data_50946 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50946 _Entry.Title ; Structure of Alpha-1-acid Glycoprotein bound to UCN-01 and complete backbone assignments and NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-19 _Entry.Accession_date 2021-05-19 _Entry.Last_release_date 2021-05-19 _Entry.Original_release_date 2021-05-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Erik Landin . J.B. . . 50946 2 Christopher Williams . . . 0000-0001-5806-9842 50946 3 Matthew Crump . P. . 0000-0002-7868-5818 50946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 543 50946 '15N chemical shifts' 164 50946 '1H chemical shifts' 491 50946 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 . . 2022-01-14 2021-05-19 update BMRB 'update entry citation' 50946 1 . . 2021-11-23 2021-05-19 original author 'original release' 50946 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50946 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34758357 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The structural basis for high affinity binding of Alpha-1-acid glycoprotein to the potent anti-tumour compound UCN-01 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 297 _Citation.Journal_issue 6 _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 101392 _Citation.Page_last 101392 _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 Erik Landin . . . . 50946 1 2 Christopher Williams C. . . . 50946 1 3 Sara Ryan S. A. . . 50946 1 4 Alice Bochel A. . . . 50946 1 5 Nahida Akter N. . . . 50946 1 6 Christina Redfield C. . . . 50946 1 7 Richard Sessions R. B. . . 50946 1 8 Neesha Dedi N. . . . 50946 1 9 Richard Taylor R. J. . . 50946 1 10 Matthew Crump M. P. . . 50946 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50946 _Assembly.ID 1 _Assembly.Name Complex _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 20524 _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 'Alpha-1-acid Glycoprotein' 1 $entity_1 . . yes native no no . . . 50946 1 2 UCN-01 2 $entity_UCN . . no native no no . . . 50946 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 149 149 SG . . . . . . . . . . . . 50946 1 2 disulfide single . 1 . 1 CYS 74 74 SG . 1 . 1 CYS 167 167 SG . . . . . . . . . . . . 50946 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 3apu . . 'X-ray crystallography' 2.1 'PEG bound structure' . 50946 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50946 _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 ; GPQIPLCANLVPVPITNATL DRITGKWFYIASAFRNEEYN KSVQEIQATFFYFTPNKTED TIFLREYQTRQNQCFYNSSY LNVQRENGTVSRYEGGREHV AHLLFLRDTKTLMFGSYLDD EKNWGLSFYADKPETTKEQL GEFYEALDCLRIPRSDVMYT DWKKDKCEPLEKQH ; _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 174 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C151->R151 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P19652 . A1AG2_HUMAN . . . . . . . . . . . . . . 50946 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Plasma Carrier Protein' 50946 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 . GLY . 50946 1 2 . PRO . 50946 1 3 . GLN . 50946 1 4 . ILE . 50946 1 5 . PRO . 50946 1 6 . LEU . 50946 1 7 . CYS . 50946 1 8 . ALA . 50946 1 9 . ASN . 50946 1 10 . LEU . 50946 1 11 . VAL . 50946 1 12 . PRO . 50946 1 13 . VAL . 50946 1 14 . PRO . 50946 1 15 . ILE . 50946 1 16 . THR . 50946 1 17 . ASN . 50946 1 18 . ALA . 50946 1 19 . THR . 50946 1 20 . LEU . 50946 1 21 . ASP . 50946 1 22 . ARG . 50946 1 23 . ILE . 50946 1 24 . THR . 50946 1 25 . GLY . 50946 1 26 . LYS . 50946 1 27 . TRP . 50946 1 28 . PHE . 50946 1 29 . TYR . 50946 1 30 . ILE . 50946 1 31 . ALA . 50946 1 32 . SER . 50946 1 33 . ALA . 50946 1 34 . PHE . 50946 1 35 . ARG . 50946 1 36 . ASN . 50946 1 37 . GLU . 50946 1 38 . GLU . 50946 1 39 . TYR . 50946 1 40 . ASN . 50946 1 41 . LYS . 50946 1 42 . SER . 50946 1 43 . VAL . 50946 1 44 . GLN . 50946 1 45 . GLU . 50946 1 46 . ILE . 50946 1 47 . GLN . 50946 1 48 . ALA . 50946 1 49 . THR . 50946 1 50 . PHE . 50946 1 51 . PHE . 50946 1 52 . TYR . 50946 1 53 . PHE . 50946 1 54 . THR . 50946 1 55 . PRO . 50946 1 56 . ASN . 50946 1 57 . LYS . 50946 1 58 . THR . 50946 1 59 . GLU . 50946 1 60 . ASP . 50946 1 61 . THR . 50946 1 62 . ILE . 50946 1 63 . PHE . 50946 1 64 . LEU . 50946 1 65 . ARG . 50946 1 66 . GLU . 50946 1 67 . TYR . 50946 1 68 . GLN . 50946 1 69 . THR . 50946 1 70 . ARG . 50946 1 71 . GLN . 50946 1 72 . ASN . 50946 1 73 . GLN . 50946 1 74 . CYS . 50946 1 75 . PHE . 50946 1 76 . TYR . 50946 1 77 . ASN . 50946 1 78 . SER . 50946 1 79 . SER . 50946 1 80 . TYR . 50946 1 81 . LEU . 50946 1 82 . ASN . 50946 1 83 . VAL . 50946 1 84 . GLN . 50946 1 85 . ARG . 50946 1 86 . GLU . 50946 1 87 . ASN . 50946 1 88 . GLY . 50946 1 89 . THR . 50946 1 90 . VAL . 50946 1 91 . SER . 50946 1 92 . ARG . 50946 1 93 . TYR . 50946 1 94 . GLU . 50946 1 95 . GLY . 50946 1 96 . GLY . 50946 1 97 . ARG . 50946 1 98 . GLU . 50946 1 99 . HIS . 50946 1 100 . VAL . 50946 1 101 . ALA . 50946 1 102 . HIS . 50946 1 103 . LEU . 50946 1 104 . LEU . 50946 1 105 . PHE . 50946 1 106 . LEU . 50946 1 107 . ARG . 50946 1 108 . ASP . 50946 1 109 . THR . 50946 1 110 . LYS . 50946 1 111 . THR . 50946 1 112 . LEU . 50946 1 113 . MET . 50946 1 114 . PHE . 50946 1 115 . GLY . 50946 1 116 . SER . 50946 1 117 . TYR . 50946 1 118 . LEU . 50946 1 119 . ASP . 50946 1 120 . ASP . 50946 1 121 . GLU . 50946 1 122 . LYS . 50946 1 123 . ASN . 50946 1 124 . TRP . 50946 1 125 . GLY . 50946 1 126 . LEU . 50946 1 127 . SER . 50946 1 128 . PHE . 50946 1 129 . TYR . 50946 1 130 . ALA . 50946 1 131 . ASP . 50946 1 132 . LYS . 50946 1 133 . PRO . 50946 1 134 . GLU . 50946 1 135 . THR . 50946 1 136 . THR . 50946 1 137 . LYS . 50946 1 138 . GLU . 50946 1 139 . GLN . 50946 1 140 . LEU . 50946 1 141 . GLY . 50946 1 142 . GLU . 50946 1 143 . PHE . 50946 1 144 . TYR . 50946 1 145 . GLU . 50946 1 146 . ALA . 50946 1 147 . LEU . 50946 1 148 . ASP . 50946 1 149 . CYS . 50946 1 150 . LEU . 50946 1 151 . ARG . 50946 1 152 . ILE . 50946 1 153 . PRO . 50946 1 154 . ARG . 50946 1 155 . SER . 50946 1 156 . ASP . 50946 1 157 . VAL . 50946 1 158 . MET . 50946 1 159 . TYR . 50946 1 160 . THR . 50946 1 161 . ASP . 50946 1 162 . TRP . 50946 1 163 . LYS . 50946 1 164 . LYS . 50946 1 165 . ASP . 50946 1 166 . LYS . 50946 1 167 . CYS . 50946 1 168 . GLU . 50946 1 169 . PRO . 50946 1 170 . LEU . 50946 1 171 . GLU . 50946 1 172 . LYS . 50946 1 173 . GLN . 50946 1 174 . HIS . 50946 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50946 1 . PRO 2 2 50946 1 . GLN 3 3 50946 1 . ILE 4 4 50946 1 . PRO 5 5 50946 1 . LEU 6 6 50946 1 . CYS 7 7 50946 1 . ALA 8 8 50946 1 . ASN 9 9 50946 1 . LEU 10 10 50946 1 . VAL 11 11 50946 1 . PRO 12 12 50946 1 . VAL 13 13 50946 1 . PRO 14 14 50946 1 . ILE 15 15 50946 1 . THR 16 16 50946 1 . ASN 17 17 50946 1 . ALA 18 18 50946 1 . THR 19 19 50946 1 . LEU 20 20 50946 1 . ASP 21 21 50946 1 . ARG 22 22 50946 1 . ILE 23 23 50946 1 . THR 24 24 50946 1 . GLY 25 25 50946 1 . LYS 26 26 50946 1 . TRP 27 27 50946 1 . PHE 28 28 50946 1 . TYR 29 29 50946 1 . ILE 30 30 50946 1 . ALA 31 31 50946 1 . SER 32 32 50946 1 . ALA 33 33 50946 1 . PHE 34 34 50946 1 . ARG 35 35 50946 1 . ASN 36 36 50946 1 . GLU 37 37 50946 1 . GLU 38 38 50946 1 . TYR 39 39 50946 1 . ASN 40 40 50946 1 . LYS 41 41 50946 1 . SER 42 42 50946 1 . VAL 43 43 50946 1 . GLN 44 44 50946 1 . GLU 45 45 50946 1 . ILE 46 46 50946 1 . GLN 47 47 50946 1 . ALA 48 48 50946 1 . THR 49 49 50946 1 . PHE 50 50 50946 1 . PHE 51 51 50946 1 . TYR 52 52 50946 1 . PHE 53 53 50946 1 . THR 54 54 50946 1 . PRO 55 55 50946 1 . ASN 56 56 50946 1 . LYS 57 57 50946 1 . THR 58 58 50946 1 . GLU 59 59 50946 1 . ASP 60 60 50946 1 . THR 61 61 50946 1 . ILE 62 62 50946 1 . PHE 63 63 50946 1 . LEU 64 64 50946 1 . ARG 65 65 50946 1 . GLU 66 66 50946 1 . TYR 67 67 50946 1 . GLN 68 68 50946 1 . THR 69 69 50946 1 . ARG 70 70 50946 1 . GLN 71 71 50946 1 . ASN 72 72 50946 1 . GLN 73 73 50946 1 . CYS 74 74 50946 1 . PHE 75 75 50946 1 . TYR 76 76 50946 1 . ASN 77 77 50946 1 . SER 78 78 50946 1 . SER 79 79 50946 1 . TYR 80 80 50946 1 . LEU 81 81 50946 1 . ASN 82 82 50946 1 . VAL 83 83 50946 1 . GLN 84 84 50946 1 . ARG 85 85 50946 1 . GLU 86 86 50946 1 . ASN 87 87 50946 1 . GLY 88 88 50946 1 . THR 89 89 50946 1 . VAL 90 90 50946 1 . SER 91 91 50946 1 . ARG 92 92 50946 1 . TYR 93 93 50946 1 . GLU 94 94 50946 1 . GLY 95 95 50946 1 . GLY 96 96 50946 1 . ARG 97 97 50946 1 . GLU 98 98 50946 1 . HIS 99 99 50946 1 . VAL 100 100 50946 1 . ALA 101 101 50946 1 . HIS 102 102 50946 1 . LEU 103 103 50946 1 . LEU 104 104 50946 1 . PHE 105 105 50946 1 . LEU 106 106 50946 1 . ARG 107 107 50946 1 . ASP 108 108 50946 1 . THR 109 109 50946 1 . LYS 110 110 50946 1 . THR 111 111 50946 1 . LEU 112 112 50946 1 . MET 113 113 50946 1 . PHE 114 114 50946 1 . GLY 115 115 50946 1 . SER 116 116 50946 1 . TYR 117 117 50946 1 . LEU 118 118 50946 1 . ASP 119 119 50946 1 . ASP 120 120 50946 1 . GLU 121 121 50946 1 . LYS 122 122 50946 1 . ASN 123 123 50946 1 . TRP 124 124 50946 1 . GLY 125 125 50946 1 . LEU 126 126 50946 1 . SER 127 127 50946 1 . PHE 128 128 50946 1 . TYR 129 129 50946 1 . ALA 130 130 50946 1 . ASP 131 131 50946 1 . LYS 132 132 50946 1 . PRO 133 133 50946 1 . GLU 134 134 50946 1 . THR 135 135 50946 1 . THR 136 136 50946 1 . LYS 137 137 50946 1 . GLU 138 138 50946 1 . GLN 139 139 50946 1 . LEU 140 140 50946 1 . GLY 141 141 50946 1 . GLU 142 142 50946 1 . PHE 143 143 50946 1 . TYR 144 144 50946 1 . GLU 145 145 50946 1 . ALA 146 146 50946 1 . LEU 147 147 50946 1 . ASP 148 148 50946 1 . CYS 149 149 50946 1 . LEU 150 150 50946 1 . ARG 151 151 50946 1 . ILE 152 152 50946 1 . PRO 153 153 50946 1 . ARG 154 154 50946 1 . SER 155 155 50946 1 . ASP 156 156 50946 1 . VAL 157 157 50946 1 . MET 158 158 50946 1 . TYR 159 159 50946 1 . THR 160 160 50946 1 . ASP 161 161 50946 1 . TRP 162 162 50946 1 . LYS 163 163 50946 1 . LYS 164 164 50946 1 . ASP 165 165 50946 1 . LYS 166 166 50946 1 . CYS 167 167 50946 1 . GLU 168 168 50946 1 . PRO 169 169 50946 1 . LEU 170 170 50946 1 . GLU 171 171 50946 1 . LYS 172 172 50946 1 . GLN 173 173 50946 1 . HIS 174 174 50946 1 stop_ save_ save_entity_UCN _Entity.Sf_category entity _Entity.Sf_framecode entity_UCN _Entity.Entry_ID 50946 _Entity.ID 2 _Entity.BMRB_code UCN _Entity.Name entity_UCN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID UCN _Entity.Nonpolymer_comp_label $chem_comp_UCN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 482.530 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 7-HYDROXYSTAUROSPORINE BMRB 50946 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 7-HYDROXYSTAUROSPORINE BMRB 50946 2 UCN 'Three letter code' 50946 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 UCN $chem_comp_UCN 50946 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 50946 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . A . . . . . . . . . . . 50946 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 50946 _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 . . pOPINF . . . 50946 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UCN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UCN _Chem_comp.Entry_ID 50946 _Chem_comp.ID UCN _Chem_comp.Provenance PDB _Chem_comp.Name 7-HYDROXYSTAUROSPORINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code UCN _Chem_comp.PDB_code UCN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code UCN _Chem_comp.Number_atoms_all 62 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H26 N4 O4' _Chem_comp.Formula_weight 482.530 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1NVQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8O)NC)OC SMILES 'OpenEye OEToolkits' 1.5.0 50946 UCN CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35 SMILES_CANONICAL CACTVS 3.341 50946 UCN CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6[CH](O)NC(=O)c6c7c8ccccc8n2c7c35 SMILES CACTVS 3.341 50946 UCN C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@@H]8O)NC)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50946 UCN ; InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 ; InChI InChI 1.03 50946 UCN O=C5NC(O)c4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C SMILES ACDLabs 10.04 50946 UCN PBCZSGKMGDDXIJ-HQCWYSJUSA-N InChIKey InChI 1.03 50946 UCN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (5S,6R,7R,9R,16R)-16-hydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one ; 'SYSTEMATIC NAME' ACDLabs 10.04 50946 UCN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O37 O37 O37 O37 . O . . N 0 . . . 1 N N . . . . 8.270 . 9.954 . 17.291 . 4.352 1.275 0.401 1 . 50946 UCN C9 C9 C9 C9 . C . . R 0 . . . 1 N N . . . . 7.763 . 9.310 . 18.455 . 3.881 0.092 1.050 2 . 50946 UCN N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 6.918 . 10.194 . 19.227 . 3.990 0.236 2.506 3 . 50946 UCN C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 5.627 . 9.848 . 19.364 . 2.761 0.136 3.039 4 . 50946 UCN O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 4.747 . 10.448 . 19.963 . 2.512 0.212 4.227 5 . 50946 UCN C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 5.533 . 8.565 . 18.603 . 1.759 -0.079 1.984 6 . 50946 UCN C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 4.305 . 7.717 . 18.409 . 0.354 -0.240 2.034 7 . 50946 UCN C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 2.946 . 7.762 . 18.797 . -0.642 -0.242 3.100 8 . 50946 UCN C20 C20 C20 C20 . C . . N 0 . . . 1 Y N . . . . 2.310 . 6.590 . 18.227 . -1.898 -0.454 2.484 9 . 50946 UCN C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 0.910 . 6.314 . 18.417 . -3.063 -0.506 3.248 10 . 50946 UCN C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 0.161 . 7.221 . 19.181 . -2.927 -0.342 4.617 11 . 50946 UCN C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 0.789 . 8.386 . 19.751 . -1.698 -0.136 5.218 12 . 50946 UCN C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 2.138 . 8.636 . 19.557 . -0.526 -0.080 4.482 13 . 50946 UCN N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 3.249 . 5.875 . 17.538 . -1.668 -0.608 1.118 14 . 50946 UCN C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 4.522 . 6.531 . 17.606 . -0.354 -0.448 0.851 15 . 50946 UCN C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 5.757 . 6.217 . 17.061 . 0.315 -0.479 -0.376 16 . 50946 UCN N2 N2 N2 N2 . N . . N 0 . . . 1 Y N . . . . 6.214 . 5.132 . 16.220 . -0.181 -0.662 -1.657 17 . 50946 UCN C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 7.606 . 5.281 . 15.927 . 0.858 -0.591 -2.553 18 . 50946 UCN C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 8.040 . 6.496 . 16.593 . 2.061 -0.376 -1.842 19 . 50946 UCN C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 9.388 . 6.894 . 16.462 . 3.286 -0.268 -2.499 20 . 50946 UCN C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 10.317 . 6.157 . 15.716 . 3.267 -0.379 -3.880 21 . 50946 UCN C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 9.852 . 