data_50205 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50205 _Entry.Title ; Solution NMR resonance assignments for segmentally labelled C-terminal fragment of plant villin-4 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-25 _Entry.Accession_date 2020-02-25 _Entry.Last_release_date 2020-02-26 _Entry.Original_release_date 2020-02-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 ; The sample consisted of the following fragments: N-terminal FH8 (affinity tag) fused via the TEV protease recognition ENLYFQG site with a 35-residue intrinsically disordered region (IDR) and C-terminal 63-residue headpiece domain (HP63) of plant villin-4 protein. A sortase recognition site LPETGG was inserted between the the IDR and HP63 fragments. Utilization of sortase-mediated ligation allowed preparation of the segmentally labelled sample , in which the N-terminal FH8-IDR portion was labelled with 13C and 15N nuclei whereas the C-terminal HP63 domain was not labelled. In the linked paper, the details of the segmental labelling procedure, difficulties encountered and overcome are discussed. Also presented is preliminary structure/dynamics analysis of the IDR portion in the context of the adjacent HP63 domain. ; _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 Kristina Boyko . V. . . 50205 2 Serge Smirnov . L. . 0000-0001-8583-0342 50205 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry, Western Washington University' . 50205 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50205 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 284 50205 '15N chemical shifts' 97 50205 '1H chemical shifts' 97 50205 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 1 . . 2020-03-20 . original BMRB . 50205 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50205 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Sortase-Mediated Segmental Labeling: A Method for Segmental Assignment of Intrinsically Disordered Regions in Proteins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Kristina Boyko . V. . . 50205 1 2 Serge Smirnov . L. . . 50205 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'AUC, analytical ultracentrifugation' 50205 1 'HSQC, heteronuclear single quantum coherence spectra' 50205 1 'IDR, intrinsically disordered region' 50205 1 'LC-ESI-MS, liquid chromatography electrospray ionization mass spectrometry' 50205 1 'NMR, nuclear magnetic resonance' 50205 1 'SML, sortase-mediated ligation' 50205 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50205 _Assembly.ID 1 _Assembly.Name FH8-IDR-HP63 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FH8-IDR-HP63 1 $entity_1 . . yes native no no . 'Single-component assembly' . 50205 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50205 _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 ; PSVQEVEKLLHVLDRNGDGK VSAEELKAFADDSKCPLDSN KIKAFIKEHDKNKDGKLDLK ELVSILSSGTSENLYFQGEE KKENDKEEGSMSSRIESLTI QEDAKEGVEDEEDGLPETGG LPAHPYDRLKTTSTDPVSDI DVTRREAYLSSEEFKEKFGM TKEAFYKLPKWKQNKFKMAV QLF ; _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 183 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state N/A _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment F8-IDR-HP63 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'FH8: affinity tag for lab use' 50205 1 'HP63: actin binding domain' 50205 1 'IDR: putative regulatory and structural role(s).' 50205 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 . PRO . 50205 1 2 . SER . 50205 1 3 . VAL . 50205 1 4 . GLN . 50205 1 5 . GLU . 50205 1 6 . VAL . 50205 1 7 . GLU . 50205 1 8 . LYS . 50205 1 9 . LEU . 50205 1 10 . LEU . 50205 1 11 . HIS . 50205 1 12 . VAL . 50205 1 13 . LEU . 50205 1 14 . ASP . 50205 1 15 . ARG . 50205 1 16 . ASN . 50205 1 17 . GLY . 50205 1 18 . ASP . 50205 1 19 . GLY . 50205 1 20 . LYS . 50205 1 21 . VAL . 50205 1 22 . SER . 50205 1 23 . ALA . 50205 1 24 . GLU . 50205 1 25 . GLU . 50205 1 26 . LEU . 50205 1 27 . LYS . 50205 1 28 . ALA . 50205 1 29 . PHE . 50205 1 30 . ALA . 50205 1 31 . ASP . 50205 1 32 . ASP . 50205 1 33 . SER . 50205 1 34 . LYS . 50205 1 35 . CYS . 50205 1 36 . PRO . 50205 1 37 . LEU . 50205 1 38 . ASP . 50205 1 39 . SER . 50205 1 40 . ASN . 50205 1 41 . LYS . 50205 1 42 . ILE . 50205 1 43 . LYS . 50205 1 44 . ALA . 50205 1 45 . PHE . 50205 1 46 . ILE . 50205 1 47 . LYS . 50205 1 48 . GLU . 50205 1 49 . HIS . 50205 1 50 . ASP . 50205 1 51 . LYS . 50205 1 52 . ASN . 50205 1 53 . LYS . 50205 1 54 . ASP . 50205 1 55 . GLY . 50205 1 56 . LYS . 50205 1 57 . LEU . 50205 1 58 . ASP . 50205 1 59 . LEU . 50205 1 60 . LYS . 50205 1 61 . GLU . 50205 1 62 . LEU . 50205 1 63 . VAL . 50205 1 64 . SER . 50205 1 65 . ILE . 50205 1 66 . LEU . 50205 1 67 . SER . 50205 1 68 . SER . 50205 1 69 . GLY . 50205 1 70 . THR . 50205 1 71 . SER . 50205 1 72 . GLU . 50205 1 73 . ASN . 50205 1 74 . LEU . 50205 1 75 . TYR . 50205 1 76 . PHE . 50205 1 77 . GLN . 50205 1 78 . GLY . 50205 1 79 . GLU . 50205 1 80 . GLU . 50205 1 81 . LYS . 50205 1 82 . LYS . 50205 1 83 . GLU . 50205 1 84 . ASN . 50205 1 85 . ASP . 50205 1 86 . LYS . 50205 1 87 . GLU . 50205 1 88 . GLU . 50205 1 89 . GLY . 50205 1 90 . SER . 50205 1 91 . MET . 50205 1 92 . SER . 50205 1 93 . SER . 50205 1 94 . ARG . 50205 1 95 . ILE . 50205 1 96 . GLU . 50205 1 97 . SER . 50205 1 98 . LEU . 50205 1 99 . THR . 50205 1 100 . ILE . 50205 1 101 . GLN . 50205 1 102 . GLU . 50205 1 103 . ASP . 50205 1 104 . ALA . 50205 1 105 . LYS . 50205 1 106 . GLU . 50205 1 107 . GLY . 50205 1 108 . VAL . 50205 1 109 . GLU . 50205 1 110 . ASP . 50205 1 111 . GLU . 50205 1 112 . GLU . 50205 1 113 . ASP . 50205 1 114 . GLY . 50205 1 115 . LEU . 50205 1 116 . PRO . 50205 1 117 . GLU . 50205 1 118 . THR . 50205 1 119 . GLY . 50205 1 120 . GLY . 50205 1 121 . LEU . 50205 1 122 . PRO . 50205 1 123 . ALA . 50205 1 124 . HIS . 50205 1 125 . PRO . 50205 1 126 . TYR . 50205 1 127 . ASP . 50205 1 128 . ARG . 50205 1 129 . LEU . 50205 1 130 . LYS . 50205 1 131 . THR . 50205 1 132 . THR . 50205 1 133 . SER . 50205 1 134 . THR . 50205 1 135 . ASP . 50205 1 136 . PRO . 50205 1 137 . VAL . 50205 1 138 . SER . 50205 1 139 . ASP . 50205 1 140 . ILE . 50205 1 141 . ASP . 50205 1 142 . VAL . 50205 1 143 . THR . 50205 1 144 . ARG . 50205 1 145 . ARG . 50205 1 146 . GLU . 50205 1 147 . ALA . 50205 1 148 . TYR . 50205 1 149 . LEU . 50205 1 150 . SER . 50205 1 151 . SER . 50205 1 152 . GLU . 