data_50192 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50192 _Entry.Title ; Solid state NMR assignments for the patient FOR005 l-III immunoglobulin light chain variable domain amyloid fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-07 _Entry.Accession_date 2020-02-07 _Entry.Last_release_date 2020-02-07 _Entry.Original_release_date 2020-02-07 _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 solid-state _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 'S3706 Variable light chain antibody (human patient)' _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 Tejaswini Pradhan . . . . 50192 2 Karthikeyan Annamalai . . . . 50192 3 Riddhiman Sarkar . . . . 50192 4 Ute Hegenbart . . . . 50192 5 Stefan Schonland . . . . 50192 6 Marcus Fandrich . . . . 50192 7 Bernd Reif . . . . 50192 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technische Universitat Munchen' . 50192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 210 50192 '15N chemical shifts' 51 50192 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 3 . . 2023-05-16 2020-02-17 update author 'update entry title' 50192 2 . . 2021-06-23 2020-02-07 update BMRB 'update entry citation' 50192 1 . . 2020-09-19 2020-02-07 original author 'original release' 50192 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50211 'native VL fibrils' 50192 PDB 5L6Q . 50192 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50192 _Citation.ID 1 _Citation.Name citations_1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32946005 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solid state NMR assignments of a human l-III immunoglobulin light chain amyloid fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 15 _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 9 _Citation.Page_last 16 _Citation.Year 2021 _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 Tejaswini Pradhan . . . . 50192 1 2 Karthikeyan Annamalai . . . . 50192 1 3 Riddhiman Sarkar . . . . 50192 1 4 Ute Hegenbart . . . . 50192 1 5 Stefan Schonland . . . . 50192 1 6 Marcus Fandrich . . . . 50192 1 7 Bernd Reif . . . . 50192 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'AL amyloidosis, variable light chain fibrils, solid state NMR' 50192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50192 _Assembly.ID 1 _Assembly.Name S3706 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 S3706_VL 1 $entity_1 . . yes fibrils no no . . . 50192 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 88 88 SG . . . . . . . . . . . . 50192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50192 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSELTQDPAVSVALGQTVR ITCQGDSLRSYSASWYQQKP GQAPVLVIFRKSNRPSGIPD RFSGSSSGNTASLTITGAQA EDEADYYCNSRDSSANHQVF GGGTKLTVLG ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Immunoglobulin variable light chain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Immunoglobulin light chain variable domain' _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 0 GLY . 50192 1 2 1 SER . 50192 1 3 2 SER . 50192 1 4 3 GLU . 50192 1 5 4 LEU . 50192 1 6 5 THR . 50192 1 7 6 GLN . 50192 1 8 7 ASP . 50192 1 9 8 PRO . 50192 1 10 9 ALA . 50192 1 11 10 VAL . 50192 1 12 11 SER . 50192 1 13 12 VAL . 50192 1 14 13 ALA . 50192 1 15 14 LEU . 50192 1 16 15 GLY . 50192 1 17 16 GLN . 50192 1 18 17 THR . 50192 1 19 18 VAL . 50192 1 20 19 ARG . 50192 1 21 20 ILE . 50192 1 22 21 THR . 50192 1 23 22 CYS . 50192 1 24 23 GLN . 50192 1 25 24 GLY . 50192 1 26 25 ASP . 50192 1 27 26 SER . 50192 1 28 27 LEU . 50192 1 29 28 ARG . 50192 1 30 29 SER . 50192 1 31 30 TYR . 50192 1 32 31 SER . 50192 1 33 32 ALA . 50192 1 34 33 SER . 50192 1 35 34 TRP . 50192 1 36 35 TYR . 50192 1 37 36 GLN . 50192 1 38 37 GLN . 50192 1 39 38 LYS . 