data_50996 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50996 _Entry.Title ; SDS-Micelle bound alpha-Synuclein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-29 _Entry.Accession_date 2021-06-29 _Entry.Last_release_date 2021-06-29 _Entry.Original_release_date 2021-06-29 _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 shifts of wildtype alpha-Synuclein bound to SDS based micelles, measured at 323K and pH=5.0.' _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 Thomas Schwarz . C. . 0000-0002-3812-9446 50996 2 Karin Ledolter . . . . 50996 3 Georg Kontaxis . . . . 50996 4 Robert Konrat . . . . 50996 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Dept. or Structural and Computational Biology, University of Vienna' . 50996 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50996 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 399 50996 '15N chemical shifts' 133 50996 '1H chemical shifts' 133 50996 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-04-14 2021-06-29 update BMRB 'update entry citation' 50996 1 . . 2023-04-05 2021-06-29 original author 'original release' 50996 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI 6622 'SNCA synuclein alpha [ Homo sapiens (human) ]' 50996 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50996 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37027427 _Citation.DOI 10.1073/pnas.2201910120 _Citation.Full_citation . _Citation.Title ; High-Resolution Structural Information of Membrane-bound alpha-Synuclein provides Insight into the MoA of the Anti-Parkinson Drug UCB0599 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Nat. Acad. Sci.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences' _Citation.Journal_volume 120 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2201910120 _Citation.Page_last e2201910120 _Citation.Year 2023 _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 Thomas Schwarz T. C. . . 50996 1 2 Andreas Beier A. . . . 50996 1 3 Karin Ledolter K. . . . 50996 1 4 Thomas Gossenreiter T. . . . 50996 1 5 Theresa Hofurthner T. . . . 50996 1 6 Markus Hartl M. . . . 50996 1 7 Terry Baker T. S. . . 50996 1 8 Richard Taylor R. J. . . 50996 1 9 Robert Konrat R. . . . 50996 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'synuclein, asyn, micelle, SDS, oligomer' 50996 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50996 _Assembly.ID 1 _Assembly.Name 'Bound Synucelin' _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 'alpha-Synuclein bound to micelle (SDS)' _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 aSyn 1 $entity_1 . . yes native yes yes . . . 50996 1 2 SDS 2 $entity_SDS . . no native no no . . . 50996 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50996 _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 KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'WT protein expressed without tag, sequence numbering from first expressed residue.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment Wildtype _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P37840 . Alpha-synuclein . . . . . . . . . . . . . . 50996 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50996 1 2 . ASP . 50996 1 3 . VAL . 50996 1 4 . PHE . 50996 1 5 . MET . 50996 1 6 . LYS . 50996 1 7 . GLY . 50996 1 8 . LEU . 50996 1 9 . SER . 50996 1 10 . LYS . 50996 1 11 . ALA . 50996 1 12 . LYS . 50996 1 13 . GLU . 50996 1 14 . GLY . 50996 1 15 . VAL . 50996 1 16 . VAL . 50996 1 17 . ALA . 50996 1 18 . ALA . 50996 1 19 . ALA . 50996 1 20 . GLU . 50996 1 21 . LYS . 50996 1 22 . THR . 50996 1 23 . LYS . 50996 1 24 . GLN . 50996 1 25 . GLY . 50996 1 26 . VAL . 50996 1 27 . ALA . 50996 1 28 . GLU . 50996 1 29 . ALA . 50996 1 30 . ALA . 50996 1 31 . GLY . 50996 1 32 . LYS . 50996 1 33 . THR . 50996 1 34 . LYS . 50996 1 35 . GLU . 50996 1 36 . GLY . 50996 1 37 . VAL . 50996 1 38 . LEU . 50996 1 39 . TYR . 50996 1 40 . VAL . 50996 1 41 . GLY . 50996 1 42 . SER . 50996 1 43 . LYS . 50996 1 44 . THR . 50996 1 45 . LYS . 50996 1 46 . GLU . 50996 1 47 . GLY . 50996 1 48 . VAL . 50996 1 49 . VAL . 50996 1 50 . HIS . 50996 1 51 . GLY . 50996 1 52 . VAL . 50996 1 53 . ALA . 50996 1 54 . THR . 50996 1 55 . VAL . 50996 1 56 . ALA . 50996 1 57 . GLU . 50996 1 58 . LYS . 50996 1 59 . THR . 50996 1 60 . LYS . 50996 1 61 . GLU . 50996 1 62 . GLN . 50996 1 63 . VAL . 50996 1 64 . THR . 50996 1 65 . ASN . 50996 1 66 . VAL . 50996 1 67 . GLY . 50996 1 68 . GLY . 50996 1 69 . ALA . 50996 1 70 . VAL . 50996 1 71 . VAL . 50996 1 72 . THR . 50996 1 73 . GLY . 50996 1 74 . VAL . 50996 1 75 . THR . 50996 1 76 . ALA . 50996 1 77 . VAL . 50996 1 78 . ALA . 50996 1 79 . GLN . 50996 1 80 . LYS . 50996 1 81 . THR . 50996 1 82 . VAL . 50996 1 83 . GLU . 50996 1 84 . GLY . 50996 1 85 . ALA . 50996 1 86 . GLY . 50996 1 87 . SER . 50996 1 88 . ILE . 50996 1 89 . ALA . 50996 1 90 . ALA . 50996 1 91 . ALA . 50996 1 92 . THR . 50996 1 93 . GLY . 50996 1 94 . PHE . 50996 1 95 . VAL . 50996 1 96 . LYS . 50996 1 97 . LYS . 50996 1 98 . ASP . 50996 1 99 . GLN . 50996 1 100 . LEU . 50996 1 101 . GLY . 50996 1 102 . LYS . 50996 1 103 . ASN . 50996 1 104 . GLU . 50996 1 105 . GLU . 50996 1 106 . GLY . 50996 1 107 . ALA . 50996 1 108 . PRO . 50996 1 109 . GLN . 50996 1 110 . GLU . 50996 1 111 . GLY . 50996 1 112 . ILE . 50996 1 113 . LEU . 50996 1 114 . GLU . 50996 1 115 . ASP . 50996 1 116 . MET . 50996 1 117 . PRO . 50996 1 118 . VAL . 50996 1 119 . ASP . 50996 1 120 . PRO . 50996 1 121 . ASP . 50996 1 122 . ASN . 50996 1 123 . GLU . 50996 1 124 . ALA . 50996 1 125 . TYR . 50996 1 126 . GLU . 50996 1 127 . MET . 50996 1 128 . PRO . 50996 1 129 . SER . 50996 1 130 . GLU . 50996 1 131 . GLU . 50996 1 132 . GLY . 50996 1 133 . TYR . 50996 1 134 . GLN . 50996 1 135 . ASP . 50996 1 136 . TYR . 50996 1 137 . GLU . 50996 1 138 . PRO . 50996 1 139 . GLU . 50996 1 140 . ALA . 50996 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 50996 1 . ASP 2 2 50996 1 . VAL 3 3 50996 1 . PHE 4 4 50996 1 . MET 5 5 50996 1 . LYS 6 6 50996 1 . GLY 7 7 50996 1 . LEU 8 8 50996 1 . SER 9 9 50996 1 . LYS 10 10 50996 1 . ALA 11 11 50996 1 . LYS 12 12 50996 1 . GLU 13 13 50996 1 . GLY 14 14 50996 1 . VAL 15 15 50996 1 . VAL 16 16 50996 1 . ALA 17 17 50996 1 . ALA 18 18 50996 1 . ALA 19 19 50996 1 . GLU 20 20 50996 1 . LYS 21 21 50996 1 . THR 22 22 50996 1 . LYS 23 23 50996 1 . GLN 24 24 50996 1 . GLY 25 25 50996 1 . VAL 26 26 50996 1 . ALA 27 27 50996 1 . GLU 28 28 50996 1 . ALA 29 29 50996 1 . ALA 30 30 50996 1 . GLY 31 31 50996 1 . LYS 32 32 50996 1 . THR 33 33 50996 1 . LYS 34 34 50996 1 . GLU 35 35 50996 1 . GLY 36 36 50996 1 . VAL 37 37 50996 1 . LEU 38 38 50996 1 . TYR 39 39 50996 1 . VAL 40 40 50996 1 . GLY 41 41 50996 1 . SER 42 42 50996 1 . LYS 43 43 50996 1 . THR 44 44 50996 1 . LYS 45 45 50996 1 . GLU 46 46 50996 1 . GLY 47 47 50996 1 . VAL 48 48 50996 1 . VAL 49 49 50996 1 . HIS 50 50 50996 1 . GLY 51 51 50996 1 . VAL 52 52 50996 1 . ALA 53 53 50996 1 . THR 54 54 50996 1 . VAL 55 55 50996 1 . ALA 56 56 50996 1 . GLU 57 57 50996 1 . LYS 58 58 50996 1 . THR 59 59 50996 1 . LYS 60 60 50996 1 . GLU 61 61 50996 1 . GLN 62 62 50996 1 . VAL 63 63 50996 1 . THR 64 64 50996 1 . ASN 65 65 50996 1 . VAL 66 66 50996 1 . GLY 67 67 50996 1 . GLY 68 68 50996 1 . ALA 69 69 50996 1 . VAL 70 70 50996 1 . VAL 71 71 50996 1 . THR 72 72 50996 1 . GLY 73 73 50996 1 . VAL 74 74 50996 1 . THR 75 75 50996 1 . ALA 76 76 50996 1 . VAL 77 77 50996 1 . ALA 78 78 50996 1 . GLN 79 79 50996 1 . LYS 80 80 50996 1 . THR 81 81 50996 1 . VAL 82 82 50996 1 . GLU 83 83 50996 1 . GLY 84 84 50996 1 . ALA 85 85 50996 1 . GLY 86 86 50996 1 . SER 87 87 50996 1 . ILE 88 88 50996 1 . ALA 89 89 50996 1 . ALA 90 90 50996 1 . ALA 91 91 50996 1 . THR 92 92 50996 1 . GLY 93 93 50996 1 . PHE 94 94 50996 1 . VAL 95 95 50996 1 . LYS 96 96 50996 1 . LYS 97 97 50996 1 . ASP 98 98 50996 1 . GLN 99 99 50996 1 . LEU 100 100 50996 1 . GLY 101 101 50996 1 . LYS 102 102 50996 1 . ASN 103 103 50996 1 . GLU 104 104 50996 1 . GLU 105 105 50996 1 . GLY 106 106 50996 1 . ALA 107 107 50996 1 . PRO 108 108 50996 1 . GLN 109 109 50996 1 . GLU 110 110 50996 1 . GLY 111 111 50996 1 . ILE 112 112 50996 1 . LEU 113 113 50996 1 . GLU 114 114 50996 1 . ASP 115 115 50996 1 . MET 116 116 50996 1 . PRO 117 117 50996 1 . VAL 118 118 50996 1 . ASP 119 119 50996 1 . PRO 120 120 50996 1 . ASP 121 121 50996 1 . ASN 122 122 50996 1 . GLU 123 123 50996 1 . ALA 124 124 50996 1 . TYR 125 125 50996 1 . GLU 126 126 50996 1 . MET 127 127 50996 1 . PRO 128 128 50996 1 . SER 129 129 50996 1 . GLU 130 130 50996 1 . GLU 131 131 50996 1 . GLY 132 132 50996 1 . TYR 133 133 50996 1 . GLN 134 134 50996 1 . ASP 135 135 50996 1 . TYR 136 136 50996 1 . GLU 137 137 50996 1 . PRO 138 138 50996 1 . GLU 139 139 50996 1 . ALA 140 140 50996 1 stop_ save_ save_entity_SDS _Entity.Sf_category entity _Entity.Sf_framecode entity_SDS _Entity.Entry_ID 50996 _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 50996 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 50996 2 SDS 'Three letter code' 50996 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 50996 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 50996 _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 . . . . . . . . . . . SNCA . 