data_51633 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51633 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Alpha-synuclein linker region mutant "4G" bound to SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-16 _Entry.Accession_date 2022-09-16 _Entry.Last_release_date 2022-09-16 _Entry.Original_release_date 2022-09-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Backbone chemical shift assignments for alpha-synuclein linker region mutants 39-42 YVGS>GGGG (4G) in presence of 40mM deuterated SDS micelles at pH 6.8 at 40 degrees C. ; _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 Tapojyoti Das . . . 0000-0002-4644-1499 51633 2 Meraj Ramezani . . . . 51633 3 David Snead . . . . 51633 4 Cristian Follmer . . . . 51633 5 Peter Chung . . . . 51633 6 Ka-Yee Lee . . . . 51633 7 David Holowka . . . . 51633 8 Barbara Baird . . . . 51633 9 David Eliezer . . . . 51633 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51633 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 393 51633 '15N chemical shifts' 133 51633 '1H chemical shifts' 133 51633 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 . . 2023-02-08 . original BMRB . 51633 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51632 'Alpha-synuclein linker region mutant "3AE" bound to SDS micelles' 51633 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51633 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36551244 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Role of Membrane Affinity and Binding Modes in Alpha-Synuclein Regulation of Vesicle Release and Trafficking ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full Biomolecules _Citation.Journal_volume 12 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _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 1816 _Citation.Page_last 1816 _Citation.Year 2022 _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 Tapojyoti Das . . . . 51633 1 2 Meraj Ramezani . . . . 51633 1 3 David Snead . . . . 51633 1 4 Cristian Follmer . . . . 51633 1 5 Peter Chung . . . . 51633 1 6 Ka-Yee Lee . . . . 51633 1 7 David Holowka . . . . 51633 1 8 Barbara Baird . . . . 51633 1 9 David Eliezer . . . . 51633 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51633 _Assembly.ID 1 _Assembly.Name 'Alpha-synuclein monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 Alpha-synuclein 1 $entity_1 . . yes native yes yes . . . 51633 1 2 2H-SDS 2 $entity_SDS . . no native no no . . . 51633 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51633 _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 ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLGG GGKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment Full-length _Entity.Mutation '39-42 YVGS>GGGG' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51633 1 2 . ASP . 51633 1 3 . VAL . 51633 1 4 . PHE . 51633 1 5 . MET . 51633 1 6 . LYS . 51633 1 7 . GLY . 51633 1 8 . LEU . 51633 1 9 . SER . 51633 1 10 . LYS . 51633 1 11 . ALA . 51633 1 12 . LYS . 51633 1 13 . GLU . 51633 1 14 . GLY . 51633 1 15 . VAL . 51633 1 16 . VAL . 51633 1 17 . ALA . 51633 1 18 . ALA . 51633 1 19 . ALA . 51633 1 20 . GLU . 51633 1 21 . LYS . 51633 1 22 . THR . 51633 1 23 . LYS . 51633 1 24 . GLN . 51633 1 25 . GLY . 51633 1 26 . VAL . 51633 1 27 . ALA . 51633 1 28 . GLU . 51633 1 29 . ALA . 51633 1 30 . ALA . 51633 1 31 . GLY . 51633 1 32 . LYS . 51633 1 33 . THR . 51633 1 34 . LYS . 51633 1 35 . GLU . 51633 1 36 . GLY . 51633 1 37 . VAL . 51633 1 38 . LEU . 51633 1 39 . GLY . 51633 1 40 . GLY . 51633 1 41 . GLY . 51633 1 42 . GLY . 51633 1 43 . LYS . 51633 1 44 . THR . 51633 1 45 . LYS . 51633 1 46 . GLU . 51633 1 47 . GLY . 51633 1 48 . VAL . 51633 1 49 . VAL . 51633 1 50 . HIS . 51633 1 51 . GLY . 51633 1 52 . VAL . 51633 1 53 . ALA . 51633 1 54 . THR . 51633 1 55 . VAL . 51633 1 56 . ALA . 51633 1 57 . GLU . 51633 1 58 . LYS . 51633 1 59 . THR . 51633 1 60 . LYS . 51633 1 61 . GLU . 51633 1 62 . GLN . 51633 1 63 . VAL . 51633 1 64 . THR . 51633 1 65 . ASN . 51633 1 66 . VAL . 51633 1 67 . GLY . 51633 1 68 . GLY . 51633 1 69 . ALA . 51633 1 70 . VAL . 51633 1 71 . VAL . 51633 1 72 . THR . 51633 1 73 . GLY . 51633 1 74 . VAL . 51633 1 75 . THR . 51633 1 76 . ALA . 51633 1 77 . VAL . 51633 1 78 . ALA . 51633 1 79 . GLN . 51633 1 80 . LYS . 51633 1 81 . THR . 51633 1 82 . VAL . 51633 1 83 . GLU . 51633 1 84 . GLY . 51633 1 85 . ALA . 51633 1 86 . GLY . 51633 1 87 . SER . 51633 1 88 . ILE . 51633 1 89 . ALA . 51633 1 90 . ALA . 51633 1 91 . ALA . 51633 1 92 . THR . 51633 1 93 . GLY . 51633 1 94 . PHE . 51633 1 95 . VAL . 51633 1 96 . LYS . 51633 1 97 . LYS . 51633 1 98 . ASP . 51633 1 99 . GLN . 51633 1 100 . LEU . 51633 1 101 . GLY . 51633 1 102 . LYS . 51633 1 103 . ASN . 51633 1 104 . GLU . 51633 1 105 . GLU . 51633 1 106 . GLY . 51633 1 107 . ALA . 51633 1 108 . PRO . 51633 1 109 . GLN . 51633 1 110 . GLU . 51633 1 111 . GLY . 51633 1 112 . ILE . 51633 1 113 . LEU . 51633 1 114 . GLU . 51633 1 115 . ASP . 51633 1 116 . MET . 51633 1 117 . PRO . 51633 1 118 . VAL . 51633 1 119 . ASP . 51633 1 120 . PRO . 51633 1 121 . ASP . 51633 1 122 . ASN . 51633 1 123 . GLU . 51633 1 124 . ALA . 51633 1 125 . TYR . 51633 1 126 . GLU . 51633 1 127 . MET . 51633 1 128 . PRO . 51633 1 129 . SER . 51633 1 130 . GLU . 51633 1 131 . GLU . 51633 1 132 . GLY . 51633 1 133 . TYR . 51633 1 134 . GLN . 51633 1 135 . ASP . 51633 1 136 . TYR . 51633 1 137 . GLU . 51633 1 138 . PRO . 51633 1 139 . GLU . 51633 1 140 . ALA . 51633 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 51633 1 . ASP 2 2 51633 1 . VAL 3 3 51633 1 . PHE 4 4 51633 1 . MET 5 5 51633 1 . LYS 6 6 51633 1 . GLY 7 7 51633 1 . LEU 8 8 51633 1 . SER 9 9 51633 1 . LYS 10 10 51633 1 . ALA 11 11 51633 1 . LYS 12 12 51633 1 . GLU 13 13 51633 1 . GLY 14 14 51633 1 . VAL 15 15 51633 1 . VAL 16 16 51633 1 . ALA 17 17 51633 1 . ALA 18 18 51633 1 . ALA 19 19 51633 1 . GLU 20 20 51633 1 . LYS 21 21 51633 1 . THR 22 22 51633 1 . LYS 23 23 51633 1 . GLN 24 24 51633 1 . GLY 25 25 51633 1 . VAL 26 26 51633 1 . ALA 27 27 51633 1 . GLU 28 28 51633 1 . ALA 29 29 51633 1 . ALA 30 30 51633 1 . GLY 31 31 51633 1 . LYS 32 32 51633 1 . THR 33 33 51633 1 . LYS 34 34 51633 1 . GLU 35 35 51633 1 . GLY 36 36 51633 1 . VAL 37 37 51633 1 . LEU 38 38 51633 1 . GLY 39 39 51633 1 . GLY 40 40 51633 1 . GLY 41 41 51633 1 . GLY 42 42 51633 1 . LYS 43 43 51633 1 . THR 44 44 51633 1 . LYS 45 45 51633 1 . GLU 46 46 51633 1 . GLY 47 47 51633 1 . VAL 48 48 51633 1 . VAL 49 49 51633 1 . HIS 50 50 51633 1 . GLY 51 51 51633 1 . VAL 52 52 51633 1 . ALA 53 53 51633 1 . THR 54 54 51633 1 . VAL 55 55 51633 1 . ALA 56 56 51633 1 . GLU 57 57 51633 1 . LYS 58 58 51633 1 . THR 59 59 51633 1 . LYS 60 60 51633 1 . GLU 61 61 51633 1 . GLN 62 62 51633 1 . VAL 63 63 51633 1 . THR 64 64 51633 1 . ASN 65 65 51633 1 . VAL 66 66 51633 1 . GLY 67 67 51633 1 . GLY 68 68 51633 1 . ALA 69 69 51633 1 . VAL 70 70 51633 1 . VAL 71 71 51633 1 . THR 72 72 51633 1 . GLY 73 73 51633 1 . VAL 74 74 51633 1 . THR 75 75 51633 1 . ALA 76 76 51633 1 . VAL 77 77 51633 1 . ALA 78 78 51633 1 . GLN 79 79 51633 1 . LYS 80 80 51633 1 . THR 81 81 51633 1 . VAL 82 82 51633 1 . GLU 83 83 51633 1 . GLY 84 84 51633 1 . ALA 85 85 51633 1 . GLY 86 86 51633 1 . SER 87 87 51633 1 . ILE 88 88 51633 1 . ALA 89 89 51633 1 . ALA 90 90 51633 1 . ALA 91 91 51633 1 . THR 92 92 51633 1 . GLY 93 93 51633 1 . PHE 94 94 51633 1 . VAL 95 95 51633 1 . LYS 96 96 51633 1 . LYS 97 97 51633 1 . ASP 98 98 51633 1 . GLN 99 99 51633 1 . LEU 100 100 51633 1 . GLY 101 101 51633 1 . LYS 102 102 51633 1 . ASN 103 103 51633 1 . GLU 104 104 51633 1 . GLU 105 105 51633 1 . GLY 106 106 51633 1 . ALA 107 107 51633 1 . PRO 108 108 51633 1 . GLN 109 109 51633 1 . GLU 110 110 51633 1 . GLY 111 111 51633 1 . ILE 112 112 51633 1 . LEU 113 113 51633 1 . GLU 114 114 51633 1 . ASP 115 115 51633 1 . MET 116 116 51633 1 . PRO 117 117 51633 1 . VAL 118 118 51633 1 . ASP 119 119 51633 1 . PRO 120 120 51633 1 . ASP 121 121 51633 1 . ASN 122 122 51633 1 . GLU 123 123 51633 1 . ALA 124 124 51633 1 . TYR 125 125 51633 1 . GLU 126 126 51633 1 . MET 127 127 51633 1 . PRO 128 128 51633 1 . SER 129 129 51633 1 . GLU 130 130 51633 1 . GLU 131 131 51633 1 . GLY 132 132 51633 1 . TYR 133 133 51633 1 . GLN 134 134 51633 1 . ASP 135 135 51633 1 . TYR 136 136 51633 1 . GLU 137 137 51633 1 . PRO 138 138 51633 1 . GLU 139 139 51633 1 . ALA 140 140 51633 1 stop_ save_ save_entity_SDS _Entity.Sf_category entity _Entity.Sf_framecode entity_SDS _Entity.Entry_ID 51633 _Entity.ID 2 _Entity.BMRB_code SDS _Entity.Name entity_SDS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID SDS _Entity.Nonpolymer_comp_label $chem_comp_SDS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 266.397 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DODECYL SULFATE' BMRB 51633 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'DODECYL SULFATE' BMRB 51633 2 SDS 'Three letter code' 51633 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SDS $chem_comp_SDS 51633 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51633 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51633 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 51633 _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 . . pT7.7 . . . 