data_25535 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25535 _Entry.Title ; Further exploration of the conformational space of alpha-synuclein fibrils: Solid-state NMR assignment of a high-pH polymorph ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-17 _Entry.Accession_date 2015-03-17 _Entry.Last_release_date 2016-06-30 _Entry.Original_release_date 2016-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Joeri Verasdonck . . . . 25535 2 Luc Bousset . . . . 25535 3 Julia Gath . . . . 25535 4 Ronald Melki . . . . 25535 5 Anja Boeckmann . . . . 25535 6 Beat Meier . H. . . 25535 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Meier group, ETH' . 25535 2 . 'Melki group, Gif-sur-Yvette' . 25535 3 . 'IBCP, Lyon' . 25535 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25535 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 207 25535 '15N chemical shifts' 58 25535 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-06-30 . original BMRB . 25535 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25535 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26318307 _Citation.Full_citation . _Citation.Title ; Further exploration of the conformational space of alpha-synuclein fibrils: Solid-state NMR of a high-pH polymorph ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5 _Citation.Page_last 12 _Citation.Year 2016 _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 Joeri Verasdonck . . . . 25535 1 2 Luc Bousset . . . . 25535 1 3 Julia Gath . . . . 25535 1 4 Ronald Melki . . . . 25535 1 5 Anja Boeckmann . . . . 25535 1 6 Beat Meier . H. . . 25535 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25535 _Assembly.ID 1 _Assembly.Name 'alpha-synuclein fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'alpha-synuclein, 1' 1 $alpha-synuclein A . yes 'amyloid fibril' no no . . . 25535 1 2 'alpha-synuclein, 2' 1 $alpha-synuclein A . yes 'amyloid fibril' no no . . . 25535 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-synuclein _Entity.Sf_category entity _Entity.Sf_framecode alpha-synuclein _Entity.Entry_ID 25535 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-synuclein _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 . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 MET . 25535 1 2 2 ASP . 25535 1 3 3 VAL . 25535 1 4 4 PHE . 25535 1 5 5 MET . 25535 1 6 6 LYS . 25535 1 7 7 GLY . 25535 1 8 8 LEU . 25535 1 9 9 SER . 25535 1 10 10 LYS . 25535 1 11 11 ALA . 25535 1 12 12 LYS . 25535 1 13 13 GLU . 25535 1 14 14 GLY . 25535 1 15 15 VAL . 25535 1 16 16 VAL . 25535 1 17 17 ALA . 25535 1 18 18 ALA . 25535 1 19 19 ALA . 25535 1 20 20 GLU . 25535 1 21 21 LYS . 25535 1 22 22 THR . 25535 1 23 23 LYS . 25535 1 24 24 GLN . 25535 1 25 25 GLY . 25535 1 26 26 VAL . 25535 1 27 27 ALA . 25535 1 28 28 GLU . 25535 1 29 29 ALA . 25535 1 30 30 ALA . 25535 1 31 31 GLY . 25535 1 32 32 LYS . 25535 1 33 33 THR . 25535 1 34 34 LYS . 25535 1 35 35 GLU . 25535 1 36 36 GLY . 25535 1 37 37 VAL . 25535 1 38 38 LEU . 25535 1 39 39 TYR . 25535 1 40 40 VAL . 25535 1 41 41 GLY . 25535 1 42 42 SER . 25535 1 43 43 LYS . 25535 1 44 44 THR . 25535 1 45 45 LYS . 25535 1 46 46 GLU . 25535 1 47 47 GLY . 25535 1 48 48 VAL . 25535 1 49 49 VAL . 25535 1 50 50 HIS . 25535 1 51 51 GLY . 25535 1 52 52 VAL . 25535 1 53 53 ALA . 25535 1 54 54 THR . 25535 1 55 55 VAL . 25535 1 56 56 ALA . 25535 1 57 57 GLU . 25535 1 58 58 LYS . 25535 1 59 59 THR . 25535 1 60 60 LYS . 25535 1 61 61 GLU . 25535 1 62 62 GLN . 25535 1 63 63 VAL . 25535 1 64 64 THR . 25535 1 65 65 ASN . 25535 1 66 66 VAL . 25535 1 67 67 GLY . 25535 1 68 68 GLY . 25535 1 69 69 ALA . 25535 1 70 70 VAL . 25535 1 71 71 VAL . 25535 1 72 72 THR . 25535 1 73 73 GLY . 25535 1 74 74 VAL . 