data_34528 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34528 _Entry.Title ; Solution structure of MLKL executioner domain in complex with a covalent inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-09 _Entry.Accession_date 2020-07-09 _Entry.Last_release_date 2020-07-19 _Entry.Original_release_date 2020-07-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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. Ruebbelke M. . . . 34528 2 M. Bauer M. . . . 34528 3 J. Hamilton J. . . . 34528 4 F. Binder F. . . . 34528 5 H. Nar H. . . . 34528 6 M. Zeeb M. . . . 34528 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'LIPID BINDING PROTEIN' . 34528 Necroptosis . 34528 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34528 spectral_peak_list 5 34528 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 532 34528 '15N chemical shifts' 163 34528 '1H chemical shifts' 1112 34528 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 . . 2021-09-09 2020-07-09 update BMRB 'update entry citation' 34528 1 . . 2020-12-14 2020-07-09 original author 'original release' 34528 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6ZPR 'BMRB Entry Tracking System' 34528 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34528 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33318170 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 52 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 33272 _Citation.Page_last 33281 _Citation.Year 2020 _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 M. Ruebbelke M. . . . 34528 1 2 F. Dennis F. . . . 34528 1 3 M. Bauer M. . . . 34528 1 4 F. Binder F. . . . 34528 1 5 J. Hamilton J. . . . 34528 1 6 J. King J. . . . 34528 1 7 S. Thamm S. . . . 34528 1 8 H. Nar H. . . . 34528 1 9 M. Zeeb M. . . . 34528 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34528 _Assembly.ID 1 _Assembly.Name 'Mixed lineage kinase domain-like protein,Mixed lineage kinase domain-like protein' _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 unit_1 1 $entity_1 A A yes . . . . . . 34528 1 2 unit_2 2 $entity_QOK B A no . . . . . . 34528 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34528 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSPGENLKHIITLGQVIHKR CEEMKYCKKQCRRLGHRVLG LIKPLEMLQDQGKRSVPSEK LTTAMNRFKAALEEANGEIE KFSNRSNICRFLTASQDKIL FKDVNRKLSDVWKELSLLLQ VEQRMPVSPISQGASWAQED QQDADEDRRAFQMLRRD ; _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 157 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18184.961 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'LIG = Cys86 covalently labelled with compound,LIG = Cys86 covalently labelled with compound' _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 hMLKL common 34528 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 -2 GLY . 34528 1 2 -1 SER . 34528 1 3 0 PRO . 34528 1 4 1 GLY . 34528 1 5 2 GLU . 34528 1 6 3 ASN . 34528 1 7 4 LEU . 34528 1 8 5 LYS . 34528 1 9 6 HIS . 34528 1 10 7 ILE . 34528 1 11 8 ILE . 34528 1 12 9 THR . 34528 1 13 10 LEU . 34528 1 14 11 GLY . 34528 1 15 12 GLN . 34528 1 16 13 VAL . 34528 1 17 14 ILE . 34528 1 18 15 HIS . 34528 1 19 16 LYS . 34528 1 20 17 ARG . 34528 1 21 18 CYS . 34528 1 22 19 GLU . 34528 1 23 20 GLU . 34528 1 24 21 MET . 34528 1 25 22 LYS . 34528 1 26 23 TYR . 34528 1 27 24 CYS . 34528 1 28 25 LYS . 34528 1 29 26 LYS . 34528 1 30 27 GLN . 34528 1 31 28 CYS . 34528 1 32 29 ARG . 34528 1 33 30 ARG . 34528 1 34 31 LEU . 34528 1 35 32 GLY . 34528 1 36 33 HIS . 34528 1 37 34 ARG . 34528 1 38 35 VAL . 34528 1 39 36 LEU . 34528 1 40 37 GLY . 34528 1 41 38 LEU . 34528 1 42 39 ILE . 34528 1 43 40 LYS . 34528 1 44 41 PRO . 34528 1 45 42 LEU . 34528 1 46 43 GLU . 34528 1 47 44 MET . 34528 1 48 45 LEU . 34528 1 49 46 GLN . 34528 1 50 47 ASP . 34528 1 51 48 GLN . 34528 1 52 49 GLY . 34528 1 53 50 LYS . 34528 1 54 51 ARG . 34528 1 55 52 SER . 34528 1 56 53 VAL . 34528 1 57 54 PRO . 34528 1 58 55 SER . 34528 1 59 56 GLU . 34528 1 60 57 LYS . 34528 1 61 58 LEU . 34528 1 62 59 THR . 34528 1 63 60 THR . 34528 1 64 61 ALA . 34528 1 65 62 MET . 34528 1 66 63 ASN . 34528 1 67 64 ARG . 34528 1 68 65 PHE . 34528 1 69 66 LYS . 34528 1 70 67 ALA . 34528 1 71 68 ALA . 34528 1 72 69 LEU . 34528 1 73 70 GLU . 34528 1 74 71 GLU . 34528 1 75 72 ALA . 34528 1 76 73 ASN . 34528 1 77 74 GLY . 34528 1 78 75 GLU . 34528 1 79 76 ILE . 34528 1 80 77 GLU . 34528 1 81 78 LYS . 34528 1 82 79 PHE . 34528 1 83 80 SER . 34528 1 84 81 ASN . 34528 1 85 82 ARG . 34528 1 86 83 SER . 34528 1 87 84 ASN . 34528 1 88 85 ILE . 34528 1 89 86 CYS . 34528 1 90 87 ARG . 34528 1 91 88 PHE . 34528 1 92 89 LEU . 34528 1 93 90 THR . 34528 1 94 91 ALA . 34528 1 95 92 SER . 34528 1 96 93 GLN . 34528 1 97 94 ASP . 34528 1 98 95 LYS . 34528 1 99 96 ILE . 34528 1 100 97 LEU . 34528 1 101 98 PHE . 34528 1 102 99 LYS . 34528 1 103 100 ASP . 34528 1 104 101 VAL . 34528 1 105 102 ASN . 34528 1 106 103 ARG . 34528 1 107 104 LYS . 34528 1 108 105 LEU . 34528 1 109 106 SER . 34528 1 110 107 ASP . 34528 1 111 108 VAL . 34528 1 112 109 TRP . 34528 1 113 110 LYS . 34528 1 114 111 GLU . 34528 1 115 112 LEU . 34528 1 116 113 SER . 34528 1 117 114 LEU . 34528 1 118 115 LEU . 34528 1 119 116 LEU . 34528 1 120 117 GLN . 34528 1 121 118 VAL . 34528 1 122 119 GLU . 34528 1 123 120 GLN . 34528 1 124 121 ARG . 34528 1 125 122 MET . 34528 1 126 123 PRO . 34528 1 127 124 VAL . 34528 1 128 125 SER . 34528 1 129 126 PRO . 34528 1 130 127 ILE . 34528 1 131 128 SER . 34528 1 132 129 GLN . 34528 1 133 130 GLY . 34528 1 134 131 ALA . 34528 1 135 132 SER . 34528 1 136 133 TRP . 34528 1 137 134 ALA . 34528 1 138 135 GLN . 34528 1 139 136 GLU . 34528 1 140 137 ASP . 34528 1 141 138 GLN . 34528 1 142 139 GLN . 34528 1 143 140 ASP . 34528 1 144 141 ALA . 34528 1 145 142 ASP . 34528 1 146 143 GLU . 34528 1 147 144 ASP . 34528 1 148 145 ARG . 34528 1 149 146 ARG . 34528 1 150 147 ALA . 34528 1 151 148 PHE . 34528 1 152 149 GLN . 34528 1 153 150 MET . 34528 1 154 151 LEU . 34528 1 155 152 ARG . 34528 1 156 153 ARG . 34528 1 157 154 ASP . 34528 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34528 1 . SER 2 2 34528 1 . PRO 3 3 34528 1 . GLY 4 4 34528 1 . GLU 5 5 34528 1 . ASN 6 6 34528 1 . LEU 7 7 34528 1 . LYS 8 8 34528 1 . HIS 9 9 34528 1 . ILE 10 10 34528 1 . ILE 11 11 34528 1 . THR 12 12 34528 1 . LEU 13 13 34528 1 . GLY 14 14 34528 1 . GLN 15 15 34528 1 . VAL 16 16 34528 1 . ILE 17 17 34528 1 . HIS 18 18 34528 1 . LYS 19 19 34528 1 . ARG 20 20 34528 1 . CYS 21 21 34528 1 . GLU 22 22 34528 1 . GLU 23 23 34528 1 . MET 24 24 34528 1 . LYS 25 25 34528 1 . TYR 26 26 34528 1 . CYS 27 27 34528 1 . LYS 28 28 34528 1 . LYS 29 29 34528 1 . GLN 30 30 34528 1 . CYS 31 31 34528 1 . ARG 32 32 34528 1 . ARG 33 33 34528 1 . LEU 34 34 34528 1 . GLY 35 35 34528 1 . HIS 36 36 34528 1 . ARG 37 37 34528 1 . VAL 38 38 34528 1 . LEU 39 39 34528 1 . GLY 40 40 34528 1 . LEU 41 41 34528 1 . ILE 42 42 34528 1 . LYS 43 43 34528 1 . PRO 44 44 34528 1 . LEU 45 45 34528 1 . GLU 46 46 34528 1 . MET 47 47 34528 1 . LEU 48 48 34528 1 . GLN 49 49 34528 1 . ASP 50 50 34528 1 . GLN 51 51 34528 1 . GLY 52 52 34528 1 . LYS 53 53 34528 1 . ARG 54 54 34528 1 . SER 55 55 34528 1 . VAL 56 56 34528 1 . PRO 57 57 34528 1 . SER 58 58 34528 1 . GLU 59 59 34528 1 . LYS 60 60 34528 1 . LEU 61 61 34528 1 . THR 62 62 34528 1 . THR 63 63 34528 1 . ALA 64 64 34528 1 . MET 65 65 34528 1 . ASN 66 66 34528 1 . ARG 67 67 34528 1 . PHE 68 68 34528 1 . LYS 69 69 34528 1 . ALA 70 70 34528 1 . ALA 71 71 34528 1 . LEU 72 72 34528 1 . GLU 73 73 34528 1 . GLU 74 74 34528 1 . ALA 75 75 34528 1 . ASN 76 76 34528 1 . GLY 77 77 34528 1 . GLU 78 78 34528 1 . ILE 79 79 34528 1 . GLU 80 80 34528 1 . LYS 81 81 34528 1 . PHE 82 82 34528 1 . SER 83 83 34528 1 . ASN 84 84 34528 1 . ARG 85 85 34528 1 . SER 86 86 34528 1 . ASN 87 87 34528 1 . ILE 88 88 34528 1 . CYS 89 89 34528 1 . ARG 90 90 34528 1 . PHE 91 91 34528 1 . LEU 92 92 34528 1 . THR 93 93 34528 1 . ALA 94 94 34528 1 . SER 95 95 34528 1 . GLN 96 96 34528 1 . ASP 97 97 34528 1 . LYS 98 98 34528 1 . ILE 99 99 34528 1 . LEU 100 100 34528 1 . PHE 101 101 34528 1 . LYS 102 102 34528 1 . ASP 103 103 34528 1 . VAL 104 104 34528 1 . ASN 105 105 34528 1 . ARG 106 106 34528 1 . LYS 107 107 34528 1 . LEU 108 108 34528 1 . SER 109 109 34528 1 . ASP 110 110 34528 1 . VAL 111 111 34528 1 . TRP 112 112 34528 1 . LYS 113 113 34528 1 . GLU 114 114 34528 1 . LEU 115 115 34528 1 . SER 116 116 34528 1 . LEU 117 117 34528 1 . LEU 118 118 34528 1 . LEU 119 119 34528 1 . GLN 120 120 34528 1 . VAL 121 121 34528 1 . GLU 122 122 34528 1 . GLN 123 123 34528 1 . ARG 124 124 34528 1 . MET 125 125 34528 1 . PRO 126 126 34528 1 . VAL 127 127 34528 1 . SER 128 128 34528 1 . PRO 129 129 34528 1 . ILE 130 130 34528 1 . SER 131 131 34528 1 . GLN 132 132 34528 1 . GLY 133 133 34528 1 . ALA 134 134 34528 1 . SER 135 135 34528 1 . TRP 136 136 34528 1 . ALA 137 137 34528 1 . GLN 138 138 34528 1 . GLU 139 139 34528 1 . ASP 140 140 34528 1 . GLN 141 141 34528 1 . GLN 142 142 34528 1 . ASP 143 143 34528 1 . ALA 144 144 34528 1 . ASP 145 145 34528 1 . GLU 146 146 34528 1 . ASP 147 147 34528 1 . ARG 148 148 34528 1 . ARG 149 149 34528 1 . ALA 150 150 34528 1 . PHE 151 151 34528 1 . GLN 152 152 34528 1 . MET 153 153 34528 1 . LEU 154 154 34528 1 . ARG 155 155 34528 1 . ARG 156 156 34528 1 . ASP 157 157 34528 1 stop_ save_ save_entity_QOK _Entity.Sf_category entity _Entity.Sf_framecode entity_QOK _Entity.Entry_ID 34528 _Entity.ID 2 _Entity.BMRB_code QOK _Entity.Name entity_QOK _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 QOK _Entity.Nonpolymer_comp_label $chem_comp_QOK _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 268.269 _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 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione BMRB 34528 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione BMRB 34528 2 QOK 'Three letter code' 34528 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 QOK $chem_comp_QOK 34528 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34528 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . MLKL . 34528 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 34528 _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 . . . . . . . . . . 34528 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_QOK _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_QOK _Chem_comp.Entry_ID 34528 _Chem_comp.ID QOK _Chem_comp.Provenance PDB _Chem_comp.Name 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code QOK _Chem_comp.PDB_code QOK _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-14 _Chem_comp.Modified_date 2020-07-14 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code QOK _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 19 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H16 N4 O4' _Chem_comp.Formula_weight 268.269 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6ZPR _Chem_comp.Processing_site PDBE _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 BSIZPWZVMIVPIN-UHFFFAOYSA-N InChIKey InChI 1.03 34528 QOK CN1c2c(n(cn2)COCCOC)C(=O)N(C1=O)C SMILES 'OpenEye OEToolkits' 2.0.7 34528 QOK CN1c2c(n(cn2)COCCOC)C(=O)N(C1=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34528 QOK COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12 SMILES CACTVS 3.385 34528 QOK COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12 SMILES_CANONICAL CACTVS 3.385 34528 QOK InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3 InChI InChI 1.03 34528 QOK 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 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34528 QOK 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 N3 N3 N3 N1 . N . . N 0 . . . 1 yes no . . . . -24.095 . -1.380 . -40.358 . 0.450 0.100 -0.185 1 . 34528 QOK C4 C4 C4 C1 . C . . N 0 . . . 1 no no . . . . -25.664 . 0.383 . -39.326 . -1.745 -1.228 0.049 2 . 34528 QOK C7 C7 C7 C2 . C . . N 0 . . . 1 yes no . . . . -24.374 . -2.633 . -40.809 . 0.652 1.429 -0.272 3 . 34528 QOK C8 C8 C8 C3 . C . . N 0 . . . 1 no no . . . . -22.786 . -0.721 . -40.359 . 1.481 -0.941 -0.199 4 . 34528 QOK C17 C17 C17 C4 . C . . N 0 . . . 1 no no . . . . -20.807 . 0.302 . -43.026 . 5.173 -0.511 -0.494 5 . 34528 QOK C1 C1 C1 C5 . C . . N 0 . . . 1 yes no . . . . -25.291 . -0.846 . -39.899 . -0.913 -0.095 -0.074 6 . 34528 QOK N9 N9 N9 N2 . N . . N 0 . . . 1 no no . . . . -26.951 . 0.584 . -38.974 . -3.080 -1.058 0.140 7 . 34528 QOK C14 C14 C14 C6 . C . . N 0 . . . 1 no no . . . . -27.345 . 1.862 . -38.377 . -3.950 -2.230 0.268 8 . 34528 QOK O10 O10 O10 O1 . O . . N 0 . . . 1 no no . . . . -24.834 . 1.257 . -39.148 . -1.263 -2.346 0.073 9 . 34528 QOK O13 O13 O13 O2 . O . . N 0 . . . 1 no no . . . . -22.679 . 0.123 . -41.508 . 2.768 -0.334 -0.329 10 . 34528 QOK C16 C16 C16 C7 . C . . N 0 . . . 1 no no . . . . -22.049 . -0.499 . -42.629 . 3.850 -1.267 -0.353 11 . 34528 QOK O18 O18 O18 O3 . O . . N 0 . . . 1 no no . . . . -20.628 . 0.232 . -44.442 . 5.390 0.290 0.669 12 . 34528 QOK C19 C19 C19 C8 . C . . N 0 . . . 1 no no . . . . -20.178 . 1.454 . -45.032 . 6.605 1.042 0.639 13 . 34528 QOK N6 N6 N6 N3 . N . . N 0 . . . 1 yes no . . . . -25.657 . -2.883 . -40.641 . -0.497 2.055 -0.221 14 . 34528 QOK C2 C2 C2 C9 . C . . N 0 . . . 1 yes no . . . . -26.258 . -1.827 . -40.090 . -1.489 1.169 -0.100 15 . 34528 QOK N5 N5 N5 N4 . N . . N 0 . . . 1 no no . . . . -27.564 . -1.562 . -39.709 . -2.867 1.277 -0.003 16 . 34528 QOK C11 C11 C11 C10 . C . . N 0 . . . 1 no no . . . . -27.878 . -0.372 . -39.163 . -3.625 0.170 0.113 17 . 34528 QOK O15 O15 O15 O4 . O . . N 0 . . . 1 no no . . . . -29.028 . -0.155 . -38.834 . -4.833 0.285 0.197 18 . 34528 QOK C12 C12 C12 C11 . C . . N 0 . . . 1 no no . . . . -28.603 . -2.577 . -39.899 . -3.501 2.598 -0.028 19 . 34528 QOK H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -23.656 . -3.316 . -41.238 . 1.615 1.907 -0.368 20 . 34528 QOK H27 H27 H27 H2 . H . . N 0 . . . 1 no no . . . . -21.992 . -1.482 . -40.388 . 1.438 -1.507 0.731 21 . 34528 QOK H28 H28 H28 H3 . H . . N 0 . . . 1 no no . . . . -22.680 . -0.115 . -39.447 . 1.308 -1.611 -1.041 22 . 34528 QOK H37 H37 H37 H4 . H . . N 0 . . . 1 no no . . . . -19.923 . -0.118 . -42.523 . 5.990 -1.224 -0.602 23 . 34528 QOK H38 H38 H38 H5 . H . . N 0 . . . 1 no no . . . . -20.936 . 1.352 . -42.724 . 5.132 0.131 -1.374 24 . 34528 QOK H33 H33 H33 H6 . H . . N 0 . . . 1 no no . . . . -28.422 . 1.847 . -38.156 . -4.089 -2.466 1.323 25 . 34528 QOK H32 H32 H32 H7 . H . . N 0 . . . 1 no no . . . . -26.782 . 2.021 . -37.446 . -4.917 -2.017 -0.187 26 . 34528 QOK H34 H34 H34 H8 . H . . N 0 . . . 1 no no . . . . -27.126 . 2.678 . -39.081 . -3.490 -3.081 -0.236 27 . 34528 QOK H35 H35 H35 H9 . H . . N 0 . . . 1 no no . . . . -22.752 . -0.529 . -43.475 . 3.727 -1.944 -1.198 28 . 34528 QOK H36 H36 H36 H10 . H . . N 0 . . . 1 no no . . . . -21.754 . -1.524 . -42.361 . 3.857 -1.840 0.574 29 . 34528 QOK H40 H40 H40 H11 . H . . N 0 . . . 1 no no . . . . -20.065 . 1.318 . -46.118 . 7.451 0.360 0.555 30 . 34528 QOK H39 H39 H39 H12 . H . . N 0 . . . 1 no no . . . . -20.914 . 2.248 . -44.836 . 6.594 1.715 -0.218 31 . 34528 QOK H41 H41 H41 H13 . H . . N 0 . . . 1 no no . . . . -19.209 . 1.737 . -44.596 . 6.696 1.622 1.557 32 . 34528 QOK H30 H30 H30 H14 . H . . N 0 . . . 1 no no . . . . -29.567 . -2.187 . -39.540 . -3.734 2.870 -1.058 33 . 34528 QOK H29 H29 H29 H15 . H . . N 0 . . . 1 no no . . . . -28.683 . -2.824 . -40.968 . -4.419 2.571 0.557 34 . 34528 QOK H31 H31 H31 H16 . H . . N 0 . . . 1 no no . . . . -28.339 . -3.482 . -39.332 . -2.820 3.335 0.397 35 . 34528 QOK 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 C19 O18 no N 1 . 34528 QOK 2 . SING O18 C17 no N 2 . 34528 QOK 3 . SING C17 C16 no N 3 . 34528 QOK 4 . SING C16 O13 no N 4 . 34528 QOK 5 . SING O13 C8 no N 5 . 34528 QOK 6 . DOUB C7 N6 yes N 6 . 34528 QOK 7 . SING C7 N3 yes N 7 . 34528 QOK 8 . SING N6 C2 yes N 8 . 34528 QOK 9 . SING C8 N3 no N 9 . 34528 QOK 10 . SING N3 C1 yes N 10 . 34528 QOK 11 . DOUB C2 C1 yes N 11 . 34528 QOK 12 . SING C2 N5 no N 12 . 34528 QOK 13 . SING C12 N5 no N 13 . 34528 QOK 14 . SING C1 C4 no N 14 . 34528 QOK 15 . SING N5 C11 no N 15 . 34528 QOK 16 . DOUB C4 O10 no N 16 . 34528 QOK 17 . SING C4 N9 no N 17 . 34528 QOK 18 . SING C11 N9 no N 18 . 34528 QOK 19 . DOUB C11 O15 no N 19 . 34528 QOK 20 . SING N9 C14 no N 20 . 34528 QOK 21 . SING C7 H1 no N 21 . 34528 QOK 22 . SING C8 H27 no N 22 . 34528 QOK 23 . SING C8 H28 no N 23 . 34528 QOK 24 . SING C17 H37 no N 24 . 34528 QOK 25 . SING C17 H38 no N 25 . 34528 QOK 26 . SING C14 H33 no N 26 . 34528 QOK 27 . SING C14 H32 no N 27 . 34528 QOK 28 . SING C14 H34 no N 28 . 34528 QOK 29 . SING C16 H35 no N 29 . 34528 QOK 30 . SING C16 H36 no N 30 . 34528 QOK 31 . SING C19 H40 no N 31 . 34528 QOK 32 . SING C19 H39 no N 32 . 34528 QOK 33 . SING C19 H41 no N 33 . 34528 QOK 34 . SING C12 H30 no N 34 . 34528 QOK 35 . SING C12 H29 no N 35 . 34528 QOK 36 . SING C12 H31 no N 36 . 34528 QOK stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34528 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '340 uM [U-13C; U-15N] MLKL, 1200 uM Compound, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MLKL '[U-13C; U-15N]' . . 1 $entity_1 . . 340 . . uM . . . . 34528 1 2 Compound 'natural abundance' . . 2 $entity_QOK . . 1200 . . uM . . . . 34528 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34528 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34528 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34528 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '385 uM [U-13C; U-15N] MLKL, 840 uM Compound, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MLKL '[U-13C; U-15N]' . . 1 $entity_1 . . 385 . . uM . . . . 34528 2 2 Compound 'natural abundance' . . 2 $entity_QOK . . 840 . . uM . . . . 34528 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34528 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34528 2 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 34528 _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' 170 . mM 34528 1 pH 7.5 . pH 34528 1 pressure 1 . atm 34528 1 temperature 298 . K 34528 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34528 _Sample_condition_list.ID 2 _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' 170 . mM 34528 2 pH 7.1 . pH 34528 2 pressure 1 . atm 34528 2 temperature 298 . K 34528 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34528 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34528 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34528 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34528 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34528 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34528 2 'peak picking' . 34528 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34528 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34528 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34528 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34528 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34528 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34528 4 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 34528 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34528 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34528 _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 'AVANCE III' . 800 . . . 34528 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 34528 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 34528 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _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 . . . . . . . . . . . . . . . . . 34528 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34528 1 3 '3D HNccH TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34528 1 4 '3D HNCC TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34528 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 12 '3D filt. 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 13 '3D filt. 1H-13C NOESY aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34528 1 14 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34528 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 34528 _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 0.251449530 . . . . . 34528 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34528 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34528 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 34528 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 34528 1 2 '3D HNCACB' . . . 34528 1 3 '3D HNccH TOCSY' . . . 34528 1 4 '3D HNCC TOCSY' . . . 34528 1 5 '3D 1H-15N NOESY' . . . 34528 1 6 '2D 1H-13C HSQC aliphatic' . . . 34528 1 7 '2D 1H-13C HSQC aromatic' . . . 34528 1 8 '3D HCCH-TOCSY' . . . 34528 1 9 '3D HCCH-TOCSY' . . . 34528 1 10 '3D 1H-13C NOESY aliphatic' . . . 34528 1 11 '3D 1H-13C NOESY aromatic' . . . 34528 1 12 '3D filt. 1H-13C NOESY aliphatic' . . . 34528 1 13 '3D filt. 1H-13C NOESY aromatic' . . . 34528 1 14 '3D CBCA(CO)NH' . . . 34528 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 GLY HA2 H 1 3.861 0.000 . . . . . . A -2 GLY HA2 . 34528 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.906 0.000 . . . . . . A -2 GLY HA3 . 34528 1 3 . 1 . 1 1 1 GLY CA C 13 43.258 0.001 . . . . . . A -2 GLY CA . 34528 1 4 . 1 . 1 2 2 SER HA H 1 4.866 0.000 . . . . . . A -1 SER HA . 34528 1 5 . 1 . 1 2 2 SER HB2 H 1 3.961 0.000 . . . . . . A -1 SER HB2 . 34528 1 6 . 1 . 1 2 2 SER HB3 H 1 4.086 0.000 . . . . . . A -1 SER HB3 . 34528 1 7 . 1 . 1 2 2 SER CA C 13 56.792 0.000 . . . . . . A -1 SER CA . 34528 1 8 . 1 . 1 2 2 SER CB C 13 63.007 0.001 . . . . . . A -1 SER CB . 34528 1 9 . 1 . 1 3 3 PRO HA H 1 4.452 0.000 . . . . . . A 0 PRO HA . 34528 1 10 . 1 . 1 3 3 PRO HB2 H 1 1.995 0.000 . . . . . . A 0 PRO HB2 . 34528 1 11 . 1 . 1 3 3 PRO HB3 H 1 2.374 0.000 . . . . . . A 0 PRO HB3 . 34528 1 12 . 1 . 1 3 3 PRO HG2 H 1 2.081 0.000 . . . . . . A 0 PRO HG2 . 34528 1 13 . 1 . 1 3 3 PRO HG3 H 1 2.181 0.000 . . . . . . A 0 PRO HG3 . 34528 1 14 . 1 . 1 3 3 PRO HD2 H 1 3.865 0.000 . . . . . . A 0 PRO HD2 . 34528 1 15 . 1 . 1 3 3 PRO HD3 H 1 3.949 0.000 . . . . . . A 0 PRO HD3 . 34528 1 16 . 1 . 1 3 3 PRO CA C 13 65.181 0.000 . . . . . . A 0 PRO CA . 34528 1 17 . 1 . 1 3 3 PRO CB C 13 31.911 0.004 . . . . . . A 0 PRO CB . 34528 1 18 . 1 . 1 3 3 PRO CG C 13 27.946 0.004 . . . . . . A 0 PRO CG . 34528 1 19 . 1 . 1 3 3 PRO CD C 13 50.645 0.010 . . . . . . A 0 PRO CD . 34528 1 20 . 1 . 1 4 4 GLY HA2 H 1 3.907 0.000 . . . . . . A 1 GLY HA2 . 34528 1 21 . 1 . 1 4 4 GLY HA3 H 1 4.001 0.000 . . . . . . A 1 GLY HA3 . 34528 1 22 . 1 . 1 4 4 GLY CA C 13 46.318 0.002 . . . . . . A 1 GLY CA . 34528 1 23 . 1 . 1 5 5 GLU H H 1 7.934 0.000 . . . . . . A 2 GLU H . 34528 1 24 . 1 . 1 5 5 GLU HA H 1 4.093 0.000 . . . . . . A 2 GLU HA . 34528 1 25 . 1 . 1 5 5 GLU HB2 H 1 2.060 0.000 . . . . . . A 2 GLU HB2 . 34528 1 26 . 1 . 1 5 5 GLU HB3 H 1 2.060 0.000 . . . . . . A 2 GLU HB3 . 34528 1 27 . 1 . 1 5 5 GLU HG2 H 1 2.232 0.000 . . . . . . A 2 GLU HG2 . 34528 1 28 . 1 . 1 5 5 GLU HG3 H 1 2.232 0.000 . . . . . . A 2 GLU HG3 . 34528 1 29 . 1 . 1 5 5 GLU CA C 13 58.418 0.000 . . . . . . A 2 GLU CA . 34528 1 30 . 1 . 1 5 5 GLU CB C 13 29.652 0.000 . . . . . . A 2 GLU CB . 34528 1 31 . 1 . 1 5 5 GLU CG C 13 36.655 0.000 . . . . . . A 2 GLU CG . 34528 1 32 . 1 . 1 5 5 GLU N N 15 122.146 0.000 . . . . . . A 2 GLU N . 34528 1 33 . 1 . 1 6 6 ASN HA H 1 4.572 0.000 . . . . . . A 3 ASN HA . 34528 1 34 . 1 . 1 6 6 ASN HB2 H 1 2.837 0.000 . . . . . . A 3 ASN HB2 . 34528 1 35 . 1 . 1 6 6 ASN HB3 H 1 2.957 0.000 . . . . . . A 3 ASN HB3 . 34528 1 36 . 1 . 1 6 6 ASN HD21 H 1 6.915 0.000 . . . . . . A 3 ASN HD21 . 34528 1 37 . 1 . 1 6 6 ASN HD22 H 1 7.705 0.000 . . . . . . A 3 ASN HD22 . 34528 1 38 . 1 . 1 6 6 ASN CA C 13 55.584 0.000 . . . . . . A 3 ASN CA . 34528 1 39 . 1 . 1 6 6 ASN CB C 13 37.935 0.002 . . . . . . A 3 ASN CB . 34528 1 40 . 1 . 1 6 6 ASN ND2 N 15 111.765 0.005 . . . . . . A 3 ASN ND2 . 34528 1 41 . 1 . 1 7 7 LEU H H 1 8.178 0.000 . . . . . . A 4 LEU H . 34528 1 42 . 1 . 1 7 7 LEU HA H 1 4.088 0.000 . . . . . . A 4 LEU HA . 34528 1 43 . 1 . 1 7 7 LEU HB2 H 1 1.745 0.000 . . . . . . A 4 LEU HB2 . 34528 1 44 . 1 . 1 7 7 LEU HB3 H 1 1.781 0.000 . . . . . . A 4 LEU HB3 . 34528 1 45 . 1 . 1 7 7 LEU HG H 1 1.737 0.000 . . . . . . A 4 LEU HG . 34528 1 46 . 1 . 1 7 7 LEU HD11 H 1 0.963 0.000 . . . . . . A 4 LEU HD11 . 34528 1 47 . 1 . 1 7 7 LEU HD12 H 1 0.963 0.000 . . . . . . A 4 LEU HD12 . 34528 1 48 . 1 . 1 7 7 LEU HD13 H 1 0.963 0.000 . . . . . . A 4 LEU HD13 . 34528 1 49 . 1 . 1 7 7 LEU HD21 H 1 1.023 0.000 . . . . . . A 4 LEU HD21 . 34528 1 50 . 1 . 1 7 7 LEU HD22 H 1 1.023 0.000 . . . . . . A 4 LEU HD22 . 34528 1 51 . 1 . 1 7 7 LEU HD23 H 1 1.023 0.000 . . . . . . A 4 LEU HD23 . 34528 1 52 . 1 . 1 7 7 LEU CA C 13 58.244 0.000 . . . . . . A 4 LEU CA . 34528 1 53 . 1 . 1 7 7 LEU CB C 13 41.807 0.003 . . . . . . A 4 LEU CB . 34528 1 54 . 1 . 1 7 7 LEU CG C 13 27.266 0.000 . . . . . . A 4 LEU CG . 34528 1 55 . 1 . 1 7 7 LEU CD1 C 13 25.480 0.000 . . . . . . A 4 LEU CD1 . 34528 1 56 . 1 . 1 7 7 LEU CD2 C 13 24.927 0.000 . . . . . . A 4 LEU CD2 . 34528 1 57 . 1 . 1 7 7 LEU N N 15 120.580 0.000 . . . . . . A 4 LEU N . 34528 1 58 . 1 . 1 8 8 LYS H H 1 7.766 0.000 . . . . . . A 5 LYS H . 34528 1 59 . 1 . 1 8 8 LYS HA H 1 3.977 0.000 . . . . . . A 5 LYS HA . 34528 1 60 . 1 . 1 8 8 LYS HB2 H 1 1.890 0.000 . . . . . . A 5 LYS HB2 . 34528 1 61 . 1 . 1 8 8 LYS HB3 H 1 1.890 0.000 . . . . . . A 5 LYS HB3 . 34528 1 62 . 1 . 1 8 8 LYS HG2 H 1 1.415 0.000 . . . . . . A 5 LYS HG2 . 34528 1 63 . 1 . 1 8 8 LYS HG3 H 1 1.503 0.000 . . . . . . A 5 LYS HG3 . 34528 1 64 . 1 . 1 8 8 LYS HD2 H 1 1.665 0.000 . . . . . . A 5 LYS HD2 . 34528 1 65 . 1 . 1 8 8 LYS HD3 H 1 1.665 0.000 . . . . . . A 5 LYS HD3 . 34528 1 66 . 1 . 1 8 8 LYS HE2 H 1 2.939 0.000 . . . . . . A 5 LYS HE2 . 34528 1 67 . 1 . 1 8 8 LYS HE3 H 1 2.939 0.000 . . . . . . A 5 LYS HE3 . 34528 1 68 . 1 . 1 8 8 LYS CA C 13 59.692 0.000 . . . . . . A 5 LYS CA . 34528 1 69 . 1 . 1 8 8 LYS CB C 13 31.986 0.000 . . . . . . A 5 LYS CB . 34528 1 70 . 1 . 1 8 8 LYS CG C 13 24.927 0.005 . . . . . . A 5 LYS CG . 34528 1 71 . 1 . 1 8 8 LYS CD C 13 29.141 0.000 . . . . . . A 5 LYS CD . 34528 1 72 . 1 . 1 8 8 LYS CE C 13 41.850 0.000 . . . . . . A 5 LYS CE . 34528 1 73 . 1 . 1 8 8 LYS N N 15 118.187 0.000 . . . . . . A 5 LYS N . 34528 1 74 . 1 . 1 9 9 HIS H H 1 8.103 0.000 . . . . . . A 6 HIS H . 34528 1 75 . 1 . 1 9 9 HIS HA H 1 4.429 0.000 . . . . . . A 6 HIS HA . 34528 1 76 . 1 . 1 9 9 HIS HB2 H 1 3.245 0.000 . . . . . . A 6 HIS HB2 . 34528 1 77 . 1 . 1 9 9 HIS HB3 H 1 3.283 0.000 . . . . . . A 6 HIS HB3 . 34528 1 78 . 1 . 1 9 9 HIS HD2 H 1 6.945 0.000 . . . . . . A 6 HIS HD2 . 34528 1 79 . 1 . 1 9 9 HIS HE1 H 1 7.832 0.000 . . . . . . A 6 HIS HE1 . 34528 1 80 . 1 . 1 9 9 HIS CA C 13 58.992 0.000 . . . . . . A 6 HIS CA . 34528 1 81 . 1 . 1 9 9 HIS CB C 13 30.764 0.001 . . . . . . A 6 HIS CB . 34528 1 82 . 1 . 1 9 9 HIS CD2 C 13 118.670 0.000 . . . . . . A 6 HIS CD2 . 34528 1 83 . 1 . 1 9 9 HIS CE1 C 13 138.672 0.000 . . . . . . A 6 HIS CE1 . 34528 1 84 . 1 . 1 9 9 HIS N N 15 118.908 0.000 . . . . . . A 6 HIS N . 34528 1 85 . 1 . 1 10 10 ILE H H 1 7.994 0.000 . . . . . . A 7 ILE H . 34528 1 86 . 1 . 1 10 10 ILE HA H 1 3.414 0.000 . . . . . . A 7 ILE HA . 34528 1 87 . 1 . 1 10 10 ILE HB H 1 2.112 0.000 . . . . . . A 7 ILE HB . 34528 1 88 . 1 . 1 10 10 ILE HG12 H 1 0.741 0.000 . . . . . . A 7 ILE HG12 . 34528 1 89 . 1 . 1 10 10 ILE HG13 H 1 2.021 0.000 . . . . . . A 7 ILE HG13 . 34528 1 90 . 1 . 