50192 1 40 39 PRO . 50192 1 41 40 GLY . 50192 1 42 41 GLN . 50192 1 43 42 ALA . 50192 1 44 43 PRO . 50192 1 45 44 VAL . 50192 1 46 45 LEU . 50192 1 47 46 VAL . 50192 1 48 47 ILE . 50192 1 49 48 PHE . 50192 1 50 49 ARG . 50192 1 51 50 LYS . 50192 1 52 51 SER . 50192 1 53 52 ASN . 50192 1 54 53 ARG . 50192 1 55 54 PRO . 50192 1 56 55 SER . 50192 1 57 56 GLY . 50192 1 58 57 ILE . 50192 1 59 58 PRO . 50192 1 60 59 ASP . 50192 1 61 60 ARG . 50192 1 62 61 PHE . 50192 1 63 62 SER . 50192 1 64 63 GLY . 50192 1 65 64 SER . 50192 1 66 65 SER . 50192 1 67 66 SER . 50192 1 68 67 GLY . 50192 1 69 68 ASN . 50192 1 70 69 THR . 50192 1 71 70 ALA . 50192 1 72 71 SER . 50192 1 73 72 LEU . 50192 1 74 73 THR . 50192 1 75 74 ILE . 50192 1 76 75 THR . 50192 1 77 76 GLY . 50192 1 78 77 ALA . 50192 1 79 78 GLN . 50192 1 80 79 ALA . 50192 1 81 80 GLU . 50192 1 82 81 ASP . 50192 1 83 82 GLU . 50192 1 84 83 ALA . 50192 1 85 84 ASP . 50192 1 86 85 TYR . 50192 1 87 86 TYR . 50192 1 88 87 CYS . 50192 1 89 88 ASN . 50192 1 90 89 SER . 50192 1 91 90 ARG . 50192 1 92 91 ASP . 50192 1 93 92 SER . 50192 1 94 93 SER . 50192 1 95 94 ALA . 50192 1 96 95 ASN . 50192 1 97 96 HIS . 50192 1 98 97 GLN . 50192 1 99 98 VAL . 50192 1 100 99 PHE . 50192 1 101 100 GLY . 50192 1 102 101 GLY . 50192 1 103 102 GLY . 50192 1 104 103 THR . 50192 1 105 104 LYS . 50192 1 106 105 LEU . 50192 1 107 106 THR . 50192 1 108 107 VAL . 50192 1 109 108 LEU . 50192 1 110 109 GLY . 50192 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 . GLY 1 1 50192 1 . SER 2 2 50192 1 . SER 3 3 50192 1 . GLU 4 4 50192 1 . LEU 5 5 50192 1 . THR 6 6 50192 1 . GLN 7 7 50192 1 . ASP 8 8 50192 1 . PRO 9 9 50192 1 . ALA 10 10 50192 1 . VAL 11 11 50192 1 . SER 12 12 50192 1 . VAL 13 13 50192 1 . ALA 14 14 50192 1 . LEU 15 15 50192 1 . GLY 16 16 50192 1 . GLN 17 17 50192 1 . THR 18 18 50192 1 . VAL 19 19 50192 1 . ARG 20 20 50192 1 . ILE 21 21 50192 1 . THR 22 22 50192 1 . CYS 23 23 50192 1 . GLN 24 24 50192 1 . GLY 25 25 50192 1 . ASP 26 26 50192 1 . SER 27 27 50192 1 . LEU 28 28 50192 1 . ARG 29 29 50192 1 . SER 30 30 50192 1 . TYR 31 31 50192 1 . SER 32 32 50192 1 . ALA 33 33 50192 1 . SER 34 34 50192 1 . TRP 35 35 50192 1 . TYR 36 36 50192 1 . GLN 37 37 50192 1 . GLN 38 38 50192 1 . LYS 39 39 50192 1 . PRO 40 40 50192 1 . GLY 41 41 50192 1 . GLN 42 42 50192 1 . ALA 43 43 50192 1 . PRO 44 44 50192 1 . VAL 45 45 50192 1 . LEU 46 46 50192 1 . VAL 47 47 50192 1 . ILE 48 48 50192 1 . PHE 49 49 50192 1 . ARG 50 50 50192 1 . LYS 51 51 50192 1 . SER 52 52 50192 1 . ASN 53 53 50192 1 . ARG 54 54 50192 1 . PRO 55 55 50192 1 . SER 56 56 50192 1 . GLY 57 57 50192 1 . ILE 58 58 50192 1 . PRO 59 59 50192 1 . ASP 60 60 50192 1 . ARG 61 61 50192 1 . PHE 62 62 50192 1 . SER 63 63 50192 1 . GLY 64 64 50192 1 . SER 65 65 50192 1 . SER 66 66 50192 1 . SER 67 67 50192 1 . GLY 68 68 50192 1 . ASN 69 69 50192 1 . THR 70 70 50192 1 . ALA 71 71 50192 1 . SER 72 72 50192 1 . LEU 73 73 50192 1 . THR 74 74 50192 1 . ILE 75 75 50192 1 . THR 76 76 50192 1 . GLY 77 77 50192 1 . ALA 78 78 50192 1 . GLN 79 79 50192 1 . ALA 80 80 50192 1 . GLU 81 81 50192 1 . ASP 82 82 50192 1 . GLU 83 83 50192 1 . ALA 84 84 50192 1 . ASP 85 85 50192 1 . TYR 86 86 50192 1 . TYR 87 87 50192 1 . CYS 88 88 50192 1 . ASN 89 89 50192 1 . SER 90 90 50192 1 . ARG 91 91 50192 1 . ASP 92 92 50192 1 . SER 93 93 50192 1 . SER 94 94 50192 1 . ALA 95 95 50192 1 . ASN 96 96 50192 1 . HIS 97 97 50192 1 . GLN 98 98 50192 1 . VAL 99 99 50192 1 . PHE 100 100 50192 1 . GLY 101 101 50192 1 . GLY 102 102 50192 1 . GLY 103 103 50192 1 . THR 104 104 50192 1 . LYS 105 105 50192 1 . LEU 106 106 50192 1 . THR 107 107 50192 1 . VAL 108 108 50192 1 . LEU 109 109 50192 1 . GLY 110 110 50192 1 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 50192 _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 . . . . . . . . . . . . 