51633 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SDS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SDS _Chem_comp.Entry_ID 51633 _Chem_comp.ID SDS _Chem_comp.Provenance PDB _Chem_comp.Name 'DODECYL SULFATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SDS _Chem_comp.PDB_code SDS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SDS _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H26 O4 S' _Chem_comp.Formula_weight 266.397 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1H0J _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCOS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 51633 SDS CCCCCCCCCCCCOS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51633 SDS CCCCCCCCCCCCO[S](O)(=O)=O SMILES CACTVS 3.341 51633 SDS CCCCCCCCCCCCO[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.341 51633 SDS InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) InChI InChI 1.03 51633 SDS MOTZDAYCYVMXPC-UHFFFAOYSA-N InChIKey InChI 1.03 51633 SDS O=S(=O)(OCCCCCCCCCCCC)O SMILES ACDLabs 10.04 51633 SDS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'dodecyl hydrogen sulfate' 'SYSTEMATIC NAME' ACDLabs 10.04 51633 SDS 'dodecyl hydrogen sulfate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51633 SDS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID S S S S . S . . N 0 . . . 1 N N . . . . 22.198 . 28.493 . 33.930 . 0.101 0.075 -5.920 1 . 51633 SDS O1S O1S O1S O1S . O . . N 0 . . . 1 N N . . . . 20.781 . 28.371 . 34.320 . -0.749 0.527 -6.964 2 . 51633 SDS O2S O2S O2S O2S . O . . N 0 . . . 1 N N . . . . 22.344 . 29.604 . 32.964 . -0.778 -0.017 -4.681 3 . 51633 SDS O3S O3S O3S O3S . O . . N 0 . . . 1 N N . . . . 23.015 . 28.755 . 35.134 . 0.504 -1.341 -6.299 4 . 51633 SDS O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 22.640 . 27.239 . 33.306 . 1.296 0.717 -5.498 5 . 51633 SDS C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 22.157 . 30.823 . 33.013 . 0.092 0.060 -3.550 6 . 51633 SDS C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 27.995 . 37.240 . 27.789 . -0.201 -0.052 10.215 7 . 51633 SDS C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 27.728 . 37.602 . 29.222 . 0.624 0.035 8.930 8 . 51633 SDS C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 28.843 . 37.091 . 30.122 . -0.307 -0.047 7.719 9 . 51633 SDS C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 28.296 . 37.325 . 31.538 . 0.517 0.040 6.434 10 . 51633 SDS C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 28.593 . 35.991 . 32.241 . -0.413 -0.042 5.223 11 . 51633 SDS C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 27.220 . 35.604 . 32.834 . 0.411 0.045 3.937 12 . 51633 SDS C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 27.043 . 34.103 . 32.611 . -0.520 -0.037 2.727 13 . 51633 SDS C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 25.791 . 33.822 . 31.789 . 0.304 0.050 1.441 14 . 51633 SDS C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 25.258 . 32.423 . 32.069 . -0.626 -0.032 0.230 15 . 51633 SDS C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 23.729 . 32.501 . 32.042 . 0.198 0.055 -1.054 16 . 51633 SDS C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 23.160 . 31.930 . 33.335 . -0.733 -0.027 -2.265 17 . 51633 SDS H3S H3S H3S H3S . H . . N 0 . . . 1 N N . . . . 23.928 . 28.834 . 34.883 . 1.062 -1.272 -7.086 18 . 51633 SDS H1C1 H1C1 H1C1 1H1C . H . . N 0 . . . 0 N N . . . . 21.314 . 30.967 . 33.729 . 0.631 1.007 -3.571 19 . 51633 SDS H1C2 H1C2 H1C2 2H1C . H . . N 0 . . . 0 N N . . . . 21.717 . 31.097 . 32.026 . 0.804 -0.764 -3.582 20 . 51633 SDS H2C1 H2C1 H2C1 1H2C . H . . N 0 . . . 0 N N . . . . 27.178 . 37.614 . 27.129 . 0.462 0.006 11.078 21 . 51633 SDS H2C2 H2C2 H2C2 2H2C . H . . N 0 . . . 0 N N . . . . 28.159 . 36.144 . 27.663 . -0.913 0.772 10.247 22 . 51633 SDS H2C3 H2C3 H2C3 3H2C . H . . N 0 . . . 0 N N . . . . 28.996 . 37.598 . 27.452 . -0.740 -0.999 10.236 23 . 51633 SDS H3C1 H3C1 H3C1 1H3C . H . . N 0 . . . 0 N N . . . . 27.565 . 38.698 . 29.348 . 1.163 0.982 8.909 24 . 51633 SDS H3C2 H3C2 H3C2 2H3C . H . . N 0 . . . 0 N N . . . . 26.728 . 37.244 . 29.559 . 1.336 -0.789 8.898 25 . 51633 SDS H4C1 H4C1 H4C1 1H4C . H . . N 0 . . . 0 N N . . . . 29.159 . 36.042 . 29.916 . -0.847 -0.994 7.740 26 . 51633 SDS H4C2 H4C2 H4C2 2H4C . H . . N 0 . . . 0 N N . . . . 29.840 . 37.552 . 29.930 . -1.019 0.777 7.751 27 . 51633 SDS H5C1 H5C1 H5C1 1H5C . H . . N 0 . . . 0 N N . . . . 28.704 . 38.226 . 32.053 . 1.057 0.987 6.413 28 . 51633 SDS H5C2 H5C2 H5C2 2H5C . H . . N 0 . . . 0 N N . . . . 27.229 . 37.647 . 31.579 . 1.229 -0.784 6.402 29 . 51633 SDS H6C1 H6C1 H6C1 1H6C . H . . N 0 . . . 0 N N . . . . 29.056 . 35.213 . 31.590 . -0.953 -0.989 5.244 30 . 51633 SDS H6C2 H6C2 H6C2 2H6C . H . . N 0 . . . 0 N N . . . . 29.427 . 36.028 . 32.980 . -1.125 0.782 5.255 31 . 51633 SDS H7C1 H7C1 H7C1 1H7C . H . . N 0 . . . 0 N N . . . . 27.104 . 35.905 . 33.901 . 0.950 0.992 3.916 32 . 51633 SDS H7C2 H7C2 H7C2 2H7C . H . . N 0 . . . 0 N N . . . . 26.379 . 36.210 . 32.423 . 1.123 -0.779 3.905 33 . 51633 SDS H8C1 H8C1 H8C1 1H8C . H . . N 0 . . . 0 N N . . . . 27.950 . 33.644 . 32.152 . -1.059 -0.984 2.748 34 . 51633 SDS H8C2 H8C2 H8C2 2H8C . H . . N 0 . . . 0 N N . . . . 27.039 . 33.541 . 33.574 . -1.232 0.787 2.759 35 . 51633 SDS H9C1 H9C1 H9C1 1H9C . H . . N 0 . . . 0 N N . . . . 25.009 . 34.600 . 31.951 . 0.844 0.997 1.420 36 . 51633 SDS H9C2 H9C2 H9C2 2H9C . H . . N 0 . . . 0 N N . . . . 25.969 . 33.985 . 30.700 . 1.016 -0.774 1.409 37 . 51633 SDS H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 25.667 . 31.654 . 31.373 . -1.166 -0.979 0.252 38 . 51633 SDS H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 25.655 . 31.987 . 33.016 . -1.338 0.792 0.262 39 . 51633 SDS H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 23.365 . 33.537 . 31.845 . 0.738 1.002 -1.075 40 . 51633 SDS H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 23.300 . 32.005 . 31.140 . 0.910 -0.769 -1.086 41 . 51633 SDS H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 23.961 . 31.582 . 34.028 . -1.272 -0.974 -2.244 42 . 51633 SDS H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 22.718 . 32.721 . 33.984 . -1.445 0.797 -2.233 43 . 51633 SDS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB S O1S N N 1 . 51633 SDS 2 . SING S O2S N N 2 . 51633 SDS 3 . SING S O3S N N 3 . 51633 SDS 4 . DOUB S O4 N N 4 . 51633 SDS 5 . SING O2S C1 N N 5 . 51633 SDS 6 . SING O3S H3S N N 6 . 51633 SDS 7 . SING C1 C12 N N 7 . 51633 SDS 8 . SING C1 H1C1 N N 8 . 51633 SDS 9 . SING C1 H1C2 N N 9 . 51633 SDS 10 . SING C2 C3 N N 10 . 51633 SDS 11 . SING C2 H2C1 N N 11 . 51633 SDS 12 . SING C2 H2C2 N N 12 . 51633 SDS 13 . SING C2 H2C3 N N 13 . 51633 SDS 14 . SING C3 C4 N N 14 . 51633 SDS 15 . SING C3 H3C1 N N 15 . 51633 SDS 16 . SING C3 H3C2 N N 16 . 51633 SDS 17 . SING C4 C5 N N 17 . 51633 SDS 18 . SING C4 H4C1 N N 18 . 51633 SDS 19 . SING C4 H4C2 N N 19 . 51633 SDS 20 . SING C5 C6 N N 20 . 51633 SDS 21 . SING C5 H5C1 N N 21 . 51633 SDS 22 . SING C5 H5C2 N N 22 . 51633 SDS 23 . SING C6 C7 N N 23 . 51633 SDS 24 . SING C6 H6C1 N N 24 . 51633 SDS 25 . SING C6 H6C2 N N 25 . 51633 SDS 26 . SING C7 C8 N N 26 . 51633 SDS 27 . SING C7 H7C1 N N 27 . 51633 SDS 28 . SING C7 H7C2 N N 28 . 51633 SDS 29 . SING C8 C9 N N 29 . 51633 SDS 30 . SING C8 H8C1 N N 30 . 51633 SDS 31 . SING C8 H8C2 N N 31 . 51633 SDS 32 . SING C9 C10 N N 32 . 51633 SDS 33 . SING C9 H9C1 N N 33 . 51633 SDS 34 . SING C9 H9C2 N N 34 . 51633 SDS 35 . SING C10 C11 N N 35 . 51633 SDS 36 . SING C10 H101 N N 36 . 51633 SDS 37 . SING C10 H102 N N 37 . 51633 SDS 38 . SING C11 C12 N N 38 . 51633 SDS 39 . SING C11 H111 N N 39 . 51633 SDS 40 . SING C11 H112 N N 40 . 51633 SDS 41 . SING C12 H121 N N 41 . 51633 SDS 42 . SING C12 H122 N N 42 . 51633 SDS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51633 _Sample.ID 1 _Sample.Name '13C 15N alpha-synuclein 4G' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Alpha-synuclein linker mutant 4G' '[U-10% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51633 1 2 SDS '[U-99% 2H]' . . 2 $entity_SDS . . 40 . . mM . . . . 51633 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 51633 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'SDS micelle bound state' _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' 100 . mM 51633 1 pH 6.8 . pH 51633 1 pressure 1 . atm 51633 1 temperature 313 . K 51633 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51633 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51633 1 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 51633 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51633 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51633 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51633 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51633 1 4 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51633 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51633 1 6 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51633 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51633 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51633 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'referencing parameters' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51633 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51633 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51633 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 51633 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ShiftList_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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51633 1 2 '3D HNCO' . . . 51633 1 3 '3D HNCA' . . . 51633 1 4 '3D CBCACONH' . . . 51633 1 5 '3D HNCACB' . . . 51633 1 6 '3D HNCACO' . . . 51633 1 7 '3D HN(CO)CA' . . . 51633 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'spectrometer error' 'all 13C' . -2.5 . 51633 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 . . 51633 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 ASP C C 13 174.6518535 . . . . . . . . 2 ASP C . 51633 1 2 . 1 . 1 2 2 ASP CA C 13 52.55086299 0.007407587703 . . . . . . . 2 ASP CA . 51633 1 3 . 1 . 1 2 2 ASP CB C 13 38.27377725 0.02957454657 . . . . . . . 2 ASP CB . 51633 1 4 . 