1 10 10 ILE HG21 H 1 0.890 0.000 . . . . . . A 7 ILE HG21 . 34528 1 91 . 1 . 1 10 10 ILE HG22 H 1 0.890 0.000 . . . . . . A 7 ILE HG22 . 34528 1 92 . 1 . 1 10 10 ILE HG23 H 1 0.890 0.000 . . . . . . A 7 ILE HG23 . 34528 1 93 . 1 . 1 10 10 ILE HD11 H 1 1.068 0.000 . . . . . . A 7 ILE HD11 . 34528 1 94 . 1 . 1 10 10 ILE HD12 H 1 1.068 0.000 . . . . . . A 7 ILE HD12 . 34528 1 95 . 1 . 1 10 10 ILE HD13 H 1 1.068 0.000 . . . . . . A 7 ILE HD13 . 34528 1 96 . 1 . 1 10 10 ILE CA C 13 66.163 0.000 . . . . . . A 7 ILE CA . 34528 1 97 . 1 . 1 10 10 ILE CB C 13 38.395 0.000 . . . . . . A 7 ILE CB . 34528 1 98 . 1 . 1 10 10 ILE CG1 C 13 30.830 0.008 . . . . . . A 7 ILE CG1 . 34528 1 99 . 1 . 1 10 10 ILE CG2 C 13 18.346 0.000 . . . . . . A 7 ILE CG2 . 34528 1 100 . 1 . 1 10 10 ILE CD1 C 13 14.632 0.000 . . . . . . A 7 ILE CD1 . 34528 1 101 . 1 . 1 10 10 ILE N N 15 120.319 0.000 . . . . . . A 7 ILE N . 34528 1 102 . 1 . 1 11 11 ILE H H 1 8.143 0.000 . . . . . . A 8 ILE H . 34528 1 103 . 1 . 1 11 11 ILE HA H 1 3.588 0.000 . . . . . . A 8 ILE HA . 34528 1 104 . 1 . 1 11 11 ILE HB H 1 1.849 0.000 . . . . . . A 8 ILE HB . 34528 1 105 . 1 . 1 11 11 ILE HG12 H 1 0.953 0.000 . . . . . . A 8 ILE HG12 . 34528 1 106 . 1 . 1 11 11 ILE HG13 H 1 1.796 0.000 . . . . . . A 8 ILE HG13 . 34528 1 107 . 1 . 1 11 11 ILE HG21 H 1 0.908 0.000 . . . . . . A 8 ILE HG21 . 34528 1 108 . 1 . 1 11 11 ILE HG22 H 1 0.908 0.000 . . . . . . A 8 ILE HG22 . 34528 1 109 . 1 . 1 11 11 ILE HG23 H 1 0.908 0.000 . . . . . . A 8 ILE HG23 . 34528 1 110 . 1 . 1 11 11 ILE HD11 H 1 0.765 0.000 . . . . . . A 8 ILE HD11 . 34528 1 111 . 1 . 1 11 11 ILE HD12 H 1 0.765 0.000 . . . . . . A 8 ILE HD12 . 34528 1 112 . 1 . 1 11 11 ILE HD13 H 1 0.765 0.000 . . . . . . A 8 ILE HD13 . 34528 1 113 . 1 . 1 11 11 ILE CA C 13 65.892 0.000 . . . . . . A 8 ILE CA . 34528 1 114 . 1 . 1 11 11 ILE CB C 13 38.612 0.000 . . . . . . A 8 ILE CB . 34528 1 115 . 1 . 1 11 11 ILE CG1 C 13 30.179 0.006 . . . . . . A 8 ILE CG1 . 34528 1 116 . 1 . 1 11 11 ILE CG2 C 13 17.469 0.000 . . . . . . A 8 ILE CG2 . 34528 1 117 . 1 . 1 11 11 ILE CD1 C 13 14.370 0.000 . . . . . . A 8 ILE CD1 . 34528 1 118 . 1 . 1 11 11 ILE N N 15 119.859 0.000 . . . . . . A 8 ILE N . 34528 1 119 . 1 . 1 12 12 THR H H 1 8.291 0.000 . . . . . . A 9 THR H . 34528 1 120 . 1 . 1 12 12 THR HA H 1 3.892 0.000 . . . . . . A 9 THR HA . 34528 1 121 . 1 . 1 12 12 THR HB H 1 4.224 0.000 . . . . . . A 9 THR HB . 34528 1 122 . 1 . 1 12 12 THR HG21 H 1 1.242 0.000 . . . . . . A 9 THR HG21 . 34528 1 123 . 1 . 1 12 12 THR HG22 H 1 1.242 0.000 . . . . . . A 9 THR HG22 . 34528 1 124 . 1 . 1 12 12 THR HG23 H 1 1.242 0.000 . . . . . . A 9 THR HG23 . 34528 1 125 . 1 . 1 12 12 THR CA C 13 66.760 0.000 . . . . . . A 9 THR CA . 34528 1 126 . 1 . 1 12 12 THR CB C 13 68.867 0.000 . . . . . . A 9 THR CB . 34528 1 127 . 1 . 1 12 12 THR CG2 C 13 21.627 0.000 . . . . . . A 9 THR CG2 . 34528 1 128 . 1 . 1 12 12 THR N N 15 115.466 0.000 . . . . . . A 9 THR N . 34528 1 129 . 1 . 1 13 13 LEU H H 1 8.117 0.000 . . . . . . A 10 LEU H . 34528 1 130 . 1 . 1 13 13 LEU HA H 1 4.040 0.000 . . . . . . A 10 LEU HA . 34528 1 131 . 1 . 1 13 13 LEU HB2 H 1 1.602 0.000 . . . . . . A 10 LEU HB2 . 34528 1 132 . 1 . 1 13 13 LEU HB3 H 1 1.681 0.000 . . . . . . A 10 LEU HB3 . 34528 1 133 . 1 . 1 13 13 LEU HG H 1 1.457 0.000 . . . . . . A 10 LEU HG . 34528 1 134 . 1 . 1 13 13 LEU HD11 H 1 0.802 0.000 . . . . . . A 10 LEU HD11 . 34528 1 135 . 1 . 1 13 13 LEU HD12 H 1 0.802 0.000 . . . . . . A 10 LEU HD12 . 34528 1 136 . 1 . 1 13 13 LEU HD13 H 1 0.802 0.000 . . . . . . A 10 LEU HD13 . 34528 1 137 . 1 . 1 13 13 LEU HD21 H 1 0.843 0.000 . . . . . . A 10 LEU HD21 . 34528 1 138 . 1 . 1 13 13 LEU HD22 H 1 0.843 0.000 . . . . . . A 10 LEU HD22 . 34528 1 139 . 1 . 1 13 13 LEU HD23 H 1 0.843 0.000 . . . . . . A 10 LEU HD23 . 34528 1 140 . 1 . 1 13 13 LEU CA C 13 57.841 0.000 . . . . . . A 10 LEU CA . 34528 1 141 . 1 . 1 13 13 LEU CB C 13 42.013 0.005 . . . . . . A 10 LEU CB . 34528 1 142 . 1 . 1 13 13 LEU CG C 13 27.353 0.000 . . . . . . A 10 LEU CG . 34528 1 143 . 1 . 1 13 13 LEU CD1 C 13 26.401 0.000 . . . . . . A 10 LEU CD1 . 34528 1 144 . 1 . 1 13 13 LEU CD2 C 13 23.591 0.000 . . . . . . A 10 LEU CD2 . 34528 1 145 . 1 . 1 13 13 LEU N N 15 122.364 0.000 . . . . . . A 10 LEU N . 34528 1 146 . 1 . 1 14 14 GLY H H 1 8.614 0.000 . . . . . . A 11 GLY H . 34528 1 147 . 1 . 1 14 14 GLY HA2 H 1 3.535 0.000 . . . . . . A 11 GLY HA2 . 34528 1 148 . 1 . 1 14 14 GLY HA3 H 1 3.633 0.000 . . . . . . A 11 GLY HA3 . 34528 1 149 . 1 . 1 14 14 GLY CA C 13 47.486 0.012 . . . . . . A 11 GLY CA . 34528 1 150 . 1 . 1 14 14 GLY N N 15 105.681 0.000 . . . . . . A 11 GLY N . 34528 1 151 . 1 . 1 15 15 GLN H H 1 8.051 0.000 . . . . . . A 12 GLN H . 34528 1 152 . 1 . 1 15 15 GLN HA H 1 4.011 0.000 . . . . . . A 12 GLN HA . 34528 1 153 . 1 . 1 15 15 GLN HB2 H 1 2.041 0.000 . . . . . . A 12 GLN HB2 . 34528 1 154 . 1 . 1 15 15 GLN HB3 H 1 2.432 0.000 . . . . . . A 12 GLN HB3 . 34528 1 155 . 1 . 1 15 15 GLN HG2 H 1 2.325 0.000 . . . . . . A 12 GLN HG2 . 34528 1 156 . 1 . 1 15 15 GLN HG3 H 1 2.665 0.000 . . . . . . A 12 GLN HG3 . 34528 1 157 . 1 . 1 15 15 GLN HE21 H 1 6.677 0.000 . . . . . . A 12 GLN HE21 . 34528 1 158 . 1 . 1 15 15 GLN HE22 H 1 7.261 0.000 . . . . . . A 12 GLN HE22 . 34528 1 159 . 1 . 1 15 15 GLN CA C 13 59.290 0.000 . . . . . . A 12 GLN CA . 34528 1 160 . 1 . 1 15 15 GLN CB C 13 27.615 0.038 . . . . . . A 12 GLN CB . 34528 1 161 . 1 . 1 15 15 GLN CG C 13 33.771 0.002 . . . . . . A 12 GLN CG . 34528 1 162 . 1 . 1 15 15 GLN N N 15 119.690 0.000 . . . . . . A 12 GLN N . 34528 1 163 . 1 . 1 15 15 GLN NE2 N 15 110.860 0.001 . . . . . . A 12 GLN NE2 . 34528 1 164 . 1 . 1 16 16 VAL H H 1 8.473 0.000 . . . . . . A 13 VAL H . 34528 1 165 . 1 . 1 16 16 VAL HA H 1 3.699 0.000 . . . . . . A 13 VAL HA . 34528 1 166 . 1 . 1 16 16 VAL HB H 1 2.366 0.000 . . . . . . A 13 VAL HB . 34528 1 167 . 1 . 1 16 16 VAL HG11 H 1 0.955 0.000 . . . . . . A 13 VAL HG11 . 34528 1 168 . 1 . 1 16 16 VAL HG12 H 1 0.955 0.000 . . . . . . A 13 VAL HG12 . 34528 1 169 . 1 . 1 16 16 VAL HG13 H 1 0.955 0.000 . . . . . . A 13 VAL HG13 . 34528 1 170 . 1 . 1 16 16 VAL HG21 H 1 1.087 0.000 . . . . . . A 13 VAL HG21 . 34528 1 171 . 1 . 1 16 16 VAL HG22 H 1 1.087 0.000 . . . . . . A 13 VAL HG22 . 34528 1 172 . 1 . 1 16 16 VAL HG23 H 1 1.087 0.000 . . . . . . A 13 VAL HG23 . 34528 1 173 . 1 . 1 16 16 VAL CA C 13 66.698 0.000 . . . . . . A 13 VAL CA . 34528 1 174 . 1 . 1 16 16 VAL CB C 13 31.745 0.000 . . . . . . A 13 VAL CB . 34528 1 175 . 1 . 1 16 16 VAL CG1 C 13 20.750 0.000 . . . . . . A 13 VAL CG1 . 34528 1 176 . 1 . 1 16 16 VAL CG2 C 13 23.144 0.000 . . . . . . A 13 VAL CG2 . 34528 1 177 . 1 . 1 16 16 VAL N N 15 123.083 0.000 . . . . . . A 13 VAL N . 34528 1 178 . 1 . 1 17 17 ILE H H 1 8.558 0.000 . . . . . . A 14 ILE H . 34528 1 179 . 1 . 1 17 17 ILE HA H 1 3.492 0.000 . . . . . . A 14 ILE HA . 34528 1 180 . 1 . 1 17 17 ILE HB H 1 2.008 0.000 . . . . . . A 14 ILE HB . 34528 1 181 . 1 . 1 17 17 ILE HG12 H 1 0.810 0.000 . . . . . . A 14 ILE HG12 . 34528 1 182 . 1 . 1 17 17 ILE HG13 H 1 1.795 0.000 . . . . . . A 14 ILE HG13 . 34528 1 183 . 1 . 1 17 17 ILE HG21 H 1 0.713 0.000 . . . . . . A 14 ILE HG21 . 34528 1 184 . 1 . 1 17 17 ILE HG22 H 1 0.713 0.000 . . . . . . A 14 ILE HG22 . 34528 1 185 . 1 . 1 17 17 ILE HG23 H 1 0.713 0.000 . . . . . . A 14 ILE HG23 . 34528 1 186 . 1 . 1 17 17 ILE HD11 H 1 0.858 0.000 . . . . . . A 14 ILE HD11 . 34528 1 187 . 1 . 1 17 17 ILE HD12 H 1 0.858 0.000 . . . . . . A 14 ILE HD12 . 34528 1 188 . 1 . 1 17 17 ILE HD13 H 1 0.858 0.000 . . . . . . A 14 ILE HD13 . 34528 1 189 . 1 . 1 17 17 ILE CA C 13 65.931 0.000 . . . . . . A 14 ILE CA . 34528 1 190 . 1 . 1 17 17 ILE CB C 13 38.201 0.000 . . . . . . A 14 ILE CB . 34528 1 191 . 1 . 1 17 17 ILE CG1 C 13 30.175 0.010 . . . . . . A 14 ILE CG1 . 34528 1 192 . 1 . 1 17 17 ILE CG2 C 13 16.980 0.000 . . . . . . A 14 ILE CG2 . 34528 1 193 . 1 . 1 17 17 ILE CD1 C 13 16.197 0.000 . . . . . . A 14 ILE CD1 . 34528 1 194 . 1 . 1 17 17 ILE N N 15 121.221 0.000 . . . . . . A 14 ILE N . 34528 1 195 . 1 . 1 18 18 HIS H H 1 8.263 0.000 . . . . . . A 15 HIS H . 34528 1 196 . 1 . 1 18 18 HIS HA H 1 3.935 0.000 . . . . . . A 15 HIS HA . 34528 1 197 . 1 . 1 18 18 HIS HB2 H 1 3.185 0.000 . . . . . . A 15 HIS HB2 . 34528 1 198 . 1 . 1 18 18 HIS HB3 H 1 3.185 0.000 . . . . . . A 15 HIS HB3 . 34528 1 199 . 1 . 1 18 18 HIS HD2 H 1 6.843 0.000 . . . . . . A 15 HIS HD2 . 34528 1 200 . 1 . 1 18 18 HIS HE1 H 1 7.663 0.000 . . . . . . A 15 HIS HE1 . 34528 1 201 . 1 . 1 18 18 HIS CA C 13 61.326 0.000 . . . . . . A 15 HIS CA . 34528 1 202 . 1 . 1 18 18 HIS CB C 13 29.784 0.000 . . . . . . A 15 HIS CB . 34528 1 203 . 1 . 1 18 18 HIS CD2 C 13 121.551 0.000 . . . . . . A 15 HIS CD2 . 34528 1 204 . 1 . 1 18 18 HIS CE1 C 13 137.863 0.000 . . . . . . A 15 HIS CE1 . 34528 1 205 . 1 . 1 18 18 HIS N N 15 119.243 0.000 . . . . . . A 15 HIS N . 34528 1 206 . 1 . 1 19 19 LYS H H 1 7.835 0.000 . . . . . . A 16 LYS H . 34528 1 207 . 1 . 1 19 19 LYS HA H 1 3.701 0.000 . . . . . . A 16 LYS HA . 34528 1 208 . 1 . 1 19 19 LYS HB2 H 1 1.951 0.000 . . . . . . A 16 LYS HB2 . 34528 1 209 . 1 . 1 19 19 LYS HB3 H 1 1.951 0.000 . . . . . . A 16 LYS HB3 . 34528 1 210 . 1 . 1 19 19 LYS HG2 H 1 1.388 0.000 . . . . . . A 16 LYS HG2 . 34528 1 211 . 1 . 1 19 19 LYS HG3 H 1 1.496 0.000 . . . . . . A 16 LYS HG3 . 34528 1 212 . 1 . 1 19 19 LYS HD2 H 1 1.668 0.000 . . . . . . A 16 LYS HD2 . 34528 1 213 . 1 . 1 19 19 LYS HD3 H 1 1.668 0.000 . . . . . . A 16 LYS HD3 . 34528 1 214 . 1 . 1 19 19 LYS HE2 H 1 2.941 0.000 . . . . . . A 16 LYS HE2 . 34528 1 215 . 1 . 1 19 19 LYS HE3 H 1 2.941 0.000 . . . . . . A 16 LYS HE3 . 34528 1 216 . 1 . 1 19 19 LYS CA C 13 59.475 0.000 . . . . . . A 16 LYS CA . 34528 1 217 . 1 . 1 19 19 LYS CB C 13 32.338 0.000 . . . . . . A 16 LYS CB . 34528 1 218 . 1 . 1 19 19 LYS CG C 13 24.811 0.007 . . . . . . A 16 LYS CG . 34528 1 219 . 1 . 1 19 19 LYS CD C 13 29.039 0.000 . . . . . . A 16 LYS CD . 34528 1 220 . 1 . 1 19 19 LYS CE C 13 41.880 0.000 . . . . . . A 16 LYS CE . 34528 1 221 . 1 . 1 19 19 LYS N N 15 118.815 0.000 . . . . . . A 16 LYS N . 34528 1 222 . 1 . 1 20 20 ARG H H 1 8.438 0.000 . . . . . . A 17 ARG H . 34528 1 223 . 1 . 1 20 20 ARG HA H 1 3.976 0.000 . . . . . . A 17 ARG HA . 34528 1 224 . 1 . 1 20 20 ARG HB2 H 1 1.933 0.000 . . . . . . A 17 ARG HB2 . 34528 1 225 . 1 . 1 20 20 ARG HB3 H 1 1.933 0.000 . . . . . . A 17 ARG HB3 . 34528 1 226 . 1 . 1 20 20 ARG HG2 H 1 1.713 0.000 . . . . . . A 17 ARG HG2 . 34528 1 227 . 1 . 1 20 20 ARG HG3 H 1 1.952 0.000 . . . . . . A 17 ARG HG3 . 34528 1 228 . 1 . 1 20 20 ARG HD2 H 1 3.081 0.000 . . . . . . A 17 ARG HD2 . 34528 1 229 . 1 . 1 20 20 ARG HD3 H 1 3.081 0.000 . . . . . . A 17 ARG HD3 . 34528 1 230 . 1 . 1 20 20 ARG CA C 13 59.227 0.000 . . . . . . A 17 ARG CA . 34528 1 231 . 1 . 1 20 20 ARG CB C 13 30.534 0.000 . . . . . . A 17 ARG CB . 34528 1 232 . 1 . 1 20 20 ARG CG C 13 27.754 0.011 . . . . . . A 17 ARG CG . 34528 1 233 . 1 . 1 20 20 ARG CD C 13 43.488 0.000 . . . . . . A 17 ARG CD . 34528 1 234 . 1 . 1 20 20 ARG N N 15 117.617 0.000 . . . . . . A 17 ARG N . 34528 1 235 . 1 . 1 21 21 CYS H H 1 8.616 0.000 . . . . . . A 18 CYS H . 34528 1 236 . 1 . 1 21 21 CYS HA H 1 3.907 0.000 . . . . . . A 18 CYS HA . 34528 1 237 . 1 . 1 21 21 CYS HB2 H 1 2.597 0.000 . . . . . . A 18 CYS HB2 . 34528 1 238 . 1 . 1 21 21 CYS HB3 H 1 3.099 0.000 . . . . . . A 18 CYS HB3 . 34528 1 239 . 1 . 1 21 21 CYS CA C 13 66.126 0.000 . . . . . . A 18 CYS CA . 34528 1 240 . 1 . 1 21 21 CYS CB C 13 27.307 0.021 . . . . . . A 18 CYS CB . 34528 1 241 . 1 . 1 21 21 CYS N N 15 118.584 0.000 . . . . . . A 18 CYS N . 34528 1 242 . 1 . 1 22 22 GLU H H 1 7.672 0.000 . . . . . . A 19 GLU H . 34528 1 243 . 1 . 1 22 22 GLU HA H 1 3.828 0.000 . . . . . . A 19 GLU HA . 34528 1 244 . 1 . 1 22 22 GLU HB2 H 1 1.953 0.000 . . . . . . A 19 GLU HB2 . 34528 1 245 . 1 . 1 22 22 GLU HB3 H 1 2.012 0.000 . . . . . . A 19 GLU HB3 . 34528 1 246 . 1 . 1 22 22 GLU HG2 H 1 1.951 0.000 . . . . . . A 19 GLU HG2 . 34528 1 247 . 1 . 1 22 22 GLU HG3 H 1 1.951 0.000 . . . . . . A 19 GLU HG3 . 34528 1 248 . 1 . 1 22 22 GLU CA C 13 58.343 0.000 . . . . . . A 19 GLU CA . 34528 1 249 . 1 . 1 22 22 GLU CB C 13 29.924 0.011 . . . . . . A 19 GLU CB . 34528 1 250 . 1 . 1 22 22 GLU CG C 13 36.346 0.000 . . . . . . A 19 GLU CG . 34528 1 251 . 1 . 1 22 22 GLU N N 15 118.526 0.000 . . . . . . A 19 GLU N . 34528 1 252 . 1 . 1 23 23 GLU H H 1 7.214 0.000 . . . . . . A 20 GLU H . 34528 1 253 . 1 . 1 23 23 GLU HA H 1 4.218 0.000 . . . . . . A 20 GLU HA . 34528 1 254 . 1 . 1 23 23 GLU HB2 H 1 1.954 0.000 . . . . . . A 20 GLU HB2 . 34528 1 255 . 1 . 1 23 23 GLU HB3 H 1 2.129 0.000 . . . . . . A 20 GLU HB3 . 34528 1 256 . 1 . 1 23 23 GLU HG2 H 1 2.238 0.000 . . . . . . A 20 GLU HG2 . 34528 1 257 . 1 . 1 23 23 GLU HG3 H 1 2.450 0.000 . . . . . . A 20 GLU HG3 . 34528 1 258 . 1 . 1 23 23 GLU CA C 13 55.804 0.000 . . . . . . A 20 GLU CA . 34528 1 259 . 1 . 1 23 23 GLU CB C 13 30.199 0.005 . . . . . . A 20 GLU CB . 34528 1 260 . 1 . 1 23 23 GLU CG C 13 36.384 0.006 . . . . . . A 20 GLU CG . 34528 1 261 . 1 . 1 23 23 GLU N N 15 115.347 0.000 . . . . . . A 20 GLU N . 34528 1 262 . 1 . 1 24 24 MET H H 1 7.029 0.000 . . . . . . A 21 MET H . 34528 1 263 . 1 . 1 24 24 MET HA H 1 4.262 0.000 . . . . . . A 21 MET HA . 34528 1 264 . 1 . 1 24 24 MET HB2 H 1 2.108 0.000 . . . . . . A 21 MET HB2 . 34528 1 265 . 1 . 1 24 24 MET HB3 H 1 2.336 0.000 . . . . . . A 21 MET HB3 . 34528 1 266 . 1 . 1 24 24 MET HG2 H 1 3.001 0.000 . . . . . . A 21 MET HG2 . 34528 1 267 . 1 . 1 24 24 MET HG3 H 1 3.001 0.000 . . . . . . A 21 MET HG3 . 34528 1 268 . 1 . 1 24 24 MET HE1 H 1 2.228 0.000 . . . . . . A 21 MET HE1 . 34528 1 269 . 1 . 1 24 24 MET HE2 H 1 2.228 0.000 . . . . . . A 21 MET HE2 . 34528 1 270 . 1 . 1 24 24 MET HE3 H 1 2.228 0.000 . . . . . . A 21 MET HE3 . 34528 1 271 . 1 . 1 24 24 MET CA C 13 56.232 0.000 . . . . . . A 21 MET CA . 34528 1 272 . 1 . 1 24 24 MET CB C 13 33.467 0.026 . . . . . . A 21 MET CB . 34528 1 273 . 1 . 1 24 24 MET CG C 13 33.209 0.000 . . . . . . A 21 MET CG . 34528 1 274 . 1 . 1 24 24 MET CE C 13 17.663 0.000 . . . . . . A 21 MET CE . 34528 1 275 . 1 . 1 24 24 MET N N 15 120.881 0.000 . . . . . . A 21 MET N . 34528 1 276 . 1 . 1 25 25 LYS H H 1 8.775 0.000 . . . . . . A 22 LYS H . 34528 1 277 . 1 . 1 25 25 LYS HA H 1 3.973 0.000 . . . . . . A 22 LYS HA . 34528 1 278 . 1 . 1 25 25 LYS HB2 H 1 0.969 0.000 . . . . . . A 22 LYS HB2 . 34528 1 279 . 1 . 1 25 25 LYS HB3 H 1 1.358 0.000 . . . . . . A 22 LYS HB3 . 34528 1 280 . 1 . 1 25 25 LYS HG2 H 1 1.255 0.000 . . . . . . A 22 LYS HG2 . 34528 1 281 . 1 . 1 25 25 LYS HG3 H 1 1.362 0.000 . . . . . . A 22 LYS HG3 . 34528 1 282 . 1 . 1 25 25 LYS HD2 H 1 1.609 0.000 . . . . . . A 22 LYS HD2 . 34528 1 283 . 1 . 1 25 25 LYS HD3 H 1 1.609 0.000 . . . . . . A 22 LYS HD3 . 34528 1 284 . 1 . 1 25 25 LYS HE2 H 1 3.007 0.000 . . . . . . A 22 LYS HE2 . 34528 1 285 . 1 . 1 25 25 LYS HE3 H 1 3.007 0.000 . . . . . . A 22 LYS HE3 . 34528 1 286 . 1 . 1 25 25 LYS CA C 13 56.834 0.000 . . . . . . A 22 LYS CA . 34528 1 287 . 1 . 1 25 25 LYS CB C 13 33.290 0.004 . . . . . . A 22 LYS CB . 34528 1 288 . 1 . 1 25 25 LYS CG C 13 25.087 0.001 . . . . . . A 22 LYS CG . 34528 1 289 . 1 . 1 25 25 LYS CD C 13 28.920 0.000 . . . . . . A 22 LYS CD . 34528 1 290 . 1 . 1 25 25 LYS CE C 13 41.955 0.000 . . . . . . A 22 LYS CE . 34528 1 291 . 1 . 1 25 25 LYS N N 15 120.305 0.000 . . . . . . A 22 LYS N . 34528 1 292 . 1 . 1 26 26 TYR H H 1 7.098 0.000 . . . . . . A 23 TYR H . 34528 1 293 . 1 . 1 26 26 TYR HA H 1 5.041 0.000 . . . . . . A 23 TYR HA . 34528 1 294 . 1 . 1 26 26 TYR HB2 H 1 2.652 0.000 . . . . . . A 23 TYR HB2 . 34528 1 295 . 1 . 1 26 26 TYR HB3 H 1 3.307 0.000 . . . . . . A 23 TYR HB3 . 34528 1 296 . 1 . 1 26 26 TYR HD1 H 1 7.284 0.000 . . . . . . A 23 TYR HD1 . 34528 1 297 . 1 . 1 26 26 TYR HD2 H 1 7.284 0.000 . . . . . . A 23 TYR HD2 . 34528 1 298 . 1 . 1 26 26 TYR HE1 H 1 6.927 0.000 . . . . . . A 23 TYR HE1 . 34528 1 299 . 1 . 1 26 26 TYR HE2 H 1 6.927 0.000 . . . . . . A 23 TYR HE2 . 34528 1 300 . 1 . 1 26 26 TYR CA C 13 54.451 0.000 . . . . . . A 23 TYR CA . 34528 1 301 . 1 . 1 26 26 TYR CB C 13 41.817 0.042 . . . . . . A 23 TYR CB . 34528 1 302 . 1 . 1 26 26 TYR CD1 C 13 133.964 0.000 . . . . . . A 23 TYR CD1 . 34528 1 303 . 1 . 1 26 26 TYR CD2 C 13 133.964 0.000 . . . . . . A 23 TYR CD2 . 34528 1 304 . 1 . 1 26 26 TYR CE1 C 13 118.425 0.000 . . . . . . A 23 TYR CE1 . 34528 1 305 . 1 . 1 26 26 TYR CE2 C 13 118.425 0.000 . . . . . . A 23 TYR CE2 . 34528 1 306 . 1 . 1 26 26 TYR N N 15 115.796 0.000 . . . . . . A 23 TYR N . 34528 1 307 . 1 . 1 27 27 CYS H H 1 9.051 0.000 . . . . . . A 24 CYS H . 34528 1 308 . 1 . 1 27 27 CYS HA H 1 3.765 0.000 . . . . . . A 24 CYS HA . 34528 1 309 . 1 . 1 27 27 CYS HB2 H 1 2.750 0.000 . . . . . . A 24 CYS HB2 . 34528 1 310 . 1 . 1 27 27 CYS HB3 H 1 2.914 0.000 . . . . . . A 24 CYS HB3 . 34528 1 311 . 1 . 1 27 27 CYS CA C 13 61.345 0.000 . . . . . . A 24 CYS CA . 34528 1 312 . 1 . 1 27 27 CYS CB C 13 26.570 0.003 . . . . . . A 24 CYS CB . 34528 1 313 . 1 . 1 27 27 CYS N N 15 113.581 0.000 . . . . . . A 24 CYS N . 34528 1 314 . 1 . 1 28 28 LYS H H 1 8.369 0.000 . . . . . . A 25 LYS H . 34528 1 315 . 1 . 1 28 28 LYS HA H 1 3.655 0.000 . . . . . . A 25 LYS HA . 34528 1 316 . 1 . 1 28 28 LYS HB2 H 1 1.689 0.000 . . . . . . A 25 LYS HB2 . 34528 1 317 . 1 . 1 28 28 LYS HB3 H 1 1.689 0.000 . . . . . . A 25 LYS HB3 . 34528 1 318 . 1 . 1 28 28 LYS HG2 H 1 1.240 0.000 . . . . . . A 25 LYS HG2 . 34528 1 319 . 1 . 1 28 28 LYS HG3 H 1 1.293 0.000 . . . . . . A 25 LYS HG3 . 34528 1 320 . 1 . 1 28 28 LYS HD2 H 1 1.651 0.000 . . . . . . A 25 LYS HD2 . 34528 1 321 . 1 . 1 28 28 LYS HD3 H 1 1.651 0.000 . . . . . . A 25 LYS HD3 . 34528 1 322 . 1 . 1 28 28 LYS HE2 H 1 2.979 0.000 . . . . . . A 25 LYS HE2 . 34528 1 323 . 1 . 1 28 28 LYS HE3 H 1 2.979 0.000 . . . . . . A 25 LYS HE3 . 34528 1 324 . 1 . 1 28 28 LYS CA C 13 60.819 0.000 . . . . . . A 25 LYS CA . 34528 1 325 . 1 . 1 28 28 LYS CB C 13 32.998 0.000 . . . . . . A 25 LYS CB . 34528 1 326 . 1 . 1 28 28 LYS CG C 13 25.892 0.009 . . . . . . A 25 LYS CG . 34528 1 327 . 1 . 1 28 28 LYS CD C 13 29.523 0.000 . . . . . . A 25 LYS CD . 34528 1 328 . 1 . 1 28 28 LYS CE C 13 41.628 0.000 . . . . . . A 25 LYS CE . 34528 1 329 . 1 . 1 28 28 LYS N N 15 116.637 0.000 . . . . . . A 25 LYS N . 34528 1 330 . 1 . 1 29 29 LYS H H 1 10.708 0.000 . . . . . . A 26 LYS H . 34528 1 331 . 1 . 1 29 29 LYS HA H 1 4.049 0.000 . . . . . . A 26 LYS HA . 34528 1 332 . 1 . 1 29 29 LYS HB2 H 1 1.818 0.000 . . . . . . A 26 LYS HB2 . 34528 1 333 . 1 . 1 29 29 LYS HB3 H 1 2.114 0.000 . . . . . . A 26 LYS HB3 . 34528 1 334 . 1 . 1 29 29 LYS HG2 H 1 1.402 0.000 . . . . . . A 26 LYS HG2 . 34528 1 335 . 1 . 1 29 29 LYS HG3 H 1 1.547 0.000 . . . . . . A 26 LYS HG3 . 34528 1 336 . 1 . 1 29 29 LYS HD2 H 1 1.951 0.000 . . . . . . A 26 LYS HD2 . 34528 1 337 . 1 . 1 29 29 LYS HD3 H 1 1.951 0.000 . . . . . . A 26 LYS HD3 . 34528 1 338 . 1 . 1 29 29 LYS HE2 H 1 2.971 0.000 . . . . . . A 26 LYS HE2 . 34528 1 339 . 1 . 1 29 29 LYS HE3 H 1 2.971 0.000 . . . . . . A 26 LYS HE3 . 34528 1 340 . 1 . 1 29 29 LYS CA C 13 58.689 0.000 . . . . . . A 26 LYS CA . 34528 1 341 . 1 . 1 29 29 LYS CB C 13 30.229 0.007 . . . . . . A 26 LYS CB . 34528 1 342 . 1 . 1 29 29 LYS CG C 13 24.621 0.011 . . . . . . A 26 LYS CG . 34528 1 343 . 1 . 1 29 29 LYS CD C 13 29.046 0.000 . . . . . . A 26 LYS CD . 34528 1 344 . 1 . 1 29 29 LYS CE C 13 41.793 0.000 . . . . . . A 26 LYS CE . 34528 1 345 . 1 . 1 29 29 LYS N N 15 121.333 0.000 . . . . . . A 26 LYS N . 34528 1 346 . 1 . 1 30 30 GLN H H 1 9.209 0.000 . . . . . . A 27 GLN H . 34528 1 347 . 1 . 1 30 30 GLN HA H 1 4.031 0.000 . . . . . . A 27 GLN HA . 34528 1 348 . 1 . 1 30 30 GLN HE21 H 1 9.307 0.000 . . . . . . A 27 GLN HE21 . 34528 1 349 . 1 . 1 30 30 GLN HE22 H 1 6.873 0.000 . . . . . . A 27 GLN HE22 . 34528 1 350 . 1 . 1 30 30 GLN CA C 13 59.686 0.000 . . . . . . A 27 GLN CA . 34528 1 351 . 1 . 1 30 30 GLN N N 15 119.964 0.000 . . . . . . A 27 GLN N . 34528 1 352 . 1 . 1 30 30 GLN NE2 N 15 111.402 0.017 . . . . . . A 27 GLN NE2 . 34528 1 353 . 1 . 1 31 31 CYS H H 1 8.952 0.000 . . . . . . A 28 CYS H . 34528 1 354 . 1 . 1 31 31 CYS HA H 1 4.270 0.000 . . . . . . A 28 CYS HA . 34528 1 355 . 1 . 1 31 31 CYS HB2 H 1 2.798 0.000 . . . . . . A 28 CYS HB2 . 34528 1 356 . 1 . 1 31 31 CYS HB3 H 1 2.990 0.000 . . . . . . A 28 CYS HB3 . 34528 1 357 . 1 . 1 31 31 CYS CA C 13 64.355 0.000 . . . . . . A 28 CYS CA . 34528 1 358 . 1 . 1 31 31 CYS CB C 13 26.328 0.005 . . . . . . A 28 CYS CB . 34528 1 359 . 1 . 1 31 31 CYS N N 15 119.505 0.000 . . . . . . A 28 CYS N . 34528 1 360 . 1 . 1 32 32 ARG H H 1 8.710 0.000 . . . . . . A 29 ARG H . 34528 1 361 . 1 . 1 32 32 ARG HA H 1 3.906 0.000 . . . . . . A 29 ARG HA . 34528 1 362 . 1 . 1 32 32 ARG HG2 H 1 1.512 0.000 . . . . . . A 29 ARG HG2 . 34528 1 363 . 1 . 1 32 32 ARG HG3 H 1 1.844 0.000 . . . . . . A 29 ARG HG3 . 34528 1 364 . 1 . 1 32 32 ARG CA C 13 59.356 0.000 . . . . . . A 29 ARG CA . 34528 1 365 . 1 . 1 32 32 ARG CG C 13 28.471 0.038 . . . . . . A 29 ARG CG . 34528 1 366 . 1 . 1 32 32 ARG N N 15 119.435 0.000 . . . . . . A 29 ARG N . 34528 1 367 . 1 . 1 33 33 ARG H H 1 7.739 0.000 . . . . . . A 30 ARG H . 34528 1 368 . 1 . 1 33 33 ARG HA H 1 3.958 0.000 . . . . . . A 30 ARG HA . 34528 1 369 . 1 . 1 33 33 ARG CA C 13 58.297 0.000 . . . . . . A 30 ARG CA . 34528 1 370 . 1 . 1 33 33 ARG N N 15 119.596 0.000 . . . . . . A 30 ARG N . 34528 1 371 . 1 . 1 34 34 LEU H H 1 7.277 0.000 . . . . . . A 31 LEU H . 34528 1 372 . 1 . 1 34 34 LEU HA H 1 4.100 0.000 . . . . . . A 31 LEU HA . 34528 1 373 . 1 . 1 34 34 LEU HB2 H 1 1.067 0.000 . . . . . . A 31 LEU HB2 . 34528 1 374 . 1 . 1 34 34 LEU HB3 H 1 1.795 0.000 . . . . . . A 31 LEU HB3 . 34528 1 375 . 1 . 1 34 34 LEU HG H 1 1.014 0.000 . . . . . . A 31 LEU HG . 34528 1 376 . 1 . 1 34 34 LEU HD11 H 1 -0.249 0.000 . . . . . . A 31 LEU HD11 . 34528 1 377 . 1 . 1 34 34 LEU HD12 H 1 -0.249 0.000 . . . . . . A 31 LEU HD12 . 34528 1 378 . 1 . 1 34 34 LEU HD13 H 1 -0.249 0.000 . . . . . . A 31 LEU HD13 . 34528 1 379 . 1 . 1 34 34 LEU HD21 H 1 0.519 0.000 . . . . . . A 31 LEU HD21 . 34528 1 380 . 1 . 1 34 34 LEU HD22 H 1 0.519 0.000 . . . . . . A 31 LEU HD22 . 34528 1 381 . 1 . 1 34 34 LEU HD23 H 1 0.519 0.000 . . . . . . A 31 LEU HD23 . 34528 1 382 . 1 . 1 34 34 LEU CA C 13 58.188 0.000 . . . . . . A 31 LEU CA . 34528 1 383 . 1 . 1 34 34 LEU CB C 13 39.987 0.024 . . . . . . A 31 LEU CB . 34528 1 384 . 1 . 1 34 34 LEU CG C 13 27.076 0.000 . . . . . . A 31 LEU CG . 34528 1 385 . 1 . 1 34 34 LEU CD1 C 13 25.030 0.000 . . . . . . A 31 LEU CD1 . 34528 1 386 . 1 . 1 34 34 LEU CD2 C 13 22.481 0.000 . . . . . . A 31 LEU CD2 . 34528 1 387 . 1 . 1 34 34 LEU N N 15 120.822 0.000 . . . . . . A 31 LEU N . 34528 1 388 . 1 . 1 35 35 GLY H H 1 7.968 0.000 . . . . . . A 32 GLY H . 34528 1 389 . 1 . 1 35 35 GLY HA2 H 1 3.479 0.000 . . . . . . A 32 GLY HA2 . 34528 1 390 . 1 . 1 35 35 GLY HA3 H 1 4.084 0.000 . . . . . . A 32 GLY HA3 . 34528 1 391 . 1 . 1 35 35 GLY CA C 13 48.462 0.032 . . . . . . A 32 GLY CA . 34528 1 392 . 1 . 1 35 35 GLY N N 15 105.272 0.000 . . . . . . A 32 GLY N . 34528 1 393 . 1 . 1 36 36 HIS H H 1 8.376 0.000 . . . . . . A 33 HIS H . 34528 1 394 . 1 . 1 36 36 HIS HA H 1 4.266 0.000 . . . . . . A 33 HIS HA . 34528 1 395 . 1 . 1 36 36 HIS HB2 H 1 3.157 0.000 . . . . . . A 33 HIS HB2 . 34528 1 396 . 1 . 1 36 36 HIS HB3 H 1 3.221 0.000 . . . . . . A 33 HIS HB3 . 34528 1 397 . 1 . 1 36 36 HIS HD2 H 1 6.992 0.000 . . . . . . A 33 HIS HD2 . 34528 1 398 . 1 . 1 36 36 HIS HE1 H 1 7.895 0.000 . . . . . . A 33 HIS HE1 . 34528 1 399 . 1 . 1 36 36 HIS CA C 13 59.496 0.000 . . . . . . A 33 HIS CA . 34528 1 400 . 1 . 1 36 36 HIS CB C 13 30.477 0.009 . . . . . . A 33 HIS CB . 34528 1 401 . 1 . 1 36 36 HIS CD2 C 13 119.354 0.000 . . . . . . A 33 HIS CD2 . 34528 1 402 . 1 . 1 36 36 HIS CE1 C 13 138.038 0.000 . . . . . . A 33 HIS CE1 . 34528 1 403 . 1 . 1 36 36 HIS N N 15 120.793 0.000 . . . . . . A 33 HIS N . 34528 1 404 . 1 . 1 37 37 ARG H H 1 8.760 0.000 . . . . . . A 34 ARG H . 34528 1 405 . 1 . 1 37 37 ARG HA H 1 3.888 0.000 . . . . . . A 34 ARG HA . 34528 1 406 . 1 . 1 37 37 ARG HB2 H 1 1.595 0.000 . . . . . . A 34 ARG HB2 . 34528 1 407 . 1 . 1 37 37 ARG HB3 H 1 1.847 0.000 . . . . . . A 34 ARG HB3 . 34528 1 408 . 1 . 1 37 37 ARG HG2 H 1 0.778 0.000 . . . . . . A 34 ARG HG2 . 34528 1 409 . 1 . 1 37 37 ARG HD2 H 1 3.179 0.000 . . . . . . A 34 ARG HD2 . 34528 1 410 . 1 . 1 37 37 ARG HD3 H 1 3.179 0.000 . . . . . . A 34 ARG HD3 . 34528 1 411 . 1 . 1 37 37 ARG CA C 13 59.559 0.000 . . . . . . A 34 ARG CA . 34528 1 412 . 1 . 1 37 37 ARG CB C 13 30.143 0.007 . . . . . . A 34 ARG CB . 34528 1 413 . 1 . 1 37 37 ARG CD C 13 43.392 0.000 . . . . . . A 34 ARG CD . 34528 1 414 . 1 . 1 37 37 ARG N N 15 121.758 0.000 . . . . . . A 34 ARG N . 34528 1 415 . 1 . 1 38 38 VAL H H 1 8.514 0.000 . . . . . . A 35 VAL H . 34528 1 416 . 1 . 1 38 38 VAL HA H 1 3.456 0.000 . . . . . . A 35 VAL HA . 34528 1 417 . 1 . 1 38 38 VAL HB H 1 2.168 0.000 . . . . . . A 35 VAL HB . 34528 1 418 . 1 . 1 38 38 VAL HG11 H 1 0.918 0.000 . . . . . . A 35 VAL HG11 . 34528 1 419 . 1 . 1 38 38 VAL HG12 H 1 0.918 0.000 . . . . . . A 35 VAL HG12 . 34528 1 420 . 1 . 1 38 38 VAL HG13 H 1 0.918 0.000 . . . . . . A 35 VAL HG13 . 34528 1 421 . 1 . 1 38 38 VAL HG21 H 1 0.945 0.000 . . . . . . A 35 VAL HG21 . 34528 1 422 . 1 . 1 38 38 VAL HG22 H 1 0.945 0.000 . . . . . . A 35 VAL HG22 . 34528 1 423 . 1 . 1 38 38 VAL HG23 H 1 0.945 0.000 . . . . . . A 35 VAL HG23 . 34528 1 424 . 1 . 1 38 38 VAL CA C 13 68.052 0.000 . . . . . . A 35 VAL CA . 34528 1 425 . 1 . 1 38 38 VAL CB C 13 31.283 0.000 . . . . . . A 35 VAL CB . 34528 1 426 . 1 . 1 38 38 VAL CG1 C 13 23.834 0.000 . . . . . . A 35 VAL CG1 . 34528 1 427 . 1 . 1 38 38 VAL CG2 C 13 22.949 0.000 . . . . . . A 35 VAL CG2 . 34528 1 428 . 1 . 1 38 38 VAL N N 15 118.565 0.000 . . . . . . A 35 VAL N . 34528 1 429 . 1 . 1 39 39 LEU H H 1 7.954 0.000 . . . . . . A 36 LEU H . 34528 1 430 . 1 . 1 39 39 LEU HA H 1 3.928 0.000 . . . . . . A 36 LEU HA . 34528 1 431 . 1 . 1 39 39 LEU HB2 H 1 1.379 0.000 . . . . . . A 36 LEU HB2 . 34528 1 432 . 1 . 1 39 39 LEU HB3 H 1 1.581 0.000 . . . . . . A 36 LEU HB3 . 34528 1 433 . 1 . 1 39 39 LEU HG H 1 1.567 0.000 . . . . . . A 36 LEU HG . 34528 1 434 . 1 . 1 39 39 LEU HD11 H 1 0.273 0.000 . . . . . . A 36 LEU HD11 . 34528 1 435 . 1 . 1 39 39 LEU HD12 H 1 0.273 0.000 . . . . . . A 36 LEU HD12 . 34528 1 436 . 1 . 1 39 39 LEU HD13 H 1 0.273 0.000 . . . . . . A 36 LEU HD13 . 34528 1 437 . 1 . 1 39 39 LEU HD21 H 1 0.428 0.000 . . . . . . A 36 LEU HD21 . 34528 1 438 . 1 . 1 39 39 LEU HD22 H 1 0.428 0.000 . . . . . . A 36 LEU HD22 . 34528 1 439 . 1 . 1 39 39 LEU HD23 H 1 0.428 0.000 . . . . . . A 36 LEU HD23 . 34528 1 440 . 1 . 1 39 39 LEU CA C 13 57.876 0.000 . . . . . . A 36 LEU CA . 34528 1 441 . 1 . 1 39 39 LEU CB C 13 41.388 0.004 . . . . . . A 36 LEU CB . 34528 1 442 . 1 . 1 39 39 LEU CG C 13 26.095 0.000 . . . . . . A 36 LEU CG . 34528 1 443 . 1 . 1 39 39 LEU CD1 C 13 24.028 0.000 . . . . . . A 36 LEU CD1 . 34528 1 444 . 1 . 1 39 39 LEU CD2 C 13 22.472 0.000 . . . . . . A 36 LEU CD2 . 34528 1 445 . 1 . 1 39 39 LEU N N 15 118.139 0.000 . . . . . . A 36 LEU N . 34528 1 446 . 1 . 1 40 40 GLY H H 1 7.802 0.000 . . . . . . A 37 GLY H . 34528 1 447 . 1 . 1 40 40 GLY HA2 H 1 3.761 0.000 . . . . . . A 37 GLY HA2 . 34528 1 448 . 1 . 1 40 40 GLY HA3 H 1 3.792 0.000 . . . . . . A 37 GLY HA3 . 