'Human patient associated with AL amyloidosis' 50192 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 50192 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET28(b+) . . . 50192 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50192 _Sample.ID 1 _Sample.Name 1 _Sample.Type fibrils _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 50 . . uM . . . . 50192 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 50192 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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 6.5 . pH 50192 1 pressure 1 . atm 50192 1 temperature 273 . K 50192 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50192 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version V2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50192 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50192 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 50192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 50192 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D PDSD' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 2 '2D DARR' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 3 '2D NCA' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 4 '2D NCACX' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 5 '2D NCOCX' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 6 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 7 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 8 '3D CONCA' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 1 9 '3D CANCO' no . . . . . . . . . . . . 1 $sample_1 fibrils . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50192 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 50192 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name MLF _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 MLF Met-CA . . . . ppm 52 external direct 1 . . . . . 50192 1 N 15 MLF Met-N . . . . ppm 125.5 external direct 1 . . . . . 50192 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 50192 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'S3706 VL fibrils' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D PDSD' . . . 50192 1 2 '2D DARR' . . . 50192 1 3 '2D NCA' . . . 50192 1 4 '2D NCACX' . . . 50192 1 5 '2D NCOCX' . . . 50192 1 6 '3D NCACX' . . . 50192 1 7 '3D NCOCX' . . . 50192 1 8 '3D CONCA' . . . 50192 1 9 '3D CANCO' . . . 50192 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 12 12 SER C C 13 172.344 0.083 . 1 . . . . . 11 SER C . 50192 1 2 . 1 . 1 12 12 SER CA C 13 54.188 0.111 . 1 . . . . . 11 SER CA . 50192 1 3 . 1 . 1 12 12 SER CB C 13 63.163 0.136 . 1 . . . . . 11 SER CB . 50192 1 4 . 1 . 1 12 12 SER N N 15 120.216 0.019 . 1 . . . . . 11 SER N . 50192 1 5 . 1 . 1 13 13 VAL C C 13 172.569 0.046 . 1 . . . . . 12 VAL C . 50192 1 6 . 1 . 1 13 13 VAL CA C 13 59.271 0.033 . 1 . . . . . 12 VAL CA . 50192 1 7 . 1 . 1 13 13 VAL CB C 13 33.482 0.093 . 1 . . . . . 12 VAL CB . 50192 1 8 . 1 . 1 13 13 VAL CG1 C 13 19.698 0.113 . 1 . . . . . 12 VAL CG1 . 50192 1 9 . 1 . 1 13 13 VAL N N 15 123.453 0.023 . 1 . . . . . 12 VAL N . 50192 1 10 . 1 . 1 14 14 ALA C C 13 172.519 0.881 . 1 . . . . . 13 ALA C . 50192 1 11 . 1 . 1 14 14 ALA CA C 13 49.011 0.085 . 1 . . . . . 13 ALA CA . 50192 1 12 . 1 . 1 14 14 ALA CB C 13 19.738 0.010 . 1 . . . . . 13 ALA CB . 50192 1 13 . 1 . 1 14 14 ALA N N 15 130.641 0.000 . 1 . . . . . 13 ALA N . 50192 1 14 . 1 . 1 15 15 LEU C C 13 173.030 0.031 . 1 . . . . . 14 LEU C . 50192 1 15 . 1 . 1 15 15 LEU CA C 13 51.968 0.047 . 1 . . . . . 14 LEU CA . 50192 1 16 . 1 . 1 15 15 LEU CB C 13 41.655 0.052 . 1 . . . . . 14 LEU CB . 50192 1 17 . 1 . 1 15 15 LEU CG C 13 25.741 0.019 . 1 . . . . . 