data_16301 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16301 _Entry.Title ; intrinsically unfolded alpha-synuclein variant SaS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-14 _Entry.Accession_date 2009-05-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 'Jampani Nageswara' Rao . . . 16301 2 Yujin Kim . E. . 16301 3 Leena Park . S. . 16301 4 Tobias Ulmer . S. . 16301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 236 16301 '15N chemical shifts' 128 16301 '1H chemical shifts' 128 16301 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 . . 2009-06-24 2009-05-14 update BMRB 'complete entry citation' 16301 1 . . 2009-06-03 2009-05-14 original author 'original release' 16301 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16300 'free aS' 16301 BMRB 16302 aS-SLAS 16301 BMRB 16303 SaS-SLAS 16301 BMRB 16304 bS-SLAS 16301 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16301 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19481090 _Citation.Full_citation . _Citation.Title 'Effect of Pseudorepeat Rearrangement on alpha-Synuclein Misfolding, Vesicle Binding, and Micelle Binding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 390 _Citation.Journal_issue 3 _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 516 _Citation.Page_last 529 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 'Jampani Nageswara' Rao . . . 16301 1 2 Yujin Kim . E. . 16301 1 3 Leena Park . S. . 16301 1 4 Tobias Ulmer . S. . 16301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16301 _Assembly.ID 1 _Assembly.Name monomer _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 monomer 1 $SaS A . yes unfolded no no . . . 16301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SaS _Entity.Sf_category entity _Entity.Sf_framecode SaS _Entity.Entry_ID 16301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SaS _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 ; MDVFMKGLEKTKEQVTNVGS KTKEGVVHGVGAVVTGVTAV AEKTKQGVAEAAATVASKAK EGVVAAAGKTKEGVLYVGQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _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 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no BMRB 16303 . SLAS-bound_SaS . . . . . 100.00 140 100.00 100.00 5.93e-90 . . . . 16301 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16301 1 2 . ASP . 16301 1 3 . VAL . 16301 1 4 . PHE . 16301 1 5 . MET . 16301 1 6 . LYS . 16301 1 7 . GLY . 16301 1 8 . LEU . 16301 1 9 . GLU . 16301 1 10 . LYS . 16301 1 11 . THR . 16301 1 12 . LYS . 16301 1 13 . GLU . 16301 1 14 . GLN . 16301 1 15 . VAL . 16301 1 16 . THR . 16301 1 17 . ASN . 16301 1 18 . VAL . 16301 1 19 . GLY . 16301 1 20 . SER . 16301 1 21 . LYS . 16301 1 22 . THR . 16301 1 23 . LYS . 16301 1 24 . GLU . 16301 1 25 . GLY . 16301 1 26 . VAL . 16301 1 27 . VAL . 16301 1 28 . HIS . 16301 1 29 . GLY . 16301 1 30 . VAL . 16301 1 31 . GLY . 16301 1 32 . ALA . 16301 1 33 . VAL . 16301 1 34 . VAL . 16301 1 35 . THR . 16301 1 36 . GLY . 16301 1 37 . VAL . 16301 1 38 . THR . 16301 1 39 . ALA . 16301 1 40 . VAL . 16301 1 41 . ALA . 16301 1 42 . GLU . 16301 1 43 . LYS . 16301 1 44 . THR . 16301 1 45 . LYS . 16301 1 46 . GLN . 16301 1 47 . GLY . 16301 1 48 . VAL . 16301 1 49 . ALA . 16301 1 50 . GLU . 16301 1 51 . ALA . 16301 1 52 . ALA . 16301 1 53 . ALA . 16301 1 54 . THR . 16301 1 55 . VAL . 16301 1 56 . ALA . 16301 1 57 . SER . 16301 1 58 . LYS . 16301 1 59 . ALA . 16301 1 60 . LYS . 16301 1 61 . GLU . 16301 1 62 . GLY . 16301 1 63 . VAL . 16301 1 64 . VAL . 16301 1 65 . ALA . 16301 1 66 . ALA . 16301 1 67 . ALA . 16301 1 68 . GLY . 16301 1 69 . LYS . 16301 1 70 . THR . 16301 1 71 . LYS . 16301 1 72 . GLU . 16301 1 73 . GLY . 16301 1 74 . VAL . 16301 1 75 . LEU . 16301 1 76 . TYR . 16301 1 77 . VAL . 16301 1 78 . GLY . 16301 1 79 . GLN . 16301 1 80 . LYS . 16301 1 81 . THR . 16301 1 82 . VAL . 16301 1 83 . GLU . 16301 1 84 . GLY . 16301 1 85 . ALA . 16301 1 86 . GLY . 16301 1 87 . SER . 16301 1 88 . ILE . 16301 1 89 . ALA . 16301 1 90 . ALA . 16301 1 91 . ALA . 16301 1 92 . THR . 16301 1 93 . GLY . 16301 1 94 . PHE . 16301 1 95 . VAL . 16301 1 96 . LYS . 16301 1 97 . LYS . 16301 1 98 . ASP . 16301 1 99 . GLN . 16301 1 100 . LEU . 16301 1 101 . GLY . 16301 1 102 . LYS . 16301 1 103 . ASN . 16301 1 104 . GLU . 16301 1 105 . GLU . 16301 1 106 . GLY . 16301 1 107 . ALA . 16301 1 108 . PRO . 16301 1 109 . GLN . 16301 1 110 . GLU . 16301 1 111 . GLY . 16301 1 112 . ILE . 16301 1 113 . LEU . 16301 1 114 . GLU . 16301 1 115 . ASP . 16301 1 116 . MET . 16301 1 117 . PRO . 16301 1 118 . VAL . 16301 1 119 . ASP . 16301 1 120 . PRO . 16301 1 121 . ASP . 16301 1 122 . ASN . 16301 1 123 . GLU . 16301 1 124 . ALA . 16301 1 125 . TYR . 16301 1 126 . GLU . 16301 1 127 . MET . 16301 1 128 . PRO . 16301 1 129 . SER . 16301 1 130 . GLU . 16301 1 131 . GLU . 16301 1 132 . GLY . 16301 1 133 . TYR . 16301 1 134 . GLN . 16301 1 135 . ASP . 16301 1 136 . TYR . 16301 1 137 . GLU . 16301 1 138 . PRO . 16301 1 139 . GLU . 16301 1 140 . ALA . 