4.952 . 15.062 . 2.091 -0.586 -4.578 22 . 50946 UCN C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 8.530 . 4.544 . 15.175 . 0.865 -0.698 -3.943 23 . 50946 UCN C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 6.929 . 7.070 . 17.276 . 1.706 -0.303 -0.424 24 . 50946 UCN C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 6.718 . 8.250 . 18.083 . 2.415 -0.111 0.756 25 . 50946 UCN C21 C21 C21 C21 . C . . S 0 . . . 1 N N . . . . 5.203 . 4.073 . 15.786 . -1.588 -0.903 -1.965 26 . 50946 UCN O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 4.303 . 3.848 . 16.855 . -2.283 -1.598 -0.969 27 . 50946 UCN C25 C25 C25 C25 . C . . R 0 . . . 1 N N . . . . 3.038 . 4.487 . 17.064 . -2.716 -0.850 0.130 28 . 50946 UCN C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 2.252 . 4.557 . 15.695 . -3.438 0.435 -0.236 29 . 50946 UCN C23 C23 C23 C23 . C . . R 0 . . . 1 N N . . . . 3.044 . 3.921 . 14.517 . -2.575 1.246 -1.210 30 . 50946 UCN N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 2.178 . 4.169 . 13.217 . -1.309 1.617 -0.564 31 . 50946 UCN C28 C28 C28 C28 . C . . N 0 . . . 1 N N . . . . 2.823 . 3.540 . 12.017 . -1.527 2.923 0.071 32 . 50946 UCN C22 C22 C22 C22 . C . . R 0 . . . 1 N N . . . . 4.498 . 4.521 . 14.421 . -2.295 0.361 -2.432 33 . 50946 UCN O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 4.343 . 5.966 . 14.377 . -1.443 1.082 -3.324 34 . 50946 UCN C27 C27 C27 C27 . C . . N 0 . . . 1 N N . . . . 5.175 . 6.571 . 13.399 . -2.294 1.779 -4.235 35 . 50946 UCN C26 C26 C26 C26 . C . . N 0 . . . 1 N N . . . . 5.859 . 2.714 . 15.565 . -1.590 -1.821 -3.189 36 . 50946 UCN H37 H37 H37 H37 . H . . N 0 . . . 1 N N . . . . 8.825 . 9.373 . 16.783 . 5.290 1.359 0.620 37 . 50946 UCN H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 8.672 . 8.937 . 18.981 . 4.454 -0.772 0.715 38 . 50946 UCN HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 7.230 . 11.056 . 19.672 . 4.812 0.380 3.001 39 . 50946 UCN H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 0.420 . 5.424 . 17.985 . -4.029 -0.666 2.793 40 . 50946 UCN H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -0.912 . 7.019 . 19.332 . -3.811 -0.377 5.236 41 . 50946 UCN H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 0.218 . 9.110 . 20.355 . -1.651 -0.017 6.290 42 . 50946 UCN H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 2.573 . 9.541 . 20.012 . 0.430 0.081 4.955 43 . 50946 UCN H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 9.728 . 7.816 . 16.961 . 4.206 -0.107 -1.958 44 . 50946 UCN H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 11.360 . 6.507 . 15.647 . 4.195 -0.301 -4.427 45 . 50946 UCN H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 10.527 . 4.323 . 14.457 . 2.130 -0.664 -5.655 46 . 50946 UCN H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 8.209 . 3.622 . 14.660 . -0.044 -0.862 -4.500 47 . 50946 UCN H25 H25 H25 H25 . H . . N 0 . . . 1 N N . . . . 2.461 . 3.903 . 17.819 . -3.457 -1.469 0.635 48 . 50946 UCN H241 H241 H241 1H24 . H . . N 0 . . . 0 N N . . . . 1.239 . 4.099 . 15.790 . -3.617 1.022 0.665 49 . 50946 UCN H242 H242 H242 2H24 . H . . N 0 . . . 0 N N . . . . 1.953 . 5.604 . 15.457 . -4.391 0.195 -0.708 50 . 50946 UCN H23 H23 H23 H23 . H . . N 0 . . . 1 N N . . . . 3.199 . 2.826 . 14.662 . -3.110 2.144 -1.519 51 . 50946 UCN HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 N N . . . . 1.994 . 5.161 . 13.069 . -0.638 1.763 -1.303 52 . 50946 UCN H281 H281 H281 1H28 . H . . N 0 . . . 0 N N . . . . 2.212 . 3.714 . 11.100 . -0.611 3.244 0.567 53 . 50946 UCN H282 H282 H282 2H28 . H . . N 0 . . . 0 N N . . . . 3.874 . 3.887 . 11.884 . -1.804 3.655 -0.687 54 . 50946 UCN H283 H283 H283 3H28 . H . . N 0 . . . 0 N N . . . . 3.023 . 2.455 . 12.178 . -2.328 2.841 0.806 55 . 50946 UCN H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 5.087 . 4.187 . 13.535 . -3.218 0.093 -2.947 56 . 50946 UCN H271 H271 H271 1H27 . H . . N 0 . . . 0 N N . . . . 5.056 . 7.679 . 13.365 . -1.686 2.347 -4.940 57 . 50946 UCN H272 H272 H272 2H27 . H . . N 0 . . . 0 N N . . . . 6.242 . 6.286 . 13.548 . -2.908 1.063 -4.781 58 . 50946 UCN H273 H273 H273 3H27 . H . . N 0 . . . 0 N N . . . . 5.007 . 6.118 . 12.393 . -2.939 2.462 -3.680 59 . 50946 UCN H261 H261 H261 1H26 . H . . N 0 . . . 0 N N . . . . 5.120 . 1.940 . 15.248 . -0.774 -2.539 -3.105 60 . 50946 UCN H262 H262 H262 2H26 . H . . N 0 . . . 0 N N . . . . 6.705 . 2.785 . 14.842 . -2.539 -2.354 -3.242 61 . 50946 UCN H263 H263 H263 3H26 . H . . N 0 . . . 0 N N . . . . 6.425 . 2.386 . 16.467 . -1.457 -1.224 -4.091 62 . 50946 UCN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O37 C9 N N 1 . 50946 UCN 2 . SING O37 H37 N N 2 . 50946 UCN 3 . SING C9 N1 N N 3 . 50946 UCN 4 . SING C9 C10 N N 4 . 50946 UCN 5 . SING C9 H9 N N 5 . 50946 UCN 6 . SING N1 C8 N N 6 . 50946 UCN 7 . SING N1 HN1 N N 7 . 50946 UCN 8 . DOUB C8 O5 N N 8 . 50946 UCN 9 . SING C8 C7 N N 9 . 50946 UCN 10 . DOUB C7 C6 Y N 10 . 50946 UCN 11 . SING C7 C10 Y N 11 . 50946 UCN 12 . SING C6 C5 Y N 12 . 50946 UCN 13 . SING C6 C19 Y N 13 . 50946 UCN 14 . DOUB C5 C20 Y N 14 . 50946 UCN 15 . SING C5 C4 Y N 15 . 50946 UCN 16 . SING C20 C1 Y N 16 . 50946 UCN 17 . SING C20 N3 Y N 17 . 50946 UCN 18 . DOUB C1 C2 Y N 18 . 50946 UCN 19 . SING C1 H1 N N 19 . 50946 UCN 20 . SING C2 C3 Y N 20 . 50946 UCN 21 . SING C2 H2 N N 21 . 50946 UCN 22 . DOUB C3 C4 Y N 22 . 50946 UCN 23 . SING C3 H3 N N 23 . 50946 UCN 24 . SING C4 H4 N N 24 . 50946 UCN 25 . SING N3 C19 Y N 25 . 50946 UCN 26 . SING N3 C25 N N 26 . 50946 UCN 27 . DOUB C19 C18 Y N 27 . 50946 UCN 28 . SING C18 N2 Y N 28 . 50946 UCN 29 . SING C18 C11 Y N 29 . 50946 UCN 30 . SING N2 C17 Y N 30 . 50946 UCN 31 . SING N2 C21 N N 31 . 50946 UCN 32 . DOUB C17 C12 Y N 32 . 50946 UCN 33 . SING C17 C16 Y N 33 . 50946 UCN 34 . SING C12 C13 Y N 34 . 50946 UCN 35 . SING C12 C11 Y N 35 . 50946 UCN 36 . DOUB C13 C14 Y N 36 . 50946 UCN 37 . SING C13 H13 N N 37 . 50946 UCN 38 . SING C14 C15 Y N 38 . 50946 UCN 39 . SING C14 H14 N N 39 . 50946 UCN 40 . DOUB C15 C16 Y N 40 . 50946 UCN 41 . SING C15 H15 N N 41 . 50946 UCN 42 . SING C16 H16 N N 42 . 50946 UCN 43 . DOUB C11 C10 Y N 43 . 50946 UCN 44 . SING C21 O4 N N 44 . 50946 UCN 45 . SING C21 C22 N N 45 . 50946 UCN 46 . SING C21 C26 N N 46 . 50946 UCN 47 . SING O4 C25 N N 47 . 50946 UCN 48 . SING C25 C24 N N 48 . 50946 UCN 49 . SING C25 H25 N N 49 . 50946 UCN 50 . SING C24 C23 N N 50 . 50946 UCN 51 . SING C24 H241 N N 51 . 50946 UCN 52 . SING C24 H242 N N 52 . 50946 UCN 53 . SING C23 N4 N N 53 . 50946 UCN 54 . SING C23 C22 N N 54 . 50946 UCN 55 . SING C23 H23 N N 55 . 50946 UCN 56 . SING N4 C28 N N 56 . 50946 UCN 57 . SING N4 HN4 N N 57 . 50946 UCN 58 . SING C28 H281 N N 58 . 50946 UCN 59 . SING C28 H282 N N 59 . 50946 UCN 60 . SING C28 H283 N N 60 . 50946 UCN 61 . SING C22 O6 N N 61 . 50946 UCN 62 . SING C22 H22 N N 62 . 50946 UCN 63 . SING O6 C27 N N 63 . 50946 UCN 64 . SING C27 H271 N N 64 . 50946 UCN 65 . SING C27 H272 N N 65 . 50946 UCN 66 . SING C27 H273 N N 66 . 50946 UCN 67 . SING C26 H261 N N 67 . 50946 UCN 68 . SING C26 H262 N N 68 . 50946 UCN 69 . SING C26 H263 N N 69 . 50946 UCN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50946 _Sample.ID 1 _Sample.Name '15N sample' _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 'Alpha-1-acid Glycoprotein' '[U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50946 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50946 1 3 7-Hydroxystaurosporine 'natural abundance' . . . . . . 2 . . mM . . . . 50946 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50946 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50946 _Sample.ID 2 _Sample.Name '15N13C sample' _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 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50946 2 2 7-Hydroxystaurosporine 'natural abundance' . . . . . . 2 . . mM . . . . 50946 2 3 'Alpha-1-acid Glycoprotein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50946 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50946 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50946 _Sample_condition_list.ID 1 _Sample_condition_list.Name '15N sample' _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' 110 . mM 50946 1 pH 6.5 . pH 50946 1 pressure 1 . atm 50946 1 temperature 298 . K 50946 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50946 _Sample_condition_list.ID 2 _Sample_condition_list.Name '15N13C sample' _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' 110 . mM 50946 2 pH 6.5 . pH 50946 2 pressure 1 . atm 50946 2 temperature 298 . K 50946 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50946 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50946 1 'data analysis' . 50946 1 'peak picking' . 50946 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50946 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50946 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50946 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50946 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 50946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Ascend _NMR_spectrometer.Details '1.7mm micro-cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50946 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 3 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 4 '2D 1H-15N TROSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 7 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 8 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 9 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 10 '3D C(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 11 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 12 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 15 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 16 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 17 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 18 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 19 '3D HN(CO)CACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 20 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 1 21 '3D HNHA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50946 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 50946 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 50946 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50946 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 50946 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 50946 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name orm2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 50946 1 3 '2D 1H-15N TROSY' . . . 50946 1 5 '2D 1H-13C HSQC' . . . 50946 1 6 '3D CBCA(CO)NH' . . . 50946 1 7 '3D HNCA' . . . 50946 1 8 '3D HN(CO)CA' . . . 50946 1 9 '3D HN(CA)CO' . . . 50946 1 10 '3D C(CO)NH' . . . 50946 1 12 '3D HNCACB' . . . 50946 1 19 '3D HN(CO)CACB' . . . 50946 1 21 '3D HNHA' . . . 50946 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 . . 50946 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 2 2 PRO CA C 13 62.898 0.000 . 1 . . . . . 2 PRO CA . 50946 1 2 . 1 . 1 2 2 PRO CB C 13 32.277 0.077 . 1 . . . . . 2 PRO CB . 50946 1 3 . 1 . 1 3 3 GLN H H 1 8.543 0.007 . 1 . . . . . 3 GLN H . 50946 1 4 . 1 . 1 3 3 GLN HA H 1 4.262 0.001 . 1 . . . . . 3 GLN HA . 50946 1 5 . 1 . 1 3 3 GLN HB2 H 1 1.914 0.003 . 2 . . . . . 3 GLN HB2 . 50946 1 6 . 1 . 1 3 3 GLN HB3 H 1 1.986 0.007 . 2 . . . . . 3 GLN HB3 . 50946 1 7 . 1 . 1 3 3 GLN HG2 H 1 2.297 0.002 . 1 . . . . . 3 GLN HG2 . 50946 1 8 . 1 . 1 3 3 GLN C C 13 175.636 0.012 . 1 . . . . . 3 GLN C . 50946 1 9 . 1 . 1 3 3 GLN CA C 13 55.860 0.044 . 1 . . . . . 3 GLN CA . 50946 1 10 . 1 . 1 3 3 GLN CB C 13 29.617 0.033 . 1 . . . . . 3 GLN CB . 50946 1 11 . 1 . 1 3 3 GLN CG C 13 33.585 0.000 . 1 . . . . . 3 GLN CG . 50946 1 12 . 1 . 1 3 3 GLN N N 15 122.002 0.081 . 1 . . . . . 3 GLN N . 50946 1 13 . 1 . 1 4 4 ILE H H 1 8.161 0.008 . 1 . . . . . 4 ILE H . 50946 1 14 . 1 . 1 4 4 ILE HA H 1 4.432 0.008 . 1 . . . . . 4 ILE HA . 50946 1 15 . 1 . 1 4 4 ILE HB H 1 1.813 0.003 . 1 . . . . . 4 ILE HB . 50946 1 16 . 1 . 1 4 4 ILE HG12 H 1 1.093 0.002 . 2 . . . . . 4 ILE HG12 . 50946 1 17 . 1 . 1 4 4 ILE HG13 H 1 1.415 0.005 . 2 . . . . . 4 ILE HG13 . 50946 1 18 . 1 . 1 4 4 ILE HG21 H 1 0.881 0.004 . 1 . . . . . 4 ILE HG21 . 50946 1 19 . 1 . 1 4 4 ILE HG22 H 1 0.881 0.004 . 1 . . . . . 4 ILE HG22 . 50946 1 20 . 1 . 1 4 4 ILE HG23 H 1 0.881 0.004 . 1 . . . . . 4 ILE HG23 . 50946 1 21 . 1 . 1 4 4 ILE HD11 H 1 0.777 0.001 . 1 . . . . . 4 ILE HD11 . 50946 1 22 . 1 . 1 4 4 ILE HD12 H 1 0.777 0.001 . 1 . . . . . 4 ILE HD12 . 50946 1 23 . 1 . 1 4 4 ILE HD13 H 1 0.777 0.001 . 1 . . . . . 4 ILE HD13 . 50946 1 24 . 1 . 1 4 4 ILE C C 13 174.472 0.000 . 1 . . . . . 4 ILE C . 50946 1 25 . 1 . 1 4 4 ILE CA C 13 58.613 0.093 . 1 . . . . . 4 ILE CA . 50946 1 26 . 1 . 1 4 4 ILE CB C 13 38.574 0.068 . 1 . . . . . 4 ILE CB . 50946 1 27 . 1 . 1 4 4 ILE CG1 C 13 26.821 0.117 . 1 . . . . . 4 ILE CG1 . 50946 1 28 . 1 . 1 4 4 ILE CG2 C 13 17.246 0.003 . 1 . . . . . 4 ILE CG2 . 50946 1 29 . 1 . 1 4 4 ILE CD1 C 13 12.851 0.000 . 1 . . . . . 4 ILE CD1 . 50946 1 30 . 1 . 1 4 4 ILE N N 15 124.566 0.059 . 1 . . . . . 4 ILE N . 50946 1 31 . 1 . 1 5 5 PRO C C 13 176.887 0.017 . 1 . . . . . 5 PRO C . 50946 1 32 . 1 . 1 5 5 PRO CA C 13 63.310 0.034 . 1 . . . . . 5 PRO CA . 50946 1 33 . 1 . 1 5 5 PRO CB C 13 32.191 0.000 . 1 . . . . . 5 PRO CB . 50946 1 34 . 1 . 1 5 5 PRO CG C 13 27.252 0.000 . 1 . . . . . 5 PRO CG . 50946 1 35 . 1 . 1 6 6 LEU H H 1 8.269 0.009 . 1 . . . . . 6 LEU H . 50946 1 36 . 1 . 1 6 6 LEU HA H 1 4.177 0.003 . 1 . . . . . 6 LEU HA . 50946 1 37 . 1 . 1 6 6 LEU HB2 H 1 1.509 0.000 . 2 . . . . . 6 LEU HB2 . 50946 1 38 . 1 . 1 6 6 LEU HB3 H 1 1.579 0.000 . 2 . . . . . 6 LEU HB3 . 50946 1 39 . 1 . 1 6 6 LEU HG H 1 1.635 0.003 . 1 . . . . . 6 LEU HG . 50946 1 40 . 1 . 1 6 6 LEU HD11 H 1 0.858 0.000 . 1 . . . . . 6 LEU HD11 . 50946 1 41 . 1 . 1 6 6 LEU HD12 H 1 0.858 0.000 . 1 . . . . . 6 LEU HD12 . 50946 1 42 . 1 . 1 6 6 LEU HD13 H 1 0.858 0.000 . 1 . . . . . 6 LEU HD13 . 50946 1 43 . 1 . 1 6 6 LEU C C 13 178.002 0.009 . 1 . . . . . 6 LEU C . 50946 1 44 . 1 . 1 6 6 LEU CA C 13 55.974 0.023 . 1 . . . . . 6 LEU CA . 50946 1 45 . 1 . 1 6 6 LEU CB C 13 42.263 0.039 . 1 . . . . . 6 LEU CB . 50946 1 46 . 1 . 1 6 6 LEU CG C 13 27.312 0.053 . 1 . . . . . 6 LEU CG . 50946 1 47 . 1 . 1 6 6 LEU N N 15 122.589 0.066 . 1 . . . . . 6 LEU N . 50946 1 48 . 1 . 1 7 7 CYS H H 1 8.338 0.010 . 1 . . . . . 7 CYS H . 50946 1 49 . 1 . 1 7 7 CYS HA H 1 4.429 0.017 . 1 . . . . . 7 CYS HA . 50946 1 50 . 1 . 1 7 7 CYS HB2 H 1 2.946 0.014 . 2 . . . . . 7 CYS HB2 . 50946 1 51 . 1 . 1 7 7 CYS HB3 H 1 3.216 0.012 . 2 . . . . . 7 CYS HB3 . 50946 1 52 . 1 . 1 7 7 CYS CA C 13 55.601 0.000 . 1 . . . . . 7 CYS CA . 50946 1 53 . 1 . 1 7 7 CYS CB C 13 39.607 0.056 . 1 . . . . . 