data_50845 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50845 _Entry.Title ; Prefoldin Pyrococcus Horikoshii ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-24 _Entry.Accession_date 2021-03-24 _Entry.Last_release_date 2021-04-08 _Entry.Original_release_date 2021-04-08 _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 Ricarda Toerner . . . 0000-0002-0775-2075 50845 2 Jerome Boisbouvier . . . . 50845 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 6 50845 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 753 50845 '15N chemical shifts' 216 50845 '1H chemical shifts' 606 50845 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-14 2021-03-24 update BMRB 'update entry citation' 50845 1 . . 2021-05-27 2021-03-24 original author 'original release' 50845 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50845 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33988824 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone and methyl resonances assignment of the 87 kDa prefoldin from Pyrococcus horikoshii ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 351 _Citation.Page_last 360 _Citation.Year 2021 _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 Ricarda Toerner . . . . 50845 1 2 Faustine Henot . . . . 50845 1 3 Rida Awad . . . . 50845 1 4 Pavel Macek . . . . 50845 1 5 Pierre Gans . . . . 50845 1 6 Jerome Boisbouvier . . . . 50845 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50845 _Assembly.ID 1 _Assembly.Name PhPFD _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 87600 _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 'PhPFD beta' 1 $entity_1 . . yes native no no . . . 50845 1 2 'PhPFD alpha' 2 $entity_2 . . yes native yes no . . . 50845 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2ZDI . . X-ray . . . 50845 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50845 _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 ; MQNIPPQVQAMLGQLDTYQQ QLQLVIQQKQKVQADLNEAK KALEEIETLPDDAQIYKTVG TLIVKTTKEKAVQELKEKIE TLEVRLNALNRQEQKINEKV KELTQKIQAALRPPTAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Due to the positions of the beta subunits in the heterohexameric complex, shifts are partly doubled for this subunit. Therefore beta (beta_a) and beta' (beta_b) are distinguished. For more information see associated publication. ; _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 co-chaperonin 50845 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 . MET . 50845 1 2 . GLN . 50845 1 3 . ASN . 50845 1 4 . ILE . 50845 1 5 . PRO . 50845 1 6 . PRO . 50845 1 7 . GLN . 50845 1 8 . VAL . 50845 1 9 . GLN . 50845 1 10 . ALA . 50845 1 11 . MET . 50845 1 12 . LEU . 50845 1 13 . GLY . 50845 1 14 . GLN . 50845 1 15 . LEU . 50845 1 16 . ASP . 50845 1 17 . THR . 50845 1 18 . TYR . 50845 1 19 . GLN . 50845 1 20 . GLN . 50845 1 21 . GLN . 50845 1 22 . LEU . 50845 1 23 . GLN . 50845 1 24 . LEU . 50845 1 25 . VAL . 50845 1 26 . ILE . 50845 1 27 . GLN . 50845 1 28 . GLN . 50845 1 29 . LYS . 50845 1 30 . GLN . 50845 1 31 . LYS . 50845 1 32 . VAL . 50845 1 33 . GLN . 50845 1 34 . ALA . 50845 1 35 . ASP . 50845 1 36 . LEU . 50845 1 37 . ASN . 50845 1 38 . GLU . 50845 1 39 . ALA . 50845 1 40 . LYS . 50845 1 41 . LYS . 50845 1 42 . ALA . 50845 1 43 . LEU . 50845 1 44 . GLU . 50845 1 45 . GLU . 50845 1 46 . ILE . 50845 1 47 . GLU . 50845 1 48 . THR . 50845 1 49 . LEU . 50845 1 50 . PRO . 50845 1 51 . ASP . 50845 1 52 . ASP . 50845 1 53 . ALA . 50845 1 54 . GLN . 50845 1 55 . ILE . 50845 1 56 . TYR . 50845 1 57 . LYS . 50845 1 58 . THR . 50845 1 59 . VAL . 50845 1 60 . GLY . 50845 1 61 . THR . 50845 1 62 . LEU . 50845 1 63 . ILE . 50845 1 64 . VAL . 50845 1 65 . LYS . 50845 1 66 . THR . 50845 1 67 . THR . 50845 1 68 . LYS . 50845 1 69 . GLU . 50845 1 70 . LYS . 50845 1 71 . ALA . 50845 1 72 . VAL . 50845 1 73 . GLN . 50845 1 74 . GLU . 50845 1 75 . LEU . 50845 1 76 . LYS . 50845 1 77 . GLU . 50845 1 78 . LYS . 50845 1 79 . ILE . 50845 1 80 . GLU . 50845 1 81 . THR . 50845 1 82 . LEU . 50845 1 83 . GLU . 50845 1 84 . VAL . 50845 1 85 . ARG . 50845 1 86 . LEU . 50845 1 87 . ASN . 50845 1 88 . ALA . 50845 1 89 . LEU . 50845 1 90 . ASN . 50845 1 91 . ARG . 50845 1 92 . GLN . 50845 1 93 . GLU . 50845 1 94 . GLN . 50845 1 95 . LYS . 50845 1 96 . ILE . 50845 1 97 . ASN . 50845 1 98 . GLU . 50845 1 99 . LYS . 50845 1 100 . VAL . 50845 1 101 . LYS . 50845 1 102 . GLU . 50845 1 103 . LEU . 50845 1 104 . THR . 50845 1 105 . GLN . 50845 1 106 . LYS . 50845 1 107 . ILE . 50845 1 108 . GLN . 50845 1 109 . ALA . 50845 1 110 . ALA . 50845 1 111 . LEU . 50845 1 112 . ARG . 50845 1 113 . PRO . 50845 1 114 . PRO . 50845 1 115 . THR . 50845 1 116 . ALA . 50845 1 117 . GLY . 50845 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50845 1 . GLN 2 2 50845 1 . ASN 3 3 50845 1 . ILE 4 4 50845 1 . PRO 5 5 50845 1 . PRO 6 6 50845 1 . GLN 7 7 50845 1 . VAL 8 8 50845 1 . GLN 9 9 50845 1 . ALA 10 10 50845 1 . MET 11 11 50845 1 . LEU 12 12 50845 1 . GLY 13 13 50845 1 . GLN 14 14 50845 1 . LEU 15 15 50845 1 . ASP 16 16 50845 1 . THR 17 17 50845 1 . TYR 18 18 50845 1 . GLN 19 19 50845 1 . GLN 20 20 50845 1 . GLN 21 21 50845 1 . LEU 22 22 50845 1 . GLN 23 23 50845 1 . LEU 24 24 50845 1 . VAL 25 25 50845 1 . ILE 26 26 50845 1 . GLN 27 27 50845 1 . GLN 28 28 50845 1 . LYS 29 29 50845 1 . GLN 30 30 50845 1 . LYS 31 31 50845 1 . VAL 32 32 50845 1 . GLN 33 33 50845 1 . ALA 34 34 50845 1 . ASP 35 35 50845 1 . LEU 36 36 50845 1 . ASN 37 37 50845 1 . GLU 38 38 50845 1 . ALA 39 39 50845 1 . LYS 40 40 50845 1 . LYS 41 41 50845 1 . ALA 42 42 50845 1 . LEU 43 43 50845 1 . GLU 44 44 50845 1 . GLU 45 45 50845 1 . ILE 46 46 50845 1 . GLU 47 47 50845 1 . THR 48 48 50845 1 . LEU 49 49 50845 1 . PRO 50 50 50845 1 . ASP 51 51 50845 1 . ASP 52 52 50845 1 . ALA 53 53 50845 1 . GLN 54 54 50845 1 . ILE 55 55 50845 1 . TYR 56 56 50845 1 . LYS 57 57 50845 1 . THR 58 58 50845 1 . VAL 59 59 50845 1 . GLY 60 60 50845 1 . THR 61 61 50845 1 . LEU 62 62 50845 1 . ILE 63 63 50845 1 . VAL 64 64 50845 1 . LYS 65 65 50845 1 . THR 66 66 50845 1 . THR 67 67 50845 1 . LYS 68 68 50845 1 . GLU 69 69 50845 1 . LYS 70 70 50845 1 . ALA 71 71 50845 1 . VAL 72 72 50845 1 . GLN 73 73 50845 1 . GLU 74 74 50845 1 . LEU 75 75 50845 1 . LYS 76 76 50845 1 . GLU 77 77 50845 1 . LYS 78 78 50845 1 . ILE 79 79 50845 1 . GLU 80 80 50845 1 . THR 81 81 50845 1 . LEU 82 82 50845 1 . GLU 83 83 50845 1 . VAL 84 84 50845 1 . ARG 85 85 50845 1 . LEU 86 86 50845 1 . ASN 87 87 50845 1 . ALA 88 88 50845 1 . LEU 89 89 50845 1 . ASN 90 90 50845 1 . ARG 91 91 50845 1 . GLN 92 92 50845 1 . GLU 93 93 50845 1 . GLN 94 94 50845 1 . LYS 95 95 50845 1 . ILE 96 96 50845 1 . ASN 97 97 50845 1 . GLU 98 98 50845 1 . LYS 99 99 50845 1 . VAL 100 100 50845 1 . LYS 101 101 50845 1 . GLU 102 102 50845 1 . LEU 103 103 50845 1 . THR 104 104 50845 1 . GLN 105 105 50845 1 . LYS 106 106 50845 1 . ILE 107 107 50845 1 . GLN 108 108 50845 1 . ALA 109 109 50845 1 . ALA 110 110 50845 1 . LEU 111 111 50845 1 . ARG 112 112 50845 1 . PRO 113 113 50845 1 . PRO 114 114 50845 1 . THR 115 115 50845 1 . ALA 116 116 50845 1 . GLY 117 117 50845 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50845 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; MAQNNKELEKLAYEYQVLQA QAQILAQNLELLNLAKAEVQ TVRETLENLKKIEEEKPEIL VPIGAGSFLKGVIVDKNNAI VSVGSGYAVERSIDEAIGFL EKRLKEYDEAIKKTQGALAE LEKRIGEVARKAQEVQQKQS MTSFKVKK ; _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 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50845 2 2 . ALA . 50845 2 3 . GLN . 50845 2 4 . ASN . 50845 2 5 . ASN . 50845 2 6 . LYS . 50845 2 7 . GLU . 50845 2 8 . LEU . 50845 2 9 . GLU . 50845 2 10 . LYS . 50845 2 11 . LEU . 50845 2 12 . ALA . 50845 2 13 . TYR . 50845 2 14 . GLU . 50845 2 15 . TYR . 50845 2 16 . GLN . 50845 2 17 . VAL . 50845 2 18 . LEU . 50845 2 19 . GLN . 50845 2 20 . ALA . 50845 2 21 . GLN . 50845 2 22 . ALA . 50845 2 23 . GLN . 50845 2 24 . ILE . 50845 2 25 . LEU . 50845 2 26 . ALA . 50845 2 27 . GLN . 50845 2 28 . ASN . 50845 2 29 . LEU . 50845 2 30 . GLU . 50845 2 31 . LEU . 50845 2 32 . LEU . 50845 2 33 . ASN . 50845 2 34 . LEU . 50845 2 35 . ALA . 50845 2 36 . LYS . 50845 2 37 . ALA . 50845 2 38 . GLU . 50845 2 39 . VAL . 50845 2 40 . GLN . 50845 2 41 . THR . 50845 2 42 . VAL . 50845 2 43 . ARG . 50845 2 44 . GLU . 50845 2 45 . THR . 50845 2 46 . LEU . 50845 2 47 . GLU . 50845 2 48 . ASN . 50845 2 49 . LEU . 50845 2 50 . LYS . 50845 2 51 . LYS . 50845 2 52 . ILE . 50845 2 53 . GLU . 50845 2 54 . GLU . 50845 2 55 . GLU . 50845 2 56 . LYS . 50845 2 57 . PRO . 50845 2 58 . GLU . 50845 2 59 . ILE . 50845 2 60 . LEU . 50845 2 61 . VAL . 50845 2 62 . PRO . 50845 2 63 . ILE . 50845 2 64 . GLY . 50845 2 65 . ALA . 50845 2 66 . GLY . 50845 2 67 . SER . 50845 2 68 . PHE . 50845 2 69 . LEU . 50845 2 70 . LYS . 50845 2 71 . GLY . 50845 2 72 . VAL . 50845 2 73 . ILE . 50845 2 74 . VAL . 50845 2 75 . ASP . 50845 2 76 . LYS . 50845 2 77 . ASN . 50845 2 78 . ASN . 50845 2 79 . ALA . 50845 2 80 . ILE . 50845 2 81 . VAL . 50845 2 82 . SER . 50845 2 83 . VAL . 50845 2 84 . GLY . 50845 2 85 . SER . 50845 2 86 . GLY . 50845 2 87 . TYR . 50845 2 88 . ALA . 50845 2 89 . VAL . 50845 2 90 . GLU . 50845 2 91 . ARG . 50845 2 92 . SER . 50845 2 93 . ILE . 50845 2 94 . ASP . 50845 2 95 . GLU . 50845 2 96 . ALA . 50845 2 97 . ILE . 50845 2 98 . GLY . 50845 2 99 . PHE . 50845 2 100 . LEU . 50845 2 101 . GLU . 50845 2 102 . LYS . 50845 2 103 . ARG . 50845 2 104 . LEU . 50845 2 105 . LYS . 50845 2 106 . GLU . 50845 2 107 . TYR . 50845 2 108 . ASP . 50845 2 109 . GLU . 50845 2 110 . ALA . 50845 2 111 . ILE . 50845 2 112 . LYS . 50845 2 113 . LYS . 50845 2 114 . THR . 50845 2 115 . GLN . 50845 2 116 . GLY . 50845 2 117 . ALA . 50845 2 118 . LEU . 50845 2 119 . ALA . 50845 2 120 . GLU . 50845 2 121 . LEU . 50845 2 122 . GLU . 50845 2 123 . LYS . 50845 2 124 . ARG . 50845 2 125 . ILE . 50845 2 126 . GLY . 50845 2 127 . GLU . 50845 2 128 . VAL . 50845 2 129 . ALA . 50845 2 130 . ARG . 50845 2 131 . LYS . 50845 2 132 . ALA . 50845 2 133 . GLN . 50845 2 134 . GLU . 50845 2 135 . VAL . 50845 2 136 . GLN . 50845 2 137 . GLN . 50845 2 138 . LYS . 50845 2 139 . GLN . 50845 2 140 . SER . 50845 2 141 . MET . 50845 2 142 . THR . 50845 2 143 . SER . 50845 2 144 . PHE . 50845 2 145 . LYS . 50845 2 146 . VAL . 50845 2 147 . LYS . 50845 2 148 . LYS . 50845 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50845 2 . ALA 2 2 50845 2 . GLN 3 3 50845 2 . ASN 4 4 50845 2 . ASN 5 5 50845 2 . LYS 6 6 50845 2 . GLU 7 7 50845 2 . LEU 8 8 50845 2 . GLU 9 9 50845 2 . LYS 10 10 50845 2 . LEU 11 11 50845 2 . ALA 12 12 50845 2 . TYR 13 13 50845 2 . GLU 14 14 50845 2 . TYR 15 15 50845 2 . GLN 16 16 50845 2 . VAL 17 17 50845 2 . LEU 18 18 50845 2 . GLN 19 19 50845 2 . ALA 20 20 50845 2 . GLN 21 21 50845 2 . ALA 22 22 50845 2 . GLN 23 23 50845 2 . ILE 24 24 50845 2 . LEU 25 25 50845 2 . ALA 26 26 50845 2 . GLN 27 27 50845 2 . ASN 28 28 50845 2 . LEU 29 29 50845 2 . GLU 30 30 50845 2 . LEU 31 31 50845 2 . LEU 32 32 50845 2 . ASN 33 33 50845 2 . LEU 34 34 50845 2 . ALA 35 35 50845 2 . LYS 36 36 50845 2 . ALA 37 37 50845 2 . GLU 38 38 50845 2 . VAL 39 39 50845 2 . GLN 40 40 50845 2 . THR 41 41 50845 2 . VAL 42 42 50845 2 . ARG 43 43 50845 2 . GLU 44 44 50845 2 . THR 45 45 50845 2 . LEU 46 46 50845 2 . GLU 47 47 50845 2 . ASN 48 48 50845 2 . LEU 49 49 50845 2 . LYS 50 50 50845 2 . LYS 51 51 50845 2 . ILE 52 52 50845 2 . GLU 53 53 50845 2 . GLU 54 54 50845 2 . GLU 55 55 50845 2 . LYS 56 56 50845 2 . PRO 57 57 50845 2 . GLU 58 58 50845 2 . ILE 59 59 50845 2 . LEU 60 60 50845 2 . VAL 61 61 50845 2 . PRO 62 62 50845 2 . ILE 63 63 50845 2 . GLY 64 64 50845 2 . ALA 65 65 50845 2 . GLY 66 66 50845 2 . SER 67 67 50845 2 . PHE 68 68 50845 2 . LEU 69 69 50845 2 . LYS 70 70 50845 2 . GLY 71 71 50845 2 . VAL 72 72 50845 2 . ILE 73 73 50845 2 . VAL 74 74 50845 2 . ASP 75 75 50845 2 . LYS 76 76 50845 2 . ASN 77 77 50845 2 . ASN 78 78 50845 2 . ALA 79 79 50845 2 . ILE 80 80 50845 2 . VAL 81 81 50845 2 . SER 82 82 50845 2 . VAL 83 83 50845 2 . GLY 84 84 50845 2 . SER 85 85 50845 2 . GLY 86 86 50845 2 . TYR 87 87 50845 2 . ALA 88 88 50845 2 . VAL 89 89 50845 2 . GLU 90 90 50845 2 . ARG 91 91 50845 2 . SER 92 92 50845 2 . ILE 93 93 50845 2 . ASP 94 94 50845 2 . GLU 95 95 50845 2 . ALA 96 96 50845 2 . ILE 97 97 50845 2 . GLY 98 98 50845 2 . PHE 99 99 50845 2 . LEU 100 100 50845 2 . GLU 101 101 50845 2 . LYS 102 102 50845 2 . ARG 103 103 50845 2 . LEU 104 104 50845 2 . LYS 105 105 50845 2 . GLU 106 106 50845 2 . TYR 107 107 50845 2 . ASP 108 108 50845 2 . GLU 109 109 50845 2 . ALA 110 110 50845 2 . ILE 111 111 50845 2 . LYS 112 112 50845 2 . LYS 113 113 50845 2 . THR 114 114 50845 2 . GLN 115 115 50845 2 . GLY 116 116 50845 2 . ALA 117 117 50845 2 . LEU 118 118 50845 2 . ALA 119 119 50845 2 . GLU 120 120 50845 2 . LEU 121 121 50845 2 . GLU 122 122 50845 2 . LYS 123 123 50845 2 . ARG 124 124 50845 2 . ILE 125 125 50845 2 . GLY 126 126 50845 2 . GLU 127 127 50845 2 . VAL 128 128 50845 2 . ALA 129 129 50845 2 . ARG 130 130 50845 2 . LYS 131 131 50845 2 . ALA 132 132 50845 2 . GLN 133 133 50845 2 . GLU 134 134 50845 2 . VAL 135 135 50845 2 . GLN 136 136 50845 2 . GLN 137 137 50845 2 . LYS 138 138 50845 2 . GLN 139 139 50845 2 . SER 140 140 50845 2 . MET 141 141 50845 2 . THR 142 142 50845 2 . SER 143 143 50845 2 . PHE 144 144 50845 2 . LYS 145 145 50845 2 . VAL 146 146 50845 2 . LYS 147 147 50845 2 . LYS 148 148 50845 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 50845 _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 . 53953 organism . 'Pyrococcus hirokoshii' 'Pyrococcus hirokoshii' . . Archaea . Pyrococcus hirokoshii . . . . . . . . . . . . . 50845 1 2 2 $entity_2 . 53953 organism . 'Pyrococcus horikoshii' 'Pyrococcus hirokoshii' . . Archaea . Pyrococcus hirokoshii . . . . . . . . . . . . . 50845 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 50845 _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 'BL21 (DE3)' . . plasmid . . pET23c . . . 50845 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET23c . . . 50845 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50845 _Sample.ID 1 _Sample.Name 'beta 13C15N2H PhPFD' _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 'PhPFD beta' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.8 . . uM . . . . 50845 1 2 'PhPFD alpha' [U-2H] . . 2 $entity_2 . . 0.4 . . uM . . . . 50845 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50845 _Sample.ID 2 _Sample.Name 'beta ILVAT PhPFD' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; [U-12C; U-15N; U-2H; 1HD-Ile;2HD-Leu;2HG-Val;HB-Ala;2HG-Thr] beta [U-2H] alpha ; _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 'PhPFD beta' '[U-12C; U-15N; U-2H; 1HD-Ile;2HD-Leu;2HG-Val;HB-Ala;2HG-Thr]' . . 1 $entity_1 . . 0.8 . . uM . . . . 50845 2 2 'PhPFD alpha' [U-2H] . . 2 $entity_2 . . 0.4 . . uM . . . . 50845 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50845 _Sample.ID 3 _Sample.Name 'beta PhPFD ILV proS 13C' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; [U-13C; U-15N; U-2H; 1HD-Ile;2HD-Leu;2HG-Val] beta [U-2H] alpha ; _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 'PhPFD beta' '[U-13C; U-15N; U-2H; 1HD-Ile;2HD-Leu;2HG-Val]' . . 1 $entity_1 . . 0.8 . . uM . . . . 50845 3 2 'PhPFD alpha' [U-2H] . . 2 $entity_2 . . 0.4 . . uM . . . . 50845 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50845 _Sample.ID 4 _Sample.Name 'Leu mutants beta PhPFD' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; [U-12C; U-14N; U-2H;2HD-Leu;2HG-Val] beta [U-2H] alpha 5 mutants at conc. from 50 uM to 100uM L15M, L36M, L43M, L86M, L75M ; _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 'PhPFD beta' '[U-12C; U-14N; U-2H;2HD-Leu;2HG-Val]' . . 1 $entity_1 . . 0.3 0.2 0.4 uM . . . . 50845 4 2 'PhPFD alpha' [U-2H] . . 2 $entity_2 . . 0.15 0.1 0.2 uM . . . . 50845 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 50845 _Sample.ID 5 _Sample.Name 'alpha ILV proR 13C PhPFD' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; [U-13C; U-15N; U-2H; 1HD-Ile;1HD-Leu;1HG-Val] beta [U-2H] alpha ; _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 'PhPFD alpha' '[U-13C; U-15N; U-2H; 1HD-Ile;1HD-Leu;1HG-Val]' . . 2 $entity_2 . . 0.8 . . uM . . . . 50845 5 2 'PhPFD beta' [U-2H] . . 1 $entity_1 . . 0.4 . . uM . . . . 50845 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 50845 _Sample.ID 6 _Sample.Name 'alpha ILVAT PhPFD' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; [U-12C; U-15N; U-2H; 1HD-Ile;2HD-Leu;2HG-Val;HB-Ala;2HG-Thr] alpha [U-2H] beta ; _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 'PhPFD alpha' '[U-12C; U-15N; U-2H; 1HD-Ile;2HD-Leu;2HG-Val;HB-Ala;2HG-Thr]' . . 2 $entity_2 . . 0.8 . . uM . . . . 50845 6 2 'PhPFD beta' [U-2H] . . 1 $entity_1 . . 0.4 . . uM . . . . 50845 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 50845 _Sample.ID 7 _Sample.Name 'alpha 13C15N2H PhPFD' _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 'PhPFD beta' [U-2H] . . 1 $entity_1 . . 0.8 . . uM . . . . 50845 7 2 'PhPFD alpha' '[U-13C; U-15N; U-2H]' . . 2 $entity_2 . . 0.4 . . uM . . . . 50845 7 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 50845 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.07 . M 50845 1 pH 8.5 . pH 50845 1 pressure 1 . atm 50845 1 temperature 343.15 1 K 50845 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50845 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50845 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50845 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50845 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50845 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50845 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50845 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50845 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 850 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50845 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50845 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 50845 _Experiment_list.ID 1 _Experiment_list.Details ; Experiments: 25 '2D 1H-13C HMQC': L15M; 26 '2D 1H-13C HMQC': L36M; 27 '2D 1H-13C HMQC': L43M; 28 '2D 1H-13C HMQC': L86M; 29 '2D 1H-13C HMQC': L75M. ; 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 TROSY' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 2 '2D 1H-15N TROSY' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 3 '3D HNCO' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 4 '3D HNCO' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 5 '3D HNCA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 6 '3D HNCA' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 7 '3D HNCACB' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 8 '3D HNCACB' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 9 '3D HN(CO)CA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 10 '3D HN(CO)CA' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 11 '3D HN(CA)CO' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 12 '3D HN(CA)CO' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50845 1 13 '3D HN(CO)CACB' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50845 1 14 '3D HN(CO)CACB' yes . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50845 1 15 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 16 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 17 '3D 1H-13C NOESY' yes . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 18 '3D 1H-13C NOESY' yes . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 19 '3D HCCH-COSY' yes . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50845 1 20 '3D HC(C)CH-COSY' yes . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50845 1 21 '3D HC(CC)CH-COSY' yes . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50845 1 22 '3D HCCH-COSY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50845 1 23 '3D HC(C)CH-COSY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50845 1 24 '3D HC(CC)CH-COSY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50845 1 25 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 26 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 27 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 28 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 29 '2D 1H-13C HMQC' yes . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50845 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' Beta_NHTROSY.tar.gz . 'NMR experiment directory' . . 50845 1 2 '2D 1H-15N TROSY' Alpha_NHTROSY.tar.gz . 'NMR experiment directory' . . 50845 1 3 '3D HNCO' Beta_HNCO.tar.gz . 'NMR experiment directory' . . 50845 1 4 '3D HNCO' Alpha_HNCO.tar.gz . 'NMR experiment directory' . . 50845 1 5 '3D HNCA' Beta_HNCA.tar.gz . 'NMR experiment directory' . . 50845 1 6 '3D HNCA' Alpha_HNCA.tar.gz . 'NMR experiment directory' . . 50845 1 7 '3D HNCACB' Beta_HNCACB.tar.gz . 'NMR experiment directory' . . 50845 1 8 '3D HNCACB' Alpha_HNCACB.tar.gz . 'NMR experiment directory' . . 50845 1 9 '3D HN(CO)CA' Beta_HNCOCA.tar.gz . 'NMR experiment directory' . . 50845 1 9 '3D HN(CO)CA' Beta_HNCOCACB.tar.gz . 'NMR experiment directory' . . 50845 1 10 '3D HN(CO)CA' Alpha_HNCOCA.tar.gz . 'NMR experiment directory' . . 50845 1 11 '3D HN(CA)CO' Beta_HNCACO.tar.gz . 'NMR experiment directory' . . 50845 1 12 '3D HN(CA)CO' Alpha_HNCACO.tar.gz . 'NMR experiment directory' . . 50845 1 14 '3D HN(CO)CACB' Alpha_HNCOCACB.tar.gz . 'NMR experiment directory' . . 50845 1 15 '2D 1H-13C HMQC' Beta_MethylTROSY.tar.gz . 'NMR experiment directory' . . 50845 1 16 '2D 1H-13C HMQC' Alpha_methylTROSY.tar.gz . 'NMR experiment directory' . . 50845 1 17 '3D 1H-13C NOESY' Beta_NOESY.tar.gz . 'NMR experiment directory' . . 50845 1 18 '3D 1H-13C NOESY' Alpha_NOESY.tar.gz . 'NMR experiment directory' . . 50845 1 19 '3D HCCH-COSY' Beta_HCC.tar.gz . 'NMR experiment directory' . . 50845 1 20 '3D HC(C)CH-COSY' Beta_HCCC.tar.gz . 'NMR experiment directory' . . 50845 1 21 '3D HC(CC)CH-COSY' Beta_HCCCC.tar.gz . 'NMR experiment directory' . . 50845 1 22 '3D HCCH-COSY' Alpha_HCC.tar.gz . 'NMR experiment directory' . . 50845 1 23 '3D HC(C)CH-COSY' Alpha_HCCC.tar.gz . 'NMR experiment directory' . . 50845 1 24 '3D HC(CC)CH-COSY' Alpha_HCCCC.tar.gz . 'NMR experiment directory' . . 50845 1 25 '2D 1H-13C HMQC' Beta_L86M.tar.gz . 'NMR experiment directory' . . 50845 1 26 '2D 1H-13C HMQC' Beta_L15M.tar.gz . 'NMR experiment directory' . . 50845 1 27 '2D 1H-13C HMQC' Beta_L36M.tar.gz . 'NMR experiment directory' . . 50845 1 28 '2D 1H-13C HMQC' Beta_L43M.tar.gz . 'NMR experiment directory' . . 50845 1 29 '2D 1H-13C HMQC' Beta_L75M.tar.gz . 'NMR experiment directory' . . 50845 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 50845 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name nmrPipe_bruker _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 117.650 internal indirect . . . . . . 50845 1 H 1 water protons . . . . ppm 4.342 internal direct 1 . . . . . 50845 1 N 15 water protons . . . . ppm 117.650 internal indirect . . . . . . 50845 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 50845 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Beta a' _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 TROSY' . . . 50845 1 3 '3D HNCO' . . . 50845 1 5 '3D HNCA' . . . 50845 1 7 '3D HNCACB' . . . 50845 1 9 '3D HN(CO)CA' . . . 50845 1 11 '3D HN(CA)CO' . . . 50845 1 13 '3D HN(CO)CACB' . . . 50845 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50845 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 13 13 GLY H H 1 7.597 0.005 . 1 . . . . . 13 GLY H . 50845 1 2 . 1 . 1 13 13 GLY C C 13 178.760 0.000 . 1 . . . . . 13 GLY C . 50845 1 3 . 1 . 1 13 13 GLY CA C 13 45.986 0.000 . 1 . . . . . 13 GLY CA . 50845 1 4 . 1 . 1 13 13 GLY N N 15 114.560 0.029 . 1 . . . . . 13 GLY N . 50845 1 5 . 1 . 1 14 14 GLN H H 1 7.621 0.006 . 1 . . . . . 14 GLN H . 50845 1 6 . 1 . 1 14 14 GLN C C 13 177.923 0.022 . 1 . . . . . 14 GLN C . 50845 1 7 . 1 . 1 14 14 GLN CA C 13 58.313 0.039 . 1 . . . . . 14 GLN CA . 50845 1 8 . 1 . 1 14 14 GLN CB C 13 28.151 0.000 . 1 . . . . . 14 GLN CB . 50845 1 9 . 1 . 1 14 14 GLN N N 15 122.475 0.093 . 1 . . . . . 14 GLN N . 50845 1 10 . 1 . 1 15 15 LEU H H 1 8.293 0.006 . 1 . . . . . 15 LEU H . 50845 1 11 . 1 . 1 15 15 LEU C C 13 178.292 0.007 . 1 . . . . . 15 LEU C . 50845 1 12 . 1 . 1 15 15 LEU CA C 13 58.438 0.013 . 1 . . . . . 15 LEU CA . 50845 1 13 . 1 . 1 15 15 LEU CB C 13 40.803 0.000 . 1 . . . . . 15 LEU CB . 50845 1 14 . 1 . 1 15 15 LEU N N 15 121.567 0.025 . 1 . . . . . 15 LEU N . 50845 1 15 . 1 . 1 16 16 ASP H H 1 7.823 0.004 . 1 . . . . . 16 ASP H . 50845 1 16 . 1 . 1 16 16 ASP C C 13 178.868 0.004 . 1 . . . . . 16 ASP C . 50845 1 17 . 1 . 1 16 16 ASP CA C 13 57.646 0.021 . 1 . . . . . 16 ASP CA . 50845 1 18 . 1 . 1 16 16 ASP CB C 13 40.889 0.108 . 1 . . . . . 16 ASP CB . 50845 1 19 . 1 . 1 16 16 ASP N N 15 119.080 0.025 . 1 . . . . . 16 ASP N . 50845 1 20 . 1 . 1 17 17 THR H H 1 7.652 0.006 . 1 . . . . . 17 THR H . 50845 1 21 . 1 . 1 17 17 THR C C 13 177.311 0.003 . 1 . . . . . 17 THR C . 50845 1 22 . 1 . 1 17 17 THR CA C 13 66.548 0.059 . 1 . . . . . 17 THR CA . 50845 1 23 . 1 . 1 17 17 THR CB C 13 68.112 0.000 . 1 . . . . . 17 THR CB . 50845 1 24 . 1 . 1 17 17 THR N N 15 115.953 0.025 . 1 . . . . . 17 THR N . 50845 1 25 . 1 . 1 18 18 TYR H H 1 8.159 0.010 . 1 . . . . . 18 TYR H . 50845 1 26 . 1 . 1 18 18 TYR C C 13 178.282 0.000 . 1 . . . . . 18 TYR C . 50845 1 27 . 1 . 1 18 18 TYR CA C 13 61.060 0.011 . 1 . . . . . 18 TYR CA . 50845 1 28 . 1 . 1 18 18 TYR CB C 13 36.332 1.188 . 1 . . . . . 18 TYR CB . 50845 1 29 . 1 . 1 18 18 TYR N N 15 121.289 0.078 . 1 . . . . . 18 TYR N . 50845 1 30 . 1 . 1 19 19 GLN H H 1 8.653 0.007 . 1 . . . . . 19 GLN H . 50845 1 31 . 1 . 1 19 19 GLN C C 13 179.269 0.027 . 1 . . . . . 19 GLN C . 50845 1 32 . 1 . 1 19 19 GLN CA C 13 59.489 0.000 . 1 . . . . . 19 GLN CA . 50845 1 33 . 1 . 1 19 19 GLN CB C 13 26.727 1.160 . 1 . . . . . 19 GLN CB . 50845 1 34 . 1 . 1 19 19 GLN N N 15 119.149 0.135 . 1 . . . . . 19 GLN N . 50845 1 35 . 1 . 1 20 20 GLN H H 1 8.005 0.017 . 1 . . . . . 20 GLN H . 50845 1 36 . 1 . 1 20 20 GLN C C 13 178.863 0.106 . 1 . . . . . 20 GLN C . 50845 1 37 . 1 . 1 20 20 GLN CA C 13 58.936 0.000 . 1 . . . . . 20 GLN CA . 50845 1 38 . 1 . 1 20 20 GLN N N 15 119.762 0.182 . 1 . . . . . 20 GLN N . 50845 1 39 . 1 . 1 22 22 LEU H H 1 8.569 0.007 . 1 . . . . . 22 LEU H . 50845 1 40 . 1 . 1 22 22 LEU C C 13 178.148 0.024 . 1 . . . . . 22 LEU C . 50845 1 41 . 1 . 1 22 22 LEU CA C 13 57.735 0.029 . 1 . . . . . 22 LEU CA . 50845 1 42 . 1 . 1 22 22 LEU CB C 13 39.879 1.234 . 1 . . . . . 22 LEU CB . 50845 1 43 . 1 . 1 22 22 LEU N N 15 121.040 0.083 . 1 . . . . . 22 LEU N . 50845 1 44 . 1 . 1 23 23 GLN H H 1 7.695 0.005 . 1 . . . . . 23 GLN H . 50845 1 45 . 1 . 1 23 23 GLN C C 13 178.687 0.040 . 1 . . . . . 23 GLN C . 50845 1 46 . 1 . 1 23 23 GLN CA C 13 58.799 0.109 . 1 . . . . . 23 GLN CA . 50845 1 47 . 1 . 1 23 23 GLN CB C 13 27.360 0.026 . 1 . . . . . 23 GLN CB . 50845 1 48 . 1 . 1 23 23 GLN N N 15 116.596 0.140 . 1 . . . . . 23 GLN N . 50845 1 49 . 1 . 1 24 24 LEU H H 1 7.434 0.010 . 1 . . . . . 24 LEU H . 50845 1 50 . 1 . 1 24 24 LEU C C 13 179.790 0.011 . 1 . . . . . 24 LEU C . 50845 1 51 . 1 . 1 24 24 LEU CA C 13 57.820 0.047 . 1 . . . . . 24 LEU CA . 50845 1 52 . 1 . 1 24 24 LEU CB C 13 40.786 0.000 . 1 . . . . . 24 LEU CB . 50845 1 53 . 1 . 1 24 24 LEU N N 15 119.621 0.103 . 1 . . . . . 24 LEU N . 50845 1 54 . 1 . 1 25 25 VAL H H 1 8.066 0.003 . 1 . . . . . 25 VAL H . 50845 1 55 . 1 . 1 25 25 VAL C C 13 178.005 0.023 . 1 . . . . . 25 VAL C . 50845 1 56 . 1 . 1 25 25 VAL CA C 13 66.549 0.025 . 1 . . . . . 25 VAL CA . 50845 1 57 . 1 . 1 25 25 VAL CB C 13 30.806 0.000 . 1 . . . . . 25 VAL CB . 50845 1 58 . 1 . 1 25 25 VAL N N 15 121.231 0.026 . 1 . . . . . 25 VAL N . 50845 1 59 . 1 . 1 26 26 ILE H H 1 8.431 0.003 . 1 . . . . . 26 ILE H . 50845 1 60 . 1 . 1 26 26 ILE C C 13 178.836 0.018 . 1 . . . . . 26 ILE C . 50845 1 61 . 1 . 1 26 26 ILE CA C 13 65.323 0.024 . 1 . . . . . 26 ILE CA . 50845 1 62 . 1 . 1 26 26 ILE CB C 13 36.031 1.173 . 1 . . . . . 26 ILE CB . 50845 1 63 . 1 . 1 26 26 ILE N N 15 120.588 0.041 . 1 . . . . . 26 ILE N . 50845 1 64 . 1 . 1 27 27 GLN H H 1 7.926 0.006 . 1 . . . . . 27 GLN H . 50845 1 65 . 1 . 1 27 27 GLN C C 13 179.643 0.017 . 1 . . . . . 27 GLN C . 50845 1 66 . 1 . 1 27 27 GLN CA C 13 58.992 0.043 . 1 . . . . . 27 GLN CA . 50845 1 67 . 1 . 1 27 27 GLN CB C 13 27.912 0.118 . 1 . . . . . 27 GLN CB . 50845 1 68 . 1 . 1 27 27 GLN N N 15 119.702 0.137 . 1 . . . . . 27 GLN N . 50845 1 69 . 1 . 1 28 28 GLN H H 1 8.232 0.005 . 1 . . . . . 28 GLN H . 50845 1 70 . 1 . 1 28 28 GLN C C 13 178.292 0.000 . 1 . . . . . 28 GLN C . 50845 1 71 . 1 . 1 28 28 GLN CA C 13 66.324 0.000 . 1 . . . . . 28 GLN CA . 50845 1 72 . 1 . 1 28 28 GLN CB C 13 28.387 0.000 . 1 . . . . . 28 GLN CB . 50845 1 73 . 1 . 1 28 28 GLN N N 15 119.808 0.068 . 1 . . . . . 28 GLN N . 50845 1 74 . 1 . 1 29 29 LYS H H 1 8.932 0.004 . 1 . . . . . 29 LYS H . 50845 1 75 . 1 . 1 29 29 LYS C C 13 178.111 0.054 . 1 . . . . . 29 LYS C . 50845 1 76 . 1 . 1 29 29 LYS CA C 13 60.136 0.030 . 1 . . . . . 29 LYS CA . 50845 1 77 . 1 . 1 29 29 LYS CB C 13 31.553 0.035 . 1 . . . . . 29 LYS CB . 50845 1 78 . 1 . 1 29 29 LYS N N 15 120.777 0.023 . 1 . . . . . 29 LYS N . 50845 1 79 . 1 . 1 30 30 GLN H H 1 8.052 0.003 . 1 . . . . . 30 GLN H . 50845 1 80 . 1 . 1 30 30 GLN C C 13 178.739 0.000 . 1 . . . . . 30 GLN C . 50845 1 81 . 1 . 1 30 30 GLN CA C 13 58.785 0.070 . 1 . . . . . 30 GLN CA . 50845 1 82 . 1 . 1 30 30 GLN CB C 13 27.511 0.000 . 1 . . . . . 30 GLN CB . 50845 1 83 . 1 . 1 30 30 GLN N N 15 117.714 0.017 . 1 . . . . . 30 GLN N . 50845 1 84 . 1 . 1 31 31 LYS H H 1 7.369 0.005 . 1 . . . . . 31 LYS H . 50845 1 85 . 1 . 1 31 31 LYS C C 13 178.276 0.012 . 1 . . . . . 31 LYS C . 50845 1 86 . 1 . 1 31 31 LYS CA C 13 58.776 0.003 . 1 . . . . . 31 LYS CA . 50845 1 87 . 1 . 1 31 31 LYS CB C 13 31.466 0.000 . 1 . . . . . 31 LYS CB . 50845 1 88 . 1 . 1 31 31 LYS N N 15 121.101 0.035 . 1 . . . . . 31 LYS N . 50845 1 89 . 1 . 1 32 32 VAL H H 1 8.186 0.006 . 1 . . . . . 32 VAL H . 50845 1 90 . 1 . 1 32 32 VAL C C 13 178.052 0.041 . 1 . . . . . 32 VAL C . 50845 1 91 . 1 . 1 32 32 VAL CA C 13 66.245 0.024 . 1 . . . . . 32 VAL CA . 50845 1 92 . 1 . 1 32 32 VAL CB C 13 30.514 0.000 . 1 . . . . . 32 VAL CB . 50845 1 93 . 1 . 1 32 32 VAL N N 15 120.039 0.029 . 1 . . . . . 32 VAL N . 50845 1 94 . 1 . 1 33 33 GLN H H 1 8.572 0.012 . 1 . . . . . 33 GLN H . 50845 1 95 . 1 . 1 33 33 GLN C C 13 178.220 0.063 . 1 . . . . . 33 GLN C . 50845 1 96 . 1 . 1 33 33 GLN CA C 13 59.214 0.000 . 1 . . . . . 33 GLN CA . 50845 1 97 . 1 . 1 33 33 GLN CB C 13 28.317 0.030 . 1 . . . . . 33 GLN CB . 50845 1 98 . 1 . 1 33 33 GLN N N 15 118.289 0.031 . 1 . . . . . 33 GLN N . 50845 1 99 . 1 . 1 34 34 ALA H H 1 7.686 0.007 . 1 . . . . . 34 ALA H . 50845 1 100 . 1 . 1 34 34 ALA C C 13 180.470 0.008 . 1 . . . . . 34 ALA C . 50845 1 101 . 1 . 1 34 34 ALA CA C 13 55.202 0.000 . 1 . . . . . 34 ALA CA . 50845 1 102 . 1 . 1 34 34 ALA CB C 13 15.990 1.170 . 1 . . . . . 34 ALA CB . 50845 1 103 . 1 . 1 34 34 ALA N N 15 122.637 0.116 . 1 . . . . . 34 ALA N . 50845 1 104 . 1 . 1 35 35 ASP H H 1 8.351 0.018 . 1 . . . . . 35 ASP H . 50845 1 105 . 1 . 1 35 35 ASP C C 13 179.562 0.047 . 1 . . . . . 35 ASP C . 50845 1 106 . 1 . 1 35 35 ASP CA C 13 57.273 0.021 . 1 . . . . . 35 ASP CA . 50845 1 107 . 1 . 1 35 35 ASP CB C 13 39.784 0.000 . 1 . . . . . 35 ASP CB . 50845 1 108 . 1 . 1 35 35 ASP N N 15 121.464 0.076 . 1 . . . . . 35 ASP N . 50845 1 109 . 1 . 1 36 36 LEU H H 1 8.864 0.006 . 1 . . . . . 36 LEU H . 50845 1 110 . 1 . 1 36 36 LEU C C 13 177.954 0.000 . 1 . . . . . 36 LEU C . 50845 1 111 . 1 . 1 36 36 LEU CA C 13 58.160 0.000 . 1 . . . . . 36 LEU CA . 50845 1 112 . 1 . 1 36 36 LEU CB C 13 41.308 0.000 . 1 . . . . . 36 LEU CB . 50845 1 113 . 1 . 1 36 36 LEU N N 15 124.315 0.009 . 1 . . . . . 36 LEU N . 50845 1 114 . 1 . 1 37 37 ASN H H 1 8.333 0.006 . 1 . . . . . 37 ASN H . 50845 1 115 . 1 . 1 37 37 ASN C C 13 177.963 0.000 . 1 . . . . . 37 ASN C . 50845 1 116 . 1 . 1 37 37 ASN CA C 13 56.298 0.014 . 1 . . . . . 37 ASN CA . 50845 1 117 . 1 . 1 37 37 ASN CB C 13 37.840 0.000 . 1 . . . . . 37 ASN CB . 50845 1 118 . 1 . 1 37 37 ASN N N 15 118.648 0.011 . 1 . . . . . 37 ASN N . 50845 1 119 . 1 . 1 38 38 GLU H H 1 8.118 0.005 . 1 . . . . . 38 GLU H . 50845 1 120 . 1 . 1 38 38 GLU C C 13 178.599 0.000 . 1 . . . . . 38 GLU C . 50845 1 121 . 1 . 1 38 38 GLU CA C 13 59.559 0.000 . 1 . . . . . 38 GLU CA . 50845 1 122 . 1 . 1 38 38 GLU CB C 13 29.080 0.000 . 1 . . . . . 38 GLU CB . 50845 1 123 . 1 . 1 38 38 GLU N N 15 120.140 0.048 . 1 . . . . . 38 GLU N . 50845 1 124 . 1 . 1 41 41 LYS H H 1 7.378 0.012 . 1 . . . . . 41 LYS H . 50845 1 125 . 1 . 1 41 41 LYS C C 13 178.989 0.062 . 1 . . . . . 41 LYS C . 50845 1 126 . 1 . 1 41 41 LYS CA C 13 58.401 0.031 . 1 . . . . . 41 LYS CA . 50845 1 127 . 1 . 1 41 41 LYS CB C 13 31.341 0.125 . 1 . . . . . 41 LYS CB . 50845 1 128 . 1 . 1 41 41 LYS N N 15 118.724 0.126 . 1 . . . . . 41 LYS N . 50845 1 129 . 1 . 1 42 42 ALA H H 1 7.875 0.009 . 1 . . . . . 42 ALA H . 50845 1 130 . 1 . 1 42 42 ALA C C 13 179.036 0.000 . 1 . . . . . 42 ALA C . 50845 1 131 . 1 . 1 42 42 ALA CA C 13 54.846 0.000 . 1 . . . . . 42 ALA CA . 50845 1 132 . 1 . 1 42 42 ALA CB C 13 17.342 0.000 . 1 . . . . . 42 ALA CB . 50845 1 133 . 1 . 1 42 42 ALA N N 15 122.182 0.021 . 1 . . . . . 42 ALA N . 50845 1 134 . 1 . 1 43 43 LEU H H 1 8.162 0.004 . 1 . . . . . 43 LEU H . 50845 1 135 . 1 . 1 43 43 LEU C C 13 179.069 0.021 . 1 . . . . . 43 LEU C . 50845 1 136 . 1 . 1 43 43 LEU CA C 13 58.058 0.151 . 1 . . . . . 43 LEU CA . 50845 1 137 . 1 . 1 43 43 LEU CB C 13 40.445 0.000 . 1 . . . . . 43 LEU CB . 50845 1 138 . 1 . 1 43 43 LEU N N 15 118.527 0.012 . 1 . . . . . 43 LEU N . 50845 1 139 . 1 . 1 44 44 GLU H H 1 8.361 0.009 . 1 . . . . . 44 GLU H . 50845 1 140 . 1 . 1 44 44 GLU C C 13 179.711 0.000 . 1 . . . . . 44 GLU C . 50845 1 141 . 1 . 1 44 44 GLU CA C 13 58.955 0.022 . 1 . . . . . 44 GLU CA . 50845 1 142 . 1 . 1 44 44 GLU CB C 13 29.062 0.007 . 1 . . . . . 44 GLU CB . 50845 1 143 . 1 . 1 44 44 GLU N N 15 119.256 0.022 . 1 . . . . . 44 GLU N . 50845 1 144 . 1 . 1 45 45 GLU H H 1 7.983 0.008 . 1 . . . . . 45 GLU H . 50845 1 145 . 1 . 1 45 45 GLU C C 13 178.817 0.000 . 1 . . . . . 45 GLU C . 50845 1 146 . 1 . 1 45 45 GLU CA C 13 58.924 0.017 . 1 . . . . . 45 GLU CA . 50845 1 147 . 1 . 1 45 45 GLU CB C 13 27.656 0.000 . 1 . . . . . 45 GLU CB . 50845 1 148 . 1 . 1 45 45 GLU N N 15 119.738 0.024 . 1 . . . . . 45 GLU N . 50845 1 149 . 1 . 1 46 46 ILE H H 1 8.272 0.014 . 1 . . . . . 46 ILE H . 50845 1 150 . 1 . 1 46 46 ILE C C 13 178.220 0.000 . 1 . . . . . 46 ILE C . 50845 1 151 . 1 . 1 46 46 ILE CA C 13 63.927 0.041 . 1 . . . . . 46 ILE CA . 50845 1 152 . 1 . 1 46 46 ILE CB C 13 36.193 1.193 . 1 . . . . . 46 ILE CB . 50845 1 153 . 1 . 1 46 46 ILE N N 15 119.999 0.043 . 1 . . . . . 46 ILE N . 50845 1 154 . 1 . 1 47 47 GLU H H 1 8.670 0.007 . 1 . . . . . 47 GLU H . 50845 1 155 . 1 . 1 47 47 GLU C C 13 178.102 0.000 . 1 . . . . . 47 GLU C . 50845 1 156 . 1 . 1 47 47 GLU CA C 13 59.845 0.000 . 1 . . . . . 47 GLU CA . 50845 1 157 . 1 . 1 47 47 GLU CB C 13 29.212 0.000 . 1 . . . . . 47 GLU CB . 50845 1 158 . 1 . 1 47 47 GLU N N 15 117.765 0.139 . 1 . . . . . 47 GLU N . 50845 1 159 . 1 . 1 49 49 LEU H H 1 7.316 0.014 . 1 . . . . . 49 LEU H . 50845 1 160 . 1 . 1 49 49 LEU C C 13 174.820 0.000 . 1 . . . . . 49 LEU C . 50845 1 161 . 1 . 1 49 49 LEU CA C 13 53.200 0.000 . 1 . . . . . 49 LEU CA . 50845 1 162 . 1 . 1 49 49 LEU CB C 13 40.229 0.000 . 1 . . . . . 49 LEU CB . 50845 1 163 . 1 . 1 49 49 LEU N N 15 122.663 0.139 . 1 . . . . . 49 LEU N . 50845 1 164 . 1 . 1 53 53 ALA H H 1 7.377 0.006 . 1 . . . . . 53 ALA H . 50845 1 165 . 1 . 1 53 53 ALA C C 13 177.319 0.013 . 1 . . . . . 53 ALA C . 50845 1 166 . 1 . 1 53 53 ALA CA C 13 52.597 0.037 . 1 . . . . . 53 ALA CA . 50845 1 167 . 1 . 1 53 53 ALA CB C 13 18.880 1.158 . 1 . . . . . 53 ALA CB . 50845 1 168 . 1 . 1 53 53 ALA N N 15 122.078 0.113 . 1 . . . . . 53 ALA N . 50845 1 169 . 1 . 1 54 54 GLN H H 1 8.963 0.005 . 1 . . . . . 54 GLN H . 50845 1 170 . 1 . 1 54 54 GLN C C 13 173.509 0.000 . 1 . . . . . 54 GLN C . 50845 1 171 . 1 . 1 54 54 GLN CA C 13 54.961 0.007 . 1 . . . . . 54 GLN CA . 50845 1 172 . 1 . 1 54 54 GLN CB C 13 28.500 0.000 . 1 . . . . . 54 GLN CB . 50845 1 173 . 1 . 1 54 54 GLN N N 15 121.856 0.137 . 1 . . . . . 54 GLN N . 50845 1 174 . 1 . 1 55 55 ILE H H 1 7.453 0.009 . 1 . . . . . 55 ILE H . 50845 1 175 . 1 . 1 55 55 ILE C C 13 173.216 0.089 . 1 . . . . . 55 ILE C . 50845 1 176 . 1 . 1 55 55 ILE CA C 13 58.716 0.013 . 1 . . . . . 55 ILE CA . 