14 LEU CG . 50192 1 18 . 1 . 1 15 15 LEU CD1 C 13 23.828 0.008 . 1 . . . . . 14 LEU CD1 . 50192 1 19 . 1 . 1 15 15 LEU N N 15 122.822 0.029 . 1 . . . . . 14 LEU N . 50192 1 20 . 1 . 1 16 16 GLY C C 13 172.107 0.000 . 1 . . . . . 15 GLY C . 50192 1 21 . 1 . 1 16 16 GLY CA C 13 41.410 0.055 . 1 . . . . . 15 GLY CA . 50192 1 22 . 1 . 1 16 16 GLY N N 15 111.932 0.000 . 1 . . . . . 15 GLY N . 50192 1 23 . 1 . 1 19 19 VAL C C 13 173.438 0.000 . 1 . . . . . 18 VAL C . 50192 1 24 . 1 . 1 19 19 VAL CA C 13 58.782 0.058 . 1 . . . . . 18 VAL CA . 50192 1 25 . 1 . 1 19 19 VAL CB C 13 34.132 0.163 . 1 . . . . . 18 VAL CB . 50192 1 26 . 1 . 1 19 19 VAL CG1 C 13 19.681 0.086 . 1 . . . . . 18 VAL CG1 . 50192 1 27 . 1 . 1 19 19 VAL N N 15 114.871 0.006 . 1 . . . . . 18 VAL N . 50192 1 28 . 1 . 1 20 20 ARG C C 13 173.363 0.000 . 1 . . . . . 19 ARG C . 50192 1 29 . 1 . 1 20 20 ARG CA C 13 53.147 0.142 . 1 . . . . . 19 ARG CA . 50192 1 30 . 1 . 1 20 20 ARG CB C 13 27.784 0.059 . 1 . . . . . 19 ARG CB . 50192 1 31 . 1 . 1 20 20 ARG CG C 13 24.658 0.022 . 1 . . . . . 19 ARG CG . 50192 1 32 . 1 . 1 20 20 ARG CD C 13 43.296 0.067 . 1 . . . . . 19 ARG CD . 50192 1 33 . 1 . 1 20 20 ARG N N 15 133.217 0.082 . 1 . . . . . 19 ARG N . 50192 1 34 . 1 . 1 21 21 ILE CA C 13 57.944 0.053 . 1 . . . . . 20 ILE CA . 50192 1 35 . 1 . 1 21 21 ILE CB C 13 39.501 0.085 . 1 . . . . . 20 ILE CB . 50192 1 36 . 1 . 1 21 21 ILE CG1 C 13 25.765 0.050 . 1 . . . . . 20 ILE CG1 . 50192 1 37 . 1 . 1 21 21 ILE CG2 C 13 15.720 0.078 . 1 . . . . . 20 ILE CG2 . 50192 1 38 . 1 . 1 21 21 ILE CD1 C 13 12.672 0.068 . 1 . . . . . 20 ILE CD1 . 50192 1 39 . 1 . 1 21 21 ILE N N 15 122.843 0.045 . 1 . . . . . 20 ILE N . 50192 1 40 . 1 . 1 22 22 THR C C 13 172.851 0.000 . 1 . . . . . 21 THR C . 50192 1 41 . 1 . 1 22 22 THR CA C 13 58.332 0.155 . 1 . . . . . 21 THR CA . 50192 1 42 . 1 . 1 22 22 THR CB C 13 68.173 0.049 . 1 . . . . . 21 THR CB . 50192 1 43 . 1 . 1 22 22 THR CG2 C 13 20.345 0.381 . 1 . . . . . 21 THR CG2 . 50192 1 44 . 1 . 1 22 22 THR N N 15 125.809 0.032 . 1 . . . . . 21 THR N . 50192 1 45 . 1 . 1 23 23 CYS C C 13 171.844 0.019 . 1 . . . . . 22 CYS C . 50192 1 46 . 1 . 1 23 23 CYS CA C 13 53.827 0.000 . 1 . . . . . 22 CYS CA . 50192 1 47 . 1 . 1 23 23 CYS CB C 13 41.102 0.032 . 1 . . . . . 22 CYS CB . 50192 1 48 . 1 . 1 24 24 GLN C C 13 170.865 0.026 . 1 . . . . . 23 GLN C . 50192 1 49 . 1 . 1 24 24 GLN CA C 13 52.542 0.017 . 1 . . . . . 23 GLN CA . 50192 1 50 . 1 . 1 24 24 GLN CB C 13 24.751 0.016 . 1 . . . . . 23 GLN CB . 50192 1 51 . 1 . 1 24 24 GLN CG C 13 33.191 0.091 . 1 . . . . . 23 GLN CG . 50192 1 52 . 1 . 1 24 24 GLN CD C 13 178.046 0.000 . 1 . . . . . 23 GLN CD . 50192 1 53 . 1 . 1 25 25 GLY C C 13 170.948 0.000 . 1 . . . . . 24 GLY C . 50192 1 54 . 1 . 1 25 25 GLY CA C 13 43.086 0.122 . 1 . . . . . 24 GLY CA . 50192 1 55 . 1 . 1 25 25 GLY N N 15 112.560 0.000 . 1 . . . . . 24 GLY N . 50192 1 56 . 1 . 1 26 26 ASP C C 13 170.639 0.000 . 1 . . . . . 25 ASP C . 50192 1 57 . 1 . 1 26 26 ASP CA C 13 52.808 0.125 . 1 . . . . . 25 ASP CA . 50192 1 58 . 1 . 1 26 26 ASP CB C 13 40.355 0.133 . 1 . . . . . 25 ASP CB . 50192 1 59 . 1 . 1 26 26 ASP CG C 13 177.087 0.044 . 1 . . . . . 25 ASP CG . 50192 1 60 . 1 . 1 26 26 ASP N N 15 118.859 0.017 . 1 . . . . . 25 ASP N . 50192 1 61 . 1 . 1 27 27 SER C C 13 173.563 0.000 . 1 . . . . . 26 SER C . 50192 1 62 . 1 . 1 27 27 SER CA C 13 54.991 0.031 . 1 . . . . . 26 SER CA . 50192 1 63 . 1 . 1 27 27 SER CB C 13 64.677 0.034 . 1 . . . . . 26 SER CB . 50192 1 64 . 1 . 1 27 27 SER N N 15 110.545 0.116 . 1 . . . . . 26 SER N . 50192 1 65 . 1 . 1 32 32 SER C C 13 170.398 0.025 . 1 . . . . . 31 SER C . 50192 1 66 . 1 . 1 32 32 SER CA C 13 57.799 0.046 . 1 . . . . . 31 SER CA . 50192 1 67 . 1 . 