data_51632 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51632 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Alpha-synuclein linker region mutant "3AE" 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>AAAE (3AE) 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 51632 2 Meraj Ramezani . . . . 51632 3 David Snead . . . . 51632 4 Cristian Follmer . . . . 51632 5 Peter Chung . . . . 51632 6 Ka-Yee Lee . . . . 51632 7 David Holowka . . . . 51632 8 Barbara Baird . . . . 51632 9 David Eliezer . . . . 51632 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51632 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 51632 '15N chemical shifts' 100 51632 '1H chemical shifts' 100 51632 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 . 51632 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51633 'Alpha-synuclein linker region mutant "4G" bound to SDS micelles' 51632 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51632 _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 . . . . 51632 1 2 Meraj Ramezani . . . . 51632 1 3 David Snead . . . . 51632 1 4 Cristian Follmer . . . . 51632 1 5 Peter Chung . . . . 51632 1 6 Ka-Yee Lee . . . . 51632 1 7 David Holowka . . . . 51632 1 8 Barbara Baird . . . . 51632 1 9 David Eliezer . . . . 51632 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51632 _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 . . . 51632 1 2 2H-SDS 2 $entity_SDS . . no native no no . . . 51632 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51632 _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 KTKQGVAEAAGKTKEGVLAA AEKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GK ; _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'lipid binding domain' _Entity.Mutation '39-42 YVGS>AAAE' _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 . 51632 1 2 . ASP . 51632 1 3 . VAL . 51632 1 4 . PHE . 51632 1 5 . MET . 51632 1 6 . LYS . 51632 1 7 . GLY . 51632 1 8 . LEU . 51632 1 9 . SER . 51632 1 10 . LYS . 51632 1 11 . ALA . 51632 1 12 . LYS . 51632 1 13 . GLU . 51632 1 14 . GLY . 51632 1 15 . VAL . 51632 1 16 . VAL . 51632 1 17 . ALA . 51632 1 18 . ALA . 51632 1 19 . ALA . 51632 1 20 . GLU . 51632 1 21 . LYS . 51632 1 22 . THR . 51632 1 23 . LYS . 51632 1 24 . GLN . 51632 1 25 . GLY . 51632 1 26 . VAL . 51632 1 27 . ALA . 51632 1 28 . GLU . 51632 1 29 . ALA . 51632 1 30 . ALA . 51632 1 31 . GLY . 51632 1 32 . LYS . 51632 1 33 . THR . 51632 1 34 . LYS . 51632 1 35 . GLU . 51632 1 36 . GLY . 51632 1 37 . VAL . 51632 1 38 . LEU . 51632 1 39 . ALA . 51632 1 40 . ALA . 51632 1 41 . ALA . 51632 1 42 . GLU . 51632 1 43 . LYS . 51632 1 44 . THR . 51632 1 45 . LYS . 51632 1 46 . GLU . 51632 1 47 . GLY . 51632 1 48 . VAL . 51632 1 49 . VAL . 51632 1 50 . HIS . 51632 1 51 . GLY . 51632 1 52 . VAL . 51632 1 53 . ALA . 51632 1 54 . THR . 51632 1 55 . VAL . 51632 1 56 . ALA . 51632 1 57 . GLU . 51632 1 58 . LYS . 51632 1 59 . THR . 51632 1 60 . LYS . 51632 1 61 . GLU . 51632 1 62 . GLN . 51632 1 63 . VAL . 51632 1 64 . THR . 51632 1 65 . ASN . 51632 1 66 . VAL . 51632 1 67 . GLY . 51632 1 68 . GLY . 51632 1 69 . ALA . 51632 1 70 . VAL . 51632 1 71 . VAL . 51632 1 72 . THR . 51632 1 73 . GLY . 51632 1 74 . VAL . 51632 1 75 . THR . 51632 1 76 . ALA . 51632 1 77 . VAL . 51632 1 78 . ALA . 51632 1 79 . GLN . 51632 1 80 . LYS . 51632 1 81 . THR . 51632 1 82 . VAL . 51632 1 83 . GLU . 51632 1 84 . GLY . 51632 1 85 . ALA . 51632 1 86 . GLY . 51632 1 87 . SER . 51632 1 88 . ILE . 51632 1 89 . ALA . 51632 1 90 . ALA . 51632 1 91 . ALA . 51632 1 92 . THR . 51632 1 93 . GLY . 51632 1 94 . PHE . 51632 1 95 . VAL . 51632 1 96 . LYS . 51632 1 97 . LYS . 51632 1 98 . ASP . 51632 1 99 . GLN . 51632 1 100 . LEU . 51632 1 101 . GLY . 51632 1 102 . LYS . 51632 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 51632 1 . ASP 2 2 51632 1 . VAL 3 3 51632 1 . PHE 4 4 51632 1 . MET 5 5 51632 1 . LYS 6 6 51632 1 . GLY 7 7 51632 1 . LEU 8 8 51632 1 . SER 9 9 51632 1 . LYS 10 10 51632 1 . ALA 11 11 51632 1 . LYS 12 12 51632 1 . GLU 13 13 51632 1 . GLY 14 14 51632 1 . VAL 15 15 51632 1 . VAL 16 16 51632 1 . ALA 17 17 51632 1 . ALA 18 18 51632 1 . ALA 19 19 51632 1 . GLU 20 20 51632 1 . LYS 21 21 51632 1 . THR 22 22 51632 1 . LYS 23 23 51632 1 . GLN 24 24 51632 1 . GLY 25 25 51632 1 . VAL 26 26 51632 1 . ALA 27 27 51632 1 . GLU 28 28 51632 1 . ALA 29 29 51632 1 . ALA 30 30 51632 1 . GLY 31 31 51632 1 . LYS 32 32 51632 1 . THR 33 33 51632 1 . LYS 34 34 51632 1 . GLU 35 35 51632 1 . GLY 36 36 51632 1 . VAL 37 37 51632 1 . LEU 38 38 51632 1 . ALA 39 39 51632 1 . ALA 40 40 51632 1 . ALA 41 41 51632 1 . GLU 42 42 51632 1 . LYS 43 43 51632 1 . THR 44 44 51632 1 . LYS 45 45 51632 1 . GLU 46 46 51632 1 . GLY 47 47 51632 1 . VAL 48 48 51632 1 . VAL 49 49 51632 1 . HIS 50 50 51632 1 . GLY 51 51 51632 1 . VAL 52 52 51632 1 . ALA 53 53 51632 1 . THR 54 54 51632 1 . VAL 55 55 51632 1 . ALA 56 56 51632 1 . GLU 57 57 51632 1 . LYS 58 58 51632 1 . THR 59 59 51632 1 . LYS 60 60 51632 1 . GLU 61 61 51632 1 . GLN 62 62 51632 1 . VAL 63 63 51632 1 . THR 64 64 51632 1 . ASN 65 65 51632 1 . VAL 66 66 51632 1 . GLY 67 67 51632 1 . GLY 68 68 51632 1 . ALA 69 69 51632 1 . VAL 70 70 51632 1 . VAL 71 71 51632 1 . THR 72 72 51632 1 . GLY 73 73 51632 1 . VAL 74 74 51632 1 . THR 75 75 51632 1 . ALA 76 76 51632 1 . VAL 77 77 51632 1 . ALA 78 78 51632 1 . GLN 79 79 51632 1 . LYS 80 80 51632 1 . THR 81 81 51632 1 . VAL 82 82 51632 1 . GLU 83 83 51632 1 . GLY 84 84 51632 1 . ALA 85 85 51632 1 . GLY 86 86 51632 1 . SER 87 87 51632 1 . ILE 88 88 51632 1 . ALA 89 89 51632 1 . ALA 90 90 51632 1 . ALA 91 91 51632 1 . THR 92 92 51632 1 . GLY 93 93 51632 1 . PHE 94 94 51632 1 . VAL 95 95 51632 1 . LYS 96 96 51632 1 . LYS 97 97 51632 1 . ASP 98 98 51632 1 . GLN 99 99 51632 1 . LEU 100 100 51632 1 . GLY 101 101 51632 1 . LYS 102 102 51632 1 stop_ save_ save_entity_SDS _Entity.Sf_category entity _Entity.Sf_framecode entity_SDS _Entity.Entry_ID 51632 _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 51632 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 51632 2 SDS 'Three letter code' 51632 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 51632 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 51632 _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 . . . . . . . . . . . . . 51632 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 51632 _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 . . . 51632 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 51632 _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 51632 SDS CCCCCCCCCCCCOS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51632 SDS CCCCCCCCCCCCO[S](O)(=O)=O SMILES CACTVS 3.341 51632 SDS CCCCCCCCCCCCO[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.341 51632 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 51632 SDS MOTZDAYCYVMXPC-UHFFFAOYSA-N InChIKey InChI 1.03 51632 SDS O=S(=O)(OCCCCCCCCCCCC)O SMILES ACDLabs 10.04 51632 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 51632 SDS 'dodecyl hydrogen sulfate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51632 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 . 51632 SDS O1S O1S O1S O1S . O . . N 0 . . . 1 N N . . . . 20.781 . 28.371 . 34.320 . -0.749 0.527 -6.964 2 . 