25535 1 75 75 THR . 25535 1 76 76 ALA . 25535 1 77 77 VAL . 25535 1 78 78 ALA . 25535 1 79 79 GLN . 25535 1 80 80 LYS . 25535 1 81 81 THR . 25535 1 82 82 VAL . 25535 1 83 83 GLU . 25535 1 84 84 GLY . 25535 1 85 85 ALA . 25535 1 86 86 GLY . 25535 1 87 87 SER . 25535 1 88 88 ILE . 25535 1 89 89 ALA . 25535 1 90 90 ALA . 25535 1 91 91 ALA . 25535 1 92 92 THR . 25535 1 93 93 GLY . 25535 1 94 94 PHE . 25535 1 95 95 VAL . 25535 1 96 96 LYS . 25535 1 97 97 LYS . 25535 1 98 98 ASP . 25535 1 99 99 GLN . 25535 1 100 100 LEU . 25535 1 101 101 GLY . 25535 1 102 102 LYS . 25535 1 103 103 ASN . 25535 1 104 104 GLU . 25535 1 105 105 GLU . 25535 1 106 106 GLY . 25535 1 107 107 ALA . 25535 1 108 108 PRO . 25535 1 109 109 GLN . 25535 1 110 110 GLU . 25535 1 111 111 GLY . 25535 1 112 112 ILE . 25535 1 113 113 LEU . 25535 1 114 114 GLU . 25535 1 115 115 ASP . 25535 1 116 116 MET . 25535 1 117 117 PRO . 25535 1 118 118 VAL . 25535 1 119 119 ASP . 25535 1 120 120 PRO . 25535 1 121 121 ASP . 25535 1 122 122 ASN . 25535 1 123 123 GLU . 25535 1 124 124 ALA . 25535 1 125 125 TYR . 25535 1 126 126 GLU . 25535 1 127 127 MET . 25535 1 128 128 PRO . 25535 1 129 129 SER . 25535 1 130 130 GLU . 25535 1 131 131 GLU . 25535 1 132 132 GLY . 25535 1 133 133 TYR . 25535 1 134 134 GLN . 25535 1 135 135 ASP . 25535 1 136 136 TYR . 25535 1 137 137 GLU . 25535 1 138 138 PRO . 25535 1 139 139 GLU . 25535 1 140 140 ALA . 25535 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 25535 1 . ASP 2 2 25535 1 . VAL 3 3 25535 1 . PHE 4 4 25535 1 . MET 5 5 25535 1 . LYS 6 6 25535 1 . GLY 7 7 25535 1 . LEU 8 8 25535 1 . SER 9 9 25535 1 . LYS 10 10 25535 1 . ALA 11 11 25535 1 . LYS 12 12 25535 1 . GLU 13 13 25535 1 . GLY 14 14 25535 1 . VAL 15 15 25535 1 . VAL 16 16 25535 1 . ALA 17 17 25535 1 . ALA 18 18 25535 1 . ALA 19 19 25535 1 . GLU 20 20 25535 1 . LYS 21 21 25535 1 . THR 22 22 25535 1 . LYS 23 23 25535 1 . GLN 24 24 25535 1 . GLY 25 25 25535 1 . VAL 26 26 25535 1 . ALA 27 27 25535 1 . GLU 28 28 25535 1 . ALA 29 29 25535 1 . ALA 30 30 25535 1 . GLY 31 31 25535 1 . LYS 32 32 25535 1 . THR 33 33 25535 1 . LYS 34 34 25535 1 . GLU 35 35 25535 1 . GLY 36 36 25535 1 . VAL 37 37 25535 1 . LEU 38 38 25535 1 . TYR 39 39 25535 1 . VAL 40 40 25535 1 . GLY 41 41 25535 1 . SER 42 42 25535 1 . LYS 43 43 25535 1 . THR 44 44 25535 1 . LYS 45 45 25535 1 . GLU 46 46 25535 1 . GLY 47 47 25535 1 . VAL 48 48 25535 1 . VAL 49 49 25535 1 . HIS 50 50 25535 1 . GLY 51 51 25535 1 . VAL 52 52 25535 1 . ALA 53 53 25535 1 . THR 54 54 25535 1 . VAL 55 55 25535 1 . ALA 56 56 25535 1 . GLU 57 57 25535 1 . LYS 58 58 25535 1 . THR 59 59 25535 1 . LYS 60 60 25535 1 . GLU 61 61 25535 1 . GLN 62 62 25535 1 . VAL 63 63 25535 1 . THR 64 64 25535 1 . ASN 65 65 25535 1 . VAL 66 66 25535 1 . GLY 67 67 25535 1 . GLY 68 68 25535 1 . ALA 69 69 25535 1 . VAL 70 70 25535 1 . VAL 71 71 25535 1 . THR 72 72 25535 1 . GLY 73 73 25535 1 . VAL 74 74 25535 1 . THR 75 75 25535 1 . ALA 76 76 25535 1 . VAL 77 77 25535 1 . ALA 78 78 25535 1 . GLN 79 79 25535 1 . LYS 80 80 25535 1 . THR 81 81 25535 1 . VAL 82 82 25535 1 . GLU 83 83 25535 1 . GLY 84 84 25535 1 . ALA 85 85 25535 1 . GLY 86 86 25535 1 . SER 87 87 25535 1 . ILE 88 88 25535 1 . ALA 89 89 25535 1 . ALA 90 90 25535 1 . ALA 91 91 25535 1 . THR 92 92 25535 1 . GLY 93 93 25535 1 . PHE 94 94 25535 1 . VAL 95 95 25535 1 . LYS 96 96 25535 1 . LYS 97 97 25535 1 . ASP 98 98 25535 1 . GLN 99 99 25535 1 . LEU 100 100 25535 1 . GLY 101 101 25535 1 . LYS 102 102 25535 1 . ASN 103 103 25535 1 . GLU 104 104 25535 1 . GLU 105 105 25535 1 . GLY 106 106 25535 1 . ALA 107 107 25535 1 . PRO 108 108 25535 1 . GLN 109 109 25535 1 . GLU 110 110 25535 1 . GLY 111 111 25535 1 . ILE 112 112 25535 