1 . 1 3 3 VAL H H 1 7.89266484 0.001628042653 . . . . . . . 3 VAL H . 51633 1 5 . 1 . 1 3 3 VAL C C 13 174.6058435 0.006384426684 . . . . . . . 3 VAL C . 51633 1 6 . 1 . 1 3 3 VAL CA C 13 61.96200744 0.03740542751 . . . . . . . 3 VAL CA . 51633 1 7 . 1 . 1 3 3 VAL CB C 13 29.5911454 0.0209846661 . . . . . . . 3 VAL CB . 51633 1 8 . 1 . 1 3 3 VAL N N 15 118.3598368 0.01721298078 . . . . . . . 3 VAL N . 51633 1 9 . 1 . 1 4 4 PHE H H 1 7.837116565 0.001119918635 . . . . . . . 4 PHE H . 51633 1 10 . 1 . 1 4 4 PHE C C 13 175.1291983 0.002865878753 . . . . . . . 4 PHE C . 51633 1 11 . 1 . 1 4 4 PHE CA C 13 57.32283436 0.05547705323 . . . . . . . 4 PHE CA . 51633 1 12 . 1 . 1 4 4 PHE CB C 13 36.16584412 . . . . . . . . 4 PHE CB . 51633 1 13 . 1 . 1 4 4 PHE N N 15 119.4171525 0.01419095435 . . . . . . . 4 PHE N . 51633 1 14 . 1 . 1 5 5 MET H H 1 8.01680961 0.001269804286 . . . . . . . 5 MET H . 51633 1 15 . 1 . 1 5 5 MET C C 13 176.872536 0.003740230425 . . . . . . . 5 MET C . 51633 1 16 . 1 . 1 5 5 MET CA C 13 54.71775647 0.02281337431 . . . . . . . 5 MET CA . 51633 1 17 . 1 . 1 5 5 MET N N 15 118.1294369 0.01118597182 . . . . . . . 5 MET N . 51633 1 18 . 1 . 1 6 6 LYS H H 1 8.122716833 0.002082869448 . . . . . . . 6 LYS H . 51633 1 19 . 1 . 1 6 6 LYS C C 13 177.2318159 0.002266370846 . . . . . . . 6 LYS C . 51633 1 20 . 1 . 1 6 6 LYS CA C 13 56.14828405 0.03840196611 . . . . . . . 6 LYS CA . 51633 1 21 . 1 . 1 6 6 LYS CB C 13 29.67997136 . . . . . . . . 6 LYS CB . 51633 1 22 . 1 . 1 6 6 LYS N N 15 120.0987343 0.01117110272 . . . . . . . 6 LYS N . 51633 1 23 . 1 . 1 7 7 GLY H H 1 8.28259806 0.001953626096 . . . . . . . 7 GLY H . 51633 1 24 . 1 . 1 7 7 GLY C C 13 173.1701921 0.005081879435 . . . . . . . 7 GLY C . 51633 1 25 . 1 . 1 7 7 GLY CA C 13 44.36567053 0.01372826065 . . . . . . . 7 GLY CA . 51633 1 26 . 1 . 1 7 7 GLY N N 15 107.7995151 0.01345408141 . . . . . . . 7 GLY N . 51633 1 27 . 1 . 1 8 8 LEU H H 1 8.280905197 0.00144323886 . . . . . . . 8 LEU H . 51633 1 28 . 1 . 1 8 8 LEU C C 13 176.8028752 0.003379042925 . . . . . . . 8 LEU C . 51633 1 29 . 1 . 1 8 8 LEU CA C 13 55.0304258 0.02215688442 . . . . . . . 8 LEU CA . 51633 1 30 . 1 . 1 8 8 LEU CB C 13 39.11614453 0.04384407297 . . . . . . . 8 LEU CB . 51633 1 31 . 1 . 1 8 8 LEU N N 15 121.1916224 0.04253645992 . . . . . . . 8 LEU N . 51633 1 32 . 1 . 1 9 9 SER H H 1 8.085998165 0.002264044592 . . . . . . . 9 SER H . 51633 1 33 . 1 . 1 9 9 SER C C 13 175.075911 . . . . . . . . 9 SER C . 51633 1 34 . 1 . 1 9 9 SER CA C 13 59.17051808 0.06430679177 . . . . . . . 9 SER CA . 51633 1 35 . 1 . 1 9 9 SER CB C 13 60.45585774 0.01605336754 . . . . . . . 9 SER CB . 51633 1 36 . 1 . 1 9 9 SER N N 15 113.4630985 0.01327766362 . . . . . . . 9 SER N . 51633 1 37 . 1 . 1 10 10 LYS H H 1 7.806744201 0.0007322733771 . . . . . . . 10 LYS H . 51633 1 38 . 1 . 1 10 10 LYS C C 13 176.890654 0.00215623886 . . . . . . . 10 LYS C . 51633 1 39 . 1 . 1 10 10 LYS CA C 13 55.60730962 0.003869379614 . . . . . . . 10 LYS CA . 51633 1 40 . 1 . 1 10 10 LYS CB C 13 29.54646202 0.001347453475 . . . . . . . 10 LYS CB . 51633 1 41 . 1 . 1 10 10 LYS N N 15 121.4740689 0.01022783288 . . . . . . . 10 LYS N . 51633 1 42 . 1 . 1 11 11 ALA H H 1 8.180500278 0.002843066081 . . . . . . . 11 ALA H . 51633 1 43 . 1 . 1 11 11 ALA C C 13 176.9733231 0.01080063055 . . . . . . . 11 ALA C . 51633 1 44 . 1 . 1 11 11 ALA CA C 13 52.16908481 0.0255224333 . . . . . . . 11 ALA CA . 51633 1 45 . 1 . 1 11 11 ALA CB C 13 15.86554867 0.008270952745 . . . . . . . 11 ALA CB . 51633 1 46 . 1 . 1 11 11 ALA N N 15 122.027397 0.0382757028 . . . . . . . 11 ALA N . 51633 1 47 . 1 . 1 12 12 LYS H H 1 8.251283126 0.0013288717 . . . . . . . 12 LYS H . 51633 1 48 . 1 . 1 12 12 LYS C C 13 176.153823 0.00463885147 . . . . . . . 12 LYS C . 51633 1 49 . 1 . 1 12 12 LYS CA C 13 57.58123747 0.02713334994 . . . . . . . 12 LYS CA . 51633 1 50 . 1 . 1 12 12 LYS CB C 13 29.68481823 0.02810771656 . . . . . . . 12 LYS CB . 51633 1 51 . 1 . 1 12 12 LYS N N 15 117.2520898 0.01382541791 . . . . . . . 12 LYS N . 51633 1 52 . 1 . 1 13 13 GLU H H 1 7.994441296 0.002817348865 . . . . . . . 13 GLU H . 51633 1 53 . 1 . 1 13 13 GLU C C 13 177.8261235 0.003815855327 . . . . . . . 13 GLU C . 51633 1 54 . 1 . 1 13 13 GLU CA C 13 56.40021117 0.08596851587 . . . . . . . 13 GLU CA . 51633 1 55 . 1 . 1 13 13 GLU CB C 13 26.44927151 0.03666536717 . . . . . . . 13 GLU CB . 51633 1 56 . 1 . 1 13 13 GLU N N 15 116.8229758 0.019409779 . . . . . . . 13 GLU N . 51633 1 57 . 1 . 1 14 14 GLY H H 1 8.303218038 0.0059699023 . . . . . . . 14 GLY H . 51633 1 58 . 1 . 1 14 14 GLY C C 13 173.8925974 0.01284311216 . . . . . . . 14 GLY C . 51633 1 59 . 1 . 1 14 14 GLY CA C 13 44.41514789 0.01951978779 . . . . . . . 14 GLY CA . 51633 1 60 . 1 . 1 14 14 GLY N N 15 107.7265116 0.01798343363 . . . . . . . 14 GLY N . 51633 1 61 . 1 . 1 15 15 VAL H H 1 8.279166848 0.00376528312 . . . . . . . 15 VAL H . 51633 1 62 . 1 . 1 15 15 VAL C C 13 175.6443222 0.003376619639 . . . . . . . 15 VAL C . 51633 1 63 . 1 . 1 15 15 VAL CA C 13 64.07434465 0.0295031495 . . . . . . . 15 VAL CA . 51633 1 64 . 1 . 1 15 15 VAL CB C 13 28.91010901 . . . . . . . . 15 VAL CB . 51633 1 65 . 1 . 1 15 15 VAL N N 15 121.6739856 0.01508138381 . . . . . . . 15 VAL N . 51633 1 66 . 1 . 1 16 16 VAL H H 1 8.068941865 0.002677804533 . . . . . . . 16 VAL H . 51633 1 67 . 1 . 1 16 16 VAL C C 13 176.5762892 0.007136608908 . . . . . . . 16 VAL C . 51633 1 68 . 1 . 1 16 16 VAL CA C 13 64.4407311 0.03553017386 . . . . . . . 16 VAL CA . 51633 1 69 . 1 . 1 16 16 VAL CB C 13 28.95182761 . . . . . . . . 16 VAL CB . 51633 1 70 . 1 . 1 16 16 VAL N N 15 119.643537 0.02372798946 . . . . . . . 16 VAL N . 51633 1 71 . 1 . 1 17 17 ALA H H 1 7.963549532 0.0021755038 . . . . . . . 17 ALA H . 51633 1 72 . 1 . 1 17 17 ALA C C 13 179.0082011 0.003800138348 . . . . . . . 17 ALA C . 51633 1 73 . 1 . 1 17 17 ALA CA C 13 52.37851094 0.01241335917 . . . . . . . 17 ALA CA . 51633 1 74 . 1 . 1 17 17 ALA CB C 13 15.65099778 0.00768586444 . . . . . . . 17 ALA CB . 51633 1 75 . 1 . 1 17 17 ALA N N 15 121.4886032 0.02790094351 . . . . . . . 17 ALA N . 51633 1 76 . 1 . 1 18 18 ALA H H 1 8.189377288 0.003604272042 . . . . . . . 18 ALA H . 51633 1 77 . 1 . 1 18 18 ALA C C 13 178.5738904 0.007067405421 . . . . . . . 18 ALA C . 51633 1 78 . 1 . 1 18 18 ALA CA C 13 52.24438498 0.02929554055 . . . . . . . 18 ALA CA . 51633 1 79 . 1 . 1 18 18 ALA CB C 13 15.92673326 0.0234664104 . . . . . . . 18 ALA CB . 51633 1 80 . 1 . 1 18 18 ALA N N 15 120.837391 0.01031536736 . . . . . . . 18 ALA N . 51633 1 81 . 1 . 1 19 19 ALA H H 1 8.664076104 0.002215026115 . . . . . . . 19 ALA H . 51633 1 82 . 1 . 1 19 19 ALA C C 13 177.6793427 0.002468795917 . . . . . . . 19 ALA C . 51633 1 83 . 1 . 1 19 19 ALA CA C 13 52.80607189 0.010331145 . . . . . . . 19 ALA CA . 51633 1 84 . 1 . 1 19 19 ALA CB C 13 15.88347681 0.01506290892 . . . . . . . 19 ALA CB . 51633 1 85 . 1 . 1 19 19 ALA N N 15 122.8103588 0.01714776529 . . . . . . . 19 ALA N . 51633 1 86 . 1 . 1 20 20 GLU H H 1 8.334903062 0.001414983355 . . . . . . . 20 GLU H . 51633 1 87 . 1 . 1 20 20 GLU C C 13 177.2708581 0.003051080032 . . . . . . . 20 GLU C . 51633 1 88 . 1 . 1 20 20 GLU CA C 13 56.54442214 0.05617941983 . . . . . . . 20 GLU CA . 51633 1 89 . 1 . 1 20 20 GLU CB C 13 26.09735098 0.01518425159 . . . . . . . 20 GLU CB . 51633 1 90 . 1 . 1 20 20 GLU N N 15 117.4475135 0.01416546668 . . . . . . . 20 GLU N . 51633 1 91 . 1 . 1 21 21 LYS H H 1 8.018655122 0.001069751273 . . . . . . . 21 LYS H . 51633 1 92 . 1 . 1 21 21 LYS C C 13 177.2665106 . . . . . . . . 21 LYS C . 51633 1 93 . 1 . 1 21 21 LYS CA C 13 56.18728687 0.04292997494 . . . . . . . 21 LYS CA . 51633 1 94 . 1 . 1 21 21 LYS CB C 13 30.02847967 0.02107157496 . . . . . . . 21 LYS CB . 51633 1 95 . 1 . 1 21 21 LYS N N 15 118.9821613 0.00516082405 . . . . . . . 21 LYS N . 51633 1 96 . 1 . 1 22 22 THR H H 1 8.087163173 0.001605632501 . . . . . . . 22 THR H . 51633 1 97 . 1 . 1 22 22 THR C C 13 174.3139023 . . . . . . . . 22 THR C . 51633 1 98 . 1 . 1 22 22 THR CA C 13 63.57012551 0.0138342616 . . . . . . . 22 THR CA . 51633 1 99 . 1 . 1 22 22 THR CB C 13 66.19162044 0.07643403838 . . . . . . . 22 THR CB . 51633 1 100 . 1 . 1 22 22 THR N N 15 115.2661118 0.005167883246 . . . . . . . 22 THR N . 51633 1 101 . 1 . 1 23 23 LYS H H 1 8.255149682 0.002125519033 . . . . . . . 23 LYS H . 51633 1 102 . 1 . 1 23 23 LYS C C 13 176.4576119 0.009459024945 . . . . . . . 23 LYS C . 51633 1 103 . 1 . 1 23 23 LYS CA C 13 57.30034014 0.03920279986 . . . . . . . 23 LYS CA . 51633 1 104 . 1 . 1 23 23 LYS CB C 13 29.66559216 . . . . . . . . 23 LYS CB . 51633 1 105 . 1 . 1 23 23 LYS N N 15 121.2304784 0.00657671261 . . . . . . . 23 LYS N . 51633 1 106 . 1 . 1 24 24 GLN H H 1 7.978591764 0.003753065788 . . . . . . . 24 GLN H . 51633 1 107 . 1 . 1 24 24 GLN C C 13 176.5390077 0.007879198564 . . . . . . . 24 GLN C . 51633 1 108 . 1 . 1 24 24 GLN CA C 13 55.60221138 0.01558180368 . . . . . . . 24 GLN CA . 51633 1 109 . 1 . 1 24 24 GLN CB C 13 25.84290868 0.00301096055 . . . . . . . 24 GLN CB . 51633 1 110 . 1 . 1 24 24 GLN N N 15 117.3683893 0.04239010878 . . . . . . . 24 GLN N . 51633 1 111 . 1 . 1 25 25 GLY H H 1 8.256714085 0.002821855803 . . . . . . . 25 GLY H . 51633 1 112 . 1 . 1 25 25 GLY C C 13 174.3244953 0.005225315517 . . . . . . . 25 GLY C . 51633 1 113 . 1 . 1 25 25 GLY CA C 13 44.18511384 0.0155432051 . . . . . . . 25 GLY CA . 51633 1 114 . 1 . 1 25 25 GLY N N 15 108.0862892 0.008457786369 . . . . . . . 25 GLY N . 51633 1 115 . 1 . 1 26 26 VAL H H 1 8.297599979 0.002299970037 . . . . . . . 26 VAL H . 51633 1 116 . 1 . 1 26 26 VAL C C 13 175.4716447 0.004483432619 . . . . . . . 26 VAL C . 51633 1 117 . 