data_27602 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27602 _Entry.Title ; 13C-15N solid-state chemical shifts of three polymorphs of 6aJL2-R24G amyloid fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-11 _Entry.Accession_date 2018-09-11 _Entry.Last_release_date 2018-09-11 _Entry.Original_release_date 2018-09-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '13C-15N solid-state chemical shifts of two polymorphs of 6aJL2-R24G amyloid fibrils' _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 Lauriane Lecoq . . . . 27602 2 Thomas Wiegand . . . . 27602 3 Riccardo Cadalbert . . . . 27602 4 Luis 'del Pozo-Yauner' . . . . 27602 5 Beat Meier . H. . . 27602 6 Anja Bockmann . . . . 27602 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 27602 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 557 27602 '15N chemical shifts' 158 27602 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-04-24 2018-09-11 update BMRB 'update entry citation' 27602 1 . . 2019-02-06 2018-09-11 original author 'original release' 27602 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15276 '1H, 13C and 15N resonance assignment of 6aJL2(R25G), a highly fibrillogenic lambda VI light chain variable domain' 27602 BMRB 19798 'Solution chemical shifts of 6aJL2-R24G mutant Amyloidogenic Light Chain Protein' 27602 BMRB 19870 'Solution chemical shifts of 6aJL2 Amyloidogenic Light Chain Protein' 27602 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27602 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cbic.201800732 _Citation.PubMed_ID 30565364 _Citation.Full_citation . _Citation.Title ; A Substantial Structural Conversion of the Native Monomer Leads to In-Register Parallel Amyloid Fibril Formation in Light Chain Amyloidosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 20 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 1027 _Citation.Page_last 1031 _Citation.Year 2019 _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 Lauriane Lecoq L. . . . 27602 1 2 Thomas Wiegand T. . . . 27602 1 3 Francisco Rodriguez-Alvarez F. J. . . 27602 1 4 Riccardo Cadalbert R. . . . 27602 1 5 Guillermo Herrera G. . . . 27602 1 6 Luis 'Del Pozo-Yauner' L. . . . 27602 1 7 Beat Meier B. H. . . 27602 1 8 Anja Bockmann A. . . . 27602 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 6aJL2 27602 1 Amyloidosis 27602 1 'Light chain' 27602 1 fibrils 27602 1 'solid-state NMR' 27602 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27602 _Assembly.ID 1 _Assembly.Name 6aJL2-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 'Amyloid aggregates formed with 6aJL2 light chains.' _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 6aJL2 1 $6aJL2 A . yes native no no . . '6aJL2-R24G protein aggregates to form amyloid fibrils.' 27602 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 22 22 SG . 1 . 1 CYS 91 91 SG . . . . . . . . . . . . 27602 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2MKW . . 'solution NMR' . 'Solution structure of the protein in the monomeric form (R24G mutant)' 'R24G mutant' 27602 1 yes PDB 2MMX . . 'solution NMR' . 'Solution structure of the protein in the monomeric form' WT 27602 1 yes PDB 2W0K . . X-ray 2.35 'X-ray structure of the protein in the monomeric form' WT 27602 1 yes PDB 2W0L . . X-ray 2.2 'X-ray structure of the protein in the monomeric form (H8P mutant)' 'H8P mutant' 27602 1 yes PDB 3B5G . . X-ray 1.9 'X-ray structure of the protein in the monomeric form' WT 27602 1 yes PDB 3BDX . . X-ray 2.3 'X-ray structure of the protein in the monomeric form (P7S mutant)' 'P7S mutant' 27602 1 yes PDB 5C9K . . X-ray 1.92 'X-ray structure of the protein in the monomeric form (R24G mutant)' 'R24G mutant' 27602 1 yes PDB 5JPJ . . X-ray 2 'X-ray structure of the protein in the monomeric form (R24G mutant)' 'R24G mutant' 27602 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_6aJL2 _Entity.Sf_category entity _Entity.Sf_framecode 6aJL2 _Entity.Entry_ID 27602 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 6aJL2 _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 ; NFMLTQPHSVSESPGKTVTI SCTGSSGSIASNYVQWYQQR PGSSPTTVIYEDNQRPSGVP DRFSGSIDSSSNSASLTISG LKTEDEADYYCQSYDSSNHV VFGGGTKLTVL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sequential numbering' _Entity.Polymer_author_seq_details 'R24G mutation (increased fibrillogenicity)' _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 111 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'lamda VI light chain variable domain' _Entity.Mutation R24G _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11853.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P01721 . 'Immunoglobulin lambda variable 6-57' . . . . . . . . . . . . . . 27602 1 2 yes UNP Q5NV88 . Q5NV88_HUMAN . . . . . . . . . . . . . . 27602 1 3 yes PDB 2MKW . 6aJL2-R24G . . . . . . . . . . . . . . 27602 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'participates in the antigen recognition' 27602 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 27602 1 2 . PHE . 27602 1 3 . MET . 27602 1 4 . LEU . 27602 1 5 . THR . 27602 1 6 . GLN . 27602 1 7 . PRO . 27602 1 8 . HIS . 27602 1 9 . SER . 27602 1 10 . VAL . 27602 1 11 . SER . 27602 1 12 . GLU . 27602 1 13 . SER . 27602 1 14 . PRO . 27602 1 15 . GLY . 27602 1 16 . LYS . 27602 1 17 . THR . 27602 1 18 . VAL . 27602 1 19 . THR . 27602 1 20 . ILE . 27602 1 21 . SER . 27602 1 22 . CYS . 27602 1 23 . THR . 27602 1 24 . GLY . 27602 1 25 . SER . 27602 1 26 . SER . 27602 1 27 . GLY . 27602 1 28 . SER . 27602 1 29 . ILE . 27602 1 30 . ALA . 27602 1 31 . SER . 27602 1 32 . ASN . 27602 1 33 . TYR . 27602 1 34 . VAL . 27602 1 35 . GLN . 27602 1 36 . TRP . 27602 1 37 . TYR . 27602 1 38 . GLN . 27602 1 39 . GLN . 27602 1 40 . ARG . 27602 1 41 . PRO . 27602 1 42 . GLY . 27602 1 43 . SER . 27602 1 44 . SER . 27602 1 45 . PRO . 27602 1 46 . THR . 27602 1 47 . THR . 27602 1 48 . VAL . 27602 1 49 . ILE . 27602 1 50 . TYR . 27602 1 51 . GLU . 