50996 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 50996 _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 . . plasmid . . pET-3d . . . 50996 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 50996 _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 50996 SDS CCCCCCCCCCCCOS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50996 SDS CCCCCCCCCCCCO[S](O)(=O)=O SMILES CACTVS 3.341 50996 SDS CCCCCCCCCCCCO[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.341 50996 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 50996 SDS MOTZDAYCYVMXPC-UHFFFAOYSA-N InChIKey InChI 1.03 50996 SDS O=S(=O)(OCCCCCCCCCCCC)O SMILES ACDLabs 10.04 50996 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 50996 SDS 'dodecyl hydrogen sulfate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50996 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 . 50996 SDS O1S O1S O1S O1S . O . . N 0 . . . 1 N N . . . . 20.781 . 28.371 . 34.320 . -0.749 0.527 -6.964 2 . 50996 SDS O2S O2S O2S O2S . O . . N 0 . . . 1 N N . . . . 22.344 . 29.604 . 32.964 . -0.778 -0.017 -4.681 3 . 50996 SDS O3S O3S O3S O3S . O . . N 0 . . . 1 N N . . . . 23.015 . 28.755 . 35.134 . 0.504 -1.341 -6.299 4 . 50996 SDS O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 22.640 . 27.239 . 33.306 . 1.296 0.717 -5.498 5 . 50996 SDS C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 22.157 . 30.823 . 33.013 . 0.092 0.060 -3.550 6 . 50996 SDS C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 27.995 . 37.240 . 27.789 . -0.201 -0.052 10.215 7 . 50996 SDS C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 27.728 . 37.602 . 29.222 . 0.624 0.035 8.930 8 . 50996 SDS C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 28.843 . 37.091 . 30.122 . -0.307 -0.047 7.719 9 . 50996 SDS C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 28.296 . 37.325 . 31.538 . 0.517 0.040 6.434 10 . 50996 SDS C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 28.593 . 35.991 . 32.241 . -0.413 -0.042 5.223 11 . 50996 SDS C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 27.220 . 35.604 . 32.834 . 0.411 0.045 3.937 12 . 50996 SDS C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 27.043 . 34.103 . 32.611 . -0.520 -0.037 2.727 13 . 50996 SDS C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 25.791 . 33.822 . 31.789 . 0.304 0.050 1.441 14 . 50996 SDS C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 25.258 . 32.423 . 32.069 . -0.626 -0.032 0.230 15 . 50996 SDS C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 23.729 . 32.501 . 32.042 . 0.198 0.055 -1.054 16 . 50996 SDS C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 23.160 . 31.930 . 33.335 . -0.733 -0.027 -2.265 17 . 50996 SDS H3S H3S H3S H3S . H . . N 0 . . . 1 N N . . . . 23.928 . 28.834 . 34.883 . 1.062 -1.272 -7.086 18 . 50996 SDS H1C1 H1C1 H1C1 1H1C . H . . N 0 . . . 0 N N . . . . 21.314 . 30.967 . 33.729 . 0.631 1.007 -3.571 19 . 50996 SDS H1C2 H1C2 H1C2 2H1C . H . . N 0 . . . 0 N N . . . . 21.717 . 31.097 . 32.026 . 0.804 -0.764 -3.582 20 . 50996 SDS H2C1 H2C1 H2C1 1H2C . H . . N 0 . . . 0 N N . . . . 27.178 . 37.614 . 27.129 . 0.462 0.006 11.078 21 . 50996 SDS H2C2 H2C2 H2C2 2H2C . H . . N 0 . . . 0 N N . . . . 28.159 . 36.144 . 27.663 . -0.913 0.772 10.247 22 . 50996 SDS H2C3 H2C3 H2C3 3H2C . H . . N 0 . . . 0 N N . . . . 28.996 . 37.598 . 27.452 . -0.740 -0.999 10.236 23 . 50996 SDS H3C1 H3C1 H3C1 1H3C . H . . N 0 . . . 0 N N . . . . 27.565 . 38.698 . 29.348 . 1.163 0.982 8.909 24 . 50996 SDS H3C2 H3C2 H3C2 2H3C . H . . N 0 . . . 0 N N . . . . 26.728 . 37.244 . 29.559 . 1.336 -0.789 8.898 25 . 50996 SDS H4C1 H4C1 H4C1 1H4C . H . . N 0 . . . 0 N N . . . . 29.159 . 36.042 . 29.916 . -0.847 -0.994 7.740 26 . 50996 SDS H4C2 H4C2 H4C2 2H4C . H . . N 0 . . . 0 N N . . . . 29.840 . 37.552 . 29.930 . -1.019 0.777 7.751 27 . 50996 SDS H5C1 H5C1 H5C1 1H5C . H . . N 0 . . . 0 N N . . . . 28.704 . 38.226 . 32.053 . 1.057 0.987 6.413 28 . 50996 SDS H5C2 H5C2 H5C2 2H5C . H . . N 0 . . . 0 N N . . . . 27.229 . 37.647 . 31.579 . 1.229 -0.784 6.402 29 . 50996 SDS H6C1 H6C1 H6C1 1H6C . H . . N 0 . . . 0 N N . . . . 29.056 . 35.213 . 31.590 . -0.953 -0.989 5.244 30 . 50996 SDS H6C2 H6C2 H6C2 2H6C . H . . N 0 . . . 0 N N . . . . 29.427 . 36.028 . 32.980 . -1.125 0.782 5.255 31 . 50996 SDS H7C1 H7C1 H7C1 1H7C . H . . N 0 . . . 0 N N . . . . 27.104 . 35.905 . 33.901 . 0.950 0.992 3.916 32 . 50996 SDS H7C2 H7C2 H7C2 2H7C . H . . N 0 . . . 0 N N . . . . 26.379 . 36.210 . 32.423 . 1.123 -0.779 3.905 33 . 50996 SDS H8C1 H8C1 H8C1 1H8C . H . . N 0 . . . 0 N N . . . . 27.950 . 33.644 . 32.152 . -1.059 -0.984 2.748 34 . 50996 SDS H8C2 H8C2 H8C2 2H8C . H . . N 0 . . . 0 N N . . . . 27.039 . 33.541 . 33.574 . -1.232 0.787 2.759 35 . 50996 SDS H9C1 H9C1 H9C1 1H9C . H . . N 0 . . . 0 N N . . . . 25.009 . 34.600 . 31.951 . 0.844 0.997 1.420 36 . 50996 SDS H9C2 H9C2 H9C2 2H9C . H . . N 0 . . . 0 N N . . . . 25.969 . 33.985 . 30.700 . 1.016 -0.774 1.409 37 . 50996 SDS H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 25.667 . 31.654 . 31.373 . -1.166 -0.979 0.252 38 . 50996 SDS H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 25.655 . 31.987 . 33.016 . -1.338 0.792 0.262 39 . 50996 SDS H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 23.365 . 33.537 . 31.845 . 0.738 1.002 -1.075 40 . 50996 SDS H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 23.300 . 32.005 . 31.140 . 0.910 -0.769 -1.086 41 . 50996 SDS H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 23.961 . 31.582 . 34.028 . -1.272 -0.974 -2.244 42 . 50996 SDS H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 22.718 . 32.721 . 33.984 . -1.445 0.797 -2.233 43 . 50996 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 . 50996 SDS 2 . SING S O2S N N 2 . 50996 SDS 3 . SING S O3S N N 3 . 50996 SDS 4 . DOUB S O4 N N 4 . 50996 SDS 5 . SING O2S C1 N N 5 . 50996 SDS 6 . SING O3S H3S N N 6 . 50996 SDS 7 . SING C1 C12 N N 7 . 50996 SDS 8 . SING C1 H1C1 N N 8 . 50996 SDS 9 . SING C1 H1C2 N N 9 . 50996 SDS 10 . SING C2 C3 N N 10 . 50996 SDS 11 . SING C2 H2C1 N N 11 . 50996 SDS 12 . SING C2 H2C2 N N 12 . 50996 SDS 13 . SING C2 H2C3 N N 13 . 50996 SDS 14 . SING C3 C4 N N 14 . 50996 SDS 15 . SING C3 H3C1 N N 15 . 50996 SDS 16 . SING C3 H3C2 N N 16 . 50996 SDS 17 . SING C4 C5 N N 17 . 50996 SDS 18 . SING C4 H4C1 N N 18 . 50996 SDS 19 . SING C4 H4C2 N N 19 . 50996 SDS 20 . SING C5 C6 N N 20 . 50996 SDS 21 . SING C5 H5C1 N N 21 . 50996 SDS 22 . SING C5 H5C2 N N 22 . 50996 SDS 23 . SING C6 C7 N N 23 . 50996 SDS 24 . SING C6 H6C1 N N 24 . 50996 SDS 25 . SING C6 H6C2 N N 25 . 50996 SDS 26 . SING C7 C8 N N 26 . 50996 SDS 27 . SING C7 H7C1 N N 27 . 50996 SDS 28 . SING C7 H7C2 N N 28 . 50996 SDS 29 . SING C8 C9 N N 29 . 50996 SDS 30 . SING C8 H8C1 N N 30 . 50996 SDS 31 . SING C8 H8C2 N N 31 . 50996 SDS 32 . SING C9 C10 N N 32 . 50996 SDS 33 . SING C9 H9C1 N N 33 . 50996 SDS 34 . SING C9 H9C2 N N 34 . 50996 SDS 35 . SING C10 C11 N N 35 . 50996 SDS 36 . SING C10 H101 N N 36 . 50996 SDS 37 . SING C10 H102 N N 37 . 50996 SDS 38 . SING C11 C12 N N 38 . 50996 SDS 39 . SING C11 H111 N N 39 . 50996 SDS 40 . SING C11 H112 N N 40 . 50996 SDS 41 . SING C12 H121 N N 41 . 50996 SDS 42 . SING C12 H122 N N 42 . 50996 SDS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50996 _Sample.ID 1 _Sample.Name aSynWT_15N13C _Sample.Type solution _Sample.Sub_type . _Sample.Details 'alpha-Synuclein bound to SDS based micelles' _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 'Bound Synucelin' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 50996 1 2 SDS 'natural abundance' . . . . . . 40 . . mM . . . . 50996 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 50996 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50996 1 5 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 50996 1 6 'sodium azide' 'natural abundance' . . . . . . 100 . . uM . . . . 