1 32 32 SER CB C 13 63.066 0.156 . 1 . . . . . 31 SER CB . 50192 1 68 . 1 . 1 32 32 SER N N 15 119.844 0.032 . 1 . . . . . 31 SER N . 50192 1 69 . 1 . 1 33 33 ALA C C 13 175.089 0.173 . 1 . . . . . 32 ALA C . 50192 1 70 . 1 . 1 33 33 ALA CA C 13 48.480 0.097 . 1 . . . . . 32 ALA CA . 50192 1 71 . 1 . 1 33 33 ALA CB C 13 19.056 0.087 . 1 . . . . . 32 ALA CB . 50192 1 72 . 1 . 1 33 33 ALA N N 15 118.412 0.018 . 1 . . . . . 32 ALA N . 50192 1 73 . 1 . 1 34 34 SER C C 13 169.384 0.045 . 1 . . . . . 33 SER C . 50192 1 74 . 1 . 1 34 34 SER CA C 13 56.915 0.074 . 1 . . . . . 33 SER CA . 50192 1 75 . 1 . 1 34 34 SER CB C 13 66.567 0.041 . 1 . . . . . 33 SER CB . 50192 1 76 . 1 . 1 34 34 SER N N 15 109.197 0.043 . 1 . . . . . 33 SER N . 50192 1 77 . 1 . 1 35 35 TRP C C 13 173.512 0.051 . 1 . . . . . 34 TRP C . 50192 1 78 . 1 . 1 35 35 TRP CA C 13 56.085 0.199 . 1 . . . . . 34 TRP CA . 50192 1 79 . 1 . 1 35 35 TRP CB C 13 22.356 0.090 . 1 . . . . . 34 TRP CB . 50192 1 80 . 1 . 1 35 35 TRP CG C 13 112.504 0.066 . 1 . . . . . 34 TRP CG . 50192 1 81 . 1 . 1 35 35 TRP CE2 C 13 118.976 0.077 . 1 . . . . . 34 TRP CE2 . 50192 1 82 . 1 . 1 35 35 TRP CZ3 C 13 122.046 0.056 . 1 . . . . . 34 TRP CZ3 . 50192 1 83 . 1 . 1 35 35 TRP N N 15 114.411 0.042 . 1 . . . . . 34 TRP N . 50192 1 84 . 1 . 1 38 38 GLN C C 13 172.160 0.000 . 1 . . . . . 37 GLN C . 50192 1 85 . 1 . 1 38 38 GLN CA C 13 54.044 0.124 . 1 . . . . . 37 GLN CA . 50192 1 86 . 1 . 1 38 38 GLN CB C 13 26.115 0.023 . 1 . . . . . 37 GLN CB . 50192 1 87 . 1 . 1 38 38 GLN CG C 13 31.751 0.018 . 1 . . . . . 37 GLN CG . 50192 1 88 . 1 . 1 38 38 GLN CD C 13 177.942 0.064 . 1 . . . . . 37 GLN CD . 50192 1 89 . 1 . 1 38 38 GLN N N 15 123.701 0.015 . 1 . . . . . 37 GLN N . 50192 1 90 . 1 . 1 39 39 LYS C C 13 168.984 0.031 . 1 . . . . . 38 LYS C . 50192 1 91 . 1 . 1 39 39 LYS CA C 13 51.501 0.090 . 1 . . . . . 38 LYS CA . 50192 1 92 . 1 . 1 39 39 LYS CB C 13 32.026 0.103 . 1 . . . . . 38 LYS CB . 50192 1 93 . 1 . 1 39 39 LYS CG C 13 24.439 0.416 . 1 . . . . . 38 LYS CG . 50192 1 94 . 1 . 1 39 39 LYS CD C 13 27.732 0.117 . 1 . . . . . 38 LYS CD . 50192 1 95 . 1 . 1 39 39 LYS CE C 13 41.886 0.106 . 1 . . . . . 38 LYS CE . 50192 1 96 . 1 . 1 39 39 LYS N N 15 119.398 0.101 . 1 . . . . . 38 LYS N . 50192 1 97 . 1 . 1 41 41 GLY C C 13 172.733 0.000 . 1 . . . . . 40 GLY C . 50192 1 98 . 1 . 1 41 41 GLY CA C 13 45.872 0.000 . 1 . . . . . 40 GLY CA . 50192 1 99 . 1 . 1 41 41 GLY N N 15 105.947 0.083 . 1 . . . . . 40 GLY N . 50192 1 100 . 1 . 1 42 42 GLN C C 13 172.778 0.015 . 1 . . . . . 41 GLN C . 50192 1 101 . 1 . 1 42 42 GLN CA C 13 53.735 0.016 . 1 . . . . . 41 GLN CA . 50192 1 102 . 1 . 1 42 42 GLN CB C 13 29.547 0.073 . 1 . . . . . 41 GLN CB . 50192 1 103 . 1 . 1 42 42 GLN CG C 13 33.373 0.099 . 1 . . . . . 41 GLN CG . 50192 1 104 . 1 . 1 42 42 GLN N N 15 121.716 0.100 . 1 . . . . . 41 GLN N . 50192 1 105 . 1 . 1 43 43 ALA C C 13 174.639 0.068 . 1 . . . . . 42 ALA C . 50192 1 106 . 1 . 1 43 43 ALA CA C 13 49.759 0.022 . 1 . . . . . 42 ALA CA . 50192 1 107 . 1 . 1 43 43 ALA CB C 13 22.472 0.043 . 1 . . . . . 42 ALA CB . 50192 1 108 . 1 . 1 43 43 ALA N N 15 121.770 0.081 . 1 . . . . . 42 ALA N . 50192 1 109 . 1 . 1 47 47 VAL C C 13 172.021 0.043 . 1 . . . . . 46 VAL C . 50192 1 110 . 1 . 1 47 47 VAL CA C 13 59.901 0.037 . 1 . . . . . 46 VAL CA . 50192 1 111 . 1 . 1 47 47 VAL CB C 13 34.520 0.032 . 1 . . . . . 46 VAL CB . 50192 1 112 . 1 . 1 47 47 VAL CG1 C 13 19.542 0.036 . 1 . . . . . 46 VAL CG1 . 50192 1 113 . 1 . 1 47 47 VAL N N 15 123.946 0.099 . 1 . . . . . 46 VAL N . 50192 1 114 . 1 . 1 48 48 ILE C C 13 173.238 0.027 . 1 . . . . . 47 ILE C . 50192 1 115 . 1 . 1 48 48 ILE CA C 13 59.072 0.061 . 1 . . . . . 47 ILE CA . 50192 1 116 . 1 . 1 48 48 ILE CB C 13 40.704 0.086 . 