50845 1 177 . 1 . 1 55 55 ILE CB C 13 38.656 1.171 . 1 . . . . . 55 ILE CB . 50845 1 178 . 1 . 1 55 55 ILE N N 15 124.734 0.137 . 1 . . . . . 55 ILE N . 50845 1 179 . 1 . 1 56 56 TYR H H 1 9.260 0.014 . 1 . . . . . 56 TYR H . 50845 1 180 . 1 . 1 56 56 TYR C C 13 174.479 0.035 . 1 . . . . . 56 TYR C . 50845 1 181 . 1 . 1 56 56 TYR CA C 13 56.331 0.017 . 1 . . . . . 56 TYR CA . 50845 1 182 . 1 . 1 56 56 TYR CB C 13 40.203 0.000 . 1 . . . . . 56 TYR CB . 50845 1 183 . 1 . 1 56 56 TYR N N 15 125.155 0.136 . 1 . . . . . 56 TYR N . 50845 1 184 . 1 . 1 57 57 LYS H H 1 9.341 0.007 . 1 . . . . . 57 LYS H . 50845 1 185 . 1 . 1 57 57 LYS C C 13 175.169 0.015 . 1 . . . . . 57 LYS C . 50845 1 186 . 1 . 1 57 57 LYS CA C 13 53.719 0.055 . 1 . . . . . 57 LYS CA . 50845 1 187 . 1 . 1 57 57 LYS CB C 13 35.781 0.000 . 1 . . . . . 57 LYS CB . 50845 1 188 . 1 . 1 57 57 LYS N N 15 122.903 0.114 . 1 . . . . . 57 LYS N . 50845 1 189 . 1 . 1 58 58 THR H H 1 8.224 0.007 . 1 . . . . . 58 THR H . 50845 1 190 . 1 . 1 58 58 THR C C 13 174.327 0.027 . 1 . . . . . 58 THR C . 50845 1 191 . 1 . 1 58 58 THR CA C 13 61.992 0.022 . 1 . . . . . 58 THR CA . 50845 1 192 . 1 . 1 58 58 THR CB C 13 68.901 0.024 . 1 . . . . . 58 THR CB . 50845 1 193 . 1 . 1 58 58 THR N N 15 121.041 0.116 . 1 . . . . . 58 THR N . 50845 1 194 . 1 . 1 59 59 VAL H H 1 8.930 0.008 . 1 . . . . . 59 VAL H . 50845 1 195 . 1 . 1 59 59 VAL C C 13 175.465 0.000 . 1 . . . . . 59 VAL C . 50845 1 196 . 1 . 1 59 59 VAL CA C 13 60.225 0.000 . 1 . . . . . 59 VAL CA . 50845 1 197 . 1 . 1 59 59 VAL CB C 13 32.000 0.000 . 1 . . . . . 59 VAL CB . 50845 1 198 . 1 . 1 59 59 VAL N N 15 129.557 0.111 . 1 . . . . . 59 VAL N . 50845 1 199 . 1 . 1 62 62 LEU H H 1 8.092 0.006 . 1 . . . . . 62 LEU H . 50845 1 200 . 1 . 1 62 62 LEU C C 13 176.056 0.019 . 1 . . . . . 62 LEU C . 50845 1 201 . 1 . 1 62 62 LEU CA C 13 53.573 0.048 . 1 . . . . . 62 LEU CA . 50845 1 202 . 1 . 1 62 62 LEU CB C 13 42.504 1.171 . 1 . . . . . 62 LEU CB . 50845 1 203 . 1 . 1 62 62 LEU N N 15 122.710 0.138 . 1 . . . . . 62 LEU N . 50845 1 204 . 1 . 1 63 63 ILE H H 1 8.753 0.003 . 1 . . . . . 63 ILE H . 50845 1 205 . 1 . 1 63 63 ILE C C 13 175.473 0.021 . 1 . . . . . 63 ILE C . 50845 1 206 . 1 . 1 63 63 ILE CA C 13 60.795 0.024 . 1 . . . . . 63 ILE CA . 50845 1 207 . 1 . 1 63 63 ILE CB C 13 39.868 0.000 . 1 . . . . . 63 ILE CB . 50845 1 208 . 1 . 1 63 63 ILE N N 15 122.215 0.017 . 1 . . . . . 63 ILE N . 50845 1 209 . 1 . 1 64 64 VAL H H 1 9.040 0.004 . 1 . . . . . 64 VAL H . 50845 1 210 . 1 . 1 64 64 VAL C C 13 174.905 0.010 . 1 . . . . . 64 VAL C . 50845 1 211 . 1 . 1 64 64 VAL CA C 13 58.955 0.009 . 1 . . . . . 64 VAL CA . 50845 1 212 . 1 . 1 64 64 VAL CB C 13 33.454 1.221 . 1 . . . . . 64 VAL CB . 50845 1 213 . 1 . 1 64 64 VAL N N 15 122.559 0.024 . 1 . . . . . 64 VAL N . 50845 1 214 . 1 . 1 65 65 LYS H H 1 8.013 0.004 . 1 . . . . . 65 LYS H . 50845 1 215 . 1 . 1 65 65 LYS C C 13 175.757 0.008 . 1 . . . . . 65 LYS C . 50845 1 216 . 1 . 1 65 65 LYS CA C 13 56.401 0.026 . 1 . . . . . 65 LYS CA . 50845 1 217 . 1 . 1 65 65 LYS CB C 13 32.673 0.000 . 1 . . . . . 65 LYS CB . 50845 1 218 . 1 . 1 65 65 LYS N N 15 126.210 0.119 . 1 . . . . . 65 LYS N . 50845 1 219 . 1 . 1 66 66 THR H H 1 8.839 0.011 . 1 . . . . . 66 THR H . 50845 1 220 . 1 . 1 66 66 THR C C 13 172.948 0.009 . 1 . . . . . 66 THR C . 50845 1 221 . 1 . 1 66 66 THR CA C 13 58.290 0.000 . 1 . . . . . 66 THR CA . 50845 1 222 . 1 . 1 66 66 THR CB C 13 69.927 0.000 . 1 . . . . . 66 THR CB . 50845 1 223 . 1 . 1 66 66 THR N N 15 122.974 0.130 . 1 . . . . . 66 THR N . 50845 1 224 . 1 . 1 67 67 THR H H 1 8.302 0.006 . 1 . . . . . 67 THR H . 50845 1 225 . 1 . 1 67 67 THR C C 13 174.914 0.035 . 1 . . . . . 67 THR C . 50845 1 226 . 1 . 1 67 67 THR CA C 13 58.798 0.080 . 1 . . . . . 67 THR CA . 50845 1 227 . 1 . 1 67 67 THR CB C 13 71.580 0.000 . 1 . . . . . 67 THR CB . 50845 1 228 . 1 . 1 67 67 THR N N 15 112.204 0.038 . 1 . . . . . 67 THR N . 50845 1 229 . 1 . 1 68 68 LYS H H 1 9.106 0.010 . 1 . . . . . 68 LYS H . 50845 1 230 . 1 . 1 68 68 LYS C C 13 177.198 0.023 . 1 . . . . . 68 LYS C . 50845 1 231 . 1 . 1 68 68 LYS CA C 13 60.409 0.044 . 1 . . . . . 68 LYS CA . 50845 1 232 . 1 . 1 68 68 LYS CB C 13 31.729 0.000 . 1 . . . . . 68 LYS CB . 50845 1 233 . 1 . 1 68 68 LYS N N 15 123.283 0.030 . 1 . . . . . 68 LYS N . 50845 1 234 . 1 . 1 69 69 GLU H H 1 8.257 0.003 . 1 . . . . . 69 GLU H . 50845 1 235 . 1 . 1 69 69 GLU C C 13 178.912 0.014 . 1 . . . . . 69 GLU C . 50845 1 236 . 1 . 1 69 69 GLU CA C 13 59.339 0.000 . 1 . . . . . 69 GLU CA . 50845 1 237 . 1 . 1 69 69 GLU CB C 13 28.801 0.000 . 1 . . . . . 69 GLU CB . 50845 1 238 . 1 . 1 69 69 GLU N N 15 116.157 0.014 . 1 . . . . . 69 GLU N . 50845 1 239 . 1 . 1 70 70 LYS H H 1 7.353 0.002 . 1 . . . . . 70 LYS H . 50845 1 240 . 1 . 1 70 70 LYS C C 13 178.222 0.003 . 1 . . . . . 70 LYS C . 50845 1 241 . 1 . 1 70 70 LYS CA C 13 58.447 0.018 . 1 . . . . . 70 LYS CA . 50845 1 242 . 1 . 1 70 70 LYS CB C 13 31.473 0.000 . 1 . . . . . 70 LYS CB . 50845 1 243 . 1 . 1 70 70 LYS N N 15 119.271 0.015 . 1 . . . . . 70 LYS N . 50845 1 244 . 1 . 1 71 71 ALA H H 1 8.127 0.003 . 1 . . . . . 71 ALA H . 50845 1 245 . 1 . 1 71 71 ALA C C 13 179.129 0.072 . 1 . . . . . 71 ALA C . 50845 1 246 . 1 . 1 71 71 ALA CA C 13 54.861 0.032 . 1 . . . . . 71 ALA CA . 50845 1 247 . 1 . 1 71 71 ALA CB C 13 18.095 0.010 . 1 . . . . . 71 ALA CB . 50845 1 248 . 1 . 1 71 71 ALA N N 15 121.875 0.017 . 1 . . . . . 71 ALA N . 50845 1 249 . 1 . 1 72 72 VAL H H 1 8.350 0.008 . 1 . . . . . 72 VAL H . 50845 1 250 . 1 . 1 72 72 VAL CB C 13 30.699 0.000 . 1 . . . . . 72 VAL CB . 50845 1 251 . 1 . 1 72 72 VAL N N 15 115.379 0.074 . 1 . . . . . 72 VAL N . 50845 1 252 . 1 . 1 73 73 GLN H H 1 7.496 0.006 . 1 . . . . . 73 GLN H . 50845 1 253 . 1 . 1 73 73 GLN C C 13 178.748 0.000 . 1 . . . . . 73 GLN C . 50845 1 254 . 1 . 1 73 73 GLN CA C 13 58.958 0.036 . 1 . . . . . 73 GLN CA . 50845 1 255 . 1 . 1 73 73 GLN CB C 13 27.425 0.000 . 1 . . . . . 73 GLN CB . 50845 1 256 . 1 . 1 73 73 GLN N N 15 118.679 0.007 . 1 . . . . . 73 GLN N . 50845 1 257 . 1 . 1 74 74 GLU H H 1 7.474 0.004 . 1 . . . . . 74 GLU H . 50845 1 258 . 1 . 1 74 74 GLU C C 13 179.452 0.000 . 1 . . . . . 74 GLU C . 50845 1 259 . 1 . 1 74 74 GLU CA C 13 57.795 0.000 . 1 . . . . . 74 GLU CA . 50845 1 260 . 1 . 1 74 74 GLU CB C 13 29.018 0.000 . 1 . . . . . 74 GLU CB . 50845 1 261 . 1 . 1 74 74 GLU N N 15 116.407 0.021 . 1 . . . . . 74 GLU N . 50845 1 262 . 1 . 1 76 76 LYS H H 1 7.957 0.007 . 1 . . . . . 76 LYS H . 50845 1 263 . 1 . 1 76 76 LYS C C 13 178.740 0.002 . 1 . . . . . 76 LYS C . 50845 1 264 . 1 . 1 76 76 LYS CA C 13 59.258 0.000 . 1 . . . . . 76 LYS CA . 50845 1 265 . 1 . 1 76 76 LYS CB C 13 31.456 0.000 . 1 . . . . . 76 LYS CB . 50845 1 266 . 1 . 1 76 76 LYS N N 15 122.317 0.018 . 1 . . . . . 76 LYS N . 50845 1 267 . 1 . 1 77 77 GLU H H 1 8.027 0.005 . 1 . . . . . 77 GLU H . 50845 1 268 . 1 . 1 77 77 GLU CA C 13 59.170 0.014 . 1 . . . . . 77 GLU CA . 50845 1 269 . 1 . 1 77 77 GLU CB C 13 28.901 0.000 . 1 . . . . . 77 GLU CB . 50845 1 270 . 1 . 1 77 77 GLU N N 15 118.530 0.017 . 1 . . . . . 77 GLU N . 50845 1 271 . 1 . 1 78 78 LYS H H 1 8.257 0.004 . 1 . . . . . 78 LYS H . 50845 1 272 . 1 . 1 78 78 LYS C C 13 178.757 0.026 . 1 . . . . . 78 LYS C . 50845 1 273 . 1 . 1 78 78 LYS CA C 13 59.611 0.013 . 1 . . . . . 78 LYS CA . 50845 1 274 . 1 . 1 78 78 LYS CB C 13 32.028 0.000 . 1 . . . . . 78 LYS CB . 50845 1 275 . 1 . 1 78 78 LYS N N 15 123.005 0.016 . 1 . . . . . 78 LYS N . 50845 1 276 . 1 . 1 79 79 ILE H H 1 8.609 0.002 . 1 . . . . . 79 ILE H . 50845 1 277 . 1 . 1 79 79 ILE C C 13 177.190 0.000 . 1 . . . . . 79 ILE C . 50845 1 278 . 1 . 1 79 79 ILE CA C 13 65.918 0.000 . 1 . . . . . 79 ILE CA . 50845 1 279 . 1 . 1 79 79 ILE CB C 13 38.150 0.080 . 1 . . . . . 79 ILE CB . 50845 1 280 . 1 . 1 79 79 ILE N N 15 120.012 0.011 . 1 . . . . . 79 ILE N . 50845 1 281 . 1 . 1 80 80 GLU H H 1 7.862 0.014 . 1 . . . . . 80 GLU H . 50845 1 282 . 1 . 1 80 80 GLU C C 13 179.184 0.000 . 1 . . . . . 80 GLU C . 50845 1 283 . 1 . 1 80 80 GLU CA C 13 59.625 0.000 . 1 . . . . . 80 GLU CA . 50845 1 284 . 1 . 1 80 80 GLU CB C 13 28.788 0.000 . 1 . . . . . 80 GLU CB . 50845 1 285 . 1 . 1 80 80 GLU N N 15 119.100 0.094 . 1 . . . . . 80 GLU N . 50845 1 286 . 1 . 1 81 81 THR H H 1 8.000 0.004 . 1 . . . . . 81 THR H . 50845 1 287 . 1 . 1 81 81 THR C C 13 177.334 0.000 . 1 . . . . . 81 THR C . 50845 1 288 . 1 . 1 81 81 THR CA C 13 66.260 0.000 . 1 . . . . . 81 THR CA . 50845 1 289 . 1 . 1 81 81 THR CB C 13 68.657 0.000 . 1 . . . . . 81 THR CB . 50845 1 290 . 1 . 1 81 81 THR N N 15 114.197 0.012 . 1 . . . . . 81 THR N . 50845 1 291 . 1 . 1 82 82 LEU H H 1 8.417 0.008 . 1 . . . . . 82 LEU H . 50845 1 292 . 1 . 1 82 82 LEU C C 13 178.759 0.005 . 1 . . . . . 82 LEU C . 50845 1 293 . 1 . 1 82 82 LEU CA C 13 57.916 0.013 . 1 . . . . . 82 LEU CA . 50845 1 294 . 1 . 1 82 82 LEU CB C 13 40.990 1.194 . 1 . . . . . 82 LEU CB . 50845 1 295 . 1 . 1 82 82 LEU N N 15 123.569 0.021 . 1 . . . . . 82 LEU N . 50845 1 296 . 1 . 1 83 83 GLU H H 1 8.686 0.013 . 1 . . . . . 83 GLU H . 50845 1 297 . 1 . 1 83 83 GLU C C 13 180.107 0.004 . 1 . . . . . 83 GLU C . 50845 1 298 . 1 . 1 83 83 GLU CA C 13 60.258 0.050 . 1 . . . . . 83 GLU CA . 50845 1 299 . 1 . 1 83 83 GLU CB C 13 28.790 0.000 . 1 . . . . . 83 GLU CB . 50845 1 300 . 1 . 1 83 83 GLU N N 15 120.634 0.137 . 1 . . . . . 83 GLU N . 50845 1 301 . 1 . 1 84 84 VAL H H 1 7.790 0.005 . 1 . . . . . 84 VAL H . 50845 1 302 . 1 . 1 84 84 VAL C C 13 179.494 0.009 . 1 . . . . . 84 VAL C . 50845 1 303 . 1 . 1 84 84 VAL CA C 13 66.393 0.034 . 1 . . . . . 84 VAL CA . 50845 1 304 . 1 . 1 84 84 VAL CB C 13 30.868 0.000 . 1 . . . . . 84 VAL CB . 50845 1 305 . 1 . 1 84 84 VAL N N 15 120.345 0.034 . 1 . . . . . 84 VAL N . 50845 1 306 . 1 . 1 85 85 ARG H H 1 7.802 0.006 . 1 . . . . . 85 ARG H . 50845 1 307 . 1 . 1 85 85 ARG C C 13 178.697 0.026 . 1 . . . . . 85 ARG C . 50845 1 308 . 1 . 1 85 85 ARG CA C 13 58.812 0.062 . 1 . . . . . 85 ARG CA . 50845 1 309 . 1 . 1 85 85 ARG CB C 13 28.179 1.181 . 1 . . . . . 85 ARG CB . 50845 1 310 . 1 . 1 85 85 ARG N N 15 121.803 0.039 . 1 . . . . . 85 ARG N . 50845 1 311 . 1 . 1 86 86 LEU H H 1 8.740 0.010 . 1 . . . . . 86 LEU H . 50845 1 312 . 1 . 1 86 86 LEU C C 13 178.690 0.000 . 1 . . . . . 86 LEU C . 50845 1 313 . 1 . 1 86 86 LEU CA C 13 57.966 0.011 . 1 . . . . . 86 LEU CA . 50845 1 314 . 1 . 1 86 86 LEU CB C 13 40.775 0.000 . 1 . . . . . 86 LEU CB . 50845 1 315 . 1 . 1 86 86 LEU N N 15 121.154 0.138 . 1 . . . . . 86 LEU N . 50845 1 316 . 1 . 1 87 87 ASN H H 1 8.082 0.009 . 1 . . . . . 87 ASN H . 50845 1 317 . 1 . 1 87 87 ASN C C 13 177.942 0.014 . 1 . . . . . 87 ASN C . 50845 1 318 . 1 . 1 87 87 ASN CA C 13 56.530 0.024 . 1 . . . . . 87 ASN CA . 50845 1 319 . 1 . 1 87 87 ASN CB C 13 38.276 0.163 . 1 . . . . . 87 ASN CB . 50845 1 320 . 1 . 1 87 87 ASN N N 15 117.804 0.138 . 1 . . . . . 87 ASN N . 50845 1 321 . 1 . 1 88 88 ALA H H 1 7.935 0.010 . 1 . . . . . 88 ALA H . 50845 1 322 . 1 . 1 88 88 ALA C C 13 181.221 0.014 . 1 . . . . . 88 ALA C . 50845 1 323 . 1 . 1 88 88 ALA CA C 13 55.152 0.042 . 1 . . . . . 88 ALA CA . 50845 1 324 . 1 . 1 88 88 ALA CB C 13 16.492 1.173 . 1 . . . . . 88 ALA CB . 50845 1 325 . 1 . 1 88 88 ALA N N 15 122.938 0.132 . 1 . . . . . 88 ALA N . 50845 1 326 . 1 . 1 89 89 LEU H H 1 8.326 0.010 . 1 . . . . . 89 LEU H . 50845 1 327 . 1 . 1 89 89 LEU C C 13 178.906 0.003 . 1 . . . . . 89 LEU C . 50845 1 328 . 1 . 1 89 89 LEU CA C 13 57.863 0.020 . 1 . . . . . 89 LEU CA . 50845 1 329 . 1 . 1 89 89 LEU CB C 13 40.652 1.174 . 1 . . . . . 89 LEU CB . 50845 1 330 . 1 . 1 89 89 LEU N N 15 121.063 0.129 . 1 . . . . . 89 LEU N . 50845 1 331 . 1 . 1 90 90 ASN H H 1 8.541 0.010 . 1 . . . . . 90 ASN H . 50845 1 332 . 1 . 1 90 90 ASN C C 13 178.610 0.004 . 1 . . . . . 90 ASN C . 50845 1 333 . 1 . 1 90 90 ASN CA C 13 56.177 0.013 . 1 . . . . . 90 ASN CA . 50845 1 334 . 1 . 1 90 90 ASN CB C 13 37.978 0.000 . 1 . . . . . 90 ASN CB . 50845 1 335 . 1 . 1 90 90 ASN N N 15 119.084 0.138 . 1 . . . . . 90 ASN N . 50845 1 336 . 1 . 1 91 91 ARG H H 1 7.840 0.008 . 1 . . . . . 91 ARG H . 50845 1 337 . 1 . 1 91 91 ARG C C 13 178.902 0.000 . 1 . . . . . 91 ARG C . 50845 1 338 . 1 . 1 91 91 ARG CA C 13 59.051 0.000 . 1 . . . . . 91 ARG CA . 50845 1 339 . 1 . 1 91 91 ARG CB C 13 28.258 1.171 . 1 . . . . . 91 ARG CB . 50845 1 340 . 1 . 1 91 91 ARG N N 15 120.063 0.121 . 1 . . . . . 91 ARG N . 50845 1 341 . 1 . 1 92 92 GLN H H 1 7.979 0.008 . 1 . . . . . 92 GLN H . 50845 1 342 . 1 . 1 92 92 GLN C C 13 178.105 0.002 . 1 . . . . . 92 GLN C . 50845 1 343 . 1 . 1 92 92 GLN CA C 13 58.965 0.000 . 1 . . . . . 92 GLN CA . 50845 1 344 . 1 . 1 92 92 GLN CB C 13 27.186 1.186 . 1 . . . . . 92 GLN CB . 50845 1 345 . 1 . 1 92 92 GLN N N 15 120.716 0.137 . 1 . . . . . 92 GLN N . 50845 1 346 . 1 . 1 93 93 GLU H H 1 8.567 0.010 . 1 . . . . . 93 GLU H . 50845 1 347 . 1 . 1 93 93 GLU C C 13 178.144 0.000 . 1 . . . . . 93 GLU C . 50845 1 348 . 1 . 1 93 93 GLU CA C 13 59.682 0.000 . 1 . . . . . 93 GLU CA . 50845 1 349 . 1 . 1 93 93 GLU CB C 13 29.280 0.038 . 1 . . . . . 93 GLU CB . 50845 1 350 . 1 . 1 93 93 GLU N N 15 120.725 0.081 . 1 . . . . . 93 GLU N . 50845 1 351 . 1 . 1 94 94 GLN H H 1 7.720 0.006 . 1 . . . . . 94 GLN H . 50845 1 352 . 1 . 1 94 94 GLN C C 13 178.724 0.000 . 1 . . . . . 94 GLN C . 50845 1 353 . 1 . 1 94 94 GLN CA C 13 58.857 0.000 . 1 . . . . . 94 GLN CA . 50845 1 354 . 1 . 1 94 94 GLN CB C 13 27.178 0.966 . 1 . . . . . 94 GLN CB . 50845 1 355 . 1 . 1 94 94 GLN N N 15 117.480 0.047 . 1 . . . . . 94 GLN N . 50845 1 356 . 1 . 1 95 95 LYS H H 1 7.854 0.012 . 1 . . . . . 95 LYS H . 50845 1 357 . 1 . 1 95 95 LYS C C 13 179.677 0.015 . 1 . . . . . 95 LYS C . 50845 1 358 . 1 . 1 95 95 LYS CA C 13 58.712 0.000 . 1 . . . . . 95 LYS CA . 50845 1 359 . 1 . 1 95 95 LYS CB C 13 30.064 1.242 . 1 . . . . . 95 LYS CB . 50845 1 360 . 1 . 1 95 95 LYS N N 15 119.586 0.162 . 1 . . . . . 95 LYS N . 50845 1 361 . 1 . 1 96 96 ILE H H 1 8.309 0.007 . 1 . . . . . 96 ILE H . 50845 1 362 . 1 . 1 96 96 ILE C C 13 178.140 0.067 . 1 . . . . . 96 ILE C . 50845 1 363 . 1 . 1 96 96 ILE CA C 13 65.254 0.011 . 1 . . . . . 96 ILE CA . 50845 1 364 . 1 . 1 96 96 ILE CB C 13 35.674 1.280 . 1 . . . . . 96 ILE CB . 50845 1 365 . 1 . 1 96 96 ILE N N 15 120.063 0.140 . 1 . . . . . 96 ILE N . 50845 1 366 . 1 . 1 97 97 ASN H H 1 8.418 0.015 . 1 . . . . . 97 ASN H . 50845 1 367 . 1 . 1 97 97 ASN C C 13 178.320 0.000 . 1 . . . . . 97 ASN C . 50845 1 368 . 1 . 1 97 97 ASN CA C 13 56.635 0.007 . 1 . . . . . 97 ASN CA . 50845 1 369 . 1 . 1 97 97 ASN N N 15 118.994 0.147 . 1 . . . . . 97 ASN N . 50845 1 370 . 1 . 1 99 99 LYS H H 1 7.484 0.015 . 1 . . . . . 99 LYS H . 50845 1 371 . 1 . 1 99 99 LYS C C 13 179.236 0.000 . 1 . . . . . 99 LYS C . 50845 1 372 . 1 . 1 99 99 LYS CA C 13 57.731 0.043 . 1 . . . . . 99 LYS CA . 50845 1 373 . 1 . 1 99 99 LYS CB C 13 29.505 1.188 . 1 . . . . . 99 LYS CB . 50845 1 374 . 1 . 1 99 99 LYS N N 15 120.473 0.019 . 1 . . . . . 99 LYS N . 50845 1 375 . 1 . 1 100 100 VAL H H 1 8.400 0.004 . 1 . . . . . 100 VAL H . 50845 1 376 . 1 . 1 100 100 VAL C C 13 179.038 0.052 . 1 . . . . . 100 VAL C . 50845 1 377 . 1 . 1 100 100 VAL CA C 13 66.648 0.037 . 1 . . . . . 100 VAL CA . 50845 1 378 . 1 . 1 100 100 VAL CB C 13 30.880 0.123 . 1 . . . . . 100 VAL CB . 50845 1 379 . 1 . 1 100 100 VAL N N 15 120.272 0.140 . 1 . . . . . 100 VAL N . 50845 1 380 . 1 . 1 101 101 LYS H H 1 8.090 0.007 . 1 . . . . . 101 LYS H . 50845 1 381 . 1 . 1 101 101 LYS C C 13 178.727 0.020 . 1 . . . . . 101 LYS C . 50845 1 382 . 1 . 1 101 101 LYS CA C 13 59.780 0.027 . 1 . . . . . 101 LYS CA . 50845 1 383 . 1 . 1 101 101 LYS CB C 13 30.385 1.168 . 1 . . . . . 101 LYS CB . 50845 1 384 . 1 . 1 101 101 LYS N N 15 122.742 0.031 . 1 . . . . . 101 LYS N . 50845 1 385 . 1 . 1 102 102 GLU H H 1 7.785 0.003 . 1 . . . . . 102 GLU H . 50845 1 386 . 1 . 1 102 102 GLU C C 13 179.154 0.074 . 1 . . . . . 102 GLU C . 50845 1 387 . 1 . 1 102 102 GLU CA C 13 59.155 0.019 . 1 . . . . . 102 GLU CA . 50845 1 388 . 1 . 1 102 102 GLU CB C 13 28.717 1.064 . 1 . . . . . 102 GLU CB . 50845 1 389 . 1 . 1 102 102 GLU N N 15 120.000 0.135 . 1 . . . . . 102 GLU N . 50845 1 390 . 1 . 1 103 103 LEU H H 1 8.287 0.009 . 1 . . . . . 103 LEU H . 50845 1 391 . 1 . 1 103 103 LEU C C 13 179.137 0.000 . 1 . . . . . 103 LEU C . 50845 1 392 . 1 . 1 103 103 LEU CA C 13 57.783 0.042 . 1 . . . . . 103 LEU CA . 50845 1 393 . 1 . 1 103 103 LEU CB C 13 41.841 0.000 . 1 . . . . . 103 LEU CB . 50845 1 394 . 1 . 1 103 103 LEU N N 15 119.582 0.115 . 1 . . . . . 103 LEU N . 50845 1 395 . 1 . 1 104 104 THR H H 1 8.469 0.005 . 1 . . . . . 104 THR H . 50845 1 396 . 1 . 1 104 104 THR C C 13 176.713 0.011 . 1 . . . . . 104 THR C . 50845 1 397 . 1 . 1 104 104 THR CA C 13 67.259 0.097 . 1 . . . . . 104 THR CA . 50845 1 398 . 1 . 1 104 104 THR CB C 13 67.497 1.209 . 1 . . . . . 104 THR CB . 50845 1 399 . 1 . 1 104 104 THR N N 15 114.417 0.031 . 1 . . . . . 104 THR N . 50845 1 400 . 1 . 1 105 105 GLN H H 1 7.622 0.011 . 1 . . . . . 105 GLN H . 50845 1 401 . 1 . 1 105 105 GLN C C 13 178.855 0.012 . 1 . . . . . 105 GLN C . 50845 1 402 . 1 . 1 105 105 GLN CA C 13 58.883 0.017 . 1 . . . . . 105 GLN CA . 50845 1 403 . 1 . 1 105 105 GLN CB C 13 27.717 0.000 . 1 . . . . . 105 GLN CB . 50845 1 404 . 1 . 1 105 105 GLN N N 15 120.339 0.140 . 1 . . . . . 105 GLN N . 50845 1 405 . 1 . 1 106 106 LYS H H 1 7.843 0.009 . 1 . . . . . 106 LYS H . 50845 1 406 . 1 . 1 106 106 LYS C C 13 179.681 0.001 . 1 . . . . . 106 LYS C . 50845 1 407 . 1 . 1 106 106 LYS CA C 13 59.434 0.003 . 1 . . . . . 106 LYS CA . 50845 1 408 . 1 . 1 106 106 LYS CB C 13 31.571 1.166 . 1 . . . . . 106 LYS CB . 50845 1 409 . 1 . 1 106 106 LYS N N 15 120.609 0.137 . 1 . . . . . 106 LYS N . 50845 1 410 . 1 . 1 107 107 ILE H H 1 8.458 0.007 . 1 . . . . . 107 ILE H . 50845 1 411 . 1 . 1 107 107 ILE C C 13 177.369 0.011 . 1 . . . . . 107 ILE C . 50845 1 412 . 1 . 1 107 107 ILE CA C 13 65.475 0.015 . 1 . . . . . 107 ILE CA . 50845 1 413 . 1 . 1 107 107 ILE CB C 13 37.785 0.050 . 1 . . . . . 107 ILE CB . 50845 1 414 . 1 . 1 107 107 ILE N N 15 121.277 0.066 . 1 . . . . . 107 ILE N . 50845 1 415 . 1 . 1 108 108 GLN H H 1 7.846 0.007 . 1 . . . . . 108 GLN H . 50845 1 416 . 1 . 1 108 108 GLN C C 13 178.595 0.003 . 1 . . . . . 108 GLN C . 50845 1 417 . 1 . 