16301 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16301 1 . ASP 2 2 16301 1 . VAL 3 3 16301 1 . PHE 4 4 16301 1 . MET 5 5 16301 1 . LYS 6 6 16301 1 . GLY 7 7 16301 1 . LEU 8 8 16301 1 . GLU 9 9 16301 1 . LYS 10 10 16301 1 . THR 11 11 16301 1 . LYS 12 12 16301 1 . GLU 13 13 16301 1 . GLN 14 14 16301 1 . VAL 15 15 16301 1 . THR 16 16 16301 1 . ASN 17 17 16301 1 . VAL 18 18 16301 1 . GLY 19 19 16301 1 . SER 20 20 16301 1 . LYS 21 21 16301 1 . THR 22 22 16301 1 . LYS 23 23 16301 1 . GLU 24 24 16301 1 . GLY 25 25 16301 1 . VAL 26 26 16301 1 . VAL 27 27 16301 1 . HIS 28 28 16301 1 . GLY 29 29 16301 1 . VAL 30 30 16301 1 . GLY 31 31 16301 1 . ALA 32 32 16301 1 . VAL 33 33 16301 1 . VAL 34 34 16301 1 . THR 35 35 16301 1 . GLY 36 36 16301 1 . VAL 37 37 16301 1 . THR 38 38 16301 1 . ALA 39 39 16301 1 . VAL 40 40 16301 1 . ALA 41 41 16301 1 . GLU 42 42 16301 1 . LYS 43 43 16301 1 . THR 44 44 16301 1 . LYS 45 45 16301 1 . GLN 46 46 16301 1 . GLY 47 47 16301 1 . VAL 48 48 16301 1 . ALA 49 49 16301 1 . GLU 50 50 16301 1 . ALA 51 51 16301 1 . ALA 52 52 16301 1 . ALA 53 53 16301 1 . THR 54 54 16301 1 . VAL 55 55 16301 1 . ALA 56 56 16301 1 . SER 57 57 16301 1 . LYS 58 58 16301 1 . ALA 59 59 16301 1 . LYS 60 60 16301 1 . GLU 61 61 16301 1 . GLY 62 62 16301 1 . VAL 63 63 16301 1 . VAL 64 64 16301 1 . ALA 65 65 16301 1 . ALA 66 66 16301 1 . ALA 67 67 16301 1 . GLY 68 68 16301 1 . LYS 69 69 16301 1 . THR 70 70 16301 1 . LYS 71 71 16301 1 . GLU 72 72 16301 1 . GLY 73 73 16301 1 . VAL 74 74 16301 1 . LEU 75 75 16301 1 . TYR 76 76 16301 1 . VAL 77 77 16301 1 . GLY 78 78 16301 1 . GLN 79 79 16301 1 . LYS 80 80 16301 1 . THR 81 81 16301 1 . VAL 82 82 16301 1 . GLU 83 83 16301 1 . GLY 84 84 16301 1 . ALA 85 85 16301 1 . GLY 86 86 16301 1 . SER 87 87 16301 1 . ILE 88 88 16301 1 . ALA 89 89 16301 1 . ALA 90 90 16301 1 . ALA 91 91 16301 1 . THR 92 92 16301 1 . GLY 93 93 16301 1 . PHE 94 94 16301 1 . VAL 95 95 16301 1 . LYS 96 96 16301 1 . LYS 97 97 16301 1 . ASP 98 98 16301 1 . GLN 99 99 16301 1 . LEU 100 100 16301 1 . GLY 101 101 16301 1 . LYS 102 102 16301 1 . ASN 103 103 16301 1 . GLU 104 104 16301 1 . GLU 105 105 16301 1 . GLY 106 106 16301 1 . ALA 107 107 16301 1 . PRO 108 108 16301 1 . GLN 109 109 16301 1 . GLU 110 110 16301 1 . GLY 111 111 16301 1 . ILE 112 112 16301 1 . LEU 113 113 16301 1 . GLU 114 114 16301 1 . ASP 115 115 16301 1 . MET 116 116 16301 1 . PRO 117 117 16301 1 . VAL 118 118 16301 1 . ASP 119 119 16301 1 . PRO 120 120 16301 1 . ASP 121 121 16301 1 . ASN 122 122 16301 1 . GLU 123 123 16301 1 . ALA 124 124 16301 1 . TYR 125 125 16301 1 . GLU 126 126 16301 1 . MET 127 127 16301 1 . PRO 128 128 16301 1 . SER 129 129 16301 1 . GLU 130 130 16301 1 . GLU 131 131 16301 1 . GLY 132 132 16301 1 . TYR 133 133 16301 1 . GLN 134 134 16301 1 . ASP 135 135 16301 1 . TYR 136 136 16301 1 . GLU 137 137 16301 1 . PRO 138 138 16301 1 . GLU 139 139 16301 1 . ALA 140 140 16301 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16301 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SaS . . 'not applicable' . 'not applicable' . . . . . not applicable . . . . . . . . . . . . . . . . . . . . . 16301 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16301 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SaS . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET44-SaS . . . . . . 16301 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16301 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 SaS '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $SaS . . 0.5 . . mM . . . . 16301 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16301 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16301 1 4 'HEPES NaCl' 'natural abundance' . . . . . . 25 . . mM . . . . 16301 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16301 1 6 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 16301 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 16301 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.075 . M 16301 1 pH 7.4 . pH 16301 1 pressure 1 . atm 16301 1 temperature 288.2 . K 16301 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16301 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16301 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16301 1 'chemical shift assignment' 16301 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16301 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 16301 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16301 _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 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16301 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16301 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16301 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16301 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16301 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.868 internal indirect 0.25144954 . . . . . . . . . 16301 1 H 1 water protons . . . . ppm 4.868 internal direct 1 . . . . . . . . . 16301 1 N 15 water protons . . . . ppm 4.868 internal indirect 0.10132900 . . . . . . . . . 16301 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16301 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 HNCA' . . . 16301 1 2 '3D HNCACB' . . . 16301 1 3 '3D HN(CO)CA' . . . 16301 1 4 '3D HNCO' . . . 16301 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 3 3 VAL H H 1 8.314 0.020 . 1 . . . . 3 VAL H . 16301 1 2 . 1 1 3 3 VAL CA C 13 62.075 0.3 . 1 . . . . 3 VAL CA . 16301 1 3 . 1 1 3 3 VAL CB C 13 31.738 0.3 . 1 . . . . 3 VAL CB . 16301 1 4 . 1 1 3 3 VAL N N 15 120.256 0.3 . 1 . . . . 3 VAL N . 16301 1 5 . 1 1 4 4 PHE H H 1 8.420 0.020 . 1 . . . . 4 PHE H . 16301 1 6 . 1 1 4 4 PHE CA C 13 57.563 0.3 . 1 . . . . 4 PHE CA . 16301 1 7 . 1 1 4 4 PHE CB C 13 38.632 0.3 . 1 . . . . 4 PHE CB . 16301 1 8 . 1 1 4 4 PHE N N 15 123.337 0.3 . 1 . . . . 4 PHE N . 16301 1 9 . 1 1 5 5 MET H H 1 8.290 0.020 . 1 . . . . 5 MET H . 16301 1 10 . 1 1 5 5 MET CA C 13 54.936 0.3 . 1 . . . . 5 MET CA . 16301 1 11 . 1 1 5 5 MET CB C 13 31.791 0.3 . 1 . . . . 5 MET CB . 16301 1 12 . 1 1 5 5 MET N N 15 122.218 0.3 . 1 . . . . 5 MET N . 16301 1 13 . 1 1 6 6 LYS H H 1 8.351 0.020 . 1 . . . . 6 LYS H . 16301 1 14 . 1 1 6 6 LYS CA C 13 56.433 0.3 . 1 . . . . 6 LYS CA . 16301 1 15 . 1 1 6 6 LYS CB C 13 31.738 0.3 . 