50996 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 50996 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Fully 15N13C labelled alpha-Synuclein bound to SDS micelles' _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' 50.2 . mM 50996 1 pH 5.5 . pH 50996 1 pressure 1 . atm 50996 1 temperature 323 . K 50996 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50996 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50996 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 50996 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance Neo 600 NMR spectrometer' _NMR_spectrometer.Details 'CAB AV4 600 MHZ BASIC' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 50996 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50996 1 2 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50996 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50996 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50996 1 5 HNCACB no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50996 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 50996 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 50996 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . 50996 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 50996 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 50996 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Micelle-bound aSyn WT backbone shifts' _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 '3D HNCO' . . . 50996 1 2 '3D HN(CA)CO' . . . 50996 1 3 '3D HNCA' . . . 50996 1 4 '3D HN(CO)CA' . . . 50996 1 5 HNCACB . . . 50996 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 . . 50996 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 13 173.595 0.000 . 1 . . . . . 2 ASP C . 50996 1 2 . 1 . 1 2 2 ASP CA C 13 52.406 0.008 . 1 . . . . . 2 ASP CA . 50996 1 3 . 1 . 1 2 2 ASP CB C 13 38.183 0.000 . 1 . . . . . 2 ASP CB . 50996 1 4 . 1 . 1 3 3 VAL H H 1 7.802 0.010 . 1 . . . . . 3 VAL H . 50996 1 5 . 1 . 1 3 3 VAL C C 13 173.551 0.000 . 1 . . . . . 3 VAL C . 50996 1 6 . 1 . 1 3 3 VAL CA C 13 61.659 0.004 . 1 . . . . . 3 VAL CA . 50996 1 7 . 1 . 1 3 3 VAL CB C 13 29.759 0.021 . 1 . . . . . 3 VAL CB . 50996 1 8 . 1 . 1 3 3 VAL N N 15 118.193 0.037 . 1 . . . . . 3 VAL N . 50996 1 9 . 1 . 1 4 4 PHE H H 1 7.736 0.007 . 1 . . . . . 4 PHE H . 50996 1 10 . 1 . 1 4 4 PHE C C 13 174.054 0.002 . 1 . . . . . 4 PHE C . 50996 1 11 . 1 . 1 4 4 PHE CA C 13 56.997 0.009 . 1 . . . . . 4 PHE CA . 50996 1 12 . 1 . 1 4 4 PHE CB C 13 36.272 0.029 . 1 . . . . . 4 PHE CB . 50996 1 13 . 1 . 1 4 4 PHE N N 15 119.380 0.035 . 1 . . . . . 4 PHE N . 50996 1 14 . 1 . 1 5 5 MET H H 1 7.889 0.013 . 1 . . . . . 5 MET H . 50996 1 15 . 1 . 1 5 5 MET C C 13 175.635 0.002 . 1 . . . . . 5 MET C . 50996 1 16 . 1 . 1 5 5 MET CA C 13 54.634 0.002 . 1 . . . . . 5 MET CA . 50996 1 17 . 1 . 1 5 5 MET CB C 13 29.518 0.029 . 1 . . . . . 5 MET CB . 50996 1 18 . 1 . 1 5 5 MET N N 15 118.033 0.048 . 1 . . . . . 5 MET N . 50996 1 19 . 1 . 1 6 6 LYS H H 1 7.981 0.005 . 1 . . . . . 6 LYS H . 50996 1 20 . 1 . 1 6 6 LYS C C 13 176.029 0.000 . 1 . . . . . 6 LYS C . 50996 1 21 . 1 . 1 6 6 LYS CA C 13 55.909 0.007 . 1 . . . . . 6 LYS CA . 50996 1 22 . 1 . 1 6 6 LYS CB C 13 29.858 0.036 . 1 . . . . . 6 LYS CB . 50996 1 23 . 1 . 1 6 6 LYS N N 15 119.838 0.048 . 1 . . . . . 6 LYS N . 50996 1 24 . 1 . 1 7 7 GLY H H 1 8.155 0.012 . 1 . . . . . 7 GLY H . 50996 1 25 . 1 . 1 7 7 GLY C C 13 172.192 0.000 . 1 . . . . . 7 GLY C . 50996 1 26 . 1 . 1 7 7 GLY CA C 13 44.309 0.009 . 1 . . . . . 7 GLY CA . 50996 1 27 . 1 . 1 7 7 GLY N N 15 107.550 0.041 . 1 . . . . . 7 GLY N . 50996 1 28 . 1 . 1 8 8 LEU H H 1 8.110 0.008 . 1 . . . . . 8 LEU H . 50996 1 29 . 1 . 1 8 8 LEU C C 13 175.770 0.006 . 1 . . . . . 8 LEU C . 50996 1 30 . 1 . 1 8 8 LEU CA C 13 54.865 0.014 . 1 . . . . . 8 LEU CA . 50996 1 31 . 1 . 1 8 8 LEU CB C 13 39.261 0.012 . 1 . . . . . 8 LEU CB . 50996 1 32 . 1 . 1 8 8 LEU N N 15 120.978 0.061 . 1 . . . . . 8 LEU N . 50996 1 33 . 1 . 1 9 9 SER H H 1 7.977 0.009 . 1 . . . . . 9 SER H . 50996 1 34 . 1 . 1 9 9 SER C C 13 173.996 0.000 . 1 . . . . . 9 SER C . 50996 1 35 . 1 . 1 9 9 SER CA C 13 58.959 0.009 . 1 . . . . . 9 SER CA . 50996 1 36 . 1 . 1 9 9 SER CB C 13 60.569 0.004 . 1 . . . . . 9 SER CB . 50996 1 37 . 1 . 1 9 9 SER N N 15 113.355 0.044 . 1 . . . . . 9 SER N . 50996 1 38 . 1 . 1 10 10 LYS H H 1 7.714 0.010 . 1 . . . . . 10 LYS H . 50996 1 39 . 1 . 1 10 10 LYS C C 13 175.738 0.003 . 1 . . . . . 10 LYS C . 50996 1 40 . 1 . 1 10 10 LYS CA C 13 55.433 0.015 . 1 . . . . . 10 LYS CA . 50996 1 41 . 1 . 1 10 10 LYS CB C 13 29.725 0.011 . 1 . . . . . 10 LYS CB . 50996 1 42 . 1 . 1 10 10 LYS N N 15 121.205 0.043 . 1 . . . . . 10 LYS N . 50996 1 43 . 1 . 1 11 11 ALA H H 1 8.036 0.009 . 1 . . . . . 11 ALA H . 50996 1 44 . 1 . 1 11 11 ALA C C 13 175.957 0.000 . 1 . . . . . 11 ALA C . 50996 1 45 . 1 . 1 11 11 ALA CA C 13 52.001 0.052 . 1 . . . . . 11 ALA CA . 50996 1 46 . 1 . 1 11 11 ALA CB C 13 16.040 0.019 . 1 . . . . . 11 ALA CB . 50996 1 47 . 1 . 1 11 11 ALA N N 15 121.740 0.066 . 1 . . . . . 11 ALA N . 50996 1 48 . 1 . 1 12 12 LYS H H 1 8.095 0.008 . 1 . . . . . 12 LYS H . 50996 1 49 . 1 . 1 12 12 LYS C C 13 175.148 0.002 . 1 . . . . . 12 LYS C . 50996 1 50 . 1 . 1 12 12 LYS CA C 13 57.318 0.010 . 1 . . . . . 12 LYS CA . 50996 1 51 . 1 . 1 12 12 LYS CB C 13 29.869 0.032 . 1 . . . . . 12 LYS CB . 50996 1 52 . 1 . 1 12 12 LYS N N 15 117.102 0.052 . 1 . . . . . 12 LYS N . 50996 1 53 . 1 . 1 13 13 GLU H H 1 7.896 0.009 . 1 . . . . . 13 GLU H . 50996 1 54 . 1 . 1 13 13 GLU C C 13 176.642 0.006 . 1 . . . . . 13 GLU C . 50996 1 55 . 1 . 1 13 13 GLU CA C 13 56.297 0.015 . 1 . . . . . 13 GLU CA . 50996 1 56 . 1 . 1 13 13 GLU CB C 13 26.393 0.007 . 1 . . . . . 13 GLU CB . 50996 1 57 . 1 . 1 13 13 GLU N N 15 116.746 0.097 . 1 . . . . . 13 GLU N . 50996 1 58 . 1 . 1 14 14 GLY H H 1 8.192 0.007 . 1 . . . . . 14 GLY H . 50996 1 59 . 1 . 1 14 14 GLY C C 13 172.827 0.000 . 1 . . . . . 14 GLY C . 50996 1 60 . 1 . 1 14 14 GLY CA C 13 44.386 0.009 . 1 . . . . . 14 GLY CA . 50996 1 61 . 1 . 1 14 14 GLY N N 15 107.471 0.033 . 1 . . . . . 14 GLY N . 50996 1 62 . 1 . 1 15 15 VAL H H 1 8.122 0.004 . 1 . . . . . 15 VAL H . 50996 1 63 . 1 . 1 15 15 VAL C C 13 174.639 0.001 . 1 . . . . . 15 VAL C . 50996 1 64 . 1 . 1 15 15 VAL CA C 13 63.900 0.005 . 1 . . . . . 15 VAL CA . 50996 1 65 . 1 . 1 15 15 VAL CB C 13 29.039 0.000 . 1 . . . . . 15 VAL CB . 50996 1 66 . 1 . 1 15 15 VAL N N 15 121.226 0.051 . 1 . . . . . 15 VAL N . 50996 1 67 . 1 . 1 16 16 VAL H H 1 7.903 0.006 . 1 . . . . . 16 VAL H . 50996 1 68 . 1 . 1 16 16 VAL C C 13 175.522 0.004 . 1 . . . . . 16 VAL C . 50996 1 69 . 1 . 1 16 16 VAL CA C 13 64.265 0.022 . 1 . . . . . 16 VAL CA . 50996 1 70 . 1 . 1 16 16 VAL CB C 13 28.949 0.033 . 1 . . . . . 16 VAL CB . 50996 1 71 . 1 . 1 16 16 VAL N N 15 119.487 0.070 . 1 . . . . . 16 VAL N . 50996 1 72 . 1 . 1 17 17 ALA H H 1 7.855 0.006 . 1 . . . . . 17 ALA H . 50996 1 73 . 1 . 1 17 17 ALA C C 13 177.927 0.001 . 1 . . . . . 17 ALA C . 50996 1 74 . 1 . 1 17 17 ALA CA C 13 52.280 0.009 . 1 . . . . . 17 ALA CA . 50996 1 75 . 1 . 1 17 17 ALA CB C 13 15.791 0.000 . 1 . . . . . 17 ALA CB . 50996 1 76 . 1 . 1 17 17 ALA N N 15 121.396 0.069 . 1 . . . . . 17 ALA N . 50996 1 77 . 1 . 1 18 18 ALA H H 1 8.065 0.008 . 1 . . . . . 18 ALA H . 50996 1 78 . 1 . 1 18 18 ALA C C 13 177.452 0.001 . 1 . . . . . 18 ALA C . 50996 1 79 . 1 . 1 18 18 ALA CA C 13 52.169 0.009 . 1 . . . . . 18 ALA CA . 50996 1 80 . 1 . 1 18 18 ALA CB C 13 15.972 0.000 . 1 . . . . . 18 ALA CB . 50996 1 81 . 1 . 1 18 18 ALA N N 15 120.511 0.060 . 1 . . . . . 18 ALA N . 50996 1 82 . 1 . 1 19 19 ALA H H 1 8.495 0.008 . 1 . . . . . 19 ALA H . 50996 1 83 . 1 . 1 19 19 ALA C C 13 176.762 0.001 . 1 . . . . . 19 ALA C . 50996 1 84 . 1 . 1 19 19 ALA CA C 13 52.732 0.092 . 1 . . . . . 19 ALA CA . 50996 1 85 . 1 . 1 19 19 ALA CB C 13 16.005 0.009 . 1 . . . . . 19 ALA CB . 50996 1 86 . 1 . 1 19 19 ALA N N 15 122.280 0.042 . 1 . . . . . 19 ALA N . 50996 1 87 . 1 . 1 20 20 GLU H H 1 8.196 0.008 . 1 . . . . . 20 GLU H . 50996 1 88 . 1 . 1 20 20 GLU C C 13 176.133 0.001 . 1 . . . . . 20 GLU C . 50996 1 89 . 1 . 1 20 20 GLU CA C 13 56.318 0.029 . 1 . . . . . 20 GLU CA . 50996 1 90 . 1 . 1 20 20 GLU CB C 13 26.142 0.000 . 1 . . . . . 20 GLU CB . 50996 1 91 . 1 . 1 20 20 GLU N N 15 117.092 0.152 . 1 . . . . . 20 GLU N . 50996 1 92 . 1 . 1 21 21 LYS H H 1 7.908 0.008 . 1 . . . . . 21 LYS H . 50996 1 93 . 1 . 1 21 21 LYS C C 13 176.121 0.003 . 1 . . . . . 21 LYS C . 50996 1 94 . 1 . 1 21 21 LYS CA C 13 55.972 0.039 . 1 . . . . . 21 LYS CA . 50996 1 95 . 1 . 1 21 21 LYS CB C 13 30.063 0.001 . 1 . . . . . 21 LYS CB . 50996 1 96 . 1 . 1 21 21 LYS N N 15 118.720 0.039 . 1 . . . . . 21 LYS N . 50996 1 97 . 1 . 1 22 22 THR H H 1 7.942 0.008 . 1 . . . . . 22 THR H . 50996 1 98 . 1 . 1 22 22 THR C C 13 173.337 0.006 . 1 . . . . . 22 THR C . 50996 1 99 . 1 . 1 22 22 THR CA C 13 63.054 0.007 . 1 . . . . . 22 THR CA . 50996 1 100 . 1 . 