51632 SDS O2S O2S O2S O2S . O . . N 0 . . . 1 N N . . . . 22.344 . 29.604 . 32.964 . -0.778 -0.017 -4.681 3 . 51632 SDS O3S O3S O3S O3S . O . . N 0 . . . 1 N N . . . . 23.015 . 28.755 . 35.134 . 0.504 -1.341 -6.299 4 . 51632 SDS O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 22.640 . 27.239 . 33.306 . 1.296 0.717 -5.498 5 . 51632 SDS C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 22.157 . 30.823 . 33.013 . 0.092 0.060 -3.550 6 . 51632 SDS C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 27.995 . 37.240 . 27.789 . -0.201 -0.052 10.215 7 . 51632 SDS C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 27.728 . 37.602 . 29.222 . 0.624 0.035 8.930 8 . 51632 SDS C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 28.843 . 37.091 . 30.122 . -0.307 -0.047 7.719 9 . 51632 SDS C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 28.296 . 37.325 . 31.538 . 0.517 0.040 6.434 10 . 51632 SDS C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 28.593 . 35.991 . 32.241 . -0.413 -0.042 5.223 11 . 51632 SDS C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 27.220 . 35.604 . 32.834 . 0.411 0.045 3.937 12 . 51632 SDS C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 27.043 . 34.103 . 32.611 . -0.520 -0.037 2.727 13 . 51632 SDS C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 25.791 . 33.822 . 31.789 . 0.304 0.050 1.441 14 . 51632 SDS C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 25.258 . 32.423 . 32.069 . -0.626 -0.032 0.230 15 . 51632 SDS C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 23.729 . 32.501 . 32.042 . 0.198 0.055 -1.054 16 . 51632 SDS C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 23.160 . 31.930 . 33.335 . -0.733 -0.027 -2.265 17 . 51632 SDS H3S H3S H3S H3S . H . . N 0 . . . 1 N N . . . . 23.928 . 28.834 . 34.883 . 1.062 -1.272 -7.086 18 . 51632 SDS H1C1 H1C1 H1C1 1H1C . H . . N 0 . . . 0 N N . . . . 21.314 . 30.967 . 33.729 . 0.631 1.007 -3.571 19 . 51632 SDS H1C2 H1C2 H1C2 2H1C . H . . N 0 . . . 0 N N . . . . 21.717 . 31.097 . 32.026 . 0.804 -0.764 -3.582 20 . 51632 SDS H2C1 H2C1 H2C1 1H2C . H . . N 0 . . . 0 N N . . . . 27.178 . 37.614 . 27.129 . 0.462 0.006 11.078 21 . 51632 SDS H2C2 H2C2 H2C2 2H2C . H . . N 0 . . . 0 N N . . . . 28.159 . 36.144 . 27.663 . -0.913 0.772 10.247 22 . 51632 SDS H2C3 H2C3 H2C3 3H2C . H . . N 0 . . . 0 N N . . . . 28.996 . 37.598 . 27.452 . -0.740 -0.999 10.236 23 . 51632 SDS H3C1 H3C1 H3C1 1H3C . H . . N 0 . . . 0 N N . . . . 27.565 . 38.698 . 29.348 . 1.163 0.982 8.909 24 . 51632 SDS H3C2 H3C2 H3C2 2H3C . H . . N 0 . . . 0 N N . . . . 26.728 . 37.244 . 29.559 . 1.336 -0.789 8.898 25 . 51632 SDS H4C1 H4C1 H4C1 1H4C . H . . N 0 . . . 0 N N . . . . 29.159 . 36.042 . 29.916 . -0.847 -0.994 7.740 26 . 51632 SDS H4C2 H4C2 H4C2 2H4C . H . . N 0 . . . 0 N N . . . . 29.840 . 37.552 . 29.930 . -1.019 0.777 7.751 27 . 51632 SDS H5C1 H5C1 H5C1 1H5C . H . . N 0 . . . 0 N N . . . . 28.704 . 38.226 . 32.053 . 1.057 0.987 6.413 28 . 51632 SDS H5C2 H5C2 H5C2 2H5C . H . . N 0 . . . 0 N N . . . . 27.229 . 37.647 . 31.579 . 1.229 -0.784 6.402 29 . 51632 SDS H6C1 H6C1 H6C1 1H6C . H . . N 0 . . . 0 N N . . . . 29.056 . 35.213 . 31.590 . -0.953 -0.989 5.244 30 . 51632 SDS H6C2 H6C2 H6C2 2H6C . H . . N 0 . . . 0 N N . . . . 29.427 . 36.028 . 32.980 . -1.125 0.782 5.255 31 . 51632 SDS H7C1 H7C1 H7C1 1H7C . H . . N 0 . . . 0 N N . . . . 27.104 . 35.905 . 33.901 . 0.950 0.992 3.916 32 . 51632 SDS H7C2 H7C2 H7C2 2H7C . H . . N 0 . . . 0 N N . . . . 26.379 . 36.210 . 32.423 . 1.123 -0.779 3.905 33 . 51632 SDS H8C1 H8C1 H8C1 1H8C . H . . N 0 . . . 0 N N . . . . 27.950 . 33.644 . 32.152 . -1.059 -0.984 2.748 34 . 51632 SDS H8C2 H8C2 H8C2 2H8C . H . . N 0 . . . 0 N N . . . . 27.039 . 33.541 . 33.574 . -1.232 0.787 2.759 35 . 51632 SDS H9C1 H9C1 H9C1 1H9C . H . . N 0 . . . 0 N N . . . . 25.009 . 34.600 . 31.951 . 0.844 0.997 1.420 36 . 51632 SDS H9C2 H9C2 H9C2 2H9C . H . . N 0 . . . 0 N N . . . . 25.969 . 33.985 . 30.700 . 1.016 -0.774 1.409 37 . 51632 SDS H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 25.667 . 31.654 . 31.373 . -1.166 -0.979 0.252 38 . 51632 SDS H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 25.655 . 31.987 . 33.016 . -1.338 0.792 0.262 39 . 51632 SDS H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 23.365 . 33.537 . 31.845 . 0.738 1.002 -1.075 40 . 51632 SDS H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 23.300 . 32.005 . 31.140 . 0.910 -0.769 -1.086 41 . 51632 SDS H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 23.961 . 31.582 . 34.028 . -1.272 -0.974 -2.244 42 . 51632 SDS H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 22.718 . 32.721 . 33.984 . -1.445 0.797 -2.233 43 . 51632 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 . 51632 SDS 2 . SING S O2S N N 2 . 51632 SDS 3 . SING S O3S N N 3 . 51632 SDS 4 . DOUB S O4 N N 4 . 51632 SDS 5 . SING O2S C1 N N 5 . 51632 SDS 6 . SING O3S H3S N N 6 . 51632 SDS 7 . SING C1 C12 N N 7 . 51632 SDS 8 . SING C1 H1C1 N N 8 . 51632 SDS 9 . SING C1 H1C2 N N 9 . 51632 SDS 10 . SING C2 C3 N N 10 . 51632 SDS 11 . SING C2 H2C1 N N 11 . 51632 SDS 12 . SING C2 H2C2 N N 12 . 51632 SDS 13 . SING C2 H2C3 N N 13 . 51632 SDS 14 . SING C3 C4 N N 14 . 51632 SDS 15 . SING C3 H3C1 N N 15 . 51632 SDS 16 . SING C3 H3C2 N N 16 . 51632 SDS 17 . SING C4 C5 N N 17 . 51632 SDS 18 . SING C4 H4C1 N N 18 . 51632 SDS 19 . SING C4 H4C2 N N 19 . 51632 SDS 20 . SING C5 C6 N N 20 . 51632 SDS 21 . SING C5 H5C1 N N 21 . 51632 SDS 22 . SING C5 H5C2 N N 22 . 51632 SDS 23 . SING C6 C7 N N 23 . 51632 SDS 24 . SING C6 H6C1 N N 24 . 51632 SDS 25 . SING C6 H6C2 N N 25 . 51632 SDS 26 . SING C7 C8 N N 26 . 51632 SDS 27 . SING C7 H7C1 N N 27 . 51632 SDS 28 . SING C7 H7C2 N N 28 . 51632 SDS 29 . SING C8 C9 N N 29 . 51632 SDS 30 . SING C8 H8C1 N N 30 . 51632 SDS 31 . SING C8 H8C2 N N 31 . 51632 SDS 32 . SING C9 C10 N N 32 . 51632 SDS 33 . SING C9 H9C1 N N 33 . 51632 SDS 34 . SING C9 H9C2 N N 34 . 51632 SDS 35 . SING C10 C11 N N 35 . 51632 SDS 36 . SING C10 H101 N N 36 . 51632 SDS 37 . SING C10 H102 N N 37 . 51632 SDS 38 . SING C11 C12 N N 38 . 51632 SDS 39 . SING C11 H111 N N 39 . 51632 SDS 40 . SING C11 H112 N N 40 . 51632 SDS 41 . SING C12 H121 N N 41 . 51632 SDS 42 . SING C12 H122 N N 42 . 51632 SDS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51632 _Sample.ID 1 _Sample.Name '13C 15N alpha-synuclein 3AE (1-102)' _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 3AE (1-102)' '[U-10% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51632 1 2 SDS '[U-99% 2H]' . . 2 $entity_SDS . . 40 . . mM . . . . 51632 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 51632 _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 51632 1 pH 6.8 . pH 51632 1 pressure 1 . atm 51632 1 temperature 313 . K 51632 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51632 _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' . 51632 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 51632 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 51632 _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 . . . . . . . . . . . . . . . . . 