data_52912 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52912 _Entry.Title ; Backbone and sidechain ILV-methyl group chemical shift assignments for anticalin D6.2 bound to colchicine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-15 _Entry.Accession_date 2025-02-15 _Entry.Last_release_date 2025-02-17 _Entry.Original_release_date 2025-02-17 _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 _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 Mark Bostock . J. . 0000-0001-6717-5786 52912 2 Elena Jerschke . . . . 52912 3 Michael Sattler . . . 0000-0002-1594-0527 52912 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52912 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 452 52912 '15N chemical shifts' 129 52912 '1H chemical shifts' 279 52912 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 . . 2026-01-13 2025-02-15 update BMRB 'update entry citation' 52912 1 . . 2025-11-25 2025-02-15 original author 'original release' 52912 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52911 'Backbone and sidechain ILV-methyl group chemical shift assignments for apo anticalin D6.2' 52912 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52912 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41144873 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Quenching in an Engineered Lipocalin Protein Achieves High Affinity Binding to the Toxin Colchicine ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 64 _Citation.Journal_issue 50 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e202515950 _Citation.Page_last e202515950 _Citation.Year 2025 _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 Mark Bostock . J. . . 52912 1 2 Christopher Kolloff . . . . 52912 1 3 Elena Jerschke . . . . 52912 1 4 Sam Asami . . . . 52912 1 5 Arne Skerra . . . . 52912 1 6 Simon Olsson . . . . 52912 1 7 Michael Sattler . . . . 52912 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52912 _Assembly.ID 1 _Assembly.Name 'Anticalin D6.2+colchicine' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 21736 _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 'Anticalin D6.2' 1 $entity_1 . . yes native no no . . . 52912 1 2 colchicine 2 $entity_LOC . . no native no no . . . 52912 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Transport protein' 52912 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52912 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QDSTSDLIPAPPLSKVPLQQ NFQDNQFHGKWYVVGVAGNG FLREDKDPIKMAATIYELKE DKSYNVTFMKFPMKKCQYMT DTLVPGSQPGEFTLGNIKSE PGYTSWLVRVVSTNYNQHAM VFFKAVQQNREDFFITLYGR TKELTSELKENFIRFSKSLG LPENHIVFPVPIDQCIDGSA HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 186 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21336.22 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transport protein' 52912 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 . GLN . 52912 1 2 . ASP . 52912 1 3 . SER . 52912 1 4 . THR . 52912 1 5 . SER . 52912 1 6 . ASP . 52912 1 7 . LEU . 52912 1 8 . ILE . 52912 1 9 . PRO . 52912 1 10 . ALA . 52912 1 11 . PRO . 52912 1 12 . PRO . 52912 1 13 . LEU . 52912 1 14 . SER . 52912 1 15 . LYS . 52912 1 16 . VAL . 52912 1 17 . PRO . 52912 1 18 . LEU . 52912 1 19 . GLN . 52912 1 20 . GLN . 52912 1 21 . ASN . 52912 1 22 . PHE . 52912 1 23 . GLN . 52912 1 24 . ASP . 52912 1 25 . ASN . 52912 1 26 . GLN . 52912 1 27 . PHE . 52912 1 28 . HIS . 52912 1 29 . GLY . 52912 1 30 . LYS . 52912 1 31 . TRP . 52912 1 32 . TYR . 52912 1 33 . VAL . 52912 1 34 . VAL . 52912 1 35 . GLY . 52912 1 36 . VAL . 52912 1 37 . ALA . 52912 1 38 . GLY . 52912 1 39 . ASN . 52912 1 40 . GLY . 52912 1 41 . PHE . 52912 1 42 . LEU . 52912 1 43 . ARG . 52912 1 44 . GLU . 52912 1 45 . ASP . 52912 1 46 . LYS . 52912 1 47 . ASP . 52912 1 48 . PRO . 52912 1 49 . ILE . 52912 1 50 . LYS . 52912 1 51 . MET . 52912 1 52 . ALA . 52912 1 53 . ALA . 52912 1 54 . THR . 52912 1 55 . ILE . 52912 1 56 . TYR . 52912 1 57 . GLU . 52912 1 58 . LEU . 52912 1 59 . LYS . 52912 1 60 . GLU . 52912 1 61 . ASP . 52912 1 62 . LYS . 52912 1 63 . SER . 52912 1 64 . TYR . 52912 1 65 . ASN . 52912 1 66 . VAL . 52912 1 67 . THR . 52912 1 68 . PHE . 52912 1 69 . MET . 52912 1 70 . LYS . 52912 1 71 . PHE . 52912 1 72 . PRO . 52912 1 73 . MET . 52912 1 74 . LYS . 52912 1 75 . LYS . 52912 1 76 . CYS . 52912 1 77 . GLN . 52912 1 78 . TYR . 52912 1 79 . MET . 52912 1 80 . THR . 52912 1 81 . ASP . 52912 1 82 . THR . 52912 1 83 . LEU . 52912 1 84 . VAL . 52912 1 85 . PRO . 52912 1 86 . GLY . 52912 1 87 . SER . 52912 1 88 . GLN . 52912 1 89 . PRO . 52912 1 90 . GLY . 52912 1 91 . GLU . 52912 1 92 . PHE . 52912 1 93 . THR . 52912 1 94 . LEU . 52912 1 95 . GLY . 52912 1 96 . ASN . 52912 1 97 . ILE . 52912 1 98 . LYS . 52912 1 99 . SER . 52912 1 100 . GLU . 52912 1 101 . PRO . 52912 1 102 . GLY . 52912 1 103 . TYR . 52912 1 104 . THR . 52912 1 105 . SER . 52912 1 106 . TRP . 52912 1 107 . LEU . 52912 1 108 . VAL . 52912 1 109 . ARG . 52912 1 110 . VAL . 52912 1 111 . VAL . 52912 1 112 . SER . 52912 1 113 . THR . 52912 1 114 . ASN . 52912 1 115 . TYR . 52912 1 116 . ASN . 52912 1 117 . GLN . 52912 1 118 . HIS . 52912 1 119 . ALA . 52912 1 120 . MET . 52912 1 121 . VAL . 52912 1 122 . PHE . 52912 1 123 . PHE . 52912 1 124 . LYS . 52912 1 125 . ALA . 52912 1 126 . VAL . 52912 1 127 . GLN . 52912 1 128 . GLN . 52912 1 129 . ASN . 52912 1 130 . ARG . 52912 1 131 . GLU . 52912 1 132 . ASP . 52912 1 133 . PHE . 52912 1 134 . PHE . 52912 1 135 . ILE . 52912 1 136 . THR . 52912 1 137 . LEU . 52912 1 138 . TYR . 52912 1 139 . GLY . 52912 1 140 . ARG . 52912 1 141 . THR . 52912 1 142 . LYS . 52912 1 143 . GLU . 52912 1 144 . LEU . 52912 1 145 . THR . 52912 1 146 . SER . 52912 1 147 . GLU . 52912 1 148 . LEU . 52912 1 149 . LYS . 52912 1 150 . GLU . 52912 1 151 . ASN . 52912 1 152 . PHE . 52912 1 153 . ILE . 52912 1 154 . ARG . 52912 1 155 . PHE . 52912 1 156 . SER . 52912 1 157 . LYS . 52912 1 158 . SER . 52912 1 159 . LEU . 52912 1 160 . GLY . 52912 1 161 . LEU . 52912 1 162 . PRO . 52912 1 163 . GLU . 52912 1 164 . ASN . 52912 1 165 . HIS . 52912 1 166 . ILE . 52912 1 167 . VAL . 52912 1 168 . PHE . 52912 1 169 . PRO . 52912 1 170 . VAL . 52912 1 171 . PRO . 52912 1 172 . ILE . 52912 1 173 . ASP . 52912 1 174 . GLN . 52912 1 175 . CYS . 52912 1 176 . ILE . 52912 1 177 . ASP . 52912 1 178 . GLY . 52912 1 179 . SER . 52912 1 180 . ALA . 52912 1 181 . HIS . 52912 1 182 . HIS . 52912 1 183 . HIS . 52912 1 184 . HIS . 52912 1 185 . HIS . 52912 1 186 . HIS . 52912 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 . GLN 1 1 52912 1 . ASP 2 2 52912 1 . SER 3 3 52912 1 . THR 4 4 52912 1 . SER 5 5 52912 1 . ASP 6 6 52912 1 . LEU 7 7 52912 1 . ILE 8 8 52912 1 . PRO 9 9 52912 1 . ALA 10 10 52912 1 . PRO 11 11 52912 1 . PRO 12 12 52912 1 . LEU 13 13 52912 1 . SER 14 14 52912 1 . LYS 15 15 52912 1 . VAL 16 16 52912 1 . PRO 17 17 52912 1 . LEU 18 18 52912 1 . GLN 19 19 52912 1 . GLN 20 20 52912 1 . ASN 21 21 52912 1 . PHE 22 22 52912 1 . GLN 23 23 52912 1 . ASP 24 24 52912 1 . ASN 25 25 52912 1 . GLN 26 26 52912 1 . PHE 27 27 52912 1 . HIS 28 28 52912 1 . GLY 29 29 52912 1 . LYS 30 30 52912 1 . TRP 31 31 52912 1 . TYR 32 32 52912 1 . VAL 33 33 52912 1 . VAL 34 34 52912 1 . GLY 35 35 52912 1 . VAL 36 36 52912 1 . ALA 37 37 52912 1 . GLY 38 38 52912 1 . ASN 39 39 52912 1 . GLY 40 40 52912 1 . PHE 41 41 52912 1 . LEU 42 42 52912 1 . ARG 43 43 52912 1 . GLU 44 44 52912 1 . ASP 45 45 52912 1 . LYS 46 46 52912 1 . ASP 47 47 52912 1 . PRO 48 48 52912 1 . ILE 49 49 52912 1 . LYS 50 50 52912 1 . MET 51 51 52912 1 . ALA 52 52 52912 1 . ALA 53 53 52912 1 . THR 54 54 52912 1 . ILE 55 55 52912 1 . TYR 56 56 52912 1 . GLU 57 57 52912 1 . LEU 58 58 52912 1 . LYS 59 59 52912 1 . GLU 60 60 52912 1 . ASP 61 61 52912 1 . LYS 62 62 52912 1 . SER 63 63 52912 1 . TYR 64 64 52912 1 . ASN 65 65 52912 1 . VAL 66 66 52912 1 . THR 67 67 52912 1 . PHE 68 68 52912 1 . MET 69 69 52912 1 . LYS 70 70 52912 1 . PHE 71 71 52912 1 . PRO 72 72 52912 1 . MET 73 73 52912 1 . LYS 74 74 52912 1 . LYS 75 75 52912 1 . CYS 76 76 52912 1 . GLN 77 77 52912 1 . TYR 78 78 52912 1 . MET 79 79 52912 1 . THR 80 80 52912 1 . ASP 81 81 52912 1 . THR 82 82 52912 1 . LEU 83 83 52912 1 . VAL 84 84 52912 1 . PRO 85 85 52912 1 . GLY 86 86 52912 1 . SER 87 87 52912 1 . GLN 88 88 52912 1 . PRO 89 89 52912 1 . GLY 90 90 52912 1 . GLU 91 91 52912 1 . PHE 92 92 52912 1 . THR 93 93 52912 1 . LEU 94 94 52912 1 . GLY 95 95 52912 1 . ASN 96 96 52912 1 . ILE 97 97 52912 1 . LYS 98 98 52912 1 . SER 99 99 52912 1 . GLU 100 100 52912 1 . PRO 101 101 52912 1 . GLY 102 102 52912 1 . TYR 103 103 52912 1 . THR 104 104 52912 1 . SER 105 105 52912 1 . TRP 106 106 52912 1 . LEU 107 107 52912 1 . VAL 108 108 52912 1 . ARG 109 109 52912 1 . VAL 110 110 52912 1 . VAL 111 111 52912 1 . SER 112 112 52912 1 . THR 113 113 52912 1 . ASN 114 114 52912 1 . TYR 115 115 52912 1 . ASN 116 116 52912 1 . GLN 117 117 52912 1 . HIS 118 118 52912 1 . ALA 119 119 52912 1 . MET 120 120 52912 1 . VAL 121 121 52912 1 . PHE 122 122 52912 1 . PHE 123 123 52912 1 . LYS 124 124 52912 1 . ALA 125 125 52912 1 . VAL 126 126 52912 1 . GLN 127 127 52912 1 . GLN 128 128 52912 1 . ASN 129 129 52912 1 . ARG 130 130 52912 1 . GLU 131 131 52912 1 . ASP 132 132 52912 1 . PHE 133 133 52912 1 . PHE 134 134 52912 1 . ILE 135 135 52912 1 . THR 136 136 52912 1 . LEU 137 137 52912 1 . TYR 138 138 52912 1 . GLY 139 139 52912 1 . ARG 140 140 52912 1 . THR 141 141 52912 1 . LYS 142 142 52912 1 . GLU 143 143 52912 1 . LEU 144 144 52912 1 . THR 145 145 52912 1 . SER 146 146 52912 1 . GLU 147 147 52912 1 . LEU 148 148 52912 1 . LYS 149 149 52912 1 . GLU 150 150 52912 1 . ASN 151 151 52912 1 . PHE 152 152 52912 1 . ILE 153 153 52912 1 . ARG 154 154 52912 1 . PHE 155 155 52912 1 . SER 156 156 52912 1 . LYS 157 157 52912 1 . SER 158 158 52912 1 . LEU 159 159 52912 1 . GLY 160 160 52912 1 . LEU 161 161 52912 1 . PRO 162 162 52912 1 . GLU 163 163 52912 1 . ASN 164 164 52912 1 . HIS 165 165 52912 1 . ILE 166 166 52912 1 . VAL 167 167 52912 1 . PHE 168 168 52912 1 . PRO 169 169 52912 1 . VAL 170 170 52912 1 . PRO 171 171 52912 1 . ILE 172 172 52912 1 . ASP 173 173 52912 1 . GLN 174 174 52912 1 . CYS 175 175 52912 1 . ILE 176 176 52912 1 . ASP 177 177 52912 1 . GLY 178 178 52912 1 . SER 179 179 52912 1 . ALA 180 180 52912 1 . HIS 181 181 52912 1 . HIS 182 182 52912 1 . HIS 183 183 52912 1 . HIS 184 184 52912 1 . HIS 185 185 52912 1 . HIS 186 186 52912 1 stop_ save_ save_entity_LOC _Entity.Sf_category entity _Entity.Sf_framecode entity_LOC _Entity.Entry_ID 52912 _Entity.ID 2 _Entity.BMRB_code LOC _Entity.Name entity_LOC _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 LOC _Entity.Nonpolymer_comp_label $chem_comp_LOC _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 399.437 _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 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide BMRB 52912 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide BMRB 52912 2 LOC 'Three letter code' 52912 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 LOC $chem_comp_LOC 52912 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52912 _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 . . . . . . . . . . . 'LCN2, HNL, NGAL' 'Produced by directed evolution.' 52912 1 2 2 $entity_LOC . 45005 organism . 'Colchicum autumnale' 'Colchicum autumnale' . . Eukaryota Viridiplantae Colchicum autumnale . . . . . . . . . . . . . 