7 CYS CB . 50946 1 54 . 1 . 1 7 7 CYS N N 15 116.456 0.171 . 1 . . . . . 7 CYS N . 50946 1 55 . 1 . 1 8 8 ALA H H 1 8.129 0.004 . 1 . . . . . 8 ALA H . 50946 1 56 . 1 . 1 8 8 ALA HA H 1 4.433 0.000 . 1 . . . . . 8 ALA HA . 50946 1 57 . 1 . 1 8 8 ALA HB1 H 1 1.358 0.000 . 1 . . . . . 8 ALA HB1 . 50946 1 58 . 1 . 1 8 8 ALA HB2 H 1 1.358 0.000 . 1 . . . . . 8 ALA HB2 . 50946 1 59 . 1 . 1 8 8 ALA HB3 H 1 1.358 0.000 . 1 . . . . . 8 ALA HB3 . 50946 1 60 . 1 . 1 8 8 ALA C C 13 178.192 0.000 . 1 . . . . . 8 ALA C . 50946 1 61 . 1 . 1 8 8 ALA CA C 13 54.882 0.033 . 1 . . . . . 8 ALA CA . 50946 1 62 . 1 . 1 8 8 ALA CB C 13 18.675 0.039 . 1 . . . . . 8 ALA CB . 50946 1 63 . 1 . 1 8 8 ALA N N 15 125.347 0.114 . 1 . . . . . 8 ALA N . 50946 1 64 . 1 . 1 9 9 ASN H H 1 8.416 0.010 . 1 . . . . . 9 ASN H . 50946 1 65 . 1 . 1 9 9 ASN HA H 1 4.581 0.000 . 1 . . . . . 9 ASN HA . 50946 1 66 . 1 . 1 9 9 ASN HB2 H 1 2.925 0.009 . 1 . . . . . 9 ASN HB2 . 50946 1 67 . 1 . 1 9 9 ASN C C 13 174.752 0.000 . 1 . . . . . 9 ASN C . 50946 1 68 . 1 . 1 9 9 ASN CA C 13 53.935 0.019 . 1 . . . . . 9 ASN CA . 50946 1 69 . 1 . 1 9 9 ASN CB C 13 36.943 0.093 . 1 . . . . . 9 ASN CB . 50946 1 70 . 1 . 1 9 9 ASN N N 15 113.748 0.029 . 1 . . . . . 9 ASN N . 50946 1 71 . 1 . 1 10 10 LEU H H 1 7.289 0.013 . 1 . . . . . 10 LEU H . 50946 1 72 . 1 . 1 10 10 LEU HA H 1 4.307 0.006 . 1 . . . . . 10 LEU HA . 50946 1 73 . 1 . 1 10 10 LEU HB2 H 1 1.534 0.006 . 2 . . . . . 10 LEU HB2 . 50946 1 74 . 1 . 1 10 10 LEU HB3 H 1 1.577 0.000 . 2 . . . . . 10 LEU HB3 . 50946 1 75 . 1 . 1 10 10 LEU HG H 1 1.438 0.008 . 1 . . . . . 10 LEU HG . 50946 1 76 . 1 . 1 10 10 LEU HD11 H 1 0.603 0.005 . 2 . . . . . 10 LEU HD11 . 50946 1 77 . 1 . 1 10 10 LEU HD12 H 1 0.603 0.005 . 2 . . . . . 10 LEU HD12 . 50946 1 78 . 1 . 1 10 10 LEU HD13 H 1 0.603 0.005 . 2 . . . . . 10 LEU HD13 . 50946 1 79 . 1 . 1 10 10 LEU HD21 H 1 0.698 0.001 . 2 . . . . . 10 LEU HD21 . 50946 1 80 . 1 . 1 10 10 LEU HD22 H 1 0.698 0.001 . 2 . . . . . 10 LEU HD22 . 50946 1 81 . 1 . 1 10 10 LEU HD23 H 1 0.698 0.001 . 2 . . . . . 10 LEU HD23 . 50946 1 82 . 1 . 1 10 10 LEU C C 13 174.673 0.000 . 1 . . . . . 10 LEU C . 50946 1 83 . 1 . 1 10 10 LEU CA C 13 54.024 0.079 . 1 . . . . . 10 LEU CA . 50946 1 84 . 1 . 1 10 10 LEU CB C 13 40.974 0.033 . 1 . . . . . 10 LEU CB . 50946 1 85 . 1 . 1 10 10 LEU CG C 13 27.504 0.111 . 1 . . . . . 10 LEU CG . 50946 1 86 . 1 . 1 10 10 LEU CD1 C 13 26.130 0.033 . 2 . . . . . 10 LEU CD1 . 50946 1 87 . 1 . 1 10 10 LEU CD2 C 13 24.550 0.000 . 2 . . . . . 10 LEU CD2 . 50946 1 88 . 1 . 1 10 10 LEU N N 15 120.632 0.068 . 1 . . . . . 10 LEU N . 50946 1 89 . 1 . 1 11 11 VAL H H 1 6.915 0.014 . 1 . . . . . 11 VAL H . 50946 1 90 . 1 . 1 11 11 VAL HA H 1 4.172 0.002 . 1 . . . . . 11 VAL HA . 50946 1 91 . 1 . 1 11 11 VAL HB H 1 1.992 0.002 . 1 . . . . . 11 VAL HB . 50946 1 92 . 1 . 1 11 11 VAL HG11 H 1 0.857 0.006 . 2 . . . . . 11 VAL HG11 . 50946 1 93 . 1 . 1 11 11 VAL HG12 H 1 0.857 0.006 . 2 . . . . . 11 VAL HG12 . 50946 1 94 . 1 . 1 11 11 VAL HG13 H 1 0.857 0.006 . 2 . . . . . 11 VAL HG13 . 50946 1 95 . 1 . 1 11 11 VAL HG21 H 1 0.906 0.005 . 2 . . . . . 11 VAL HG21 . 50946 1 96 . 1 . 1 11 11 VAL HG22 H 1 0.906 0.005 . 2 . . . . . 11 VAL HG22 . 50946 1 97 . 1 . 1 11 11 VAL HG23 H 1 0.906 0.005 . 2 . . . . . 11 VAL HG23 . 50946 1 98 . 1 . 1 11 11 VAL C C 13 173.253 0.000 . 1 . . . . . 11 VAL C . 50946 1 99 . 1 . 1 11 11 VAL CA C 13 59.448 0.000 . 1 . . . . . 11 VAL CA . 50946 1 100 . 1 . 1 11 11 VAL CB C 13 32.942 0.036 . 1 . . . . . 11 VAL CB . 50946 1 101 . 1 . 1 11 11 VAL CG1 C 13 20.900 0.076 . 2 . . . . . 11 VAL CG1 . 50946 1 102 . 1 . 1 11 11 VAL CG2 C 13 20.908 0.000 . 2 . . . . . 11 VAL CG2 . 50946 1 103 . 1 . 1 11 11 VAL N N 15 119.285 0.141 . 1 . . . . . 11 VAL N . 50946 1 104 . 1 . 1 12 12 PRO C C 13 175.490 0.000 . 1 . . . . . 12 PRO C . 50946 1 105 . 1 . 1 12 12 PRO CA C 13 63.071 0.000 . 1 . . . . . 12 PRO CA . 50946 1 106 . 1 . 1 12 12 PRO CB C 13 33.751 0.000 . 1 . . . . . 12 PRO CB . 50946 1 107 . 1 . 1 13 13 VAL H H 1 8.689 0.024 . 1 . . . . . 13 VAL H . 50946 1 108 . 1 . 1 13 13 VAL CA C 13 58.487 0.000 . 1 . . . . . 13 VAL CA . 50946 1 109 . 1 . 1 13 13 VAL CB C 13 29.397 0.000 . 1 . . . . . 13 VAL CB . 50946 1 110 . 1 . 1 13 13 VAL N N 15 122.801 0.095 . 1 . . . . . 13 VAL N . 50946 1 111 . 1 . 1 14 14 PRO C C 13 177.318 0.000 . 1 . . . . . 14 PRO C . 50946 1 112 . 1 . 1 14 14 PRO CA C 13 62.640 0.040 . 1 . . . . . 14 PRO CA . 50946 1 113 . 1 . 1 14 14 PRO CB C 13 31.988 0.000 . 1 . . . . . 14 PRO CB . 50946 1 114 . 1 . 1 15 15 ILE H H 1 9.222 0.015 . 1 . . . . . 15 ILE H . 50946 1 115 . 1 . 1 15 15 ILE C C 13 175.534 0.000 . 1 . . . . . 15 ILE C . 50946 1 116 . 1 . 1 15 15 ILE CA C 13 61.687 0.000 . 1 . . . . . 15 ILE CA . 50946 1 117 . 1 . 1 15 15 ILE N N 15 125.092 0.070 . 1 . . . . . 15 ILE N . 50946 1 118 . 1 . 1 16 16 THR H H 1 7.891 0.011 . 1 . . . . . 16 THR H . 50946 1 119 . 1 . 1 16 16 THR CA C 13 59.298 0.044 . 1 . . . . . 16 THR CA . 50946 1 120 . 1 . 1 16 16 THR CB C 13 72.116 0.039 . 1 . . . . . 16 THR CB . 50946 1 121 . 1 . 1 16 16 THR N N 15 117.472 0.140 . 1 . . . . . 16 THR N . 50946 1 122 . 1 . 1 17 17 ASN H H 1 9.265 0.006 . 1 . . . . . 17 ASN H . 50946 1 123 . 1 . 1 17 17 ASN HA H 1 4.690 0.000 . 1 . . . . . 17 ASN HA . 50946 1 124 . 1 . 1 17 17 ASN HB2 H 1 2.885 0.000 . 1 . . . . . 17 ASN HB2 . 50946 1 125 . 1 . 1 17 17 ASN CA C 13 56.543 0.000 . 1 . . . . . 17 ASN CA . 50946 1 126 . 1 . 1 17 17 ASN CB C 13 36.839 0.000 . 1 . . . . . 17 ASN CB . 50946 1 127 . 1 . 1 17 17 ASN N N 15 121.115 0.069 . 1 . . . . . 17 ASN N . 50946 1 128 . 1 . 1 18 18 ALA H H 1 8.055 0.018 . 1 . . . . . 18 ALA H . 50946 1 129 . 1 . 1 18 18 ALA HA H 1 4.249 0.000 . 1 . . . . . 18 ALA HA . 50946 1 130 . 1 . 1 18 18 ALA HB1 H 1 1.385 0.013 . 1 . . . . . 18 ALA HB1 . 50946 1 131 . 1 . 1 18 18 ALA HB2 H 1 1.385 0.013 . 1 . . . . . 18 ALA HB2 . 50946 1 132 . 1 . 1 18 18 ALA HB3 H 1 1.385 0.013 . 1 . . . . . 18 ALA HB3 . 50946 1 133 . 1 . 1 18 18 ALA C C 13 181.193 0.000 . 1 . . . . . 18 ALA C . 50946 1 134 . 1 . 1 18 18 ALA CA C 13 55.240 0.000 . 1 . . . . . 18 ALA CA . 50946 1 135 . 1 . 1 18 18 ALA CB C 13 17.829 0.002 . 1 . . . . . 18 ALA CB . 50946 1 136 . 1 . 1 18 18 ALA N N 15 122.862 0.070 . 1 . . . . . 18 ALA N . 50946 1 137 . 1 . 1 19 19 THR H H 1 7.765 0.005 . 1 . . . . . 19 THR H . 50946 1 138 . 1 . 1 19 19 THR HA H 1 3.712 0.007 . 1 . . . . . 19 THR HA . 50946 1 139 . 1 . 1 19 19 THR HB H 1 4.435 0.002 . 1 . . . . . 19 THR HB . 50946 1 140 . 1 . 1 19 19 THR HG21 H 1 1.356 0.004 . 1 . . . . . 19 THR HG21 . 50946 1 141 . 1 . 1 19 19 THR HG22 H 1 1.356 0.004 . 1 . . . . . 19 THR HG22 . 50946 1 142 . 1 . 1 19 19 THR HG23 H 1 1.356 0.004 . 1 . . . . . 19 THR HG23 . 50946 1 143 . 1 . 1 19 19 THR CA C 13 66.674 0.089 . 1 . . . . . 19 THR CA . 50946 1 144 . 1 . 1 19 19 THR CB C 13 68.019 0.012 . 1 . . . . . 19 THR CB . 50946 1 145 . 1 . 1 19 19 THR N N 15 119.186 0.103 . 1 . . . . . 19 THR N . 50946 1 146 . 1 . 1 20 20 LEU H H 1 7.785 0.014 . 1 . . . . . 20 LEU H . 50946 1 147 . 1 . 1 20 20 LEU HA H 1 4.258 0.000 . 1 . . . . . 20 LEU HA . 50946 1 148 . 1 . 1 20 20 LEU HB2 H 1 1.317 0.003 . 2 . . . . . 20 LEU HB2 . 50946 1 149 . 1 . 1 20 20 LEU HB3 H 1 1.396 0.003 . 2 . . . . . 20 LEU HB3 . 50946 1 150 . 1 . 1 20 20 LEU C C 13 179.219 0.000 . 1 . . . . . 20 LEU C . 50946 1 151 . 1 . 1 20 20 LEU CA C 13 57.567 0.000 . 1 . . . . . 20 LEU CA . 50946 1 152 . 1 . 1 20 20 LEU CB C 13 40.163 0.000 . 1 . . . . . 20 LEU CB . 50946 1 153 . 1 . 1 20 20 LEU N N 15 119.540 0.038 . 1 . . . . . 20 LEU N . 50946 1 154 . 1 . 1 21 21 ASP H H 1 8.237 0.006 . 1 . . . . . 21 ASP H . 50946 1 155 . 1 . 1 21 21 ASP HA H 1 4.411 0.003 . 1 . . . . . 21 ASP HA . 50946 1 156 . 1 . 1 21 21 ASP HB2 H 1 2.735 0.013 . 2 . . . . . 21 ASP HB2 . 50946 1 157 . 1 . 1 21 21 ASP HB3 H 1 2.824 0.008 . 2 . . . . . 21 ASP HB3 . 50946 1 158 . 1 . 1 21 21 ASP C C 13 178.927 0.010 . 1 . . . . . 21 ASP C . 50946 1 159 . 1 . 1 21 21 ASP CA C 13 58.308 0.054 . 1 . . . . . 21 ASP CA . 50946 1 160 . 1 . 1 21 21 ASP CB C 13 39.751 0.039 . 1 . . . . . 21 ASP CB . 50946 1 161 . 1 . 1 21 21 ASP N N 15 121.452 0.020 . 1 . . . . . 21 ASP N . 50946 1 162 . 1 . 1 22 22 ARG H H 1 7.899 0.002 . 1 . . . . . 22 ARG H . 50946 1 163 . 1 . 1 22 22 ARG HA H 1 4.224 0.000 . 1 . . . . . 22 ARG HA . 50946 1 164 . 1 . 1 22 22 ARG C C 13 177.496 0.011 . 1 . . . . . 22 ARG C . 50946 1 165 . 1 . 1 22 22 ARG CA C 13 59.113 0.000 . 1 . . . . . 22 ARG CA . 50946 1 166 . 1 . 1 22 22 ARG CB C 13 30.310 0.067 . 1 . . . . . 22 ARG CB . 50946 1 167 . 1 . 1 22 22 ARG N N 15 122.409 0.038 . 1 . . . . . 22 ARG N . 50946 1 168 . 1 . 1 23 23 ILE H H 1 7.525 0.013 . 1 . . . . . 23 ILE H . 50946 1 169 . 1 . 1 23 23 ILE HA H 1 5.003 0.006 . 1 . . . . . 23 ILE HA . 50946 1 170 . 1 . 1 23 23 ILE HB H 1 2.519 0.003 . 1 . . . . . 23 ILE HB . 50946 1 171 . 1 . 1 23 23 ILE HG12 H 1 1.481 0.008 . 2 . . . . . 23 ILE HG12 . 50946 1 172 . 1 . 1 23 23 ILE HG13 H 1 1.709 0.002 . 2 . . . . . 23 ILE HG13 . 50946 1 173 . 1 . 1 23 23 ILE HG21 H 1 1.110 0.006 . 1 . . . . . 23 ILE HG21 . 50946 1 174 . 1 . 1 23 23 ILE HG22 H 1 1.110 0.006 . 1 . . . . . 23 ILE HG22 . 50946 1 175 . 1 . 1 23 23 ILE HG23 H 1 1.110 0.006 . 1 . . . . . 23 ILE HG23 . 50946 1 176 . 1 . 1 23 23 ILE HD11 H 1 0.634 0.008 . 1 . . . . . 23 ILE HD11 . 50946 1 177 . 1 . 1 23 23 ILE HD12 H 1 0.634 0.008 . 1 . . . . . 23 ILE HD12 . 50946 1 178 . 1 . 1 23 23 ILE HD13 H 1 0.634 0.008 . 1 . . . . . 23 ILE HD13 . 50946 1 179 . 1 . 1 23 23 ILE C C 13 176.067 0.006 . 1 . . . . . 23 ILE C . 50946 1 180 . 1 . 1 23 23 ILE CA C 13 61.799 0.036 . 1 . . . . . 23 ILE CA . 50946 1 181 . 1 . 1 23 23 ILE CB C 13 37.319 0.041 . 1 . . . . . 23 ILE CB . 50946 1 182 . 1 . 1 23 23 ILE CG1 C 13 25.516 0.127 . 1 . . . . . 23 ILE CG1 . 50946 1 183 . 1 . 1 23 23 ILE CG2 C 13 17.249 0.011 . 1 . . . . . 23 ILE CG2 . 50946 1 184 . 1 . 1 23 23 ILE CD1 C 13 14.141 0.000 . 1 . . . . . 23 ILE CD1 . 50946 1 185 . 1 . 1 23 23 ILE N N 15 107.660 0.049 . 1 . . . . . 23 ILE N . 50946 1 186 . 1 . 1 24 24 THR H H 1 7.539 0.006 . 1 . . . . . 24 THR H . 50946 1 187 . 1 . 1 24 24 THR HA H 1 4.118 0.008 . 1 . . . . . 24 THR HA . 50946 1 188 . 1 . 1 24 24 THR HB H 1 4.466 0.005 . 1 . . . . . 24 THR HB . 50946 1 189 . 1 . 1 24 24 THR HG21 H 1 1.518 0.011 . 1 . . . . . 24 THR HG21 . 50946 1 190 . 1 . 1 24 24 THR HG22 H 1 1.518 0.011 . 1 . . . . . 24 THR HG22 . 50946 1 191 . 1 . 1 24 24 THR HG23 H 1 1.518 0.011 . 1 . . . . . 24 THR HG23 . 50946 1 192 . 1 . 1 24 24 THR C C 13 173.740 0.004 . 1 . . . . . 24 THR C . 50946 1 193 . 1 . 1 24 24 THR CA C 13 65.686 0.032 . 1 . . . . . 24 THR CA . 50946 1 194 . 1 . 1 24 24 THR CB C 13 69.514 0.017 . 1 . . . . . 24 THR CB . 50946 1 195 . 1 . 1 24 24 THR N N 15 120.753 0.089 . 1 . . . . . 24 THR N . 50946 1 196 . 1 . 1 25 25 GLY H H 1 8.597 0.006 . 1 . . . . . 25 GLY H . 50946 1 197 . 1 . 1 25 25 GLY C C 13 170.237 0.006 . 1 . . . . . 25 GLY C . 50946 1 198 . 1 . 1 25 25 GLY CA C 13 44.173 0.020 . 1 . . . . . 25 GLY CA . 50946 1 199 . 1 . 1 25 25 GLY N N 15 115.627 0.038 . 1 . . . . . 25 GLY N . 50946 1 200 . 1 . 1 26 26 LYS H H 1 7.616 0.005 . 1 . . . . . 26 LYS H . 50946 1 201 . 1 . 1 26 26 LYS HA H 1 4.446 0.000 . 1 . . . . . 26 LYS HA . 50946 1 202 . 1 . 1 26 26 LYS HB2 H 1 1.084 0.009 . 2 . . . . . 26 LYS HB2 . 50946 1 203 . 1 . 1 26 26 LYS HB3 H 1 1.184 0.002 . 2 . . . . . 26 LYS HB3 . 50946 1 204 . 1 . 1 26 26 LYS C C 13 174.854 0.005 . 1 . . . . . 26 LYS C . 50946 1 205 . 1 . 1 26 26 LYS CA C 13 54.310 0.003 . 1 . . . . . 26 LYS CA . 50946 1 206 . 1 . 1 26 26 LYS CB C 13 34.783 0.084 . 1 . . . . . 26 LYS CB . 50946 1 207 . 1 . 1 26 26 LYS N N 15 122.389 0.037 . 1 . . . . . 26 LYS N . 50946 1 208 . 1 . 1 27 27 TRP H H 1 8.330 0.006 . 1 . . . . . 27 TRP H . 50946 1 209 . 1 . 1 27 27 TRP HA H 1 4.396 0.000 . 1 . . . . . 27 TRP HA . 50946 1 210 . 1 . 1 27 27 TRP C C 13 173.656 0.009 . 1 . . . . . 27 TRP C . 50946 1 211 . 1 . 1 27 27 TRP CA C 13 54.613 0.041 . 1 . . . . . 27 TRP CA . 50946 1 212 . 1 . 1 27 27 TRP CB C 13 34.290 0.000 . 1 . . . . . 27 TRP CB . 50946 1 213 . 1 . 1 27 27 TRP N N 15 127.856 0.058 . 1 . . . . . 27 TRP N . 50946 1 214 . 1 . 1 28 28 PHE H H 1 9.351 0.007 . 1 . . . . . 28 PHE H . 50946 1 215 . 1 . 1 28 28 PHE HA H 1 4.975 0.001 . 1 . . . . . 28 PHE HA . 50946 1 216 . 1 . 1 28 28 PHE C C 13 176.006 0.000 . 1 . . . . . 28 PHE C . 50946 1 217 . 1 . 1 28 28 PHE CA C 13 56.781 0.007 . 1 . . . . . 28 PHE CA . 50946 1 218 . 1 . 1 28 28 PHE CB C 13 41.278 0.000 . 1 . . . . . 28 PHE CB . 50946 1 219 . 1 . 1 28 28 PHE N N 15 116.477 0.083 . 1 . . . . . 28 PHE N . 50946 1 220 . 1 . 1 29 29 TYR H H 1 9.029 0.004 . 1 . . . . . 29 TYR H . 50946 1 221 . 1 . 1 29 29 TYR HA H 1 5.737 0.000 . 1 . . . . . 29 TYR HA . 50946 1 222 . 1 . 1 29 29 TYR C C 13 174.014 0.000 . 1 . . . . . 29 TYR C . 50946 1 223 . 1 . 1 29 29 TYR CA C 13 57.307 0.008 . 1 . . . . . 29 TYR CA . 50946 1 224 . 1 . 1 29 29 TYR CB C 13 40.877 0.000 . 1 . . . . . 29 TYR CB . 50946 1 225 . 1 . 1 29 29 TYR N N 15 122.433 0.087 . 1 . . . . . 29 TYR N . 50946 1 226 . 1 . 1 30 30 ILE H H 1 8.524 0.005 . 1 . . . . . 30 ILE H . 50946 1 227 . 1 . 1 30 30 ILE C C 13 174.791 0.000 . 1 . . . . . 30 ILE C . 50946 1 228 . 1 . 1 30 30 ILE CA C 13 59.621 0.000 . 1 . . . . . 30 ILE CA . 50946 1 229 . 1 . 1 30 30 ILE CB C 13 37.542 0.000 . 1 . . . . . 30 ILE CB . 50946 1 230 . 1 . 1 30 30 ILE N N 15 130.660 0.052 . 1 . . . . . 30 ILE N . 50946 1 231 . 1 . 1 31 31 ALA H H 1 6.961 0.004 . 1 . . . . . 31 ALA H . 50946 1 232 . 1 . 1 31 31 ALA HA H 1 5.066 0.005 . 1 . . . . . 31 ALA HA . 50946 1 233 . 1 . 1 31 31 ALA HB1 H 1 0.887 0.010 . 1 . . . . . 31 ALA HB1 . 50946 1 234 . 1 . 1 31 31 ALA HB2 H 1 0.887 0.010 . 1 . . . . . 31 ALA HB2 . 50946 1 235 . 1 . 1 31 31 ALA HB3 H 1 0.887 0.010 . 1 . . . . . 31 ALA HB3 . 50946 1 236 . 1 . 1 31 31 ALA C C 13 175.261 0.001 . 1 . . . . . 31 ALA C . 50946 1 237 . 1 . 1 31 31 ALA CA C 13 51.000 0.055 . 1 . . . . . 31 ALA CA . 50946 1 238 . 1 . 1 31 31 ALA CB C 13 22.761 0.046 . 1 . . . . . 31 ALA CB . 50946 1 239 . 1 . 1 31 31 ALA N N 15 119.472 0.061 . 1 . . . . . 31 ALA N . 50946 1 240 . 1 . 1 32 32 SER H H 1 8.820 0.019 . 1 . . . . . 32 SER H . 50946 1 241 . 1 . 1 32 32 SER HA H 1 4.893 0.004 . 1 . . . . . 32 SER HA . 50946 1 242 . 1 . 1 32 32 SER HB2 H 1 3.996 0.000 . 2 . . . . . 32 SER HB2 . 50946 1 243 . 1 . 1 32 32 SER HB3 H 1 3.844 0.000 . 2 . . . . . 32 SER HB3 . 50946 1 244 . 1 . 1 32 32 SER C C 13 171.777 0.000 . 1 . . . . . 32 SER C . 50946 1 245 . 1 . 1 32 32 SER CA C 13 58.935 0.029 . 1 . . . . . 32 SER CA . 50946 1 246 . 1 . 1 32 32 SER CB C 13 65.956 0.042 . 1 . . . . . 32 SER CB . 50946 1 247 . 1 . 1 32 32 SER N N 15 110.987 0.063 . 1 . . . . . 32 SER N . 50946 1 248 . 1 . 1 33 33 ALA H H 1 7.980 0.006 . 1 . . . . . 33 ALA H . 