1 . LEU 113 113 25535 1 . GLU 114 114 25535 1 . ASP 115 115 25535 1 . MET 116 116 25535 1 . PRO 117 117 25535 1 . VAL 118 118 25535 1 . ASP 119 119 25535 1 . PRO 120 120 25535 1 . ASP 121 121 25535 1 . ASN 122 122 25535 1 . GLU 123 123 25535 1 . ALA 124 124 25535 1 . TYR 125 125 25535 1 . GLU 126 126 25535 1 . MET 127 127 25535 1 . PRO 128 128 25535 1 . SER 129 129 25535 1 . GLU 130 130 25535 1 . GLU 131 131 25535 1 . GLY 132 132 25535 1 . TYR 133 133 25535 1 . GLN 134 134 25535 1 . ASP 135 135 25535 1 . TYR 136 136 25535 1 . GLU 137 137 25535 1 . PRO 138 138 25535 1 . GLU 139 139 25535 1 . ALA 140 140 25535 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25535 _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 $alpha-synuclein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25535 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25535 _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 $alpha-synuclein . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 25535 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25535 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system none _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha-synuclein '[U-100% 13C; U-100% 15N]' . . 1 $alpha-synuclein . protein 25 . . mg . . . . 25535 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 25535 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 9.4 . pH 25535 1 pressure 1 . atm 25535 1 temperature 283 . K 25535 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25535 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25535 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25535 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25535 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25535 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 25535 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25535 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 DARR no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 2 NCA no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 3 NCO no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 4 NCACB no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 5 CANCO no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 6 NCOCA no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 7 NCACO no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 8 CCC no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25535 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25535 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25535 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25535 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25535 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DARR 1 $sample_1 solid 25535 1 2 NCA 1 $sample_1 solid 25535 1 3 NCO 1 $sample_1 solid 25535 1 5 CANCO 1 $sample_1 solid 25535 1 6 NCOCA 1 $sample_1 solid 25535 1 7 NCACO 1 $sample_1 solid 25535 1 8 CCC 1 $sample_1 solid 25535 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 40 40 VAL C C 13 177.448 0.127 . 1 . . . . 40 Val C . 25535 1 2 . 1 1 40 40 VAL CA C 13 60.223 0.103 . 1 . . . . 40 Val CA . 25535 1 3 . 1 1 40 40 VAL CB C 13 35.547 0.051 . 1 . . . . 40 Val CB . 25535 1 4 . 1 1 40 40 VAL CG1 C 13 21.977 0.037 . 2 . . . . 40 Val CG1 . 25535 1 5 . 1 1 40 40 VAL CG2 C 13 21.122 0.093 . 2 . . . . 40 Val CG2 . 25535 1 6 . 1 1 40 40 VAL N N 15 126.192 0.043 . 1 . . . . 40 Val N . 25535 1 7 . 1 1 41 41 GLY C C 13 174.927 0.053 . 1 . . . . 41 Gly C . 25535 1 8 . 1 1 41 41 GLY CA C 13 48.091 0.134 . 1 . . . . 41 Gly CA . 25535 1 9 . 1 1 41 41 GLY N N 15 119.660 0.220 . 1 . . . . 41 Gly N . 25535 1 10 . 1 1 42 42 SER C C 13 171.916 0.071 . 1 . . . . 42 Ser C . 