52912 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52912 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Origami B . plasmid . . pASK75-T7RBS2 . . . 52912 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LOC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LOC _Chem_comp.Entry_ID 52912 _Chem_comp.ID LOC _Chem_comp.Provenance PDB _Chem_comp.Name N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LOC _Chem_comp.PDB_code LOC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LOC _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _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 COLCHICINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C22 H25 N O6' _Chem_comp.Formula_weight 399.437 _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 3E22 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES 'OpenEye OEToolkits' 1.5.0 52912 LOC CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52912 LOC COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O SMILES_CANONICAL CACTVS 3.341 52912 LOC COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O SMILES CACTVS 3.341 52912 LOC IAKHMKGGTNLKSZ-INIZCTEOSA-N InChIKey InChI 1.03 52912 LOC ; InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 ; InChI InChI 1.03 52912 LOC O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)C SMILES ACDLabs 10.04 52912 LOC 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 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide 'SYSTEMATIC NAME' ACDLabs 10.04 52912 LOC N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52912 LOC 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 O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 255.874 . 10.297 . 24.480 . -1.225 2.491 -2.254 1 . 52912 LOC C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 255.335 . 10.433 . 25.556 . -1.831 3.157 -1.442 2 . 52912 LOC C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 254.241 . 11.442 . 25.683 . -2.839 4.177 -1.905 3 . 52912 LOC N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 255.588 . 9.774 . 26.683 . -1.608 2.980 -0.124 4 . 52912 LOC C11 C11 C11 C11 . C . . S 0 . . . 1 N N . . . . 256.619 . 8.760 . 26.905 . -0.632 1.985 0.326 5 . 52912 LOC C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 256.353 . 7.392 . 26.374 . -1.307 0.631 0.402 6 . 52912 LOC C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . 255.048 . 7.098 . 25.983 . -2.649 0.637 0.478 7 . 52912 LOC C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 256.719 . 8.622 . 28.422 . -0.076 2.411 1.670 8 . 52912 LOC C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 257.684 . 7.537 . 28.921 . 0.661 1.261 2.350 9 . 52912 LOC C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 258.933 . 7.475 . 28.080 . 1.539 0.557 1.347 10 . 52912 LOC C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 260.179 . 7.877 . 28.525 . 2.902 0.767 1.352 11 . 52912 LOC C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 261.321 . 7.802 . 27.717 . 3.711 0.109 0.433 12 . 52912 LOC C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 261.210 . 7.311 . 26.423 . 3.153 -0.764 -0.495 13 . 52912 LOC C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 259.963 . 6.897 . 25.950 . 1.780 -0.977 -0.508 14 . 52912 LOC O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 259.886 . 6.425 . 24.683 . 1.227 -1.829 -1.411 15 . 52912 LOC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 259.734 . 7.375 . 23.620 . 0.927 -1.298 -2.703 16 . 52912 LOC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 262.337 . 7.228 . 25.623 . 3.951 -1.408 -1.389 17 . 52912 LOC C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 263.157 . 6.052 . 25.576 . 4.478 -2.676 -0.993 18 . 52912 LOC O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 262.514 . 8.256 . 28.261 . 5.053 0.320 0.441 19 . 52912 LOC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 263.832 . 7.733 . 28.101 . 5.562 1.229 1.419 20 . 52912 LOC C22 C22 C22 C22 . C . . N 0 . . . 1 Y N . . . . 258.819 . 6.958 . 26.731 . 0.973 -0.307 0.416 21 . 52912 LOC C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 257.429 . 6.550 . 26.340 . -0.506 -0.512 0.390 22 . 52912 LOC C20 C20 C20 C20 . C . . N 0 . . . 1 N N . . . . 257.084 . 5.436 . 25.966 . -0.948 -1.810 0.361 23 . 52912 LOC C19 C19 C19 C19 . C . . N 0 . . . 1 N N . . . . 256.268 . 4.743 . 25.550 . -2.179 -2.356 0.378 24 . 52912 LOC C17 C17 C17 C17 . C . . N 0 . . . 1 N N . . . . 255.119 . 4.599 . 25.178 . -3.386 -1.735 0.459 25 . 52912 LOC C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . 254.396 . 5.858 . 25.389 . -3.582 -0.360 0.535 26 . 52912 LOC O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 253.227 . 5.906 . 25.046 . -4.742 0.004 0.670 27 . 52912 LOC O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 254.564 . 3.420 . 24.587 . -4.490 -2.521 0.467 28 . 52912 LOC C18 C18 C18 C18 . C . . N 0 . . . 1 N N . . . . 254.283 . 3.529 . 23.204 . -4.282 -3.932 0.389 29 . 52912 LOC H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 254.092 . 11.690 . 26.744 . -2.886 4.173 -2.994 30 . 52912 LOC H13A H13A H13A H13A . H . . N 0 . . . 0 N N . . . . 254.515 . 12.352 . 25.129 . -3.820 3.929 -1.499 31 . 52912 LOC H13B H13B H13B H13B . H . . N 0 . . . 0 N N . . . . 253.310 . 11.027 . 25.269 . -2.542 5.166 -1.558 32 . 52912 LOC HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 255.008 . 9.997 . 27.467 . -2.093 3.513 0.525 33 . 52912 LOC H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 257.517 . 9.105 . 26.371 . 0.184 1.936 -0.395 34 . 52912 LOC H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 254.360 . 7.917 . 26.132 . -3.076 1.629 0.499 35 . 52912 LOC H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 257.069 . 9.586 . 28.821 . 0.615 3.242 1.524 36 . 52912 LOC H10A H10A H10A H10A . H . . N 0 . . . 0 N N . . . . 255.718 . 8.327 . 28.770 . -0.896 2.738 2.309 37 . 52912 LOC H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 257.967 . 7.766 . 29.959 . 1.277 1.652 3.159 38 . 52912 LOC H9A H9A H9A H9A . H . . N 0 . . . 1 N N . . . . 257.174 . 6.565 . 28.854 . -0.064 0.555 2.755 39 . 52912 LOC H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 260.275 . 8.262 . 29.530 . 3.342 1.443 2.071 40 . 52912 LOC H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 259.695 . 8.391 . 24.039 . 0.285 -0.424 -2.597 41 . 52912 LOC H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 260.588 . 7.295 . 22.932 . 1.852 -1.012 -3.202 42 . 52912 LOC H2B H2B H2B H2B . H . . N 0 . . . 1 N N . . . . 258.802 . 7.168 . 23.074 . 0.413 -2.055 -3.296 43 . 52912 LOC H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 263.367 . 5.792 . 24.528 . 5.025 -3.118 -1.825 44 . 52912 LOC H4A H4A H4A H4A . H . . N 0 . . . 1 N N . . . . 264.103 . 6.244 . 26.103 . 5.150 -2.542 -0.146 45 . 52912 LOC H4B H4B H4B H4B . H . . N 0 . . . 1 N N . . . . 262.629 . 5.218 . 26.061 . 3.659 -3.336 -0.706 46 . 52912 LOC H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 264.046 . 7.598 . 27.030 . 5.317 0.863 2.417 47 . 52912 LOC H6A H6A H6A H6A . H . . N 0 . . . 1 N N . . . . 264.560 . 8.434 . 28.535 . 6.644 1.306 1.316 48 . 52912 LOC H6B H6B H6B H6B . H . . N 0 . . . 1 N N . . . . 263.906 . 6.763 . 28.614 . 5.112 2.210 1.272 49 . 52912 LOC H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 257.958 . 4.812 . 26.082 . -0.152 -2.538 0.316 50 . 52912 LOC H19 H19 H19 H19 . H . . N 0 . . . 1 N N . . . . 256.735 . 3.776 . 25.438 . -2.212 -3.434 0.319 51 . 52912 LOC H18 H18 H18 H18 . H . . N 0 . . . 1 N N . . . . 253.194 . 3.557 . 23.052 . -3.758 -4.172 -0.537 52 . 52912 LOC H18A H18A H18A H18A . H . . N 0 . . . 0 N N . . . . 254.732 . 4.453 . 22.810 . -3.684 -4.259 1.240 53 . 52912 LOC H18B H18B H18B H18B . H . . N 0 . . . 0 N N . . . . 254.705 . 2.662 . 22.675 . -5.245 -4.443 0.404 54 . 52912 LOC 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 . DOUB O4 C12 N N 1 . 52912 LOC 2 . SING C12 C13 N N 2 . 52912 LOC 3 . SING C12 N1 N N 3 . 52912 LOC 4 . SING N1 C11 N N 4 . 52912 LOC 5 . SING C11 C14 N N 5 . 52912 LOC 6 . SING C11 C10 N N 6 . 52912 LOC 7 . DOUB C14 C15 N N 7 . 52912 LOC 8 . SING C14 C21 N N 8 . 52912 LOC 9 . SING C15 C16 N N 9 . 52912 LOC 10 . SING C10 C9 N N 10 . 52912 LOC 11 . SING C9 C8 N N 11 . 52912 LOC 12 . DOUB C8 C7 Y N 12 . 52912 LOC 13 . SING C8 C22 Y N 13 . 52912 LOC 14 . SING C7 C5 Y N 14 . 52912 LOC 15 . DOUB C5 C3 Y N 15 . 52912 LOC 16 . SING C5 O3 N N 16 . 52912 LOC 17 . SING C3 C1 Y N 17 . 52912 LOC 18 . SING C3 O2 N N 18 . 52912 LOC 19 . SING C1 O1 N N 19 . 52912 LOC 20 . DOUB C1 C22 Y N 20 . 52912 LOC 21 . SING O1 C2 N N 21 . 52912 LOC 22 . SING O2 C4 N N 22 . 52912 LOC 23 . SING O3 C6 N N 23 . 52912 LOC 24 . SING C22 C21 N N 24 . 52912 LOC 25 . DOUB C21 C20 N N 25 . 52912 LOC 26 . SING C20 C19 N N 26 . 52912 LOC 27 . DOUB C19 C17 N N 27 . 52912 LOC 28 . SING C17 C16 N N 28 . 52912 LOC 29 . SING C17 O6 N N 29 . 52912 LOC 30 . DOUB C16 O5 N N 30 . 52912 LOC 31 . SING O6 C18 N N 31 . 52912 LOC 32 . SING C13 H13 N N 32 . 52912 LOC 33 . SING C13 H13A N N 33 . 52912 LOC 34 . SING C13 H13B N N 34 . 52912 LOC 35 . SING N1 HN1 N N 35 . 52912 LOC 36 . SING C11 H11 N N 36 . 52912 LOC 37 . SING C15 H15 N N 37 . 52912 LOC 38 . SING C10 H10 N N 38 . 52912 LOC 39 . SING C10 H10A N N 39 . 52912 LOC 40 . SING C9 H9 N N 40 . 52912 LOC 41 . SING C9 H9A N N 41 . 52912 LOC 42 . SING C7 H7 N N 42 . 52912 LOC 43 . SING C2 H2 N N 43 . 52912 LOC 44 . SING C2 H2A N N 44 . 52912 LOC 45 . SING C2 H2B N N 45 . 52912 LOC 46 . SING C4 H4 N N 46 . 52912 LOC 47 . SING C4 H4A N N 47 . 52912 LOC 48 . SING C4 H4B N N 48 . 52912 LOC 49 . SING C6 H6 N N 49 . 52912 LOC 50 . SING C6 H6A N N 50 . 52912 LOC 51 . SING C6 H6B N N 51 . 52912 LOC 52 . SING C20 H20 N N 52 . 52912 LOC 53 . SING C19 H19 N N 53 . 52912 LOC 54 . SING C18 H18 N N 54 . 52912 LOC 55 . SING C18 H18A N N 55 . 52912 LOC 56 . SING C18 H18B N N 56 . 52912 LOC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52912 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Anticalin D6.2' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52912 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52912 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52912 1 4 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 52912 1 5 Colchicine 'natural abundance' . . . . . . 1 . . mM . . . . 52912 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52912 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Anticalin D6.2' '[U-2H; U-100% 15N; 99% 1HD-13CD-Ile,Leu; 99% 1HG-13CG-Val]' . . 1 $entity_1 . . 1 . . mM . . . . 52912 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52912 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52912 2 4 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 52912 2 5 Colchicine 'natural abundance' . . . . . . 1 . . mM . . . . 52912 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 52912 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 52912 1 pressure 1 . atm 52912 1 temperature 298 . K 52912 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52912 _Software.ID 1 _Software.Type . _Software.Name AZARA _Software.Version 2.