1 22 22 THR CB C 13 66.472 0.038 . 1 . . . . . 22 THR CB . 50996 1 101 . 1 . 1 22 22 THR N N 15 114.432 0.032 . 1 . . . . . 22 THR N . 50996 1 102 . 1 . 1 23 23 LYS H H 1 8.090 0.005 . 1 . . . . . 23 LYS H . 50996 1 103 . 1 . 1 23 23 LYS C C 13 175.372 0.000 . 1 . . . . . 23 LYS C . 50996 1 104 . 1 . 1 23 23 LYS CA C 13 56.865 0.002 . 1 . . . . . 23 LYS CA . 50996 1 105 . 1 . 1 23 23 LYS CB C 13 29.844 0.022 . 1 . . . . . 23 LYS CB . 50996 1 106 . 1 . 1 23 23 LYS N N 15 121.029 0.038 . 1 . . . . . 23 LYS N . 50996 1 107 . 1 . 1 24 24 GLN H H 1 7.885 0.009 . 1 . . . . . 24 GLN H . 50996 1 108 . 1 . 1 24 24 GLN C C 13 175.316 0.003 . 1 . . . . . 24 GLN C . 50996 1 109 . 1 . 1 24 24 GLN CA C 13 55.319 0.002 . 1 . . . . . 24 GLN CA . 50996 1 110 . 1 . 1 24 24 GLN CB C 13 26.121 0.029 . 1 . . . . . 24 GLN CB . 50996 1 111 . 1 . 1 24 24 GLN N N 15 117.242 0.063 . 1 . . . . . 24 GLN N . 50996 1 112 . 1 . 1 25 25 GLY H H 1 8.119 0.008 . 1 . . . . . 25 GLY H . 50996 1 113 . 1 . 1 25 25 GLY C C 13 173.067 0.004 . 1 . . . . . 25 GLY C . 50996 1 114 . 1 . 1 25 25 GLY CA C 13 44.121 0.037 . 1 . . . . . 25 GLY CA . 50996 1 115 . 1 . 1 25 25 GLY N N 15 107.912 0.044 . 1 . . . . . 25 GLY N . 50996 1 116 . 1 . 1 26 26 VAL H H 1 8.102 0.006 . 1 . . . . . 26 VAL H . 50996 1 117 . 1 . 1 26 26 VAL C C 13 174.411 0.000 . 1 . . . . . 26 VAL C . 50996 1 118 . 1 . 1 26 26 VAL CA C 13 62.723 0.002 . 1 . . . . . 26 VAL CA . 50996 1 119 . 1 . 1 26 26 VAL CB C 13 29.257 0.046 . 1 . . . . . 26 VAL CB . 50996 1 120 . 1 . 1 26 26 VAL N N 15 120.231 0.028 . 1 . . . . . 26 VAL N . 50996 1 121 . 1 . 1 27 27 ALA H H 1 7.976 0.009 . 1 . . . . . 27 ALA H . 50996 1 122 . 1 . 1 27 27 ALA C C 13 177.407 0.003 . 1 . . . . . 27 ALA C . 50996 1 123 . 1 . 1 27 27 ALA CA C 13 52.158 0.007 . 1 . . . . . 27 ALA CA . 50996 1 124 . 1 . 1 27 27 ALA CB C 13 16.000 0.012 . 1 . . . . . 27 ALA CB . 50996 1 125 . 1 . 1 27 27 ALA N N 15 122.421 0.083 . 1 . . . . . 27 ALA N . 50996 1 126 . 1 . 1 28 28 GLU H H 1 7.968 0.012 . 1 . . . . . 28 GLU H . 50996 1 127 . 1 . 1 28 28 GLU C C 13 175.260 0.000 . 1 . . . . . 28 GLU C . 50996 1 128 . 1 . 1 28 28 GLU CA C 13 55.238 0.006 . 1 . . . . . 28 GLU CA . 50996 1 129 . 1 . 1 28 28 GLU CB C 13 26.498 0.050 . 1 . . . . . 28 GLU CB . 50996 1 130 . 1 . 1 28 28 GLU N N 15 117.219 0.089 . 1 . . . . . 28 GLU N . 50996 1 131 . 1 . 1 29 29 ALA H H 1 7.918 0.007 . 1 . . . . . 29 ALA H . 50996 1 132 . 1 . 1 29 29 ALA C C 13 176.177 0.001 . 1 . . . . . 29 ALA C . 50996 1 133 . 1 . 1 29 29 ALA CA C 13 51.331 0.013 . 1 . . . . . 29 ALA CA . 50996 1 134 . 1 . 1 29 29 ALA CB C 13 16.361 0.020 . 1 . . . . . 29 ALA CB . 50996 1 135 . 1 . 1 29 29 ALA N N 15 122.422 0.058 . 1 . . . . . 29 ALA N . 50996 1 136 . 1 . 1 30 30 ALA H H 1 8.211 0.007 . 1 . . . . . 30 ALA H . 50996 1 137 . 1 . 1 30 30 ALA C C 13 176.449 0.001 . 1 . . . . . 30 ALA C . 50996 1 138 . 1 . 1 30 30 ALA CA C 13 51.550 0.006 . 1 . . . . . 30 ALA CA . 50996 1 139 . 1 . 1 30 30 ALA CB C 13 16.188 0.032 . 1 . . . . . 30 ALA CB . 50996 1 140 . 1 . 1 30 30 ALA N N 15 120.799 0.045 . 1 . . . . . 30 ALA N . 50996 1 141 . 1 . 1 31 31 GLY H H 1 8.076 0.007 . 1 . . . . . 31 GLY H . 50996 1 142 . 1 . 1 31 31 GLY C C 13 172.842 0.003 . 1 . . . . . 31 GLY C . 50996 1 143 . 1 . 1 31 31 GLY CA C 13 43.852 0.001 . 1 . . . . . 31 GLY CA . 50996 1 144 . 1 . 1 31 31 GLY N N 15 106.097 0.044 . 1 . . . . . 31 GLY N . 50996 1 145 . 1 . 1 32 32 LYS H H 1 7.842 0.004 . 1 . . . . . 32 LYS H . 50996 1 146 . 1 . 1 32 32 LYS C C 13 175.011 0.002 . 1 . . . . . 32 LYS C . 50996 1 147 . 1 . 1 32 32 LYS CA C 13 54.690 0.043 . 1 . . . . . 32 LYS CA . 50996 1 148 . 1 . 1 32 32 LYS CB C 13 30.369 0.020 . 1 . . . . . 32 LYS CB . 50996 1 149 . 1 . 1 32 32 LYS N N 15 119.894 0.021 . 1 . . . . . 32 LYS N . 50996 1 150 . 1 . 1 33 33 THR H H 1 7.880 0.010 . 1 . . . . . 33 THR H . 50996 1 151 . 1 . 1 33 33 THR C C 13 172.956 0.005 . 1 . . . . . 33 THR C . 50996 1 152 . 1 . 1 33 33 THR CA C 13 61.384 0.004 . 1 . . . . . 33 THR CA . 50996 1 153 . 1 . 1 33 33 THR CB C 13 66.928 0.046 . 1 . . . . . 33 THR CB . 50996 1 154 . 1 . 1 33 33 THR N N 15 113.367 0.066 . 1 . . . . . 33 THR N . 50996 1 155 . 1 . 1 34 34 LYS H H 1 8.026 0.010 . 1 . . . . . 34 LYS H . 50996 1 156 . 1 . 1 34 34 LYS C C 13 174.649 0.001 . 1 . . . . . 34 LYS C . 50996 1 157 . 1 . 1 34 34 LYS CA C 13 55.688 0.001 . 1 . . . . . 34 LYS CA . 50996 1 158 . 1 . 1 34 34 LYS CB C 13 29.904 0.023 . 1 . . . . . 34 LYS CB . 50996 1 159 . 1 . 1 34 34 LYS N N 15 121.205 0.093 . 1 . . . . . 34 LYS N . 50996 1 160 . 1 . 1 35 35 GLU H H 1 7.991 0.019 . 1 . . . . . 35 GLU H . 50996 1 161 . 1 . 1 35 35 GLU C C 13 175.252 0.001 . 1 . . . . . 35 GLU C . 50996 1 162 . 1 . 1 35 35 GLU CA C 13 55.211 0.006 . 1 . . . . . 35 GLU CA . 50996 1 163 . 1 . 1 35 35 GLU CB C 13 26.741 0.034 . 1 . . . . . 35 GLU CB . 50996 1 164 . 1 . 1 35 35 GLU N N 15 118.037 0.123 . 1 . . . . . 35 GLU N . 50996 1 165 . 1 . 1 36 36 GLY H H 1 8.123 0.006 . 1 . . . . . 36 GLY H . 50996 1 166 . 1 . 1 36 36 GLY C C 13 172.094 0.004 . 1 . . . . . 36 GLY C . 50996 1 167 . 1 . 1 36 36 GLY CA C 13 43.952 0.006 . 1 . . . . . 36 GLY CA . 50996 1 168 . 1 . 1 36 36 GLY N N 15 108.208 0.072 . 1 . . . . . 36 GLY N . 50996 1 169 . 1 . 1 37 37 VAL H H 1 7.843 0.008 . 1 . . . . . 37 VAL H . 50996 1 170 . 1 . 1 37 37 VAL C C 13 174.016 0.009 . 1 . . . . . 37 VAL C . 50996 1 171 . 1 . 1 37 37 VAL CA C 13 61.716 0.010 . 1 . . . . . 37 VAL CA . 50996 1 172 . 1 . 1 37 37 VAL CB C 13 29.760 0.069 . 1 . . . . . 37 VAL CB . 50996 1 173 . 1 . 1 37 37 VAL N N 15 118.955 0.035 . 1 . . . . . 37 VAL N . 50996 1 174 . 1 . 1 38 38 LEU H H 1 7.888 0.012 . 1 . . . . . 38 LEU H . 50996 1 175 . 1 . 1 38 38 LEU C C 13 175.158 0.006 . 1 . . . . . 38 LEU C . 50996 1 176 . 1 . 1 38 38 LEU CA C 13 53.824 0.003 . 1 . . . . . 38 LEU CA . 50996 1 177 . 1 . 1 38 38 LEU CB C 13 39.502 0.061 . 1 . . . . . 38 LEU CB . 50996 1 178 . 1 . 1 38 38 LEU N N 15 120.971 0.081 . 1 . . . . . 38 LEU N . 50996 1 179 . 1 . 1 39 39 TYR H H 1 7.878 0.009 . 1 . . . . . 39 TYR H . 50996 1 180 . 1 . 1 39 39 TYR C C 13 174.252 0.006 . 1 . . . . . 39 TYR C . 50996 1 181 . 1 . 1 39 39 TYR CA C 13 56.765 0.005 . 1 . . . . . 39 TYR CA . 50996 1 182 . 1 . 1 39 39 TYR CB C 13 36.358 0.034 . 1 . . . . . 39 TYR CB . 50996 1 183 . 1 . 1 39 39 TYR N N 15 119.811 0.059 . 1 . . . . . 39 TYR N . 50996 1 184 . 1 . 1 40 40 VAL H H 1 7.919 0.010 . 1 . . . . . 40 VAL H . 50996 1 185 . 1 . 1 40 40 VAL C C 13 174.783 0.005 . 1 . . . . . 40 VAL C . 50996 1 186 . 1 . 1 40 40 VAL CA C 13 61.445 0.003 . 1 . . . . . 40 VAL CA . 50996 1 187 . 1 . 1 40 40 VAL CB C 13 29.366 0.000 . 1 . . . . . 40 VAL CB . 50996 1 188 . 1 . 1 40 40 VAL N N 15 119.498 0.034 . 1 . . . . . 40 VAL N . 50996 1 189 . 1 . 1 41 41 GLY H H 1 8.017 0.019 . 1 . . . . . 41 GLY H . 50996 1 190 . 1 . 1 41 41 GLY C C 13 172.099 0.001 . 1 . . . . . 41 GLY C . 50996 1 191 . 1 . 1 41 41 GLY CA C 13 43.935 0.002 . 1 . . . . . 41 GLY CA . 50996 1 192 . 1 . 1 41 41 GLY N N 15 109.154 0.104 . 1 . . . . . 41 GLY N . 50996 1 193 . 1 . 1 42 42 SER H H 1 8.027 0.013 . 1 . . . . . 42 SER H . 50996 1 194 . 1 . 1 42 42 SER C C 13 172.849 0.000 . 1 . . . . . 42 SER C . 50996 1 195 . 1 . 1 42 42 SER CA C 13 57.286 0.004 . 1 . . . . . 42 SER CA . 50996 1 196 . 1 . 1 42 42 SER CB C 13 61.167 0.016 . 1 . . . . . 42 SER CB . 50996 1 197 . 1 . 1 42 42 SER N N 15 115.357 0.082 . 1 . . . . . 42 SER N . 50996 1 198 . 1 . 1 43 43 LYS H H 1 7.864 0.014 . 1 . . . . . 43 LYS H . 50996 1 199 . 1 . 1 43 43 LYS C C 13 174.472 0.005 . 1 . . . . . 43 LYS C . 50996 1 200 . 1 . 1 43 43 LYS CA C 13 54.026 0.008 . 1 . . . . . 43 LYS CA . 50996 1 201 . 1 . 1 43 43 LYS CB C 13 30.155 0.040 . 1 . . . . . 43 LYS CB . 50996 1 202 . 1 . 1 43 43 LYS N N 15 121.346 0.027 . 1 . . . . . 43 LYS N . 50996 1 203 . 1 . 1 44 44 THR H H 1 7.811 0.011 . 1 . . . . . 44 THR H . 50996 1 204 . 1 . 1 44 44 THR C C 13 172.682 0.002 . 1 . . . . . 44 THR C . 50996 1 205 . 1 . 1 44 44 THR CA C 13 59.697 0.008 . 1 . . . . . 44 THR CA . 50996 1 206 . 1 . 1 44 44 THR CB C 13 68.079 0.028 . 1 . . . . . 44 THR CB . 50996 1 207 . 1 . 1 44 44 THR N N 15 111.577 0.140 . 1 . . . . . 44 THR N . 50996 1 208 . 1 . 1 45 45 LYS H H 1 8.189 0.005 . 1 . . . . . 45 LYS H . 50996 1 209 . 1 . 1 45 45 LYS C C 13 174.793 0.001 . 1 . . . . . 45 LYS C . 50996 1 210 . 1 . 1 45 45 LYS CA C 13 56.973 0.015 . 1 . . . . . 45 LYS CA . 50996 1 211 . 1 . 1 45 45 LYS CB C 13 29.958 0.031 . 1 . . . . . 45 LYS CB . 50996 1 212 . 1 . 1 45 45 LYS N N 15 121.460 0.037 . 1 . . . . . 45 LYS N . 50996 1 213 . 1 . 1 46 46 GLU H H 1 8.248 0.008 . 1 . . . . . 46 GLU H . 50996 1 214 . 1 . 1 46 46 GLU C C 13 175.836 0.002 . 1 . . . . . 46 GLU C . 50996 1 215 . 