1 108 108 GLN CA C 13 58.719 0.000 . 1 . . . . . 108 GLN CA . 50845 1 418 . 1 . 1 108 108 GLN CB C 13 27.591 0.000 . 1 . . . . . 108 GLN CB . 50845 1 419 . 1 . 1 108 108 GLN N N 15 117.277 0.131 . 1 . . . . . 108 GLN N . 50845 1 420 . 1 . 1 109 109 ALA H H 1 7.639 0.005 . 1 . . . . . 109 ALA H . 50845 1 421 . 1 . 1 109 109 ALA C C 13 179.030 0.000 . 1 . . . . . 109 ALA C . 50845 1 422 . 1 . 1 109 109 ALA CA C 13 53.927 0.023 . 1 . . . . . 109 ALA CA . 50845 1 423 . 1 . 1 109 109 ALA CB C 13 16.836 1.184 . 1 . . . . . 109 ALA CB . 50845 1 424 . 1 . 1 109 109 ALA N N 15 119.519 0.033 . 1 . . . . . 109 ALA N . 50845 1 425 . 1 . 1 110 110 ALA H H 1 7.535 0.010 . 1 . . . . . 110 ALA H . 50845 1 426 . 1 . 1 110 110 ALA C C 13 178.548 0.003 . 1 . . . . . 110 ALA C . 50845 1 427 . 1 . 1 110 110 ALA CA C 13 53.080 0.039 . 1 . . . . . 110 ALA CA . 50845 1 428 . 1 . 1 110 110 ALA CB C 13 18.517 0.000 . 1 . . . . . 110 ALA CB . 50845 1 429 . 1 . 1 110 110 ALA N N 15 119.390 0.137 . 1 . . . . . 110 ALA N . 50845 1 430 . 1 . 1 111 111 LEU H H 1 7.487 0.006 . 1 . . . . . 111 LEU H . 50845 1 431 . 1 . 1 111 111 LEU C C 13 176.830 0.000 . 1 . . . . . 111 LEU C . 50845 1 432 . 1 . 1 111 111 LEU CA C 13 54.903 0.000 . 1 . . . . . 111 LEU CA . 50845 1 433 . 1 . 1 111 111 LEU CB C 13 41.683 0.000 . 1 . . . . . 111 LEU CB . 50845 1 434 . 1 . 1 111 111 LEU N N 15 117.225 0.137 . 1 . . . . . 111 LEU N . 50845 1 435 . 1 . 1 112 112 ARG H H 1 7.449 0.010 . 1 . . . . . 112 ARG H . 50845 1 436 . 1 . 1 112 112 ARG C C 13 173.428 0.000 . 1 . . . . . 112 ARG C . 50845 1 437 . 1 . 1 112 112 ARG CA C 13 53.807 0.000 . 1 . . . . . 112 ARG CA . 50845 1 438 . 1 . 1 112 112 ARG CB C 13 29.563 0.000 . 1 . . . . . 112 ARG CB . 50845 1 439 . 1 . 1 112 112 ARG N N 15 120.866 0.133 . 1 . . . . . 112 ARG N . 50845 1 440 . 1 . 1 117 117 GLY H H 1 7.888 0.005 . 1 . . . . . 117 GLY H . 50845 1 441 . 1 . 1 117 117 GLY C C 13 176.837 0.000 . 1 . . . . . 117 GLY C . 50845 1 442 . 1 . 1 117 117 GLY CA C 13 46.780 0.000 . 1 . . . . . 117 GLY CA . 50845 1 443 . 1 . 1 117 117 GLY N N 15 106.870 0.051 . 1 . . . . . 117 GLY N . 50845 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 50845 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Beta prime' _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 TROSY' . . . 50845 2 3 '3D HNCO' . . . 50845 2 5 '3D HNCA' . . . 50845 2 7 '3D HNCACB' . . . 50845 2 9 '3D HN(CO)CA' . . . 50845 2 11 '3D HN(CA)CO' . . . 50845 2 13 '3D HN(CO)CACB' . . . 50845 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 1 $software_1 . . 50845 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 23 23 GLN H H 1 7.778 0.009 . 1 . . . . . 23 GLN H . 50845 2 2 . 1 . 1 23 23 GLN C C 13 178.685 0.000 . 1 . . . . . 23 GLN C . 50845 2 3 . 1 . 1 23 23 GLN CA C 13 59.196 0.000 . 1 . . . . . 23 GLN CA . 50845 2 4 . 1 . 1 23 23 GLN CB C 13 27.487 0.000 . 1 . . . . . 23 GLN CB . 50845 2 5 . 1 . 1 23 23 GLN N N 15 116.851 0.137 . 1 . . . . . 23 GLN N . 50845 2 6 . 1 . 1 25 25 VAL H H 1 8.009 0.005 . 1 . . . . . 25 VAL H . 50845 2 7 . 1 . 1 25 25 VAL C C 13 178.049 0.000 . 1 . . . . . 25 VAL C . 50845 2 8 . 1 . 1 25 25 VAL CA C 13 66.540 0.000 . 1 . . . . . 25 VAL CA . 50845 2 9 . 1 . 1 25 25 VAL CB C 13 30.937 0.000 . 1 . . . . . 25 VAL CB . 50845 2 10 . 1 . 1 25 25 VAL N N 15 121.454 0.018 . 1 . . . . . 25 VAL N . 50845 2 11 . 1 . 1 28 28 GLN H H 1 8.117 0.002 . 1 . . . . . 28 GLN H . 50845 2 12 . 1 . 1 28 28 GLN C C 13 178.500 0.000 . 1 . . . . . 28 GLN C . 50845 2 13 . 1 . 1 28 28 GLN CA C 13 58.902 0.000 . 1 . . . . . 28 GLN CA . 50845 2 14 . 1 . 1 28 28 GLN CB C 13 28.425 0.000 . 1 . . . . . 28 GLN CB . 50845 2 15 . 1 . 1 28 28 GLN N N 15 119.628 0.021 . 1 . . . . . 28 GLN N . 50845 2 16 . 1 . 1 29 29 LYS H H 1 8.879 0.003 . 1 . . . . . 29 LYS H . 50845 2 17 . 1 . 1 29 29 LYS C C 13 178.122 0.000 . 1 . . . . . 29 LYS C . 50845 2 18 . 1 . 1 29 29 LYS CA C 13 60.125 0.000 . 1 . . . . . 29 LYS CA . 50845 2 19 . 1 . 1 29 29 LYS CB C 13 31.446 0.000 . 1 . . . . . 29 LYS CB . 50845 2 20 . 1 . 1 29 29 LYS N N 15 121.200 0.042 . 1 . . . . . 29 LYS N . 50845 2 21 . 1 . 1 33 33 GLN H H 1 7.663 0.003 . 1 . . . . . 33 GLN H . 50845 2 22 . 1 . 1 33 33 GLN C C 13 179.062 0.000 . 1 . . . . . 33 GLN C . 50845 2 23 . 1 . 1 33 33 GLN CA C 13 59.232 0.078 . 1 . . . . . 33 GLN CA . 50845 2 24 . 1 . 1 33 33 GLN CB C 13 28.698 0.000 . 1 . . . . . 33 GLN CB . 50845 2 25 . 1 . 1 33 33 GLN N N 15 119.592 0.045 . 1 . . . . . 33 GLN N . 50845 2 26 . 1 . 1 34 34 ALA H H 1 7.823 0.004 . 1 . . . . . 34 ALA H . 50845 2 27 . 1 . 1 34 34 ALA C C 13 180.718 0.049 . 1 . . . . . 34 ALA C . 50845 2 28 . 1 . 1 34 34 ALA CA C 13 55.183 0.000 . 1 . . . . . 34 ALA CA . 50845 2 29 . 1 . 1 34 34 ALA CB C 13 17.279 0.028 . 1 . . . . . 34 ALA CB . 50845 2 30 . 1 . 1 34 34 ALA N N 15 122.950 0.023 . 1 . . . . . 34 ALA N . 50845 2 31 . 1 . 1 35 35 ASP H H 1 8.215 0.007 . 1 . . . . . 35 ASP H . 50845 2 32 . 1 . 1 35 35 ASP C C 13 179.518 0.015 . 1 . . . . . 35 ASP C . 50845 2 33 . 1 . 1 35 35 ASP CA C 13 57.227 0.006 . 1 . . . . . 35 ASP CA . 50845 2 34 . 1 . 1 35 35 ASP CB C 13 39.921 0.000 . 1 . . . . . 35 ASP CB . 50845 2 35 . 1 . 1 35 35 ASP N N 15 121.065 0.081 . 1 . . . . . 35 ASP N . 50845 2 36 . 1 . 1 36 36 LEU H H 1 8.791 0.005 . 1 . . . . . 36 LEU H . 50845 2 37 . 1 . 1 36 36 LEU C C 13 177.980 0.059 . 1 . . . . . 36 LEU C . 50845 2 38 . 1 . 1 36 36 LEU CA C 13 58.081 0.038 . 1 . . . . . 36 LEU CA . 50845 2 39 . 1 . 1 36 36 LEU CB C 13 41.340 0.000 . 1 . . . . . 36 LEU CB . 50845 2 40 . 1 . 1 36 36 LEU N N 15 123.873 0.023 . 1 . . . . . 36 LEU N . 50845 2 41 . 1 . 1 37 37 ASN H H 1 8.281 0.003 . 1 . . . . . 37 ASN H . 50845 2 42 . 1 . 1 37 37 ASN C C 13 178.408 0.000 . 1 . . . . . 37 ASN C . 50845 2 43 . 1 . 1 37 37 ASN CA C 13 56.209 0.000 . 1 . . . . . 37 ASN CA . 50845 2 44 . 1 . 1 37 37 ASN CB C 13 37.722 0.000 . 1 . . . . . 37 ASN CB . 50845 2 45 . 1 . 1 37 37 ASN N N 15 118.538 0.030 . 1 . . . . . 37 ASN N . 50845 2 46 . 1 . 1 39 39 ALA H H 1 8.060 0.003 . 1 . . . . . 39 ALA H . 50845 2 47 . 1 . 1 39 39 ALA C C 13 179.309 0.018 . 1 . . . . . 39 ALA C . 50845 2 48 . 1 . 1 39 39 ALA CA C 13 54.988 0.000 . 1 . . . . . 39 ALA CA . 50845 2 49 . 1 . 1 39 39 ALA CB C 13 17.253 0.000 . 1 . . . . . 39 ALA CB . 50845 2 50 . 1 . 1 39 39 ALA N N 15 123.355 0.026 . 1 . . . . . 39 ALA N . 50845 2 51 . 1 . 1 40 40 LYS H H 1 8.408 0.005 . 1 . . . . . 40 LYS H . 50845 2 52 . 1 . 1 40 40 LYS C C 13 179.457 0.000 . 1 . . . . . 40 LYS C . 50845 2 53 . 1 . 1 40 40 LYS CA C 13 60.144 0.000 . 1 . . . . . 40 LYS CA . 50845 2 54 . 1 . 1 40 40 LYS CB C 13 31.603 0.000 . 1 . . . . . 40 LYS CB . 50845 2 55 . 1 . 1 40 40 LYS N N 15 117.380 0.011 . 1 . . . . . 40 LYS N . 50845 2 56 . 1 . 1 44 44 GLU H H 1 7.865 0.003 . 1 . . . . . 44 GLU H . 50845 2 57 . 1 . 1 44 44 GLU C C 13 179.199 0.009 . 1 . . . . . 44 GLU C . 50845 2 58 . 1 . 1 44 44 GLU CA C 13 58.939 0.000 . 1 . . . . . 44 GLU CA . 50845 2 59 . 1 . 1 44 44 GLU CB C 13 29.038 0.000 . 1 . . . . . 44 GLU CB . 50845 2 60 . 1 . 1 44 44 GLU N N 15 117.842 0.017 . 1 . . . . . 44 GLU N . 50845 2 61 . 1 . 1 45 45 GLU H H 1 7.501 0.003 . 1 . . . . . 45 GLU H . 50845 2 62 . 1 . 1 45 45 GLU C C 13 179.197 0.014 . 1 . . . . . 45 GLU C . 50845 2 63 . 1 . 1 45 45 GLU CA C 13 58.809 0.060 . 1 . . . . . 45 GLU CA . 50845 2 64 . 1 . 1 45 45 GLU CB C 13 29.006 0.000 . 1 . . . . . 45 GLU CB . 50845 2 65 . 1 . 1 45 45 GLU N N 15 117.543 0.026 . 1 . . . . . 45 GLU N . 50845 2 66 . 1 . 1 46 46 ILE H H 1 8.206 0.003 . 1 . . . . . 46 ILE H . 50845 2 67 . 1 . 1 46 46 ILE C C 13 178.302 0.128 . 1 . . . . . 46 ILE C . 50845 2 68 . 1 . 1 46 46 ILE CA C 13 62.562 0.040 . 1 . . . . . 46 ILE CA . 50845 2 69 . 1 . 1 46 46 ILE CB C 13 35.963 1.177 . 1 . . . . . 46 ILE CB . 50845 2 70 . 1 . 1 46 46 ILE N N 15 117.039 0.017 . 1 . . . . . 46 ILE N . 50845 2 71 . 1 . 1 47 47 GLU H H 1 8.470 0.016 . 1 . . . . . 47 GLU H . 50845 2 72 . 1 . 1 47 47 GLU C C 13 178.250 0.000 . 1 . . . . . 47 GLU C . 50845 2 73 . 1 . 1 47 47 GLU CA C 13 59.757 0.065 . 1 . . . . . 47 GLU CA . 50845 2 74 . 1 . 1 47 47 GLU CB C 13 29.109 0.000 . 1 . . . . . 47 GLU CB . 50845 2 75 . 1 . 1 47 47 GLU N N 15 119.083 0.140 . 1 . . . . . 47 GLU N . 50845 2 76 . 1 . 1 48 48 THR H H 1 7.132 0.004 . 1 . . . . . 48 THR H . 50845 2 77 . 1 . 1 48 48 THR C C 13 175.099 0.078 . 1 . . . . . 48 THR C . 50845 2 78 . 1 . 1 48 48 THR CA C 13 61.990 0.004 . 1 . . . . . 48 THR CA . 50845 2 79 . 1 . 1 48 48 THR CB C 13 69.357 0.000 . 1 . . . . . 48 THR CB . 50845 2 80 . 1 . 1 48 48 THR N N 15 107.396 0.050 . 1 . . . . . 48 THR N . 50845 2 81 . 1 . 1 49 49 LEU H H 1 7.321 0.010 . 1 . . . . . 49 LEU H . 50845 2 82 . 1 . 1 49 49 LEU CA C 13 53.367 0.000 . 1 . . . . . 49 LEU CA . 50845 2 83 . 1 . 1 49 49 LEU CB C 13 40.232 0.000 . 1 . . . . . 49 LEU CB . 50845 2 84 . 1 . 1 49 49 LEU N N 15 123.243 0.138 . 1 . . . . . 49 LEU N . 50845 2 85 . 1 . 1 55 55 ILE H H 1 7.815 0.006 . 1 . . . . . 55 ILE H . 50845 2 86 . 1 . 1 55 55 ILE C C 13 173.026 0.031 . 1 . . . . . 55 ILE C . 50845 2 87 . 1 . 1 55 55 ILE CA C 13 59.378 0.021 . 1 . . . . . 55 ILE CA . 50845 2 88 . 1 . 1 55 55 ILE CB C 13 41.536 0.000 . 1 . . . . . 55 ILE CB . 50845 2 89 . 1 . 1 55 55 ILE N N 15 123.575 0.118 . 1 . . . . . 55 ILE N . 50845 2 90 . 1 . 1 56 56 TYR H H 1 9.255 0.004 . 1 . . . . . 56 TYR H . 50845 2 91 . 1 . 1 56 56 TYR C C 13 174.387 0.011 . 1 . . . . . 56 TYR C . 50845 2 92 . 1 . 1 56 56 TYR CA C 13 55.897 0.031 . 1 . . . . . 56 TYR CA . 50845 2 93 . 1 . 1 56 56 TYR CB C 13 40.557 0.000 . 1 . . . . . 56 TYR CB . 50845 2 94 . 1 . 1 56 56 TYR N N 15 123.833 0.020 . 1 . . . . . 56 TYR N . 50845 2 95 . 1 . 1 57 57 LYS H H 1 9.349 0.010 . 1 . . . . . 57 LYS H . 50845 2 96 . 1 . 1 57 57 LYS C C 13 174.751 0.079 . 1 . . . . . 57 LYS C . 50845 2 97 . 1 . 1 57 57 LYS CA C 13 53.686 0.000 . 1 . . . . . 57 LYS CA . 50845 2 98 . 1 . 1 57 57 LYS CB C 13 35.591 0.000 . 1 . . . . . 57 LYS CB . 50845 2 99 . 1 . 1 57 57 LYS N N 15 120.311 0.139 . 1 . . . . . 57 LYS N . 50845 2 100 . 1 . 1 58 58 THR H H 1 8.037 0.005 . 1 . . . . . 58 THR H . 50845 2 101 . 1 . 1 58 58 THR C C 13 180.063 0.000 . 1 . . . . . 58 THR C . 50845 2 102 . 1 . 1 58 58 THR CA C 13 62.299 0.043 . 1 . . . . . 58 THR CA . 50845 2 103 . 1 . 1 58 58 THR CB C 13 67.988 1.126 . 1 . . . . . 58 THR CB . 50845 2 104 . 1 . 1 58 58 THR N N 15 118.517 0.130 . 1 . . . . . 58 THR N . 50845 2 105 . 1 . 1 59 59 VAL H H 1 9.219 0.010 . 1 . . . . . 59 VAL H . 50845 2 106 . 1 . 1 59 59 VAL C C 13 174.994 0.008 . 1 . . . . . 59 VAL C . 50845 2 107 . 1 . 1 59 59 VAL CA C 13 60.197 0.000 . 1 . . . . . 59 VAL CA . 50845 2 108 . 1 . 1 59 59 VAL CB C 13 31.791 0.000 . 1 . . . . . 59 VAL CB . 50845 2 109 . 1 . 1 59 59 VAL N N 15 129.262 0.081 . 1 . . . . . 59 VAL N . 50845 2 110 . 1 . 1 61 61 THR H H 1 8.393 0.006 . 1 . . . . . 61 THR H . 50845 2 111 . 1 . 1 61 61 THR C C 13 174.244 0.010 . 1 . . . . . 61 THR C . 50845 2 112 . 1 . 1 61 61 THR CA C 13 61.055 0.004 . 1 . . . . . 61 THR CA . 50845 2 113 . 1 . 1 61 61 THR CB C 13 67.548 1.143 . 1 . . . . . 61 THR CB . 50845 2 114 . 1 . 1 61 61 THR N N 15 119.130 0.014 . 1 . . . . . 61 THR N . 50845 2 115 . 1 . 1 62 62 LEU H H 1 7.934 0.008 . 1 . . . . . 62 LEU H . 50845 2 116 . 1 . 1 62 62 LEU C C 13 175.086 0.022 . 1 . . . . . 62 LEU C . 50845 2 117 . 1 . 1 62 62 LEU CA C 13 53.554 0.016 . 1 . . . . . 62 LEU CA . 50845 2 118 . 1 . 1 62 62 LEU CB C 13 43.988 1.201 . 1 . . . . . 62 LEU CB . 50845 2 119 . 1 . 1 62 62 LEU N N 15 124.031 0.023 . 1 . . . . . 62 LEU N . 50845 2 120 . 1 . 1 63 63 ILE H H 1 8.841 0.008 . 1 . . . . . 63 ILE H . 50845 2 121 . 1 . 1 63 63 ILE C C 13 175.454 0.000 . 1 . . . . . 63 ILE C . 50845 2 122 . 1 . 1 63 63 ILE CA C 13 60.988 0.023 . 1 . . . . . 63 ILE CA . 50845 2 123 . 1 . 1 63 63 ILE N N 15 126.441 0.138 . 1 . . . . . 63 ILE N . 50845 2 124 . 1 . 1 64 64 VAL H H 1 8.728 0.011 . 1 . . . . . 64 VAL H . 50845 2 125 . 1 . 1 64 64 VAL C C 13 174.726 0.012 . 1 . . . . . 64 VAL C . 50845 2 126 . 1 . 1 64 64 VAL CA C 13 59.398 0.014 . 1 . . . . . 64 VAL CA . 50845 2 127 . 1 . 1 64 64 VAL CB C 13 34.840 0.000 . 1 . . . . . 64 VAL CB . 50845 2 128 . 1 . 1 64 64 VAL N N 15 122.683 0.131 . 1 . . . . . 64 VAL N . 50845 2 129 . 1 . 1 65 65 LYS H H 1 8.680 0.004 . 1 . . . . . 65 LYS H . 50845 2 130 . 1 . 1 65 65 LYS C C 13 175.894 0.009 . 1 . . . . . 65 LYS C . 50845 2 131 . 1 . 1 65 65 LYS CA C 13 57.528 0.007 . 1 . . . . . 65 LYS CA . 50845 2 132 . 1 . 1 65 65 LYS N N 15 129.589 0.021 . 1 . . . . . 65 LYS N . 50845 2 133 . 1 . 1 66 66 THR H H 1 8.627 0.011 . 1 . . . . . 66 THR H . 50845 2 134 . 1 . 1 66 66 THR C C 13 172.557 0.000 . 1 . . . . . 66 THR C . 50845 2 135 . 1 . 1 66 66 THR CA C 13 58.617 0.000 . 1 . . . . . 66 THR CA . 50845 2 136 . 1 . 1 66 66 THR CB C 13 69.938 0.000 . 1 . . . . . 66 THR CB . 50845 2 137 . 1 . 1 66 66 THR N N 15 122.718 0.130 . 1 . . . . . 66 THR N . 50845 2 138 . 1 . 1 68 68 LYS H H 1 8.384 0.009 . 1 . . . . . 68 LYS H . 50845 2 139 . 1 . 1 68 68 LYS CB C 13 28.836 0.000 . 1 . . . . . 68 LYS CB . 50845 2 140 . 1 . 1 68 68 LYS N N 15 116.520 0.046 . 1 . . . . . 68 LYS N . 50845 2 141 . 1 . 1 71 71 ALA H H 1 8.297 0.011 . 1 . . . . . 71 ALA H . 50845 2 142 . 1 . 1 71 71 ALA C C 13 179.870 0.023 . 1 . . . . . 71 ALA C . 50845 2 143 . 1 . 1 71 71 ALA CA C 13 54.919 0.026 . 1 . . . . . 71 ALA CA . 50845 2 144 . 1 . 1 71 71 ALA CB C 13 17.401 0.024 . 1 . . . . . 71 ALA CB . 50845 2 145 . 1 . 1 71 71 ALA N N 15 122.998 0.028 . 1 . . . . . 71 ALA N . 50845 2 146 . 1 . 1 72 72 VAL H H 1 8.542 0.004 . 1 . . . . . 72 VAL H . 50845 2 147 . 1 . 1 72 72 VAL C C 13 177.613 0.015 . 1 . . . . . 72 VAL C . 50845 2 148 . 1 . 1 72 72 VAL CA C 13 66.578 0.053 . 1 . . . . . 72 VAL CA . 50845 2 149 . 1 . 1 72 72 VAL N N 15 117.302 0.012 . 1 . . . . . 72 VAL N . 50845 2 150 . 1 . 1 73 73 GLN H H 1 7.248 0.004 . 1 . . . . . 73 GLN H . 50845 2 151 . 1 . 1 73 73 GLN C C 13 179.081 0.030 . 1 . . . . . 73 GLN C . 50845 2 152 . 1 . 1 73 73 GLN CB C 13 27.573 0.000 . 1 . . . . . 73 GLN CB . 50845 2 153 . 1 . 1 73 73 GLN N N 15 118.209 0.029 . 1 . . . . . 73 GLN N . 50845 2 154 . 1 . 1 79 79 ILE H H 1 8.487 0.004 . 1 . . . . . 79 ILE H . 50845 2 155 . 1 . 1 79 79 ILE C C 13 177.166 0.008 . 1 . . . . . 79 ILE C . 50845 2 156 . 1 . 1 79 79 ILE CA C 13 65.899 0.004 . 1 . . . . . 79 ILE CA . 50845 2 157 . 1 . 1 79 79 ILE CB C 13 37.013 1.166 . 1 . . . . . 79 ILE CB . 50845 2 158 . 1 . 1 79 79 ILE N N 15 120.194 0.040 . 1 . . . . . 79 ILE N . 50845 2 159 . 1 . 1 80 80 GLU H H 1 7.711 0.014 . 1 . . . . . 80 GLU H . 50845 2 160 . 1 . 1 80 80 GLU C C 13 179.281 0.067 . 1 . . . . . 80 GLU C . 50845 2 161 . 1 . 1 80 80 GLU CA C 13 59.566 0.111 . 1 . . . . . 80 GLU CA . 50845 2 162 . 1 . 1 80 80 GLU CB C 13 28.796 0.034 . 1 . . . . . 80 GLU CB . 50845 2 163 . 1 . 1 80 80 GLU N N 15 118.885 0.138 . 1 . . . . . 80 GLU N . 50845 2 164 . 1 . 1 81 81 THR H H 1 7.933 0.008 . 1 . . . . . 81 THR H . 50845 2 165 . 1 . 1 81 81 THR C C 13 177.330 0.012 . 1 . . . . . 81 THR C . 50845 2 166 . 1 . 1 81 81 THR CA C 13 66.236 0.011 . 1 . . . . . 81 THR CA . 50845 2 167 . 1 . 1 81 81 THR CB C 13 68.702 0.000 . 1 . . . . . 81 THR CB . 50845 2 168 . 1 . 1 81 81 THR N N 15 114.114 0.035 . 1 . . . . . 81 THR N . 50845 2 169 . 1 . 1 82 82 LEU H H 1 8.364 0.003 . 1 . . . . . 82 LEU H . 50845 2 170 . 1 . 1 82 82 LEU C C 13 178.746 0.000 . 1 . . . . . 82 LEU C . 50845 2 171 . 1 . 1 82 82 LEU CA C 13 57.921 0.000 . 1 . . . . . 82 LEU CA . 50845 2 172 . 1 . 1 82 82 LEU CB C 13 41.691 0.000 . 1 . . . . . 82 LEU CB . 50845 2 173 . 1 . 1 82 82 LEU N N 15 123.513 0.022 . 1 . . . . . 82 LEU N . 50845 2 174 . 1 . 1 99 99 LYS H H 1 7.452 0.004 . 1 . . . . . 99 LYS H . 50845 2 175 . 1 . 1 99 99 LYS C C 13 179.250 0.000 . 1 . . . . . 99 LYS C . 50845 2 176 . 1 . 1 99 99 LYS CA C 13 57.773 0.000 . 1 . . . . . 99 LYS CA . 50845 2 177 . 1 . 1 99 99 LYS CB C 13 29.553 0.000 . 1 . . . . . 99 LYS CB . 50845 2 178 . 1 . 1 99 99 LYS N N 15 120.643 0.051 . 1 . . . . . 99 LYS N . 50845 2 179 . 1 . 1 102 102 GLU H H 1 7.750 0.017 . 1 . . . . . 102 GLU H . 50845 2 180 . 1 . 1 102 102 GLU C C 13 179.195 0.000 . 1 . . . . . 102 GLU C . 50845 2 181 . 1 . 1 102 102 GLU CA C 13 58.530 0.000 . 1 . . . . . 102 GLU CA . 50845 2 182 . 1 . 1 102 102 GLU CB C 13 29.285 0.000 . 1 . . . . . 102 GLU CB . 50845 2 183 . 1 . 1 102 102 GLU N N 15 119.844 0.098 . 1 . . . . . 102 GLU N . 50845 2 184 . 1 . 1 104 104 THR H H 1 8.467 0.005 . 1 . . . . . 104 THR H . 50845 2 185 . 1 . 1 104 104 THR CA C 13 67.162 0.000 . 1 . . . . . 104 THR CA . 50845 2 186 . 1 . 1 104 104 THR CB C 13 68.341 0.000 . 1 . . . . . 104 THR CB . 50845 2 187 . 1 . 1 104 104 THR N N 15 113.525 0.014 . 1 . . . . . 104 THR N . 50845 2 188 . 1 . 1 108 108 GLN H H 1 7.909 0.012 . 1 . . . . . 108 GLN H . 50845 2 189 . 1 . 1 108 108 GLN C C 13 178.581 0.000 . 1 . . . . . 108 GLN C . 50845 2 190 . 1 . 1 108 108 GLN CA C 13 58.792 0.000 . 1 . . . . . 108 GLN CA . 50845 2 191 . 1 . 1 108 108 GLN N N 15 117.360 0.021 . 1 . . . . . 108 GLN N . 50845 2 192 . 1 . 1 111 111 LEU H H 1 7.391 0.005 . 1 . . . . . 111 LEU H . 50845 2 193 . 1 . 1 111 111 LEU C C 13 176.239 0.000 . 1 . . . . . 111 LEU C . 50845 2 194 . 1 . 1 111 111 LEU CA C 13 54.558 0.007 . 1 . . . . . 111 LEU CA . 50845 2 195 . 1 . 1 111 111 LEU CB C 13 41.712 0.000 . 1 . . . . . 111 LEU CB . 50845 2 196 . 1 . 1 111 111 LEU N N 15 117.029 0.070 . 1 . . . . . 111 LEU N . 50845 2 197 . 1 . 1 112 112 ARG H H 1 7.402 0.007 . 1 . . . . . 112 ARG H . 50845 2 198 . 1 . 1 112 112 ARG C C 13 173.425 0.000 . 1 . . . . . 112 ARG C . 50845 2 199 . 1 . 1 112 112 ARG CA C 13 53.807 0.000 . 1 . . . . . 112 ARG CA . 50845 2 200 . 1 . 1 112 112 ARG CB C 13 29.576 0.000 . 1 . . . . . 112 ARG CB . 50845 2 201 . 1 . 1 112 112 ARG N N 15 120.881 0.033 . 1 . . . . . 112 ARG N . 50845 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50845 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Beta methyl a' _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 15 '2D 1H-13C HMQC' . . . 50845 3 16 '2D 1H-13C HMQC' . . . 50845 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50845 3 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 4 4 ILE HD11 H 1 0.838 0.000 . 1 . . . . . 4 ILE HD11 . 50845 3 2 . 1 . 1 4 4 ILE HD12 H 1 0.838 0.000 . 1 . . . . . 4 ILE HD12 . 50845 3 3 . 1 . 1 4 4 ILE HD13 H 1 0.838 0.000 . 