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52912 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52912 _Software.ID 2 _Software.Type . _Software.Name 'Cambridge CS' _Software.Version 2.8 _Software.DOI . _Software.Details 'NUS reconstruction' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52912 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52912 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5 pl7' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52912 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52912 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52912 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 52912 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52912 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 1 4 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 1 5 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 1 6 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 1 7 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 1 8 '2D 1H-13C HMQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52912 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 52912 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_ref_set_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 52912 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 52912 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 52912 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 52912 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Backbone_assignments _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52912 1 2 '3D HNCA' . . . 52912 1 3 '3D HNCACB' . . . 52912 1 4 '3D HN(CO)CA' . . . 52912 1 5 '3D CBCA(CO)NH' . . . 52912 1 6 '3D HNCO' . . . 52912 1 7 '3D HN(CA)CO' . . . 52912 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 52912 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 GLN C C 13 175.168 0.000 . 1 . . . . . 1 GLN C . 52912 1 2 . 1 . 1 1 1 GLN CA C 13 56.028 0.000 . 1 . . . . . 1 GLN CA . 52912 1 3 . 1 . 1 1 1 GLN CB C 13 29.567 0.000 . 1 . . . . . 1 GLN CB . 52912 1 4 . 1 . 1 2 2 ASP H H 1 8.559 0.001 . 1 . . . . . 2 ASP H . 52912 1 5 . 1 . 1 2 2 ASP C C 13 176.329 0.001 . 1 . . . . . 2 ASP C . 52912 1 6 . 1 . 1 2 2 ASP CA C 13 54.415 0.001 . 1 . . . . . 2 ASP CA . 52912 1 7 . 1 . 1 2 2 ASP CB C 13 41.349 0.032 . 1 . . . . . 2 ASP CB . 52912 1 8 . 1 . 1 2 2 ASP N N 15 122.582 0.018 . 1 . . . . . 2 ASP N . 52912 1 9 . 1 . 1 3 3 SER H H 1 8.441 0.001 . 1 . . . . . 3 SER H . 52912 1 10 . 1 . 1 3 3 SER C C 13 175.093 0.000 . 1 . . . . . 3 SER C . 52912 1 11 . 1 . 1 3 3 SER CA C 13 58.569 0.007 . 1 . . . . . 3 SER CA . 52912 1 12 . 1 . 1 3 3 SER CB C 13 63.874 0.068 . 1 . . . . . 3 SER CB . 52912 1 13 . 1 . 1 3 3 SER N N 15 116.454 0.010 . 1 . . . . . 3 SER N . 52912 1 14 . 1 . 1 4 4 THR H H 1 8.356 0.001 . 1 . . . . . 4 THR H . 52912 1 15 . 1 . 1 4 4 THR C C 13 174.906 0.010 . 1 . . . . . 4 THR C . 52912 1 16 . 1 . 1 4 4 THR CA C 13 62.296 0.020 . 1 . . . . . 4 THR CA . 52912 1 17 . 1 . 1 4 4 THR CB C 13 69.722 0.012 . 1 . . . . . 4 THR CB . 52912 1 18 . 1 . 1 4 4 THR N N 15 115.497 0.007 . 1 . . . . . 4 THR N . 52912 1 19 . 1 . 1 5 5 SER H H 1 8.266 0.001 . 1 . . . . . 5 SER H . 52912 1 20 . 1 . 1 5 5 SER C C 13 174.118 0.001 . 1 . . . . . 5 SER C . 52912 1 21 . 1 . 1 5 5 SER CA C 13 58.602 0.009 . 1 . . . . . 5 SER CA . 52912 1 22 . 1 . 1 5 5 SER CB C 13 64.014 0.077 . 1 . . . . . 5 SER CB . 52912 1 23 . 1 . 1 5 5 SER N N 15 117.622 0.010 . 1 . . . . . 5 SER N . 52912 1 24 . 1 . 1 6 6 ASP H H 1 8.323 0.001 . 1 . . . . . 6 ASP H . 52912 1 25 . 1 . 1 6 6 ASP C C 13 175.650 0.003 . 1 . . . . . 6 ASP C . 52912 1 26 . 1 . 1 6 6 ASP CA C 13 54.334 0.001 . 1 . . . . . 6 ASP CA . 52912 1 27 . 1 . 1 6 6 ASP CB C 13 41.098 0.035 . 1 . . . . . 6 ASP CB . 52912 1 28 . 1 . 1 6 6 ASP N N 15 122.320 0.011 . 1 . . . . . 6 ASP N . 52912 1 29 . 1 . 1 7 7 LEU H H 1 8.017 0.001 . 1 . . . . . 7 LEU H . 52912 1 30 . 1 . 1 7 7 LEU C C 13 176.888 0.007 . 1 . . . . . 7 LEU C . 52912 1 31 . 1 . 1 7 7 LEU CA C 13 54.930 0.021 . 1 . . . . . 7 LEU CA . 52912 1 32 . 1 . 1 7 7 LEU CB C 13 42.515 0.042 . 1 . . . . . 7 LEU CB . 52912 1 33 . 1 . 1 7 7 LEU N N 15 122.108 0.005 . 1 . . . . . 7 LEU N . 52912 1 34 . 1 . 1 8 8 ILE H H 1 8.598 0.003 . 1 . . . . . 8 ILE H . 52912 1 35 . 1 . 1 8 8 ILE C C 13 173.984 0.000 . 1 . . . . . 8 ILE C . 52912 1 36 . 1 . 1 8 8 ILE CA C 13 58.517 0.000 . 1 . . . . . 8 ILE CA . 52912 1 37 . 1 . 1 8 8 ILE CB C 13 39.147 0.000 . 1 . . . . . 8 ILE CB . 52912 1 38 . 1 . 1 8 8 ILE N N 15 126.930 0.025 . 1 . . . . . 8 ILE N . 52912 1 39 . 1 . 1 9 9 PRO C C 13 175.574 0.000 . 1 . . . . . 9 PRO C . 52912 1 40 . 1 . 1 9 9 PRO CA C 13 62.413 0.000 . 1 . . . . . 9 PRO CA . 52912 1 41 . 1 . 1 9 9 PRO CB C 13 32.304 0.000 . 1 . . . . . 9 PRO CB . 52912 1 42 . 1 . 1 10 10 ALA H H 1 8.750 0.001 . 1 . . . . . 10 ALA H . 52912 1 43 . 1 . 1 10 10 ALA C C 13 175.516 0.000 . 1 . . . . . 10 ALA C . 52912 1 44 . 1 . 1 10 10 ALA CA C 13 50.263 0.000 . 1 . . . . . 10 ALA CA . 52912 1 45 . 1 . 1 10 10 ALA CB C 13 16.744 0.000 . 1 . . . . . 10 ALA CB . 52912 1 46 . 1 . 1 10 10 ALA N N 15 122.830 0.019 . 1 . . . . . 10 ALA N . 52912 1 47 . 1 . 1 12 12 PRO C C 13 177.981 0.000 . 1 . . . . . 12 PRO C . 52912 1 48 . 1 . 1 12 12 PRO CA C 13 61.990 0.000 . 1 . . . . . 12 PRO CA . 52912 1 49 . 1 . 1 12 12 PRO CB C 13 31.488 0.000 . 1 . . . . . 12 PRO CB . 52912 1 50 . 1 . 1 13 13 LEU H H 1 8.510 0.001 . 1 . . . . . 13 LEU H . 52912 1 51 . 1 . 1 13 13 LEU C C 13 178.487 0.021 . 1 . . . . . 13 LEU C . 52912 1 52 . 1 . 1 13 13 LEU CA C 13 57.054 0.000 . 1 . . . . . 13 LEU CA . 52912 1 53 . 1 . 1 13 13 LEU CB C 13 40.532 0.043 . 1 . . . . . 13 LEU CB . 52912 1 54 . 1 . 1 13 13 LEU N N 15 122.398 0.012 . 1 . . . . . 13 LEU N . 52912 1 55 . 1 . 1 14 14 SER H H 1 7.841 0.001 . 1 . . . . . 14 SER H . 52912 1 56 . 1 . 1 14 14 SER C C 13 176.015 0.000 . 1 . . . . . 14 SER C . 52912 1 57 . 1 . 1 14 14 SER CA C 13 59.811 0.009 . 1 . . . . . 14 SER CA . 52912 1 58 . 1 . 1 14 14 SER CB C 13 62.053 0.061 . 1 . . . . . 14 SER CB . 52912 1 59 . 1 . 1 14 14 SER N N 15 111.850 0.008 . 1 . . . . . 14 SER N . 52912 1 60 . 1 . 1 15 15 LYS H H 1 7.497 0.001 . 1 . . . . . 15 LYS H . 52912 1 61 . 1 . 1 15 15 LYS C C 13 174.594 0.002 . 1 . . . . . 15 LYS C . 52912 1 62 . 1 . 1 15 15 LYS CA C 13 56.097 0.002 . 1 . . . . . 15 LYS CA . 52912 1 63 . 1 . 1 15 15 LYS CB C 13 33.002 0.045 . 1 . . . . . 15 LYS CB . 52912 1 64 . 1 . 1 15 15 LYS N N 15 120.163 0.045 . 1 . . . . . 15 LYS N . 52912 1 65 . 1 . 1 16 16 VAL H H 1 7.443 0.001 . 1 . . . . . 16 VAL H . 52912 1 66 . 1 . 1 16 16 VAL C C 13 172.664 0.000 . 1 . . . . . 16 VAL C . 52912 1 67 . 1 . 1 16 16 VAL CA C 13 59.681 0.000 . 1 . . . . . 16 VAL CA . 52912 1 68 . 1 . 1 16 16 VAL CB C 13 31.696 0.000 . 1 . . . . . 16 VAL CB . 52912 1 69 . 1 . 1 16 16 VAL N N 15 120.229 0.009 . 1 . . . . . 16 VAL N . 52912 1 70 . 1 . 1 17 17 PRO CA C 13 62.957 0.000 . 1 . . . . . 17 PRO CA . 52912 1 71 . 1 . 1 17 17 PRO CB C 13 32.386 0.000 . 1 . . . . . 17 PRO CB . 52912 1 72 . 1 . 1 18 18 LEU H H 1 7.410 0.004 . 1 . . . . . 18 LEU H . 52912 1 73 . 1 . 1 18 18 LEU C C 13 177.292 0.011 . 1 . . . . . 18 LEU C . 52912 1 74 . 1 . 1 18 18 LEU CA C 13 52.241 0.018 . 1 . . . . . 18 LEU CA . 52912 1 75 . 1 . 1 18 18 LEU CB C 13 46.203 0.063 . 1 . . . . . 18 LEU CB . 52912 1 76 . 1 . 1 18 18 LEU N N 15 116.744 0.055 . 1 . . . . . 18 LEU N . 52912 1 77 . 1 . 1 19 19 GLN H H 1 8.550 0.001 . 1 . . . . . 19 GLN H . 52912 1 78 . 1 . 1 19 19 GLN C C 13 174.838 0.016 . 1 . . . . . 19 GLN C . 52912 1 79 . 1 . 1 19 19 GLN CA C 13 55.620 0.004 . 1 . . . . . 19 GLN CA . 52912 1 80 . 1 . 1 19 19 GLN CB C 13 28.704 0.050 . 1 . . . . . 19 GLN CB . 52912 1 81 . 1 . 1 19 19 GLN N N 15 127.239 0.012 . 1 . . . . . 19 GLN N . 52912 1 82 . 1 . 1 20 20 GLN H H 1 8.900 0.001 . 1 . . . . . 20 GLN H . 52912 1 83 . 1 . 1 20 20 GLN C C 13 176.722 0.002 . 1 . . . . . 20 GLN C . 52912 1 84 . 1 . 1 20 20 GLN CA C 13 56.380 0.003 . 1 . . . . . 20 GLN CA . 52912 1 85 . 1 . 1 20 20 GLN CB C 13 29.153 0.057 . 1 . . . . . 20 GLN CB . 52912 1 86 . 1 . 1 20 20 GLN N N 15 129.988 0.010 . 1 . . . . . 20 GLN N . 52912 1 87 . 1 . 1 21 21 ASN H H 1 9.190 0.001 . 1 . . . . . 21 ASN H . 52912 1 88 . 1 . 1 21 21 ASN C C 13 175.111 0.005 . 1 . . . . . 21 ASN C . 52912 1 89 . 1 . 1 21 21 ASN CA C 13 53.669 0.002 . 1 . . . . . 21 ASN CA . 52912 1 90 . 1 . 1 21 21 ASN CB C 13 37.409 0.033 . 1 . . . . . 21 ASN CB . 52912 1 91 . 1 . 1 21 21 ASN N N 15 120.244 0.027 . 1 . . . . . 21 ASN N . 52912 1 92 . 1 . 1 22 22 PHE H H 1 7.956 0.001 . 1 . . . . . 22 PHE H . 52912 1 93 . 1 . 1 22 22 PHE C C 13 175.620 0.006 . 1 . . . . . 22 PHE C . 52912 1 94 . 1 . 1 22 22 PHE CA C 13 59.981 0.012 . 1 . . . . . 22 PHE CA . 52912 1 95 . 1 . 1 22 22 PHE CB C 13 39.594 0.033 . 1 . . . . . 22 PHE CB . 52912 1 96 . 1 . 1 22 22 PHE N N 15 117.798 0.009 . 1 . . . . . 22 PHE N . 52912 1 97 . 1 . 1 23 23 GLN H H 1 7.392 0.001 . 1 . . . . . 23 GLN H . 52912 1 98 . 1 . 1 23 23 GLN C C 13 174.206 0.004 . 1 . . . . . 23 GLN C . 52912 1 99 . 1 . 1 23 23 GLN CA C 13 52.790 0.028 . 1 . . . . . 23 GLN CA . 52912 1 100 . 1 . 1 23 23 GLN CB C 13 29.498 0.007 . 1 . . . . . 23 GLN CB . 52912 1 101 . 1 . 1 23 23 GLN N N 15 127.614 0.044 . 1 . . . . . 23 GLN N . 52912 1 102 . 1 . 1 24 24 ASP H H 1 8.564 0.002 . 1 . . . . . 24 ASP H . 52912 1 103 . 1 . 1 24 24 ASP C C 13 179.289 0.003 . 1 . . . . . 24 ASP C . 52912 1 104 . 1 . 1 24 24 ASP CA C 13 57.182 0.010 . 1 . . . . . 24 ASP CA . 52912 1 105 . 1 . 1 24 24 ASP CB C 13 39.951 0.046 . 1 . . . . . 24 ASP CB . 52912 1 106 . 1 . 1 24 24 ASP N N 15 126.645 0.039 . 1 . . . . . 24 ASP N . 52912 1 107 . 1 . 1 25 25 ASN H H 1 8.856 0.001 . 1 . . . . . 25 ASN H . 52912 1 108 . 1 . 1 25 25 ASN C C 13 175.707 0.012 . 1 . . . . . 25 ASN C . 52912 1 109 . 1 . 1 25 25 ASN CA C 13 55.275 0.009 . 1 . . . . . 25 ASN CA . 52912 1 110 . 1 . 1 25 25 ASN CB C 13 37.077 0.071 . 1 . . . . . 25 ASN CB . 52912 1 111 . 1 . 1 25 25 ASN N N 15 117.026 0.017 . 1 . . . . . 25 ASN N . 52912 1 112 . 1 . 1 26 26 GLN H H 1 6.983 0.002 . 1 . . . . . 26 GLN H . 52912 1 113 . 1 . 1 26 26 GLN C C 13 175.984 0.055 . 1 . . . . . 26 GLN C . 52912 1 114 . 1 . 1 26 26 GLN CA C 13 55.941 0.000 . 1 . . . . . 26 GLN CA . 52912 1 115 . 1 . 1 26 26 GLN CB C 13 29.520 0.035 . 1 . . . . . 26 GLN CB . 52912 1 116 . 1 . 1 26 26 GLN N N 15 115.071 0.009 . 1 . . . . . 26 GLN N . 52912 1 117 . 1 . 1 27 27 PHE H H 1 7.697 0.002 . 1 . . . . . 27 PHE H . 52912 1 118 . 1 . 1 27 27 PHE C C 13 173.050 0.005 . 1 . . . . . 27 PHE C . 52912 1 119 . 1 . 1 27 27 PHE CA C 13 60.090 0.008 . 1 . . . . . 27 PHE CA . 52912 1 120 . 1 . 1 27 27 PHE CB C 13 42.440 0.056 . 1 . . . . . 27 PHE CB . 52912 1 121 . 1 . 1 27 27 PHE N N 15 120.938 0.024 . 1 . . . . . 27 PHE N . 52912 1 122 . 1 . 1 28 28 HIS H H 1 7.059 0.001 . 1 . . . . . 28 HIS H . 52912 1 123 . 1 . 1 28 28 HIS C C 13 174.511 0.006 . 1 . . . . . 28 HIS C . 52912 1 124 . 1 . 1 28 28 HIS CA C 13 56.704 0.013 . 1 . . . . . 28 HIS CA . 52912 1 125 . 1 . 1 28 28 HIS CB C 13 32.919 0.008 . 1 . . . . . 28 HIS CB . 52912 1 126 . 1 . 1 28 28 HIS N N 15 112.118 0.019 . 1 . . . . . 28 HIS N . 52912 1 127 . 1 . 1 29 29 GLY H H 1 9.546 0.001 . 1 . . . . . 29 GLY H . 52912 1 128 . 1 . 1 29 29 GLY C C 13 171.974 0.000 . 1 . . . . . 29 GLY C . 52912 1 129 . 1 . 1 29 29 GLY CA C 13 43.839 0.017 . 1 . . . . . 29 GLY CA . 52912 1 130 . 1 . 1 29 29 GLY N N 15 112.776 0.004 . 1 . . . . . 29 GLY N . 52912 1 131 . 1 . 1 30 30 LYS H H 1 8.470 0.002 . 1 . . . . . 30 LYS H . 52912 1 132 . 1 . 1 30 30 LYS CA C 13 56.570 0.000 . 1 . . . . . 30 LYS CA . 52912 1 133 . 1 . 1 30 30 LYS CB C 13 33.032 0.000 . 1 . . . . . 30 LYS CB . 52912 1 134 . 1 . 1 30 30 LYS N N 15 122.143 0.022 . 1 . . . . . 30 LYS N . 52912 1 135 . 1 . 1 35 35 GLY H H 1 8.158 0.000 . 