34528 1 449 . 1 . 1 40 40 GLY CA C 13 46.693 0.003 . . . . . . A 37 GLY CA . 34528 1 450 . 1 . 1 40 40 GLY N N 15 105.177 0.000 . . . . . . A 37 GLY N . 34528 1 451 . 1 . 1 41 41 LEU H H 1 7.852 0.000 . . . . . . A 38 LEU H . 34528 1 452 . 1 . 1 41 41 LEU HA H 1 3.619 0.000 . . . . . . A 38 LEU HA . 34528 1 453 . 1 . 1 41 41 LEU HB2 H 1 1.019 0.000 . . . . . . A 38 LEU HB2 . 34528 1 454 . 1 . 1 41 41 LEU HB3 H 1 1.857 0.000 . . . . . . A 38 LEU HB3 . 34528 1 455 . 1 . 1 41 41 LEU HG H 1 1.838 0.000 . . . . . . A 38 LEU HG . 34528 1 456 . 1 . 1 41 41 LEU HD11 H 1 -0.085 0.000 . . . . . . A 38 LEU HD11 . 34528 1 457 . 1 . 1 41 41 LEU HD12 H 1 -0.085 0.000 . . . . . . A 38 LEU HD12 . 34528 1 458 . 1 . 1 41 41 LEU HD13 H 1 -0.085 0.000 . . . . . . A 38 LEU HD13 . 34528 1 459 . 1 . 1 41 41 LEU HD21 H 1 0.804 0.000 . . . . . . A 38 LEU HD21 . 34528 1 460 . 1 . 1 41 41 LEU HD22 H 1 0.804 0.000 . . . . . . A 38 LEU HD22 . 34528 1 461 . 1 . 1 41 41 LEU HD23 H 1 0.804 0.000 . . . . . . A 38 LEU HD23 . 34528 1 462 . 1 . 1 41 41 LEU CA C 13 56.636 0.000 . . . . . . A 38 LEU CA . 34528 1 463 . 1 . 1 41 41 LEU CB C 13 41.770 0.026 . . . . . . A 38 LEU CB . 34528 1 464 . 1 . 1 41 41 LEU CG C 13 25.979 0.000 . . . . . . A 38 LEU CG . 34528 1 465 . 1 . 1 41 41 LEU CD1 C 13 21.014 0.000 . . . . . . A 38 LEU CD1 . 34528 1 466 . 1 . 1 41 41 LEU CD2 C 13 25.784 0.000 . . . . . . A 38 LEU CD2 . 34528 1 467 . 1 . 1 41 41 LEU N N 15 121.006 0.000 . . . . . . A 38 LEU N . 34528 1 468 . 1 . 1 42 42 ILE H H 1 7.608 0.000 . . . . . . A 39 ILE H . 34528 1 469 . 1 . 1 42 42 ILE HA H 1 4.291 0.000 . . . . . . A 39 ILE HA . 34528 1 470 . 1 . 1 42 42 ILE HB H 1 2.165 0.000 . . . . . . A 39 ILE HB . 34528 1 471 . 1 . 1 42 42 ILE HG12 H 1 1.584 0.000 . . . . . . A 39 ILE HG12 . 34528 1 472 . 1 . 1 42 42 ILE HG13 H 1 1.669 0.000 . . . . . . A 39 ILE HG13 . 34528 1 473 . 1 . 1 42 42 ILE HG21 H 1 1.102 0.000 . . . . . . A 39 ILE HG21 . 34528 1 474 . 1 . 1 42 42 ILE HG22 H 1 1.102 0.000 . . . . . . A 39 ILE HG22 . 34528 1 475 . 1 . 1 42 42 ILE HG23 H 1 1.102 0.000 . . . . . . A 39 ILE HG23 . 34528 1 476 . 1 . 1 42 42 ILE HD11 H 1 0.967 0.000 . . . . . . A 39 ILE HD11 . 34528 1 477 . 1 . 1 42 42 ILE HD12 H 1 0.967 0.000 . . . . . . A 39 ILE HD12 . 34528 1 478 . 1 . 1 42 42 ILE HD13 H 1 0.967 0.000 . . . . . . A 39 ILE HD13 . 34528 1 479 . 1 . 1 42 42 ILE CA C 13 62.705 0.000 . . . . . . A 39 ILE CA . 34528 1 480 . 1 . 1 42 42 ILE CB C 13 38.487 0.000 . . . . . . A 39 ILE CB . 34528 1 481 . 1 . 1 42 42 ILE CG1 C 13 27.769 0.004 . . . . . . A 39 ILE CG1 . 34528 1 482 . 1 . 1 42 42 ILE CG2 C 13 18.753 0.000 . . . . . . A 39 ILE CG2 . 34528 1 483 . 1 . 1 42 42 ILE CD1 C 13 14.688 0.000 . . . . . . A 39 ILE CD1 . 34528 1 484 . 1 . 1 42 42 ILE N N 15 108.209 0.000 . . . . . . A 39 ILE N . 34528 1 485 . 1 . 1 43 43 LYS H H 1 7.580 0.000 . . . . . . A 40 LYS H . 34528 1 486 . 1 . 1 43 43 LYS HA H 1 4.541 0.000 . . . . . . A 40 LYS HA . 34528 1 487 . 1 . 1 43 43 LYS HB2 H 1 1.979 0.000 . . . . . . A 40 LYS HB2 . 34528 1 488 . 1 . 1 43 43 LYS HB3 H 1 2.026 0.000 . . . . . . A 40 LYS HB3 . 34528 1 489 . 1 . 1 43 43 LYS HG2 H 1 1.550 0.000 . . . . . . A 40 LYS HG2 . 34528 1 490 . 1 . 1 43 43 LYS HG3 H 1 1.582 0.000 . . . . . . A 40 LYS HG3 . 34528 1 491 . 1 . 1 43 43 LYS HD2 H 1 1.741 0.000 . . . . . . A 40 LYS HD2 . 34528 1 492 . 1 . 1 43 43 LYS HD3 H 1 1.741 0.000 . . . . . . A 40 LYS HD3 . 34528 1 493 . 1 . 1 43 43 LYS HE2 H 1 2.939 0.000 . . . . . . A 40 LYS HE2 . 34528 1 494 . 1 . 1 43 43 LYS HE3 H 1 2.939 0.000 . . . . . . A 40 LYS HE3 . 34528 1 495 . 1 . 1 43 43 LYS CA C 13 60.611 0.000 . . . . . . A 40 LYS CA . 34528 1 496 . 1 . 1 43 43 LYS CB C 13 29.258 0.004 . . . . . . A 40 LYS CB . 34528 1 497 . 1 . 1 43 43 LYS CG C 13 24.792 0.002 . . . . . . A 40 LYS CG . 34528 1 498 . 1 . 1 43 43 LYS CD C 13 28.439 0.000 . . . . . . A 40 LYS CD . 34528 1 499 . 1 . 1 43 43 LYS CE C 13 41.768 0.000 . . . . . . A 40 LYS CE . 34528 1 500 . 1 . 1 43 43 LYS N N 15 123.082 0.000 . . . . . . A 40 LYS N . 34528 1 501 . 1 . 1 44 44 PRO HA H 1 4.480 0.000 . . . . . . A 41 PRO HA . 34528 1 502 . 1 . 1 44 44 PRO HB2 H 1 1.801 0.000 . . . . . . A 41 PRO HB2 . 34528 1 503 . 1 . 1 44 44 PRO HB3 H 1 2.469 0.000 . . . . . . A 41 PRO HB3 . 34528 1 504 . 1 . 1 44 44 PRO HG2 H 1 2.175 0.000 . . . . . . A 41 PRO HG2 . 34528 1 505 . 1 . 1 44 44 PRO HG3 H 1 2.233 0.000 . . . . . . A 41 PRO HG3 . 34528 1 506 . 1 . 1 44 44 PRO HD2 H 1 3.627 0.000 . . . . . . A 41 PRO HD2 . 34528 1 507 . 1 . 1 44 44 PRO HD3 H 1 3.973 0.000 . . . . . . A 41 PRO HD3 . 34528 1 508 . 1 . 1 44 44 PRO CA C 13 65.623 0.000 . . . . . . A 41 PRO CA . 34528 1 509 . 1 . 1 44 44 PRO CB C 13 31.578 0.005 . . . . . . A 41 PRO CB . 34528 1 510 . 1 . 1 44 44 PRO CG C 13 28.492 0.000 . . . . . . A 41 PRO CG . 34528 1 511 . 1 . 1 44 44 PRO CD C 13 50.315 0.004 . . . . . . A 41 PRO CD . 34528 1 512 . 1 . 1 45 45 LEU H H 1 7.160 0.000 . . . . . . A 42 LEU H . 34528 1 513 . 1 . 1 45 45 LEU HA H 1 4.130 0.000 . . . . . . A 42 LEU HA . 34528 1 514 . 1 . 1 45 45 LEU HB2 H 1 1.557 0.000 . . . . . . A 42 LEU HB2 . 34528 1 515 . 1 . 1 45 45 LEU HB3 H 1 2.238 0.000 . . . . . . A 42 LEU HB3 . 34528 1 516 . 1 . 1 45 45 LEU HG H 1 2.022 0.000 . . . . . . A 42 LEU HG . 34528 1 517 . 1 . 1 45 45 LEU HD11 H 1 0.929 0.000 . . . . . . A 42 LEU HD11 . 34528 1 518 . 1 . 1 45 45 LEU HD12 H 1 0.929 0.000 . . . . . . A 42 LEU HD12 . 34528 1 519 . 1 . 1 45 45 LEU HD13 H 1 0.929 0.000 . . . . . . A 42 LEU HD13 . 34528 1 520 . 1 . 1 45 45 LEU HD21 H 1 1.074 0.000 . . . . . . A 42 LEU HD21 . 34528 1 521 . 1 . 1 45 45 LEU HD22 H 1 1.074 0.000 . . . . . . A 42 LEU HD22 . 34528 1 522 . 1 . 1 45 45 LEU HD23 H 1 1.074 0.000 . . . . . . A 42 LEU HD23 . 34528 1 523 . 1 . 1 45 45 LEU CA C 13 57.322 0.000 . . . . . . A 42 LEU CA . 34528 1 524 . 1 . 1 45 45 LEU CB C 13 40.118 0.042 . . . . . . A 42 LEU CB . 34528 1 525 . 1 . 1 45 45 LEU CG C 13 27.384 0.000 . . . . . . A 42 LEU CG . 34528 1 526 . 1 . 1 45 45 LEU CD1 C 13 23.469 0.000 . . . . . . A 42 LEU CD1 . 34528 1 527 . 1 . 1 45 45 LEU CD2 C 13 26.476 0.000 . . . . . . A 42 LEU CD2 . 34528 1 528 . 1 . 1 45 45 LEU N N 15 115.351 0.000 . . . . . . A 42 LEU N . 34528 1 529 . 1 . 1 46 46 GLU H H 1 8.306 0.000 . . . . . . A 43 GLU H . 34528 1 530 . 1 . 1 46 46 GLU HA H 1 3.940 0.000 . . . . . . A 43 GLU HA . 34528 1 531 . 1 . 1 46 46 GLU HB2 H 1 2.266 0.000 . . . . . . A 43 GLU HB2 . 34528 1 532 . 1 . 1 46 46 GLU HB3 H 1 2.358 0.000 . . . . . . A 43 GLU HB3 . 34528 1 533 . 1 . 1 46 46 GLU HG2 H 1 2.138 0.000 . . . . . . A 43 GLU HG2 . 34528 1 534 . 1 . 1 46 46 GLU HG3 H 1 2.426 0.000 . . . . . . A 43 GLU HG3 . 34528 1 535 . 1 . 1 46 46 GLU CA C 13 59.701 0.000 . . . . . . A 43 GLU CA . 34528 1 536 . 1 . 1 46 46 GLU CB C 13 30.035 0.004 . . . . . . A 43 GLU CB . 34528 1 537 . 1 . 1 46 46 GLU CG C 13 37.915 0.001 . . . . . . A 43 GLU CG . 34528 1 538 . 1 . 1 46 46 GLU N N 15 120.065 0.000 . . . . . . A 43 GLU N . 34528 1 539 . 1 . 1 47 47 MET H H 1 7.779 0.000 . . . . . . A 44 MET H . 34528 1 540 . 1 . 1 47 47 MET HA H 1 4.279 0.000 . . . . . . A 44 MET HA . 34528 1 541 . 1 . 1 47 47 MET HB2 H 1 2.226 0.000 . . . . . . A 44 MET HB2 . 34528 1 542 . 1 . 1 47 47 MET HB3 H 1 2.226 0.000 . . . . . . A 44 MET HB3 . 34528 1 543 . 1 . 1 47 47 MET HG2 H 1 2.617 0.000 . . . . . . A 44 MET HG2 . 34528 1 544 . 1 . 1 47 47 MET HG3 H 1 2.761 0.000 . . . . . . A 44 MET HG3 . 34528 1 545 . 1 . 1 47 47 MET HE1 H 1 2.125 0.000 . . . . . . A 44 MET HE1 . 34528 1 546 . 1 . 1 47 47 MET HE2 H 1 2.125 0.000 . . . . . . A 44 MET HE2 . 34528 1 547 . 1 . 1 47 47 MET HE3 H 1 2.125 0.000 . . . . . . A 44 MET HE3 . 34528 1 548 . 1 . 1 47 47 MET CA C 13 57.997 0.000 . . . . . . A 44 MET CA . 34528 1 549 . 1 . 1 47 47 MET CB C 13 32.447 0.000 . . . . . . A 44 MET CB . 34528 1 550 . 1 . 1 47 47 MET CG C 13 32.150 0.002 . . . . . . A 44 MET CG . 34528 1 551 . 1 . 1 47 47 MET CE C 13 17.006 0.000 . . . . . . A 44 MET CE . 34528 1 552 . 1 . 1 47 47 MET N N 15 117.172 0.000 . . . . . . A 44 MET N . 34528 1 553 . 1 . 1 48 48 LEU H H 1 7.767 0.000 . . . . . . A 45 LEU H . 34528 1 554 . 1 . 1 48 48 LEU HA H 1 4.133 0.000 . . . . . . A 45 LEU HA . 34528 1 555 . 1 . 1 48 48 LEU HB2 H 1 1.828 0.000 . . . . . . A 45 LEU HB2 . 34528 1 556 . 1 . 1 48 48 LEU HB3 H 1 1.828 0.000 . . . . . . A 45 LEU HB3 . 34528 1 557 . 1 . 1 48 48 LEU HD11 H 1 0.870 0.000 . . . . . . A 45 LEU HD11 . 34528 1 558 . 1 . 1 48 48 LEU HD12 H 1 0.870 0.000 . . . . . . A 45 LEU HD12 . 34528 1 559 . 1 . 1 48 48 LEU HD13 H 1 0.870 0.000 . . . . . . A 45 LEU HD13 . 34528 1 560 . 1 . 1 48 48 LEU HD21 H 1 0.939 0.000 . . . . . . A 45 LEU HD21 . 34528 1 561 . 1 . 1 48 48 LEU HD22 H 1 0.939 0.000 . . . . . . A 45 LEU HD22 . 34528 1 562 . 1 . 1 48 48 LEU HD23 H 1 0.939 0.000 . . . . . . A 45 LEU HD23 . 34528 1 563 . 1 . 1 48 48 LEU CA C 13 57.049 0.000 . . . . . . A 45 LEU CA . 34528 1 564 . 1 . 1 48 48 LEU CB C 13 42.046 0.000 . . . . . . A 45 LEU CB . 34528 1 565 . 1 . 1 48 48 LEU CD1 C 13 24.464 0.000 . . . . . . A 45 LEU CD1 . 34528 1 566 . 1 . 1 48 48 LEU CD2 C 13 25.121 0.000 . . . . . . A 45 LEU CD2 . 34528 1 567 . 1 . 1 48 48 LEU N N 15 120.492 0.000 . . . . . . A 45 LEU N . 34528 1 568 . 1 . 1 49 49 GLN H H 1 7.998 0.000 . . . . . . A 46 GLN H . 34528 1 569 . 1 . 1 49 49 GLN HA H 1 4.089 0.000 . . . . . . A 46 GLN HA . 34528 1 570 . 1 . 1 49 49 GLN HB2 H 1 2.075 0.000 . . . . . . A 46 GLN HB2 . 34528 1 571 . 1 . 1 49 49 GLN HB3 H 1 2.213 0.000 . . . . . . A 46 GLN HB3 . 34528 1 572 . 1 . 1 49 49 GLN HG2 H 1 2.329 0.000 . . . . . . A 46 GLN HG2 . 34528 1 573 . 1 . 1 49 49 GLN HG3 H 1 2.329 0.000 . . . . . . A 46 GLN HG3 . 34528 1 574 . 1 . 1 49 49 GLN HE21 H 1 7.597 0.000 . . . . . . A 46 GLN HE21 . 34528 1 575 . 1 . 1 49 49 GLN HE22 H 1 6.798 0.000 . . . . . . A 46 GLN HE22 . 34528 1 576 . 1 . 1 49 49 GLN CA C 13 57.834 0.000 . . . . . . A 46 GLN CA . 34528 1 577 . 1 . 1 49 49 GLN CB C 13 29.214 0.003 . . . . . . A 46 GLN CB . 34528 1 578 . 1 . 1 49 49 GLN CG C 13 34.249 0.000 . . . . . . A 46 GLN CG . 34528 1 579 . 1 . 1 49 49 GLN N N 15 118.997 0.000 . . . . . . A 46 GLN N . 34528 1 580 . 1 . 1 49 49 GLN NE2 N 15 110.422 0.005 . . . . . . A 46 GLN NE2 . 34528 1 581 . 1 . 1 50 50 ASP H H 1 8.037 0.000 . . . . . . A 47 ASP H . 34528 1 582 . 1 . 1 50 50 ASP HA H 1 4.566 0.000 . . . . . . A 47 ASP HA . 34528 1 583 . 1 . 1 50 50 ASP CA C 13 55.509 0.000 . . . . . . A 47 ASP CA . 34528 1 584 . 1 . 1 50 50 ASP N N 15 119.279 0.000 . . . . . . A 47 ASP N . 34528 1 585 . 1 . 1 51 51 GLN H H 1 8.068 0.000 . . . . . . A 48 GLN H . 34528 1 586 . 1 . 1 51 51 GLN HA H 1 4.254 0.000 . . . . . . A 48 GLN HA . 34528 1 587 . 1 . 1 51 51 GLN HB2 H 1 2.119 0.000 . . . . . . A 48 GLN HB2 . 34528 1 588 . 1 . 1 51 51 GLN HB3 H 1 2.219 0.000 . . . . . . A 48 GLN HB3 . 34528 1 589 . 1 . 1 51 51 GLN HG2 H 1 2.462 0.000 . . . . . . A 48 GLN HG2 . 34528 1 590 . 1 . 1 51 51 GLN HG3 H 1 2.532 0.000 . . . . . . A 48 GLN HG3 . 34528 1 591 . 1 . 1 51 51 GLN HE21 H 1 6.946 0.000 . . . . . . A 48 GLN HE21 . 34528 1 592 . 1 . 1 51 51 GLN HE22 H 1 7.564 0.000 . . . . . . A 48 GLN HE22 . 34528 1 593 . 1 . 1 51 51 GLN CA C 13 56.578 0.000 . . . . . . A 48 GLN CA . 34528 1 594 . 1 . 1 51 51 GLN CB C 13 29.050 0.000 . . . . . . A 48 GLN CB . 34528 1 595 . 1 . 1 51 51 GLN CG C 13 33.953 0.004 . . . . . . A 48 GLN CG . 34528 1 596 . 1 . 1 51 51 GLN N N 15 118.834 0.000 . . . . . . A 48 GLN N . 34528 1 597 . 1 . 1 51 51 GLN NE2 N 15 112.092 0.001 . . . . . . A 48 GLN NE2 . 34528 1 598 . 1 . 1 52 52 GLY H H 1 8.223 0.000 . . . . . . A 49 GLY H . 34528 1 599 . 1 . 1 52 52 GLY HA2 H 1 3.962 0.000 . . . . . . A 49 GLY HA2 . 34528 1 600 . 1 . 1 52 52 GLY HA3 H 1 3.962 0.000 . . . . . . A 49 GLY HA3 . 34528 1 601 . 1 . 1 52 52 GLY CA C 13 45.917 0.000 . . . . . . A 49 GLY CA . 34528 1 602 . 1 . 1 52 52 GLY N N 15 108.394 0.000 . . . . . . A 49 GLY N . 34528 1 603 . 1 . 1 53 53 LYS H H 1 8.247 0.000 . . . . . . A 50 LYS H . 34528 1 604 . 1 . 1 53 53 LYS HA H 1 4.312 0.000 . . . . . . A 50 LYS HA . 34528 1 605 . 1 . 1 53 53 LYS HB2 H 1 1.792 0.000 . . . . . . A 50 LYS HB2 . 34528 1 606 . 1 . 1 53 53 LYS HB3 H 1 1.886 0.000 . . . . . . A 50 LYS HB3 . 34528 1 607 . 1 . 1 53 53 LYS HG2 H 1 1.419 0.000 . . . . . . A 50 LYS HG2 . 34528 1 608 . 1 . 1 53 53 LYS HG3 H 1 1.474 0.000 . . . . . . A 50 LYS HG3 . 34528 1 609 . 1 . 1 53 53 LYS HD2 H 1 1.698 0.000 . . . . . . A 50 LYS HD2 . 34528 1 610 . 1 . 1 53 53 LYS HD3 H 1 1.698 0.000 . . . . . . A 50 LYS HD3 . 34528 1 611 . 1 . 1 53 53 LYS HE2 H 1 3.004 0.000 . . . . . . A 50 LYS HE2 . 34528 1 612 . 1 . 1 53 53 LYS HE3 H 1 3.004 0.000 . . . . . . A 50 LYS HE3 . 34528 1 613 . 1 . 1 53 53 LYS CA C 13 56.537 0.000 . . . . . . A 50 LYS CA . 34528 1 614 . 1 . 1 53 53 LYS CB C 13 32.603 0.001 . . . . . . A 50 LYS CB . 34528 1 615 . 1 . 1 53 53 LYS CG C 13 24.906 0.001 . . . . . . A 50 LYS CG . 34528 1 616 . 1 . 1 53 53 LYS CD C 13 29.011 0.000 . . . . . . A 50 LYS CD . 34528 1 617 . 1 . 1 53 53 LYS CE C 13 41.853 0.000 . . . . . . A 50 LYS CE . 34528 1 618 . 1 . 1 53 53 LYS N N 15 120.645 0.000 . . . . . . A 50 LYS N . 34528 1 619 . 1 . 1 54 54 ARG H H 1 8.333 0.000 . . . . . . A 51 ARG H . 34528 1 620 . 1 . 1 54 54 ARG HA H 1 4.419 0.000 . . . . . . A 51 ARG HA . 34528 1 621 . 1 . 1 54 54 ARG HB2 H 1 1.813 0.000 . . . . . . A 51 ARG HB2 . 34528 1 622 . 1 . 1 54 54 ARG HB3 H 1 1.941 0.000 . . . . . . A 51 ARG HB3 . 34528 1 623 . 1 . 1 54 54 ARG HG2 H 1 1.648 0.000 . . . . . . A 51 ARG HG2 . 34528 1 624 . 1 . 1 54 54 ARG HG3 H 1 1.648 0.000 . . . . . . A 51 ARG HG3 . 34528 1 625 . 1 . 1 54 54 ARG HD2 H 1 3.214 0.000 . . . . . . A 51 ARG HD2 . 34528 1 626 . 1 . 1 54 54 ARG HD3 H 1 3.214 0.000 . . . . . . A 51 ARG HD3 . 34528 1 627 . 1 . 1 54 54 ARG CA C 13 56.051 0.000 . . . . . . A 51 ARG CA . 34528 1 628 . 1 . 1 54 54 ARG CB C 13 30.855 0.004 . . . . . . A 51 ARG CB . 34528 1 629 . 1 . 1 54 54 ARG CG C 13 27.218 0.000 . . . . . . A 51 ARG CG . 34528 1 630 . 1 . 1 54 54 ARG CD C 13 43.333 0.000 . . . . . . A 51 ARG CD . 34528 1 631 . 1 . 1 54 54 ARG N N 15 120.940 0.000 . . . . . . A 51 ARG N . 34528 1 632 . 1 . 1 55 55 SER H H 1 8.200 0.000 . . . . . . A 52 SER H . 34528 1 633 . 1 . 1 55 55 SER HA H 1 4.534 0.000 . . . . . . A 52 SER HA . 34528 1 634 . 1 . 1 55 55 SER HB2 H 1 3.792 0.000 . . . . . . A 52 SER HB2 . 34528 1 635 . 1 . 1 55 55 SER HB3 H 1 3.838 0.000 . . . . . . A 52 SER HB3 . 34528 1 636 . 1 . 1 55 55 SER CA C 13 57.726 0.000 . . . . . . A 52 SER CA . 34528 1 637 . 1 . 1 55 55 SER CB C 13 64.130 0.000 . . . . . . A 52 SER CB . 34528 1 638 . 1 . 1 55 55 SER N N 15 116.735 0.000 . . . . . . A 52 SER N . 34528 1 639 . 1 . 1 56 56 VAL H H 1 8.472 0.000 . . . . . . A 53 VAL H . 34528 1 640 . 1 . 1 56 56 VAL HA H 1 4.323 0.000 . . . . . . A 53 VAL HA . 34528 1 641 . 1 . 1 56 56 VAL HB H 1 2.055 0.000 . . . . . . A 53 VAL HB . 34528 1 642 . 1 . 1 56 56 VAL HG11 H 1 1.002 0.000 . . . . . . A 53 VAL HG11 . 34528 1 643 . 1 . 1 56 56 VAL HG12 H 1 1.002 0.000 . . . . . . A 53 VAL HG12 . 34528 1 644 . 1 . 1 56 56 VAL HG13 H 1 1.002 0.000 . . . . . . A 53 VAL HG13 . 34528 1 645 . 1 . 1 56 56 VAL HG21 H 1 1.002 0.000 . . . . . . A 53 VAL HG21 . 34528 1 646 . 1 . 1 56 56 VAL HG22 H 1 1.002 0.000 . . . . . . A 53 VAL HG22 . 34528 1 647 . 1 . 1 56 56 VAL HG23 H 1 1.002 0.000 . . . . . . A 53 VAL HG23 . 34528 1 648 . 1 . 1 56 56 VAL CA C 13 60.308 0.000 . . . . . . A 53 VAL CA . 34528 1 649 . 1 . 1 56 56 VAL CB C 13 32.521 0.000 . . . . . . A 53 VAL CB . 34528 1 650 . 1 . 1 56 56 VAL CG1 C 13 20.886 0.000 . . . . . . A 53 VAL CG1 . 34528 1 651 . 1 . 1 56 56 VAL CG2 C 13 20.886 0.000 . . . . . . A 53 VAL CG2 . 34528 1 652 . 1 . 1 56 56 VAL N N 15 124.479 0.000 . . . . . . A 53 VAL N . 34528 1 653 . 1 . 1 57 57 PRO HA H 1 4.450 0.000 . . . . . . A 54 PRO HA . 34528 1 654 . 1 . 1 57 57 PRO HB2 H 1 2.015 0.000 . . . . . . A 54 PRO HB2 . 34528 1 655 . 1 . 1 57 57 PRO HB3 H 1 2.092 0.000 . . . . . . A 54 PRO HB3 . 34528 1 656 . 1 . 1 57 57 PRO HG2 H 1 1.905 0.000 . . . . . . A 54 PRO HG2 . 34528 1 657 . 1 . 1 57 57 PRO HG3 H 1 2.075 0.000 . . . . . . A 54 PRO HG3 . 34528 1 658 . 1 . 1 57 57 PRO HD2 H 1 3.722 0.000 . . . . . . A 54 PRO HD2 . 34528 1 659 . 1 . 1 57 57 PRO HD3 H 1 3.916 0.000 . . . . . . A 54 PRO HD3 . 34528 1 660 . 1 . 1 57 57 PRO CA C 13 62.898 0.000 . . . . . . A 54 PRO CA . 34528 1 661 . 1 . 1 57 57 PRO CB C 13 32.344 0.006 . . . . . . A 54 PRO CB . 34528 1 662 . 1 . 1 57 57 PRO CG C 13 27.425 0.005 . . . . . . A 54 PRO CG . 34528 1 663 . 1 . 1 57 57 PRO CD C 13 51.048 0.007 . . . . . . A 54 PRO CD . 34528 1 664 . 1 . 1 58 58 SER H H 1 9.007 0.000 . . . . . . A 55 SER H . 34528 1 665 . 1 . 1 58 58 SER HA H 1 4.384 0.000 . . . . . . A 55 SER HA . 34528 1 666 . 1 . 1 58 58 SER HB2 H 1 4.056 0.000 . . . . . . A 55 SER HB2 . 34528 1 667 . 1 . 1 58 58 SER HB3 H 1 4.311 0.000 . . . . . . A 55 SER HB3 . 34528 1 668 . 1 . 1 58 58 SER CA C 13 58.068 0.000 . . . . . . A 55 SER CA . 34528 1 669 . 1 . 1 58 58 SER CB C 13 64.102 0.004 . . . . . . A 55 SER CB . 34528 1 670 . 1 . 1 58 58 SER N N 15 119.644 0.000 . . . . . . A 55 SER N . 34528 1 671 . 1 . 1 59 59 GLU H H 1 9.102 0.000 . . . . . . A 56 GLU H . 34528 1 672 . 1 . 1 59 59 GLU HA H 1 4.150 0.000 . . . . . . A 56 GLU HA . 34528 1 673 . 1 . 1 59 59 GLU HB2 H 1 2.106 0.000 . . . . . . A 56 GLU HB2 . 34528 1 674 . 1 . 1 59 59 GLU HB3 H 1 2.106 0.000 . . . . . . A 56 GLU HB3 . 34528 1 675 . 1 . 1 59 59 GLU HG2 H 1 2.288 0.000 . . . . . . A 56 GLU HG2 . 34528 1 676 . 1 . 1 59 59 GLU HG3 H 1 2.375 0.000 . . . . . . A 56 GLU HG3 . 34528 1 677 . 1 . 1 59 59 GLU CA C 13 59.758 0.000 . . . . . . A 56 GLU CA . 34528 1 678 . 1 . 1 59 59 GLU CB C 13 29.187 0.000 . . . . . . A 56 GLU CB . 34528 1 679 . 1 . 1 59 59 GLU CG C 13 36.370 0.005 . . . . . . A 56 GLU CG . 34528 1 680 . 1 . 1 59 59 GLU N N 15 123.266 0.000 . . . . . . A 56 GLU N . 34528 1 681 . 1 . 1 60 60 LYS H H 1 8.280 0.000 . . . . . . A 57 LYS H . 34528 1 682 . 1 . 1 60 60 LYS HA H 1 4.033 0.000 . . . . . . A 57 LYS HA . 34528 1 683 . 1 . 1 60 60 LYS HB2 H 1 1.777 0.000 . . . . . . A 57 LYS HB2 . 34528 1 684 . 1 . 1 60 60 LYS HB3 H 1 1.848 0.000 . . . . . . A 57 LYS HB3 . 34528 1 685 . 1 . 1 60 60 LYS HG2 H 1 1.476 0.000 . . . . . . A 57 LYS HG2 . 34528 1 686 . 1 . 1 60 60 LYS HG3 H 1 1.642 0.000 . . . . . . A 57 LYS HG3 . 34528 1 687 . 1 . 1 60 60 LYS HD2 H 1 1.732 0.000 . . . . . . A 57 LYS HD2 . 34528 1 688 . 1 . 1 60 60 LYS HD3 H 1 1.732 0.000 . . . . . . A 57 LYS HD3 . 34528 1 689 . 1 . 1 60 60 LYS HE2 H 1 3.001 0.000 . . . . . . A 57 LYS HE2 . 34528 1 690 . 1 . 1 60 60 LYS HE3 H 1 3.001 0.000 . . . . . . A 57 LYS HE3 . 34528 1 691 . 1 . 1 60 60 LYS CA C 13 59.732 0.000 . . . . . . A 57 LYS CA . 34528 1 692 . 1 . 1 60 60 LYS CB C 13 32.666 0.005 . . . . . . A 57 LYS CB . 34528 1 693 . 1 . 1 60 60 LYS CG C 13 25.849 0.002 . . . . . . A 57 LYS CG . 34528 1 694 . 1 . 1 60 60 LYS CD C 13 29.042 0.000 . . . . . . A 57 LYS CD . 34528 1 695 . 1 . 1 60 60 LYS CE C 13 41.757 0.000 . . . . . . A 57 LYS CE . 34528 1 696 . 1 . 1 60 60 LYS N N 15 119.250 0.000 . . . . . . A 57 LYS N . 34528 1 697 . 1 . 1 61 61 LEU H H 1 8.417 0.000 . . . . . . A 58 LEU H . 34528 1 698 . 1 . 1 61 61 LEU HA H 1 4.129 0.000 . . . . . . A 58 LEU HA . 34528 1 699 . 1 . 1 61 61 LEU HB2 H 1 1.560 0.000 . . . . . . A 58 LEU HB2 . 34528 1 700 . 1 . 1 61 61 LEU HB3 H 1 2.038 0.000 . . . . . . A 58 LEU HB3 . 34528 1 701 . 1 . 1 61 61 LEU HG H 1 1.576 0.000 . . . . . . A 58 LEU HG . 34528 1 702 . 1 . 1 61 61 LEU HD11 H 1 0.878 0.000 . . . . . . A 58 LEU HD11 . 34528 1 703 . 1 . 1 61 61 LEU HD12 H 1 0.878 0.000 . . . . . . A 58 LEU HD12 . 34528 1 704 . 1 . 1 61 61 LEU HD13 H 1 0.878 0.000 . . . . . . A 58 LEU HD13 . 34528 1 705 . 1 . 1 61 61 LEU HD21 H 1 0.914 0.000 . . . . . . A 58 LEU HD21 . 34528 1 706 . 1 . 1 61 61 LEU HD22 H 1 0.914 0.000 . . . . . . A 58 LEU HD22 . 34528 1 707 . 1 . 1 61 61 LEU HD23 H 1 0.914 0.000 . . . . . . A 58 LEU HD23 . 34528 1 708 . 1 . 1 61 61 LEU CA C 13 58.028 0.000 . . . . . . A 58 LEU CA . 34528 1 709 . 1 . 1 61 61 LEU CB C 13 40.403 0.003 . . . . . . A 58 LEU CB . 34528 1 710 . 1 . 1 61 61 LEU CG C 13 27.594 0.000 . . . . . . A 58 LEU CG . 34528 1 711 . 1 . 1 61 61 LEU CD1 C 13 24.333 0.000 . . . . . . A 58 LEU CD1 . 34528 1 712 . 1 . 1 61 61 LEU CD2 C 13 26.385 0.000 . . . . . . A 58 LEU CD2 . 34528 1 713 . 1 . 1 61 61 LEU N N 15 123.012 0.000 . . . . . . A 58 LEU N . 34528 1 714 . 1 . 1 62 62 THR H H 1 8.776 0.000 . . . . . . A 59 THR H . 34528 1 715 . 1 . 1 62 62 THR HA H 1 3.829 0.000 . . . . . . A 59 THR HA . 34528 1 716 . 1 . 1 62 62 THR HB H 1 4.335 0.000 . . . . . . A 59 THR HB . 34528 1 717 . 1 . 1 62 62 THR HG21 H 1 1.232 0.000 . . . . . . A 59 THR HG21 . 34528 1 718 . 1 . 1 62 62 THR HG22 H 1 1.232 0.000 . . . . . . A 59 THR HG22 . 34528 1 719 . 1 . 1 62 62 THR HG23 H 1 1.232 0.000 . . . . . . A 59 THR HG23 . 34528 1 720 . 1 . 1 62 62 THR CA C 13 67.426 0.000 . . . . . . A 59 THR CA . 34528 1 721 . 1 . 1 62 62 THR CB C 13 68.337 0.000 . . . . . . A 59 THR CB . 34528 1 722 . 1 . 1 62 62 THR CG2 C 13 22.012 0.000 . . . . . . A 59 THR CG2 . 34528 1 723 . 1 . 1 62 62 THR N N 15 118.459 0.000 . . . . . . A 59 THR N . 34528 1 724 . 1 . 1 63 63 THR H H 1 8.467 0.000 . . . . . . A 60 THR H . 34528 1 725 . 1 . 1 63 63 THR HA H 1 4.003 0.000 . . . . . . A 60 THR HA . 34528 1 726 . 1 . 1 63 63 THR HB H 1 4.267 0.000 . . . . . . A 60 THR HB . 34528 1 727 . 1 . 1 63 63 THR HG21 H 1 1.279 0.000 . . . . . . A 60 THR HG21 . 34528 1 728 . 1 . 1 63 63 THR HG22 H 1 1.279 0.000 . . . . . . A 60 THR HG22 . 34528 1 729 . 1 . 1 63 63 THR HG23 H 1 1.279 0.000 . . . . . . A 60 THR HG23 . 34528 1 730 . 1 . 1 63 63 THR CA C 13 66.981 0.000 . . . . . . A 60 THR CA . 34528 1 731 . 1 . 1 63 63 THR CB C 13 68.445 0.000 . . . . . . A 60 THR CB . 34528 1 732 . 1 . 1 63 63 THR CG2 C 13 21.692 0.000 . . . . . . A 60 THR CG2 . 34528 1 733 . 1 . 1 63 63 THR N N 15 118.700 0.000 . . . . . . A 60 THR N . 34528 1 734 . 1 . 1 64 64 ALA H H 1 8.033 0.000 . . . . . . A 61 ALA H . 34528 1 735 . 1 . 1 64 64 ALA HA H 1 4.161 0.000 . . . . . . A 61 ALA HA . 34528 1 736 . 1 . 1 64 64 ALA HB1 H 1 1.445 0.000 . . . . . . A 61 ALA HB1 . 34528 1 737 . 1 . 1 64 64 ALA HB2 H 1 1.445 0.000 . . . . . . A 61 ALA HB2 . 34528 1 738 . 1 . 1 64 64 ALA HB3 H 1 1.445 0.000 . . . . . . A 61 ALA HB3 . 34528 1 739 . 1 . 1 64 64 ALA CA C 13 55.652 0.000 . . . . . . A 61 ALA CA . 34528 1 740 . 1 . 1 64 64 ALA CB C 13 18.665 0.000 . . . . . . A 61 ALA CB . 34528 1 741 . 1 . 1 64 64 ALA N N 15 125.032 0.000 . . . . . . A 61 ALA N . 34528 1 742 . 1 . 1 65 65 MET H H 1 9.006 0.000 . . . . . . A 62 MET H . 34528 1 743 . 1 . 1 65 65 MET HA H 1 4.138 0.000 . . . . . . A 62 MET HA . 34528 1 744 . 1 . 1 65 65 MET HB2 H 1 2.061 0.000 . . . . . . A 62 MET HB2 . 34528 1 745 . 1 . 1 65 65 MET HB3 H 1 2.061 0.000 . . . . . . A 62 MET HB3 . 34528 1 746 . 1 . 1 65 65 MET HG2 H 1 2.392 0.000 . . . . . . A 62 MET HG2 . 34528 1 747 . 1 . 1 65 65 MET HG3 H 1 2.776 0.000 . . . . . . A 62 MET HG3 . 34528 1 748 . 1 . 1 65 65 MET HE1 H 1 2.044 0.000 . . . . . . A 62 MET HE1 . 34528 1 749 . 1 . 1 65 65 MET HE2 H 1 2.044 0.000 . . . . . . A 62 MET HE2 . 34528 1 750 . 1 . 1 65 65 MET HE3 H 1 2.044 0.000 . . . . . . A 62 MET HE3 . 34528 1 751 . 1 . 1 65 65 MET CA C 13 59.730 0.000 . . . . . . A 62 MET CA . 34528 1 752 . 1 . 1 65 65 MET CB C 13 32.671 0.000 . . . . . . A 62 MET CB . 34528 1 753 . 1 . 1 65 65 MET CG C 13 33.466 0.000 . . . . . . A 62 MET CG . 34528 1 754 . 1 . 1 65 65 MET CE C 13 17.101 0.000 . . . . . . A 62 MET CE . 34528 1 755 . 1 . 1 65 65 MET N N 15 118.920 0.000 . . . . . . A 62 MET N . 34528 1 756 . 1 . 1 66 66 ASN H H 1 8.480 0.000 . . . . . . A 63 ASN H . 34528 1 757 . 1 . 1 66 66 ASN HA H 1 4.628 0.000 . . . . . . A 63 ASN HA . 34528 1 758 . 1 . 1 66 66 ASN HB2 H 1 2.876 0.000 . . . . . . A 63 ASN HB2 . 34528 1 759 . 1 . 1 66 66 ASN HB3 H 1 3.100 0.000 . . . . . . A 63 ASN HB3 . 34528 1 760 . 1 . 1 66 66 ASN HD21 H 1 6.973 0.000 . . . . . . A 63 ASN HD21 . 34528 1 761 . 1 . 1 66 66 ASN HD22 H 1 7.678 0.000 . . . . . . A 63 ASN HD22 . 34528 1 762 . 1 . 1 66 66 ASN CA C 13 56.055 0.000 . . . . . . A 63 ASN CA . 34528 1 763 . 1 . 1 66 66 ASN CB C 13 37.457 0.004 . . . . . . A 63 ASN CB . 34528 1 764 . 1 . 1 66 66 ASN N N 15 119.843 0.000 . . . . . . A 63 ASN N . 34528 1 765 . 1 . 1 66 66 ASN ND2 N 15 111.792 0.008 . . . . . . A 63 ASN ND2 . 34528 1 766 . 1 . 1 67 67 ARG H H 1 8.453 0.000 . . . . . . A 64 ARG H . 34528 1 767 . 1 . 1 67 67 ARG HA H 1 4.234 0.000 . . . . . . A 64 ARG HA . 34528 1 768 . 1 . 1 67 67 ARG HB2 H 1 1.996 0.000 . . . . . . A 64 ARG HB2 . 34528 1 769 . 1 . 1 67 67 ARG HB3 H 1 1.996 0.000 . . . . . . A 64 ARG HB3 . 34528 1 770 . 1 . 1 67 67 ARG HG2 H 1 1.732 0.000 . . . . . . A 64 ARG HG2 . 34528 1 771 . 1 . 1 67 67 ARG HG3 H 1 1.999 0.000 . . . . . . A 64 ARG HG3 . 34528 1 772 . 1 . 1 67 67 ARG HD2 H 1 3.269 0.000 . . . . . . A 64 ARG HD2 . 34528 1 773 . 1 . 1 67 67 ARG HD3 H 1 3.269 0.000 . . . . . . A 64 ARG HD3 . 34528 1 774 . 1 . 1 67 67 ARG CA C 13 59.691 0.000 . . . . . . A 64 ARG CA . 34528 1 775 . 1 . 1 67 67 ARG CB C 13 30.563 0.000 . . . . . . A 64 ARG CB . 34528 1 776 . 1 . 1 67 67 ARG CG C 13 28.217 0.016 . . . . . . A 64 ARG CG . 34528 1 777 . 1 . 1 67 67 ARG CD C 13 43.709 0.000 . . . . . . A 64 ARG CD . 34528 1 778 . 1 . 1 67 67 ARG N N 15 122.923 0.000 . . . . . . A 64 ARG N . 34528 1 779 . 1 . 1 68 68 PHE H H 1 8.587 0.000 . . . . . . A 65 PHE H . 34528 1 780 . 1 . 1 68 68 PHE HA H 1 4.536 0.000 . . . . . . A 65 PHE HA . 34528 1 781 . 1 . 1 68 68 PHE HB2 H 1 3.322 0.000 . . . . . . A 65 PHE HB2 . 34528 1 782 . 1 . 1 68 68 PHE HB3 H 1 3.434 0.000 . . . . . . A 65 PHE HB3 . 34528 1 783 . 1 . 1 68 68 PHE HD1 H 1 7.230 0.000 . . . . . . A 65 PHE HD1 . 34528 1 784 . 1 . 1 68 68 PHE HD2 H 1 7.230 0.000 . . . . . . A 65 PHE HD2 . 34528 1 785 . 1 . 1 68 68 PHE HE1 H 1 7.230 0.000 . . . . . . A 65 PHE HE1 . 34528 1 786 . 1 . 1 68 68 PHE HE2 H 1 7.230 0.000 . . . . . . A 65 PHE HE2 . 34528 1 787 . 1 . 1 68 68 PHE HZ H 1 7.137 0.000 . . . . . . A 65 PHE HZ . 34528 1 788 . 1 . 1 68 68 PHE CA C 13 60.312 0.000 . . . . . . A 65 PHE CA . 34528 1 789 . 1 . 1 68 68 PHE CB C 13 39.362 0.021 . . . . . . A 65 PHE CB . 34528 1 790 . 1 . 1 68 68 PHE CD1 C 13 131.181 0.000 . . . . . . A 65 PHE CD1 . 34528 1 791 . 1 . 1 68 68 PHE CD2 C 13 131.181 0.000 . . . . . . A 65 PHE CD2 . 34528 1 792 . 1 . 1 68 68 PHE CE1 C 13 131.181 0.000 . . . . . . A 65 PHE CE1 . 34528 1 793 . 1 . 1 68 68 PHE CE2 C 13 131.181 0.000 . . . . . . A 65 PHE CE2 . 34528 1 794 . 1 . 1 68 68 PHE CZ C 13 129.684 0.000 . . . . . . A 65 PHE CZ . 34528 1 795 . 1 . 1 68 68 PHE N N 15 123.161 0.000 . . . . . . A 65 PHE N . 34528 1 796 . 1 . 1 69 69 LYS H H 1 8.820 0.000 . . . . . . A 66 LYS H . 34528 1 797 . 1 . 1 69 69 LYS HA H 1 3.593 0.000 . . . . . . A 66 LYS HA . 34528 1 798 . 1 . 1 69 69 LYS HB2 H 1 1.876 0.000 . . . . . . A 66 LYS HB2 . 34528 1 799 . 1 . 1 69 69 LYS HB3 H 1 2.176 0.000 . . . . . . A 66 LYS HB3 . 34528 1 800 . 1 . 1 69 69 LYS HG2 H 1 1.280 0.000 . . . . . . A 66 LYS HG2 . 34528 1 801 . 1 . 1 69 69 LYS HG3 H 1 1.416 0.000 . . . . . . A 66 LYS HG3 . 34528 1 802 . 1 . 1 69 69 LYS HE2 H 1 2.888 0.000 . . . . . . A 66 LYS HE2 . 34528 1 803 . 1 . 1 69 69 LYS HE3 H 1 2.888 0.000 . . . . . . A 66 LYS HE3 . 34528 1 804 . 1 . 1 69 69 LYS CA C 13 60.631 0.000 . . . . . . A 66 LYS CA . 34528 1 805 . 1 . 1 69 69 LYS CB C 13 32.290 0.000 . . . . . . A 66 LYS CB . 34528 1 806 . 1 . 1 69 69 LYS CG C 13 24.823 0.005 . . . . . . A 66 LYS CG . 