25535 1 11 . 1 1 42 42 SER CA C 13 58.931 0.057 . 1 . . . . 42 Ser CA . 25535 1 12 . 1 1 42 42 SER CB C 13 68.878 0.084 . 1 . . . . 42 Ser CB . 25535 1 13 . 1 1 42 42 SER N N 15 113.521 0.111 . 1 . . . . 42 Ser N . 25535 1 14 . 1 1 43 43 LYS C C 13 176.022 0.049 . 1 . . . . 43 Lys C . 25535 1 15 . 1 1 43 43 LYS CA C 13 55.052 0.087 . 1 . . . . 43 Lys CA . 25535 1 16 . 1 1 43 43 LYS CB C 13 37.661 0.123 . 1 . . . . 43 Lys CB . 25535 1 17 . 1 1 43 43 LYS CD C 13 30.373 0.079 . 1 . . . . 43 Lys CD . 25535 1 18 . 1 1 43 43 LYS CE C 13 42.003 0.053 . 1 . . . . 43 Lys CE . 25535 1 19 . 1 1 43 43 LYS CG C 13 25.777 0.090 . 1 . . . . 43 Lys CG . 25535 1 20 . 1 1 43 43 LYS N N 15 118.141 0.137 . 1 . . . . 43 Lys N . 25535 1 21 . 1 1 44 44 THR C C 13 175.515 0.074 . 1 . . . . 44 Thr C . 25535 1 22 . 1 1 44 44 THR CA C 13 58.863 0.116 . 1 . . . . 44 Thr CA . 25535 1 23 . 1 1 44 44 THR CB C 13 71.088 0.047 . 1 . . . . 44 Thr CB . 25535 1 24 . 1 1 44 44 THR CG2 C 13 21.419 0.103 . 1 . . . . 44 Thr CG2 . 25535 1 25 . 1 1 44 44 THR N N 15 110.579 0.221 . 1 . . . . 44 Thr N . 25535 1 26 . 1 1 45 45 LYS C C 13 174.669 0.139 . 1 . . . . 45 Lys C . 25535 1 27 . 1 1 45 45 LYS CA C 13 56.462 0.118 . 1 . . . . 45 Lys CA . 25535 1 28 . 1 1 45 45 LYS CB C 13 37.477 0.064 . 1 . . . . 45 Lys CB . 25535 1 29 . 1 1 45 45 LYS CD C 13 31.002 0.145 . 1 . . . . 45 Lys CD . 25535 1 30 . 1 1 45 45 LYS CE C 13 42.393 0.083 . 1 . . . . 45 Lys CE . 25535 1 31 . 1 1 45 45 LYS CG C 13 27.303 0.104 . 1 . . . . 45 Lys CG . 25535 1 32 . 1 1 45 45 LYS N N 15 122.531 0.197 . 1 . . . . 45 Lys N . 25535 1 33 . 1 1 46 46 GLU C C 13 174.969 0.067 . 1 . . . . 46 Glu C . 25535 1 34 . 1 1 46 46 GLU CA C 13 53.606 0.081 . 1 . . . . 46 Glu CA . 25535 1 35 . 1 1 46 46 GLU CB C 13 34.470 0.123 . 1 . . . . 46 Glu CB . 25535 1 36 . 1 1 46 46 GLU CD C 13 184.695 0.029 . 1 . . . . 46 Glu CD . 25535 1 37 . 1 1 46 46 GLU CG C 13 36.395 0.091 . 1 . . . . 46 Glu CG . 25535 1 38 . 1 1 46 46 GLU N N 15 126.044 0.135 . 1 . . . . 46 Glu N . 25535 1 39 . 1 1 47 47 GLY C C 13 172.200 0.070 . 1 . . . . 47 Gly C . 25535 1 40 . 1 1 47 47 GLY CA C 13 48.286 0.071 . 1 . . . . 47 Gly CA . 25535 1 41 . 1 1 47 47 GLY N N 15 115.840 0.065 . 1 . . . . 47 Gly N . 25535 1 42 . 1 1 48 48 VAL C C 13 173.770 0.104 . 1 . . . . 48 Val C . 25535 1 43 . 1 1 48 48 VAL CA C 13 59.291 0.072 . 1 . . . . 48 Val CA . 25535 1 44 . 1 1 48 48 VAL CB C 13 37.277 0.085 . 1 . . . . 48 Val CB . 25535 1 45 . 1 1 48 48 VAL CG1 C 13 21.382 0.057 . 2 . . . . 48 Val CG1 . 25535 1 46 . 1 1 48 48 VAL CG2 C 13 23.465 0.073 . 2 . . . . 48 Val CG2 . 25535 1 47 . 1 1 48 48 VAL N N 15 119.771 0.085 . 1 . . . . 48 Val N . 25535 1 48 . 1 1 49 49 VAL C C 13 174.948 0.054 . 1 . . . . 49 Val C . 25535 1 49 . 1 1 49 49 VAL CA C 13 59.675 0.112 . 1 . . . . 49 Val CA . 25535 1 50 . 1 1 49 49 VAL CB C 13 35.651 0.046 . 1 . . . . 49 Val CB . 25535 1 51 . 1 1 49 49 VAL CG1 C 13 21.300 0.077 . 2 . . . . 49 Val CG1 . 25535 1 52 . 1 1 49 49 VAL CG2 C 13 23.168 0.068 . 2 . . . . 49 Val CG2 . 25535 1 53 . 1 1 49 49 VAL N N 15 125.971 0.140 . 1 . . . . 49 Val N . 25535 1 54 . 1 1 50 50 HIS C C 13 174.542 0.098 . 1 . . . . 50 His C . 25535 1 55 . 1 1 50 50 HIS CA C 13 53.734 0.086 . 1 . . . . 50 His CA . 25535 1 56 . 1 1 50 50 HIS CB C 13 30.226 0.080 . 1 . . . . 50 His CB . 25535 1 57 . 1 1 50 50 HIS N N 15 119.077 0.210 . 1 . . . . 50 His N . 25535 1 58 . 1 1 51 51 GLY C C 13 171.847 0.086 . 1 . . . . 51 Gly C . 25535 1 59 . 1 1 51 51 GLY CA C 13 48.769 0.097 . 1 . . . . 51 Gly CA . 25535 1 60 . 1 1 51 51 GLY N N 15 109.811 0.104 . 1 . . . . 51 Gly N . 25535 1 61 . 1 1 52 52 VAL C C 13 172.979 0.091 . 1 . . . . 52 Val C . 25535 1 62 . 1 1 52 52 VAL CA C 13 59.915 0.091 . 