1 . . . . . 35 GLY H . 52912 1 136 . 1 . 1 35 35 GLY N N 15 107.340 0.000 . 1 . . . . . 35 GLY N . 52912 1 137 . 1 . 1 36 36 VAL H H 1 9.226 0.013 . 1 . . . . . 36 VAL H . 52912 1 138 . 1 . 1 36 36 VAL C C 13 171.459 0.020 . 1 . . . . . 36 VAL C . 52912 1 139 . 1 . 1 36 36 VAL CA C 13 60.691 0.037 . 1 . . . . . 36 VAL CA . 52912 1 140 . 1 . 1 36 36 VAL CB C 13 34.255 0.068 . 1 . . . . . 36 VAL CB . 52912 1 141 . 1 . 1 36 36 VAL N N 15 121.092 0.063 . 1 . . . . . 36 VAL N . 52912 1 142 . 1 . 1 37 37 ALA H H 1 8.944 0.001 . 1 . . . . . 37 ALA H . 52912 1 143 . 1 . 1 37 37 ALA C C 13 176.509 0.012 . 1 . . . . . 37 ALA C . 52912 1 144 . 1 . 1 37 37 ALA CA C 13 49.762 0.009 . 1 . . . . . 37 ALA CA . 52912 1 145 . 1 . 1 37 37 ALA CB C 13 25.173 0.080 . 1 . . . . . 37 ALA CB . 52912 1 146 . 1 . 1 37 37 ALA N N 15 127.196 0.022 . 1 . . . . . 37 ALA N . 52912 1 147 . 1 . 1 38 38 GLY H H 1 8.395 0.003 . 1 . . . . . 38 GLY H . 52912 1 148 . 1 . 1 38 38 GLY CA C 13 46.358 0.000 . 1 . . . . . 38 GLY CA . 52912 1 149 . 1 . 1 38 38 GLY N N 15 105.063 0.012 . 1 . . . . . 38 GLY N . 52912 1 150 . 1 . 1 40 40 GLY C C 13 172.403 0.000 . 1 . . . . . 40 GLY C . 52912 1 151 . 1 . 1 40 40 GLY CA C 13 45.007 0.000 . 1 . . . . . 40 GLY CA . 52912 1 152 . 1 . 1 41 41 PHE H H 1 7.127 0.004 . 1 . . . . . 41 PHE H . 52912 1 153 . 1 . 1 41 41 PHE C C 13 172.938 0.000 . 1 . . . . . 41 PHE C . 52912 1 154 . 1 . 1 41 41 PHE CA C 13 57.495 0.016 . 1 . . . . . 41 PHE CA . 52912 1 155 . 1 . 1 41 41 PHE CB C 13 41.372 0.097 . 1 . . . . . 41 PHE CB . 52912 1 156 . 1 . 1 41 41 PHE N N 15 118.447 0.034 . 1 . . . . . 41 PHE N . 52912 1 157 . 1 . 1 42 42 LEU H H 1 8.245 0.009 . 1 . . . . . 42 LEU H . 52912 1 158 . 1 . 1 42 42 LEU N N 15 121.905 0.045 . 1 . . . . . 42 LEU N . 52912 1 159 . 1 . 1 55 55 ILE C C 13 175.415 0.000 . 1 . . . . . 55 ILE C . 52912 1 160 . 1 . 1 55 55 ILE CA C 13 59.826 0.000 . 1 . . . . . 55 ILE CA . 52912 1 161 . 1 . 1 55 55 ILE CB C 13 39.803 0.000 . 1 . . . . . 55 ILE CB . 52912 1 162 . 1 . 1 56 56 TYR H H 1 9.061 0.001 . 1 . . . . . 56 TYR H . 52912 1 163 . 1 . 1 56 56 TYR C C 13 175.224 0.047 . 1 . . . . . 56 TYR C . 52912 1 164 . 1 . 1 56 56 TYR CA C 13 57.987 0.014 . 1 . . . . . 56 TYR CA . 52912 1 165 . 1 . 1 56 56 TYR CB C 13 39.637 0.086 . 1 . . . . . 56 TYR CB . 52912 1 166 . 1 . 1 56 56 TYR N N 15 127.652 0.015 . 1 . . . . . 56 TYR N . 52912 1 167 . 1 . 1 57 57 GLU H H 1 9.319 0.003 . 1 . . . . . 57 GLU H . 52912 1 168 . 1 . 1 57 57 GLU C C 13 174.435 0.003 . 1 . . . . . 57 GLU C . 52912 1 169 . 1 . 1 57 57 GLU CA C 13 54.979 0.024 . 1 . . . . . 57 GLU CA . 52912 1 170 . 1 . 1 57 57 GLU CB C 13 31.548 0.040 . 1 . . . . . 57 GLU CB . 52912 1 171 . 1 . 1 57 57 GLU N N 15 126.806 0.018 . 1 . . . . . 57 GLU N . 52912 1 172 . 1 . 1 58 58 LEU H H 1 9.834 0.007 . 1 . . . . . 58 LEU H . 52912 1 173 . 1 . 1 58 58 LEU C C 13 176.261 0.030 . 1 . . . . . 58 LEU C . 52912 1 174 . 1 . 1 58 58 LEU CA C 13 55.588 0.014 . 1 . . . . . 58 LEU CA . 52912 1 175 . 1 . 1 58 58 LEU CB C 13 42.808 0.060 . 1 . . . . . 58 LEU CB . 52912 1 176 . 1 . 1 58 58 LEU N N 15 131.960 0.031 . 1 . . . . . 58 LEU N . 52912 1 177 . 1 . 1 59 59 LYS H H 1 8.945 0.003 . 1 . . . . . 59 LYS H . 52912 1 178 . 1 . 1 59 59 LYS C C 13 178.716 0.015 . 1 . . . . . 59 LYS C . 52912 1 179 . 1 . 1 59 59 LYS CA C 13 54.736 0.015 . 1 . . . . . 59 LYS CA . 52912 1 180 . 1 . 1 59 59 LYS CB C 13 32.961 0.033 . 1 . . . . . 59 LYS CB . 52912 1 181 . 1 . 1 59 59 LYS N N 15 126.940 0.028 . 1 . . . . . 59 LYS N . 52912 1 182 . 1 . 1 60 60 GLU H H 1 8.931 0.001 . 1 . . . . . 60 GLU H . 52912 1 183 . 1 . 1 60 60 GLU C C 13 176.454 0.007 . 1 . . . . . 60 GLU C . 52912 1 184 . 1 . 1 60 60 GLU CA C 13 59.020 0.012 . 1 . . . . . 60 GLU CA . 52912 1 185 . 1 . 1 60 60 GLU CB C 13 29.308 0.012 . 1 . . . . . 60 GLU CB . 52912 1 186 . 1 . 1 60 60 GLU N N 15 121.249 0.020 . 1 . . . . . 60 GLU N . 52912 1 187 . 1 . 1 61 61 ASP H H 1 7.699 0.001 . 1 . . . . . 61 ASP H . 52912 1 188 . 1 . 1 61 61 ASP C C 13 176.612 0.014 . 1 . . . . . 61 ASP C . 52912 1 189 . 1 . 1 61 61 ASP CA C 13 53.449 0.007 . 1 . . . . . 61 ASP CA . 52912 1 190 . 1 . 1 61 61 ASP CB C 13 39.686 0.014 . 1 . . . . . 61 ASP CB . 52912 1 191 . 1 . 1 61 61 ASP N N 15 116.640 0.015 . 1 . . . . . 61 ASP N . 52912 1 192 . 1 . 1 62 62 LYS H H 1 7.923 0.001 . 1 . . . . . 62 LYS H . 52912 1 193 . 1 . 1 62 62 LYS C C 13 174.641 0.003 . 1 . . . . . 62 LYS C . 52912 1 194 . 1 . 1 62 62 LYS CA C 13 58.873 0.002 . 1 . . . . . 62 LYS CA . 52912 1 195 . 1 . 1 62 62 LYS CB C 13 28.967 0.022 . 1 . . . . . 62 LYS CB . 52912 1 196 . 1 . 1 62 62 LYS N N 15 111.844 0.004 . 1 . . . . . 62 LYS N . 52912 1 197 . 1 . 1 63 63 SER H H 1 7.977 0.001 . 1 . . . . . 63 SER H . 52912 1 198 . 1 . 1 63 63 SER C C 13 172.946 0.004 . 1 . . . . . 63 SER C . 52912 1 199 . 1 . 1 63 63 SER CA C 13 58.285 0.003 . 1 . . . . . 63 SER CA . 52912 1 200 . 1 . 1 63 63 SER CB C 13 65.497 0.006 . 1 . . . . . 63 SER CB . 52912 1 201 . 1 . 1 63 63 SER N N 15 112.435 0.018 . 1 . . . . . 63 SER N . 52912 1 202 . 1 . 1 64 64 TYR H H 1 9.011 0.002 . 1 . . . . . 64 TYR H . 52912 1 203 . 1 . 1 64 64 TYR C C 13 178.156 0.054 . 1 . . . . . 64 TYR C . 52912 1 204 . 1 . 1 64 64 TYR CA C 13 55.888 0.009 . 1 . . . . . 64 TYR CA . 52912 1 205 . 1 . 1 64 64 TYR CB C 13 41.249 0.008 . 1 . . . . . 64 TYR CB . 52912 1 206 . 1 . 1 64 64 TYR N N 15 113.296 0.048 . 1 . . . . . 64 TYR N . 52912 1 207 . 1 . 1 65 65 ASN H H 1 9.227 0.004 . 1 . . . . . 65 ASN H . 52912 1 208 . 1 . 1 65 65 ASN C C 13 174.911 0.008 . 1 . . . . . 65 ASN C . 52912 1 209 . 1 . 1 65 65 ASN CA C 13 52.847 0.027 . 1 . . . . . 65 ASN CA . 52912 1 210 . 1 . 1 65 65 ASN CB C 13 40.203 0.107 . 1 . . . . . 65 ASN CB . 52912 1 211 . 1 . 1 65 65 ASN N N 15 118.976 0.016 . 1 . . . . . 65 ASN N . 52912 1 212 . 1 . 1 66 66 VAL H H 1 9.546 0.001 . 1 . . . . . 66 VAL H . 52912 1 213 . 1 . 1 66 66 VAL C C 13 174.010 0.000 . 1 . . . . . 66 VAL C . 52912 1 214 . 1 . 1 66 66 VAL CA C 13 59.664 0.012 . 1 . . . . . 66 VAL CA . 52912 1 215 . 1 . 1 66 66 VAL CB C 13 33.931 0.000 . 1 . . . . . 66 VAL CB . 52912 1 216 . 1 . 1 66 66 VAL N N 15 126.550 0.015 . 1 . . . . . 66 VAL N . 52912 1 217 . 1 . 1 67 67 THR H H 1 8.896 0.002 . 1 . . . . . 67 THR H . 52912 1 218 . 1 . 1 67 67 THR C C 13 173.528 0.017 . 1 . . . . . 67 THR C . 52912 1 219 . 1 . 1 67 67 THR CA C 13 61.720 0.000 . 1 . . . . . 67 THR CA . 52912 1 220 . 1 . 1 67 67 THR CB C 13 70.157 0.004 . 1 . . . . . 67 THR CB . 52912 1 221 . 1 . 1 67 67 THR N N 15 125.273 0.030 . 1 . . . . . 67 THR N . 52912 1 222 . 1 . 1 68 68 PHE H H 1 8.818 0.004 . 1 . . . . . 68 PHE H . 52912 1 223 . 1 . 1 68 68 PHE C C 13 175.498 0.000 . 1 . . . . . 68 PHE C . 52912 1 224 . 1 . 1 68 68 PHE CA C 13 54.622 0.000 . 1 . . . . . 68 PHE CA . 52912 1 225 . 1 . 1 68 68 PHE N N 15 122.703 0.019 . 1 . . . . . 68 PHE N . 52912 1 226 . 1 . 1 80 80 THR C C 13 173.388 0.000 . 1 . . . . . 80 THR C . 52912 1 227 . 1 . 1 80 80 THR CA C 13 60.865 0.000 . 1 . . . . . 80 THR CA . 52912 1 228 . 1 . 1 80 80 THR CB C 13 71.397 0.000 . 1 . . . . . 80 THR CB . 52912 1 229 . 1 . 1 81 81 ASP H H 1 9.280 0.003 . 1 . . . . . 81 ASP H . 52912 1 230 . 1 . 1 81 81 ASP C C 13 174.590 0.020 . 1 . . . . . 81 ASP C . 52912 1 231 . 1 . 1 81 81 ASP CA C 13 51.935 0.014 . 1 . . . . . 81 ASP CA . 52912 1 232 . 1 . 1 81 81 ASP CB C 13 45.863 0.050 . 1 . . . . . 81 ASP CB . 52912 1 233 . 1 . 1 81 81 ASP N N 15 126.751 0.030 . 1 . . . . . 81 ASP N . 52912 1 234 . 1 . 1 82 82 THR H H 1 9.941 0.006 . 1 . . . . . 82 THR H . 52912 1 235 . 1 . 1 82 82 THR C C 13 173.040 0.000 . 1 . . . . . 82 THR C . 52912 1 236 . 1 . 1 82 82 THR CA C 13 61.715 0.004 . 1 . . . . . 82 THR CA . 52912 1 237 . 1 . 1 82 82 THR CB C 13 71.057 0.002 . 1 . . . . . 82 THR CB . 52912 1 238 . 1 . 1 82 82 THR N N 15 116.386 0.035 . 1 . . . . . 82 THR N . 52912 1 239 . 1 . 1 83 83 LEU H H 1 9.218 0.009 . 1 . . . . . 83 LEU H . 52912 1 240 . 1 . 1 83 83 LEU C C 13 175.411 0.004 . 1 . . . . . 83 LEU C . 52912 1 241 . 1 . 1 83 83 LEU CA C 13 53.455 0.070 . 1 . . . . . 83 LEU CA . 52912 1 242 . 1 . 1 83 83 LEU CB C 13 45.451 0.090 . 1 . . . . . 83 LEU CB . 52912 1 243 . 1 . 1 83 83 LEU N N 15 128.407 0.031 . 1 . . . . . 83 LEU N . 52912 1 244 . 1 . 1 84 84 VAL H H 1 9.278 0.002 . 1 . . . . . 84 VAL H . 52912 1 245 . 1 . 1 84 84 VAL C C 13 175.171 0.000 . 1 . . . . . 84 VAL C . 52912 1 246 . 1 . 1 84 84 VAL CA C 13 59.650 0.000 . 1 . . . . . 84 VAL CA . 52912 1 247 . 1 . 1 84 84 VAL CB C 13 34.271 0.000 . 1 . . . . . 84 VAL CB . 52912 1 248 . 1 . 1 84 84 VAL N N 15 125.425 0.042 . 1 . . . . . 84 VAL N . 52912 1 249 . 1 . 1 85 85 PRO C C 13 176.987 0.000 . 1 . . . . . 85 PRO C . 52912 1 250 . 1 . 1 85 85 PRO CA C 13 64.702 0.000 . 1 . . . . . 85 PRO CA . 52912 1 251 . 1 . 1 85 85 PRO CB C 13 32.976 0.000 . 1 . . . . . 85 PRO CB . 52912 1 252 . 1 . 1 86 86 GLY H H 1 8.337 0.004 . 1 . . . . . 86 GLY H . 52912 1 253 . 1 . 1 86 86 GLY C C 13 174.866 0.030 . 1 . . . . . 86 GLY C . 52912 1 254 . 1 . 1 86 86 GLY CA C 13 43.640 0.019 . 1 . . . . . 86 GLY CA . 52912 1 255 . 1 . 1 86 86 GLY N N 15 112.173 0.011 . 1 . . . . . 86 GLY N . 52912 1 256 . 1 . 1 87 87 SER H H 1 8.952 0.001 . 1 . . . . . 87 SER H . 52912 1 257 . 1 . 1 87 87 SER C C 13 173.720 0.000 . 1 . . . . . 87 SER C . 52912 1 258 . 1 . 1 87 87 SER CA C 13 60.647 0.014 . 1 . . . . . 87 SER CA . 52912 1 259 . 1 . 1 87 87 SER CB C 13 63.761 0.081 . 1 . . . . . 87 SER CB . 52912 1 260 . 1 . 1 87 87 SER N N 15 117.888 0.021 . 1 . . . . . 87 SER N . 52912 1 261 . 1 . 1 88 88 GLN H H 1 7.401 0.001 . 1 . . . . . 88 GLN H . 52912 1 262 . 1 . 1 88 88 GLN C C 13 172.241 0.000 . 1 . . . . . 88 GLN C . 52912 1 263 . 1 . 1 88 88 GLN CA C 13 52.513 0.000 . 1 . . . . . 88 GLN CA . 52912 1 264 . 1 . 1 88 88 GLN CB C 13 30.545 0.000 . 1 . . . . . 88 GLN CB . 52912 1 265 . 1 . 1 88 88 GLN N N 15 117.942 0.006 . 1 . . . . . 88 GLN N . 52912 1 266 . 1 . 1 89 89 PRO C C 13 177.256 0.000 . 1 . . . . . 89 PRO C . 52912 1 267 . 1 . 1 89 89 PRO CA C 13 63.448 0.000 . 1 . . . . . 89 PRO CA . 52912 1 268 . 1 . 1 89 89 PRO CB C 13 31.968 0.000 . 1 . . . . . 89 PRO CB . 52912 1 269 . 1 . 1 90 90 GLY H H 1 8.106 0.003 . 1 . . . . . 90 GLY H . 52912 1 270 . 1 . 1 90 90 GLY C C 13 170.694 0.120 . 1 . . . . . 90 GLY C . 52912 1 271 . 1 . 1 90 90 GLY CA C 13 44.428 0.005 . 1 . . . . . 90 GLY CA . 52912 1 272 . 1 . 1 90 90 GLY N N 15 112.857 0.010 . 1 . . . . . 90 GLY N . 52912 1 273 . 1 . 1 91 91 GLU H H 1 7.488 0.001 . 1 . . . . . 91 GLU H . 52912 1 274 . 1 . 1 91 91 GLU C C 13 176.120 0.003 . 1 . . . . . 91 GLU C . 52912 1 275 . 1 . 1 91 91 GLU CA C 13 54.135 0.001 . 1 . . . . . 91 GLU CA . 52912 1 276 . 1 . 1 91 91 GLU CB C 13 33.575 0.017 . 1 . . . . . 91 GLU CB . 52912 1 277 . 1 . 1 91 91 GLU N N 15 119.672 0.033 . 1 . . . . . 91 GLU N . 52912 1 278 . 1 . 1 92 92 PHE H H 1 9.339 0.002 . 1 . . . . . 92 PHE H . 52912 1 279 . 1 . 1 92 92 PHE C C 13 175.195 0.002 . 1 . . . . . 92 PHE C . 52912 1 280 . 1 . 1 92 92 PHE CA C 13 56.111 0.005 . 1 . . . . . 92 PHE CA . 52912 1 281 . 1 . 1 92 92 PHE CB C 13 46.515 0.044 . 1 . . . . . 92 PHE CB . 52912 1 282 . 1 . 1 92 92 PHE N N 15 121.797 0.009 . 1 . . . . . 92 PHE N . 52912 1 283 . 1 . 1 93 93 THR H H 1 9.143 0.001 . 1 . . . . . 93 THR H . 52912 1 284 . 1 . 1 93 93 THR C C 13 173.899 0.017 . 1 . . . . . 93 THR C . 52912 1 285 . 1 . 1 93 93 THR CA C 13 61.966 0.022 . 1 . . . . . 93 THR CA . 52912 1 286 . 1 . 1 93 93 THR CB C 13 70.815 0.043 . 