50205 1 153 . GLU . 50205 1 154 . PHE . 50205 1 155 . LYS . 50205 1 156 . GLU . 50205 1 157 . LYS . 50205 1 158 . PHE . 50205 1 159 . GLY . 50205 1 160 . MET . 50205 1 161 . THR . 50205 1 162 . LYS . 50205 1 163 . GLU . 50205 1 164 . ALA . 50205 1 165 . PHE . 50205 1 166 . TYR . 50205 1 167 . LYS . 50205 1 168 . LEU . 50205 1 169 . PRO . 50205 1 170 . LYS . 50205 1 171 . TRP . 50205 1 172 . LYS . 50205 1 173 . GLN . 50205 1 174 . ASN . 50205 1 175 . LYS . 50205 1 176 . PHE . 50205 1 177 . LYS . 50205 1 178 . MET . 50205 1 179 . ALA . 50205 1 180 . VAL . 50205 1 181 . GLN . 50205 1 182 . LEU . 50205 1 183 . PHE . 50205 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 . PRO 1 1 50205 1 . SER 2 2 50205 1 . VAL 3 3 50205 1 . GLN 4 4 50205 1 . GLU 5 5 50205 1 . VAL 6 6 50205 1 . GLU 7 7 50205 1 . LYS 8 8 50205 1 . LEU 9 9 50205 1 . LEU 10 10 50205 1 . HIS 11 11 50205 1 . VAL 12 12 50205 1 . LEU 13 13 50205 1 . ASP 14 14 50205 1 . ARG 15 15 50205 1 . ASN 16 16 50205 1 . GLY 17 17 50205 1 . ASP 18 18 50205 1 . GLY 19 19 50205 1 . LYS 20 20 50205 1 . VAL 21 21 50205 1 . SER 22 22 50205 1 . ALA 23 23 50205 1 . GLU 24 24 50205 1 . GLU 25 25 50205 1 . LEU 26 26 50205 1 . LYS 27 27 50205 1 . ALA 28 28 50205 1 . PHE 29 29 50205 1 . ALA 30 30 50205 1 . ASP 31 31 50205 1 . ASP 32 32 50205 1 . SER 33 33 50205 1 . LYS 34 34 50205 1 . CYS 35 35 50205 1 . PRO 36 36 50205 1 . LEU 37 37 50205 1 . ASP 38 38 50205 1 . SER 39 39 50205 1 . ASN 40 40 50205 1 . LYS 41 41 50205 1 . ILE 42 42 50205 1 . LYS 43 43 50205 1 . ALA 44 44 50205 1 . PHE 45 45 50205 1 . ILE 46 46 50205 1 . LYS 47 47 50205 1 . GLU 48 48 50205 1 . HIS 49 49 50205 1 . ASP 50 50 50205 1 . LYS 51 51 50205 1 . ASN 52 52 50205 1 . LYS 53 53 50205 1 . ASP 54 54 50205 1 . GLY 55 55 50205 1 . LYS 56 56 50205 1 . LEU 57 57 50205 1 . ASP 58 58 50205 1 . LEU 59 59 50205 1 . LYS 60 60 50205 1 . GLU 61 61 50205 1 . LEU 62 62 50205 1 . VAL 63 63 50205 1 . SER 64 64 50205 1 . ILE 65 65 50205 1 . LEU 66 66 50205 1 . SER 67 67 50205 1 . SER 68 68 50205 1 . GLY 69 69 50205 1 . THR 70 70 50205 1 . SER 71 71 50205 1 . GLU 72 72 50205 1 . ASN 73 73 50205 1 . LEU 74 74 50205 1 . TYR 75 75 50205 1 . PHE 76 76 50205 1 . GLN 77 77 50205 1 . GLY 78 78 50205 1 . GLU 79 79 50205 1 . GLU 80 80 50205 1 . LYS 81 81 50205 1 . LYS 82 82 50205 1 . GLU 83 83 50205 1 . ASN 84 84 50205 1 . ASP 85 85 50205 1 . LYS 86 86 50205 1 . GLU 87 87 50205 1 . GLU 88 88 50205 1 . GLY 89 89 50205 1 . SER 90 90 50205 1 . MET 91 91 50205 1 . SER 92 92 50205 1 . SER 93 93 50205 1 . ARG 94 94 50205 1 . ILE 95 95 50205 1 . GLU 96 96 50205 1 . SER 97 97 50205 1 . LEU 98 98 50205 1 . THR 99 99 50205 1 . ILE 100 100 50205 1 . GLN 101 101 50205 1 . GLU 102 102 50205 1 . ASP 103 103 50205 1 . ALA 104 104 50205 1 . LYS 105 105 50205 1 . GLU 106 106 50205 1 . GLY 107 107 50205 1 . VAL 108 108 50205 1 . GLU 109 109 50205 1 . ASP 110 110 50205 1 . GLU 111 111 50205 1 . GLU 112 112 50205 1 . ASP 113 113 50205 1 . GLY 114 114 50205 1 . LEU 115 115 50205 1 . PRO 116 116 50205 1 . GLU 117 117 50205 1 . THR 118 118 50205 1 . GLY 119 119 50205 1 . GLY 120 120 50205 1 . LEU 121 121 50205 1 . PRO 122 122 50205 1 . ALA 123 123 50205 1 . HIS 124 124 50205 1 . PRO 125 125 50205 1 . TYR 126 126 50205 1 . ASP 127 127 50205 1 . ARG 128 128 50205 1 . LEU 129 129 50205 1 . LYS 130 130 50205 1 . THR 131 131 50205 1 . THR 132 132 50205 1 . SER 133 133 50205 1 . THR 134 134 50205 1 . ASP 135 135 50205 1 . PRO 136 136 50205 1 . VAL 137 137 50205 1 . SER 138 138 50205 1 . ASP 139 139 50205 1 . ILE 140 140 50205 1 . ASP 141 141 50205 1 . VAL 142 142 50205 1 . THR 143 143 50205 1 . ARG 144 144 50205 1 . ARG 145 145 50205 1 . GLU 146 146 50205 1 . ALA 147 147 50205 1 . TYR 148 148 50205 1 . LEU 149 149 50205 1 . SER 150 150 50205 1 . SER 151 151 50205 1 . GLU 152 152 50205 1 . GLU 153 153 50205 1 . PHE 154 154 50205 1 . LYS 155 155 50205 1 . GLU 156 156 50205 1 . LYS 157 157 50205 1 . PHE 158 158 50205 1 . GLY 159 159 50205 1 . MET 160 160 50205 1 . THR 161 161 50205 1 . LYS 162 162 50205 1 . GLU 163 163 50205 1 . ALA 164 164 50205 1 . PHE 165 165 50205 1 . TYR 166 166 50205 1 . LYS 167 167 50205 1 . LEU 168 168 50205 1 . PRO 169 169 50205 1 . LYS 170 170 50205 1 . TRP 171 171 50205 1 . LYS 172 172 50205 1 . GLN 173 173 50205 1 . ASN 174 174 50205 1 . LYS 175 175 50205 1 . PHE 176 176 50205 1 . LYS 177 177 50205 1 . MET 178 178 50205 1 . ALA 179 179 50205 1 . VAL 180 180 50205 1 . GLN 181 181 50205 1 . LEU 182 182 50205 1 . PHE 183 183 50205 1 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 50205 _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 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 50205 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 50205 _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 . . pET-24a(+) . . . 50205 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50205 _Sample.ID 1 _Sample.Name FH8-IDR-HP63 _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 FH8-IDR-HP63 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.10 0.05 0.15 mM . . . . 50205 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50205 1 3 NaN3 'natural abundance' . . . . . . 0.2 . . '% w/v' . . . . 50205 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 50205 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50205 _Sample_condition_list.ID 1 _Sample_condition_list.Name FH8-IDR-HP63 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 50205 1 pH 6.8 . pH 50205 1 pressure 1 . atm 50205 1 temperature 288 . K 50205 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 50205 _Sample_condition_list.ID 2 _Sample_condition_list.Name FH8-IDR-HP63 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 50205 2 pH 6.8 . pH 50205 2 pressure 1 . atm 50205 2 temperature 298 . K 50205 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 50205 _Sample_condition_list.ID 3 _Sample_condition_list.Name FH8-IDR-HP63 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 50205 3 pH 6.8 . pH 50205 3 pressure 1 . atm 50205 3 temperature 318 . K 50205 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50205 _Software.ID 1 _Software.Type . _Software.Name I-PINE _Software.Version . _Software.DOI . _Software.Details ; NMR resonance assignment online server: http://i-pine.nmrfam.wisc.edu/ ; loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID I-PINE 'Automated