50946 1 249 . 1 . 1 33 33 ALA HA H 1 4.491 0.003 . 1 . . . . . 33 ALA HA . 50946 1 250 . 1 . 1 33 33 ALA HB1 H 1 1.217 0.005 . 1 . . . . . 33 ALA HB1 . 50946 1 251 . 1 . 1 33 33 ALA HB2 H 1 1.217 0.005 . 1 . . . . . 33 ALA HB2 . 50946 1 252 . 1 . 1 33 33 ALA HB3 H 1 1.217 0.005 . 1 . . . . . 33 ALA HB3 . 50946 1 253 . 1 . 1 33 33 ALA C C 13 174.693 0.017 . 1 . . . . . 33 ALA C . 50946 1 254 . 1 . 1 33 33 ALA CA C 13 53.201 0.067 . 1 . . . . . 33 ALA CA . 50946 1 255 . 1 . 1 33 33 ALA CB C 13 24.100 0.070 . 1 . . . . . 33 ALA CB . 50946 1 256 . 1 . 1 33 33 ALA N N 15 118.087 0.069 . 1 . . . . . 33 ALA N . 50946 1 257 . 1 . 1 34 34 PHE H H 1 8.758 0.004 . 1 . . . . . 34 PHE H . 50946 1 258 . 1 . 1 34 34 PHE C C 13 176.586 0.000 . 1 . . . . . 34 PHE C . 50946 1 259 . 1 . 1 34 34 PHE CA C 13 56.240 0.038 . 1 . . . . . 34 PHE CA . 50946 1 260 . 1 . 1 34 34 PHE N N 15 114.089 0.019 . 1 . . . . . 34 PHE N . 50946 1 261 . 1 . 1 35 35 ARG H H 1 9.127 0.004 . 1 . . . . . 35 ARG H . 50946 1 262 . 1 . 1 35 35 ARG C C 13 176.747 0.000 . 1 . . . . . 35 ARG C . 50946 1 263 . 1 . 1 35 35 ARG CA C 13 57.473 0.026 . 1 . . . . . 35 ARG CA . 50946 1 264 . 1 . 1 35 35 ARG CB C 13 30.179 0.000 . 1 . . . . . 35 ARG CB . 50946 1 265 . 1 . 1 35 35 ARG N N 15 119.674 0.055 . 1 . . . . . 35 ARG N . 50946 1 266 . 1 . 1 36 36 ASN H H 1 6.631 0.006 . 1 . . . . . 36 ASN H . 50946 1 267 . 1 . 1 36 36 ASN C C 13 174.557 0.000 . 1 . . . . . 36 ASN C . 50946 1 268 . 1 . 1 36 36 ASN CA C 13 54.917 0.058 . 1 . . . . . 36 ASN CA . 50946 1 269 . 1 . 1 36 36 ASN CB C 13 41.464 0.047 . 1 . . . . . 36 ASN CB . 50946 1 270 . 1 . 1 36 36 ASN N N 15 117.761 0.037 . 1 . . . . . 36 ASN N . 50946 1 271 . 1 . 1 37 37 GLU H H 1 9.003 0.007 . 1 . . . . . 37 GLU H . 50946 1 272 . 1 . 1 37 37 GLU C C 13 178.137 0.005 . 1 . . . . . 37 GLU C . 50946 1 273 . 1 . 1 37 37 GLU CA C 13 60.019 0.050 . 1 . . . . . 37 GLU CA . 50946 1 274 . 1 . 1 37 37 GLU CB C 13 29.843 0.000 . 1 . . . . . 37 GLU CB . 50946 1 275 . 1 . 1 37 37 GLU N N 15 130.247 0.044 . 1 . . . . . 37 GLU N . 50946 1 276 . 1 . 1 38 38 GLU H H 1 7.991 0.004 . 1 . . . . . 38 GLU H . 50946 1 277 . 1 . 1 38 38 GLU C C 13 179.984 0.002 . 1 . . . . . 38 GLU C . 50946 1 278 . 1 . 1 38 38 GLU CA C 13 60.378 0.018 . 1 . . . . . 38 GLU CA . 50946 1 279 . 1 . 1 38 38 GLU CB C 13 28.762 0.023 . 1 . . . . . 38 GLU CB . 50946 1 280 . 1 . 1 38 38 GLU N N 15 120.289 0.033 . 1 . . . . . 38 GLU N . 50946 1 281 . 1 . 1 39 39 TYR H H 1 8.675 0.005 . 1 . . . . . 39 TYR H . 50946 1 282 . 1 . 1 39 39 TYR C C 13 177.887 0.002 . 1 . . . . . 39 TYR C . 50946 1 283 . 1 . 1 39 39 TYR CA C 13 58.116 0.035 . 1 . . . . . 39 TYR CA . 50946 1 284 . 1 . 1 39 39 TYR CB C 13 35.380 0.022 . 1 . . . . . 39 TYR CB . 50946 1 285 . 1 . 1 39 39 TYR N N 15 119.939 0.054 . 1 . . . . . 39 TYR N . 50946 1 286 . 1 . 1 40 40 ASN H H 1 7.822 0.014 . 1 . . . . . 40 ASN H . 50946 1 287 . 1 . 1 40 40 ASN HA H 1 4.568 0.020 . 1 . . . . . 40 ASN HA . 50946 1 288 . 1 . 1 40 40 ASN C C 13 177.175 0.013 . 1 . . . . . 40 ASN C . 50946 1 289 . 1 . 1 40 40 ASN CA C 13 57.681 0.067 . 1 . . . . . 40 ASN CA . 50946 1 290 . 1 . 1 40 40 ASN CB C 13 39.204 0.029 . 1 . . . . . 40 ASN CB . 50946 1 291 . 1 . 1 40 40 ASN N N 15 118.035 0.057 . 1 . . . . . 40 ASN N . 50946 1 292 . 1 . 1 41 41 LYS H H 1 8.162 0.007 . 1 . . . . . 41 LYS H . 50946 1 293 . 1 . 1 41 41 LYS C C 13 179.669 0.011 . 1 . . . . . 41 LYS C . 50946 1 294 . 1 . 1 41 41 LYS CA C 13 59.318 0.023 . 1 . . . . . 41 LYS CA . 50946 1 295 . 1 . 1 41 41 LYS CB C 13 32.334 0.049 . 1 . . . . . 41 LYS CB . 50946 1 296 . 1 . 1 41 41 LYS N N 15 117.896 0.042 . 1 . . . . . 41 LYS N . 50946 1 297 . 1 . 1 42 42 SER H H 1 8.100 0.039 . 1 . . . . . 42 SER H . 50946 1 298 . 1 . 1 42 42 SER HA H 1 4.180 0.001 . 1 . . . . . 42 SER HA . 50946 1 299 . 1 . 1 42 42 SER HB2 H 1 3.665 0.013 . 2 . . . . . 42 SER HB2 . 50946 1 300 . 1 . 1 42 42 SER HB3 H 1 3.770 0.005 . 2 . . . . . 42 SER HB3 . 50946 1 301 . 1 . 1 42 42 SER C C 13 177.792 0.047 . 1 . . . . . 42 SER C . 50946 1 302 . 1 . 1 42 42 SER CA C 13 61.727 0.019 . 1 . . . . . 42 SER CA . 50946 1 303 . 1 . 1 42 42 SER CB C 13 63.249 0.029 . 1 . . . . . 42 SER CB . 50946 1 304 . 1 . 1 42 42 SER N N 15 114.768 0.152 . 1 . . . . . 42 SER N . 50946 1 305 . 1 . 1 43 43 VAL H H 1 8.589 0.010 . 1 . . . . . 43 VAL H . 50946 1 306 . 1 . 1 43 43 VAL HA H 1 4.024 0.008 . 1 . . . . . 43 VAL HA . 50946 1 307 . 1 . 1 43 43 VAL HB H 1 2.428 0.006 . 1 . . . . . 43 VAL HB . 50946 1 308 . 1 . 1 43 43 VAL HG11 H 1 1.338 0.001 . 2 . . . . . 43 VAL HG11 . 50946 1 309 . 1 . 1 43 43 VAL HG12 H 1 1.338 0.001 . 2 . . . . . 43 VAL HG12 . 50946 1 310 . 1 . 1 43 43 VAL HG13 H 1 1.338 0.001 . 2 . . . . . 43 VAL HG13 . 50946 1 311 . 1 . 1 43 43 VAL HG21 H 1 1.390 0.003 . 2 . . . . . 43 VAL HG21 . 50946 1 312 . 1 . 1 43 43 VAL HG22 H 1 1.390 0.003 . 2 . . . . . 43 VAL HG22 . 50946 1 313 . 1 . 1 43 43 VAL HG23 H 1 1.390 0.003 . 2 . . . . . 43 VAL HG23 . 50946 1 314 . 1 . 1 43 43 VAL C C 13 179.248 0.008 . 1 . . . . . 43 VAL C . 50946 1 315 . 1 . 1 43 43 VAL CA C 13 64.976 0.079 . 1 . . . . . 43 VAL CA . 50946 1 316 . 1 . 1 43 43 VAL CB C 13 31.468 0.038 . 1 . . . . . 43 VAL CB . 50946 1 317 . 1 . 1 43 43 VAL CG1 C 13 22.287 0.039 . 2 . . . . . 43 VAL CG1 . 50946 1 318 . 1 . 1 43 43 VAL CG2 C 13 22.238 0.000 . 2 . . . . . 43 VAL CG2 . 50946 1 319 . 1 . 1 43 43 VAL N N 15 117.457 0.117 . 1 . . . . . 43 VAL N . 50946 1 320 . 1 . 1 44 44 GLN H H 1 7.821 0.005 . 1 . . . . . 44 GLN H . 50946 1 321 . 1 . 1 44 44 GLN C C 13 177.125 0.007 . 1 . . . . . 44 GLN C . 50946 1 322 . 1 . 1 44 44 GLN CA C 13 58.901 0.046 . 1 . . . . . 44 GLN CA . 50946 1 323 . 1 . 1 44 44 GLN CB C 13 28.574 0.006 . 1 . . . . . 44 GLN CB . 50946 1 324 . 1 . 1 44 44 GLN N N 15 122.197 0.030 . 1 . . . . . 44 GLN N . 50946 1 325 . 1 . 1 45 45 GLU H H 1 7.080 0.005 . 1 . . . . . 45 GLU H . 50946 1 326 . 1 . 1 45 45 GLU HA H 1 4.379 0.019 . 1 . . . . . 45 GLU HA . 50946 1 327 . 1 . 1 45 45 GLU C C 13 176.173 0.007 . 1 . . . . . 45 GLU C . 50946 1 328 . 1 . 1 45 45 GLU CA C 13 55.924 0.047 . 1 . . . . . 45 GLU CA . 50946 1 329 . 1 . 1 45 45 GLU CB C 13 30.970 0.008 . 1 . . . . . 45 GLU CB . 50946 1 330 . 1 . 1 45 45 GLU N N 15 113.913 0.035 . 1 . . . . . 45 GLU N . 50946 1 331 . 1 . 1 46 46 ILE H H 1 7.612 0.012 . 1 . . . . . 46 ILE H . 50946 1 332 . 1 . 1 46 46 ILE HA H 1 4.085 0.002 . 1 . . . . . 46 ILE HA . 50946 1 333 . 1 . 1 46 46 ILE HB H 1 2.139 0.002 . 1 . . . . . 46 ILE HB . 50946 1 334 . 1 . 1 46 46 ILE HG21 H 1 1.012 0.003 . 1 . . . . . 46 ILE HG21 . 50946 1 335 . 1 . 1 46 46 ILE HG22 H 1 1.012 0.003 . 1 . . . . . 46 ILE HG22 . 50946 1 336 . 1 . 1 46 46 ILE HG23 H 1 1.012 0.003 . 1 . . . . . 46 ILE HG23 . 50946 1 337 . 1 . 1 46 46 ILE HD11 H 1 0.511 0.003 . 1 . . . . . 46 ILE HD11 . 50946 1 338 . 1 . 1 46 46 ILE HD12 H 1 0.511 0.003 . 1 . . . . . 46 ILE HD12 . 50946 1 339 . 1 . 1 46 46 ILE HD13 H 1 0.511 0.003 . 1 . . . . . 46 ILE HD13 . 50946 1 340 . 1 . 1 46 46 ILE C C 13 175.708 0.004 . 1 . . . . . 46 ILE C . 50946 1 341 . 1 . 1 46 46 ILE CA C 13 62.661 0.016 . 1 . . . . . 46 ILE CA . 50946 1 342 . 1 . 1 46 46 ILE CB C 13 38.443 0.073 . 1 . . . . . 46 ILE CB . 50946 1 343 . 1 . 1 46 46 ILE CG2 C 13 18.461 0.009 . 1 . . . . . 46 ILE CG2 . 50946 1 344 . 1 . 1 46 46 ILE CD1 C 13 14.843 0.004 . 1 . . . . . 46 ILE CD1 . 50946 1 345 . 1 . 1 46 46 ILE N N 15 120.507 0.050 . 1 . . . . . 46 ILE N . 50946 1 346 . 1 . 1 47 47 GLN H H 1 8.689 0.010 . 1 . . . . . 47 GLN H . 50946 1 347 . 1 . 1 47 47 GLN HA H 1 4.444 0.000 . 1 . . . . . 47 GLN HA . 50946 1 348 . 1 . 1 47 47 GLN C C 13 175.108 0.002 . 1 . . . . . 47 GLN C . 50946 1 349 . 1 . 1 47 47 GLN CA C 13 58.135 0.065 . 1 . . . . . 47 GLN CA . 50946 1 350 . 1 . 1 47 47 GLN N N 15 128.719 0.072 . 1 . . . . . 47 GLN N . 50946 1 351 . 1 . 1 48 48 ALA H H 1 8.021 0.006 . 1 . . . . . 48 ALA H . 50946 1 352 . 1 . 1 48 48 ALA HA H 1 5.077 0.002 . 1 . . . . . 48 ALA HA . 50946 1 353 . 1 . 1 48 48 ALA HB1 H 1 1.675 0.001 . 1 . . . . . 48 ALA HB1 . 50946 1 354 . 1 . 1 48 48 ALA HB2 H 1 1.675 0.001 . 1 . . . . . 48 ALA HB2 . 50946 1 355 . 1 . 1 48 48 ALA HB3 H 1 1.675 0.001 . 1 . . . . . 48 ALA HB3 . 50946 1 356 . 1 . 1 48 48 ALA C C 13 180.401 0.003 . 1 . . . . . 48 ALA C . 50946 1 357 . 1 . 1 48 48 ALA CA C 13 52.004 0.032 . 1 . . . . . 48 ALA CA . 50946 1 358 . 1 . 1 48 48 ALA CB C 13 20.537 0.101 . 1 . . . . . 48 ALA CB . 50946 1 359 . 1 . 1 48 48 ALA N N 15 116.070 0.061 . 1 . . . . . 48 ALA N . 50946 1 360 . 1 . 1 49 49 THR H H 1 10.422 0.011 . 1 . . . . . 49 THR H . 50946 1 361 . 1 . 1 49 49 THR HG21 H 1 1.515 0.001 . 1 . . . . . 49 THR HG21 . 50946 1 362 . 1 . 1 49 49 THR HG22 H 1 1.515 0.001 . 1 . . . . . 49 THR HG22 . 50946 1 363 . 1 . 1 49 49 THR HG23 H 1 1.515 0.001 . 1 . . . . . 49 THR HG23 . 50946 1 364 . 1 . 1 49 49 THR C C 13 171.737 0.000 . 1 . . . . . 49 THR C . 50946 1 365 . 1 . 1 49 49 THR CA C 13 66.228 0.022 . 1 . . . . . 49 THR CA . 50946 1 366 . 1 . 1 49 49 THR CB C 13 77.404 0.000 . 1 . . . . . 49 THR CB . 50946 1 367 . 1 . 1 49 49 THR CG2 C 13 23.540 0.060 . 1 . . . . . 49 THR CG2 . 50946 1 368 . 1 . 1 49 49 THR N N 15 124.318 0.051 . 1 . . . . . 49 THR N . 50946 1 369 . 1 . 1 50 50 PHE H H 1 8.810 0.012 . 1 . . . . . 50 PHE H . 50946 1 370 . 1 . 1 50 50 PHE HA H 1 5.739 0.002 . 1 . . . . . 50 PHE HA . 50946 1 371 . 1 . 1 50 50 PHE C C 13 172.569 0.034 . 1 . . . . . 50 PHE C . 50946 1 372 . 1 . 1 50 50 PHE CA C 13 55.699 0.015 . 1 . . . . . 50 PHE CA . 50946 1 373 . 1 . 1 50 50 PHE N N 15 123.795 0.066 . 1 . . . . . 50 PHE N . 50946 1 374 . 1 . 1 51 51 PHE H H 1 9.073 0.009 . 1 . . . . . 51 PHE H . 50946 1 375 . 1 . 1 51 51 PHE HA H 1 5.840 0.007 . 1 . . . . . 51 PHE HA . 50946 1 376 . 1 . 1 51 51 PHE HB2 H 1 3.065 0.004 . 2 . . . . . 51 PHE HB2 . 50946 1 377 . 1 . 1 51 51 PHE HB3 H 1 3.223 0.000 . 2 . . . . . 51 PHE HB3 . 50946 1 378 . 1 . 1 51 51 PHE C C 13 171.435 0.007 . 1 . . . . . 51 PHE C . 50946 1 379 . 1 . 1 51 51 PHE CA C 13 55.440 0.098 . 1 . . . . . 51 PHE CA . 50946 1 380 . 1 . 1 51 51 PHE CB C 13 42.177 0.000 . 1 . . . . . 51 PHE CB . 50946 1 381 . 1 . 1 51 51 PHE N N 15 116.962 0.044 . 1 . . . . . 51 PHE N . 50946 1 382 . 1 . 1 52 52 TYR H H 1 9.293 0.008 . 1 . . . . . 52 TYR H . 50946 1 383 . 1 . 1 52 52 TYR HA H 1 5.497 0.004 . 1 . . . . . 52 TYR HA . 50946 1 384 . 1 . 1 52 52 TYR C C 13 176.846 0.000 . 1 . . . . . 52 TYR C . 50946 1 385 . 1 . 1 52 52 TYR CA C 13 56.412 0.031 . 1 . . . . . 52 TYR CA . 50946 1 386 . 1 . 1 52 52 TYR CB C 13 42.219 0.000 . 1 . . . . . 52 TYR CB . 50946 1 387 . 1 . 1 52 52 TYR N N 15 117.087 0.048 . 1 . . . . . 52 TYR N . 50946 1 388 . 1 . 1 53 53 PHE H H 1 9.198 0.010 . 1 . . . . . 53 PHE H . 50946 1 389 . 1 . 1 53 53 PHE HA H 1 5.957 0.004 . 1 . . . . . 53 PHE HA . 50946 1 390 . 1 . 1 53 53 PHE HB2 H 1 2.883 0.000 . 1 . . . . . 53 PHE HB2 . 50946 1 391 . 1 . 1 53 53 PHE C C 13 178.574 0.000 . 1 . . . . . 53 PHE C . 50946 1 392 . 1 . 1 53 53 PHE CA C 13 52.342 0.060 . 1 . . . . . 53 PHE CA . 50946 1 393 . 1 . 1 53 53 PHE CB C 13 42.607 0.098 . 1 . . . . . 53 PHE CB . 50946 1 394 . 1 . 1 53 53 PHE N N 15 120.404 0.047 . 1 . . . . . 53 PHE N . 50946 1 395 . 1 . 1 54 54 THR H H 1 8.897 0.006 . 1 . . . . . 54 THR H . 50946 1 396 . 1 . 1 54 54 THR HA H 1 4.979 0.004 . 1 . . . . . 54 THR HA . 50946 1 397 . 1 . 1 54 54 THR HB H 1 4.470 0.010 . 1 . . . . . 54 THR HB . 50946 1 398 . 1 . 1 54 54 THR HG21 H 1 1.404 0.001 . 1 . . . . . 54 THR HG21 . 50946 1 399 . 1 . 1 54 54 THR HG22 H 1 1.404 0.001 . 1 . . . . . 54 THR HG22 . 50946 1 400 . 1 . 1 54 54 THR HG23 H 1 1.404 0.001 . 1 . . . . . 54 THR HG23 . 50946 1 401 . 1 . 1 54 54 THR CA C 13 59.919 0.000 . 1 . . . . . 54 THR CA . 50946 1 402 . 1 . 1 54 54 THR CB C 13 70.617 0.087 . 1 . . . . . 54 THR CB . 50946 1 403 . 1 . 1 54 54 THR N N 15 118.171 0.059 . 1 . . . . . 54 THR N . 50946 1 404 . 1 . 1 55 55 PRO C C 13 174.266 0.004 . 1 . . . . . 55 PRO C . 50946 1 405 . 1 . 1 55 55 PRO CA C 13 63.298 0.015 . 1 . . . . . 55 PRO CA . 50946 1 406 . 1 . 1 55 55 PRO CB C 13 33.466 0.000 . 1 . . . . . 55 PRO CB . 50946 1 407 . 1 . 1 56 56 ASN H H 1 9.167 0.008 . 1 . . . . . 56 ASN H . 50946 1 408 . 1 . 1 56 56 ASN HA H 1 4.939 0.000 . 1 . . . . . 56 ASN HA . 50946 1 409 . 1 . 1 56 56 ASN HB2 H 1 2.736 0.005 . 2 . . . . . 56 ASN HB2 . 50946 1 410 . 1 . 1 56 56 ASN HB3 H 1 3.259 0.006 . 2 . . . . . 56 ASN HB3 . 50946 1 411 . 1 . 1 56 56 ASN C C 13 176.303 0.000 . 1 . . . . . 56 ASN C . 50946 1 412 . 1 . 1 56 56 ASN CA C 13 52.551 0.053 . 1 . . . . . 56 ASN CA . 50946 1 413 . 1 . 1 56 56 ASN CB C 13 38.140 0.095 . 1 . . . . . 56 ASN CB . 50946 1 414 . 1 . 1 56 56 ASN N N 15 122.905 0.038 . 1 . . . . . 56 ASN N . 50946 1 415 . 1 . 1 57 57 LYS H H 1 8.896 0.008 . 1 . . . . . 57 LYS H . 50946 1 416 . 1 . 1 57 57 LYS C C 13 177.512 0.000 . 1 . . . . . 57 LYS C . 50946 1 417 . 1 . 1 57 57 LYS CA C 13 59.922 0.000 . 1 . . . . . 57 LYS CA . 50946 1 418 . 1 . 1 57 57 LYS CB C 13 32.622 0.000 . 1 . . . . . 57 LYS CB . 50946 1 419 . 1 . 1 57 57 LYS N N 15 122.212 0.039 . 1 . . . . . 57 LYS N . 50946 1 420 . 1 . 1 58 58 THR H H 1 8.000 0.006 . 1 . . . . . 58 THR H . 50946 1 421 . 1 . 1 58 58 THR HA H 1 4.173 0.000 . 1 . . . . . 58 THR HA . 50946 1 422 . 1 . 1 58 58 THR HB H 1 4.268 0.001 . 1 . . . . . 58 THR HB . 50946 1 423 . 1 . 1 58 58 THR HG21 H 1 1.207 0.011 . 1 . . . . . 58 THR HG21 . 50946 1 424 . 1 . 1 58 58 THR HG22 H 1 1.207 0.011 . 1 . . . . . 58 THR HG22 . 50946 1 425 . 1 . 1 58 58 THR HG23 H 1 1.207 0.011 . 1 . . . . . 58 THR HG23 . 50946 1 426 . 1 . 1 58 58 THR C C 13 175.351 0.000 . 1 . . . . . 58 THR C . 50946 1 427 . 1 . 1 58 58 THR CA C 13 64.352 0.000 . 1 . . . . . 58 THR CA . 50946 1 428 . 1 . 1 58 58 THR CB C 13 68.902 0.016 . 1 . . . . . 58 THR CB . 50946 1 429 . 1 . 1 58 58 THR CG2 C 13 22.099 0.017 . 1 . . . . . 58 THR CG2 . 50946 1 430 . 1 . 1 58 58 THR N N 15 110.532 0.092 . 1 . . . . . 58 THR N . 50946 1 431 . 1 . 1 59 59 GLU H H 1 7.181 0.011 . 1 . . . . . 59 GLU H . 50946 1 432 . 1 . 1 59 59 GLU C C 13 174.682 0.007 . 1 . . . . . 59 GLU C . 50946 1 433 . 1 . 1 59 59 GLU CA C 13 55.595 0.000 . 1 . . . . . 59 GLU CA . 50946 1 434 . 1 . 1 59 59 GLU CB C 13 30.993 0.000 . 1 . . . . . 59 GLU CB . 50946 1 435 . 1 . 1 59 59 GLU N N 15 118.952 0.034 . 1 . . . . . 59 GLU N . 50946 1 436 . 1 . 1 60 60 ASP H H 1 7.794 0.005 . 1 . . . . . 60 ASP H . 50946 1 437 . 1 . 1 60 60 ASP HA H 1 4.216 0.004 . 1 . . . . . 60 ASP HA . 50946 1 438 . 1 . 1 60 60 ASP HB2 H 1 2.914 0.001 . 2 . . . . . 60 ASP HB2 . 50946 1 439 . 1 . 1 60 60 ASP HB3 H 1 3.224 0.012 . 2 . . . . . 60 ASP HB3 . 50946 1 440 . 1 . 1 60 60 ASP C C 13 174.780 0.000 . 1 . . . . . 60 ASP C . 50946 1 441 . 1 . 1 60 60 ASP CA C 13 56.063 0.058 . 1 . . . . . 60 ASP CA . 50946 1 442 . 1 . 1 60 60 ASP CB C 13 38.153 0.153 . 1 . . . . . 60 ASP CB . 50946 1 443 . 1 . 