1 . . . . . 93 THR CB . 52912 1 287 . 1 . 1 93 93 THR N N 15 114.467 0.014 . 1 . . . . . 93 THR N . 52912 1 288 . 1 . 1 94 94 LEU H H 1 10.024 0.002 . 1 . . . . . 94 LEU H . 52912 1 289 . 1 . 1 94 94 LEU C C 13 176.216 0.028 . 1 . . . . . 94 LEU C . 52912 1 290 . 1 . 1 94 94 LEU CA C 13 54.136 0.002 . 1 . . . . . 94 LEU CA . 52912 1 291 . 1 . 1 94 94 LEU CB C 13 44.683 0.046 . 1 . . . . . 94 LEU CB . 52912 1 292 . 1 . 1 94 94 LEU N N 15 129.816 0.018 . 1 . . . . . 94 LEU N . 52912 1 293 . 1 . 1 95 95 GLY H H 1 8.884 0.002 . 1 . . . . . 95 GLY H . 52912 1 294 . 1 . 1 95 95 GLY C C 13 173.586 0.018 . 1 . . . . . 95 GLY C . 52912 1 295 . 1 . 1 95 95 GLY CA C 13 44.967 0.014 . 1 . . . . . 95 GLY CA . 52912 1 296 . 1 . 1 95 95 GLY N N 15 115.726 0.019 . 1 . . . . . 95 GLY N . 52912 1 297 . 1 . 1 96 96 ASN H H 1 8.708 0.001 . 1 . . . . . 96 ASN H . 52912 1 298 . 1 . 1 96 96 ASN C C 13 175.534 0.001 . 1 . . . . . 96 ASN C . 52912 1 299 . 1 . 1 96 96 ASN CA C 13 52.943 0.003 . 1 . . . . . 96 ASN CA . 52912 1 300 . 1 . 1 96 96 ASN CB C 13 39.829 0.043 . 1 . . . . . 96 ASN CB . 52912 1 301 . 1 . 1 96 96 ASN N N 15 119.416 0.007 . 1 . . . . . 96 ASN N . 52912 1 302 . 1 . 1 97 97 ILE H H 1 8.403 0.001 . 1 . . . . . 97 ILE H . 52912 1 303 . 1 . 1 97 97 ILE C C 13 176.256 0.001 . 1 . . . . . 97 ILE C . 52912 1 304 . 1 . 1 97 97 ILE CA C 13 62.456 0.017 . 1 . . . . . 97 ILE CA . 52912 1 305 . 1 . 1 97 97 ILE CB C 13 38.011 0.057 . 1 . . . . . 97 ILE CB . 52912 1 306 . 1 . 1 97 97 ILE N N 15 121.033 0.010 . 1 . . . . . 97 ILE N . 52912 1 307 . 1 . 1 98 98 LYS H H 1 8.070 0.001 . 1 . . . . . 98 LYS H . 52912 1 308 . 1 . 1 98 98 LYS C C 13 176.071 0.015 . 1 . . . . . 98 LYS C . 52912 1 309 . 1 . 1 98 98 LYS CA C 13 55.740 0.004 . 1 . . . . . 98 LYS CA . 52912 1 310 . 1 . 1 98 98 LYS CB C 13 33.340 0.016 . 1 . . . . . 98 LYS CB . 52912 1 311 . 1 . 1 98 98 LYS N N 15 123.357 0.005 . 1 . . . . . 98 LYS N . 52912 1 312 . 1 . 1 99 99 SER H H 1 8.263 0.002 . 1 . . . . . 99 SER H . 52912 1 313 . 1 . 1 99 99 SER C C 13 174.129 0.007 . 1 . . . . . 99 SER C . 52912 1 314 . 1 . 1 99 99 SER CA C 13 58.313 0.005 . 1 . . . . . 99 SER CA . 52912 1 315 . 1 . 1 99 99 SER CB C 13 63.324 0.007 . 1 . . . . . 99 SER CB . 52912 1 316 . 1 . 1 99 99 SER N N 15 116.370 0.041 . 1 . . . . . 99 SER N . 52912 1 317 . 1 . 1 100 100 GLU H H 1 7.960 0.001 . 1 . . . . . 100 GLU H . 52912 1 318 . 1 . 1 100 100 GLU C C 13 174.182 0.000 . 1 . . . . . 100 GLU C . 52912 1 319 . 1 . 1 100 100 GLU CA C 13 54.354 0.000 . 1 . . . . . 100 GLU CA . 52912 1 320 . 1 . 1 100 100 GLU CB C 13 30.447 0.000 . 1 . . . . . 100 GLU CB . 52912 1 321 . 1 . 1 100 100 GLU N N 15 123.031 0.016 . 1 . . . . . 100 GLU N . 52912 1 322 . 1 . 1 101 101 PRO C C 13 177.807 0.000 . 1 . . . . . 101 PRO C . 52912 1 323 . 1 . 1 101 101 PRO CA C 13 64.168 0.000 . 1 . . . . . 101 PRO CA . 52912 1 324 . 1 . 1 101 101 PRO CB C 13 31.767 0.000 . 1 . . . . . 101 PRO CB . 52912 1 325 . 1 . 1 102 102 GLY H H 1 8.739 0.001 . 1 . . . . . 102 GLY H . 52912 1 326 . 1 . 1 102 102 GLY C C 13 174.046 0.021 . 1 . . . . . 102 GLY C . 52912 1 327 . 1 . 1 102 102 GLY CA C 13 45.471 0.013 . 1 . . . . . 102 GLY CA . 52912 1 328 . 1 . 1 102 102 GLY N N 15 110.422 0.013 . 1 . . . . . 102 GLY N . 52912 1 329 . 1 . 1 103 103 TYR H H 1 7.826 0.001 . 1 . . . . . 103 TYR H . 52912 1 330 . 1 . 1 103 103 TYR C C 13 175.191 0.003 . 1 . . . . . 103 TYR C . 52912 1 331 . 1 . 1 103 103 TYR CA C 13 57.896 0.002 . 1 . . . . . 103 TYR CA . 52912 1 332 . 1 . 1 103 103 TYR CB C 13 39.676 0.034 . 1 . . . . . 103 TYR CB . 52912 1 333 . 1 . 1 103 103 TYR N N 15 120.954 0.007 . 1 . . . . . 103 TYR N . 52912 1 334 . 1 . 1 104 104 THR H H 1 8.041 0.001 . 1 . . . . . 104 THR H . 52912 1 335 . 1 . 1 104 104 THR C C 13 172.519 0.007 . 1 . . . . . 104 THR C . 52912 1 336 . 1 . 1 104 104 THR CA C 13 61.249 0.018 . 1 . . . . . 104 THR CA . 52912 1 337 . 1 . 1 104 104 THR CB C 13 70.429 0.079 . 1 . . . . . 104 THR CB . 52912 1 338 . 1 . 1 104 104 THR N N 15 118.833 0.015 . 1 . . . . . 104 THR N . 52912 1 339 . 1 . 1 105 105 SER H H 1 8.089 0.001 . 1 . . . . . 105 SER H . 52912 1 340 . 1 . 1 105 105 SER C C 13 174.570 0.000 . 1 . . . . . 105 SER C . 52912 1 341 . 1 . 1 105 105 SER CA C 13 57.845 0.000 . 1 . . . . . 105 SER CA . 52912 1 342 . 1 . 1 105 105 SER CB C 13 64.892 0.000 . 1 . . . . . 105 SER CB . 52912 1 343 . 1 . 1 105 105 SER N N 15 119.636 0.048 . 1 . . . . . 105 SER N . 52912 1 344 . 1 . 1 106 106 TRP C C 13 174.880 0.000 . 1 . . . . . 106 TRP C . 52912 1 345 . 1 . 1 106 106 TRP CA C 13 56.249 0.000 . 1 . . . . . 106 TRP CA . 52912 1 346 . 1 . 1 106 106 TRP CB C 13 31.090 0.000 . 1 . . . . . 106 TRP CB . 52912 1 347 . 1 . 1 107 107 LEU H H 1 9.794 0.001 . 1 . . . . . 107 LEU H . 52912 1 348 . 1 . 1 107 107 LEU C C 13 175.526 0.000 . 1 . . . . . 107 LEU C . 52912 1 349 . 1 . 1 107 107 LEU CA C 13 55.215 0.000 . 1 . . . . . 107 LEU CA . 52912 1 350 . 1 . 1 107 107 LEU CB C 13 43.069 0.020 . 1 . . . . . 107 LEU CB . 52912 1 351 . 1 . 1 107 107 LEU N N 15 127.869 0.015 . 1 . . . . . 107 LEU N . 52912 1 352 . 1 . 1 108 108 VAL H H 1 8.906 0.001 . 1 . . . . . 108 VAL H . 52912 1 353 . 1 . 1 108 108 VAL C C 13 175.249 0.040 . 1 . . . . . 108 VAL C . 52912 1 354 . 1 . 1 108 108 VAL CA C 13 60.404 0.015 . 1 . . . . . 108 VAL CA . 52912 1 355 . 1 . 1 108 108 VAL CB C 13 34.806 0.012 . 1 . . . . . 108 VAL CB . 52912 1 356 . 1 . 1 108 108 VAL N N 15 125.637 0.021 . 1 . . . . . 108 VAL N . 52912 1 357 . 1 . 1 109 109 ARG H H 1 9.325 0.002 . 1 . . . . . 109 ARG H . 52912 1 358 . 1 . 1 109 109 ARG C C 13 174.540 0.011 . 1 . . . . . 109 ARG C . 52912 1 359 . 1 . 1 109 109 ARG CA C 13 54.843 0.000 . 1 . . . . . 109 ARG CA . 52912 1 360 . 1 . 1 109 109 ARG CB C 13 35.186 0.001 . 1 . . . . . 109 ARG CB . 52912 1 361 . 1 . 1 109 109 ARG N N 15 126.125 0.104 . 1 . . . . . 109 ARG N . 52912 1 362 . 1 . 1 110 110 VAL H H 1 8.589 0.001 . 1 . . . . . 110 VAL H . 52912 1 363 . 1 . 1 110 110 VAL C C 13 173.164 0.001 . 1 . . . . . 110 VAL C . 52912 1 364 . 1 . 1 110 110 VAL CA C 13 64.215 0.016 . 1 . . . . . 110 VAL CA . 52912 1 365 . 1 . 1 110 110 VAL CB C 13 30.082 0.024 . 1 . . . . . 110 VAL CB . 52912 1 366 . 1 . 1 110 110 VAL N N 15 126.904 0.032 . 1 . . . . . 110 VAL N . 52912 1 367 . 1 . 1 111 111 VAL H H 1 8.245 0.002 . 1 . . . . . 111 VAL H . 52912 1 368 . 1 . 1 111 111 VAL C C 13 175.648 0.006 . 1 . . . . . 111 VAL C . 52912 1 369 . 1 . 1 111 111 VAL CA C 13 63.557 0.020 . 1 . . . . . 111 VAL CA . 52912 1 370 . 1 . 1 111 111 VAL CB C 13 32.887 0.001 . 1 . . . . . 111 VAL CB . 52912 1 371 . 1 . 1 111 111 VAL N N 15 132.724 0.016 . 1 . . . . . 111 VAL N . 52912 1 372 . 1 . 1 112 112 SER H H 1 7.129 0.001 . 1 . . . . . 112 SER H . 52912 1 373 . 1 . 1 112 112 SER C C 13 174.195 0.009 . 1 . . . . . 112 SER C . 52912 1 374 . 1 . 1 112 112 SER CA C 13 55.868 0.001 . 1 . . . . . 112 SER CA . 52912 1 375 . 1 . 1 112 112 SER CB C 13 64.621 0.008 . 1 . . . . . 112 SER CB . 52912 1 376 . 1 . 1 112 112 SER N N 15 106.574 0.024 . 1 . . . . . 112 SER N . 52912 1 377 . 1 . 1 113 113 THR H H 1 8.526 0.001 . 1 . . . . . 113 THR H . 52912 1 378 . 1 . 1 113 113 THR C C 13 170.043 0.002 . 1 . . . . . 113 THR C . 52912 1 379 . 1 . 1 113 113 THR CA C 13 60.638 0.015 . 1 . . . . . 113 THR CA . 52912 1 380 . 1 . 1 113 113 THR CB C 13 69.167 0.025 . 1 . . . . . 113 THR CB . 52912 1 381 . 1 . 1 113 113 THR N N 15 118.588 0.011 . 1 . . . . . 113 THR N . 52912 1 382 . 1 . 1 114 114 ASN H H 1 6.994 0.003 . 1 . . . . . 114 ASN H . 52912 1 383 . 1 . 1 114 114 ASN C C 13 178.247 0.002 . 1 . . . . . 114 ASN C . 52912 1 384 . 1 . 1 114 114 ASN CA C 13 51.534 0.015 . 1 . . . . . 114 ASN CA . 52912 1 385 . 1 . 1 114 114 ASN CB C 13 38.727 0.031 . 1 . . . . . 114 ASN CB . 52912 1 386 . 1 . 1 114 114 ASN N N 15 121.588 0.019 . 1 . . . . . 114 ASN N . 52912 1 387 . 1 . 1 115 115 TYR H H 1 8.999 0.003 . 1 . . . . . 115 TYR H . 52912 1 388 . 1 . 1 115 115 TYR C C 13 176.253 0.026 . 1 . . . . . 115 TYR C . 52912 1 389 . 1 . 1 115 115 TYR CA C 13 65.857 0.023 . 1 . . . . . 115 TYR CA . 52912 1 390 . 1 . 1 115 115 TYR CB C 13 36.577 0.053 . 1 . . . . . 115 TYR CB . 52912 1 391 . 1 . 1 115 115 TYR N N 15 115.355 0.014 . 1 . . . . . 115 TYR N . 52912 1 392 . 1 . 1 116 116 ASN H H 1 9.499 0.001 . 1 . . . . . 116 ASN H . 52912 1 393 . 1 . 1 116 116 ASN C C 13 175.971 0.010 . 1 . . . . . 116 ASN C . 52912 1 394 . 1 . 1 116 116 ASN CA C 13 52.588 0.009 . 1 . . . . . 116 ASN CA . 52912 1 395 . 1 . 1 116 116 ASN CB C 13 39.047 0.052 . 1 . . . . . 116 ASN CB . 52912 1 396 . 1 . 1 116 116 ASN N N 15 118.121 0.013 . 1 . . . . . 116 ASN N . 52912 1 397 . 1 . 1 117 117 GLN H H 1 7.681 0.002 . 1 . . . . . 117 GLN H . 52912 1 398 . 1 . 1 117 117 GLN C C 13 174.509 0.008 . 1 . . . . . 117 GLN C . 52912 1 399 . 1 . 1 117 117 GLN CA C 13 58.847 0.011 . 1 . . . . . 117 GLN CA . 52912 1 400 . 1 . 1 117 117 GLN CB C 13 32.281 0.001 . 1 . . . . . 117 GLN CB . 52912 1 401 . 1 . 1 117 117 GLN N N 15 117.781 0.030 . 1 . . . . . 117 GLN N . 52912 1 402 . 1 . 1 118 118 HIS H H 1 8.752 0.002 . 1 . . . . . 118 HIS H . 52912 1 403 . 1 . 1 118 118 HIS C C 13 175.216 0.001 . 1 . . . . . 118 HIS C . 52912 1 404 . 1 . 1 118 118 HIS CA C 13 55.118 0.013 . 1 . . . . . 118 HIS CA . 52912 1 405 . 1 . 1 118 118 HIS CB C 13 37.411 0.065 . 1 . . . . . 118 HIS CB . 52912 1 406 . 1 . 1 118 118 HIS N N 15 116.568 0.019 . 1 . . . . . 118 HIS N . 52912 1 407 . 1 . 1 119 119 ALA H H 1 8.819 0.015 . 1 . . . . . 119 ALA H . 52912 1 408 . 1 . 1 119 119 ALA C C 13 174.556 0.036 . 1 . . . . . 119 ALA C . 52912 1 409 . 1 . 1 119 119 ALA CA C 13 51.743 0.004 . 1 . . . . . 119 ALA CA . 52912 1 410 . 1 . 1 119 119 ALA CB C 13 22.455 0.009 . 1 . . . . . 119 ALA CB . 52912 1 411 . 1 . 1 119 119 ALA N N 15 121.357 0.044 . 1 . . . . . 119 ALA N . 52912 1 412 . 1 . 1 120 120 MET H H 1 9.205 0.002 . 1 . . . . . 120 MET H . 52912 1 413 . 1 . 1 120 120 MET C C 13 175.117 0.005 . 1 . . . . . 120 MET C . 52912 1 414 . 1 . 1 120 120 MET CA C 13 55.186 0.004 . 1 . . . . . 120 MET CA . 52912 1 415 . 1 . 1 120 120 MET CB C 13 36.593 0.083 . 1 . . . . . 120 MET CB . 52912 1 416 . 1 . 1 120 120 MET N N 15 121.413 0.031 . 1 . . . . . 120 MET N . 52912 1 417 . 1 . 1 121 121 VAL H H 1 8.766 0.002 . 1 . . . . . 121 VAL H . 52912 1 418 . 1 . 1 121 121 VAL C C 13 171.924 0.025 . 1 . . . . . 121 VAL C . 52912 1 419 . 1 . 1 121 121 VAL CA C 13 61.891 0.007 . 1 . . . . . 121 VAL CA . 52912 1 420 . 1 . 1 121 121 VAL CB C 13 34.962 0.056 . 1 . . . . . 121 VAL CB . 52912 1 421 . 1 . 1 121 121 VAL N N 15 125.187 0.015 . 1 . . . . . 121 VAL N . 52912 1 422 . 1 . 1 122 122 PHE H H 1 9.155 0.001 . 1 . . . . . 122 PHE H . 52912 1 423 . 1 . 1 122 122 PHE C C 13 171.418 0.037 . 1 . . . . . 122 PHE C . 52912 1 424 . 1 . 1 122 122 PHE CA C 13 57.187 0.009 . 1 . . . . . 122 PHE CA . 52912 1 425 . 1 . 1 122 122 PHE CB C 13 43.557 0.018 . 1 . . . . . 122 PHE CB . 52912 1 426 . 1 . 1 122 122 PHE N N 15 128.925 0.009 . 1 . . . . . 122 PHE N . 52912 1 427 . 1 . 1 123 123 PHE H H 1 8.406 0.002 . 1 . . . . . 123 PHE H . 52912 1 428 . 1 . 1 123 123 PHE C C 13 174.993 0.002 . 1 . . . . . 123 PHE C . 52912 1 429 . 1 . 1 123 123 PHE CA C 13 55.145 0.001 . 1 . . . . . 123 PHE CA . 52912 1 430 . 1 . 1 123 123 PHE CB C 13 42.272 0.029 . 1 . . . . . 123 PHE CB . 52912 1 431 . 1 . 1 123 123 PHE N N 15 125.278 0.022 . 1 . . . . . 123 PHE N . 52912 1 432 . 1 . 1 124 124 LYS H H 1 9.183 0.002 . 