27602 1 52 . ASP . 27602 1 53 . ASN . 27602 1 54 . GLN . 27602 1 55 . ARG . 27602 1 56 . PRO . 27602 1 57 . SER . 27602 1 58 . GLY . 27602 1 59 . VAL . 27602 1 60 . PRO . 27602 1 61 . ASP . 27602 1 62 . ARG . 27602 1 63 . PHE . 27602 1 64 . SER . 27602 1 65 . GLY . 27602 1 66 . SER . 27602 1 67 . ILE . 27602 1 68 . ASP . 27602 1 69 . SER . 27602 1 70 . SER . 27602 1 71 . SER . 27602 1 72 . ASN . 27602 1 73 . SER . 27602 1 74 . ALA . 27602 1 75 . SER . 27602 1 76 . LEU . 27602 1 77 . THR . 27602 1 78 . ILE . 27602 1 79 . SER . 27602 1 80 . GLY . 27602 1 81 . LEU . 27602 1 82 . LYS . 27602 1 83 . THR . 27602 1 84 . GLU . 27602 1 85 . ASP . 27602 1 86 . GLU . 27602 1 87 . ALA . 27602 1 88 . ASP . 27602 1 89 . TYR . 27602 1 90 . TYR . 27602 1 91 . CYS . 27602 1 92 . GLN . 27602 1 93 . SER . 27602 1 94 . TYR . 27602 1 95 . ASP . 27602 1 96 . SER . 27602 1 97 . SER . 27602 1 98 . ASN . 27602 1 99 . HIS . 27602 1 100 . VAL . 27602 1 101 . VAL . 27602 1 102 . PHE . 27602 1 103 . GLY . 27602 1 104 . GLY . 27602 1 105 . GLY . 27602 1 106 . THR . 27602 1 107 . LYS . 27602 1 108 . LEU . 27602 1 109 . THR . 27602 1 110 . VAL . 27602 1 111 . LEU . 27602 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 . ASN 1 1 27602 1 . PHE 2 2 27602 1 . MET 3 3 27602 1 . LEU 4 4 27602 1 . THR 5 5 27602 1 . GLN 6 6 27602 1 . PRO 7 7 27602 1 . HIS 8 8 27602 1 . SER 9 9 27602 1 . VAL 10 10 27602 1 . SER 11 11 27602 1 . GLU 12 12 27602 1 . SER 13 13 27602 1 . PRO 14 14 27602 1 . GLY 15 15 27602 1 . LYS 16 16 27602 1 . THR 17 17 27602 1 . VAL 18 18 27602 1 . THR 19 19 27602 1 . ILE 20 20 27602 1 . SER 21 21 27602 1 . CYS 22 22 27602 1 . THR 23 23 27602 1 . GLY 24 24 27602 1 . SER 25 25 27602 1 . SER 26 26 27602 1 . GLY 27 27 27602 1 . SER 28 28 27602 1 . ILE 29 29 27602 1 . ALA 30 30 27602 1 . SER 31 31 27602 1 . ASN 32 32 27602 1 . TYR 33 33 27602 1 . VAL 34 34 27602 1 . GLN 35 35 27602 1 . TRP 36 36 27602 1 . TYR 37 37 27602 1 . GLN 38 38 27602 1 . GLN 39 39 27602 1 . ARG 40 40 27602 1 . PRO 41 41 27602 1 . GLY 42 42 27602 1 . SER 43 43 27602 1 . SER 44 44 27602 1 . PRO 45 45 27602 1 . THR 46 46 27602 1 . THR 47 47 27602 1 . VAL 48 48 27602 1 . ILE 49 49 27602 1 . TYR 50 50 27602 1 . GLU 51 51 27602 1 . ASP 52 52 27602 1 . ASN 53 53 27602 1 . GLN 54 54 27602 1 . ARG 55 55 27602 1 . PRO 56 56 27602 1 . SER 57 57 27602 1 . GLY 58 58 27602 1 . VAL 59 59 27602 1 . PRO 60 60 27602 1 . ASP 61 61 27602 1 . ARG 62 62 27602 1 . PHE 63 63 27602 1 . SER 64 64 27602 1 . GLY 65 65 27602 1 . SER 66 66 27602 1 . ILE 67 67 27602 1 . ASP 68 68 27602 1 . SER 69 69 27602 1 . SER 70 70 27602 1 . SER 71 71 27602 1 . ASN 72 72 27602 1 . SER 73 73 27602 1 . ALA 74 74 27602 1 . SER 75 75 27602 1 . LEU 76 76 27602 1 . THR 77 77 27602 1 . ILE 78 78 27602 1 . SER 79 79 27602 1 . GLY 80 80 27602 1 . LEU 81 81 27602 1 . LYS 82 82 27602 1 . THR 83 83 27602 1 . GLU 84 84 27602 1 . ASP 85 85 27602 1 . GLU 86 86 27602 1 . ALA 87 87 27602 1 . ASP 88 88 27602 1 . TYR 89 89 27602 1 . TYR 90 90 27602 1 . CYS 91 91 27602 1 . GLN 92 92 27602 1 . SER 93 93 27602 1 . TYR 94 94 27602 1 . ASP 95 95 27602 1 . SER 96 96 27602 1 . SER 97 97 27602 1 . ASN 98 98 27602 1 . HIS 99 99 27602 1 . VAL 100 100 27602 1 . VAL 101 101 27602 1 . PHE 102 102 27602 1 . GLY 103 103 27602 1 . GLY 104 104 27602 1 . GLY 105 105 27602 1 . THR 106 106 27602 1 . LYS 107 107 27602 1 . LEU 108 108 27602 1 . THR 109 109 27602 1 . VAL 110 110 27602 1 . LEU 111 111 27602 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 27602 _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 $6aJL2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . IGLV6-57 . 27602 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 27602 _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 $6aJL2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET27b . . . 27602 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27602 _Sample.ID 1 _Sample.Type fiber _Sample.Sub_type . _Sample.Details 'Amyloid aggregates containing mainly polymorph A.' _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 6aJL2 '[U-100% 13C; U-100% 15N]' . . 1 $6aJL2 . . 0.25 . . mg/mL . . . . 27602 1 2 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 27602 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27602 _Sample.ID 2 _Sample.Type fiber _Sample.Sub_type . _Sample.Details 'Amyloid aggregates containing polymorphs B and C.' _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 6aJL2 '[U-100% 13C; U-100% 15N]' . . 1 $6aJL2 . . 0.25 . . mg/mL . . . . 27602 2 2 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 27602 2 stop_ save_ save_mixed_labeled_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode mixed_labeled_sample_3 _Sample.Entry_ID 27602 _Sample.ID 3 _Sample.Type fiber _Sample.Sub_type . _Sample.Details 'Amyloid aggregates containing mainly polymorph A and with mixed 13C/15N labeled.' _Sample.Aggregate_sample_number . _Sample.Solvent_system noe _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 6aJL2 '[U-100% 15N]' . . 1 $6aJL2 . . 0.25 . . mg/mL . . . . 27602 3 2 6aJL2 '[U-100% 13C]' . . 1 $6aJL2 . . 0.25 . . mg/mL . . . . 27602 3 3 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 27602 3 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 27602 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Same conditions for the three samples.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 27602 1 pH 7.4 . pH 27602 1 pressure 1 . atm 27602 1 temperature 283 . K 27602 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27602 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27602 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27602 1 processing 27602 1 stop_ save_ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 27602 _Software.ID 2 _Software.Type . _Software.Name CcpNmr _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27602 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27602 2 'data analysis' 27602 2 'peak picking' 27602 2 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 27602 _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 27602 _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 . . . 