NMR resonance assignment' 50205 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50205 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.0.0-b77 _Software.DOI . _Software.Details '2D/3D NMR spectra visualization and resonance analysis' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID NMRViewJ '2D/3D NMR spectra visualization and resonance analysis' 50205 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50205 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _Software.DOI . _Software.Details 'NMR data processing and Bruker-to-NMRViewJ conversion' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID NMRPipe 'NMR data processing and Bruker-to-NMRViewJ conversion' 50205 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 50205 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '500 MHz Bruker Avance III HD' _NMR_spectrometer.Details 'room-temperature Smartprobe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '11.7 Tesla, 500 MHz 1H frequency' save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50205 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz Bruker Avance III' _NMR_spectrometer.Details 'helium-cooled TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '14.1 Tesla, 600 MHz 1H frequency' 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 50205 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50205 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50205 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50205 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50205 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50205 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50205 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50205 _Computing_platform.ID 1 _Computing_platform.Name 'Dell Precision T5600' _Computing_platform.Reference_ID . _Computing_platform.Site 'Western Washington University, Department of Chemistry, the Smirnov lab' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 50205 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name FH8_IDR_HP63 _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 H2O HO . . . . ppm 4.76 internal indirect 0.25 . . . . . 50205 1 H 1 H2O HO . . . . ppm 4.76 na direct 1 . . . . . 50205 1 N 15 H2O HO . . . . ppm 4.76 internal indirect 0.1 . . . . . 50205 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 50205 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name FH8_IDR_HP63 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 50205 1 3 '3D HNCACB' . . . 50205 1 4 '3D CBCA(CO)NH' . . . 50205 1 5 '3D HNCO' . . . 50205 1 6 '3D HN(CA)CO' . . . 50205 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 . . 50205 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 SER C C 13 174.55 0.01 . 1 . . . . . 2 SER C . 50205 1 2 . 1 . 1 2 2 SER CA C 13 57.40 0.01 . 1 . . . . . 2 SER CA . 50205 1 3 . 1 . 1 2 2 SER CB C 13 65.30 0.01 . 1 . . . . . 2 SER CB . 50205 1 4 . 1 . 1 3 3 VAL H H 1 8.739 0.001 . 1 . . . . . 3 VAL H . 50205 1 5 . 1 . 1 3 3 VAL C C 13 177.34 0.01 . 1 . . . . . 3 VAL C . 50205 1 6 . 1 . 1 3 3 VAL CA C 13 66.50 0.01 . 1 . . . . . 3 VAL CA . 50205 1 7 . 1 . 1 3 3 VAL CB C 13 31.80 0.01 . 1 . . . . . 3 VAL CB . 50205 1 8 . 1 . 1 3 3 VAL N N 15 121.10 0.01 . 1 . . . . . 3 VAL N . 50205 1 9 . 1 . 1 4 4 GLN H H 1 8.212 0.001 . 1 . . . . . 4 GLN H . 50205 1 10 . 1 . 1 4 4 GLN C C 13 179.05 0.01 . 1 . . . . . 4 GLN C . 50205 1 11 . 1 . 1 4 4 GLN CA C 13 59.50 0.01 . 1 . . . . . 4 GLN CA . 50205 1 12 . 1 . 1 4 4 GLN CB C 13 28.00 0.01 . 1 . . . . . 4 GLN CB . 50205 1 13 . 1 . 1 4 4 GLN N N 15 116.80 0.01 . 1 . . . . . 4 GLN N . 50205 1 14 . 1 . 1 5 5 GLU H H 1 7.763 0.001 . 1 . . . . . 5 GLU H . 50205 1 15 . 1 . 1 5 5 GLU C C 13 178.83 0.01 . 1 . . . . . 5 GLU C . 50205 1 16 . 1 . 1 5 5 GLU CA C 13 59.10 0.01 . 1 . . . . . 5 GLU CA . 50205 1 17 . 1 . 1 5 5 GLU CB C 13 30.00 0.01 . 1 . . . . . 5 GLU CB . 50205 1 18 . 1 . 1 5 5 GLU N N 15 120.25 0.01 . 1 . . . . . 5 GLU N . 50205 1 19 . 1 . 1 6 6 VAL H H 1 8.265 0.001 . 1 . . . . . 6 VAL H . 50205 1 20 . 1 . 1 6 6 VAL C C 13 177.81 0.01 . 1 . . . . . 6 VAL C . 50205 1 21 . 1 . 1 6 6 VAL CA C 13 67.20 0.01 . 1 . . . . . 6 VAL CA . 50205 1 22 . 1 . 1 6 6 VAL CB C 13 31.20 0.01 . 1 . . . . . 6 VAL CB . 50205 1 23 . 1 . 1 6 6 VAL N N 15 118.97 0.01 . 1 . . . . . 6 VAL N . 50205 1 24 . 1 . 1 7 7 GLU H H 1 8.708 0.001 . 1 . . . . . 7 GLU H . 50205 1 25 . 1 . 1 7 7 GLU C C 13 179.10 0.01 . 1 . . . . . 7 GLU C . 50205 1 26 . 1 . 1 7 7 GLU CA C 13 60.30 0.01 . 1 . . . . . 7 GLU CA . 50205 1 27 . 1 . 1 7 7 GLU CB C 13 29.60 0.01 . 1 . . . . . 7 GLU CB . 50205 1 28 . 1 . 1 7 7 GLU N N 15 118.28 0.01 . 1 . . . . . 7 GLU N . 50205 1 29 . 1 . 1 8 8 LYS H H 1 7.670 0.001 . 1 . . . . . 8 LYS H . 50205 1 30 . 1 . 1 8 8 LYS C C 13 179.33 0.01 . 1 . . . . . 8 LYS C . 50205 1 31 . 1 . 1 8 8 LYS CA C 13 59.40 0.01 . 1 . . . . . 8 LYS CA . 50205 1 32 . 1 . 1 8 8 LYS CB C 13 32.20 0.01 . 1 . . . . . 8 LYS CB . 50205 1 33 . 1 . 1 8 8 LYS N N 15 117.84 0.01 . 1 . . . . . 8 LYS N . 50205 1 34 . 1 . 1 9 9 LEU H H 1 7.710 0.001 . 1 . . . . . 9 LEU H . 50205 1 35 . 1 . 1 9 9 LEU C C 13 178.54 0.01 . 1 . . . . . 9 LEU C . 50205 1 36 . 1 . 1 9 9 LEU CA C 13 57.10 0.01 . 1 . . . . . 9 LEU CA . 50205 1 37 . 1 . 1 9 9 LEU CB C 13 43.00 0.01 . 1 . . . . . 9 LEU CB . 50205 1 38 . 1 . 1 9 9 LEU N N 15 118.90 0.01 . 1 . . . . . 9 LEU N . 50205 1 39 . 1 . 1 10 10 LEU H H 1 7.819 0.001 . 1 . . . . . 10 LEU H . 50205 1 40 . 1 . 1 10 10 LEU C C 13 178.39 0.01 . 1 . . . . . 10 LEU C . 50205 1 41 . 1 . 1 10 10 LEU CA C 13 55.20 0.01 . 1 . . . . . 10 LEU CA . 50205 1 42 . 1 . 1 10 10 LEU CB C 13 42.50 0.01 . 1 . . . . . 10 LEU CB . 50205 1 43 . 1 . 1 10 10 LEU N N 15 114.67 0.01 . 1 . . . . . 10 LEU N . 50205 1 44 . 1 . 1 11 11 HIS H H 1 7.983 0.001 . 1 . . . . . 11 HIS H . 50205 1 45 . 1 . 1 11 11 HIS C C 13 177.13 0.01 . 1 . . . . . 11 HIS C . 50205 1 46 . 1 . 1 11 11 HIS CA C 13 59.40 0.01 . 1 . . . . . 11 HIS CA . 50205 1 47 . 1 . 1 11 11 HIS CB C 13 28.90 0.01 . 1 . . . . . 11 HIS CB . 50205 1 48 . 1 . 1 11 11 HIS N N 15 118.63 0.01 . 1 . . . . . 11 HIS N . 50205 1 49 . 1 . 1 12 12 VAL H H 1 7.248 0.001 . 1 . . . . . 12 VAL H . 50205 1 50 . 1 . 1 12 12 VAL C C 13 176.04 0.01 . 1 . . . . . 12 VAL C . 50205 1 51 . 1 . 1 12 12 VAL CA C 13 63.40 0.01 . 1 . . . . . 12 VAL CA . 50205 1 52 . 1 . 1 12 12 VAL CB C 13 31.20 0.01 . 