1 . 1 46 46 GLU CA C 13 56.146 0.000 . 1 . . . . . 46 GLU CA . 50996 1 216 . 1 . 1 46 46 GLU CB C 13 26.648 0.009 . 1 . . . . . 46 GLU CB . 50996 1 217 . 1 . 1 46 46 GLU N N 15 117.281 0.094 . 1 . . . . . 46 GLU N . 50996 1 218 . 1 . 1 47 47 GLY H H 1 8.088 0.007 . 1 . . . . . 47 GLY H . 50996 1 219 . 1 . 1 47 47 GLY C C 13 173.830 0.004 . 1 . . . . . 47 GLY C . 50996 1 220 . 1 . 1 47 47 GLY CA C 13 44.183 0.009 . 1 . . . . . 47 GLY CA . 50996 1 221 . 1 . 1 47 47 GLY N N 15 108.173 0.041 . 1 . . . . . 47 GLY N . 50996 1 222 . 1 . 1 48 48 VAL H H 1 8.059 0.008 . 1 . . . . . 48 VAL H . 50996 1 223 . 1 . 1 48 48 VAL C C 13 174.743 0.005 . 1 . . . . . 48 VAL C . 50996 1 224 . 1 . 1 48 48 VAL CA C 13 63.649 0.005 . 1 . . . . . 48 VAL CA . 50996 1 225 . 1 . 1 48 48 VAL CB C 13 29.489 0.000 . 1 . . . . . 48 VAL CB . 50996 1 226 . 1 . 1 48 48 VAL N N 15 121.528 0.024 . 1 . . . . . 48 VAL N . 50996 1 227 . 1 . 1 49 49 VAL H H 1 8.104 0.009 . 1 . . . . . 49 VAL H . 50996 1 228 . 1 . 1 49 49 VAL C C 13 174.986 0.001 . 1 . . . . . 49 VAL C . 50996 1 229 . 1 . 1 49 49 VAL CA C 13 64.136 0.004 . 1 . . . . . 49 VAL CA . 50996 1 230 . 1 . 1 49 49 VAL CB C 13 29.261 0.000 . 1 . . . . . 49 VAL CB . 50996 1 231 . 1 . 1 49 49 VAL N N 15 118.883 0.049 . 1 . . . . . 49 VAL N . 50996 1 232 . 1 . 1 50 50 HIS H H 1 8.110 0.007 . 1 . . . . . 50 HIS H . 50996 1 233 . 1 . 1 50 50 HIS C C 13 174.863 0.003 . 1 . . . . . 50 HIS C . 50996 1 234 . 1 . 1 50 50 HIS CA C 13 55.692 0.026 . 1 . . . . . 50 HIS CA . 50996 1 235 . 1 . 1 50 50 HIS CB C 13 25.670 0.029 . 1 . . . . . 50 HIS CB . 50996 1 236 . 1 . 1 50 50 HIS N N 15 116.689 0.079 . 1 . . . . . 50 HIS N . 50996 1 237 . 1 . 1 51 51 GLY H H 1 8.360 0.007 . 1 . . . . . 51 GLY H . 50996 1 238 . 1 . 1 51 51 GLY C C 13 172.681 0.003 . 1 . . . . . 51 GLY C . 50996 1 239 . 1 . 1 51 51 GLY CA C 13 44.852 0.001 . 1 . . . . . 51 GLY CA . 50996 1 240 . 1 . 1 51 51 GLY N N 15 109.414 0.028 . 1 . . . . . 51 GLY N . 50996 1 241 . 1 . 1 52 52 VAL H H 1 8.389 0.006 . 1 . . . . . 52 VAL H . 50996 1 242 . 1 . 1 52 52 VAL C C 13 174.606 0.000 . 1 . . . . . 52 VAL C . 50996 1 243 . 1 . 1 52 52 VAL CA C 13 63.893 0.000 . 1 . . . . . 52 VAL CA . 50996 1 244 . 1 . 1 52 52 VAL CB C 13 28.938 0.030 . 1 . . . . . 52 VAL CB . 50996 1 245 . 1 . 1 52 52 VAL N N 15 121.001 0.033 . 1 . . . . . 52 VAL N . 50996 1 246 . 1 . 1 53 53 ALA H H 1 8.140 0.002 . 1 . . . . . 53 ALA H . 50996 1 247 . 1 . 1 53 53 ALA C C 13 177.563 0.001 . 1 . . . . . 53 ALA C . 50996 1 248 . 1 . 1 53 53 ALA CA C 13 52.904 0.033 . 1 . . . . . 53 ALA CA . 50996 1 249 . 1 . 1 53 53 ALA CB C 13 15.773 0.007 . 1 . . . . . 53 ALA CB . 50996 1 250 . 1 . 1 53 53 ALA N N 15 121.394 0.042 . 1 . . . . . 53 ALA N . 50996 1 251 . 1 . 1 54 54 THR H H 1 7.859 0.008 . 1 . . . . . 54 THR H . 50996 1 252 . 1 . 1 54 54 THR C C 13 174.041 0.000 . 1 . . . . . 54 THR C . 50996 1 253 . 1 . 1 54 54 THR CA C 13 63.766 0.002 . 1 . . . . . 54 THR CA . 50996 1 254 . 1 . 1 54 54 THR CB C 13 66.333 0.011 . 1 . . . . . 54 THR CB . 50996 1 255 . 1 . 1 54 54 THR N N 15 113.825 0.056 . 1 . . . . . 54 THR N . 50996 1 256 . 1 . 1 55 55 VAL H H 1 7.885 0.015 . 1 . . . . . 55 VAL H . 50996 1 257 . 1 . 1 55 55 VAL C C 13 176.073 0.002 . 1 . . . . . 55 VAL C . 50996 1 258 . 1 . 1 55 55 VAL CA C 13 63.771 0.006 . 1 . . . . . 55 VAL CA . 50996 1 259 . 1 . 1 55 55 VAL CB C 13 29.147 0.024 . 1 . . . . . 55 VAL CB . 50996 1 260 . 1 . 1 55 55 VAL N N 15 121.311 0.015 . 1 . . . . . 55 VAL N . 50996 1 261 . 1 . 1 56 56 ALA H H 1 8.687 0.008 . 1 . . . . . 56 ALA H . 50996 1 262 . 1 . 1 56 56 ALA C C 13 176.294 0.001 . 1 . . . . . 56 ALA C . 50996 1 263 . 1 . 1 56 56 ALA CA C 13 53.065 0.018 . 1 . . . . . 56 ALA CA . 50996 1 264 . 1 . 1 56 56 ALA CB C 13 15.955 0.049 . 1 . . . . . 56 ALA CB . 50996 1 265 . 1 . 1 56 56 ALA N N 15 124.561 0.046 . 1 . . . . . 56 ALA N . 50996 1 266 . 1 . 1 57 57 GLU H H 1 8.021 0.008 . 1 . . . . . 57 GLU H . 50996 1 267 . 1 . 1 57 57 GLU C C 13 176.185 0.008 . 1 . . . . . 57 GLU C . 50996 1 268 . 1 . 1 57 57 GLU CA C 13 56.617 0.012 . 1 . . . . . 57 GLU CA . 50996 1 269 . 1 . 1 57 57 GLU CB C 13 26.065 0.034 . 1 . . . . . 57 GLU CB . 50996 1 270 . 1 . 1 57 57 GLU N N 15 117.107 0.088 . 1 . . . . . 57 GLU N . 50996 1 271 . 1 . 1 58 58 LYS H H 1 7.958 0.007 . 1 . . . . . 58 LYS H . 50996 1 272 . 1 . 1 58 58 LYS C C 13 176.348 0.000 . 1 . . . . . 58 LYS C . 50996 1 273 . 1 . 1 58 58 LYS CA C 13 56.151 0.004 . 1 . . . . . 58 LYS CA . 50996 1 274 . 1 . 1 58 58 LYS CB C 13 29.877 0.009 . 1 . . . . . 58 LYS CB . 50996 1 275 . 1 . 1 58 58 LYS N N 15 118.352 0.052 . 1 . . . . . 58 LYS N . 50996 1 276 . 1 . 1 59 59 THR H H 1 8.088 0.008 . 1 . . . . . 59 THR H . 50996 1 277 . 1 . 1 59 59 THR C C 13 173.612 0.000 . 1 . . . . . 59 THR C . 50996 1 278 . 1 . 1 59 59 THR CA C 13 63.980 0.004 . 1 . . . . . 59 THR CA . 50996 1 279 . 1 . 1 59 59 THR CB C 13 66.194 0.069 . 1 . . . . . 59 THR CB . 50996 1 280 . 1 . 1 59 59 THR N N 15 114.728 0.078 . 1 . . . . . 59 THR N . 50996 1 281 . 1 . 1 60 60 LYS H H 1 8.054 0.007 . 1 . . . . . 60 LYS H . 50996 1 282 . 1 . 1 60 60 LYS C C 13 175.808 0.008 . 1 . . . . . 60 LYS C . 50996 1 283 . 1 . 1 60 60 LYS CA C 13 57.181 0.014 . 1 . . . . . 60 LYS CA . 50996 1 284 . 1 . 1 60 60 LYS CB C 13 29.821 0.078 . 1 . . . . . 60 LYS CB . 50996 1 285 . 1 . 1 60 60 LYS N N 15 121.017 0.049 . 1 . . . . . 60 LYS N . 50996 1 286 . 1 . 1 61 61 GLU H H 1 7.849 0.007 . 1 . . . . . 61 GLU H . 50996 1 287 . 1 . 1 61 61 GLU C C 13 175.265 0.000 . 1 . . . . . 61 GLU C . 50996 1 288 . 1 . 1 61 61 GLU CA C 13 55.909 0.010 . 1 . . . . . 61 GLU CA . 50996 1 289 . 1 . 1 61 61 GLU CB C 13 26.590 0.000 . 1 . . . . . 61 GLU CB . 50996 1 290 . 1 . 1 61 61 GLU N N 15 117.063 0.027 . 1 . . . . . 61 GLU N . 50996 1 291 . 1 . 1 62 62 GLN H H 1 7.852 0.013 . 1 . . . . . 62 GLN H . 50996 1 292 . 1 . 1 62 62 GLN C C 13 175.113 0.015 . 1 . . . . . 62 GLN C . 50996 1 293 . 1 . 1 62 62 GLN CA C 13 54.875 0.013 . 1 . . . . . 62 GLN CA . 50996 1 294 . 1 . 1 62 62 GLN CB C 13 26.774 0.047 . 1 . . . . . 62 GLN CB . 50996 1 295 . 1 . 1 62 62 GLN N N 15 117.133 0.129 . 1 . . . . . 62 GLN N . 50996 1 296 . 1 . 1 63 63 VAL H H 1 8.043 0.010 . 1 . . . . . 63 VAL H . 50996 1 297 . 1 . 1 63 63 VAL C C 13 174.247 0.000 . 1 . . . . . 63 VAL C . 50996 1 298 . 1 . 1 63 63 VAL CA C 13 62.016 0.006 . 1 . . . . . 63 VAL CA . 50996 1 299 . 1 . 1 63 63 VAL CB C 13 29.404 0.011 . 1 . . . . . 63 VAL CB . 50996 1 300 . 1 . 1 63 63 VAL N N 15 117.672 0.046 . 1 . . . . . 63 VAL N . 50996 1 301 . 1 . 1 64 64 THR H H 1 7.841 0.009 . 1 . . . . . 64 THR H . 50996 1 302 . 1 . 1 64 64 THR C C 13 172.919 0.009 . 1 . . . . . 64 THR C . 50996 1 303 . 1 . 1 64 64 THR CA C 13 61.402 0.002 . 1 . . . . . 64 THR CA . 50996 1 304 . 1 . 1 64 64 THR CB C 13 66.863 0.056 . 1 . . . . . 64 THR CB . 50996 1 305 . 1 . 1 64 64 THR N N 15 113.131 0.057 . 1 . . . . . 64 THR N . 50996 1 306 . 1 . 1 65 65 ASN H H 1 7.959 0.009 . 1 . . . . . 65 ASN H . 50996 1 307 . 1 . 1 65 65 ASN C C 13 173.532 0.003 . 1 . . . . . 65 ASN C . 50996 1 308 . 1 . 1 65 65 ASN CA C 13 51.794 0.001 . 1 . . . . . 65 ASN CA . 50996 1 309 . 1 . 1 65 65 ASN CB C 13 36.506 0.018 . 1 . . . . . 65 ASN CB . 50996 1 310 . 1 . 1 65 65 ASN N N 15 119.557 0.046 . 1 . . . . . 65 ASN N . 50996 1 311 . 1 . 1 66 66 VAL H H 1 7.878 0.011 . 1 . . . . . 66 VAL H . 50996 1 312 . 1 . 1 66 66 VAL C C 13 174.287 0.014 . 1 . . . . . 66 VAL C . 50996 1 313 . 1 . 1 66 66 VAL CA C 13 61.068 0.001 . 1 . . . . . 66 VAL CA . 50996 1 314 . 1 . 1 66 66 VAL CB C 13 29.732 0.013 . 1 . . . . . 66 VAL CB . 50996 1 315 . 1 . 1 66 66 VAL N N 15 117.891 0.051 . 1 . . . . . 66 VAL N . 50996 1 316 . 1 . 1 67 67 GLY H H 1 8.202 0.012 . 1 . . . . . 67 GLY H . 50996 1 317 . 1 . 1 67 67 GLY C C 13 172.562 0.002 . 1 . . . . . 67 GLY C . 50996 1 318 . 1 . 1 67 67 GLY CA C 13 44.262 0.002 . 1 . . . . . 67 GLY CA . 50996 1 319 . 1 . 1 67 67 GLY N N 15 108.967 0.031 . 1 . . . . . 67 GLY N . 50996 1 320 . 1 . 1 68 68 GLY H H 1 8.106 0.005 . 1 . . . . . 68 GLY H . 50996 1 321 . 1 . 1 68 68 GLY C C 13 172.950 0.001 . 1 . . . . . 68 GLY C . 50996 1 322 . 1 . 1 68 68 GLY CA C 13 44.045 0.000 . 1 . . . . . 68 GLY CA . 50996 1 323 . 1 . 1 68 68 GLY N N 15 107.906 0.046 . 1 . . . . . 68 GLY N . 50996 1 324 . 1 . 1 69 69 ALA H H 1 7.998 0.006 . 1 . . . . . 69 ALA H . 50996 1 325 . 1 . 1 69 69 ALA C C 13 177.045 0.001 . 1 . . . . . 69 ALA C . 50996 1 326 . 1 . 1 69 69 ALA CA C 13 51.809 0.003 . 1 . . . . . 69 ALA CA . 50996 1 327 . 1 . 1 69 69 ALA CB C 13 16.371 0.084 . 1 . . . . . 69 ALA CB . 50996 1 328 . 1 . 1 69 69 ALA N N 15 124.073 0.058 . 1 . . . . . 69 ALA N . 50996 1 329 . 1 . 1 70 70 VAL H H 1 7.960 0.009 . 1 . . . . . 