1 . . . . . 4 ILE HD13 . 50845 3 4 . 1 . 1 4 4 ILE CD1 C 13 12.423 0.000 . 1 . . . . . 4 ILE CD1 . 50845 3 5 . 1 . 1 8 8 VAL HG21 H 1 1.031 0.000 . 1 . . . . . 8 VAL HG21 . 50845 3 6 . 1 . 1 8 8 VAL HG22 H 1 1.031 0.000 . 1 . . . . . 8 VAL HG22 . 50845 3 7 . 1 . 1 8 8 VAL HG23 H 1 1.031 0.000 . 1 . . . . . 8 VAL HG23 . 50845 3 8 . 1 . 1 8 8 VAL CG2 C 13 23.070 0.000 . 1 . . . . . 8 VAL CG2 . 50845 3 9 . 1 . 1 12 12 LEU HD21 H 1 0.958 0.000 . 1 . . . . . 12 LEU HD21 . 50845 3 10 . 1 . 1 12 12 LEU HD22 H 1 0.958 0.000 . 1 . . . . . 12 LEU HD22 . 50845 3 11 . 1 . 1 12 12 LEU HD23 H 1 0.958 0.000 . 1 . . . . . 12 LEU HD23 . 50845 3 12 . 1 . 1 12 12 LEU CD2 C 13 23.256 0.000 . 1 . . . . . 12 LEU CD2 . 50845 3 13 . 1 . 1 15 15 LEU HD21 H 1 1.010 0.000 . 1 . . . . . 15 LEU HD21 . 50845 3 14 . 1 . 1 15 15 LEU HD22 H 1 1.010 0.000 . 1 . . . . . 15 LEU HD22 . 50845 3 15 . 1 . 1 15 15 LEU HD23 H 1 1.010 0.000 . 1 . . . . . 15 LEU HD23 . 50845 3 16 . 1 . 1 15 15 LEU CD2 C 13 25.871 0.000 . 1 . . . . . 15 LEU CD2 . 50845 3 17 . 1 . 1 22 22 LEU HD21 H 1 1.059 0.000 . 1 . . . . . 22 LEU HD21 . 50845 3 18 . 1 . 1 22 22 LEU HD22 H 1 1.059 0.000 . 1 . . . . . 22 LEU HD22 . 50845 3 19 . 1 . 1 22 22 LEU HD23 H 1 1.059 0.000 . 1 . . . . . 22 LEU HD23 . 50845 3 20 . 1 . 1 22 22 LEU CD2 C 13 25.685 0.000 . 1 . . . . . 22 LEU CD2 . 50845 3 21 . 1 . 1 24 24 LEU HD21 H 1 0.961 0.000 . 1 . . . . . 24 LEU HD21 . 50845 3 22 . 1 . 1 24 24 LEU HD22 H 1 0.961 0.000 . 1 . . . . . 24 LEU HD22 . 50845 3 23 . 1 . 1 24 24 LEU HD23 H 1 0.961 0.000 . 1 . . . . . 24 LEU HD23 . 50845 3 24 . 1 . 1 24 24 LEU CD2 C 13 23.633 0.000 . 1 . . . . . 24 LEU CD2 . 50845 3 25 . 1 . 1 25 25 VAL HG21 H 1 1.120 0.000 . 1 . . . . . 25 VAL HG21 . 50845 3 26 . 1 . 1 25 25 VAL HG22 H 1 1.120 0.000 . 1 . . . . . 25 VAL HG22 . 50845 3 27 . 1 . 1 25 25 VAL HG23 H 1 1.120 0.000 . 1 . . . . . 25 VAL HG23 . 50845 3 28 . 1 . 1 25 25 VAL CG2 C 13 23.541 0.000 . 1 . . . . . 25 VAL CG2 . 50845 3 29 . 1 . 1 26 26 ILE HD11 H 1 0.876 0.000 . 1 . . . . . 26 ILE HD11 . 50845 3 30 . 1 . 1 26 26 ILE HD12 H 1 0.876 0.000 . 1 . . . . . 26 ILE HD12 . 50845 3 31 . 1 . 1 26 26 ILE HD13 H 1 0.876 0.000 . 1 . . . . . 26 ILE HD13 . 50845 3 32 . 1 . 1 26 26 ILE CD1 C 13 12.893 0.000 . 1 . . . . . 26 ILE CD1 . 50845 3 33 . 1 . 1 32 32 VAL HG21 H 1 1.004 0.000 . 1 . . . . . 32 VAL HG21 . 50845 3 34 . 1 . 1 32 32 VAL HG22 H 1 1.004 0.000 . 1 . . . . . 32 VAL HG22 . 50845 3 35 . 1 . 1 32 32 VAL HG23 H 1 1.004 0.000 . 1 . . . . . 32 VAL HG23 . 50845 3 36 . 1 . 1 32 32 VAL CG2 C 13 23.159 0.000 . 1 . . . . . 32 VAL CG2 . 50845 3 37 . 1 . 1 34 34 ALA HB1 H 1 1.553 0.000 . 1 . . . . . 34 ALA HB1 . 50845 3 38 . 1 . 1 34 34 ALA HB2 H 1 1.553 0.000 . 1 . . . . . 34 ALA HB2 . 50845 3 39 . 1 . 1 34 34 ALA HB3 H 1 1.553 0.000 . 1 . . . . . 34 ALA HB3 . 50845 3 40 . 1 . 1 34 34 ALA CB C 13 17.887 0.000 . 1 . . . . . 34 ALA CB . 50845 3 41 . 1 . 1 36 36 LEU HD21 H 1 0.978 0.000 . 1 . . . . . 36 LEU HD21 . 50845 3 42 . 1 . 1 36 36 LEU HD22 H 1 0.978 0.000 . 1 . . . . . 36 LEU HD22 . 50845 3 43 . 1 . 1 36 36 LEU HD23 H 1 0.978 0.000 . 1 . . . . . 36 LEU HD23 . 50845 3 44 . 1 . 1 36 36 LEU CD2 C 13 25.974 0.000 . 1 . . . . . 36 LEU CD2 . 50845 3 45 . 1 . 1 39 39 ALA HB1 H 1 1.526 0.000 . 1 . . . . . 39 ALA HB1 . 50845 3 46 . 1 . 1 39 39 ALA HB2 H 1 1.526 0.000 . 1 . . . . . 39 ALA HB2 . 50845 3 47 . 1 . 1 39 39 ALA HB3 H 1 1.526 0.000 . 1 . . . . . 39 ALA HB3 . 50845 3 48 . 1 . 1 39 39 ALA CB C 13 17.951 0.000 . 1 . . . . . 39 ALA CB . 50845 3 49 . 1 . 1 42 42 ALA HB1 H 1 1.525 0.000 . 1 . . . . . 42 ALA HB1 . 50845 3 50 . 1 . 1 42 42 ALA HB2 H 1 1.525 0.000 . 1 . . . . . 42 ALA HB2 . 50845 3 51 . 1 . 1 42 42 ALA HB3 H 1 1.525 0.000 . 1 . . . . . 42 ALA HB3 . 50845 3 52 . 1 . 1 42 42 ALA CB C 13 18.122 0.000 . 1 . . . . . 42 ALA CB . 50845 3 53 . 1 . 1 43 43 LEU HD21 H 1 0.943 0.000 . 1 . . . . . 43 LEU HD21 . 50845 3 54 . 1 . 1 43 43 LEU HD22 H 1 0.943 0.000 . 1 . . . . . 43 LEU HD22 . 50845 3 55 . 1 . 1 43 43 LEU HD23 H 1 0.943 0.000 . 1 . . . . . 43 LEU HD23 . 50845 3 56 . 1 . 1 43 43 LEU CD2 C 13 26.559 0.000 . 1 . . . . . 43 LEU CD2 . 50845 3 57 . 1 . 1 46 46 ILE HD11 H 1 0.416 0.000 . 1 . . . . . 46 ILE HD11 . 50845 3 58 . 1 . 1 46 46 ILE HD12 H 1 0.416 0.000 . 1 . . . . . 46 ILE HD12 . 50845 3 59 . 1 . 1 46 46 ILE HD13 H 1 0.416 0.000 . 1 . . . . . 46 ILE HD13 . 50845 3 60 . 1 . 1 46 46 ILE CD1 C 13 12.762 0.000 . 1 . . . . . 46 ILE CD1 . 50845 3 61 . 1 . 1 48 48 THR HG21 H 1 1.418 0.000 . 1 . . . . . 48 THR HG21 . 50845 3 62 . 1 . 1 48 48 THR HG22 H 1 1.418 0.000 . 1 . . . . . 48 THR HG22 . 50845 3 63 . 1 . 1 48 48 THR HG23 H 1 1.418 0.000 . 1 . . . . . 48 THR HG23 . 50845 3 64 . 1 . 1 48 48 THR CG2 C 13 21.596 0.000 . 1 . . . . . 48 THR CG2 . 50845 3 65 . 1 . 1 49 49 LEU HD21 H 1 0.926 0.000 . 1 . . . . . 49 LEU HD21 . 50845 3 66 . 1 . 1 49 49 LEU HD22 H 1 0.926 0.000 . 1 . . . . . 49 LEU HD22 . 50845 3 67 . 1 . 1 49 49 LEU HD23 H 1 0.926 0.000 . 1 . . . . . 49 LEU HD23 . 50845 3 68 . 1 . 1 49 49 LEU CD2 C 13 21.886 0.000 . 1 . . . . . 49 LEU CD2 . 50845 3 69 . 1 . 1 53 53 ALA HB1 H 1 1.517 0.000 . 1 . . . . . 53 ALA HB1 . 50845 3 70 . 1 . 1 53 53 ALA HB2 H 1 1.517 0.000 . 1 . . . . . 53 ALA HB2 . 50845 3 71 . 1 . 1 53 53 ALA HB3 H 1 1.517 0.000 . 1 . . . . . 53 ALA HB3 . 50845 3 72 . 1 . 1 53 53 ALA CB C 13 20.383 0.000 . 1 . . . . . 53 ALA CB . 50845 3 73 . 1 . 1 55 55 ILE HD11 H 1 0.725 0.000 . 1 . . . . . 55 ILE HD11 . 50845 3 74 . 1 . 1 55 55 ILE HD12 H 1 0.725 0.000 . 1 . . . . . 55 ILE HD12 . 50845 3 75 . 1 . 1 55 55 ILE HD13 H 1 0.725 0.000 . 1 . . . . . 55 ILE HD13 . 50845 3 76 . 1 . 1 55 55 ILE CD1 C 13 13.381 0.000 . 1 . . . . . 55 ILE CD1 . 50845 3 77 . 1 . 1 59 59 VAL HG21 H 1 0.844 0.000 . 1 . . . . . 59 VAL HG21 . 50845 3 78 . 1 . 1 59 59 VAL HG22 H 1 0.844 0.000 . 1 . . . . . 59 VAL HG22 . 50845 3 79 . 1 . 1 59 59 VAL HG23 H 1 0.844 0.000 . 1 . . . . . 59 VAL HG23 . 50845 3 80 . 1 . 1 59 59 VAL CG2 C 13 20.613 0.000 . 1 . . . . . 59 VAL CG2 . 50845 3 81 . 1 . 1 61 61 THR HG21 H 1 1.273 0.000 . 1 . . . . . 61 THR HG21 . 50845 3 82 . 1 . 1 61 61 THR HG22 H 1 1.273 0.000 . 1 . . . . . 61 THR HG22 . 50845 3 83 . 1 . 1 61 61 THR HG23 H 1 1.273 0.000 . 1 . . . . . 61 THR HG23 . 50845 3 84 . 1 . 1 61 61 THR CG2 C 13 21.871 0.000 . 1 . . . . . 61 THR CG2 . 50845 3 85 . 1 . 1 62 62 LEU HD21 H 1 0.885 0.000 . 1 . . . . . 62 LEU HD21 . 50845 3 86 . 1 . 1 62 62 LEU HD22 H 1 0.885 0.000 . 1 . . . . . 62 LEU HD22 . 50845 3 87 . 1 . 1 62 62 LEU HD23 H 1 0.885 0.000 . 1 . . . . . 62 LEU HD23 . 50845 3 88 . 1 . 1 62 62 LEU CD2 C 13 23.823 0.000 . 1 . . . . . 62 LEU CD2 . 50845 3 89 . 1 . 1 63 63 ILE HD11 H 1 0.732 0.000 . 1 . . . . . 63 ILE HD11 . 50845 3 90 . 1 . 1 63 63 ILE HD12 H 1 0.732 0.000 . 1 . . . . . 63 ILE HD12 . 50845 3 91 . 1 . 1 63 63 ILE HD13 H 1 0.732 0.000 . 1 . . . . . 63 ILE HD13 . 50845 3 92 . 1 . 1 63 63 ILE CD1 C 13 14.239 0.000 . 1 . . . . . 63 ILE CD1 . 50845 3 93 . 1 . 1 64 64 VAL HG21 H 1 0.902 0.000 . 1 . . . . . 64 VAL HG21 . 50845 3 94 . 1 . 1 64 64 VAL HG22 H 1 0.902 0.000 . 1 . . . . . 64 VAL HG22 . 50845 3 95 . 1 . 1 64 64 VAL HG23 H 1 0.902 0.000 . 1 . . . . . 64 VAL HG23 . 50845 3 96 . 1 . 1 64 64 VAL CG2 C 13 20.447 0.000 . 1 . . . . . 64 VAL CG2 . 50845 3 97 . 1 . 1 66 66 THR HG21 H 1 1.206 0.000 . 1 . . . . . 66 THR HG21 . 50845 3 98 . 1 . 1 66 66 THR HG22 H 1 1.206 0.000 . 1 . . . . . 66 THR HG22 . 50845 3 99 . 1 . 1 66 66 THR HG23 H 1 1.206 0.000 . 1 . . . . . 66 THR HG23 . 50845 3 100 . 1 . 1 66 66 THR CG2 C 13 19.292 0.000 . 1 . . . . . 66 THR CG2 . 50845 3 101 . 1 . 1 67 67 THR HG21 H 1 1.342 0.000 . 1 . . . . . 67 THR HG21 . 50845 3 102 . 1 . 1 67 67 THR HG22 H 1 1.342 0.000 . 1 . . . . . 67 THR HG22 . 50845 3 103 . 1 . 1 67 67 THR HG23 H 1 1.342 0.000 . 1 . . . . . 67 THR HG23 . 50845 3 104 . 1 . 1 67 67 THR CG2 C 13 22.144 0.000 . 1 . . . . . 67 THR CG2 . 50845 3 105 . 1 . 1 71 71 ALA HB1 H 1 1.218 0.000 . 1 . . . . . 71 ALA HB1 . 50845 3 106 . 1 . 1 71 71 ALA HB2 H 1 1.218 0.000 . 1 . . . . . 71 ALA HB2 . 50845 3 107 . 1 . 1 71 71 ALA HB3 H 1 1.218 0.000 . 1 . . . . . 71 ALA HB3 . 50845 3 108 . 1 . 1 71 71 ALA CB C 13 18.868 0.000 . 1 . . . . . 71 ALA CB . 50845 3 109 . 1 . 1 72 72 VAL HG21 H 1 1.034 0.000 . 1 . . . . . 72 VAL HG21 . 50845 3 110 . 1 . 1 72 72 VAL HG22 H 1 1.034 0.000 . 1 . . . . . 72 VAL HG22 . 50845 3 111 . 1 . 1 72 72 VAL HG23 H 1 1.034 0.000 . 1 . . . . . 72 VAL HG23 . 50845 3 112 . 1 . 1 72 72 VAL CG2 C 13 22.961 0.000 . 1 . . . . . 72 VAL CG2 . 50845 3 113 . 1 . 1 79 79 ILE HD11 H 1 0.861 0.000 . 1 . . . . . 79 ILE HD11 . 50845 3 114 . 1 . 1 79 79 ILE HD12 H 1 0.861 0.000 . 1 . . . . . 79 ILE HD12 . 50845 3 115 . 1 . 1 79 79 ILE HD13 H 1 0.861 0.000 . 1 . . . . . 79 ILE HD13 . 50845 3 116 . 1 . 1 79 79 ILE CD1 C 13 14.960 0.000 . 1 . . . . . 79 ILE CD1 . 50845 3 117 . 1 . 1 81 81 THR HG21 H 1 1.357 0.000 . 1 . . . . . 81 THR HG21 . 50845 3 118 . 1 . 1 81 81 THR HG22 H 1 1.357 0.000 . 1 . . . . . 81 THR HG22 . 50845 3 119 . 1 . 1 81 81 THR HG23 H 1 1.357 0.000 . 1 . . . . . 81 THR HG23 . 50845 3 120 . 1 . 1 81 81 THR CG2 C 13 21.456 0.000 . 1 . . . . . 81 THR CG2 . 50845 3 121 . 1 . 1 82 82 LEU HD21 H 1 1.060 0.000 . 1 . . . . . 82 LEU HD21 . 50845 3 122 . 1 . 1 82 82 LEU HD22 H 1 1.060 0.000 . 1 . . . . . 82 LEU HD22 . 50845 3 123 . 1 . 1 82 82 LEU HD23 H 1 1.060 0.000 . 1 . . . . . 82 LEU HD23 . 50845 3 124 . 1 . 1 82 82 LEU CD2 C 13 22.934 0.000 . 1 . . . . . 82 LEU CD2 . 50845 3 125 . 1 . 1 84 84 VAL HG21 H 1 1.237 0.000 . 1 . . . . . 84 VAL HG21 . 50845 3 126 . 1 . 1 84 84 VAL HG22 H 1 1.237 0.000 . 1 . . . . . 84 VAL HG22 . 50845 3 127 . 1 . 1 84 84 VAL HG23 H 1 1.237 0.000 . 1 . . . . . 84 VAL HG23 . 50845 3 128 . 1 . 1 84 84 VAL CG2 C 13 22.754 0.000 . 1 . . . . . 84 VAL CG2 . 50845 3 129 . 1 . 1 86 86 LEU HD21 H 1 1.001 0.000 . 1 . . . . . 86 LEU HD21 . 50845 3 130 . 1 . 1 86 86 LEU HD22 H 1 1.001 0.000 . 1 . . . . . 86 LEU HD22 . 50845 3 131 . 1 . 1 86 86 LEU HD23 H 1 1.001 0.000 . 1 . . . . . 86 LEU HD23 . 50845 3 132 . 1 . 1 86 86 LEU CD2 C 13 26.494 0.000 . 1 . . . . . 86 LEU CD2 . 50845 3 133 . 1 . 1 89 89 LEU HD21 H 1 0.972 0.000 . 1 . . . . . 89 LEU HD21 . 50845 3 134 . 1 . 1 89 89 LEU HD22 H 1 0.972 0.000 . 1 . . . . . 89 LEU HD22 . 50845 3 135 . 1 . 1 89 89 LEU HD23 H 1 0.972 0.000 . 1 . . . . . 89 LEU HD23 . 50845 3 136 . 1 . 1 89 89 LEU CD2 C 13 25.963 0.000 . 1 . . . . . 89 LEU CD2 . 50845 3 137 . 1 . 1 96 96 ILE HD11 H 1 0.912 0.000 . 1 . . . . . 96 ILE HD11 . 50845 3 138 . 1 . 1 96 96 ILE HD12 H 1 0.912 0.000 . 1 . . . . . 96 ILE HD12 . 50845 3 139 . 1 . 1 96 96 ILE HD13 H 1 0.912 0.000 . 1 . . . . . 96 ILE HD13 . 50845 3 140 . 1 . 1 96 96 ILE CD1 C 13 13.911 0.000 . 1 . . . . . 96 ILE CD1 . 50845 3 141 . 1 . 1 100 100 VAL HG21 H 1 1.042 0.000 . 1 . . . . . 100 VAL HG21 . 50845 3 142 . 1 . 1 100 100 VAL HG22 H 1 1.042 0.000 . 1 . . . . . 100 VAL HG22 . 50845 3 143 . 1 . 1 100 100 VAL HG23 H 1 1.042 0.000 . 1 . . . . . 100 VAL HG23 . 50845 3 144 . 1 . 1 100 100 VAL CG2 C 13 23.558 0.000 . 1 . . . . . 100 VAL CG2 . 50845 3 145 . 1 . 1 103 103 LEU HD21 H 1 1.090 0.000 . 1 . . . . . 103 LEU HD21 . 50845 3 146 . 1 . 1 103 103 LEU HD22 H 1 1.090 0.000 . 1 . . . . . 103 LEU HD22 . 50845 3 147 . 1 . 1 103 103 LEU HD23 H 1 1.090 0.000 . 1 . . . . . 103 LEU HD23 . 50845 3 148 . 1 . 1 103 103 LEU CD2 C 13 24.082 0.000 . 1 . . . . . 103 LEU CD2 . 50845 3 149 . 1 . 1 104 104 THR HG21 H 1 1.289 0.025 . 1 . . . . . 104 THR HG21 . 50845 3 150 . 1 . 1 104 104 THR HG22 H 1 1.289 0.025 . 1 . . . . . 104 THR HG22 . 50845 3 151 . 1 . 1 104 104 THR HG23 H 1 1.289 0.025 . 1 . . . . . 104 THR HG23 . 50845 3 152 . 1 . 1 104 104 THR CG2 C 13 21.251 0.000 . 1 . . . . . 104 THR CG2 . 50845 3 153 . 1 . 1 109 109 ALA HB1 H 1 1.551 0.000 . 1 . . . . . 109 ALA HB1 . 50845 3 154 . 1 . 1 109 109 ALA HB2 H 1 1.551 0.000 . 1 . . . . . 109 ALA HB2 . 50845 3 155 . 1 . 1 109 109 ALA HB3 H 1 1.551 0.000 . 1 . . . . . 109 ALA HB3 . 50845 3 156 . 1 . 1 109 109 ALA CB C 13 18.302 0.000 . 1 . . . . . 109 ALA CB . 50845 3 157 . 1 . 1 110 110 ALA HB1 H 1 1.481 0.026 . 1 . . . . . 110 ALA HB1 . 50845 3 158 . 1 . 1 110 110 ALA HB2 H 1 1.481 0.026 . 1 . . . . . 110 ALA HB2 . 50845 3 159 . 1 . 1 110 110 ALA HB3 H 1 1.481 0.026 . 1 . . . . . 110 ALA HB3 . 50845 3 160 . 1 . 1 110 110 ALA CB C 13 19.216 0.012 . 1 . . . . . 110 ALA CB . 50845 3 161 . 1 . 1 111 111 LEU HD21 H 1 0.934 0.000 . 1 . . . . . 111 LEU HD21 . 50845 3 162 . 1 . 1 111 111 LEU HD22 H 1 0.934 0.000 . 1 . . . . . 111 LEU HD22 . 50845 3 163 . 1 . 1 111 111 LEU HD23 H 1 0.934 0.000 . 1 . . . . . 111 LEU HD23 . 50845 3 164 . 1 . 1 111 111 LEU CD2 C 13 23.046 0.000 . 1 . . . . . 111 LEU CD2 . 50845 3 165 . 1 . 1 115 115 THR HG21 H 1 1.269 0.004 . 1 . . . . . 115 THR HG21 . 50845 3 166 . 1 . 1 115 115 THR HG22 H 1 1.269 0.004 . 1 . . . . . 115 THR HG22 . 50845 3 167 . 1 . 1 115 115 THR HG23 H 1 1.269 0.004 . 1 . . . . . 115 THR HG23 . 50845 3 168 . 1 . 1 115 115 THR CG2 C 13 21.477 0.074 . 1 . . . . . 115 THR CG2 . 50845 3 169 . 1 . 1 116 116 ALA HB1 H 1 1.445 0.023 . 1 . . . . . 116 ALA HB1 . 50845 3 170 . 1 . 1 116 116 ALA HB2 H 1 1.445 0.023 . 1 . . . . . 116 ALA HB2 . 50845 3 171 . 1 . 1 116 116 ALA HB3 H 1 1.445 0.023 . 1 . . . . . 116 ALA HB3 . 50845 3 172 . 1 . 1 116 116 ALA CB C 13 19.626 0.076 . 1 . . . . . 116 ALA CB . 50845 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 50845 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'Beta methyl b' _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 15 '2D 1H-13C HMQC' . . . 50845 4 16 '2D 1H-13C HMQC' . . . 50845 4 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50845 4 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 12 12 LEU HD21 H 1 0.947 0.000 . 1 . . . . . 12 LEU HD21 . 50845 4 2 . 1 . 1 12 12 LEU HD22 H 1 0.947 0.000 . 1 . . . . . 12 LEU HD22 . 50845 4 3 . 1 . 1 12 12 LEU HD23 H 1 0.947 0.000 . 1 . . . . . 12 LEU HD23 . 50845 4 4 . 1 . 1 12 12 LEU CD2 C 13 23.362 0.000 . 1 . . . . . 12 LEU CD2 . 50845 4 5 . 1 . 1 15 15 LEU HD21 H 1 0.971 0.000 . 1 . . . . . 15 LEU HD21 . 50845 4 6 . 1 . 1 15 15 LEU HD22 H 1 0.971 0.000 . 1 . . . . . 15 LEU HD22 . 50845 4 7 . 1 . 1 15 15 LEU HD23 H 1 0.971 0.000 . 1 . . . . . 15 LEU HD23 . 50845 4 8 . 1 . 1 15 15 LEU CD2 C 13 25.900 0.000 . 1 . . . . . 15 LEU CD2 . 50845 4 9 . 1 . 1 17 17 THR HG21 H 1 1.135 0.000 . 1 . . . . . 17 THR HG21 . 50845 4 10 . 1 . 1 17 17 THR HG22 H 1 1.135 0.000 . 1 . . . . . 17 THR HG22 . 50845 4 11 . 1 . 1 17 17 THR HG23 H 1 1.135 0.000 . 1 . . . . . 17 THR HG23 . 50845 4 12 . 1 . 1 17 17 THR CG2 C 13 21.423 0.000 . 1 . . . . . 17 THR CG2 . 50845 4 13 . 1 . 1 22 22 LEU HD21 H 1 1.044 0.000 . 1 . . . . . 22 LEU HD21 . 50845 4 14 . 1 . 1 22 22 LEU HD22 H 1 1.044 0.000 . 1 . . . . . 22 LEU HD22 . 50845 4 15 . 1 . 1 22 22 LEU HD23 H 1 1.044 0.000 . 1 . . . . . 22 LEU HD23 . 50845 4 16 . 1 . 1 22 22 LEU CD2 C 13 25.576 0.000 . 1 . . . . . 22 LEU CD2 . 50845 4 17 . 1 . 1 24 24 LEU HD21 H 1 0.952 0.000 . 1 . . . . . 24 LEU HD21 . 50845 4 18 . 1 . 1 24 24 LEU HD22 H 1 0.952 0.000 . 1 . . . . . 24 LEU HD22 . 50845 4 19 . 1 . 1 24 24 LEU HD23 H 1 0.952 0.000 . 1 . . . . . 24 LEU HD23 . 50845 4 20 . 1 . 1 24 24 LEU CD2 C 13 23.511 0.000 . 1 . . . . . 24 LEU CD2 . 50845 4 21 . 1 . 1 25 25 VAL HG21 H 1 1.113 0.000 . 1 . . . . . 25 VAL HG21 . 50845 4 22 . 1 . 1 25 25 VAL HG22 H 1 1.113 0.000 . 1 . . . . . 25 VAL HG22 . 50845 4 23 . 1 . 1 25 25 VAL HG23 H 1 1.113 0.000 . 1 . . . . . 25 VAL HG23 . 50845 4 24 . 1 . 1 25 25 VAL CG2 C 13 23.480 0.000 . 1 . . . . . 25 VAL CG2 . 50845 4 25 . 1 . 1 26 26 ILE HD11 H 1 0.865 0.000 . 1 . . . . . 26 ILE HD11 . 50845 4 26 . 1 . 1 26 26 ILE HD12 H 1 0.865 0.000 . 1 . . . . . 26 ILE HD12 . 50845 4 27 . 1 . 1 26 26 ILE HD13 H 1 0.865 0.000 . 1 . . . . . 26 ILE HD13 . 50845 4 28 . 1 . 1 26 26 ILE CD1 C 13 13.284 0.000 . 1 . . . . . 26 ILE CD1 . 50845 4 29 . 1 . 1 36 36 LEU HD21 H 1 1.005 0.000 . 1 . . . . . 36 LEU HD21 . 50845 4 30 . 1 . 1 36 36 LEU HD22 H 1 1.005 0.000 . 1 . . . . . 36 LEU HD22 . 50845 4 31 . 1 . 1 36 36 LEU HD23 H 1 1.005 0.000 . 1 . . . . . 36 LEU HD23 . 50845 4 32 . 1 . 1 36 36 LEU CD2 C 13 26.511 0.000 . 1 . . . . . 36 LEU CD2 . 50845 4 33 . 1 . 1 39 39 ALA HB1 H 1 1.515 0.000 . 1 . . . . . 39 ALA HB1 . 50845 4 34 . 1 . 1 39 39 ALA HB2 H 1 1.515 0.000 . 1 . . . . . 39 ALA HB2 . 50845 4 35 . 1 . 1 39 39 ALA HB3 H 1 1.515 0.000 . 1 . . . . . 39 ALA HB3 . 50845 4 36 . 1 . 1 39 39 ALA CB C 13 17.972 0.000 . 1 . . . . . 39 ALA CB . 50845 4 37 . 1 . 1 43 43 LEU HD21 H 1 0.904 0.000 . 1 . . . . . 43 LEU HD21 . 50845 4 38 . 1 . 1 43 43 LEU HD22 H 1 0.904 0.000 . 1 . . . . . 43 LEU HD22 . 50845 4 39 . 1 . 1 43 43 LEU HD23 H 1 0.904 0.000 . 1 . . . . . 43 LEU HD23 . 50845 4 40 . 1 . 1 43 43 LEU CD2 C 13 26.683 0.000 . 1 . . . . . 43 LEU CD2 . 50845 4 41 . 1 . 1 46 46 ILE HD11 H 1 0.743 0.000 . 1 . . . . . 46 ILE HD11 . 50845 4 42 . 1 . 1 46 46 ILE HD12 H 1 0.743 0.000 . 1 . . . . . 46 ILE HD12 . 50845 4 43 . 1 . 1 46 46 ILE HD13 H 1 0.743 0.000 . 1 . . . . . 46 ILE HD13 . 50845 4 44 . 1 . 1 46 46 ILE CD1 C 13 13.350 0.000 . 1 . . . . . 46 ILE CD1 . 50845 4 45 . 1 . 1 48 48 THR HG21 H 1 1.391 0.000 . 1 . . . . . 48 THR HG21 . 50845 4 46 . 1 . 1 48 48 THR HG22 H 1 1.391 0.000 . 1 . . . . . 48 THR HG22 . 50845 4 47 . 1 . 1 48 48 THR HG23 H 1 1.391 0.000 . 1 . . . . . 48 THR HG23 . 50845 4 48 . 1 . 1 48 48 THR CG2 C 13 21.640 0.000 . 1 . . . . . 48 THR CG2 . 50845 4 49 . 1 . 1 49 49 LEU HD21 H 1 1.039 0.000 . 1 . . . . . 49 LEU HD21 . 50845 4 50 . 1 . 1 49 49 LEU HD22 H 1 1.039 0.000 . 1 . . . . . 49 LEU HD22 . 50845 4 51 . 1 . 1 49 49 LEU HD23 H 1 1.039 0.000 . 1 . . . . . 49 LEU HD23 . 50845 4 52 . 1 . 1 49 49 LEU CD2 C 13 22.219 0.000 . 1 . . . . . 49 LEU CD2 . 50845 4 53 . 1 . 1 53 53 ALA HB1 H 1 1.557 0.000 . 1 . . . . . 53 ALA HB1 . 50845 4 54 . 1 . 1 53 53 ALA HB2 H 1 1.557 0.000 . 1 . . . . . 53 ALA HB2 . 50845 4 55 . 1 . 1 53 53 ALA HB3 H 1 1.557 0.000 . 1 . . . . . 53 ALA HB3 . 50845 4 56 . 1 . 1 53 53 ALA CB C 13 20.237 0.000 . 1 . . . . . 53 ALA CB . 50845 4 57 . 1 . 1 55 55 ILE HD11 H 1 0.736 0.000 . 1 . . . . . 55 ILE HD11 . 50845 4 58 . 1 . 1 55 55 ILE HD12 H 1 0.736 0.000 . 1 . . . . . 55 ILE HD12 . 50845 4 59 . 1 . 1 55 55 ILE HD13 H 1 0.736 0.000 . 1 . . . . . 55 ILE HD13 . 50845 4 60 . 1 . 1 55 55 ILE CD1 C 13 14.236 0.000 . 1 . . . . . 55 ILE CD1 . 50845 4 61 . 1 . 