1 . . . . . 12 VAL CB . 50205 1 53 . 1 . 1 12 12 VAL N N 15 114.48 0.01 . 1 . . . . . 12 VAL N . 50205 1 54 . 1 . 1 13 13 LEU H H 1 7.514 0.001 . 1 . . . . . 13 LEU H . 50205 1 55 . 1 . 1 13 13 LEU C C 13 177.26 0.01 . 1 . . . . . 13 LEU C . 50205 1 56 . 1 . 1 13 13 LEU CA C 13 55.10 0.01 . 1 . . . . . 13 LEU CA . 50205 1 57 . 1 . 1 13 13 LEU CB C 13 42.10 0.01 . 1 . . . . . 13 LEU CB . 50205 1 58 . 1 . 1 13 13 LEU N N 15 117.45 0.01 . 1 . . . . . 13 LEU N . 50205 1 59 . 1 . 1 14 14 ASP H H 1 7.517 0.001 . 1 . . . . . 14 ASP H . 50205 1 60 . 1 . 1 14 14 ASP C C 13 177.07 0.01 . 1 . . . . . 14 ASP C . 50205 1 61 . 1 . 1 14 14 ASP CA C 13 52.10 0.01 . 1 . . . . . 14 ASP CA . 50205 1 62 . 1 . 1 14 14 ASP CB C 13 39.10 0.01 . 1 . . . . . 14 ASP CB . 50205 1 63 . 1 . 1 14 14 ASP N N 15 120.54 0.01 . 1 . . . . . 14 ASP N . 50205 1 64 . 1 . 1 15 15 ARG H H 1 7.979 0.001 . 1 . . . . . 15 ARG H . 50205 1 65 . 1 . 1 15 15 ARG C C 13 177.61 0.01 . 1 . . . . . 15 ARG C . 50205 1 66 . 1 . 1 15 15 ARG CA C 13 58.30 0.01 . 1 . . . . . 15 ARG CA . 50205 1 67 . 1 . 1 15 15 ARG CB C 13 30.40 0.01 . 1 . . . . . 15 ARG CB . 50205 1 68 . 1 . 1 15 15 ARG N N 15 121.66 0.01 . 1 . . . . . 15 ARG N . 50205 1 69 . 1 . 1 16 16 ASN H H 1 8.953 0.001 . 1 . . . . . 16 ASN H . 50205 1 70 . 1 . 1 16 16 ASN C C 13 176.11 0.01 . 1 . . . . . 16 ASN C . 50205 1 71 . 1 . 1 16 16 ASN CA C 13 52.60 0.01 . 1 . . . . . 16 ASN CA . 50205 1 72 . 1 . 1 16 16 ASN CB C 13 39.00 0.01 . 1 . . . . . 16 ASN CB . 50205 1 73 . 1 . 1 16 16 ASN N N 15 114.66 0.01 . 1 . . . . . 16 ASN N . 50205 1 74 . 1 . 1 17 17 GLY H H 1 7.706 0.001 . 1 . . . . . 17 GLY H . 50205 1 75 . 1 . 1 17 17 GLY C C 13 173.91 0.01 . 1 . . . . . 17 GLY C . 50205 1 76 . 1 . 1 17 17 GLY CA C 13 46.70 0.01 . 1 . . . . . 17 GLY CA . 50205 1 77 . 1 . 1 17 17 GLY N N 15 109.58 0.01 . 1 . . . . . 17 GLY N . 50205 1 78 . 1 . 1 18 18 ASP H H 1 8.124 0.001 . 1 . . . . . 18 ASP H . 50205 1 79 . 1 . 1 18 18 ASP C C 13 177.45 0.01 . 1 . . . . . 18 ASP C . 50205 1 80 . 1 . 1 18 18 ASP CA C 13 52.40 0.01 . 1 . . . . . 18 ASP CA . 50205 1 81 . 1 . 1 18 18 ASP CB C 13 41.10 0.01 . 1 . . . . . 18 ASP CB . 50205 1 82 . 1 . 1 18 18 ASP N N 15 118.15 0.01 . 1 . . . . . 18 ASP N . 50205 1 83 . 1 . 1 19 19 GLY H H 1 9.945 0.001 . 1 . . . . . 19 GLY H . 50205 1 84 . 1 . 1 19 19 GLY C C 13 173.52 0.01 . 1 . . . . . 19 GLY C . 50205 1 85 . 1 . 1 19 19 GLY CA C 13 46.10 0.01 . 1 . . . . . 19 GLY CA . 50205 1 86 . 1 . 1 19 19 GLY N N 15 112.16 0.01 . 1 . . . . . 19 GLY N . 50205 1 87 . 1 . 1 20 20 LYS H H 1 7.935 0.001 . 1 . . . . . 20 LYS H . 50205 1 88 . 1 . 1 20 20 LYS C C 13 175.52 0.01 . 1 . . . . . 20 LYS C . 50205 1 89 . 1 . 1 20 20 LYS CA C 13 53.60 0.01 . 1 . . . . . 20 LYS CA . 50205 1 90 . 1 . 1 20 20 LYS CB C 13 34.50 0.01 . 1 . . . . . 20 LYS CB . 50205 1 91 . 1 . 1 20 20 LYS N N 15 119.54 0.01 . 1 . . . . . 20 LYS N . 50205 1 92 . 1 . 1 21 21 VAL H H 1 8.851 0.001 . 1 . . . . . 21 VAL H . 50205 1 93 . 1 . 1 21 21 VAL C C 13 174.10 0.01 . 1 . . . . . 21 VAL C . 50205 1 94 . 1 . 1 21 21 VAL CA C 13 58.30 0.01 . 1 . . . . . 21 VAL CA . 50205 1 95 . 1 . 1 21 21 VAL CB C 13 35.20 0.01 . 1 . . . . . 21 VAL CB . 50205 1 96 . 1 . 1 21 21 VAL N N 15 116.14 0.01 . 1 . . . . . 21 VAL N . 50205 1 97 . 1 . 1 22 22 SER H H 1 8.928 0.001 . 1 . . . . . 22 SER H . 50205 1 98 . 1 . 1 22 22 SER C C 13 175.69 0.01 . 1 . . . . . 22 SER C . 50205 1 99 . 1 . 1 22 22 SER CA C 13 57.70 0.01 . 1 . . . . . 22 SER CA . 50205 1 100 . 1 . 1 22 22 SER CB C 13 64.20 0.01 . 1 . . . . . 22 SER CB . 50205 1 101 . 1 . 1 22 22 SER N N 15 120.64 0.01 . 1 . . . . . 22 SER N . 50205 1 102 . 1 . 1 23 23 ALA H H 1 9.097 0.001 . 1 . . . . . 23 ALA H . 50205 1 103 . 1 . 1 23 23 ALA C C 13 179.40 0.01 . 1 . . . . . 23 ALA C . 50205 1 104 . 1 . 1 23 23 ALA CA C 13 55.80 0.01 . 1 . . . . . 23 ALA CA . 50205 1 105 . 1 . 1 23 23 ALA CB C 13 18.30 0.01 . 1 . . . . . 23 ALA CB . 50205 1 106 . 1 . 1 23 23 ALA N N 15 128.27 0.01 . 1 . . . . . 23 ALA N . 50205 1 107 . 1 . 1 24 24 GLU H H 1 8.699 0.001 . 1 . . . . . 24 GLU H . 50205 1 108 . 1 . 1 24 24 GLU C C 13 179.75 0.01 . 1 . . . . . 24 GLU C . 50205 1 109 . 1 . 1 24 24 GLU CA C 13 59.90 0.01 . 1 . . . . . 24 GLU CA . 50205 1 110 . 1 . 1 24 24 GLU CB C 13 29.30 0.01 . 1 . . . . . 24 GLU CB . 50205 1 111 . 1 . 1 24 24 GLU N N 15 116.47 0.01 . 1 . . . . . 24 GLU N . 50205 1 112 . 1 . 1 25 25 GLU H H 1 7.733 0.001 . 1 . . . . . 25 GLU H . 50205 1 113 . 1 . 1 25 25 GLU C C 13 179.68 0.01 . 1 . . . . . 25 GLU C . 50205 1 114 . 1 . 1 25 25 GLU CA C 13 59.20 0.01 . 1 . . . . . 25 GLU CA . 50205 1 115 . 1 . 1 25 25 GLU CB C 13 29.80 0.01 . 1 . . . . . 25 GLU CB . 50205 1 116 . 1 . 1 25 25 GLU N N 15 120.25 0.01 . 1 . . . . . 25 GLU N . 50205 1 117 . 1 . 1 26 26 LEU H H 1 8.294 0.001 . 1 . . . . . 26 LEU H . 50205 1 118 . 1 . 1 26 26 LEU C C 13 177.81 0.01 . 1 . . . . . 26 LEU C . 50205 1 119 . 1 . 1 26 26 LEU CA C 13 57.20 0.01 . 1 . . . . . 26 LEU CA . 50205 1 120 . 1 . 1 26 26 LEU CB C 13 41.70 0.01 . 1 . . . . . 26 LEU CB . 50205 1 121 . 1 . 1 26 26 LEU N N 15 121.99 0.01 . 1 . . . . . 26 LEU N . 50205 1 122 . 1 . 1 27 27 LYS H H 1 8.675 0.001 . 1 . . . . . 27 LYS H . 50205 1 123 . 1 . 1 27 27 LYS C C 13 177.77 0.01 . 1 . . . . . 27 LYS C . 50205 1 124 . 1 . 1 27 27 LYS CA C 13 59.80 0.01 . 1 . . . . . 27 LYS CA . 50205 1 125 . 1 . 1 27 27 LYS CB C 13 32.50 0.01 . 1 . . . . . 27 LYS CB . 50205 1 126 . 1 . 1 27 27 LYS N N 15 120.73 0.01 . 1 . . . . . 27 LYS N . 50205 1 127 . 1 . 1 28 28 ALA H H 1 7.547 0.001 . 1 . . . . . 28 ALA H . 50205 1 128 . 1 . 1 28 28 ALA C C 13 180.37 0.01 . 1 . . . . . 28 ALA C . 50205 1 129 . 1 . 1 28 28 ALA CA C 13 55.20 0.01 . 1 . . . . . 28 ALA CA . 50205 1 130 . 1 . 1 28 28 ALA CB C 13 17.80 0.01 . 1 . . . . . 28 ALA CB . 50205 1 131 . 1 . 1 28 28 ALA N N 15 119.73 0.01 . 1 . . . . . 28 ALA N . 50205 1 132 . 1 . 1 29 29 PHE H H 1 7.764 0.001 . 1 . . . . . 29 PHE H . 50205 1 133 . 1 . 1 29 29 PHE C C 13 176.96 0.01 . 1 . . . . . 29 PHE C . 50205 1 134 . 1 . 1 29 29 PHE CA C 13 60.70 0.01 . 1 . . . . . 29 PHE CA . 50205 1 135 . 1 . 1 29 29 PHE CB C 13 39.50 0.01 . 1 . . . . . 29 PHE CB . 50205 1 136 . 1 . 1 29 29 PHE N N 15 119.57 0.01 . 1 . . . . . 29 PHE N . 50205 1 137 . 1 . 1 30 30 ALA H H 1 8.171 0.001 . 1 . . . . . 30 ALA H . 50205 1 138 . 1 . 1 30 30 ALA C C 13 178.23 0.01 . 1 . . . . . 