51632 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51632 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51632 1 4 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51632 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51632 1 6 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51632 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51632 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 51632 _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 . . . . . 51632 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51632 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51632 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 51632 _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' . . . 51632 1 2 '3D HNCO' . . . 51632 1 3 '3D HNCA' . . . 51632 1 4 '3D CBCACONH' . . . 51632 1 5 '3D HNCACB' . . . 51632 1 6 '3D HNCACO' . . . 51632 1 7 '3D HN(CO)CA' . . . 51632 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 . . 51632 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 13 176.9670413 . . . . . . . . 2 ASP C . 51632 1 2 . 1 . 1 2 2 ASP CA C 13 55.83266573 . . . . . . . . 2 ASP CA . 51632 1 3 . 1 . 1 2 2 ASP CB C 13 41.20630079 0.06563472011 . . . . . . . 2 ASP CB . 51632 1 4 . 1 . 1 3 3 VAL H H 1 7.891764499 0.01937431438 . . . . . . . 3 VAL H . 51632 1 5 . 1 . 1 3 3 VAL C C 13 176.4596294 0.004773629913 . . . . . . . 3 VAL C . 51632 1 6 . 1 . 1 3 3 VAL CA C 13 64.80414017 0.09215576883 . . . . . . . 3 VAL CA . 51632 1 7 . 1 . 1 3 3 VAL CB C 13 32.11831346 0.07023287424 . . . . . . . 3 VAL CB . 51632 1 8 . 1 . 1 3 3 VAL N N 15 118.0938933 0.04998897177 . . . . . . . 3 VAL N . 51632 1 9 . 1 . 1 4 4 PHE H H 1 7.710933098 0.008756680284 . . . . . . . 4 PHE H . 51632 1 10 . 1 . 1 4 4 PHE C C 13 176.8168851 0.02511761206 . . . . . . . 4 PHE C . 51632 1 11 . 1 . 1 4 4 PHE CA C 13 60.04248257 0.05710561129 . . . . . . . 4 PHE CA . 51632 1 12 . 1 . 1 4 4 PHE CB C 13 38.85704396 0.03850799372 . . . . . . . 4 PHE CB . 51632 1 13 . 1 . 1 4 4 PHE N N 15 119.4630864 0.03387533205 . . . . . . . 4 PHE N . 51632 1 14 . 1 . 1 5 5 MET H H 1 8.02883669 0.01401448187 . . . . . . . 5 MET H . 51632 1 15 . 1 . 1 5 5 MET C C 13 178.7357659 0.0333411119 . . . . . . . 5 MET C . 51632 1 16 . 1 . 1 5 5 MET CA C 13 57.37203379 0.07584634579 . . . . . . . 5 MET CA . 51632 1 17 . 1 . 1 5 5 MET CB C 13 31.77975209 . . . . . . . . 5 MET CB . 51632 1 18 . 1 . 1 5 5 MET N N 15 117.7727878 0.06381576897 . . . . . . . 5 MET N . 51632 1 19 . 1 . 1 6 6 LYS H H 1 8.10100374 0.005881059484 . . . . . . . 6 LYS H . 51632 1 20 . 1 . 1 6 6 LYS C C 13 179.0489658 0.01168099577 . . . . . . . 6 LYS C . 51632 1 21 . 1 . 1 6 6 LYS CA C 13 58.79977401 0.05433695886 . . . . . . . 6 LYS CA . 51632 1 22 . 1 . 1 6 6 LYS CB C 13 32.22239314 0.08908020379 . . . . . . . 6 LYS CB . 51632 1 23 . 1 . 1 6 6 LYS N N 15 120.2303627 0.05505901844 . . . . . . . 6 LYS N . 51632 1 24 . 1 . 1 7 7 GLY H H 1 8.236004271 0.00227874219 . . . . . . . 7 GLY H . 51632 1 25 . 1 . 1 7 7 GLY C C 13 174.7237423 0.0004709760947 . . . . . . . 7 GLY C . 51632 1 26 . 1 . 1 7 7 GLY CA C 13 47.02680914 0.07707438527 . . . . . . . 7 GLY CA . 51632 1 27 . 1 . 1 7 7 GLY N N 15 107.737488 0.05387897981 . . . . . . . 7 GLY N . 51632 1 28 . 1 . 1 8 8 LEU H H 1 8.262106153 0.006145966801 . . . . . . . 8 LEU H . 51632 1 29 . 1 . 1 8 8 LEU C C 13 178.4347606 0.01568891192 . . . . . . . 8 LEU C . 51632 1 30 . 1 . 1 8 8 LEU CA C 13 57.77281226 0.05015021953 . . . . . . . 8 LEU CA . 51632 1 31 . 1 . 1 8 8 LEU CB C 13 41.67894206 0.00992019575 . . . . . . . 8 LEU CB . 51632 1 32 . 1 . 1 8 8 LEU N N 15 121.3707132 0.06016550048 . . . . . . . 8 LEU N . 51632 1 33 . 1 . 1 9 9 SER H H 1 8.018815392 0.004093713885 . . . . . . . 9 SER H . 51632 1 34 . 1 . 1 9 9 SER C C 13 176.7410789 0.01012505777 . . . . . . . 9 SER C . 51632 1 35 . 1 . 1 9 9 SER CA C 13 61.68012683 . . . . . . . . 9 SER CA . 51632 1 36 . 1 . 1 9 9 SER CB C 13 62.76062213 . . . . . . . . 9 SER CB . 51632 1 37 . 1 . 1 9 9 SER N N 15 113.3300597 0.01676807575 . . . . . . . 9 SER N . 51632 1 38 . 1 . 1 10 10 LYS H H 1 7.752729369 0.006466776527 . . . . . . . 10 LYS H . 51632 1 39 . 1 . 1 10 10 LYS C C 13 178.6788167 . . . . . . . . 10 LYS C . 51632 1 40 . 1 . 1 10 10 LYS CA C 13 58.263721 . . . . . . . . 10 LYS CA . 51632 1 41 . 1 . 1 10 10 LYS CB C 13 32.16974284 . . . . . . . . 10 LYS CB . 51632 1 42 . 1 . 1 10 10 LYS N N 15 121.453328 0.02689507863 . . . . . . . 10 LYS N . 51632 1 43 . 1 . 1 11 11 ALA H H 1 8.18350465 0.00163717006 . . . . . . . 11 ALA H . 51632 1 44 . 1 . 1 11 11 ALA C C 13 178.62311 0.005223972332 . . . . . . . 11 ALA C . 51632 1 45 . 1 . 1 11 11 ALA CA C 13 54.81517072 0.08431159366 . . . . . . . 11 ALA CA . 51632 1 46 . 1 . 1 11 11 ALA CB C 13 18.33268764 0.009907907866 . . . . . . . 11 ALA CB . 51632 1 47 . 1 . 1 11 11 ALA N N 15 122.0026414 0.01306223157 . . . . . . . 11 ALA N . 51632 1 48 . 1 . 1 12 12 LYS H H 1 8.210726144 0.003038299216 . . . . . . . 12 LYS H . 51632 1 49 . 1 . 1 12 12 LYS C C 13 177.7904402 0.004981014935 . . . . . . . 12 LYS C . 51632 1 50 . 1 . 1 12 12 LYS CA C 13 60.12176282 0.03038538549 . . . . . . . 12 LYS CA . 51632 1 51 . 1 . 1 12 12 LYS CB C 13 32.24478344 0.03456100094 . . . . . . . 12 LYS CB . 51632 1 52 . 1 . 1 12 12 LYS N N 15 117.0718473 0.03244269412 . . . . . . . 12 LYS N . 51632 1 53 . 1 . 1 13 13 GLU H H 1 7.902328208 0.002335574408 . . . . . . . 13 GLU H . 51632 1 54 . 1 . 1 13 13 GLU C C 13 179.5974975 0.006843331396 . . . . . . . 13 GLU C . 51632 1 55 . 1 . 1 13 13 GLU CA C 13 59.10098201 0.06962020824 . . . . . . . 13 GLU CA . 51632 1 56 . 1 . 1 13 13 GLU CB C 13 29.61240419 0.04760501698 . . . . . . . 13 GLU CB . 51632 1 57 . 1 . 1 13 13 GLU N N 15 116.9772472 0.1227904773 . . . . . . . 13 GLU N . 51632 1 58 . 1 . 1 14 14 GLY H H 1 8.230094651 0.004171010488 . . . . . . . 14 GLY H . 51632 1 59 . 1 . 1 14 14 GLY C C 13 175.449038 0.05912049297 . . . . . . . 14 GLY C . 51632 1 60 . 1 . 1 14 14 GLY CA C 13 46.90257606 0.02840068745 . . . . . . . 14 GLY CA . 51632 1 61 . 1 . 1 14 14 GLY N N 15 107.552814 0.04138569637 . . . . . . . 14 GLY N . 51632 1 62 . 1 . 1 15 15 VAL H H 1 8.238329814 0.008459844876 . . . . . . . 15 VAL H . 51632 1 63 . 1 . 1 15 15 VAL C C 13 177.230096 0.0156047546 . . . . . . . 15 VAL C . 51632 1 64 . 1 . 1 15 15 VAL CA C 13 66.51015502 0.08590634317 . . . . . . . 15 VAL CA . 51632 1 65 . 1 . 1 15 15 VAL CB C 13 31.98783743 . . . . . . . . 15 VAL CB . 51632 1 66 . 1 . 1 15 15 VAL N N 15 121.6813881 0.06239711338 . . . . . . . 15 VAL N . 51632 1 67 . 1 . 1 16 16 VAL H H 1 8.006900153 0.001922823392 . . . . . . . 16 VAL H . 51632 1 68 . 1 . 1 16 16 VAL C C 13 178.2146851 0.007558539629 . . . . . . . 16 VAL C . 51632 1 69 . 1 . 1 16 16 VAL CA C 13 66.70064956 0.05842169215 . . . . . . . 16 VAL CA . 51632 1 70 . 1 . 1 16 16 VAL CB C 13 31.64429998 0.05171125126 . . . . . . . 16 VAL CB . 51632 1 71 . 1 . 1 16 16 VAL N N 15 119.4376063 0.008368231125 . . . . . . . 16 VAL N . 51632 1 72 . 1 . 1 17 17 ALA H H 1 7.871567613 0.006023199782 . . . . . . . 17 ALA H . 51632 1 73 . 1 . 1 17 17 ALA C C 13 180.4040893 0.012583003 . . . . . . . 17 ALA C . 51632 1 74 . 1 . 1 17 17 ALA CA C 13 54.75272911 0.02427443461 . . . . . . . 17 ALA CA . 51632 1 75 . 1 . 1 17 17 ALA CB C 13 18.38122913 0.008528108612 . . . . . . . 17 ALA CB . 51632 1 76 . 1 . 