70 VAL H . 50996 1 330 . 1 . 1 70 70 VAL C C 13 174.781 0.007 . 1 . . . . . 70 VAL C . 50996 1 331 . 1 . 1 70 70 VAL CA C 13 63.305 0.005 . 1 . . . . . 70 VAL CA . 50996 1 332 . 1 . 1 70 70 VAL CB C 13 29.011 0.048 . 1 . . . . . 70 VAL CB . 50996 1 333 . 1 . 1 70 70 VAL N N 15 117.586 0.059 . 1 . . . . . 70 VAL N . 50996 1 334 . 1 . 1 71 71 VAL H H 1 7.863 0.012 . 1 . . . . . 71 VAL H . 50996 1 335 . 1 . 1 71 71 VAL C C 13 175.914 0.003 . 1 . . . . . 71 VAL C . 50996 1 336 . 1 . 1 71 71 VAL CA C 13 63.885 0.007 . 1 . . . . . 71 VAL CA . 50996 1 337 . 1 . 1 71 71 VAL CB C 13 29.296 0.000 . 1 . . . . . 71 VAL CB . 50996 1 338 . 1 . 1 71 71 VAL N N 15 118.624 0.047 . 1 . . . . . 71 VAL N . 50996 1 339 . 1 . 1 72 72 THR H H 1 8.034 0.011 . 1 . . . . . 72 THR H . 50996 1 340 . 1 . 1 72 72 THR C C 13 174.047 0.000 . 1 . . . . . 72 THR C . 50996 1 341 . 1 . 1 72 72 THR CA C 13 63.276 0.006 . 1 . . . . . 72 THR CA . 50996 1 342 . 1 . 1 72 72 THR CB C 13 66.332 0.001 . 1 . . . . . 72 THR CB . 50996 1 343 . 1 . 1 72 72 THR N N 15 116.224 0.055 . 1 . . . . . 72 THR N . 50996 1 344 . 1 . 1 73 73 GLY H H 1 8.166 0.009 . 1 . . . . . 73 GLY H . 50996 1 345 . 1 . 1 73 73 GLY C C 13 172.576 0.000 . 1 . . . . . 73 GLY C . 50996 1 346 . 1 . 1 73 73 GLY CA C 13 44.764 0.000 . 1 . . . . . 73 GLY CA . 50996 1 347 . 1 . 1 73 73 GLY N N 15 110.025 0.045 . 1 . . . . . 73 GLY N . 50996 1 348 . 1 . 1 74 74 VAL H H 1 8.419 0.007 . 1 . . . . . 74 VAL H . 50996 1 349 . 1 . 1 74 74 VAL C C 13 175.019 0.000 . 1 . . . . . 74 VAL C . 50996 1 350 . 1 . 1 74 74 VAL CA C 13 63.669 0.003 . 1 . . . . . 74 VAL CA . 50996 1 351 . 1 . 1 74 74 VAL CB C 13 29.246 0.000 . 1 . . . . . 74 VAL CB . 50996 1 352 . 1 . 1 74 74 VAL N N 15 119.884 0.040 . 1 . . . . . 74 VAL N . 50996 1 353 . 1 . 1 75 75 THR H H 1 8.022 0.007 . 1 . . . . . 75 THR H . 50996 1 354 . 1 . 1 75 75 THR C C 13 173.554 0.010 . 1 . . . . . 75 THR C . 50996 1 355 . 1 . 1 75 75 THR CA C 13 63.864 0.006 . 1 . . . . . 75 THR CA . 50996 1 356 . 1 . 1 75 75 THR CB C 13 66.061 0.009 . 1 . . . . . 75 THR CB . 50996 1 357 . 1 . 1 75 75 THR N N 15 113.731 0.054 . 1 . . . . . 75 THR N . 50996 1 358 . 1 . 1 76 76 ALA H H 1 7.737 0.014 . 1 . . . . . 76 ALA H . 50996 1 359 . 1 . 1 76 76 ALA C C 13 178.012 0.004 . 1 . . . . . 76 ALA C . 50996 1 360 . 1 . 1 76 76 ALA CA C 13 52.520 0.006 . 1 . . . . . 76 ALA CA . 50996 1 361 . 1 . 1 76 76 ALA CB C 13 15.897 0.005 . 1 . . . . . 76 ALA CB . 50996 1 362 . 1 . 1 76 76 ALA N N 15 123.445 0.050 . 1 . . . . . 76 ALA N . 50996 1 363 . 1 . 1 77 77 VAL H H 1 7.767 0.008 . 1 . . . . . 77 VAL H . 50996 1 364 . 1 . 1 77 77 VAL C C 13 175.899 0.002 . 1 . . . . . 77 VAL C . 50996 1 365 . 1 . 1 77 77 VAL CA C 13 63.175 0.008 . 1 . . . . . 77 VAL CA . 50996 1 366 . 1 . 1 77 77 VAL CB C 13 29.398 0.054 . 1 . . . . . 77 VAL CB . 50996 1 367 . 1 . 1 77 77 VAL N N 15 117.098 0.030 . 1 . . . . . 77 VAL N . 50996 1 368 . 1 . 1 78 78 ALA H H 1 8.424 0.006 . 1 . . . . . 78 ALA H . 50996 1 369 . 1 . 1 78 78 ALA C C 13 176.453 0.001 . 1 . . . . . 78 ALA C . 50996 1 370 . 1 . 1 78 78 ALA CA C 13 52.748 0.004 . 1 . . . . . 78 ALA CA . 50996 1 371 . 1 . 1 78 78 ALA CB C 13 15.974 0.003 . 1 . . . . . 78 ALA CB . 50996 1 372 . 1 . 1 78 78 ALA N N 15 123.976 0.033 . 1 . . . . . 78 ALA N . 50996 1 373 . 1 . 1 79 79 GLN H H 1 8.093 0.007 . 1 . . . . . 79 GLN H . 50996 1 374 . 1 . 1 79 79 GLN C C 13 175.294 0.002 . 1 . . . . . 79 GLN C . 50996 1 375 . 1 . 1 79 79 GLN CA C 13 55.915 0.006 . 1 . . . . . 79 GLN CA . 50996 1 376 . 1 . 1 79 79 GLN CB C 13 25.962 0.036 . 1 . . . . . 79 GLN CB . 50996 1 377 . 1 . 1 79 79 GLN N N 15 115.506 0.063 . 1 . . . . . 79 GLN N . 50996 1 378 . 1 . 1 80 80 LYS H H 1 7.765 0.010 . 1 . . . . . 80 LYS H . 50996 1 379 . 1 . 1 80 80 LYS C C 13 175.638 0.004 . 1 . . . . . 80 LYS C . 50996 1 380 . 1 . 1 80 80 LYS CA C 13 55.508 0.024 . 1 . . . . . 80 LYS CA . 50996 1 381 . 1 . 1 80 80 LYS CB C 13 30.202 0.000 . 1 . . . . . 80 LYS CB . 50996 1 382 . 1 . 1 80 80 LYS N N 15 118.081 0.072 . 1 . . . . . 80 LYS N . 50996 1 383 . 1 . 1 81 81 THR H H 1 7.928 0.009 . 1 . . . . . 81 THR H . 50996 1 384 . 1 . 1 81 81 THR C C 13 173.227 0.000 . 1 . . . . . 81 THR C . 50996 1 385 . 1 . 1 81 81 THR CA C 13 62.500 0.010 . 1 . . . . . 81 THR CA . 50996 1 386 . 1 . 1 81 81 THR CB C 13 66.528 0.065 . 1 . . . . . 81 THR CB . 50996 1 387 . 1 . 1 81 81 THR N N 15 114.111 0.062 . 1 . . . . . 81 THR N . 50996 1 388 . 1 . 1 82 82 VAL H H 1 7.899 0.007 . 1 . . . . . 82 VAL H . 50996 1 389 . 1 . 1 82 82 VAL C C 13 174.862 0.003 . 1 . . . . . 82 VAL C . 50996 1 390 . 1 . 1 82 82 VAL CA C 13 62.208 0.019 . 1 . . . . . 82 VAL CA . 50996 1 391 . 1 . 1 82 82 VAL CB C 13 30.003 0.016 . 1 . . . . . 82 VAL CB . 50996 1 392 . 1 . 1 82 82 VAL N N 15 119.894 0.063 . 1 . . . . . 82 VAL N . 50996 1 393 . 1 . 1 83 83 GLU H H 1 7.961 0.012 . 1 . . . . . 83 GLU H . 50996 1 394 . 1 . 1 83 83 GLU C C 13 175.365 0.003 . 1 . . . . . 83 GLU C . 50996 1 395 . 1 . 1 83 83 GLU CA C 13 55.260 0.009 . 1 . . . . . 83 GLU CA . 50996 1 396 . 1 . 1 83 83 GLU CB C 13 26.561 0.013 . 1 . . . . . 83 GLU CB . 50996 1 397 . 1 . 1 83 83 GLU N N 15 120.062 0.172 . 1 . . . . . 83 GLU N . 50996 1 398 . 1 . 1 84 84 GLY H H 1 8.050 0.011 . 1 . . . . . 84 GLY H . 50996 1 399 . 1 . 1 84 84 GLY C C 13 172.160 0.007 . 1 . . . . . 84 GLY C . 50996 1 400 . 1 . 1 84 84 GLY CA C 13 43.563 0.000 . 1 . . . . . 84 GLY CA . 50996 1 401 . 1 . 1 84 84 GLY N N 15 107.962 0.042 . 1 . . . . . 84 GLY N . 50996 1 402 . 1 . 1 85 85 ALA H H 1 8.117 0.008 . 1 . . . . . 85 ALA H . 50996 1 403 . 1 . 1 85 85 ALA C C 13 175.981 0.002 . 1 . . . . . 85 ALA C . 50996 1 404 . 1 . 1 85 85 ALA CA C 13 51.189 0.030 . 1 . . . . . 85 ALA CA . 50996 1 405 . 1 . 1 85 85 ALA CB C 13 16.526 0.017 . 1 . . . . . 85 ALA CB . 50996 1 406 . 1 . 1 85 85 ALA N N 15 123.383 0.041 . 1 . . . . . 85 ALA N . 50996 1 407 . 1 . 1 86 86 GLY H H 1 8.259 0.008 . 1 . . . . . 86 GLY H . 50996 1 408 . 1 . 1 86 86 GLY C C 13 172.740 0.003 . 1 . . . . . 86 GLY C . 50996 1 409 . 1 . 1 86 86 GLY CA C 13 43.837 0.000 . 1 . . . . . 86 GLY CA . 50996 1 410 . 1 . 1 86 86 GLY N N 15 106.219 0.048 . 1 . . . . . 86 GLY N . 50996 1 411 . 1 . 1 87 87 SER H H 1 7.912 0.008 . 1 . . . . . 87 SER H . 50996 1 412 . 1 . 1 87 87 SER C C 13 173.171 0.014 . 1 . . . . . 87 SER C . 50996 1 413 . 1 . 1 87 87 SER CA C 13 57.418 0.004 . 1 . . . . . 87 SER CA . 50996 1 414 . 1 . 1 87 87 SER CB C 13 61.199 0.000 . 1 . . . . . 87 SER CB . 50996 1 415 . 1 . 1 87 87 SER N N 15 115.660 0.029 . 1 . . . . . 87 SER N . 50996 1 416 . 1 . 1 88 88 ILE H H 1 7.985 0.012 . 1 . . . . . 88 ILE H . 50996 1 417 . 1 . 1 88 88 ILE C C 13 175.015 0.004 . 1 . . . . . 88 ILE C . 50996 1 418 . 1 . 1 88 88 ILE CA C 13 61.013 0.022 . 1 . . . . . 88 ILE CA . 50996 1 419 . 1 . 1 88 88 ILE CB C 13 35.184 0.025 . 1 . . . . . 88 ILE CB . 50996 1 420 . 1 . 1 88 88 ILE N N 15 121.923 0.035 . 1 . . . . . 88 ILE N . 50996 1 421 . 1 . 1 89 89 ALA H H 1 8.104 0.009 . 1 . . . . . 89 ALA H . 50996 1 422 . 1 . 1 89 89 ALA C C 13 176.838 0.003 . 1 . . . . . 89 ALA C . 50996 1 423 . 1 . 1 89 89 ALA CA C 13 52.054 0.004 . 1 . . . . . 89 ALA CA . 50996 1 424 . 1 . 1 89 89 ALA CB C 13 15.940 0.016 . 1 . . . . . 89 ALA CB . 50996 1 425 . 1 . 1 89 89 ALA N N 15 123.518 0.043 . 1 . . . . . 89 ALA N . 50996 1 426 . 1 . 1 90 90 ALA H H 1 7.853 0.009 . 1 . . . . . 90 ALA H . 50996 1 427 . 1 . 1 90 90 ALA C C 13 176.647 0.003 . 1 . . . . . 90 ALA C . 50996 1 428 . 1 . 1 90 90 ALA CA C 13 51.456 0.009 . 1 . . . . . 90 ALA CA . 50996 1 429 . 1 . 1 90 90 ALA CB C 13 16.144 0.024 . 1 . . . . . 90 ALA CB . 50996 1 430 . 1 . 1 90 90 ALA N N 15 119.731 0.052 . 1 . . . . . 90 ALA N . 50996 1 431 . 1 . 1 91 91 ALA H H 1 7.849 0.012 . 1 . . . . . 91 ALA H . 50996 1 432 . 1 . 1 91 91 ALA C C 13 176.011 0.000 . 1 . . . . . 91 ALA C . 50996 1 433 . 1 . 1 91 91 ALA CA C 13 51.339 0.000 . 1 . . . . . 91 ALA CA . 50996 1 434 . 1 . 1 91 91 ALA CB C 13 16.575 0.044 . 1 . . . . . 91 ALA CB . 50996 1 435 . 1 . 1 91 91 ALA N N 15 120.073 0.066 . 1 . . . . . 91 ALA N . 50996 1 436 . 1 . 1 92 92 THR H H 1 7.747 0.008 . 1 . . . . . 92 THR H . 50996 1 437 . 1 . 1 92 92 THR C C 13 173.328 0.002 . 1 . . . . . 92 THR C . 50996 1 438 . 1 . 1 92 92 THR CA C 13 60.830 0.001 . 1 . . . . . 92 THR CA . 50996 1 439 . 1 . 1 92 92 THR CB C 13 67.368 0.066 . 1 . . . . . 92 THR CB . 50996 1 440 . 1 . 1 92 92 THR N N 15 107.909 0.048 . 1 . . . . . 92 THR N . 50996 1 441 . 1 . 1 93 93 GLY H H 1 7.901 0.007 . 1 . . . . . 93 GLY H . 50996 1 442 . 1 . 1 93 93 GLY C C 13 172.129 0.001 . 1 . . . . . 93 GLY C . 50996 1 443 . 1 . 1 93 93 GLY CA C 13 43.599 0.002 . 1 . . . . . 93 GLY CA . 50996 1 444 . 1 . 1 93 93 GLY N N 15 108.739 0.040 . 