1 60 60 ASP N N 15 117.794 0.051 . 1 . . . . . 60 ASP N . 50946 1 444 . 1 . 1 61 61 THR H H 1 7.677 0.006 . 1 . . . . . 61 THR H . 50946 1 445 . 1 . 1 61 61 THR HA H 1 5.564 0.005 . 1 . . . . . 61 THR HA . 50946 1 446 . 1 . 1 61 61 THR HB H 1 4.343 0.011 . 1 . . . . . 61 THR HB . 50946 1 447 . 1 . 1 61 61 THR HG21 H 1 1.216 0.009 . 1 . . . . . 61 THR HG21 . 50946 1 448 . 1 . 1 61 61 THR HG22 H 1 1.216 0.009 . 1 . . . . . 61 THR HG22 . 50946 1 449 . 1 . 1 61 61 THR HG23 H 1 1.216 0.009 . 1 . . . . . 61 THR HG23 . 50946 1 450 . 1 . 1 61 61 THR C C 13 174.817 0.000 . 1 . . . . . 61 THR C . 50946 1 451 . 1 . 1 61 61 THR CA C 13 58.970 0.020 . 1 . . . . . 61 THR CA . 50946 1 452 . 1 . 1 61 61 THR CB C 13 74.174 0.044 . 1 . . . . . 61 THR CB . 50946 1 453 . 1 . 1 61 61 THR N N 15 107.006 0.047 . 1 . . . . . 61 THR N . 50946 1 454 . 1 . 1 62 62 ILE H H 1 8.760 0.006 . 1 . . . . . 62 ILE H . 50946 1 455 . 1 . 1 62 62 ILE HA H 1 4.214 0.008 . 1 . . . . . 62 ILE HA . 50946 1 456 . 1 . 1 62 62 ILE HB H 1 1.349 0.006 . 1 . . . . . 62 ILE HB . 50946 1 457 . 1 . 1 62 62 ILE HG21 H 1 0.275 0.007 . 1 . . . . . 62 ILE HG21 . 50946 1 458 . 1 . 1 62 62 ILE HG22 H 1 0.275 0.007 . 1 . . . . . 62 ILE HG22 . 50946 1 459 . 1 . 1 62 62 ILE HG23 H 1 0.275 0.007 . 1 . . . . . 62 ILE HG23 . 50946 1 460 . 1 . 1 62 62 ILE HD11 H 1 0.147 0.007 . 1 . . . . . 62 ILE HD11 . 50946 1 461 . 1 . 1 62 62 ILE HD12 H 1 0.147 0.007 . 1 . . . . . 62 ILE HD12 . 50946 1 462 . 1 . 1 62 62 ILE HD13 H 1 0.147 0.007 . 1 . . . . . 62 ILE HD13 . 50946 1 463 . 1 . 1 62 62 ILE C C 13 174.536 0.000 . 1 . . . . . 62 ILE C . 50946 1 464 . 1 . 1 62 62 ILE CA C 13 60.981 0.021 . 1 . . . . . 62 ILE CA . 50946 1 465 . 1 . 1 62 62 ILE CB C 13 42.652 0.039 . 1 . . . . . 62 ILE CB . 50946 1 466 . 1 . 1 62 62 ILE CG2 C 13 17.857 0.000 . 1 . . . . . 62 ILE CG2 . 50946 1 467 . 1 . 1 62 62 ILE CD1 C 13 14.128 0.000 . 1 . . . . . 62 ILE CD1 . 50946 1 468 . 1 . 1 62 62 ILE N N 15 118.431 0.050 . 1 . . . . . 62 ILE N . 50946 1 469 . 1 . 1 63 63 PHE H H 1 8.428 0.007 . 1 . . . . . 63 PHE H . 50946 1 470 . 1 . 1 63 63 PHE HA H 1 4.727 0.012 . 1 . . . . . 63 PHE HA . 50946 1 471 . 1 . 1 63 63 PHE C C 13 173.215 0.001 . 1 . . . . . 63 PHE C . 50946 1 472 . 1 . 1 63 63 PHE CA C 13 57.143 0.018 . 1 . . . . . 63 PHE CA . 50946 1 473 . 1 . 1 63 63 PHE CB C 13 39.504 0.007 . 1 . . . . . 63 PHE CB . 50946 1 474 . 1 . 1 63 63 PHE N N 15 129.249 0.042 . 1 . . . . . 63 PHE N . 50946 1 475 . 1 . 1 64 64 LEU H H 1 8.965 0.008 . 1 . . . . . 64 LEU H . 50946 1 476 . 1 . 1 64 64 LEU HA H 1 5.493 0.009 . 1 . . . . . 64 LEU HA . 50946 1 477 . 1 . 1 64 64 LEU HB2 H 1 1.320 0.000 . 2 . . . . . 64 LEU HB2 . 50946 1 478 . 1 . 1 64 64 LEU HB3 H 1 1.729 0.000 . 2 . . . . . 64 LEU HB3 . 50946 1 479 . 1 . 1 64 64 LEU HD11 H 1 0.494 0.000 . 2 . . . . . 64 LEU HD11 . 50946 1 480 . 1 . 1 64 64 LEU HD12 H 1 0.494 0.000 . 2 . . . . . 64 LEU HD12 . 50946 1 481 . 1 . 1 64 64 LEU HD13 H 1 0.494 0.000 . 2 . . . . . 64 LEU HD13 . 50946 1 482 . 1 . 1 64 64 LEU HD21 H 1 1.164 0.003 . 2 . . . . . 64 LEU HD21 . 50946 1 483 . 1 . 1 64 64 LEU HD22 H 1 1.164 0.003 . 2 . . . . . 64 LEU HD22 . 50946 1 484 . 1 . 1 64 64 LEU HD23 H 1 1.164 0.003 . 2 . . . . . 64 LEU HD23 . 50946 1 485 . 1 . 1 64 64 LEU C C 13 174.385 0.005 . 1 . . . . . 64 LEU C . 50946 1 486 . 1 . 1 64 64 LEU CA C 13 53.719 0.051 . 1 . . . . . 64 LEU CA . 50946 1 487 . 1 . 1 64 64 LEU CB C 13 44.962 0.037 . 1 . . . . . 64 LEU CB . 50946 1 488 . 1 . 1 64 64 LEU CD1 C 13 25.313 0.000 . 2 . . . . . 64 LEU CD1 . 50946 1 489 . 1 . 1 64 64 LEU CD2 C 13 24.666 0.030 . 2 . . . . . 64 LEU CD2 . 50946 1 490 . 1 . 1 64 64 LEU N N 15 135.419 0.111 . 1 . . . . . 64 LEU N . 50946 1 491 . 1 . 1 65 65 ARG H H 1 8.033 0.007 . 1 . . . . . 65 ARG H . 50946 1 492 . 1 . 1 65 65 ARG HA H 1 4.441 0.000 . 1 . . . . . 65 ARG HA . 50946 1 493 . 1 . 1 65 65 ARG C C 13 174.066 0.012 . 1 . . . . . 65 ARG C . 50946 1 494 . 1 . 1 65 65 ARG CA C 13 55.609 0.013 . 1 . . . . . 65 ARG CA . 50946 1 495 . 1 . 1 65 65 ARG CB C 13 33.382 0.000 . 1 . . . . . 65 ARG CB . 50946 1 496 . 1 . 1 65 65 ARG N N 15 124.009 0.076 . 1 . . . . . 65 ARG N . 50946 1 497 . 1 . 1 66 66 GLU H H 1 8.865 0.019 . 1 . . . . . 66 GLU H . 50946 1 498 . 1 . 1 66 66 GLU HA H 1 4.633 0.000 . 1 . . . . . 66 GLU HA . 50946 1 499 . 1 . 1 66 66 GLU HG2 H 1 1.719 0.000 . 2 . . . . . 66 GLU HG2 . 50946 1 500 . 1 . 1 66 66 GLU HG3 H 1 1.968 0.000 . 2 . . . . . 66 GLU HG3 . 50946 1 501 . 1 . 1 66 66 GLU C C 13 172.397 0.017 . 1 . . . . . 66 GLU C . 50946 1 502 . 1 . 1 66 66 GLU CA C 13 56.127 0.003 . 1 . . . . . 66 GLU CA . 50946 1 503 . 1 . 1 66 66 GLU CB C 13 34.726 0.054 . 1 . . . . . 66 GLU CB . 50946 1 504 . 1 . 1 66 66 GLU CG C 13 37.190 0.000 . 1 . . . . . 66 GLU CG . 50946 1 505 . 1 . 1 66 66 GLU N N 15 126.644 0.079 . 1 . . . . . 66 GLU N . 50946 1 506 . 1 . 1 67 67 TYR H H 1 9.030 0.010 . 1 . . . . . 67 TYR H . 50946 1 507 . 1 . 1 67 67 TYR HA H 1 4.655 0.000 . 1 . . . . . 67 TYR HA . 50946 1 508 . 1 . 1 67 67 TYR CA C 13 57.530 0.001 . 1 . . . . . 67 TYR CA . 50946 1 509 . 1 . 1 67 67 TYR CB C 13 36.650 0.000 . 1 . . . . . 67 TYR CB . 50946 1 510 . 1 . 1 67 67 TYR N N 15 127.611 0.065 . 1 . . . . . 67 TYR N . 50946 1 511 . 1 . 1 68 68 GLN H H 1 8.967 0.012 . 1 . . . . . 68 GLN H . 50946 1 512 . 1 . 1 68 68 GLN HA H 1 5.109 0.000 . 1 . . . . . 68 GLN HA . 50946 1 513 . 1 . 1 68 68 GLN C C 13 177.835 0.000 . 1 . . . . . 68 GLN C . 50946 1 514 . 1 . 1 68 68 GLN CA C 13 55.328 0.000 . 1 . . . . . 68 GLN CA . 50946 1 515 . 1 . 1 68 68 GLN CB C 13 34.630 0.000 . 1 . . . . . 68 GLN CB . 50946 1 516 . 1 . 1 68 68 GLN N N 15 126.664 0.158 . 1 . . . . . 68 GLN N . 50946 1 517 . 1 . 1 69 69 THR H H 1 8.760 0.005 . 1 . . . . . 69 THR H . 50946 1 518 . 1 . 1 69 69 THR HA H 1 5.522 0.000 . 1 . . . . . 69 THR HA . 50946 1 519 . 1 . 1 69 69 THR CB C 13 70.021 0.000 . 1 . . . . . 69 THR CB . 50946 1 520 . 1 . 1 69 69 THR N N 15 125.154 0.031 . 1 . . . . . 69 THR N . 50946 1 521 . 1 . 1 70 70 ARG H H 1 8.990 0.004 . 1 . . . . . 70 ARG H . 50946 1 522 . 1 . 1 70 70 ARG HA H 1 5.074 0.000 . 1 . . . . . 70 ARG HA . 50946 1 523 . 1 . 1 70 70 ARG C C 13 175.418 0.013 . 1 . . . . . 70 ARG C . 50946 1 524 . 1 . 1 70 70 ARG CA C 13 54.917 0.088 . 1 . . . . . 70 ARG CA . 50946 1 525 . 1 . 1 70 70 ARG CB C 13 34.081 0.066 . 1 . . . . . 70 ARG CB . 50946 1 526 . 1 . 1 70 70 ARG N N 15 126.827 0.049 . 1 . . . . . 70 ARG N . 50946 1 527 . 1 . 1 71 71 GLN H H 1 9.313 0.004 . 1 . . . . . 71 GLN H . 50946 1 528 . 1 . 1 71 71 GLN C C 13 175.770 0.007 . 1 . . . . . 71 GLN C . 50946 1 529 . 1 . 1 71 71 GLN CA C 13 57.086 0.004 . 1 . . . . . 71 GLN CA . 50946 1 530 . 1 . 1 71 71 GLN CB C 13 26.531 0.058 . 1 . . . . . 71 GLN CB . 50946 1 531 . 1 . 1 71 71 GLN N N 15 120.623 0.063 . 1 . . . . . 71 GLN N . 50946 1 532 . 1 . 1 72 72 ASN H H 1 9.327 0.006 . 1 . . . . . 72 ASN H . 50946 1 533 . 1 . 1 72 72 ASN HA H 1 4.128 0.004 . 1 . . . . . 72 ASN HA . 50946 1 534 . 1 . 1 72 72 ASN HB2 H 1 2.880 0.003 . 2 . . . . . 72 ASN HB2 . 50946 1 535 . 1 . 1 72 72 ASN HB3 H 1 3.071 0.003 . 2 . . . . . 72 ASN HB3 . 50946 1 536 . 1 . 1 72 72 ASN C C 13 173.668 0.008 . 1 . . . . . 72 ASN C . 50946 1 537 . 1 . 1 72 72 ASN CA C 13 54.839 0.039 . 1 . . . . . 72 ASN CA . 50946 1 538 . 1 . 1 72 72 ASN CB C 13 37.660 0.042 . 1 . . . . . 72 ASN CB . 50946 1 539 . 1 . 1 72 72 ASN N N 15 109.819 0.073 . 1 . . . . . 72 ASN N . 50946 1 540 . 1 . 1 73 73 GLN H H 1 8.038 0.004 . 1 . . . . . 73 GLN H . 50946 1 541 . 1 . 1 73 73 GLN C C 13 172.417 0.001 . 1 . . . . . 73 GLN C . 50946 1 542 . 1 . 1 73 73 GLN CA C 13 54.521 0.019 . 1 . . . . . 73 GLN CA . 50946 1 543 . 1 . 1 73 73 GLN CB C 13 33.195 0.040 . 1 . . . . . 73 GLN CB . 50946 1 544 . 1 . 1 73 73 GLN N N 15 118.277 0.031 . 1 . . . . . 73 GLN N . 50946 1 545 . 1 . 1 74 74 CYS H H 1 8.564 0.005 . 1 . . . . . 74 CYS H . 50946 1 546 . 1 . 1 74 74 CYS C C 13 173.836 0.000 . 1 . . . . . 74 CYS C . 50946 1 547 . 1 . 1 74 74 CYS CA C 13 56.173 0.019 . 1 . . . . . 74 CYS CA . 50946 1 548 . 1 . 1 74 74 CYS CB C 13 43.964 0.046 . 1 . . . . . 74 CYS CB . 50946 1 549 . 1 . 1 74 74 CYS N N 15 119.769 0.013 . 1 . . . . . 74 CYS N . 50946 1 550 . 1 . 1 75 75 PHE H H 1 10.044 0.007 . 1 . . . . . 75 PHE H . 50946 1 551 . 1 . 1 75 75 PHE HA H 1 4.525 0.000 . 1 . . . . . 75 PHE HA . 50946 1 552 . 1 . 1 75 75 PHE C C 13 173.653 0.014 . 1 . . . . . 75 PHE C . 50946 1 553 . 1 . 1 75 75 PHE CA C 13 58.008 0.021 . 1 . . . . . 75 PHE CA . 50946 1 554 . 1 . 1 75 75 PHE CB C 13 40.680 0.000 . 1 . . . . . 75 PHE CB . 50946 1 555 . 1 . 1 75 75 PHE N N 15 132.779 0.038 . 1 . . . . . 75 PHE N . 50946 1 556 . 1 . 1 76 76 TYR H H 1 8.526 0.004 . 1 . . . . . 76 TYR H . 50946 1 557 . 1 . 1 76 76 TYR C C 13 174.723 0.000 . 1 . . . . . 76 TYR C . 50946 1 558 . 1 . 1 76 76 TYR CA C 13 55.078 0.049 . 1 . . . . . 76 TYR CA . 50946 1 559 . 1 . 1 76 76 TYR CB C 13 40.437 0.043 . 1 . . . . . 76 TYR CB . 50946 1 560 . 1 . 1 76 76 TYR N N 15 126.164 0.029 . 1 . . . . . 76 TYR N . 50946 1 561 . 1 . 1 77 77 ASN H H 1 8.180 0.010 . 1 . . . . . 77 ASN H . 50946 1 562 . 1 . 1 77 77 ASN HA H 1 4.435 0.007 . 1 . . . . . 77 ASN HA . 50946 1 563 . 1 . 1 77 77 ASN HB2 H 1 2.216 0.006 . 2 . . . . . 77 ASN HB2 . 50946 1 564 . 1 . 1 77 77 ASN HB3 H 1 2.299 0.004 . 2 . . . . . 77 ASN HB3 . 50946 1 565 . 1 . 1 77 77 ASN C C 13 176.920 0.000 . 1 . . . . . 77 ASN C . 50946 1 566 . 1 . 1 77 77 ASN CA C 13 52.235 0.056 . 1 . . . . . 77 ASN CA . 50946 1 567 . 1 . 1 77 77 ASN CB C 13 42.876 0.060 . 1 . . . . . 77 ASN CB . 50946 1 568 . 1 . 1 77 77 ASN N N 15 126.790 0.036 . 1 . . . . . 77 ASN N . 50946 1 569 . 1 . 1 78 78 SER H H 1 8.045 0.012 . 1 . . . . . 78 SER H . 50946 1 570 . 1 . 1 78 78 SER HA H 1 5.157 0.004 . 1 . . . . . 78 SER HA . 50946 1 571 . 1 . 1 78 78 SER HB2 H 1 3.559 0.003 . 2 . . . . . 78 SER HB2 . 50946 1 572 . 1 . 1 78 78 SER HB3 H 1 3.782 0.007 . 2 . . . . . 78 SER HB3 . 50946 1 573 . 1 . 1 78 78 SER C C 13 174.944 0.000 . 1 . . . . . 78 SER C . 50946 1 574 . 1 . 1 78 78 SER CA C 13 55.807 0.062 . 1 . . . . . 78 SER CA . 50946 1 575 . 1 . 1 78 78 SER CB C 13 66.010 0.039 . 1 . . . . . 78 SER CB . 50946 1 576 . 1 . 1 78 78 SER N N 15 117.364 0.208 . 1 . . . . . 78 SER N . 50946 1 577 . 1 . 1 79 79 SER H H 1 8.443 0.003 . 1 . . . . . 79 SER H . 50946 1 578 . 1 . 1 79 79 SER HA H 1 4.580 0.001 . 1 . . . . . 79 SER HA . 50946 1 579 . 1 . 1 79 79 SER HB2 H 1 3.649 0.000 . 2 . . . . . 79 SER HB2 . 50946 1 580 . 1 . 1 79 79 SER HB3 H 1 3.676 0.000 . 2 . . . . . 79 SER HB3 . 50946 1 581 . 1 . 1 79 79 SER C C 13 171.610 0.000 . 1 . . . . . 79 SER C . 50946 1 582 . 1 . 1 79 79 SER CA C 13 57.763 0.049 . 1 . . . . . 79 SER CA . 50946 1 583 . 1 . 1 79 79 SER CB C 13 65.260 0.053 . 1 . . . . . 79 SER CB . 50946 1 584 . 1 . 1 79 79 SER N N 15 116.107 0.085 . 1 . . . . . 79 SER N . 50946 1 585 . 1 . 1 80 80 TYR H H 1 8.662 0.006 . 1 . . . . . 80 TYR H . 50946 1 586 . 1 . 1 80 80 TYR HA H 1 5.291 0.000 . 1 . . . . . 80 TYR HA . 50946 1 587 . 1 . 1 80 80 TYR C C 13 175.828 0.007 . 1 . . . . . 80 TYR C . 50946 1 588 . 1 . 1 80 80 TYR CA C 13 58.076 0.032 . 1 . . . . . 80 TYR CA . 50946 1 589 . 1 . 1 80 80 TYR CB C 13 39.912 0.000 . 1 . . . . . 80 TYR CB . 50946 1 590 . 1 . 1 80 80 TYR N N 15 118.132 0.196 . 1 . . . . . 80 TYR N . 50946 1 591 . 1 . 1 81 81 LEU H H 1 9.619 0.008 . 1 . . . . . 81 LEU H . 50946 1 592 . 1 . 1 81 81 LEU HA H 1 5.000 0.005 . 1 . . . . . 81 LEU HA . 50946 1 593 . 1 . 1 81 81 LEU HB2 H 1 1.579 0.000 . 1 . . . . . 81 LEU HB2 . 50946 1 594 . 1 . 1 81 81 LEU HD11 H 1 0.997 0.000 . 1 . . . . . 81 LEU HD11 . 50946 1 595 . 1 . 1 81 81 LEU HD12 H 1 0.997 0.000 . 1 . . . . . 81 LEU HD12 . 50946 1 596 . 1 . 1 81 81 LEU HD13 H 1 0.997 0.000 . 1 . . . . . 81 LEU HD13 . 50946 1 597 . 1 . 1 81 81 LEU CA C 13 53.293 0.000 . 1 . . . . . 81 LEU CA . 50946 1 598 . 1 . 1 81 81 LEU CB C 13 43.177 0.117 . 1 . . . . . 81 LEU CB . 50946 1 599 . 1 . 1 81 81 LEU CG C 13 25.977 0.000 . 1 . . . . . 81 LEU CG . 50946 1 600 . 1 . 1 81 81 LEU N N 15 125.274 0.052 . 1 . . . . . 81 LEU N . 50946 1 601 . 1 . 1 82 82 ASN H H 1 8.407 0.011 . 1 . . . . . 82 ASN H . 50946 1 602 . 1 . 1 82 82 ASN C C 13 173.953 0.000 . 1 . . . . . 82 ASN C . 50946 1 603 . 1 . 1 82 82 ASN CA C 13 53.168 0.000 . 1 . . . . . 82 ASN CA . 50946 1 604 . 1 . 1 82 82 ASN CB C 13 40.700 0.000 . 1 . . . . . 82 ASN CB . 50946 1 605 . 1 . 1 82 82 ASN N N 15 118.796 0.103 . 1 . . . . . 82 ASN N . 50946 1 606 . 1 . 1 83 83 VAL H H 1 8.009 0.012 . 1 . . . . . 83 VAL H . 50946 1 607 . 1 . 1 83 83 VAL C C 13 175.378 0.000 . 1 . . . . . 83 VAL C . 50946 1 608 . 1 . 1 83 83 VAL CA C 13 61.427 0.009 . 1 . . . . . 83 VAL CA . 50946 1 609 . 1 . 1 83 83 VAL CB C 13 33.538 0.000 . 1 . . . . . 83 VAL CB . 50946 1 610 . 1 . 1 83 83 VAL N N 15 120.737 0.062 . 1 . . . . . 83 VAL N . 50946 1 611 . 1 . 1 84 84 GLN H H 1 8.636 0.010 . 1 . . . . . 84 GLN H . 50946 1 612 . 1 . 1 84 84 GLN HA H 1 4.656 0.000 . 1 . . . . . 84 GLN HA . 50946 1 613 . 1 . 1 84 84 GLN C C 13 176.122 0.020 . 1 . . . . . 84 GLN C . 50946 1 614 . 1 . 1 84 84 GLN CA C 13 55.492 0.000 . 1 . . . . . 84 GLN CA . 50946 1 615 . 1 . 1 84 84 GLN CB C 13 25.651 0.000 . 1 . . . . . 84 GLN CB . 50946 1 616 . 1 . 1 84 84 GLN N N 15 129.492 0.047 . 1 . . . . . 84 GLN N . 50946 1 617 . 1 . 1 85 85 ARG H H 1 8.730 0.001 . 1 . . . . . 85 ARG H . 50946 1 618 . 1 . 1 85 85 ARG C C 13 179.731 0.000 . 1 . . . . . 85 ARG C . 50946 1 619 . 1 . 1 85 85 ARG CA C 13 61.987 0.000 . 1 . . . . . 85 ARG CA . 50946 1 620 . 1 . 1 85 85 ARG CB C 13 34.796 0.000 . 1 . . . . . 85 ARG CB . 50946 1 621 . 1 . 1 85 85 ARG N N 15 121.963 0.058 . 1 . . . . . 85 ARG N . 50946 1 622 . 1 . 1 86 86 GLU H H 1 8.959 0.006 . 1 . . . . . 86 GLU H . 50946 1 623 . 1 . 1 86 86 GLU HA H 1 3.991 0.003 . 1 . . . . . 86 GLU HA . 50946 1 624 . 1 . 1 86 86 GLU C C 13 177.257 0.000 . 1 . . . . . 86 GLU C . 50946 1 625 . 1 . 1 86 86 GLU CA C 13 59.433 0.000 . 1 . . . . . 86 GLU CA . 50946 1 626 . 1 . 1 86 86 GLU CB C 13 28.783 0.000 . 1 . . . . . 86 GLU CB . 50946 1 627 . 1 . 1 86 86 GLU N N 15 117.122 0.067 . 1 . . . . . 86 GLU N . 50946 1 628 . 1 . 1 87 87 ASN H H 1 7.312 0.003 . 1 . . . . . 87 ASN H . 50946 1 629 . 1 . 1 87 87 ASN HA H 1 4.660 0.007 . 1 . . . . . 87 ASN HA . 50946 1 630 . 1 . 1 87 87 ASN HB2 H 1 2.594 0.008 . 2 . . . . . 87 ASN HB2 . 50946 1 631 . 1 . 1 87 87 ASN HB3 H 1 2.833 0.008 . 2 . . . . . 87 ASN HB3 . 50946 1 632 . 1 . 1 87 87 ASN C C 13 175.679 0.004 . 1 . . . . . 87 ASN C . 50946 1 633 . 1 . 1 87 87 ASN CA C 13 52.809 0.011 . 1 . . . . . 87 ASN CA . 50946 1 634 . 1 . 1 87 87 ASN CB C 13 39.216 0.097 . 1 . . . . . 87 ASN CB . 50946 1 635 . 1 . 1 87 87 ASN N N 15 114.903 0.040 . 1 . . . . . 87 ASN N . 50946 1 636 . 1 . 1 88 88 GLY H H 1 7.870 0.006 . 1 . . . . . 88 GLY H . 50946 1 637 . 1 . 1 88 88 GLY C C 13 174.797 0.000 . 