1 . . . . 6 LYS CB . 16301 1 16 . 1 1 6 6 LYS N N 15 122.633 0.3 . 1 . . . . 6 LYS N . 16301 1 17 . 1 1 8 8 LEU H H 1 8.167 0.020 . 1 . . . . 8 LEU H . 16301 1 18 . 1 1 8 8 LEU CA C 13 54.727 0.3 . 1 . . . . 8 LEU CA . 16301 1 19 . 1 1 8 8 LEU CB C 13 41.197 0.3 . 1 . . . . 8 LEU CB . 16301 1 20 . 1 1 8 8 LEU N N 15 121.514 0.3 . 1 . . . . 8 LEU N . 16301 1 21 . 1 1 9 9 GLU H H 1 8.576 0.020 . 1 . . . . 9 GLU H . 16301 1 22 . 1 1 9 9 GLU CA C 13 56.330 0.3 . 1 . . . . 9 GLU CA . 16301 1 23 . 1 1 9 9 GLU CB C 13 29.280 0.3 . 1 . . . . 9 GLU CB . 16301 1 24 . 1 1 9 9 GLU N N 15 121.768 0.3 . 1 . . . . 9 GLU N . 16301 1 25 . 1 1 10 10 LYS H H 1 8.527 0.020 . 1 . . . . 10 LYS H . 16301 1 26 . 1 1 10 10 LYS CA C 13 56.223 0.3 . 1 . . . . 10 LYS CA . 16301 1 27 . 1 1 10 10 LYS CB C 13 31.845 0.3 . 1 . . . . 10 LYS CB . 16301 1 28 . 1 1 10 10 LYS N N 15 122.591 0.3 . 1 . . . . 10 LYS N . 16301 1 29 . 1 1 11 11 THR H H 1 8.279 0.020 . 1 . . . . 11 THR H . 16301 1 30 . 1 1 11 11 THR CA C 13 61.688 0.3 . 1 . . . . 11 THR CA . 16301 1 31 . 1 1 11 11 THR CB C 13 69.305 0.3 . 1 . . . . 11 THR CB . 16301 1 32 . 1 1 11 11 THR N N 15 115.569 0.3 . 1 . . . . 11 THR N . 16301 1 33 . 1 1 12 12 LYS H H 1 8.531 0.020 . 1 . . . . 12 LYS H . 16301 1 34 . 1 1 12 12 LYS CA C 13 56.092 0.3 . 1 . . . . 12 LYS CA . 16301 1 35 . 1 1 12 12 LYS CB C 13 31.845 0.3 . 1 . . . . 12 LYS CB . 16301 1 36 . 1 1 12 12 LYS N N 15 123.784 0.3 . 1 . . . . 12 LYS N . 16301 1 37 . 1 1 13 13 GLU H H 1 8.545 0.020 . 1 . . . . 13 GLU H . 16301 1 38 . 1 1 13 13 GLU CA C 13 56.328 0.3 . 1 . . . . 13 GLU CA . 16301 1 39 . 1 1 13 13 GLU CB C 13 29.280 0.3 . 1 . . . . 13 GLU CB . 16301 1 40 . 1 1 13 13 GLU N N 15 121.995 0.3 . 1 . . . . 13 GLU N . 16301 1 41 . 1 1 14 14 GLN H H 1 8.532 0.020 . 1 . . . . 14 GLN H . 16301 1 42 . 1 1 14 14 GLN CA C 13 55.409 0.3 . 1 . . . . 14 GLN CA . 16301 1 43 . 1 1 14 14 GLN CB C 13 29.333 0.3 . 1 . . . . 14 GLN CB . 16301 1 44 . 1 1 14 14 GLN N N 15 121.771 0.3 . 1 . . . . 14 GLN N . 16301 1 45 . 1 1 15 15 VAL H H 1 8.379 0.020 . 1 . . . . 15 VAL H . 16301 1 46 . 1 1 15 15 VAL CA C 13 62.004 0.3 . 1 . . . . 15 VAL CA . 16301 1 47 . 1 1 15 15 VAL CB C 13 31.738 0.3 . 1 . . . . 15 VAL CB . 16301 1 48 . 1 1 15 15 VAL N N 15 121.917 0.3 . 1 . . . . 15 VAL N . 16301 1 49 . 1 1 16 16 THR H H 1 8.382 0.020 . 1 . . . . 16 THR H . 16301 1 50 . 1 1 16 16 THR CA C 13 61.426 0.3 . 1 . . . . 16 THR CA . 16301 1 51 . 1 1 16 16 THR CB C 13 69.359 0.3 . 1 . . . . 16 THR CB . 16301 1 52 . 1 1 16 16 THR N N 15 118.034 0.3 . 1 . . . . 16 THR N . 16301 1 53 . 1 1 18 18 VAL H H 1 8.299 0.020 . 1 . . . . 18 VAL H . 16301 1 54 . 1 1 18 18 VAL CA C 13 62.319 0.3 . 1 . . . . 18 VAL CA . 16301 1 55 . 1 1 18 18 VAL CB C 13 31.791 0.3 . 1 . . . . 18 VAL CB . 16301 1 56 . 1 1 18 18 VAL N N 15 120.565 0.3 . 1 . . . . 18 VAL N . 16301 1 57 . 1 1 19 19 GLY H H 1 8.602 0.020 . 1 . . . . 19 GLY H . 16301 1 58 . 1 1 19 19 GLY CA C 13 44.820 0.3 . 1 . . . . 19 GLY CA . 16301 1 59 . 1 1 19 19 GLY N N 15 112.156 0.3 . 1 . . . . 19 GLY N . 16301 1 60 . 1 1 20 20 SER H H 1 8.297 0.020 . 1 . . . . 20 SER H . 16301 1 61 . 1 1 20 20 SER CA C 13 58.115 0.3 . 1 . . . . 20 SER CA . 16301 1 62 . 1 1 20 20 SER CB C 13 63.534 0.3 . 1 . . . . 20 SER CB . 16301 1 63 . 1 1 20 20 SER N N 15 115.872 0.3 . 1 . . . . 20 SER N . 16301 1 64 . 1 1 22 22 THR H H 1 8.277 0.020 . 1 . . . . 22 THR H . 16301 1 65 . 1 1 22 22 THR CA C 13 61.688 0.3 . 1 . . . . 22 THR CA . 16301 1 66 . 1 1 22 22 THR CB C 13 69.305 0.3 . 1 . . . . 22 THR CB . 16301 1 67 . 1 1 22 22 THR N N 15 115.704 0.3 . 1 . . . . 22 THR N . 16301 1 68 . 1 1 23 23 LYS H H 1 8.489 0.020 . 1 . . . . 23 LYS H . 16301 1 69 . 1 1 23 23 LYS CA C 13 56.197 0.3 . 1 . . . . 23 LYS CA . 16301 1 70 . 1 1 23 23 LYS CB C 13 31.791 0.3 . 1 . . . . 23 LYS CB . 16301 1 71 . 1 1 23 23 LYS N N 15 123.503 0.3 . 1 . . . . 23 LYS N . 16301 1 72 . 1 1 24 24 GLU H H 1 8.450 0.020 . 1 . . . . 24 GLU H . 16301 1 73 . 1 1 24 24 GLU CA C 13 56.433 0.3 . 1 . . . . 24 GLU CA . 16301 1 74 . 1 1 24 24 GLU CB C 13 29.280 0.3 . 1 . . . . 24 GLU CB . 16301 1 75 . 1 1 24 24 GLU N N 15 121.804 0.3 . 1 . . . . 24 GLU N . 16301 1 76 . 1 1 25 25 GLY H H 1 8.526 0.020 . 1 . . . . 25 GLY H . 16301 1 77 . 1 1 25 25 GLY CA C 13 44.761 0.3 . 1 . . . . 25 GLY CA . 16301 1 78 . 1 1 25 25 GLY N N 15 109.892 0.3 . 1 . . . . 25 GLY N . 16301 1 79 . 1 1 26 26 VAL H H 1 8.175 0.020 . 1 . . . . 26 VAL H . 16301 1 80 . 1 1 26 26 VAL CA C 13 61.925 0.3 . 1 . . . . 26 VAL CA . 16301 1 81 . 1 1 26 26 VAL CB C 13 31.898 0.3 . 1 . . . . 26 VAL CB . 16301 1 82 . 1 1 26 26 VAL N N 15 119.608 0.3 . 1 . . . . 26 VAL N . 16301 1 83 . 1 1 27 27 VAL H H 1 8.481 0.020 . 1 . . . . 27 VAL H . 16301 1 84 . 1 1 27 27 VAL CA C 13 61.767 0.3 . 1 . . . . 27 VAL CA . 16301 1 85 . 1 1 27 27 VAL CB C 13 31.791 0.3 . 1 . . . . 27 VAL CB . 16301 1 86 . 1 1 27 27 VAL N N 15 125.367 0.3 . 1 . . . . 27 VAL N . 16301 1 87 . 1 1 28 28 HIS H H 1 8.536 0.020 . 1 . . . . 28 HIS H . 16301 1 88 . 1 1 28 28 HIS CA C 13 55.956 0.3 . 1 . . . . 28 HIS CA . 16301 1 89 . 1 1 28 28 HIS CB C 13 30.562 0.3 . 1 . . . . 28 HIS CB . 16301 1 90 . 1 1 28 28 HIS N N 15 124.535 0.3 . 1 . . . . 28 HIS N . 16301 1 91 . 1 1 29 29 GLY H H 1 8.495 0.020 . 1 . . . . 29 GLY H . 16301 1 92 . 1 1 29 29 GLY CA C 13 44.715 0.3 . 1 . . . . 29 GLY CA . 16301 1 93 . 1 1 29 29 GLY N N 15 110.516 0.3 . 1 . . . . 29 GLY N . 16301 1 94 . 1 1 30 30 VAL H H 1 8.221 0.020 . 1 . . . . 30 VAL H . 16301 1 95 . 1 1 30 30 VAL CA C 13 62.082 0.3 . 1 . . . . 30 VAL CA . 16301 1 96 . 1 1 30 30 VAL CB C 13 31.685 0.3 . 1 . . . . 30 VAL CB . 16301 1 97 . 1 1 30 30 VAL N N 15 119.484 0.3 . 