1 . 1 26 26 VAL CA C 13 63.20316487 0.02856306614 . . . . . . . 26 VAL CA . 51633 1 118 . 1 . 1 26 26 VAL CB C 13 29.09011682 0.02262653253 . . . . . . . 26 VAL CB . 51633 1 119 . 1 . 1 26 26 VAL N N 15 120.9650609 0.01903062468 . . . . . . . 26 VAL N . 51633 1 120 . 1 . 1 27 27 ALA H H 1 8.093307532 0.001822629825 . . . . . . . 27 ALA H . 51633 1 121 . 1 . 1 27 27 ALA C C 13 178.6656695 0.008149695615 . . . . . . . 27 ALA C . 51633 1 122 . 1 . 1 27 27 ALA CA C 13 52.38773693 0.008791564168 . . . . . . . 27 ALA CA . 51633 1 123 . 1 . 1 27 27 ALA CB C 13 15.70841582 0.01545207533 . . . . . . . 27 ALA CB . 51633 1 124 . 1 . 1 27 27 ALA N N 15 122.2486922 0.01250865693 . . . . . . . 27 ALA N . 51633 1 125 . 1 . 1 28 28 GLU H H 1 8.082856815 0.00276760436 . . . . . . . 28 GLU H . 51633 1 126 . 1 . 1 28 28 GLU C C 13 176.5424382 0.002583846411 . . . . . . . 28 GLU C . 51633 1 127 . 1 . 1 28 28 GLU CA C 13 55.56793906 0.01571975503 . . . . . . . 28 GLU CA . 51633 1 128 . 1 . 1 28 28 GLU CB C 13 26.51731023 0.01178052606 . . . . . . . 28 GLU CB . 51633 1 129 . 1 . 1 28 28 GLU N N 15 117.4812451 0.01072371246 . . . . . . . 28 GLU N . 51633 1 130 . 1 . 1 29 29 ALA H H 1 8.030044337 0.002507421364 . . . . . . . 29 ALA H . 51633 1 131 . 1 . 1 29 29 ALA C C 13 177.4009827 0.002109949197 . . . . . . . 29 ALA C . 51633 1 132 . 1 . 1 29 29 ALA CA C 13 51.59615636 0.007766188168 . . . . . . . 29 ALA CA . 51633 1 133 . 1 . 1 29 29 ALA CB C 13 16.22083142 0.003997277142 . . . . . . . 29 ALA CB . 51633 1 134 . 1 . 1 29 29 ALA N N 15 122.6064808 0.01007250804 . . . . . . . 29 ALA N . 51633 1 135 . 1 . 1 30 30 ALA H H 1 8.380854804 0.001335798773 . . . . . . . 30 ALA H . 51633 1 136 . 1 . 1 30 30 ALA C C 13 177.4794928 0.006703308863 . . . . . . . 30 ALA C . 51633 1 137 . 1 . 1 30 30 ALA CA C 13 51.6826701 0.02858812927 . . . . . . . 30 ALA CA . 51633 1 138 . 1 . 1 30 30 ALA CB C 13 16.02606551 0.02833740246 . . . . . . . 30 ALA CB . 51633 1 139 . 1 . 1 30 30 ALA N N 15 120.7525222 0.009247084848 . . . . . . . 30 ALA N . 51633 1 140 . 1 . 1 31 31 GLY H H 1 8.150505957 0.001894936052 . . . . . . . 31 GLY H . 51633 1 141 . 1 . 1 31 31 GLY C C 13 173.7392872 0.004043496329 . . . . . . . 31 GLY C . 51633 1 142 . 1 . 1 31 31 GLY CA C 13 43.76530565 0.0160432317 . . . . . . . 31 GLY CA . 51633 1 143 . 1 . 1 31 31 GLY N N 15 105.9902873 0.0133717735 . . . . . . . 31 GLY N . 51633 1 144 . 1 . 1 32 32 LYS H H 1 7.884591029 0.002744094875 . . . . . . . 32 LYS H . 51633 1 145 . 1 . 1 32 32 LYS C C 13 176.0213812 0.0003449823745 . . . . . . . 32 LYS C . 51633 1 146 . 1 . 1 32 32 LYS CA C 13 54.64253576 0.009787112002 . . . . . . . 32 LYS CA . 51633 1 147 . 1 . 1 32 32 LYS CB C 13 30.36542078 0.008477916214 . . . . . . . 32 LYS CB . 51633 1 148 . 1 . 1 32 32 LYS N N 15 120.0687595 0.01475281637 . . . . . . . 32 LYS N . 51633 1 149 . 1 . 1 33 33 THR H H 1 7.968183391 0.0009917414823 . . . . . . . 33 THR H . 51633 1 150 . 1 . 1 33 33 THR C C 13 173.746506 0.01026171273 . . . . . . . 33 THR C . 51633 1 151 . 1 . 1 33 33 THR CA C 13 60.92751059 0.04021908532 . . . . . . . 33 THR CA . 51633 1 152 . 1 . 1 33 33 THR CB C 13 67.06957927 0.02069552235 . . . . . . . 33 THR CB . 51633 1 153 . 1 . 1 33 33 THR N N 15 113.5303234 0.008412319251 . . . . . . . 33 THR N . 51633 1 154 . 1 . 1 34 34 LYS H H 1 8.160806437 0.001403802393 . . . . . . . 34 LYS H . 51633 1 155 . 1 . 1 34 34 LYS C C 13 175.2575959 0.003034037162 . . . . . . . 34 LYS C . 51633 1 156 . 1 . 1 34 34 LYS CA C 13 55.22991937 0.04472375955 . . . . . . . 34 LYS CA . 51633 1 157 . 1 . 1 34 34 LYS N N 15 121.6664566 0.01699531384 . . . . . . . 34 LYS N . 51633 1 158 . 1 . 1 35 35 GLU H H 1 8.096964591 0.003818323074 . . . . . . . 35 GLU H . 51633 1 159 . 1 . 1 35 35 GLU C C 13 175.7921785 0.003335729191 . . . . . . . 35 GLU C . 51633 1 160 . 1 . 1 35 35 GLU CA C 13 54.72507012 0.03445297997 . . . . . . . 35 GLU CA . 51633 1 161 . 1 . 1 35 35 GLU CB C 13 27.09850909 0.01556610091 . . . . . . . 35 GLU CB . 51633 1 162 . 1 . 1 35 35 GLU N N 15 118.6640125 0.00626828212 . . . . . . . 35 GLU N . 51633 1 163 . 1 . 1 36 36 GLY H H 1 8.136866048 0.001587429224 . . . . . . . 36 GLY H . 51633 1 164 . 1 . 1 36 36 GLY C C 13 173.3971198 0.0006738557715 . . . . . . . 36 GLY C . 51633 1 165 . 1 . 1 36 36 GLY CA C 13 43.26716953 0.004765483697 . . . . . . . 36 GLY CA . 51633 1 166 . 1 . 1 36 36 GLY N N 15 108.7964833 0.009839746047 . . . . . . . 36 GLY N . 51633 1 167 . 1 . 1 37 37 VAL H H 1 7.917174321 0.001540705842 . . . . . . . 37 VAL H . 51633 1 168 . 1 . 1 37 37 VAL C C 13 174.8060109 0.0007684745277 . . . . . . . 37 VAL C . 51633 1 169 . 1 . 1 37 37 VAL CA C 13 61.18237466 0.03514197648 . . . . . . . 37 VAL CA . 51633 1 170 . 1 . 1 37 37 VAL CB C 13 29.96383636 0.01001040306 . . . . . . . 37 VAL CB . 51633 1 171 . 1 . 1 37 37 VAL N N 15 118.7763145 0.01086889125 . . . . . . . 37 VAL N . 51633 1 172 . 1 . 1 38 38 LEU H H 1 8.050029909 0.00131996485 . . . . . . . 38 LEU H . 51633 1 173 . 1 . 1 38 38 LEU C C 13 176.1483611 0.001592838252 . . . . . . . 38 LEU C . 51633 1 174 . 1 . 1 38 38 LEU CA C 13 52.79188377 0.01438178091 . . . . . . . 38 LEU CA . 51633 1 175 . 1 . 1 38 38 LEU CB C 13 39.19741218 0.00775501048 . . . . . . . 38 LEU CB . 51633 1 176 . 1 . 1 38 38 LEU N N 15 120.158376 0.01817927002 . . . . . . . 38 LEU N . 51633 1 177 . 1 . 1 39 39 GLY H H 1 8.076081339 0.00162735579 . . . . . . . 39 GLY H . 51633 1 178 . 1 . 1 39 39 GLY C C 13 173.7565582 0.002231686745 . . . . . . . 39 GLY C . 51633 1 179 . 1 . 1 39 39 GLY CA C 13 43.22923021 0.004279204006 . . . . . . . 39 GLY CA . 51633 1 180 . 1 . 1 39 39 GLY N N 15 107.8424331 0.007759645606 . . . . . . . 39 GLY N . 51633 1 181 . 1 . 1 40 40 GLY H H 1 8.197397827 0.00138461596 . . . . . . . 40 GLY H . 51633 1 182 . 1 . 1 40 40 GLY C C 13 173.7428676 0.0008770983699 . . . . . . . 40 GLY C . 51633 1 183 . 1 . 1 40 40 GLY CA C 13 43.14367332 0.02045165769 . . . . . . . 40 GLY CA . 51633 1 184 . 1 . 1 40 40 GLY N N 15 108.4834986 0.002571574969 . . . . . . . 40 GLY N . 51633 1 185 . 1 . 1 41 41 GLY H H 1 8.315110946 0.002171338121 . . . . . . . 41 GLY H . 51633 1 186 . 1 . 1 41 41 GLY C C 13 173.729349 0.01466144144 . . . . . . . 41 GLY C . 51633 1 187 . 1 . 1 41 41 GLY CA C 13 43.16110959 0.04843469332 . . . . . . . 41 GLY CA . 51633 1 188 . 1 . 1 41 41 GLY N N 15 108.6165791 0.005555654429 . . . . . . . 41 GLY N . 51633 1 189 . 1 . 1 42 42 GLY H H 1 8.315987773 0.005029871399 . . . . . . . 42 GLY H . 51633 1 190 . 1 . 1 42 42 GLY C C 13 173.0343899 0.006095858778 . . . . . . . 42 GLY C . 51633 1 191 . 1 . 1 42 42 GLY CA C 13 43.21024823 0.03348088751 . . . . . . . 42 GLY CA . 51633 1 192 . 1 . 1 42 42 GLY N N 15 108.1401902 0.006465330773 . . . . . . . 42 GLY N . 51633 1 193 . 1 . 1 43 43 LYS H H 1 7.971451648 0.002192082642 . . . . . . . 43 LYS H . 51633 1 194 . 1 . 1 43 43 LYS C C 13 175.1057034 0.003950681237 . . . . . . . 43 LYS C . 51633 1 195 . 1 . 1 43 43 LYS CA C 13 53.85645152 0.03381243611 . . . . . . . 43 LYS CA . 51633 1 196 . 1 . 1 43 43 LYS CB C 13 30.53388131 0.03970062948 . . . . . . . 43 LYS CB . 51633 1 197 . 1 . 1 43 43 LYS N N 15 120.019462 0.02496890466 . . . . . . . 43 LYS N . 51633 1 198 . 1 . 1 44 44 THR H H 1 8.034028659 0.00167130989 . . . . . . . 44 THR H . 51633 1 199 . 1 . 1 44 44 THR C C 13 173.4030233 0.01289611884 . . . . . . . 44 THR C . 51633 1 200 . 1 . 1 44 44 THR CA C 13 58.98033958 0.05502180489 . . . . . . . 44 THR CA . 51633 1 201 . 1 . 1 44 44 THR CB C 13 68.52076723 0.02811643477 . . . . . . . 44 THR CB . 51633 1 202 . 1 . 1 44 44 THR N N 15 111.7825972 0.00494454042 . . . . . . . 44 THR N . 51633 1 203 . 1 . 1 45 45 LYS H H 1 8.427078744 0.002706884855 . . . . . . . 45 LYS H . 51633 1 204 . 1 . 1 45 45 LYS C C 13 175.6689081 0.001325651209 . . . . . . . 45 LYS C . 51633 1 205 . 1 . 1 45 45 LYS CA C 13 57.16750295 0.03256347601 . . . . . . . 45 LYS CA . 51633 1 206 . 1 . 1 45 45 LYS CB C 13 29.59768105 0.01021275819 . . . . . . . 45 LYS CB . 51633 1 207 . 1 . 1 45 45 LYS N N 15 121.7081137 0.01280250694 . . . . . . . 45 LYS N . 51633 1 208 . 1 . 1 46 46 GLU H H 1 8.435811893 0.001590773641 . . . . . . . 46 GLU H . 51633 1 209 . 1 . 1 46 46 GLU C C 13 177.0330585 0.00153241783 . . . . . . . 46 GLU C . 51633 1 210 . 1 . 1 46 46 GLU CA C 13 56.5439383 0.03868936996 . . . . . . . 46 GLU CA . 51633 1 211 . 1 . 1 46 46 GLU CB C 13 26.5525687 0.01666733235 . . . . . . . 46 GLU CB . 51633 1 212 . 1 . 1 46 46 GLU N N 15 117.4561385 0.01231391087 . . . . . . . 46 GLU N . 51633 1 213 . 1 . 1 47 47 GLY H H 1 8.217612798 0.003721615484 . . . . . . . 47 GLY H . 51633 1 214 . 1 . 1 47 47 GLY C C 13 175.1644704 0.0022831481 . . . . . . . 47 GLY C . 51633 1 215 . 1 . 1 47 47 GLY CA C 13 44.2134998 0.05182469519 . . . . . . . 47 GLY CA . 51633 1 216 . 1 . 1 47 47 GLY N N 15 108.5374312 0.02082551106 . . . . . . . 47 GLY N . 51633 1 217 . 1 . 1 48 48 VAL H H 1 8.190640575 0.002665798653 . . . . . . . 48 VAL H . 51633 1 218 . 1 . 1 48 48 VAL C C 13 175.8853036 0.01162873265 . . . . . . . 48 VAL C . 51633 1 219 . 1 . 1 48 48 VAL CA C 13 63.8874917 0.05118560577 . . . . . . . 48 VAL CA . 51633 1 220 . 1 . 1 48 48 VAL CB C 13 29.09288879 0.001798718628 . . . . . . . 48 VAL CB . 51633 1 221 . 1 . 1 48 48 VAL N N 15 122.3776453 0.01839485508 . . . . . . . 48 VAL N . 51633 1 222 . 1 . 1 49 49 VAL H H 1 8.291760157 0.001945309131 . . . . . . . 49 VAL H . 51633 1 223 . 1 . 1 49 49 VAL C C 13 176.0715877 0.0003830305593 . . . . . . . 49 VAL C . 51633 1 224 . 1 . 1 49 49 VAL CA C 13 64.56198478 0.03526253608 . . . . . . . 49 VAL CA . 51633 1 225 . 1 . 1 49 49 VAL CB C 13 28.80913727 0 . . . . . . . 49 VAL CB . 51633 1 226 . 1 . 1 49 49 VAL N N 15 118.9824872 0.01274016271 . . . . . . . 