27602 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 27602 _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 '2D DARR C-C 20 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 2 '3D NCACX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 3 '3D NCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 4 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 5 '2D NCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 6 '2D NCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 7 '3D CANCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 8 '2D INEPT H-C' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 9 '2D DARR C-C 20 ms' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 10 '3D CCC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 11 '3D NCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 12 '3D NCACX' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 13 '3D NCOCX' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 14 '2D NCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 15 '2D NCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 16 '3D CANCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 17 '2D INEPT H-C' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 18 '2D INEPT TOBSY C-C' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 19 '2D DARR C-C 20 ms' no . . . . . . . . . . 3 $mixed_labeled_sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 1 20 '2D PAIN N-C' no . . . . . . . . . . 3 $mixed_labeled_sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27602 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 27602 _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 'insert at center of experimental sample tube' . 'magic angle' . . 27602 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'insert at center of experimental sample tube' . 'magic angle' . . 27602 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_shifts_polymorphA _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_polymorphA _Assigned_chem_shift_list.Entry_ID 27602 _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 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 chemical shifts from Polymorph A recorded on Sample 1 and 3.' _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 DARR C-C 20 ms' . . . 27602 1 2 '3D NCACX' . . . 27602 1 3 '3D NCACB' . . . 27602 1 4 '3D NCOCX' . . . 27602 1 5 '2D NCA' . . . 27602 1 6 '2D NCO' . . . 27602 1 7 '3D CANCO' . . . 27602 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27602 1 2 $CcpNmr . . 27602 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.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 3 3 MET C C 13 174.351 0.000 . 1 . . . . . 3 MET C . 27602 1 2 . 1 1 4 4 LEU C C 13 174.139 0.000 . 1 . . . . . 4 LEU C . 27602 1 3 . 1 1 4 4 LEU CA C 13 53.487 0.064 . 1 . . . . . 4 LEU CA . 27602 1 4 . 1 1 4 4 LEU CB C 13 51.926 0.032 . 1 . . . . . 4 LEU CB . 27602 1 5 . 1 1 4 4 LEU N N 15 123.200 0.014 . 1 . . . . . 4 LEU N . 27602 1 6 . 1 1 5 5 THR C C 13 175.575 0.000 . 1 . . . . . 5 THR C . 27602 1 7 . 1 1 5 5 THR CA C 13 62.825 0.045 . 1 . . . . . 5 THR CA . 27602 1 8 . 1 1 5 5 THR CB C 13 72.477 0.000 . 1 . . . . . 5 THR CB . 27602 1 9 . 1 1 5 5 THR CG2 C 13 21.079 0.028 . 1 . . . . . 5 THR CG2 . 27602 1 10 . 1 1 5 5 THR N N 15 116.982 0.001 . 1 . . . . . 5 THR N . 27602 1 11 . 1 1 6 6 GLN C C 13 176.501 0.000 . 1 . . . . . 6 GLN C . 27602 1 12 . 1 1 6 6 GLN CA C 13 55.919 0.000 . 1 . . . . . 6 GLN CA . 27602 1 13 . 1 1 6 6 GLN CB C 13 33.315 0.000 . 1 . . . . . 6 GLN CB . 27602 1 14 . 1 1 6 6 GLN N N 15 119.561 0.004 . 1 . . . . . 6 GLN N . 27602 1 15 . 1 1 7 7 PRO N N 15 121.866 0.000 . 1 . . . . . 7 PRO N . 27602 1 16 . 1 1 11 11 SER C C 13 176.537 0.001 . 1 . . . . . 11 SER C . 27602 1 17 . 1 1 11 11 SER CA C 13 55.972 0.000 . 1 . . . . . 11 SER CA . 27602 1 18 . 1 1 11 11 SER CB C 13 65.539 0.000 . 1 . . . . . 11 SER CB . 27602 1 19 . 1 1 11 11 SER N N 15 120.074 0.000 . 1 . . . . . 11 SER N . 27602 1 20 . 1 1 12 12 GLU C C 13 175.247 0.000 . 1 . . . . . 12 GLU C . 27602 1 21 . 1 1 12 12 GLU CA C 13 57.112 0.000 . 1 . . . . . 12 GLU CA . 27602 1 22 . 1 1 12 12 GLU CB C 13 28.165 0.000 . 1 . . . . . 12 GLU CB . 27602 1 23 . 1 1 12 12 GLU N N 15 123.565 0.001 . 1 . . . . . 12 GLU N . 27602 1 24 . 1 1 13 13 SER C C 13 171.492 0.000 . 1 . . . . . 13 SER C . 27602 1 25 . 1 1 13 13 SER CA C 13 55.509 0.001 . 1 . . . . . 13 SER CA . 27602 1 26 . 1 1 13 13 SER CB C 13 65.140 0.000 . 1 . . . . . 13 SER CB . 27602 1 27 . 1 1 13 13 SER N N 15 110.463 0.000 . 1 . . . . . 13 SER N . 27602 1 28 . 1 1 14 14 PRO C C 13 176.856 0.000 . 1 . . . . . 14 PRO C . 27602 1 29 . 1 1 14 14 PRO CA C 13 62.945 0.001 . 1 . . . . . 14 PRO CA . 27602 1 30 . 1 1 14 14 PRO CB C 13 33.342 0.000 . 1 . . . . . 14 PRO CB . 27602 1 31 . 1 1 14 14 PRO CD C 13 49.598 0.000 . 1 . . . . . 14 PRO CG . 27602 1 32 . 1 1 14 14 PRO N N 15 136.586 0.054 . 1 . . . . . 14 PRO N . 27602 1 33 . 1 1 15 15 GLY C C 13 174.465 0.000 . 1 . . . . . 15 GLY C . 27602 1 34 . 1 1 15 15 GLY CA C 13 47.431 0.001 . 1 . . . . . 15 GLY CA . 27602 1 35 . 1 1 15 15 GLY N N 15 100.738 0.049 . 1 . . . . . 15 GLY N . 27602 1 36 . 1 1 16 16 LYS C C 13 173.859 0.000 . 1 . . . . . 16 LYS C . 27602 1 37 . 1 1 16 16 LYS CA C 13 53.117 0.000 . 1 . . . . . 16 LYS CA . 27602 1 38 . 1 1 16 16 LYS CB C 13 36.382 0.000 . 1 . . . . . 16 LYS CB . 27602 1 39 . 1 1 16 16 LYS N N 15 122.163 0.003 . 1 . . . . . 16 LYS N . 27602 1 40 . 1 1 23 23 THR C C 13 174.235 0.000 . 1 . . . . . 23 THR C . 27602 1 41 . 1 1 23 23 THR CA C 13 62.459 0.000 . 1 . . . . . 23 THR CA . 27602 1 42 . 1 1 23 23 THR CB C 13 72.340 0.000 . 1 . . . . . 23 THR CB . 27602 1 43 . 1 1 23 23 THR CG2 C 13 23.142 0.000 . 1 . . . . . 23 THR CG2 . 