34528 1 807 . 1 . 1 69 69 LYS CE C 13 41.496 0.000 . . . . . . A 66 LYS CE . 34528 1 808 . 1 . 1 69 69 LYS N N 15 120.301 0.000 . . . . . . A 66 LYS N . 34528 1 809 . 1 . 1 70 70 ALA H H 1 7.955 0.000 . . . . . . A 67 ALA H . 34528 1 810 . 1 . 1 70 70 ALA HA H 1 4.266 0.000 . . . . . . A 67 ALA HA . 34528 1 811 . 1 . 1 70 70 ALA HB1 H 1 1.544 0.000 . . . . . . A 67 ALA HB1 . 34528 1 812 . 1 . 1 70 70 ALA HB2 H 1 1.544 0.000 . . . . . . A 67 ALA HB2 . 34528 1 813 . 1 . 1 70 70 ALA HB3 H 1 1.544 0.000 . . . . . . A 67 ALA HB3 . 34528 1 814 . 1 . 1 70 70 ALA CA C 13 54.940 0.000 . . . . . . A 67 ALA CA . 34528 1 815 . 1 . 1 70 70 ALA CB C 13 17.839 0.000 . . . . . . A 67 ALA CB . 34528 1 816 . 1 . 1 70 70 ALA N N 15 119.035 0.000 . . . . . . A 67 ALA N . 34528 1 817 . 1 . 1 71 71 ALA H H 1 7.966 0.000 . . . . . . A 68 ALA H . 34528 1 818 . 1 . 1 71 71 ALA HA H 1 4.211 0.000 . . . . . . A 68 ALA HA . 34528 1 819 . 1 . 1 71 71 ALA HB1 H 1 1.557 0.000 . . . . . . A 68 ALA HB1 . 34528 1 820 . 1 . 1 71 71 ALA HB2 H 1 1.557 0.000 . . . . . . A 68 ALA HB2 . 34528 1 821 . 1 . 1 71 71 ALA HB3 H 1 1.557 0.000 . . . . . . A 68 ALA HB3 . 34528 1 822 . 1 . 1 71 71 ALA CA C 13 55.085 0.000 . . . . . . A 68 ALA CA . 34528 1 823 . 1 . 1 71 71 ALA CB C 13 17.851 0.000 . . . . . . A 68 ALA CB . 34528 1 824 . 1 . 1 71 71 ALA N N 15 122.267 0.000 . . . . . . A 68 ALA N . 34528 1 825 . 1 . 1 72 72 LEU H H 1 8.196 0.000 . . . . . . A 69 LEU H . 34528 1 826 . 1 . 1 72 72 LEU HA H 1 3.871 0.000 . . . . . . A 69 LEU HA . 34528 1 827 . 1 . 1 72 72 LEU HB2 H 1 1.095 0.000 . . . . . . A 69 LEU HB2 . 34528 1 828 . 1 . 1 72 72 LEU HB3 H 1 2.041 0.000 . . . . . . A 69 LEU HB3 . 34528 1 829 . 1 . 1 72 72 LEU HG H 1 1.173 0.000 . . . . . . A 69 LEU HG . 34528 1 830 . 1 . 1 72 72 LEU HD11 H 1 0.382 0.000 . . . . . . A 69 LEU HD11 . 34528 1 831 . 1 . 1 72 72 LEU HD12 H 1 0.382 0.000 . . . . . . A 69 LEU HD12 . 34528 1 832 . 1 . 1 72 72 LEU HD13 H 1 0.382 0.000 . . . . . . A 69 LEU HD13 . 34528 1 833 . 1 . 1 72 72 LEU HD21 H 1 0.543 0.000 . . . . . . A 69 LEU HD21 . 34528 1 834 . 1 . 1 72 72 LEU HD22 H 1 0.543 0.000 . . . . . . A 69 LEU HD22 . 34528 1 835 . 1 . 1 72 72 LEU HD23 H 1 0.543 0.000 . . . . . . A 69 LEU HD23 . 34528 1 836 . 1 . 1 72 72 LEU CA C 13 57.575 0.000 . . . . . . A 69 LEU CA . 34528 1 837 . 1 . 1 72 72 LEU CB C 13 41.459 0.045 . . . . . . A 69 LEU CB . 34528 1 838 . 1 . 1 72 72 LEU CG C 13 25.992 0.000 . . . . . . A 69 LEU CG . 34528 1 839 . 1 . 1 72 72 LEU CD1 C 13 27.178 0.000 . . . . . . A 69 LEU CD1 . 34528 1 840 . 1 . 1 72 72 LEU CD2 C 13 23.319 0.000 . . . . . . A 69 LEU CD2 . 34528 1 841 . 1 . 1 72 72 LEU N N 15 118.999 0.000 . . . . . . A 69 LEU N . 34528 1 842 . 1 . 1 73 73 GLU H H 1 8.689 0.000 . . . . . . A 70 GLU H . 34528 1 843 . 1 . 1 73 73 GLU HA H 1 3.949 0.000 . . . . . . A 70 GLU HA . 34528 1 844 . 1 . 1 73 73 GLU HB2 H 1 1.995 0.000 . . . . . . A 70 GLU HB2 . 34528 1 845 . 1 . 1 73 73 GLU HB3 H 1 2.216 0.000 . . . . . . A 70 GLU HB3 . 34528 1 846 . 1 . 1 73 73 GLU HG2 H 1 2.217 0.000 . . . . . . A 70 GLU HG2 . 34528 1 847 . 1 . 1 73 73 GLU HG3 H 1 2.502 0.000 . . . . . . A 70 GLU HG3 . 34528 1 848 . 1 . 1 73 73 GLU CA C 13 59.882 0.000 . . . . . . A 70 GLU CA . 34528 1 849 . 1 . 1 73 73 GLU CB C 13 29.048 0.007 . . . . . . A 70 GLU CB . 34528 1 850 . 1 . 1 73 73 GLU CG C 13 37.248 0.005 . . . . . . A 70 GLU CG . 34528 1 851 . 1 . 1 73 73 GLU N N 15 120.550 0.000 . . . . . . A 70 GLU N . 34528 1 852 . 1 . 1 74 74 GLU H H 1 8.277 0.000 . . . . . . A 71 GLU H . 34528 1 853 . 1 . 1 74 74 GLU HA H 1 4.077 0.000 . . . . . . A 71 GLU HA . 34528 1 854 . 1 . 1 74 74 GLU HB2 H 1 2.105 0.000 . . . . . . A 71 GLU HB2 . 34528 1 855 . 1 . 1 74 74 GLU HB3 H 1 2.217 0.000 . . . . . . A 71 GLU HB3 . 34528 1 856 . 1 . 1 74 74 GLU HG2 H 1 2.099 0.000 . . . . . . A 71 GLU HG2 . 34528 1 857 . 1 . 1 74 74 GLU HG3 H 1 2.099 0.000 . . . . . . A 71 GLU HG3 . 34528 1 858 . 1 . 1 74 74 GLU CA C 13 59.594 0.000 . . . . . . A 71 GLU CA . 34528 1 859 . 1 . 1 74 74 GLU CB C 13 29.294 0.000 . . . . . . A 71 GLU CB . 34528 1 860 . 1 . 1 74 74 GLU CG C 13 36.417 0.000 . . . . . . A 71 GLU CG . 34528 1 861 . 1 . 1 74 74 GLU N N 15 122.174 0.000 . . . . . . A 71 GLU N . 34528 1 862 . 1 . 1 75 75 ALA H H 1 8.450 0.000 . . . . . . A 72 ALA H . 34528 1 863 . 1 . 1 75 75 ALA HA H 1 3.920 0.000 . . . . . . A 72 ALA HA . 34528 1 864 . 1 . 1 75 75 ALA HB1 H 1 1.436 0.000 . . . . . . A 72 ALA HB1 . 34528 1 865 . 1 . 1 75 75 ALA HB2 H 1 1.436 0.000 . . . . . . A 72 ALA HB2 . 34528 1 866 . 1 . 1 75 75 ALA HB3 H 1 1.436 0.000 . . . . . . A 72 ALA HB3 . 34528 1 867 . 1 . 1 75 75 ALA CA C 13 55.869 0.000 . . . . . . A 72 ALA CA . 34528 1 868 . 1 . 1 75 75 ALA CB C 13 17.142 0.000 . . . . . . A 72 ALA CB . 34528 1 869 . 1 . 1 75 75 ALA N N 15 123.029 0.000 . . . . . . A 72 ALA N . 34528 1 870 . 1 . 1 76 76 ASN H H 1 8.610 0.000 . . . . . . A 73 ASN H . 34528 1 871 . 1 . 1 76 76 ASN HA H 1 4.476 0.000 . . . . . . A 73 ASN HA . 34528 1 872 . 1 . 1 76 76 ASN HB2 H 1 2.524 0.000 . . . . . . A 73 ASN HB2 . 34528 1 873 . 1 . 1 76 76 ASN HB3 H 1 2.918 0.000 . . . . . . A 73 ASN HB3 . 34528 1 874 . 1 . 1 76 76 ASN HD21 H 1 6.442 0.000 . . . . . . A 73 ASN HD21 . 34528 1 875 . 1 . 1 76 76 ASN HD22 H 1 7.539 0.000 . . . . . . A 73 ASN HD22 . 34528 1 876 . 1 . 1 76 76 ASN CA C 13 56.211 0.000 . . . . . . A 73 ASN CA . 34528 1 877 . 1 . 1 76 76 ASN CB C 13 38.745 0.009 . . . . . . A 73 ASN CB . 34528 1 878 . 1 . 1 76 76 ASN N N 15 115.813 0.000 . . . . . . A 73 ASN N . 34528 1 879 . 1 . 1 76 76 ASN ND2 N 15 110.380 0.000 . . . . . . A 73 ASN ND2 . 34528 1 880 . 1 . 1 77 77 GLY H H 1 8.137 0.000 . . . . . . A 74 GLY H . 34528 1 881 . 1 . 1 77 77 GLY HA2 H 1 3.889 0.000 . . . . . . A 74 GLY HA2 . 34528 1 882 . 1 . 1 77 77 GLY HA3 H 1 3.964 0.000 . . . . . . A 74 GLY HA3 . 34528 1 883 . 1 . 1 77 77 GLY CA C 13 46.853 0.008 . . . . . . A 74 GLY CA . 34528 1 884 . 1 . 1 77 77 GLY N N 15 105.531 0.000 . . . . . . A 74 GLY N . 34528 1 885 . 1 . 1 78 78 GLU H H 1 8.111 0.000 . . . . . . A 75 GLU H . 34528 1 886 . 1 . 1 78 78 GLU HA H 1 3.991 0.000 . . . . . . A 75 GLU HA . 34528 1 887 . 1 . 1 78 78 GLU HG2 H 1 2.350 0.000 . . . . . . A 75 GLU HG2 . 34528 1 888 . 1 . 1 78 78 GLU HG3 H 1 2.350 0.000 . . . . . . A 75 GLU HG3 . 34528 1 889 . 1 . 1 78 78 GLU CA C 13 58.539 0.000 . . . . . . A 75 GLU CA . 34528 1 890 . 1 . 1 78 78 GLU CG C 13 36.120 0.000 . . . . . . A 75 GLU CG . 34528 1 891 . 1 . 1 78 78 GLU N N 15 123.736 0.000 . . . . . . A 75 GLU N . 34528 1 892 . 1 . 1 79 79 ILE H H 1 8.313 0.000 . . . . . . A 76 ILE H . 34528 1 893 . 1 . 1 79 79 ILE HA H 1 3.779 0.000 . . . . . . A 76 ILE HA . 34528 1 894 . 1 . 1 79 79 ILE HB H 1 2.028 0.000 . . . . . . A 76 ILE HB . 34528 1 895 . 1 . 1 79 79 ILE HG12 H 1 1.058 0.000 . . . . . . A 76 ILE HG12 . 34528 1 896 . 1 . 1 79 79 ILE HG13 H 1 1.688 0.000 . . . . . . A 76 ILE HG13 . 34528 1 897 . 1 . 1 79 79 ILE HG21 H 1 0.958 0.000 . . . . . . A 76 ILE HG21 . 34528 1 898 . 1 . 1 79 79 ILE HG22 H 1 0.958 0.000 . . . . . . A 76 ILE HG22 . 34528 1 899 . 1 . 1 79 79 ILE HG23 H 1 0.958 0.000 . . . . . . A 76 ILE HG23 . 34528 1 900 . 1 . 1 79 79 ILE HD11 H 1 0.825 0.000 . . . . . . A 76 ILE HD11 . 34528 1 901 . 1 . 1 79 79 ILE HD12 H 1 0.825 0.000 . . . . . . A 76 ILE HD12 . 34528 1 902 . 1 . 1 79 79 ILE HD13 H 1 0.825 0.000 . . . . . . A 76 ILE HD13 . 34528 1 903 . 1 . 1 79 79 ILE CA C 13 65.723 0.000 . . . . . . A 76 ILE CA . 34528 1 904 . 1 . 1 79 79 ILE CB C 13 37.926 0.000 . . . . . . A 76 ILE CB . 34528 1 905 . 1 . 1 79 79 ILE CG1 C 13 29.264 0.002 . . . . . . A 76 ILE CG1 . 34528 1 906 . 1 . 1 79 79 ILE CG2 C 13 18.046 0.000 . . . . . . A 76 ILE CG2 . 34528 1 907 . 1 . 1 79 79 ILE CD1 C 13 16.800 0.000 . . . . . . A 76 ILE CD1 . 34528 1 908 . 1 . 1 79 79 ILE N N 15 119.970 0.000 . . . . . . A 76 ILE N . 34528 1 909 . 1 . 1 80 80 GLU H H 1 7.993 0.000 . . . . . . A 77 GLU H . 34528 1 910 . 1 . 1 80 80 GLU HA H 1 3.931 0.000 . . . . . . A 77 GLU HA . 34528 1 911 . 1 . 1 80 80 GLU HB2 H 1 2.094 0.000 . . . . . . A 77 GLU HB2 . 34528 1 912 . 1 . 1 80 80 GLU HB3 H 1 2.094 0.000 . . . . . . A 77 GLU HB3 . 34528 1 913 . 1 . 1 80 80 GLU HG2 H 1 2.251 0.000 . . . . . . A 77 GLU HG2 . 34528 1 914 . 1 . 1 80 80 GLU HG3 H 1 2.251 0.000 . . . . . . A 77 GLU HG3 . 34528 1 915 . 1 . 1 80 80 GLU CA C 13 59.691 0.000 . . . . . . A 77 GLU CA . 34528 1 916 . 1 . 1 80 80 GLU CB C 13 29.273 0.000 . . . . . . A 77 GLU CB . 34528 1 917 . 1 . 1 80 80 GLU CG C 13 35.567 0.000 . . . . . . A 77 GLU CG . 34528 1 918 . 1 . 1 80 80 GLU N N 15 119.518 0.000 . . . . . . A 77 GLU N . 34528 1 919 . 1 . 1 81 81 LYS H H 1 7.810 0.000 . . . . . . A 78 LYS H . 34528 1 920 . 1 . 1 81 81 LYS HA H 1 3.937 0.000 . . . . . . A 78 LYS HA . 34528 1 921 . 1 . 1 81 81 LYS HB2 H 1 1.504 0.000 . . . . . . A 78 LYS HB2 . 34528 1 922 . 1 . 1 81 81 LYS HB3 H 1 1.628 0.000 . . . . . . A 78 LYS HB3 . 34528 1 923 . 1 . 1 81 81 LYS HG2 H 1 0.779 0.000 . . . . . . A 78 LYS HG2 . 34528 1 924 . 1 . 1 81 81 LYS HG3 H 1 1.310 0.000 . . . . . . A 78 LYS HG3 . 34528 1 925 . 1 . 1 81 81 LYS HD2 H 1 1.217 0.000 . . . . . . A 78 LYS HD2 . 34528 1 926 . 1 . 1 81 81 LYS HD3 H 1 1.376 0.000 . . . . . . A 78 LYS HD3 . 34528 1 927 . 1 . 1 81 81 LYS HE2 H 1 2.281 0.000 . . . . . . A 78 LYS HE2 . 34528 1 928 . 1 . 1 81 81 LYS HE3 H 1 2.472 0.000 . . . . . . A 78 LYS HE3 . 34528 1 929 . 1 . 1 81 81 LYS CA C 13 59.806 0.000 . . . . . . A 78 LYS CA . 34528 1 930 . 1 . 1 81 81 LYS CB C 13 31.988 0.001 . . . . . . A 78 LYS CB . 34528 1 931 . 1 . 1 81 81 LYS CG C 13 24.126 0.020 . . . . . . A 78 LYS CG . 34528 1 932 . 1 . 1 81 81 LYS CD C 13 29.069 0.001 . . . . . . A 78 LYS CD . 34528 1 933 . 1 . 1 81 81 LYS CE C 13 40.995 0.001 . . . . . . A 78 LYS CE . 34528 1 934 . 1 . 1 81 81 LYS N N 15 122.151 0.000 . . . . . . A 78 LYS N . 34528 1 935 . 1 . 1 82 82 PHE H H 1 8.307 0.000 . . . . . . A 79 PHE H . 34528 1 936 . 1 . 1 82 82 PHE HA H 1 4.794 0.000 . . . . . . A 79 PHE HA . 34528 1 937 . 1 . 1 82 82 PHE HB2 H 1 2.843 0.000 . . . . . . A 79 PHE HB2 . 34528 1 938 . 1 . 1 82 82 PHE HB3 H 1 3.326 0.000 . . . . . . A 79 PHE HB3 . 34528 1 939 . 1 . 1 82 82 PHE HD1 H 1 6.649 0.000 . . . . . . A 79 PHE HD1 . 34528 1 940 . 1 . 1 82 82 PHE HD2 H 1 6.649 0.000 . . . . . . A 79 PHE HD2 . 34528 1 941 . 1 . 1 82 82 PHE HE1 H 1 7.208 0.000 . . . . . . A 79 PHE HE1 . 34528 1 942 . 1 . 1 82 82 PHE HE2 H 1 7.208 0.000 . . . . . . A 79 PHE HE2 . 34528 1 943 . 1 . 1 82 82 PHE CA C 13 56.161 0.000 . . . . . . A 79 PHE CA . 34528 1 944 . 1 . 1 82 82 PHE CB C 13 36.747 0.002 . . . . . . A 79 PHE CB . 34528 1 945 . 1 . 1 82 82 PHE CD1 C 13 129.495 0.000 . . . . . . A 79 PHE CD1 . 34528 1 946 . 1 . 1 82 82 PHE CD2 C 13 129.495 0.000 . . . . . . A 79 PHE CD2 . 34528 1 947 . 1 . 1 82 82 PHE CE1 C 13 131.243 0.000 . . . . . . A 79 PHE CE1 . 34528 1 948 . 1 . 1 82 82 PHE CE2 C 13 131.243 0.000 . . . . . . A 79 PHE CE2 . 34528 1 949 . 1 . 1 82 82 PHE N N 15 115.935 0.000 . . . . . . A 79 PHE N . 34528 1 950 . 1 . 1 83 83 SER H H 1 7.775 0.000 . . . . . . A 80 SER H . 34528 1 951 . 1 . 1 83 83 SER HA H 1 4.527 0.000 . . . . . . A 80 SER HA . 34528 1 952 . 1 . 1 83 83 SER HB2 H 1 4.100 0.000 . . . . . . A 80 SER HB2 . 34528 1 953 . 1 . 1 83 83 SER HB3 H 1 4.175 0.000 . . . . . . A 80 SER HB3 . 34528 1 954 . 1 . 1 83 83 SER CA C 13 60.614 0.000 . . . . . . A 80 SER CA . 34528 1 955 . 1 . 1 83 83 SER CB C 13 63.213 0.003 . . . . . . A 80 SER CB . 34528 1 956 . 1 . 1 83 83 SER N N 15 113.737 0.000 . . . . . . A 80 SER N . 34528 1 957 . 1 . 1 84 84 ASN H H 1 7.360 0.000 . . . . . . A 81 ASN H . 34528 1 958 . 1 . 1 84 84 ASN HA H 1 5.005 0.000 . . . . . . A 81 ASN HA . 34528 1 959 . 1 . 1 84 84 ASN HB2 H 1 2.911 0.000 . . . . . . A 81 ASN HB2 . 34528 1 960 . 1 . 1 84 84 ASN HB3 H 1 3.103 0.000 . . . . . . A 81 ASN HB3 . 34528 1 961 . 1 . 1 84 84 ASN HD21 H 1 7.133 0.000 . . . . . . A 81 ASN HD21 . 34528 1 962 . 1 . 1 84 84 ASN HD22 H 1 7.828 0.000 . . . . . . A 81 ASN HD22 . 34528 1 963 . 1 . 1 84 84 ASN CA C 13 52.236 0.000 . . . . . . A 81 ASN CA . 34528 1 964 . 1 . 1 84 84 ASN CB C 13 40.077 0.001 . . . . . . A 81 ASN CB . 34528 1 965 . 1 . 1 84 84 ASN N N 15 120.551 0.000 . . . . . . A 81 ASN N . 34528 1 966 . 1 . 1 84 84 ASN ND2 N 15 113.615 0.001 . . . . . . A 81 ASN ND2 . 34528 1 967 . 1 . 1 85 85 ARG HA H 1 3.678 0.000 . . . . . . A 82 ARG HA . 34528 1 968 . 1 . 1 85 85 ARG HB2 H 1 1.818 0.000 . . . . . . A 82 ARG HB2 . 34528 1 969 . 1 . 1 85 85 ARG HB3 H 1 1.818 0.000 . . . . . . A 82 ARG HB3 . 34528 1 970 . 1 . 1 85 85 ARG HG2 H 1 1.309 0.000 . . . . . . A 82 ARG HG2 . 34528 1 971 . 1 . 1 85 85 ARG HG3 H 1 1.676 0.000 . . . . . . A 82 ARG HG3 . 34528 1 972 . 1 . 1 85 85 ARG HD2 H 1 3.189 0.000 . . . . . . A 82 ARG HD2 . 34528 1 973 . 1 . 1 85 85 ARG HD3 H 1 3.189 0.000 . . . . . . A 82 ARG HD3 . 34528 1 974 . 1 . 1 85 85 ARG CA C 13 59.742 0.000 . . . . . . A 82 ARG CA . 34528 1 975 . 1 . 1 85 85 ARG CB C 13 30.187 0.000 . . . . . . A 82 ARG CB . 34528 1 976 . 1 . 1 85 85 ARG CG C 13 27.222 0.003 . . . . . . A 82 ARG CG . 34528 1 977 . 1 . 1 85 85 ARG CD C 13 43.247 0.000 . . . . . . A 82 ARG CD . 34528 1 978 . 1 . 1 86 86 SER H H 1 8.322 0.000 . . . . . . A 83 SER H . 34528 1 979 . 1 . 1 86 86 SER HA H 1 4.249 0.000 . . . . . . A 83 SER HA . 34528 1 980 . 1 . 1 86 86 SER HB2 H 1 3.985 0.000 . . . . . . A 83 SER HB2 . 34528 1 981 . 1 . 1 86 86 SER HB3 H 1 3.985 0.000 . . . . . . A 83 SER HB3 . 34528 1 982 . 1 . 1 86 86 SER CA C 13 61.678 0.000 . . . . . . A 83 SER CA . 34528 1 983 . 1 . 1 86 86 SER CB C 13 62.270 0.000 . . . . . . A 83 SER CB . 34528 1 984 . 1 . 1 86 86 SER N N 15 114.428 0.000 . . . . . . A 83 SER N . 34528 1 985 . 1 . 1 87 87 ASN H H 1 8.237 0.000 . . . . . . A 84 ASN H . 34528 1 986 . 1 . 1 87 87 ASN HA H 1 4.551 0.000 . . . . . . A 84 ASN HA . 34528 1 987 . 1 . 1 87 87 ASN HB2 H 1 2.689 0.000 . . . . . . A 84 ASN HB2 . 34528 1 988 . 1 . 1 87 87 ASN HB3 H 1 3.456 0.000 . . . . . . A 84 ASN HB3 . 34528 1 989 . 1 . 1 87 87 ASN HD21 H 1 7.264 0.000 . . . . . . A 84 ASN HD21 . 34528 1 990 . 1 . 1 87 87 ASN HD22 H 1 8.115 0.000 . . . . . . A 84 ASN HD22 . 34528 1 991 . 1 . 1 87 87 ASN CA C 13 55.447 0.000 . . . . . . A 84 ASN CA . 34528 1 992 . 1 . 1 87 87 ASN CB C 13 37.674 0.010 . . . . . . A 84 ASN CB . 34528 1 993 . 1 . 1 87 87 ASN N N 15 119.822 0.000 . . . . . . A 84 ASN N . 34528 1 994 . 1 . 1 87 87 ASN ND2 N 15 112.498 0.009 . . . . . . A 84 ASN ND2 . 34528 1 995 . 1 . 1 88 88 ILE H H 1 8.068 0.000 . . . . . . A 85 ILE H . 34528 1 996 . 1 . 1 88 88 ILE HA H 1 3.747 0.000 . . . . . . A 85 ILE HA . 34528 1 997 . 1 . 1 88 88 ILE HB H 1 2.047 0.000 . . . . . . A 85 ILE HB . 34528 1 998 . 1 . 1 88 88 ILE HG12 H 1 0.541 0.000 . . . . . . A 85 ILE HG12 . 34528 1 999 . 1 . 1 88 88 ILE HG13 H 1 1.288 0.000 . . . . . . A 85 ILE HG13 . 34528 1 1000 . 1 . 1 88 88 ILE HG21 H 1 0.531 0.000 . . . . . . A 85 ILE HG21 . 34528 1 1001 . 1 . 1 88 88 ILE HG22 H 1 0.531 0.000 . . . . . . A 85 ILE HG22 . 34528 1 1002 . 1 . 1 88 88 ILE HG23 H 1 0.531 0.000 . . . . . . A 85 ILE HG23 . 34528 1 1003 . 1 . 1 88 88 ILE HD11 H 1 0.805 0.000 . . . . . . A 85 ILE HD11 . 34528 1 1004 . 1 . 1 88 88 ILE HD12 H 1 0.805 0.000 . . . . . . A 85 ILE HD12 . 34528 1 1005 . 1 . 1 88 88 ILE HD13 H 1 0.805 0.000 . . . . . . A 85 ILE HD13 . 34528 1 1006 . 1 . 1 88 88 ILE CA C 13 65.324 0.000 . . . . . . A 85 ILE CA . 34528 1 1007 . 1 . 1 88 88 ILE CB C 13 36.818 0.000 . . . . . . A 85 ILE CB . 34528 1 1008 . 1 . 1 88 88 ILE CG1 C 13 29.064 0.000 . . . . . . A 85 ILE CG1 . 34528 1 1009 . 1 . 1 88 88 ILE CG2 C 13 17.534 0.000 . . . . . . A 85 ILE CG2 . 34528 1 1010 . 1 . 1 88 88 ILE CD1 C 13 14.589 0.000 . . . . . . A 85 ILE CD1 . 34528 1 1011 . 1 . 1 88 88 ILE N N 15 120.182 0.000 . . . . . . A 85 ILE N . 34528 1 1012 . 1 . 1 89 89 CYS H H 1 8.309 0.000 . . . . . . A 86 CYS H . 34528 1 1013 . 1 . 1 89 89 CYS HA H 1 3.876 0.000 . . . . . . A 86 CYS HA . 34528 1 1014 . 1 . 1 89 89 CYS HB2 H 1 4.005 0.000 . . . . . . A 86 CYS HB2 . 34528 1 1015 . 1 . 1 89 89 CYS HB3 H 1 3.351 0.000 . . . . . . A 86 CYS HB3 . 34528 1 1016 . 1 . 1 89 89 CYS CA C 13 57.057 0.000 . . . . . . A 86 CYS CA . 34528 1 1017 . 1 . 1 89 89 CYS CB C 13 34.320 0.000 . . . . . . A 86 CYS CB . 34528 1 1018 . 1 . 1 89 89 CYS N N 15 117.963 0.000 . . . . . . A 86 CYS N . 34528 1 1019 . 1 . 1 90 90 ARG H H 1 8.405 0.000 . . . . . . A 87 ARG H . 34528 1 1020 . 1 . 1 90 90 ARG HA H 1 4.058 0.000 . . . . . . A 87 ARG HA . 34528 1 1021 . 1 . 1 90 90 ARG HB2 H 1 1.998 0.000 . . . . . . A 87 ARG HB2 . 34528 1 1022 . 1 . 1 90 90 ARG HB3 H 1 1.998 0.000 . . . . . . A 87 ARG HB3 . 34528 1 1023 . 1 . 1 90 90 ARG HG2 H 1 1.658 0.000 . . . . . . A 87 ARG HG2 . 34528 1 1024 . 1 . 1 90 90 ARG HG3 H 1 1.841 0.000 . . . . . . A 87 ARG HG3 . 34528 1 1025 . 1 . 1 90 90 ARG HD2 H 1 3.271 0.000 . . . . . . A 87 ARG HD2 . 34528 1 1026 . 1 . 1 90 90 ARG HD3 H 1 3.271 0.000 . . . . . . A 87 ARG HD3 . 34528 1 1027 . 1 . 1 90 90 ARG CA C 13 59.968 0.000 . . . . . . A 87 ARG CA . 34528 1 1028 . 1 . 1 90 90 ARG CB C 13 30.188 0.000 . . . . . . A 87 ARG CB . 34528 1 1029 . 1 . 1 90 90 ARG CG C 13 27.826 0.003 . . . . . . A 87 ARG CG . 34528 1 1030 . 1 . 1 90 90 ARG CD C 13 43.344 0.000 . . . . . . A 87 ARG CD . 34528 1 1031 . 1 . 1 90 90 ARG N N 15 122.693 0.000 . . . . . . A 87 ARG N . 34528 1 1032 . 1 . 1 91 91 PHE H H 1 7.682 0.000 . . . . . . A 88 PHE H . 34528 1 1033 . 1 . 1 91 91 PHE HA H 1 4.176 0.000 . . . . . . A 88 PHE HA . 34528 1 1034 . 1 . 1 91 91 PHE HB2 H 1 2.894 0.000 . . . . . . A 88 PHE HB2 . 34528 1 1035 . 1 . 1 91 91 PHE HB3 H 1 3.413 0.000 . . . . . . A 88 PHE HB3 . 34528 1 1036 . 1 . 1 91 91 PHE HD1 H 1 6.973 0.000 . . . . . . A 88 PHE HD1 . 34528 1 1037 . 1 . 1 91 91 PHE HD2 H 1 6.973 0.000 . . . . . . A 88 PHE HD2 . 34528 1 1038 . 1 . 1 91 91 PHE HE1 H 1 7.346 0.000 . . . . . . A 88 PHE HE1 . 34528 1 1039 . 1 . 1 91 91 PHE HE2 H 1 7.346 0.000 . . . . . . A 88 PHE HE2 . 34528 1 1040 . 1 . 1 91 91 PHE CA C 13 61.588 0.000 . . . . . . A 88 PHE CA . 34528 1 1041 . 1 . 1 91 91 PHE CB C 13 39.958 0.031 . . . . . . A 88 PHE CB . 34528 1 1042 . 1 . 1 91 91 PHE CD1 C 13 131.492 0.000 . . . . . . A 88 PHE CD1 . 34528 1 1043 . 1 . 1 91 91 PHE CD2 C 13 131.492 0.000 . . . . . . A 88 PHE CD2 . 34528 1 1044 . 1 . 1 91 91 PHE CE1 C 13 131.696 0.000 . . . . . . A 88 PHE CE1 . 34528 1 1045 . 1 . 1 91 91 PHE CE2 C 13 131.696 0.000 . . . . . . A 88 PHE CE2 . 34528 1 1046 . 1 . 1 91 91 PHE N N 15 119.149 0.000 . . . . . . A 88 PHE N . 34528 1 1047 . 1 . 1 92 92 LEU H H 1 8.408 0.000 . . . . . . A 89 LEU H . 34528 1 1048 . 1 . 1 92 92 LEU HA H 1 3.704 0.000 . . . . . . A 89 LEU HA . 34528 1 1049 . 1 . 1 92 92 LEU HB2 H 1 0.821 0.000 . . . . . . A 89 LEU HB2 . 34528 1 1050 . 1 . 1 92 92 LEU HB3 H 1 1.069 0.000 . . . . . . A 89 LEU HB3 . 34528 1 1051 . 1 . 1 92 92 LEU HG H 1 1.466 0.000 . . . . . . A 89 LEU HG . 34528 1 1052 . 1 . 1 92 92 LEU HD11 H 1 -0.081 0.000 . . . . . . A 89 LEU HD11 . 34528 1 1053 . 1 . 1 92 92 LEU HD12 H 1 -0.081 0.000 . . . . . . A 89 LEU HD12 . 34528 1 1054 . 1 . 1 92 92 LEU HD13 H 1 -0.081 0.000 . . . . . . A 89 LEU HD13 . 34528 1 1055 . 1 . 1 92 92 LEU HD21 H 1 0.550 0.000 . . . . . . A 89 LEU HD21 . 34528 1 1056 . 1 . 1 92 92 LEU HD22 H 1 0.550 0.000 . . . . . . A 89 LEU HD22 . 34528 1 1057 . 1 . 1 92 92 LEU HD23 H 1 0.550 0.000 . . . . . . A 89 LEU HD23 . 34528 1 1058 . 1 . 1 92 92 LEU CA C 13 56.923 0.000 . . . . . . A 89 LEU CA . 34528 1 1059 . 1 . 1 92 92 LEU CB C 13 41.924 0.031 . . . . . . A 89 LEU CB . 34528 1 1060 . 1 . 1 92 92 LEU CG C 13 26.351 0.000 . . . . . . A 89 LEU CG . 34528 1 1061 . 1 . 1 92 92 LEU CD1 C 13 25.951 0.000 . . . . . . A 89 LEU CD1 . 34528 1 1062 . 1 . 1 92 92 LEU CD2 C 13 21.830 0.000 . . . . . . A 89 LEU CD2 . 34528 1 1063 . 1 . 1 92 92 LEU N N 15 116.843 0.000 . . . . . . A 89 LEU N . 34528 1 1064 . 1 . 1 93 93 THR H H 1 7.982 0.000 . . . . . . A 90 THR H . 34528 1 1065 . 1 . 1 93 93 THR HA H 1 3.933 0.000 . . . . . . A 90 THR HA . 34528 1 1066 . 1 . 1 93 93 THR HB H 1 4.207 0.000 . . . . . . A 90 THR HB . 34528 1 1067 . 1 . 1 93 93 THR HG21 H 1 1.281 0.000 . . . . . . A 90 THR HG21 . 34528 1 1068 . 1 . 1 93 93 THR HG22 H 1 1.281 0.000 . . . . . . A 90 THR HG22 . 34528 1 1069 . 1 . 1 93 93 THR HG23 H 1 1.281 0.000 . . . . . . A 90 THR HG23 . 34528 1 1070 . 1 . 1 93 93 THR CA C 13 66.158 0.000 . . . . . . A 90 THR CA . 34528 1 1071 . 1 . 1 93 93 THR CB C 13 68.821 0.000 . . . . . . A 90 THR CB . 34528 1 1072 . 1 . 1 93 93 THR CG2 C 13 21.324 0.000 . . . . . . A 90 THR CG2 . 34528 1 1073 . 1 . 1 93 93 THR N N 15 114.314 0.000 . . . . . . A 90 THR N . 34528 1 1074 . 1 . 1 94 94 ALA H H 1 6.773 0.000 . . . . . . A 91 ALA H . 34528 1 1075 . 1 . 1 94 94 ALA HA H 1 4.220 0.000 . . . . . . A 91 ALA HA . 34528 1 1076 . 1 . 1 94 94 ALA HB1 H 1 1.327 0.000 . . . . . . A 91 ALA HB1 . 34528 1 1077 . 1 . 1 94 94 ALA HB2 H 1 1.327 0.000 . . . . . . A 91 ALA HB2 . 34528 1 1078 . 1 . 1 94 94 ALA HB3 H 1 1.327 0.000 . . . . . . A 91 ALA HB3 . 34528 1 1079 . 1 . 1 94 94 ALA CA C 13 52.672 0.000 . . . . . . A 91 ALA CA . 34528 1 1080 . 1 . 1 94 94 ALA CB C 13 19.150 0.000 . . . . . . A 91 ALA CB . 34528 1 1081 . 1 . 1 94 94 ALA N N 15 121.442 0.000 . . . . . . A 91 ALA N . 34528 1 1082 . 1 . 1 95 95 SER H H 1 7.089 0.000 . . . . . . A 92 SER H . 34528 1 1083 . 1 . 1 95 95 SER HA H 1 4.151 0.000 . . . . . . A 92 SER HA . 34528 1 1084 . 1 . 1 95 95 SER HB2 H 1 3.329 0.000 . . . . . . A 92 SER HB2 . 34528 1 1085 . 1 . 1 95 95 SER HB3 H 1 3.433 0.000 . . . . . . A 92 SER HB3 . 34528 1 1086 . 1 . 1 95 95 SER CA C 13 57.315 0.000 . . . . . . A 92 SER CA . 34528 1 1087 . 1 . 1 95 95 SER CB C 13 63.984 0.006 . . . . . . A 92 SER CB . 34528 1 1088 . 1 . 1 95 95 SER N N 15 113.171 0.000 . . . . . . A 92 SER N . 34528 1 1089 . 1 . 1 96 96 GLN HA H 1 4.255 0.000 . . . . . . A 93 GLN HA . 34528 1 1090 . 1 . 1 96 96 GLN HB2 H 1 2.042 0.000 . . . . . . A 93 GLN HB2 . 34528 1 1091 . 1 . 1 96 96 GLN HB3 H 1 2.115 0.000 . . . . . . A 93 GLN HB3 . 34528 1 1092 . 1 . 1 96 96 GLN HG2 H 1 2.410 0.000 . . . . . . A 93 GLN HG2 . 34528 1 1093 . 1 . 1 96 96 GLN HG3 H 1 2.410 0.000 . . . . . . A 93 GLN HG3 . 34528 1 1094 . 1 . 1 96 96 GLN HE21 H 1 6.901 0.000 . . . . . . A 93 GLN HE21 . 34528 1 1095 . 1 . 1 96 96 GLN HE22 H 1 7.546 0.000 . . . . . . A 93 GLN HE22 . 34528 1 1096 . 1 . 1 96 96 GLN CA C 13 57.735 0.000 . . . . . . A 93 GLN CA . 34528 1 1097 . 1 . 1 96 96 GLN CB C 13 29.037 0.014 . . . . . . A 93 GLN CB . 34528 1 1098 . 1 . 1 96 96 GLN CG C 13 33.974 0.000 . . . . . . A 93 GLN CG . 34528 1 1099 . 1 . 1 96 96 GLN NE2 N 15 112.937 0.001 . . . . . . A 93 GLN NE2 . 34528 1 1100 . 1 . 1 97 97 ASP H H 1 7.722 0.000 . . . . . . A 94 ASP H . 34528 1 1101 . 1 . 1 97 97 ASP HA H 1 4.596 0.000 . . . . . . A 94 ASP HA . 34528 1 1102 . 1 . 1 97 97 ASP HB2 H 1 2.592 0.000 . . . . . . A 94 ASP HB2 . 34528 1 1103 . 1 . 1 97 97 ASP HB3 H 1 2.994 0.000 . . . . . . A 94 ASP HB3 . 34528 1 1104 . 1 . 1 97 97 ASP CA C 13 53.742 0.000 . . . . . . A 94 ASP CA . 34528 1 1105 . 1 . 1 97 97 ASP CB C 13 41.609 0.032 . . . . . . A 94 ASP CB . 34528 1 1106 . 1 . 1 97 97 ASP N N 15 116.036 0.000 . . . . . . A 94 ASP N . 34528 1 1107 . 1 . 1 99 99 ILE H H 1 7.605 0.000 . . . . . . A 96 ILE H . 34528 1 1108 . 1 . 1 99 99 ILE HA H 1 4.354 0.000 . . . . . . A 96 ILE HA . 34528 1 1109 . 1 . 1 99 99 ILE HB H 1 1.637 0.000 . . . . . . A 96 ILE HB . 34528 1 1110 . 1 . 1 99 99 ILE HG12 H 1 1.490 0.000 . . . . . . A 96 ILE HG12 . 34528 1 1111 . 1 . 1 99 99 ILE HG21 H 1 0.978 0.000 . . . . . . A 96 ILE HG21 . 34528 1 1112 . 1 . 1 99 99 ILE HG22 H 1 0.978 0.000 . . . . . . A 96 ILE HG22 . 34528 1 1113 . 1 . 1 99 99 ILE HG23 H 1 0.978 0.000 . . . . . . A 96 ILE HG23 . 34528 1 1114 . 1 . 1 99 99 ILE HD11 H 1 0.801 0.000 . . . . . . A 96 ILE HD11 . 34528 1 1115 . 1 . 1 99 99 ILE HD12 H 1 0.801 0.000 . . . . . . A 96 ILE HD12 . 34528 1 1116 . 1 . 1 99 99 ILE HD13 H 1 0.801 0.000 . . . . . . A 96 ILE HD13 . 34528 1 1117 . 1 . 1 99 99 ILE CA C 13 60.655 0.000 . . . . . . A 96 ILE CA . 34528 1 1118 . 1 . 1 99 99 ILE CB C 13 38.059 0.000 . . . . . . A 96 ILE CB . 34528 1 1119 . 1 . 1 99 99 ILE CG1 C 13 27.792 0.000 . . . . . . A 96 ILE CG1 . 34528 1 1120 . 1 . 1 99 99 ILE CG2 C 13 18.670 0.000 . . . . . . A 96 ILE CG2 . 34528 1 1121 . 1 . 1 99 99 ILE CD1 C 13 13.507 0.000 . . . . . . A 96 ILE CD1 . 34528 1 1122 . 1 . 1 99 99 ILE N N 15 117.544 0.000 . . . . . . A 96 ILE N . 34528 1 1123 . 1 . 1 100 100 LEU H H 1 8.925 0.000 . . . . . . A 97 LEU H . 34528 1 1124 . 1 . 1 100 100 LEU HA H 1 3.609 0.000 . . . . . . A 97 LEU HA . 34528 1 1125 . 1 . 1 100 100 LEU HB2 H 1 0.631 0.000 . . . . . . A 97 LEU HB2 . 34528 1 1126 . 1 . 1 100 100 LEU HB3 H 1 0.746 0.000 . . . . . . A 97 LEU HB3 . 34528 1 1127 . 1 . 1 100 100 LEU HG H 1 0.193 0.000 . . . . . . A 97 LEU HG . 34528 1 1128 . 1 . 1 100 100 LEU HD11 H 1 -0.009 0.000 . . . . . . A 97 LEU HD11 . 34528 1 1129 . 1 . 1 100 100 LEU HD12 H 1 -0.009 0.000 . . . . . . A 97 LEU HD12 . 34528 1 1130 . 1 . 1 100 100 LEU HD13 H 1 -0.009 0.000 . . . . . . A 97 LEU HD13 . 34528 1 1131 . 1 . 1 100 100 LEU HD21 H 1 -0.284 0.000 . . . . . . A 97 LEU HD21 . 34528 1 1132 . 1 . 1 100 100 LEU HD22 H 1 -0.284 0.000 . . . . . . A 97 LEU HD22 . 34528 1 1133 . 1 . 1 100 100 LEU HD23 H 1 -0.284 0.000 . . . . . . A 97 LEU HD23 . 34528 1 1134 . 1 . 1 100 100 LEU CA C 13 57.665 0.000 . . . . . . A 97 LEU CA . 34528 1 1135 . 1 . 1 100 100 LEU CB C 13 43.349 0.006 . . . . . . A 97 LEU CB . 34528 1 1136 . 1 . 1 100 100 LEU CG C 13 25.636 0.000 . . . . . . A 97 LEU CG . 34528 1 1137 . 1 . 1 100 100 LEU CD1 C 13 24.993 0.000 . . . . . . A 97 LEU CD1 . 34528 1 1138 . 1 . 1 100 100 LEU CD2 C 13 23.791 0.000 . . . . . . A 97 LEU CD2 . 34528 1 1139 . 1 . 1 100 100 LEU N N 15 131.137 0.000 . . . . . . A 97 LEU N . 34528 1 1140 . 1 . 1 101 101 PHE H H 1 8.540 0.000 . . . . . . A 98 PHE H . 34528 1 1141 . 1 . 1 101 101 PHE HA H 1 5.128 0.000 . . . . . . A 98 PHE HA . 34528 1 1142 . 1 . 1 101 101 PHE HB2 H 1 2.643 0.000 . . . . . . A 98 PHE HB2 . 34528 1 1143 . 1 . 1 101 101 PHE HB3 H 1 3.481 0.000 . . . . . . A 98 PHE HB3 . 34528 1 1144 . 1 . 1 101 101 PHE HD1 H 1 7.174 0.000 . . . . . . A 98 PHE HD1 . 34528 1 1145 . 1 . 1 101 101 PHE HD2 H 1 7.174 0.000 . . . . . . A 98 PHE HD2 . 34528 1 1146 . 1 . 1 101 101 PHE CA C 13 56.028 0.000 . . . . . . A 98 PHE CA . 34528 1 1147 . 1 . 1 101 101 PHE CB C 13 37.663 0.007 . . . . . . A 98 PHE CB . 34528 1 1148 . 1 . 1 101 101 PHE CD2 C 13 131.605 0.000 . . . . . . A 98 PHE CD2 . 34528 1 1149 . 1 . 1 101 101 PHE N N 15 113.704 0.000 . . . . . . A 98 PHE N . 34528 1 1150 . 1 . 1 102 102 LYS H H 1 6.961 0.000 . . . . . . A 99 LYS H . 34528 1 1151 . 1 . 1 102 102 LYS HA H 1 3.889 0.000 . . . . . . A 99 LYS HA . 34528 1 1152 . 1 . 1 102 102 LYS HB2 H 1 1.844 0.000 . . . . . . A 99 LYS HB2 . 34528 1 1153 . 1 . 1 102 102 LYS HB3 H 1 1.931 0.000 . . . . . . A 99 LYS HB3 . 34528 1 1154 . 1 . 1 102 102 LYS HG2 H 1 1.461 0.000 . . . . . . A 99 LYS HG2 . 34528 1 1155 . 1 . 1 102 102 LYS HG3 H 1 1.635 0.000 . . . . . . A 99 LYS HG3 . 34528 1 1156 . 1 . 1 102 102 LYS HD2 H 1 1.850 0.000 . . . . . . A 99 LYS HD2 . 34528 1 1157 . 1 . 1 102 102 LYS HD3 H 1 1.901 0.000 . . . . . . A 99 LYS HD3 . 34528 1 1158 . 1 . 1 102 102 LYS HE2 H 1 3.031 0.000 . . . . . . A 99 LYS HE2 . 34528 1 1159 . 1 . 1 102 102 LYS HE3 H 1 3.073 0.000 . . . . . . A 99 LYS HE3 . 34528 1 1160 . 1 . 1 102 102 LYS CA C 13 61.153 0.000 . . . . . . A 99 LYS CA . 34528 1 1161 . 1 . 