.153 0.010 . 1 . . . . A 147 ALA N . 30062 1 1161 . 1 1 148 148 LYS H H 1 7.731 0.001 . 1 . . . . A 148 LYS H . 30062 1 1162 . 1 1 148 148 LYS CA C 13 57.499 0.200 . 1 . . . . A 148 LYS CA . 30062 1 1163 . 1 1 148 148 LYS CB C 13 33.741 0.200 . 1 . . . . A 148 LYS CB . 30062 1 1164 . 1 1 148 148 LYS N N 15 126.158 0.007 . 1 . . . . A 148 LYS N . 30062 1 stop_ save_