1 17 17 ALA N N 15 121.6170635 0.02736121976 . . . . . . . 17 ALA N . 51632 1 77 . 1 . 1 18 18 ALA H H 1 8.113724441 0.003931234679 . . . . . . . 18 ALA H . 51632 1 78 . 1 . 1 18 18 ALA C C 13 179.895045 0.01337738527 . . . . . . . 18 ALA C . 51632 1 79 . 1 . 1 18 18 ALA CA C 13 54.59235829 0.0630614395 . . . . . . . 18 ALA CA . 51632 1 80 . 1 . 1 18 18 ALA CB C 13 18.56150264 0.08777129466 . . . . . . . 18 ALA CB . 51632 1 81 . 1 . 1 18 18 ALA N N 15 120.8760597 0.02144415065 . . . . . . . 18 ALA N . 51632 1 82 . 1 . 1 19 19 ALA H H 1 8.518174798 0.003547765433 . . . . . . . 19 ALA H . 51632 1 83 . 1 . 1 19 19 ALA C C 13 179.170359 0.01188657755 . . . . . . . 19 ALA C . 51632 1 84 . 1 . 1 19 19 ALA CA C 13 55.13566859 0.09310042718 . . . . . . . 19 ALA CA . 51632 1 85 . 1 . 1 19 19 ALA CB C 13 18.46240478 0.0223600216 . . . . . . . 19 ALA CB . 51632 1 86 . 1 . 1 19 19 ALA N N 15 122.4275063 0.01882631997 . . . . . . . 19 ALA N . 51632 1 87 . 1 . 1 20 20 GLU H H 1 8.185913058 0.001544472045 . . . . . . . 20 GLU H . 51632 1 88 . 1 . 1 20 20 GLU C C 13 178.81111 0.005636316224 . . . . . . . 20 GLU C . 51632 1 89 . 1 . 1 20 20 GLU CA C 13 59.21644481 0.0610847734 . . . . . . . 20 GLU CA . 51632 1 90 . 1 . 1 20 20 GLU CB C 13 29.62615099 . . . . . . . . 20 GLU CB . 51632 1 91 . 1 . 1 20 20 GLU N N 15 117.9761093 0.04508265726 . . . . . . . 20 GLU N . 51632 1 92 . 1 . 1 21 21 LYS H H 1 7.903096278 0.003970011209 . . . . . . . 21 LYS H . 51632 1 93 . 1 . 1 21 21 LYS C C 13 178.7001284 0.01556315677 . . . . . . . 21 LYS C . 51632 1 94 . 1 . 1 21 21 LYS CA C 13 58.38165477 0.06830168045 . . . . . . . 21 LYS CA . 51632 1 95 . 1 . 1 21 21 LYS CB C 13 32.63548951 . . . . . . . . 21 LYS CB . 51632 1 96 . 1 . 1 21 21 LYS N N 15 118.5274158 0.04892534617 . . . . . . . 21 LYS N . 51632 1 97 . 1 . 1 22 22 THR H H 1 7.990556335 0.003427660521 . . . . . . . 22 THR H . 51632 1 98 . 1 . 1 22 22 THR C C 13 175.7663459 0.04084194707 . . . . . . . 22 THR C . 51632 1 99 . 1 . 1 22 22 THR CA C 13 65.55457217 0.07944186186 . . . . . . . 22 THR CA . 51632 1 100 . 1 . 1 22 22 THR CB C 13 68.88910321 . . . . . . . . 22 THR CB . 51632 1 101 . 1 . 1 22 22 THR N N 15 114.5159155 0.03829184574 . . . . . . . 22 THR N . 51632 1 102 . 1 . 1 23 23 LYS H H 1 8.171821967 0.006060930218 . . . . . . . 23 LYS H . 51632 1 103 . 1 . 1 23 23 LYS C C 13 177.9039309 0.007650817834 . . . . . . . 23 LYS C . 51632 1 104 . 1 . 1 23 23 LYS CA C 13 59.31923915 0.07183656526 . . . . . . . 23 LYS CA . 51632 1 105 . 1 . 1 23 23 LYS CB C 13 32.34952208 0.009207247873 . . . . . . . 23 LYS CB . 51632 1 106 . 1 . 1 23 23 LYS N N 15 121.1038415 0.02708787788 . . . . . . . 23 LYS N . 51632 1 107 . 1 . 1 24 24 GLN H H 1 7.906392797 0.004565541376 . . . . . . . 24 GLN H . 51632 1 108 . 1 . 1 24 24 GLN C C 13 177.8196731 0.03034184505 . . . . . . . 24 GLN C . 51632 1 109 . 1 . 1 24 24 GLN CA C 13 57.64880388 0.003802529898 . . . . . . . 24 GLN CA . 51632 1 110 . 1 . 1 24 24 GLN CB C 13 29.41165373 . . . . . . . . 24 GLN CB . 51632 1 111 . 1 . 1 24 24 GLN N N 15 117.1147929 0.02732263325 . . . . . . . 24 GLN N . 51632 1 112 . 1 . 1 25 25 GLY H H 1 8.146758417 0.01498299662 . . . . . . . 25 GLY H . 51632 1 113 . 1 . 1 25 25 GLY C C 13 175.7660666 0.004943331792 . . . . . . . 25 GLY C . 51632 1 114 . 1 . 1 25 25 GLY CA C 13 46.55328175 0.03901273371 . . . . . . . 25 GLY CA . 51632 1 115 . 1 . 1 25 25 GLY N N 15 107.8871529 0.08436116089 . . . . . . . 25 GLY N . 51632 1 116 . 1 . 1 26 26 VAL H H 1 8.120229021 0.00541216264 . . . . . . . 26 VAL H . 51632 1 117 . 1 . 1 26 26 VAL C C 13 176.8680889 0.009041920126 . . . . . . . 26 VAL C . 51632 1 118 . 1 . 1 26 26 VAL CA C 13 65.1253974 0.03126019793 . . . . . . . 26 VAL CA . 51632 1 119 . 1 . 1 26 26 VAL CB C 13 32.13331294 . . . . . . . . 26 VAL CB . 51632 1 120 . 1 . 1 26 26 VAL N N 15 120.3194954 0.0517206641 . . . . . . . 26 VAL N . 51632 1 121 . 1 . 1 27 27 ALA H H 1 8.027514571 0.003911753873 . . . . . . . 27 ALA H . 51632 1 122 . 1 . 1 27 27 ALA C C 13 179.7722178 0.01047413863 . . . . . . . 27 ALA C . 51632 1 123 . 1 . 1 27 27 ALA CA C 13 54.65616057 0.002729313593 . . . . . . . 27 ALA CA . 51632 1 124 . 1 . 1 27 27 ALA CB C 13 18.51520268 . . . . . . . . 27 ALA CB . 51632 1 125 . 1 . 1 27 27 ALA N N 15 122.6912278 0.0218086289 . . . . . . . 27 ALA N . 51632 1 126 . 1 . 1 28 28 GLU H H 1 8.019535838 0.004126426152 . . . . . . . 28 GLU H . 51632 1 127 . 1 . 1 28 28 GLU C C 13 177.9259946 0.007654235454 . . . . . . . 28 GLU C . 51632 1 128 . 1 . 1 28 28 GLU CA C 13 57.86806445 0.0183179966 . . . . . . . 28 GLU CA . 51632 1 129 . 1 . 1 28 28 GLU CB C 13 29.73084059 . . . . . . . . 28 GLU CB . 51632 1 130 . 1 . 1 28 28 GLU N N 15 117.5472592 0.02414150284 . . . . . . . 28 GLU N . 51632 1 131 . 1 . 1 29 29 ALA H H 1 7.907743882 0.004893631695 . . . . . . . 29 ALA H . 51632 1 132 . 1 . 1 29 29 ALA C C 13 178.6811947 0.0001779771937 . . . . . . . 29 ALA C . 51632 1 133 . 1 . 1 29 29 ALA CA C 13 53.78910733 0.0655150521 . . . . . . . 29 ALA CA . 51632 1 134 . 1 . 1 29 29 ALA CB C 13 18.86888699 0.03890454917 . . . . . . . 29 ALA CB . 51632 1 135 . 1 . 1 29 29 ALA N N 15 122.6360963 0.01776276691 . . . . . . . 29 ALA N . 51632 1 136 . 1 . 1 30 30 ALA H H 1 8.246316258 0.005340070775 . . . . . . . 30 ALA H . 51632 1 137 . 1 . 1 30 30 ALA C C 13 178.7252905 0.002875320314 . . . . . . . 30 ALA C . 51632 1 138 . 1 . 1 30 30 ALA CA C 13 53.91985979 0.1060947873 . . . . . . . 30 ALA CA . 51632 1 139 . 1 . 1 30 30 ALA CB C 13 18.84242719 0.04209002478 . . . . . . . 30 ALA CB . 51632 1 140 . 1 . 1 30 30 ALA N N 15 121.0542234 0.032619496 . . . . . . . 30 ALA N . 51632 1 141 . 1 . 1 31 31 GLY H H 1 8.133789156 0.003009563815 . . . . . . . 31 GLY H . 51632 1 142 . 1 . 1 31 31 GLY C C 13 175.2237562 0.001456857308 . . . . . . . 31 GLY C . 51632 1 143 . 1 . 1 31 31 GLY CA C 13 46.27817871 0.08308647628 . . . . . . . 31 GLY CA . 51632 1 144 . 1 . 1 31 31 GLY N N 15 106.3577538 0.04880166697 . . . . . . . 31 GLY N . 51632 1 145 . 1 . 1 32 32 LYS H H 1 7.84070126 0.006492911981 . . . . . . . 32 LYS H . 51632 1 146 . 1 . 1 32 32 LYS C C 13 177.393651 0.01467374302 . . . . . . . 32 LYS C . 51632 1 147 . 1 . 1 32 32 LYS CA C 13 56.81802761 0.005015603619 . . . . . . . 32 LYS CA . 51632 1 148 . 1 . 1 32 32 LYS CB C 13 32.99287776 . . . . . . . . 32 LYS CB . 51632 1 149 . 1 . 1 32 32 LYS N N 15 120.0311115 0.02302608085 . . . . . . . 32 LYS N . 51632 1 150 . 1 . 1 33 33 THR H H 1 7.950087721 0.002260893608 . . . . . . . 33 THR H . 51632 1 151 . 1 . 1 33 33 THR C C 13 175.2604296 0.003879419116 . . . . . . . 33 THR C . 51632 1 152 . 1 . 1 33 33 THR CA C 13 62.98623595 0.09501914954 . . . . . . . 33 THR CA . 51632 1 153 . 1 . 1 33 33 THR CB C 13 69.87755416 . . . . . . . . 33 THR CB . 51632 1 154 . 1 . 1 33 33 THR N N 15 113.2773407 0.08474568936 . . . . . . . 33 THR N . 51632 1 155 . 1 . 1 34 34 LYS H H 1 8.298759143 0.01020873588 . . . . . . . 34 LYS H . 51632 1 156 . 1 . 1 34 34 LYS C C 13 177.2447178 0.004864844402 . . . . . . . 34 LYS C . 51632 1 157 . 1 . 1 34 34 LYS CA C 13 59.49097369 0.05634250752 . . . . . . . 34 LYS CA . 51632 1 158 . 1 . 1 34 34 LYS CB C 13 32.31338458 0.03311626087 . . . . . . . 34 LYS CB . 51632 1 159 . 1 . 