1 102 102 LYS CB C 13 33.517 0.010 . . . . . . A 99 LYS CB . 34528 1 1162 . 1 . 1 102 102 LYS CG C 13 24.342 0.008 . . . . . . A 99 LYS CG . 34528 1 1163 . 1 . 1 102 102 LYS CD C 13 29.603 0.001 . . . . . . A 99 LYS CD . 34528 1 1164 . 1 . 1 102 102 LYS CE C 13 41.809 0.005 . . . . . . A 99 LYS CE . 34528 1 1165 . 1 . 1 102 102 LYS N N 15 119.406 0.000 . . . . . . A 99 LYS N . 34528 1 1166 . 1 . 1 103 103 ASP H H 1 8.583 0.000 . . . . . . A 100 ASP H . 34528 1 1167 . 1 . 1 103 103 ASP HA H 1 4.637 0.000 . . . . . . A 100 ASP HA . 34528 1 1168 . 1 . 1 103 103 ASP HB2 H 1 2.729 0.000 . . . . . . A 100 ASP HB2 . 34528 1 1169 . 1 . 1 103 103 ASP HB3 H 1 2.833 0.000 . . . . . . A 100 ASP HB3 . 34528 1 1170 . 1 . 1 103 103 ASP CA C 13 57.806 0.000 . . . . . . A 100 ASP CA . 34528 1 1171 . 1 . 1 103 103 ASP CB C 13 40.446 0.021 . . . . . . A 100 ASP CB . 34528 1 1172 . 1 . 1 103 103 ASP N N 15 117.940 0.000 . . . . . . A 100 ASP N . 34528 1 1173 . 1 . 1 104 104 VAL H H 1 8.419 0.000 . . . . . . A 101 VAL H . 34528 1 1174 . 1 . 1 104 104 VAL HA H 1 3.885 0.000 . . . . . . A 101 VAL HA . 34528 1 1175 . 1 . 1 104 104 VAL HB H 1 2.190 0.000 . . . . . . A 101 VAL HB . 34528 1 1176 . 1 . 1 104 104 VAL HG11 H 1 1.000 0.000 . . . . . . A 101 VAL HG11 . 34528 1 1177 . 1 . 1 104 104 VAL HG12 H 1 1.000 0.000 . . . . . . A 101 VAL HG12 . 34528 1 1178 . 1 . 1 104 104 VAL HG13 H 1 1.000 0.000 . . . . . . A 101 VAL HG13 . 34528 1 1179 . 1 . 1 104 104 VAL HG21 H 1 1.142 0.000 . . . . . . A 101 VAL HG21 . 34528 1 1180 . 1 . 1 104 104 VAL HG22 H 1 1.142 0.000 . . . . . . A 101 VAL HG22 . 34528 1 1181 . 1 . 1 104 104 VAL HG23 H 1 1.142 0.000 . . . . . . A 101 VAL HG23 . 34528 1 1182 . 1 . 1 104 104 VAL CA C 13 65.689 0.000 . . . . . . A 101 VAL CA . 34528 1 1183 . 1 . 1 104 104 VAL CB C 13 32.186 0.000 . . . . . . A 101 VAL CB . 34528 1 1184 . 1 . 1 104 104 VAL CG1 C 13 21.324 0.000 . . . . . . A 101 VAL CG1 . 34528 1 1185 . 1 . 1 104 104 VAL CG2 C 13 23.613 0.000 . . . . . . A 101 VAL CG2 . 34528 1 1186 . 1 . 1 104 104 VAL N N 15 122.959 0.000 . . . . . . A 101 VAL N . 34528 1 1187 . 1 . 1 105 105 ASN H H 1 9.087 0.000 . . . . . . A 102 ASN H . 34528 1 1188 . 1 . 1 105 105 ASN HA H 1 4.582 0.000 . . . . . . A 102 ASN HA . 34528 1 1189 . 1 . 1 105 105 ASN HB2 H 1 2.831 0.000 . . . . . . A 102 ASN HB2 . 34528 1 1190 . 1 . 1 105 105 ASN HB3 H 1 2.948 0.000 . . . . . . A 102 ASN HB3 . 34528 1 1191 . 1 . 1 105 105 ASN HD21 H 1 7.914 0.000 . . . . . . A 102 ASN HD21 . 34528 1 1192 . 1 . 1 105 105 ASN HD22 H 1 5.667 0.000 . . . . . . A 102 ASN HD22 . 34528 1 1193 . 1 . 1 105 105 ASN CA C 13 56.084 0.000 . . . . . . A 102 ASN CA . 34528 1 1194 . 1 . 1 105 105 ASN CB C 13 37.697 0.014 . . . . . . A 102 ASN CB . 34528 1 1195 . 1 . 1 105 105 ASN N N 15 121.294 0.000 . . . . . . A 102 ASN N . 34528 1 1196 . 1 . 1 105 105 ASN ND2 N 15 105.936 0.016 . . . . . . A 102 ASN ND2 . 34528 1 1197 . 1 . 1 106 106 ARG H H 1 7.669 0.000 . . . . . . A 103 ARG H . 34528 1 1198 . 1 . 1 106 106 ARG HA H 1 4.186 0.000 . . . . . . A 103 ARG HA . 34528 1 1199 . 1 . 1 106 106 ARG HB2 H 1 2.072 0.000 . . . . . . A 103 ARG HB2 . 34528 1 1200 . 1 . 1 106 106 ARG HB3 H 1 2.193 0.000 . . . . . . A 103 ARG HB3 . 34528 1 1201 . 1 . 1 106 106 ARG HG2 H 1 1.777 0.000 . . . . . . A 103 ARG HG2 . 34528 1 1202 . 1 . 1 106 106 ARG HD2 H 1 3.292 0.000 . . . . . . A 103 ARG HD2 . 34528 1 1203 . 1 . 1 106 106 ARG HD3 H 1 3.365 0.000 . . . . . . A 103 ARG HD3 . 34528 1 1204 . 1 . 1 106 106 ARG CA C 13 58.987 0.000 . . . . . . A 103 ARG CA . 34528 1 1205 . 1 . 1 106 106 ARG CB C 13 29.713 0.002 . . . . . . A 103 ARG CB . 34528 1 1206 . 1 . 1 106 106 ARG CG C 13 26.933 0.000 . . . . . . A 103 ARG CG . 34528 1 1207 . 1 . 1 106 106 ARG CD C 13 43.041 0.005 . . . . . . A 103 ARG CD . 34528 1 1208 . 1 . 1 106 106 ARG N N 15 120.880 0.000 . . . . . . A 103 ARG N . 34528 1 1209 . 1 . 1 107 107 LYS H H 1 7.960 0.000 . . . . . . A 104 LYS H . 34528 1 1210 . 1 . 1 107 107 LYS HA H 1 4.223 0.000 . . . . . . A 104 LYS HA . 34528 1 1211 . 1 . 1 107 107 LYS HB2 H 1 1.965 0.000 . . . . . . A 104 LYS HB2 . 34528 1 1212 . 1 . 1 107 107 LYS HB3 H 1 2.029 0.000 . . . . . . A 104 LYS HB3 . 34528 1 1213 . 1 . 1 107 107 LYS HG2 H 1 1.542 0.000 . . . . . . A 104 LYS HG2 . 34528 1 1214 . 1 . 1 107 107 LYS HG3 H 1 1.689 0.000 . . . . . . A 104 LYS HG3 . 34528 1 1215 . 1 . 1 107 107 LYS HD2 H 1 1.672 0.000 . . . . . . A 104 LYS HD2 . 34528 1 1216 . 1 . 1 107 107 LYS HD3 H 1 1.820 0.000 . . . . . . A 104 LYS HD3 . 34528 1 1217 . 1 . 1 107 107 LYS HE2 H 1 2.934 0.000 . . . . . . A 104 LYS HE2 . 34528 1 1218 . 1 . 1 107 107 LYS HE3 H 1 2.934 0.000 . . . . . . A 104 LYS HE3 . 34528 1 1219 . 1 . 1 107 107 LYS CA C 13 60.044 0.000 . . . . . . A 104 LYS CA . 34528 1 1220 . 1 . 1 107 107 LYS CB C 13 32.361 0.002 . . . . . . A 104 LYS CB . 34528 1 1221 . 1 . 1 107 107 LYS CG C 13 25.824 0.001 . . . . . . A 104 LYS CG . 34528 1 1222 . 1 . 1 107 107 LYS CD C 13 29.005 0.007 . . . . . . A 104 LYS CD . 34528 1 1223 . 1 . 1 107 107 LYS CE C 13 41.654 0.000 . . . . . . A 104 LYS CE . 34528 1 1224 . 1 . 1 107 107 LYS N N 15 119.748 0.000 . . . . . . A 104 LYS N . 34528 1 1225 . 1 . 1 108 108 LEU H H 1 9.063 0.000 . . . . . . A 105 LEU H . 34528 1 1226 . 1 . 1 108 108 LEU HA H 1 4.072 0.000 . . . . . . A 105 LEU HA . 34528 1 1227 . 1 . 1 108 108 LEU HB2 H 1 1.576 0.000 . . . . . . A 105 LEU HB2 . 34528 1 1228 . 1 . 1 108 108 LEU HB3 H 1 2.326 0.000 . . . . . . A 105 LEU HB3 . 34528 1 1229 . 1 . 1 108 108 LEU HG H 1 1.964 0.000 . . . . . . A 105 LEU HG . 34528 1 1230 . 1 . 1 108 108 LEU HD11 H 1 0.779 0.000 . . . . . . A 105 LEU HD11 . 34528 1 1231 . 1 . 1 108 108 LEU HD12 H 1 0.779 0.000 . . . . . . A 105 LEU HD12 . 34528 1 1232 . 1 . 1 108 108 LEU HD13 H 1 0.779 0.000 . . . . . . A 105 LEU HD13 . 34528 1 1233 . 1 . 1 108 108 LEU HD21 H 1 0.771 0.000 . . . . . . A 105 LEU HD21 . 34528 1 1234 . 1 . 1 108 108 LEU HD22 H 1 0.771 0.000 . . . . . . A 105 LEU HD22 . 34528 1 1235 . 1 . 1 108 108 LEU HD23 H 1 0.771 0.000 . . . . . . A 105 LEU HD23 . 34528 1 1236 . 1 . 1 108 108 LEU CA C 13 58.444 0.000 . . . . . . A 105 LEU CA . 34528 1 1237 . 1 . 1 108 108 LEU CB C 13 42.517 0.008 . . . . . . A 105 LEU CB . 34528 1 1238 . 1 . 1 108 108 LEU CG C 13 26.942 0.000 . . . . . . A 105 LEU CG . 34528 1 1239 . 1 . 1 108 108 LEU CD1 C 13 23.896 0.000 . . . . . . A 105 LEU CD1 . 34528 1 1240 . 1 . 1 108 108 LEU CD2 C 13 25.781 0.000 . . . . . . A 105 LEU CD2 . 34528 1 1241 . 1 . 1 108 108 LEU N N 15 118.509 0.000 . . . . . . A 105 LEU N . 34528 1 1242 . 1 . 1 109 109 SER H H 1 8.123 0.000 . . . . . . A 106 SER H . 34528 1 1243 . 1 . 1 109 109 SER HA H 1 3.793 0.000 . . . . . . A 106 SER HA . 34528 1 1244 . 1 . 1 109 109 SER HB2 H 1 3.671 0.000 . . . . . . A 106 SER HB2 . 34528 1 1245 . 1 . 1 109 109 SER HB3 H 1 3.797 0.000 . . . . . . A 106 SER HB3 . 34528 1 1246 . 1 . 1 109 109 SER CA C 13 61.366 0.000 . . . . . . A 106 SER CA . 34528 1 1247 . 1 . 1 109 109 SER CB C 13 62.543 0.001 . . . . . . A 106 SER CB . 34528 1 1248 . 1 . 1 109 109 SER N N 15 112.510 0.000 . . . . . . A 106 SER N . 34528 1 1249 . 1 . 1 110 110 ASP H H 1 8.444 0.000 . . . . . . A 107 ASP H . 34528 1 1250 . 1 . 1 110 110 ASP HA H 1 4.459 0.000 . . . . . . A 107 ASP HA . 34528 1 1251 . 1 . 1 110 110 ASP HB2 H 1 2.752 0.000 . . . . . . A 107 ASP HB2 . 34528 1 1252 . 1 . 1 110 110 ASP HB3 H 1 2.974 0.000 . . . . . . A 107 ASP HB3 . 34528 1 1253 . 1 . 1 110 110 ASP CA C 13 57.787 0.000 . . . . . . A 107 ASP CA . 34528 1 1254 . 1 . 1 110 110 ASP CB C 13 40.502 0.006 . . . . . . A 107 ASP CB . 34528 1 1255 . 1 . 1 110 110 ASP N N 15 121.990 0.000 . . . . . . A 107 ASP N . 34528 1 1256 . 1 . 1 111 111 VAL H H 1 8.696 0.000 . . . . . . A 108 VAL H . 34528 1 1257 . 1 . 1 111 111 VAL HA H 1 4.057 0.000 . . . . . . A 108 VAL HA . 34528 1 1258 . 1 . 1 111 111 VAL HB H 1 2.353 0.000 . . . . . . A 108 VAL HB . 34528 1 1259 . 1 . 1 111 111 VAL HG11 H 1 1.131 0.000 . . . . . . A 108 VAL HG11 . 34528 1 1260 . 1 . 1 111 111 VAL HG12 H 1 1.131 0.000 . . . . . . A 108 VAL HG12 . 34528 1 1261 . 1 . 1 111 111 VAL HG13 H 1 1.131 0.000 . . . . . . A 108 VAL HG13 . 34528 1 1262 . 1 . 1 111 111 VAL HG21 H 1 1.253 0.000 . . . . . . A 108 VAL HG21 . 34528 1 1263 . 1 . 1 111 111 VAL HG22 H 1 1.253 0.000 . . . . . . A 108 VAL HG22 . 34528 1 1264 . 1 . 1 111 111 VAL HG23 H 1 1.253 0.000 . . . . . . A 108 VAL HG23 . 34528 1 1265 . 1 . 1 111 111 VAL CA C 13 65.499 0.000 . . . . . . A 108 VAL CA . 34528 1 1266 . 1 . 1 111 111 VAL CB C 13 31.387 0.000 . . . . . . A 108 VAL CB . 34528 1 1267 . 1 . 1 111 111 VAL CG1 C 13 22.151 0.000 . . . . . . A 108 VAL CG1 . 34528 1 1268 . 1 . 1 111 111 VAL CG2 C 13 23.078 0.000 . . . . . . A 108 VAL CG2 . 34528 1 1269 . 1 . 1 111 111 VAL N N 15 119.062 0.000 . . . . . . A 108 VAL N . 34528 1 1270 . 1 . 1 112 112 TRP H H 1 8.796 0.000 . . . . . . A 109 TRP H . 34528 1 1271 . 1 . 1 112 112 TRP HA H 1 4.359 0.000 . . . . . . A 109 TRP HA . 34528 1 1272 . 1 . 1 112 112 TRP HB2 H 1 3.323 0.000 . . . . . . A 109 TRP HB2 . 34528 1 1273 . 1 . 1 112 112 TRP HB3 H 1 3.400 0.000 . . . . . . A 109 TRP HB3 . 34528 1 1274 . 1 . 1 112 112 TRP HD1 H 1 6.933 0.000 . . . . . . A 109 TRP HD1 . 34528 1 1275 . 1 . 1 112 112 TRP HE1 H 1 9.991 0.000 . . . . . . A 109 TRP HE1 . 34528 1 1276 . 1 . 1 112 112 TRP HE3 H 1 6.968 0.000 . . . . . . A 109 TRP HE3 . 34528 1 1277 . 1 . 1 112 112 TRP HZ2 H 1 7.369 0.000 . . . . . . A 109 TRP HZ2 . 34528 1 1278 . 1 . 1 112 112 TRP HZ3 H 1 6.672 0.000 . . . . . . A 109 TRP HZ3 . 34528 1 1279 . 1 . 1 112 112 TRP HH2 H 1 6.996 0.000 . . . . . . A 109 TRP HH2 . 34528 1 1280 . 1 . 1 112 112 TRP CA C 13 60.004 0.000 . . . . . . A 109 TRP CA . 34528 1 1281 . 1 . 1 112 112 TRP CB C 13 29.537 0.012 . . . . . . A 109 TRP CB . 34528 1 1282 . 1 . 1 112 112 TRP CD1 C 13 126.527 0.000 . . . . . . A 109 TRP CD1 . 34528 1 1283 . 1 . 1 112 112 TRP CE3 C 13 120.276 0.000 . . . . . . A 109 TRP CE3 . 34528 1 1284 . 1 . 1 112 112 TRP CZ2 C 13 114.234 0.000 . . . . . . A 109 TRP CZ2 . 34528 1 1285 . 1 . 1 112 112 TRP CZ3 C 13 121.973 0.000 . . . . . . A 109 TRP CZ3 . 34528 1 1286 . 1 . 1 112 112 TRP CH2 C 13 125.027 0.000 . . . . . . A 109 TRP CH2 . 34528 1 1287 . 1 . 1 112 112 TRP N N 15 122.259 0.000 . . . . . . A 109 TRP N . 34528 1 1288 . 1 . 1 112 112 TRP NE1 N 15 127.703 0.000 . . . . . . A 109 TRP NE1 . 34528 1 1289 . 1 . 1 113 113 LYS H H 1 8.070 0.000 . . . . . . A 110 LYS H . 34528 1 1290 . 1 . 1 113 113 LYS HA H 1 3.669 0.000 . . . . . . A 110 LYS HA . 34528 1 1291 . 1 . 1 113 113 LYS HB2 H 1 1.943 0.000 . . . . . . A 110 LYS HB2 . 34528 1 1292 . 1 . 1 113 113 LYS HB3 H 1 1.993 0.000 . . . . . . A 110 LYS HB3 . 34528 1 1293 . 1 . 1 113 113 LYS HG2 H 1 1.418 0.000 . . . . . . A 110 LYS HG2 . 34528 1 1294 . 1 . 1 113 113 LYS HG3 H 1 1.643 0.000 . . . . . . A 110 LYS HG3 . 34528 1 1295 . 1 . 1 113 113 LYS HD2 H 1 1.713 0.000 . . . . . . A 110 LYS HD2 . 34528 1 1296 . 1 . 1 113 113 LYS HD3 H 1 1.713 0.000 . . . . . . A 110 LYS HD3 . 34528 1 1297 . 1 . 1 113 113 LYS HE2 H 1 2.941 0.000 . . . . . . A 110 LYS HE2 . 34528 1 1298 . 1 . 1 113 113 LYS HE3 H 1 2.941 0.000 . . . . . . A 110 LYS HE3 . 34528 1 1299 . 1 . 1 113 113 LYS CA C 13 60.392 0.000 . . . . . . A 110 LYS CA . 34528 1 1300 . 1 . 1 113 113 LYS CB C 13 31.914 0.003 . . . . . . A 110 LYS CB . 34528 1 1301 . 1 . 1 113 113 LYS CG C 13 25.139 0.010 . . . . . . A 110 LYS CG . 34528 1 1302 . 1 . 1 113 113 LYS CD C 13 29.466 0.000 . . . . . . A 110 LYS CD . 34528 1 1303 . 1 . 1 113 113 LYS CE C 13 41.839 0.000 . . . . . . A 110 LYS CE . 34528 1 1304 . 1 . 1 113 113 LYS N N 15 119.617 0.000 . . . . . . A 110 LYS N . 34528 1 1305 . 1 . 1 114 114 GLU H H 1 7.072 0.000 . . . . . . A 111 GLU H . 34528 1 1306 . 1 . 1 114 114 GLU HA H 1 4.042 0.000 . . . . . . A 111 GLU HA . 34528 1 1307 . 1 . 1 114 114 GLU HB2 H 1 2.109 0.000 . . . . . . A 111 GLU HB2 . 34528 1 1308 . 1 . 1 114 114 GLU HB3 H 1 2.109 0.000 . . . . . . A 111 GLU HB3 . 34528 1 1309 . 1 . 1 114 114 GLU HG2 H 1 2.146 0.000 . . . . . . A 111 GLU HG2 . 34528 1 1310 . 1 . 1 114 114 GLU HG3 H 1 2.331 0.000 . . . . . . A 111 GLU HG3 . 34528 1 1311 . 1 . 1 114 114 GLU CA C 13 58.713 0.000 . . . . . . A 111 GLU CA . 34528 1 1312 . 1 . 1 114 114 GLU CB C 13 30.181 0.000 . . . . . . A 111 GLU CB . 34528 1 1313 . 1 . 1 114 114 GLU CG C 13 36.123 0.009 . . . . . . A 111 GLU CG . 34528 1 1314 . 1 . 1 114 114 GLU N N 15 116.710 0.000 . . . . . . A 111 GLU N . 34528 1 1315 . 1 . 1 115 115 LEU H H 1 8.353 0.000 . . . . . . A 112 LEU H . 34528 1 1316 . 1 . 1 115 115 LEU HA H 1 3.770 0.000 . . . . . . A 112 LEU HA . 34528 1 1317 . 1 . 1 115 115 LEU HB2 H 1 1.305 0.000 . . . . . . A 112 LEU HB2 . 34528 1 1318 . 1 . 1 115 115 LEU HB3 H 1 1.434 0.000 . . . . . . A 112 LEU HB3 . 34528 1 1319 . 1 . 1 115 115 LEU HG H 1 1.225 0.000 . . . . . . A 112 LEU HG . 34528 1 1320 . 1 . 1 115 115 LEU HD11 H 1 0.589 0.000 . . . . . . A 112 LEU HD11 . 34528 1 1321 . 1 . 1 115 115 LEU HD12 H 1 0.589 0.000 . . . . . . A 112 LEU HD12 . 34528 1 1322 . 1 . 1 115 115 LEU HD13 H 1 0.589 0.000 . . . . . . A 112 LEU HD13 . 34528 1 1323 . 1 . 1 115 115 LEU HD21 H 1 0.711 0.000 . . . . . . A 112 LEU HD21 . 34528 1 1324 . 1 . 1 115 115 LEU HD22 H 1 0.711 0.000 . . . . . . A 112 LEU HD22 . 34528 1 1325 . 1 . 1 115 115 LEU HD23 H 1 0.711 0.000 . . . . . . A 112 LEU HD23 . 34528 1 1326 . 1 . 1 115 115 LEU CA C 13 57.857 0.000 . . . . . . A 112 LEU CA . 34528 1 1327 . 1 . 1 115 115 LEU CB C 13 42.253 0.035 . . . . . . A 112 LEU CB . 34528 1 1328 . 1 . 1 115 115 LEU CG C 13 26.836 0.000 . . . . . . A 112 LEU CG . 34528 1 1329 . 1 . 1 115 115 LEU CD1 C 13 25.984 0.000 . . . . . . A 112 LEU CD1 . 34528 1 1330 . 1 . 1 115 115 LEU CD2 C 13 24.494 0.000 . . . . . . A 112 LEU CD2 . 34528 1 1331 . 1 . 1 115 115 LEU N N 15 119.359 0.000 . . . . . . A 112 LEU N . 34528 1 1332 . 1 . 1 116 116 SER H H 1 8.524 0.000 . . . . . . A 113 SER H . 34528 1 1333 . 1 . 1 116 116 SER HA H 1 3.239 0.000 . . . . . . A 113 SER HA . 34528 1 1334 . 1 . 1 116 116 SER HB2 H 1 2.531 0.000 . . . . . . A 113 SER HB2 . 34528 1 1335 . 1 . 1 116 116 SER HB3 H 1 2.953 0.000 . . . . . . A 113 SER HB3 . 34528 1 1336 . 1 . 1 116 116 SER CA C 13 61.526 0.000 . . . . . . A 113 SER CA . 34528 1 1337 . 1 . 1 116 116 SER CB C 13 61.717 0.002 . . . . . . A 113 SER CB . 34528 1 1338 . 1 . 1 116 116 SER N N 15 113.203 0.000 . . . . . . A 113 SER N . 34528 1 1339 . 1 . 1 117 117 LEU H H 1 6.858 0.000 . . . . . . A 114 LEU H . 34528 1 1340 . 1 . 1 117 117 LEU HA H 1 4.063 0.000 . . . . . . A 114 LEU HA . 34528 1 1341 . 1 . 1 117 117 LEU HB2 H 1 1.664 0.000 . . . . . . A 114 LEU HB2 . 34528 1 1342 . 1 . 1 117 117 LEU HB3 H 1 1.664 0.000 . . . . . . A 114 LEU HB3 . 34528 1 1343 . 1 . 1 117 117 LEU HD11 H 1 0.867 0.000 . . . . . . A 114 LEU HD11 . 34528 1 1344 . 1 . 1 117 117 LEU HD12 H 1 0.867 0.000 . . . . . . A 114 LEU HD12 . 34528 1 1345 . 1 . 1 117 117 LEU HD13 H 1 0.867 0.000 . . . . . . A 114 LEU HD13 . 34528 1 1346 . 1 . 1 117 117 LEU HD21 H 1 0.895 0.000 . . . . . . A 114 LEU HD21 . 34528 1 1347 . 1 . 1 117 117 LEU HD22 H 1 0.895 0.000 . . . . . . A 114 LEU HD22 . 34528 1 1348 . 1 . 1 117 117 LEU HD23 H 1 0.895 0.000 . . . . . . A 114 LEU HD23 . 34528 1 1349 . 1 . 1 117 117 LEU CA C 13 57.854 0.000 . . . . . . A 114 LEU CA . 34528 1 1350 . 1 . 1 117 117 LEU CB C 13 41.695 0.000 . . . . . . A 114 LEU CB . 34528 1 1351 . 1 . 1 117 117 LEU CD1 C 13 24.212 0.000 . . . . . . A 114 LEU CD1 . 34528 1 1352 . 1 . 1 117 117 LEU CD2 C 13 24.406 0.000 . . . . . . A 114 LEU CD2 . 34528 1 1353 . 1 . 1 117 117 LEU N N 15 121.450 0.000 . . . . . . A 114 LEU N . 34528 1 1354 . 1 . 1 118 118 LEU H H 1 7.321 0.000 . . . . . . A 115 LEU H . 34528 1 1355 . 1 . 1 118 118 LEU HA H 1 4.102 0.000 . . . . . . A 115 LEU HA . 34528 1 1356 . 1 . 1 118 118 LEU HB2 H 1 1.327 0.000 . . . . . . A 115 LEU HB2 . 34528 1 1357 . 1 . 1 118 118 LEU HB3 H 1 1.849 0.000 . . . . . . A 115 LEU HB3 . 34528 1 1358 . 1 . 1 118 118 LEU HG H 1 1.777 0.000 . . . . . . A 115 LEU HG . 34528 1 1359 . 1 . 1 118 118 LEU HD11 H 1 0.735 0.000 . . . . . . A 115 LEU HD11 . 34528 1 1360 . 1 . 1 118 118 LEU HD12 H 1 0.735 0.000 . . . . . . A 115 LEU HD12 . 34528 1 1361 . 1 . 1 118 118 LEU HD13 H 1 0.735 0.000 . . . . . . A 115 LEU HD13 . 34528 1 1362 . 1 . 1 118 118 LEU HD21 H 1 0.816 0.000 . . . . . . A 115 LEU HD21 . 34528 1 1363 . 1 . 1 118 118 LEU HD22 H 1 0.816 0.000 . . . . . . A 115 LEU HD22 . 34528 1 1364 . 1 . 1 118 118 LEU HD23 H 1 0.816 0.000 . . . . . . A 115 LEU HD23 . 34528 1 1365 . 1 . 1 118 118 LEU CA C 13 57.658 0.000 . . . . . . A 115 LEU CA . 34528 1 1366 . 1 . 1 118 118 LEU CB C 13 43.109 0.011 . . . . . . A 115 LEU CB . 34528 1 1367 . 1 . 1 118 118 LEU CG C 13 26.788 0.000 . . . . . . A 115 LEU CG . 34528 1 1368 . 1 . 1 118 118 LEU CD1 C 13 26.800 0.000 . . . . . . A 115 LEU CD1 . 34528 1 1369 . 1 . 1 118 118 LEU CD2 C 13 22.970 0.000 . . . . . . A 115 LEU CD2 . 34528 1 1370 . 1 . 1 118 118 LEU N N 15 118.319 0.000 . . . . . . A 115 LEU N . 34528 1 1371 . 1 . 1 119 119 LEU H H 1 8.453 0.000 . . . . . . A 116 LEU H . 34528 1 1372 . 1 . 1 119 119 LEU HA H 1 3.876 0.000 . . . . . . A 116 LEU HA . 34528 1 1373 . 1 . 1 119 119 LEU HB2 H 1 1.832 0.000 . . . . . . A 116 LEU HB2 . 34528 1 1374 . 1 . 1 119 119 LEU HB3 H 1 1.877 0.000 . . . . . . A 116 LEU HB3 . 34528 1 1375 . 1 . 1 119 119 LEU HG H 1 1.676 0.000 . . . . . . A 116 LEU HG . 34528 1 1376 . 1 . 1 119 119 LEU HD11 H 1 0.674 0.000 . . . . . . A 116 LEU HD11 . 34528 1 1377 . 1 . 1 119 119 LEU HD12 H 1 0.674 0.000 . . . . . . A 116 LEU HD12 . 34528 1 1378 . 1 . 1 119 119 LEU HD13 H 1 0.674 0.000 . . . . . . A 116 LEU HD13 . 34528 1 1379 . 1 . 1 119 119 LEU HD21 H 1 0.764 0.000 . . . . . . A 116 LEU HD21 . 34528 1 1380 . 1 . 1 119 119 LEU HD22 H 1 0.764 0.000 . . . . . . A 116 LEU HD22 . 34528 1 1381 . 1 . 1 119 119 LEU HD23 H 1 0.764 0.000 . . . . . . A 116 LEU HD23 . 34528 1 1382 . 1 . 1 119 119 LEU CA C 13 57.603 0.000 . . . . . . A 116 LEU CA . 34528 1 1383 . 1 . 1 119 119 LEU CB C 13 41.517 0.005 . . . . . . A 116 LEU CB . 34528 1 1384 . 1 . 1 119 119 LEU CG C 13 26.802 0.000 . . . . . . A 116 LEU CG . 34528 1 1385 . 1 . 1 119 119 LEU CD1 C 13 26.282 0.000 . . . . . . A 116 LEU CD1 . 34528 1 1386 . 1 . 1 119 119 LEU CD2 C 13 23.497 0.000 . . . . . . A 116 LEU CD2 . 34528 1 1387 . 1 . 1 119 119 LEU N N 15 118.888 0.000 . . . . . . A 116 LEU N . 34528 1 1388 . 1 . 1 120 120 GLN H H 1 7.989 0.000 . . . . . . A 117 GLN H . 34528 1 1389 . 1 . 1 120 120 GLN HA H 1 4.351 0.000 . . . . . . A 117 GLN HA . 34528 1 1390 . 1 . 1 120 120 GLN HB2 H 1 2.212 0.000 . . . . . . A 117 GLN HB2 . 34528 1 1391 . 1 . 1 120 120 GLN HB3 H 1 2.212 0.000 . . . . . . A 117 GLN HB3 . 34528 1 1392 . 1 . 1 120 120 GLN HG2 H 1 2.333 0.000 . . . . . . A 117 GLN HG2 . 34528 1 1393 . 1 . 1 120 120 GLN HG3 H 1 2.437 0.000 . . . . . . A 117 GLN HG3 . 34528 1 1394 . 1 . 1 120 120 GLN HE21 H 1 7.293 0.000 . . . . . . A 117 GLN HE21 . 34528 1 1395 . 1 . 1 120 120 GLN HE22 H 1 6.828 0.000 . . . . . . A 117 GLN HE22 . 34528 1 1396 . 1 . 1 120 120 GLN CA C 13 58.686 0.000 . . . . . . A 117 GLN CA . 34528 1 1397 . 1 . 1 120 120 GLN CB C 13 28.676 0.000 . . . . . . A 117 GLN CB . 34528 1 1398 . 1 . 1 120 120 GLN CG C 13 33.993 0.010 . . . . . . A 117 GLN CG . 34528 1 1399 . 1 . 1 120 120 GLN N N 15 119.021 0.000 . . . . . . A 117 GLN N . 34528 1 1400 . 1 . 1 120 120 GLN NE2 N 15 111.252 0.004 . . . . . . A 117 GLN NE2 . 34528 1 1401 . 1 . 1 121 121 VAL H H 1 8.184 0.000 . . . . . . A 118 VAL H . 34528 1 1402 . 1 . 1 121 121 VAL HA H 1 3.852 0.000 . . . . . . A 118 VAL HA . 34528 1 1403 . 1 . 1 121 121 VAL HB H 1 2.115 0.000 . . . . . . A 118 VAL HB . 34528 1 1404 . 1 . 1 121 121 VAL HG11 H 1 0.995 0.000 . . . . . . A 118 VAL HG11 . 34528 1 1405 . 1 . 1 121 121 VAL HG12 H 1 0.995 0.000 . . . . . . A 118 VAL HG12 . 34528 1 1406 . 1 . 1 121 121 VAL HG13 H 1 0.995 0.000 . . . . . . A 118 VAL HG13 . 34528 1 1407 . 1 . 1 121 121 VAL HG21 H 1 1.092 0.000 . . . . . . A 118 VAL HG21 . 34528 1 1408 . 1 . 1 121 121 VAL HG22 H 1 1.092 0.000 . . . . . . A 118 VAL HG22 . 34528 1 1409 . 1 . 1 121 121 VAL HG23 H 1 1.092 0.000 . . . . . . A 118 VAL HG23 . 34528 1 1410 . 1 . 1 121 121 VAL CA C 13 65.378 0.000 . . . . . . A 118 VAL CA . 34528 1 1411 . 1 . 1 121 121 VAL CB C 13 32.828 0.000 . . . . . . A 118 VAL CB . 34528 1 1412 . 1 . 1 121 121 VAL CG1 C 13 21.110 0.000 . . . . . . A 118 VAL CG1 . 34528 1 1413 . 1 . 1 121 121 VAL CG2 C 13 22.139 0.000 . . . . . . A 118 VAL CG2 . 34528 1 1414 . 1 . 1 121 121 VAL N N 15 117.862 0.000 . . . . . . A 118 VAL N . 34528 1 1415 . 1 . 1 122 122 GLU H H 1 8.650 0.000 . . . . . . A 119 GLU H . 34528 1 1416 . 1 . 1 122 122 GLU HA H 1 4.319 0.000 . . . . . . A 119 GLU HA . 34528 1 1417 . 1 . 1 122 122 GLU HB2 H 1 2.063 0.000 . . . . . . A 119 GLU HB2 . 34528 1 1418 . 1 . 1 122 122 GLU HB3 H 1 2.175 0.000 . . . . . . A 119 GLU HB3 . 34528 1 1419 . 1 . 1 122 122 GLU HG2 H 1 2.207 0.000 . . . . . . A 119 GLU HG2 . 34528 1 1420 . 1 . 1 122 122 GLU HG3 H 1 2.476 0.000 . . . . . . A 119 GLU HG3 . 34528 1 1421 . 1 . 1 122 122 GLU CA C 13 58.266 0.000 . . . . . . A 119 GLU CA . 34528 1 1422 . 1 . 1 122 122 GLU CB C 13 30.514 0.007 . . . . . . A 119 GLU CB . 34528 1 1423 . 1 . 1 122 122 GLU CG C 13 37.088 0.009 . . . . . . A 119 GLU CG . 34528 1 1424 . 1 . 1 122 122 GLU N N 15 117.289 0.000 . . . . . . A 119 GLU N . 34528 1 1425 . 1 . 1 123 123 GLN H H 1 7.403 0.000 . . . . . . A 120 GLN H . 34528 1 1426 . 1 . 1 123 123 GLN HA H 1 4.487 0.000 . . . . . . A 120 GLN HA . 34528 1 1427 . 1 . 1 123 123 GLN HB2 H 1 2.165 0.000 . . . . . . A 120 GLN HB2 . 34528 1 1428 . 1 . 1 123 123 GLN HB3 H 1 2.462 0.000 . . . . . . A 120 GLN HB3 . 34528 1 1429 . 1 . 1 123 123 GLN HG2 H 1 2.242 0.000 . . . . . . A 120 GLN HG2 . 34528 1 1430 . 1 . 1 123 123 GLN HG3 H 1 2.165 0.000 . . . . . . A 120 GLN HG3 . 34528 1 1431 . 1 . 1 123 123 GLN HE21 H 1 6.795 0.000 . . . . . . A 120 GLN HE21 . 34528 1 1432 . 1 . 1 123 123 GLN HE22 H 1 7.352 0.000 . . . . . . A 120 GLN HE22 . 34528 1 1433 . 1 . 1 123 123 GLN CA C 13 54.641 0.000 . . . . . . A 120 GLN CA . 34528 1 1434 . 1 . 1 123 123 GLN CB C 13 28.523 0.062 . . . . . . A 120 GLN CB . 34528 1 1435 . 1 . 1 123 123 GLN CG C 13 33.460 0.000 . . . . . . A 120 GLN CG . 34528 1 1436 . 1 . 1 123 123 GLN N N 15 113.623 0.000 . . . . . . A 120 GLN N . 34528 1 1437 . 1 . 1 123 123 GLN NE2 N 15 111.198 0.001 . . . . . . A 120 GLN NE2 . 34528 1 1438 . 1 . 1 124 124 ARG H H 1 7.520 0.000 . . . . . . A 121 ARG H . 34528 1 1439 . 1 . 1 124 124 ARG HA H 1 4.178 0.000 . . . . . . A 121 ARG HA . 34528 1 1440 . 1 . 1 124 124 ARG HG2 H 1 1.563 0.000 . . . . . . A 121 ARG HG2 . 34528 1 1441 . 1 . 1 124 124 ARG HG3 H 1 1.563 0.000 . . . . . . A 121 ARG HG3 . 34528 1 1442 . 1 . 1 124 124 ARG HD2 H 1 3.154 0.000 . . . . . . A 121 ARG HD2 . 34528 1 1443 . 1 . 1 124 124 ARG HD3 H 1 3.214 0.000 . . . . . . A 121 ARG HD3 . 34528 1 1444 . 1 . 1 124 124 ARG CA C 13 56.489 0.000 . . . . . . A 121 ARG CA . 34528 1 1445 . 1 . 1 124 124 ARG CG C 13 27.363 0.000 . . . . . . A 121 ARG CG . 34528 1 1446 . 1 . 1 124 124 ARG CD C 13 43.141 0.001 . . . . . . A 121 ARG CD . 34528 1 1447 . 1 . 1 124 124 ARG N N 15 115.187 0.000 . . . . . . A 121 ARG N . 34528 1 1448 . 1 . 1 125 125 MET H H 1 7.860 0.000 . . . . . . A 122 MET H . 34528 1 1449 . 1 . 1 125 125 MET HA H 1 4.719 0.000 . . . . . . A 122 MET HA . 34528 1 1450 . 1 . 1 125 125 MET HB2 H 1 1.675 0.000 . . . . . . A 122 MET HB2 . 34528 1 1451 . 1 . 1 125 125 MET HB3 H 1 1.864 0.000 . . . . . . A 122 MET HB3 . 34528 1 1452 . 1 . 1 125 125 MET HG2 H 1 2.549 0.000 . . . . . . A 122 MET HG2 . 34528 1 1453 . 1 . 1 125 125 MET HG3 H 1 2.549 0.000 . . . . . . A 122 MET HG3 . 34528 1 1454 . 1 . 1 125 125 MET HE1 H 1 2.093 0.000 . . . . . . A 122 MET HE1 . 34528 1 1455 . 1 . 1 125 125 MET HE2 H 1 2.093 0.000 . . . . . . A 122 MET HE2 . 34528 1 1456 . 1 . 1 125 125 MET HE3 H 1 2.093 0.000 . . . . . . A 122 MET HE3 . 34528 1 1457 . 1 . 1 125 125 MET CA C 13 53.303 0.000 . . . . . . A 122 MET CA . 34528 1 1458 . 1 . 1 125 125 MET CB C 13 34.086 0.003 . . . . . . A 122 MET CB . 34528 1 1459 . 1 . 1 125 125 MET CG C 13 31.967 0.000 . . . . . . A 122 MET CG . 34528 1 1460 . 1 . 1 125 125 MET CE C 13 17.681 0.000 . . . . . . A 122 MET CE . 34528 1 1461 . 1 . 1 125 125 MET N N 15 120.056 0.000 . . . . . . A 122 MET N . 34528 1 1462 . 1 . 1 126 126 PRO HA H 1 4.515 0.000 . . . . . . A 123 PRO HA . 34528 1 1463 . 1 . 1 126 126 PRO HB2 H 1 1.970 0.000 . . . . . . A 123 PRO HB2 . 34528 1 1464 . 1 . 1 126 126 PRO HB3 H 1 2.208 0.000 . . . . . . A 123 PRO HB3 . 34528 1 1465 . 1 . 1 126 126 PRO HG2 H 1 1.994 0.000 . . . . . . A 123 PRO HG2 . 34528 1 1466 . 1 . 1 126 126 PRO HG3 H 1 1.994 0.000 . . . . . . A 123 PRO HG3 . 34528 1 1467 . 1 . 1 126 126 PRO HD2 H 1 3.707 0.000 . . . . . . A 123 PRO HD2 . 34528 1 1468 . 1 . 1 126 126 PRO HD3 H 1 3.907 0.000 . . . . . . A 123 PRO HD3 . 34528 1 1469 . 1 . 1 126 126 PRO CA C 13 62.759 0.000 . . . . . . A 123 PRO CA . 34528 1 1470 . 1 . 1 126 126 PRO CB C 13 31.432 0.002 . . . . . . A 123 PRO CB . 34528 1 1471 . 1 . 1 126 126 PRO CG C 13 27.405 0.000 . . . . . . A 123 PRO CG . 34528 1 1472 . 1 . 1 126 126 PRO CD C 13 50.712 0.011 . . . . . . A 123 PRO CD . 34528 1 1473 . 1 . 1 127 127 VAL H H 1 8.100 0.000 . . . . . . A 124 VAL H . 34528 1 1474 . 1 . 1 127 127 VAL HA H 1 4.134 0.000 . . . . . . A 124 VAL HA . 34528 1 1475 . 1 . 1 127 127 VAL HB H 1 2.005 0.000 . . . . . . A 124 VAL HB . 34528 1 1476 . 1 . 1 127 127 VAL HG11 H 1 0.887 0.000 . . . . . . A 124 VAL HG11 . 34528 1 1477 . 1 . 1 127 127 VAL HG12 H 1 0.887 0.000 . . . . . . A 124 VAL HG12 . 34528 1 1478 . 1 . 1 127 127 VAL HG13 H 1 0.887 0.000 . . . . . . A 124 VAL HG13 . 34528 1 1479 . 1 . 1 127 127 VAL HG21 H 1 0.910 0.000 . . . . . . A 124 VAL HG21 . 34528 1 1480 . 1 . 1 127 127 VAL HG22 H 1 0.910 0.000 . . . . . . A 124 VAL HG22 . 34528 1 1481 . 1 . 1 127 127 VAL HG23 H 1 0.910 0.000 . . . . . . A 124 VAL HG23 . 34528 1 1482 . 1 . 1 127 127 VAL CA C 13 61.634 0.000 . . . . . . A 124 VAL CA . 34528 1 1483 . 1 . 1 127 127 VAL CB C 13 33.403 0.000 . . . . . . A 124 VAL CB . 34528 1 1484 . 1 . 1 127 127 VAL CG1 C 13 20.868 0.000 . . . . . . A 124 VAL CG1 . 34528 1 1485 . 1 . 1 127 127 VAL CG2 C 13 21.544 0.000 . . . . . . A 124 VAL CG2 . 34528 1 1486 . 1 . 1 127 127 VAL N N 15 119.832 0.000 . . . . . . A 124 VAL N . 34528 1 1487 . 1 . 1 128 128 SER H H 1 8.550 0.000 . . . . . . A 125 SER H . 34528 1 1488 . 1 . 1 128 128 SER HA H 1 4.814 0.000 . . . . . . A 125 SER HA . 34528 1 1489 . 1 . 1 128 128 SER HB2 H 1 3.915 0.000 . . . . . . A 125 SER HB2 . 34528 1 1490 . 1 . 1 128 128 SER HB3 H 1 3.915 0.000 . . . . . . A 125 SER HB3 . 34528 1 1491 . 1 . 1 128 128 SER CA C 13 56.188 0.000 . . . . . . A 125 SER CA . 34528 1 1492 . 1 . 1 128 128 SER CB C 13 63.568 0.000 . . . . . . A 125 SER CB . 34528 1 1493 . 1 . 1 128 128 SER N N 15 121.584 0.000 . . . . . . A 125 SER N . 34528 1 1494 . 1 . 1 129 129 PRO HA H 1 4.517 0.000 . . . . . . A 126 PRO HA . 34528 1 1495 . 1 . 1 129 129 PRO HB2 H 1 1.960 0.000 . . . . . . A 126 PRO HB2 . 34528 1 1496 . 1 . 1 129 129 PRO HB3 H 1 2.293 0.000 . . . . . . A 126 PRO HB3 . 34528 1 1497 . 1 . 1 129 129 PRO HG2 H 1 2.014 0.000 . . . . . . A 126 PRO HG2 . 34528 1 1498 . 1 . 1 129 129 PRO HG3 H 1 2.014 0.000 . . . . . . A 126 PRO HG3 . 34528 1 1499 . 1 . 1 129 129 PRO HD2 H 1 3.802 0.000 . . . . . . A 126 PRO HD2 . 34528 1 1500 . 1 . 1 129 129 PRO HD3 H 1 3.860 0.000 . . . . . . A 126 PRO HD3 . 