1 . . . . . 93 GLY N . 50996 1 445 . 1 . 1 94 94 PHE H H 1 7.746 0.012 . 1 . . . . . 94 PHE H . 50996 1 446 . 1 . 1 94 94 PHE C C 13 173.157 0.002 . 1 . . . . . 94 PHE C . 50996 1 447 . 1 . 1 94 94 PHE CA C 13 56.631 0.009 . 1 . . . . . 94 PHE CA . 50996 1 448 . 1 . 1 94 94 PHE CB C 13 37.256 0.022 . 1 . . . . . 94 PHE CB . 50996 1 449 . 1 . 1 94 94 PHE N N 15 119.384 0.034 . 1 . . . . . 94 PHE N . 50996 1 450 . 1 . 1 95 95 VAL H H 1 7.438 0.007 . 1 . . . . . 95 VAL H . 50996 1 451 . 1 . 1 95 95 VAL C C 13 173.122 0.000 . 1 . . . . . 95 VAL C . 50996 1 452 . 1 . 1 95 95 VAL CA C 13 60.015 0.000 . 1 . . . . . 95 VAL CA . 50996 1 453 . 1 . 1 95 95 VAL CB C 13 30.018 0.026 . 1 . . . . . 95 VAL CB . 50996 1 454 . 1 . 1 95 95 VAL N N 15 118.018 0.021 . 1 . . . . . 95 VAL N . 50996 1 455 . 1 . 1 96 96 LYS H H 1 7.863 0.012 . 1 . . . . . 96 LYS H . 50996 1 456 . 1 . 1 96 96 LYS C C 13 174.404 0.003 . 1 . . . . . 96 LYS C . 50996 1 457 . 1 . 1 96 96 LYS CA C 13 53.951 0.000 . 1 . . . . . 96 LYS CA . 50996 1 458 . 1 . 1 96 96 LYS CB C 13 30.107 0.018 . 1 . . . . . 96 LYS CB . 50996 1 459 . 1 . 1 96 96 LYS N N 15 122.339 0.139 . 1 . . . . . 96 LYS N . 50996 1 460 . 1 . 1 97 97 LYS H H 1 7.929 0.013 . 1 . . . . . 97 LYS H . 50996 1 461 . 1 . 1 97 97 LYS C C 13 174.271 0.087 . 1 . . . . . 97 LYS C . 50996 1 462 . 1 . 1 97 97 LYS CA C 13 54.656 0.007 . 1 . . . . . 97 LYS CA . 50996 1 463 . 1 . 1 97 97 LYS CB C 13 30.194 0.013 . 1 . . . . . 97 LYS CB . 50996 1 464 . 1 . 1 97 97 LYS N N 15 121.002 0.136 . 1 . . . . . 97 LYS N . 50996 1 465 . 1 . 1 98 98 ASP H H 1 8.148 0.014 . 1 . . . . . 98 ASP H . 50996 1 466 . 1 . 1 98 98 ASP C C 13 173.728 0.001 . 1 . . . . . 98 ASP C . 50996 1 467 . 1 . 1 98 98 ASP CA C 13 52.047 0.032 . 1 . . . . . 98 ASP CA . 50996 1 468 . 1 . 1 98 98 ASP CB C 13 37.791 0.022 . 1 . . . . . 98 ASP CB . 50996 1 469 . 1 . 1 98 98 ASP N N 15 119.099 0.186 . 1 . . . . . 98 ASP N . 50996 1 470 . 1 . 1 99 99 GLN H H 1 8.072 0.012 . 1 . . . . . 99 GLN H . 50996 1 471 . 1 . 1 99 99 GLN C C 13 173.707 0.004 . 1 . . . . . 99 GLN C . 50996 1 472 . 1 . 1 99 99 GLN CA C 13 53.585 0.003 . 1 . . . . . 99 GLN CA . 50996 1 473 . 1 . 1 99 99 GLN CB C 13 26.896 0.003 . 1 . . . . . 99 GLN CB . 50996 1 474 . 1 . 1 99 99 GLN N N 15 118.996 0.101 . 1 . . . . . 99 GLN N . 50996 1 475 . 1 . 1 100 100 LEU H H 1 7.914 0.014 . 1 . . . . . 100 LEU H . 50996 1 476 . 1 . 1 100 100 LEU C C 13 175.350 0.001 . 1 . . . . . 100 LEU C . 50996 1 477 . 1 . 1 100 100 LEU CA C 13 52.993 0.001 . 1 . . . . . 100 LEU CA . 50996 1 478 . 1 . 1 100 100 LEU CB C 13 39.796 0.020 . 1 . . . . . 100 LEU CB . 50996 1 479 . 1 . 1 100 100 LEU N N 15 121.214 0.119 . 1 . . . . . 100 LEU N . 50996 1 480 . 1 . 1 101 101 GLY H H 1 8.175 0.014 . 1 . . . . . 101 GLY H . 50996 1 481 . 1 . 1 101 101 GLY C C 13 171.859 0.000 . 1 . . . . . 101 GLY C . 50996 1 482 . 1 . 1 101 101 GLY CA C 13 43.129 0.001 . 1 . . . . . 101 GLY CA . 50996 1 483 . 1 . 1 101 101 GLY N N 15 108.760 0.086 . 1 . . . . . 101 GLY N . 50996 1 484 . 1 . 1 102 102 LYS H H 1 7.901 0.010 . 1 . . . . . 102 LYS H . 50996 1 485 . 1 . 1 102 102 LYS C C 13 173.927 0.003 . 1 . . . . . 102 LYS C . 50996 1 486 . 1 . 1 102 102 LYS CA C 13 53.744 0.031 . 1 . . . . . 102 LYS CA . 50996 1 487 . 1 . 1 102 102 LYS CB C 13 30.483 0.017 . 1 . . . . . 102 LYS CB . 50996 1 488 . 1 . 1 102 102 LYS N N 15 120.101 0.061 . 1 . . . . . 102 LYS N . 50996 1 489 . 1 . 1 103 103 ASN H H 1 8.318 0.013 . 1 . . . . . 103 ASN H . 50996 1 490 . 1 . 1 103 103 ASN C C 13 172.617 0.001 . 1 . . . . . 103 ASN C . 50996 1 491 . 1 . 1 103 103 ASN CA C 13 50.729 0.002 . 1 . . . . . 103 ASN CA . 50996 1 492 . 1 . 1 103 103 ASN CB C 13 36.612 0.006 . 1 . . . . . 103 ASN CB . 50996 1 493 . 1 . 1 103 103 ASN N N 15 119.528 0.099 . 1 . . . . . 103 ASN N . 50996 1 494 . 1 . 1 104 104 GLU H H 1 8.241 0.014 . 1 . . . . . 104 GLU H . 50996 1 495 . 1 . 1 104 104 GLU C C 13 173.825 0.001 . 1 . . . . . 104 GLU C . 50996 1 496 . 1 . 1 104 104 GLU CA C 13 53.796 0.005 . 1 . . . . . 104 GLU CA . 50996 1 497 . 1 . 1 104 104 GLU CB C 13 27.424 0.028 . 1 . . . . . 104 GLU CB . 50996 1 498 . 1 . 1 104 104 GLU N N 15 121.370 0.087 . 1 . . . . . 104 GLU N . 50996 1 499 . 1 . 1 105 105 GLU H H 1 8.285 0.009 . 1 . . . . . 105 GLU H . 50996 1 500 . 1 . 1 105 105 GLU C C 13 174.323 0.006 . 1 . . . . . 105 GLU C . 50996 1 501 . 1 . 1 105 105 GLU CA C 13 54.044 0.000 . 1 . . . . . 105 GLU CA . 50996 1 502 . 1 . 1 105 105 GLU CB C 13 27.710 0.060 . 1 . . . . . 105 GLU CB . 50996 1 503 . 1 . 1 105 105 GLU N N 15 121.948 0.082 . 1 . . . . . 105 GLU N . 50996 1 504 . 1 . 1 106 106 GLY H H 1 8.226 0.008 . 1 . . . . . 106 GLY H . 50996 1 505 . 1 . 1 106 106 GLY C C 13 170.851 0.005 . 1 . . . . . 106 GLY C . 50996 1 506 . 1 . 1 106 106 GLY CA C 13 42.577 0.009 . 1 . . . . . 106 GLY CA . 50996 1 507 . 1 . 1 106 106 GLY N N 15 109.744 0.052 . 1 . . . . . 106 GLY N . 50996 1 508 . 1 . 1 107 107 ALA H H 1 7.991 0.007 . 1 . . . . . 107 ALA H . 50996 1 509 . 1 . 1 107 107 ALA C C 13 173.105 0.000 . 1 . . . . . 107 ALA C . 50996 1 510 . 1 . 1 107 107 ALA CA C 13 47.819 0.000 . 1 . . . . . 107 ALA CA . 50996 1 511 . 1 . 1 107 107 ALA CB C 13 15.813 0.000 . 1 . . . . . 107 ALA CB . 50996 1 512 . 1 . 1 107 107 ALA N N 15 124.779 0.050 . 1 . . . . . 107 ALA N . 50996 1 513 . 1 . 1 108 108 PRO C C 13 174.529 0.000 . 1 . . . . . 108 PRO C . 50996 1 514 . 1 . 1 108 108 PRO CA C 13 60.493 0.000 . 1 . . . . . 108 PRO CA . 50996 1 515 . 1 . 1 108 108 PRO CB C 13 29.484 0.000 . 1 . . . . . 108 PRO CB . 50996 1 516 . 1 . 1 109 109 GLN H H 1 8.342 0.007 . 1 . . . . . 109 GLN H . 50996 1 517 . 1 . 1 109 109 GLN C C 13 173.449 0.000 . 1 . . . . . 109 GLN C . 50996 1 518 . 1 . 1 109 109 GLN CA C 13 53.178 0.007 . 1 . . . . . 109 GLN CA . 50996 1 519 . 1 . 1 109 109 GLN CB C 13 27.056 0.035 . 1 . . . . . 109 GLN CB . 50996 1 520 . 1 . 1 109 109 GLN N N 15 120.680 0.043 . 1 . . . . . 109 GLN N . 50996 1 521 . 1 . 1 110 110 GLU H H 1 8.299 0.010 . 1 . . . . . 110 GLU H . 50996 1 522 . 1 . 1 110 110 GLU C C 13 174.217 0.000 . 1 . . . . . 110 GLU C . 50996 1 523 . 1 . 1 110 110 GLU CA C 13 53.955 0.005 . 1 . . . . . 110 GLU CA . 50996 1 524 . 1 . 1 110 110 GLU CB C 13 27.912 0.022 . 1 . . . . . 110 GLU CB . 50996 1 525 . 1 . 1 110 110 GLU N N 15 122.064 0.060 . 1 . . . . . 110 GLU N . 50996 1 526 . 1 . 1 111 111 GLY H H 1 8.283 0.006 . 1 . . . . . 111 GLY H . 50996 1 527 . 1 . 1 111 111 GLY C C 13 171.253 0.001 . 1 . . . . . 111 GLY C . 50996 1 528 . 1 . 1 111 111 GLY CA C 13 42.888 0.001 . 1 . . . . . 111 GLY CA . 50996 1 529 . 1 . 1 111 111 GLY N N 15 109.796 0.031 . 1 . . . . . 111 GLY N . 50996 1 530 . 1 . 1 112 112 ILE H H 1 7.807 0.008 . 1 . . . . . 112 ILE H . 50996 1 531 . 1 . 1 112 112 ILE C C 13 173.542 0.001 . 1 . . . . . 112 ILE C . 50996 1 532 . 1 . 1 112 112 ILE CA C 13 58.366 0.005 . 1 . . . . . 112 ILE CA . 50996 1 533 . 1 . 1 112 112 ILE CB C 13 36.325 0.001 . 1 . . . . . 112 ILE CB . 50996 1 534 . 1 . 1 112 112 ILE N N 15 119.752 0.047 . 1 . . . . . 112 ILE N . 50996 1 535 . 1 . 1 113 113 LEU H H 1 8.165 0.007 . 1 . . . . . 113 LEU H . 50996 1 536 . 1 . 1 113 113 LEU C C 13 174.434 0.003 . 1 . . . . . 113 LEU C . 50996 1 537 . 1 . 1 113 113 LEU CA C 13 52.401 0.007 . 1 . . . . . 113 LEU CA . 50996 1 538 . 1 . 1 113 113 LEU CB C 13 39.995 0.016 . 1 . . . . . 113 LEU CB . 50996 1 539 . 1 . 1 113 113 LEU N N 15 126.441 0.046 . 1 . . . . . 113 LEU N . 50996 1 540 . 1 . 1 114 114 GLU H H 1 8.202 0.008 . 1 . . . . . 114 GLU H . 50996 1 541 . 1 . 1 114 114 GLU C C 13 173.226 0.003 . 1 . . . . . 114 GLU C . 50996 1 542 . 1 . 1 114 114 GLU CA C 13 53.697 0.004 . 1 . . . . . 114 GLU CA . 50996 1 543 . 1 . 1 114 114 GLU CB C 13 27.896 0.075 . 1 . . . . . 114 GLU CB . 50996 1 544 . 1 . 1 114 114 GLU N N 15 121.897 0.063 . 1 . . . . . 114 GLU N . 50996 1 545 . 1 . 1 115 115 ASP H H 1 8.171 0.006 . 1 . . . . . 115 ASP H . 50996 1 546 . 1 . 1 115 115 ASP C C 13 173.072 0.002 . 1 . . . . . 115 ASP C . 50996 1 547 . 1 . 1 115 115 ASP CA C 13 51.480 0.000 . 1 . . . . . 115 ASP CA . 50996 1 548 . 1 . 1 115 115 ASP CB C 13 38.616 0.026 . 1 . . . . . 115 ASP CB . 50996 1 549 . 1 . 1 115 115 ASP N N 15 121.247 0.076 . 1 . . . . . 115 ASP N . 50996 1 550 . 1 . 1 116 116 MET H H 1 8.069 0.006 . 1 . . . . . 116 MET H . 50996 1 551 . 1 . 1 116 116 MET C C 13 171.482 0.000 . 1 . . . . . 116 MET C . 50996 1 552 . 1 . 1 116 116 MET CA C 13 50.645 0.000 . 1 . . . . . 116 MET CA . 50996 1 553 . 1 . 1 116 116 MET CB C 13 30.344 0.000 . 1 . . . . . 116 MET CB . 50996 1 554 . 1 . 1 116 116 MET N N 15 121.689 0.030 . 1 . . . . . 116 MET N . 50996 1 555 . 1 . 1 117 117 PRO C C 13 174.152 0.000 . 1 . . . . . 117 PRO C . 