1 . . . . . 124 LYS H . 52912 1 433 . 1 . 1 124 124 LYS C C 13 174.459 0.009 . 1 . . . . . 124 LYS C . 52912 1 434 . 1 . 1 124 124 LYS CA C 13 55.092 0.018 . 1 . . . . . 124 LYS CA . 52912 1 435 . 1 . 1 124 124 LYS CB C 13 36.980 0.073 . 1 . . . . . 124 LYS CB . 52912 1 436 . 1 . 1 124 124 LYS N N 15 119.624 0.005 . 1 . . . . . 124 LYS N . 52912 1 437 . 1 . 1 125 125 ALA H H 1 8.437 0.001 . 1 . . . . . 125 ALA H . 52912 1 438 . 1 . 1 125 125 ALA C C 13 177.308 0.002 . 1 . . . . . 125 ALA C . 52912 1 439 . 1 . 1 125 125 ALA CA C 13 52.802 0.009 . 1 . . . . . 125 ALA CA . 52912 1 440 . 1 . 1 125 125 ALA CB C 13 19.269 0.009 . 1 . . . . . 125 ALA CB . 52912 1 441 . 1 . 1 125 125 ALA N N 15 131.341 0.014 . 1 . . . . . 125 ALA N . 52912 1 442 . 1 . 1 126 126 VAL H H 1 7.707 0.002 . 1 . . . . . 126 VAL H . 52912 1 443 . 1 . 1 126 126 VAL C C 13 176.156 0.000 . 1 . . . . . 126 VAL C . 52912 1 444 . 1 . 1 126 126 VAL CA C 13 62.898 0.021 . 1 . . . . . 126 VAL CA . 52912 1 445 . 1 . 1 126 126 VAL CB C 13 32.364 0.053 . 1 . . . . . 126 VAL CB . 52912 1 446 . 1 . 1 126 126 VAL N N 15 118.815 0.032 . 1 . . . . . 126 VAL N . 52912 1 447 . 1 . 1 127 127 GLN H H 1 7.704 0.012 . 1 . . . . . 127 GLN H . 52912 1 448 . 1 . 1 127 127 GLN C C 13 175.776 0.034 . 1 . . . . . 127 GLN C . 52912 1 449 . 1 . 1 127 127 GLN CA C 13 56.495 0.046 . 1 . . . . . 127 GLN CA . 52912 1 450 . 1 . 1 127 127 GLN CB C 13 29.567 0.041 . 1 . . . . . 127 GLN CB . 52912 1 451 . 1 . 1 127 127 GLN N N 15 120.841 0.032 . 1 . . . . . 127 GLN N . 52912 1 452 . 1 . 1 128 128 GLN H H 1 8.482 0.001 . 1 . . . . . 128 GLN H . 52912 1 453 . 1 . 1 128 128 GLN C C 13 175.985 0.029 . 1 . . . . . 128 GLN C . 52912 1 454 . 1 . 1 128 128 GLN CA C 13 57.454 0.001 . 1 . . . . . 128 GLN CA . 52912 1 455 . 1 . 1 128 128 GLN CB C 13 28.770 0.153 . 1 . . . . . 128 GLN CB . 52912 1 456 . 1 . 1 128 128 GLN N N 15 121.260 0.058 . 1 . . . . . 128 GLN N . 52912 1 457 . 1 . 1 129 129 ASN H H 1 8.611 0.001 . 1 . . . . . 129 ASN H . 52912 1 458 . 1 . 1 129 129 ASN C C 13 174.429 0.004 . 1 . . . . . 129 ASN C . 52912 1 459 . 1 . 1 129 129 ASN CA C 13 54.206 0.000 . 1 . . . . . 129 ASN CA . 52912 1 460 . 1 . 1 129 129 ASN CB C 13 37.733 0.021 . 1 . . . . . 129 ASN CB . 52912 1 461 . 1 . 1 129 129 ASN N N 15 115.472 0.006 . 1 . . . . . 129 ASN N . 52912 1 462 . 1 . 1 130 130 ARG H H 1 7.650 0.001 . 1 . . . . . 130 ARG H . 52912 1 463 . 1 . 1 130 130 ARG C C 13 175.545 0.001 . 1 . . . . . 130 ARG C . 52912 1 464 . 1 . 1 130 130 ARG CA C 13 55.100 0.006 . 1 . . . . . 130 ARG CA . 52912 1 465 . 1 . 1 130 130 ARG CB C 13 31.314 0.002 . 1 . . . . . 130 ARG CB . 52912 1 466 . 1 . 1 130 130 ARG N N 15 118.753 0.009 . 1 . . . . . 130 ARG N . 52912 1 467 . 1 . 1 131 131 GLU H H 1 8.708 0.001 . 1 . . . . . 131 GLU H . 52912 1 468 . 1 . 1 131 131 GLU C C 13 176.062 0.035 . 1 . . . . . 131 GLU C . 52912 1 469 . 1 . 1 131 131 GLU CA C 13 55.342 0.082 . 1 . . . . . 131 GLU CA . 52912 1 470 . 1 . 1 131 131 GLU CB C 13 30.464 0.238 . 1 . . . . . 131 GLU CB . 52912 1 471 . 1 . 1 131 131 GLU N N 15 121.417 0.029 . 1 . . . . . 131 GLU N . 52912 1 472 . 1 . 1 132 132 ASP H H 1 8.257 0.004 . 1 . . . . . 132 ASP H . 52912 1 473 . 1 . 1 132 132 ASP C C 13 175.305 0.058 . 1 . . . . . 132 ASP C . 52912 1 474 . 1 . 1 132 132 ASP CA C 13 54.613 0.006 . 1 . . . . . 132 ASP CA . 52912 1 475 . 1 . 1 132 132 ASP CB C 13 42.974 0.017 . 1 . . . . . 132 ASP CB . 52912 1 476 . 1 . 1 132 132 ASP N N 15 118.601 0.021 . 1 . . . . . 132 ASP N . 52912 1 477 . 1 . 1 133 133 PHE H H 1 9.068 0.002 . 1 . . . . . 133 PHE H . 52912 1 478 . 1 . 1 133 133 PHE C C 13 173.692 0.036 . 1 . . . . . 133 PHE C . 52912 1 479 . 1 . 1 133 133 PHE CA C 13 56.873 0.026 . 1 . . . . . 133 PHE CA . 52912 1 480 . 1 . 1 133 133 PHE CB C 13 41.648 0.056 . 1 . . . . . 133 PHE CB . 52912 1 481 . 1 . 1 133 133 PHE N N 15 117.665 0.016 . 1 . . . . . 133 PHE N . 52912 1 482 . 1 . 1 134 134 PHE H H 1 9.269 0.001 . 1 . . . . . 134 PHE H . 52912 1 483 . 1 . 1 134 134 PHE C C 13 171.310 0.001 . 1 . . . . . 134 PHE C . 52912 1 484 . 1 . 1 134 134 PHE CA C 13 56.975 0.014 . 1 . . . . . 134 PHE CA . 52912 1 485 . 1 . 1 134 134 PHE CB C 13 41.607 0.037 . 1 . . . . . 134 PHE CB . 52912 1 486 . 1 . 1 134 134 PHE N N 15 117.874 0.011 . 1 . . . . . 134 PHE N . 52912 1 487 . 1 . 1 135 135 ILE H H 1 9.781 0.003 . 1 . . . . . 135 ILE H . 52912 1 488 . 1 . 1 135 135 ILE C C 13 175.932 0.010 . 1 . . . . . 135 ILE C . 52912 1 489 . 1 . 1 135 135 ILE CA C 13 59.314 0.006 . 1 . . . . . 135 ILE CA . 52912 1 490 . 1 . 1 135 135 ILE CB C 13 42.552 0.070 . 1 . . . . . 135 ILE CB . 52912 1 491 . 1 . 1 135 135 ILE N N 15 118.259 0.017 . 1 . . . . . 135 ILE N . 52912 1 492 . 1 . 1 136 136 THR H H 1 9.613 0.003 . 1 . . . . . 136 THR H . 52912 1 493 . 1 . 1 136 136 THR C C 13 171.855 0.020 . 1 . . . . . 136 THR C . 52912 1 494 . 1 . 1 136 136 THR CA C 13 60.535 0.010 . 1 . . . . . 136 THR CA . 52912 1 495 . 1 . 1 136 136 THR CB C 13 71.363 0.049 . 1 . . . . . 136 THR CB . 52912 1 496 . 1 . 1 136 136 THR N N 15 117.579 0.021 . 1 . . . . . 136 THR N . 52912 1 497 . 1 . 1 137 137 LEU H H 1 8.527 0.003 . 1 . . . . . 137 LEU H . 52912 1 498 . 1 . 1 137 137 LEU C C 13 174.282 0.023 . 1 . . . . . 137 LEU C . 52912 1 499 . 1 . 1 137 137 LEU CA C 13 53.046 0.028 . 1 . . . . . 137 LEU CA . 52912 1 500 . 1 . 1 137 137 LEU CB C 13 41.420 0.025 . 1 . . . . . 137 LEU CB . 52912 1 501 . 1 . 1 137 137 LEU N N 15 126.551 0.015 . 1 . . . . . 137 LEU N . 52912 1 502 . 1 . 1 138 138 TYR H H 1 9.675 0.004 . 1 . . . . . 138 TYR H . 52912 1 503 . 1 . 1 138 138 TYR C C 13 176.427 0.002 . 1 . . . . . 138 TYR C . 52912 1 504 . 1 . 1 138 138 TYR CA C 13 54.238 0.009 . 1 . . . . . 138 TYR CA . 52912 1 505 . 1 . 1 138 138 TYR CB C 13 42.208 0.012 . 1 . . . . . 138 TYR CB . 52912 1 506 . 1 . 1 138 138 TYR N N 15 126.313 0.100 . 1 . . . . . 138 TYR N . 52912 1 507 . 1 . 1 139 139 GLY H H 1 9.679 0.002 . 1 . . . . . 139 GLY H . 52912 1 508 . 1 . 1 139 139 GLY C C 13 175.289 0.000 . 1 . . . . . 139 GLY C . 52912 1 509 . 1 . 1 139 139 GLY CA C 13 44.187 0.054 . 1 . . . . . 139 GLY CA . 52912 1 510 . 1 . 1 139 139 GLY N N 15 105.544 0.021 . 1 . . . . . 139 GLY N . 52912 1 511 . 1 . 1 140 140 ARG H H 1 8.982 0.006 . 1 . . . . . 140 ARG H . 52912 1 512 . 1 . 1 140 140 ARG C C 13 177.269 0.030 . 1 . . . . . 140 ARG C . 52912 1 513 . 1 . 1 140 140 ARG CA C 13 56.050 0.010 . 1 . . . . . 140 ARG CA . 52912 1 514 . 1 . 1 140 140 ARG CB C 13 30.796 0.007 . 1 . . . . . 140 ARG CB . 52912 1 515 . 1 . 1 140 140 ARG N N 15 121.439 0.045 . 1 . . . . . 140 ARG N . 52912 1 516 . 1 . 1 141 141 THR H H 1 7.972 0.001 . 1 . . . . . 141 THR H . 52912 1 517 . 1 . 1 141 141 THR C C 13 172.477 0.014 . 1 . . . . . 141 THR C . 52912 1 518 . 1 . 1 141 141 THR CA C 13 59.178 0.005 . 1 . . . . . 141 THR CA . 52912 1 519 . 1 . 1 141 141 THR CB C 13 70.981 0.050 . 1 . . . . . 141 THR CB . 52912 1 520 . 1 . 1 141 141 THR N N 15 108.761 0.017 . 1 . . . . . 141 THR N . 52912 1 521 . 1 . 1 142 142 LYS H H 1 7.792 0.004 . 1 . . . . . 142 LYS H . 52912 1 522 . 1 . 1 142 142 LYS C C 13 175.180 0.000 . 1 . . . . . 142 LYS C . 52912 1 523 . 1 . 1 142 142 LYS CA C 13 58.292 0.075 . 1 . . . . . 142 LYS CA . 52912 1 524 . 1 . 1 142 142 LYS N N 15 114.828 0.071 . 1 . . . . . 142 LYS N . 52912 1 525 . 1 . 1 143 143 GLU H H 1 7.403 0.003 . 1 . . . . . 143 GLU H . 52912 1 526 . 1 . 1 143 143 GLU C C 13 175.739 0.000 . 1 . . . . . 143 GLU C . 52912 1 527 . 1 . 1 143 143 GLU CA C 13 55.241 0.000 . 1 . . . . . 143 GLU CA . 52912 1 528 . 1 . 1 143 143 GLU CB C 13 31.924 0.000 . 1 . . . . . 143 GLU CB . 52912 1 529 . 1 . 1 143 143 GLU N N 15 114.084 0.042 . 1 . . . . . 143 GLU N . 52912 1 530 . 1 . 1 144 144 LEU H H 1 8.456 0.000 . 1 . . . . . 144 LEU H . 52912 1 531 . 1 . 1 144 144 LEU N N 15 122.781 0.000 . 1 . . . . . 144 LEU N . 52912 1 532 . 1 . 1 145 145 THR C C 13 175.397 0.000 . 1 . . . . . 145 THR C . 52912 1 533 . 1 . 1 145 145 THR CA C 13 60.566 0.000 . 1 . . . . . 145 THR CA . 52912 1 534 . 1 . 1 145 145 THR CB C 13 70.563 0.000 . 1 . . . . . 145 THR CB . 52912 1 535 . 1 . 1 146 146 SER H H 1 8.975 0.001 . 1 . . . . . 146 SER H . 52912 1 536 . 1 . 1 146 146 SER C C 13 176.629 0.000 . 1 . . . . . 146 SER C . 52912 1 537 . 1 . 1 146 146 SER CA C 13 62.118 0.021 . 1 . . . . . 146 SER CA . 52912 1 538 . 1 . 1 146 146 SER CB C 13 62.448 0.075 . 1 . . . . . 146 SER CB . 52912 1 539 . 1 . 1 146 146 SER N N 15 117.338 0.014 . 1 . . . . . 146 SER N . 52912 1 540 . 1 . 1 147 147 GLU H H 1 8.786 0.001 . 1 . . . . . 147 GLU H . 52912 1 541 . 1 . 1 147 147 GLU C C 13 178.775 0.007 . 1 . . . . . 147 GLU C . 52912 1 542 . 1 . 1 147 147 GLU CA C 13 59.995 0.014 . 1 . . . . . 147 GLU CA . 52912 1 543 . 1 . 1 147 147 GLU CB C 13 29.119 0.015 . 1 . . . . . 147 GLU CB . 52912 1 544 . 1 . 1 147 147 GLU N N 15 121.039 0.012 . 1 . . . . . 147 GLU N . 52912 1 545 . 1 . 1 148 148 LEU H H 1 7.397 0.001 . 1 . . . . . 148 LEU H . 52912 1 546 . 1 . 1 148 148 LEU C C 13 179.936 0.011 . 1 . . . . . 148 LEU C . 52912 1 547 . 1 . 1 148 148 LEU CA C 13 57.398 0.005 . 1 . . . . . 148 LEU CA . 52912 1 548 . 1 . 1 148 148 LEU CB C 13 42.231 0.075 . 1 . . . . . 148 LEU CB . 52912 1 549 . 1 . 1 148 148 LEU N N 15 120.337 0.023 . 1 . . . . . 148 LEU N . 52912 1 550 . 1 . 1 149 149 LYS H H 1 7.840 0.005 . 1 . . . . . 149 LYS H . 52912 1 551 . 1 . 1 149 149 LYS C C 13 178.471 0.005 . 1 . . . . . 149 LYS C . 52912 1 552 . 1 . 1 149 149 LYS CA C 13 61.216 0.029 . 1 . . . . . 149 LYS CA . 52912 1 553 . 1 . 1 149 149 LYS CB C 13 32.060 0.042 . 1 . . . . . 149 LYS CB . 52912 1 554 . 1 . 1 149 149 LYS N N 15 119.834 0.026 . 1 . . . . . 149 LYS N . 52912 1 555 . 1 . 1 150 150 GLU H H 1 8.716 0.001 . 1 . . . . . 150 GLU H . 52912 1 556 . 1 . 1 150 150 GLU C C 13 179.536 0.004 . 1 . . . . . 150 GLU C . 52912 1 557 . 1 . 1 150 150 GLU CA C 13 59.397 0.009 . 1 . . . . . 150 GLU CA . 52912 1 558 . 1 . 1 150 150 GLU CB C 13 28.911 0.008 . 1 . . . . . 150 GLU CB . 52912 1 559 . 1 . 1 150 150 GLU N N 15 118.605 0.013 . 1 . . . . . 150 GLU N . 52912 1 560 . 1 . 1 151 151 ASN H H 1 8.212 0.001 . 1 . . . . . 151 ASN H . 52912 1 561 . 1 . 1 151 151 ASN C C 13 177.748 0.004 . 1 . . . . . 151 ASN C . 52912 1 562 . 1 . 1 151 151 ASN CA C 13 56.569 0.005 . 1 . . . . . 151 ASN CA . 52912 1 563 . 1 . 1 151 151 ASN CB C 13 38.229 0.073 . 1 . . . . . 151 ASN CB . 52912 1 564 . 1 . 1 151 151 ASN N N 15 119.142 0.010 . 1 . . . . . 151 ASN N . 52912 1 565 . 1 . 1 152 152 PHE H H 1 8.070 0.007 . 1 . . . . . 152 PHE H . 52912 1 566 . 1 . 1 152 152 PHE C C 13 178.289 0.004 . 1 . . . . . 152 PHE C . 52912 1 567 . 1 . 1 152 152 PHE CA C 13 60.655 0.019 . 1 . . . . . 152 PHE CA . 52912 1 568 . 1 . 1 152 152 PHE CB C 13 40.268 0.016 . 1 . . . . . 152 PHE CB . 52912 1 569 . 1 . 1 152 152 PHE N N 15 122.078 0.017 . 1 . . . . . 152 PHE N . 52912 1 570 . 1 . 1 153 153 ILE H H 1 8.774 0.001 . 1 . . . . . 153 ILE H . 52912 1 571 . 1 . 1 153 153 ILE C C 13 177.333 0.013 . 1 . . . . . 153 ILE C . 52912 1 572 . 1 . 1 153 153 ILE CA C 13 66.620 0.006 . 1 . . . . . 153 ILE CA . 52912 1 573 . 1 . 1 153 153 ILE CB C 13 38.358 0.072 . 1 . . . . . 153 ILE CB . 52912 1 574 . 1 . 1 153 153 ILE N N 15 124.881 0.015 . 1 . . . . . 153 ILE N . 52912 1 575 . 1 . 1 154 154 ARG H H 1 8.558 0.001 . 1 . . . . . 154 ARG H . 52912 1 576 . 1 . 1 154 154 ARG C C 13 179.886 0.004 . 1 . . . . . 154 ARG C . 52912 1 577 . 1 . 1 154 154 ARG CA C 13 60.179 0.015 . 1 . . . . . 