1 . . . . 30 VAL N . 16301 1 98 . 1 1 31 31 GLY H H 1 8.642 0.020 . 1 . . . . 31 GLY H . 16301 1 99 . 1 1 31 31 GLY CA C 13 44.583 0.3 . 1 . . . . 31 GLY CA . 16301 1 100 . 1 1 31 31 GLY N N 15 112.648 0.3 . 1 . . . . 31 GLY N . 16301 1 101 . 1 1 32 32 ALA H H 1 8.189 0.020 . 1 . . . . 32 ALA H . 16301 1 102 . 1 1 32 32 ALA CA C 13 51.914 0.3 . 1 . . . . 32 ALA CA . 16301 1 103 . 1 1 32 32 ALA N N 15 123.761 0.3 . 1 . . . . 32 ALA N . 16301 1 104 . 1 1 33 33 VAL H H 1 8.297 0.020 . 1 . . . . 33 VAL H . 16301 1 105 . 1 1 33 33 VAL CA C 13 61.951 0.3 . 1 . . . . 33 VAL CA . 16301 1 106 . 1 1 33 33 VAL CB C 13 31.791 0.3 . 1 . . . . 33 VAL CB . 16301 1 107 . 1 1 33 33 VAL N N 15 120.437 0.3 . 1 . . . . 33 VAL N . 16301 1 108 . 1 1 34 34 VAL H H 1 8.372 0.020 . 1 . . . . 34 VAL H . 16301 1 109 . 1 1 34 34 VAL CA C 13 61.808 0.3 . 1 . . . . 34 VAL CA . 16301 1 110 . 1 1 34 34 VAL CB C 13 31.845 0.3 . 1 . . . . 34 VAL CB . 16301 1 111 . 1 1 34 34 VAL N N 15 124.983 0.3 . 1 . . . . 34 VAL N . 16301 1 112 . 1 1 35 35 THR H H 1 8.397 0.020 . 1 . . . . 35 THR H . 16301 1 113 . 1 1 35 35 THR CA C 13 61.504 0.3 . 1 . . . . 35 THR CA . 16301 1 114 . 1 1 35 35 THR CB C 13 69.252 0.3 . 1 . . . . 35 THR CB . 16301 1 115 . 1 1 35 35 THR N N 15 118.614 0.3 . 1 . . . . 35 THR N . 16301 1 116 . 1 1 36 36 GLY H H 1 8.519 0.020 . 1 . . . . 36 GLY H . 16301 1 117 . 1 1 36 36 GLY CA C 13 44.788 0.3 . 1 . . . . 36 GLY CA . 16301 1 118 . 1 1 36 36 GLY N N 15 111.226 0.3 . 1 . . . . 36 GLY N . 16301 1 119 . 1 1 37 37 VAL H H 1 8.014 0.020 . 1 . . . . 37 VAL H . 16301 1 120 . 1 1 37 37 VAL CA C 13 61.846 0.3 . 1 . . . . 37 VAL CA . 16301 1 121 . 1 1 37 37 VAL CB C 13 31.845 0.3 . 1 . . . . 37 VAL CB . 16301 1 122 . 1 1 37 37 VAL N N 15 120.023 0.3 . 1 . . . . 37 VAL N . 16301 1 123 . 1 1 38 38 THR H H 1 8.397 0.020 . 1 . . . . 38 THR H . 16301 1 124 . 1 1 38 38 THR CA C 13 61.636 0.3 . 1 . . . . 38 THR CA . 16301 1 125 . 1 1 38 38 THR CB C 13 69.252 0.3 . 1 . . . . 38 THR CB . 16301 1 126 . 1 1 38 38 THR N N 15 119.028 0.3 . 1 . . . . 38 THR N . 16301 1 127 . 1 1 39 39 ALA H H 1 8.466 0.020 . 1 . . . . 39 ALA H . 16301 1 128 . 1 1 39 39 ALA CA C 13 52.019 0.3 . 1 . . . . 39 ALA CA . 16301 1 129 . 1 1 39 39 ALA CB C 13 18.378 0.3 . 1 . . . . 39 ALA CB . 16301 1 130 . 1 1 39 39 ALA N N 15 127.314 0.3 . 1 . . . . 39 ALA N . 16301 1 131 . 1 1 40 40 VAL H H 1 8.267 0.020 . 1 . . . . 40 VAL H . 16301 1 132 . 1 1 40 40 VAL CA C 13 61.925 0.3 . 1 . . . . 40 VAL CA . 16301 1 133 . 1 1 40 40 VAL CB C 13 31.845 0.3 . 1 . . . . 40 VAL CB . 16301 1 134 . 1 1 40 40 VAL N N 15 120.271 0.3 . 1 . . . . 40 VAL N . 16301 1 135 . 1 1 41 41 ALA H H 1 8.489 0.020 . 1 . . . . 41 ALA H . 16301 1 136 . 1 1 41 41 ALA CA C 13 52.124 0.3 . 1 . . . . 41 ALA CA . 16301 1 137 . 1 1 41 41 ALA CB C 13 18.378 0.3 . 1 . . . . 41 ALA CB . 16301 1 138 . 1 1 41 41 ALA N N 15 127.853 0.3 . 1 . . . . 41 ALA N . 16301 1 139 . 1 1 42 42 GLU H H 1 8.481 0.020 . 1 . . . . 42 GLU H . 16301 1 140 . 1 1 42 42 GLU CA C 13 56.249 0.3 . 1 . . . . 42 GLU CA . 16301 1 141 . 1 1 42 42 GLU CB C 13 29.280 0.3 . 1 . . . . 42 GLU CB . 16301 1 142 . 1 1 42 42 GLU N N 15 120.810 0.3 . 1 . . . . 42 GLU N . 16301 1 143 . 1 1 43 43 LYS H H 1 8.473 0.020 . 1 . . . . 43 LYS H . 16301 1 144 . 1 1 43 43 LYS CA C 13 55.960 0.3 . 1 . . . . 43 LYS CA . 16301 1 145 . 1 1 43 43 LYS CB C 13 31.898 0.3 . 1 . . . . 43 LYS CB . 16301 1 146 . 1 1 43 43 LYS N N 15 122.550 0.3 . 1 . . . . 43 LYS N . 16301 1 147 . 1 1 44 44 THR H H 1 8.267 0.020 . 1 . . . . 44 THR H . 16301 1 148 . 1 1 44 44 THR CA C 13 61.767 0.3 . 1 . . . . 44 THR CA . 16301 1 149 . 1 1 44 44 THR CB C 13 69.305 0.3 . 1 . . . . 44 THR CB . 16301 1 150 . 1 1 44 44 THR N N 15 115.548 0.3 . 1 . . . . 44 THR N . 16301 1 151 . 1 1 45 45 LYS H H 1 8.481 0.020 . 1 . . . . 45 LYS H . 16301 1 152 . 1 1 45 45 LYS CA C 13 56.197 0.3 . 1 . . . . 45 LYS CA . 16301 1 153 . 1 1 45 45 LYS CB C 13 31.845 0.3 . 1 . . . . 45 LYS CB . 16301 1 154 . 1 1 45 45 LYS N N 15 123.793 0.3 . 1 . . . . 45 LYS N . 16301 1 155 . 1 1 47 47 GLY H H 1 8.587 0.020 . 1 . . . . 47 GLY H . 16301 1 156 . 1 1 47 47 GLY CA C 13 44.899 0.3 . 1 . . . . 47 GLY CA . 16301 1 157 . 1 1 47 47 GLY N N 15 110.578 0.3 . 1 . . . . 47 GLY N . 16301 1 158 . 1 1 48 48 VAL H H 1 8.122 0.020 . 1 . . . . 48 VAL H . 16301 1 159 . 1 1 48 48 VAL CA C 13 62.293 0.3 . 1 . . . . 48 VAL CA . 16301 1 160 . 1 1 48 48 VAL N N 15 119.898 0.3 . 1 . . . . 48 VAL N . 16301 1 161 . 1 1 49 49 ALA H H 1 8.519 0.020 . 1 . . . . 49 ALA H . 16301 1 162 . 1 1 49 49 ALA CA C 13 52.440 0.3 . 1 . . . . 49 ALA CA . 16301 1 163 . 1 1 49 49 ALA CB C 13 18.058 0.3 . 1 . . . . 49 ALA CB . 16301 1 164 . 1 1 49 49 ALA N N 15 127.107 0.3 . 1 . . . . 49 ALA N . 16301 1 165 . 1 1 50 50 GLU H H 1 8.504 0.020 . 1 . . . . 50 GLU H . 16301 1 166 . 1 1 50 50 GLU CA C 13 56.512 0.3 . 1 . . . . 50 GLU CA . 16301 1 167 . 1 1 50 50 GLU CB C 13 29.226 0.3 . 1 . . . . 50 GLU CB . 16301 1 168 . 1 1 50 50 GLU N N 15 120.644 0.3 . 1 . . . . 50 GLU N . 16301 1 169 . 1 1 51 51 ALA H H 1 8.413 0.020 . 1 . . . . 51 ALA H . 16301 1 170 . 1 1 51 51 ALA CA C 13 52.440 0.3 . 1 . . . . 51 ALA CA . 16301 1 171 . 1 1 51 51 ALA CB C 13 18.111 0.3 . 1 . . . . 51 ALA CB . 16301 1 172 . 1 1 51 51 ALA N N 15 124.912 0.3 . 1 . . . . 51 ALA N . 16301 1 173 . 1 1 52 52 ALA H H 1 8.320 0.020 . 1 . . . . 52 ALA H . 16301 1 174 . 1 1 52 52 ALA CA C 13 52.413 0.3 . 1 . . . . 52 ALA CA . 16301 1 175 . 1 1 52 52 ALA CB C 13 18.165 0.3 . 1 . . . . 52 ALA CB . 16301 1 176 . 1 1 52 52 ALA N N 15 122.840 0.3 . 1 . . . . 52 ALA N . 16301 1 177 . 1 1 54 54 THR H H 1 8.213 0.020 . 1 . . . . 54 THR H . 