49 VAL N . 51633 1 227 . 1 . 1 50 50 HIS H H 1 8.228744115 0.0006351805208 . . . . . . . 50 HIS H . 51633 1 228 . 1 . 1 50 50 HIS C C 13 176.0604599 0.003842915593 . . . . . . . 50 HIS C . 51633 1 229 . 1 . 1 50 50 HIS CA C 13 55.94789968 0.03000748315 . . . . . . . 50 HIS CA . 51633 1 230 . 1 . 1 50 50 HIS CB C 13 25.46211057 0.03457645563 . . . . . . . 50 HIS CB . 51633 1 231 . 1 . 1 50 50 HIS N N 15 116.5595337 0.02251233912 . . . . . . . 50 HIS N . 51633 1 232 . 1 . 1 51 51 GLY H H 1 8.464709331 0.008308419673 . . . . . . . 51 GLY H . 51633 1 233 . 1 . 1 51 51 GLY C C 13 173.758146 0.007857484222 . . . . . . . 51 GLY C . 51633 1 234 . 1 . 1 51 51 GLY CA C 13 44.82358317 0.04983393911 . . . . . . . 51 GLY CA . 51633 1 235 . 1 . 1 51 51 GLY N N 15 109.8407845 0.03044622947 . . . . . . . 51 GLY N . 51633 1 236 . 1 . 1 52 52 VAL H H 1 8.530033891 0.001940960344 . . . . . . . 52 VAL H . 51633 1 237 . 1 . 1 52 52 VAL C C 13 175.6448429 0.003118026182 . . . . . . . 52 VAL C . 51633 1 238 . 1 . 1 52 52 VAL CA C 13 64.08911245 0.03388729554 . . . . . . . 52 VAL CA . 51633 1 239 . 1 . 1 52 52 VAL CB C 13 28.76182397 0.01266136846 . . . . . . . 52 VAL CB . 51633 1 240 . 1 . 1 52 52 VAL N N 15 121.4899519 0.01089068519 . . . . . . . 52 VAL N . 51633 1 241 . 1 . 1 53 53 ALA H H 1 8.300709828 0.001879270938 . . . . . . . 53 ALA H . 51633 1 242 . 1 . 1 53 53 ALA C C 13 178.6196395 0.009459981022 . . . . . . . 53 ALA C . 51633 1 243 . 1 . 1 53 53 ALA CA C 13 52.99069592 0.0171601301 . . . . . . . 53 ALA CA . 51633 1 244 . 1 . 1 53 53 ALA CB C 13 15.64373722 0.0007598400116 . . . . . . . 53 ALA CB . 51633 1 245 . 1 . 1 53 53 ALA N N 15 121.4949038 0.009497979347 . . . . . . . 53 ALA N . 51633 1 246 . 1 . 1 54 54 THR H H 1 7.990697985 0.00259390946 . . . . . . . 54 THR H . 51633 1 247 . 1 . 1 54 54 THR C C 13 175.0252419 0.002351493232 . . . . . . . 54 THR C . 51633 1 248 . 1 . 1 54 54 THR CA C 13 63.97655348 0.06224356157 . . . . . . . 54 THR CA . 51633 1 249 . 1 . 1 54 54 THR CB C 13 66.27179464 0.003207130443 . . . . . . . 54 THR CB . 51633 1 250 . 1 . 1 54 54 THR N N 15 114.1980414 0.01053926323 . . . . . . . 54 THR N . 51633 1 251 . 1 . 1 55 55 VAL H H 1 7.972547034 0.002530447599 . . . . . . . 55 VAL H . 51633 1 252 . 1 . 1 55 55 VAL C C 13 177.1777325 0.01063516629 . . . . . . . 55 VAL C . 51633 1 253 . 1 . 1 55 55 VAL CA C 13 63.87111428 0.03469752117 . . . . . . . 55 VAL CA . 51633 1 254 . 1 . 1 55 55 VAL CB C 13 29.04041737 0.04637551539 . . . . . . . 55 VAL CB . 51633 1 255 . 1 . 1 55 55 VAL N N 15 121.7482233 0.01634781075 . . . . . . . 55 VAL N . 51633 1 256 . 1 . 1 56 56 ALA H H 1 8.85136705 0.002877716284 . . . . . . . 56 ALA H . 51633 1 257 . 1 . 1 56 56 ALA C C 13 177.1934355 . . . . . . . . 56 ALA C . 51633 1 258 . 1 . 1 56 56 ALA CA C 13 53.24522823 0.0535095541 . . . . . . . 56 ALA CA . 51633 1 259 . 1 . 1 56 56 ALA CB C 13 15.78507837 0.03277196403 . . . . . . . 56 ALA CB . 51633 1 260 . 1 . 1 56 56 ALA N N 15 124.9156178 0.01133493507 . . . . . . . 56 ALA N . 51633 1 261 . 1 . 1 57 57 GLU H H 1 8.154198121 0.002562011373 . . . . . . . 57 GLU H . 51633 1 262 . 1 . 1 57 57 GLU C C 13 177.2433231 0.01067179202 . . . . . . . 57 GLU C . 51633 1 263 . 1 . 1 57 57 GLU CA C 13 56.72255184 0.04445750705 . . . . . . . 57 GLU CA . 51633 1 264 . 1 . 1 57 57 GLU CB C 13 25.98252803 0.01847986871 . . . . . . . 57 GLU CB . 51633 1 265 . 1 . 1 57 57 GLU N N 15 117.3683012 0.01268615401 . . . . . . . 57 GLU N . 51633 1 266 . 1 . 1 58 58 LYS H H 1 8.056534092 0.004670710554 . . . . . . . 58 LYS H . 51633 1 267 . 1 . 1 58 58 LYS C C 13 177.4094528 0.01089516223 . . . . . . . 58 LYS C . 51633 1 268 . 1 . 1 58 58 LYS CA C 13 56.29641999 0.02740288736 . . . . . . . 58 LYS CA . 51633 1 269 . 1 . 1 58 58 LYS CB C 13 29.85535696 . . . . . . . . 58 LYS CB . 51633 1 270 . 1 . 1 58 58 LYS N N 15 118.7382103 0.03285763449 . . . . . . . 58 LYS N . 51633 1 271 . 1 . 1 59 59 THR H H 1 8.236495256 0.003103349299 . . . . . . . 59 THR H . 51633 1 272 . 1 . 1 59 59 THR C C 13 174.5637398 0.004324305554 . . . . . . . 59 THR C . 51633 1 273 . 1 . 1 59 59 THR CA C 13 64.36674868 0.07037882688 . . . . . . . 59 THR CA . 51633 1 274 . 1 . 1 59 59 THR CB C 13 65.85627002 0.09203235051 . . . . . . . 59 THR CB . 51633 1 275 . 1 . 1 59 59 THR N N 15 115.4653793 0.01789688985 . . . . . . . 59 THR N . 51633 1 276 . 1 . 1 60 60 LYS H H 1 8.202656286 0.002370041687 . . . . . . . 60 LYS H . 51633 1 277 . 1 . 1 60 60 LYS C C 13 176.8904626 0.005246275707 . . . . . . . 60 LYS C . 51633 1 278 . 1 . 1 60 60 LYS CA C 13 57.4553437 0.01139598967 . . . . . . . 60 LYS CA . 51633 1 279 . 1 . 1 60 60 LYS CB C 13 29.69271565 0.02416226171 . . . . . . . 60 LYS CB . 51633 1 280 . 1 . 1 60 60 LYS N N 15 121.2397761 0.01049446028 . . . . . . . 60 LYS N . 51633 1 281 . 1 . 1 61 61 GLU H H 1 7.962423427 0.004129653166 . . . . . . . 61 GLU H . 51633 1 282 . 1 . 1 61 61 GLU C C 13 176.442681 . . . . . . . . 61 GLU C . 51633 1 283 . 1 . 1 61 61 GLU CA C 13 56.16942205 0.03172022152 . . . . . . . 61 GLU CA . 51633 1 284 . 1 . 1 61 61 GLU CB C 13 26.5821279 0.02204338526 . . . . . . . 61 GLU CB . 51633 1 285 . 1 . 1 61 61 GLU N N 15 117.4946752 0.02992468651 . . . . . . . 61 GLU N . 51633 1 286 . 1 . 1 62 62 GLN H H 1 7.95792299 0.002203128655 . . . . . . . 62 GLN H . 51633 1 287 . 1 . 1 62 62 GLN C C 13 176.3525128 0.02088875462 . . . . . . . 62 GLN C . 51633 1 288 . 1 . 1 62 62 GLN CA C 13 55.09092551 0.00540207215 . . . . . . . 62 GLN CA . 51633 1 289 . 1 . 1 62 62 GLN CB C 13 26.55299075 . . . . . . . . 62 GLN CB . 51633 1 290 . 1 . 1 62 62 GLN N N 15 117.3366099 0.04322057048 . . . . . . . 62 GLN N . 51633 1 291 . 1 . 1 63 63 VAL H H 1 8.215237248 0.002373017277 . . . . . . . 63 VAL H . 51633 1 292 . 1 . 1 63 63 VAL C C 13 175.4170415 0.003714126958 . . . . . . . 63 VAL C . 51633 1 293 . 1 . 1 63 63 VAL CA C 13 62.55433959 0.04453344047 . . . . . . . 63 VAL CA . 51633 1 294 . 1 . 1 63 63 VAL CB C 13 29.28890646 0.02162997009 . . . . . . . 63 VAL CB . 51633 1 295 . 1 . 1 63 63 VAL N N 15 117.7896744 0.01565982467 . . . . . . . 63 VAL N . 51633 1 296 . 1 . 1 64 64 THR H H 1 7.964226747 0.001153533081 . . . . . . . 64 THR H . 51633 1 297 . 1 . 1 64 64 THR C C 13 174.1706205 0.004085135596 . . . . . . . 64 THR C . 51633 1 298 . 1 . 1 64 64 THR CA C 13 61.89940126 0.01261845572 . . . . . . . 64 THR CA . 51633 1 299 . 1 . 1 64 64 THR CB C 13 66.73891162 0.03190932155 . . . . . . . 64 THR CB . 51633 1 300 . 1 . 1 64 64 THR N N 15 113.046791 0.01932729753 . . . . . . . 64 THR N . 51633 1 301 . 1 . 1 65 65 ASN H H 1 8.051770175 0.001890302122 . . . . . . . 65 ASN H . 51633 1 302 . 1 . 1 65 65 ASN C C 13 174.7987688 0.0008232214806 . . . . . . . 65 ASN C . 51633 1 303 . 1 . 1 65 65 ASN CA C 13 52.14947217 0.01568032668 . . . . . . . 65 ASN CA . 51633 1 304 . 1 . 1 65 65 ASN CB C 13 36.31713413 0.08443315574 . . . . . . . 65 ASN CB . 51633 1 305 . 1 . 1 65 65 ASN N N 15 119.9838434 0.03177833689 . . . . . . . 65 ASN N . 51633 1 306 . 1 . 1 66 66 VAL H H 1 8.023322593 0.002269632705 . . . . . . . 66 VAL H . 51633 1 307 . 1 . 1 66 66 VAL C C 13 175.4077665 0.000274287079 . . . . . . . 66 VAL C . 51633 1 308 . 1 . 1 66 66 VAL CA C 13 61.46052804 0.04112937114 . . . . . . . 66 VAL CA . 51633 1 309 . 1 . 1 66 66 VAL CB C 13 29.55633533 0.04317693315 . . . . . . . 66 VAL CB . 51633 1 310 . 1 . 1 66 66 VAL N N 15 118.138547 0.009241274585 . . . . . . . 66 VAL N . 51633 1 311 . 1 . 1 67 67 GLY H H 1 8.360846438 0.002586725618 . . . . . . . 67 GLY H . 51633 1 312 . 1 . 1 67 67 GLY C C 13 173.570381 0.004196440081 . . . . . . . 67 GLY C . 51633 1 313 . 1 . 1 67 67 GLY CA C 13 44.43775244 0.01834073725 . . . . . . . 67 GLY CA . 51633 1 314 . 1 . 1 67 67 GLY N N 15 108.8804825 0.01776371899 . . . . . . . 67 GLY N . 51633 1 315 . 1 . 1 68 68 GLY H H 1 8.23650705 0.00684424965 . . . . . . . 68 GLY H . 51633 1 316 . 1 . 1 68 68 GLY C C 13 174.1439748 0.005150306469 . . . . . . . 68 GLY C . 51633 1 317 . 1 . 1 68 68 GLY CA C 13 44.15531691 0.05191585122 . . . . . . . 68 GLY CA . 51633 1 318 . 1 . 1 68 68 GLY N N 15 107.979861 0.01144505854 . . . . . . . 68 GLY N . 51633 1 319 . 1 . 1 69 69 ALA H H 1 8.046752764 0.002132022137 . . . . . . . 69 ALA H . 51633 1 320 . 1 . 1 69 69 ALA C C 13 178.2614789 0.002474733951 . . . . . . . 69 ALA C . 51633 1 321 . 1 . 1 69 69 ALA CA C 13 52.05551557 0.01235618801 . . . . . . . 69 ALA CA . 51633 1 322 . 1 . 1 69 69 ALA CB C 13 16.19042677 0.01040390547 . . . . . . . 69 ALA CB . 51633 1 323 . 1 . 1 69 69 ALA N N 15 124.4638178 0.01592260214 . . . . . . . 69 ALA N . 51633 1 324 . 1 . 1 70 70 VAL H H 1 8.099341967 0.003324895775 . . . . . . . 70 VAL H . 51633 1 325 . 1 . 1 70 70 VAL C C 13 175.8225726 0.003971572998 . . . . . . . 70 VAL C . 51633 1 326 . 1 . 1 70 70 VAL CA C 13 63.68919502 0.03964363325 . . . . . . . 70 VAL CA . 51633 1 327 . 1 . 1 70 70 VAL CB C 13 28.89362176 . . . . . . . . 70 VAL CB . 51633 1 328 . 1 . 1 70 70 VAL N N 15 118.0173756 0.02395614461 . . . . . . . 70 VAL N . 51633 1 329 . 1 . 1 71 71 VAL H H 1 8.051621407 0.001934884102 . . . . . . . 71 VAL H . 51633 1 330 . 1 . 1 71 71 VAL C C 13 177.192831 0.01853948679 . . . . . . . 71 VAL C . 51633 1 331 . 1 . 1 71 71 VAL CA C 13 64.2899934 0.04460406641 . . . . . . . 71 VAL CA . 51633 1 332 . 1 . 1 71 71 VAL CB C 13 29.02809649 0.0267599247 . . . . . . . 71 VAL CB . 51633 1 333 . 1 . 1 71 71 VAL N N 15 118.8412772 0.03695924192 . . . . . . . 71 VAL N . 51633 1 334 . 1 . 1 72 72 THR H H 1 8.218174569 0.002399053485 . . . . . . . 72 THR H . 51633 1 335 . 1 . 1 72 72 THR C C 13 175.0696763 0.004349043067 . . . . . . . 72 THR C . 51633 1 336 . 1 . 1 72 72 THR CA C 13 63.68222232 0.02473441535 . . . . . . . 