1 58 58 THR HG21 H 1 1.162 0.000 . 1 . . . . . 58 THR HG21 . 50845 4 62 . 1 . 1 58 58 THR HG22 H 1 1.162 0.000 . 1 . . . . . 58 THR HG22 . 50845 4 63 . 1 . 1 58 58 THR HG23 H 1 1.162 0.000 . 1 . . . . . 58 THR HG23 . 50845 4 64 . 1 . 1 58 58 THR CG2 C 13 21.281 0.000 . 1 . . . . . 58 THR CG2 . 50845 4 65 . 1 . 1 59 59 VAL HG21 H 1 0.959 0.000 . 1 . . . . . 59 VAL HG21 . 50845 4 66 . 1 . 1 59 59 VAL HG22 H 1 0.959 0.000 . 1 . . . . . 59 VAL HG22 . 50845 4 67 . 1 . 1 59 59 VAL HG23 H 1 0.959 0.000 . 1 . . . . . 59 VAL HG23 . 50845 4 68 . 1 . 1 59 59 VAL CG2 C 13 20.606 0.000 . 1 . . . . . 59 VAL CG2 . 50845 4 69 . 1 . 1 61 61 THR HG21 H 1 1.121 0.000 . 1 . . . . . 61 THR HG21 . 50845 4 70 . 1 . 1 61 61 THR HG22 H 1 1.121 0.000 . 1 . . . . . 61 THR HG22 . 50845 4 71 . 1 . 1 61 61 THR HG23 H 1 1.121 0.000 . 1 . . . . . 61 THR HG23 . 50845 4 72 . 1 . 1 61 61 THR CG2 C 13 22.483 0.000 . 1 . . . . . 61 THR CG2 . 50845 4 73 . 1 . 1 62 62 LEU HD21 H 1 0.818 0.000 . 1 . . . . . 62 LEU HD21 . 50845 4 74 . 1 . 1 62 62 LEU HD22 H 1 0.818 0.000 . 1 . . . . . 62 LEU HD22 . 50845 4 75 . 1 . 1 62 62 LEU HD23 H 1 0.818 0.000 . 1 . . . . . 62 LEU HD23 . 50845 4 76 . 1 . 1 62 62 LEU CD2 C 13 24.732 0.000 . 1 . . . . . 62 LEU CD2 . 50845 4 77 . 1 . 1 63 63 ILE HD11 H 1 0.305 0.000 . 1 . . . . . 63 ILE HD11 . 50845 4 78 . 1 . 1 63 63 ILE HD12 H 1 0.305 0.000 . 1 . . . . . 63 ILE HD12 . 50845 4 79 . 1 . 1 63 63 ILE HD13 H 1 0.305 0.000 . 1 . . . . . 63 ILE HD13 . 50845 4 80 . 1 . 1 63 63 ILE CD1 C 13 13.405 0.000 . 1 . . . . . 63 ILE CD1 . 50845 4 81 . 1 . 1 64 64 VAL HG21 H 1 1.031 0.000 . 1 . . . . . 64 VAL HG21 . 50845 4 82 . 1 . 1 64 64 VAL HG22 H 1 1.031 0.000 . 1 . . . . . 64 VAL HG22 . 50845 4 83 . 1 . 1 64 64 VAL HG23 H 1 1.031 0.000 . 1 . . . . . 64 VAL HG23 . 50845 4 84 . 1 . 1 64 64 VAL CG2 C 13 21.489 0.000 . 1 . . . . . 64 VAL CG2 . 50845 4 85 . 1 . 1 66 66 THR HG21 H 1 1.029 0.000 . 1 . . . . . 66 THR HG21 . 50845 4 86 . 1 . 1 66 66 THR HG22 H 1 1.029 0.000 . 1 . . . . . 66 THR HG22 . 50845 4 87 . 1 . 1 66 66 THR HG23 H 1 1.029 0.000 . 1 . . . . . 66 THR HG23 . 50845 4 88 . 1 . 1 66 66 THR CG2 C 13 19.042 0.000 . 1 . . . . . 66 THR CG2 . 50845 4 89 . 1 . 1 67 67 THR HG21 H 1 1.350 0.000 . 1 . . . . . 67 THR HG21 . 50845 4 90 . 1 . 1 67 67 THR HG22 H 1 1.350 0.000 . 1 . . . . . 67 THR HG22 . 50845 4 91 . 1 . 1 67 67 THR HG23 H 1 1.350 0.000 . 1 . . . . . 67 THR HG23 . 50845 4 92 . 1 . 1 67 67 THR CG2 C 13 22.233 0.000 . 1 . . . . . 67 THR CG2 . 50845 4 93 . 1 . 1 71 71 ALA HB1 H 1 1.426 0.000 . 1 . . . . . 71 ALA HB1 . 50845 4 94 . 1 . 1 71 71 ALA HB2 H 1 1.426 0.000 . 1 . . . . . 71 ALA HB2 . 50845 4 95 . 1 . 1 71 71 ALA HB3 H 1 1.426 0.000 . 1 . . . . . 71 ALA HB3 . 50845 4 96 . 1 . 1 71 71 ALA CB C 13 18.156 0.000 . 1 . . . . . 71 ALA CB . 50845 4 97 . 1 . 1 72 72 VAL HG21 H 1 1.070 0.000 . 1 . . . . . 72 VAL HG21 . 50845 4 98 . 1 . 1 72 72 VAL HG22 H 1 1.070 0.000 . 1 . . . . . 72 VAL HG22 . 50845 4 99 . 1 . 1 72 72 VAL HG23 H 1 1.070 0.000 . 1 . . . . . 72 VAL HG23 . 50845 4 100 . 1 . 1 72 72 VAL CG2 C 13 23.543 0.000 . 1 . . . . . 72 VAL CG2 . 50845 4 101 . 1 . 1 79 79 ILE HD11 H 1 0.861 0.000 . 1 . . . . . 79 ILE HD11 . 50845 4 102 . 1 . 1 79 79 ILE HD12 H 1 0.861 0.000 . 1 . . . . . 79 ILE HD12 . 50845 4 103 . 1 . 1 79 79 ILE HD13 H 1 0.861 0.000 . 1 . . . . . 79 ILE HD13 . 50845 4 104 . 1 . 1 79 79 ILE CD1 C 13 15.118 0.000 . 1 . . . . . 79 ILE CD1 . 50845 4 105 . 1 . 1 88 88 ALA HB1 H 1 1.677 0.000 . 1 . . . . . 88 ALA HB1 . 50845 4 106 . 1 . 1 88 88 ALA HB2 H 1 1.677 0.000 . 1 . . . . . 88 ALA HB2 . 50845 4 107 . 1 . 1 88 88 ALA HB3 H 1 1.677 0.000 . 1 . . . . . 88 ALA HB3 . 50845 4 108 . 1 . 1 88 88 ALA CB C 13 17.896 0.000 . 1 . . . . . 88 ALA CB . 50845 4 109 . 1 . 1 103 103 LEU HD21 H 1 1.081 0.000 . 1 . . . . . 103 LEU HD21 . 50845 4 110 . 1 . 1 103 103 LEU HD22 H 1 1.081 0.000 . 1 . . . . . 103 LEU HD22 . 50845 4 111 . 1 . 1 103 103 LEU HD23 H 1 1.081 0.000 . 1 . . . . . 103 LEU HD23 . 50845 4 112 . 1 . 1 103 103 LEU CD2 C 13 24.235 0.000 . 1 . . . . . 103 LEU CD2 . 50845 4 113 . 1 . 1 104 104 THR HG21 H 1 1.354 0.000 . 1 . . . . . 104 THR HG21 . 50845 4 114 . 1 . 1 104 104 THR HG22 H 1 1.354 0.000 . 1 . . . . . 104 THR HG22 . 50845 4 115 . 1 . 1 104 104 THR HG23 H 1 1.354 0.000 . 1 . . . . . 104 THR HG23 . 50845 4 116 . 1 . 1 104 104 THR CG2 C 13 21.898 0.000 . 1 . . . . . 104 THR CG2 . 50845 4 117 . 1 . 1 107 107 ILE HD11 H 1 0.839 0.000 . 1 . . . . . 107 ILE HD11 . 50845 4 118 . 1 . 1 107 107 ILE HD12 H 1 0.839 0.000 . 1 . . . . . 107 ILE HD12 . 50845 4 119 . 1 . 1 107 107 ILE HD13 H 1 0.839 0.000 . 1 . . . . . 107 ILE HD13 . 50845 4 120 . 1 . 1 107 107 ILE CD1 C 13 14.450 0.000 . 1 . . . . . 107 ILE CD1 . 50845 4 stop_ save_ save_assigned_chemical_shifts_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 50845 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name 'alpha a' _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 19 '3D HCCH-COSY' . . . 50845 5 20 '3D HC(C)CH-COSY' . . . 50845 5 21 '3D HC(CC)CH-COSY' . . . 50845 5 22 '3D HCCH-COSY' . . . 50845 5 23 '3D HC(C)CH-COSY' . . . 50845 5 24 '3D HC(CC)CH-COSY' . . . 50845 5 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50845 5 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 . 2 . 2 19 19 GLN H H 1 8.069 0.005 . 1 . . . . . 19 GLN H . 50845 5 2 . 2 . 2 19 19 GLN C C 13 178.703 0.021 . 1 . . . . . 19 GLN C . 50845 5 3 . 2 . 2 19 19 GLN CA C 13 58.733 0.037 . 1 . . . . . 19 GLN CA . 50845 5 4 . 2 . 2 19 19 GLN CB C 13 27.858 0.000 . 1 . . . . . 19 GLN CB . 50845 5 5 . 2 . 2 19 19 GLN N N 15 117.747 0.043 . 1 . . . . . 19 GLN N . 50845 5 6 . 2 . 2 20 20 ALA H H 1 7.630 0.009 . 1 . . . . . 20 ALA H . 50845 5 7 . 2 . 2 20 20 ALA C C 13 180.408 0.000 . 1 . . . . . 20 ALA C . 50845 5 8 . 2 . 2 20 20 ALA CA C 13 54.783 0.047 . 1 . . . . . 20 ALA CA . 50845 5 9 . 2 . 2 20 20 ALA CB C 13 17.150 0.000 . 1 . . . . . 20 ALA CB . 50845 5 10 . 2 . 2 20 20 ALA N N 15 121.964 0.076 . 1 . . . . . 20 ALA N . 50845 5 11 . 2 . 2 21 21 GLN H H 1 7.826 0.000 . 1 . . . . . 21 GLN H . 50845 5 12 . 2 . 2 21 21 GLN C C 13 178.386 0.026 . 1 . . . . . 21 GLN C . 50845 5 13 . 2 . 2 21 21 GLN CA C 13 58.581 0.049 . 1 . . . . . 21 GLN CA . 50845 5 14 . 2 . 2 21 21 GLN CB C 13 28.056 0.000 . 1 . . . . . 21 GLN CB . 50845 5 15 . 2 . 2 21 21 GLN N N 15 117.375 0.000 . 1 . . . . . 21 GLN N . 50845 5 16 . 2 . 2 22 22 ALA H H 1 8.348 0.005 . 1 . . . . . 22 ALA H . 50845 5 17 . 2 . 2 22 22 ALA C C 13 179.515 0.006 . 1 . . . . . 22 ALA C . 50845 5 18 . 2 . 2 22 22 ALA CA C 13 54.978 0.000 . 1 . . . . . 22 ALA CA . 50845 5 19 . 2 . 2 22 22 ALA CB C 13 16.587 0.000 . 1 . . . . . 22 ALA CB . 50845 5 20 . 2 . 2 22 22 ALA N N 15 122.379 0.050 . 1 . . . . . 22 ALA N . 50845 5 21 . 2 . 2 23 23 GLN H H 1 7.823 0.009 . 1 . . . . . 23 GLN H . 50845 5 22 . 2 . 2 23 23 GLN C C 13 178.927 0.000 . 1 . . . . . 23 GLN C . 50845 5 23 . 2 . 2 23 23 GLN CA C 13 58.644 0.030 . 1 . . . . . 23 GLN CA . 50845 5 24 . 2 . 2 23 23 GLN CB C 13 28.037 0.336 . 1 . . . . . 23 GLN CB . 50845 5 25 . 2 . 2 23 23 GLN N N 15 117.282 0.073 . 1 . . . . . 23 GLN N . 50845 5 26 . 2 . 2 24 24 ILE H H 1 7.470 0.006 . 1 . . . . . 24 ILE H . 50845 5 27 . 2 . 2 24 24 ILE C C 13 178.847 0.067 . 1 . . . . . 24 ILE C . 50845 5 28 . 2 . 2 24 24 ILE CA C 13 63.796 0.000 . 1 . . . . . 24 ILE CA . 50845 5 29 . 2 . 2 24 24 ILE CB C 13 37.015 0.000 . 1 . . . . . 24 ILE CB . 50845 5 30 . 2 . 2 24 24 ILE N N 15 120.064 0.046 . 1 . . . . . 24 ILE N . 50845 5 31 . 2 . 2 25 25 LEU H H 1 7.959 0.008 . 1 . . . . . 25 LEU H . 50845 5 32 . 2 . 2 25 25 LEU C C 13 178.926 0.016 . 1 . . . . . 25 LEU C . 50845 5 33 . 2 . 2 25 25 LEU CA C 13 58.101 0.024 . 1 . . . . . 25 LEU CA . 50845 5 34 . 2 . 2 25 25 LEU CB C 13 41.258 0.000 . 1 . . . . . 25 LEU CB . 50845 5 35 . 2 . 2 25 25 LEU N N 15 121.061 0.049 . 1 . . . . . 25 LEU N . 50845 5 36 . 2 . 2 26 26 ALA H H 1 8.283 0.007 . 1 . . . . . 26 ALA H . 50845 5 37 . 2 . 2 26 26 ALA C C 13 180.918 0.030 . 1 . . . . . 26 ALA C . 50845 5 38 . 2 . 2 26 26 ALA CA C 13 55.132 0.030 . 1 . . . . . 26 ALA CA . 50845 5 39 . 2 . 2 26 26 ALA CB C 13 17.214 0.000 . 1 . . . . . 26 ALA CB . 50845 5 40 . 2 . 2 26 26 ALA N N 15 121.044 0.028 . 1 . . . . . 26 ALA N . 50845 5 41 . 2 . 2 27 27 GLN H H 1 7.868 0.004 . 1 . . . . . 27 GLN H . 50845 5 42 . 2 . 2 27 27 GLN C C 13 178.875 0.022 . 1 . . . . . 27 GLN C . 50845 5 43 . 2 . 2 27 27 GLN CA C 13 58.534 0.077 . 1 . . . . . 27 GLN CA . 50845 5 44 . 2 . 2 27 27 GLN CB C 13 27.658 0.000 . 1 . . . . . 27 GLN CB . 50845 5 45 . 2 . 2 27 27 GLN N N 15 119.169 0.027 . 1 . . . . . 27 GLN N . 50845 5 46 . 2 . 2 28 28 ASN H H 1 8.297 0.005 . 1 . . . . . 28 ASN H . 50845 5 47 . 2 . 2 28 28 ASN C C 13 177.740 0.066 . 1 . . . . . 28 ASN C . 50845 5 48 . 2 . 2 28 28 ASN CA C 13 55.932 0.006 . 1 . . . . . 28 ASN CA . 50845 5 49 . 2 . 2 28 28 ASN CB C 13 37.960 0.000 . 1 . . . . . 28 ASN CB . 50845 5 50 . 2 . 2 28 28 ASN N N 15 119.939 0.035 . 1 . . . . . 28 ASN N . 50845 5 51 . 2 . 2 29 29 LEU H H 1 8.329 0.010 . 1 . . . . . 29 LEU H . 50845 5 52 . 2 . 2 29 29 LEU C C 13 178.664 0.013 . 1 . . . . . 29 LEU C . 50845 5 53 . 2 . 2 29 29 LEU CA C 13 57.796 0.000 . 1 . . . . . 29 LEU CA . 50845 5 54 . 2 . 2 29 29 LEU CB C 13 40.976 0.000 . 1 . . . . . 29 LEU CB . 50845 5 55 . 2 . 2 29 29 LEU N N 15 120.659 0.024 . 1 . . . . . 29 LEU N . 50845 5 56 . 2 . 2 30 30 GLU H H 1 7.524 0.004 . 1 . . . . . 30 GLU H . 50845 5 57 . 2 . 2 30 30 GLU C C 13 179.117 0.000 . 1 . . . . . 30 GLU C . 50845 5 58 . 2 . 2 30 30 GLU CA C 13 58.987 0.010 . 1 . . . . . 30 GLU CA . 50845 5 59 . 2 . 2 30 30 GLU CB C 13 28.857 0.000 . 1 . . . . . 30 GLU CB . 50845 5 60 . 2 . 2 30 30 GLU N N 15 119.766 0.062 . 1 . . . . . 30 GLU N . 50845 5 61 . 2 . 2 35 35 ALA H H 1 7.972 0.015 . 1 . . . . . 35 ALA H . 50845 5 62 . 2 . 2 35 35 ALA C C 13 179.973 0.001 . 1 . . . . . 35 ALA C . 50845 5 63 . 2 . 2 35 35 ALA CA C 13 54.593 0.040 . 1 . . . . . 35 ALA CA . 50845 5 64 . 2 . 2 35 35 ALA CB C 13 16.696 0.000 . 1 . . . . . 35 ALA CB . 50845 5 65 . 2 . 2 35 35 ALA N N 15 123.533 0.071 . 1 . . . . . 35 ALA N . 50845 5 66 . 2 . 2 36 36 LYS H H 1 7.978 0.005 . 1 . . . . . 36 LYS H . 50845 5 67 . 2 . 2 36 36 LYS C C 13 177.720 0.035 . 1 . . . . . 36 LYS C . 50845 5 68 . 2 . 2 36 36 LYS CA C 13 59.690 0.036 . 1 . . . . . 36 LYS CA . 50845 5 69 . 2 . 2 36 36 LYS CB C 13 31.530 0.000 . 1 . . . . . 36 LYS CB . 50845 5 70 . 2 . 2 36 36 LYS N N 15 118.267 0.071 . 1 . . . . . 36 LYS N . 50845 5 71 . 2 . 2 37 37 ALA H H 1 7.550 0.008 . 1 . . . . . 37 ALA H . 50845 5 72 . 2 . 2 37 37 ALA C C 13 180.723 0.019 . 1 . . . . . 37 ALA C . 50845 5 73 . 2 . 2 37 37 ALA CA C 13 54.600 0.073 . 1 . . . . . 37 ALA CA . 50845 5 74 . 2 . 2 37 37 ALA CB C 13 17.295 0.000 . 1 . . . . . 37 ALA CB . 50845 5 75 . 2 . 2 37 37 ALA N N 15 120.608 0.078 . 1 . . . . . 37 ALA N . 50845 5 76 . 2 . 2 38 38 GLU H H 1 7.854 0.006 . 1 . . . . . 38 GLU H . 50845 5 77 . 2 . 2 38 38 GLU C C 13 179.162 0.001 . 1 . . . . . 38 GLU C . 50845 5 78 . 2 . 2 38 38 GLU CA C 13 59.491 0.000 . 1 . . . . . 38 GLU CA . 50845 5 79 . 2 . 2 38 38 GLU CB C 13 28.873 0.000 . 1 . . . . . 38 GLU CB . 50845 5 80 . 2 . 2 38 38 GLU N N 15 119.663 0.043 . 1 . . . . . 38 GLU N . 50845 5 81 . 2 . 2 39 39 VAL H H 1 8.009 0.006 . 1 . . . . . 39 VAL H . 50845 5 82 . 2 . 2 39 39 VAL C C 13 178.117 0.000 . 1 . . . . . 39 VAL C . 50845 5 83 . 2 . 2 39 39 VAL CA C 13 66.745 0.045 . 1 . . . . . 39 VAL CA . 50845 5 84 . 2 . 2 39 39 VAL CB C 13 30.670 0.000 . 1 . . . . . 39 VAL CB . 50845 5 85 . 2 . 2 39 39 VAL N N 15 119.307 0.078 . 1 . . . . . 39 VAL N . 50845 5 86 . 2 . 2 40 40 GLN H H 1 8.463 0.010 . 1 . . . . . 40 GLN H . 50845 5 87 . 2 . 2 40 40 GLN C C 13 178.544 0.016 . 1 . . . . . 40 GLN C . 50845 5 88 . 2 . 2 40 40 GLN CA C 13 59.354 0.009 . 1 . . . . . 40 GLN CA . 50845 5 89 . 2 . 2 40 40 GLN CB C 13 27.640 0.000 . 1 . . . . . 40 GLN CB . 50845 5 90 . 2 . 2 40 40 GLN N N 15 120.537 0.079 . 1 . . . . . 40 GLN N . 50845 5 91 . 2 . 2 41 41 THR H H 1 7.909 0.008 . 1 . . . . . 41 THR H . 50845 5 92 . 2 . 2 41 41 THR C C 13 177.579 0.023 . 1 . . . . . 41 THR C . 50845 5 93 . 2 . 2 41 41 THR CA C 13 66.405 0.000 . 1 . . . . . 41 THR CA . 50845 5 94 . 2 . 2 41 41 THR CB C 13 68.249 0.000 . 1 . . . . . 41 THR CB . 50845 5 95 . 2 . 2 41 41 THR N N 15 116.773 0.062 . 1 . . . . . 41 THR N . 50845 5 96 . 2 . 2 42 42 VAL H H 1 8.128 0.010 . 1 . . . . . 42 VAL H . 50845 5 97 . 2 . 2 42 42 VAL C C 13 177.641 0.000 . 1 . . . . . 42 VAL C . 50845 5 98 . 2 . 2 42 42 VAL CA C 13 67.101 0.027 . 1 . . . . . 42 VAL CA . 50845 5 99 . 2 . 2 42 42 VAL CB C 13 30.465 0.000 . 1 . . . . . 42 VAL CB . 50845 5 100 . 2 . 2 42 42 VAL N N 15 126.074 0.026 . 1 . . . . . 42 VAL N . 50845 5 101 . 2 . 2 43 43 ARG H H 1 8.385 0.012 . 1 . . . . . 43 ARG H . 50845 5 102 . 2 . 2 43 43 ARG C C 13 177.946 0.007 . 1 . . . . . 43 ARG C . 50845 5 103 . 2 . 2 43 43 ARG CA C 13 60.499 0.032 . 1 . . . . . 43 ARG CA . 50845 5 104 . 2 . 2 43 43 ARG CB C 13 28.604 0.000 . 1 . . . . . 43 ARG CB . 50845 5 105 . 2 . 2 43 43 ARG N N 15 121.481 0.057 . 1 . . . . . 43 ARG N . 50845 5 106 . 2 . 2 44 44 GLU H H 1 8.163 0.007 . 1 . . . . . 44 GLU H . 50845 5 107 . 2 . 2 44 44 GLU C C 13 179.600 0.048 . 1 . . . . . 44 GLU C . 50845 5 108 . 2 . 2 44 44 GLU CA C 13 59.111 0.007 . 1 . . . . . 44 GLU CA . 50845 5 109 . 2 . 2 44 44 GLU CB C 13 28.744 0.000 . 1 . . . . . 44 GLU CB . 50845 5 110 . 2 . 2 44 44 GLU N N 15 118.945 0.054 . 1 . . . . . 44 GLU N . 50845 5 111 . 2 . 2 45 45 THR H H 1 8.189 0.008 . 1 . . . . . 45 THR H . 50845 5 112 . 2 . 2 45 45 THR C C 13 179.783 0.000 . 1 . . . . . 45 THR C . 50845 5 113 . 2 . 2 45 45 THR CA C 13 67.540 0.000 . 1 . . . . . 45 THR CA . 50845 5 114 . 2 . 2 45 45 THR CB C 13 28.964 0.000 . 1 . . . . . 45 THR CB . 50845 5 115 . 2 . 2 45 45 THR N N 15 119.031 0.037 . 1 . . . . . 45 THR N . 50845 5 116 . 2 . 2 46 46 LEU H H 1 8.083 0.006 . 1 . . . . . 46 LEU H . 50845 5 117 . 2 . 2 46 46 LEU C C 13 178.456 0.031 . 1 . . . . . 46 LEU C . 50845 5 118 . 2 . 2 46 46 LEU CA C 13 57.744 0.012 . 1 . . . . . 46 LEU CA . 50845 5 119 . 2 . 2 46 46 LEU CB C 13 40.215 0.000 . 1 . . . . . 46 LEU CB . 50845 5 120 . 2 . 2 46 46 LEU N N 15 119.795 0.037 . 1 . . . . . 46 LEU N . 50845 5 121 . 2 . 2 47 47 GLU H H 1 8.300 0.006 . 1 . . . . . 47 GLU H . 50845 5 122 . 2 . 2 47 47 GLU C C 13 179.427 0.014 . 1 . . . . . 47 GLU C . 50845 5 123 . 2 . 2 47 47 GLU CA C 13 59.531 0.042 . 1 . . . . . 47 GLU CA . 50845 5 124 . 2 . 2 47 47 GLU CB C 13 28.845 0.000 . 1 . . . . . 47 GLU CB . 50845 5 125 . 2 . 2 47 47 GLU N N 15 118.326 0.073 . 1 . . . . . 47 GLU N . 50845 5 126 . 2 . 2 48 48 ASN H H 1 7.824 0.004 . 1 . . . . . 48 ASN H . 50845 5 127 . 2 . 2 48 48 ASN C C 13 178.240 0.010 . 1 . . . . . 48 ASN C . 50845 5 128 . 2 . 2 48 48 ASN CA C 13 56.281 0.029 . 1 . . . . . 48 ASN CA . 50845 5 129 . 2 . 2 48 48 ASN CB C 13 39.682 0.286 . 1 . . . . . 48 ASN CB . 50845 5 130 . 2 . 2 48 48 ASN N N 15 116.089 0.031 . 1 . . . . . 48 ASN N . 50845 5 131 . 2 . 2 49 49 LEU H H 1 8.256 0.007 . 1 . . . . . 49 LEU H . 50845 5 132 . 2 . 2 49 49 LEU C C 13 178.740 0.011 . 1 . . . . . 49 LEU C . 50845 5 133 . 2 . 2 49 49 LEU CA C 13 57.537 0.081 . 1 . . . . . 49 LEU CA . 50845 5 134 . 2 . 2 49 49 LEU CB C 13 41.290 0.000 . 1 . . . . . 49 LEU CB . 50845 5 135 . 2 . 2 49 49 LEU N N 15 123.431 0.050 . 1 . . . . . 49 LEU N . 50845 5 136 . 2 . 2 50 50 LYS H H 1 7.440 0.009 . 1 . . . . . 50 LYS H . 50845 5 137 . 2 . 2 50 50 LYS C C 13 177.373 0.020 . 1 . . . . . 50 LYS C . 50845 5 138 . 2 . 2 50 50 LYS CA C 13 58.304 0.052 . 1 . . . . . 50 LYS CA . 50845 5 139 . 2 . 2 50 50 LYS CB C 13 31.386 0.000 . 1 . . . . . 50 LYS CB . 50845 5 140 . 2 . 2 50 50 LYS N N 15 116.095 0.064 . 1 . . . . . 50 LYS N . 50845 5 141 . 2 . 2 51 51 LYS H H 1 7.098 0.004 . 1 . . . . . 51 LYS H . 50845 5 142 . 2 . 2 51 51 LYS C C 13 176.877 0.010 . 1 . . . . . 51 LYS C . 50845 5 143 . 2 . 2 51 51 LYS CA C 13 56.005 0.006 . 1 . . . . . 51 LYS CA . 50845 5 144 . 2 . 2 51 51 LYS CB C 13 32.122 0.000 . 1 . . . . . 51 LYS CB . 50845 5 145 . 2 . 2 51 51 LYS N N 15 115.171 0.044 . 1 . . . . . 51 LYS N . 50845 5 146 . 2 . 2 52 52 ILE H H 1 7.263 0.004 . 1 . . . . . 52 ILE H . 50845 5 147 . 2 . 2 52 52 ILE C C 13 176.442 0.000 . 1 . . . . . 52 ILE C . 50845 5 148 . 2 . 2 52 52 ILE CA C 13 61.442 0.000 . 1 . . . . . 52 ILE CA . 50845 5 149 . 2 . 2 52 52 ILE CB C 13 37.048 0.000 . 1 . . . . . 52 ILE CB . 50845 5 150 . 2 . 2 52 52 ILE N N 15 122.076 0.051 . 1 . . . . . 52 ILE N . 50845 5 151 . 2 . 2 58 58 GLU H H 1 8.464 0.005 . 1 . . . . . 58 GLU H . 50845 5 152 . 2 . 2 58 58 GLU C C 13 175.830 0.056 . 1 . . . . . 58 GLU C . 50845 5 153 . 2 . 2 58 58 GLU CA C 13 56.500 0.059 . 1 . . . . . 58 GLU CA . 50845 5 154 . 2 . 2 58 58 GLU CB C 13 30.652 0.020 . 1 . . . . . 58 GLU CB . 50845 5 155 . 2 . 2 58 58 GLU N N 15 123.676 0.033 . 1 . . . . . 58 GLU N . 50845 5 156 . 2 . 2 59 59 ILE H H 1 8.437 0.005 . 1 . . . . . 59 ILE H . 50845 5 157 . 2 . 2 59 59 ILE C C 13 176.888 0.011 . 1 . . . . . 59 ILE C . 50845 5 158 . 2 . 2 59 59 ILE CA C 13 58.636 0.002 . 1 . . . . . 59 ILE CA . 50845 5 159 . 2 . 2 59 59 ILE CB C 13 42.232 0.000 . 1 . . . . . 59 ILE CB . 50845 5 160 . 2 . 2 59 59 ILE N N 15 114.691 0.059 . 1 . . . . . 59 ILE N . 50845 5 161 . 2 . 2 60 60 LEU H H 1 7.677 0.002 . 1 . . . . . 60 LEU H . 50845 5 162 . 2 . 2 60 60 LEU C C 13 175.621 0.001 . 1 . . . . . 60 LEU C . 50845 5 163 . 2 . 2 60 60 LEU CA C 13 52.818 0.044 . 1 . . . . . 60 LEU CA . 50845 5 164 . 2 . 2 60 60 LEU CB C 13 41.568 0.000 . 1 . . . . . 60 LEU CB . 50845 5 165 . 2 . 2 60 60 LEU N N 15 119.687 0.052 . 1 . . . . . 60 LEU N . 50845 5 166 . 2 . 2 61 61 VAL H H 1 9.577 0.004 . 1 . . . . . 61 VAL H . 50845 5 167 . 2 . 2 61 61 VAL C C 13 174.518 0.000 . 1 . . . . . 61 VAL C . 50845 5 168 . 2 . 2 61 61 VAL CA C 13 59.160 0.000 . 1 . . . . . 61 VAL CA . 50845 5 169 . 2 . 2 61 61 VAL CB C 13 32.759 0.000 . 1 . . . . . 61 VAL CB . 50845 5 170 . 2 . 2 61 61 VAL N N 15 124.357 0.059 . 1 . . . . . 61 VAL N . 50845 5 171 . 2 . 2 63 63 ILE H H 1 7.656 0.004 . 1 . . . . . 63 ILE H . 50845 5 172 . 2 . 2 63 63 ILE C C 13 174.816 0.006 . 1 . . . . . 63 ILE C . 50845 5 173 . 2 . 2 63 63 ILE CA C 13 59.995 0.027 . 1 . . . . . 63 ILE CA . 50845 5 174 . 2 . 2 63 63 ILE CB C 13 38.543 0.000 . 1 . . . . . 63 ILE CB . 50845 5 175 . 2 . 