1 . . . . . 47 ILE CB . 50192 1 117 . 1 . 1 48 48 ILE CG1 C 13 26.909 0.080 . 1 . . . . . 47 ILE CG1 . 50192 1 118 . 1 . 1 48 48 ILE CG2 C 13 18.413 0.049 . 1 . . . . . 47 ILE CG2 . 50192 1 119 . 1 . 1 48 48 ILE CD1 C 13 12.330 0.023 . 1 . . . . . 47 ILE CD1 . 50192 1 120 . 1 . 1 48 48 ILE N N 15 126.448 0.178 . 1 . . . . . 47 ILE N . 50192 1 121 . 1 . 1 58 58 ILE C C 13 173.897 0.026 . 1 . . . . . 57 ILE C . 50192 1 122 . 1 . 1 58 58 ILE CA C 13 58.575 0.040 . 1 . . . . . 57 ILE CA . 50192 1 123 . 1 . 1 58 58 ILE CB C 13 38.192 0.043 . 1 . . . . . 57 ILE CB . 50192 1 124 . 1 . 1 58 58 ILE CG1 C 13 24.844 0.036 . 1 . . . . . 57 ILE CG1 . 50192 1 125 . 1 . 1 58 58 ILE CG2 C 13 14.576 0.079 . 1 . . . . . 57 ILE CG2 . 50192 1 126 . 1 . 1 58 58 ILE N N 15 123.752 0.097 . 1 . . . . . 57 ILE N . 50192 1 127 . 1 . 1 59 59 PRO C C 13 171.262 0.000 . 1 . . . . . 58 PRO C . 50192 1 128 . 1 . 1 59 59 PRO CA C 13 60.199 0.079 . 1 . . . . . 58 PRO CA . 50192 1 129 . 1 . 1 59 59 PRO CB C 13 30.815 0.090 . 1 . . . . . 58 PRO CB . 50192 1 130 . 1 . 1 59 59 PRO CG C 13 26.140 0.037 . 1 . . . . . 58 PRO CG . 50192 1 131 . 1 . 1 59 59 PRO CD C 13 48.595 0.102 . 1 . . . . . 58 PRO CD . 50192 1 132 . 1 . 1 59 59 PRO N N 15 129.347 0.031 . 1 . . . . . 58 PRO N . 50192 1 133 . 1 . 1 70 70 THR C C 13 172.192 0.012 . 1 . . . . . 69 THR C . 50192 1 134 . 1 . 1 70 70 THR CA C 13 58.967 0.070 . 1 . . . . . 69 THR CA . 50192 1 135 . 1 . 1 70 70 THR CB C 13 68.102 0.157 . 1 . . . . . 69 THR CB . 50192 1 136 . 1 . 1 70 70 THR CG2 C 13 19.691 0.055 . 1 . . . . . 69 THR CG2 . 50192 1 137 . 1 . 1 70 70 THR N N 15 124.131 0.024 . 1 . . . . . 69 THR N . 50192 1 138 . 1 . 1 71 71 ALA C C 13 176.838 0.000 . 1 . . . . . 70 ALA C . 50192 1 139 . 1 . 1 71 71 ALA CA C 13 48.664 0.130 . 1 . . . . . 70 ALA CA . 50192 1 140 . 1 . 1 71 71 ALA CB C 13 20.924 0.181 . 1 . . . . . 70 ALA CB . 50192 1 141 . 1 . 1 71 71 ALA N N 15 124.618 0.039 . 1 . . . . . 70 ALA N . 50192 1 142 . 1 . 1 72 72 SER C C 13 171.549 0.010 . 1 . . . . . 71 SER C . 50192 1 143 . 1 . 1 72 72 SER CA C 13 54.612 0.022 . 1 . . . . . 71 SER CA . 50192 1 144 . 1 . 1 72 72 SER CB C 13 62.664 0.067 . 1 . . . . . 71 SER CB . 50192 1 145 . 1 . 1 72 72 SER N N 15 115.827 0.000 . 1 . . . . . 71 SER N . 50192 1 146 . 1 . 1 73 73 LEU C C 13 173.756 0.108 . 1 . . . . . 72 LEU C . 50192 1 147 . 1 . 1 73 73 LEU CA C 13 52.999 0.002 . 1 . . . . . 72 LEU CA . 50192 1 148 . 1 . 1 73 73 LEU CB C 13 44.066 0.057 . 1 . . . . . 72 LEU CB . 50192 1 149 . 1 . 1 73 73 LEU CG C 13 26.302 0.054 . 1 . . . . . 72 LEU CG . 50192 1 150 . 1 . 1 73 73 LEU CD1 C 13 23.588 0.024 . 1 . . . . . 72 LEU CD1 . 50192 1 151 . 1 . 1 73 73 LEU N N 15 125.143 0.000 . 1 . . . . . 72 LEU N . 50192 1 152 . 1 . 1 74 74 THR C C 13 171.562 0.000 . 1 . . . . . 73 THR C . 50192 1 153 . 1 . 1 74 74 THR CA C 13 59.940 0.145 . 1 . . . . . 73 THR CA . 50192 1 154 . 1 . 1 74 74 THR CB C 13 68.849 0.115 . 1 . . . . . 73 THR CB . 50192 1 155 . 1 . 1 74 74 THR CG2 C 13 19.779 0.090 . 1 . . . . . 73 THR CG2 . 50192 1 156 . 1 . 1 74 74 THR N N 15 120.914 0.043 . 1 . . . . . 73 THR N . 50192 1 157 . 1 . 1 75 75 ILE C C 13 173.548 0.087 . 1 . . . . . 74 ILE C . 50192 1 158 . 1 . 1 75 75 ILE CA C 13 58.342 0.056 . 1 . . . . . 74 ILE CA . 50192 1 159 . 1 . 1 75 75 ILE CB C 13 37.957 0.062 . 1 . . . . . 74 ILE CB . 50192 1 160 . 1 . 1 75 75 ILE CG1 C 13 25.100 0.038 . 1 . . . . . 74 ILE CG1 . 50192 1 161 . 1 . 1 75 75 ILE CG2 C 13 14.119 0.096 . 1 . . . . . 74 ILE CG2 . 50192 1 162 . 1 . 1 75 75 ILE CD1 C 13 11.408 0.053 . 1 . . . . . 74 ILE CD1 . 50192 1 163 . 1 . 1 75 75 ILE N N 15 124.943 0.113 . 1 . . . . . 74 ILE N . 50192 1 164 . 1 . 1 76 76 THR C C 13 174.968 0.060 . 1 . . . . . 75 THR C . 50192 1 165 . 