34528 1 1501 . 1 . 1 129 129 PRO CA C 13 63.617 0.000 . . . . . . A 126 PRO CA . 34528 1 1502 . 1 . 1 129 129 PRO CB C 13 32.087 0.004 . . . . . . A 126 PRO CB . 34528 1 1503 . 1 . 1 129 129 PRO CG C 13 27.417 0.000 . . . . . . A 126 PRO CG . 34528 1 1504 . 1 . 1 129 129 PRO CD C 13 50.932 0.002 . . . . . . A 126 PRO CD . 34528 1 1505 . 1 . 1 130 130 ILE H H 1 8.129 0.000 . . . . . . A 127 ILE H . 34528 1 1506 . 1 . 1 130 130 ILE HA H 1 4.169 0.000 . . . . . . A 127 ILE HA . 34528 1 1507 . 1 . 1 130 130 ILE HB H 1 1.833 0.000 . . . . . . A 127 ILE HB . 34528 1 1508 . 1 . 1 130 130 ILE HG12 H 1 1.141 0.000 . . . . . . A 127 ILE HG12 . 34528 1 1509 . 1 . 1 130 130 ILE HG13 H 1 1.392 0.000 . . . . . . A 127 ILE HG13 . 34528 1 1510 . 1 . 1 130 130 ILE HG21 H 1 0.860 0.000 . . . . . . A 127 ILE HG21 . 34528 1 1511 . 1 . 1 130 130 ILE HG22 H 1 0.860 0.000 . . . . . . A 127 ILE HG22 . 34528 1 1512 . 1 . 1 130 130 ILE HG23 H 1 0.860 0.000 . . . . . . A 127 ILE HG23 . 34528 1 1513 . 1 . 1 130 130 ILE HD11 H 1 0.738 0.000 . . . . . . A 127 ILE HD11 . 34528 1 1514 . 1 . 1 130 130 ILE HD12 H 1 0.738 0.000 . . . . . . A 127 ILE HD12 . 34528 1 1515 . 1 . 1 130 130 ILE HD13 H 1 0.738 0.000 . . . . . . A 127 ILE HD13 . 34528 1 1516 . 1 . 1 130 130 ILE CA C 13 61.343 0.000 . . . . . . A 127 ILE CA . 34528 1 1517 . 1 . 1 130 130 ILE CB C 13 38.658 0.000 . . . . . . A 127 ILE CB . 34528 1 1518 . 1 . 1 130 130 ILE CG1 C 13 27.496 0.000 . . . . . . A 127 ILE CG1 . 34528 1 1519 . 1 . 1 130 130 ILE CG2 C 13 17.598 0.000 . . . . . . A 127 ILE CG2 . 34528 1 1520 . 1 . 1 130 130 ILE CD1 C 13 13.099 0.000 . . . . . . A 127 ILE CD1 . 34528 1 1521 . 1 . 1 130 130 ILE N N 15 119.384 0.000 . . . . . . A 127 ILE N . 34528 1 1522 . 1 . 1 131 131 SER H H 1 8.285 0.000 . . . . . . A 128 SER H . 34528 1 1523 . 1 . 1 131 131 SER HA H 1 4.436 0.000 . . . . . . A 128 SER HA . 34528 1 1524 . 1 . 1 131 131 SER HB2 H 1 3.870 0.000 . . . . . . A 128 SER HB2 . 34528 1 1525 . 1 . 1 131 131 SER HB3 H 1 3.910 0.000 . . . . . . A 128 SER HB3 . 34528 1 1526 . 1 . 1 131 131 SER CA C 13 58.242 0.000 . . . . . . A 128 SER CA . 34528 1 1527 . 1 . 1 131 131 SER CB C 13 63.567 0.003 . . . . . . A 128 SER CB . 34528 1 1528 . 1 . 1 131 131 SER N N 15 118.990 0.000 . . . . . . A 128 SER N . 34528 1 1529 . 1 . 1 132 132 GLN HA H 1 4.259 0.000 . . . . . . A 129 GLN HA . 34528 1 1530 . 1 . 1 132 132 GLN HB2 H 1 1.905 0.000 . . . . . . A 129 GLN HB2 . 34528 1 1531 . 1 . 1 132 132 GLN HB3 H 1 2.047 0.000 . . . . . . A 129 GLN HB3 . 34528 1 1532 . 1 . 1 132 132 GLN HG2 H 1 2.257 0.000 . . . . . . A 129 GLN HG2 . 34528 1 1533 . 1 . 1 132 132 GLN HG3 H 1 2.257 0.000 . . . . . . A 129 GLN HG3 . 34528 1 1534 . 1 . 1 132 132 GLN HE21 H 1 6.722 0.000 . . . . . . A 129 GLN HE21 . 34528 1 1535 . 1 . 1 132 132 GLN HE22 H 1 7.411 0.000 . . . . . . A 129 GLN HE22 . 34528 1 1536 . 1 . 1 132 132 GLN CA C 13 56.177 0.000 . . . . . . A 129 GLN CA . 34528 1 1537 . 1 . 1 132 132 GLN CB C 13 29.045 0.000 . . . . . . A 129 GLN CB . 34528 1 1538 . 1 . 1 132 132 GLN CG C 13 33.708 0.000 . . . . . . A 129 GLN CG . 34528 1 1539 . 1 . 1 132 132 GLN NE2 N 15 112.031 0.001 . . . . . . A 129 GLN NE2 . 34528 1 1540 . 1 . 1 133 133 GLY H H 1 8.252 0.000 . . . . . . A 130 GLY H . 34528 1 1541 . 1 . 1 133 133 GLY HA2 H 1 3.003 0.000 . . . . . . A 130 GLY HA2 . 34528 1 1542 . 1 . 1 133 133 GLY HA3 H 1 3.652 0.000 . . . . . . A 130 GLY HA3 . 34528 1 1543 . 1 . 1 133 133 GLY CA C 13 45.204 0.005 . . . . . . A 130 GLY CA . 34528 1 1544 . 1 . 1 133 133 GLY N N 15 109.335 0.000 . . . . . . A 130 GLY N . 34528 1 1545 . 1 . 1 134 134 ALA H H 1 8.165 0.000 . . . . . . A 131 ALA H . 34528 1 1546 . 1 . 1 134 134 ALA HA H 1 4.279 0.000 . . . . . . A 131 ALA HA . 34528 1 1547 . 1 . 1 134 134 ALA HB1 H 1 1.446 0.000 . . . . . . A 131 ALA HB1 . 34528 1 1548 . 1 . 1 134 134 ALA HB2 H 1 1.446 0.000 . . . . . . A 131 ALA HB2 . 34528 1 1549 . 1 . 1 134 134 ALA HB3 H 1 1.446 0.000 . . . . . . A 131 ALA HB3 . 34528 1 1550 . 1 . 1 134 134 ALA CA C 13 53.681 0.000 . . . . . . A 131 ALA CA . 34528 1 1551 . 1 . 1 134 134 ALA CB C 13 19.024 0.000 . . . . . . A 131 ALA CB . 34528 1 1552 . 1 . 1 134 134 ALA N N 15 124.851 0.000 . . . . . . A 131 ALA N . 34528 1 1553 . 1 . 1 135 135 SER H H 1 8.431 0.000 . . . . . . A 132 SER H . 34528 1 1554 . 1 . 1 135 135 SER HA H 1 4.614 0.000 . . . . . . A 132 SER HA . 34528 1 1555 . 1 . 1 135 135 SER HB2 H 1 4.016 0.000 . . . . . . A 132 SER HB2 . 34528 1 1556 . 1 . 1 135 135 SER HB3 H 1 4.165 0.000 . . . . . . A 132 SER HB3 . 34528 1 1557 . 1 . 1 135 135 SER CA C 13 58.470 0.000 . . . . . . A 132 SER CA . 34528 1 1558 . 1 . 1 135 135 SER CB C 13 63.798 0.002 . . . . . . A 132 SER CB . 34528 1 1559 . 1 . 1 135 135 SER N N 15 113.685 0.000 . . . . . . A 132 SER N . 34528 1 1560 . 1 . 1 136 136 TRP H H 1 8.444 0.000 . . . . . . A 133 TRP H . 34528 1 1561 . 1 . 1 136 136 TRP HA H 1 4.562 0.000 . . . . . . A 133 TRP HA . 34528 1 1562 . 1 . 1 136 136 TRP HB2 H 1 3.222 0.000 . . . . . . A 133 TRP HB2 . 34528 1 1563 . 1 . 1 136 136 TRP HB3 H 1 3.222 0.000 . . . . . . A 133 TRP HB3 . 34528 1 1564 . 1 . 1 136 136 TRP HD1 H 1 7.025 0.000 . . . . . . A 133 TRP HD1 . 34528 1 1565 . 1 . 1 136 136 TRP HE1 H 1 10.035 0.000 . . . . . . A 133 TRP HE1 . 34528 1 1566 . 1 . 1 136 136 TRP HE3 H 1 7.582 0.000 . . . . . . A 133 TRP HE3 . 34528 1 1567 . 1 . 1 136 136 TRP HZ2 H 1 7.264 0.000 . . . . . . A 133 TRP HZ2 . 34528 1 1568 . 1 . 1 136 136 TRP HH2 H 1 6.836 0.000 . . . . . . A 133 TRP HH2 . 34528 1 1569 . 1 . 1 136 136 TRP CA C 13 58.904 0.000 . . . . . . A 133 TRP CA . 34528 1 1570 . 1 . 1 136 136 TRP CB C 13 28.677 0.000 . . . . . . A 133 TRP CB . 34528 1 1571 . 1 . 1 136 136 TRP CD1 C 13 124.451 0.000 . . . . . . A 133 TRP CD1 . 34528 1 1572 . 1 . 1 136 136 TRP CE3 C 13 121.065 0.000 . . . . . . A 133 TRP CE3 . 34528 1 1573 . 1 . 1 136 136 TRP CZ2 C 13 113.734 0.000 . . . . . . A 133 TRP CZ2 . 34528 1 1574 . 1 . 1 136 136 TRP CH2 C 13 123.098 0.000 . . . . . . A 133 TRP CH2 . 34528 1 1575 . 1 . 1 136 136 TRP N N 15 123.154 0.000 . . . . . . A 133 TRP N . 34528 1 1576 . 1 . 1 136 136 TRP NE1 N 15 128.017 0.000 . . . . . . A 133 TRP NE1 . 34528 1 1577 . 1 . 1 137 137 ALA H H 1 8.495 0.000 . . . . . . A 134 ALA H . 34528 1 1578 . 1 . 1 137 137 ALA HA H 1 4.275 0.000 . . . . . . A 134 ALA HA . 34528 1 1579 . 1 . 1 137 137 ALA HB1 H 1 1.524 0.000 . . . . . . A 134 ALA HB1 . 34528 1 1580 . 1 . 1 137 137 ALA HB2 H 1 1.524 0.000 . . . . . . A 134 ALA HB2 . 34528 1 1581 . 1 . 1 137 137 ALA HB3 H 1 1.524 0.000 . . . . . . A 134 ALA HB3 . 34528 1 1582 . 1 . 1 137 137 ALA CA C 13 55.625 0.000 . . . . . . A 134 ALA CA . 34528 1 1583 . 1 . 1 137 137 ALA CB C 13 17.902 0.000 . . . . . . A 134 ALA CB . 34528 1 1584 . 1 . 1 137 137 ALA N N 15 120.882 0.000 . . . . . . A 134 ALA N . 34528 1 1585 . 1 . 1 138 138 GLN H H 1 7.934 0.000 . . . . . . A 135 GLN H . 34528 1 1586 . 1 . 1 138 138 GLN HA H 1 4.138 0.000 . . . . . . A 135 GLN HA . 34528 1 1587 . 1 . 1 138 138 GLN HB2 H 1 2.199 0.000 . . . . . . A 135 GLN HB2 . 34528 1 1588 . 1 . 1 138 138 GLN HG2 H 1 2.458 0.000 . . . . . . A 135 GLN HG2 . 34528 1 1589 . 1 . 1 138 138 GLN HE21 H 1 6.938 0.000 . . . . . . A 135 GLN HE21 . 34528 1 1590 . 1 . 1 138 138 GLN HE22 H 1 7.613 0.000 . . . . . . A 135 GLN HE22 . 34528 1 1591 . 1 . 1 138 138 GLN CA C 13 58.927 0.000 . . . . . . A 135 GLN CA . 34528 1 1592 . 1 . 1 138 138 GLN CB C 13 28.484 0.000 . . . . . . A 135 GLN CB . 34528 1 1593 . 1 . 1 138 138 GLN CG C 13 34.166 0.000 . . . . . . A 135 GLN CG . 34528 1 1594 . 1 . 1 138 138 GLN N N 15 119.272 0.000 . . . . . . A 135 GLN N . 34528 1 1595 . 1 . 1 138 138 GLN NE2 N 15 112.310 0.001 . . . . . . A 135 GLN NE2 . 34528 1 1596 . 1 . 1 139 139 GLU H H 1 7.856 0.000 . . . . . . A 136 GLU H . 34528 1 1597 . 1 . 1 139 139 GLU HA H 1 3.849 0.000 . . . . . . A 136 GLU HA . 34528 1 1598 . 1 . 1 139 139 GLU HB2 H 1 1.978 0.000 . . . . . . A 136 GLU HB2 . 34528 1 1599 . 1 . 1 139 139 GLU HB3 H 1 1.978 0.000 . . . . . . A 136 GLU HB3 . 34528 1 1600 . 1 . 1 139 139 GLU HG2 H 1 2.509 0.000 . . . . . . A 136 GLU HG2 . 34528 1 1601 . 1 . 1 139 139 GLU HG3 H 1 2.509 0.000 . . . . . . A 136 GLU HG3 . 34528 1 1602 . 1 . 1 139 139 GLU CA C 13 58.946 0.000 . . . . . . A 136 GLU CA . 34528 1 1603 . 1 . 1 139 139 GLU CB C 13 29.854 0.000 . . . . . . A 136 GLU CB . 34528 1 1604 . 1 . 1 139 139 GLU CG C 13 36.283 0.000 . . . . . . A 136 GLU CG . 34528 1 1605 . 1 . 1 139 139 GLU N N 15 121.087 0.000 . . . . . . A 136 GLU N . 34528 1 1606 . 1 . 1 140 140 ASP H H 1 8.882 0.000 . . . . . . A 137 ASP H . 34528 1 1607 . 1 . 1 140 140 ASP HA H 1 4.534 0.000 . . . . . . A 137 ASP HA . 34528 1 1608 . 1 . 1 140 140 ASP HB2 H 1 2.672 0.000 . . . . . . A 137 ASP HB2 . 34528 1 1609 . 1 . 1 140 140 ASP HB3 H 1 2.928 0.000 . . . . . . A 137 ASP HB3 . 34528 1 1610 . 1 . 1 140 140 ASP CA C 13 57.098 0.000 . . . . . . A 137 ASP CA . 34528 1 1611 . 1 . 1 140 140 ASP CB C 13 39.924 0.000 . . . . . . A 137 ASP CB . 34528 1 1612 . 1 . 1 140 140 ASP N N 15 118.530 0.000 . . . . . . A 137 ASP N . 34528 1 1613 . 1 . 1 141 141 GLN H H 1 7.519 0.000 . . . . . . A 138 GLN H . 34528 1 1614 . 1 . 1 141 141 GLN HA H 1 3.943 0.000 . . . . . . A 138 GLN HA . 34528 1 1615 . 1 . 1 141 141 GLN HB2 H 1 2.206 0.000 . . . . . . A 138 GLN HB2 . 34528 1 1616 . 1 . 1 141 141 GLN HB3 H 1 2.206 0.000 . . . . . . A 138 GLN HB3 . 34528 1 1617 . 1 . 1 141 141 GLN HG2 H 1 2.427 0.000 . . . . . . A 138 GLN HG2 . 34528 1 1618 . 1 . 1 141 141 GLN HG3 H 1 2.518 0.000 . . . . . . A 138 GLN HG3 . 34528 1 1619 . 1 . 1 141 141 GLN HE21 H 1 7.587 0.000 . . . . . . A 138 GLN HE21 . 34528 1 1620 . 1 . 1 141 141 GLN HE22 H 1 7.044 0.000 . . . . . . A 138 GLN HE22 . 34528 1 1621 . 1 . 1 141 141 GLN CA C 13 58.606 0.000 . . . . . . A 138 GLN CA . 34528 1 1622 . 1 . 1 141 141 GLN CB C 13 28.423 0.000 . . . . . . A 138 GLN CB . 34528 1 1623 . 1 . 1 141 141 GLN CG C 13 33.919 0.004 . . . . . . A 138 GLN CG . 34528 1 1624 . 1 . 1 141 141 GLN N N 15 117.363 0.000 . . . . . . A 138 GLN N . 34528 1 1625 . 1 . 1 141 141 GLN NE2 N 15 114.083 0.000 . . . . . . A 138 GLN NE2 . 34528 1 1626 . 1 . 1 142 142 GLN H H 1 7.678 0.000 . . . . . . A 139 GLN H . 34528 1 1627 . 1 . 1 142 142 GLN HA H 1 4.134 0.000 . . . . . . A 139 GLN HA . 34528 1 1628 . 1 . 1 142 142 GLN HB2 H 1 2.185 0.000 . . . . . . A 139 GLN HB2 . 34528 1 1629 . 1 . 1 142 142 GLN HB3 H 1 2.185 0.000 . . . . . . A 139 GLN HB3 . 34528 1 1630 . 1 . 1 142 142 GLN HG2 H 1 2.464 0.000 . . . . . . A 139 GLN HG2 . 34528 1 1631 . 1 . 1 142 142 GLN HG3 H 1 2.559 0.000 . . . . . . A 139 GLN HG3 . 34528 1 1632 . 1 . 1 142 142 GLN CA C 13 58.967 0.000 . . . . . . A 139 GLN CA . 34528 1 1633 . 1 . 1 142 142 GLN CB C 13 28.224 0.000 . . . . . . A 139 GLN CB . 34528 1 1634 . 1 . 1 142 142 GLN CG C 13 33.882 0.000 . . . . . . A 139 GLN CG . 34528 1 1635 . 1 . 1 142 142 GLN N N 15 119.685 0.000 . . . . . . A 139 GLN N . 34528 1 1636 . 1 . 1 143 143 ASP H H 1 9.307 0.000 . . . . . . A 140 ASP H . 34528 1 1637 . 1 . 1 143 143 ASP HA H 1 4.103 0.000 . . . . . . A 140 ASP HA . 34528 1 1638 . 1 . 1 143 143 ASP HB2 H 1 2.117 0.000 . . . . . . A 140 ASP HB2 . 34528 1 1639 . 1 . 1 143 143 ASP HB3 H 1 2.868 0.000 . . . . . . A 140 ASP HB3 . 34528 1 1640 . 1 . 1 143 143 ASP CA C 13 57.302 0.000 . . . . . . A 140 ASP CA . 34528 1 1641 . 1 . 1 143 143 ASP CB C 13 40.424 0.002 . . . . . . A 140 ASP CB . 34528 1 1642 . 1 . 1 143 143 ASP N N 15 122.267 0.000 . . . . . . A 140 ASP N . 34528 1 1643 . 1 . 1 144 144 ALA H H 1 8.773 0.000 . . . . . . A 141 ALA H . 34528 1 1644 . 1 . 1 144 144 ALA HA H 1 4.258 0.000 . . . . . . A 141 ALA HA . 34528 1 1645 . 1 . 1 144 144 ALA HB1 H 1 1.416 0.000 . . . . . . A 141 ALA HB1 . 34528 1 1646 . 1 . 1 144 144 ALA HB2 H 1 1.416 0.000 . . . . . . A 141 ALA HB2 . 34528 1 1647 . 1 . 1 144 144 ALA HB3 H 1 1.416 0.000 . . . . . . A 141 ALA HB3 . 34528 1 1648 . 1 . 1 144 144 ALA CA C 13 55.372 0.000 . . . . . . A 141 ALA CA . 34528 1 1649 . 1 . 1 144 144 ALA CB C 13 19.186 0.000 . . . . . . A 141 ALA CB . 34528 1 1650 . 1 . 1 144 144 ALA N N 15 122.073 0.000 . . . . . . A 141 ALA N . 34528 1 1651 . 1 . 1 145 145 ASP H H 1 8.152 0.000 . . . . . . A 142 ASP H . 34528 1 1652 . 1 . 1 145 145 ASP HA H 1 4.469 0.000 . . . . . . A 142 ASP HA . 34528 1 1653 . 1 . 1 145 145 ASP HB2 H 1 2.765 0.000 . . . . . . A 142 ASP HB2 . 34528 1 1654 . 1 . 1 145 145 ASP HB3 H 1 2.955 0.000 . . . . . . A 142 ASP HB3 . 34528 1 1655 . 1 . 1 145 145 ASP CA C 13 57.553 0.000 . . . . . . A 142 ASP CA . 34528 1 1656 . 1 . 1 145 145 ASP CB C 13 40.777 0.001 . . . . . . A 142 ASP CB . 34528 1 1657 . 1 . 1 145 145 ASP N N 15 119.460 0.000 . . . . . . A 142 ASP N . 34528 1 1658 . 1 . 1 146 146 GLU H H 1 8.257 0.000 . . . . . . A 143 GLU H . 34528 1 1659 . 1 . 1 146 146 GLU HA H 1 4.106 0.000 . . . . . . A 143 GLU HA . 34528 1 1660 . 1 . 1 146 146 GLU HB2 H 1 2.109 0.000 . . . . . . A 143 GLU HB2 . 34528 1 1661 . 1 . 1 146 146 GLU HB3 H 1 2.287 0.000 . . . . . . A 143 GLU HB3 . 34528 1 1662 . 1 . 1 146 146 GLU HG2 H 1 2.304 0.000 . . . . . . A 143 GLU HG2 . 34528 1 1663 . 1 . 1 146 146 GLU HG3 H 1 2.546 0.000 . . . . . . A 143 GLU HG3 . 34528 1 1664 . 1 . 1 146 146 GLU CA C 13 59.988 0.000 . . . . . . A 143 GLU CA . 34528 1 1665 . 1 . 1 146 146 GLU CB C 13 29.433 0.018 . . . . . . A 143 GLU CB . 34528 1 1666 . 1 . 1 146 146 GLU CG C 13 36.640 0.002 . . . . . . A 143 GLU CG . 34528 1 1667 . 1 . 1 146 146 GLU N N 15 121.540 0.000 . . . . . . A 143 GLU N . 34528 1 1668 . 1 . 1 147 147 ASP H H 1 8.905 0.000 . . . . . . A 144 ASP H . 34528 1 1669 . 1 . 1 147 147 ASP HA H 1 4.759 0.000 . . . . . . A 144 ASP HA . 34528 1 1670 . 1 . 1 147 147 ASP HB2 H 1 2.821 0.000 . . . . . . A 144 ASP HB2 . 34528 1 1671 . 1 . 1 147 147 ASP HB3 H 1 2.821 0.000 . . . . . . A 144 ASP HB3 . 34528 1 1672 . 1 . 1 147 147 ASP CA C 13 57.826 0.000 . . . . . . A 144 ASP CA . 34528 1 1673 . 1 . 1 147 147 ASP CB C 13 40.887 0.000 . . . . . . A 144 ASP CB . 34528 1 1674 . 1 . 1 147 147 ASP N N 15 121.920 0.000 . . . . . . A 144 ASP N . 34528 1 1675 . 1 . 1 148 148 ARG H H 1 8.758 0.000 . . . . . . A 145 ARG H . 34528 1 1676 . 1 . 1 148 148 ARG HA H 1 4.250 0.000 . . . . . . A 145 ARG HA . 34528 1 1677 . 1 . 1 148 148 ARG HB2 H 1 2.146 0.000 . . . . . . A 145 ARG HB2 . 34528 1 1678 . 1 . 1 148 148 ARG HB3 H 1 2.255 0.000 . . . . . . A 145 ARG HB3 . 34528 1 1679 . 1 . 1 148 148 ARG HG2 H 1 1.810 0.000 . . . . . . A 145 ARG HG2 . 34528 1 1680 . 1 . 1 148 148 ARG HG3 H 1 1.937 0.000 . . . . . . A 145 ARG HG3 . 34528 1 1681 . 1 . 1 148 148 ARG HD2 H 1 3.266 0.000 . . . . . . A 145 ARG HD2 . 34528 1 1682 . 1 . 1 148 148 ARG HD3 H 1 3.397 0.000 . . . . . . A 145 ARG HD3 . 34528 1 1683 . 1 . 1 148 148 ARG CA C 13 60.113 0.000 . . . . . . A 145 ARG CA . 34528 1 1684 . 1 . 1 148 148 ARG CB C 13 30.031 0.008 . . . . . . A 145 ARG CB . 34528 1 1685 . 1 . 1 148 148 ARG CG C 13 27.050 0.005 . . . . . . A 145 ARG CG . 34528 1 1686 . 1 . 1 148 148 ARG CD C 13 43.777 0.001 . . . . . . A 145 ARG CD . 34528 1 1687 . 1 . 1 148 148 ARG N N 15 123.171 0.000 . . . . . . A 145 ARG N . 34528 1 1688 . 1 . 1 149 149 ARG H H 1 8.446 0.000 . . . . . . A 146 ARG H . 34528 1 1689 . 1 . 1 149 149 ARG HA H 1 4.098 0.000 . . . . . . A 146 ARG HA . 34528 1 1690 . 1 . 1 149 149 ARG HB2 H 1 2.005 0.000 . . . . . . A 146 ARG HB2 . 34528 1 1691 . 1 . 1 149 149 ARG HB3 H 1 2.005 0.000 . . . . . . A 146 ARG HB3 . 34528 1 1692 . 1 . 1 149 149 ARG HG2 H 1 1.912 0.000 . . . . . . A 146 ARG HG2 . 34528 1 1693 . 1 . 1 149 149 ARG HG3 H 1 2.013 0.000 . . . . . . A 146 ARG HG3 . 34528 1 1694 . 1 . 1 149 149 ARG HD2 H 1 3.288 0.000 . . . . . . A 146 ARG HD2 . 34528 1 1695 . 1 . 1 149 149 ARG HD3 H 1 3.288 0.000 . . . . . . A 146 ARG HD3 . 34528 1 1696 . 1 . 1 149 149 ARG CA C 13 59.783 0.000 . . . . . . A 146 ARG CA . 34528 1 1697 . 1 . 1 149 149 ARG CB C 13 30.241 0.000 . . . . . . A 146 ARG CB . 34528 1 1698 . 1 . 1 149 149 ARG CG C 13 27.141 0.019 . . . . . . A 146 ARG CG . 34528 1 1699 . 1 . 1 149 149 ARG CD C 13 43.392 0.000 . . . . . . A 146 ARG CD . 34528 1 1700 . 1 . 1 149 149 ARG N N 15 120.894 0.000 . . . . . . A 146 ARG N . 34528 1 1701 . 1 . 1 150 150 ALA H H 1 8.180 0.000 . . . . . . A 147 ALA H . 34528 1 1702 . 1 . 1 150 150 ALA HA H 1 4.209 0.000 . . . . . . A 147 ALA HA . 34528 1 1703 . 1 . 1 150 150 ALA HB1 H 1 1.691 0.000 . . . . . . A 147 ALA HB1 . 34528 1 1704 . 1 . 1 150 150 ALA HB2 H 1 1.691 0.000 . . . . . . A 147 ALA HB2 . 34528 1 1705 . 1 . 1 150 150 ALA HB3 H 1 1.691 0.000 . . . . . . A 147 ALA HB3 . 34528 1 1706 . 1 . 1 150 150 ALA CA C 13 55.334 0.000 . . . . . . A 147 ALA CA . 34528 1 1707 . 1 . 1 150 150 ALA CB C 13 18.116 0.000 . . . . . . A 147 ALA CB . 34528 1 1708 . 1 . 1 150 150 ALA N N 15 120.677 0.000 . . . . . . A 147 ALA N . 34528 1 1709 . 1 . 1 151 151 PHE H H 1 7.820 0.000 . . . . . . A 148 PHE H . 34528 1 1710 . 1 . 1 151 151 PHE HA H 1 4.396 0.000 . . . . . . A 148 PHE HA . 34528 1 1711 . 1 . 1 151 151 PHE HB2 H 1 3.241 0.000 . . . . . . A 148 PHE HB2 . 34528 1 1712 . 1 . 1 151 151 PHE HB3 H 1 3.241 0.000 . . . . . . A 148 PHE HB3 . 34528 1 1713 . 1 . 1 151 151 PHE HD1 H 1 7.014 0.000 . . . . . . A 148 PHE HD1 . 34528 1 1714 . 1 . 1 151 151 PHE HD2 H 1 7.014 0.000 . . . . . . A 148 PHE HD2 . 34528 1 1715 . 1 . 1 151 151 PHE HE1 H 1 7.316 0.000 . . . . . . A 148 PHE HE1 . 34528 1 1716 . 1 . 1 151 151 PHE HE2 H 1 7.316 0.000 . . . . . . A 148 PHE HE2 . 34528 1 1717 . 1 . 1 151 151 PHE CA C 13 60.042 0.000 . . . . . . A 148 PHE CA . 34528 1 1718 . 1 . 1 151 151 PHE CB C 13 40.096 0.000 . . . . . . A 148 PHE CB . 34528 1 1719 . 1 . 1 151 151 PHE CD1 C 13 131.336 0.000 . . . . . . A 148 PHE CD1 . 34528 1 1720 . 1 . 1 151 151 PHE CD2 C 13 131.336 0.000 . . . . . . A 148 PHE CD2 . 34528 1 1721 . 1 . 1 151 151 PHE CE1 C 13 132.036 0.000 . . . . . . A 148 PHE CE1 . 34528 1 1722 . 1 . 1 151 151 PHE CE2 C 13 132.036 0.000 . . . . . . A 148 PHE CE2 . 34528 1 1723 . 1 . 1 151 151 PHE N N 15 118.939 0.000 . . . . . . A 148 PHE N . 34528 1 1724 . 1 . 1 152 152 GLN H H 1 8.401 0.000 . . . . . . A 149 GLN H . 34528 1 1725 . 1 . 1 152 152 GLN HA H 1 3.762 0.000 . . . . . . A 149 GLN HA . 34528 1 1726 . 1 . 1 152 152 GLN HB2 H 1 2.125 0.000 . . . . . . A 149 GLN HB2 . 34528 1 1727 . 1 . 1 152 152 GLN HB3 H 1 2.198 0.000 . . . . . . A 149 GLN HB3 . 34528 1 1728 . 1 . 1 152 152 GLN HG2 H 1 2.490 0.000 . . . . . . A 149 GLN HG2 . 34528 1 1729 . 1 . 1 152 152 GLN HG3 H 1 2.695 0.000 . . . . . . A 149 GLN HG3 . 34528 1 1730 . 1 . 1 152 152 GLN HE21 H 1 7.556 0.000 . . . . . . A 149 GLN HE21 . 34528 1 1731 . 1 . 1 152 152 GLN HE22 H 1 6.977 0.000 . . . . . . A 149 GLN HE22 . 34528 1 1732 . 1 . 1 152 152 GLN CA C 13 57.969 0.000 . . . . . . A 149 GLN CA . 34528 1 1733 . 1 . 1 152 152 GLN CB C 13 28.586 0.001 . . . . . . A 149 GLN CB . 34528 1 1734 . 1 . 1 152 152 GLN CG C 13 34.418 0.002 . . . . . . A 149 GLN CG . 34528 1 1735 . 1 . 1 152 152 GLN N N 15 118.578 0.000 . . . . . . A 149 GLN N . 34528 1 1736 . 1 . 1 152 152 GLN NE2 N 15 111.409 0.001 . . . . . . A 149 GLN NE2 . 34528 1 1737 . 1 . 1 153 153 MET H H 1 7.658 0.000 . . . . . . A 150 MET H . 34528 1 1738 . 1 . 1 153 153 MET HA H 1 4.320 0.000 . . . . . . A 150 MET HA . 34528 1 1739 . 1 . 1 153 153 MET HB2 H 1 2.131 0.000 . . . . . . A 150 MET HB2 . 34528 1 1740 . 1 . 1 153 153 MET HB3 H 1 2.186 0.000 . . . . . . A 150 MET HB3 . 34528 1 1741 . 1 . 1 153 153 MET HG2 H 1 2.668 0.000 . . . . . . A 150 MET HG2 . 34528 1 1742 . 1 . 1 153 153 MET HG3 H 1 2.729 0.000 . . . . . . A 150 MET HG3 . 34528 1 1743 . 1 . 1 153 153 MET HE1 H 1 2.109 0.000 . . . . . . A 150 MET HE1 . 34528 1 1744 . 1 . 1 153 153 MET HE2 H 1 2.109 0.000 . . . . . . A 150 MET HE2 . 34528 1 1745 . 1 . 1 153 153 MET HE3 H 1 2.109 0.000 . . . . . . A 150 MET HE3 . 34528 1 1746 . 1 . 1 153 153 MET CA C 13 56.345 0.000 . . . . . . A 150 MET CA . 34528 1 1747 . 1 . 1 153 153 MET CB C 13 32.646 0.005 . . . . . . A 150 MET CB . 34528 1 1748 . 1 . 1 153 153 MET CG C 13 32.116 0.000 . . . . . . A 150 MET CG . 34528 1 1749 . 1 . 1 153 153 MET CE C 13 16.789 0.000 . . . . . . A 150 MET CE . 34528 1 1750 . 1 . 1 153 153 MET N N 15 116.278 0.000 . . . . . . A 150 MET N . 34528 1 1751 . 1 . 1 154 154 LEU H H 1 7.441 0.000 . . . . . . A 151 LEU H . 34528 1 1752 . 1 . 1 154 154 LEU HA H 1 4.229 0.000 . . . . . . A 151 LEU HA . 34528 1 1753 . 1 . 1 154 154 LEU HB2 H 1 1.494 0.000 . . . . . . A 151 LEU HB2 . 34528 1 1754 . 1 . 1 154 154 LEU HB3 H 1 1.653 0.000 . . . . . . A 151 LEU HB3 . 34528 1 1755 . 1 . 1 154 154 LEU HG H 1 1.796 0.000 . . . . . . A 151 LEU HG . 34528 1 1756 . 1 . 1 154 154 LEU HD11 H 1 0.907 0.000 . . . . . . A 151 LEU HD11 . 34528 1 1757 . 1 . 1 154 154 LEU HD12 H 1 0.907 0.000 . . . . . . A 151 LEU HD12 . 34528 1 1758 . 1 . 1 154 154 LEU HD13 H 1 0.907 0.000 . . . . . . A 151 LEU HD13 . 34528 1 1759 . 1 . 1 154 154 LEU HD21 H 1 0.983 0.000 . . . . . . A 151 LEU HD21 . 34528 1 1760 . 1 . 1 154 154 LEU HD22 H 1 0.983 0.000 . . . . . . A 151 LEU HD22 . 34528 1 1761 . 1 . 1 154 154 LEU HD23 H 1 0.983 0.000 . . . . . . A 151 LEU HD23 . 34528 1 1762 . 1 . 1 154 154 LEU CA C 13 55.382 0.000 . . . . . . A 151 LEU CA . 34528 1 1763 . 1 . 1 154 154 LEU CB C 13 42.219 0.008 . . . . . . A 151 LEU CB . 34528 1 1764 . 1 . 1 154 154 LEU CG C 13 26.634 0.000 . . . . . . A 151 LEU CG . 34528 1 1765 . 1 . 1 154 154 LEU CD1 C 13 23.201 0.000 . . . . . . A 151 LEU CD1 . 34528 1 1766 . 1 . 1 154 154 LEU CD2 C 13 25.430 0.000 . . . . . . A 151 LEU CD2 . 34528 1 1767 . 1 . 1 154 154 LEU N N 15 120.202 0.000 . . . . . . A 151 LEU N . 34528 1 1768 . 1 . 1 155 155 ARG H H 1 7.958 0.000 . . . . . . A 152 ARG H . 34528 1 1769 . 1 . 1 155 155 ARG HA H 1 4.180 0.000 . . . . . . A 152 ARG HA . 34528 1 1770 . 1 . 1 155 155 ARG HB2 H 1 1.671 0.000 . . . . . . A 152 ARG HB2 . 34528 1 1771 . 1 . 1 155 155 ARG HB3 H 1 1.728 0.000 . . . . . . A 152 ARG HB3 . 34528 1 1772 . 1 . 1 155 155 ARG HG2 H 1 1.510 0.000 . . . . . . A 152 ARG HG2 . 34528 1 1773 . 1 . 1 155 155 ARG HG3 H 1 1.510 0.000 . . . . . . A 152 ARG HG3 . 34528 1 1774 . 1 . 1 155 155 ARG HD2 H 1 3.057 0.000 . . . . . . A 152 ARG HD2 . 34528 1 1775 . 1 . 1 155 155 ARG HD3 H 1 3.057 0.000 . . . . . . A 152 ARG HD3 . 34528 1 1776 . 1 . 1 155 155 ARG CA C 13 56.117 0.000 . . . . . . A 152 ARG CA . 34528 1 1777 . 1 . 1 155 155 ARG CB C 13 30.423 0.001 . . . . . . A 152 ARG CB . 34528 1 1778 . 1 . 1 155 155 ARG CG C 13 26.733 0.000 . . . . . . A 152 ARG CG . 34528 1 1779 . 1 . 1 155 155 ARG CD C 13 43.187 0.000 . . . . . . A 152 ARG CD . 34528 1 1780 . 1 . 1 155 155 ARG N N 15 121.305 0.000 . . . . . . A 152 ARG N . 34528 1 1781 . 1 . 1 156 156 ARG H H 1 8.400 0.000 . . . . . . A 153 ARG H . 34528 1 1782 . 1 . 1 156 156 ARG HA H 1 4.380 0.000 . . . . . . A 153 ARG HA . 34528 1 1783 . 1 . 1 156 156 ARG HB2 H 1 1.713 0.000 . . . . . . A 153 ARG HB2 . 34528 1 1784 . 1 . 1 156 156 ARG HB3 H 1 1.899 0.000 . . . . . . A 153 ARG HB3 . 34528 1 1785 . 1 . 1 156 156 ARG HG2 H 1 1.611 0.000 . . . . . . A 153 ARG HG2 . 34528 1 1786 . 1 . 1 156 156 ARG HG3 H 1 1.611 0.000 . . . . . . A 153 ARG HG3 . 34528 1 1787 . 1 . 1 156 156 ARG HD2 H 1 3.162 0.000 . . . . . . A 153 ARG HD2 . 34528 1 1788 . 1 . 1 156 156 ARG HD3 H 1 3.162 0.000 . . . . . . A 153 ARG HD3 . 34528 1 1789 . 1 . 1 156 156 ARG CA C 13 55.593 0.000 . . . . . . A 153 ARG CA . 34528 1 1790 . 1 . 1 156 156 ARG CB C 13 30.990 0.001 . . . . . . A 153 ARG CB . 34528 1 1791 . 1 . 1 156 156 ARG CG C 13 26.895 0.000 . . . . . . A 153 ARG CG . 34528 1 1792 . 1 . 1 156 156 ARG CD C 13 43.236 0.000 . . . . . . A 153 ARG CD . 34528 1 1793 . 1 . 1 156 156 ARG N N 15 123.332 0.000 . . . . . . A 153 ARG N . 34528 1 1794 . 1 . 1 157 157 ASP H H 1 8.029 0.000 . . . . . . A 154 ASP H . 34528 1 1795 . 1 . 1 157 157 ASP HA H 1 4.366 0.000 . . . . . . A 154 ASP HA . 34528 1 1796 . 1 . 1 157 157 ASP HB2 H 1 2.573 0.000 . . . . . . A 154 ASP HB2 . 34528 1 1797 . 1 . 1 157 157 ASP HB3 H 1 2.653 0.000 . . . . . . A 154 ASP HB3 . 34528 1 1798 . 1 . 1 157 157 ASP CA C 13 55.697 0.000 . . . . . . A 154 ASP CA . 34528 1 1799 . 1 . 1 157 157 ASP CB C 13 42.195 0.000 . . . . . . A 154 ASP CB . 34528 1 1800 . 1 . 1 157 157 ASP N N 15 126.982 0.000 . . . . . . A 154 ASP N . 34528 1 1801 . 2 . 2 1 1 QOK Q12 H 1 3.165 0.000 . . . . . . A 201 QOK Q12 . 34528 1 1802 . 2 . 2 1 1 QOK Q16 H 1 3.566 0.000 . . . . . . A 201 QOK Q16 . 34528 1 1803 . 2 . 2 1 1 QOK H27 H 1 5.028 0.000 . . . . . . A 201 QOK H27 . 34528 1 1804 . 2 . 2 1 1 QOK H28 H 1 5.527 0.000 . . . . . . A 201 QOK H28 . 34528 1 1805 . 2 . 2 1 1 QOK Q17 H 1 3.670 0.000 . . . . . . A 201 QOK Q17 . 34528 1 1806 . 2 . 2 1 1 QOK Q19 H 1 3.459 0.000 . . . . . . A 201 QOK Q19 . 34528 1 1807 . 2 . 2 1 1 QOK Q14 H 1 3.141 0.000 . . . . . . A 201 QOK Q14 . 