2 63 63 ILE N N 15 115.173 0.061 . 1 . . . . . 63 ILE N . 50845 5 176 . 2 . 2 64 64 GLY H H 1 7.445 0.005 . 1 . . . . . 64 GLY H . 50845 5 177 . 2 . 2 64 64 GLY C C 13 173.442 0.003 . 1 . . . . . 64 GLY C . 50845 5 178 . 2 . 2 64 64 GLY CA C 13 43.585 0.022 . 1 . . . . . 64 GLY CA . 50845 5 179 . 2 . 2 64 64 GLY N N 15 109.610 0.082 . 1 . . . . . 64 GLY N . 50845 5 180 . 2 . 2 65 65 ALA H H 1 8.859 0.005 . 1 . . . . . 65 ALA H . 50845 5 181 . 2 . 2 65 65 ALA C C 13 183.020 0.000 . 1 . . . . . 65 ALA C . 50845 5 182 . 2 . 2 65 65 ALA CA C 13 52.109 0.000 . 1 . . . . . 65 ALA CA . 50845 5 183 . 2 . 2 65 65 ALA N N 15 121.268 0.050 . 1 . . . . . 65 ALA N . 50845 5 184 . 2 . 2 67 67 SER H H 1 7.225 0.007 . 1 . . . . . 67 SER H . 50845 5 185 . 2 . 2 67 67 SER C C 13 174.123 0.000 . 1 . . . . . 67 SER C . 50845 5 186 . 2 . 2 67 67 SER CA C 13 57.622 0.021 . 1 . . . . . 67 SER CA . 50845 5 187 . 2 . 2 67 67 SER CB C 13 64.111 0.000 . 1 . . . . . 67 SER CB . 50845 5 188 . 2 . 2 67 67 SER N N 15 113.803 0.053 . 1 . . . . . 67 SER N . 50845 5 189 . 2 . 2 68 68 PHE H H 1 9.290 0.004 . 1 . . . . . 68 PHE H . 50845 5 190 . 2 . 2 68 68 PHE C C 13 174.640 0.028 . 1 . . . . . 68 PHE C . 50845 5 191 . 2 . 2 68 68 PHE CA C 13 56.321 0.058 . 1 . . . . . 68 PHE CA . 50845 5 192 . 2 . 2 68 68 PHE CB C 13 45.393 0.000 . 1 . . . . . 68 PHE CB . 50845 5 193 . 2 . 2 68 68 PHE N N 15 119.776 0.030 . 1 . . . . . 68 PHE N . 50845 5 194 . 2 . 2 69 69 LEU H H 1 8.422 0.006 . 1 . . . . . 69 LEU H . 50845 5 195 . 2 . 2 69 69 LEU C C 13 176.302 0.019 . 1 . . . . . 69 LEU C . 50845 5 196 . 2 . 2 69 69 LEU CA C 13 52.221 0.015 . 1 . . . . . 69 LEU CA . 50845 5 197 . 2 . 2 69 69 LEU CB C 13 44.923 0.000 . 1 . . . . . 69 LEU CB . 50845 5 198 . 2 . 2 69 69 LEU N N 15 118.163 0.050 . 1 . . . . . 69 LEU N . 50845 5 199 . 2 . 2 70 70 LYS H H 1 9.391 0.008 . 1 . . . . . 70 LYS H . 50845 5 200 . 2 . 2 70 70 LYS C C 13 176.459 0.000 . 1 . . . . . 70 LYS C . 50845 5 201 . 2 . 2 70 70 LYS CA C 13 57.076 0.032 . 1 . . . . . 70 LYS CA . 50845 5 202 . 2 . 2 70 70 LYS CB C 13 32.133 0.000 . 1 . . . . . 70 LYS CB . 50845 5 203 . 2 . 2 70 70 LYS N N 15 122.009 0.070 . 1 . . . . . 70 LYS N . 50845 5 204 . 2 . 2 71 71 GLY H H 1 8.404 0.006 . 1 . . . . . 71 GLY H . 50845 5 205 . 2 . 2 71 71 GLY C C 13 172.476 0.026 . 1 . . . . . 71 GLY C . 50845 5 206 . 2 . 2 71 71 GLY CA C 13 44.709 0.016 . 1 . . . . . 71 GLY CA . 50845 5 207 . 2 . 2 71 71 GLY N N 15 109.535 0.071 . 1 . . . . . 71 GLY N . 50845 5 208 . 2 . 2 72 72 VAL H H 1 8.467 0.007 . 1 . . . . . 72 VAL H . 50845 5 209 . 2 . 2 72 72 VAL C C 13 175.554 0.027 . 1 . . . . . 72 VAL C . 50845 5 210 . 2 . 2 72 72 VAL CA C 13 59.885 0.060 . 1 . . . . . 72 VAL CA . 50845 5 211 . 2 . 2 72 72 VAL CB C 13 36.202 0.000 . 1 . . . . . 72 VAL CB . 50845 5 212 . 2 . 2 72 72 VAL N N 15 116.308 0.033 . 1 . . . . . 72 VAL N . 50845 5 213 . 2 . 2 73 73 ILE H H 1 8.206 0.006 . 1 . . . . . 73 ILE H . 50845 5 214 . 2 . 2 73 73 ILE C C 13 175.432 0.022 . 1 . . . . . 73 ILE C . 50845 5 215 . 2 . 2 73 73 ILE CA C 13 59.942 0.048 . 1 . . . . . 73 ILE CA . 50845 5 216 . 2 . 2 73 73 ILE CB C 13 37.678 0.000 . 1 . . . . . 73 ILE CB . 50845 5 217 . 2 . 2 73 73 ILE N N 15 124.218 0.060 . 1 . . . . . 73 ILE N . 50845 5 218 . 2 . 2 74 74 VAL H H 1 7.933 0.004 . 1 . . . . . 74 VAL H . 50845 5 219 . 2 . 2 74 74 VAL C C 13 175.317 0.004 . 1 . . . . . 74 VAL C . 50845 5 220 . 2 . 2 74 74 VAL CA C 13 61.934 0.012 . 1 . . . . . 74 VAL CA . 50845 5 221 . 2 . 2 74 74 VAL CB C 13 31.696 0.301 . 1 . . . . . 74 VAL CB . 50845 5 222 . 2 . 2 74 74 VAL N N 15 119.549 0.015 . 1 . . . . . 74 VAL N . 50845 5 223 . 2 . 2 75 75 ASP H H 1 6.901 0.010 . 1 . . . . . 75 ASP H . 50845 5 224 . 2 . 2 75 75 ASP C C 13 175.139 0.000 . 1 . . . . . 75 ASP C . 50845 5 225 . 2 . 2 75 75 ASP CA C 13 53.382 0.000 . 1 . . . . . 75 ASP CA . 50845 5 226 . 2 . 2 75 75 ASP CB C 13 41.641 0.000 . 1 . . . . . 75 ASP CB . 50845 5 227 . 2 . 2 75 75 ASP N N 15 119.473 0.073 . 1 . . . . . 75 ASP N . 50845 5 228 . 2 . 2 77 77 ASN H H 1 8.444 0.007 . 1 . . . . . 77 ASN H . 50845 5 229 . 2 . 2 77 77 ASN C C 13 175.152 0.001 . 1 . . . . . 77 ASN C . 50845 5 230 . 2 . 2 77 77 ASN CA C 13 53.847 0.006 . 1 . . . . . 77 ASN CA . 50845 5 231 . 2 . 2 77 77 ASN CB C 13 40.505 0.308 . 1 . . . . . 77 ASN CB . 50845 5 232 . 2 . 2 77 77 ASN N N 15 115.236 0.067 . 1 . . . . . 77 ASN N . 50845 5 233 . 2 . 2 78 78 ASN H H 1 7.363 0.008 . 1 . . . . . 78 ASN H . 50845 5 234 . 2 . 2 78 78 ASN C C 13 172.214 0.000 . 1 . . . . . 78 ASN C . 50845 5 235 . 2 . 2 78 78 ASN CA C 13 52.241 0.061 . 1 . . . . . 78 ASN CA . 50845 5 236 . 2 . 2 78 78 ASN CB C 13 42.880 0.000 . 1 . . . . . 78 ASN CB . 50845 5 237 . 2 . 2 78 78 ASN N N 15 119.309 0.059 . 1 . . . . . 78 ASN N . 50845 5 238 . 2 . 2 79 79 ALA H H 1 9.063 0.013 . 1 . . . . . 79 ALA H . 50845 5 239 . 2 . 2 79 79 ALA C C 13 174.731 0.018 . 1 . . . . . 79 ALA C . 50845 5 240 . 2 . 2 79 79 ALA CA C 13 50.183 0.000 . 1 . . . . . 79 ALA CA . 50845 5 241 . 2 . 2 79 79 ALA CB C 13 21.653 0.000 . 1 . . . . . 79 ALA CB . 50845 5 242 . 2 . 2 79 79 ALA N N 15 120.102 0.060 . 1 . . . . . 79 ALA N . 50845 5 243 . 2 . 2 80 80 ILE H H 1 8.570 0.006 . 1 . . . . . 80 ILE H . 50845 5 244 . 2 . 2 80 80 ILE C C 13 175.491 0.005 . 1 . . . . . 80 ILE C . 50845 5 245 . 2 . 2 80 80 ILE CA C 13 61.022 0.014 . 1 . . . . . 80 ILE CA . 50845 5 246 . 2 . 2 80 80 ILE CB C 13 37.944 0.000 . 1 . . . . . 80 ILE CB . 50845 5 247 . 2 . 2 80 80 ILE N N 15 122.011 0.038 . 1 . . . . . 80 ILE N . 50845 5 248 . 2 . 2 81 81 VAL H H 1 8.615 0.004 . 1 . . . . . 81 VAL H . 50845 5 249 . 2 . 2 81 81 VAL C C 13 176.378 0.031 . 1 . . . . . 81 VAL C . 50845 5 250 . 2 . 2 81 81 VAL CA C 13 59.289 0.079 . 1 . . . . . 81 VAL CA . 50845 5 251 . 2 . 2 81 81 VAL CB C 13 33.752 0.000 . 1 . . . . . 81 VAL CB . 50845 5 252 . 2 . 2 81 81 VAL N N 15 122.885 0.030 . 1 . . . . . 81 VAL N . 50845 5 253 . 2 . 2 82 82 SER H H 1 7.719 0.009 . 1 . . . . . 82 SER H . 50845 5 254 . 2 . 2 82 82 SER C C 13 175.266 0.015 . 1 . . . . . 82 SER C . 50845 5 255 . 2 . 2 82 82 SER CA C 13 59.254 0.000 . 1 . . . . . 82 SER CA . 50845 5 256 . 2 . 2 82 82 SER CB C 13 63.360 0.067 . 1 . . . . . 82 SER CB . 50845 5 257 . 2 . 2 82 82 SER N N 15 122.440 0.054 . 1 . . . . . 82 SER N . 50845 5 258 . 2 . 2 83 83 VAL H H 1 8.555 0.005 . 1 . . . . . 83 VAL H . 50845 5 259 . 2 . 2 83 83 VAL C C 13 175.492 0.000 . 1 . . . . . 83 VAL C . 50845 5 260 . 2 . 2 83 83 VAL CA C 13 60.465 0.004 . 1 . . . . . 83 VAL CA . 50845 5 261 . 2 . 2 83 83 VAL CB C 13 31.921 0.000 . 1 . . . . . 83 VAL CB . 50845 5 262 . 2 . 2 83 83 VAL N N 15 116.911 0.045 . 1 . . . . . 83 VAL N . 50845 5 263 . 2 . 2 84 84 GLY H H 1 7.569 0.002 . 1 . . . . . 84 GLY H . 50845 5 264 . 2 . 2 84 84 GLY C C 13 173.338 0.018 . 1 . . . . . 84 GLY C . 50845 5 265 . 2 . 2 84 84 GLY CA C 13 43.900 0.052 . 1 . . . . . 84 GLY CA . 50845 5 266 . 2 . 2 84 84 GLY N N 15 110.077 0.038 . 1 . . . . . 84 GLY N . 50845 5 267 . 2 . 2 85 85 SER H H 1 9.687 0.009 . 1 . . . . . 85 SER H . 50845 5 268 . 2 . 2 85 85 SER CA C 13 58.659 0.000 . 1 . . . . . 85 SER CA . 50845 5 269 . 2 . 2 85 85 SER CB C 13 64.344 0.000 . 1 . . . . . 85 SER CB . 50845 5 270 . 2 . 2 85 85 SER N N 15 114.194 0.104 . 1 . . . . . 85 SER N . 50845 5 271 . 2 . 2 87 87 TYR H H 1 7.737 0.003 . 1 . . . . . 87 TYR H . 50845 5 272 . 2 . 2 87 87 TYR C C 13 175.708 0.014 . 1 . . . . . 87 TYR C . 50845 5 273 . 2 . 2 87 87 TYR CA C 13 57.496 0.034 . 1 . . . . . 87 TYR CA . 50845 5 274 . 2 . 2 87 87 TYR CB C 13 40.951 0.000 . 1 . . . . . 87 TYR CB . 50845 5 275 . 2 . 2 87 87 TYR N N 15 118.022 0.056 . 1 . . . . . 87 TYR N . 50845 5 276 . 2 . 2 88 88 ALA H H 1 9.278 0.007 . 1 . . . . . 88 ALA H . 50845 5 277 . 2 . 2 88 88 ALA C C 13 174.991 0.000 . 1 . . . . . 88 ALA C . 50845 5 278 . 2 . 2 88 88 ALA CA C 13 50.817 0.004 . 1 . . . . . 88 ALA CA . 50845 5 279 . 2 . 2 88 88 ALA CB C 13 21.823 0.000 . 1 . . . . . 88 ALA CB . 50845 5 280 . 2 . 2 88 88 ALA N N 15 124.957 0.076 . 1 . . . . . 88 ALA N . 50845 5 281 . 2 . 2 89 89 VAL H H 1 8.558 0.005 . 1 . . . . . 89 VAL H . 50845 5 282 . 2 . 2 89 89 VAL C C 13 174.834 0.000 . 1 . . . . . 89 VAL C . 50845 5 283 . 2 . 2 89 89 VAL CA C 13 59.278 0.023 . 1 . . . . . 89 VAL CA . 50845 5 284 . 2 . 2 89 89 VAL CB C 13 35.079 0.000 . 1 . . . . . 89 VAL CB . 50845 5 285 . 2 . 2 89 89 VAL N N 15 118.049 0.092 . 1 . . . . . 89 VAL N . 50845 5 286 . 2 . 2 90 90 GLU H H 1 8.494 0.005 . 1 . . . . . 90 GLU H . 50845 5 287 . 2 . 2 90 90 GLU C C 13 175.169 0.014 . 1 . . . . . 90 GLU C . 50845 5 288 . 2 . 2 90 90 GLU CA C 13 56.187 0.081 . 1 . . . . . 90 GLU CA . 50845 5 289 . 2 . 2 90 90 GLU CB C 13 30.915 0.064 . 1 . . . . . 90 GLU CB . 50845 5 290 . 2 . 2 90 90 GLU N N 15 128.189 0.041 . 1 . . . . . 90 GLU N . 50845 5 291 . 2 . 2 91 91 ARG H H 1 9.099 0.010 . 1 . . . . . 91 ARG H . 50845 5 292 . 2 . 2 91 91 ARG C C 13 175.021 0.000 . 1 . . . . . 91 ARG C . 50845 5 293 . 2 . 2 91 91 ARG CA C 13 53.299 0.014 . 1 . . . . . 91 ARG CA . 50845 5 294 . 2 . 2 91 91 ARG CB C 13 34.518 0.000 . 1 . . . . . 91 ARG CB . 50845 5 295 . 2 . 2 91 91 ARG N N 15 126.201 0.055 . 1 . . . . . 91 ARG N . 50845 5 296 . 2 . 2 92 92 SER H H 1 8.445 0.005 . 1 . . . . . 92 SER H . 50845 5 297 . 2 . 2 92 92 SER C C 13 174.937 0.000 . 1 . . . . . 92 SER C . 50845 5 298 . 2 . 2 92 92 SER CA C 13 58.132 0.000 . 1 . . . . . 92 SER CA . 50845 5 299 . 2 . 2 92 92 SER CB C 13 63.706 0.000 . 1 . . . . . 92 SER CB . 50845 5 300 . 2 . 2 92 92 SER N N 15 116.982 0.047 . 1 . . . . . 92 SER N . 50845 5 301 . 2 . 2 95 95 GLU H H 1 7.593 0.005 . 1 . . . . . 95 GLU H . 50845 5 302 . 2 . 2 95 95 GLU C C 13 179.780 0.000 . 1 . . . . . 95 GLU C . 50845 5 303 . 2 . 2 95 95 GLU CA C 13 58.506 0.091 . 1 . . . . . 95 GLU CA . 50845 5 304 . 2 . 2 95 95 GLU CB C 13 29.751 0.000 . 1 . . . . . 95 GLU CB . 50845 5 305 . 2 . 2 95 95 GLU N N 15 121.256 0.033 . 1 . . . . . 95 GLU N . 50845 5 306 . 2 . 2 96 96 ALA H H 1 9.144 0.008 . 1 . . . . . 96 ALA H . 50845 5 307 . 2 . 2 96 96 ALA C C 13 178.970 0.000 . 1 . . . . . 96 ALA C . 50845 5 308 . 2 . 2 96 96 ALA CA C 13 55.141 0.000 . 1 . . . . . 96 ALA CA . 50845 5 309 . 2 . 2 96 96 ALA CB C 13 17.708 0.000 . 1 . . . . . 96 ALA CB . 50845 5 310 . 2 . 2 96 96 ALA N N 15 124.159 0.053 . 1 . . . . . 96 ALA N . 50845 5 311 . 2 . 2 97 97 ILE H H 1 8.460 0.006 . 1 . . . . . 97 ILE H . 50845 5 312 . 2 . 2 97 97 ILE C C 13 177.957 0.057 . 1 . . . . . 97 ILE C . 50845 5 313 . 2 . 2 97 97 ILE CA C 13 66.617 0.022 . 1 . . . . . 97 ILE CA . 50845 5 314 . 2 . 2 97 97 ILE CB C 13 37.395 0.000 . 1 . . . . . 97 ILE CB . 50845 5 315 . 2 . 2 97 97 ILE N N 15 118.853 0.065 . 1 . . . . . 97 ILE N . 50845 5 316 . 2 . 2 98 98 GLY H H 1 7.767 0.010 . 1 . . . . . 98 GLY H . 50845 5 317 . 2 . 2 98 98 GLY C C 13 176.698 0.020 . 1 . . . . . 98 GLY C . 50845 5 318 . 2 . 2 98 98 GLY CA C 13 46.970 0.000 . 1 . . . . . 98 GLY CA . 50845 5 319 . 2 . 2 98 98 GLY N N 15 106.306 0.053 . 1 . . . . . 98 GLY N . 50845 5 320 . 2 . 2 99 99 PHE H H 1 8.181 0.022 . 1 . . . . . 99 PHE H . 50845 5 321 . 2 . 2 99 99 PHE C C 13 176.991 0.026 . 1 . . . . . 99 PHE C . 50845 5 322 . 2 . 2 99 99 PHE CA C 13 59.863 0.000 . 1 . . . . . 99 PHE CA . 50845 5 323 . 2 . 2 99 99 PHE CB C 13 36.540 0.000 . 1 . . . . . 99 PHE CB . 50845 5 324 . 2 . 2 99 99 PHE N N 15 124.213 0.044 . 1 . . . . . 99 PHE N . 50845 5 325 . 2 . 2 100 100 LEU H H 1 8.391 0.003 . 1 . . . . . 100 LEU H . 50845 5 326 . 2 . 2 100 100 LEU C C 13 179.088 0.000 . 1 . . . . . 100 LEU C . 50845 5 327 . 2 . 2 100 100 LEU CA C 13 57.711 0.000 . 1 . . . . . 100 LEU CA . 50845 5 328 . 2 . 2 100 100 LEU CB C 13 40.471 0.000 . 1 . . . . . 100 LEU CB . 50845 5 329 . 2 . 2 100 100 LEU N N 15 120.425 0.027 . 1 . . . . . 100 LEU N . 50845 5 330 . 2 . 2 110 110 ALA H H 1 8.034 0.006 . 1 . . . . . 110 ALA H . 50845 5 331 . 2 . 2 110 110 ALA C C 13 181.622 0.027 . 1 . . . . . 110 ALA C . 50845 5 332 . 2 . 2 110 110 ALA CA C 13 54.907 0.009 . 1 . . . . . 110 ALA CA . 50845 5 333 . 2 . 2 110 110 ALA CB C 13 17.778 0.000 . 1 . . . . . 110 ALA CB . 50845 5 334 . 2 . 2 110 110 ALA N N 15 123.091 0.034 . 1 . . . . . 110 ALA N . 50845 5 335 . 2 . 2 111 111 ILE H H 1 9.043 0.006 . 1 . . . . . 111 ILE H . 50845 5 336 . 2 . 2 111 111 ILE C C 13 177.537 0.058 . 1 . . . . . 111 ILE C . 50845 5 337 . 2 . 2 111 111 ILE CA C 13 66.062 0.020 . 1 . . . . . 111 ILE CA . 50845 5 338 . 2 . 2 111 111 ILE CB C 13 37.638 0.000 . 1 . . . . . 111 ILE CB . 50845 5 339 . 2 . 2 111 111 ILE N N 15 124.046 0.044 . 1 . . . . . 111 ILE N . 50845 5 340 . 2 . 2 112 112 LYS H H 1 7.955 0.008 . 1 . . . . . 112 LYS H . 50845 5 341 . 2 . 2 112 112 LYS C C 13 176.491 0.000 . 1 . . . . . 112 LYS C . 50845 5 342 . 2 . 2 112 112 LYS CA C 13 59.656 0.011 . 1 . . . . . 112 LYS CA . 50845 5 343 . 2 . 2 112 112 LYS CB C 13 31.138 0.000 . 1 . . . . . 112 LYS CB . 50845 5 344 . 2 . 2 112 112 LYS N N 15 120.691 0.042 . 1 . . . . . 112 LYS N . 50845 5 345 . 2 . 2 113 113 LYS H H 1 8.198 0.006 . 1 . . . . . 113 LYS H . 50845 5 346 . 2 . 2 113 113 LYS C C 13 179.817 0.054 . 1 . . . . . 113 LYS C . 50845 5 347 . 2 . 2 113 113 LYS CA C 13 59.130 0.042 . 1 . . . . . 113 LYS CA . 50845 5 348 . 2 . 2 113 113 LYS CB C 13 31.551 0.000 . 1 . . . . . 113 LYS CB . 50845 5 349 . 2 . 2 113 113 LYS N N 15 119.957 0.047 . 1 . . . . . 113 LYS N . 50845 5 350 . 2 . 2 114 114 THR H H 1 8.223 0.010 . 1 . . . . . 114 THR H . 50845 5 351 . 2 . 2 114 114 THR C C 13 180.000 0.000 . 1 . . . . . 114 THR C . 50845 5 352 . 2 . 2 114 114 THR CA C 13 67.513 0.000 . 1 . . . . . 114 THR CA . 50845 5 353 . 2 . 2 114 114 THR N N 15 119.150 0.043 . 1 . . . . . 114 THR N . 50845 5 354 . 2 . 2 115 115 GLN H H 1 8.965 0.006 . 1 . . . . . 115 GLN H . 50845 5 355 . 2 . 2 115 115 GLN C C 13 179.459 0.022 . 1 . . . . . 115 GLN C . 50845 5 356 . 2 . 2 115 115 GLN CA C 13 59.391 0.014 . 1 . . . . . 115 GLN CA . 50845 5 357 . 2 . 2 115 115 GLN CB C 13 27.792 0.000 . 1 . . . . . 115 GLN CB . 50845 5 358 . 2 . 2 115 115 GLN N N 15 121.729 0.031 . 1 . . . . . 115 GLN N . 50845 5 359 . 2 . 2 116 116 GLY H H 1 8.048 0.004 . 1 . . . . . 116 GLY H . 50845 5 360 . 2 . 2 116 116 GLY C C 13 176.045 0.025 . 1 . . . . . 116 GLY C . 50845 5 361 . 2 . 2 116 116 GLY CA C 13 46.861 0.035 . 1 . . . . . 116 GLY CA . 50845 5 362 . 2 . 2 116 116 GLY N N 15 107.321 0.070 . 1 . . . . . 116 GLY N . 50845 5 363 . 2 . 2 117 117 ALA H H 1 7.800 0.005 . 1 . . . . . 117 ALA H . 50845 5 364 . 2 . 2 117 117 ALA C C 13 180.708 0.015 . 1 . . . . . 117 ALA C . 50845 5 365 . 2 . 2 117 117 ALA CA C 13 54.416 0.021 . 1 . . . . . 117 ALA CA . 50845 5 366 . 2 . 2 117 117 ALA CB C 13 17.656 0.000 . 1 . . . . . 117 ALA CB . 50845 5 367 . 2 . 2 117 117 ALA N N 15 125.673 0.060 . 1 . . . . . 117 ALA N . 50845 5 368 . 2 . 2 118 118 LEU H H 1 8.346 0.005 . 1 . . . . . 118 LEU H . 50845 5 369 . 2 . 2 118 118 LEU C C 13 178.225 0.006 . 1 . . . . . 118 LEU C . 50845 5 370 . 2 . 2 118 118 LEU CA C 13 57.811 0.046 . 1 . . . . . 118 LEU CA . 50845 5 371 . 2 . 2 118 118 LEU CB C 13 41.113 0.000 . 1 . . . . . 118 LEU CB . 50845 5 372 . 2 . 2 118 118 LEU N N 15 120.864 0.088 . 1 . . . . . 118 LEU N . 50845 5 373 . 2 . 2 119 119 ALA H H 1 8.052 0.007 . 1 . . . . . 119 ALA H . 50845 5 374 . 2 . 2 119 119 ALA C C 13 181.120 0.021 . 1 . . . . . 119 ALA C . 50845 5 375 . 2 . 2 119 119 ALA CA C 13 54.691 0.018 . 1 . . . . . 119 ALA CA . 50845 5 376 . 2 . 2 119 119 ALA CB C 13 17.147 0.000 . 1 . . . . . 119 ALA CB . 50845 5 377 . 2 . 2 119 119 ALA N N 15 121.736 0.096 . 1 . . . . . 119 ALA N . 50845 5 378 . 2 . 2 120 120 GLU H H 1 7.573 0.004 . 1 . . . . . 120 GLU H . 50845 5 379 . 2 . 2 120 120 GLU C C 13 179.374 0.013 . 1 . . . . . 120 GLU C . 50845 5 380 . 2 . 2 120 120 GLU CA C 13 58.845 0.015 . 1 . . . . . 120 GLU CA . 50845 5 381 . 2 . 2 120 120 GLU CB C 13 28.889 0.000 . 1 . . . . . 120 GLU CB . 50845 5 382 . 2 . 2 120 120 GLU N N 15 118.268 0.059 . 1 . . . . . 120 GLU N . 50845 5 383 . 2 . 2 121 121 LEU H H 1 7.891 0.013 . 1 . . . . . 121 LEU H . 50845 5 384 . 2 . 2 121 121 LEU C C 13 179.168 0.046 . 1 . . . . . 121 LEU C . 50845 5 385 . 2 . 2 121 121 LEU CA C 13 57.966 0.080 . 1 . . . . . 121 LEU CA . 50845 5 386 . 2 . 2 121 121 LEU CB C 13 41.272 0.088 . 1 . . . . . 121 LEU CB . 50845 5 387 . 2 . 2 121 121 LEU N N 15 121.314 0.061 . 1 . . . . . 121 LEU N . 50845 5 388 . 2 . 2 122 122 GLU H H 1 8.609 0.007 . 1 . . . . . 122 GLU H . 50845 5 389 . 2 . 2 122 122 GLU C C 13 179.995 0.018 . 1 . . . . . 122 GLU C . 50845 5 390 . 2 . 2 122 122 GLU CA C 13 57.876 0.000 . 1 . . . . . 122 GLU CA . 50845 5 391 . 2 . 2 122 122 GLU CB C 13 28.804 0.000 . 1 . . . . . 122 GLU CB . 50845 5 392 . 2 . 2 122 122 GLU N N 15 118.993 0.053 . 1 . . . . . 122 GLU N . 50845 5 393 . 2 . 2 123 123 LYS H H 1 7.524 0.003 . 1 . . . . . 123 LYS H . 50845 5 394 . 2 . 2 123 123 LYS C C 13 179.163 0.000 . 1 . . . . . 123 LYS C . 50845 5 395 . 2 . 2 123 123 LYS CA C 13 59.092 0.000 . 1 . . . . . 123 LYS CA . 50845 5 396 . 2 . 2 123 123 LYS CB C 13 31.371 0.000 . 1 . . . . . 123 LYS CB . 50845 5 397 . 2 . 2 123 123 LYS N N 15 119.976 0.115 . 1 . . . . . 123 LYS N . 50845 5 398 . 2 . 2 124 124 ARG H H 1 7.718 0.006 . 1 . . . . . 124 ARG H . 50845 5 399 . 2 . 2 124 124 ARG C C 13 178.873 0.016 . 1 . . . . . 124 ARG C . 50845 5 400 . 2 . 2 124 124 ARG CA C 13 58.634 0.017 . 1 . . . . . 124 ARG CA . 50845 5 401 . 2 . 2 124 124 ARG CB C 13 29.474 0.000 . 1 . . . . . 124 ARG CB . 50845 5 402 . 2 . 2 124 124 ARG N N 15 120.184 0.058 . 1 . . . . . 124 ARG N . 50845 5 403 . 2 . 2 125 125 ILE H H 1 8.633 0.011 . 1 . . . . . 125 ILE H . 50845 5 404 . 2 . 2 125 125 ILE C C 13 177.802 0.000 . 1 . . . . . 125 ILE C . 50845 5 405 . 2 . 2 125 125 ILE CA C 13 65.376 0.088 . 1 . . . . . 125 ILE CA . 50845 5 406 . 2 . 2 125 125 ILE CB C 13 37.437 0.000 . 1 . . . . . 125 ILE CB . 50845 5 407 . 2 . 2 125 125 ILE N N 15 119.971 0.103 . 1 . . . . . 125 ILE N . 50845 5 408 . 2 . 2 126 126 GLY H H 1 7.798 0.006 . 1 . . . . . 126 GLY H . 50845 5 409 . 2 . 2 126 126 GLY C C 13 176.057 0.000 . 1 . . . . . 126 GLY C . 50845 5 410 . 2 . 2 126 126 GLY CA C 13 46.761 0.000 . 1 . . . . . 126 GLY CA . 50845 5 411 . 2 . 2 126 126 GLY N N 15 106.443 0.040 . 1 . . . . . 126 GLY N . 50845 5 stop_ save_ save_assigned_chemical_shifts_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 50845 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name 'alpha methyl' _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 25 '2D 1H-13C HMQC' . . . 