1 . . . . . 88 GLY C . 50946 1 638 . 1 . 1 88 88 GLY CA C 13 47.055 0.028 . 1 . . . . . 88 GLY CA . 50946 1 639 . 1 . 1 88 88 GLY N N 15 106.730 0.023 . 1 . . . . . 88 GLY N . 50946 1 640 . 1 . 1 89 89 THR H H 1 7.495 0.004 . 1 . . . . . 89 THR H . 50946 1 641 . 1 . 1 89 89 THR C C 13 173.087 0.004 . 1 . . . . . 89 THR C . 50946 1 642 . 1 . 1 89 89 THR CA C 13 58.546 0.012 . 1 . . . . . 89 THR CA . 50946 1 643 . 1 . 1 89 89 THR CB C 13 73.205 0.013 . 1 . . . . . 89 THR CB . 50946 1 644 . 1 . 1 89 89 THR N N 15 107.563 0.034 . 1 . . . . . 89 THR N . 50946 1 645 . 1 . 1 90 90 VAL H H 1 8.474 0.010 . 1 . . . . . 90 VAL H . 50946 1 646 . 1 . 1 90 90 VAL HA H 1 5.162 0.007 . 1 . . . . . 90 VAL HA . 50946 1 647 . 1 . 1 90 90 VAL C C 13 174.971 0.022 . 1 . . . . . 90 VAL C . 50946 1 648 . 1 . 1 90 90 VAL CA C 13 58.683 0.129 . 1 . . . . . 90 VAL CA . 50946 1 649 . 1 . 1 90 90 VAL CB C 13 35.308 0.000 . 1 . . . . . 90 VAL CB . 50946 1 650 . 1 . 1 90 90 VAL N N 15 111.667 0.067 . 1 . . . . . 90 VAL N . 50946 1 651 . 1 . 1 91 91 SER H H 1 9.217 0.007 . 1 . . . . . 91 SER H . 50946 1 652 . 1 . 1 91 91 SER HA H 1 6.025 0.013 . 1 . . . . . 91 SER HA . 50946 1 653 . 1 . 1 91 91 SER HB2 H 1 3.712 0.010 . 2 . . . . . 91 SER HB2 . 50946 1 654 . 1 . 1 91 91 SER HB3 H 1 3.889 0.010 . 2 . . . . . 91 SER HB3 . 50946 1 655 . 1 . 1 91 91 SER C C 13 172.807 0.000 . 1 . . . . . 91 SER C . 50946 1 656 . 1 . 1 91 91 SER CA C 13 56.504 0.024 . 1 . . . . . 91 SER CA . 50946 1 657 . 1 . 1 91 91 SER CB C 13 67.209 0.065 . 1 . . . . . 91 SER CB . 50946 1 658 . 1 . 1 91 91 SER N N 15 115.426 0.085 . 1 . . . . . 91 SER N . 50946 1 659 . 1 . 1 92 92 ARG H H 1 8.703 0.024 . 1 . . . . . 92 ARG H . 50946 1 660 . 1 . 1 92 92 ARG C C 13 173.264 0.000 . 1 . . . . . 92 ARG C . 50946 1 661 . 1 . 1 92 92 ARG CA C 13 53.810 0.022 . 1 . . . . . 92 ARG CA . 50946 1 662 . 1 . 1 92 92 ARG CB C 13 34.835 0.000 . 1 . . . . . 92 ARG CB . 50946 1 663 . 1 . 1 92 92 ARG CG C 13 25.173 0.000 . 1 . . . . . 92 ARG CG . 50946 1 664 . 1 . 1 92 92 ARG N N 15 119.575 0.139 . 1 . . . . . 92 ARG N . 50946 1 665 . 1 . 1 93 93 TYR H H 1 8.757 0.012 . 1 . . . . . 93 TYR H . 50946 1 666 . 1 . 1 93 93 TYR HA H 1 5.020 0.002 . 1 . . . . . 93 TYR HA . 50946 1 667 . 1 . 1 93 93 TYR C C 13 175.540 0.000 . 1 . . . . . 93 TYR C . 50946 1 668 . 1 . 1 93 93 TYR CA C 13 57.085 0.079 . 1 . . . . . 93 TYR CA . 50946 1 669 . 1 . 1 93 93 TYR CB C 13 38.948 0.000 . 1 . . . . . 93 TYR CB . 50946 1 670 . 1 . 1 93 93 TYR N N 15 126.354 0.158 . 1 . . . . . 93 TYR N . 50946 1 671 . 1 . 1 94 94 GLU H H 1 8.674 0.026 . 1 . . . . . 94 GLU H . 50946 1 672 . 1 . 1 94 94 GLU HA H 1 4.299 0.007 . 1 . . . . . 94 GLU HA . 50946 1 673 . 1 . 1 94 94 GLU HB2 H 1 1.351 0.010 . 1 . . . . . 94 GLU HB2 . 50946 1 674 . 1 . 1 94 94 GLU HG2 H 1 1.593 0.000 . 1 . . . . . 94 GLU HG2 . 50946 1 675 . 1 . 1 94 94 GLU CA C 13 55.689 0.081 . 1 . . . . . 94 GLU CA . 50946 1 676 . 1 . 1 94 94 GLU CB C 13 32.169 0.021 . 1 . . . . . 94 GLU CB . 50946 1 677 . 1 . 1 94 94 GLU CG C 13 35.201 0.000 . 1 . . . . . 94 GLU CG . 50946 1 678 . 1 . 1 94 94 GLU N N 15 126.857 0.285 . 1 . . . . . 94 GLU N . 50946 1 679 . 1 . 1 95 95 GLY H H 1 8.900 0.009 . 1 . . . . . 95 GLY H . 50946 1 680 . 1 . 1 95 95 GLY CA C 13 46.901 0.081 . 1 . . . . . 95 GLY CA . 50946 1 681 . 1 . 1 95 95 GLY N N 15 116.571 0.054 . 1 . . . . . 95 GLY N . 50946 1 682 . 1 . 1 96 96 GLY H H 1 8.311 0.019 . 1 . . . . . 96 GLY H . 50946 1 683 . 1 . 1 96 96 GLY C C 13 173.047 0.006 . 1 . . . . . 96 GLY C . 50946 1 684 . 1 . 1 96 96 GLY CA C 13 45.137 0.027 . 1 . . . . . 96 GLY CA . 50946 1 685 . 1 . 1 96 96 GLY N N 15 106.209 0.103 . 1 . . . . . 96 GLY N . 50946 1 686 . 1 . 1 97 97 ARG H H 1 7.233 0.024 . 1 . . . . . 97 ARG H . 50946 1 687 . 1 . 1 97 97 ARG C C 13 172.715 0.017 . 1 . . . . . 97 ARG C . 50946 1 688 . 1 . 1 97 97 ARG CA C 13 54.190 0.022 . 1 . . . . . 97 ARG CA . 50946 1 689 . 1 . 1 97 97 ARG CB C 13 32.711 0.031 . 1 . . . . . 97 ARG CB . 50946 1 690 . 1 . 1 97 97 ARG N N 15 117.950 0.088 . 1 . . . . . 97 ARG N . 50946 1 691 . 1 . 1 98 98 GLU H H 1 8.335 0.004 . 1 . . . . . 98 GLU H . 50946 1 692 . 1 . 1 98 98 GLU C C 13 175.978 0.016 . 1 . . . . . 98 GLU C . 50946 1 693 . 1 . 1 98 98 GLU CA C 13 55.531 0.007 . 1 . . . . . 98 GLU CA . 50946 1 694 . 1 . 1 98 98 GLU CB C 13 31.471 0.039 . 1 . . . . . 98 GLU CB . 50946 1 695 . 1 . 1 98 98 GLU N N 15 122.079 0.070 . 1 . . . . . 98 GLU N . 50946 1 696 . 1 . 1 99 99 HIS H H 1 9.214 0.005 . 1 . . . . . 99 HIS H . 50946 1 697 . 1 . 1 99 99 HIS HA H 1 4.797 0.001 . 1 . . . . . 99 HIS HA . 50946 1 698 . 1 . 1 99 99 HIS HB2 H 1 2.629 0.016 . 2 . . . . . 99 HIS HB2 . 50946 1 699 . 1 . 1 99 99 HIS HB3 H 1 3.022 0.000 . 2 . . . . . 99 HIS HB3 . 50946 1 700 . 1 . 1 99 99 HIS C C 13 174.352 0.008 . 1 . . . . . 99 HIS C . 50946 1 701 . 1 . 1 99 99 HIS CA C 13 55.253 0.049 . 1 . . . . . 99 HIS CA . 50946 1 702 . 1 . 1 99 99 HIS CB C 13 34.395 0.095 . 1 . . . . . 99 HIS CB . 50946 1 703 . 1 . 1 99 99 HIS N N 15 127.406 0.077 . 1 . . . . . 99 HIS N . 50946 1 704 . 1 . 1 100 100 VAL H H 1 8.706 0.011 . 1 . . . . . 100 VAL H . 50946 1 705 . 1 . 1 100 100 VAL HA H 1 5.086 0.000 . 1 . . . . . 100 VAL HA . 50946 1 706 . 1 . 1 100 100 VAL HB H 1 1.788 0.010 . 1 . . . . . 100 VAL HB . 50946 1 707 . 1 . 1 100 100 VAL HG11 H 1 0.727 0.004 . 2 . . . . . 100 VAL HG11 . 50946 1 708 . 1 . 1 100 100 VAL HG12 H 1 0.727 0.004 . 2 . . . . . 100 VAL HG12 . 50946 1 709 . 1 . 1 100 100 VAL HG13 H 1 0.727 0.004 . 2 . . . . . 100 VAL HG13 . 50946 1 710 . 1 . 1 100 100 VAL HG21 H 1 0.823 0.003 . 2 . . . . . 100 VAL HG21 . 50946 1 711 . 1 . 1 100 100 VAL HG22 H 1 0.823 0.003 . 2 . . . . . 100 VAL HG22 . 50946 1 712 . 1 . 1 100 100 VAL HG23 H 1 0.823 0.003 . 2 . . . . . 100 VAL HG23 . 50946 1 713 . 1 . 1 100 100 VAL C C 13 175.973 0.014 . 1 . . . . . 100 VAL C . 50946 1 714 . 1 . 1 100 100 VAL CA C 13 61.424 0.038 . 1 . . . . . 100 VAL CA . 50946 1 715 . 1 . 1 100 100 VAL CB C 13 35.180 0.021 . 1 . . . . . 100 VAL CB . 50946 1 716 . 1 . 1 100 100 VAL CG1 C 13 21.158 0.000 . 2 . . . . . 100 VAL CG1 . 50946 1 717 . 1 . 1 100 100 VAL CG2 C 13 20.921 0.007 . 2 . . . . . 100 VAL CG2 . 50946 1 718 . 1 . 1 100 100 VAL N N 15 122.264 0.076 . 1 . . . . . 100 VAL N . 50946 1 719 . 1 . 1 101 101 ALA H H 1 9.373 0.004 . 1 . . . . . 101 ALA H . 50946 1 720 . 1 . 1 101 101 ALA HA H 1 5.052 0.022 . 1 . . . . . 101 ALA HA . 50946 1 721 . 1 . 1 101 101 ALA C C 13 175.746 0.002 . 1 . . . . . 101 ALA C . 50946 1 722 . 1 . 1 101 101 ALA CA C 13 50.583 0.082 . 1 . . . . . 101 ALA CA . 50946 1 723 . 1 . 1 101 101 ALA CB C 13 21.536 0.000 . 1 . . . . . 101 ALA CB . 50946 1 724 . 1 . 1 101 101 ALA N N 15 133.308 0.053 . 1 . . . . . 101 ALA N . 50946 1 725 . 1 . 1 102 102 HIS H H 1 9.046 0.006 . 1 . . . . . 102 HIS H . 50946 1 726 . 1 . 1 102 102 HIS HA H 1 4.516 0.000 . 1 . . . . . 102 HIS HA . 50946 1 727 . 1 . 1 102 102 HIS C C 13 176.073 0.000 . 1 . . . . . 102 HIS C . 50946 1 728 . 1 . 1 102 102 HIS CA C 13 58.441 0.057 . 1 . . . . . 102 HIS CA . 50946 1 729 . 1 . 1 102 102 HIS N N 15 119.665 0.066 . 1 . . . . . 102 HIS N . 50946 1 730 . 1 . 1 103 103 LEU H H 1 7.528 0.007 . 1 . . . . . 103 LEU H . 50946 1 731 . 1 . 1 103 103 LEU C C 13 174.446 0.000 . 1 . . . . . 103 LEU C . 50946 1 732 . 1 . 1 103 103 LEU CA C 13 54.986 0.000 . 1 . . . . . 103 LEU CA . 50946 1 733 . 1 . 1 103 103 LEU CB C 13 42.335 0.022 . 1 . . . . . 103 LEU CB . 50946 1 734 . 1 . 1 103 103 LEU N N 15 124.242 0.050 . 1 . . . . . 103 LEU N . 50946 1 735 . 1 . 1 104 104 LEU H H 1 8.514 0.006 . 1 . . . . . 104 LEU H . 50946 1 736 . 1 . 1 104 104 LEU HA H 1 4.595 0.014 . 1 . . . . . 104 LEU HA . 50946 1 737 . 1 . 1 104 104 LEU HB2 H 1 1.357 0.002 . 1 . . . . . 104 LEU HB2 . 50946 1 738 . 1 . 1 104 104 LEU C C 13 173.392 0.000 . 1 . . . . . 104 LEU C . 50946 1 739 . 1 . 1 104 104 LEU CA C 13 53.375 0.046 . 1 . . . . . 104 LEU CA . 50946 1 740 . 1 . 1 104 104 LEU CB C 13 45.586 0.000 . 1 . . . . . 104 LEU CB . 50946 1 741 . 1 . 1 104 104 LEU N N 15 128.223 0.137 . 1 . . . . . 104 LEU N . 50946 1 742 . 1 . 1 105 105 PHE H H 1 8.291 0.009 . 1 . . . . . 105 PHE H . 50946 1 743 . 1 . 1 105 105 PHE HA H 1 4.788 0.000 . 1 . . . . . 105 PHE HA . 50946 1 744 . 1 . 1 105 105 PHE C C 13 174.830 0.015 . 1 . . . . . 105 PHE C . 50946 1 745 . 1 . 1 105 105 PHE CA C 13 57.238 0.000 . 1 . . . . . 105 PHE CA . 50946 1 746 . 1 . 1 105 105 PHE CB C 13 41.968 0.000 . 1 . . . . . 105 PHE CB . 50946 1 747 . 1 . 1 105 105 PHE N N 15 117.569 0.100 . 1 . . . . . 105 PHE N . 50946 1 748 . 1 . 1 106 106 LEU H H 1 9.069 0.008 . 1 . . . . . 106 LEU H . 50946 1 749 . 1 . 1 106 106 LEU CA C 13 52.898 0.000 . 1 . . . . . 106 LEU CA . 50946 1 750 . 1 . 1 106 106 LEU N N 15 124.768 0.020 . 1 . . . . . 106 LEU N . 50946 1 751 . 1 . 1 107 107 ARG H H 1 9.549 0.000 . 1 . . . . . 107 ARG H . 50946 1 752 . 1 . 1 107 107 ARG CA C 13 59.374 0.000 . 1 . . . . . 107 ARG CA . 50946 1 753 . 1 . 1 107 107 ARG N N 15 123.042 0.000 . 1 . . . . . 107 ARG N . 50946 1 754 . 1 . 1 108 108 ASP H H 1 8.589 0.011 . 1 . . . . . 108 ASP H . 50946 1 755 . 1 . 1 108 108 ASP C C 13 177.335 0.000 . 1 . . . . . 108 ASP C . 50946 1 756 . 1 . 1 108 108 ASP CA C 13 54.876 0.000 . 1 . . . . . 108 ASP CA . 50946 1 757 . 1 . 1 108 108 ASP CB C 13 42.847 0.000 . 1 . . . . . 108 ASP CB . 50946 1 758 . 1 . 1 108 108 ASP N N 15 121.189 0.048 . 1 . . . . . 108 ASP N . 50946 1 759 . 1 . 1 109 109 THR H H 1 8.202 0.009 . 1 . . . . . 109 THR H . 50946 1 760 . 1 . 1 109 109 THR HA H 1 4.354 0.002 . 1 . . . . . 109 THR HA . 50946 1 761 . 1 . 1 109 109 THR HB H 1 4.546 0.000 . 1 . . . . . 109 THR HB . 50946 1 762 . 1 . 1 109 109 THR HG21 H 1 1.295 0.000 . 1 . . . . . 109 THR HG21 . 50946 1 763 . 1 . 1 109 109 THR HG22 H 1 1.295 0.000 . 1 . . . . . 109 THR HG22 . 50946 1 764 . 1 . 1 109 109 THR HG23 H 1 1.295 0.000 . 1 . . . . . 109 THR HG23 . 50946 1 765 . 1 . 1 109 109 THR C C 13 176.363 0.000 . 1 . . . . . 109 THR C . 50946 1 766 . 1 . 1 109 109 THR CA C 13 63.494 0.027 . 1 . . . . . 109 THR CA . 50946 1 767 . 1 . 1 109 109 THR CB C 13 69.047 0.000 . 1 . . . . . 109 THR CB . 50946 1 768 . 1 . 1 109 109 THR N N 15 115.880 0.067 . 1 . . . . . 109 THR N . 50946 1 769 . 1 . 1 110 110 LYS H H 1 8.938 0.019 . 1 . . . . . 110 LYS H . 50946 1 770 . 1 . 1 110 110 LYS HA H 1 4.575 0.000 . 1 . . . . . 110 LYS HA . 50946 1 771 . 1 . 1 110 110 LYS C C 13 174.070 0.011 . 1 . . . . . 110 LYS C . 50946 1 772 . 1 . 1 110 110 LYS CA C 13 55.817 0.005 . 1 . . . . . 110 LYS CA . 50946 1 773 . 1 . 1 110 110 LYS CB C 13 31.225 0.033 . 1 . . . . . 110 LYS CB . 50946 1 774 . 1 . 1 110 110 LYS N N 15 124.290 0.067 . 1 . . . . . 110 LYS N . 50946 1 775 . 1 . 1 111 111 THR H H 1 7.193 0.004 . 1 . . . . . 111 THR H . 50946 1 776 . 1 . 1 111 111 THR HA H 1 5.279 0.009 . 1 . . . . . 111 THR HA . 50946 1 777 . 1 . 1 111 111 THR HB H 1 4.253 0.013 . 1 . . . . . 111 THR HB . 50946 1 778 . 1 . 1 111 111 THR HG21 H 1 1.096 0.005 . 1 . . . . . 111 THR HG21 . 50946 1 779 . 1 . 1 111 111 THR HG22 H 1 1.096 0.005 . 1 . . . . . 111 THR HG22 . 50946 1 780 . 1 . 1 111 111 THR HG23 H 1 1.096 0.005 . 1 . . . . . 111 THR HG23 . 50946 1 781 . 1 . 1 111 111 THR C C 13 179.045 0.000 . 1 . . . . . 111 THR C . 50946 1 782 . 1 . 1 111 111 THR CA C 13 59.499 0.045 . 1 . . . . . 111 THR CA . 50946 1 783 . 1 . 1 111 111 THR CB C 13 72.589 0.032 . 1 . . . . . 111 THR CB . 50946 1 784 . 1 . 1 111 111 THR N N 15 105.666 0.046 . 1 . . . . . 111 THR N . 50946 1 785 . 1 . 1 112 112 LEU H H 1 8.474 0.009 . 1 . . . . . 112 LEU H . 50946 1 786 . 1 . 1 112 112 LEU HA H 1 4.262 0.002 . 1 . . . . . 112 LEU HA . 50946 1 787 . 1 . 1 112 112 LEU HB2 H 1 0.579 0.010 . 2 . . . . . 112 LEU HB2 . 50946 1 788 . 1 . 1 112 112 LEU HB3 H 1 0.753 0.012 . 2 . . . . . 112 LEU HB3 . 50946 1 789 . 1 . 1 112 112 LEU C C 13 173.215 0.000 . 1 . . . . . 112 LEU C . 50946 1 790 . 1 . 1 112 112 LEU CA C 13 54.998 0.085 . 1 . . . . . 112 LEU CA . 50946 1 791 . 1 . 1 112 112 LEU CB C 13 45.763 0.018 . 1 . . . . . 112 LEU CB . 50946 1 792 . 1 . 1 112 112 LEU N N 15 122.182 0.064 . 1 . . . . . 112 LEU N . 50946 1 793 . 1 . 1 113 113 MET H H 1 8.113 0.005 . 1 . . . . . 113 MET H . 50946 1 794 . 1 . 1 113 113 MET HA H 1 5.605 0.004 . 1 . . . . . 113 MET HA . 50946 1 795 . 1 . 1 113 113 MET HB2 H 1 1.932 0.002 . 1 . . . . . 113 MET HB2 . 50946 1 796 . 1 . 1 113 113 MET C C 13 173.798 0.012 . 1 . . . . . 113 MET C . 50946 1 797 . 1 . 1 113 113 MET CA C 13 53.842 0.006 . 1 . . . . . 113 MET CA . 50946 1 798 . 1 . 1 113 113 MET CB C 13 38.364 0.117 . 1 . . . . . 113 MET CB . 50946 1 799 . 1 . 1 113 113 MET N N 15 120.856 0.068 . 1 . . . . . 113 MET N . 50946 1 800 . 1 . 1 114 114 PHE H H 1 8.429 0.011 . 1 . . . . . 114 PHE H . 50946 1 801 . 1 . 1 114 114 PHE HA H 1 5.662 0.009 . 1 . . . . . 114 PHE HA . 50946 1 802 . 1 . 1 114 114 PHE HB2 H 1 2.277 0.019 . 2 . . . . . 114 PHE HB2 . 50946 1 803 . 1 . 1 114 114 PHE HB3 H 1 2.822 0.011 . 2 . . . . . 114 PHE HB3 . 50946 1 804 . 1 . 1 114 114 PHE C C 13 177.623 0.000 . 1 . . . . . 114 PHE C . 50946 1 805 . 1 . 1 114 114 PHE CA C 13 52.289 0.124 . 1 . . . . . 114 PHE CA . 50946 1 806 . 1 . 1 114 114 PHE CB C 13 39.164 0.000 . 1 . . . . . 114 PHE CB . 50946 1 807 . 1 . 1 114 114 PHE N N 15 119.169 0.025 . 1 . . . . . 114 PHE N . 50946 1 808 . 1 . 1 115 115 GLY H H 1 9.881 0.007 . 1 . . . . . 115 GLY H . 50946 1 809 . 1 . 1 115 115 GLY C C 13 172.902 0.000 . 1 . . . . . 115 GLY C . 50946 1 810 . 1 . 1 115 115 GLY CA C 13 45.250 0.042 . 1 . . . . . 115 GLY CA . 50946 1 811 . 1 . 1 115 115 GLY N N 15 111.193 0.096 . 1 . . . . . 115 GLY N . 50946 1 812 . 1 . 1 116 116 SER H H 1 9.114 0.011 . 1 . . . . . 116 SER H . 50946 1 813 . 1 . 1 116 116 SER HA H 1 4.842 0.003 . 1 . . . . . 116 SER HA . 50946 1 814 . 1 . 1 116 116 SER C C 13 171.467 0.000 . 1 . . . . . 116 SER C . 50946 1 815 . 1 . 1 116 116 SER CA C 13 59.113 0.008 . 1 . . . . . 116 SER CA . 50946 1 816 . 1 . 1 116 116 SER CB C 13 65.590 0.088 . 1 . . . . . 116 SER CB . 50946 1 817 . 1 . 1 116 116 SER N N 15 123.956 0.073 . 1 . . . . . 116 SER N . 50946 1 818 . 1 . 1 117 117 TYR H H 1 9.456 0.017 . 1 . . . . . 117 TYR H . 50946 1 819 . 1 . 1 117 117 TYR HA H 1 4.413 0.004 . 1 . . . . . 117 TYR HA . 50946 1 820 . 1 . 1 117 117 TYR C C 13 176.751 0.000 . 1 . . . . . 117 TYR C . 50946 1 821 . 1 . 1 117 117 TYR CA C 13 57.850 0.016 . 1 . . . . . 117 TYR CA . 50946 1 822 . 1 . 1 117 117 TYR CB C 13 36.221 0.000 . 1 . . . . . 117 TYR CB . 50946 1 823 . 1 . 1 117 117 TYR N N 15 121.471 0.055 . 1 . . . . . 117 TYR N . 50946 1 824 . 1 . 1 118 118 LEU C C 13 176.526 0.000 . 1 . . . . . 118 LEU C . 50946 1 825 . 1 . 1 118 118 LEU CA C 13 58.148 0.006 . 1 . . . . . 118 LEU CA . 50946 1 826 . 1 . 1 118 118 LEU CB C 13 42.358 0.000 . 1 . . . . . 118 LEU CB . 50946 1 827 . 1 . 1 119 119 ASP H H 1 8.613 0.011 . 