1 . . . . 52 Val CA . 25535 1 63 . 1 1 52 52 VAL CB C 13 35.663 0.056 . 1 . . . . 52 Val CB . 25535 1 64 . 1 1 52 52 VAL CG1 C 13 20.157 0.059 . 2 . . . . 52 Val CG1 . 25535 1 65 . 1 1 52 52 VAL CG2 C 13 20.813 0.130 . 2 . . . . 52 Val CG2 . 25535 1 66 . 1 1 52 52 VAL N N 15 122.201 0.112 . 1 . . . . 52 Val N . 25535 1 67 . 1 1 53 53 ALA C C 13 176.213 0.066 . 1 . . . . 53 Ala C . 25535 1 68 . 1 1 53 53 ALA CA C 13 49.431 0.070 . 1 . . . . 53 Ala CA . 25535 1 69 . 1 1 53 53 ALA CB C 13 23.209 0.082 . 1 . . . . 53 Ala CB . 25535 1 70 . 1 1 53 53 ALA N N 15 129.725 0.063 . 1 . . . . 53 Ala N . 25535 1 71 . 1 1 54 54 THR C C 13 173.305 0.076 . 1 . . . . 54 Thr C . 25535 1 72 . 1 1 54 54 THR CA C 13 58.527 0.071 . 1 . . . . 54 Thr CA . 25535 1 73 . 1 1 54 54 THR CB C 13 71.449 0.055 . 1 . . . . 54 Thr CB . 25535 1 74 . 1 1 54 54 THR CG2 C 13 20.401 0.096 . 1 . . . . 54 Thr CG2 . 25535 1 75 . 1 1 54 54 THR N N 15 111.958 0.124 . 1 . . . . 54 Thr N . 25535 1 76 . 1 1 55 55 VAL C C 13 174.948 0.058 . 1 . . . . 55 Val C . 25535 1 77 . 1 1 55 55 VAL CA C 13 61.251 0.078 . 1 . . . . 55 Val CA . 25535 1 78 . 1 1 55 55 VAL CB C 13 36.281 0.083 . 1 . . . . 55 Val CB . 25535 1 79 . 1 1 55 55 VAL CG1 C 13 21.923 0.071 . 2 . . . . 55 Val CG1 . 25535 1 80 . 1 1 55 55 VAL CG2 C 13 22.841 0.066 . 2 . . . . 55 Val CG2 . 25535 1 81 . 1 1 55 55 VAL N N 15 120.510 0.079 . 1 . . . . 55 Val N . 25535 1 82 . 1 1 56 56 ALA C C 13 176.051 0.079 . 1 . . . . 56 Ala C . 25535 1 83 . 1 1 56 56 ALA CA C 13 50.511 0.057 . 1 . . . . 56 Ala CA . 25535 1 84 . 1 1 56 56 ALA CB C 13 21.592 0.048 . 1 . . . . 56 Ala CB . 25535 1 85 . 1 1 56 56 ALA N N 15 133.015 0.097 . 1 . . . . 56 Ala N . 25535 1 86 . 1 1 57 57 GLU C C 13 175.666 0.045 . 1 . . . . 57 Glu C . 25535 1 87 . 1 1 57 57 GLU CA C 13 53.782 0.089 . 1 . . . . 57 Glu CA . 25535 1 88 . 1 1 57 57 GLU N N 15 119.491 0.109 . 1 . . . . 57 Glu N . 25535 1 89 . 1 1 58 58 LYS C C 13 174.960 0.069 . 1 . . . . 58 Lys C . 25535 1 90 . 1 1 58 58 LYS CA C 13 57.894 0.059 . 1 . . . . 58 Lys CA . 25535 1 91 . 1 1 58 58 LYS CB C 13 30.203 0.071 . 1 . . . . 58 Lys CB . 25535 1 92 . 1 1 58 58 LYS CD C 13 31.199 0.031 . 1 . . . . 58 Lys CD . 25535 1 93 . 1 1 58 58 LYS CE C 13 42.274 0.090 . 1 . . . . 58 Lys CE . 25535 1 94 . 1 1 58 58 LYS CG C 13 27.879 0.110 . 1 . . . . 58 Lys CG . 25535 1 95 . 1 1 58 58 LYS N N 15 117.001 0.297 . 1 . . . . 58 Lys N . 25535 1 96 . 1 1 59 59 THR C C 13 174.486 0.082 . 1 . . . . 59 Thr C . 25535 1 97 . 1 1 59 59 THR CA C 13 61.070 0.050 . 1 . . . . 59 Thr CA . 25535 1 98 . 1 1 59 59 THR CB C 13 69.365 0.044 . 1 . . . . 59 Thr CB . 25535 1 99 . 1 1 59 59 THR CG2 C 13 23.366 0.073 . 1 . . . . 59 Thr CG2 . 25535 1 100 . 1 1 59 59 THR N N 15 106.530 0.065 . 1 . . . . 59 Thr N . 25535 1 101 . 1 1 60 60 LYS C C 13 175.103 0.069 . 1 . . . . 60 Lys C . 25535 1 102 . 1 1 60 60 LYS CA C 13 55.879 0.069 . 1 . . . . 60 Lys CA . 25535 1 103 . 1 1 60 60 LYS CB C 13 36.670 0.064 . 1 . . . . 60 Lys CB . 25535 1 104 . 1 1 60 60 LYS CD C 13 30.010 0.023 . 1 . . . . 60 Lys CD . 25535 1 105 . 1 1 60 60 LYS CG C 13 25.919 0.060 . 1 . . . . 60 Lys CG . 25535 1 106 . 1 1 60 60 LYS N N 15 121.617 0.058 . 1 . . . . 60 Lys N . 25535 1 107 . 1 1 61 61 GLU C C 13 174.294 0.059 . 1 . . . . 61 Glu C . 25535 1 108 . 1 1 61 61 GLU CA C 13 54.829 0.098 . 1 . . . . 61 Glu CA . 25535 1 109 . 1 1 61 61 GLU CB C 13 32.242 0.018 . 1 . . . . 61 Glu CB . 25535 1 110 . 1 1 61 61 GLU N N 15 127.949 0.202 . 1 . . . . 61 Glu N . 25535 1 111 . 1 1 62 62 GLN C C 13 173.618 0.078 . 1 . . . . 62 Gln C . 25535 1 112 . 1 1 62 62 GLN CA C 13 54.455 0.076 . 1 . . . . 62 Gln CA . 25535 1 113 . 1 1 62 62 GLN CB C 13 32.272 0.065 . 1 . . . . 62 Gln CB . 