154 ARG CA . 52912 1 578 . 1 . 1 154 154 ARG CB C 13 30.182 0.045 . 1 . . . . . 154 ARG CB . 52912 1 579 . 1 . 1 154 154 ARG N N 15 119.068 0.007 . 1 . . . . . 154 ARG N . 52912 1 580 . 1 . 1 155 155 PHE H H 1 8.617 0.001 . 1 . . . . . 155 PHE H . 52912 1 581 . 1 . 1 155 155 PHE C C 13 178.870 0.001 . 1 . . . . . 155 PHE C . 52912 1 582 . 1 . 1 155 155 PHE CA C 13 60.714 0.004 . 1 . . . . . 155 PHE CA . 52912 1 583 . 1 . 1 155 155 PHE CB C 13 39.221 0.026 . 1 . . . . . 155 PHE CB . 52912 1 584 . 1 . 1 155 155 PHE N N 15 120.888 0.010 . 1 . . . . . 155 PHE N . 52912 1 585 . 1 . 1 156 156 SER H H 1 8.438 0.001 . 1 . . . . . 156 SER H . 52912 1 586 . 1 . 1 156 156 SER C C 13 176.569 0.002 . 1 . . . . . 156 SER C . 52912 1 587 . 1 . 1 156 156 SER CA C 13 64.084 0.011 . 1 . . . . . 156 SER CA . 52912 1 588 . 1 . 1 156 156 SER CB C 13 62.431 0.064 . 1 . . . . . 156 SER CB . 52912 1 589 . 1 . 1 156 156 SER N N 15 118.048 0.007 . 1 . . . . . 156 SER N . 52912 1 590 . 1 . 1 157 157 LYS H H 1 8.592 0.001 . 1 . . . . . 157 LYS H . 52912 1 591 . 1 . 1 157 157 LYS C C 13 181.384 0.007 . 1 . . . . . 157 LYS C . 52912 1 592 . 1 . 1 157 157 LYS CA C 13 59.494 0.009 . 1 . . . . . 157 LYS CA . 52912 1 593 . 1 . 1 157 157 LYS CB C 13 32.162 0.033 . 1 . . . . . 157 LYS CB . 52912 1 594 . 1 . 1 157 157 LYS N N 15 121.435 0.022 . 1 . . . . . 157 LYS N . 52912 1 595 . 1 . 1 158 158 SER H H 1 8.163 0.001 . 1 . . . . . 158 SER H . 52912 1 596 . 1 . 1 158 158 SER C C 13 174.889 0.000 . 1 . . . . . 158 SER C . 52912 1 597 . 1 . 1 158 158 SER CA C 13 61.414 0.018 . 1 . . . . . 158 SER CA . 52912 1 598 . 1 . 1 158 158 SER CB C 13 62.242 0.166 . 1 . . . . . 158 SER CB . 52912 1 599 . 1 . 1 158 158 SER N N 15 119.396 0.005 . 1 . . . . . 158 SER N . 52912 1 600 . 1 . 1 159 159 LEU H H 1 7.012 0.001 . 1 . . . . . 159 LEU H . 52912 1 601 . 1 . 1 159 159 LEU C C 13 175.740 0.012 . 1 . . . . . 159 LEU C . 52912 1 602 . 1 . 1 159 159 LEU CA C 13 54.134 0.003 . 1 . . . . . 159 LEU CA . 52912 1 603 . 1 . 1 159 159 LEU CB C 13 40.548 0.043 . 1 . . . . . 159 LEU CB . 52912 1 604 . 1 . 1 159 159 LEU N N 15 120.515 0.009 . 1 . . . . . 159 LEU N . 52912 1 605 . 1 . 1 160 160 GLY H H 1 7.766 0.001 . 1 . . . . . 160 GLY H . 52912 1 606 . 1 . 1 160 160 GLY C C 13 174.302 0.012 . 1 . . . . . 160 GLY C . 52912 1 607 . 1 . 1 160 160 GLY CA C 13 44.721 0.004 . 1 . . . . . 160 GLY CA . 52912 1 608 . 1 . 1 160 160 GLY N N 15 104.797 0.029 . 1 . . . . . 160 GLY N . 52912 1 609 . 1 . 1 161 161 LEU H H 1 7.338 0.001 . 1 . . . . . 161 LEU H . 52912 1 610 . 1 . 1 161 161 LEU CA C 13 52.405 0.000 . 1 . . . . . 161 LEU CA . 52912 1 611 . 1 . 1 161 161 LEU CB C 13 41.573 0.000 . 1 . . . . . 161 LEU CB . 52912 1 612 . 1 . 1 161 161 LEU N N 15 119.305 0.003 . 1 . . . . . 161 LEU N . 52912 1 613 . 1 . 1 162 162 PRO C C 13 177.604 0.000 . 1 . . . . . 162 PRO C . 52912 1 614 . 1 . 1 162 162 PRO CA C 13 61.104 0.000 . 1 . . . . . 162 PRO CA . 52912 1 615 . 1 . 1 162 162 PRO CB C 13 32.555 0.000 . 1 . . . . . 162 PRO CB . 52912 1 616 . 1 . 1 163 163 GLU H H 1 8.893 0.001 . 1 . . . . . 163 GLU H . 52912 1 617 . 1 . 1 163 163 GLU C C 13 176.954 0.003 . 1 . . . . . 163 GLU C . 52912 1 618 . 1 . 1 163 163 GLU CA C 13 60.213 0.014 . 1 . . . . . 163 GLU CA . 52912 1 619 . 1 . 1 163 163 GLU CB C 13 29.532 0.015 . 1 . . . . . 163 GLU CB . 52912 1 620 . 1 . 1 163 163 GLU N N 15 118.249 0.013 . 1 . . . . . 163 GLU N . 52912 1 621 . 1 . 1 164 164 ASN H H 1 8.392 0.001 . 1 . . . . . 164 ASN H . 52912 1 622 . 1 . 1 164 164 ASN C C 13 174.807 0.000 . 1 . . . . . 164 ASN C . 52912 1 623 . 1 . 1 164 164 ASN CA C 13 54.608 0.003 . 1 . . . . . 164 ASN CA . 52912 1 624 . 1 . 1 164 164 ASN CB C 13 36.167 0.009 . 1 . . . . . 164 ASN CB . 52912 1 625 . 1 . 1 164 164 ASN N N 15 112.513 0.017 . 1 . . . . . 164 ASN N . 52912 1 626 . 1 . 1 165 165 HIS H H 1 8.142 0.001 . 1 . . . . . 165 HIS H . 52912 1 627 . 1 . 1 165 165 HIS C C 13 171.556 0.004 . 1 . . . . . 165 HIS C . 52912 1 628 . 1 . 1 165 165 HIS CA C 13 55.246 0.001 . 1 . . . . . 165 HIS CA . 52912 1 629 . 1 . 1 165 165 HIS CB C 13 28.777 0.020 . 1 . . . . . 165 HIS CB . 52912 1 630 . 1 . 1 165 165 HIS N N 15 117.619 0.014 . 1 . . . . . 165 HIS N . 52912 1 631 . 1 . 1 166 166 ILE H H 1 7.293 0.002 . 1 . . . . . 166 ILE H . 52912 1 632 . 1 . 1 166 166 ILE C C 13 174.154 0.006 . 1 . . . . . 166 ILE C . 52912 1 633 . 1 . 1 166 166 ILE CA C 13 61.856 0.011 . 1 . . . . . 166 ILE CA . 52912 1 634 . 1 . 1 166 166 ILE CB C 13 38.828 0.198 . 1 . . . . . 166 ILE CB . 52912 1 635 . 1 . 1 166 166 ILE N N 15 119.047 0.023 . 1 . . . . . 166 ILE N . 52912 1 636 . 1 . 1 167 167 VAL H H 1 9.039 0.002 . 1 . . . . . 167 VAL H . 52912 1 637 . 1 . 1 167 167 VAL C C 13 173.880 0.011 . 1 . . . . . 167 VAL C . 52912 1 638 . 1 . 1 167 167 VAL CA C 13 61.336 0.027 . 1 . . . . . 167 VAL CA . 52912 1 639 . 1 . 1 167 167 VAL CB C 13 34.523 0.047 . 1 . . . . . 167 VAL CB . 52912 1 640 . 1 . 1 167 167 VAL N N 15 126.753 0.027 . 1 . . . . . 167 VAL N . 52912 1 641 . 1 . 1 168 168 PHE H H 1 8.971 0.004 . 1 . . . . . 168 PHE H . 52912 1 642 . 1 . 1 168 168 PHE CA C 13 55.003 0.000 . 1 . . . . . 168 PHE CA . 52912 1 643 . 1 . 1 168 168 PHE N N 15 125.363 0.009 . 1 . . . . . 168 PHE N . 52912 1 644 . 1 . 1 177 177 ASP C C 13 176.789 0.000 . 1 . . . . . 177 ASP C . 52912 1 645 . 1 . 1 177 177 ASP CA C 13 54.198 0.000 . 1 . . . . . 177 ASP CA . 52912 1 646 . 1 . 1 177 177 ASP CB C 13 41.296 0.000 . 1 . . . . . 177 ASP CB . 52912 1 647 . 1 . 1 178 178 GLY H H 1 8.441 0.013 . 1 . . . . . 178 GLY H . 52912 1 648 . 1 . 1 178 178 GLY C C 13 174.579 0.000 . 1 . . . . . 178 GLY C . 52912 1 649 . 1 . 1 178 178 GLY CA C 13 45.671 0.046 . 1 . . . . . 178 GLY CA . 52912 1 650 . 1 . 1 178 178 GLY N N 15 110.697 0.094 . 1 . . . . . 178 GLY N . 52912 1 651 . 1 . 1 179 179 SER H H 1 8.261 0.006 . 1 . . . . . 179 SER H . 52912 1 652 . 1 . 1 179 179 SER C C 13 174.515 0.000 . 1 . . . . . 179 SER C . 52912 1 653 . 1 . 1 179 179 SER CA C 13 58.753 0.057 . 1 . . . . . 179 SER CA . 52912 1 654 . 1 . 1 179 179 SER CB C 13 63.833 0.013 . 1 . . . . . 179 SER CB . 52912 1 655 . 1 . 1 179 179 SER N N 15 115.862 0.006 . 1 . . . . . 179 SER N . 52912 1 656 . 1 . 1 180 180 ALA H H 1 8.138 0.002 . 1 . . . . . 180 ALA H . 52912 1 657 . 1 . 1 180 180 ALA C C 13 177.457 0.000 . 1 . . . . . 180 ALA C . 52912 1 658 . 1 . 1 180 180 ALA CA C 13 52.761 0.000 . 1 . . . . . 180 ALA CA . 52912 1 659 . 1 . 1 180 180 ALA CB C 13 18.989 0.000 . 1 . . . . . 180 ALA CB . 52912 1 660 . 1 . 1 180 180 ALA N N 15 125.009 0.012 . 1 . . . . . 180 ALA N . 52912 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52912 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name ILV-methyl_group_assignments _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '2D 1H-13C HMQC' . . . 52912 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 52912 2 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 7 7 LEU HD11 H 1 0.827 0.000 . 2 . . . . . 7 LEU HD11 . 52912 2 2 . 1 . 1 7 7 LEU HD12 H 1 0.827 0.000 . 2 . . . . . 7 LEU HD12 . 52912 2 3 . 1 . 1 7 7 LEU HD13 H 1 0.827 0.000 . 2 . . . . . 7 LEU HD13 . 52912 2 4 . 1 . 1 7 7 LEU HD21 H 1 0.876 0.000 . 2 . . . . . 7 LEU HD21 . 52912 2 5 . 1 . 1 7 7 LEU HD22 H 1 0.876 0.000 . 2 . . . . . 7 LEU HD22 . 52912 2 6 . 1 . 1 7 7 LEU HD23 H 1 0.876 0.000 . 2 . . . . . 7 LEU HD23 . 52912 2 7 . 1 . 1 7 7 LEU CD1 C 13 24.030 0.000 . 2 . . . . . 7 LEU CD1 . 52912 2 8 . 1 . 1 7 7 LEU CD2 C 13 24.918 0.000 . 2 . . . . . 7 LEU CD2 . 52912 2 9 . 1 . 1 8 8 ILE HD11 H 1 0.710 0.000 . 1 . . . . . 8 ILE HD11 . 52912 2 10 . 1 . 1 8 8 ILE HD12 H 1 0.710 0.000 . 1 . . . . . 8 ILE HD12 . 52912 2 11 . 1 . 1 8 8 ILE HD13 H 1 0.710 0.000 . 1 . . . . . 8 ILE HD13 . 52912 2 12 . 1 . 1 8 8 ILE CD1 C 13 13.394 0.000 . 1 . . . . . 8 ILE CD1 . 52912 2 13 . 1 . 1 13 13 LEU HD11 H 1 0.719 0.000 . 2 . . . . . 13 LEU HD11 . 52912 2 14 . 1 . 1 13 13 LEU HD12 H 1 0.719 0.000 . 2 . . . . . 13 LEU HD12 . 52912 2 15 . 1 . 1 13 13 LEU HD13 H 1 0.719 0.000 . 2 . . . . . 13 LEU HD13 . 52912 2 16 . 1 . 1 13 13 LEU HD21 H 1 0.859 0.000 . 2 . . . . . 13 LEU HD21 . 52912 2 17 . 1 . 1 13 13 LEU HD22 H 1 0.859 0.000 . 2 . . . . . 13 LEU HD22 . 52912 2 18 . 1 . 1 13 13 LEU HD23 H 1 0.859 0.000 . 2 . . . . . 13 LEU HD23 . 52912 2 19 . 1 . 1 13 13 LEU CD1 C 13 23.252 0.000 . 2 . . . . . 13 LEU CD1 . 52912 2 20 . 1 . 1 13 13 LEU CD2 C 13 25.105 0.000 . 2 . . . . . 13 LEU CD2 . 52912 2 21 . 1 . 1 16 16 VAL HG11 H 1 0.453 0.000 . 2 . . . . . 16 VAL HG11 . 52912 2 22 . 1 . 1 16 16 VAL HG12 H 1 0.453 0.000 . 2 . . . . . 16 VAL HG12 . 52912 2 23 . 1 . 1 16 16 VAL HG13 H 1 0.453 0.000 . 2 . . . . . 16 VAL HG13 . 52912 2 24 . 1 . 1 16 16 VAL HG21 H 1 -0.199 0.000 . 2 . . . . . 16 VAL HG21 . 52912 2 25 . 1 . 1 16 16 VAL HG22 H 1 -0.199 0.000 . 2 . . . . . 16 VAL HG22 . 52912 2 26 . 1 . 1 16 16 VAL HG23 H 1 -0.199 0.000 . 2 . . . . . 16 VAL HG23 . 52912 2 27 . 1 . 1 16 16 VAL CG1 C 13 22.819 0.000 . 2 . . . . . 16 VAL CG1 . 52912 2 28 . 1 . 1 16 16 VAL CG2 C 13 18.776 0.000 . 2 . . . . . 16 VAL CG2 . 52912 2 29 . 1 . 1 18 18 LEU HD11 H 1 0.764 0.000 . 2 . . . . . 18 LEU HD11 . 52912 2 30 . 1 . 1 18 18 LEU HD12 H 1 0.764 0.000 . 2 . . . . . 18 LEU HD12 . 52912 2 31 . 1 . 1 18 18 LEU HD13 H 1 0.764 0.000 . 2 . . . . . 18 LEU HD13 . 52912 2 32 . 1 . 1 18 18 LEU HD21 H 1 0.655 0.000 . 2 . . . . . 18 LEU HD21 . 52912 2 33 . 1 . 1 18 18 LEU HD22 H 1 0.655 0.000 . 2 . . . . . 18 LEU HD22 . 52912 2 34 . 1 . 1 18 18 LEU HD23 H 1 0.655 0.000 . 2 . . . . . 18 LEU HD23 . 52912 2 35 . 1 . 1 18 18 LEU CD1 C 13 24.205 0.000 . 2 . . . . . 18 LEU CD1 . 52912 2 36 . 1 . 1 18 18 LEU CD2 C 13 25.862 0.000 . 2 . . . . . 18 LEU CD2 . 52912 2 37 . 1 . 1 34 34 VAL HG11 H 1 1.012 0.000 . 1 . . . . . 34 VAL HG11 . 52912 2 38 . 1 . 1 34 34 VAL HG12 H 1 1.012 0.000 . 1 . . . . . 34 VAL HG12 . 52912 2 39 . 1 . 1 34 34 VAL HG13 H 1 1.012 0.000 . 1 . . . . . 34 VAL HG13 . 52912 2 40 . 1 . 1 34 34 VAL CG1 C 13 21.537 0.000 . 1 . . . . . 34 VAL CG1 . 52912 2 41 . 1 . 1 36 36 VAL HG11 H 1 0.270 0.000 . 2 . . . . . 36 VAL HG11 . 52912 2 42 . 1 . 1 36 36 VAL HG12 H 1 0.270 0.000 . 2 . . . . . 36 VAL HG12 . 52912 2 43 . 1 . 1 36 36 VAL HG13 H 1 0.270 0.000 . 2 . . . . . 36 VAL HG13 . 52912 2 44 . 1 . 1 36 36 VAL HG21 H 1 -0.007 0.000 . 2 . . . . . 36 VAL HG21 . 52912 2 45 . 1 . 1 36 36 VAL HG22 H 1 -0.007 0.000 . 2 . . . . . 36 VAL HG22 . 52912 2 46 . 1 . 1 36 36 VAL HG23 H 1 -0.007 0.000 . 2 . . . . . 36 VAL HG23 . 52912 2 47 . 1 . 1 36 36 VAL CG1 C 13 20.091 0.000 . 2 . . . . . 36 VAL CG1 . 52912 2 48 . 1 . 1 36 36 VAL CG2 C 13 20.135 0.000 . 2 . . . . . 36 VAL CG2 . 52912 2 49 . 1 . 1 49 49 ILE HD11 H 1 0.906 0.000 . 1 . . . . . 49 ILE HD11 . 52912 2 50 . 1 . 1 49 49 ILE HD12 H 1 0.906 0.000 . 1 . . . . . 49 ILE HD12 . 52912 2 51 . 1 . 1 49 49 ILE HD13 H 1 0.906 0.000 . 1 . . . . . 49 ILE HD13 . 52912 2 52 . 1 . 1 49 49 ILE CD1 C 13 14.209 0.000 . 1 . . . . . 49 ILE CD1 . 52912 2 53 . 1 . 1 55 55 ILE HD11 H 1 0.628 0.000 . 1 . . . . . 55 ILE HD11 . 52912 2 54 . 1 . 1 55 55 ILE HD12 H 1 0.628 0.000 . 1 . . . . . 55 ILE HD12 . 52912 2 55 . 1 . 1 55 55 ILE HD13 H 1 0.628 0.000 . 1 . . . . . 55 ILE HD13 . 52912 2 56 . 1 . 1 55 55 ILE CD1 C 13 12.012 0.000 . 1 . . . . . 55 ILE CD1 . 52912 2 57 . 1 . 1 58 58 LEU HD11 H 1 0.613 0.000 . 2 . . . . . 58 LEU HD11 . 52912 2 58 . 1 . 1 58 58 LEU HD12 H 1 0.613 0.000 . 2 . . . . . 58 LEU HD12 . 52912 2 59 . 1 . 1 58 58 LEU HD13 H 1 0.613 0.000 . 2 . . . . . 