27602 1 44 . 1 1 23 23 THR N N 15 120.458 0.002 . 1 . . . . . 23 THR N . 27602 1 45 . 1 1 24 24 GLY C C 13 170.117 0.001 . 1 . . . . . 24 GLY C . 27602 1 46 . 1 1 24 24 GLY CA C 13 44.435 0.001 . 1 . . . . . 24 GLY CA . 27602 1 47 . 1 1 24 24 GLY N N 15 121.048 0.088 . 1 . . . . . 24 GLY N . 27602 1 48 . 1 1 25 25 SER C C 13 172.419 0.001 . 1 . . . . . 25 SER C . 27602 1 49 . 1 1 25 25 SER CA C 13 57.271 0.001 . 1 . . . . . 25 SER CA . 27602 1 50 . 1 1 25 25 SER CB C 13 65.687 0.000 . 1 . . . . . 25 SER CB . 27602 1 51 . 1 1 25 25 SER N N 15 113.614 0.002 . 1 . . . . . 25 SER N . 27602 1 52 . 1 1 26 26 SER C C 13 172.735 0.000 . 1 . . . . . 26 SER C . 27602 1 53 . 1 1 26 26 SER CA C 13 55.169 0.001 . 1 . . . . . 26 SER CA . 27602 1 54 . 1 1 26 26 SER CB C 13 67.006 0.000 . 1 . . . . . 26 SER CB . 27602 1 55 . 1 1 26 26 SER N N 15 111.185 0.001 . 1 . . . . . 26 SER N . 27602 1 56 . 1 1 27 27 GLY C C 13 173.642 0.000 . 1 . . . . . 27 GLY C . 27602 1 57 . 1 1 27 27 GLY CA C 13 43.502 0.001 . 1 . . . . . 27 GLY CA . 27602 1 58 . 1 1 27 27 GLY N N 15 115.680 0.001 . 1 . . . . . 27 GLY N . 27602 1 59 . 1 1 28 28 SER C C 13 174.949 0.000 . 1 . . . . . 28 SER C . 27602 1 60 . 1 1 28 28 SER CA C 13 57.995 0.001 . 1 . . . . . 28 SER CA . 27602 1 61 . 1 1 28 28 SER CB C 13 64.723 0.000 . 1 . . . . . 28 SER CB . 27602 1 62 . 1 1 28 28 SER N N 15 116.428 0.002 . 1 . . . . . 28 SER N . 27602 1 63 . 1 1 29 29 ILE C C 13 176.110 0.000 . 1 . . . . . 29 ILE C . 27602 1 64 . 1 1 29 29 ILE CA C 13 60.752 0.000 . 1 . . . . . 29 ILE CA . 27602 1 65 . 1 1 29 29 ILE CB C 13 43.306 0.000 . 1 . . . . . 29 ILE CB . 27602 1 66 . 1 1 29 29 ILE CG1 C 13 27.611 0.000 . 1 . . . . . 29 ILE CG1 . 27602 1 67 . 1 1 29 29 ILE CG2 C 13 18.635 0.000 . 1 . . . . . 29 ILE CG2 . 27602 1 68 . 1 1 29 29 ILE CD1 C 13 12.907 0.000 . 1 . . . . . 29 ILE CD1 . 27602 1 69 . 1 1 29 29 ILE N N 15 117.394 0.002 . 1 . . . . . 29 ILE N . 27602 1 70 . 1 1 30 30 ALA C C 13 174.955 0.000 . 1 . . . . . 30 ALA C . 27602 1 71 . 1 1 30 30 ALA CA C 13 50.297 0.011 . 1 . . . . . 30 ALA CA . 27602 1 72 . 1 1 30 30 ALA CB C 13 19.081 0.043 . 1 . . . . . 30 ALA CB . 27602 1 73 . 1 1 30 30 ALA N N 15 133.369 0.001 . 1 . . . . . 30 ALA N . 27602 1 74 . 1 1 31 31 SER C C 13 173.920 0.000 . 1 . . . . . 31 SER C . 27602 1 75 . 1 1 31 31 SER CA C 13 55.157 0.001 . 1 . . . . . 31 SER CA . 27602 1 76 . 1 1 31 31 SER CB C 13 65.493 0.000 . 1 . . . . . 31 SER CB . 27602 1 77 . 1 1 31 31 SER N N 15 114.191 0.001 . 1 . . . . . 31 SER N . 27602 1 78 . 1 1 32 32 ASN C C 13 175.355 0.001 . 1 . . . . . 32 ASN C . 27602 1 79 . 1 1 32 32 ASN CA C 13 52.370 0.000 . 1 . . . . . 32 ASN CA . 27602 1 80 . 1 1 32 32 ASN CB C 13 41.310 0.000 . 1 . . . . . 32 ASN CB . 27602 1 81 . 1 1 32 32 ASN N N 15 117.041 0.001 . 1 . . . . . 32 ASN N . 27602 1 82 . 1 1 33 33 TYR C C 13 174.189 0.000 . 1 . . . . . 33 TYR C . 27602 1 83 . 1 1 33 33 TYR CA C 13 52.996 0.000 . 1 . . . . . 33 TYR CA . 27602 1 84 . 1 1 33 33 TYR CB C 13 37.063 0.000 . 1 . . . . . 33 TYR CB . 27602 1 85 . 1 1 33 33 TYR N N 15 119.997 0.001 . 1 . . . . . 33 TYR N . 27602 1 86 . 1 1 41 41 PRO C C 13 175.554 0.001 . 1 . . . . . 41 PRO C . 27602 1 87 . 1 1 42 42 GLY C C 13 169.270 0.000 . 1 . . . . . 42 GLY C . 27602 1 88 . 1 1 42 42 GLY CA C 13 45.109 0.001 . 1 . . . . . 42 GLY CA . 27602 1 89 . 1 1 42 42 GLY N N 15 119.435 0.002 . 1 . . . . . 42 GLY N . 27602 1 90 . 1 1 43 43 SER C C 13 172.423 0.000 . 1 . . . . . 43 SER C . 27602 1 91 . 1 1 43 43 SER CA C 13 56.684 0.001 . 1 . . . . . 43 SER CA . 27602 1 92 . 1 1 43 43 SER CB C 13 65.979 0.000 . 1 . . . . . 43 SER CB . 27602 1 93 . 1 1 43 43 SER N N 15 116.782 0.000 . 1 . . . . . 43 SER N . 27602 1 94 . 1 1 44 44 SER C C 13 173.601 0.000 . 1 . . . . . 44 SER C . 27602 1 95 . 1 1 44 44 SER CA C 13 55.560 0.000 . 1 . . . . . 44 SER CA . 27602 1 96 . 1 1 44 44 SER CB C 13 68.165 0.000 . 1 . . . . . 44 SER CB . 27602 1 97 . 1 1 44 44 SER N N 15 116.974 0.001 . 1 . . . . . 44 SER N . 27602 1 98 . 1 1 50 50 TYR C C 13 172.774 0.000 . 1 . . . . . 50 TYR C . 27602 1 99 . 1 1 50 50 TYR CA C 13 58.864 0.000 . 1 . . . . . 50 TYR CA . 27602 1 100 . 1 1 50 50 TYR CB C 13 43.019 0.000 . 1 . . . . . 50 TYR CB . 27602 1 101 . 1 1 50 50 TYR N N 15 127.442 0.000 . 1 . . . . . 50 TYR N . 27602 1 102 . 1 1 51 51 GLU CA C 13 56.137 0.000 . 1 . . . . . 51 GLU CA . 27602 1 103 . 1 1 51 51 GLU CB C 13 31.963 0.000 . 1 . . . . . 51 GLU CB . 27602 1 104 . 1 1 51 51 GLU CG C 13 36.135 0.000 . 1 . . . . . 51 GLU CG . 27602 1 105 . 1 1 51 51 GLU CD C 13 178.892 0.000 . 1 . . . . . 51 GLU CD . 27602 1 106 . 1 1 51 51 GLU N N 15 118.943 0.000 . 1 . . . . . 51 GLU N . 27602 1 107 . 1 1 66 66 SER C C 13 174.307 0.001 . 1 . . . . . 66 SER C . 27602 1 108 . 1 1 66 66 SER CA C 13 56.169 0.000 . 1 . . . . . 66 SER CA . 27602 1 109 . 1 1 66 66 SER CB C 13 66.745 0.000 . 1 . . . . . 66 SER CB . 27602 1 110 . 1 1 66 66 SER N N 15 122.782 0.000 . 1 . . . . . 66 SER N . 27602 1 111 . 1 1 67 67 ILE C C 13 174.781 0.374 . 1 . . . . . 67 ILE C . 27602 1 112 . 1 1 67 67 ILE CA C 13 61.043 0.001 . 1 . . . . . 67 ILE CA . 27602 1 113 . 1 1 67 67 ILE CB C 13 42.167 0.000 . 1 . . . . . 67 ILE CB . 27602 1 114 . 1 1 67 67 ILE CG1 C 13 27.996 0.001 . 1 . . . . . 67 ILE CG1 . 27602 1 115 . 1 1 67 67 ILE CD1 C 13 18.440 0.001 . 1 . . . . . 67 ILE CD1 . 27602 1 116 . 1 1 67 67 ILE N N 15 122.720 0.000 . 1 . . . . . 67 ILE N . 27602 1 117 . 1 1 68 68 ASP C C 13 173.819 0.001 . 1 . . . . . 68 ASP C . 27602 1 118 . 1 1 68 68 ASP CA C 13 52.686 0.000 . 1 . . . . . 68 ASP CA . 27602 1 119 . 1 1 68 68 ASP CB C 13 42.749 0.000 . 1 . . . . . 68 ASP CB . 27602 1 120 . 1 1 68 68 ASP N N 15 129.634 0.002 . 1 . . . . . 68 ASP N . 27602 1 121 . 1 1 69 69 SER C C 13 174.164 0.000 . 1 . . . . . 69 SER C . 27602 1 122 . 1 1 69 69 SER CA C 13 58.289 0.000 . 1 . . . . . 69 SER CA . 27602 1 123 . 1 1 69 69 SER CB C 13 64.522 0.000 . 1 . . . . . 69 SER CB . 27602 1 124 . 