16301 1 178 . 1 1 54 54 THR CA C 13 62.082 0.3 . 1 . . . . 54 THR CA . 16301 1 179 . 1 1 54 54 THR CB C 13 69.252 0.3 . 1 . . . . 54 THR CB . 16301 1 180 . 1 1 54 54 THR N N 15 114.223 0.3 . 1 . . . . 54 THR N . 16301 1 181 . 1 1 55 55 VAL H H 1 8.213 0.020 . 1 . . . . 55 VAL H . 16301 1 182 . 1 1 55 55 VAL CA C 13 62.529 0.3 . 1 . . . . 55 VAL CA . 16301 1 183 . 1 1 55 55 VAL CB C 13 31.685 0.3 . 1 . . . . 55 VAL CB . 16301 1 184 . 1 1 55 55 VAL N N 15 122.798 0.3 . 1 . . . . 55 VAL N . 16301 1 185 . 1 1 56 56 ALA H H 1 8.443 0.020 . 1 . . . . 56 ALA H . 16301 1 186 . 1 1 56 56 ALA CA C 13 52.545 0.3 . 1 . . . . 56 ALA CA . 16301 1 187 . 1 1 56 56 ALA N N 15 126.693 0.3 . 1 . . . . 56 ALA N . 16301 1 188 . 1 1 57 57 SER H H 1 8.344 0.020 . 1 . . . . 57 SER H . 16301 1 189 . 1 1 57 57 SER CA C 13 58.483 0.3 . 1 . . . . 57 SER CA . 16301 1 190 . 1 1 57 57 SER CB C 13 63.320 0.3 . 1 . . . . 57 SER CB . 16301 1 191 . 1 1 57 57 SER N N 15 115.223 0.3 . 1 . . . . 57 SER N . 16301 1 192 . 1 1 58 58 LYS H H 1 8.354 0.020 . 1 . . . . 58 LYS H . 16301 1 193 . 1 1 58 58 LYS CA C 13 56.118 0.3 . 1 . . . . 58 LYS CA . 16301 1 194 . 1 1 58 58 LYS CB C 13 31.845 0.3 . 1 . . . . 58 LYS CB . 16301 1 195 . 1 1 58 58 LYS N N 15 123.336 0.3 . 1 . . . . 58 LYS N . 16301 1 196 . 1 1 59 59 ALA H H 1 8.305 0.020 . 1 . . . . 59 ALA H . 16301 1 197 . 1 1 59 59 ALA CA C 13 52.376 0.3 . 1 . . . . 59 ALA CA . 16301 1 198 . 1 1 59 59 ALA CB C 13 18.165 0.3 . 1 . . . . 59 ALA CB . 16301 1 199 . 1 1 59 59 ALA N N 15 124.745 0.3 . 1 . . . . 59 ALA N . 16301 1 200 . 1 1 60 60 LYS H H 1 8.341 0.020 . 1 . . . . 60 LYS H . 16301 1 201 . 1 1 60 60 LYS CA C 13 56.090 0.3 . 1 . . . . 60 LYS CA . 16301 1 202 . 1 1 60 60 LYS CB C 13 31.898 0.3 . 1 . . . . 60 LYS CB . 16301 1 203 . 1 1 60 60 LYS N N 15 120.489 0.3 . 1 . . . . 60 LYS N . 16301 1 204 . 1 1 61 61 GLU H H 1 8.516 0.020 . 1 . . . . 61 GLU H . 16301 1 205 . 1 1 61 61 GLU CA C 13 56.276 0.3 . 1 . . . . 61 GLU CA . 16301 1 206 . 1 1 61 61 GLU CB C 13 29.494 0.3 . 1 . . . . 61 GLU CB . 16301 1 207 . 1 1 61 61 GLU N N 15 122.050 0.3 . 1 . . . . 61 GLU N . 16301 1 208 . 1 1 62 62 GLY H H 1 8.509 0.020 . 1 . . . . 62 GLY H . 16301 1 209 . 1 1 62 62 GLY CA C 13 44.734 0.3 . 1 . . . . 62 GLY CA . 16301 1 210 . 1 1 62 62 GLY N N 15 109.802 0.3 . 1 . . . . 62 GLY N . 16301 1 211 . 1 1 63 63 VAL H H 1 8.060 0.020 . 1 . . . . 63 VAL H . 16301 1 212 . 1 1 63 63 VAL CA C 13 62.109 0.3 . 1 . . . . 63 VAL CA . 16301 1 213 . 1 1 63 63 VAL CB C 13 31.738 0.3 . 1 . . . . 63 VAL CB . 16301 1 214 . 1 1 63 63 VAL N N 15 120.188 0.3 . 1 . . . . 63 VAL N . 16301 1 215 . 1 1 64 64 VAL H H 1 8.382 0.020 . 1 . . . . 64 VAL H . 16301 1 216 . 1 1 64 64 VAL CA C 13 61.846 0.3 . 1 . . . . 64 VAL CA . 16301 1 217 . 1 1 64 64 VAL CB C 13 31.845 0.3 . 1 . . . . 64 VAL CB . 16301 1 218 . 1 1 64 64 VAL N N 15 124.994 0.3 . 1 . . . . 64 VAL N . 16301 1 219 . 1 1 65 65 ALA H H 1 8.519 0.020 . 1 . . . . 65 ALA H . 16301 1 220 . 1 1 65 65 ALA CA C 13 52.045 0.3 . 1 . . . . 65 ALA CA . 16301 1 221 . 1 1 65 65 ALA CB C 13 18.271 0.3 . 1 . . . . 65 ALA CB . 16301 1 222 . 1 1 65 65 ALA N N 15 128.226 0.3 . 1 . . . . 65 ALA N . 16301 1 223 . 1 1 66 66 ALA H H 1 8.374 0.020 . 1 . . . . 66 ALA H . 16301 1 224 . 1 1 66 66 ALA CA C 13 52.177 0.3 . 1 . . . . 66 ALA CA . 16301 1 225 . 1 1 66 66 ALA CB C 13 18.218 0.3 . 1 . . . . 66 ALA CB . 16301 1 226 . 1 1 66 66 ALA N N 15 123.254 0.3 . 1 . . . . 66 ALA N . 16301 1 227 . 1 1 67 67 ALA H H 1 8.331 0.020 . 1 . . . . 67 ALA H . 16301 1 228 . 1 1 67 67 ALA CA C 13 52.440 0.3 . 1 . . . . 67 ALA CA . 16301 1 229 . 1 1 67 67 ALA CB C 13 18.111 0.3 . 1 . . . . 67 ALA CB . 16301 1 230 . 1 1 67 67 ALA N N 15 122.783 0.3 . 1 . . . . 67 ALA N . 16301 1 231 . 1 1 68 68 GLY H H 1 8.416 0.020 . 1 . . . . 68 GLY H . 16301 1 232 . 1 1 68 68 GLY CA C 13 44.767 0.3 . 1 . . . . 68 GLY CA . 16301 1 233 . 1 1 68 68 GLY N N 15 107.884 0.3 . 1 . . . . 68 GLY N . 16301 1 234 . 1 1 69 69 LYS H H 1 8.268 0.020 . 1 . . . . 69 LYS H . 16301 1 235 . 1 1 69 69 LYS CA C 13 55.750 0.3 . 1 . . . . 69 LYS CA . 16301 1 236 . 1 1 69 69 LYS CB C 13 32.165 0.3 . 1 . . . . 69 LYS CB . 16301 1 237 . 1 1 69 69 LYS N N 15 120.794 0.3 . 1 . . . . 69 LYS N . 16301 1 238 . 1 1 70 70 THR H H 1 8.344 0.020 . 1 . . . . 70 THR H . 16301 1 239 . 1 1 70 70 THR CA C 13 61.487 0.3 . 1 . . . . 70 THR CA . 16301 1 240 . 1 1 70 70 THR CB C 13 69.572 0.3 . 1 . . . . 70 THR CB . 16301 1 241 . 1 1 70 70 THR N N 15 115.740 0.3 . 1 . . . . 70 THR N . 16301 1 242 . 1 1 71 71 LYS H H 1 8.580 0.020 . 1 . . . . 71 LYS H . 16301 1 243 . 1 1 71 71 LYS CA C 13 56.065 0.3 . 1 . . . . 71 LYS CA . 16301 1 244 . 1 1 71 71 LYS CB C 13 32.005 0.3 . 1 . . . . 71 LYS CB . 16301 1 245 . 1 1 71 71 LYS N N 15 123.728 0.3 . 1 . . . . 71 LYS N . 16301 1 246 . 1 1 72 72 GLU H H 1 8.550 0.020 . 1 . . . . 72 GLU H . 16301 1 247 . 1 1 72 72 GLU CA C 13 56.328 0.3 . 1 . . . . 72 GLU CA . 16301 1 248 . 1 1 72 72 GLU CB C 13 29.280 0.3 . 1 . . . . 72 GLU CB . 16301 1 249 . 1 1 72 72 GLU N N 15 122.146 0.3 . 1 . . . . 72 GLU N . 16301 1 250 . 1 1 73 73 GLY H H 1 8.538 0.020 . 1 . . . . 73 GLY H . 16301 1 251 . 1 1 73 73 GLY CA C 13 44.841 0.3 . 1 . . . . 73 GLY CA . 16301 1 252 . 1 1 73 73 GLY N N 15 110.006 0.3 . 1 . . . . 73 GLY N . 16301 1 253 . 1 1 74 74 VAL H H 1 7.992 0.020 . 1 . . . . 74 VAL H . 16301 1 254 . 1 1 74 74 VAL CA C 13 61.820 0.3 . 1 . . . . 74 VAL CA . 16301 1 255 . 1 1 74 74 VAL CB C 13 31.791 0.3 . 1 . . . . 74 VAL CB . 16301 1 256 . 1 1 74 74 VAL N N 15 119.567 0.3 . 1 . . . . 74 VAL N . 16301 1 257 . 1 1 75 75 LEU H H 1 8.374 0.020 . 1 . . . . 75 LEU H . 16301 1 258 . 