30 ALA C . 50205 1 139 . 1 . 1 30 30 ALA CA C 13 53.30 0.01 . 1 . . . . . 30 ALA CA . 50205 1 140 . 1 . 1 30 30 ALA CB C 13 18.60 0.01 . 1 . . . . . 30 ALA CB . 50205 1 141 . 1 . 1 30 30 ALA N N 15 119.48 0.01 . 1 . . . . . 30 ALA N . 50205 1 142 . 1 . 1 31 31 ASP H H 1 8.232 0.001 . 1 . . . . . 31 ASP H . 50205 1 143 . 1 . 1 31 31 ASP C C 13 176.39 0.01 . 1 . . . . . 31 ASP C . 50205 1 144 . 1 . 1 31 31 ASP CA C 13 54.80 0.01 . 1 . . . . . 31 ASP CA . 50205 1 145 . 1 . 1 31 31 ASP CB C 13 40.90 0.01 . 1 . . . . . 31 ASP CB . 50205 1 146 . 1 . 1 31 31 ASP N N 15 117.43 0.01 . 1 . . . . . 31 ASP N . 50205 1 147 . 1 . 1 32 32 ASP H H 1 7.057 0.001 . 1 . . . . . 32 ASP H . 50205 1 148 . 1 . 1 32 32 ASP C C 13 178.33 0.01 . 1 . . . . . 32 ASP C . 50205 1 149 . 1 . 1 32 32 ASP CA C 13 54.50 0.01 . 1 . . . . . 32 ASP CA . 50205 1 150 . 1 . 1 32 32 ASP CB C 13 42.40 0.01 . 1 . . . . . 32 ASP CB . 50205 1 151 . 1 . 1 32 32 ASP N N 15 121.30 0.01 . 1 . . . . . 32 ASP N . 50205 1 152 . 1 . 1 34 34 LYS H H 1 8.537 0.001 . 1 . . . . . 34 LYS H . 50205 1 153 . 1 . 1 34 34 LYS C C 13 175.94 0.01 . 1 . . . . . 34 LYS C . 50205 1 154 . 1 . 1 34 34 LYS CA C 13 54.80 0.01 . 1 . . . . . 34 LYS CA . 50205 1 155 . 1 . 1 34 34 LYS CB C 13 31.10 0.01 . 1 . . . . . 34 LYS CB . 50205 1 156 . 1 . 1 34 34 LYS N N 15 120.67 0.01 . 1 . . . . . 34 LYS N . 50205 1 157 . 1 . 1 35 35 CYS H H 1 7.592 0.001 . 1 . . . . . 35 CYS H . 50205 1 158 . 1 . 1 35 35 CYS CA C 13 57.40 0.01 . 1 . . . . . 35 CYS CA . 50205 1 159 . 1 . 1 35 35 CYS CB C 13 27.30 0.01 . 1 . . . . . 35 CYS CB . 50205 1 160 . 1 . 1 35 35 CYS N N 15 122.65 0.01 . 1 . . . . . 35 CYS N . 50205 1 161 . 1 . 1 36 36 PRO CA C 13 63.50 0.01 . 1 . . . . . 36 PRO CA . 50205 1 162 . 1 . 1 36 36 PRO CB C 13 31.90 0.01 . 1 . . . . . 36 PRO CB . 50205 1 163 . 1 . 1 37 37 LEU H H 1 7.384 0.001 . 1 . . . . . 37 LEU H . 50205 1 164 . 1 . 1 37 37 LEU C C 13 174.93 0.01 . 1 . . . . . 37 LEU C . 50205 1 165 . 1 . 1 37 37 LEU CA C 13 52.70 0.01 . 1 . . . . . 37 LEU CA . 50205 1 166 . 1 . 1 37 37 LEU CB C 13 46.30 0.01 . 1 . . . . . 37 LEU CB . 50205 1 167 . 1 . 1 37 37 LEU N N 15 121.47 0.01 . 1 . . . . . 37 LEU N . 50205 1 168 . 1 . 1 38 38 ASP H H 1 8.363 0.001 . 1 . . . . . 38 ASP H . 50205 1 169 . 1 . 1 38 38 ASP C C 13 176.39 0.01 . 1 . . . . . 38 ASP C . 50205 1 170 . 1 . 1 38 38 ASP CA C 13 54.50 0.01 . 1 . . . . . 38 ASP CA . 50205 1 171 . 1 . 1 38 38 ASP CB C 13 40.40 0.01 . 1 . . . . . 38 ASP CB . 50205 1 172 . 1 . 1 38 38 ASP N N 15 117.82 0.01 . 1 . . . . . 38 ASP N . 50205 1 173 . 1 . 1 39 39 SER H H 1 8.433 0.001 . 1 . . . . . 39 SER H . 50205 1 174 . 1 . 1 39 39 SER C C 13 176.30 0.01 . 1 . . . . . 39 SER C . 50205 1 175 . 1 . 1 39 39 SER CA C 13 62.20 0.01 . 1 . . . . . 39 SER CA . 50205 1 176 . 1 . 1 39 39 SER CB C 13 63.60 0.01 . 1 . . . . . 39 SER CB . 50205 1 177 . 1 . 1 39 39 SER N N 15 124.74 0.01 . 1 . . . . . 39 SER N . 50205 1 178 . 1 . 1 40 40 ASN H H 1 8.340 0.001 . 1 . . . . . 40 ASN H . 50205 1 179 . 1 . 1 40 40 ASN C C 13 178.80 0.01 . 1 . . . . . 40 ASN C . 50205 1 180 . 1 . 1 40 40 ASN CA C 13 56.50 0.01 . 1 . . . . . 40 ASN CA . 50205 1 181 . 1 . 1 40 40 ASN CB C 13 37.70 0.01 . 1 . . . . . 40 ASN CB . 50205 1 182 . 1 . 1 40 40 ASN N N 15 119.95 0.01 . 1 . . . . . 40 ASN N . 50205 1 183 . 1 . 1 41 41 LYS H H 1 8.006 0.001 . 1 . . . . . 41 LYS H . 50205 1 184 . 1 . 1 41 41 LYS CA C 13 59.50 0.01 . 1 . . . . . 41 LYS CA . 50205 1 185 . 1 . 1 41 41 LYS CB C 13 33.10 0.01 . 1 . . . . . 41 LYS CB . 50205 1 186 . 1 . 1 41 41 LYS N N 15 121.95 0.01 . 1 . . . . . 41 LYS N . 50205 1 187 . 1 . 1 42 42 ILE H H 1 7.960 0.001 . 1 . . . . . 42 ILE H . 50205 1 188 . 1 . 1 42 42 ILE C C 13 177.48 0.01 . 1 . . . . . 42 ILE C . 50205 1 189 . 1 . 1 42 42 ILE CA C 13 66.50 0.01 . 1 . . . . . 42 ILE CA . 50205 1 190 . 1 . 1 42 42 ILE CB C 13 37.50 0.01 . 1 . . . . . 42 ILE CB . 50205 1 191 . 1 . 1 42 42 ILE N N 15 119.20 0.01 . 1 . . . . . 42 ILE N . 50205 1 192 . 1 . 1 43 43 LYS H H 1 8.496 0.001 . 1 . . . . . 43 LYS H . 50205 1 193 . 1 . 1 43 43 LYS C C 13 179.39 0.01 . 1 . . . . . 43 LYS C . 50205 1 194 . 1 . 1 43 43 LYS CA C 13 60.90 0.01 . 1 . . . . . 43 LYS CA . 50205 1 195 . 1 . 1 43 43 LYS CB C 13 31.80 0.01 . 1 . . . . . 43 LYS CB . 50205 1 196 . 1 . 1 43 43 LYS N N 15 118.82 0.01 . 1 . . . . . 43 LYS N . 50205 1 197 . 1 . 1 44 44 ALA H H 1 8.020 0.001 . 1 . . . . . 44 ALA H . 50205 1 198 . 1 . 1 44 44 ALA C C 13 179.28 0.01 . 1 . . . . . 44 ALA C . 50205 1 199 . 1 . 1 44 44 ALA CA C 13 55.20 0.01 . 1 . . . . . 44 ALA CA . 50205 1 200 . 1 . 1 44 44 ALA CB C 13 18.00 0.01 . 1 . . . . . 44 ALA CB . 50205 1 201 . 1 . 1 44 44 ALA N N 15 122.62 0.01 . 1 . . . . . 44 ALA N . 50205 1 202 . 1 . 1 45 45 PHE H H 1 7.923 0.001 . 1 . . . . . 45 PHE H . 50205 1 203 . 1 . 1 45 45 PHE C C 13 177.78 0.01 . 1 . . . . . 45 PHE C . 50205 1 204 . 1 . 1 45 45 PHE CA C 13 61.10 0.01 . 1 . . . . . 45 PHE CA . 50205 1 205 . 1 . 1 45 45 PHE CB C 13 39.10 0.01 . 1 . . . . . 45 PHE CB . 50205 1 206 . 1 . 1 45 45 PHE N N 15 120.88 0.01 . 1 . . . . . 45 PHE N . 50205 1 207 . 1 . 1 46 46 ILE H H 1 8.272 0.001 . 1 . . . . . 46 ILE H . 50205 1 208 . 1 . 1 46 46 ILE C C 13 177.60 0.01 . 1 . . . . . 46 ILE C . 50205 1 209 . 1 . 1 46 46 ILE CA C 13 65.80 0.01 . 1 . . . . . 46 ILE CA . 50205 1 210 . 1 . 1 46 46 ILE CB C 13 38.70 0.01 . 1 . . . . . 46 ILE CB . 50205 1 211 . 1 . 1 46 46 ILE N N 15 119.32 0.01 . 1 . . . . . 46 ILE N . 50205 1 212 . 1 . 1 47 47 LYS H H 1 7.631 0.001 . 1 . . . . . 47 LYS H . 50205 1 213 . 1 . 1 47 47 LYS C C 13 178.70 0.01 . 1 . . . . . 47 LYS C . 50205 1 214 . 1 . 1 47 47 LYS CA C 13 58.90 0.01 . 1 . . . . . 47 LYS CA . 50205 1 215 . 1 . 1 47 47 LYS CB C 13 32.50 0.01 . 1 . . . . . 47 LYS CB . 50205 1 216 . 1 . 1 47 47 LYS N N 15 117.87 0.01 . 1 . . . . . 47 LYS N . 50205 1 217 . 1 . 1 48 48 GLU H H 1 7.831 0.001 . 1 . . . . . 48 GLU H . 50205 1 218 . 1 . 1 48 48 GLU C C 13 177.25 0.01 . 1 . . . . . 48 GLU C . 50205 1 219 . 1 . 1 48 48 GLU CA C 13 57.60 0.01 . 1 . . . . . 48 GLU CA . 50205 1 220 . 1 . 1 48 48 GLU CB C 13 30.10 0.01 . 1 . . . . . 48 GLU CB . 50205 1 221 . 1 . 1 48 48 GLU N N 15 116.42 0.01 . 1 . . . . . 48 GLU N . 50205 1 222 . 1 . 1 49 49 HIS H H 1 7.647 0.001 . 1 . . . . . 49 HIS H . 50205 1 223 . 1 . 1 49 49 HIS C C 13 175.03 0.01 . 1 . . . . . 49 HIS C . 50205 1 224 . 1 . 1 49 49 HIS CA C 13 56.70 0.01 . 