1 . 1 76 76 THR CA C 13 59.072 0.066 . 1 . . . . . 75 THR CA . 50192 1 166 . 1 . 1 76 76 THR CB C 13 65.443 0.096 . 1 . . . . . 75 THR CB . 50192 1 167 . 1 . 1 76 76 THR CG2 C 13 22.411 0.078 . 1 . . . . . 75 THR CG2 . 50192 1 168 . 1 . 1 76 76 THR N N 15 117.805 0.056 . 1 . . . . . 75 THR N . 50192 1 169 . 1 . 1 77 77 GLY C C 13 170.720 0.000 . 1 . . . . . 76 GLY C . 50192 1 170 . 1 . 1 77 77 GLY CA C 13 41.868 0.558 . 1 . . . . . 76 GLY CA . 50192 1 171 . 1 . 1 77 77 GLY N N 15 110.745 0.000 . 1 . . . . . 76 GLY N . 50192 1 172 . 1 . 1 78 78 ALA C C 13 171.033 0.026 . 1 . . . . . 77 ALA C . 50192 1 173 . 1 . 1 78 78 ALA CA C 13 46.735 0.031 . 1 . . . . . 77 ALA CA . 50192 1 174 . 1 . 1 78 78 ALA CB C 13 17.414 0.072 . 1 . . . . . 77 ALA CB . 50192 1 175 . 1 . 1 78 78 ALA N N 15 124.250 0.042 . 1 . . . . . 77 ALA N . 50192 1 176 . 1 . 1 81 81 GLU C C 13 171.638 0.016 . 1 . . . . . 80 GLU C . 50192 1 177 . 1 . 1 81 81 GLU CA C 13 53.986 0.032 . 1 . . . . . 80 GLU CA . 50192 1 178 . 1 . 1 81 81 GLU CB C 13 28.456 0.000 . 1 . . . . . 80 GLU CB . 50192 1 179 . 1 . 1 81 81 GLU CG C 13 34.490 0.054 . 1 . . . . . 80 GLU CG . 50192 1 180 . 1 . 1 81 81 GLU CD C 13 181.928 0.000 . 1 . . . . . 80 GLU CD . 50192 1 181 . 1 . 1 82 82 ASP C C 13 172.932 0.046 . 1 . . . . . 81 ASP C . 50192 1 182 . 1 . 1 82 82 ASP CA C 13 50.969 0.092 . 1 . . . . . 81 ASP CA . 50192 1 183 . 1 . 1 82 82 ASP CB C 13 41.134 0.158 . 1 . . . . . 81 ASP CB . 50192 1 184 . 1 . 1 82 82 ASP CG C 13 179.653 0.064 . 1 . . . . . 81 ASP CG . 50192 1 185 . 1 . 1 82 82 ASP N N 15 132.312 0.075 . 1 . . . . . 81 ASP N . 50192 1 186 . 1 . 1 83 83 GLU C C 13 178.627 0.079 . 1 . . . . . 82 GLU C . 50192 1 187 . 1 . 1 83 83 GLU CA C 13 51.718 0.014 . 1 . . . . . 82 GLU CA . 50192 1 188 . 1 . 1 83 83 GLU CB C 13 30.989 0.095 . 1 . . . . . 82 GLU CB . 50192 1 189 . 1 . 1 83 83 GLU CG C 13 33.213 0.000 . 1 . . . . . 82 GLU CG . 50192 1 190 . 1 . 1 83 83 GLU N N 15 117.152 0.017 . 1 . . . . . 82 GLU N . 50192 1 191 . 1 . 1 87 87 TYR C C 13 172.901 0.000 . 1 . . . . . 86 TYR C . 50192 1 192 . 1 . 1 87 87 TYR CA C 13 53.633 0.040 . 1 . . . . . 86 TYR CA . 50192 1 193 . 1 . 1 87 87 TYR CB C 13 38.020 0.034 . 1 . . . . . 86 TYR CB . 50192 1 194 . 1 . 1 87 87 TYR CG C 13 128.521 0.000 . 1 . . . . . 86 TYR CG . 50192 1 195 . 1 . 1 87 87 TYR CD1 C 13 131.698 0.090 . 1 . . . . . 86 TYR CD1 . 50192 1 196 . 1 . 1 87 87 TYR CD2 C 13 131.698 0.090 . 1 . . . . . 86 TYR CD2 . 50192 1 197 . 1 . 1 87 87 TYR CE1 C 13 116.591 0.000 . 1 . . . . . 86 TYR CE1 . 50192 1 198 . 1 . 1 87 87 TYR CE2 C 13 116.591 0.000 . 1 . . . . . 86 TYR CE2 . 50192 1 199 . 1 . 1 87 87 TYR CZ C 13 154.959 0.028 . 1 . . . . . 86 TYR CZ . 50192 1 200 . 1 . 1 87 87 TYR N N 15 117.837 0.000 . 1 . . . . . 86 TYR N . 50192 1 201 . 1 . 1 88 88 CYS C C 13 173.205 0.020 . 1 . . . . . 87 CYS C . 50192 1 202 . 1 . 1 88 88 CYS CA C 13 57.936 0.104 . 1 . . . . . 87 CYS CA . 50192 1 203 . 1 . 1 88 88 CYS CB C 13 44.516 0.144 . 1 . . . . . 87 CYS CB . 50192 1 204 . 1 . 1 88 88 CYS N N 15 109.200 0.046 . 1 . . . . . 87 CYS N . 50192 1 205 . 1 . 1 89 89 ASN C C 13 173.753 0.000 . 1 . . . . . 88 ASN C . 50192 1 206 . 1 . 1 89 89 ASN CA C 13 50.288 0.082 . 1 . . . . . 88 ASN CA . 50192 1 207 . 1 . 1 89 89 ASN CB C 13 41.419 0.138 . 1 . . . . . 88 ASN CB . 50192 1 208 . 1 . 1 89 89 ASN N N 15 109.496 0.000 . 1 . . . . . 88 ASN N . 50192 1 209 . 1 . 1 90 90 SER C C 13 173.121 0.055 . 1 . . . . . 89 SER C . 50192 1 210 . 1 . 1 90 90 SER CA C 13 55.008 0.069 . 1 . . . . . 89 SER CA . 50192 1 211 . 1 . 1 90 90 SER CB C 13 64.848 0.083 . 1 . . . . . 89 SER CB . 50192 1 212 . 1 . 1 90 90 SER N N 15 108.022 0.032 . 1 . . . . . 89 SER N . 50192 1 213 . 1 . 1 91 91 ARG C C 13 171.836 0.000 . 1 . . . . . 