1 1 75 75 LEU CA C 13 54.568 0.3 . 1 . . . . 75 LEU CA . 16301 1 259 . 1 1 75 75 LEU CB C 13 41.410 0.3 . 1 . . . . 75 LEU CB . 16301 1 260 . 1 1 75 75 LEU N N 15 125.781 0.3 . 1 . . . . 75 LEU N . 16301 1 261 . 1 1 76 76 TYR H H 1 8.343 0.020 . 1 . . . . 76 TYR H . 16301 1 262 . 1 1 76 76 TYR CA C 13 57.406 0.3 . 1 . . . . 76 TYR CA . 16301 1 263 . 1 1 76 76 TYR CB C 13 38.097 0.3 . 1 . . . . 76 TYR CB . 16301 1 264 . 1 1 76 76 TYR N N 15 122.135 0.3 . 1 . . . . 76 TYR N . 16301 1 265 . 1 1 77 77 VAL H H 1 8.190 0.020 . 1 . . . . 77 VAL H . 16301 1 266 . 1 1 77 77 VAL CA C 13 61.781 0.3 . 1 . . . . 77 VAL CA . 16301 1 267 . 1 1 77 77 VAL CB C 13 31.791 0.3 . 1 . . . . 77 VAL CB . 16301 1 268 . 1 1 77 77 VAL N N 15 123.130 0.3 . 1 . . . . 77 VAL N . 16301 1 269 . 1 1 78 78 GLY H H 1 8.145 0.020 . 1 . . . . 78 GLY H . 16301 1 270 . 1 1 78 78 GLY CA C 13 44.662 0.3 . 1 . . . . 78 GLY CA . 16301 1 271 . 1 1 78 78 GLY N N 15 112.068 0.3 . 1 . . . . 78 GLY N . 16301 1 272 . 1 1 79 79 GLN H H 1 8.336 0.020 . 1 . . . . 79 GLN H . 16301 1 273 . 1 1 79 79 GLN CA C 13 55.356 0.3 . 1 . . . . 79 GLN CA . 16301 1 274 . 1 1 79 79 GLN CB C 13 28.745 0.3 . 1 . . . . 79 GLN CB . 16301 1 275 . 1 1 79 79 GLN N N 15 120.023 0.3 . 1 . . . . 79 GLN N . 16301 1 276 . 1 1 80 80 LYS H H 1 8.580 0.020 . 1 . . . . 80 LYS H . 16301 1 277 . 1 1 80 80 LYS CA C 13 55.934 0.3 . 1 . . . . 80 LYS CA . 16301 1 278 . 1 1 80 80 LYS CB C 13 32.059 0.3 . 1 . . . . 80 LYS CB . 16301 1 279 . 1 1 80 80 LYS N N 15 123.311 0.3 . 1 . . . . 80 LYS N . 16301 1 280 . 1 1 81 81 THR H H 1 8.374 0.020 . 1 . . . . 81 THR H . 16301 1 281 . 1 1 81 81 THR CA C 13 61.452 0.3 . 1 . . . . 81 THR CA . 16301 1 282 . 1 1 81 81 THR CB C 13 69.412 0.3 . 1 . . . . 81 THR CB . 16301 1 283 . 1 1 81 81 THR N N 15 116.791 0.3 . 1 . . . . 81 THR N . 16301 1 284 . 1 1 82 82 VAL H H 1 8.392 0.020 . 1 . . . . 82 VAL H . 16301 1 285 . 1 1 82 82 VAL CA C 13 61.820 0.3 . 1 . . . . 82 VAL CA . 16301 1 286 . 1 1 82 82 VAL CB C 13 31.898 0.3 . 1 . . . . 82 VAL CB . 16301 1 287 . 1 1 82 82 VAL N N 15 122.865 0.3 . 1 . . . . 82 VAL N . 16301 1 288 . 1 1 83 83 GLU H H 1 8.657 0.020 . 1 . . . . 83 GLU H . 16301 1 289 . 1 1 83 83 GLU CA C 13 56.355 0.3 . 1 . . . . 83 GLU CA . 16301 1 290 . 1 1 83 83 GLU CB C 13 29.333 0.3 . 1 . . . . 83 GLU CB . 16301 1 291 . 1 1 83 83 GLU N N 15 125.118 0.3 . 1 . . . . 83 GLU N . 16301 1 292 . 1 1 84 84 GLY H H 1 8.596 0.020 . 1 . . . . 84 GLY H . 16301 1 293 . 1 1 84 84 GLY CA C 13 44.846 0.3 . 1 . . . . 84 GLY CA . 16301 1 294 . 1 1 84 84 GLY N N 15 110.577 0.3 . 1 . . . . 84 GLY N . 16301 1 295 . 1 1 85 85 ALA H H 1 8.349 0.020 . 1 . . . . 85 ALA H . 16301 1 296 . 1 1 85 85 ALA CA C 13 52.466 0.3 . 1 . . . . 85 ALA CA . 16301 1 297 . 1 1 85 85 ALA CB C 13 18.271 0.3 . 1 . . . . 85 ALA CB . 16301 1 298 . 1 1 85 85 ALA N N 15 123.858 0.3 . 1 . . . . 85 ALA N . 16301 1 299 . 1 1 86 86 GLY H H 1 8.573 0.020 . 1 . . . . 86 GLY H . 16301 1 300 . 1 1 86 86 GLY CA C 13 44.846 0.3 . 1 . . . . 86 GLY CA . 16301 1 301 . 1 1 86 86 GLY N N 15 108.077 0.3 . 1 . . . . 86 GLY N . 16301 1 302 . 1 1 87 87 SER H H 1 8.236 0.020 . 1 . . . . 87 SER H . 16301 1 303 . 1 1 87 87 SER CA C 13 58.036 0.3 . 1 . . . . 87 SER CA . 16301 1 304 . 1 1 87 87 SER CB C 13 63.587 0.3 . 1 . . . . 87 SER CB . 16301 1 305 . 1 1 87 87 SER N N 15 115.699 0.3 . 1 . . . . 87 SER N . 16301 1 306 . 1 1 88 88 ILE H H 1 8.284 0.020 . 1 . . . . 88 ILE H . 16301 1 307 . 1 1 88 88 ILE CA C 13 60.900 0.3 . 1 . . . . 88 ILE CA . 16301 1 308 . 1 1 88 88 ILE CB C 13 37.723 0.3 . 1 . . . . 88 ILE CB . 16301 1 309 . 1 1 88 88 ILE N N 15 122.759 0.3 . 1 . . . . 88 ILE N . 16301 1 310 . 1 1 89 89 ALA H H 1 8.435 0.020 . 1 . . . . 89 ALA H . 16301 1 311 . 1 1 89 89 ALA CA C 13 52.177 0.3 . 1 . . . . 89 ALA CA . 16301 1 312 . 1 1 89 89 ALA CB C 13 18.218 0.3 . 1 . . . . 89 ALA CB . 16301 1 313 . 1 1 89 89 ALA N N 15 127.853 0.3 . 1 . . . . 89 ALA N . 16301 1 314 . 1 1 90 90 ALA H H 1 8.297 0.020 . 1 . . . . 90 ALA H . 16301 1 315 . 1 1 90 90 ALA CA C 13 52.045 0.3 . 1 . . . . 90 ALA CA . 16301 1 316 . 1 1 90 90 ALA CB C 13 18.271 0.3 . 1 . . . . 90 ALA CB . 16301 1 317 . 1 1 90 90 ALA N N 15 123.171 0.3 . 1 . . . . 90 ALA N . 16301 1 318 . 1 1 91 91 ALA H H 1 8.374 0.020 . 1 . . . . 91 ALA H . 16301 1 319 . 1 1 91 91 ALA CA C 13 52.045 0.3 . 1 . . . . 91 ALA CA . 16301 1 320 . 1 1 91 91 ALA CB C 13 18.325 0.3 . 1 . . . . 91 ALA CB . 16301 1 321 . 1 1 91 91 ALA N N 15 123.585 0.3 . 1 . . . . 91 ALA N . 16301 1 322 . 1 1 92 92 THR H H 1 8.183 0.020 . 1 . . . . 92 THR H . 16301 1 323 . 1 1 92 92 THR CA C 13 61.636 0.3 . 1 . . . . 92 THR CA . 16301 1 324 . 1 1 92 92 THR CB C 13 69.359 0.3 . 1 . . . . 92 THR CB . 16301 1 325 . 1 1 92 92 THR N N 15 112.607 0.3 . 1 . . . . 92 THR N . 16301 1 326 . 1 1 93 93 GLY H H 1 8.382 0.020 . 1 . . . . 93 GLY H . 16301 1 327 . 1 1 93 93 GLY CA C 13 44.707 0.3 . 1 . . . . 93 GLY CA . 16301 1 328 . 1 1 93 93 GLY N N 15 110.536 0.3 . 1 . . . . 93 GLY N . 16301 1 329 . 1 1 94 94 PHE H H 1 8.181 0.020 . 1 . . . . 94 PHE H . 16301 1 330 . 1 1 94 94 PHE CA C 13 57.506 0.3 . 1 . . . . 94 PHE CA . 16301 1 331 . 1 1 94 94 PHE CB C 13 38.952 0.3 . 1 . . . . 94 PHE CB . 16301 1 332 . 1 1 94 94 PHE N N 15 120.313 0.3 . 1 . . . . 94 PHE N . 16301 1 333 . 1 1 95 95 VAL H H 1 8.145 0.020 . 1 . . . . 95 VAL H . 16301 1 334 . 1 1 95 95 VAL CA C 13 61.514 0.3 . 1 . . . . 95 VAL CA . 16301 1 335 . 1 1 95 95 VAL CB C 13 32.165 0.3 . 1 . . . . 95 VAL CB . 16301 1 336 . 1 1 95 95 VAL N N 15 123.751 0.3 . 1 . . . . 95 VAL N . 16301 1 337 . 1 1 96 96 LYS H H 1 8.481 0.020 . 1 . . . . 96 LYS H . 16301 1 338 . 1 1 96 96 LYS CA C 13 55.929 0.3 . 