1 1 69 69 SER N N 15 118.062 0.001 . 1 . . . . . 69 SER N . 27602 1 125 . 1 1 70 70 SER C C 13 173.038 0.000 . 1 . . . . . 70 SER C . 27602 1 126 . 1 1 70 70 SER CA C 13 58.453 0.038 . 1 . . . . . 70 SER CA . 27602 1 127 . 1 1 70 70 SER CB C 13 67.973 0.001 . 1 . . . . . 70 SER CB . 27602 1 128 . 1 1 70 70 SER N N 15 121.978 0.014 . 1 . . . . . 70 SER N . 27602 1 129 . 1 1 71 71 SER C C 13 174.581 0.000 . 1 . . . . . 71 SER C . 27602 1 130 . 1 1 71 71 SER CA C 13 59.233 0.000 . 1 . . . . . 71 SER CA . 27602 1 131 . 1 1 71 71 SER CB C 13 61.496 0.001 . 1 . . . . . 71 SER CB . 27602 1 132 . 1 1 71 71 SER N N 15 110.143 0.002 . 1 . . . . . 71 SER N . 27602 1 133 . 1 1 72 72 ASN C C 13 175.712 0.001 . 1 . . . . . 72 ASN C . 27602 1 134 . 1 1 72 72 ASN CA C 13 53.416 0.000 . 1 . . . . . 72 ASN CA . 27602 1 135 . 1 1 72 72 ASN CB C 13 40.644 0.000 . 1 . . . . . 72 ASN CB . 27602 1 136 . 1 1 72 72 ASN CG C 13 174.667 0.000 . 1 . . . . . 72 ASN CG . 27602 1 137 . 1 1 72 72 ASN N N 15 118.438 0.000 . 1 . . . . . 72 ASN N . 27602 1 138 . 1 1 73 73 SER C C 13 175.039 0.000 . 1 . . . . . 73 SER C . 27602 1 139 . 1 1 73 73 SER CA C 13 57.493 0.000 . 1 . . . . . 73 SER CA . 27602 1 140 . 1 1 73 73 SER CB C 13 66.458 0.000 . 1 . . . . . 73 SER CB . 27602 1 141 . 1 1 73 73 SER N N 15 113.693 0.000 . 1 . . . . . 73 SER N . 27602 1 142 . 1 1 74 74 ALA C C 13 175.985 0.000 . 1 . . . . . 74 ALA C . 27602 1 143 . 1 1 74 74 ALA CA C 13 52.383 0.008 . 1 . . . . . 74 ALA CA . 27602 1 144 . 1 1 74 74 ALA CB C 13 25.352 0.008 . 1 . . . . . 74 ALA CB . 27602 1 145 . 1 1 74 74 ALA N N 15 127.929 0.000 . 1 . . . . . 74 ALA N . 27602 1 146 . 1 1 75 75 SER C C 13 173.253 0.000 . 1 . . . . . 75 SER C . 27602 1 147 . 1 1 75 75 SER CA C 13 57.183 0.000 . 1 . . . . . 75 SER CA . 27602 1 148 . 1 1 75 75 SER CB C 13 64.921 0.000 . 1 . . . . . 75 SER CB . 27602 1 149 . 1 1 75 75 SER N N 15 119.269 0.000 . 1 . . . . . 75 SER N . 27602 1 150 . 1 1 76 76 LEU C C 13 175.443 0.001 . 1 . . . . . 76 LEU C . 27602 1 151 . 1 1 76 76 LEU CA C 13 54.667 0.076 . 1 . . . . . 76 LEU CA . 27602 1 152 . 1 1 76 76 LEU CB C 13 45.596 0.000 . 1 . . . . . 76 LEU CB . 27602 1 153 . 1 1 76 76 LEU CG C 13 28.084 0.000 . 1 . . . . . 76 LEU CG . 27602 1 154 . 1 1 76 76 LEU N N 15 134.076 0.002 . 1 . . . . . 76 LEU N . 27602 1 155 . 1 1 77 77 THR C C 13 172.810 0.000 . 1 . . . . . 77 THR C . 27602 1 156 . 1 1 77 77 THR CA C 13 61.820 0.000 . 1 . . . . . 77 THR CA . 27602 1 157 . 1 1 77 77 THR CB C 13 70.984 0.000 . 1 . . . . . 77 THR CB . 27602 1 158 . 1 1 77 77 THR CG2 C 13 21.439 0.000 . 1 . . . . . 77 THR CG2 . 27602 1 159 . 1 1 77 77 THR N N 15 124.042 0.001 . 1 . . . . . 77 THR N . 27602 1 160 . 1 1 78 78 ILE C C 13 175.050 0.000 . 1 . . . . . 78 ILE C . 27602 1 161 . 1 1 78 78 ILE CA C 13 61.003 0.000 . 1 . . . . . 78 ILE CA . 27602 1 162 . 1 1 78 78 ILE CB C 13 41.855 0.000 . 1 . . . . . 78 ILE CB . 27602 1 163 . 1 1 78 78 ILE CG1 C 13 27.936 0.000 . 1 . . . . . 78 ILE CG1 . 27602 1 164 . 1 1 78 78 ILE CG2 C 13 20.485 0.000 . 1 . . . . . 78 ILE CG2 . 27602 1 165 . 1 1 78 78 ILE CD1 C 13 18.179 0.000 . 1 . . . . . 78 ILE CD1 . 27602 1 166 . 1 1 78 78 ILE N N 15 126.764 0.002 . 1 . . . . . 78 ILE N . 27602 1 167 . 1 1 79 79 SER C C 13 174.776 0.000 . 1 . . . . . 79 SER C . 27602 1 168 . 1 1 79 79 SER CA C 13 55.691 0.000 . 1 . . . . . 79 SER CA . 27602 1 169 . 1 1 79 79 SER CB C 13 64.099 0.000 . 1 . . . . . 79 SER CB . 27602 1 170 . 1 1 79 79 SER N N 15 124.485 0.000 . 1 . . . . . 79 SER N . 27602 1 171 . 1 1 80 80 GLY C C 13 172.679 0.000 . 1 . . . . . 80 GLY C . 27602 1 172 . 1 1 80 80 GLY CA C 13 48.134 0.000 . 1 . . . . . 80 GLY CA . 27602 1 173 . 1 1 80 80 GLY N N 15 116.121 0.024 . 1 . . . . . 80 GLY N . 27602 1 174 . 1 1 81 81 LEU C C 13 175.531 0.000 . 1 . . . . . 81 LEU C . 27602 1 175 . 1 1 81 81 LEU CA C 13 54.738 0.000 . 1 . . . . . 81 LEU CA . 27602 1 176 . 1 1 81 81 LEU CB C 13 37.158 0.000 . 1 . . . . . 81 LEU CB . 27602 1 177 . 1 1 81 81 LEU N N 15 126.204 0.002 . 1 . . . . . 81 LEU N . 27602 1 178 . 1 1 82 82 LYS C C 13 174.675 0.000 . 1 . . . . . 82 LYS C . 27602 1 179 . 1 1 82 82 LYS CA C 13 54.246 0.001 . 1 . . . . . 82 LYS CA . 27602 1 180 . 1 1 82 82 LYS CB C 13 36.760 0.000 . 1 . . . . . 82 LYS CB . 27602 1 181 . 1 1 82 82 LYS CG C 13 26.001 0.000 . 1 . . . . . 82 LYS CG . 27602 1 182 . 1 1 82 82 LYS CD C 13 29.565 0.000 . 1 . . . . . 82 LYS CD . 27602 1 183 . 1 1 82 82 LYS N N 15 129.159 0.000 . 1 . . . . . 82 LYS N . 27602 1 184 . 1 1 83 83 THR C C 13 174.424 0.000 . 1 . . . . . 83 THR C . 27602 1 185 . 1 1 83 83 THR CA C 13 58.877 0.000 . 1 . . . . . 83 THR CA . 27602 1 186 . 1 1 83 83 THR CB C 13 71.342 0.000 . 1 . . . . . 83 THR CB . 27602 1 187 . 1 1 83 83 THR CG2 C 13 21.794 0.000 . 1 . . . . . 83 THR CG2 . 27602 1 188 . 1 1 83 83 THR N N 15 115.332 0.000 . 1 . . . . . 83 THR N . 27602 1 189 . 1 1 84 84 GLU CA C 13 54.375 0.000 . 1 . . . . . 84 GLU CA . 27602 1 190 . 1 1 84 84 GLU CB C 13 32.983 0.000 . 1 . . . . . 84 GLU CB . 27602 1 191 . 1 1 84 84 GLU CG C 13 34.771 0.000 . 1 . . . . . 84 GLU CG . 27602 1 192 . 1 1 84 84 GLU N N 15 120.310 0.001 . 1 . . . . . 84 GLU N . 27602 1 193 . 1 1 85 85 ASP C C 13 172.736 0.026 . 1 . . . . . 85 ASP C . 27602 1 194 . 1 1 86 86 GLU C C 13 175.897 0.001 . 1 . . . . . 86 GLU C . 27602 1 195 . 1 1 86 86 GLU CA C 13 58.778 0.000 . 1 . . . . . 86 GLU CA . 27602 1 196 . 1 1 86 86 GLU CB C 13 31.575 0.000 . 1 . . . . . 86 GLU CB . 27602 1 197 . 1 1 86 86 GLU CG C 13 36.520 0.000 . 1 . . . . . 86 GLU CG . 27602 1 198 . 1 1 86 86 GLU N N 15 122.937 0.000 . 1 . . . . . 86 GLU N . 27602 1 199 . 1 1 87 87 ALA C C 13 175.472 0.000 . 1 . . . . . 87 ALA C . 27602 1 200 . 1 1 87 87 ALA CA C 13 52.111 0.045 . 1 . . . . . 87 ALA CA . 27602 1 201 . 1 1 87 87 ALA CB C 13 19.434 0.012 . 1 . . . . . 87 ALA CB . 27602 1 202 . 1 1 87 87 ALA N N 15 135.590 0.060 . 1 . . . . . 87 ALA N . 27602 1 203 . 1 1 88 88 ASP C C 13 175.491 0.000 . 