1 . . . . . 49 HIS CA . 50205 1 225 . 1 . 1 49 49 HIS CB C 13 29.60 0.01 . 1 . . . . . 49 HIS CB . 50205 1 226 . 1 . 1 49 49 HIS N N 15 115.92 0.01 . 1 . . . . . 49 HIS N . 50205 1 227 . 1 . 1 50 50 ASP H H 1 8.048 0.001 . 1 . . . . . 50 ASP H . 50205 1 228 . 1 . 1 50 50 ASP C C 13 176.74 0.01 . 1 . . . . . 50 ASP C . 50205 1 229 . 1 . 1 50 50 ASP CA C 13 54.90 0.01 . 1 . . . . . 50 ASP CA . 50205 1 230 . 1 . 1 50 50 ASP CB C 13 40.30 0.01 . 1 . . . . . 50 ASP CB . 50205 1 231 . 1 . 1 50 50 ASP N N 15 121.59 0.01 . 1 . . . . . 50 ASP N . 50205 1 232 . 1 . 1 51 51 LYS H H 1 8.031 0.001 . 1 . . . . . 51 LYS H . 50205 1 233 . 1 . 1 51 51 LYS C C 13 176.86 0.01 . 1 . . . . . 51 LYS C . 50205 1 234 . 1 . 1 51 51 LYS CA C 13 56.30 0.01 . 1 . . . . . 51 LYS CA . 50205 1 235 . 1 . 1 51 51 LYS CB C 13 32.60 0.01 . 1 . . . . . 51 LYS CB . 50205 1 236 . 1 . 1 51 51 LYS N N 15 120.50 0.01 . 1 . . . . . 51 LYS N . 50205 1 237 . 1 . 1 52 52 ASN H H 1 8.375 0.001 . 1 . . . . . 52 ASN H . 50205 1 238 . 1 . 1 52 52 ASN CA C 13 53.00 0.01 . 1 . . . . . 52 ASN CA . 50205 1 239 . 1 . 1 52 52 ASN CB C 13 39.00 0.01 . 1 . . . . . 52 ASN CB . 50205 1 240 . 1 . 1 52 52 ASN N N 15 118.54 0.01 . 1 . . . . . 52 ASN N . 50205 1 241 . 1 . 1 54 54 ASP H H 1 8.184 0.001 . 1 . . . . . 54 ASP H . 50205 1 242 . 1 . 1 54 54 ASP C C 13 176.96 0.01 . 1 . . . . . 54 ASP C . 50205 1 243 . 1 . 1 54 54 ASP CA C 13 53.90 0.01 . 1 . . . . . 54 ASP CA . 50205 1 244 . 1 . 1 54 54 ASP CB C 13 41.00 0.01 . 1 . . . . . 54 ASP CB . 50205 1 245 . 1 . 1 54 54 ASP N N 15 117.52 0.01 . 1 . . . . . 54 ASP N . 50205 1 246 . 1 . 1 55 55 GLY H H 1 8.356 0.001 . 1 . . . . . 55 GLY H . 50205 1 247 . 1 . 1 55 55 GLY CA C 13 46.10 0.01 . 1 . . . . . 55 GLY CA . 50205 1 248 . 1 . 1 55 55 GLY N N 15 108.45 0.01 . 1 . . . . . 55 GLY N . 50205 1 249 . 1 . 1 57 57 LEU H H 1 9.105 0.001 . 1 . . . . . 57 LEU H . 50205 1 250 . 1 . 1 57 57 LEU C C 13 175.40 0.01 . 1 . . . . . 57 LEU C . 50205 1 251 . 1 . 1 57 57 LEU CA C 13 53.60 0.01 . 1 . . . . . 57 LEU CA . 50205 1 252 . 1 . 1 57 57 LEU CB C 13 43.70 0.01 . 1 . . . . . 57 LEU CB . 50205 1 253 . 1 . 1 57 57 LEU N N 15 122.18 0.01 . 1 . . . . . 57 LEU N . 50205 1 254 . 1 . 1 58 58 ASP H H 1 8.909 0.001 . 1 . . . . . 58 ASP H . 50205 1 255 . 1 . 1 58 58 ASP C C 13 176.18 0.01 . 1 . . . . . 58 ASP C . 50205 1 256 . 1 . 1 58 58 ASP CA C 13 54.30 0.01 . 1 . . . . . 58 ASP CA . 50205 1 257 . 1 . 1 58 58 ASP CB C 13 42.60 0.01 . 1 . . . . . 58 ASP CB . 50205 1 258 . 1 . 1 58 58 ASP N N 15 121.56 0.01 . 1 . . . . . 58 ASP N . 50205 1 259 . 1 . 1 59 59 LEU H H 1 8.644 0.001 . 1 . . . . . 59 LEU H . 50205 1 260 . 1 . 1 59 59 LEU C C 13 178.07 0.01 . 1 . . . . . 59 LEU C . 50205 1 261 . 1 . 1 59 59 LEU CA C 13 57.70 0.01 . 1 . . . . . 59 LEU CA . 50205 1 262 . 1 . 1 59 59 LEU CB C 13 42.40 0.01 . 1 . . . . . 59 LEU CB . 50205 1 263 . 1 . 1 59 59 LEU N N 15 126.34 0.01 . 1 . . . . . 59 LEU N . 50205 1 264 . 1 . 1 60 60 LYS H H 1 8.537 0.001 . 1 . . . . . 60 LYS H . 50205 1 265 . 1 . 1 60 60 LYS C C 13 179.91 0.01 . 1 . . . . . 60 LYS C . 50205 1 266 . 1 . 1 60 60 LYS CA C 13 59.70 0.01 . 1 . . . . . 60 LYS CA . 50205 1 267 . 1 . 1 60 60 LYS CB C 13 31.20 0.01 . 1 . . . . . 60 LYS CB . 50205 1 268 . 1 . 1 60 60 LYS N N 15 118.38 0.01 . 1 . . . . . 60 LYS N . 50205 1 269 . 1 . 1 61 61 GLU H H 1 7.921 0.001 . 1 . . . . . 61 GLU H . 50205 1 270 . 1 . 1 61 61 GLU C C 13 178.66 0.01 . 1 . . . . . 61 GLU C . 50205 1 271 . 1 . 1 61 61 GLU CA C 13 58.80 0.01 . 1 . . . . . 61 GLU CA . 50205 1 272 . 1 . 1 61 61 GLU CB C 13 29.60 0.01 . 1 . . . . . 61 GLU CB . 50205 1 273 . 1 . 1 61 61 GLU N N 15 120.10 0.01 . 1 . . . . . 61 GLU N . 50205 1 274 . 1 . 1 62 62 LEU H H 1 7.083 0.001 . 1 . . . . . 62 LEU H . 50205 1 275 . 1 . 1 62 62 LEU CA C 13 57.00 0.01 . 1 . . . . . 62 LEU CA . 50205 1 276 . 1 . 1 62 62 LEU CB C 13 40.30 0.01 . 1 . . . . . 62 LEU CB . 50205 1 277 . 1 . 1 62 62 LEU N N 15 120.30 0.01 . 1 . . . . . 62 LEU N . 50205 1 278 . 1 . 1 64 64 SER H H 1 7.605 0.001 . 1 . . . . . 64 SER H . 50205 1 279 . 1 . 1 64 64 SER C C 13 176.38 0.01 . 1 . . . . . 64 SER C . 50205 1 280 . 1 . 1 64 64 SER CA C 13 61.60 0.01 . 1 . . . . . 64 SER CA . 50205 1 281 . 1 . 1 64 64 SER CB C 13 62.80 0.01 . 1 . . . . . 64 SER CB . 50205 1 282 . 1 . 1 64 64 SER N N 15 114.74 0.01 . 1 . . . . . 64 SER N . 50205 1 283 . 1 . 1 65 65 ILE H H 1 7.580 0.001 . 1 . . . . . 65 ILE H . 50205 1 284 . 1 . 1 65 65 ILE C C 13 178.51 0.01 . 1 . . . . . 65 ILE C . 50205 1 285 . 1 . 1 65 65 ILE CA C 13 63.60 0.01 . 1 . . . . . 65 ILE CA . 50205 1 286 . 1 . 1 65 65 ILE CB C 13 38.40 0.01 . 1 . . . . . 65 ILE CB . 50205 1 287 . 1 . 1 65 65 ILE N N 15 120.26 0.01 . 1 . . . . . 65 ILE N . 50205 1 288 . 1 . 1 66 66 LEU H H 1 8.061 0.001 . 1 . . . . . 66 LEU H . 50205 1 289 . 1 . 1 66 66 LEU C C 13 177.94 0.01 . 1 . . . . . 66 LEU C . 50205 1 290 . 1 . 1 66 66 LEU CA C 13 56.00 0.01 . 1 . . . . . 66 LEU CA . 50205 1 291 . 1 . 1 66 66 LEU CB C 13 42.50 0.01 . 1 . . . . . 66 LEU CB . 50205 1 292 . 1 . 1 66 66 LEU N N 15 117.59 0.01 . 1 . . . . . 66 LEU N . 50205 1 293 . 1 . 1 67 67 SER H H 1 7.779 0.001 . 1 . . . . . 67 SER H . 50205 1 294 . 1 . 1 67 67 SER C C 13 174.41 0.01 . 1 . . . . . 67 SER C . 50205 1 295 . 1 . 1 67 67 SER CA C 13 58.70 0.01 . 1 . . . . . 67 SER CA . 50205 1 296 . 1 . 1 67 67 SER CB C 13 64.60 0.01 . 1 . . . . . 67 SER CB . 50205 1 297 . 1 . 1 67 67 SER N N 15 112.58 0.01 . 1 . . . . . 67 SER N . 50205 1 298 . 1 . 1 68 68 SER H H 1 7.893 0.001 . 1 . . . . . 68 SER H . 50205 1 299 . 1 . 1 68 68 SER C C 13 173.72 0.01 . 1 . . . . . 68 SER C . 50205 1 300 . 1 . 1 68 68 SER CA C 13 58.20 0.01 . 1 . . . . . 68 SER CA . 50205 1 301 . 1 . 1 68 68 SER CB C 13 64.10 0.01 . 1 . . . . . 68 SER CB . 50205 1 302 . 1 . 1 68 68 SER N N 15 116.84 0.01 . 1 . . . . . 68 SER N . 50205 1 303 . 1 . 1 72 72 GLU H H 1 8.521 0.001 . 1 . . . . . 72 GLU H . 50205 1 304 . 1 . 1 72 72 GLU C C 13 177.04 0.01 . 1 . . . . . 72 GLU C . 50205 1 305 . 1 . 1 72 72 GLU CA C 13 56.90 0.01 . 1 . . . . . 72 GLU CA . 50205 1 306 . 1 . 1 72 72 GLU CB C 13 29.90 0.01 . 1 . . . . . 72 GLU CB . 50205 1 307 . 1 . 1 72 72 GLU N N 15 122.70 0.01 . 1 . . . . . 72 GLU N . 50205 1 308 . 1 . 1 73 73 ASN H H 1 8.182 0.001 . 1 . . . . . 73 ASN H . 50205 1 309 . 1 . 1 73 73 ASN C C 13 174.94 0.01 . 1 . . . . . 73 ASN C . 50205 1 310 . 