25535 1 114 . 1 1 62 62 GLN CD C 13 179.565 0.061 . 1 . . . . 62 Gln CD . 25535 1 115 . 1 1 62 62 GLN CG C 13 34.252 0.063 . 1 . . . . 62 Gln CG . 25535 1 116 . 1 1 62 62 GLN N N 15 129.054 0.139 . 1 . . . . 62 Gln N . 25535 1 117 . 1 1 62 62 GLN NE2 N 15 111.456 0.099 . 1 . . . . 62 Gln NE2 . 25535 1 118 . 1 1 63 63 VAL C C 13 175.051 0.037 . 1 . . . . 63 Val C . 25535 1 119 . 1 1 63 63 VAL CA C 13 61.200 0.089 . 1 . . . . 63 Val CA . 25535 1 120 . 1 1 63 63 VAL CB C 13 35.477 0.092 . 1 . . . . 63 Val CB . 25535 1 121 . 1 1 63 63 VAL CG2 C 13 20.489 0.053 . 1 . . . . 63 Val CG2 . 25535 1 122 . 1 1 63 63 VAL N N 15 125.831 0.125 . 1 . . . . 63 Val N . 25535 1 123 . 1 1 64 64 THR C C 13 172.309 0.055 . 1 . . . . 64 Thr C . 25535 1 124 . 1 1 64 64 THR CA C 13 62.444 0.077 . 1 . . . . 64 Thr CA . 25535 1 125 . 1 1 64 64 THR CB C 13 69.722 0.064 . 1 . . . . 64 Thr CB . 25535 1 126 . 1 1 64 64 THR CG2 C 13 21.508 0.052 . 1 . . . . 64 Thr CG2 . 25535 1 127 . 1 1 64 64 THR N N 15 127.128 0.139 . 1 . . . . 64 Thr N . 25535 1 128 . 1 1 65 65 ASN C C 13 172.456 0.053 . 1 . . . . 65 Asn C . 25535 1 129 . 1 1 65 65 ASN CA C 13 52.396 0.072 . 1 . . . . 65 Asn CA . 25535 1 130 . 1 1 65 65 ASN CB C 13 42.818 0.084 . 1 . . . . 65 Asn CB . 25535 1 131 . 1 1 65 65 ASN CG C 13 174.315 0.051 . 1 . . . . 65 Asn CG . 25535 1 132 . 1 1 65 65 ASN N N 15 126.512 0.107 . 1 . . . . 65 Asn N . 25535 1 133 . 1 1 65 65 ASN ND2 N 15 115.056 0.046 . 1 . . . . 65 Asn ND2 . 25535 1 134 . 1 1 66 66 VAL C C 13 177.787 0.063 . 1 . . . . 66 Val C . 25535 1 135 . 1 1 66 66 VAL CA C 13 60.389 0.064 . 1 . . . . 66 Val CA . 25535 1 136 . 1 1 66 66 VAL CB C 13 34.108 0.086 . 1 . . . . 66 Val CB . 25535 1 137 . 1 1 66 66 VAL CG1 C 13 19.993 0.044 . 2 . . . . 66 Val CG1 . 25535 1 138 . 1 1 66 66 VAL CG2 C 13 21.161 0.058 . 2 . . . . 66 Val CG2 . 25535 1 139 . 1 1 66 66 VAL N N 15 126.904 0.234 . 1 . . . . 66 Val N . 25535 1 140 . 1 1 67 67 GLY C C 13 172.530 0.067 . 1 . . . . 67 Gly C . 25535 1 141 . 1 1 67 67 GLY CA C 13 47.309 0.112 . 1 . . . . 67 Gly CA . 25535 1 142 . 1 1 67 67 GLY N N 15 112.410 0.085 . 1 . . . . 67 Gly N . 25535 1 143 . 1 1 68 68 GLY C C 13 173.593 0.065 . 1 . . . . 68 Gly C . 25535 1 144 . 1 1 68 68 GLY CA C 13 45.094 0.074 . 1 . . . . 68 Gly CA . 25535 1 145 . 1 1 68 68 GLY N N 15 99.373 0.117 . 1 . . . . 68 Gly N . 25535 1 146 . 1 1 69 69 ALA C C 13 175.180 0.055 . 1 . . . . 69 Ala C . 25535 1 147 . 1 1 69 69 ALA CA C 13 50.472 0.077 . 1 . . . . 69 Ala CA . 25535 1 148 . 1 1 69 69 ALA CB C 13 24.947 0.062 . 1 . . . . 69 Ala CB . 25535 1 149 . 1 1 69 69 ALA N N 15 127.226 0.071 . 1 . . . . 69 Ala N . 25535 1 150 . 1 1 70 70 VAL C C 13 174.199 0.049 . 1 . . . . 70 Val C . 25535 1 151 . 1 1 70 70 VAL CA C 13 60.028 0.079 . 1 . . . . 70 Val CA . 25535 1 152 . 1 1 70 70 VAL CB C 13 36.759 0.079 . 1 . . . . 70 Val CB . 25535 1 153 . 1 1 70 70 VAL CG1 C 13 21.201 0.092 . 2 . . . . 70 Val CG1 . 25535 1 154 . 1 1 70 70 VAL CG2 C 13 21.728 0.056 . 2 . . . . 70 Val CG2 . 25535 1 155 . 1 1 70 70 VAL N N 15 119.493 0.116 . 1 . . . . 70 Val N . 25535 1 156 . 1 1 71 71 VAL C C 13 174.960 0.059 . 1 . . . . 71 Val C . 25535 1 157 . 1 1 71 71 VAL CA C 13 60.391 0.078 . 1 . . . . 71 Val CA . 25535 1 158 . 1 1 71 71 VAL CB C 13 35.522 0.058 . 1 . . . . 71 Val CB . 25535 1 159 . 1 1 71 71 VAL N N 15 126.219 0.215 . 1 . . . . 71 Val N . 25535 1 160 . 1 1 73 73 GLY C C 13 174.992 0.040 . 1 . . . . 73 Gly C . 25535 1 161 . 1 1 73 73 GLY CA C 13 49.133 0.061 . 1 . . . . 73 Gly CA . 25535 1 162 . 1 1 73 73 GLY N N 15 111.984 0.108 . 1 . . . . 73 Gly N . 25535 1 163 . 1 1 74 74 VAL C C 13 174.671 0.058 . 1 . . . . 74 Val C . 25535 1 164 . 1 1 74 74 VAL CA C 13 61.170 0.037 . 