34528 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34528 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 1 7.813 4.244 118.959 1 T 2.100e+06 0.00e+00 a 0 - - - 2 7.812 4.400 118.979 1 T 2.380e+06 0.00e+00 a 0 - - - 3 7.815 3.200 118.938 1 T 5.350e+06 0.00e+00 a 0 - - - 4 7.814 1.690 118.956 1 T 3.990e+06 0.00e+00 a 0 - - - 5 7.831 3.705 118.794 1 T 4.180e+06 0.00e+00 a 0 - - - 6 7.850 3.850 121.086 1 T 2.870e+06 0.00e+00 a 0 - - - 7 7.845 3.636 121.007 1 T 1.860e+06 0.00e+00 a 0 - - - 8 7.848 1.859 120.903 1 T 3.880e+06 0.00e+00 a 0 - - - 9 8.154 4.514 120.131 1 T 1.160e+07 0.00e+00 a 0 - - - 10 8.155 4.131 120.125 1 T 5.760e+06 0.00e+00 a 0 - - - 11 8.156 3.918 120.128 1 T 2.120e+06 0.00e+00 a 0 - - - 12 8.551 3.491 121.207 1 T 1.800e+06 0.00e+00 a 0 - - - 13 8.545 4.138 121.577 1 T 3.360e+06 0.00e+00 a 0 - - - 14 8.546 3.918 121.532 1 T 2.210e+06 0.00e+00 a 0 - - - 15 8.543 4.831 121.578 1 T 1.370e+06 0.00e+00 a 0 - - - 16 8.948 4.273 119.405 1 T 1.710e+06 0.00e+00 a 0 - - - 17 8.402 4.051 122.720 1 T 4.570e+06 0.00e+00 a 0 - - - 18 8.413 3.908 122.961 1 T 4.510e+06 0.00e+00 a 0 - - - 19 8.397 4.193 123.198 1 T 3.420e+06 0.00e+00 a 0 - - - 20 8.453 1.571 123.067 1 T 3.050e+06 0.00e+00 a 0 - - - 21 8.462 2.015 123.000 1 T 7.150e+06 0.00e+00 a 0 - - - 22 8.441 2.002 120.898 1 T 4.870e+06 0.00e+00 a 0 - - - 23 8.490 1.534 120.864 1 T 7.630e+06 0.00e+00 a 0 - - - 24 8.300 2.136 120.056 1 T 4.760e+06 0.00e+00 a 0 - - - 25 8.300 2.384 120.103 1 T 3.500e+06 0.00e+00 a 0 - - - 26 8.304 4.502 120.003 1 T 1.970e+06 0.00e+00 a 0 - - - 27 8.309 3.787 119.928 1 T 1.810e+06 0.00e+00 a 0 - - - 28 8.298 3.949 120.028 1 T 3.370e+06 0.00e+00 a 0 - - - 29 8.191 4.237 118.998 1 T 1.440e+06 0.00e+00 a 0 - - - 30 8.190 3.879 119.011 1 T 1.710e+06 0.00e+00 a 0 - - - 31 8.257 3.976 119.304 1 T 2.830e+06 0.00e+00 a 0 - - - 32 8.276 4.036 119.248 1 T 2.750e+06 0.00e+00 a 0 - - - 33 8.064 4.264 118.867 1 T 3.180e+06 0.00e+00 a 0 - - - 34 8.063 4.848 118.877 1 T 1.900e+06 0.00e+00 a 0 - - - 35 8.122 4.112 119.393 1 T 5.930e+06 0.00e+00 a 0 - - - 36 8.124 3.961 119.578 1 T 2.800e+06 0.00e+00 a 0 - - - 37 8.123 2.083 119.435 1 T 5.620e+06 0.00e+00 a 0 - - - 38 8.122 2.228 119.384 1 T 4.930e+06 0.00e+00 a 0 - - - 39 8.122 1.826 119.543 1 T 5.260e+06 0.00e+00 a 0 - - - 40 8.058 4.572 118.989 1 T 3.190e+06 0.00e+00 a 0 - - - 41 7.952 4.244 119.282 1 T 5.230e+06 0.00e+00 a 0 - - - 42 7.929 4.137 119.277 1 T 4.520e+06 0.00e+00 a 0 - - - 43 7.946 4.619 119.312 1 T 2.000e+06 0.00e+00 a 0 - - - 44 7.949 1.557 119.048 1 T 9.290e+06 0.00e+00 a 0 - - - 45 7.989 4.337 119.034 1 T 2.450e+06 0.00e+00 a 0 - - - 46 8.094 4.519 119.815 1 T 4.530e+06 0.00e+00 a 0 - - - 47 8.094 4.850 119.754 1 T 2.320e+06 0.00e+00 a 0 - - - 48 8.461 4.294 118.723 1 T 5.370e+06 0.00e+00 a 0 - - - 49 8.460 4.021 118.729 1 T 4.020e+06 0.00e+00 a 0 - - - 50 7.211 4.230 115.353 1 T 2.900e+06 0.00e+00 a 0 - - - 51 7.211 3.969 115.382 1 T 1.510e+06 0.00e+00 a 0 - - - 52 7.208 3.852 115.382 1 T 1.300e+06 0.00e+00 a 0 - - - 53 7.158 3.965 115.415 1 T 1.290e+06 0.00e+00 a 0 - - - 54 7.156 4.129 115.338 1 T 1.400e+06 0.00e+00 a 0 - - - 55 7.155 4.282 115.415 1 T 1.020e+06 0.00e+00 a 0 - - - 56 6.794 7.589 110.444 1 T 2.960e+07 0.00e+00 a 0 - - - 57 7.592 6.792 110.438 1 T 2.840e+07 0.00e+00 a 0 - - - 58 6.974 7.550 111.413 1 T 2.700e+07 0.00e+00 a 0 - - - 59 6.974 4.851 111.472 1 T 4.960e+06 0.00e+00 a 0 - - - 60 7.556 4.850 111.555 1 T 3.790e+06 0.00e+00 a 0 - - - 61 7.592 2.344 110.415 1 T 4.600e+06 0.00e+00 a 0 - - - 62 6.794 2.343 110.482 1 T 2.970e+06 0.00e+00 a 0 - - - 63 7.593 2.096 110.382 1 T 1.490e+06 0.00e+00 a 0 - - - 64 7.539 0.831 110.263 1 T 1.650e+06 0.00e+00 a 0 - - - 65 6.446 0.840 110.296 1 T 1.400e+06 0.00e+00 a 0 - - - 66 7.540 2.931 110.216 1 T 1.590e+06 0.00e+00 a 0 - - - 67 6.444 2.927 110.328 1 T 1.410e+06 0.00e+00 a 0 - - - 68 6.672 2.661 110.920 1 T 1.470e+06 0.00e+00 a 0 - - - 69 6.675 2.337 110.865 1 T 1.980e+06 0.00e+00 a 0 - - - 70 7.345 2.197 111.161 1 T 3.400e+06 0.00e+00 a 0 - - - 71 6.792 2.192 111.119 1 T 3.400e+06 0.00e+00 a 0 - - - 72 7.287 2.497 111.208 1 T 2.430e+06 0.00e+00 a 0 - - - 73 6.823 2.496 111.269 1 T 2.000e+06 0.00e+00 a 0 - - - 74 7.287 2.302 111.171 1 T 2.550e+06 0.00e+00 a 0 - - - 75 7.258 2.682 112.558 1 T 1.690e+06 0.00e+00 a 0 - - - 76 7.260 3.112 112.478 1 T 1.110e+06 0.00e+00 a 0 - - - 77 7.250 2.839 112.558 1 T 1.630e+06 0.00e+00 a 0 - - - 78 7.260 1.318 112.540 1 T 7.590e+05 0.00e+00 a 0 - - - 79 7.408 4.851 112.013 1 T 2.050e+06 0.00e+00 a 0 - - - 80 7.407 2.266 112.042 1 T 3.090e+06 0.00e+00 a 0 - - - 81 6.719 2.262 112.042 1 T 2.090e+06 0.00e+00 a 0 - - - 82 6.720 2.069 112.031 1 T 6.950e+05 0.00e+00 a 0 - - - 83 7.827 4.845 113.530 1 T 1.580e+06 0.00e+00 a 0 - - - 84 7.127 4.853 113.486 1 T 2.050e+06 0.00e+00 a 0 - - - 85 7.129 2.916 113.694 1 T 8.060e+05 0.00e+00 a 0 - - - 86 7.132 3.103 113.689 1 T 5.710e+05 0.00e+00 a 0 - - - 87 7.543 2.413 112.829 1 T 1.530e+06 0.00e+00 a 0 - - - 88 6.897 2.425 112.898 1 T 1.300e+06 0.00e+00 a 0 - - - 89 7.529 2.906 113.095 1 T 9.890e+05 0.00e+00 a 0 - - - 90 7.039 2.528 114.111 1 T 2.610e+06 0.00e+00 a 0 - - - 91 7.582 2.218 114.106 1 T 1.570e+06 0.00e+00 a 0 - - - 92 7.038 2.207 114.097 1 T 1.050e+06 0.00e+00 a 0 - - - 93 7.608 2.462 112.262 1 T 3.560e+06 0.00e+00 a 0 - - - 94 7.559 2.494 111.978 1 T 4.750e+06 0.00e+00 a 0 - - - 95 6.967 3.103 111.823 1 T 2.030e+06 0.00e+00 a 0 - - - 96 6.966 2.884 111.811 1 T 2.410e+06 0.00e+00 a 0 - - - 97 6.973 2.489 111.470 1 T 1.080e+06 0.00e+00 a 0 - - - 98 7.681 2.212 111.674 1 T 1.290e+06 0.00e+00 a 0 - - - 99 6.975 3.267 111.458 1 T 7.810e+05 0.00e+00 a 0 - - - 100 6.974 2.688 111.407 1 T 8.070e+05 0.00e+00 a 0 - - - 101 6.907 2.938 111.698 1 T 1.610e+06 0.00e+00 a 0 - - - 102 6.908 2.856 111.740 1 T 1.670e+06 0.00e+00 a 0 - - - 103 7.705 2.949 111.696 1 T 1.900e+06 0.00e+00 a 0 - - - 104 7.928 2.077 122.131 1 T 3.420e+06 0.00e+00 a 0 - - - 105 7.928 4.071 122.170 1 T 2.260e+06 0.00e+00 a 0 - - - 106 7.928 4.847 122.153 1 T 1.440e+06 0.00e+00 a 0 - - - 107 6.909 7.696 111.732 1 T 1.420e+07 0.00e+00 a 0 - - - 108 6.915 4.852 111.726 1 T 3.480e+06 0.00e+00 a 0 - - - 109 6.911 4.476 111.674 1 T 5.070e+05 0.00e+00 a 0 - - - 110 6.908 4.577 111.559 1 T 4.590e+05 0.00e+00 a 0 - - - 111 6.907 4.280 111.612 1 T 5.590e+05 0.00e+00 a 0 - - - 112 7.704 4.851 111.711 1 T 3.300e+06 0.00e+00 a 0 - - - 113 7.704 4.592 111.707 1 T 1.010e+06 0.00e+00 a 0 - - - 114 7.703 4.460 111.733 1 T 1.120e+06 0.00e+00 a 0 - - - 115 7.679 2.476 111.689 1 T 2.910e+06 0.00e+00 a 0 - - - 116 7.704 2.071 111.725 1 T 8.400e+05 0.00e+00 a 0 - - - 117 7.674 2.078 111.674 1 T 8.590e+05 0.00e+00 a 0 - - - 118 7.702 1.245 111.937 1 T 1.050e+06 0.00e+00 a 0 - - - 119 7.671 1.248 111.802 1 T 2.330e+06 0.00e+00 a 0 - - - 120 7.707 1.056 111.862 1 T 4.870e+05 0.00e+00 a 0 - - - 121 7.760 8.154 118.172 1 T 2.950e+06 0.00e+00 a 0 - - - 122 7.763 4.855 118.114 1 T 8.370e+05 0.00e+00 a 0 - - - 123 7.758 4.566 118.085 1 T 5.560e+05 0.00e+00 a 0 - - - 124 7.760 4.071 118.196 1 T 2.640e+06 0.00e+00 a 0 - - - 125 7.760 3.985 118.172 1 T 3.320e+06 0.00e+00 a 0 - - - 126 7.758 3.002 118.080 1 T 4.410e+05 0.00e+00 a 0 - - - 127 7.759 1.888 118.177 1 T 7.600e+06 0.00e+00 a 0 - - - 128 7.760 1.761 118.179 1 T 3.930e+06 0.00e+00 a 0 - - - 129 7.760 1.502 118.206 1 T 1.870e+06 0.00e+00 a 0 - - - 130 7.765 0.756 118.167 1 T 6.260e+05 0.00e+00 a 0 - - - 131 7.761 0.983 118.172 1 T 1.270e+06 0.00e+00 a 0 - - - 132 7.755 -0.509 118.007 1 T 3.900e+05 0.00e+00 a 0 - - - 133 7.994 0.757 120.304 1 T 1.320e+06 0.00e+00 a 0 - - - 134 8.151 2.226 120.064 1 T 3.950e+06 0.00e+00 a 0 - - - 135 8.138 3.594 119.877 1 T 1.640e+06 0.00e+00 a 0 - - - 136 8.150 8.562 119.982 1 T 9.870e+05 0.00e+00 a 0 - - - 137 8.302 6.651 115.946 1 T 1.420e+06 0.00e+00 a 0 - - - 138 8.301 7.784 115.931 1 T 2.990e+06 0.00e+00 a 0 - - - 139 8.299 3.766 115.983 1 T 1.130e+06 0.00e+00 a 0 - - - 140 8.303 2.858 115.928 1 T 1.560e+06 0.00e+00 a 0 - - - 141 8.288 1.860 115.491 1 T 2.500e+06 0.00e+00 a 0 - - - 142 8.290 1.248 115.552 1 T 2.380e+06 0.00e+00 a 0 - - - 143 8.288 0.915 115.498 1 T 2.180e+06 0.00e+00 a 0 - - - 144 8.115 1.634 122.342 1 T 3.910e+06 0.00e+00 a 0 - - - 145 8.111 1.475 122.310 1 T 1.410e+06 0.00e+00 a 0 - - - 146 8.112 1.251 122.367 1 T 1.510e+06 0.00e+00 a 0 - - - 147 8.113 1.092 122.342 1 T 9.590e+05 0.00e+00 a 0 - - - 148 8.113 0.833 122.323 1 T 2.480e+06 0.00e+00 a 0 - - - 149 8.118 0.383 122.398 1 T 5.020e+05 0.00e+00 a 0 - - - 150 8.108 1.873 122.415 1 T 5.730e+05 0.00e+00 a 0 - - - 151 8.118 1.819 122.224 1 T 6.150e+05 0.00e+00 a 0 - - - 152 8.107 1.993 122.167 1 T 7.810e+05 0.00e+00 a 0 - - - 153 8.121 2.161 122.328 1 T 6.130e+05 0.00e+00 a 0 - - - 154 8.109 2.376 122.489 1 T 6.680e+05 0.00e+00 a 0 - - - 155 8.112 3.432 122.309 1 T 9.370e+05 0.00e+00 a 0 - - - 156 8.114 3.565 122.407 1 T 8.320e+05 0.00e+00 a 0 - - - 157 8.114 3.907 122.385 1 T 1.090e+06 0.00e+00 a 0 - - - 158 8.114 4.065 122.325 1 T 2.130e+06 0.00e+00 a 0 - - - 159 8.116 4.233 122.322 1 T 2.190e+06 0.00e+00 a 0 - - - 160 8.116 4.411 122.252 1 T 7.410e+05 0.00e+00 a 0 - - - 161 8.111 8.280 122.350 1 T 1.780e+06 0.00e+00 a 0 - - - 162 8.115 8.609 122.329 1 T 1.420e+06 0.00e+00 a 0 - - - 163 8.603 8.298 105.756 1 T 4.970e+05 0.00e+00 a 0 - - - 164 8.610 8.083 105.653 1 T 1.790e+06 0.00e+00 a 0 - - - 165 8.611 3.896 105.668 1 T 5.940e+05 0.00e+00 a 0 - - - 166 8.611 4.061 105.703 1 T 6.820e+05 0.00e+00 a 0 - - - 167 8.610 3.572 105.695 1 T 3.010e+06 0.00e+00 a 0 - - - 168 8.610 2.349 105.684 1 T 7.950e+05 0.00e+00 a 0 - - - 169 8.607 1.633 105.637 1 T 1.780e+06 0.00e+00 a 0 - - - 170 8.610 1.104 105.616 1 T 1.570e+06 0.00e+00 a 0 - - - 171 8.610 0.939 105.672 1 T 2.270e+06 0.00e+00 a 0 - - - 172 8.613 0.399 105.738 1 T 6.790e+05 0.00e+00 a 0 - - - 173 8.037 0.949 119.619 1 T 2.720e+06 0.00e+00 a 0 - - - 174 8.041 1.081 119.652 1 T 1.760e+06 0.00e+00 a 0 - - - 175 6.674 3.993 110.979 1 T 4.110e+05 0.00e+00 a 0 - - - 176 6.680 3.571 110.905 1 T 4.630e+05 0.00e+00 a 0 - - - 177 6.674 2.066 110.876 1 T 5.780e+05 0.00e+00 a 0 - - - 178 6.676 1.110 110.909 1 T 7.260e+05 0.00e+00 a 0 - - - 179 7.258 0.918 110.863 1 T 3.170e+06 0.00e+00 a 0 - - - 180 7.265 0.744 111.001 1 T 5.820e+05 0.00e+00 a 0 - - - 181 7.259 2.336 110.878 1 T 2.740e+06 0.00e+00 a 0 - 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- - 1514 6.937 0.912 112.003 1 T 7.990e+05 0.00e+00 a 0 - - - 1515 7.558 0.919 112.026 1 T 7.000e+05 0.00e+00 a 0 - - - 1516 7.558 1.823 111.953 1 T 5.970e+05 0.00e+00 a 0 - - - 1517 7.548 7.202 111.932 1 T 9.580e+05 0.00e+00 a 0 - - - 1518 7.651 2.513 116.440 1 T 6.430e+05 0.00e+00 a 0 - - - 1519 7.647 0.963 116.324 1 T 4.730e+05 0.00e+00 a 0 - - - 1520 7.653 7.011 116.456 1 T 6.280e+05 0.00e+00 a 0 - - - 1521 7.429 3.754 120.201 1 T 4.930e+05 0.00e+00 a 0 - - - 1522 7.953 3.075 121.319 1 T 4.880e+05 0.00e+00 a 0 - - - 1523 8.453 2.984 118.868 1 T 6.940e+05 0.00e+00 a 0 - - - 1524 7.929 2.268 122.173 1 T 1.340e+06 0.00e+00 a 0 - - - 1525 8.154 2.006 120.183 1 T 7.540e+06 0.00e+00 a 0 - - - 1526 8.152 0.900 120.131 1 T 9.110e+06 0.00e+00 a 0 - - - 1527 7.759 3.239 118.362 1 T 7.950e+05 0.00e+00 a 0 - - - 1528 7.765 2.041 118.337 1 T 1.110e+06 0.00e+00 a 0 - - - 1529 7.993 4.876 120.397 1 T 5.710e+05 0.00e+00 a 0 - - - 1530 7.991 3.254 120.255 1 T 1.560e+06 0.00e+00 a 0 - - - 1531 7.996 3.419 120.289 1 T 1.270e+06 0.00e+00 a 0 - - - 1532 8.289 8.125 115.503 1 T 3.130e+06 0.00e+00 a 0 - - - 1533 8.288 4.424 115.519 1 T 8.990e+05 0.00e+00 a 0 - - - 1534 8.287 4.234 115.530 1 T 2.920e+06 0.00e+00 a 0 - - - 1535 8.290 3.910 115.527 1 T 2.840e+06 0.00e+00 a 0 - - - 1536 8.287 3.593 115.433 1 T 9.340e+05 0.00e+00 a 0 - - - 1537 8.606 2.008 105.828 1 T 9.020e+05 0.00e+00 a 0 - - - 1538 7.255 0.419 110.761 1 T 5.020e+05 0.00e+00 a 0 - - - 1539 8.464 6.976 122.912 1 T 5.370e+05 0.00e+00 a 0 - - - 1540 7.667 8.608 118.522 1 T 1.280e+06 0.00e+00 a 0 - - - 1541 7.667 7.206 118.538 1 T 1.810e+06 0.00e+00 a 0 - - - 1542 7.021 2.468 120.736 1 T 7.610e+05 0.00e+00 a 0 - - - 1543 8.770 1.351 120.376 1 T 1.540e+06 0.00e+00 a 0 - - - 1544 8.769 4.867 120.311 1 T 4.730e+05 0.00e+00 a 0 - - - 1545 7.091 4.860 115.962 1 T 6.170e+05 0.00e+00 a 0 - - - 1546 8.364 10.697 116.664 1 T 8.930e+05 0.00e+00 a 0 - - - 1547 8.364 9.039 116.695 1 T 1.140e+06 0.00e+00 a 0 - - - 1548 8.357 7.074 116.659 1 T 4.990e+05 0.00e+00 a 0 - - - 1549 8.367 3.987 116.744 1 T 5.040e+05 0.00e+00 a 0 - - - 1550 8.366 2.644 116.642 1 T 4.910e+05 0.00e+00 a 0 - - - 1551 8.370 2.121 116.761 1 T 5.220e+05 0.00e+00 a 0 - - - 1552 10.702 1.570 121.222 1 T 1.350e+06 0.00e+00 a 0 - - - 1553 10.700 2.320 121.200 1 T 4.810e+05 0.00e+00 a 0 - - - 1554 8.940 1.533 119.441 1 T 5.130e+05 0.00e+00 a 0 - - - 1555 8.951 4.833 119.412 1 T 4.790e+05 0.00e+00 a 0 - - - 1556 8.704 7.255 119.282 1 T 6.040e+05 0.00e+00 a 0 - - - 1557 8.708 4.870 119.385 1 T 5.870e+05 0.00e+00 a 0 - - - 1558 8.701 2.977 119.260 1 T 2.310e+06 0.00e+00 a 0 - - - 1559 7.274 8.725 120.858 1 T 4.820e+05 0.00e+00 a 0 - - - 1560 7.270 5.153 120.814 1 T 4.030e+05 0.00e+00 a 0 - - - 1561 7.268 4.264 120.787 1 T 4.810e+05 0.00e+00 a 0 - - - 1562 7.275 4.610 121.131 1 T 5.050e+05 0.00e+00 a 0 - - - 1563 7.269 1.476 120.904 1 T 5.480e+05 0.00e+00 a 0 - - - 1564 7.968 3.006 105.167 1 T 5.380e+05 0.00e+00 a 0 - - - 1565 7.962 7.737 105.010 1 T 6.670e+05 0.00e+00 a 0 - - - 1566 8.372 6.958 120.751 1 T 7.030e+05 0.00e+00 a 0 - - - 1567 8.371 4.106 120.727 1 T 1.950e+06 0.00e+00 a 0 - - - 1568 8.372 3.472 120.658 1 T 1.080e+06 0.00e+00 a 0 - - - 1569 8.761 0.346 121.790 1 T 7.600e+05 0.00e+00 a 0 - - - 1570 8.513 3.901 118.434 1 T 1.370e+06 0.00e+00 a 0 - - - 1571 7.948 3.160 118.360 1 T 7.280e+05 0.00e+00 a 0 - - - 1572 7.604 7.114 108.363 1 T 4.230e+05 0.00e+00 a 0 - - - 1573 7.991 4.845 119.137 1 T 7.330e+05 0.00e+00 a 0 - - - 1574 6.796 1.702 110.723 1 T 1.130e+06 0.00e+00 a 0 - - - 1575 7.593 1.877 110.382 1 T 9.000e+05 0.00e+00 a 0 - - - 1576 7.591 1.574 110.185 1 T 6.550e+05 0.00e+00 a 0 - - - 1577 8.217 8.081 108.410 1 T 4.980e+05 0.00e+00 a 0 - - - 1578 8.204 4.526 116.879 1 T 8.570e+05 0.00e+00 a 0 - - - 1579 8.192 1.817 116.945 1 T 8.910e+05 0.00e+00 a 0 - - - 1580 8.998 3.118 119.006 1 T 4.460e+05 0.00e+00 a 0 - - - 1581 9.001 0.891 119.310 1 T 1.610e+06 0.00e+00 a 0 - - - 1582 8.276 4.412 119.212 1 T 9.120e+05 0.00e+00 a 0 - - - 1583 8.769 0.886 118.438 1 T 1.100e+06 0.00e+00 a 0 - - - 1584 8.769 1.245 118.452 1 T 2.310e+06 0.00e+00 a 0 - - - 1585 8.775 8.022 118.604 1 T 6.300e+05 0.00e+00 a 0 - - - 1586 8.030 4.836 125.027 1 T 4.700e+05 0.00e+00 a 0 - - - 1587 8.026 7.722 124.958 1 T 4.140e+05 0.00e+00 a 0 - - - 1588 8.586 7.982 123.028 1 T 6.540e+05 0.00e+00 a 0 - - - 1589 8.812 2.366 120.195 1 T 6.040e+05 0.00e+00 a 0 - - - 1590 8.189 8.677 118.988 1 T 1.560e+06 0.00e+00 a 0 - - - 1591 8.189 7.961 119.021 1 T 2.590e+06 0.00e+00 a 0 - - - 1592 8.684 8.431 120.644 1 T 8.380e+05 0.00e+00 a 0 - - - 1593 8.683 3.595 120.497 1 T 5.610e+05 0.00e+00 a 0 - - - 1594 8.682 1.560 120.499 1 T 1.330e+06 0.00e+00 a 0 - - - 1595 8.270 0.811 122.089 1 T 7.450e+05 0.00e+00 a 0 - - - 1596 8.272 3.944 122.132 1 T 1.650e+06 0.00e+00 a 0 - - - 1597 8.461 4.044 123.040 1 T 3.060e+06 0.00e+00 a 0 - - - 1598 8.473 2.880 122.747 1 T 3.180e+06 0.00e+00 a 0 - - - 1599 6.443 7.296 110.363 1 T 5.530e+05 0.00e+00 a 0 - - - 1600 8.135 1.444 105.619 1 T 7.550e+05 0.00e+00 a 0 - - - 1601 8.127 0.988 105.648 1 T 3.860e+05 0.00e+00 a 0 - - - 1602 7.977 7.252 119.381 1 T 7.670e+05 0.00e+00 a 0 - - - 1603 8.299 2.232 115.924 1 T 1.160e+06 0.00e+00 a 0 - - - 1604 7.353 2.712 120.438 1 T 5.360e+05 0.00e+00 a 0 - - - 1605 7.356 4.824 120.528 1 T 1.490e+06 0.00e+00 a 0 - - - 1606 7.810 2.873 113.212 1 T 2.430e+06 0.00e+00 a 0 - - - 1607 7.769 2.863 113.157 1 T 3.300e+06 0.00e+00 a 0 - - - 1608 8.236 7.134 119.539 1 T 6.170e+05 0.00e+00 a 0 - - - 1609 8.111 3.329 112.651 1 T 7.170e+05 0.00e+00 a 0 - - - 1610 8.072 -0.085 120.053 1 T 5.520e+05 0.00e+00 a 0 - - - 1611 8.063 1.293 119.994 1 T 1.360e+06 0.00e+00 a 0 - - - 1612 8.305 5.517 118.042 1 T 5.410e+05 0.00e+00 a 0 - - - 1613 8.401 3.714 122.767 1 T 8.220e+05 0.00e+00 a 0 - - - 1614 7.681 1.068 119.345 1 T 4.760e+05 0.00e+00 a 0 - - - 1615 7.978 3.407 114.384 1 T 4.910e+05 0.00e+00 a 0 - - - 1616 7.981 1.503 114.497 1 T 5.620e+05 0.00e+00 a 0 - - - 1617 7.981 -0.091 114.352 1 T 4.120e+05 0.00e+00 a 0 - - - 1618 6.775 7.993 121.369 1 T 5.480e+05 0.00e+00 a 0 - - - 1619 7.083 6.771 113.184 1 T 1.320e+06 0.00e+00 a 0 - - - 1620 7.548 4.252 112.712 1 T 6.940e+05 0.00e+00 a 0 - - - 1621 7.602 8.335 117.431 1 T 7.370e+05 0.00e+00 a 0 - 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- - 1658 8.643 7.402 117.290 1 T 9.220e+05 0.00e+00 a 0 - - - 1659 8.647 8.174 117.265 1 T 1.210e+06 0.00e+00 a 0 - - - 1660 7.398 1.817 113.521 1 T 5.660e+05 0.00e+00 a 0 - - - 1661 7.352 0.736 111.224 1 T 5.240e+05 0.00e+00 a 0 - - - 1662 7.512 1.908 115.355 1 T 8.100e+05 0.00e+00 a 0 - - - 1663 7.523 3.231 115.399 1 T 4.940e+05 0.00e+00 a 0 - - - 1664 7.856 7.514 120.134 1 T 1.600e+06 0.00e+00 a 0 - - - 1665 6.721 0.890 111.572 1 T 7.400e+05 0.00e+00 a 0 - - - 1666 6.720 1.896 112.094 1 T 4.430e+05 0.00e+00 a 0 - - - 1667 6.714 6.459 111.855 1 T 1.030e+06 0.00e+00 a 0 - - - 1668 7.404 0.901 111.909 1 T 6.090e+05 0.00e+00 a 0 - - - 1669 8.493 8.867 120.883 1 T 4.880e+05 0.00e+00 a 0 - - - 1670 7.928 7.064 119.076 1 T 5.020e+05 0.00e+00 a 0 - - - 1671 6.864 6.339 111.596 1 T 6.790e+05 0.00e+00 a 0 - - - 1672 7.679 3.852 111.735 1 T 5.670e+05 0.00e+00 a 0 - - - 1673 7.854 5.918 121.027 1 T 4.170e+05 0.00e+00 a 0 - - - 1674 7.849 6.895 121.198 1 T 4.880e+05 0.00e+00 a 0 - - - 1675 7.582 3.767 114.050 1 T 4.600e+05 0.00e+00 a 0 - - - 1676 7.583 4.126 114.036 1 T 3.650e+05 0.00e+00 a 0 - - - 1677 7.583 6.790 114.228 1 T 5.280e+05 0.00e+00 a 0 - - - 1678 7.584 6.893 114.009 1 T 1.230e+06 0.00e+00 a 0 - - - 1679 7.597 10.142 114.275 1 T 5.110e+05 0.00e+00 a 0 - - - 1680 7.672 8.612 119.778 1 T 4.060e+05 0.00e+00 a 0 - - - 1681 8.774 2.129 122.100 1 T 2.160e+06 0.00e+00 a 0 - - - 1682 8.248 9.330 121.521 1 T 6.300e+05 0.00e+00 a 0 - - - 1683 8.253 8.769 121.439 1 T 1.080e+06 0.00e+00 a 0 - - - 1684 8.254 7.446 121.632 1 T 4.570e+05 0.00e+00 a 0 - - - 1685 8.242 4.769 121.412 1 T 6.080e+05 0.00e+00 a 0 - - - 1686 8.905 4.466 121.854 1 T 4.620e+05 0.00e+00 a 0 - - - 1687 8.896 9.299 121.964 1 T 5.700e+05 0.00e+00 a 0 - - - 1688 8.902 10.713 121.865 1 T 5.340e+05 0.00e+00 a 0 - - - 1689 8.166 7.324 120.372 1 T 5.630e+05 0.00e+00 a 0 - - - 1690 7.561 4.262 112.093 1 T 1.020e+06 0.00e+00 a 0 - - - 1691 7.555 6.708 112.054 1 T 9.980e+05 0.00e+00 a 0 - - - 1692 7.654 4.091 116.230 1 T 6.420e+05 0.00e+00 a 0 - - - 1693 7.646 1.511 116.495 1 T 5.120e+05 0.00e+00 a 0 - - - 1694 7.954 3.786 121.208 1 T 5.760e+05 0.00e+00 a 0 - - - 1695 7.949 3.459 121.414 1 T 3.910e+05 0.00e+00 a 0 - - - 1696 7.947 -0.066 121.492 1 T 4.730e+05 0.00e+00 a 0 - - - 1697 8.024 3.148 126.996 1 T 4.490e+05 0.00e+00 a 0 - - - 1698 8.365 4.215 116.736 1 T 4.960e+05 0.00e+00 a 0 - - - 1699 9.306 6.880 111.464 1 T 7.470e+05 0.00e+00 a 0 - - - 1700 6.886 9.303 111.323 1 T 7.580e+05 0.00e+00 a 0 - - - 1701 9.307 2.770 111.419 1 T 7.240e+05 0.00e+00 a 0 - - - 1702 9.307 4.022 111.422 1 T 4.590e+05 0.00e+00 a 0 - - - 1703 6.881 2.777 111.374 1 T 7.620e+05 0.00e+00 a 0 - - - 1704 6.879 4.011 111.418 1 T 5.680e+05 0.00e+00 a 0 - - - 1705 5.672 7.947 106.259 1 T 6.750e+05 0.00e+00 a 0 - - - 1706 9.305 4.867 111.539 1 T 4.810e+05 0.00e+00 a 0 - - - 1707 7.551 3.780 111.375 1 T 5.760e+05 0.00e+00 a 0 - - - 1708 7.552 3.169 111.485 1 T 5.540e+05 0.00e+00 a 0 - - - 1709 7.554 3.370 111.338 1 T 4.850e+05 0.00e+00 a 0 - - - 1710 7.549 1.948 111.507 1 T 4.910e+05 0.00e+00 a 0 - - - ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 18.023 ppm . . . 4.855 . . 34528 1 2 . . H 1 H . . 11.992 ppm . . . 4.855 . . 34528 1 3 . . N 15 N . . 29.502 ppm . . . 117.65 . . 34528 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 34528 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 1 4.566 1.704 55.543 1 T 1.750e+06 0.00e+00 a 0 - - - 2 4.552 2.472 55.384 1 T 9.940e+05 0.00e+00 a 0 - - - 3 4.571 2.318 55.530 1 T 2.010e+06 0.00e+00 a 0 - - - 4 4.566 2.215 55.415 1 T 1.910e+06 0.00e+00 a 0 - - - 5 4.553 2.023 55.545 1 T 2.930e+06 0.00e+00 a 0 - - - 6 4.567 2.752 55.442 1 T 1.410e+07 0.00e+00 a 0 - - - 7 4.564 3.265 55.521 1 T 3.870e+06 0.00e+00 a 0 - - - 8 4.549 3.470 55.489 1 T 2.400e+06 0.00e+00 a 0 - - - 9 4.559 3.979 55.471 1 T 1.420e+06 0.00e+00 a 0 - - - 10 4.568 4.264 55.457 1 T 1.630e+06 0.00e+00 a 0 - - - 11 2.834 1.065 37.897 1 T 1.310e+06 0.00e+00 a 0 - - - 12 2.835 1.726 37.875 1 T 1.040e+06 0.00e+00 a 0 - - - 13 2.837 2.044 37.863 1 T 2.040e+06 0.00e+00 a 0 - - - 14 2.834 2.949 37.881 1 T 1.430e+07 0.00e+00 a 0 - - - 15 2.833 4.570 37.857 1 T 4.430e+06 0.00e+00 a 0 - - - 16 2.955 2.055 37.919 1 T 1.810e+06 0.00e+00 a 0 - - - 17 2.956 1.862 37.980 1 T 6.810e+05 0.00e+00 a 0 - - - 18 2.960 2.337 37.828 1 T 9.550e+05 0.00e+00 a 0 - - - 19 2.957 2.842 37.896 1 T 1.350e+07 0.00e+00 a 0 - - - 20 2.963 1.044 37.914 1 T 1.000e+06 0.00e+00 a 0 - - - 21 2.955 4.571 37.849 1 T 4.400e+06 0.00e+00 a 0 - - - 22 4.094 1.256 58.150 1 T 3.280e+06 0.00e+00 a 0 - - - 23 4.073 2.251 58.199 1 T 1.350e+07 0.00e+00 a 0 - - - 24 1.739 0.981 41.793 1 T 6.830e+06 0.00e+00 a 0 - - - 25 1.736 4.089 41.786 1 T 3.870e+06 0.00e+00 a 0 - - - 26 1.749 3.957 41.855 1 T 1.400e+06 0.00e+00 a 0 - - - 27 0.989 1.340 25.350 1 T 4.550e+06 0.00e+00 a 0 - - - 28 0.984 1.496 25.376 1 T 1.250e+07 0.00e+00 a 0 - - - 29 0.975 1.772 25.419 1 T 3.160e+07 0.00e+00 a 0 - - - 30 0.971 2.060 25.432 1 T 1.160e+07 0.00e+00 a 0 - - - 31 0.971 2.248 25.418 1 T 6.690e+06 0.00e+00 a 0 - - - 32 0.975 2.744 25.427 1 T 1.630e+06 0.00e+00 a 0 - - - 33 0.982 3.191 25.402 1 T 2.240e+06 0.00e+00 a 0 - - - 34 0.978 2.983 25.402 1 T 1.350e+06 0.00e+00 a 0 - - - 35 0.984 3.679 25.377 1 T 2.600e+06 0.00e+00 a 0 - - - 36 0.984 3.457 25.368 1 T 3.090e+06 0.00e+00 a 0 - - - 37 0.970 4.101 25.424 1 T 1.040e+07 0.00e+00 a 0 - - - 38 0.982 4.205 25.374 1 T 5.870e+06 0.00e+00 a 0 - - - 39 0.984 4.400 25.425 1 T 3.440e+06 0.00e+00 a 0 - - - 40 0.985 6.994 25.419 1 T 2.470e+06 0.00e+00 a 0 - - - 41 3.976 2.935 59.652 1 T 2.380e+06 0.00e+00 a 0 - - - 42 3.983 1.894 59.556 1 T 1.340e+07 0.00e+00 a 0 - - - 43 3.980 1.681 59.454 1 T 6.580e+06 0.00e+00 a 0 - - - 44 4.027 1.473 59.571 1 T 4.680e+06 0.00e+00 a 0 - - - 45 3.955 0.939 59.624 1 T 5.380e+06 0.00e+00 a 0 - - - 46 1.500 1.663 24.911 1 T 3.520e+07 0.00e+00 a 0 - - - 47 1.499 1.912 24.854 1 T 1.520e+07 0.00e+00 a 0 - - - 48 1.498 2.965 24.909 1 T 7.640e+06 0.00e+00 a 0 - - - 49 1.508 4.001 24.935 1 T 3.970e+06 0.00e+00 a 0 - - - 50 1.411 1.671 24.935 1 T 4.290e+07 0.00e+00 a 0 - - - 51 1.411 1.897 24.879 1 T 1.940e+07 0.00e+00 a 0 - - - 52 1.412 2.502 24.829 1 T 1.430e+06 0.00e+00 a 0 - - - 53 1.409 2.960 24.913 1 T 1.020e+07 0.00e+00 a 0 - - - 54 1.393 3.691 24.931 1 T 4.020e+06 0.00e+00 a 0 - - - 55 1.413 3.671 25.023 1 T 3.930e+06 0.00e+00 a 0 - - - 56 1.406 3.995 24.871 1 T 4.540e+06 0.00e+00 a 0 - - - 57 1.415 4.311 24.890 1 T 3.870e+06 0.00e+00 a 0 - - - 58 1.413 4.432 24.998 1 T 1.720e+06 0.00e+00 a 0 - - - 59 4.428 4.237 58.770 1 T 4.900e+06 0.00e+00 a 0 - - - 60 4.427 3.266 59.008 1 T 5.410e+06 0.00e+00 a 0 - - - 61 4.427 1.246 58.961 1 T 1.990e+06 0.00e+00 a 0 - - - 62 3.242 4.426 30.683 1 T 2.360e+06 0.00e+00 a 0 - - - 63 3.247 4.567 30.675 1 T 1.630e+06 0.00e+00 a 0 - - - 64 3.427 2.029 66.095 1 T 1.950e+06 0.00e+00 a 0 - - - 65 3.420 1.640 66.065 1 T 1.690e+06 0.00e+00 a 0 - - - 66 3.417 1.067 66.120 1 T 2.160e+06 0.00e+00 a 0 - - - 67 3.417 0.864 66.036 1 T 3.490e+06 0.00e+00 a 0 - - - 68 3.414 0.380 66.016 1 T 1.030e+06 0.00e+00 a 0 - - - 69 3.413 4.093 65.968 1 T 8.410e+05 0.00e+00 a 0 - - - 70 2.136 1.067 38.296 1 T 4.430e+06 0.00e+00 a 0 - - - 71 2.126 4.092 38.294 1 T 1.350e+06 0.00e+00 a 0 - - - 72 1.068 0.901 14.596 1 T 1.250e+07 0.00e+00 a 0 - - - 73 1.069 0.750 14.594 1 T 6.120e+06 0.00e+00 a 0 - - - 74 1.070 0.392 14.621 1 T 1.660e+06 0.00e+00 a 0 - - - 75 1.071 1.419 14.616 1 T 2.060e+06 0.00e+00 a 0 - - - 76 1.069 1.721 14.610 1 T 3.750e+06 0.00e+00 a 0 - - - 77 1.068 2.050 14.606 1 T 1.160e+07 0.00e+00 a 0 - - - 78 1.069 2.405 14.609 1 T 3.130e+06 0.00e+00 a 0 - - - 79 1.067 2.809 14.617 1 T 1.980e+06 0.00e+00 a 0 - - - 80 1.068 3.426 14.598 1 T 3.060e+06 0.00e+00 a 0 - - - 81 1.068 3.281 14.605 1 T 1.200e+06 0.00e+00 a 0 - - - 82 1.067 3.606 14.648 1 T 1.960e+06 0.00e+00 a 0 - - - 83 1.068 4.108 14.620 1 T 4.340e+06 0.00e+00 a 0 - - - 84 1.068 4.586 14.585 1 T 1.150e+06 0.00e+00 a 0 - - - 85 1.069 7.231 14.575 1 T 2.870e+06 0.00e+00 a 0 - - - 86 0.725 1.064 30.740 1 T 1.680e+06 0.00e+00 a 0 - - - 87 0.733 1.705 30.798 1 T 8.140e+05 0.00e+00 a 0 - - - 88 0.742 2.036 30.807 1 T 1.340e+06 0.00e+00 a 0 - - - 89 0.728 3.414 30.653 1 T 6.540e+05 0.00e+00 a 0 - - - 90 2.001 1.274 30.507 1 T 2.790e+06 0.00e+00 a 0 - - - 91 2.009 1.084 30.637 1 T 2.800e+06 0.00e+00 a 0 - - - 92 2.002 0.933 30.572 1 T 2.510e+06 0.00e+00 a 0 - - - 93 1.999 0.794 30.519 1 T 1.950e+06 0.00e+00 a 0 - - - 94 2.021 0.743 30.590 1 T 1.790e+06 0.00e+00 a 0 - - - 95 0.891 0.384 18.310 1 T 6.100e+06 0.00e+00 a 0 - - - 96 0.891 0.549 18.333 1 T 2.280e+06 0.00e+00 a 0 - - - 97 0.893 2.094 18.227 1 T 7.480e+06 0.00e+00 a 0 - - - 98 0.962 1.681 18.138 1 T 7.730e+06 0.00e+00 a 0 - - - 99 0.893 1.677 18.128 1 T 3.860e+06 0.00e+00 a 0 - - - 100 0.887 1.443 18.183 1 T 2.900e+06 0.00e+00 a 0 - - - 101 0.892 1.065 18.270 1 T 2.040e+07 0.00e+00 a 0 - - - 102 0.891 3.422 18.291 1 T 3.430e+06 0.00e+00 a 0 - - - 103 0.890 4.111 18.232 1 T 2.550e+06 0.00e+00 a 0 - - - 104 0.892 4.536 18.141 1 T 9.160e+05 0.00e+00 a 0 - - - 105 0.890 7.236 18.298 1 T 5.160e+06 0.00e+00 a 0 - - - 106 3.589 2.144 65.815 1 T 1.180e+06 0.00e+00 a 0 - - - 107 3.582 1.822 65.829 1 T 2.220e+06 0.00e+00 a 0 - - - 108 3.583 1.082 65.837 1 T 2.770e+06 0.00e+00 a 0 - - - 109 3.583 0.934 65.849 1 T 5.900e+06 0.00e+00 a 0 - - - 110 3.580 0.772 65.854 1 T 2.390e+06 0.00e+00 a 0 - - - 111 1.849 1.395 38.609 1 T 3.900e+06 0.00e+00 a 0 - - - 112 1.848 1.138 38.623 1 T 3.280e+06 0.00e+00 a 0 - - - 113 1.849 0.869 38.590 1 T 1.160e+07 0.00e+00 a 0 - - - 114 1.865 3.597 38.588 1 T 1.020e+06 0.00e+00 a 0 - - - 115 1.864 3.959 38.581 1 T 1.930e+06 0.00e+00 a 0 - - - 116 1.847 4.171 38.594 1 T 4.460e+06 0.00e+00 a 0 - - - 117 1.847 4.402 38.619 1 T 7.390e+05 0.00e+00 a 0 - - - 118 0.766 1.823 14.335 1 T 1.060e+07 0.00e+00 a 0 - - - 119 0.766 2.124 14.349 1 T 7.150e+06 0.00e+00 a 0 - - - 120 0.766 2.336 14.346 1 T 4.950e+06 0.00e+00 a 0 - - - 121 0.766 3.583 14.331 1 T 3.130e+06 0.00e+00 a 0 - - - 122 0.766 3.963 14.320 1 T 7.130e+06 0.00e+00 a 0 - - - 123 0.964 0.770 30.173 1 T 1.710e+06 0.00e+00 a 0 - - - 124 0.958 1.833 30.164 1 T 1.460e+06 0.00e+00 a 0 - - - 125 1.800 0.899 30.150 1 T 4.720e+06 0.00e+00 a 0 - - - 126 0.906 1.857 17.456 1 T 1.140e+07 0.00e+00 a 0 - - - 127 0.861 1.849 17.549 1 T 1.670e+07 0.00e+00 a 0 - - - 128 0.906 2.128 17.574 1 T 7.180e+06 0.00e+00 a 0 - - - 129 0.907 2.381 17.439 1 T 4.530e+06 0.00e+00 a 0 - - - 130 0.906 2.656 17.437 1 T 2.040e+06 0.00e+00 a 0 - - - 131 0.906 3.584 17.468 1 T 5.430e+06 0.00e+00 a 0 - - - 132 0.906 3.953 17.443 1 T 5.090e+06 0.00e+00 a 0 - - - 133 0.861 3.895 17.537 1 T 3.970e+06 0.00e+00 a 0 - - - 134 0.904 4.526 17.441 1 T 1.020e+06 0.00e+00 a 0 - - - 135 3.892 2.409 66.654 1 T 2.360e+06 0.00e+00 a 0 - - - 136 3.891 1.244 66.702 1 T 7.420e+06 0.00e+00 a 0 - - - 137 4.206 1.269 68.766 1 T 1.740e+07 0.00e+00 a 0 - - - 138 4.206 3.937 68.782 1 T 5.670e+06 0.00e+00 a 0 - - - 139 4.227 4.424 68.773 1 T 3.910e+06 0.00e+00 a 0 - - - 140 4.231 3.262 68.736 1 T 1.080e+06 0.00e+00 a 0 - - - 141 4.228 1.656 68.784 1 T 1.140e+06 0.00e+00 a 0 - - - 142 1.276 2.354 21.657 1 T 1.910e+06 0.00e+00 a 0 - - - 143 1.282 2.878 21.578 1 T 1.490e+06 0.00e+00 a 0 - - - 144 1.279 3.262 21.641 1 T 6.450e+06 0.00e+00 a 0 - - - 145 1.239 3.869 21.737 1 T 1.570e+07 0.00e+00 a 0 - - - 146 1.242 4.232 21.630 1 T 2.290e+07 0.00e+00 a 0 - - - 147 1.630 0.392 41.940 1 T 1.380e+06 0.00e+00 a 0 - - - 148 0.843 2.498 23.619 1 T 4.440e+06 0.00e+00 a 0 - - - 149 0.844 2.353 23.614 1 T 4.970e+06 0.00e+00 a 0 - - - 150 0.844 2.905 23.593 1 T 3.210e+06 0.00e+00 a 0 - - - 151 0.846 3.446 23.584 1 T 2.750e+06 0.00e+00 a 0 - - - 152 0.843 3.580 23.549 1 T 1.990e+06 0.00e+00 a 0 - - - 153 0.845 4.472 23.671 1 T 1.620e+06 0.00e+00 a 0 - - - 154 0.842 1.455 23.588 1 T 1.170e+07 0.00e+00 a 0 - - - 155 0.841 1.264 23.571 1 T 4.990e+06 0.00e+00 a 0 - - - 156 0.803 0.384 26.282 1 T 3.820e+06 0.00e+00 a 0 - - - 157 0.800 1.989 26.205 1 T 6.440e+06 0.00e+00 a 0 - - - 158 0.801 1.631 26.304 1 T 1.180e+07 0.00e+00 a 0 - - - 159 0.801 1.457 26.294 1 T 9.480e+06 0.00e+00 a 0 - - - 160 0.803 1.236 26.217 1 T 4.380e+06 0.00e+00 a 0 - - - 161 0.802 2.497 26.325 1 T 4.560e+06 0.00e+00 a 0 - - - 162 0.801 2.222 26.272 1 T 5.920e+06 0.00e+00 a 0 - - - 163 0.802 2.897 26.340 1 T 2.740e+06 0.00e+00 a 0 - - - 164 0.801 4.068 26.251 1 T 4.680e+06 0.00e+00 a 0 - - - 165 0.802 3.963 26.286 1 T 4.200e+06 0.00e+00 a 0 - - - 166 1.460 -0.081 26.091 1 T 1.260e+06 0.00e+00 a 0 - - - 167 3.592 0.947 47.403 1 T 1.350e+06 0.00e+00 a 0 - - - 168 3.537 0.953 47.419 1 T 1.890e+06 0.00e+00 a 0 - 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- - 187 2.075 3.719 27.504 1 T 5.480e+06 0.00e+00 a 0 - - - 188 2.325 0.436 33.744 1 T 8.160e+05 0.00e+00 a 0 - - - 189 2.661 2.343 33.729 1 T 5.720e+06 0.00e+00 a 0 - - - 190 2.663 2.057 33.761 1 T 2.530e+06 0.00e+00 a 0 - - - 191 2.658 0.944 33.734 1 T 2.770e+06 0.00e+00 a 0 - - - 192 2.661 0.277 33.770 1 T 6.280e+05 0.00e+00 a 0 - - - 193 2.654 4.018 33.712 1 T 1.960e+06 0.00e+00 a 0 - - - 194 3.695 1.664 66.647 1 T 1.250e+06 0.00e+00 a 0 - - - 195 3.698 1.482 66.663 1 T 9.210e+05 0.00e+00 a 0 - - - 196 3.696 1.086 66.610 1 T 6.380e+06 0.00e+00 a 0 - - - 197 3.695 0.955 66.596 1 T 4.640e+06 0.00e+00 a 0 - - - 198 3.696 1.947 66.596 1 T 3.650e+06 0.00e+00 a 0 - - - 199 3.698 2.360 66.565 1 T 1.990e+06 0.00e+00 a 0 - - - 200 2.371 2.008 31.872 1 T 1.350e+07 0.00e+00 a 0 - - - 201 2.355 1.105 31.545 1 T 8.770e+06 0.00e+00 a 