58 LEU HD13 . 52912 2 60 . 1 . 1 58 58 LEU HD21 H 1 0.294 0.000 . 2 . . . . . 58 LEU HD21 . 52912 2 61 . 1 . 1 58 58 LEU HD22 H 1 0.294 0.000 . 2 . . . . . 58 LEU HD22 . 52912 2 62 . 1 . 1 58 58 LEU HD23 H 1 0.294 0.000 . 2 . . . . . 58 LEU HD23 . 52912 2 63 . 1 . 1 58 58 LEU CD1 C 13 26.150 0.000 . 2 . . . . . 58 LEU CD1 . 52912 2 64 . 1 . 1 58 58 LEU CD2 C 13 22.323 0.000 . 2 . . . . . 58 LEU CD2 . 52912 2 65 . 1 . 1 66 66 VAL HG11 H 1 0.550 0.000 . 2 . . . . . 66 VAL HG11 . 52912 2 66 . 1 . 1 66 66 VAL HG12 H 1 0.550 0.000 . 2 . . . . . 66 VAL HG12 . 52912 2 67 . 1 . 1 66 66 VAL HG13 H 1 0.550 0.000 . 2 . . . . . 66 VAL HG13 . 52912 2 68 . 1 . 1 66 66 VAL HG21 H 1 0.476 0.000 . 2 . . . . . 66 VAL HG21 . 52912 2 69 . 1 . 1 66 66 VAL HG22 H 1 0.476 0.000 . 2 . . . . . 66 VAL HG22 . 52912 2 70 . 1 . 1 66 66 VAL HG23 H 1 0.476 0.000 . 2 . . . . . 66 VAL HG23 . 52912 2 71 . 1 . 1 66 66 VAL CG1 C 13 23.824 0.000 . 2 . . . . . 66 VAL CG1 . 52912 2 72 . 1 . 1 66 66 VAL CG2 C 13 20.663 0.000 . 2 . . . . . 66 VAL CG2 . 52912 2 73 . 1 . 1 83 83 LEU HD11 H 1 0.663 0.000 . 2 . . . . . 83 LEU HD11 . 52912 2 74 . 1 . 1 83 83 LEU HD12 H 1 0.663 0.000 . 2 . . . . . 83 LEU HD12 . 52912 2 75 . 1 . 1 83 83 LEU HD13 H 1 0.663 0.000 . 2 . . . . . 83 LEU HD13 . 52912 2 76 . 1 . 1 83 83 LEU HD21 H 1 0.119 0.000 . 2 . . . . . 83 LEU HD21 . 52912 2 77 . 1 . 1 83 83 LEU HD22 H 1 0.119 0.000 . 2 . . . . . 83 LEU HD22 . 52912 2 78 . 1 . 1 83 83 LEU HD23 H 1 0.119 0.000 . 2 . . . . . 83 LEU HD23 . 52912 2 79 . 1 . 1 83 83 LEU CD1 C 13 26.719 0.000 . 2 . . . . . 83 LEU CD1 . 52912 2 80 . 1 . 1 83 83 LEU CD2 C 13 25.204 0.000 . 2 . . . . . 83 LEU CD2 . 52912 2 81 . 1 . 1 84 84 VAL HG11 H 1 1.180 0.000 . 2 . . . . . 84 VAL HG11 . 52912 2 82 . 1 . 1 84 84 VAL HG12 H 1 1.180 0.000 . 2 . . . . . 84 VAL HG12 . 52912 2 83 . 1 . 1 84 84 VAL HG13 H 1 1.180 0.000 . 2 . . . . . 84 VAL HG13 . 52912 2 84 . 1 . 1 84 84 VAL HG21 H 1 1.156 0.000 . 2 . . . . . 84 VAL HG21 . 52912 2 85 . 1 . 1 84 84 VAL HG22 H 1 1.156 0.000 . 2 . . . . . 84 VAL HG22 . 52912 2 86 . 1 . 1 84 84 VAL HG23 H 1 1.156 0.000 . 2 . . . . . 84 VAL HG23 . 52912 2 87 . 1 . 1 84 84 VAL CG1 C 13 20.909 0.000 . 2 . . . . . 84 VAL CG1 . 52912 2 88 . 1 . 1 84 84 VAL CG2 C 13 21.448 0.000 . 2 . . . . . 84 VAL CG2 . 52912 2 89 . 1 . 1 94 94 LEU HD11 H 1 1.015 0.000 . 2 . . . . . 94 LEU HD11 . 52912 2 90 . 1 . 1 94 94 LEU HD12 H 1 1.015 0.000 . 2 . . . . . 94 LEU HD12 . 52912 2 91 . 1 . 1 94 94 LEU HD13 H 1 1.015 0.000 . 2 . . . . . 94 LEU HD13 . 52912 2 92 . 1 . 1 94 94 LEU HD21 H 1 0.970 0.000 . 2 . . . . . 94 LEU HD21 . 52912 2 93 . 1 . 1 94 94 LEU HD22 H 1 0.970 0.000 . 2 . . . . . 94 LEU HD22 . 52912 2 94 . 1 . 1 94 94 LEU HD23 H 1 0.970 0.000 . 2 . . . . . 94 LEU HD23 . 52912 2 95 . 1 . 1 94 94 LEU CD1 C 13 27.613 0.000 . 2 . . . . . 94 LEU CD1 . 52912 2 96 . 1 . 1 94 94 LEU CD2 C 13 25.050 0.000 . 2 . . . . . 94 LEU CD2 . 52912 2 97 . 1 . 1 97 97 ILE HD11 H 1 0.904 0.000 . 1 . . . . . 97 ILE HD11 . 52912 2 98 . 1 . 1 97 97 ILE HD12 H 1 0.904 0.000 . 1 . . . . . 97 ILE HD12 . 52912 2 99 . 1 . 1 97 97 ILE HD13 H 1 0.904 0.000 . 1 . . . . . 97 ILE HD13 . 52912 2 100 . 1 . 1 97 97 ILE CD1 C 13 13.221 0.000 . 1 . . . . . 97 ILE CD1 . 52912 2 101 . 1 . 1 107 107 LEU HD11 H 1 0.938 0.000 . 2 . . . . . 107 LEU HD11 . 52912 2 102 . 1 . 1 107 107 LEU HD12 H 1 0.938 0.000 . 2 . . . . . 107 LEU HD12 . 52912 2 103 . 1 . 1 107 107 LEU HD13 H 1 0.938 0.000 . 2 . . . . . 107 LEU HD13 . 52912 2 104 . 1 . 1 107 107 LEU HD21 H 1 0.983 0.000 . 2 . . . . . 107 LEU HD21 . 52912 2 105 . 1 . 1 107 107 LEU HD22 H 1 0.983 0.000 . 2 . . . . . 107 LEU HD22 . 52912 2 106 . 1 . 1 107 107 LEU HD23 H 1 0.983 0.000 . 2 . . . . . 107 LEU HD23 . 52912 2 107 . 1 . 1 107 107 LEU CD1 C 13 25.351 0.000 . 2 . . . . . 107 LEU CD1 . 52912 2 108 . 1 . 1 107 107 LEU CD2 C 13 25.215 0.000 . 2 . . . . . 107 LEU CD2 . 52912 2 109 . 1 . 1 108 108 VAL HG11 H 1 0.095 0.000 . 2 . . . . . 108 VAL HG11 . 52912 2 110 . 1 . 1 108 108 VAL HG12 H 1 0.095 0.000 . 2 . . . . . 108 VAL HG12 . 52912 2 111 . 1 . 1 108 108 VAL HG13 H 1 0.095 0.000 . 2 . . . . . 108 VAL HG13 . 52912 2 112 . 1 . 1 108 108 VAL HG21 H 1 0.736 0.000 . 2 . . . . . 108 VAL HG21 . 52912 2 113 . 1 . 1 108 108 VAL HG22 H 1 0.736 0.000 . 2 . . . . . 108 VAL HG22 . 52912 2 114 . 1 . 1 108 108 VAL HG23 H 1 0.736 0.000 . 2 . . . . . 108 VAL HG23 . 52912 2 115 . 1 . 1 108 108 VAL CG1 C 13 20.354 0.000 . 2 . . . . . 108 VAL CG1 . 52912 2 116 . 1 . 1 108 108 VAL CG2 C 13 22.442 0.000 . 2 . . . . . 108 VAL CG2 . 52912 2 117 . 1 . 1 110 110 VAL HG11 H 1 0.534 0.000 . 2 . . . . . 110 VAL HG11 . 52912 2 118 . 1 . 1 110 110 VAL HG12 H 1 0.534 0.000 . 2 . . . . . 110 VAL HG12 . 52912 2 119 . 1 . 1 110 110 VAL HG13 H 1 0.534 0.000 . 2 . . . . . 110 VAL HG13 . 52912 2 120 . 1 . 1 110 110 VAL HG21 H 1 0.153 0.000 . 2 . . . . . 110 VAL HG21 . 52912 2 121 . 1 . 1 110 110 VAL HG22 H 1 0.153 0.000 . 2 . . . . . 110 VAL HG22 . 52912 2 122 . 1 . 1 110 110 VAL HG23 H 1 0.153 0.000 . 2 . . . . . 110 VAL HG23 . 52912 2 123 . 1 . 1 110 110 VAL CG1 C 13 20.384 0.000 . 2 . . . . . 110 VAL CG1 . 52912 2 124 . 1 . 1 110 110 VAL CG2 C 13 19.390 0.000 . 2 . . . . . 110 VAL CG2 . 52912 2 125 . 1 . 1 111 111 VAL HG11 H 1 0.418 0.000 . 2 . . . . . 111 VAL HG11 . 52912 2 126 . 1 . 1 111 111 VAL HG12 H 1 0.418 0.000 . 2 . . . . . 111 VAL HG12 . 52912 2 127 . 1 . 1 111 111 VAL HG13 H 1 0.418 0.000 . 2 . . . . . 111 VAL HG13 . 52912 2 128 . 1 . 1 111 111 VAL HG21 H 1 0.991 0.000 . 2 . . . . . 111 VAL HG21 . 52912 2 129 . 1 . 1 111 111 VAL HG22 H 1 0.991 0.000 . 2 . . . . . 111 VAL HG22 . 52912 2 130 . 1 . 1 111 111 VAL HG23 H 1 0.991 0.000 . 2 . . . . . 111 VAL HG23 . 52912 2 131 . 1 . 1 111 111 VAL CG1 C 13 20.535 0.000 . 2 . . . . . 111 VAL CG1 . 52912 2 132 . 1 . 1 111 111 VAL CG2 C 13 21.993 0.000 . 2 . . . . . 111 VAL CG2 . 52912 2 133 . 1 . 1 121 121 VAL HG11 H 1 0.296 0.000 . 2 . . . . . 121 VAL HG11 . 52912 2 134 . 1 . 1 121 121 VAL HG12 H 1 0.296 0.000 . 2 . . . . . 121 VAL HG12 . 52912 2 135 . 1 . 1 121 121 VAL HG13 H 1 0.296 0.000 . 2 . . . . . 121 VAL HG13 . 52912 2 136 . 1 . 1 121 121 VAL HG21 H 1 0.763 0.000 . 2 . . . . . 121 VAL HG21 . 52912 2 137 . 1 . 1 121 121 VAL HG22 H 1 0.763 0.000 . 2 . . . . . 121 VAL HG22 . 52912 2 138 . 1 . 1 121 121 VAL HG23 H 1 0.763 0.000 . 2 . . . . . 121 VAL HG23 . 52912 2 139 . 1 . 1 121 121 VAL CG1 C 13 23.830 0.000 . 2 . . . . . 121 VAL CG1 . 52912 2 140 . 1 . 1 121 121 VAL CG2 C 13 22.366 0.000 . 2 . . . . . 121 VAL CG2 . 52912 2 141 . 1 . 1 126 126 VAL HG11 H 1 0.818 0.000 . 2 . . . . . 126 VAL HG11 . 52912 2 142 . 1 . 1 126 126 VAL HG12 H 1 0.818 0.000 . 2 . . . . . 126 VAL HG12 . 52912 2 143 . 1 . 1 126 126 VAL HG13 H 1 0.818 0.000 . 2 . . . . . 126 VAL HG13 . 52912 2 144 . 1 . 1 126 126 VAL HG21 H 1 0.848 0.000 . 2 . . . . . 126 VAL HG21 . 52912 2 145 . 1 . 1 126 126 VAL HG22 H 1 0.848 0.000 . 2 . . . . . 126 VAL HG22 . 52912 2 146 . 1 . 1 126 126 VAL HG23 H 1 0.848 0.000 . 2 . . . . . 126 VAL HG23 . 52912 2 147 . 1 . 1 126 126 VAL CG1 C 13 21.515 0.000 . 2 . . . . . 126 VAL CG1 . 52912 2 148 . 1 . 1 126 126 VAL CG2 C 13 21.571 0.000 . 2 . . . . . 126 VAL CG2 . 52912 2 149 . 1 . 1 135 135 ILE HD11 H 1 1.121 0.000 . 1 . . . . . 135 ILE HD11 . 52912 2 150 . 1 . 1 135 135 ILE HD12 H 1 1.121 0.000 . 1 . . . . . 135 ILE HD12 . 52912 2 151 . 1 . 1 135 135 ILE HD13 H 1 1.121 0.000 . 1 . . . . . 135 ILE HD13 . 52912 2 152 . 1 . 1 135 135 ILE CD1 C 13 17.076 0.000 . 1 . . . . . 135 ILE CD1 . 52912 2 153 . 1 . 1 137 137 LEU HD11 H 1 0.860 0.000 . 1 . . . . . 137 LEU HD11 . 52912 2 154 . 1 . 1 137 137 LEU HD12 H 1 0.860 0.000 . 1 . . . . . 137 LEU HD12 . 52912 2 155 . 1 . 1 137 137 LEU HD13 H 1 0.860 0.000 . 1 . . . . . 137 LEU HD13 . 52912 2 156 . 1 . 1 137 137 LEU CD1 C 13 22.615 0.000 . 1 . . . . . 137 LEU CD1 . 52912 2 157 . 1 . 1 144 144 LEU HD11 H 1 0.946 0.000 . 1 . . . . . 144 LEU HD11 . 52912 2 158 . 1 . 1 144 144 LEU HD12 H 1 0.946 0.000 . 1 . . . . . 144 LEU HD12 . 52912 2 159 . 1 . 1 144 144 LEU HD13 H 1 0.946 0.000 . 1 . . . . . 144 LEU HD13 . 52912 2 160 . 1 . 1 144 144 LEU CD1 C 13 25.682 0.000 . 1 . . . . . 144 LEU CD1 . 52912 2 161 . 1 . 1 148 148 LEU HD11 H 1 0.374 0.000 . 2 . . . . . 148 LEU HD11 . 52912 2 162 . 1 . 1 148 148 LEU HD12 H 1 0.374 0.000 . 2 . . . . . 148 LEU HD12 . 52912 2 163 . 1 . 1 148 148 LEU HD13 H 1 0.374 0.000 . 2 . . . . . 148 LEU HD13 . 52912 2 164 . 1 . 1 148 148 LEU HD21 H 1 0.782 0.000 . 2 . . . . . 148 LEU HD21 . 52912 2 165 . 1 . 1 148 148 LEU HD22 H 1 0.782 0.000 . 2 . . . . . 148 LEU HD22 . 52912 2 166 . 1 . 1 148 148 LEU HD23 H 1 0.782 0.000 . 2 . . . . . 148 LEU HD23 . 52912 2 167 . 1 . 1 148 148 LEU CD1 C 13 22.743 0.000 . 2 . . . . . 148 LEU CD1 . 52912 2 168 . 1 . 1 148 148 LEU CD2 C 13 25.686 0.000 . 2 . . . . . 148 LEU CD2 . 52912 2 169 . 1 . 1 153 153 ILE HD11 H 1 1.074 0.000 . 1 . . . . . 153 ILE HD11 . 52912 2 170 . 1 . 1 153 153 ILE HD12 H 1 1.074 0.000 . 1 . . . . . 153 ILE HD12 . 52912 2 171 . 1 . 1 153 153 ILE HD13 H 1 1.074 0.000 . 1 . . . . . 153 ILE HD13 . 52912 2 172 . 1 . 1 153 153 ILE CD1 C 13 14.278 0.000 . 1 . . . . . 153 ILE CD1 . 52912 2 173 . 1 . 1 159 159 LEU HD11 H 1 0.572 0.000 . 2 . . . . . 159 LEU HD11 . 52912 2 174 . 1 . 1 159 159 LEU HD12 H 1 0.572 0.000 . 2 . . . . . 159 LEU HD12 . 52912 2 175 . 1 . 1 159 159 LEU HD13 H 1 0.572 0.000 . 2 . . . . . 159 LEU HD13 . 52912 2 176 . 1 . 1 159 159 LEU HD21 H 1 0.376 0.000 . 2 . . . . . 159 LEU HD21 . 52912 2 177 . 1 . 1 159 159 LEU HD22 H 1 0.376 0.000 . 2 . . . . . 159 LEU HD22 . 52912 2 178 . 1 . 1 159 159 LEU HD23 H 1 0.376 0.000 . 2 . . . . . 159 LEU HD23 . 52912 2 179 . 1 . 1 159 159 LEU CD1 C 13 26.538 0.000 . 2 . . . . . 159 LEU CD1 . 52912 2 180 . 1 . 1 159 159 LEU CD2 C 13 21.685 0.000 . 2 . . . . . 159 LEU CD2 . 52912 2 181 . 1 . 1 161 161 LEU HD11 H 1 0.572 0.000 . 2 . . . . . 161 LEU HD11 . 52912 2 182 . 1 . 1 161 161 LEU HD12 H 1 0.572 0.000 . 2 . . . . . 161 LEU HD12 . 52912 2 183 . 1 . 1 161 161 LEU HD13 H 1 0.572 0.000 . 2 . . . . . 161 LEU HD13 . 52912 2 184 . 1 . 1 161 161 LEU HD21 H 1 0.744 0.000 . 2 . . . . . 161 LEU HD21 . 52912 2 185 . 1 . 1 161 161 LEU HD22 H 1 0.744 0.000 . 2 . . . . . 161 LEU HD22 . 52912 2 186 . 1 . 1 161 161 LEU HD23 H 1 0.744 0.000 . 2 . . . . . 161 LEU HD23 . 52912 2 187 . 1 . 1 161 161 LEU CD1 C 13 23.035 0.000 . 2 . . . . . 161 LEU CD1 . 52912 2 188 . 1 . 1 161 161 LEU CD2 C 13 25.796 0.000 . 2 . . . . . 161 LEU CD2 . 52912 2 189 . 1 . 1 166 166 ILE HD11 H 1 0.722 0.000 . 1 . . . . . 166 ILE HD11 . 52912 2 190 . 1 . 1 166 166 ILE HD12 H 1 0.722 0.000 . 1 . . . . . 166 ILE HD12 . 52912 2 191 . 1 . 1 166 166 ILE HD13 H 1 0.722 0.000 . 1 . . . . . 166 ILE HD13 . 52912 2 192 . 1 . 1 166 166 ILE CD1 C 13 15.820 0.000 . 1 . . . . . 166 ILE CD1 . 52912 2 193 . 1 . 1 167 167 VAL HG11 H 1 0.704 0.000 . 1 . . . . . 167 VAL HG11 . 52912 2 194 . 1 . 1 167 167 VAL HG12 H 1 0.704 0.000 . 1 . . . . . 167 VAL HG12 . 52912 2 195 . 1 . 1 167 167 VAL HG13 H 1 0.704 0.000 . 1 . . . . . 167 VAL HG13 . 52912 2 196 . 1 . 1 167 167 VAL CG1 C 13 21.102 0.000 . 1 . . . . . 167 VAL CG1 . 52912 2 197 . 1 . 1 176 176 ILE HD11 H 1 0.823 0.000 . 1 . . . . . 176 ILE HD11 . 52912 2 198 . 1 . 1 176 176 ILE HD12 H 1 0.823 0.000 . 1 . . . . . 176 ILE HD12 . 52912 2 199 . 1 . 1 176 176 ILE HD13 H 1 0.823 0.000 . 1 . . . . . 176 ILE HD13 . 52912 2 200 . 1 . 1 176 176 ILE CD1 C 13 12.911 0.000 . 1 . . . . . 176 ILE CD1 . 52912 2 stop_ save_