50996 1 556 . 1 . 1 117 117 PRO CA C 13 60.368 0.000 . 1 . . . . . 117 PRO CA . 50996 1 557 . 1 . 1 117 117 PRO CB C 13 29.591 0.000 . 1 . . . . . 117 PRO CB . 50996 1 558 . 1 . 1 118 118 VAL H H 1 8.017 0.005 . 1 . . . . . 118 VAL H . 50996 1 559 . 1 . 1 118 118 VAL C C 13 173.114 0.000 . 1 . . . . . 118 VAL C . 50996 1 560 . 1 . 1 118 118 VAL CA C 13 59.215 0.013 . 1 . . . . . 118 VAL CA . 50996 1 561 . 1 . 1 118 118 VAL CB C 13 30.575 0.012 . 1 . . . . . 118 VAL CB . 50996 1 562 . 1 . 1 118 118 VAL N N 15 119.971 0.022 . 1 . . . . . 118 VAL N . 50996 1 563 . 1 . 1 119 119 ASP H H 1 8.255 0.005 . 1 . . . . . 119 ASP H . 50996 1 564 . 1 . 1 119 119 ASP C C 13 172.078 0.000 . 1 . . . . . 119 ASP C . 50996 1 565 . 1 . 1 119 119 ASP CA C 13 49.476 0.000 . 1 . . . . . 119 ASP CA . 50996 1 566 . 1 . 1 119 119 ASP CB C 13 38.509 0.000 . 1 . . . . . 119 ASP CB . 50996 1 567 . 1 . 1 119 119 ASP N N 15 125.131 0.058 . 1 . . . . . 119 ASP N . 50996 1 568 . 1 . 1 120 120 PRO C C 13 174.370 0.000 . 1 . . . . . 120 PRO C . 50996 1 569 . 1 . 1 120 120 PRO CA C 13 60.944 0.000 . 1 . . . . . 120 PRO CA . 50996 1 570 . 1 . 1 120 120 PRO CB C 13 29.691 0.000 . 1 . . . . . 120 PRO CB . 50996 1 571 . 1 . 1 121 121 ASP H H 1 8.217 0.006 . 1 . . . . . 121 ASP H . 50996 1 572 . 1 . 1 121 121 ASP C C 13 173.559 0.000 . 1 . . . . . 121 ASP C . 50996 1 573 . 1 . 1 121 121 ASP CA C 13 51.813 0.005 . 1 . . . . . 121 ASP CA . 50996 1 574 . 1 . 1 121 121 ASP CB C 13 38.268 0.027 . 1 . . . . . 121 ASP CB . 50996 1 575 . 1 . 1 121 121 ASP N N 15 119.239 0.068 . 1 . . . . . 121 ASP N . 50996 1 576 . 1 . 1 122 122 ASN H H 1 8.038 0.007 . 1 . . . . . 122 ASN H . 50996 1 577 . 1 . 1 122 122 ASN C C 13 172.766 0.003 . 1 . . . . . 122 ASN C . 50996 1 578 . 1 . 1 122 122 ASN CA C 13 50.870 0.000 . 1 . . . . . 122 ASN CA . 50996 1 579 . 1 . 1 122 122 ASN CB C 13 36.793 0.006 . 1 . . . . . 122 ASN CB . 50996 1 580 . 1 . 1 122 122 ASN N N 15 118.876 0.030 . 1 . . . . . 122 ASN N . 50996 1 581 . 1 . 1 123 123 GLU H H 1 8.172 0.010 . 1 . . . . . 123 GLU H . 50996 1 582 . 1 . 1 123 123 GLU C C 13 173.394 0.001 . 1 . . . . . 123 GLU C . 50996 1 583 . 1 . 1 123 123 GLU CA C 13 54.051 0.002 . 1 . . . . . 123 GLU CA . 50996 1 584 . 1 . 1 123 123 GLU CB C 13 27.367 0.007 . 1 . . . . . 123 GLU CB . 50996 1 585 . 1 . 1 123 123 GLU N N 15 121.097 0.073 . 1 . . . . . 123 GLU N . 50996 1 586 . 1 . 1 124 124 ALA H H 1 8.009 0.008 . 1 . . . . . 124 ALA H . 50996 1 587 . 1 . 1 124 124 ALA C C 13 174.596 0.001 . 1 . . . . . 124 ALA C . 50996 1 588 . 1 . 1 124 124 ALA CA C 13 49.796 0.005 . 1 . . . . . 124 ALA CA . 50996 1 589 . 1 . 1 124 124 ALA CB C 13 16.647 0.007 . 1 . . . . . 124 ALA CB . 50996 1 590 . 1 . 1 124 124 ALA N N 15 124.195 0.049 . 1 . . . . . 124 ALA N . 50996 1 591 . 1 . 1 125 125 TYR H H 1 7.828 0.009 . 1 . . . . . 125 TYR H . 50996 1 592 . 1 . 1 125 125 TYR C C 13 172.857 0.004 . 1 . . . . . 125 TYR C . 50996 1 593 . 1 . 1 125 125 TYR CA C 13 54.977 0.002 . 1 . . . . . 125 TYR CA . 50996 1 594 . 1 . 1 125 125 TYR CB C 13 36.474 0.006 . 1 . . . . . 125 TYR CB . 50996 1 595 . 1 . 1 125 125 TYR N N 15 119.304 0.068 . 1 . . . . . 125 TYR N . 50996 1 596 . 1 . 1 126 126 GLU H H 1 7.986 0.013 . 1 . . . . . 126 GLU H . 50996 1 597 . 1 . 1 126 126 GLU C C 13 172.980 0.007 . 1 . . . . . 126 GLU C . 50996 1 598 . 1 . 1 126 126 GLU CA C 13 53.206 0.001 . 1 . . . . . 126 GLU CA . 50996 1 599 . 1 . 1 126 126 GLU CB C 13 27.947 0.009 . 1 . . . . . 126 GLU CB . 50996 1 600 . 1 . 1 126 126 GLU N N 15 122.751 0.072 . 1 . . . . . 126 GLU N . 50996 1 601 . 1 . 1 127 127 MET H H 1 8.188 0.010 . 1 . . . . . 127 MET H . 50996 1 602 . 1 . 1 127 127 MET C C 13 171.645 0.000 . 1 . . . . . 127 MET C . 50996 1 603 . 1 . 1 127 127 MET CA C 13 50.744 0.000 . 1 . . . . . 127 MET CA . 50996 1 604 . 1 . 1 127 127 MET CB C 13 30.188 0.000 . 1 . . . . . 127 MET CB . 50996 1 605 . 1 . 1 127 127 MET N N 15 123.150 0.052 . 1 . . . . . 127 MET N . 50996 1 606 . 1 . 1 128 128 PRO C C 13 174.374 0.000 . 1 . . . . . 128 PRO C . 50996 1 607 . 1 . 1 128 128 PRO CA C 13 60.598 0.000 . 1 . . . . . 128 PRO CA . 50996 1 608 . 1 . 1 128 128 PRO CB C 13 29.582 0.000 . 1 . . . . . 128 PRO CB . 50996 1 609 . 1 . 1 129 129 SER H H 1 8.237 0.008 . 1 . . . . . 129 SER H . 50996 1 610 . 1 . 1 129 129 SER C C 13 172.211 0.005 . 1 . . . . . 129 SER C . 50996 1 611 . 1 . 1 129 129 SER CA C 13 55.643 0.007 . 1 . . . . . 129 SER CA . 50996 1 612 . 1 . 1 129 129 SER CB C 13 61.548 0.009 . 1 . . . . . 129 SER CB . 50996 1 613 . 1 . 1 129 129 SER N N 15 116.104 0.057 . 1 . . . . . 129 SER N . 50996 1 614 . 1 . 1 130 130 GLU H H 1 8.347 0.011 . 1 . . . . . 130 GLU H . 50996 1 615 . 1 . 1 130 130 GLU C C 13 173.869 0.001 . 1 . . . . . 130 GLU C . 50996 1 616 . 1 . 1 130 130 GLU CA C 13 53.913 0.000 . 1 . . . . . 130 GLU CA . 50996 1 617 . 1 . 1 130 130 GLU CB C 13 27.678 0.000 . 1 . . . . . 130 GLU CB . 50996 1 618 . 1 . 1 130 130 GLU N N 15 122.716 0.066 . 1 . . . . . 130 GLU N . 50996 1 619 . 1 . 1 131 131 GLU H H 1 8.269 0.014 . 1 . . . . . 131 GLU H . 50996 1 620 . 1 . 1 131 131 GLU C C 13 174.277 0.003 . 1 . . . . . 131 GLU C . 50996 1 621 . 1 . 1 131 131 GLU CA C 13 54.144 0.005 . 1 . . . . . 131 GLU CA . 50996 1 622 . 1 . 1 131 131 GLU CB C 13 27.679 0.003 . 1 . . . . . 131 GLU CB . 50996 1 623 . 1 . 1 131 131 GLU N N 15 121.500 0.090 . 1 . . . . . 131 GLU N . 50996 1 624 . 1 . 1 132 132 GLY H H 1 8.195 0.007 . 1 . . . . . 132 GLY H . 50996 1 625 . 1 . 1 132 132 GLY C C 13 171.260 0.002 . 1 . . . . . 132 GLY C . 50996 1 626 . 1 . 1 132 132 GLY CA C 13 42.785 0.002 . 1 . . . . . 132 GLY CA . 50996 1 627 . 1 . 1 132 132 GLY N N 15 109.400 0.030 . 1 . . . . . 132 GLY N . 50996 1 628 . 1 . 1 133 133 TYR H H 1 7.868 0.004 . 1 . . . . . 133 TYR H . 50996 1 629 . 1 . 1 133 133 TYR C C 13 173.124 0.001 . 1 . . . . . 133 TYR C . 50996 1 630 . 1 . 1 133 133 TYR CA C 13 55.342 0.000 . 1 . . . . . 133 TYR CA . 50996 1 631 . 1 . 1 133 133 TYR CB C 13 36.369 0.000 . 1 . . . . . 133 TYR CB . 50996 1 632 . 1 . 1 133 133 TYR N N 15 119.946 0.035 . 1 . . . . . 133 TYR N . 50996 1 633 . 1 . 1 134 134 GLN H H 1 8.054 0.009 . 1 . . . . . 134 GLN H . 50996 1 634 . 1 . 1 134 134 GLN C C 13 172.405 0.001 . 1 . . . . . 134 GLN C . 50996 1 635 . 1 . 1 134 134 GLN CA C 13 52.980 0.009 . 1 . . . . . 134 GLN CA . 50996 1 636 . 1 . 1 134 134 GLN CB C 13 27.295 0.024 . 1 . . . . . 134 GLN CB . 50996 1 637 . 1 . 1 134 134 GLN N N 15 122.110 0.037 . 1 . . . . . 134 GLN N . 50996 1 638 . 1 . 1 135 135 ASP H H 1 8.075 0.008 . 1 . . . . . 135 ASP H . 50996 1 639 . 1 . 1 135 135 ASP C C 13 172.834 0.003 . 1 . . . . . 135 ASP C . 50996 1 640 . 1 . 1 135 135 ASP CA C 13 51.539 0.002 . 1 . . . . . 135 ASP CA . 50996 1 641 . 1 . 1 135 135 ASP CB C 13 38.537 0.004 . 1 . . . . . 135 ASP CB . 50996 1 642 . 1 . 1 135 135 ASP N N 15 121.345 0.061 . 1 . . . . . 135 ASP N . 50996 1 643 . 1 . 1 136 136 TYR H H 1 7.875 0.007 . 1 . . . . . 136 TYR H . 50996 1 644 . 1 . 1 136 136 TYR C C 13 172.453 0.002 . 1 . . . . . 136 TYR C . 50996 1 645 . 1 . 1 136 136 TYR CA C 13 54.965 0.002 . 1 . . . . . 136 TYR CA . 50996 1 646 . 1 . 1 136 136 TYR CB C 13 36.616 0.011 . 1 . . . . . 136 TYR CB . 50996 1 647 . 1 . 1 136 136 TYR N N 15 120.332 0.050 . 1 . . . . . 136 TYR N . 50996 1 648 . 1 . 1 137 137 GLU H H 1 8.034 0.013 . 1 . . . . . 137 GLU H . 50996 1 649 . 1 . 1 137 137 GLU C C 13 171.207 0.000 . 1 . . . . . 137 GLU C . 50996 1 650 . 1 . 1 137 137 GLU CA C 13 50.959 0.000 . 1 . . . . . 137 GLU CA . 50996 1 651 . 1 . 1 137 137 GLU CB C 13 27.467 0.000 . 1 . . . . . 137 GLU CB . 50996 1 652 . 1 . 1 137 137 GLU N N 15 124.666 0.057 . 1 . . . . . 137 GLU N . 50996 1 653 . 1 . 1 138 138 PRO C C 13 174.310 0.000 . 1 . . . . . 138 PRO C . 50996 1 654 . 1 . 1 138 138 PRO CA C 13 60.465 0.000 . 1 . . . . . 138 PRO CA . 50996 1 655 . 1 . 1 138 138 PRO CB C 13 29.681 0.000 . 1 . . . . . 138 PRO CB . 50996 1 656 . 1 . 1 139 139 GLU H H 1 8.285 0.010 . 1 . . . . . 139 GLU H . 50996 1 657 . 1 . 1 139 139 GLU C C 13 172.691 0.003 . 1 . . . . . 139 GLU C . 50996 1 658 . 1 . 1 139 139 GLU CA C 13 53.950 0.057 . 1 . . . . . 139 GLU CA . 50996 1 659 . 1 . 1 139 139 GLU CB C 13 27.664 0.017 . 1 . . . . . 139 GLU CB . 50996 1 660 . 1 . 1 139 139 GLU N N 15 121.060 0.046 . 1 . . . . . 139 GLU N . 50996 1 661 . 1 . 1 140 140 ALA H H 1 7.760 0.005 . 1 . . . . . 140 ALA H . 50996 1 662 . 1 . 1 140 140 ALA C C 13 179.691 0.000 . 1 . . . . . 140 ALA C . 50996 1 663 . 1 . 1 140 140 ALA CA C 13 51.134 0.039 . 1 . . . . . 140 ALA CA . 50996 1 664 . 1 . 1 140 140 ALA CB C 13 17.900 0.000 . 1 . . . . . 140 ALA CB . 50996 1 665 . 1 . 1 140 140 ALA N N 15 130.352 0.034 . 1 . . . . . 140 ALA N . 50996 1 stop_ save_