1 . . . . . 88 ASP C . 27602 1 204 . 1 1 88 88 ASP CA C 13 54.211 0.000 . 1 . . . . . 88 ASP CA . 27602 1 205 . 1 1 88 88 ASP CB C 13 39.907 0.000 . 1 . . . . . 88 ASP CB . 27602 1 206 . 1 1 88 88 ASP CG C 13 177.506 0.000 . 1 . . . . . 88 ASP CG . 27602 1 207 . 1 1 88 88 ASP N N 15 119.041 0.000 . 1 . . . . . 88 ASP N . 27602 1 208 . 1 1 89 89 TYR C C 13 176.781 0.000 . 1 . . . . . 89 TYR C . 27602 1 209 . 1 1 89 89 TYR CA C 13 57.862 0.000 . 1 . . . . . 89 TYR CA . 27602 1 210 . 1 1 89 89 TYR CB C 13 42.436 0.000 . 1 . . . . . 89 TYR CB . 27602 1 211 . 1 1 89 89 TYR CG C 13 130.399 0.000 . 1 . . . . . 89 TYR CG . 27602 1 212 . 1 1 89 89 TYR CD1 C 13 132.752 0.000 . 1 . . . . . 89 TYR CD1 . 27602 1 213 . 1 1 89 89 TYR CD2 C 13 132.752 0.000 . 1 . . . . . 89 TYR CD2 . 27602 1 214 . 1 1 89 89 TYR N N 15 118.737 0.002 . 1 . . . . . 89 TYR N . 27602 1 215 . 1 1 90 90 TYR C C 13 175.153 0.000 . 1 . . . . . 90 TYR C . 27602 1 216 . 1 1 90 90 TYR CA C 13 52.783 0.000 . 1 . . . . . 90 TYR CA . 27602 1 217 . 1 1 90 90 TYR CB C 13 42.634 0.000 . 1 . . . . . 90 TYR CB . 27602 1 218 . 1 1 90 90 TYR CG C 13 127.138 0.000 . 1 . . . . . 90 TYR CG . 27602 1 219 . 1 1 90 90 TYR CD1 C 13 132.560 0.367 . 1 . . . . . 90 TYR CD1 . 27602 1 220 . 1 1 90 90 TYR CD2 C 13 132.560 0.367 . 1 . . . . . 90 TYR CD2 . 27602 1 221 . 1 1 90 90 TYR N N 15 124.781 0.001 . 1 . . . . . 90 TYR N . 27602 1 222 . 1 1 91 91 CYS C C 13 172.188 0.000 . 1 . . . . . 91 CYS C . 27602 1 223 . 1 1 91 91 CYS CA C 13 58.544 0.000 . 1 . . . . . 91 CYS CA . 27602 1 224 . 1 1 91 91 CYS CB C 13 42.138 0.000 . 1 . . . . . 91 CYS CB . 27602 1 225 . 1 1 91 91 CYS N N 15 127.515 0.000 . 1 . . . . . 91 CYS N . 27602 1 226 . 1 1 92 92 GLN C C 13 175.053 0.000 . 1 . . . . . 92 GLN C . 27602 1 227 . 1 1 92 92 GLN CA C 13 55.962 0.000 . 1 . . . . . 92 GLN CA . 27602 1 228 . 1 1 92 92 GLN CB C 13 33.230 0.000 . 1 . . . . . 92 GLN CB . 27602 1 229 . 1 1 92 92 GLN CG C 13 35.824 0.000 . 1 . . . . . 92 GLN CG . 27602 1 230 . 1 1 92 92 GLN N N 15 119.544 0.001 . 1 . . . . . 92 GLN N . 27602 1 231 . 1 1 93 93 SER C C 13 172.065 0.000 . 1 . . . . . 93 SER C . 27602 1 232 . 1 1 93 93 SER CA C 13 55.403 0.266 . 1 . . . . . 93 SER CA . 27602 1 233 . 1 1 93 93 SER CB C 13 64.809 0.000 . 1 . . . . . 93 SER CB . 27602 1 234 . 1 1 93 93 SER N N 15 112.754 0.002 . 1 . . . . . 93 SER N . 27602 1 235 . 1 1 94 94 TYR C C 13 174.657 0.001 . 1 . . . . . 94 TYR C . 27602 1 236 . 1 1 94 94 TYR CA C 13 57.517 0.001 . 1 . . . . . 94 TYR CA . 27602 1 237 . 1 1 94 94 TYR CB C 13 40.673 0.000 . 1 . . . . . 94 TYR CB . 27602 1 238 . 1 1 94 94 TYR CD1 C 13 129.948 0.000 . 1 . . . . . 94 TYR CD1 . 27602 1 239 . 1 1 94 94 TYR CD2 C 13 129.948 0.000 . 1 . . . . . 94 TYR CD2 . 27602 1 240 . 1 1 94 94 TYR N N 15 127.206 0.002 . 1 . . . . . 94 TYR N . 27602 1 241 . 1 1 95 95 ASP C C 13 177.106 0.000 . 1 . . . . . 95 ASP C . 27602 1 242 . 1 1 95 95 ASP CA C 13 52.042 0.000 . 1 . . . . . 95 ASP CA . 27602 1 243 . 1 1 95 95 ASP CB C 13 43.074 0.000 . 1 . . . . . 95 ASP CB . 27602 1 244 . 1 1 95 95 ASP CG C 13 180.938 0.000 . 1 . . . . . 95 ASP CG . 27602 1 245 . 1 1 95 95 ASP N N 15 125.308 0.003 . 1 . . . . . 95 ASP N . 27602 1 246 . 1 1 96 96 SER C C 13 173.202 0.001 . 1 . . . . . 96 SER C . 27602 1 247 . 1 1 97 97 SER C C 13 172.343 0.000 . 1 . . . . . 97 SER C . 27602 1 248 . 1 1 97 97 SER CA C 13 57.847 0.000 . 1 . . . . . 97 SER CA . 27602 1 249 . 1 1 97 97 SER CB C 13 70.712 0.000 . 1 . . . . . 97 SER CB . 27602 1 250 . 1 1 97 97 SER N N 15 107.480 0.000 . 1 . . . . . 97 SER N . 27602 1 251 . 1 1 98 98 ASN C C 13 172.688 0.000 . 1 . . . . . 98 ASN C . 27602 1 252 . 1 1 98 98 ASN CA C 13 52.315 0.000 . 1 . . . . . 98 ASN CA . 27602 1 253 . 1 1 98 98 ASN CB C 13 43.103 0.000 . 1 . . . . . 98 ASN CB . 27602 1 254 . 1 1 98 98 ASN CG C 13 177.735 0.000 . 1 . . . . . 98 ASN CG . 27602 1 255 . 1 1 98 98 ASN N N 15 117.327 0.000 . 1 . . . . . 98 ASN N . 27602 1 256 . 1 1 99 99 HIS C C 13 173.248 0.002 . 1 . . . . . 99 HIS C . 27602 1 257 . 1 1 99 99 HIS CA C 13 52.484 0.000 . 1 . . . . . 99 HIS CA . 27602 1 258 . 1 1 99 99 HIS CB C 13 33.498 0.000 . 1 . . . . . 99 HIS CB . 27602 1 259 . 1 1 99 99 HIS CD2 C 13 114.854 0.000 . 1 . . . . . 99 HIS CE1 . 27602 1 260 . 1 1 99 99 HIS N N 15 126.631 0.002 . 1 . . . . . 99 HIS N . 27602 1 261 . 1 1 100 100 VAL C C 13 174.922 0.000 . 1 . . . . . 100 VAL C . 27602 1 262 . 1 1 100 100 VAL CA C 13 61.319 0.000 . 1 . . . . . 100 VAL CA . 27602 1 263 . 1 1 100 100 VAL CB C 13 35.070 0.000 . 1 . . . . . 100 VAL CB . 27602 1 264 . 1 1 100 100 VAL CG1 C 13 19.642 0.000 . 1 . . . . . 100 VAL CG1 . 27602 1 265 . 1 1 100 100 VAL CG2 C 13 19.642 0.000 . 1 . . . . . 100 VAL CG2 . 27602 1 266 . 1 1 100 100 VAL N N 15 128.022 0.002 . 1 . . . . . 100 VAL N . 27602 1 267 . 1 1 101 101 VAL C C 13 174.966 0.001 . 1 . . . . . 101 VAL C . 27602 1 268 . 1 1 101 101 VAL CA C 13 61.663 0.000 . 1 . . . . . 101 VAL CA . 27602 1 269 . 1 1 101 101 VAL CB C 13 33.089 0.000 . 1 . . . . . 101 VAL CB . 27602 1 270 . 1 1 101 101 VAL CG1 C 13 22.183 0.000 . 1 . . . . . 101 VAL CG1 . 27602 1 271 . 1 1 101 101 VAL CG2 C 13 22.183 0.000 . 1 . . . . . 101 VAL CG2 . 27602 1 272 . 1 1 101 101 VAL N N 15 128.287 0.002 . 1 . . . . . 101 VAL N . 27602 1 273 . 1 1 102 102 PHE C C 13 175.729 0.000 . 1 . . . . . 102 PHE C . 27602 1 274 . 1 1 102 102 PHE CA C 13 57.124 0.000 . 1 . . . . . 102 PHE CA . 27602 1 275 . 1 1 102 102 PHE CB C 13 41.347 0.000 . 1 . . . . . 102 PHE CB . 27602 1 276 . 1 1 102 102 PHE CG C 13 134.151 0.000 . 1 . . . . . 102 PHE CG . 27602 1 277 . 1 1 102 102 PHE CZ C 13 128.829 0.000 . 1 . . . . . 102 PHE CZ . 27602 1 278 . 1 1 102 102 PHE N N 15 116.252 0.002 . 1 . . . . . 102 PHE N . 27602 1 279 . 1 1 103 103 GLY C C 13 174.929 0.002 . 1 . . . . . 103 GLY C . 27602 1 280 . 1 1 103 103 GLY CA C 13 46.354 0.000 . 1 . . . . . 103 GLY CA . 27602 1 281 . 1 1 103 103 GLY N N 15 109.398 0.060 . 1 . . . . . 