0 - - - 202 2.358 0.953 31.744 1 T 6.570e+06 0.00e+00 a 0 - - - 203 2.358 0.837 31.678 1 T 3.870e+06 0.00e+00 a 0 - - - 204 2.365 3.480 31.558 1 T 9.300e+05 0.00e+00 a 0 - - - 205 2.364 3.700 31.755 1 T 2.040e+06 0.00e+00 a 0 - - - 206 2.463 4.482 31.557 1 T 2.980e+06 0.00e+00 a 0 - - - 207 1.092 1.438 23.020 1 T 3.910e+06 0.00e+00 a 0 - - - 208 1.087 2.361 23.075 1 T 1.230e+07 0.00e+00 a 0 - - - 209 1.084 2.982 23.020 1 T 1.260e+06 0.00e+00 a 0 - - - 210 1.087 3.698 23.102 1 T 1.180e+07 0.00e+00 a 0 - - - 211 0.954 2.361 20.737 1 T 1.050e+07 0.00e+00 a 0 - - - 212 0.955 1.985 20.802 1 T 7.610e+06 0.00e+00 a 0 - - - 213 0.956 1.684 20.790 1 T 4.180e+06 0.00e+00 a 0 - - - 214 0.957 1.234 20.949 1 T 6.290e+06 0.00e+00 a 0 - - - 215 0.953 4.478 20.856 1 T 1.060e+06 0.00e+00 a 0 - - - 216 0.955 4.065 20.812 1 T 4.430e+06 0.00e+00 a 0 - - - 217 1.001 3.733 20.863 1 T 1.170e+07 0.00e+00 a 0 - - - 218 0.955 3.698 20.732 1 T 7.100e+06 0.00e+00 a 0 - - - 219 0.956 3.491 20.817 1 T 1.990e+06 0.00e+00 a 0 - - - 220 0.953 3.226 20.745 1 T 4.400e+06 0.00e+00 a 0 - - - 221 0.954 3.081 20.726 1 T 3.280e+06 0.00e+00 a 0 - - - 222 0.882 4.808 20.838 1 T 9.050e+05 0.00e+00 a 0 - 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- - 1807 0.734 2.104 26.742 1 T 3.900e+06 0.00e+00 a 0 - - - 1808 0.736 2.497 26.711 1 T 8.410e+05 0.00e+00 a 0 - - - 1809 0.733 2.328 26.662 1 T 1.690e+06 0.00e+00 a 0 - - - 1810 0.732 2.990 26.737 1 T 8.790e+05 0.00e+00 a 0 - - - 1811 0.735 3.782 26.764 1 T 2.010e+06 0.00e+00 a 0 - - - 1812 0.734 4.120 26.756 1 T 5.650e+06 0.00e+00 a 0 - - - 1813 0.816 1.326 23.009 1 T 6.010e+06 0.00e+00 a 0 - - - 1814 0.815 1.779 22.964 1 T 1.800e+07 0.00e+00 a 0 - - - 1815 0.814 2.999 22.929 1 T 2.320e+06 0.00e+00 a 0 - - - 1816 0.815 4.097 23.002 1 T 1.180e+07 0.00e+00 a 0 - - - 1817 1.792 1.492 26.727 1 T 4.810e+06 0.00e+00 a 0 - - - 1818 3.876 1.095 57.493 1 T 2.270e+06 0.00e+00 a 0 - - - 1819 1.878 -0.085 41.511 1 T 7.240e+05 0.00e+00 a 0 - - - 1820 1.864 3.876 41.587 1 T 9.070e+05 0.00e+00 a 0 - - - 1821 0.764 3.218 23.536 1 T 1.520e+06 0.00e+00 a 0 - - - 1822 0.765 3.878 23.562 1 T 6.950e+06 0.00e+00 a 0 - - - 1823 0.766 4.499 23.560 1 T 1.690e+06 0.00e+00 a 0 - - - 1824 0.672 1.337 26.225 1 T 3.260e+06 0.00e+00 a 0 - - - 1825 0.672 0.901 26.222 1 T 9.100e+06 0.00e+00 a 0 - - - 1826 0.672 1.673 26.271 1 T 4.820e+06 0.00e+00 a 0 - - - 1827 0.671 1.843 26.246 1 T 4.340e+06 0.00e+00 a 0 - - - 1828 0.673 2.080 26.263 1 T 3.350e+06 0.00e+00 a 0 - - - 1829 0.670 2.496 26.219 1 T 1.650e+06 0.00e+00 a 0 - - - 1830 0.671 3.238 26.212 1 T 1.760e+06 0.00e+00 a 0 - - - 1831 0.674 3.862 26.262 1 T 1.730e+06 0.00e+00 a 0 - - - 1832 0.655 3.993 26.272 1 T 5.670e+05 0.00e+00 a 0 - - - 1833 0.676 7.007 26.199 1 T 1.090e+06 0.00e+00 a 0 - - - 1834 4.349 1.860 58.538 1 T 1.720e+06 0.00e+00 a 0 - - - 1835 2.116 3.867 32.715 1 T 4.430e+06 0.00e+00 a 0 - - - 1836 2.131 4.308 32.646 1 T 4.250e+06 0.00e+00 a 0 - - - 1837 2.110 1.003 32.699 1 T 1.310e+07 0.00e+00 a 0 - - - 1838 1.091 1.671 22.194 1 T 7.140e+06 0.00e+00 a 0 - - - 1839 1.091 2.118 22.121 1 T 1.730e+07 0.00e+00 a 0 - - - 1840 1.092 1.833 22.215 1 T 3.080e+06 0.00e+00 a 0 - - - 1841 1.091 2.488 22.213 1 T 3.230e+06 0.00e+00 a 0 - - - 1842 1.090 3.853 22.124 1 T 1.310e+07 0.00e+00 a 0 - - - 1843 1.091 4.329 22.112 1 T 2.540e+06 0.00e+00 a 0 - - - 1844 1.001 2.651 21.229 1 T 3.400e+06 0.00e+00 a 0 - - - 1845 1.001 3.475 21.244 1 T 3.280e+06 0.00e+00 a 0 - - - 1846 0.950 5.097 21.461 1 T 5.870e+05 0.00e+00 a 0 - - - 1847 4.320 2.207 58.269 1 T 9.480e+06 0.00e+00 a 0 - - - 1848 4.315 1.002 58.263 1 T 1.820e+06 0.00e+00 a 0 - - - 1849 2.503 1.568 37.065 1 T 1.240e+06 0.00e+00 a 0 - - - 1850 2.479 4.297 37.002 1 T 2.360e+06 0.00e+00 a 0 - - - 1851 4.494 2.466 54.631 1 T 2.340e+06 0.00e+00 a 0 - - - 1852 4.494 2.134 54.552 1 T 2.980e+06 0.00e+00 a 0 - - - 1853 2.155 3.632 28.568 1 T 1.820e+06 0.00e+00 a 0 - - - 1854 2.220 3.635 28.508 1 T 1.860e+06 0.00e+00 a 0 - - - 1855 2.224 4.482 28.597 1 T 2.280e+06 0.00e+00 a 0 - - - 1856 2.157 4.481 28.494 1 T 2.880e+06 0.00e+00 a 0 - - - 1857 2.166 7.007 28.524 1 T 7.680e+05 0.00e+00 a 0 - - - 1858 2.163 7.365 28.421 1 T 8.220e+05 0.00e+00 a 0 - - - 1859 2.459 2.126 28.519 1 T 3.170e+06 0.00e+00 a 0 - - - 1860 2.467 0.900 28.549 1 T 9.710e+05 0.00e+00 a 0 - - - 1861 2.457 4.499 28.511 1 T 1.370e+06 0.00e+00 a 0 - - - 1862 2.244 0.903 33.523 1 T 3.620e+06 0.00e+00 a 0 - - - 1863 2.236 0.758 33.489 1 T 2.190e+06 0.00e+00 a 0 - - - 1864 2.259 2.051 33.688 1 T 1.330e+07 0.00e+00 a 0 - - - 1865 2.260 1.908 33.679 1 T 9.640e+06 0.00e+00 a 0 - - - 1866 2.259 4.264 33.667 1 T 5.760e+06 0.00e+00 a 0 - - - 1867 2.264 3.910 33.707 1 T 1.550e+06 0.00e+00 a 0 - - - 1868 4.176 3.190 56.364 1 T 2.740e+06 0.00e+00 a 0 - - - 1869 4.174 1.950 56.325 1 T 7.010e+06 0.00e+00 a 0 - - - 1870 4.179 1.516 56.026 1 T 1.130e+07 0.00e+00 a 0 - - - 1871 3.185 7.283 43.290 1 T 8.910e+05 0.00e+00 a 0 - - - 1872 3.185 6.946 43.308 1 T 2.050e+06 0.00e+00 a 0 - - - 1873 3.183 5.032 43.262 1 T 1.350e+06 0.00e+00 a 0 - - - 1874 1.564 3.186 27.306 1 T 9.260e+06 0.00e+00 a 0 - - - 1875 1.562 4.173 27.372 1 T 6.140e+06 0.00e+00 a 0 - - - 1876 4.718 3.898 53.233 1 T 3.130e+06 0.00e+00 a 0 - - - 1877 4.720 3.708 53.256 1 T 2.790e+06 0.00e+00 a 0 - - - 1878 4.718 2.544 53.247 1 T 2.630e+06 0.00e+00 a 0 - - - 1879 4.721 1.862 53.279 1 T 2.110e+06 0.00e+00 a 0 - - - 1880 4.720 1.672 53.286 1 T 1.570e+06 0.00e+00 a 0 - - - 1881 4.722 2.065 53.253 1 T 2.300e+06 0.00e+00 a 0 - - - 1882 4.709 0.889 53.282 1 T 7.190e+05 0.00e+00 a 0 - - - 1883 1.687 0.728 33.905 1 T 8.580e+05 0.00e+00 a 0 - - - 1884 1.686 0.888 33.988 1 T 1.750e+06 0.00e+00 a 0 - - - 1885 1.675 1.860 34.043 1 T 4.400e+06 0.00e+00 a 0 - - - 1886 1.679 2.093 33.980 1 T 2.180e+06 0.00e+00 a 0 - - - 1887 1.676 2.530 34.053 1 T 3.090e+06 0.00e+00 a 0 - - - 1888 1.675 4.724 33.997 1 T 1.280e+06 0.00e+00 a 0 - - - 1889 1.860 2.530 34.005 1 T 3.260e+06 0.00e+00 a 0 - - - 1890 1.868 3.686 34.088 1 T 8.450e+05 0.00e+00 a 0 - - - 1891 1.863 4.357 33.913 1 T 9.790e+05 0.00e+00 a 0 - - - 1892 1.860 4.722 34.017 1 T 1.460e+06 0.00e+00 a 0 - - - 1893 2.092 0.706 17.634 1 T 6.750e+06 0.00e+00 a 0 - - - 1894 2.092 0.909 17.618 1 T 1.430e+07 0.00e+00 a 0 - - - 1895 2.090 1.344 17.636 1 T 2.630e+06 0.00e+00 a 0 - - - 1896 2.094 1.683 17.628 1 T 6.780e+06 0.00e+00 a 0 - - - 1897 2.092 1.840 17.604 1 T 1.390e+07 0.00e+00 a 0 - - - 1898 2.093 2.525 17.645 1 T 1.550e+07 0.00e+00 a 0 - - - 1899 2.093 2.955 17.641 1 T 2.610e+06 0.00e+00 a 0 - - - 1900 2.092 3.239 17.633 1 T 3.380e+06 0.00e+00 a 0 - - - 1901 2.093 3.694 17.640 1 T 2.260e+06 0.00e+00 a 0 - - - 1902 2.092 3.897 17.607 1 T 3.740e+06 0.00e+00 a 0 - - - 1903 2.093 4.144 17.602 1 T 4.410e+06 0.00e+00 a 0 - - - 1904 2.095 4.313 17.506 1 T 2.670e+06 0.00e+00 a 0 - - - 1905 2.092 4.482 17.611 1 T 3.570e+06 0.00e+00 a 0 - - - 1906 2.055 4.761 17.356 1 T 5.930e+05 0.00e+00 a 0 - - - 1907 2.093 4.725 17.584 1 T 2.430e+06 0.00e+00 a 0 - - - 1908 2.092 7.371 17.641 1 T 2.740e+06 0.00e+00 a 0 - - - 1909 2.092 6.999 17.627 1 T 2.100e+06 0.00e+00 a 0 - - - 1910 2.092 6.666 17.547 1 T 7.420e+05 0.00e+00 a 0 - - - 1911 2.548 1.683 31.961 1 T 3.800e+06 0.00e+00 a 0 - - - 1912 2.536 1.852 31.927 1 T 4.830e+06 0.00e+00 a 0 - - - 1913 2.538 2.096 31.949 1 T 5.280e+06 0.00e+00 a 0 - - - 1914 2.552 3.706 31.965 1 T 1.450e+06 0.00e+00 a 0 - - - 1915 2.544 3.889 32.015 1 T 1.770e+06 0.00e+00 a 0 - - - 1916 2.540 4.149 31.911 1 T 9.520e+05 0.00e+00 a 0 - - - 1917 2.550 4.722 31.969 1 T 2.350e+06 0.00e+00 a 0 - - - 1918 2.553 0.905 31.940 1 T 2.990e+06 0.00e+00 a 0 - - - 1919 2.551 0.735 31.941 1 T 1.350e+06 0.00e+00 a 0 - - - 1920 4.515 3.720 62.854 1 T 1.240e+06 0.00e+00 a 0 - - - 1921 4.516 2.283 63.471 1 T 8.270e+06 0.00e+00 a 0 - - - 1922 4.515 1.984 63.303 1 T 9.900e+06 0.00e+00 a 0 - - - 1923 4.514 0.901 62.851 1 T 2.430e+06 0.00e+00 a 0 - - - 1924 1.963 4.497 31.902 1 T 7.660e+06 0.00e+00 a 0 - - - 1925 2.212 1.981 31.546 1 T 1.050e+07 0.00e+00 a 0 - - - 1926 2.211 3.707 31.648 1 T 1.610e+06 0.00e+00 a 0 - - - 1927 2.213 4.506 31.562 1 T 4.570e+06 0.00e+00 a 0 - - - 1928 3.704 2.540 50.696 1 T 1.760e+06 0.00e+00 a 0 - - - 1929 3.942 2.381 50.509 1 T 1.470e+06 0.00e+00 a 0 - - - 1930 4.125 2.481 61.583 1 T 1.010e+06 0.00e+00 a 0 - - - 1931 4.132 2.008 61.596 1 T 5.390e+06 0.00e+00 a 0 - - - 1932 4.131 0.898 61.598 1 T 1.160e+07 0.00e+00 a 0 - - - 1933 4.137 4.504 61.524 1 T 1.080e+06 0.00e+00 a 0 - - - 1934 2.006 0.902 33.276 1 T 1.820e+07 0.00e+00 a 0 - - - 1935 2.006 4.130 33.264 1 T 4.850e+06 0.00e+00 a 0 - - - 1936 2.013 7.356 33.236 1 T 7.390e+05 0.00e+00 a 0 - - - 1937 2.005 6.984 32.922 1 T 6.980e+05 0.00e+00 a 0 - - - 1938 0.906 1.851 21.384 1 T 4.390e+06 0.00e+00 a 0 - - - 1939 0.906 2.008 21.435 1 T 2.190e+07 0.00e+00 a 0 - - - 1940 0.905 2.500 21.390 1 T 4.370e+06 0.00e+00 a 0 - - - 1941 0.906 2.957 21.397 1 T 2.030e+06 0.00e+00 a 0 - - - 1942 0.905 3.240 21.433 1 T 1.870e+06 0.00e+00 a 0 - - - 1943 0.908 3.699 21.276 1 T 1.440e+06 0.00e+00 a 0 - - - 1944 0.906 3.894 21.407 1 T 3.490e+06 0.00e+00 a 0 - - - 1945 0.905 4.502 21.402 1 T 2.280e+06 0.00e+00 a 0 - - - 1946 0.906 4.802 21.425 1 T 9.150e+05 0.00e+00 a 0 - - - 1947 0.909 6.999 21.491 1 T 1.670e+06 0.00e+00 a 0 - - - 1948 0.909 7.366 21.515 1 T 2.480e+06 0.00e+00 a 0 - - - 1949 0.907 1.703 21.389 1 T 2.860e+06 0.00e+00 a 0 - - - 1950 0.887 0.655 20.950 1 T 3.270e+06 0.00e+00 a 0 - - - 1951 0.888 1.684 20.899 1 T 3.010e+06 0.00e+00 a 0 - - - 1952 0.889 1.858 20.885 1 T 4.560e+06 0.00e+00 a 0 - - - 1953 0.889 2.007 20.923 1 T 1.850e+07 0.00e+00 a 0 - - - 1954 0.888 2.233 20.906 1 T 6.370e+06 0.00e+00 a 0 - - - 1955 0.888 2.501 20.868 1 T 5.200e+06 0.00e+00 a 0 - - - 1956 0.890 2.964 20.908 1 T 1.900e+06 0.00e+00 a 0 - - - 1957 0.888 3.235 20.874 1 T 1.910e+06 0.00e+00 a 0 - - - 1958 0.892 3.701 20.836 1 T 1.310e+06 0.00e+00 a 0 - - - 1959 0.892 3.887 21.026 1 T 3.180e+06 0.00e+00 a 0 - - - 1960 4.865 3.947 56.731 1 T 1.750e+07 0.00e+00 a 0 - - - 1961 4.864 4.087 56.734 1 T 7.750e+06 0.00e+00 a 0 - - - 1962 4.865 2.085 56.685 1 T 2.930e+06 0.00e+00 a 0 - - - 1963 3.962 4.863 62.975 1 T 6.910e+06 0.00e+00 a 0 - - - 1964 3.962 4.085 62.954 1 T 2.560e+07 0.00e+00 a 0 - - - 1965 3.964 2.069 62.949 1 T 2.020e+06 0.00e+00 a 0 - - - 1966 4.519 3.866 63.336 1 T 1.650e+06 0.00e+00 a 0 - - - 1967 1.963 2.283 32.020 1 T 1.360e+07 0.00e+00 a 0 - - - 1968 2.295 3.851 32.081 1 T 2.400e+06 0.00e+00 a 0 - - - 1969 2.293 4.512 32.059 1 T 5.750e+06 0.00e+00 a 0 - - - 1970 3.807 4.308 50.886 1 T 9.490e+05 0.00e+00 a 0 - - - 1971 3.805 2.271 50.851 1 T 1.310e+06 0.00e+00 a 0 - - - 1972 3.795 4.509 50.834 1 T 9.710e+05 0.00e+00 a 0 - - - 1973 3.869 4.474 50.708 1 T 2.040e+06 0.00e+00 a 0 - - - 1974 4.164 7.348 61.520 1 T 9.540e+05 0.00e+00 a 0 - - - 1975 4.165 6.735 61.631 1 T 7.590e+05 0.00e+00 a 0 - - - 1976 0.741 1.140 13.078 1 T 1.030e+07 0.00e+00 a 0 - - - 1977 0.740 1.397 13.075 1 T 1.180e+07 0.00e+00 a 0 - - - 1978 0.740 1.850 13.096 1 T 7.300e+06 0.00e+00 a 0 - - - 1979 0.744 1.666 13.207 1 T 2.460e+06 0.00e+00 a 0 - - - 1980 0.740 2.252 13.074 1 T 1.580e+06 0.00e+00 a 0 - - - 1981 0.735 2.524 13.079 1 T 8.380e+05 0.00e+00 a 0 - - - 1982 0.741 2.955 13.177 1 T 1.140e+06 0.00e+00 a 0 - - - 1983 0.742 3.323 13.172 1 T 7.830e+05 0.00e+00 a 0 - - - 1984 0.739 3.679 13.136 1 T 1.560e+06 0.00e+00 a 0 - - - 1985 0.741 3.879 13.109 1 T 2.270e+06 0.00e+00 a 0 - - - 1986 0.740 4.167 13.092 1 T 4.110e+06 0.00e+00 a 0 - - - 1987 0.739 4.470 13.164 1 T 7.620e+05 0.00e+00 a 0 - - - 1988 0.738 6.963 13.019 1 T 1.130e+06 0.00e+00 a 0 - - - 1989 0.745 7.263 13.148 1 T 8.760e+05 0.00e+00 a 0 - - - 1990 1.141 1.395 27.465 1 T 1.310e+07 0.00e+00 a 0 - - - 1991 1.141 0.857 27.469 1 T 4.770e+06 0.00e+00 a 0 - - - 1992 1.141 0.745 27.432 1 T 5.600e+06 0.00e+00 a 0 - - - 1993 1.140 1.850 27.425 1 T 3.060e+06 0.00e+00 a 0 - - - 1994 1.131 1.992 27.430 1 T 1.330e+06 0.00e+00 a 0 - - - 1995 1.141 3.923 27.357 1 T 8.160e+05 0.00e+00 a 0 - - - 1996 1.135 3.765 27.650 1 T 6.350e+05 0.00e+00 a 0 - - - 1997 1.144 4.170 27.465 1 T 1.930e+06 0.00e+00 a 0 - - - 1998 1.393 1.141 27.468 1 T 1.360e+07 0.00e+00 a 0 - - - 1999 1.394 0.747 27.476 1 T 6.600e+06 0.00e+00 a 0 - - - 2000 1.395 0.852 27.442 1 T 5.330e+06 0.00e+00 a 0 - - - 2001 1.393 1.850 27.445 1 T 4.540e+06 0.00e+00 a 0 - - - 2002 1.392 1.987 27.484 1 T 1.950e+06 0.00e+00 a 0 - - - 2003 1.398 3.882 27.536 1 T 1.090e+06 0.00e+00 a 0 - - - 2004 1.389 4.171 27.452 1 T 2.250e+06 0.00e+00 a 0 - - - 2005 0.861 1.402 17.549 1 T 8.180e+06 0.00e+00 a 0 - - - 2006 0.862 1.121 17.684 1 T 1.170e+07 0.00e+00 a 0 - - - 2007 0.861 2.948 17.502 1 T 1.180e+06 0.00e+00 a 0 - - - 2008 0.863 3.642 17.706 1 T 2.110e+06 0.00e+00 a 0 - - - 2009 0.860 4.456 17.477 1 T 1.580e+06 0.00e+00 a 0 - - - 2010 0.859 6.976 17.586 1 T 1.040e+06 0.00e+00 a 0 - - - 2011 4.435 3.887 58.217 1 T 1.390e+07 0.00e+00 a 0 - - - 2012 4.436 1.436 58.158 1 T 1.690e+06 0.00e+00 a 0 - - - 2013 4.432 0.871 58.374 1 T 1.290e+06 0.00e+00 a 0 - - - 2014 3.876 1.444 63.489 1 T 1.710e+06 0.00e+00 a 0 - - - 2015 3.874 4.436 63.512 1 T 8.500e+06 0.00e+00 a 0 - - - 2016 3.897 4.436 63.516 1 T 8.570e+06 0.00e+00 a 0 - - - 2017 3.914 4.815 63.507 1 T 8.420e+06 0.00e+00 a 0 - - - 2018 3.902 7.373 63.436 1 T 9.580e+05 0.00e+00 a 0 - - - 2019 3.910 0.886 63.506 1 T 2.740e+06 0.00e+00 a 0 - - - 2020 3.899 -0.082 63.381 1 T 6.710e+05 0.00e+00 a 0 - - - 2021 4.262 6.957 56.112 1 T 7.860e+05 0.00e+00 a 0 - - - 2022 4.263 7.266 56.182 1 T 5.530e+05 0.00e+00 a 0 - - - 2023 2.049 6.959 29.093 1 T 8.580e+05 0.00e+00 a 0 - - - 2024 2.044 7.624 28.853 1 T 7.240e+05 0.00e+00 a 0 - - - 2025 1.908 2.247 29.017 1 T 1.000e+07 0.00e+00 a 0 - - - 2026 1.904 4.255 28.960 1 T 3.730e+06 0.00e+00 a 0 - - - 2027 1.826 1.546 28.902 1 T 7.710e+06 0.00e+00 a 0 - - - 2028 1.821 1.695 28.944 1 T 2.020e+07 0.00e+00 a 0 - - - 2029 2.255 -0.084 33.602 1 T 8.490e+05 0.00e+00 a 0 - - - 2030 2.251 7.275 33.648 1 T 6.320e+05 0.00e+00 a 0 - - - 2031 3.017 3.652 45.168 1 T 4.490e+06 0.00e+00 a 0 - - - 2032 3.646 3.015 45.136 1 T 6.200e+06 0.00e+00 a 0 - - - 2033 4.277 1.448 53.653 1 T 1.690e+07 0.00e+00 a 0 - - - 2034 1.442 0.730 18.675 1 T 1.560e+07 0.00e+00 a 0 - - - 2035 1.444 4.275 18.984 1 T 2.670e+07 0.00e+00 a 0 - - - 2036 1.443 3.881 18.913 1 T 3.550e+06 0.00e+00 a 0 - - - 2037 1.446 4.602 18.943 1 T 1.960e+06 0.00e+00 a 0 - - - 2038 1.451 7.273 18.871 1 T 5.990e+05 0.00e+00 a 0 - - - 2039 4.614 2.469 58.463 1 T 1.030e+06 0.00e+00 a 0 - - - 2040 4.620 1.446 58.368 1 T 1.420e+06 0.00e+00 a 0 - 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- - 2689 3.333 3.428 63.929 1 T 2.550e+06 0.00e+00 a 0 - - - 2690 3.443 3.353 63.967 1 T 1.970e+06 0.00e+00 a 0 - - - 2691 3.328 4.127 63.830 1 T 1.560e+06 0.00e+00 a 0 - - - 2692 3.442 4.131 63.910 1 T 1.230e+06 0.00e+00 a 0 - - - 2693 3.447 1.484 63.923 1 T 7.770e+05 0.00e+00 a 0 - - - 2694 3.439 0.556 63.871 1 T 7.870e+05 0.00e+00 a 0 - - - 2695 3.077 2.148 41.728 1 T 1.060e+06 0.00e+00 a 0 - - - 2696 1.822 1.256 28.859 1 T 1.240e+06 0.00e+00 a 0 - - - 2697 1.829 4.217 28.873 1 T 2.540e+06 0.00e+00 a 0 - - - 2698 0.768 9.061 25.742 1 T 1.760e+06 0.00e+00 a 0 - - - ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 18.023 ppm . . . 4.840 . . 34528 2 2 . . H 1 H . . 11.992 ppm . . . 4.840 . . 34528 2 3 . . 13C 13 C-aliphatic . . 66.084 ppm . . . 43.8 . . 34528 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 34528 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 1 7.880 3.170 138.071 1 T 8.320e+05 0.00e+00 a 0 - - - 2 7.883 3.139 138.120 1 T 8.460e+05 0.00e+00 a 0 - - - 3 7.884 1.862 138.117 1 T 9.080e+05 0.00e+00 a 0 - - - 4 7.883 1.514 138.192 1 T 6.440e+05 0.00e+00 a 0 - - - 5 7.878 0.288 138.280 1 T 7.000e+05 0.00e+00 a 0 - - - 6 7.824 2.910 138.629 1 T 9.500e+05 0.00e+00 a 0 - - - 7 7.822 2.072 138.663 1 T 1.070e+06 0.00e+00 a 0 - - - 8 7.827 2.215 138.591 1 T 8.590e+05 0.00e+00 a 0 - - - 9 7.820 1.682 138.674 1 T 1.030e+06 0.00e+00 a 0 - - - 10 7.823 1.462 138.706 1 T 6.890e+05 0.00e+00 a 0 - - - 11 7.824 0.818 138.638 1 T 1.420e+06 0.00e+00 a 0 - - - 12 7.652 0.271 137.925 1 T 1.240e+06 0.00e+00 a 0 - - - 13 7.642 0.426 137.894 1 T 7.510e+05 0.00e+00 a 0 - - - 14 7.650 1.951 137.857 1 T 2.750e+06 0.00e+00 a 0 - - - 15 7.282 6.943 133.977 1 T 4.730e+06 0.00e+00 a 0 - - - 16 7.286 5.031 133.970 1 T 2.400e+06 0.00e+00 a 0 - - - 17 7.286 3.311 134.027 1 T 1.630e+06 0.00e+00 a 0 - - - 18 7.285 3.667 133.941 1 T 1.100e+06 0.00e+00 a 0 - - - 19 7.280 3.572 134.044 1 T 8.910e+05 0.00e+00 a 0 - - - 20 7.284 2.674 133.898 1 T 1.530e+06 0.00e+00 a 0 - - - 21 7.284 2.224 134.262 1 T 7.030e+05 0.00e+00 a 0 - - - 22 7.284 1.650 133.956 1 T 5.840e+05 0.00e+00 a 0 - - - 23 7.284 1.324 134.148 1 T 8.790e+05 0.00e+00 a 0 - - - 24 7.283 0.809 134.095 1 T 1.260e+06 0.00e+00 a 0 - - - 25 7.283 0.531 134.113 1 T 8.190e+05 0.00e+00 a 0 - - - 26 7.340 0.553 131.900 1 T 7.030e+05 0.00e+00 a 0 - - - 27 7.335 6.972 131.830 1 T 1.380e+06 0.00e+00 a 0 - - - 28 7.350 1.058 131.928 1 T 5.120e+05 0.00e+00 a 0 - - - 29 7.218 4.545 131.188 1 T 7.250e+05 0.00e+00 a 0 - - - 30 7.250 4.539 131.000 1 T 8.980e+05 0.00e+00 a 0 - - - 31 7.234 3.451 131.178 1 T 9.030e+05 0.00e+00 a 0 - - - 32 7.258 3.429 131.231 1 T 7.580e+05 0.00e+00 a 0 - - - 33 7.241 3.298 131.060 1 T 8.770e+05 0.00e+00 a 0 - - - 34 7.205 3.304 131.259 1 T 6.760e+05 0.00e+00 a 0 - - - 35 7.226 2.142 131.163 1 T 7.680e+05 0.00e+00 a 0 - - - 36 7.250 1.573 131.171 1 T 7.190e+05 0.00e+00 a 0 - - - 37 7.228 1.568 131.197 1 T 7.930e+05 0.00e+00 a 0 - - - 38 7.228 1.091 131.137 1 T 2.600e+06 0.00e+00 a 0 - - - 39 7.231 0.892 131.215 1 T 2.200e+06 0.00e+00 a 0 - - - 40 7.227 0.797 131.229 1 T 2.180e+06 0.00e+00 a 0 - - - 41 7.237 0.563 131.317 1 T 1.280e+06 0.00e+00 a 0 - - - 42 7.227 0.385 131.175 1 T 9.260e+05 0.00e+00 a 0 - - - 43 7.175 2.210 131.272 1 T 7.720e+05 0.00e+00 a 0 - - - 44 7.208 4.282 131.164 1 T 5.450e+05 0.00e+00 a 0 - - - 45 7.175 1.006 131.525 1 T 1.090e+06 0.00e+00 a 0 - - - 46 7.181 -0.263 131.550 1 T 6.370e+05 0.00e+00 a 0 - - - 47 7.123 0.793 129.704 1 T 1.060e+06 0.00e+00 a 0 - - - 48 7.132 1.089 129.766 1 T 1.070e+06 0.00e+00 a 0 - - - 49 7.018 3.651 131.433 1 T 5.960e+05 0.00e+00 a 0 - - - 50 6.966 0.554 131.793 1 T 1.170e+06 0.00e+00 a 0 - - - 51 6.968 -0.276 131.719 1 T 9.660e+05 0.00e+00 a 0 - - - 52 6.973 -0.062 131.881 1 T 8.000e+05 0.00e+00 a 0 - - - 53 6.976 4.156 131.997 1 T 6.580e+05 0.00e+00 a 0 - - - 54 6.972 7.338 131.803 1 T 2.150e+06 0.00e+00 a 0 - - - 55 6.970 6.719 131.743 1 T 7.110e+05 0.00e+00 a 0 - - - 56 6.643 7.187 129.556 1 T 9.540e+05 0.00e+00 a 0 - - - 57 6.642 4.798 129.542 1 T 1.510e+06 0.00e+00 a 0 - - - 58 6.651 3.748 129.474 1 T 1.210e+06 0.00e+00 a 0 - - - 59 6.644 3.322 129.489 1 T 7.970e+05 0.00e+00 a 0 - - - 60 6.646 3.458 129.575 1 T 5.470e+05 0.00e+00 a 0 - - - 61 6.651 2.238 129.456 1 T 8.420e+05 0.00e+00 a 0 - - - 62 6.646 2.049 129.555 1 T 6.260e+05 0.00e+00 a 0 - - - 63 6.644 1.280 129.521 1 T 7.060e+05 0.00e+00 a 0 - - - 64 6.650 1.506 129.603 1 T 5.220e+05 0.00e+00 a 0 - - - 65 6.650 0.798 129.552 1 T 1.150e+06 0.00e+00 a 0 - - - 66 6.649 0.537 129.558 1 T 1.040e+06 0.00e+00 a 0 - - - 67 6.638 0.969 129.512 1 T 5.060e+05 0.00e+00 a 0 - - - 68 6.647 -0.028 129.512 1 T 6.420e+05 0.00e+00 a 0 - - - 69 6.640 -0.289 129.690 1 T 4.930e+05 0.00e+00 a 0 - - - 70 6.652 2.708 129.800 1 T 5.460e+05 0.00e+00 a 0 - - - 71 6.718 2.902 131.537 1 T 7.960e+05 0.00e+00 a 0 - - - 72 6.933 1.912 126.561 1 T 7.570e+05 0.00e+00 a 0 - - - 73 6.938 1.982 126.296 1 T 7.550e+05 0.00e+00 a 0 - - - 74 6.942 0.909 126.451 1 T 6.720e+05 0.00e+00 a 0 - - - 75 6.941 3.353 126.609 1 T 1.490e+06 0.00e+00 a 0 - - - 76 6.926 2.283 126.520 1 T 7.060e+05 0.00e+00 a 0 - - - 77 6.929 3.787 126.525 1 T 8.720e+05 0.00e+00 a 0 - - - 78 6.934 3.650 126.457 1 T 6.210e+05 0.00e+00 a 0 - - - 79 6.932 4.322 126.538 1 T 5.580e+05 0.00e+00 a 0 - - - 80 7.007 0.681 125.119 1 T 6.200e+05 0.00e+00 a 0 - - - 81 7.029 1.603 124.367 1 T 6.990e+05 0.00e+00 a 0 - - - 82 7.023 3.226 124.393 1 T 7.580e+05 0.00e+00 a 0 - - - 83 7.022 3.604 124.381 1 T 6.120e+05 0.00e+00 a 0 - - - 84 7.025 3.899 124.312 1 T 5.370e+05 0.00e+00 a 0 - - - 85 7.028 4.560 124.275 1 T 2.470e+06 0.00e+00 a 0 - - - 86 7.011 6.680 124.767 1 T 1.380e+06 0.00e+00 a 0 - - - 87 7.031 4.233 124.372 1 T 5.610e+05 0.00e+00 a 0 - - - 88 6.814 7.263 123.233 1 T 1.160e+06 0.00e+00 a 0 - - - 89 6.822 0.789 123.159 1 T 9.290e+05 0.00e+00 a 0 - - - 90 6.838 0.271 121.667 1 T 9.860e+05 0.00e+00 a 0 - - - 91 6.839 0.435 121.478 1 T 1.010e+06 0.00e+00 a 0 - - - 92 6.844 0.958 121.420 1 T 6.100e+05 0.00e+00 a 0 - - - 93 6.845 1.418 121.442 1 T 5.890e+05 0.00e+00 a 0 - - - 94 6.837 3.176 121.598 1 T 1.260e+06 0.00e+00 a 0 - - - 95 6.833 1.968 121.593 1 T 7.170e+05 0.00e+00 a 0 - - - 96 6.838 1.578 121.552 1 T 8.890e+05 0.00e+00 a 0 - - - 97 6.843 3.926 121.713 1 T 9.760e+05 0.00e+00 a 0 - - - 98 6.844 4.243 121.581 1 T 6.280e+05 0.00e+00 a 0 - - - 99 6.671 0.744 121.913 1 T 6.450e+05 0.00e+00 a 0 - - - 100 6.989 3.898 119.391 1 T 1.030e+06 0.00e+00 a 0 - - - 101 6.990 4.262 119.392 1 T 1.980e+06 0.00e+00 a 0 - - - 102 6.987 3.181 119.330 1 T 2.400e+06 0.00e+00 a 0 - - - 103 6.987 0.272 119.305 1 T 9.230e+05 0.00e+00 a 0 - - - 104 6.991 1.545 119.342 1 T 8.630e+05 0.00e+00 a 0 - - - 105 6.987 1.441 119.182 1 T 7.440e+05 0.00e+00 a 0 - - - 106 6.987 1.821 119.275 1 T 6.940e+05 0.00e+00 a 0 - - - 107 6.987 1.969 119.323 1 T 6.440e+05 0.00e+00 a 0 - - - 108 6.994 8.425 119.242 1 T 6.340e+05 0.00e+00 a 0 - - - 109 6.943 7.282 118.194 1 T 6.660e+06 0.00e+00 a 0 - - - 110 6.945 5.030 118.135 1 T 1.280e+06 0.00e+00 a 0 - - - 111 6.945 3.679 118.152 1 T 2.040e+06 0.00e+00 a 0 - - - 112 6.941 3.484 118.095 1 T 1.210e+06 0.00e+00 a 0 - - - 113 6.945 2.696 118.337 1 T 7.720e+05 0.00e+00 a 0 - - - 114 6.923 3.259 118.441 1 T 2.830e+06 0.00e+00 a 0 - - - 115 6.933 2.223 118.427 1 T 9.420e+05 0.00e+00 a 0 - - - 116 6.925 2.028 118.394 1 T 1.450e+06 0.00e+00 a 0 - - - 117 6.949 1.802 118.226 1 T 9.360e+05 0.00e+00 a 0 - - - 118 6.922 1.693 118.429 1 T 2.100e+06 0.00e+00 a 0 - - - 119 6.930 1.310 118.345 1 T 1.840e+06 0.00e+00 a 0 - - - 120 6.936 0.941 118.337 1 T 1.280e+06 0.00e+00 a 0 - - - 121 6.924 0.820 118.420 1 T 1.970e+06 0.00e+00 a 0 - - - 122 6.942 0.536 118.216 1 T 6.650e+05 0.00e+00 a 0 - - - 123 6.939 3.005 118.385 1 T 8.730e+05 0.00e+00 a 0 - - - 124 6.923 2.892 118.535 1 T 1.490e+06 0.00e+00 a 0 - - - 125 6.932 3.957 118.365 1 T 6.090e+05 0.00e+00 a 0 - - - 126 6.923 4.559 118.439 1 T 1.380e+06 0.00e+00 a 0 - - - 127 6.919 4.437 118.441 1 T 1.450e+06 0.00e+00 a 0 - - - 128 6.926 4.235 118.488 1 T 6.780e+05 0.00e+00 a 0 - - - 129 7.372 0.900 114.239 1 T 1.650e+06 0.00e+00 a 0 - - - 130 7.373 1.840 113.947 1 T 6.560e+05 0.00e+00 a 0 - - - 131 7.372 2.118 114.242 1 T 1.180e+06 0.00e+00 a 0 - - - 132 7.366 3.926 114.122 1 T 6.940e+05 0.00e+00 a 0 - - - 133 7.369 7.005 114.198 1 T 2.500e+06 0.00e+00 a 0 - - - 134 7.275 0.800 113.657 1 T 9.310e+05 0.00e+00 a 0 - - - 135 7.256 0.794 113.564 1 T 1.010e+06 0.00e+00 a 0 - - - 136 7.264 -0.090 113.577 1 T 7.570e+05 0.00e+00 a 0 - - - 137 7.259 1.840 113.589 1 T 5.020e+05 0.00e+00 a 0 - - - 138 7.259 6.811 113.514 1 T 1.260e+06 0.00e+00 a 0 - - - 139 7.271 1.362 113.313 1 T 4.720e+05 0.00e+00 a 0 - - - 140 7.828 3.280 138.742 1 T 4.270e+05 0.00e+00 a 0 - - - 141 7.823 4.081 138.632 1 T 5.030e+05 0.00e+00 a 0 - - - 142 7.820 4.459 138.736 1 T 4.550e+05 0.00e+00 a 0 - - - 143 7.015 4.414 131.359 1 T 5.940e+05 0.00e+00 a 0 - - - 144 6.981 3.164 131.138 1 T 1.070e+06 0.00e+00 a 0 - - - 145 7.003 7.388 132.041 1 T 8.870e+05 0.00e+00 a 0 - - - ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 18.023 ppm . . . 4.840 . . 34528 3 2 . . H 1 H . . 11.992 ppm . . . 4.840 . . 34528 3 3 . . C 13 C-aromatic . . 30.0 ppm . . . 127.0 . . 34528 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 34528 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '3D filt. 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 1 0.802 5.538 14.581 1 T 1.560e+06 0.00e+00 a 0 QD1.85 H28.86 CD1.85 2 0.805 5.049 14.611 1 T 1.140e+06 0.00e+00 a 0 QD1.85 H27.86 CD1.85 3 0.801 3.541 14.550 1 T 1.370e+06 0.00e+00 a 0 QD1.85 Q16.86 CD1.85 4 0.803 3.178 14.462 1 T 9.020e+05 0.00e+00 a 0 QD1.85 Q14.86 CD1.85 5 0.530 5.534 17.504 1 T 3.250e+06 0.00e+00 a 0 QG2.85 H28.86 CG2.85 6 0.531 5.042 17.523 1 T 2.820e+06 0.00e+00 a 0 QG2.85 H27.86 CG2.85 7 0.529 3.171 17.557 1 T 1.770e+06 0.00e+00 a 0 QG2.85 Q14.86 CG2.85 8 0.549 3.170 21.785 1 T 2.630e+06 0.00e+00 a 0 QD2.89 Q12.86 CD2.89 9 1.281 3.181 21.294 1 T 4.420e+06 0.00e+00 a 0 QG2.90 Q12.86 CG2.90 11 0.906 3.456 23.210 1 T 3.020e+06 0.00e+00 a 0 QD1.151 Q19.86 CD1.151 12 0.907 3.669 23.147 1 T 1.640e+06 0.00e+00 a 0 QD1.151 Q17.86 CD1.151 14 0.985 3.458 25.389 1 T 5.250e+06 0.00e+00 a 0 QD2.151 Q19.86 CD2.151 15 0.984 3.179 25.334 1 T 7.810e+05 0.00e+00 a 0 QD2.151 Q12.86 CD2.151 16 0.985 3.670 25.414 1 T 3.730e+06 0.00e+00 a 0 QD2.151 Q17.86 CD2.151 17 -0.083 3.165 25.908 1 T 4.640e+06 0.00e+00 a 0 QD1.89 Q12.86 CD1.89 18 1.804 3.157 26.905 1 T 1.200e+06 0.00e+00 a 0 HG2.145 Q14.86 CG.145 19 1.934 3.156 26.942 1 T 1.480e+06 0.00e+00 a 0 HG3.145 Q14.86 CG.145 20 1.676 3.659 27.185 1 T 9.900e+05 0.00e+00 a 0 HG3.82 Q17.86 CG.82 21 1.664 3.540 27.043 1 T 9.180e+05 0.00e+00 a 0 HG3.82 Q16.86 CG.82 22 1.306 3.657 27.024 1 T 9.500e+05 0.00e+00 a 0 HG2.82 Q17.86 CG.82 23 1.293 3.463 27.237 1 T 7.280e+05 0.00e+00 a 0 HG2.82 Q19.86 CG.82 24 2.259 3.166 29.954 1 T 9.810e+05 0.00e+00 a 0 HB3.145 Q14.86 CB.145 26 2.150 3.159 30.064 1 T 9.370e+05 0.00e+00 a 0 HB2.145 Q14.86 CB.145 27 1.661 3.469 42.288 1 T 9.060e+05 0.00e+00 a 0 HB3.151 Q19.86 CB.151 30 3.190 3.482 43.272 1 T 3.710e+06 0.00e+00 a 0 QD.82 Q19.86 CD.82 31 3.189 3.658 43.289 1 T 3.960e+06 0.00e+00 a 0 QD.82 Q17.86 CD.82 33 3.192 5.057 43.279 1 T 6.520e+05 0.00e+00 a 0 QD.82 H27.86 CD.82 36 1.071 3.179 41.813 1 T 9.410e+05 0.00e+00 a 0 HB3.89 Q12.86 CB.89 45 0.532 3.566 17.481 1 T 2.300e+06 0.00e+00 a 0 QG2.85 Q16.86 CG2.85 47 1.693 3.167 18.044 1 T 8.930e+05 0.00e+00 a 0 QB.147 Q14.86 CB.147 50 0.830 3.167 41.929 1 T 6.160e+05 0.00e+00 a 0 HB2.89 Q12.86 CB.89 53 3.264 3.152 39.997 1 T 1.470e+06 0.00e+00 a 0 QB.148 Q14.86 CB.148 55 3.399 3.152 43.793 1 T 1.160e+06 0.00e+00 a 0 HD3.145 Q14.86 CD.145 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 18.023 ppm . . . 4.840 . . 34528 4 2 . . H 1 H . . 11.992 ppm . . . 4.840 . . 34528 4 3 . . C 13 C-aliphatic . . 69.994 ppm . . . 41.8 . . 34528 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 34528 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D filt. 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 1 7.284 3.662 133.953 1 T 2.280e+06 0.00e+00 a 0 QD.23 Q17.86 CD2.23 2 7.019 3.166 131.408 1 T 2.470e+06 0.00e+00 a 0 QD.148 Q12.86 CD1.148 5 7.005 3.646 131.209 1 T 1.510e+06 0.00e+00 a 0 QD.148 Q17.86 CD1.148 6 7.013 3.499 131.444 1 T 1.570e+06 0.00e+00 a 0 QD.148 Q19.86 CD1.148 8 6.944 3.487 118.167 1 T 2.750e+06 0.00e+00 a 0 QE.23 Q19.86 CE2.23 9 6.944 3.670 118.214 1 T 3.770e+06 0.00e+00 a 0 QE.23 Q17.86 CE2.23 10 7.278 5.526 133.992 1 T 7.200e+05 0.00e+00 a 0 QD.23 H28.86 CD2.23 11 6.945 5.538 118.310 1 T 5.660e+05 0.00e+00 a 0 QE.23 H28.86 CE2.23 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 18.023 ppm . . . 4.840 . . 34528 5 2 . . H 1 H . . 11.992 ppm . . . 4.840 . . 34528 5 3 . . C 13 C-aromatic . . 32.020 ppm . . . 127.0 . . 34528 5 stop_ save_