1 . . . . 74 Val CA . 25535 1 165 . 1 1 74 74 VAL CB C 13 34.351 0.005 . 1 . . . . 74 Val CB . 25535 1 166 . 1 1 74 74 VAL CG2 C 13 21.834 0.037 . 1 . . . . 74 Val CG2 . 25535 1 167 . 1 1 74 74 VAL N N 15 125.374 0.083 . 1 . . . . 74 Val N . 25535 1 168 . 1 1 75 75 THR C C 13 173.772 0.072 . 1 . . . . 75 Thr C . 25535 1 169 . 1 1 75 75 THR CA C 13 60.450 0.067 . 1 . . . . 75 Thr CA . 25535 1 170 . 1 1 75 75 THR CB C 13 72.179 0.049 . 1 . . . . 75 Thr CB . 25535 1 171 . 1 1 75 75 THR CG2 C 13 20.803 0.093 . 1 . . . . 75 Thr CG2 . 25535 1 172 . 1 1 75 75 THR N N 15 123.877 0.177 . 1 . . . . 75 Thr N . 25535 1 173 . 1 1 76 76 ALA C C 13 173.908 0.048 . 1 . . . . 76 Ala C . 25535 1 174 . 1 1 76 76 ALA CA C 13 51.684 0.066 . 1 . . . . 76 Ala CA . 25535 1 175 . 1 1 76 76 ALA CB C 13 15.658 0.046 . 1 . . . . 76 Ala CB . 25535 1 176 . 1 1 76 76 ALA N N 15 127.160 0.137 . 1 . . . . 76 Ala N . 25535 1 177 . 1 1 77 77 VAL C C 13 173.405 0.078 . 1 . . . . 77 Val C . 25535 1 178 . 1 1 77 77 VAL CA C 13 59.074 0.082 . 1 . . . . 77 Val CA . 25535 1 179 . 1 1 77 77 VAL CB C 13 35.105 0.057 . 1 . . . . 77 Val CB . 25535 1 180 . 1 1 77 77 VAL CG2 C 13 22.286 0.087 . 1 . . . . 77 Val CG2 . 25535 1 181 . 1 1 77 77 VAL N N 15 116.793 0.089 . 1 . . . . 77 Val N . 25535 1 182 . 1 1 78 78 ALA C C 13 176.871 0.061 . 1 . . . . 78 Ala C . 25535 1 183 . 1 1 78 78 ALA CA C 13 50.299 0.064 . 1 . . . . 78 Ala CA . 25535 1 184 . 1 1 78 78 ALA CB C 13 25.680 0.072 . 1 . . . . 78 Ala CB . 25535 1 185 . 1 1 78 78 ALA N N 15 125.821 0.210 . 1 . . . . 78 Ala N . 25535 1 186 . 1 1 79 79 GLN C C 13 173.599 0.074 . 1 . . . . 79 Gln C . 25535 1 187 . 1 1 79 79 GLN CA C 13 54.444 0.073 . 1 . . . . 79 Gln CA . 25535 1 188 . 1 1 79 79 GLN CB C 13 32.266 0.073 . 1 . . . . 79 Gln CB . 25535 1 189 . 1 1 79 79 GLN CD C 13 179.452 0.054 . 1 . . . . 79 Gln CD . 25535 1 190 . 1 1 79 79 GLN CG C 13 30.216 0.066 . 1 . . . . 79 Gln CG . 25535 1 191 . 1 1 79 79 GLN N N 15 109.219 0.068 . 1 . . . . 79 Gln N . 25535 1 192 . 1 1 79 79 GLN NE2 N 15 112.920 0.128 . 1 . . . . 79 Gln NE2 . 25535 1 193 . 1 1 80 80 LYS C C 13 174.155 0.066 . 1 . . . . 80 Lys C . 25535 1 194 . 1 1 80 80 LYS CA C 13 54.635 0.081 . 1 . . . . 80 Lys CA . 25535 1 195 . 1 1 80 80 LYS CB C 13 36.611 0.086 . 1 . . . . 80 Lys CB . 25535 1 196 . 1 1 80 80 LYS CD C 13 30.409 0.084 . 1 . . . . 80 Lys CD . 25535 1 197 . 1 1 80 80 LYS CE C 13 42.740 0.083 . 1 . . . . 80 Lys CE . 25535 1 198 . 1 1 80 80 LYS CG C 13 26.581 0.049 . 1 . . . . 80 Lys CG . 25535 1 199 . 1 1 80 80 LYS N N 15 118.253 0.144 . 1 . . . . 80 Lys N . 25535 1 200 . 1 1 81 81 THR C C 13 173.043 0.098 . 1 . . . . 81 Thr C . 25535 1 201 . 1 1 81 81 THR CA C 13 62.125 0.093 . 1 . . . . 81 Thr CA . 25535 1 202 . 1 1 81 81 THR CB C 13 70.152 0.061 . 1 . . . . 81 Thr CB . 25535 1 203 . 1 1 81 81 THR CG2 C 13 22.512 0.066 . 1 . . . . 81 Thr CG2 . 25535 1 204 . 1 1 81 81 THR N N 15 125.693 0.109 . 1 . . . . 81 Thr N . 25535 1 205 . 1 1 82 82 VAL C C 13 174.460 0.069 . 1 . . . . 82 Val C . 25535 1 206 . 1 1 82 82 VAL CA C 13 61.045 0.079 . 1 . . . . 82 Val CA . 25535 1 207 . 1 1 82 82 VAL CB C 13 34.571 0.088 . 1 . . . . 82 Val CB . 25535 1 208 . 1 1 82 82 VAL CG1 C 13 20.587 0.023 . 2 . . . . 82 Val CG1 . 25535 1 209 . 1 1 82 82 VAL CG2 C 13 21.529 0.109 . 2 . . . . 82 Val CG2 . 25535 1 210 . 1 1 82 82 VAL N N 15 125.748 0.140 . 1 . . . . 82 Val N . 25535 1 211 . 1 1 83 83 GLU C C 13 173.940 0.064 . 1 . . . . 83 Glu C . 25535 1 212 . 1 1 83 83 GLU CA C 13 57.555 0.064 . 1 . . . . 83 Glu CA . 25535 1 213 . 1 1 83 83 GLU CB C 13 26.478 0.060 . 1 . . . . 83 Glu CB . 25535 1 214 . 1 1 83 83 GLU CD C 13 183.852 0.064 . 1 . . . . 83 Glu CD . 25535 1 215 . 