103 GLY N . 27602 1 282 . 1 1 104 104 GLY C C 13 173.260 0.003 . 1 . . . . . 104 GLY C . 27602 1 283 . 1 1 104 104 GLY CA C 13 45.025 0.002 . 1 . . . . . 104 GLY CA . 27602 1 284 . 1 1 104 104 GLY N N 15 110.341 0.173 . 1 . . . . . 104 GLY N . 27602 1 285 . 1 1 105 105 GLY C C 13 173.547 0.001 . 1 . . . . . 105 GLY C . 27602 1 286 . 1 1 105 105 GLY CA C 13 45.073 0.014 . 1 . . . . . 105 GLY CA . 27602 1 287 . 1 1 105 105 GLY N N 15 106.920 0.024 . 1 . . . . . 105 GLY N . 27602 1 288 . 1 1 106 106 THR C C 13 173.579 0.004 . 1 . . . . . 106 THR C . 27602 1 289 . 1 1 106 106 THR CA C 13 62.036 0.000 . 1 . . . . . 106 THR CA . 27602 1 290 . 1 1 106 106 THR CB C 13 69.105 0.000 . 1 . . . . . 106 THR CB . 27602 1 291 . 1 1 106 106 THR CG2 C 13 22.633 0.001 . 1 . . . . . 106 THR CG2 . 27602 1 292 . 1 1 106 106 THR N N 15 124.508 0.002 . 1 . . . . . 106 THR N . 27602 1 293 . 1 1 107 107 LYS C C 13 174.499 0.000 . 1 . . . . . 107 LYS C . 27602 1 294 . 1 1 107 107 LYS CA C 13 51.890 0.000 . 1 . . . . . 107 LYS CA . 27602 1 295 . 1 1 107 107 LYS CB C 13 31.743 0.000 . 1 . . . . . 107 LYS CB . 27602 1 296 . 1 1 107 107 LYS CE C 13 41.141 0.000 . 1 . . . . . 107 LYS CE . 27602 1 297 . 1 1 107 107 LYS N N 15 124.467 0.002 . 1 . . . . . 107 LYS N . 27602 1 stop_ save_ save_shifts_polymorphB _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_polymorphB _Assigned_chem_shift_list.Entry_ID 27602 _Assigned_chem_shift_list.ID 2 _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 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 chemical shifts from Polymorph B recorded on Sample 2.' _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 9 '2D DARR C-C 20 ms' . . . 27602 2 10 '3D CCC' . . . 27602 2 11 '3D NCACB' . . . 27602 2 12 '3D NCACX' . . . 27602 2 13 '3D NCOCX' . . . 27602 2 14 '2D NCA' . . . 27602 2 15 '2D NCO' . . . 27602 2 16 '3D CANCO' . . . 27602 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27602 2 2 $CcpNmr . . 27602 2 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.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 18 18 VAL C C 13 174.792 0.017 . 1 . . . . . 18 VAL C . 27602 2 2 . 1 1 18 18 VAL CA C 13 61.237 0.000 . 1 . . . . . 18 VAL CA . 27602 2 3 . 1 1 19 19 THR C C 13 173.472 0.063 . 1 . . . . . 19 THR C . 27602 2 4 . 1 1 19 19 THR CA C 13 61.486 0.019 . 1 . . . . . 19 THR CA . 27602 2 5 . 1 1 19 19 THR CB C 13 70.564 0.017 . 1 . . . . . 19 THR CB . 27602 2 6 . 1 1 19 19 THR CG2 C 13 21.542 0.022 . 1 . . . . . 19 THR CG2 . 27602 2 7 . 1 1 19 19 THR N N 15 126.469 0.011 . 1 . . . . . 19 THR N . 27602 2 8 . 1 1 20 20 ILE C C 13 175.826 0.049 . 1 . . . . . 20 ILE C . 27602 2 9 . 1 1 20 20 ILE CA C 13 57.582 0.040 . 1 . . . . . 20 ILE CA . 27602 2 10 . 1 1 20 20 ILE CB C 13 39.434 0.046 . 1 . . . . . 20 ILE CB . 27602 2 11 . 1 1 20 20 ILE CG1 C 13 27.645 0.018 . 1 . . . . . 20 ILE CG1 . 27602 2 12 . 1 1 20 20 ILE CG2 C 13 17.830 0.011 . 1 . . . . . 20 ILE CG2 . 27602 2 13 . 1 1 20 20 ILE N N 15 125.824 0.075 . 1 . . . . . 20 ILE N . 27602 2 14 . 1 1 21 21 SER C C 13 172.833 0.021 . 1 . . . . . 21 SER C . 27602 2 15 . 1 1 21 21 SER CA C 13 56.492 0.020 . 1 . . . . . 21 SER CA . 27602 2 16 . 1 1 21 21 SER CB C 13 65.681 0.089 . 1 . . . . . 21 SER CB . 27602 2 17 . 1 1 21 21 SER N N 15 118.269 0.020 . 1 . . . . . 21 SER N . 27602 2 18 . 1 1 22 22 CYS C C 13 174.808 0.031 . 1 . . . . . 22 CYS C . 27602 2 19 . 1 1 22 22 CYS CA C 13 54.521 0.023 . 1 . . . . . 22 CYS CA . 27602 2 20 . 1 1 22 22 CYS CB C 13 39.615 0.054 . 1 . . . . . 22 CYS CB . 27602 2 21 . 1 1 22 22 CYS N N 15 120.652 0.015 . 1 . . . . . 22 CYS N . 27602 2 22 . 1 1 23 23 THR C C 13 175.278 0.019 . 1 . . . . . 23 THR C . 27602 2 23 . 1 1 23 23 THR CA C 13 62.592 0.021 . 1 . . . . . 23 THR CA . 27602 2 24 . 1 1 23 23 THR CB C 13 71.290 0.064 . 1 . . . . . 23 THR CB . 27602 2 25 . 1 1 23 23 THR CG2 C 13 22.435 0.014 . 1 . . . . . 23 THR CG2 . 27602 2 26 . 1 1 23 23 THR N N 15 121.708 0.044 . 1 . . . . . 23 THR N . 27602 2 27 . 1 1 24 24 GLY C C 13 174.798 0.018 . 1 . . . . . 24 GLY C . 27602 2 28 . 1 1 24 24 GLY CA C 13 47.368 0.024 . 1 . . . . . 24 GLY CA . 27602 2 29 . 1 1 24 24 GLY N N 15 107.136 0.015 . 1 . . . . . 24 GLY N . 27602 2 30 . 1 1 25 25 SER C C 13 172.904 0.019 . 1 . . . . . 25 SER C . 27602 2 31 . 1 1 25 25 SER CA C 13 58.853 0.016 . 1 . . . . . 25 SER CA . 27602 2 32 . 1 1 25 25 SER CB C 13 64.937 0.035 . 1 . . . . . 25 SER CB . 27602 2 33 . 1 1 25 25 SER N N 15 117.546 0.048 . 1 . . . . . 25 SER N . 27602 2 34 . 1 1 26 26 SER C C 13 173.573 0.036 . 1 . . . . . 26 SER C . 27602 2 35 . 1 1 26 26 SER CA C 13 56.692 0.037 . 1 . . . . . 26 SER CA . 27602 2 36 . 1 1 26 26 SER CB C 13 66.339 0.041 . 1 . . . . . 26 SER CB . 27602 2 37 . 1 1 26 26 SER N N 15 114.952 0.014 . 1 . . . . . 26 SER N . 27602 2 38 . 1 1 27 27 GLY C C 13 172.104 0.029 . 1 . . . . . 27 GLY C . 27602 2 39 . 1 1 27 27 GLY CA C 13 45.200 0.049 . 1 . . . . . 27 GLY CA . 27602 2 40 . 1 1 27 27 GLY N N 15 106.748 0.050 . 1 . . . . . 27 GLY N . 27602 2 41 . 1 1 28 28 SER C C 13 174.055 0.017 . 1 . . . . . 28 SER C . 27602 2 42 . 1 1 28 28 SER CA C 13 56.057 0.022 . 1 . . . . . 28 SER CA . 27602 2 43 . 1 1 28 28 SER CB C 13 65.169 0.019 . 1 . . . . . 28 SER CB . 27602 2 44 . 1 1 28 28 SER N N 15 117.136 0.004 . 1 . . . . . 28 SER N . 27602 2 45 . 1 1 29 29 ILE C C 13 173.658 0.048 . 1 . . . . . 29 ILE C . 27602 2 46 . 1 1 29 29 ILE CA C 13 61.472 0.059 . 1 . . . . . 29 ILE CA . 27602 2 47 . 1 1 29 29 ILE CB C 13 40.723 0.043 . 1 . . . . . 29 ILE CB . 27602 2 48 . 1 1 29 29 ILE CD1 C 13 17.594 0.051 . 1 . . . . . 29 ILE CD1 . 27602 2 49 . 1 1 29 29 ILE N N 15 123.088 0.019 . 1 . . . . . 29 ILE N . 27602 2 50 . 1 1 30 30 ALA C C 13 175.882 0.057 . 1 . . . . . 30 ALA C . 27602 2 51 . 1 1 30 30 ALA CA C 13 50.146 0.075 . 1 . . . . . 30 ALA CA . 27602 2 52 . 1 1 30 30 ALA CB C 13 17.456 0.043 . 1 . . . . . 30 ALA CB . 27602 2 53 . 1 1 30 30 ALA N N 15 140.636 0.106 . 1 . . . . . 