1 34 34 LYS N N 15 121.8049251 0.04874559388 . . . . . . . 34 LYS N . 51632 1 160 . 1 . 1 35 35 GLU H H 1 8.290158953 0.01148241195 . . . . . . . 35 GLU H . 51632 1 161 . 1 . 1 35 35 GLU C C 13 178.9176308 0.01270320165 . . . . . . . 35 GLU C . 51632 1 162 . 1 . 1 35 35 GLU CA C 13 59.14557093 0.07904562581 . . . . . . . 35 GLU CA . 51632 1 163 . 1 . 1 35 35 GLU CB C 13 29.4841985 0.02254517751 . . . . . . . 35 GLU CB . 51632 1 164 . 1 . 1 35 35 GLU N N 15 117.4557337 0.03672472209 . . . . . . . 35 GLU N . 51632 1 165 . 1 . 1 36 36 GLY H H 1 8.169942487 0.004822901564 . . . . . . . 36 GLY H . 51632 1 166 . 1 . 1 36 36 GLY C C 13 176.2105953 0.0008334917114 . . . . . . . 36 GLY C . 51632 1 167 . 1 . 1 36 36 GLY CA C 13 46.5582972 0.04294345264 . . . . . . . 36 GLY CA . 51632 1 168 . 1 . 1 36 36 GLY N N 15 108.6498044 0.06110103813 . . . . . . . 36 GLY N . 51632 1 169 . 1 . 1 37 37 VAL H H 1 8.145525579 0.001998934354 . . . . . . . 37 VAL H . 51632 1 170 . 1 . 1 37 37 VAL C C 13 177.3357264 0.01041844858 . . . . . . . 37 VAL C . 51632 1 171 . 1 . 1 37 37 VAL CA C 13 66.08879016 0.05355467092 . . . . . . . 37 VAL CA . 51632 1 172 . 1 . 1 37 37 VAL CB C 13 31.62503987 0.07147591535 . . . . . . . 37 VAL CB . 51632 1 173 . 1 . 1 37 37 VAL N N 15 122.0331866 0.01809923766 . . . . . . . 37 VAL N . 51632 1 174 . 1 . 1 38 38 LEU H H 1 8.127484283 0.009080875821 . . . . . . . 38 LEU H . 51632 1 175 . 1 . 1 38 38 LEU C C 13 179.2040262 0.0179947452 . . . . . . . 38 LEU C . 51632 1 176 . 1 . 1 38 38 LEU CA C 13 57.75849152 0.04512499078 . . . . . . . 38 LEU CA . 51632 1 177 . 1 . 1 38 38 LEU CB C 13 40.99404829 0.05042139335 . . . . . . . 38 LEU CB . 51632 1 178 . 1 . 1 38 38 LEU N N 15 119.3225034 0.04141369849 . . . . . . . 38 LEU N . 51632 1 179 . 1 . 1 39 39 ALA H H 1 7.871827975 0.006615311638 . . . . . . . 39 ALA H . 51632 1 180 . 1 . 1 39 39 ALA C C 13 180.0934876 0.008898468441 . . . . . . . 39 ALA C . 51632 1 181 . 1 . 1 39 39 ALA CA C 13 54.59647564 0.06621251431 . . . . . . . 39 ALA CA . 51632 1 182 . 1 . 1 39 39 ALA CB C 13 18.43688897 0.01478957537 . . . . . . . 39 ALA CB . 51632 1 183 . 1 . 1 39 39 ALA N N 15 121.1569801 0.02846493902 . . . . . . . 39 ALA N . 51632 1 184 . 1 . 1 40 40 ALA H H 1 7.84614287 0.004592006701 . . . . . . . 40 ALA H . 51632 1 185 . 1 . 1 40 40 ALA C C 13 179.7333096 0.0193559989 . . . . . . . 40 ALA C . 51632 1 186 . 1 . 1 40 40 ALA CA C 13 54.32489633 0.05682993277 . . . . . . . 40 ALA CA . 51632 1 187 . 1 . 1 40 40 ALA CB C 13 18.5079212 0.001069416617 . . . . . . . 40 ALA CB . 51632 1 188 . 1 . 1 40 40 ALA N N 15 121.1162529 0.04613713646 . . . . . . . 40 ALA N . 51632 1 189 . 1 . 1 41 41 ALA H H 1 8.357923 0.009715209494 . . . . . . . 41 ALA H . 51632 1 190 . 1 . 1 41 41 ALA C C 13 178.597366 0.0126176697 . . . . . . . 41 ALA C . 51632 1 191 . 1 . 1 41 41 ALA CA C 13 54.83894853 0.09711127005 . . . . . . . 41 ALA CA . 51632 1 192 . 1 . 1 41 41 ALA CB C 13 18.44498426 . . . . . . . . 41 ALA CB . 51632 1 193 . 1 . 1 41 41 ALA N N 15 122.1254151 0.0625147457 . . . . . . . 41 ALA N . 51632 1 194 . 1 . 1 42 42 GLU H H 1 8.139902886 0.01440333393 . . . . . . . 42 GLU H . 51632 1 195 . 1 . 1 42 42 GLU C C 13 178.2481817 0.01568375123 . . . . . . . 42 GLU C . 51632 1 196 . 1 . 1 42 42 GLU CA C 13 58.98990473 0.08312924601 . . . . . . . 42 GLU CA . 51632 1 197 . 1 . 1 42 42 GLU CB C 13 29.62536598 . . . . . . . . 42 GLU CB . 51632 1 198 . 1 . 1 42 42 GLU N N 15 118.1495791 0.07784846691 . . . . . . . 42 GLU N . 51632 1 199 . 1 . 1 43 43 LYS H H 1 7.810879102 0.005201393903 . . . . . . . 43 LYS H . 51632 1 200 . 1 . 1 43 43 LYS C C 13 178.3183361 0.04980870883 . . . . . . . 43 LYS C . 51632 1 201 . 1 . 1 43 43 LYS CA C 13 58.03967822 0.01379140964 . . . . . . . 43 LYS CA . 51632 1 202 . 1 . 1 43 43 LYS CB C 13 32.57183196 . . . . . . . . 43 LYS CB . 51632 1 203 . 1 . 1 43 43 LYS N N 15 118.467048 0.06249011128 . . . . . . . 43 LYS N . 51632 1 204 . 1 . 1 44 44 THR H H 1 7.965172965 0.003551586877 . . . . . . . 44 THR H . 51632 1 205 . 1 . 1 44 44 THR C C 13 175.5196392 0.02961968955 . . . . . . . 44 THR C . 51632 1 206 . 1 . 1 44 44 THR CA C 13 64.87652618 0.09352409982 . . . . . . . 44 THR CA . 51632 1 207 . 1 . 1 44 44 THR CB C 13 68.96996894 . . . . . . . . 44 THR CB . 51632 1 208 . 1 . 1 44 44 THR N N 15 114.5861268 0.06998361169 . . . . . . . 44 THR N . 51632 1 209 . 1 . 1 45 45 LYS H H 1 8.246095045 0.005987424602 . . . . . . . 45 LYS H . 51632 1 210 . 1 . 1 45 45 LYS C C 13 177.3192065 . . . . . . . . 45 LYS C . 51632 1 211 . 1 . 1 45 45 LYS CA C 13 59.9869054 0.01152851486 . . . . . . . 45 LYS CA . 51632 1 212 . 1 . 1 45 45 LYS CB C 13 31.6847169 0.0000003372 . . . . . . . 45 LYS CB . 51632 1 213 . 1 . 1 45 45 LYS N N 15 121.7356671 0.01487936257 . . . . . . . 45 LYS N . 51632 1 214 . 1 . 1 46 46 GLU H H 1 8.102663358 0.003877377872 . . . . . . . 46 GLU H . 51632 1 215 . 1 . 1 46 46 GLU C C 13 178.6604774 0.01588676762 . . . . . . . 46 GLU C . 51632 1 216 . 1 . 1 46 46 GLU CA C 13 59.01127071 0.02933865439 . . . . . . . 46 GLU CA . 51632 1 217 . 1 . 1 46 46 GLU CB C 13 29.92222651 . . . . . . . . 46 GLU CB . 51632 1 218 . 1 . 1 46 46 GLU N N 15 117.2754728 0.05317061287 . . . . . . . 46 GLU N . 51632 1 219 . 1 . 1 47 47 GLY H H 1 8.127525017 0.006299703318 . . . . . . . 47 GLY H . 51632 1 220 . 1 . 1 47 47 GLY C C 13 176.2512299 0.009439581884 . . . . . . . 47 GLY C . 51632 1 221 . 1 . 1 47 47 GLY CA C 13 46.6762825 0 . . . . . . . 47 GLY CA . 51632 1 222 . 1 . 1 47 47 GLY N N 15 107.5488282 0.01845148695 . . . . . . . 47 GLY N . 51632 1 223 . 1 . 1 48 48 VAL H H 1 8.204094604 0.00132887571 . . . . . . . 48 VAL H . 51632 1 224 . 1 . 1 48 48 VAL C C 13 177.1857801 0.01326088413 . . . . . . . 48 VAL C . 51632 1 225 . 1 . 1 48 48 VAL CA C 13 66.11289047 0.04969029865 . . . . . . . 48 VAL CA . 51632 1 226 . 1 . 1 48 48 VAL CB C 13 31.60956146 . . . . . . . . 48 VAL CB . 51632 1 227 . 1 . 1 48 48 VAL N N 15 121.6810667 0.005155263272 . . . . . . . 48 VAL N . 51632 1 228 . 1 . 1 49 49 VAL H H 1 8.176761299 0.01710397058 . . . . . . . 49 VAL H . 51632 1 229 . 1 . 1 49 49 VAL C C 13 177.7432433 0.0008992981934 . . . . . . . 49 VAL C . 51632 1 230 . 1 . 1 49 49 VAL CA C 13 66.68843266 . . . . . . . . 49 VAL CA . 51632 1 231 . 1 . 1 49 49 VAL CB C 13 31.6626708 . . . . . . . . 49 VAL CB . 51632 1 232 . 1 . 1 49 49 VAL N N 15 119.070278 0.01621305919 . . . . . . . 49 VAL N . 51632 1 233 . 1 . 1 50 50 HIS H H 1 8.065224823 0.002003685693 . . . . . . . 50 HIS H . 51632 1 234 . 1 . 1 50 50 HIS C C 13 177.7651234 0.07773614543 . . . . . . . 50 HIS C . 51632 1 235 . 1 . 1 50 50 HIS CA C 13 58.82237129 . . . . . . . . 50 HIS CA . 51632 1 236 . 1 . 1 50 50 HIS CB C 13 29.48208064 . . . . . . . . 50 HIS CB . 51632 1 237 . 1 . 1 50 50 HIS N N 15 117.6581482 0.05361496892 . . . . . . . 50 HIS N . 51632 1 238 . 1 . 1 51 51 GLY H H 1 8.376036115 0.01382013228 . . . . . . . 51 GLY H . 51632 1 239 . 1 . 1 51 51 GLY C C 13 175.2751793 . . . . . . . . 51 GLY C . 51632 1 240 . 1 . 1 51 51 GLY CA C 13 47.19928836 0.05239872482 . . . . . . . 51 GLY CA . 51632 1 241 . 1 . 1 51 51 GLY N N 15 109.2639377 0.1085360484 . . . . . . . 51 GLY N . 51632 1 242 . 1 . 1 52 52 VAL H H 1 8.471024017 0.00242738756 . . . . . . . 