1 . 1 73 73 ASN CA C 13 53.20 0.01 . 1 . . . . . 73 ASN CA . 50205 1 311 . 1 . 1 73 73 ASN CB C 13 38.70 0.01 . 1 . . . . . 73 ASN CB . 50205 1 312 . 1 . 1 73 73 ASN N N 15 114.13 0.01 . 1 . . . . . 73 ASN N . 50205 1 313 . 1 . 1 74 74 LEU H H 1 8.120 0.001 . 1 . . . . . 74 LEU H . 50205 1 314 . 1 . 1 74 74 LEU C C 13 176.90 0.01 . 1 . . . . . 74 LEU C . 50205 1 315 . 1 . 1 74 74 LEU CA C 13 55.40 0.01 . 1 . . . . . 74 LEU CA . 50205 1 316 . 1 . 1 74 74 LEU CB C 13 42.20 0.01 . 1 . . . . . 74 LEU CB . 50205 1 317 . 1 . 1 74 74 LEU N N 15 122.37 0.01 . 1 . . . . . 74 LEU N . 50205 1 318 . 1 . 1 75 75 TYR H H 1 8.056 0.001 . 1 . . . . . 75 TYR H . 50205 1 319 . 1 . 1 75 75 TYR C C 13 175.40 0.01 . 1 . . . . . 75 TYR C . 50205 1 320 . 1 . 1 75 75 TYR CA C 13 57.60 0.01 . 1 . . . . . 75 TYR CA . 50205 1 321 . 1 . 1 75 75 TYR CB C 13 38.70 0.01 . 1 . . . . . 75 TYR CB . 50205 1 322 . 1 . 1 75 75 TYR N N 15 119.92 0.01 . 1 . . . . . 75 TYR N . 50205 1 323 . 1 . 1 76 76 PHE H H 1 8.096 0.001 . 1 . . . . . 76 PHE H . 50205 1 324 . 1 . 1 76 76 PHE C C 13 175.31 0.01 . 1 . . . . . 76 PHE C . 50205 1 325 . 1 . 1 76 76 PHE CA C 13 57.60 0.01 . 1 . . . . . 76 PHE CA . 50205 1 326 . 1 . 1 76 76 PHE CB C 13 39.50 0.01 . 1 . . . . . 76 PHE CB . 50205 1 327 . 1 . 1 76 76 PHE N N 15 121.93 0.01 . 1 . . . . . 76 PHE N . 50205 1 328 . 1 . 1 77 77 GLN H H 1 8.299 0.001 . 1 . . . . . 77 GLN H . 50205 1 329 . 1 . 1 77 77 GLN C C 13 175.93 0.01 . 1 . . . . . 77 GLN C . 50205 1 330 . 1 . 1 77 77 GLN CA C 13 55.80 0.01 . 1 . . . . . 77 GLN CA . 50205 1 331 . 1 . 1 77 77 GLN CB C 13 29.40 0.01 . 1 . . . . . 77 GLN CB . 50205 1 332 . 1 . 1 77 77 GLN N N 15 122.82 0.01 . 1 . . . . . 77 GLN N . 50205 1 333 . 1 . 1 78 78 GLY H H 1 7.923 0.001 . 1 . . . . . 78 GLY H . 50205 1 334 . 1 . 1 78 78 GLY C C 13 173.89 0.01 . 1 . . . . . 78 GLY C . 50205 1 335 . 1 . 1 78 78 GLY CA C 13 45.20 0.01 . 1 . . . . . 78 GLY CA . 50205 1 336 . 1 . 1 78 78 GLY N N 15 109.70 0.01 . 1 . . . . . 78 GLY N . 50205 1 337 . 1 . 1 79 79 GLU H H 1 8.311 0.001 . 1 . . . . . 79 GLU H . 50205 1 338 . 1 . 1 79 79 GLU C C 13 176.45 0.01 . 1 . . . . . 79 GLU C . 50205 1 339 . 1 . 1 79 79 GLU CA C 13 56.30 0.01 . 1 . . . . . 79 GLU CA . 50205 1 340 . 1 . 1 79 79 GLU CB C 13 30.40 0.01 . 1 . . . . . 79 GLU CB . 50205 1 341 . 1 . 1 79 79 GLU N N 15 120.64 0.01 . 1 . . . . . 79 GLU N . 50205 1 342 . 1 . 1 80 80 GLU H H 1 8.562 0.001 . 1 . . . . . 80 GLU H . 50205 1 343 . 1 . 1 80 80 GLU C C 13 176.28 0.01 . 1 . . . . . 80 GLU C . 50205 1 344 . 1 . 1 80 80 GLU CA C 13 56.50 0.01 . 1 . . . . . 80 GLU CA . 50205 1 345 . 1 . 1 80 80 GLU CB C 13 30.20 0.01 . 1 . . . . . 80 GLU CB . 50205 1 346 . 1 . 1 80 80 GLU N N 15 122.61 0.01 . 1 . . . . . 80 GLU N . 50205 1 347 . 1 . 1 81 81 LYS H H 1 8.377 0.001 . 1 . . . . . 81 LYS H . 50205 1 348 . 1 . 1 81 81 LYS C C 13 176.31 0.01 . 1 . . . . . 81 LYS C . 50205 1 349 . 1 . 1 81 81 LYS CA C 13 56.00 0.01 . 1 . . . . . 81 LYS CA . 50205 1 350 . 1 . 1 81 81 LYS CB C 13 32.90 0.01 . 1 . . . . . 81 LYS CB . 50205 1 351 . 1 . 1 81 81 LYS N N 15 123.42 0.01 . 1 . . . . . 81 LYS N . 50205 1 352 . 1 . 1 82 82 LYS H H 1 8.427 0.001 . 1 . . . . . 82 LYS H . 50205 1 353 . 1 . 1 82 82 LYS C C 13 176.61 0.01 . 1 . . . . . 82 LYS C . 50205 1 354 . 1 . 1 82 82 LYS CA C 13 56.00 0.01 . 1 . . . . . 82 LYS CA . 50205 1 355 . 1 . 1 82 82 LYS CB C 13 33.10 0.01 . 1 . . . . . 82 LYS CB . 50205 1 356 . 1 . 1 82 82 LYS N N 15 123.69 0.01 . 1 . . . . . 82 LYS N . 50205 1 357 . 1 . 1 83 83 GLU H H 1 8.529 0.001 . 1 . . . . . 83 GLU H . 50205 1 358 . 1 . 1 83 83 GLU C C 13 176.28 0.01 . 1 . . . . . 83 GLU C . 50205 1 359 . 1 . 1 83 83 GLU CA C 13 56.50 0.01 . 1 . . . . . 83 GLU CA . 50205 1 360 . 1 . 1 83 83 GLU CB C 13 30.30 0.01 . 1 . . . . . 83 GLU CB . 50205 1 361 . 1 . 1 83 83 GLU N N 15 122.15 0.01 . 1 . . . . . 83 GLU N . 50205 1 362 . 1 . 1 84 84 ASN H H 1 8.492 0.001 . 1 . . . . . 84 ASN H . 50205 1 363 . 1 . 1 84 84 ASN C C 13 175.00 0.01 . 1 . . . . . 84 ASN C . 50205 1 364 . 1 . 1 84 84 ASN CA C 13 53.30 0.01 . 1 . . . . . 84 ASN CA . 50205 1 365 . 1 . 1 84 84 ASN CB C 13 39.00 0.01 . 1 . . . . . 84 ASN CB . 50205 1 366 . 1 . 1 84 84 ASN N N 15 119.40 0.01 . 1 . . . . . 84 ASN N . 50205 1 367 . 1 . 1 85 85 ASP H H 1 8.363 0.001 . 1 . . . . . 85 ASP H . 50205 1 368 . 1 . 1 85 85 ASP C C 13 176.26 0.01 . 1 . . . . . 85 ASP C . 50205 1 369 . 1 . 1 85 85 ASP CA C 13 54.50 0.01 . 1 . . . . . 85 ASP CA . 50205 1 370 . 1 . 1 85 85 ASP CB C 13 41.00 0.01 . 1 . . . . . 85 ASP CB . 50205 1 371 . 1 . 1 85 85 ASP N N 15 121.01 0.01 . 1 . . . . . 85 ASP N . 50205 1 372 . 1 . 1 86 86 LYS H H 1 8.192 0.001 . 1 . . . . . 86 LYS H . 50205 1 373 . 1 . 1 86 86 LYS C C 13 176.63 0.01 . 1 . . . . . 86 LYS C . 50205 1 374 . 1 . 1 86 86 LYS CA C 13 56.20 0.01 . 1 . . . . . 86 LYS CA . 50205 1 375 . 1 . 1 86 86 LYS CB C 13 33.00 0.01 . 1 . . . . . 86 LYS CB . 50205 1 376 . 1 . 1 86 86 LYS N N 15 120.98 0.01 . 1 . . . . . 86 LYS N . 50205 1 377 . 1 . 1 87 87 GLU H H 1 8.426 0.001 . 1 . . . . . 87 GLU H . 50205 1 378 . 1 . 1 87 87 GLU C C 13 177.18 0.01 . 1 . . . . . 87 GLU C . 50205 1 379 . 1 . 1 87 87 GLU CA C 13 63.00 0.01 . 1 . . . . . 87 GLU CA . 50205 1 380 . 1 . 1 87 87 GLU CB C 13 31.80 0.01 . 1 . . . . . 87 GLU CB . 50205 1 381 . 1 . 1 87 87 GLU N N 15 122.20 0.01 . 1 . . . . . 87 GLU N . 50205 1 382 . 1 . 1 88 88 GLU H H 1 8.510 0.001 . 1 . . . . . 88 GLU H . 50205 1 383 . 1 . 1 88 88 GLU C C 13 177.24 0.01 . 1 . . . . . 88 GLU C . 50205 1 384 . 1 . 1 88 88 GLU CA C 13 57.04 0.01 . 1 . . . . . 88 GLU CA . 50205 1 385 . 1 . 1 88 88 GLU CB C 13 30.22 0.01 . 1 . . . . . 88 GLU CB . 50205 1 386 . 1 . 1 88 88 GLU N N 15 122.70 0.01 . 1 . . . . . 88 GLU N . 50205 1 387 . 1 . 1 89 89 GLY H H 1 8.518 0.001 . 1 . . . . . 89 GLY H . 50205 1 388 . 1 . 1 89 89 GLY C C 13 174.31 0.01 . 1 . . . . . 89 GLY C . 50205 1 389 . 1 . 1 89 89 GLY CA C 13 45.40 0.01 . 1 . . . . . 89 GLY CA . 50205 1 390 . 1 . 1 89 89 GLY N N 15 110.15 0.01 . 1 . . . . . 89 GLY N . 50205 1 391 . 1 . 1 94 94 ARG H H 1 8.246 0.001 . 1 . . . . . 94 ARG H . 50205 1 392 . 1 . 1 94 94 ARG C C 13 176.31 0.01 . 1 . . . . . 94 ARG C . 50205 1 393 . 1 . 1 94 94 ARG CA C 13 56.20 0.01 . 1 . . . . . 94 ARG CA . 50205 1 394 . 1 . 1 94 94 ARG CB C 13 30.70 0.01 . 1 . . . . . 94 ARG CB . 50205 1 395 . 1 . 1 94 94 ARG N N 15 123.00 0.01 . 1 . . . . . 