72 THR CA . 51633 1 337 . 1 . 1 72 72 THR CB C 13 66.24721501 0.001485252148 . . . . . . . 72 THR CB . 51633 1 338 . 1 . 1 72 72 THR N N 15 116.7756766 0.02404118929 . . . . . . . 72 THR N . 51633 1 339 . 1 . 1 73 73 GLY H H 1 8.297052975 0.0005094536712 . . . . . . . 73 GLY H . 51633 1 340 . 1 . 1 73 73 GLY C C 13 173.5433983 0.01646182584 . . . . . . . 73 GLY C . 51633 1 341 . 1 . 1 73 73 GLY CA C 13 44.7942694 0.02868423829 . . . . . . . 73 GLY CA . 51633 1 342 . 1 . 1 73 73 GLY N N 15 110.2722578 0.02675908716 . . . . . . . 73 GLY N . 51633 1 343 . 1 . 1 74 74 VAL H H 1 8.623307578 0.003939125446 . . . . . . . 74 VAL H . 51633 1 344 . 1 . 1 74 74 VAL C C 13 176.0361365 0.003445581356 . . . . . . . 74 VAL C . 51633 1 345 . 1 . 1 74 74 VAL CA C 13 63.89637368 0.0418150949 . . . . . . . 74 VAL CA . 51633 1 346 . 1 . 1 74 74 VAL CB C 13 28.99369758 0.009293056475 . . . . . . . 74 VAL CB . 51633 1 347 . 1 . 1 74 74 VAL N N 15 120.2621792 0.01341787092 . . . . . . . 74 VAL N . 51633 1 348 . 1 . 1 75 75 THR H H 1 8.15122795 0.001278464771 . . . . . . . 75 THR H . 51633 1 349 . 1 . 1 75 75 THR C C 13 174.5381694 0.001516516094 . . . . . . . 75 THR C . 51633 1 350 . 1 . 1 75 75 THR CA C 13 64.05391924 0.03517886367 . . . . . . . 75 THR CA . 51633 1 351 . 1 . 1 75 75 THR CB C 13 66.20979744 0.01615285386 . . . . . . . 75 THR CB . 51633 1 352 . 1 . 1 75 75 THR N N 15 113.9236693 0.01420517067 . . . . . . . 75 THR N . 51633 1 353 . 1 . 1 76 76 ALA H H 1 7.839749985 0.001177407311 . . . . . . . 76 ALA H . 51633 1 354 . 1 . 1 76 76 ALA C C 13 179.0917121 0.003900711689 . . . . . . . 76 ALA C . 51633 1 355 . 1 . 1 76 76 ALA CA C 13 52.61024131 0.02340954457 . . . . . . . 76 ALA CA . 51633 1 356 . 1 . 1 76 76 ALA CB C 13 15.7485285 0.002154797395 . . . . . . . 76 ALA CB . 51633 1 357 . 1 . 1 76 76 ALA N N 15 123.5958833 0.006303219185 . . . . . . . 76 ALA N . 51633 1 358 . 1 . 1 77 77 VAL H H 1 7.890981543 0.003370156096 . . . . . . . 77 VAL H . 51633 1 359 . 1 . 1 77 77 VAL C C 13 176.9397688 0.01116904323 . . . . . . . 77 VAL C . 51633 1 360 . 1 . 1 77 77 VAL CA C 13 63.29727973 0.02262156339 . . . . . . . 77 VAL CA . 51633 1 361 . 1 . 1 77 77 VAL CB C 13 29.27451264 0.006685509036 . . . . . . . 77 VAL CB . 51633 1 362 . 1 . 1 77 77 VAL N N 15 117.4836493 0.02675953828 . . . . . . . 77 VAL N . 51633 1 363 . 1 . 1 78 78 ALA H H 1 8.573818946 0.002346592907 . . . . . . . 78 ALA H . 51633 1 364 . 1 . 1 78 78 ALA C C 13 177.4370426 0.00269258117 . . . . . . . 78 ALA C . 51633 1 365 . 1 . 1 78 78 ALA CA C 13 52.87894121 0.01293988126 . . . . . . . 78 ALA CA . 51633 1 366 . 1 . 1 78 78 ALA CB C 13 15.89024835 0.01284946479 . . . . . . . 78 ALA CB . 51633 1 367 . 1 . 1 78 78 ALA N N 15 124.2393599 0.007616108054 . . . . . . . 78 ALA N . 51633 1 368 . 1 . 1 79 79 GLN H H 1 8.21697615 0.002915005966 . . . . . . . 79 GLN H . 51633 1 369 . 1 . 1 79 79 GLN C C 13 176.3570633 0.006335026414 . . . . . . . 79 GLN C . 51633 1 370 . 1 . 1 79 79 GLN CA C 13 55.99433782 0.03763919829 . . . . . . . 79 GLN CA . 51633 1 371 . 1 . 1 79 79 GLN CB C 13 25.89670244 0.03808319404 . . . . . . . 79 GLN CB . 51633 1 372 . 1 . 1 79 79 GLN N N 15 115.6166472 0.02455422327 . . . . . . . 79 GLN N . 51633 1 373 . 1 . 1 80 80 LYS H H 1 7.866764794 0.002159164183 . . . . . . . 80 LYS H . 51633 1 374 . 1 . 1 80 80 LYS C C 13 176.6820152 0.001614931937 . . . . . . . 80 LYS C . 51633 1 375 . 1 . 1 80 80 LYS CA C 13 55.63208233 0.05867442579 . . . . . . . 80 LYS CA . 51633 1 376 . 1 . 1 80 80 LYS CB C 13 29.92569081 0.01545489096 . . . . . . . 80 LYS CB . 51633 1 377 . 1 . 1 80 80 LYS N N 15 118.3157769 0.008903031063 . . . . . . . 80 LYS N . 51633 1 378 . 1 . 1 81 81 THR H H 1 8.044922364 0.002464889019 . . . . . . . 81 THR H . 51633 1 379 . 1 . 1 81 81 THR C C 13 174.1952719 0.0001403295382 . . . . . . . 81 THR C . 51633 1 380 . 1 . 1 81 81 THR CA C 13 62.74853312 0.0563272619 . . . . . . . 81 THR CA . 51633 1 381 . 1 . 1 81 81 THR CB C 13 66.53635958 0.004149469061 . . . . . . . 81 THR CB . 51633 1 382 . 1 . 1 81 81 THR N N 15 114.5051023 0.009475026033 . . . . . . . 81 THR N . 51633 1 383 . 1 . 1 82 82 VAL H H 1 8.015004914 0.003864502236 . . . . . . . 82 VAL H . 51633 1 384 . 1 . 1 82 82 VAL C C 13 175.9227378 0.006931336161 . . . . . . . 82 VAL C . 51633 1 385 . 1 . 1 82 82 VAL CA C 13 62.3756008 0.08297125441 . . . . . . . 82 VAL CA . 51633 1 386 . 1 . 1 82 82 VAL CB C 13 29.59458287 0.005362235844 . . . . . . . 82 VAL CB . 51633 1 387 . 1 . 1 82 82 VAL N N 15 120.162471 0.01252911243 . . . . . . . 82 VAL N . 51633 1 388 . 1 . 1 83 83 GLU H H 1 8.070854099 0.002443467744 . . . . . . . 83 GLU H . 51633 1 389 . 1 . 1 83 83 GLU C C 13 176.4557944 0.005013576813 . . . . . . . 83 GLU C . 51633 1 390 . 1 . 1 83 83 GLU CA C 13 55.33207451 0.02116559735 . . . . . . . 83 GLU CA . 51633 1 391 . 1 . 1 83 83 GLU CB C 13 26.60703124 0.008217262992 . . . . . . . 83 GLU CB . 51633 1 392 . 1 . 1 83 83 GLU N N 15 120.3450588 0.01933745053 . . . . . . . 83 GLU N . 51633 1 393 . 1 . 1 84 84 GLY H H 1 8.166745645 0.001830947722 . . . . . . . 84 GLY H . 51633 1 394 . 1 . 1 84 84 GLY C C 13 173.1512795 0.001450612306 . . . . . . . 84 GLY C . 51633 1 395 . 1 . 1 84 84 GLY CA C 13 43.50169259 0.01378375129 . . . . . . . 84 GLY CA . 51633 1 396 . 1 . 1 84 84 GLY N N 15 108.1341324 0.01173312267 . . . . . . . 84 GLY N . 51633 1 397 . 1 . 1 85 85 ALA H H 1 8.245714158 0.001236824713 . . . . . . . 85 ALA H . 51633 1 398 . 1 . 1 85 85 ALA C C 13 176.9889582 0.002211267015 . . . . . . . 85 ALA C . 51633 1 399 . 1 . 1 85 85 ALA CA C 13 51.26927513 0.02025600996 . . . . . . . 85 ALA CA . 51633 1 400 . 1 . 1 85 85 ALA CB C 13 16.39860673 0.02951821738 . . . . . . . 85 ALA CB . 51633 1 401 . 1 . 1 85 85 ALA N N 15 123.55493 0.007133227104 . . . . . . . 85 ALA N . 51633 1 402 . 1 . 1 86 86 GLY H H 1 8.364737887 0.001138388922 . . . . . . . 86 GLY H . 51633 1 403 . 1 . 1 86 86 GLY C C 13 173.7428301 0.007547328169 . . . . . . . 86 GLY C . 51633 1 404 . 1 . 1 86 86 GLY CA C 13 43.78096505 0.01213464232 . . . . . . . 86 GLY CA . 51633 1 405 . 1 . 1 86 86 GLY N N 15 106.3411917 0.01088290393 . . . . . . . 86 GLY N . 51633 1 406 . 1 . 1 87 87 SER H H 1 8.013548425 0.003265029266 . . . . . . . 87 SER H . 51633 1 407 . 1 . 1 87 87 SER C C 13 174.1740998 0.001782991502 . . . . . . . 87 SER C . 51633 1 408 . 1 . 1 87 87 SER CA C 13 57.54212414 0.05262939161 . . . . . . . 87 SER CA . 51633 1 409 . 1 . 1 87 87 SER CB C 13 61.11122304 . . . . . . . . 87 SER CB . 51633 1 410 . 1 . 1 87 87 SER N N 15 115.8915699 0.007899358913 . . . . . . . 87 SER N . 51633 1 411 . 1 . 1 88 88 ILE H H 1 8.106357872 0.001858419894 . . . . . . . 88 ILE H . 51633 1 412 . 1 . 1 88 88 ILE C C 13 176.0574548 0.0004241567705 . . . . . . . 88 ILE C . 51633 1 413 . 1 . 1 88 88 ILE CA C 13 61.18885999 0.03996950083 . . . . . . . 88 ILE CA . 51633 1 414 . 1 . 1 88 88 ILE CB C 13 35.05610579 0.008896402628 . . . . . . . 88 ILE CB . 51633 1 415 . 1 . 1 88 88 ILE N N 15 122.1814741 0.01263246697 . . . . . . . 88 ILE N . 51633 1 416 . 1 . 1 89 89 ALA H H 1 8.235904569 0.001722876842 . . . . . . . 89 ALA H . 51633 1 417 . 1 . 1 89 89 ALA C C 13 177.8606154 0.001760109751 . . . . . . . 89 ALA C . 51633 1 418 . 1 . 1 89 89 ALA CA C 13 52.16943937 0.01346206386 . . . . . . . 89 ALA CA . 51633 1 419 . 1 . 1 89 89 ALA CB C 13 15.7348753 0.001617542315 . . . . . . . 89 ALA CB . 51633 1 420 . 1 . 1 89 89 ALA N N 15 123.6959233 0.01260879946 . . . . . . . 89 ALA N . 51633 1 421 . 1 . 1 90 90 ALA H H 1 7.961153425 0.00192816969 . . . . . . . 90 ALA H . 51633 1 422 . 1 . 1 90 90 ALA C C 13 177.6582996 0.001877299111 . . . . . . . 90 ALA C . 51633 1 423 . 1 . 1 90 90 ALA CA C 13 51.4850524 0.01154158334 . . . . . . . 90 ALA CA . 51633 1 424 . 1 . 1 90 90 ALA CB C 13 16.03095201 0.07559597725 . . . . . . . 90 ALA CB . 51633 1 425 . 1 . 1 90 90 ALA N N 15 119.819362 0.01699990043 . . . . . . . 90 ALA N . 51633 1 426 . 1 . 1 91 91 ALA H H 1 7.942507969 0.001568854916 . . . . . . . 91 ALA H . 51633 1 427 . 1 . 1 91 91 ALA C C 13 176.9969033 0.001465038694 . . . . . . . 91 ALA C . 51633 1 428 . 1 . 1 91 91 ALA CA C 13 51.4298502 0.02141716281 . . . . . . . 91 ALA CA . 51633 1 429 . 1 . 1 91 91 ALA CB C 13 16.4748135 0.0210072823 . . . . . . . 91 ALA CB . 51633 1 430 . 1 . 1 91 91 ALA N N 15 120.2898593 0.00938250374 . . . . . . . 91 ALA N . 51633 1 431 . 1 . 1 92 92 THR H H 1 7.856452124 0.001221593314 . . . . . . . 92 THR H . 51633 1 432 . 1 . 1 92 92 THR C C 13 174.2796826 0.0009053499065 . . . . . . . 92 THR C . 51633 1 433 . 1 . 1 92 92 THR CA C 13 60.93412383 0.04326981421 . . . . . . . 92 THR CA . 51633 1 434 . 1 . 1 92 92 THR CB C 13 67.34174571 0.01900916601 . . . . . . . 92 THR CB . 51633 1 435 . 1 . 1 92 92 THR N N 15 108.0602637 0.005937181546 . . . . . . . 92 THR N . 51633 1 436 . 1 . 1 93 93 GLY H H 1 7.999925403 0.001311835511 . . . . . . . 93 GLY H . 51633 1 437 . 1 . 1 93 93 GLY C C 13 173.0408978 0.0007526442174 . . . . . . . 93 GLY C . 51633 1 438 . 1 . 1 93 93 GLY CA C 13 43.5086983 0.01446487403 . . . . . . . 93 GLY CA . 51633 1 439 . 1 . 1 93 93 GLY N N 15 108.9780624 0.01356233111 . . . . . . . 93 GLY N . 51633 1 440 . 1 . 1 94 94 PHE H H 1 7.849687263 0.002062496529 . . . . . . . 94 PHE H . 51633 1 441 . 1 . 1 94 94 PHE C C 13 174.0828037 0.001204482733 . . . . . . . 94 PHE C . 51633 1 442 . 1 . 1 94 94 PHE CA C 13 56.64404327 0.01679454537 . . . . . . . 94 PHE CA . 51633 1 443 . 1 . 1 94 94 PHE CB C 13 37.14770293 0.02725997114 . . . . . . . 94 PHE CB . 51633 1 444 . 1 . 1 94 94 PHE N N 15 119.6387941 0.01550362428 . . . . . . . 94 PHE N . 51633 1 445 . 1 . 1 95 95 VAL H H 1 7.554081811 0.0006394912144 . . . . . . . 95 VAL H . 51633 1 446 . 1 . 