52 VAL H . 51632 1 243 . 1 . 1 52 52 VAL C C 13 177.010001 0.01887249456 . . . . . . . 52 VAL C . 51632 1 244 . 1 . 1 52 52 VAL CA C 13 66.37249901 0.07115042877 . . . . . . . 52 VAL CA . 51632 1 245 . 1 . 1 52 52 VAL CB C 13 31.60194878 . . . . . . . . 52 VAL CB . 51632 1 246 . 1 . 1 52 52 VAL N N 15 120.9459799 0.01503510488 . . . . . . . 52 VAL N . 51632 1 247 . 1 . 1 53 53 ALA H H 1 8.097233946 0.009629104184 . . . . . . . 53 ALA H . 51632 1 248 . 1 . 1 53 53 ALA C C 13 180.2455285 0.02368913303 . . . . . . . 53 ALA C . 51632 1 249 . 1 . 1 53 53 ALA CA C 13 55.15544639 0.05828446433 . . . . . . . 53 ALA CA . 51632 1 250 . 1 . 1 53 53 ALA CB C 13 18.40196426 0.02878573841 . . . . . . . 53 ALA CB . 51632 1 251 . 1 . 1 53 53 ALA N N 15 121.55798 0.02897863797 . . . . . . . 53 ALA N . 51632 1 252 . 1 . 1 54 54 THR H H 1 7.894168601 0.005918193991 . . . . . . . 54 THR H . 51632 1 253 . 1 . 1 54 54 THR C C 13 176.3809259 0.003128605305 . . . . . . . 54 THR C . 51632 1 254 . 1 . 1 54 54 THR CA C 13 65.96383085 0.04879462719 . . . . . . . 54 THR CA . 51632 1 255 . 1 . 1 54 54 THR CB C 13 68.79811796 . . . . . . . . 54 THR CB . 51632 1 256 . 1 . 1 54 54 THR N N 15 113.9460104 0.06184101564 . . . . . . . 54 THR N . 51632 1 257 . 1 . 1 55 55 VAL H H 1 7.925459663 0.002489088574 . . . . . . . 55 VAL H . 51632 1 258 . 1 . 1 55 55 VAL C C 13 178.4217477 0.009557645588 . . . . . . . 55 VAL C . 51632 1 259 . 1 . 1 55 55 VAL CA C 13 65.98601445 0.05861262898 . . . . . . . 55 VAL CA . 51632 1 260 . 1 . 1 55 55 VAL CB C 13 31.7274477 . . . . . . . . 55 VAL CB . 51632 1 261 . 1 . 1 55 55 VAL N N 15 121.3883641 0.03749579384 . . . . . . . 55 VAL N . 51632 1 262 . 1 . 1 56 56 ALA H H 1 8.695377749 0.008095267545 . . . . . . . 56 ALA H . 51632 1 263 . 1 . 1 56 56 ALA C C 13 178.8314483 0.01405123854 . . . . . . . 56 ALA C . 51632 1 264 . 1 . 1 56 56 ALA CA C 13 55.47024627 0.05837261728 . . . . . . . 56 ALA CA . 51632 1 265 . 1 . 1 56 56 ALA CB C 13 18.48294373 0.03483605629 . . . . . . . 56 ALA CB . 51632 1 266 . 1 . 1 56 56 ALA N N 15 124.8117961 0.05671952367 . . . . . . . 56 ALA N . 51632 1 267 . 1 . 1 57 57 GLU H H 1 7.99014132 0.001123346803 . . . . . . . 57 GLU H . 51632 1 268 . 1 . 1 57 57 GLU C C 13 178.9575935 0.02412019529 . . . . . . . 57 GLU C . 51632 1 269 . 1 . 1 57 57 GLU CA C 13 59.43111149 0.09295104549 . . . . . . . 57 GLU CA . 51632 1 270 . 1 . 1 57 57 GLU CB C 13 29.81402135 . . . . . . . . 57 GLU CB . 51632 1 271 . 1 . 1 57 57 GLU N N 15 117.5746917 0.02414820651 . . . . . . . 57 GLU N . 51632 1 272 . 1 . 1 58 58 LYS H H 1 7.966348171 0.004520452051 . . . . . . . 58 LYS H . 51632 1 273 . 1 . 1 58 58 LYS C C 13 178.7078786 0.01323801952 . . . . . . . 58 LYS C . 51632 1 274 . 1 . 1 58 58 LYS CA C 13 58.39149303 0.03604417908 . . . . . . . 58 LYS CA . 51632 1 275 . 1 . 1 58 58 LYS CB C 13 32.53869446 . . . . . . . . 58 LYS CB . 51632 1 276 . 1 . 1 58 58 LYS N N 15 118.2591068 0.03546858064 . . . . . . . 58 LYS N . 51632 1 277 . 1 . 1 59 59 THR H H 1 8.113657037 0.001669695887 . . . . . . . 59 THR H . 51632 1 278 . 1 . 1 59 59 THR C C 13 176.1078082 0.007309558472 . . . . . . . 59 THR C . 51632 1 279 . 1 . 1 59 59 THR CA C 13 66.02215615 0.03382994163 . . . . . . . 59 THR CA . 51632 1 280 . 1 . 1 59 59 THR CB C 13 68.53583808 . . . . . . . . 59 THR CB . 51632 1 281 . 1 . 1 59 59 THR N N 15 114.4353279 0.01741579983 . . . . . . . 59 THR N . 51632 1 282 . 1 . 1 60 60 LYS H H 1 8.074167666 0.004083234449 . . . . . . . 60 LYS H . 51632 1 283 . 1 . 1 60 60 LYS C C 13 178.3190662 0.0223689633 . . . . . . . 60 LYS C . 51632 1 284 . 1 . 1 60 60 LYS CA C 13 59.84136101 0.03838619533 . . . . . . . 60 LYS CA . 51632 1 285 . 1 . 1 60 60 LYS CB C 13 32.29603984 . . . . . . . . 60 LYS CB . 51632 1 286 . 1 . 1 60 60 LYS N N 15 121.0153905 0.05843632295 . . . . . . . 60 LYS N . 51632 1 287 . 1 . 1 61 61 GLU H H 1 7.899785569 0.01739883091 . . . . . . . 61 GLU H . 51632 1 288 . 1 . 1 61 61 GLU C C 13 177.9467436 0.003045577108 . . . . . . . 61 GLU C . 51632 1 289 . 1 . 1 61 61 GLU CA C 13 58.65647688 0.006756132999 . . . . . . . 61 GLU CA . 51632 1 290 . 1 . 1 61 61 GLU CB C 13 29.86056377 . . . . . . . . 61 GLU CB . 51632 1 291 . 1 . 1 61 61 GLU N N 15 118.0773255 0.06149340573 . . . . . . . 61 GLU N . 51632 1 292 . 1 . 1 62 62 GLN H H 1 7.918315845 0.007421111276 . . . . . . . 62 GLN H . 51632 1 293 . 1 . 1 62 62 GLN C C 13 177.8614293 0.005905869044 . . . . . . . 62 GLN C . 51632 1 294 . 1 . 1 62 62 GLN CA C 13 57.66117078 0.06477990257 . . . . . . . 62 GLN CA . 51632 1 295 . 1 . 1 62 62 GLN CB C 13 28.98511001 0.09018793438 . . . . . . . 62 GLN CB . 51632 1 296 . 1 . 1 62 62 GLN N N 15 117.3311202 0.02748990129 . . . . . . . 62 GLN N . 51632 1 297 . 1 . 1 63 63 VAL H H 1 8.163123757 0.004485336789 . . . . . . . 63 VAL H . 51632 1 298 . 1 . 1 63 63 VAL C C 13 177.0151536 0.01967113893 . . . . . . . 63 VAL C . 51632 1 299 . 1 . 1 63 63 VAL CA C 13 65.0520107 0.04403042485 . . . . . . . 63 VAL CA . 51632 1 300 . 1 . 1 63 63 VAL CB C 13 31.76503042 . . . . . . . . 63 VAL CB . 51632 1 301 . 1 . 1 63 63 VAL N N 15 117.8339942 0.03895405411 . . . . . . . 63 VAL N . 51632 1 302 . 1 . 1 64 64 THR H H 1 7.913074029 0.004591747789 . . . . . . . 64 THR H . 51632 1 303 . 1 . 1 64 64 THR C C 13 175.7459296 0.03754978439 . . . . . . . 64 THR C . 51632 1 304 . 1 . 1 64 64 THR CA C 13 64.32864658 0.0362019954 . . . . . . . 64 THR CA . 51632 1 305 . 1 . 1 64 64 THR CB C 13 69.01998752 . . . . . . . . 64 THR CB . 51632 1 306 . 1 . 1 64 64 THR N N 15 113.2020421 0.03655857029 . . . . . . . 64 THR N . 51632 1 307 . 1 . 1 65 65 ASN H H 1 8.01095427 0.004248413813 . . . . . . . 65 ASN H . 51632 1 308 . 1 . 1 65 65 ASN C C 13 176.4878984 0.01643388251 . . . . . . . 65 ASN C . 51632 1 309 . 1 . 1 65 65 ASN CA C 13 54.60494266 0.04627882735 . . . . . . . 65 ASN CA . 51632 1 310 . 1 . 1 65 65 ASN CB C 13 38.97111294 0.02330195434 . . . . . . . 65 ASN CB . 51632 1 311 . 1 . 1 65 65 ASN N N 15 120.0613336 0.02451643543 . . . . . . . 65 ASN N . 51632 1 312 . 1 . 1 66 66 VAL H H 1 8.010273005 0.00403423708 . . . . . . . 66 VAL H . 51632 1 313 . 1 . 1 66 66 VAL C C 13 177.024323 0.002363732151 . . . . . . . 66 VAL C . 51632 1 314 . 1 . 1 66 66 VAL CA C 13 64.15566026 0.05037933365 . . . . . . . 66 VAL CA . 51632 1 315 . 1 . 1 66 66 VAL CB C 13 32.03284241 . . . . . . . . 66 VAL CB . 51632 1 316 . 1 . 1 66 66 VAL N N 15 118.4423257 0.06469230787 . . . . . . . 66 VAL N . 51632 1 317 . 1 . 1 67 67 GLY H H 1 8.335086931 0.003846071898 . . . . . . . 67 GLY H . 51632 1 318 . 1 . 1 67 67 GLY C C 13 175.1534362 0.009333948412 . . . . . . . 67 GLY C . 51632 1 319 . 1 . 1 67 67 GLY CA C 13 47.05148188 0.06081863855 . . . . . . . 67 GLY CA . 51632 1 320 . 1 . 1 67 67 GLY N N 15 108.6379299 0.06191973239 . . . . . . . 67 GLY N . 51632 1 321 . 1 . 1 68 68 GLY H H 1 8.159436374 0.002438842 . . . . . . . 68 GLY H . 51632 1 322 . 1 . 1 68 68 GLY C C 13 175.7765761 0.003935907144 . . . . . . . 68 GLY C . 51632 1 323 . 1 . 1 68 68 GLY CA C 13 46.72459702 0.09567752083 . . . . . . . 68 GLY CA . 51632 1 324 . 1 . 1 68 68 GLY N N 15 107.7700662 0.05259683352 . . . . . . . 68 GLY N . 51632 1 325 . 1 . 1 69 69 ALA H H 1 7.945903364 0.003386542208 . . . . . . . 