1 . . . . . 119 ASP H . 50946 1 828 . 1 . 1 119 119 ASP HA H 1 4.670 0.002 . 1 . . . . . 119 ASP HA . 50946 1 829 . 1 . 1 119 119 ASP HB2 H 1 2.641 0.006 . 2 . . . . . 119 ASP HB2 . 50946 1 830 . 1 . 1 119 119 ASP HB3 H 1 2.875 0.005 . 2 . . . . . 119 ASP HB3 . 50946 1 831 . 1 . 1 119 119 ASP C C 13 176.031 0.000 . 1 . . . . . 119 ASP C . 50946 1 832 . 1 . 1 119 119 ASP CA C 13 53.530 0.053 . 1 . . . . . 119 ASP CA . 50946 1 833 . 1 . 1 119 119 ASP CB C 13 40.496 0.048 . 1 . . . . . 119 ASP CB . 50946 1 834 . 1 . 1 119 119 ASP N N 15 113.640 0.042 . 1 . . . . . 119 ASP N . 50946 1 835 . 1 . 1 120 120 ASP H H 1 8.420 0.019 . 1 . . . . . 120 ASP H . 50946 1 836 . 1 . 1 120 120 ASP HA H 1 4.775 0.013 . 1 . . . . . 120 ASP HA . 50946 1 837 . 1 . 1 120 120 ASP HB2 H 1 2.421 0.003 . 2 . . . . . 120 ASP HB2 . 50946 1 838 . 1 . 1 120 120 ASP HB3 H 1 3.018 0.004 . 2 . . . . . 120 ASP HB3 . 50946 1 839 . 1 . 1 120 120 ASP C C 13 175.288 0.007 . 1 . . . . . 120 ASP C . 50946 1 840 . 1 . 1 120 120 ASP CA C 13 52.570 0.000 . 1 . . . . . 120 ASP CA . 50946 1 841 . 1 . 1 120 120 ASP CB C 13 42.725 0.052 . 1 . . . . . 120 ASP CB . 50946 1 842 . 1 . 1 120 120 ASP N N 15 121.670 0.044 . 1 . . . . . 120 ASP N . 50946 1 843 . 1 . 1 121 121 GLU H H 1 8.469 0.007 . 1 . . . . . 121 GLU H . 50946 1 844 . 1 . 1 121 121 GLU C C 13 175.690 0.013 . 1 . . . . . 121 GLU C . 50946 1 845 . 1 . 1 121 121 GLU CA C 13 56.905 0.023 . 1 . . . . . 121 GLU CA . 50946 1 846 . 1 . 1 121 121 GLU CB C 13 29.055 0.011 . 1 . . . . . 121 GLU CB . 50946 1 847 . 1 . 1 121 121 GLU CG C 13 35.167 0.000 . 1 . . . . . 121 GLU CG . 50946 1 848 . 1 . 1 121 121 GLU N N 15 126.695 0.056 . 1 . . . . . 121 GLU N . 50946 1 849 . 1 . 1 122 122 LYS H H 1 7.695 0.005 . 1 . . . . . 122 LYS H . 50946 1 850 . 1 . 1 122 122 LYS C C 13 176.972 0.009 . 1 . . . . . 122 LYS C . 50946 1 851 . 1 . 1 122 122 LYS CA C 13 56.857 0.005 . 1 . . . . . 122 LYS CA . 50946 1 852 . 1 . 1 122 122 LYS CB C 13 32.580 0.079 . 1 . . . . . 122 LYS CB . 50946 1 853 . 1 . 1 122 122 LYS CG C 13 25.112 0.000 . 1 . . . . . 122 LYS CG . 50946 1 854 . 1 . 1 122 122 LYS CD C 13 28.518 0.000 . 1 . . . . . 122 LYS CD . 50946 1 855 . 1 . 1 122 122 LYS N N 15 115.275 0.052 . 1 . . . . . 122 LYS N . 50946 1 856 . 1 . 1 123 123 ASN H H 1 7.489 0.007 . 1 . . . . . 123 ASN H . 50946 1 857 . 1 . 1 123 123 ASN C C 13 174.321 0.000 . 1 . . . . . 123 ASN C . 50946 1 858 . 1 . 1 123 123 ASN CA C 13 54.381 0.026 . 1 . . . . . 123 ASN CA . 50946 1 859 . 1 . 1 123 123 ASN CB C 13 45.022 0.023 . 1 . . . . . 123 ASN CB . 50946 1 860 . 1 . 1 123 123 ASN N N 15 114.943 0.031 . 1 . . . . . 123 ASN N . 50946 1 861 . 1 . 1 124 124 TRP H H 1 7.714 0.004 . 1 . . . . . 124 TRP H . 50946 1 862 . 1 . 1 124 124 TRP C C 13 177.312 0.000 . 1 . . . . . 124 TRP C . 50946 1 863 . 1 . 1 124 124 TRP CA C 13 56.005 0.017 . 1 . . . . . 124 TRP CA . 50946 1 864 . 1 . 1 124 124 TRP CB C 13 30.740 0.000 . 1 . . . . . 124 TRP CB . 50946 1 865 . 1 . 1 124 124 TRP N N 15 120.550 0.029 . 1 . . . . . 124 TRP N . 50946 1 866 . 1 . 1 125 125 GLY H H 1 8.660 0.008 . 1 . . . . . 125 GLY H . 50946 1 867 . 1 . 1 125 125 GLY C C 13 170.626 0.000 . 1 . . . . . 125 GLY C . 50946 1 868 . 1 . 1 125 125 GLY CA C 13 47.347 0.000 . 1 . . . . . 125 GLY CA . 50946 1 869 . 1 . 1 125 125 GLY N N 15 104.727 0.072 . 1 . . . . . 125 GLY N . 50946 1 870 . 1 . 1 126 126 LEU H H 1 7.988 0.013 . 1 . . . . . 126 LEU H . 50946 1 871 . 1 . 1 126 126 LEU HA H 1 5.565 0.003 . 1 . . . . . 126 LEU HA . 50946 1 872 . 1 . 1 126 126 LEU HB2 H 1 1.431 0.000 . 2 . . . . . 126 LEU HB2 . 50946 1 873 . 1 . 1 126 126 LEU HB3 H 1 1.488 0.000 . 2 . . . . . 126 LEU HB3 . 50946 1 874 . 1 . 1 126 126 LEU C C 13 174.568 0.000 . 1 . . . . . 126 LEU C . 50946 1 875 . 1 . 1 126 126 LEU CA C 13 53.091 0.114 . 1 . . . . . 126 LEU CA . 50946 1 876 . 1 . 1 126 126 LEU CB C 13 49.616 0.000 . 1 . . . . . 126 LEU CB . 50946 1 877 . 1 . 1 126 126 LEU N N 15 116.823 0.074 . 1 . . . . . 126 LEU N . 50946 1 878 . 1 . 1 127 127 SER H H 1 8.533 0.010 . 1 . . . . . 127 SER H . 50946 1 879 . 1 . 1 127 127 SER HB2 H 1 3.111 0.000 . 2 . . . . . 127 SER HB2 . 50946 1 880 . 1 . 1 127 127 SER HB3 H 1 3.606 0.000 . 2 . . . . . 127 SER HB3 . 50946 1 881 . 1 . 1 127 127 SER C C 13 171.370 0.000 . 1 . . . . . 127 SER C . 50946 1 882 . 1 . 1 127 127 SER CA C 13 56.261 0.031 . 1 . . . . . 127 SER CA . 50946 1 883 . 1 . 1 127 127 SER CB C 13 65.238 0.147 . 1 . . . . . 127 SER CB . 50946 1 884 . 1 . 1 127 127 SER N N 15 111.894 0.026 . 1 . . . . . 127 SER N . 50946 1 885 . 1 . 1 128 128 PHE H H 1 8.427 0.008 . 1 . . . . . 128 PHE H . 50946 1 886 . 1 . 1 128 128 PHE HA H 1 4.800 0.003 . 1 . . . . . 128 PHE HA . 50946 1 887 . 1 . 1 128 128 PHE C C 13 172.003 0.000 . 1 . . . . . 128 PHE C . 50946 1 888 . 1 . 1 128 128 PHE CA C 13 55.697 0.000 . 1 . . . . . 128 PHE CA . 50946 1 889 . 1 . 1 128 128 PHE CB C 13 42.606 0.000 . 1 . . . . . 128 PHE CB . 50946 1 890 . 1 . 1 128 128 PHE N N 15 124.686 0.054 . 1 . . . . . 128 PHE N . 50946 1 891 . 1 . 1 129 129 TYR H H 1 8.275 0.018 . 1 . . . . . 129 TYR H . 50946 1 892 . 1 . 1 129 129 TYR HA H 1 5.150 0.001 . 1 . . . . . 129 TYR HA . 50946 1 893 . 1 . 1 129 129 TYR C C 13 173.077 0.000 . 1 . . . . . 129 TYR C . 50946 1 894 . 1 . 1 129 129 TYR CA C 13 55.866 0.000 . 1 . . . . . 129 TYR CA . 50946 1 895 . 1 . 1 129 129 TYR CB C 13 42.307 0.029 . 1 . . . . . 129 TYR CB . 50946 1 896 . 1 . 1 129 129 TYR N N 15 126.517 0.048 . 1 . . . . . 129 TYR N . 50946 1 897 . 1 . 1 130 130 ALA H H 1 8.816 0.008 . 1 . . . . . 130 ALA H . 50946 1 898 . 1 . 1 130 130 ALA HA H 1 5.469 0.004 . 1 . . . . . 130 ALA HA . 50946 1 899 . 1 . 1 130 130 ALA HB1 H 1 1.370 0.007 . 1 . . . . . 130 ALA HB1 . 50946 1 900 . 1 . 1 130 130 ALA HB2 H 1 1.370 0.007 . 1 . . . . . 130 ALA HB2 . 50946 1 901 . 1 . 1 130 130 ALA HB3 H 1 1.370 0.007 . 1 . . . . . 130 ALA HB3 . 50946 1 902 . 1 . 1 130 130 ALA C C 13 176.601 0.011 . 1 . . . . . 130 ALA C . 50946 1 903 . 1 . 1 130 130 ALA CA C 13 50.400 0.073 . 1 . . . . . 130 ALA CA . 50946 1 904 . 1 . 1 130 130 ALA CB C 13 23.452 0.006 . 1 . . . . . 130 ALA CB . 50946 1 905 . 1 . 1 130 130 ALA N N 15 120.085 0.058 . 1 . . . . . 130 ALA N . 50946 1 906 . 1 . 1 131 131 ASP H H 1 8.366 0.007 . 1 . . . . . 131 ASP H . 50946 1 907 . 1 . 1 131 131 ASP HA H 1 4.174 0.004 . 1 . . . . . 131 ASP HA . 50946 1 908 . 1 . 1 131 131 ASP HB2 H 1 2.190 0.007 . 2 . . . . . 131 ASP HB2 . 50946 1 909 . 1 . 1 131 131 ASP HB3 H 1 2.652 0.006 . 2 . . . . . 131 ASP HB3 . 50946 1 910 . 1 . 1 131 131 ASP C C 13 174.422 0.002 . 1 . . . . . 131 ASP C . 50946 1 911 . 1 . 1 131 131 ASP CA C 13 54.468 0.000 . 1 . . . . . 131 ASP CA . 50946 1 912 . 1 . 1 131 131 ASP CB C 13 40.345 0.056 . 1 . . . . . 131 ASP CB . 50946 1 913 . 1 . 1 131 131 ASP N N 15 120.350 0.041 . 1 . . . . . 131 ASP N . 50946 1 914 . 1 . 1 132 132 LYS H H 1 7.115 0.008 . 1 . . . . . 132 LYS H . 50946 1 915 . 1 . 1 132 132 LYS C C 13 173.013 0.000 . 1 . . . . . 132 LYS C . 50946 1 916 . 1 . 1 132 132 LYS CA C 13 53.062 0.000 . 1 . . . . . 132 LYS CA . 50946 1 917 . 1 . 1 132 132 LYS CB C 13 35.042 0.000 . 1 . . . . . 132 LYS CB . 50946 1 918 . 1 . 1 132 132 LYS N N 15 119.202 0.033 . 1 . . . . . 132 LYS N . 50946 1 919 . 1 . 1 133 133 PRO C C 13 175.144 0.000 . 1 . . . . . 133 PRO C . 50946 1 920 . 1 . 1 133 133 PRO CA C 13 62.730 0.051 . 1 . . . . . 133 PRO CA . 50946 1 921 . 1 . 1 133 133 PRO CB C 13 30.215 0.000 . 1 . . . . . 133 PRO CB . 50946 1 922 . 1 . 1 134 134 GLU H H 1 6.531 0.011 . 1 . . . . . 134 GLU H . 50946 1 923 . 1 . 1 134 134 GLU HA H 1 4.394 0.000 . 1 . . . . . 134 GLU HA . 50946 1 924 . 1 . 1 134 134 GLU C C 13 174.960 0.004 . 1 . . . . . 134 GLU C . 50946 1 925 . 1 . 1 134 134 GLU CA C 13 54.674 0.000 . 1 . . . . . 134 GLU CA . 50946 1 926 . 1 . 1 134 134 GLU CB C 13 31.875 0.000 . 1 . . . . . 134 GLU CB . 50946 1 927 . 1 . 1 134 134 GLU CG C 13 35.942 0.000 . 1 . . . . . 134 GLU CG . 50946 1 928 . 1 . 1 134 134 GLU N N 15 115.898 0.047 . 1 . . . . . 134 GLU N . 50946 1 929 . 1 . 1 135 135 THR H H 1 8.216 0.007 . 1 . . . . . 135 THR H . 50946 1 930 . 1 . 1 135 135 THR HA H 1 4.574 0.000 . 1 . . . . . 135 THR HA . 50946 1 931 . 1 . 1 135 135 THR C C 13 175.347 0.001 . 1 . . . . . 135 THR C . 50946 1 932 . 1 . 1 135 135 THR CA C 13 59.620 0.000 . 1 . . . . . 135 THR CA . 50946 1 933 . 1 . 1 135 135 THR CB C 13 71.618 0.000 . 1 . . . . . 135 THR CB . 50946 1 934 . 1 . 1 135 135 THR N N 15 113.072 0.066 . 1 . . . . . 135 THR N . 50946 1 935 . 1 . 1 136 136 THR H H 1 8.590 0.009 . 1 . . . . . 136 THR H . 50946 1 936 . 1 . 1 136 136 THR HA H 1 4.563 0.008 . 1 . . . . . 136 THR HA . 50946 1 937 . 1 . 1 136 136 THR HB H 1 4.342 0.008 . 1 . . . . . 136 THR HB . 50946 1 938 . 1 . 1 136 136 THR HG21 H 1 0.912 0.002 . 1 . . . . . 136 THR HG21 . 50946 1 939 . 1 . 1 136 136 THR HG22 H 1 0.912 0.002 . 1 . . . . . 136 THR HG22 . 50946 1 940 . 1 . 1 136 136 THR HG23 H 1 0.912 0.002 . 1 . . . . . 136 THR HG23 . 50946 1 941 . 1 . 1 136 136 THR C C 13 176.060 0.000 . 1 . . . . . 136 THR C . 50946 1 942 . 1 . 1 136 136 THR CA C 13 60.221 0.013 . 1 . . . . . 136 THR CA . 50946 1 943 . 1 . 1 136 136 THR CB C 13 71.559 0.046 . 1 . . . . . 136 THR CB . 50946 1 944 . 1 . 1 136 136 THR N N 15 112.420 0.082 . 1 . . . . . 136 THR N . 50946 1 945 . 1 . 1 137 137 LYS H H 1 8.984 0.006 . 1 . . . . . 137 LYS H . 50946 1 946 . 1 . 1 137 137 LYS C C 13 179.740 0.000 . 1 . . . . . 137 LYS C . 50946 1 947 . 1 . 1 137 137 LYS CA C 13 59.542 0.035 . 1 . . . . . 137 LYS CA . 50946 1 948 . 1 . 1 137 137 LYS CB C 13 31.723 0.044 . 1 . . . . . 137 LYS CB . 50946 1 949 . 1 . 1 137 137 LYS N N 15 121.985 0.061 . 1 . . . . . 137 LYS N . 50946 1 950 . 1 . 1 138 138 GLU H H 1 8.765 0.015 . 1 . . . . . 138 GLU H . 50946 1 951 . 1 . 1 138 138 GLU C C 13 179.670 0.005 . 1 . . . . . 138 GLU C . 50946 1 952 . 1 . 1 138 138 GLU CA C 13 60.380 0.049 . 1 . . . . . 138 GLU CA . 50946 1 953 . 1 . 1 138 138 GLU CB C 13 28.658 0.097 . 1 . . . . . 138 GLU CB . 50946 1 954 . 1 . 1 138 138 GLU N N 15 120.980 0.041 . 1 . . . . . 138 GLU N . 50946 1 955 . 1 . 1 139 139 GLN H H 1 7.788 0.006 . 1 . . . . . 139 GLN H . 50946 1 956 . 1 . 1 139 139 GLN C C 13 179.116 0.002 . 1 . . . . . 139 GLN C . 50946 1 957 . 1 . 1 139 139 GLN CA C 13 58.899 0.032 . 1 . . . . . 139 GLN CA . 50946 1 958 . 1 . 1 139 139 GLN CB C 13 29.595 0.054 . 1 . . . . . 139 GLN CB . 50946 1 959 . 1 . 1 139 139 GLN N N 15 120.487 0.040 . 1 . . . . . 139 GLN N . 50946 1 960 . 1 . 1 140 140 LEU H H 1 7.893 0.005 . 1 . . . . . 140 LEU H . 50946 1 961 . 1 . 1 140 140 LEU HA H 1 3.690 0.002 . 1 . . . . . 140 LEU HA . 50946 1 962 . 1 . 1 140 140 LEU HB2 H 1 1.294 0.013 . 2 . . . . . 140 LEU HB2 . 50946 1 963 . 1 . 1 140 140 LEU HB3 H 1 1.525 0.008 . 2 . . . . . 140 LEU HB3 . 50946 1 964 . 1 . 1 140 140 LEU HG H 1 0.753 0.003 . 1 . . . . . 140 LEU HG . 50946 1 965 . 1 . 1 140 140 LEU HD11 H 1 0.715 0.000 . 1 . . . . . 140 LEU HD11 . 50946 1 966 . 1 . 1 140 140 LEU HD12 H 1 0.715 0.000 . 1 . . . . . 140 LEU HD12 . 50946 1 967 . 1 . 1 140 140 LEU HD13 H 1 0.715 0.000 . 1 . . . . . 140 LEU HD13 . 50946 1 968 . 1 . 1 140 140 LEU C C 13 178.000 0.004 . 1 . . . . . 140 LEU C . 50946 1 969 . 1 . 1 140 140 LEU CA C 13 57.016 0.021 . 1 . . . . . 140 LEU CA . 50946 1 970 . 1 . 1 140 140 LEU CB C 13 41.588 0.037 . 1 . . . . . 140 LEU CB . 50946 1 971 . 1 . 1 140 140 LEU CG C 13 24.743 0.003 . 1 . . . . . 140 LEU CG . 50946 1 972 . 1 . 1 140 140 LEU CD1 C 13 24.118 0.006 . 1 . . . . . 140 LEU CD1 . 50946 1 973 . 1 . 1 140 140 LEU N N 15 119.806 0.053 . 1 . . . . . 140 LEU N . 50946 1 974 . 1 . 1 141 141 GLY H H 1 8.119 0.005 . 1 . . . . . 141 GLY H . 50946 1 975 . 1 . 1 141 141 GLY C C 13 176.473 0.003 . 1 . . . . . 141 GLY C . 50946 1 976 . 1 . 1 141 141 GLY CA C 13 47.427 0.008 . 1 . . . . . 141 GLY CA . 50946 1 977 . 1 . 1 141 141 GLY N N 15 105.919 0.029 . 1 . . . . . 141 GLY N . 50946 1 978 . 1 . 1 142 142 GLU H H 1 7.304 0.018 . 1 . . . . . 142 GLU H . 50946 1 979 . 1 . 1 142 142 GLU C C 13 179.013 0.004 . 1 . . . . . 142 GLU C . 50946 1 980 . 1 . 1 142 142 GLU CA C 13 60.129 0.041 . 1 . . . . . 142 GLU CA . 50946 1 981 . 1 . 1 142 142 GLU CB C 13 30.486 0.000 . 1 . . . . . 142 GLU CB . 50946 1 982 . 1 . 1 142 142 GLU N N 15 119.983 0.079 . 1 . . . . . 142 GLU N . 50946 1 983 . 1 . 1 143 143 PHE H H 1 6.804 0.014 . 1 . . . . . 143 PHE H . 50946 1 984 . 1 . 1 143 143 PHE C C 13 176.825 0.005 . 1 . . . . . 143 PHE C . 50946 1 985 . 1 . 1 143 143 PHE CA C 13 59.476 0.009 . 1 . . . . . 143 PHE CA . 50946 1 986 . 1 . 1 143 143 PHE CB C 13 36.846 0.000 . 1 . . . . . 143 PHE CB . 50946 1 987 . 1 . 1 143 143 PHE N N 15 121.876 0.022 . 1 . . . . . 143 PHE N . 50946 1 988 . 1 . 1 144 144 TYR H H 1 8.111 0.009 . 1 . . . . . 144 TYR H . 50946 1 989 . 1 . 1 144 144 TYR C C 13 178.121 0.007 . 1 . . . . . 144 TYR C . 50946 1 990 . 1 . 1 144 144 TYR CA C 13 57.988 0.026 . 1 . . . . . 144 TYR CA . 50946 1 991 . 1 . 1 144 144 TYR CB C 13 35.717 0.000 . 1 . . . . . 144 TYR CB . 50946 1 992 . 1 . 1 144 144 TYR N N 15 117.899 0.055 . 1 . . . . . 144 TYR N . 50946 1 993 . 1 . 1 145 145 GLU H H 1 7.713 0.006 . 1 . . . . . 145 GLU H . 50946 1 994 . 1 . 1 145 145 GLU C C 13 178.589 0.017 . 1 . . . . . 145 GLU C . 50946 1 995 . 1 . 1 145 145 GLU CA C 13 59.458 0.057 . 1 . . . . . 145 GLU CA . 50946 1 996 . 1 . 1 145 145 GLU CB C 13 29.804 0.000 . 1 . . . . . 145 GLU CB . 50946 1 997 . 1 . 1 145 145 GLU CG C 13 36.960 0.000 . 1 . . . . . 145 GLU CG . 50946 1 998 . 1 . 1 145 145 GLU N N 15 118.843 0.046 . 1 . . . . . 145 GLU N . 50946 1 999 . 1 . 1 146 146 ALA H H 1 7.179 0.011 . 1 . . . . . 146 ALA H . 50946 1 1000 . 1 . 1 146 146 ALA HA H 1 3.871 0.004 . 1 . . . . . 146 ALA HA . 50946 1 1001 . 1 . 1 146 146 ALA HB1 H 1 1.209 0.008 . 1 . . . . . 146 ALA HB1 . 50946 1 1002 . 1 . 1 146 146 ALA HB2 H 1 1.209 0.008 . 1 . . . . . 146 ALA HB2 . 50946 1 1003 . 1 . 1 146 146 ALA HB3 H 1 1.209 0.008 . 1 . . . . . 146 ALA HB3 . 50946 1 1004 . 1 . 1 146 146 ALA C C 13 178.979 0.005 . 1 . . . . . 146 ALA C . 50946 1 1005 . 1 . 1 146 146 ALA CA C 13 55.164 0.043 . 1 . . . . . 146 ALA CA . 50946 1 1006 . 1 . 1 146 146 ALA CB C 13 18.117 0.028 . 1 . . . . . 146 ALA CB . 50946 1 1007 . 1 . 1 146 146 ALA N N 15 123.410 0.042 . 1 . . . . . 146 ALA N . 50946 1 1008 . 1 . 1 147 147 LEU H H 1 7.691 0.010 . 1 . . . . . 147 LEU H . 50946 1 1009 . 1 . 1 147 147 LEU C C 13 180.057 0.015 . 1 . . . . . 147 LEU C . 50946 1 1010 . 1 . 1 147 147 LEU CA C 13 57.808 0.010 . 1 . . . . . 147 LEU CA . 50946 1 1011 . 1 . 1 147 147 LEU CB C 13 40.636 0.001 . 1 . . . . . 147 LEU CB . 50946 1 1012 . 1 . 1 147 147 LEU N N 15 118.340 0.068 . 1 . . . . . 147 LEU N . 50946 1 1013 . 1 . 1 148 148 ASP H H 1 8.020 0.003 . 1 . . . . . 148 ASP H . 50946 1 1014 . 1 . 1 148 148 ASP HA H 1 4.249 0.008 . 1 . . . . . 148 ASP HA . 