90 ARG C . 50192 1 214 . 1 . 1 91 91 ARG CA C 13 52.296 0.124 . 1 . . . . . 90 ARG CA . 50192 1 215 . 1 . 1 91 91 ARG CB C 13 32.480 0.026 . 1 . . . . . 90 ARG CB . 50192 1 216 . 1 . 1 91 91 ARG CG C 13 25.699 0.000 . 1 . . . . . 90 ARG CG . 50192 1 217 . 1 . 1 91 91 ARG CD C 13 41.607 0.000 . 1 . . . . . 90 ARG CD . 50192 1 218 . 1 . 1 91 91 ARG N N 15 128.426 0.129 . 1 . . . . . 90 ARG N . 50192 1 219 . 1 . 1 92 92 ASP C C 13 172.657 0.094 . 1 . . . . . 91 ASP C . 50192 1 220 . 1 . 1 92 92 ASP CA C 13 50.838 0.163 . 1 . . . . . 91 ASP CA . 50192 1 221 . 1 . 1 92 92 ASP CB C 13 39.002 0.034 . 1 . . . . . 91 ASP CB . 50192 1 222 . 1 . 1 92 92 ASP CG C 13 177.744 0.023 . 1 . . . . . 91 ASP CG . 50192 1 223 . 1 . 1 92 92 ASP N N 15 125.967 0.099 . 1 . . . . . 91 ASP N . 50192 1 224 . 1 . 1 93 93 SER C C 13 172.017 0.011 . 1 . . . . . 92 SER C . 50192 1 225 . 1 . 1 93 93 SER CA C 13 54.111 0.083 . 1 . . . . . 92 SER CA . 50192 1 226 . 1 . 1 93 93 SER CB C 13 62.973 0.066 . 1 . . . . . 92 SER CB . 50192 1 227 . 1 . 1 93 93 SER N N 15 120.150 0.011 . 1 . . . . . 92 SER N . 50192 1 228 . 1 . 1 94 94 SER C C 13 172.659 0.068 . 1 . . . . . 93 SER C . 50192 1 229 . 1 . 1 94 94 SER CA C 13 54.082 0.000 . 1 . . . . . 93 SER CA . 50192 1 230 . 1 . 1 94 94 SER CB C 13 59.331 0.098 . 1 . . . . . 93 SER CB . 50192 1 231 . 1 . 1 94 94 SER N N 15 118.593 0.000 . 1 . . . . . 93 SER N . 50192 1 232 . 1 . 1 95 95 ALA C C 13 173.715 0.054 . 1 . . . . . 94 ALA C . 50192 1 233 . 1 . 1 95 95 ALA CA C 13 49.906 0.024 . 1 . . . . . 94 ALA CA . 50192 1 234 . 1 . 1 95 95 ALA CB C 13 15.479 0.033 . 1 . . . . . 94 ALA CB . 50192 1 235 . 1 . 1 95 95 ALA N N 15 130.789 0.007 . 1 . . . . . 94 ALA N . 50192 1 236 . 1 . 1 96 96 ASN C C 13 172.213 0.000 . 1 . . . . . 95 ASN C . 50192 1 237 . 1 . 1 96 96 ASN CA C 13 50.083 0.009 . 1 . . . . . 95 ASN CA . 50192 1 238 . 1 . 1 96 96 ASN CB C 13 41.220 0.024 . 1 . . . . . 95 ASN CB . 50192 1 239 . 1 . 1 96 96 ASN CG C 13 173.464 0.000 . 1 . . . . . 95 ASN CG . 50192 1 240 . 1 . 1 96 96 ASN N N 15 108.992 0.010 . 1 . . . . . 95 ASN N . 50192 1 241 . 1 . 1 99 99 VAL C C 13 172.985 0.072 . 1 . . . . . 98 VAL C . 50192 1 242 . 1 . 1 99 99 VAL CA C 13 58.522 0.032 . 1 . . . . . 98 VAL CA . 50192 1 243 . 1 . 1 99 99 VAL CB C 13 32.961 0.038 . 1 . . . . . 98 VAL CB . 50192 1 244 . 1 . 1 99 99 VAL CG1 C 13 19.344 0.075 . 1 . . . . . 98 VAL CG1 . 50192 1 245 . 1 . 1 99 99 VAL N N 15 121.581 0.006 . 1 . . . . . 98 VAL N . 50192 1 246 . 1 . 1 100 100 PHE C C 13 171.468 0.085 . 1 . . . . . 99 PHE C . 50192 1 247 . 1 . 1 100 100 PHE CA C 13 52.466 0.094 . 1 . . . . . 99 PHE CA . 50192 1 248 . 1 . 1 100 100 PHE CB C 13 36.588 0.066 . 1 . . . . . 99 PHE CB . 50192 1 249 . 1 . 1 100 100 PHE CG C 13 138.945 0.074 . 1 . . . . . 99 PHE CG . 50192 1 250 . 1 . 1 100 100 PHE CD1 C 13 128.071 0.023 . 1 . . . . . 99 PHE CD1 . 50192 1 251 . 1 . 1 100 100 PHE CD2 C 13 128.071 0.023 . 1 . . . . . 99 PHE CD2 . 50192 1 252 . 1 . 1 100 100 PHE N N 15 117.004 0.044 . 1 . . . . . 99 PHE N . 50192 1 253 . 1 . 1 101 101 GLY C C 13 172.706 0.078 . 1 . . . . . 100 GLY C . 50192 1 254 . 1 . 1 101 101 GLY CA C 13 45.569 0.079 . 1 . . . . . 100 GLY CA . 50192 1 255 . 1 . 1 101 101 GLY N N 15 105.197 0.234 . 1 . . . . . 100 GLY N . 50192 1 256 . 1 . 1 102 102 GLY C C 13 171.317 0.000 . 1 . . . . . 101 GLY C . 50192 1 257 . 1 . 1 102 102 GLY CA C 13 46.784 0.028 . 1 . . . . . 101 GLY CA . 50192 1 258 . 1 . 1 102 102 GLY N N 15 112.023 0.000 . 1 . . . . . 101 GLY N . 50192 1 259 . 1 . 1 103 103 GLY C C 13 169.366 0.081 . 1 . . . . . 102 GLY C . 50192 1 260 . 1 . 1 103 103 GLY CA C 13 43.618 0.091 . 1 . . . . . 102 GLY CA . 50192 1 261 . 1 . 1 103 103 GLY N N 15 102.652 0.088 . 1 . . . . . 102 GLY N . 50192 1 stop_ save_