1 95 95 VAL C C 13 174.0272205 0.006498795838 . . . . . . . 95 VAL C . 51633 1 447 . 1 . 1 95 95 VAL CA C 13 60.02040873 0.02817060948 . . . . . . . 95 VAL CA . 51633 1 448 . 1 . 1 95 95 VAL CB C 13 30.13302292 0.003501881149 . . . . . . . 95 VAL CB . 51633 1 449 . 1 . 1 95 95 VAL N N 15 118.6462116 0.003876571489 . . . . . . . 95 VAL N . 51633 1 450 . 1 . 1 96 96 LYS H H 1 7.96697408 0.001016680988 . . . . . . . 96 LYS H . 51633 1 451 . 1 . 1 96 96 LYS C C 13 175.3716929 0.007076350312 . . . . . . . 96 LYS C . 51633 1 452 . 1 . 1 96 96 LYS CA C 13 53.98403268 0.03307362532 . . . . . . . 96 LYS CA . 51633 1 453 . 1 . 1 96 96 LYS CB C 13 30.09008233 0.007049828158 . . . . . . . 96 LYS CB . 51633 1 454 . 1 . 1 96 96 LYS N N 15 122.4962896 0.007666093538 . . . . . . . 96 LYS N . 51633 1 455 . 1 . 1 97 97 LYS H H 1 8.045863376 0.001833066027 . . . . . . . 97 LYS H . 51633 1 456 . 1 . 1 97 97 LYS C C 13 175.1631982 0.002995526096 . . . . . . . 97 LYS C . 51633 1 457 . 1 . 1 97 97 LYS CA C 13 54.82144797 0.03227186801 . . . . . . . 97 LYS CA . 51633 1 458 . 1 . 1 97 97 LYS CB C 13 30.13203979 0.00799111879 . . . . . . . 97 LYS CB . 51633 1 459 . 1 . 1 97 97 LYS N N 15 121.1713686 0.007100925501 . . . . . . . 97 LYS N . 51633 1 460 . 1 . 1 98 98 ASP H H 1 8.247589419 0.001300902105 . . . . . . . 98 ASP H . 51633 1 461 . 1 . 1 98 98 ASP C C 13 174.7291019 0.002109747456 . . . . . . . 98 ASP C . 51633 1 462 . 1 . 1 98 98 ASP CA C 13 52.15320975 0.02763713299 . . . . . . . 98 ASP CA . 51633 1 463 . 1 . 1 98 98 ASP CB C 13 37.77221669 0.00844078008 . . . . . . . 98 ASP CB . 51633 1 464 . 1 . 1 98 98 ASP N N 15 119.0481442 0.007321352696 . . . . . . . 98 ASP N . 51633 1 465 . 1 . 1 99 99 GLN H H 1 8.153928818 0.001612622667 . . . . . . . 99 GLN H . 51633 1 466 . 1 . 1 99 99 GLN C C 13 174.6208337 0.005425846024 . . . . . . . 99 GLN C . 51633 1 467 . 1 . 1 99 99 GLN CA C 13 53.67681403 0.01663975541 . . . . . . . 99 GLN CA . 51633 1 468 . 1 . 1 99 99 GLN CB C 13 26.83571183 0.007412220156 . . . . . . . 99 GLN CB . 51633 1 469 . 1 . 1 99 99 GLN N N 15 118.7819327 0.006575889456 . . . . . . . 99 GLN N . 51633 1 470 . 1 . 1 100 100 LEU H H 1 7.997198466 0.001288991783 . . . . . . . 100 LEU H . 51633 1 471 . 1 . 1 100 100 LEU C C 13 176.2311296 0.003919604225 . . . . . . . 100 LEU C . 51633 1 472 . 1 . 1 100 100 LEU CA C 13 53.05700941 0.04089725066 . . . . . . . 100 LEU CA . 51633 1 473 . 1 . 1 100 100 LEU CB C 13 39.71832195 0.01093583531 . . . . . . . 100 LEU CB . 51633 1 474 . 1 . 1 100 100 LEU N N 15 121.1252032 0.005802897181 . . . . . . . 100 LEU N . 51633 1 475 . 1 . 1 101 101 GLY H H 1 8.268693476 0.001185514323 . . . . . . . 101 GLY H . 51633 1 476 . 1 . 1 101 101 GLY C C 13 172.8435482 0.002569525683 . . . . . . . 101 GLY C . 51633 1 477 . 1 . 1 101 101 GLY CA C 13 43.02371662 0.01888214809 . . . . . . . 101 GLY CA . 51633 1 478 . 1 . 1 101 101 GLY N N 15 108.8888264 0.0073299604 . . . . . . . 101 GLY N . 51633 1 479 . 1 . 1 102 102 LYS H H 1 8.013481476 0.001836852352 . . . . . . . 102 LYS H . 51633 1 480 . 1 . 1 102 102 LYS C C 13 174.9395788 0.0009458391673 . . . . . . . 102 LYS C . 51633 1 481 . 1 . 1 102 102 LYS CA C 13 53.85706913 0.02435351477 . . . . . . . 102 LYS CA . 51633 1 482 . 1 . 1 102 102 LYS CB C 13 30.37942681 0.00757970104 . . . . . . . 102 LYS CB . 51633 1 483 . 1 . 1 102 102 LYS N N 15 120.1817 0.005001576207 . . . . . . . 102 LYS N . 51633 1 484 . 1 . 1 103 103 ASN H H 1 8.432664292 0.001369925993 . . . . . . . 103 ASN H . 51633 1 485 . 1 . 1 103 103 ASN C C 13 173.6250028 0.0007658806375 . . . . . . . 103 ASN C . 51633 1 486 . 1 . 1 103 103 ASN CA C 13 50.76405456 0.01861851474 . . . . . . . 103 ASN CA . 51633 1 487 . 1 . 1 103 103 ASN CB C 13 36.46460744 0.009530640652 . . . . . . . 103 ASN CB . 51633 1 488 . 1 . 1 103 103 ASN N N 15 119.554694 0.009390253512 . . . . . . . 103 ASN N . 51633 1 489 . 1 . 1 104 104 GLU H H 1 8.349482876 0.0005945577747 . . . . . . . 104 GLU H . 51633 1 490 . 1 . 1 104 104 GLU C C 13 174.8401097 . . . . . . . . 104 GLU C . 51633 1 491 . 1 . 1 104 104 GLU CA C 13 53.96091026 0 . . . . . . . 104 GLU CA . 51633 1 492 . 1 . 1 104 104 GLU N N 15 121.4360344 0.01451069135 . . . . . . . 104 GLU N . 51633 1 493 . 1 . 1 105 105 GLU H H 1 8.397488694 0.0007008109838 . . . . . . . 105 GLU H . 51633 1 494 . 1 . 1 105 105 GLU C C 13 175.3173693 0.001645356585 . . . . . . . 105 GLU C . 51633 1 495 . 1 . 1 105 105 GLU CA C 13 54.16738201 0.00716717666 . . . . . . . 105 GLU CA . 51633 1 496 . 1 . 1 105 105 GLU CB C 13 27.54747542 0.04226599682 . . . . . . . 105 GLU CB . 51633 1 497 . 1 . 1 105 105 GLU N N 15 121.9220247 0.01294051226 . . . . . . . 105 GLU N . 51633 1 498 . 1 . 1 106 106 GLY H H 1 8.340085393 0.001141453461 . . . . . . . 106 GLY H . 51633 1 499 . 1 . 1 106 106 GLY C C 13 171.8275696 0.002431915133 . . . . . . . 106 GLY C . 51633 1 500 . 1 . 1 106 106 GLY CA C 13 42.49094639 0.01053102521 . . . . . . . 106 GLY CA . 51633 1 501 . 1 . 1 106 106 GLY N N 15 109.934209 0.02198425676 . . . . . . . 106 GLY N . 51633 1 502 . 1 . 1 107 107 ALA H H 1 8.091769535 0.001762298716 . . . . . . . 107 ALA H . 51633 1 503 . 1 . 1 107 107 ALA C C 13 174.0468275 . . . . . . . . 107 ALA C . 51633 1 504 . 1 . 1 107 107 ALA CA C 13 47.9241083 0.004750908393 . . . . . . . 107 ALA CA . 51633 1 505 . 1 . 1 107 107 ALA CB C 13 15.67073239 . . . . . . . . 107 ALA CB . 51633 1 506 . 1 . 1 107 107 ALA N N 15 124.9024392 0.004709442694 . . . . . . . 107 ALA N . 51633 1 507 . 1 . 1 108 108 PRO C C 13 175.5006286 0.0003943647981 . . . . . . . 108 PRO C . 51633 1 508 . 1 . 1 108 108 PRO CA C 13 60.61668263 0.02757843306 . . . . . . . 108 PRO CA . 51633 1 509 . 1 . 1 108 108 PRO CB C 13 29.39467559 0.01136791371 . . . . . . . 108 PRO CB . 51633 1 510 . 1 . 1 109 109 GLN H H 1 8.471106372 0.001309965048 . . . . . . . 109 GLN H . 51633 1 511 . 1 . 1 109 109 GLN C C 13 174.4153872 0.003349472011 . . . . . . . 109 GLN C . 51633 1 512 . 1 . 1 109 109 GLN CA C 13 53.267382 0.03729542881 . . . . . . . 109 GLN CA . 51633 1 513 . 1 . 1 109 109 GLN CB C 13 26.94126242 0.0002041979622 . . . . . . . 109 GLN CB . 51633 1 514 . 1 . 1 109 109 GLN N N 15 120.7821824 0.00509978676 . . . . . . . 109 GLN N . 51633 1 515 . 1 . 1 110 110 GLU H H 1 8.41043174 0.001896797362 . . . . . . . 110 GLU H . 51633 1 516 . 1 . 1 110 110 GLU C C 13 175.2484326 0.03011062069 . . . . . . . 110 GLU C . 51633 1 517 . 1 . 1 110 110 GLU CA C 13 54.26275088 0.016578256 . . . . . . . 110 GLU CA . 51633 1 518 . 1 . 1 110 110 GLU CB C 13 27.52751246 0.01971948204 . . . . . . . 110 GLU CB . 51633 1 519 . 1 . 1 110 110 GLU N N 15 122.0841422 0.02206188119 . . . . . . . 110 GLU N . 51633 1 520 . 1 . 1 111 111 GLY H H 1 8.311552298 0.001535457404 . . . . . . . 111 GLY H . 51633 1 521 . 1 . 1 111 111 GLY C C 13 172.2741506 0.000919783158 . . . . . . . 111 GLY C . 51633 1 522 . 1 . 1 111 111 GLY CA C 13 42.76123698 0.04193755303 . . . . . . . 111 GLY CA . 51633 1 523 . 1 . 1 111 111 GLY N N 15 109.5935151 0.01568984035 . . . . . . . 111 GLY N . 51633 1 524 . 1 . 1 112 112 ILE H H 1 7.907180411 0.001182661357 . . . . . . . 112 ILE H . 51633 1 525 . 1 . 1 112 112 ILE C C 13 174.5626025 0.001640011514 . . . . . . . 112 ILE C . 51633 1 526 . 1 . 1 112 112 ILE CA C 13 58.52138899 0.01938458334 . . . . . . . 112 ILE CA . 51633 1 527 . 1 . 1 112 112 ILE CB C 13 36.14890862 0.01500940826 . . . . . . . 112 ILE CB . 51633 1 528 . 1 . 1 112 112 ILE N N 15 119.8603554 0.003822381862 . . . . . . . 112 ILE N . 51633 1 529 . 1 . 1 113 113 LEU H H 1 8.280348444 0.0004706819047 . . . . . . . 113 LEU H . 51633 1 530 . 1 . 1 113 113 LEU C C 13 175.4931096 0.001658449233 . . . . . . . 113 LEU C . 51633 1 531 . 1 . 1 113 113 LEU CA C 13 52.50579609 0.02119364495 . . . . . . . 113 LEU CA . 51633 1 532 . 1 . 1 113 113 LEU CB C 13 39.8042515 0.02936899584 . . . . . . . 113 LEU CB . 51633 1 533 . 1 . 1 113 113 LEU N N 15 126.3039407 0.00649043177 . . . . . . . 113 LEU N . 51633 1 534 . 1 . 1 114 114 GLU H H 1 8.305712097 0.001136070302 . . . . . . . 114 GLU H . 51633 1 535 . 1 . 1 114 114 GLU C C 13 174.2223678 0.01038908971 . . . . . . . 114 GLU C . 51633 1 536 . 1 . 1 114 114 GLU CA C 13 53.87442392 0.02778263021 . . . . . . . 114 GLU CA . 51633 1 537 . 1 . 1 114 114 GLU CB C 13 27.74615359 0.005040719339 . . . . . . . 114 GLU CB . 51633 1 538 . 1 . 1 114 114 GLU N N 15 121.8291672 0.01250358225 . . . . . . . 114 GLU N . 51633 1 539 . 1 . 1 115 115 ASP H H 1 8.280133817 0.0009480996516 . . . . . . . 115 ASP H . 51633 1 540 . 1 . 1 115 115 ASP C C 13 174.0195876 0.005975375331 . . . . . . . 115 ASP C . 51633 1 541 . 1 . 1 115 115 ASP CA C 13 51.57902786 0.03645812308 . . . . . . . 115 ASP CA . 51633 1 542 . 1 . 1 115 115 ASP CB C 13 38.49391291 0.04548267474 . . . . . . . 115 ASP CB . 51633 1 543 . 1 . 1 115 115 ASP N N 15 121.1540842 0.006086860672 . . . . . . . 115 ASP N . 51633 1 544 . 1 . 1 116 116 MET H H 1 8.157740936 0.001538504076 . . . . . . . 116 MET H . 51633 1 545 . 1 . 1 116 116 MET C C 13 172.4571385 . . . . . . . . 116 MET C . 51633 1 546 . 1 . 1 116 116 MET CA C 13 50.68449859 0.01615583407 . . . . . . . 116 MET CA . 51633 1 547 . 1 . 1 116 116 MET CB C 13 30.11670592 . . . . . . . . 116 MET CB . 51633 1 548 . 1 . 1 116 116 MET N N 15 121.7251127 0.01010630384 . . . . . . . 116 MET N . 51633 1 549 . 1 . 1 117 117 PRO C C 13 175.0965295 0.00132575686 . . . . . . . 117 PRO C . 51633 1 550 . 1 . 1 117 117 PRO CA C 13 60.44129966 0.0092811925 . . . . . . . 117 PRO CA . 51633 1 551 . 1 . 1 117 117 PRO CB C 13 29.42465105 0.02032352329 . . . . . . . 117 PRO CB . 51633 1 552 . 1 . 1 118 118 VAL H H 1 8.147062177 0.002396631797 . . . . . . . 118 VAL H . 51633 1 553 . 1 . 1 118 118 VAL C C 13 174.0557008 0.001005337392 . . . . . . . 