50946 1 1015 . 1 . 1 148 148 ASP HB2 H 1 2.516 0.003 . 2 . . . . . 148 ASP HB2 . 50946 1 1016 . 1 . 1 148 148 ASP HB3 H 1 2.831 0.004 . 2 . . . . . 148 ASP HB3 . 50946 1 1017 . 1 . 1 148 148 ASP C C 13 180.877 0.016 . 1 . . . . . 148 ASP C . 50946 1 1018 . 1 . 1 148 148 ASP CA C 13 57.064 0.005 . 1 . . . . . 148 ASP CA . 50946 1 1019 . 1 . 1 148 148 ASP CB C 13 39.615 0.047 . 1 . . . . . 148 ASP CB . 50946 1 1020 . 1 . 1 148 148 ASP N N 15 119.422 0.049 . 1 . . . . . 148 ASP N . 50946 1 1021 . 1 . 1 149 149 CYS H H 1 7.579 0.005 . 1 . . . . . 149 CYS H . 50946 1 1022 . 1 . 1 149 149 CYS C C 13 175.310 0.000 . 1 . . . . . 149 CYS C . 50946 1 1023 . 1 . 1 149 149 CYS CA C 13 60.243 0.047 . 1 . . . . . 149 CYS CA . 50946 1 1024 . 1 . 1 149 149 CYS CB C 13 42.532 0.005 . 1 . . . . . 149 CYS CB . 50946 1 1025 . 1 . 1 149 149 CYS N N 15 120.431 0.029 . 1 . . . . . 149 CYS N . 50946 1 1026 . 1 . 1 150 150 LEU H H 1 6.942 0.005 . 1 . . . . . 150 LEU H . 50946 1 1027 . 1 . 1 150 150 LEU HA H 1 3.765 0.008 . 1 . . . . . 150 LEU HA . 50946 1 1028 . 1 . 1 150 150 LEU HB2 H 1 0.745 0.000 . 2 . . . . . 150 LEU HB2 . 50946 1 1029 . 1 . 1 150 150 LEU HB3 H 1 1.154 0.000 . 2 . . . . . 150 LEU HB3 . 50946 1 1030 . 1 . 1 150 150 LEU HD11 H 1 0.069 0.002 . 2 . . . . . 150 LEU HD11 . 50946 1 1031 . 1 . 1 150 150 LEU HD12 H 1 0.069 0.002 . 2 . . . . . 150 LEU HD12 . 50946 1 1032 . 1 . 1 150 150 LEU HD13 H 1 0.069 0.002 . 2 . . . . . 150 LEU HD13 . 50946 1 1033 . 1 . 1 150 150 LEU HD21 H 1 -0.669 0.009 . 2 . . . . . 150 LEU HD21 . 50946 1 1034 . 1 . 1 150 150 LEU HD22 H 1 -0.669 0.009 . 2 . . . . . 150 LEU HD22 . 50946 1 1035 . 1 . 1 150 150 LEU HD23 H 1 -0.669 0.009 . 2 . . . . . 150 LEU HD23 . 50946 1 1036 . 1 . 1 150 150 LEU C C 13 174.280 0.007 . 1 . . . . . 150 LEU C . 50946 1 1037 . 1 . 1 150 150 LEU CA C 13 54.281 0.058 . 1 . . . . . 150 LEU CA . 50946 1 1038 . 1 . 1 150 150 LEU CB C 13 40.901 0.063 . 1 . . . . . 150 LEU CB . 50946 1 1039 . 1 . 1 150 150 LEU CD1 C 13 19.907 0.000 . 2 . . . . . 150 LEU CD1 . 50946 1 1040 . 1 . 1 150 150 LEU CD2 C 13 25.330 0.007 . 2 . . . . . 150 LEU CD2 . 50946 1 1041 . 1 . 1 150 150 LEU N N 15 118.493 0.043 . 1 . . . . . 150 LEU N . 50946 1 1042 . 1 . 1 151 151 ARG H H 1 7.694 0.007 . 1 . . . . . 151 ARG H . 50946 1 1043 . 1 . 1 151 151 ARG C C 13 176.044 0.004 . 1 . . . . . 151 ARG C . 50946 1 1044 . 1 . 1 151 151 ARG CA C 13 56.939 0.045 . 1 . . . . . 151 ARG CA . 50946 1 1045 . 1 . 1 151 151 ARG CB C 13 26.644 0.066 . 1 . . . . . 151 ARG CB . 50946 1 1046 . 1 . 1 151 151 ARG N N 15 114.179 0.064 . 1 . . . . . 151 ARG N . 50946 1 1047 . 1 . 1 152 152 ILE H H 1 7.476 0.007 . 1 . . . . . 152 ILE H . 50946 1 1048 . 1 . 1 152 152 ILE HA H 1 4.522 0.004 . 1 . . . . . 152 ILE HA . 50946 1 1049 . 1 . 1 152 152 ILE HB H 1 1.314 0.001 . 1 . . . . . 152 ILE HB . 50946 1 1050 . 1 . 1 152 152 ILE HG21 H 1 0.783 0.004 . 1 . . . . . 152 ILE HG21 . 50946 1 1051 . 1 . 1 152 152 ILE HG22 H 1 0.783 0.004 . 1 . . . . . 152 ILE HG22 . 50946 1 1052 . 1 . 1 152 152 ILE HG23 H 1 0.783 0.004 . 1 . . . . . 152 ILE HG23 . 50946 1 1053 . 1 . 1 152 152 ILE HD11 H 1 0.751 0.000 . 1 . . . . . 152 ILE HD11 . 50946 1 1054 . 1 . 1 152 152 ILE HD12 H 1 0.751 0.000 . 1 . . . . . 152 ILE HD12 . 50946 1 1055 . 1 . 1 152 152 ILE HD13 H 1 0.751 0.000 . 1 . . . . . 152 ILE HD13 . 50946 1 1056 . 1 . 1 152 152 ILE C C 13 174.019 0.000 . 1 . . . . . 152 ILE C . 50946 1 1057 . 1 . 1 152 152 ILE CA C 13 58.635 0.007 . 1 . . . . . 152 ILE CA . 50946 1 1058 . 1 . 1 152 152 ILE CB C 13 39.917 0.075 . 1 . . . . . 152 ILE CB . 50946 1 1059 . 1 . 1 152 152 ILE CG2 C 13 16.539 0.000 . 1 . . . . . 152 ILE CG2 . 50946 1 1060 . 1 . 1 152 152 ILE CD1 C 13 14.142 0.009 . 1 . . . . . 152 ILE CD1 . 50946 1 1061 . 1 . 1 152 152 ILE N N 15 122.166 0.040 . 1 . . . . . 152 ILE N . 50946 1 1062 . 1 . 1 153 153 PRO C C 13 177.688 0.004 . 1 . . . . . 153 PRO C . 50946 1 1063 . 1 . 1 153 153 PRO CA C 13 62.501 0.000 . 1 . . . . . 153 PRO CA . 50946 1 1064 . 1 . 1 153 153 PRO CB C 13 32.612 0.000 . 1 . . . . . 153 PRO CB . 50946 1 1065 . 1 . 1 153 153 PRO CG C 13 27.654 0.000 . 1 . . . . . 153 PRO CG . 50946 1 1066 . 1 . 1 154 154 ARG H H 1 8.385 0.003 . 1 . . . . . 154 ARG H . 50946 1 1067 . 1 . 1 154 154 ARG C C 13 178.556 0.013 . 1 . . . . . 154 ARG C . 50946 1 1068 . 1 . 1 154 154 ARG CA C 13 58.305 0.000 . 1 . . . . . 154 ARG CA . 50946 1 1069 . 1 . 1 154 154 ARG CB C 13 29.517 0.000 . 1 . . . . . 154 ARG CB . 50946 1 1070 . 1 . 1 154 154 ARG N N 15 122.142 0.045 . 1 . . . . . 154 ARG N . 50946 1 1071 . 1 . 1 155 155 SER H H 1 7.870 0.005 . 1 . . . . . 155 SER H . 50946 1 1072 . 1 . 1 155 155 SER C C 13 175.146 0.000 . 1 . . . . . 155 SER C . 50946 1 1073 . 1 . 1 155 155 SER CA C 13 59.757 0.000 . 1 . . . . . 155 SER CA . 50946 1 1074 . 1 . 1 155 155 SER CB C 13 62.921 0.000 . 1 . . . . . 155 SER CB . 50946 1 1075 . 1 . 1 155 155 SER N N 15 111.752 0.026 . 1 . . . . . 155 SER N . 50946 1 1076 . 1 . 1 156 156 ASP H H 1 7.655 0.005 . 1 . . . . . 156 ASP H . 50946 1 1077 . 1 . 1 156 156 ASP HA H 1 4.799 0.002 . 1 . . . . . 156 ASP HA . 50946 1 1078 . 1 . 1 156 156 ASP HB2 H 1 2.603 0.008 . 2 . . . . . 156 ASP HB2 . 50946 1 1079 . 1 . 1 156 156 ASP HB3 H 1 2.942 0.014 . 2 . . . . . 156 ASP HB3 . 50946 1 1080 . 1 . 1 156 156 ASP C C 13 175.540 0.003 . 1 . . . . . 156 ASP C . 50946 1 1081 . 1 . 1 156 156 ASP CA C 13 54.860 0.000 . 1 . . . . . 156 ASP CA . 50946 1 1082 . 1 . 1 156 156 ASP CB C 13 40.280 0.031 . 1 . . . . . 156 ASP CB . 50946 1 1083 . 1 . 1 156 156 ASP N N 15 123.346 0.086 . 1 . . . . . 156 ASP N . 50946 1 1084 . 1 . 1 157 157 VAL H H 1 7.060 0.012 . 1 . . . . . 157 VAL H . 50946 1 1085 . 1 . 1 157 157 VAL HA H 1 4.001 0.004 . 1 . . . . . 157 VAL HA . 50946 1 1086 . 1 . 1 157 157 VAL HB H 1 1.923 0.011 . 1 . . . . . 157 VAL HB . 50946 1 1087 . 1 . 1 157 157 VAL HG11 H 1 0.345 0.005 . 2 . . . . . 157 VAL HG11 . 50946 1 1088 . 1 . 1 157 157 VAL HG12 H 1 0.345 0.005 . 2 . . . . . 157 VAL HG12 . 50946 1 1089 . 1 . 1 157 157 VAL HG13 H 1 0.345 0.005 . 2 . . . . . 157 VAL HG13 . 50946 1 1090 . 1 . 1 157 157 VAL HG21 H 1 0.904 0.004 . 2 . . . . . 157 VAL HG21 . 50946 1 1091 . 1 . 1 157 157 VAL HG22 H 1 0.904 0.004 . 2 . . . . . 157 VAL HG22 . 50946 1 1092 . 1 . 1 157 157 VAL HG23 H 1 0.904 0.004 . 2 . . . . . 157 VAL HG23 . 50946 1 1093 . 1 . 1 157 157 VAL C C 13 175.203 0.013 . 1 . . . . . 157 VAL C . 50946 1 1094 . 1 . 1 157 157 VAL CA C 13 63.186 0.000 . 1 . . . . . 157 VAL CA . 50946 1 1095 . 1 . 1 157 157 VAL CB C 13 32.438 0.019 . 1 . . . . . 157 VAL CB . 50946 1 1096 . 1 . 1 157 157 VAL CG1 C 13 25.808 0.000 . 2 . . . . . 157 VAL CG1 . 50946 1 1097 . 1 . 1 157 157 VAL CG2 C 13 23.489 0.012 . 2 . . . . . 157 VAL CG2 . 50946 1 1098 . 1 . 1 157 157 VAL N N 15 120.890 0.086 . 1 . . . . . 157 VAL N . 50946 1 1099 . 1 . 1 158 158 MET H H 1 9.066 0.006 . 1 . . . . . 158 MET H . 50946 1 1100 . 1 . 1 158 158 MET C C 13 174.247 0.008 . 1 . . . . . 158 MET C . 50946 1 1101 . 1 . 1 158 158 MET CA C 13 54.316 0.000 . 1 . . . . . 158 MET CA . 50946 1 1102 . 1 . 1 158 158 MET CB C 13 34.254 0.000 . 1 . . . . . 158 MET CB . 50946 1 1103 . 1 . 1 158 158 MET CG C 13 32.510 0.000 . 1 . . . . . 158 MET CG . 50946 1 1104 . 1 . 1 158 158 MET N N 15 128.403 0.069 . 1 . . . . . 158 MET N . 50946 1 1105 . 1 . 1 159 159 TYR H H 1 8.543 0.006 . 1 . . . . . 159 TYR H . 50946 1 1106 . 1 . 1 159 159 TYR C C 13 177.467 0.013 . 1 . . . . . 159 TYR C . 50946 1 1107 . 1 . 1 159 159 TYR CA C 13 57.044 0.000 . 1 . . . . . 159 TYR CA . 50946 1 1108 . 1 . 1 159 159 TYR CB C 13 41.917 0.000 . 1 . . . . . 159 TYR CB . 50946 1 1109 . 1 . 1 159 159 TYR N N 15 118.480 0.074 . 1 . . . . . 159 TYR N . 50946 1 1110 . 1 . 1 160 160 THR H H 1 7.740 0.009 . 1 . . . . . 160 THR H . 50946 1 1111 . 1 . 1 160 160 THR HA H 1 4.323 0.001 . 1 . . . . . 160 THR HA . 50946 1 1112 . 1 . 1 160 160 THR HB H 1 4.394 0.004 . 1 . . . . . 160 THR HB . 50946 1 1113 . 1 . 1 160 160 THR HG21 H 1 1.043 0.002 . 1 . . . . . 160 THR HG21 . 50946 1 1114 . 1 . 1 160 160 THR HG22 H 1 1.043 0.002 . 1 . . . . . 160 THR HG22 . 50946 1 1115 . 1 . 1 160 160 THR HG23 H 1 1.043 0.002 . 1 . . . . . 160 THR HG23 . 50946 1 1116 . 1 . 1 160 160 THR C C 13 174.314 0.009 . 1 . . . . . 160 THR C . 50946 1 1117 . 1 . 1 160 160 THR CA C 13 60.989 0.026 . 1 . . . . . 160 THR CA . 50946 1 1118 . 1 . 1 160 160 THR CB C 13 70.856 0.019 . 1 . . . . . 160 THR CB . 50946 1 1119 . 1 . 1 160 160 THR N N 15 113.141 0.092 . 1 . . . . . 160 THR N . 50946 1 1120 . 1 . 1 161 161 ASP H H 1 8.544 0.010 . 1 . . . . . 161 ASP H . 50946 1 1121 . 1 . 1 161 161 ASP HA H 1 5.058 0.006 . 1 . . . . . 161 ASP HA . 50946 1 1122 . 1 . 1 161 161 ASP C C 13 176.312 0.000 . 1 . . . . . 161 ASP C . 50946 1 1123 . 1 . 1 161 161 ASP CA C 13 52.630 0.064 . 1 . . . . . 161 ASP CA . 50946 1 1124 . 1 . 1 161 161 ASP CB C 13 41.932 0.075 . 1 . . . . . 161 ASP CB . 50946 1 1125 . 1 . 1 161 161 ASP N N 15 122.265 0.070 . 1 . . . . . 161 ASP N . 50946 1 1126 . 1 . 1 162 162 TRP H H 1 9.185 0.011 . 1 . . . . . 162 TRP H . 50946 1 1127 . 1 . 1 162 162 TRP HA H 1 4.620 0.000 . 1 . . . . . 162 TRP HA . 50946 1 1128 . 1 . 1 162 162 TRP C C 13 178.091 0.004 . 1 . . . . . 162 TRP C . 50946 1 1129 . 1 . 1 162 162 TRP CA C 13 59.052 0.004 . 1 . . . . . 162 TRP CA . 50946 1 1130 . 1 . 1 162 162 TRP CB C 13 30.338 0.000 . 1 . . . . . 162 TRP CB . 50946 1 1131 . 1 . 1 162 162 TRP N N 15 126.472 0.019 . 1 . . . . . 162 TRP N . 50946 1 1132 . 1 . 1 163 163 LYS H H 1 8.079 0.004 . 1 . . . . . 163 LYS H . 50946 1 1133 . 1 . 1 163 163 LYS C C 13 177.796 0.001 . 1 . . . . . 163 LYS C . 50946 1 1134 . 1 . 1 163 163 LYS CA C 13 58.096 0.027 . 1 . . . . . 163 LYS CA . 50946 1 1135 . 1 . 1 163 163 LYS CB C 13 31.202 0.040 . 1 . . . . . 163 LYS CB . 50946 1 1136 . 1 . 1 163 163 LYS CG C 13 24.965 0.000 . 1 . . . . . 163 LYS CG . 50946 1 1137 . 1 . 1 163 163 LYS CD C 13 28.585 0.000 . 1 . . . . . 163 LYS CD . 50946 1 1138 . 1 . 1 163 163 LYS N N 15 116.691 0.065 . 1 . . . . . 163 LYS N . 50946 1 1139 . 1 . 1 164 164 LYS H H 1 8.024 0.004 . 1 . . . . . 164 LYS H . 50946 1 1140 . 1 . 1 164 164 LYS C C 13 175.971 0.012 . 1 . . . . . 164 LYS C . 50946 1 1141 . 1 . 1 164 164 LYS CA C 13 55.100 0.034 . 1 . . . . . 164 LYS CA . 50946 1 1142 . 1 . 1 164 164 LYS CB C 13 33.275 0.000 . 1 . . . . . 164 LYS CB . 50946 1 1143 . 1 . 1 164 164 LYS CG C 13 25.564 0.000 . 1 . . . . . 164 LYS CG . 50946 1 1144 . 1 . 1 164 164 LYS CD C 13 28.980 0.000 . 1 . . . . . 164 LYS CD . 50946 1 1145 . 1 . 1 164 164 LYS N N 15 117.323 0.052 . 1 . . . . . 164 LYS N . 50946 1 1146 . 1 . 1 165 165 ASP H H 1 7.082 0.006 . 1 . . . . . 165 ASP H . 50946 1 1147 . 1 . 1 165 165 ASP HA H 1 4.033 0.007 . 1 . . . . . 165 ASP HA . 50946 1 1148 . 1 . 1 165 165 ASP C C 13 176.464 0.004 . 1 . . . . . 165 ASP C . 50946 1 1149 . 1 . 1 165 165 ASP CA C 13 57.012 0.038 . 1 . . . . . 165 ASP CA . 50946 1 1150 . 1 . 1 165 165 ASP CB C 13 42.640 0.010 . 1 . . . . . 165 ASP CB . 50946 1 1151 . 1 . 1 165 165 ASP N N 15 118.282 0.060 . 1 . . . . . 165 ASP N . 50946 1 1152 . 1 . 1 166 166 LYS H H 1 8.560 0.006 . 1 . . . . . 166 LYS H . 50946 1 1153 . 1 . 1 166 166 LYS C C 13 177.215 0.013 . 1 . . . . . 166 LYS C . 50946 1 1154 . 1 . 1 166 166 LYS CA C 13 53.409 0.015 . 1 . . . . . 166 LYS CA . 50946 1 1155 . 1 . 1 166 166 LYS N N 15 123.828 0.039 . 1 . . . . . 166 LYS N . 50946 1 1156 . 1 . 1 167 167 CYS H H 1 9.270 0.018 . 1 . . . . . 167 CYS H . 50946 1 1157 . 1 . 1 167 167 CYS CA C 13 54.312 0.055 . 1 . . . . . 167 CYS CA . 50946 1 1158 . 1 . 1 167 167 CYS CB C 13 44.023 0.000 . 1 . . . . . 167 CYS CB . 50946 1 1159 . 1 . 1 167 167 CYS N N 15 117.840 0.029 . 1 . . . . . 167 CYS N . 50946 1 1160 . 1 . 1 168 168 GLU H H 1 11.021 0.005 . 1 . . . . . 168 GLU H . 50946 1 1161 . 1 . 1 168 168 GLU CA C 13 62.689 0.000 . 1 . . . . . 168 GLU CA . 50946 1 1162 . 1 . 1 168 168 GLU CB C 13 34.493 0.000 . 1 . . . . . 168 GLU CB . 50946 1 1163 . 1 . 1 168 168 GLU N N 15 129.517 0.025 . 1 . . . . . 168 GLU N . 50946 1 1164 . 1 . 1 169 169 PRO C C 13 178.129 0.000 . 1 . . . . . 169 PRO C . 50946 1 1165 . 1 . 1 169 169 PRO CA C 13 65.437 0.000 . 1 . . . . . 169 PRO CA . 50946 1 1166 . 1 . 1 169 169 PRO CB C 13 31.299 0.067 . 1 . . . . . 169 PRO CB . 50946 1 1167 . 1 . 1 169 169 PRO CG C 13 28.251 0.000 . 1 . . . . . 169 PRO CG . 50946 1 1168 . 1 . 1 170 170 LEU H H 1 7.391 0.015 . 1 . . . . . 170 LEU H . 50946 1 1169 . 1 . 1 170 170 LEU C C 13 178.499 0.003 . 1 . . . . . 170 LEU C . 50946 1 1170 . 1 . 1 170 170 LEU CA C 13 56.374 0.034 . 1 . . . . . 170 LEU CA . 50946 1 1171 . 1 . 1 170 170 LEU CB C 13 41.983 0.017 . 1 . . . . . 170 LEU CB . 50946 1 1172 . 1 . 1 170 170 LEU CG C 13 27.927 0.000 . 1 . . . . . 170 LEU CG . 50946 1 1173 . 1 . 1 170 170 LEU CD1 C 13 24.681 0.000 . 1 . . . . . 170 LEU CD1 . 50946 1 1174 . 1 . 1 170 170 LEU N N 15 117.860 0.029 . 1 . . . . . 170 LEU N . 50946 1 1175 . 1 . 1 171 171 GLU H H 1 7.734 0.005 . 1 . . . . . 171 GLU H . 50946 1 1176 . 1 . 1 171 171 GLU C C 13 177.389 0.018 . 1 . . . . . 171 GLU C . 50946 1 1177 . 1 . 1 171 171 GLU CA C 13 58.643 0.063 . 1 . . . . . 171 GLU CA . 50946 1 1178 . 1 . 1 171 171 GLU CB C 13 29.615 0.034 . 1 . . . . . 171 GLU CB . 50946 1 1179 . 1 . 1 171 171 GLU CG C 13 36.013 0.000 . 1 . . . . . 171 GLU CG . 50946 1 1180 . 1 . 1 171 171 GLU N N 15 120.098 0.040 . 1 . . . . . 171 GLU N . 50946 1 1181 . 1 . 1 172 172 LYS H H 1 7.586 0.005 . 1 . . . . . 172 LYS H . 50946 1 1182 . 1 . 1 172 172 LYS C C 13 176.669 0.007 . 1 . . . . . 172 LYS C . 50946 1 1183 . 1 . 1 172 172 LYS CA C 13 56.852 0.037 . 1 . . . . . 172 LYS CA . 50946 1 1184 . 1 . 1 172 172 LYS CB C 13 32.776 0.072 . 1 . . . . . 172 LYS CB . 50946 1 1185 . 1 . 1 172 172 LYS CG C 13 24.952 0.000 . 1 . . . . . 172 LYS CG . 50946 1 1186 . 1 . 1 172 172 LYS CD C 13 28.908 0.000 . 1 . . . . . 172 LYS CD . 50946 1 1187 . 1 . 1 172 172 LYS N N 15 118.368 0.071 . 1 . . . . . 172 LYS N . 50946 1 1188 . 1 . 1 173 173 GLN H H 1 7.836 0.007 . 1 . . . . . 173 GLN H . 50946 1 1189 . 1 . 1 173 173 GLN C C 13 175.108 0.007 . 1 . . . . . 173 GLN C . 50946 1 1190 . 1 . 1 173 173 GLN CA C 13 55.897 0.020 . 1 . . . . . 173 GLN CA . 50946 1 1191 . 1 . 1 173 173 GLN CB C 13 29.425 0.090 . 1 . . . . . 173 GLN CB . 50946 1 1192 . 1 . 1 173 173 GLN CG C 13 33.861 0.000 . 1 . . . . . 173 GLN CG . 50946 1 1193 . 1 . 1 173 173 GLN N N 15 119.915 0.081 . 1 . . . . . 173 GLN N . 50946 1 1194 . 1 . 1 174 174 HIS H H 1 7.628 0.007 . 1 . . . . . 174 HIS H . 50946 1 1195 . 1 . 1 174 174 HIS C C 13 179.818 0.000 . 1 . . . . . 174 HIS C . 50946 1 1196 . 1 . 1 174 174 HIS CA C 13 56.969 0.000 . 1 . . . . . 174 HIS CA . 50946 1 1197 . 1 . 1 174 174 HIS CB C 13 31.687 0.000 . 1 . . . . . 174 HIS CB . 50946 1 1198 . 1 . 1 174 174 HIS N N 15 126.510 0.060 . 1 . . . . . 174 HIS N . 50946 1 stop_ save_