69 ALA H . 51632 1 326 . 1 . 1 69 69 ALA C C 13 179.8311052 0.009685541148 . . . . . . . 69 ALA C . 51632 1 327 . 1 . 1 69 69 ALA CA C 13 54.56031923 0.07443727664 . . . . . . . 69 ALA CA . 51632 1 328 . 1 . 1 69 69 ALA CB C 13 18.77950823 0.007504259985 . . . . . . . 69 ALA CB . 51632 1 329 . 1 . 1 69 69 ALA N N 15 124.5005472 0.02517508539 . . . . . . . 69 ALA N . 51632 1 330 . 1 . 1 70 70 VAL H H 1 8.047297887 0.004062589056 . . . . . . . 70 VAL H . 51632 1 331 . 1 . 1 70 70 VAL C C 13 177.3597109 0.01950066433 . . . . . . . 70 VAL C . 51632 1 332 . 1 . 1 70 70 VAL CA C 13 66.18128843 0.01235291905 . . . . . . . 70 VAL CA . 51632 1 333 . 1 . 1 70 70 VAL CB C 13 31.63306893 . . . . . . . . 70 VAL CB . 51632 1 334 . 1 . 1 70 70 VAL N N 15 117.9924623 0.1009597059 . . . . . . . 70 VAL N . 51632 1 335 . 1 . 1 71 71 VAL H H 1 8.016985953 0.004258699952 . . . . . . . 71 VAL H . 51632 1 336 . 1 . 1 71 71 VAL C C 13 178.7271238 0.01910605863 . . . . . . . 71 VAL C . 51632 1 337 . 1 . 1 71 71 VAL CA C 13 66.76801131 0.07619503282 . . . . . . . 71 VAL CA . 51632 1 338 . 1 . 1 71 71 VAL CB C 13 31.64780078 . . . . . . . . 71 VAL CB . 51632 1 339 . 1 . 1 71 71 VAL N N 15 118.7363219 0.02810177523 . . . . . . . 71 VAL N . 51632 1 340 . 1 . 1 72 72 THR H H 1 8.16268147 0.005680608466 . . . . . . . 72 THR H . 51632 1 341 . 1 . 1 72 72 THR C C 13 176.6181898 0.01459788961 . . . . . . . 72 THR C . 51632 1 342 . 1 . 1 72 72 THR CA C 13 66.13583895 0.06404570659 . . . . . . . 72 THR CA . 51632 1 343 . 1 . 1 72 72 THR CB C 13 68.59556073 0.06128271909 . . . . . . . 72 THR CB . 51632 1 344 . 1 . 1 72 72 THR N N 15 116.7402575 0.05205348849 . . . . . . . 72 THR N . 51632 1 345 . 1 . 1 73 73 GLY H H 1 8.244739752 0.004056450214 . . . . . . . 73 GLY H . 51632 1 346 . 1 . 1 73 73 GLY C C 13 175.0278184 0.02413291458 . . . . . . . 73 GLY C . 51632 1 347 . 1 . 1 73 73 GLY CA C 13 47.34513879 0.09519117816 . . . . . . . 73 GLY CA . 51632 1 348 . 1 . 1 73 73 GLY N N 15 110.1706056 0.07524167293 . . . . . . . 73 GLY N . 51632 1 349 . 1 . 1 74 74 VAL H H 1 8.576279184 0.003842496855 . . . . . . . 74 VAL H . 51632 1 350 . 1 . 1 74 74 VAL C C 13 177.5829859 0.009827177518 . . . . . . . 74 VAL C . 51632 1 351 . 1 . 1 74 74 VAL CA C 13 66.42962066 0.08235549895 . . . . . . . 74 VAL CA . 51632 1 352 . 1 . 1 74 74 VAL CB C 13 31.59306631 . . . . . . . . 74 VAL CB . 51632 1 353 . 1 . 1 74 74 VAL N N 15 120.1494957 0.04109872004 . . . . . . . 74 VAL N . 51632 1 354 . 1 . 1 75 75 THR H H 1 8.085342526 0.003572289505 . . . . . . . 75 THR H . 51632 1 355 . 1 . 1 75 75 THR C C 13 176.1063091 0.003200554308 . . . . . . . 75 THR C . 51632 1 356 . 1 . 1 75 75 THR CA C 13 66.51279745 0.1088918685 . . . . . . . 75 THR CA . 51632 1 357 . 1 . 1 75 75 THR CB C 13 68.62777609 . . . . . . . . 75 THR CB . 51632 1 358 . 1 . 1 75 75 THR N N 15 113.7325518 0.04901926898 . . . . . . . 75 THR N . 51632 1 359 . 1 . 1 76 76 ALA H H 1 7.784519439 0.007009857626 . . . . . . . 76 ALA H . 51632 1 360 . 1 . 1 76 76 ALA C C 13 180.5888972 0.02053170182 . . . . . . . 76 ALA C . 51632 1 361 . 1 . 1 76 76 ALA CA C 13 55.09577272 0.07068792849 . . . . . . . 76 ALA CA . 51632 1 362 . 1 . 1 76 76 ALA CB C 13 18.38937907 0.009434156988 . . . . . . . 76 ALA CB . 51632 1 363 . 1 . 1 76 76 ALA N N 15 123.5530967 0.01705335021 . . . . . . . 76 ALA N . 51632 1 364 . 1 . 1 77 77 VAL H H 1 7.833216455 0.003903141829 . . . . . . . 77 VAL H . 51632 1 365 . 1 . 1 77 77 VAL C C 13 178.4156239 0.006858056548 . . . . . . . 77 VAL C . 51632 1 366 . 1 . 1 77 77 VAL CA C 13 65.7831126 0.06640286266 . . . . . . . 77 VAL CA . 51632 1 367 . 1 . 1 77 77 VAL CB C 13 31.86432607 . . . . . . . . 77 VAL CB . 51632 1 368 . 1 . 1 77 77 VAL N N 15 117.3401788 0.05242187124 . . . . . . . 77 VAL N . 51632 1 369 . 1 . 1 78 78 ALA H H 1 8.494232432 0.002820215261 . . . . . . . 78 ALA H . 51632 1 370 . 1 . 1 78 78 ALA C C 13 178.9735669 0.008711982907 . . . . . . . 78 ALA C . 51632 1 371 . 1 . 1 78 78 ALA CA C 13 55.29631071 0.02319079 . . . . . . . 78 ALA CA . 51632 1 372 . 1 . 1 78 78 ALA CB C 13 18.45080767 0.02967794412 . . . . . . . 78 ALA CB . 51632 1 373 . 1 . 1 78 78 ALA N N 15 124.0619742 0.03625299724 . . . . . . . 78 ALA N . 51632 1 374 . 1 . 1 79 79 GLN H H 1 8.13271718 0.005096925668 . . . . . . . 79 GLN H . 51632 1 375 . 1 . 1 79 79 GLN C C 13 177.8922719 0.01165573025 . . . . . . . 79 GLN C . 51632 1 376 . 1 . 1 79 79 GLN CA C 13 58.04816964 0.005299992096 . . . . . . . 79 GLN CA . 51632 1 377 . 1 . 1 79 79 GLN CB C 13 28.55517491 0.0650983849 . . . . . . . 79 GLN CB . 51632 1 378 . 1 . 1 79 79 GLN N N 15 115.5986708 0.03304328604 . . . . . . . 79 GLN N . 51632 1 379 . 1 . 1 80 80 LYS H H 1 7.815889935 0.00510641402 . . . . . . . 80 LYS H . 51632 1 380 . 1 . 1 80 80 LYS C C 13 178.2606534 0.007874001583 . . . . . . . 80 LYS C . 51632 1 381 . 1 . 1 80 80 LYS CA C 13 58.02588681 . . . . . . . . 80 LYS CA . 51632 1 382 . 1 . 1 80 80 LYS CB C 13 32.57183196 . . . . . . . . 80 LYS CB . 51632 1 383 . 1 . 1 80 80 LYS N N 15 118.4250221 0.06609364715 . . . . . . . 80 LYS N . 51632 1 384 . 1 . 1 81 81 THR H H 1 7.990913934 0.003101595372 . . . . . . . 81 THR H . 51632 1 385 . 1 . 1 81 81 THR C C 13 175.713335 0.008759431678 . . . . . . . 81 THR C . 51632 1 386 . 1 . 1 81 81 THR CA C 13 65.19159483 0.05984938071 . . . . . . . 81 THR CA . 51632 1 387 . 1 . 1 81 81 THR CB C 13 68.94142302 0.05399026784 . . . . . . . 81 THR CB . 51632 1 388 . 1 . 1 81 81 THR N N 15 114.5175235 0.0427271889 . . . . . . . 81 THR N . 51632 1 389 . 1 . 1 82 82 VAL H H 1 7.913013948 0.005889541603 . . . . . . . 82 VAL H . 51632 1 390 . 1 . 1 82 82 VAL C C 13 177.4410985 0.01987876857 . . . . . . . 82 VAL C . 51632 1 391 . 1 . 1 82 82 VAL CA C 13 64.76746512 0.06610635762 . . . . . . . 82 VAL CA . 51632 1 392 . 1 . 1 82 82 VAL CB C 13 32.12328961 0.02906390749 . . . . . . . 82 VAL CB . 51632 1 393 . 1 . 1 82 82 VAL N N 15 120.1803639 0.03815717458 . . . . . . . 82 VAL N . 51632 1 394 . 1 . 1 83 83 GLU H H 1 8.030163954 0.002072101337 . . . . . . . 83 GLU H . 51632 1 395 . 1 . 1 83 83 GLU C C 13 178.1341904 0.00233676364 . . . . . . . 83 GLU C . 51632 1 396 . 1 . 1 83 83 GLU CA C 13 58.02245454 0.06574058031 . . . . . . . 83 GLU CA . 51632 1 397 . 1 . 1 83 83 GLU CB C 13 29.87257922 0.0162625576 . . . . . . . 83 GLU CB . 51632 1 398 . 1 . 1 83 83 GLU N N 15 120.8821252 0.01324524746 . . . . . . . 83 GLU N . 51632 1 399 . 1 . 1 84 84 GLY H H 1 8.109494467 0.006588581845 . . . . . . . 84 GLY H . 51632 1 400 . 1 . 1 84 84 GLY C C 13 174.6717683 0.03131013457 . . . . . . . 84 GLY C . 51632 1 401 . 1 . 1 84 84 GLY CA C 13 46.01901966 0.08315649386 . . . . . . . 84 GLY CA . 51632 1 402 . 1 . 1 84 84 GLY N N 15 108.0334797 0.03296795798 . . . . . . . 84 GLY N . 51632 1 403 . 1 . 1 85 85 ALA H H 1 8.185853002 0.00379191037 . . . . . . . 85 ALA H . 51632 1 404 . 1 . 1 85 85 ALA C C 13 178.491119 0.01252977981 . . . . . . . 85 ALA C . 51632 1 405 . 1 . 1 85 85 ALA CA C 13 53.75444587 0.05456650356 . . . . . . . 85 ALA CA . 51632 1 406 . 1 . 1 85 85 ALA CB C 13 18.9871037 0.06557599496 . . . . . . . 85 ALA CB . 51632 1 407 . 1 . 1 85 85 ALA N N 15 123.4798895 0.01397807801 . . . . . . . 85 ALA N . 51632 1 408 . 1 . 