1 . . . . 96 LYS CA . 16301 1 339 . 1 1 96 96 LYS CB C 13 32.005 0.3 . 1 . . . . 96 LYS CB . 16301 1 340 . 1 1 96 96 LYS N N 15 126.278 0.3 . 1 . . . . 96 LYS N . 16301 1 341 . 1 1 97 97 LYS H H 1 8.565 0.020 . 1 . . . . 97 LYS H . 16301 1 342 . 1 1 97 97 LYS CA C 13 56.010 0.3 . 1 . . . . 97 LYS CA . 16301 1 343 . 1 1 97 97 LYS CB C 13 32.005 0.3 . 1 . . . . 97 LYS CB . 16301 1 344 . 1 1 97 97 LYS N N 15 123.710 0.3 . 1 . . . . 97 LYS N . 16301 1 345 . 1 1 98 98 ASP H H 1 8.496 0.020 . 1 . . . . 98 ASP H . 16301 1 346 . 1 1 98 98 ASP CA C 13 54.086 0.3 . 1 . . . . 98 ASP CA . 16301 1 347 . 1 1 98 98 ASP CB C 13 40.342 0.3 . 1 . . . . 98 ASP CB . 16301 1 348 . 1 1 98 98 ASP N N 15 121.100 0.3 . 1 . . . . 98 ASP N . 16301 1 349 . 1 1 99 99 GLN H H 1 8.435 0.020 . 1 . . . . 99 GLN H . 16301 1 350 . 1 1 99 99 GLN CA C 13 55.368 0.3 . 1 . . . . 99 GLN CA . 16301 1 351 . 1 1 99 99 GLN CB C 13 28.425 0.3 . 1 . . . . 99 GLN CB . 16301 1 352 . 1 1 99 99 GLN N N 15 120.105 0.3 . 1 . . . . 99 GLN N . 16301 1 353 . 1 1 100 100 LEU H H 1 8.389 0.020 . 1 . . . . 100 LEU H . 16301 1 354 . 1 1 100 100 LEU CA C 13 54.968 0.3 . 1 . . . . 100 LEU CA . 16301 1 355 . 1 1 100 100 LEU CB C 13 41.090 0.3 . 1 . . . . 100 LEU CB . 16301 1 356 . 1 1 100 100 LEU N N 15 122.798 0.3 . 1 . . . . 100 LEU N . 16301 1 357 . 1 1 101 101 GLY H H 1 8.558 0.020 . 1 . . . . 101 GLY H . 16301 1 358 . 1 1 101 101 GLY CA C 13 44.814 0.3 . 1 . . . . 101 GLY CA . 16301 1 359 . 1 1 101 101 GLY N N 15 109.665 0.3 . 1 . . . . 101 GLY N . 16301 1 360 . 1 1 102 102 LYS H H 1 8.297 0.020 . 1 . . . . 102 LYS H . 16301 1 361 . 1 1 102 102 LYS CA C 13 55.769 0.3 . 1 . . . . 102 LYS CA . 16301 1 362 . 1 1 102 102 LYS CB C 13 32.059 0.3 . 1 . . . . 102 LYS CB . 16301 1 363 . 1 1 102 102 LYS N N 15 120.727 0.3 . 1 . . . . 102 LYS N . 16301 1 364 . 1 1 103 103 ASN H H 1 8.708 0.020 . 1 . . . . 103 ASN H . 16301 1 365 . 1 1 103 103 ASN CA C 13 52.964 0.3 . 1 . . . . 103 ASN CA . 16301 1 366 . 1 1 103 103 ASN CB C 13 38.151 0.3 . 1 . . . . 103 ASN CB . 16301 1 367 . 1 1 103 103 ASN N N 15 119.884 0.3 . 1 . . . . 103 ASN N . 16301 1 368 . 1 1 104 104 GLU H H 1 8.565 0.020 . 1 . . . . 104 GLU H . 16301 1 369 . 1 1 104 104 GLU CA C 13 56.223 0.3 . 1 . . . . 104 GLU CA . 16301 1 370 . 1 1 104 104 GLU CB C 13 29.280 0.3 . 1 . . . . 104 GLU CB . 16301 1 371 . 1 1 104 104 GLU N N 15 121.307 0.3 . 1 . . . . 104 GLU N . 16301 1 372 . 1 1 105 105 GLU H H 1 8.558 0.020 . 1 . . . . 105 GLU H . 16301 1 373 . 1 1 105 105 GLU CA C 13 56.410 0.3 . 1 . . . . 105 GLU CA . 16301 1 374 . 1 1 105 105 GLU CB C 13 29.226 0.3 . 1 . . . . 105 GLU CB . 16301 1 375 . 1 1 105 105 GLU N N 15 121.763 0.3 . 1 . . . . 105 GLU N . 16301 1 376 . 1 1 106 106 GLY H H 1 8.519 0.020 . 1 . . . . 106 GLY H . 16301 1 377 . 1 1 106 106 GLY CA C 13 44.547 0.3 . 1 . . . . 106 GLY CA . 16301 1 378 . 1 1 106 106 GLY N N 15 110.121 0.3 . 1 . . . . 106 GLY N . 16301 1 379 . 1 1 107 107 ALA H H 1 8.206 0.020 . 1 . . . . 107 ALA H . 16301 1 380 . 1 1 107 107 ALA CA C 13 50.051 0.3 . 1 . . . . 107 ALA CA . 16301 1 381 . 1 1 107 107 ALA CB C 13 17.256 0.3 . 1 . . . . 107 ALA CB . 16301 1 382 . 1 1 107 107 ALA N N 15 124.828 0.3 . 1 . . . . 107 ALA N . 16301 1 383 . 1 1 109 109 GLN H H 1 8.672 0.020 . 1 . . . . 109 GLN H . 16301 1 384 . 1 1 109 109 GLN CA C 13 55.208 0.3 . 1 . . . . 109 GLN CA . 16301 1 385 . 1 1 109 109 GLN CB C 13 28.745 0.3 . 1 . . . . 109 GLN CB . 16301 1 386 . 1 1 109 109 GLN N N 15 121.100 0.3 . 1 . . . . 109 GLN N . 16301 1 387 . 1 1 110 110 GLU H H 1 8.619 0.020 . 1 . . . . 110 GLU H . 16301 1 388 . 1 1 110 110 GLU CA C 13 56.170 0.3 . 1 . . . . 110 GLU CA . 16301 1 389 . 1 1 110 110 GLU CB C 13 29.547 0.3 . 1 . . . . 110 GLU CB . 16301 1 390 . 1 1 110 110 GLU N N 15 122.508 0.3 . 1 . . . . 110 GLU N . 16301 1 391 . 1 1 111 111 GLY H H 1 8.565 0.020 . 1 . . . . 111 GLY H . 16301 1 392 . 1 1 111 111 GLY CA C 13 44.761 0.3 . 1 . . . . 111 GLY CA . 16301 1 393 . 1 1 111 111 GLY N N 15 110.163 0.3 . 1 . . . . 111 GLY N . 16301 1 394 . 1 1 112 112 ILE H H 1 8.091 0.020 . 1 . . . . 112 ILE H . 16301 1 395 . 1 1 112 112 ILE CA C 13 60.445 0.3 . 1 . . . . 112 ILE CA . 16301 1 396 . 1 1 112 112 ILE CB C 13 37.616 0.3 . 1 . . . . 112 ILE CB . 16301 1 397 . 1 1 112 112 ILE N N 15 120.271 0.3 . 1 . . . . 112 ILE N . 16301 1 398 . 1 1 113 113 LEU H H 1 8.504 0.020 . 1 . . . . 113 LEU H . 16301 1 399 . 1 1 113 113 LEU CA C 13 54.513 0.3 . 1 . . . . 113 LEU CA . 16301 1 400 . 1 1 113 113 LEU CB C 13 41.250 0.3 . 1 . . . . 113 LEU CB . 16301 1 401 . 1 1 113 113 LEU N N 15 127.024 0.3 . 1 . . . . 113 LEU N . 16301 1 402 . 1 1 114 114 GLU H H 1 8.512 0.020 . 1 . . . . 114 GLU H . 16301 1 403 . 1 1 114 114 GLU CA C 13 55.929 0.3 . 1 . . . . 114 GLU CA . 16301 1 404 . 1 1 114 114 GLU CB C 13 29.547 0.3 . 1 . . . . 114 GLU CB . 16301 1 405 . 1 1 114 114 GLU N N 15 122.218 0.3 . 1 . . . . 114 GLU N . 16301 1 406 . 1 1 115 115 ASP H H 1 8.458 0.020 . 1 . . . . 115 ASP H . 16301 1 407 . 1 1 115 115 ASP CA C 13 53.899 0.3 . 1 . . . . 115 ASP CA . 16301 1 408 . 1 1 115 115 ASP CB C 13 40.448 0.3 . 1 . . . . 115 ASP CB . 16301 1 409 . 1 1 115 115 ASP N N 15 121.390 0.3 . 1 . . . . 115 ASP N . 16301 1 410 . 1 1 116 116 MET H H 1 8.366 0.020 . 1 . . . . 116 MET H . 16301 1 411 . 1 1 116 116 MET CA C 13 52.777 0.3 . 1 . . . . 116 MET CA . 16301 1 412 . 1 1 116 116 MET CB C 13 31.578 0.3 . 1 . . . . 116 MET CB . 16301 1 413 . 1 1 116 116 MET N N 15 122.011 0.3 . 1 . . . . 116 MET N . 16301 1 414 . 1 1 118 118 VAL H H 1 8.389 0.020 . 1 . . . . 118 VAL H . 16301 1 415 . 1 1 118 118 VAL CA C 13 61.434 0.3 . 1 . . . . 118 VAL CA . 16301 1 416 . 