50845 6 26 '2D 1H-13C HMQC' . . . 50845 6 27 '2D 1H-13C HMQC' . . . 50845 6 28 '2D 1H-13C HMQC' . . . 50845 6 29 '2D 1H-13C HMQC' . . . 50845 6 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50845 6 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 . 2 . 2 2 2 ALA HB1 H 1 1.365 0.000 . 1 . . . . . 2 ALA HB1 . 50845 6 2 . 2 . 2 2 2 ALA HB2 H 1 1.365 0.000 . 1 . . . . . 2 ALA HB2 . 50845 6 3 . 2 . 2 2 2 ALA HB3 H 1 1.365 0.000 . 1 . . . . . 2 ALA HB3 . 50845 6 4 . 2 . 2 2 2 ALA CB C 13 22.002 0.000 . 1 . . . . . 2 ALA CB . 50845 6 5 . 2 . 2 8 8 LEU HD21 H 1 0.926 0.000 . 1 . . . . . 8 LEU HD21 . 50845 6 6 . 2 . 2 8 8 LEU HD22 H 1 0.926 0.000 . 1 . . . . . 8 LEU HD22 . 50845 6 7 . 2 . 2 8 8 LEU HD23 H 1 0.926 0.000 . 1 . . . . . 8 LEU HD23 . 50845 6 8 . 2 . 2 8 8 LEU CD2 C 13 22.981 0.000 . 1 . . . . . 8 LEU CD2 . 50845 6 9 . 2 . 2 11 11 LEU HD21 H 1 0.893 0.000 . 1 . . . . . 11 LEU HD21 . 50845 6 10 . 2 . 2 11 11 LEU HD22 H 1 0.893 0.000 . 1 . . . . . 11 LEU HD22 . 50845 6 11 . 2 . 2 11 11 LEU HD23 H 1 0.893 0.000 . 1 . . . . . 11 LEU HD23 . 50845 6 12 . 2 . 2 11 11 LEU CD2 C 13 23.796 0.000 . 1 . . . . . 11 LEU CD2 . 50845 6 13 . 2 . 2 12 12 ALA HB1 H 1 1.483 0.000 . 1 . . . . . 12 ALA HB1 . 50845 6 14 . 2 . 2 12 12 ALA HB2 H 1 1.483 0.000 . 1 . . . . . 12 ALA HB2 . 50845 6 15 . 2 . 2 12 12 ALA HB3 H 1 1.483 0.000 . 1 . . . . . 12 ALA HB3 . 50845 6 16 . 2 . 2 12 12 ALA CB C 13 18.184 0.000 . 1 . . . . . 12 ALA CB . 50845 6 17 . 2 . 2 17 17 VAL HG21 H 1 1.066 0.000 . 1 . . . . . 17 VAL HG21 . 50845 6 18 . 2 . 2 17 17 VAL HG22 H 1 1.066 0.000 . 1 . . . . . 17 VAL HG22 . 50845 6 19 . 2 . 2 17 17 VAL HG23 H 1 1.066 0.000 . 1 . . . . . 17 VAL HG23 . 50845 6 20 . 2 . 2 17 17 VAL CG2 C 13 22.146 0.000 . 1 . . . . . 17 VAL CG2 . 50845 6 21 . 2 . 2 18 18 LEU HD21 H 1 0.936 0.000 . 1 . . . . . 18 LEU HD21 . 50845 6 22 . 2 . 2 18 18 LEU HD22 H 1 0.936 0.000 . 1 . . . . . 18 LEU HD22 . 50845 6 23 . 2 . 2 18 18 LEU HD23 H 1 0.936 0.000 . 1 . . . . . 18 LEU HD23 . 50845 6 24 . 2 . 2 18 18 LEU CD2 C 13 23.383 0.000 . 1 . . . . . 18 LEU CD2 . 50845 6 25 . 2 . 2 20 20 ALA HB1 H 1 1.593 0.000 . 1 . . . . . 20 ALA HB1 . 50845 6 26 . 2 . 2 20 20 ALA HB2 H 1 1.593 0.000 . 1 . . . . . 20 ALA HB2 . 50845 6 27 . 2 . 2 20 20 ALA HB3 H 1 1.593 0.000 . 1 . . . . . 20 ALA HB3 . 50845 6 28 . 2 . 2 20 20 ALA CB C 13 17.815 0.000 . 1 . . . . . 20 ALA CB . 50845 6 29 . 2 . 2 22 22 ALA HB1 H 1 1.569 0.000 . 1 . . . . . 22 ALA HB1 . 50845 6 30 . 2 . 2 22 22 ALA HB2 H 1 1.569 0.000 . 1 . . . . . 22 ALA HB2 . 50845 6 31 . 2 . 2 22 22 ALA HB3 H 1 1.569 0.000 . 1 . . . . . 22 ALA HB3 . 50845 6 32 . 2 . 2 22 22 ALA CB C 13 17.859 0.000 . 1 . . . . . 22 ALA CB . 50845 6 33 . 2 . 2 24 24 ILE HD11 H 1 0.673 0.000 . 1 . . . . . 24 ILE HD11 . 50845 6 34 . 2 . 2 24 24 ILE HD12 H 1 0.673 0.000 . 1 . . . . . 24 ILE HD12 . 50845 6 35 . 2 . 2 24 24 ILE HD13 H 1 0.673 0.000 . 1 . . . . . 24 ILE HD13 . 50845 6 36 . 2 . 2 24 24 ILE CD1 C 13 13.060 0.000 . 1 . . . . . 24 ILE CD1 . 50845 6 37 . 2 . 2 25 25 LEU HD21 H 1 0.943 0.000 . 1 . . . . . 25 LEU HD21 . 50845 6 38 . 2 . 2 25 25 LEU HD22 H 1 0.943 0.000 . 1 . . . . . 25 LEU HD22 . 50845 6 39 . 2 . 2 25 25 LEU HD23 H 1 0.943 0.000 . 1 . . . . . 25 LEU HD23 . 50845 6 40 . 2 . 2 25 25 LEU CD2 C 13 24.272 0.000 . 1 . . . . . 25 LEU CD2 . 50845 6 41 . 2 . 2 26 26 ALA HB1 H 1 1.559 0.000 . 1 . . . . . 26 ALA HB1 . 50845 6 42 . 2 . 2 26 26 ALA HB2 H 1 1.559 0.000 . 1 . . . . . 26 ALA HB2 . 50845 6 43 . 2 . 2 26 26 ALA HB3 H 1 1.559 0.000 . 1 . . . . . 26 ALA HB3 . 50845 6 44 . 2 . 2 26 26 ALA CB C 13 17.784 0.000 . 1 . . . . . 26 ALA CB . 50845 6 45 . 2 . 2 29 29 LEU HD21 H 1 0.981 0.000 . 1 . . . . . 29 LEU HD21 . 50845 6 46 . 2 . 2 29 29 LEU HD22 H 1 0.981 0.000 . 1 . . . . . 29 LEU HD22 . 50845 6 47 . 2 . 2 29 29 LEU HD23 H 1 0.981 0.000 . 1 . . . . . 29 LEU HD23 . 50845 6 48 . 2 . 2 29 29 LEU CD2 C 13 25.829 0.000 . 1 . . . . . 29 LEU CD2 . 50845 6 49 . 2 . 2 31 31 LEU HD21 H 1 0.898 0.000 . 1 . . . . . 31 LEU HD21 . 50845 6 50 . 2 . 2 31 31 LEU HD22 H 1 0.898 0.000 . 1 . . . . . 31 LEU HD22 . 50845 6 51 . 2 . 2 31 31 LEU HD23 H 1 0.898 0.000 . 1 . . . . . 31 LEU HD23 . 50845 6 52 . 2 . 2 31 31 LEU CD2 C 13 23.241 0.000 . 1 . . . . . 31 LEU CD2 . 50845 6 53 . 2 . 2 32 32 LEU HD21 H 1 0.987 0.000 . 1 . . . . . 32 LEU HD21 . 50845 6 54 . 2 . 2 32 32 LEU HD22 H 1 0.987 0.000 . 1 . . . . . 32 LEU HD22 . 50845 6 55 . 2 . 2 32 32 LEU HD23 H 1 0.987 0.000 . 1 . . . . . 32 LEU HD23 . 50845 6 56 . 2 . 2 32 32 LEU CD2 C 13 22.988 0.000 . 1 . . . . . 32 LEU CD2 . 50845 6 57 . 2 . 2 34 34 LEU HD21 H 1 0.995 0.000 . 1 . . . . . 34 LEU HD21 . 50845 6 58 . 2 . 2 34 34 LEU HD22 H 1 0.995 0.000 . 1 . . . . . 34 LEU HD22 . 50845 6 59 . 2 . 2 34 34 LEU HD23 H 1 0.995 0.000 . 1 . . . . . 34 LEU HD23 . 50845 6 60 . 2 . 2 34 34 LEU CD2 C 13 22.951 0.000 . 1 . . . . . 34 LEU CD2 . 50845 6 61 . 2 . 2 35 35 ALA HB1 H 1 1.455 0.000 . 1 . . . . . 35 ALA HB1 . 50845 6 62 . 2 . 2 35 35 ALA HB2 H 1 1.455 0.000 . 1 . . . . . 35 ALA HB2 . 50845 6 63 . 2 . 2 35 35 ALA HB3 H 1 1.455 0.000 . 1 . . . . . 35 ALA HB3 . 50845 6 64 . 2 . 2 35 35 ALA CB C 13 17.435 0.000 . 1 . . . . . 35 ALA CB . 50845 6 65 . 2 . 2 37 37 ALA HB1 H 1 1.187 0.000 . 1 . . . . . 37 ALA HB1 . 50845 6 66 . 2 . 2 37 37 ALA HB2 H 1 1.187 0.000 . 1 . . . . . 37 ALA HB2 . 50845 6 67 . 2 . 2 37 37 ALA HB3 H 1 1.187 0.000 . 1 . . . . . 37 ALA HB3 . 50845 6 68 . 2 . 2 37 37 ALA CB C 13 17.326 0.000 . 1 . . . . . 37 ALA CB . 50845 6 69 . 2 . 2 39 39 VAL HG21 H 1 1.212 0.000 . 1 . . . . . 39 VAL HG21 . 50845 6 70 . 2 . 2 39 39 VAL HG22 H 1 1.212 0.000 . 1 . . . . . 39 VAL HG22 . 50845 6 71 . 2 . 2 39 39 VAL HG23 H 1 1.212 0.000 . 1 . . . . . 39 VAL HG23 . 50845 6 72 . 2 . 2 39 39 VAL CG2 C 13 24.027 0.000 . 1 . . . . . 39 VAL CG2 . 50845 6 73 . 2 . 2 41 41 THR HG21 H 1 1.294 0.000 . 1 . . . . . 41 THR HG21 . 50845 6 74 . 2 . 2 41 41 THR HG22 H 1 1.294 0.000 . 1 . . . . . 41 THR HG22 . 50845 6 75 . 2 . 2 41 41 THR HG23 H 1 1.294 0.000 . 1 . . . . . 41 THR HG23 . 50845 6 76 . 2 . 2 41 41 THR CG2 C 13 22.037 0.000 . 1 . . . . . 41 THR CG2 . 50845 6 77 . 2 . 2 42 42 VAL HG21 H 1 1.095 0.000 . 1 . . . . . 42 VAL HG21 . 50845 6 78 . 2 . 2 42 42 VAL HG22 H 1 1.095 0.000 . 1 . . . . . 42 VAL HG22 . 50845 6 79 . 2 . 2 42 42 VAL HG23 H 1 1.095 0.000 . 1 . . . . . 42 VAL HG23 . 50845 6 80 . 2 . 2 42 42 VAL CG2 C 13 22.811 0.000 . 1 . . . . . 42 VAL CG2 . 50845 6 81 . 2 . 2 45 45 THR HG21 H 1 1.348 0.000 . 1 . . . . . 45 THR HG21 . 50845 6 82 . 2 . 2 45 45 THR HG22 H 1 1.348 0.000 . 1 . . . . . 45 THR HG22 . 50845 6 83 . 2 . 2 45 45 THR HG23 H 1 1.348 0.000 . 1 . . . . . 45 THR HG23 . 50845 6 84 . 2 . 2 45 45 THR CG2 C 13 21.044 0.000 . 1 . . . . . 45 THR CG2 . 50845 6 85 . 2 . 2 46 46 LEU HD21 H 1 0.708 0.000 . 1 . . . . . 46 LEU HD21 . 50845 6 86 . 2 . 2 46 46 LEU HD22 H 1 0.708 0.000 . 1 . . . . . 46 LEU HD22 . 50845 6 87 . 2 . 2 46 46 LEU HD23 H 1 0.708 0.000 . 1 . . . . . 46 LEU HD23 . 50845 6 88 . 2 . 2 46 46 LEU CD2 C 13 22.246 0.000 . 1 . . . . . 46 LEU CD2 . 50845 6 89 . 2 . 2 49 49 LEU HD21 H 1 1.055 0.000 . 1 . . . . . 49 LEU HD21 . 50845 6 90 . 2 . 2 49 49 LEU HD22 H 1 1.055 0.000 . 1 . . . . . 49 LEU HD22 . 50845 6 91 . 2 . 2 49 49 LEU HD23 H 1 1.055 0.000 . 1 . . . . . 49 LEU HD23 . 50845 6 92 . 2 . 2 49 49 LEU CD2 C 13 22.556 0.000 . 1 . . . . . 49 LEU CD2 . 50845 6 93 . 2 . 2 52 52 ILE HD11 H 1 0.212 0.000 . 1 . . . . . 52 ILE HD11 . 50845 6 94 . 2 . 2 52 52 ILE HD12 H 1 0.212 0.000 . 1 . . . . . 52 ILE HD12 . 50845 6 95 . 2 . 2 52 52 ILE HD13 H 1 0.212 0.000 . 1 . . . . . 52 ILE HD13 . 50845 6 96 . 2 . 2 52 52 ILE CD1 C 13 13.720 0.000 . 1 . . . . . 52 ILE CD1 . 50845 6 97 . 2 . 2 59 59 ILE HD11 H 1 0.729 0.000 . 1 . . . . . 59 ILE HD11 . 50845 6 98 . 2 . 2 59 59 ILE HD12 H 1 0.729 0.000 . 1 . . . . . 59 ILE HD12 . 50845 6 99 . 2 . 2 59 59 ILE HD13 H 1 0.729 0.000 . 1 . . . . . 59 ILE HD13 . 50845 6 100 . 2 . 2 59 59 ILE CD1 C 13 15.034 0.000 . 1 . . . . . 59 ILE CD1 . 50845 6 101 . 2 . 2 60 60 LEU HD21 H 1 0.105 0.000 . 1 . . . . . 60 LEU HD21 . 50845 6 102 . 2 . 2 60 60 LEU HD22 H 1 0.105 0.000 . 1 . . . . . 60 LEU HD22 . 50845 6 103 . 2 . 2 60 60 LEU HD23 H 1 0.105 0.000 . 1 . . . . . 60 LEU HD23 . 50845 6 104 . 2 . 2 60 60 LEU CD2 C 13 22.689 0.000 . 1 . . . . . 60 LEU CD2 . 50845 6 105 . 2 . 2 61 61 VAL HG21 H 1 0.773 0.000 . 1 . . . . . 61 VAL HG21 . 50845 6 106 . 2 . 2 61 61 VAL HG22 H 1 0.773 0.000 . 1 . . . . . 61 VAL HG22 . 50845 6 107 . 2 . 2 61 61 VAL HG23 H 1 0.773 0.000 . 1 . . . . . 61 VAL HG23 . 50845 6 108 . 2 . 2 61 61 VAL CG2 C 13 20.339 0.000 . 1 . . . . . 61 VAL CG2 . 50845 6 109 . 2 . 2 63 63 ILE HD11 H 1 0.663 0.000 . 1 . . . . . 63 ILE HD11 . 50845 6 110 . 2 . 2 63 63 ILE HD12 H 1 0.663 0.000 . 1 . . . . . 63 ILE HD12 . 50845 6 111 . 2 . 2 63 63 ILE HD13 H 1 0.663 0.000 . 1 . . . . . 63 ILE HD13 . 50845 6 112 . 2 . 2 63 63 ILE CD1 C 13 14.371 0.000 . 1 . . . . . 63 ILE CD1 . 50845 6 113 . 2 . 2 65 65 ALA HB1 H 1 1.303 0.000 . 1 . . . . . 65 ALA HB1 . 50845 6 114 . 2 . 2 65 65 ALA HB2 H 1 1.303 0.000 . 1 . . . . . 65 ALA HB2 . 50845 6 115 . 2 . 2 65 65 ALA HB3 H 1 1.303 0.000 . 1 . . . . . 65 ALA HB3 . 50845 6 116 . 2 . 2 65 65 ALA CB C 13 17.899 0.000 . 1 . . . . . 65 ALA CB . 50845 6 117 . 2 . 2 69 69 LEU HD21 H 1 0.952 0.000 . 1 . . . . . 69 LEU HD21 . 50845 6 118 . 2 . 2 69 69 LEU HD22 H 1 0.952 0.000 . 1 . . . . . 69 LEU HD22 . 50845 6 119 . 2 . 2 69 69 LEU HD23 H 1 0.952 0.000 . 1 . . . . . 69 LEU HD23 . 50845 6 120 . 2 . 2 69 69 LEU CD2 C 13 26.017 0.000 . 1 . . . . . 69 LEU CD2 . 50845 6 121 . 2 . 2 72 72 VAL HG21 H 1 0.836 0.000 . 1 . . . . . 72 VAL HG21 . 50845 6 122 . 2 . 2 72 72 VAL HG22 H 1 0.836 0.000 . 1 . . . . . 72 VAL HG22 . 50845 6 123 . 2 . 2 72 72 VAL HG23 H 1 0.836 0.000 . 1 . . . . . 72 VAL HG23 . 50845 6 124 . 2 . 2 72 72 VAL CG2 C 13 21.577 0.000 . 1 . . . . . 72 VAL CG2 . 50845 6 125 . 2 . 2 73 73 ILE HD11 H 1 0.826 0.000 . 1 . . . . . 73 ILE HD11 . 50845 6 126 . 2 . 2 73 73 ILE HD12 H 1 0.826 0.000 . 1 . . . . . 73 ILE HD12 . 50845 6 127 . 2 . 2 73 73 ILE HD13 H 1 0.826 0.000 . 1 . . . . . 73 ILE HD13 . 50845 6 128 . 2 . 2 73 73 ILE CD1 C 13 12.806 0.000 . 1 . . . . . 73 ILE CD1 . 50845 6 129 . 2 . 2 74 74 VAL HG21 H 1 0.813 0.000 . 1 . . . . . 74 VAL HG21 . 50845 6 130 . 2 . 2 74 74 VAL HG22 H 1 0.813 0.000 . 1 . . . . . 74 VAL HG22 . 50845 6 131 . 2 . 2 74 74 VAL HG23 H 1 0.813 0.000 . 1 . . . . . 74 VAL HG23 . 50845 6 132 . 2 . 2 74 74 VAL CG2 C 13 19.396 0.000 . 1 . . . . . 74 VAL CG2 . 50845 6 133 . 2 . 2 79 79 ALA HB1 H 1 1.099 0.000 . 1 . . . . . 79 ALA HB1 . 50845 6 134 . 2 . 2 79 79 ALA HB2 H 1 1.099 0.000 . 1 . . . . . 79 ALA HB2 . 50845 6 135 . 2 . 2 79 79 ALA HB3 H 1 1.099 0.000 . 1 . . . . . 79 ALA HB3 . 50845 6 136 . 2 . 2 79 79 ALA CB C 13 22.593 0.000 . 1 . . . . . 79 ALA CB . 50845 6 137 . 2 . 2 80 80 ILE HD11 H 1 0.947 0.000 . 1 . . . . . 80 ILE HD11 . 50845 6 138 . 2 . 2 80 80 ILE HD12 H 1 0.947 0.000 . 1 . . . . . 80 ILE HD12 . 50845 6 139 . 2 . 2 80 80 ILE HD13 H 1 0.947 0.000 . 1 . . . . . 80 ILE HD13 . 50845 6 140 . 2 . 2 80 80 ILE CD1 C 13 12.816 0.000 . 1 . . . . . 80 ILE CD1 . 50845 6 141 . 2 . 2 81 81 VAL HG21 H 1 0.845 0.000 . 1 . . . . . 81 VAL HG21 . 50845 6 142 . 2 . 2 81 81 VAL HG22 H 1 0.845 0.000 . 1 . . . . . 81 VAL HG22 . 50845 6 143 . 2 . 2 81 81 VAL HG23 H 1 0.845 0.000 . 1 . . . . . 81 VAL HG23 . 50845 6 144 . 2 . 2 81 81 VAL CG2 C 13 20.306 0.000 . 1 . . . . . 81 VAL CG2 . 50845 6 145 . 2 . 2 83 83 VAL HG21 H 1 0.864 0.000 . 1 . . . . . 83 VAL HG21 . 50845 6 146 . 2 . 2 83 83 VAL HG22 H 1 0.864 0.000 . 1 . . . . . 83 VAL HG22 . 50845 6 147 . 2 . 2 83 83 VAL HG23 H 1 0.864 0.000 . 1 . . . . . 83 VAL HG23 . 50845 6 148 . 2 . 2 83 83 VAL CG2 C 13 21.243 0.000 . 1 . . . . . 83 VAL CG2 . 50845 6 149 . 2 . 2 88 88 ALA HB1 H 1 1.250 0.000 . 1 . . . . . 88 ALA HB1 . 50845 6 150 . 2 . 2 88 88 ALA HB2 H 1 1.250 0.000 . 1 . . . . . 88 ALA HB2 . 50845 6 151 . 2 . 2 88 88 ALA HB3 H 1 1.250 0.000 . 1 . . . . . 88 ALA HB3 . 50845 6 152 . 2 . 2 88 88 ALA CB C 13 22.655 0.000 . 1 . . . . . 88 ALA CB . 50845 6 153 . 2 . 2 89 89 VAL HG21 H 1 0.887 0.000 . 1 . . . . . 89 VAL HG21 . 50845 6 154 . 2 . 2 89 89 VAL HG22 H 1 0.887 0.000 . 1 . . . . . 89 VAL HG22 . 50845 6 155 . 2 . 2 89 89 VAL HG23 H 1 0.887 0.000 . 1 . . . . . 89 VAL HG23 . 50845 6 156 . 2 . 2 89 89 VAL CG2 C 13 19.582 0.000 . 1 . . . . . 89 VAL CG2 . 50845 6 157 . 2 . 2 93 93 ILE HD11 H 1 0.848 0.000 . 1 . . . . . 93 ILE HD11 . 50845 6 158 . 2 . 2 93 93 ILE HD12 H 1 0.848 0.000 . 1 . . . . . 93 ILE HD12 . 50845 6 159 . 2 . 2 93 93 ILE HD13 H 1 0.848 0.000 . 1 . . . . . 93 ILE HD13 . 50845 6 160 . 2 . 2 93 93 ILE CD1 C 13 12.097 0.000 . 1 . . . . . 93 ILE CD1 . 50845 6 161 . 2 . 2 96 96 ALA HB1 H 1 1.479 0.000 . 1 . . . . . 96 ALA HB1 . 50845 6 162 . 2 . 2 96 96 ALA HB2 H 1 1.479 0.000 . 1 . . . . . 96 ALA HB2 . 50845 6 163 . 2 . 2 96 96 ALA HB3 H 1 1.479 0.000 . 1 . . . . . 96 ALA HB3 . 50845 6 164 . 2 . 2 96 96 ALA CB C 13 18.445 0.000 . 1 . . . . . 96 ALA CB . 50845 6 165 . 2 . 2 97 97 ILE HD11 H 1 0.856 0.000 . 1 . . . . . 97 ILE HD11 . 50845 6 166 . 2 . 2 97 97 ILE HD12 H 1 0.856 0.000 . 1 . . . . . 97 ILE HD12 . 50845 6 167 . 2 . 2 97 97 ILE HD13 H 1 0.856 0.000 . 1 . . . . . 97 ILE HD13 . 50845 6 168 . 2 . 2 97 97 ILE CD1 C 13 13.635 0.000 . 1 . . . . . 97 ILE CD1 . 50845 6 169 . 2 . 2 100 100 LEU HD21 H 1 0.988 0.000 . 1 . . . . . 100 LEU HD21 . 50845 6 170 . 2 . 2 100 100 LEU HD22 H 1 0.988 0.000 . 1 . . . . . 100 LEU HD22 . 50845 6 171 . 2 . 2 100 100 LEU HD23 H 1 0.988 0.000 . 1 . . . . . 100 LEU HD23 . 50845 6 172 . 2 . 2 100 100 LEU CD2 C 13 21.728 0.000 . 1 . . . . . 100 LEU CD2 . 50845 6 173 . 2 . 2 104 104 LEU HD21 H 1 1.004 0.000 . 1 . . . . . 104 LEU HD21 . 50845 6 174 . 2 . 2 104 104 LEU HD22 H 1 1.004 0.000 . 1 . . . . . 104 LEU HD22 . 50845 6 175 . 2 . 2 104 104 LEU HD23 H 1 1.004 0.000 . 1 . . . . . 104 LEU HD23 . 50845 6 176 . 2 . 2 104 104 LEU CD2 C 13 25.275 0.000 . 1 . . . . . 104 LEU CD2 . 50845 6 177 . 2 . 2 110 110 ALA HB1 H 1 1.685 0.000 . 1 . . . . . 110 ALA HB1 . 50845 6 178 . 2 . 2 110 110 ALA HB2 H 1 1.685 0.000 . 1 . . . . . 110 ALA HB2 . 50845 6 179 . 2 . 2 110 110 ALA HB3 H 1 1.685 0.000 . 1 . . . . . 110 ALA HB3 . 50845 6 180 . 2 . 2 110 110 ALA CB C 13 18.715 0.000 . 1 . . . . . 110 ALA CB . 50845 6 181 . 2 . 2 111 111 ILE HD11 H 1 0.848 0.000 . 1 . . . . . 111 ILE HD11 . 50845 6 182 . 2 . 2 111 111 ILE HD12 H 1 0.848 0.000 . 1 . . . . . 111 ILE HD12 . 50845 6 183 . 2 . 2 111 111 ILE HD13 H 1 0.848 0.000 . 1 . . . . . 111 ILE HD13 . 50845 6 184 . 2 . 2 111 111 ILE CD1 C 13 13.502 0.000 . 1 . . . . . 111 ILE CD1 . 50845 6 185 . 2 . 2 114 114 THR HG21 H 1 1.319 0.000 . 1 . . . . . 114 THR HG21 . 50845 6 186 . 2 . 2 114 114 THR HG22 H 1 1.319 0.000 . 1 . . . . . 114 THR HG22 . 50845 6 187 . 2 . 2 114 114 THR HG23 H 1 1.319 0.000 . 1 . . . . . 114 THR HG23 . 50845 6 188 . 2 . 2 114 114 THR CG2 C 13 22.699 0.000 . 1 . . . . . 114 THR CG2 . 50845 6 189 . 2 . 2 117 117 ALA HB1 H 1 1.604 0.000 . 1 . . . . . 117 ALA HB1 . 50845 6 190 . 2 . 2 117 117 ALA HB2 H 1 1.604 0.000 . 1 . . . . . 117 ALA HB2 . 50845 6 191 . 2 . 2 117 117 ALA HB3 H 1 1.604 0.000 . 1 . . . . . 117 ALA HB3 . 50845 6 192 . 2 . 2 117 117 ALA CB C 13 18.346 0.000 . 1 . . . . . 117 ALA CB . 50845 6 193 . 2 . 2 118 118 LEU HD21 H 1 0.957 0.000 . 1 . . . . . 118 LEU HD21 . 50845 6 194 . 2 . 2 118 118 LEU HD22 H 1 0.957 0.000 . 1 . . . . . 118 LEU HD22 . 50845 6 195 . 2 . 2 118 118 LEU HD23 H 1 0.957 0.000 . 1 . . . . . 118 LEU HD23 . 50845 6 196 . 2 . 2 118 118 LEU CD2 C 13 25.359 0.000 . 1 . . . . . 118 LEU CD2 . 50845 6 197 . 2 . 2 119 119 ALA HB1 H 1 1.548 0.000 . 1 . . . . . 119 ALA HB1 . 50845 6 198 . 2 . 2 119 119 ALA HB2 H 1 1.548 0.000 . 1 . . . . . 119 ALA HB2 . 50845 6 199 . 2 . 2 119 119 ALA HB3 H 1 1.548 0.000 . 1 . . . . . 119 ALA HB3 . 50845 6 200 . 2 . 2 119 119 ALA CB C 13 17.794 0.000 . 1 . . . . . 119 ALA CB . 50845 6 201 . 2 . 2 121 121 LEU HD21 H 1 0.869 0.000 . 1 . . . . . 121 LEU HD21 . 50845 6 202 . 2 . 2 121 121 LEU HD22 H 1 0.869 0.000 . 1 . . . . . 121 LEU HD22 . 50845 6 203 . 2 . 2 121 121 LEU HD23 H 1 0.869 0.000 . 1 . . . . . 121 LEU HD23 . 50845 6 204 . 2 . 2 121 121 LEU CD2 C 13 22.409 0.000 . 1 . . . . . 121 LEU CD2 . 50845 6 205 . 2 . 2 125 125 ILE HD11 H 1 0.865 0.000 . 1 . . . . . 125 ILE HD11 . 50845 6 206 . 2 . 2 125 125 ILE HD12 H 1 0.865 0.000 . 1 . . . . . 125 ILE HD12 . 50845 6 207 . 2 . 2 125 125 ILE HD13 H 1 0.865 0.000 . 1 . . . . . 125 ILE HD13 . 50845 6 208 . 2 . 2 125 125 ILE CD1 C 13 12.741 0.000 . 1 . . . . . 125 ILE CD1 . 50845 6 209 . 2 . 2 128 128 VAL HG21 H 1 1.013 0.000 . 1 . . . . . 128 VAL HG21 . 50845 6 210 . 2 . 2 128 128 VAL HG22 H 1 1.013 0.000 . 1 . . . . . 128 VAL HG22 . 50845 6 211 . 2 . 2 128 128 VAL HG23 H 1 1.013 0.000 . 1 . . . . . 128 VAL HG23 . 50845 6 212 . 2 . 2 128 128 VAL CG2 C 13 21.167 0.000 . 1 . . . . . 128 VAL CG2 . 50845 6 213 . 2 . 2 129 129 ALA HB1 H 1 1.387 0.000 . 1 . . . . . 129 ALA HB1 . 50845 6 214 . 2 . 2 129 129 ALA HB2 H 1 1.387 0.000 . 1 . . . . . 129 ALA HB2 . 50845 6 215 . 2 . 2 129 129 ALA HB3 H 1 1.387 0.000 . 1 . . . . . 129 ALA HB3 . 50845 6 216 . 2 . 2 129 129 ALA CB C 13 18.361 0.000 . 1 . . . . . 129 ALA CB . 50845 6 217 . 2 . 2 135 135 VAL HG21 H 1 0.906 0.000 . 1 . . . . . 135 VAL HG21 . 50845 6 218 . 2 . 2 135 135 VAL HG22 H 1 0.906 0.000 . 1 . . . . . 135 VAL HG22 . 50845 6 219 . 2 . 2 135 135 VAL HG23 H 1 0.906 0.000 . 1 . . . . . 135 VAL HG23 . 50845 6 220 . 2 . 2 135 135 VAL CG2 C 13 22.158 0.000 . 1 . . . . . 135 VAL CG2 . 50845 6 221 . 2 . 2 142 142 THR HG21 H 1 1.193 0.000 . 1 . . . . . 142 THR HG21 . 50845 6 222 . 2 . 2 142 142 THR HG22 H 1 1.193 0.000 . 1 . . . . . 142 THR HG22 . 50845 6 223 . 2 . 2 142 142 THR HG23 H 1 1.193 0.000 . 1 . . . . . 142 THR HG23 . 50845 6 224 . 2 . 2 142 142 THR CG2 C 13 21.538 0.000 . 1 . . . . . 142 THR CG2 . 50845 6 225 . 2 . 2 146 146 VAL HG21 H 1 0.952 0.000 . 1 . . . . . 146 VAL HG21 . 50845 6 226 . 2 . 2 146 146 VAL HG22 H 1 0.952 0.000 . 1 . . . . . 146 VAL HG22 . 50845 6 227 . 2 . 2 146 146 VAL HG23 H 1 0.952 0.000 . 1 . . . . . 146 VAL HG23 . 50845 6 228 . 2 . 2 146 146 VAL CG2 C 13 20.495 0.000 . 1 . . . . . 146 VAL CG2 . 50845 6 stop_ save_