1 86 86 GLY H H 1 8.30040009 0.001980606231 . . . . . . . 86 GLY H . 51632 1 409 . 1 . 1 86 86 GLY C C 13 175.2330674 0.01568069024 . . . . . . . 86 GLY C . 51632 1 410 . 1 . 1 86 86 GLY CA C 13 46.29977514 0.04816523901 . . . . . . . 86 GLY CA . 51632 1 411 . 1 . 1 86 86 GLY N N 15 106.2732074 0.04526810445 . . . . . . . 86 GLY N . 51632 1 412 . 1 . 1 87 87 SER H H 1 7.949388132 0.002420365852 . . . . . . . 87 SER H . 51632 1 413 . 1 . 1 87 87 SER C C 13 175.6998738 0.005026954011 . . . . . . . 87 SER C . 51632 1 414 . 1 . 1 87 87 SER CA C 13 59.94083479 0.07642463646 . . . . . . . 87 SER CA . 51632 1 415 . 1 . 1 87 87 SER CB C 13 63.55312983 0.05139247554 . . . . . . . 87 SER CB . 51632 1 416 . 1 . 1 87 87 SER N N 15 115.7190177 0.03973558979 . . . . . . . 87 SER N . 51632 1 417 . 1 . 1 88 88 ILE H H 1 8.045955344 0.003460785332 . . . . . . . 88 ILE H . 51632 1 418 . 1 . 1 88 88 ILE C C 13 177.5298855 0.006765727487 . . . . . . . 88 ILE C . 51632 1 419 . 1 . 1 88 88 ILE CA C 13 63.59117433 0.06696595661 . . . . . . . 88 ILE CA . 51632 1 420 . 1 . 1 88 88 ILE CB C 13 37.65756808 . . . . . . . . 88 ILE CB . 51632 1 421 . 1 . 1 88 88 ILE N N 15 122.1078327 0.05506116767 . . . . . . . 88 ILE N . 51632 1 422 . 1 . 1 89 89 ALA H H 1 8.160106997 0.005493168216 . . . . . . . 89 ALA H . 51632 1 423 . 1 . 1 89 89 ALA C C 13 179.2889822 0.003601480316 . . . . . . . 89 ALA C . 51632 1 424 . 1 . 1 89 89 ALA CA C 13 54.61763267 0.02813319846 . . . . . . . 89 ALA CA . 51632 1 425 . 1 . 1 89 89 ALA CB C 13 18.46339569 . . . . . . . . 89 ALA CB . 51632 1 426 . 1 . 1 89 89 ALA N N 15 123.5914487 0.02014226407 . . . . . . . 89 ALA N . 51632 1 427 . 1 . 1 90 90 ALA H H 1 7.890310727 0.002265754497 . . . . . . . 90 ALA H . 51632 1 428 . 1 . 1 90 90 ALA C C 13 179.1248721 0.001299950099 . . . . . . . 90 ALA C . 51632 1 429 . 1 . 1 90 90 ALA CA C 13 54.01370858 0.02721548164 . . . . . . . 90 ALA CA . 51632 1 430 . 1 . 1 90 90 ALA CB C 13 18.67182395 . . . . . . . . 90 ALA CB . 51632 1 431 . 1 . 1 90 90 ALA N N 15 119.706251 0.01766405027 . . . . . . . 90 ALA N . 51632 1 432 . 1 . 1 91 91 ALA H H 1 7.874339099 0.002863716751 . . . . . . . 91 ALA H . 51632 1 433 . 1 . 1 91 91 ALA C C 13 178.4917985 0.008115164603 . . . . . . . 91 ALA C . 51632 1 434 . 1 . 1 91 91 ALA CA C 13 53.8886673 0.05831006359 . . . . . . . 91 ALA CA . 51632 1 435 . 1 . 1 91 91 ALA CB C 13 19.06764938 0.02203981808 . . . . . . . 91 ALA CB . 51632 1 436 . 1 . 1 91 91 ALA N N 15 120.2173688 0.01136876077 . . . . . . . 91 ALA N . 51632 1 437 . 1 . 1 92 92 THR H H 1 7.769925043 0.003034835338 . . . . . . . 92 THR H . 51632 1 438 . 1 . 1 92 92 THR C C 13 175.7237886 0.007564592049 . . . . . . . 92 THR C . 51632 1 439 . 1 . 1 92 92 THR CA C 13 63.26037701 0.05208231877 . . . . . . . 92 THR CA . 51632 1 440 . 1 . 1 92 92 THR CB C 13 69.78759897 . . . . . . . . 92 THR CB . 51632 1 441 . 1 . 1 92 92 THR N N 15 107.8758577 0.01035796638 . . . . . . . 92 THR N . 51632 1 442 . 1 . 1 93 93 GLY H H 1 7.92749567 0.003455293487 . . . . . . . 93 GLY H . 51632 1 443 . 1 . 1 93 93 GLY C C 13 174.4741135 0.004185937637 . . . . . . . 93 GLY C . 51632 1 444 . 1 . 1 93 93 GLY CA C 13 45.95330097 0.06040411744 . . . . . . . 93 GLY CA . 51632 1 445 . 1 . 1 93 93 GLY N N 15 108.8810698 0.03236519526 . . . . . . . 93 GLY N . 51632 1 446 . 1 . 1 94 94 PHE H H 1 7.789179927 0.001549021338 . . . . . . . 94 PHE H . 51632 1 447 . 1 . 1 94 94 PHE C C 13 175.5229943 0.009299065389 . . . . . . . 94 PHE C . 51632 1 448 . 1 . 1 94 94 PHE CA C 13 58.99825705 0.03884334836 . . . . . . . 94 PHE CA . 51632 1 449 . 1 . 1 94 94 PHE CB C 13 39.76990936 0.03902894508 . . . . . . . 94 PHE CB . 51632 1 450 . 1 . 1 94 94 PHE N N 15 119.3881357 0.009693856572 . . . . . . . 94 PHE N . 51632 1 451 . 1 . 1 95 95 VAL H H 1 7.470566614 0.001805190344 . . . . . . . 95 VAL H . 51632 1 452 . 1 . 1 95 95 VAL C C 13 175.4135885 0.006923906464 . . . . . . . 95 VAL C . 51632 1 453 . 1 . 1 95 95 VAL CA C 13 62.27813819 . . . . . . . . 95 VAL CA . 51632 1 454 . 1 . 1 95 95 VAL CB C 13 32.78764993 0.01333414711 . . . . . . . 95 VAL CB . 51632 1 455 . 1 . 1 95 95 VAL N N 15 118.4429695 0.09302057433 . . . . . . . 95 VAL N . 51632 1 456 . 1 . 1 96 96 LYS H H 1 7.904580332 0.003677124212 . . . . . . . 96 LYS H . 51632 1 457 . 1 . 1 96 96 LYS C C 13 176.7853914 0.004161110875 . . . . . . . 96 LYS C . 51632 1 458 . 1 . 1 96 96 LYS CA C 13 56.27991296 0.04548848837 . . . . . . . 96 LYS CA . 51632 1 459 . 1 . 1 96 96 LYS CB C 13 32.73210626 0.03077948146 . . . . . . . 96 LYS CB . 51632 1 460 . 1 . 1 96 96 LYS N N 15 122.6747646 0.03551570631 . . . . . . . 96 LYS N . 51632 1 461 . 1 . 1 97 97 LYS H H 1 7.986829783 0.002610994012 . . . . . . . 97 LYS H . 51632 1 462 . 1 . 1 97 97 LYS C C 13 176.6441125 0.004400918792 . . . . . . . 97 LYS C . 51632 1 463 . 1 . 1 97 97 LYS CA C 13 57.27150526 0.03724501012 . . . . . . . 97 LYS CA . 51632 1 464 . 1 . 1 97 97 LYS CB C 13 32.77272449 0.02475336594 . . . . . . . 97 LYS CB . 51632 1 465 . 1 . 1 97 97 LYS N N 15 121.3040025 0.02755865042 . . . . . . . 97 LYS N . 51632 1 466 . 1 . 1 98 98 ASP H H 1 8.202516758 0.002796551556 . . . . . . . 98 ASP H . 51632 1 467 . 1 . 1 98 98 ASP C C 13 176.4922425 0.005150014733 . . . . . . . 98 ASP C . 51632 1 468 . 1 . 1 98 98 ASP CA C 13 54.9252128 0.03590194548 . . . . . . . 98 ASP CA . 51632 1 469 . 1 . 1 98 98 ASP CB C 13 40.88873387 0.01008197147 . . . . . . . 98 ASP CB . 51632 1 470 . 1 . 1 98 98 ASP N N 15 119.2511682 0.02139782592 . . . . . . . 98 ASP N . 51632 1 471 . 1 . 1 99 99 GLN H H 1 8.05597223 0.004727181014 . . . . . . . 99 GLN H . 51632 1 472 . 1 . 1 99 99 GLN C C 13 176.0081243 0.02620968076 . . . . . . . 99 GLN C . 51632 1 473 . 1 . 1 99 99 GLN CA C 13 56.03341991 0.09459382401 . . . . . . . 99 GLN CA . 51632 1 474 . 1 . 1 99 99 GLN CB C 13 29.54790294 0.0123167337 . . . . . . . 99 GLN CB . 51632 1 475 . 1 . 1 99 99 GLN N N 15 118.5217554 0.04209041076 . . . . . . . 99 GLN N . 51632 1 476 . 1 . 1 100 100 LEU H H 1 7.919629429 0.001870075006 . . . . . . . 100 LEU H . 51632 1 477 . 1 . 1 100 100 LEU C C 13 177.6062213 0.005318319059 . . . . . . . 100 LEU C . 51632 1 478 . 1 . 1 100 100 LEU CA C 13 55.43069517 0.05205581776 . . . . . . . 100 LEU CA . 51632 1 479 . 1 . 1 100 100 LEU CB C 13 42.37503245 0.07269768571 . . . . . . . 100 LEU CB . 51632 1 480 . 1 . 1 100 100 LEU N N 15 121.1297601 0.03138102962 . . . . . . . 100 LEU N . 51632 1 481 . 1 . 1 101 101 GLY H H 1 8.202009668 0.007756651005 . . . . . . . 101 GLY H . 51632 1 482 . 1 . 1 101 101 GLY C C 13 173.4014667 0.003591901099 . . . . . . . 101 GLY C . 51632 1 483 . 1 . 1 101 101 GLY CA C 13 45.55784461 0.09472628643 . . . . . . . 101 GLY CA . 51632 1 484 . 1 . 1 101 101 GLY N N 15 109.3423563 0.03260069105 . . . . . . . 101 GLY N . 51632 1 485 . 1 . 1 102 102 LYS H H 1 7.607027089 0.002290044443 . . . . . . . 102 LYS H . 51632 1 486 . 1 . 1 102 102 LYS C C 13 181.4069477 . . . . . . . . 102 LYS C . 51632 1 487 . 1 . 1 102 102 LYS CA C 13 57.3415376 0.02812595361 . . . . . . . 102 LYS CA . 51632 1 488 . 1 . 1 102 102 LYS CB C 13 33.71790895 . . . . . . . . 102 LYS CB . 51632 1 489 . 1 . 1 102 102 LYS N N 15 125.5167704 0.0173349323 . . . . . . . 102 LYS N . 51632 1 stop_ save_