1 1 83 83 GLU CG C 13 37.538 0.070 . 1 . . . . 83 Glu CG . 25535 1 216 . 1 1 83 83 GLU N N 15 123.880 0.077 . 1 . . . . 83 Glu N . 25535 1 217 . 1 1 84 84 GLY C C 13 169.994 0.065 . 1 . . . . 84 Gly C . 25535 1 218 . 1 1 84 84 GLY CA C 13 44.017 0.061 . 1 . . . . 84 Gly CA . 25535 1 219 . 1 1 84 84 GLY N N 15 105.174 0.132 . 1 . . . . 84 Gly N . 25535 1 220 . 1 1 85 85 ALA C C 13 178.388 0.127 . 1 . . . . 85 Ala C . 25535 1 221 . 1 1 85 85 ALA CA C 13 51.916 0.062 . 1 . . . . 85 Ala CA . 25535 1 222 . 1 1 85 85 ALA CB C 13 19.135 0.089 . 1 . . . . 85 Ala CB . 25535 1 223 . 1 1 85 85 ALA N N 15 119.200 0.043 . 1 . . . . 85 Ala N . 25535 1 224 . 1 1 86 86 GLY C C 13 173.888 0.071 . 1 . . . . 86 Gly C . 25535 1 225 . 1 1 86 86 GLY CA C 13 45.155 0.069 . 1 . . . . 86 Gly CA . 25535 1 226 . 1 1 86 86 GLY N N 15 114.235 0.172 . 1 . . . . 86 Gly N . 25535 1 227 . 1 1 87 87 SER C C 13 173.054 0.070 . 1 . . . . 87 Ser C . 25535 1 228 . 1 1 87 87 SER CA C 13 56.428 0.071 . 1 . . . . 87 Ser CA . 25535 1 229 . 1 1 87 87 SER CB C 13 65.451 0.051 . 1 . . . . 87 Ser CB . 25535 1 230 . 1 1 87 87 SER N N 15 121.795 0.099 . 1 . . . . 87 Ser N . 25535 1 231 . 1 1 88 88 ILE C C 13 175.263 0.070 . 1 . . . . 88 Ile C . 25535 1 232 . 1 1 88 88 ILE CA C 13 59.389 0.069 . 1 . . . . 88 Ile CA . 25535 1 233 . 1 1 88 88 ILE CB C 13 41.983 0.084 . 1 . . . . 88 Ile CB . 25535 1 234 . 1 1 88 88 ILE CD1 C 13 14.946 0.064 . 1 . . . . 88 Ile CD1 . 25535 1 235 . 1 1 88 88 ILE CG1 C 13 27.971 0.089 . 1 . . . . 88 Ile CG1 . 25535 1 236 . 1 1 88 88 ILE CG2 C 13 17.915 0.071 . 1 . . . . 88 Ile CG2 . 25535 1 237 . 1 1 88 88 ILE N N 15 123.129 0.117 . 1 . . . . 88 Ile N . 25535 1 238 . 1 1 89 89 ALA C C 13 172.405 0.088 . 1 . . . . 89 Ala C . 25535 1 239 . 1 1 89 89 ALA CA C 13 51.918 0.086 . 1 . . . . 89 Ala CA . 25535 1 240 . 1 1 89 89 ALA CB C 13 16.483 0.061 . 1 . . . . 89 Ala CB . 25535 1 241 . 1 1 89 89 ALA N N 15 127.193 0.179 . 1 . . . . 89 Ala N . 25535 1 242 . 1 1 90 90 ALA C C 13 175.252 0.102 . 1 . . . . 90 Ala C . 25535 1 243 . 1 1 90 90 ALA CA C 13 49.646 0.088 . 1 . . . . 90 Ala CA . 25535 1 244 . 1 1 90 90 ALA CB C 13 21.580 0.069 . 1 . . . . 90 Ala CB . 25535 1 245 . 1 1 90 90 ALA N N 15 122.098 0.105 . 1 . . . . 90 Ala N . 25535 1 246 . 1 1 91 91 ALA C C 13 175.692 0.053 . 1 . . . . 91 Ala C . 25535 1 247 . 1 1 91 91 ALA CA C 13 49.683 0.110 . 1 . . . . 91 Ala CA . 25535 1 248 . 1 1 91 91 ALA CB C 13 23.386 0.072 . 1 . . . . 91 Ala CB . 25535 1 249 . 1 1 91 91 ALA N N 15 124.810 0.229 . 1 . . . . 91 Ala N . 25535 1 250 . 1 1 92 92 THR C C 13 174.796 0.061 . 1 . . . . 92 Thr C . 25535 1 251 . 1 1 92 92 THR CA C 13 60.500 0.065 . 1 . . . . 92 Thr CA . 25535 1 252 . 1 1 92 92 THR CB C 13 70.850 0.055 . 1 . . . . 92 Thr CB . 25535 1 253 . 1 1 92 92 THR CG2 C 13 21.274 0.068 . 1 . . . . 92 Thr CG2 . 25535 1 254 . 1 1 92 92 THR N N 15 121.409 0.151 . 1 . . . . 92 Thr N . 25535 1 255 . 1 1 93 93 GLY C C 13 173.664 0.055 . 1 . . . . 93 Gly C . 25535 1 256 . 1 1 93 93 GLY CA C 13 50.394 0.039 . 1 . . . . 93 Gly CA . 25535 1 257 . 1 1 93 93 GLY N N 15 118.316 0.096 . 1 . . . . 93 Gly N . 25535 1 258 . 1 1 94 94 PHE C C 13 173.211 0.085 . 1 . . . . 94 Phe C . 25535 1 259 . 1 1 94 94 PHE CA C 13 56.931 0.067 . 1 . . . . 94 Phe CA . 25535 1 260 . 1 1 94 94 PHE CB C 13 37.901 0.048 . 1 . . . . 94 Phe CB . 25535 1 261 . 1 1 94 94 PHE N N 15 105.787 0.090 . 1 . . . . 94 Phe N . 25535 1 262 . 1 1 95 95 VAL CA C 13 61.019 0.067 . 1 . . . . 95 Val CA . 25535 1 263 . 1 1 95 95 VAL CB C 13 35.151 0.127 . 1 . . . . 95 Val CB . 25535 1 264 . 1 1 95 95 VAL CG2 C 13 20.756 0.065 . 1 . . . . 95 Val CG2 . 25535 1 265 . 1 1 95 95 VAL N N 15 118.560 0.194 . 1 . . . . 95 Val N . 25535 1 stop_ save_