118 VAL C . 51633 1 554 . 1 . 1 118 118 VAL CA C 13 59.37967619 0.0180464644 . . . . . . . 118 VAL CA . 51633 1 555 . 1 . 1 118 118 VAL CB C 13 30.48876359 0.0372165234 . . . . . . . 118 VAL CB . 51633 1 556 . 1 . 1 118 118 VAL N N 15 120.2027257 0.006721289688 . . . . . . . 118 VAL N . 51633 1 557 . 1 . 1 119 119 ASP H H 1 8.377035618 0.0009085862487 . . . . . . . 119 ASP H . 51633 1 558 . 1 . 1 119 119 ASP C C 13 173.0614582 . . . . . . . . 119 ASP C . 51633 1 559 . 1 . 1 119 119 ASP CA C 13 49.50190992 0.05766757113 . . . . . . . 119 ASP CA . 51633 1 560 . 1 . 1 119 119 ASP CB C 13 38.49351752 . . . . . . . . 119 ASP CB . 51633 1 561 . 1 . 1 119 119 ASP N N 15 125.2287705 0.005586994012 . . . . . . . 119 ASP N . 51633 1 562 . 1 . 1 120 120 PRO C C 13 175.3561337 0.0000033036 . . . . . . . 120 PRO C . 51633 1 563 . 1 . 1 120 120 PRO CA C 13 61.05147026 0.01534717414 . . . . . . . 120 PRO CA . 51633 1 564 . 1 . 1 120 120 PRO CB C 13 29.55353141 0.008506922777 . . . . . . . 120 PRO CB . 51633 1 565 . 1 . 1 121 121 ASP H H 1 8.329163537 0.001245015063 . . . . . . . 121 ASP H . 51633 1 566 . 1 . 1 121 121 ASP C C 13 174.5263819 0.0006903943405 . . . . . . . 121 ASP C . 51633 1 567 . 1 . 1 121 121 ASP CA C 13 51.89024983 0.08043575506 . . . . . . . 121 ASP CA . 51633 1 568 . 1 . 1 121 121 ASP CB C 13 38.1785003 0.008675772054 . . . . . . . 121 ASP CB . 51633 1 569 . 1 . 1 121 121 ASP N N 15 119.1646908 0.01004995352 . . . . . . . 121 ASP N . 51633 1 570 . 1 . 1 122 122 ASN H H 1 8.108184052 0.001371027972 . . . . . . . 122 ASN H . 51633 1 571 . 1 . 1 122 122 ASN C C 13 173.7648498 0.006339559756 . . . . . . . 122 ASN C . 51633 1 572 . 1 . 1 122 122 ASN CA C 13 50.94350457 0.006990007086 . . . . . . . 122 ASN CA . 51633 1 573 . 1 . 1 122 122 ASN CB C 13 36.73149587 0.02938619048 . . . . . . . 122 ASN CB . 51633 1 574 . 1 . 1 122 122 ASN N N 15 118.9484061 0.009936134579 . . . . . . . 122 ASN N . 51633 1 575 . 1 . 1 123 123 GLU H H 1 8.294865523 0.001578282832 . . . . . . . 123 GLU H . 51633 1 576 . 1 . 1 123 123 GLU C C 13 174.4224216 0.002236739374 . . . . . . . 123 GLU C . 51633 1 577 . 1 . 1 123 123 GLU CA C 13 54.20024207 0.02978142889 . . . . . . . 123 GLU CA . 51633 1 578 . 1 . 1 123 123 GLU CB C 13 27.24573547 0.03324162914 . . . . . . . 123 GLU CB . 51633 1 579 . 1 . 1 123 123 GLU N N 15 121.2850555 0.01594809796 . . . . . . . 123 GLU N . 51633 1 580 . 1 . 1 124 124 ALA H H 1 8.137018523 0.001809063833 . . . . . . . 124 ALA H . 51633 1 581 . 1 . 1 124 124 ALA C C 13 175.6174551 0.003475099179 . . . . . . . 124 ALA C . 51633 1 582 . 1 . 1 124 124 ALA CA C 13 49.87843688 0.006835193566 . . . . . . . 124 ALA CA . 51633 1 583 . 1 . 1 124 124 ALA CB C 13 16.53608793 0.005082826682 . . . . . . . 124 ALA CB . 51633 1 584 . 1 . 1 124 124 ALA N N 15 124.1630318 0.008766348097 . . . . . . . 124 ALA N . 51633 1 585 . 1 . 1 125 125 TYR H H 1 7.925020071 0.001565285721 . . . . . . . 125 TYR H . 51633 1 586 . 1 . 1 125 125 TYR C C 13 173.8231804 0.00181180652 . . . . . . . 125 TYR C . 51633 1 587 . 1 . 1 125 125 TYR CA C 13 55.11329421 0.01901516332 . . . . . . . 125 TYR CA . 51633 1 588 . 1 . 1 125 125 TYR CB C 13 36.35449533 0.00528877517 . . . . . . . 125 TYR CB . 51633 1 589 . 1 . 1 125 125 TYR N N 15 119.314514 0.004978153623 . . . . . . . 125 TYR N . 51633 1 590 . 1 . 1 126 126 GLU H H 1 8.076918389 0.002027013391 . . . . . . . 126 GLU H . 51633 1 591 . 1 . 1 126 126 GLU C C 13 173.9154612 0.001585036552 . . . . . . . 126 GLU C . 51633 1 592 . 1 . 1 126 126 GLU CA C 13 53.25527897 0.03384921611 . . . . . . . 126 GLU CA . 51633 1 593 . 1 . 1 126 126 GLU CB C 13 27.79979895 0.01950877643 . . . . . . . 126 GLU CB . 51633 1 594 . 1 . 1 126 126 GLU N N 15 122.9015672 0.004281143961 . . . . . . . 126 GLU N . 51633 1 595 . 1 . 1 127 127 MET H H 1 8.295911947 0.0004296557646 . . . . . . . 127 MET H . 51633 1 596 . 1 . 1 127 127 MET C C 13 172.631367 . . . . . . . . 127 MET C . 51633 1 597 . 1 . 1 127 127 MET CA C 13 50.75566473 0.01323640113 . . . . . . . 127 MET CA . 51633 1 598 . 1 . 1 127 127 MET CB C 13 30.02284202 . . . . . . . . 127 MET CB . 51633 1 599 . 1 . 1 127 127 MET N N 15 123.2405296 0.009256883069 . . . . . . . 127 MET N . 51633 1 600 . 1 . 1 128 128 PRO C C 13 175.3410884 0.0003860484941 . . . . . . . 128 PRO C . 51633 1 601 . 1 . 1 128 128 PRO CA C 13 60.67027587 0.04141279443 . . . . . . . 128 PRO CA . 51633 1 602 . 1 . 1 128 128 PRO CB C 13 29.53460902 0.01160883984 . . . . . . . 128 PRO CB . 51633 1 603 . 1 . 1 129 129 SER H H 1 8.351124929 0.0008434930662 . . . . . . . 129 SER H . 51633 1 604 . 1 . 1 129 129 SER C C 13 173.2021386 0.001731571096 . . . . . . . 129 SER C . 51633 1 605 . 1 . 1 129 129 SER CA C 13 55.78644282 0.01909733301 . . . . . . . 129 SER CA . 51633 1 606 . 1 . 1 129 129 SER CB C 13 61.3852162 0.03541469724 . . . . . . . 129 SER CB . 51633 1 607 . 1 . 1 129 129 SER N N 15 116.2225737 0.006300282478 . . . . . . . 129 SER N . 51633 1 608 . 1 . 1 130 130 GLU H H 1 8.45925674 0.001496173734 . . . . . . . 130 GLU H . 51633 1 609 . 1 . 1 130 130 GLU C C 13 174.8358983 0.009684586114 . . . . . . . 130 GLU C . 51633 1 610 . 1 . 1 130 130 GLU CA C 13 54.00625974 0.0005505282724 . . . . . . . 130 GLU CA . 51633 1 611 . 1 . 1 130 130 GLU CB C 13 27.50464554 0.002688588144 . . . . . . . 130 GLU CB . 51633 1 612 . 1 . 1 130 130 GLU N N 15 122.7942462 0.003738009909 . . . . . . . 130 GLU N . 51633 1 613 . 1 . 1 131 131 GLU H H 1 8.402932065 0.006272433121 . . . . . . . 131 GLU H . 51633 1 614 . 1 . 1 131 131 GLU C C 13 175.1987057 0.00214783717 . . . . . . . 131 GLU C . 51633 1 615 . 1 . 1 131 131 GLU CA C 13 54.06493995 0.03111599028 . . . . . . . 131 GLU CA . 51633 1 616 . 1 . 1 131 131 GLU CB C 13 27.70449108 0.01568860064 . . . . . . . 131 GLU CB . 51633 1 617 . 1 . 1 131 131 GLU N N 15 122.0313784 0.04868167886 . . . . . . . 131 GLU N . 51633 1 618 . 1 . 1 132 132 GLY H H 1 8.399161451 0.001112059114 . . . . . . . 132 GLY H . 51633 1 619 . 1 . 1 132 132 GLY C C 13 172.2730693 0.001322653794 . . . . . . . 132 GLY C . 51633 1 620 . 1 . 1 132 132 GLY CA C 13 42.748359 0.03403726536 . . . . . . . 132 GLY CA . 51633 1 621 . 1 . 1 132 132 GLY N N 15 109.9663021 0.008559798166 . . . . . . . 132 GLY N . 51633 1 622 . 1 . 1 133 133 TYR H H 1 7.975261846 0.00144921396 . . . . . . . 133 TYR H . 51633 1 623 . 1 . 1 133 133 TYR C C 13 174.1354926 0.001428424585 . . . . . . . 133 TYR C . 51633 1 624 . 1 . 1 133 133 TYR CA C 13 55.50772352 0.03055266461 . . . . . . . 133 TYR CA . 51633 1 625 . 1 . 1 133 133 TYR CB C 13 36.18674389 0.003547350103 . . . . . . . 133 TYR CB . 51633 1 626 . 1 . 1 133 133 TYR N N 15 120.0787148 0.009837496396 . . . . . . . 133 TYR N . 51633 1 627 . 1 . 1 134 134 GLN H H 1 8.178333599 0.00119687507 . . . . . . . 134 GLN H . 51633 1 628 . 1 . 1 134 134 GLN C C 13 173.3925326 0.0006965610049 . . . . . . . 134 GLN C . 51633 1 629 . 1 . 1 134 134 GLN CA C 13 53.07979431 0.02065357383 . . . . . . . 134 GLN CA . 51633 1 630 . 1 . 1 134 134 GLN CB C 13 27.17055567 0.001340631974 . . . . . . . 134 GLN CB . 51633 1 631 . 1 . 1 134 134 GLN N N 15 122.230127 0.0106092209 . . . . . . . 134 GLN N . 51633 1 632 . 1 . 1 135 135 ASP H H 1 8.183058753 0.002072372012 . . . . . . . 135 ASP H . 51633 1 633 . 1 . 1 135 135 ASP C C 13 173.7997937 0.00552420752 . . . . . . . 135 ASP C . 51633 1 634 . 1 . 1 135 135 ASP CA C 13 51.65155643 0.06285086582 . . . . . . . 135 ASP CA . 51633 1 635 . 1 . 1 135 135 ASP CB C 13 38.41431319 0.02453388046 . . . . . . . 135 ASP CB . 51633 1 636 . 1 . 1 135 135 ASP N N 15 121.3693761 0.01226581761 . . . . . . . 135 ASP N . 51633 1 637 . 1 . 1 136 136 TYR H H 1 7.979922524 0.001053155368 . . . . . . . 136 TYR H . 51633 1 638 . 1 . 1 136 136 TYR C C 13 173.4200482 0.002288502036 . . . . . . . 136 TYR C . 51633 1 639 . 1 . 1 136 136 TYR CA C 13 55.04451998 0.0146408647 . . . . . . . 136 TYR CA . 51633 1 640 . 1 . 1 136 136 TYR CB C 13 36.47240895 0.00228617431 . . . . . . . 136 TYR CB . 51633 1 641 . 1 . 1 136 136 TYR N N 15 120.4813127 0.01712517158 . . . . . . . 136 TYR N . 51633 1 642 . 1 . 1 137 137 GLU H H 1 8.135460346 0.001690182708 . . . . . . . 137 GLU H . 51633 1 643 . 1 . 1 137 137 GLU C C 13 172.1278903 . . . . . . . . 137 GLU C . 51633 1 644 . 1 . 1 137 137 GLU CA C 13 50.99110373 0.009906693771 . . . . . . . 137 GLU CA . 51633 1 645 . 1 . 1 137 137 GLU CB C 13 27.37986757 . . . . . . . . 137 GLU CB . 51633 1 646 . 1 . 1 137 137 GLU N N 15 124.8595301 0.004687613209 . . . . . . . 137 GLU N . 51633 1 647 . 1 . 1 138 138 PRO C C 13 175.2659081 0.00219602848 . . . . . . . 138 PRO C . 51633 1 648 . 1 . 1 138 138 PRO CA C 13 60.49361055 0.01133381772 . . . . . . . 138 PRO CA . 51633 1 649 . 1 . 1 138 138 PRO CB C 13 29.5741973 0.01433928914 . . . . . . . 138 PRO CB . 51633 1 650 . 1 . 1 139 139 GLU H H 1 8.40787002 0.001522065684 . . . . . . . 139 GLU H . 51633 1 651 . 1 . 1 139 139 GLU C C 13 173.6688723 0.001219285201 . . . . . . . 139 GLU C . 51633 1 652 . 1 . 1 139 139 GLU CA C 13 53.95725874 0.01136189496 . . . . . . . 139 GLU CA . 51633 1 653 . 1 . 1 139 139 GLU CB C 13 27.52322227 0.03150943068 . . . . . . . 139 GLU CB . 51633 1 654 . 1 . 1 139 139 GLU N N 15 121.222881 0.01786360509 . . . . . . . 139 GLU N . 51633 1 655 . 1 . 1 140 140 ALA H H 1 7.881920868 0.0003751687084 . . . . . . . 140 ALA H . 51633 1 656 . 1 . 1 140 140 ALA C C 13 168.7118316 . . . . . . . . 140 ALA C . 51633 1 657 . 1 . 1 140 140 ALA CA C 13 51.17016084 0.01292361089 . . . . . . . 140 ALA CA . 51633 1 658 . 1 . 1 140 140 ALA CB C 13 17.77432812 . . . . . . . . 140 ALA CB . 51633 1 659 . 1 . 1 140 140 ALA N N 15 130.5448321 0.003761461246 . . . . . . . 140 ALA N . 51633 1 stop_ save_