94 ARG N . 50205 1 396 . 1 . 1 95 95 ILE H H 1 8.178 0.001 . 1 . . . . . 95 ILE H . 50205 1 397 . 1 . 1 95 95 ILE C C 13 176.51 0.01 . 1 . . . . . 95 ILE C . 50205 1 398 . 1 . 1 95 95 ILE CA C 13 61.30 0.01 . 1 . . . . . 95 ILE CA . 50205 1 399 . 1 . 1 95 95 ILE CB C 13 38.50 0.01 . 1 . . . . . 95 ILE CB . 50205 1 400 . 1 . 1 95 95 ILE N N 15 122.33 0.01 . 1 . . . . . 95 ILE N . 50205 1 401 . 1 . 1 96 96 GLU H H 1 8.542 0.001 . 1 . . . . . 96 GLU H . 50205 1 402 . 1 . 1 96 96 GLU C C 13 176.50 0.01 . 1 . . . . . 96 GLU C . 50205 1 403 . 1 . 1 96 96 GLU CA C 13 56.90 0.01 . 1 . . . . . 96 GLU CA . 50205 1 404 . 1 . 1 96 96 GLU CB C 13 30.10 0.01 . 1 . . . . . 96 GLU CB . 50205 1 405 . 1 . 1 96 96 GLU N N 15 125.09 0.01 . 1 . . . . . 96 GLU N . 50205 1 406 . 1 . 1 97 97 SER H H 1 8.283 0.001 . 1 . . . . . 97 SER H . 50205 1 407 . 1 . 1 97 97 SER C C 13 174.42 0.01 . 1 . . . . . 97 SER C . 50205 1 408 . 1 . 1 97 97 SER CA C 13 58.40 0.01 . 1 . . . . . 97 SER CA . 50205 1 409 . 1 . 1 97 97 SER CB C 13 63.60 0.01 . 1 . . . . . 97 SER CB . 50205 1 410 . 1 . 1 97 97 SER N N 15 116.64 0.01 . 1 . . . . . 97 SER N . 50205 1 411 . 1 . 1 98 98 LEU H H 1 8.252 0.001 . 1 . . . . . 98 LEU H . 50205 1 412 . 1 . 1 98 98 LEU C C 13 177.50 0.01 . 1 . . . . . 98 LEU C . 50205 1 413 . 1 . 1 98 98 LEU CA C 13 55.40 0.01 . 1 . . . . . 98 LEU CA . 50205 1 414 . 1 . 1 98 98 LEU CB C 13 42.40 0.01 . 1 . . . . . 98 LEU CB . 50205 1 415 . 1 . 1 98 98 LEU N N 15 124.16 0.01 . 1 . . . . . 98 LEU N . 50205 1 416 . 1 . 1 99 99 THR H H 1 8.167 0.001 . 1 . . . . . 99 THR H . 50205 1 417 . 1 . 1 99 99 THR C C 13 174.33 0.01 . 1 . . . . . 99 THR C . 50205 1 418 . 1 . 1 99 99 THR CA C 13 62.00 0.01 . 1 . . . . . 99 THR CA . 50205 1 419 . 1 . 1 99 99 THR CB C 13 69.77 0.01 . 1 . . . . . 99 THR CB . 50205 1 420 . 1 . 1 99 99 THR N N 15 115.73 0.01 . 1 . . . . . 99 THR N . 50205 1 421 . 1 . 1 100 100 ILE H H 1 8.175 0.001 . 1 . . . . . 100 ILE H . 50205 1 422 . 1 . 1 100 100 ILE C C 13 175.99 0.01 . 1 . . . . . 100 ILE C . 50205 1 423 . 1 . 1 100 100 ILE CA C 13 61.10 0.01 . 1 . . . . . 100 ILE CA . 50205 1 424 . 1 . 1 100 100 ILE CB C 13 38.70 0.01 . 1 . . . . . 100 ILE CB . 50205 1 425 . 1 . 1 100 100 ILE N N 15 123.92 0.01 . 1 . . . . . 100 ILE N . 50205 1 426 . 1 . 1 101 101 GLN H H 1 8.472 0.001 . 1 . . . . . 101 GLN H . 50205 1 427 . 1 . 1 101 101 GLN C C 13 175.83 0.01 . 1 . . . . . 101 GLN C . 50205 1 428 . 1 . 1 101 101 GLN CA C 13 55.70 0.01 . 1 . . . . . 101 GLN CA . 50205 1 429 . 1 . 1 101 101 GLN CB C 13 29.50 0.01 . 1 . . . . . 101 GLN CB . 50205 1 430 . 1 . 1 101 101 GLN N N 15 125.07 0.01 . 1 . . . . . 101 GLN N . 50205 1 431 . 1 . 1 102 102 GLU H H 1 8.525 0.001 . 1 . . . . . 102 GLU H . 50205 1 432 . 1 . 1 102 102 GLU C C 13 176.17 0.01 . 1 . . . . . 102 GLU C . 50205 1 433 . 1 . 1 102 102 GLU CA C 13 56.70 0.01 . 1 . . . . . 102 GLU CA . 50205 1 434 . 1 . 1 102 102 GLU CB C 13 30.30 0.01 . 1 . . . . . 102 GLU CB . 50205 1 435 . 1 . 1 102 102 GLU N N 15 123.20 0.01 . 1 . . . . . 102 GLU N . 50205 1 436 . 1 . 1 104 104 ALA H H 1 8.223 0.001 . 1 . . . . . 104 ALA H . 50205 1 437 . 1 . 1 104 104 ALA C C 13 177.63 0.01 . 1 . . . . . 104 ALA C . 50205 1 438 . 1 . 1 104 104 ALA CA C 13 52.40 0.01 . 1 . . . . . 104 ALA CA . 50205 1 439 . 1 . 1 104 104 ALA CB C 13 19.10 0.01 . 1 . . . . . 104 ALA CB . 50205 1 440 . 1 . 1 104 104 ALA N N 15 124.61 0.01 . 1 . . . . . 104 ALA N . 50205 1 441 . 1 . 1 105 105 LYS H H 1 8.304 0.001 . 1 . . . . . 105 LYS H . 50205 1 442 . 1 . 1 105 105 LYS C C 13 176.58 0.01 . 1 . . . . . 105 LYS C . 50205 1 443 . 1 . 1 105 105 LYS CA C 13 56.10 0.01 . 1 . . . . . 105 LYS CA . 50205 1 444 . 1 . 1 105 105 LYS CB C 13 33.00 0.01 . 1 . . . . . 105 LYS CB . 50205 1 445 . 1 . 1 105 105 LYS N N 15 120.80 0.01 . 1 . . . . . 105 LYS N . 50205 1 446 . 1 . 1 106 106 GLU H H 1 8.431 0.001 . 1 . . . . . 106 GLU H . 50205 1 447 . 1 . 1 106 106 GLU C C 13 176.95 0.01 . 1 . . . . . 106 GLU C . 50205 1 448 . 1 . 1 106 106 GLU CA C 13 56.60 0.01 . 1 . . . . . 106 GLU CA . 50205 1 449 . 1 . 1 106 106 GLU CB C 13 30.30 0.01 . 1 . . . . . 106 GLU CB . 50205 1 450 . 1 . 1 106 106 GLU N N 15 122.21 0.01 . 1 . . . . . 106 GLU N . 50205 1 451 . 1 . 1 107 107 GLY H H 1 8.508 0.001 . 1 . . . . . 107 GLY H . 50205 1 452 . 1 . 1 107 107 GLY C C 13 174.03 0.01 . 1 . . . . . 107 GLY C . 50205 1 453 . 1 . 1 107 107 GLY CA C 13 45.30 0.01 . 1 . . . . . 107 GLY CA . 50205 1 454 . 1 . 1 107 107 GLY N N 15 110.60 0.01 . 1 . . . . . 107 GLY N . 50205 1 455 . 1 . 1 108 108 VAL H H 1 7.968 0.001 . 1 . . . . . 108 VAL H . 50205 1 456 . 1 . 1 108 108 VAL C C 13 176.12 0.01 . 1 . . . . . 108 VAL C . 50205 1 457 . 1 . 1 108 108 VAL CA C 13 62.03 0.01 . 1 . . . . . 108 VAL CA . 50205 1 458 . 1 . 1 108 108 VAL CB C 13 32.85 0.01 . 1 . . . . . 108 VAL CB . 50205 1 459 . 1 . 1 108 108 VAL N N 15 118.99 0.01 . 1 . . . . . 108 VAL N . 50205 1 460 . 1 . 1 109 109 GLU H H 1 8.589 0.001 . 1 . . . . . 109 GLU H . 50205 1 461 . 1 . 1 109 109 GLU C C 13 176.13 0.01 . 1 . . . . . 109 GLU C . 50205 1 462 . 1 . 1 109 109 GLU CA C 13 56.52 0.01 . 1 . . . . . 109 GLU CA . 50205 1 463 . 1 . 1 109 109 GLU CB C 13 30.30 0.01 . 1 . . . . . 109 GLU CB . 50205 1 464 . 1 . 1 109 109 GLU N N 15 124.60 0.01 . 1 . . . . . 109 GLU N . 50205 1 465 . 1 . 1 113 113 ASP H H 1 8.394 0.001 . 1 . . . . . 113 ASP H . 50205 1 466 . 1 . 1 113 113 ASP C C 13 176.69 0.01 . 1 . . . . . 113 ASP C . 50205 1 467 . 1 . 1 113 113 ASP CA C 13 54.40 0.01 . 1 . . . . . 113 ASP CA . 50205 1 468 . 1 . 1 113 113 ASP CB C 13 41.20 0.01 . 1 . . . . . 113 ASP CB . 50205 1 469 . 1 . 1 113 113 ASP N N 15 121.86 0.01 . 1 . . . . . 113 ASP N . 50205 1 470 . 1 . 1 114 114 GLY H H 1 8.284 0.001 . 1 . . . . . 114 GLY H . 50205 1 471 . 1 . 1 114 114 GLY C C 13 173.86 0.01 . 1 . . . . . 114 GLY C . 50205 1 472 . 1 . 1 114 114 GLY CA C 13 45.20 0.01 . 1 . . . . . 114 GLY CA . 50205 1 473 . 1 . 1 114 114 GLY N N 15 109.04 0.01 . 1 . . . . . 114 GLY N . 50205 1 474 . 1 . 1 115 115 LEU H H 1 8.131 0.001 . 1 . . . . . 115 LEU H . 50205 1 475 . 1 . 1 115 115 LEU C C 13 175.48 0.01 . 1 . . . . . 115 LEU C . 50205 1 476 . 1 . 1 115 115 LEU CA C 13 53.10 0.01 . 1 . . . . . 115 LEU CA . 50205 1 477 . 1 . 1 115 115 LEU CB C 13 41.50 0.01 . 1 . . . . . 115 LEU CB . 50205 1 478 . 1 . 1 115 115 LEU N N 15 122.84 0.01 . 1 . . . . . 115 LEU N . 50205 1 stop_ save_