1 1 118 118 VAL CB C 13 32.059 0.3 . 1 . . . . 118 VAL CB . 16301 1 417 . 1 1 118 118 VAL N N 15 120.810 0.3 . 1 . . . . 118 VAL N . 16301 1 418 . 1 1 119 119 ASP H H 1 8.619 0.020 . 1 . . . . 119 ASP H . 16301 1 419 . 1 1 119 119 ASP CA C 13 51.788 0.3 . 1 . . . . 119 ASP CA . 16301 1 420 . 1 1 119 119 ASP CB C 13 40.342 0.3 . 1 . . . . 119 ASP CB . 16301 1 421 . 1 1 119 119 ASP N N 15 125.905 0.3 . 1 . . . . 119 ASP N . 16301 1 422 . 1 1 121 121 ASP H H 1 8.473 0.020 . 1 . . . . 121 ASP H . 16301 1 423 . 1 1 121 121 ASP CA C 13 54.166 0.3 . 1 . . . . 121 ASP CA . 16301 1 424 . 1 1 121 121 ASP CB C 13 40.288 0.3 . 1 . . . . 121 ASP CB . 16301 1 425 . 1 1 121 121 ASP N N 15 119.277 0.3 . 1 . . . . 121 ASP N . 16301 1 426 . 1 1 122 122 ASN H H 1 8.221 0.020 . 1 . . . . 122 ASN H . 16301 1 427 . 1 1 122 122 ASN CA C 13 53.071 0.3 . 1 . . . . 122 ASN CA . 16301 1 428 . 1 1 122 122 ASN CB C 13 38.685 0.3 . 1 . . . . 122 ASN CB . 16301 1 429 . 1 1 122 122 ASN N N 15 119.028 0.3 . 1 . . . . 122 ASN N . 16301 1 430 . 1 1 123 123 GLU H H 1 8.466 0.020 . 1 . . . . 123 GLU H . 16301 1 431 . 1 1 123 123 GLU CA C 13 56.357 0.3 . 1 . . . . 123 GLU CA . 16301 1 432 . 1 1 123 123 GLU CB C 13 29.226 0.3 . 1 . . . . 123 GLU CB . 16301 1 433 . 1 1 123 123 GLU N N 15 121.680 0.3 . 1 . . . . 123 GLU N . 16301 1 434 . 1 1 124 124 ALA H H 1 8.320 0.020 . 1 . . . . 124 ALA H . 16301 1 435 . 1 1 124 124 ALA CA C 13 51.841 0.3 . 1 . . . . 124 ALA CA . 16301 1 436 . 1 1 124 124 ALA CB C 13 18.271 0.3 . 1 . . . . 124 ALA CB . 16301 1 437 . 1 1 124 124 ALA N N 15 124.455 0.3 . 1 . . . . 124 ALA N . 16301 1 438 . 1 1 125 125 TYR H H 1 8.145 0.020 . 1 . . . . 125 TYR H . 16301 1 439 . 1 1 125 125 TYR CA C 13 57.346 0.3 . 1 . . . . 125 TYR CA . 16301 1 440 . 1 1 125 125 TYR CB C 13 38.311 0.3 . 1 . . . . 125 TYR CB . 16301 1 441 . 1 1 125 125 TYR N N 15 120.105 0.3 . 1 . . . . 125 TYR N . 16301 1 442 . 1 1 126 126 GLU H H 1 8.236 0.020 . 1 . . . . 126 GLU H . 16301 1 443 . 1 1 126 126 GLU CA C 13 55.155 0.3 . 1 . . . . 126 GLU CA . 16301 1 444 . 1 1 126 126 GLU CB C 13 29.814 0.3 . 1 . . . . 126 GLU CB . 16301 1 445 . 1 1 126 126 GLU N N 15 123.875 0.3 . 1 . . . . 126 GLU N . 16301 1 446 . 1 1 127 127 MET H H 1 8.527 0.020 . 1 . . . . 127 MET H . 16301 1 447 . 1 1 127 127 MET CA C 13 52.857 0.3 . 1 . . . . 127 MET CA . 16301 1 448 . 1 1 127 127 MET CB C 13 31.524 0.3 . 1 . . . . 127 MET CB . 16301 1 449 . 1 1 127 127 MET N N 15 123.917 0.3 . 1 . . . . 127 MET N . 16301 1 450 . 1 1 129 129 SER H H 1 8.588 0.020 . 1 . . . . 129 SER H . 16301 1 451 . 1 1 129 129 SER CA C 13 57.880 0.3 . 1 . . . . 129 SER CA . 16301 1 452 . 1 1 129 129 SER CB C 13 63.641 0.3 . 1 . . . . 129 SER CB . 16301 1 453 . 1 1 129 129 SER N N 15 116.791 0.3 . 1 . . . . 129 SER N . 16301 1 454 . 1 1 130 130 GLU H H 1 8.672 0.020 . 1 . . . . 130 GLU H . 16301 1 455 . 1 1 130 130 GLU CA C 13 56.010 0.3 . 1 . . . . 130 GLU CA . 16301 1 456 . 1 1 130 130 GLU CB C 13 29.387 0.3 . 1 . . . . 130 GLU CB . 16301 1 457 . 1 1 130 130 GLU N N 15 123.213 0.3 . 1 . . . . 130 GLU N . 16301 1 458 . 1 1 131 131 GLU H H 1 8.565 0.020 . 1 . . . . 131 GLU H . 16301 1 459 . 1 1 131 131 GLU CA C 13 56.357 0.3 . 1 . . . . 131 GLU CA . 16301 1 460 . 1 1 131 131 GLU CB C 13 29.333 0.3 . 1 . . . . 131 GLU CB . 16301 1 461 . 1 1 131 131 GLU N N 15 122.053 0.3 . 1 . . . . 131 GLU N . 16301 1 462 . 1 1 132 132 GLY H H 1 8.504 0.020 . 1 . . . . 132 GLY H . 16301 1 463 . 1 1 132 132 GLY CA C 13 44.734 0.3 . 1 . . . . 132 GLY CA . 16301 1 464 . 1 1 132 132 GLY N N 15 109.914 0.3 . 1 . . . . 132 GLY N . 16301 1 465 . 1 1 133 133 TYR H H 1 8.175 0.020 . 1 . . . . 133 TYR H . 16301 1 466 . 1 1 133 133 TYR CA C 13 57.639 0.3 . 1 . . . . 133 TYR CA . 16301 1 467 . 1 1 133 133 TYR CB C 13 38.097 0.3 . 1 . . . . 133 TYR CB . 16301 1 468 . 1 1 133 133 TYR N N 15 120.354 0.3 . 1 . . . . 133 TYR N . 16301 1 469 . 1 1 134 134 GLN H H 1 8.305 0.020 . 1 . . . . 134 GLN H . 16301 1 470 . 1 1 134 134 GLN CA C 13 54.861 0.3 . 1 . . . . 134 GLN CA . 16301 1 471 . 1 1 134 134 GLN CB C 13 29.066 0.3 . 1 . . . . 134 GLN CB . 16301 1 472 . 1 1 134 134 GLN N N 15 122.798 0.3 . 1 . . . . 134 GLN N . 16301 1 473 . 1 1 135 135 ASP H H 1 8.328 0.020 . 1 . . . . 135 ASP H . 16301 1 474 . 1 1 135 135 ASP CA C 13 53.819 0.3 . 1 . . . . 135 ASP CA . 16301 1 475 . 1 1 135 135 ASP CB C 13 40.448 0.3 . 1 . . . . 135 ASP CB . 16301 1 476 . 1 1 135 135 ASP N N 15 121.680 0.3 . 1 . . . . 135 ASP N . 16301 1 477 . 1 1 136 136 TYR H H 1 8.145 0.020 . 1 . . . . 136 TYR H . 16301 1 478 . 1 1 136 136 TYR CA C 13 57.132 0.3 . 1 . . . . 136 TYR CA . 16301 1 479 . 1 1 136 136 TYR CB C 13 38.418 0.3 . 1 . . . . 136 TYR CB . 16301 1 480 . 1 1 136 136 TYR N N 15 120.478 0.3 . 1 . . . . 136 TYR N . 16301 1 481 . 1 1 137 137 GLU H H 1 8.359 0.020 . 1 . . . . 137 GLU H . 16301 1 482 . 1 1 137 137 GLU CA C 13 53.151 0.3 . 1 . . . . 137 GLU CA . 16301 1 483 . 1 1 137 137 GLU CB C 13 29.333 0.3 . 1 . . . . 137 GLU CB . 16301 1 484 . 1 1 137 137 GLU N N 15 125.367 0.3 . 1 . . . . 137 GLU N . 16301 1 485 . 1 1 139 139 GLU H H 1 8.603 0.020 . 1 . . . . 139 GLU H . 16301 1 486 . 1 1 139 139 GLU CA C 13 56.143 0.3 . 1 . . . . 139 GLU CA . 16301 1 487 . 1 1 139 139 GLU CB C 13 29.387 0.3 . 1 . . . . 139 GLU CB . 16301 1 488 . 1 1 139 139 GLU N N 15 121.514 0.3 . 1 . . . . 139 GLU N . 16301 1 489 . 1 1 140 140 ALA H H 1 8.091 0.020 . 1 . . . . 140 ALA H . 16301 1 490 . 1 1 140 140 ALA CA C 13 53.391 0.3 . 1 . . . . 140 ALA CA . 16301 1 491 . 1 1 140 140 ALA CB C 13 19.233 0.3 . 1 . . . . 140 ALA CB . 16301 1 492 . 1 1 140 140 ALA N N 15 130.795 0.3 . 1 . . . . 140 ALA N . 16301 1 stop_ save_