30 ALA N . 27602 2 54 . 1 1 31 31 SER C C 13 171.410 0.038 . 1 . . . . . 31 SER C . 27602 2 55 . 1 1 31 31 SER CA C 13 59.406 0.041 . 1 . . . . . 31 SER CA . 27602 2 56 . 1 1 31 31 SER CB C 13 69.047 0.045 . 1 . . . . . 31 SER CB . 27602 2 57 . 1 1 31 31 SER N N 15 115.297 0.087 . 1 . . . . . 31 SER N . 27602 2 58 . 1 1 32 32 ASN C C 13 171.999 0.018 . 1 . . . . . 32 ASN C . 27602 2 59 . 1 1 32 32 ASN CA C 13 53.614 0.041 . 1 . . . . . 32 ASN CA . 27602 2 60 . 1 1 32 32 ASN CB C 13 35.709 0.071 . 1 . . . . . 32 ASN CB . 27602 2 61 . 1 1 32 32 ASN CG C 13 178.410 0.042 . 1 . . . . . 32 ASN CG . 27602 2 62 . 1 1 32 32 ASN N N 15 117.697 0.040 . 1 . . . . . 32 ASN N . 27602 2 63 . 1 1 32 32 ASN ND2 N 15 111.795 0.018 . 1 . . . . . 32 ASN ND2 . 27602 2 64 . 1 1 33 33 TYR C C 13 174.256 0.023 . 1 . . . . . 33 TYR C . 27602 2 65 . 1 1 33 33 TYR CA C 13 53.217 0.077 . 1 . . . . . 33 TYR CA . 27602 2 66 . 1 1 33 33 TYR CB C 13 40.265 0.051 . 1 . . . . . 33 TYR CB . 27602 2 67 . 1 1 33 33 TYR N N 15 121.882 0.081 . 1 . . . . . 33 TYR N . 27602 2 68 . 1 1 39 39 GLN C C 13 173.807 0.006 . 1 . . . . . 39 GLN C . 27602 2 69 . 1 1 39 39 GLN CA C 13 56.513 0.000 . 1 . . . . . 39 GLN CA . 27602 2 70 . 1 1 40 40 ARG C C 13 174.276 0.023 . 1 . . . . . 40 ARG C . 27602 2 71 . 1 1 40 40 ARG CA C 13 54.082 0.020 . 1 . . . . . 40 ARG CA . 27602 2 72 . 1 1 40 40 ARG CB C 13 36.000 0.003 . 1 . . . . . 40 ARG CB . 27602 2 73 . 1 1 40 40 ARG CD C 13 45.692 0.026 . 1 . . . . . 40 ARG CD . 27602 2 74 . 1 1 40 40 ARG N N 15 125.788 0.030 . 1 . . . . . 40 ARG N . 27602 2 75 . 1 1 41 41 PRO C C 13 172.829 0.010 . 1 . . . . . 41 PRO C . 27602 2 76 . 1 1 41 41 PRO CA C 13 61.595 0.055 . 1 . . . . . 41 PRO CA . 27602 2 77 . 1 1 41 41 PRO CB C 13 31.997 0.008 . 1 . . . . . 41 PRO CB . 27602 2 78 . 1 1 41 41 PRO N N 15 128.107 0.018 . 1 . . . . . 41 PRO N . 27602 2 79 . 1 1 42 42 GLY C C 13 172.796 0.017 . 1 . . . . . 42 GLY C . 27602 2 80 . 1 1 42 42 GLY CA C 13 44.593 0.021 . 1 . . . . . 42 GLY CA . 27602 2 81 . 1 1 42 42 GLY N N 15 117.169 0.032 . 1 . . . . . 42 GLY N . 27602 2 82 . 1 1 43 43 SER C C 13 172.147 0.022 . 1 . . . . . 43 SER C . 27602 2 83 . 1 1 43 43 SER CA C 13 56.893 0.041 . 1 . . . . . 43 SER CA . 27602 2 84 . 1 1 43 43 SER CB C 13 66.168 0.034 . 1 . . . . . 43 SER CB . 27602 2 85 . 1 1 43 43 SER N N 15 116.771 0.053 . 1 . . . . . 43 SER N . 27602 2 86 . 1 1 44 44 SER CA C 13 56.112 0.060 . 1 . . . . . 44 SER CA . 27602 2 87 . 1 1 44 44 SER CB C 13 65.263 0.045 . 1 . . . . . 44 SER CB . 27602 2 88 . 1 1 44 44 SER N N 15 116.880 0.078 . 1 . . . . . 44 SER N . 27602 2 89 . 1 1 63 63 PHE C C 13 175.142 0.013 . 1 . . . . . 63 PHE C . 27602 2 90 . 1 1 64 64 SER C C 13 172.358 0.014 . 1 . . . . . 64 SER C . 27602 2 91 . 1 1 64 64 SER CA C 13 56.750 0.018 . 1 . . . . . 64 SER CA . 27602 2 92 . 1 1 64 64 SER CB C 13 64.372 0.055 . 1 . . . . . 64 SER CB . 27602 2 93 . 1 1 64 64 SER N N 15 126.377 0.012 . 1 . . . . . 64 SER N . 27602 2 94 . 1 1 65 65 GLY C C 13 172.514 0.014 . 1 . . . . . 65 GLY C . 27602 2 95 . 1 1 65 65 GLY CA C 13 44.213 0.017 . 1 . . . . . 65 GLY CA . 27602 2 96 . 1 1 65 65 GLY N N 15 112.798 0.013 . 1 . . . . . 65 GLY N . 27602 2 97 . 1 1 66 66 SER C C 13 172.677 0.020 . 1 . . . . . 66 SER C . 27602 2 98 . 1 1 66 66 SER CA C 13 56.888 0.037 . 1 . . . . . 66 SER CA . 27602 2 99 . 1 1 66 66 SER CB C 13 66.563 0.040 . 1 . . . . . 66 SER CB . 27602 2 100 . 1 1 66 66 SER N N 15 118.136 0.012 . 1 . . . . . 66 SER N . 27602 2 101 . 1 1 67 67 ILE C C 13 175.025 0.032 . 1 . . . . . 67 ILE C . 27602 2 102 . 1 1 67 67 ILE CA C 13 60.796 0.034 . 1 . . . . . 67 ILE CA . 27602 2 103 . 1 1 67 67 ILE CB C 13 42.240 0.070 . 1 . . . . . 67 ILE CB . 27602 2 104 . 1 1 67 67 ILE CG1 C 13 28.108 0.052 . 1 . . . . . 67 ILE CG1 . 27602 2 105 . 1 1 67 67 ILE CG2 C 13 17.564 0.027 . 1 . . . . . 67 ILE CG2 . 27602 2 106 . 1 1 67 67 ILE CD1 C 13 13.996 0.000 . 1 . . . . . 67 ILE CD1 . 27602 2 107 . 1 1 67 67 ILE N N 15 122.683 0.076 . 1 . . . . . 67 ILE N . 27602 2 108 . 1 1 68 68 ASP C C 13 176.151 0.024 . 1 . . . . . 68 ASP C . 27602 2 109 . 1 1 68 68 ASP CA C 13 52.685 0.030 . 1 . . . . . 68 ASP CA . 27602 2 110 . 1 1 68 68 ASP CB C 13 44.714 0.039 . 1 . . . . . 68 ASP CB . 27602 2 111 . 1 1 68 68 ASP CG C 13 179.185 0.022 . 1 . . . . . 68 ASP CG . 27602 2 112 . 1 1 68 68 ASP N N 15 127.862 0.021 . 1 . . . . . 68 ASP N . 27602 2 113 . 1 1 69 69 SER C C 13 173.301 0.025 . 1 . . . . . 69 SER C . 27602 2 114 . 1 1 69 69 SER CA C 13 57.955 0.024 . 1 . . . . . 69 SER CA . 27602 2 115 . 1 1 69 69 SER CB C 13 63.855 0.044 . 1 . . . . . 69 SER CB . 27602 2 116 . 1 1 69 69 SER N N 15 121.492 0.056 . 1 . . . . . 69 SER N . 27602 2 117 . 1 1 70 70 SER C C 13 172.894 0.019 . 1 . . . . . 70 SER C . 27602 2 118 . 1 1 70 70 SER CA C 13 59.517 0.027 . 1 . . . . . 70 SER CA . 27602 2 119 . 1 1 70 70 SER CB C 13 68.040 0.043 . 1 . . . . . 70 SER CB . 27602 2 120 . 1 1 70 70 SER N N 15 126.214 0.047 . 1 . . . . . 70 SER N . 27602 2 121 . 1 1 71 71 SER C C 13 173.834 0.033 . 1 . . . . . 71 SER C . 27602 2 122 . 1 1 71 71 SER CA C 13 59.363 0.032 . 1 . . . . . 71 SER CA . 27602 2 123 . 1 1 71 71 SER CB C 13 61.255 0.053 . 1 . . . . . 71 SER CB . 27602 2 124 . 1 1 71 71 SER N N 15 109.608 0.033 . 1 . . . . . 71 SER N . 27602 2 125 . 1 1 72 72 ASN C C 13 175.289 0.078 . 1 . . . . . 72 ASN C . 27602 2 126 . 1 1 72 72 ASN CA C 13 52.448 0.047 . 1 . . . . . 72 ASN CA . 27602 2 127 . 1 1 72 72 ASN CB C 13 41.170 0.052 . 1 . . . . . 72 ASN CB . 27602 2 128 . 1 1 72 72 ASN CG C 13 176.470 0.028 . 1 . . . . . 72 ASN CG . 27602 2 129 . 1 1 72 72 ASN N N 15 116.951 0.115 . 1 . . . . . 72 ASN N . 27602 2 130 . 1 1 73 73 SER C C 13 172.836 0.028 . 1 . . . . . 73 SER C . 27602 2 131 . 1 1 73 73 SER CA C 13 56.911 0.040 . 1 . . . . . 73 SER CA . 27602 2 132 . 1 1 73 73 SER CB C 13 66.057 0.077 . 1 . . . . . 73 SER CB . 27602 2 133 . 1 1 73 73 SER N N 15 114.089 0.056 . 1 . . . . . 73 SER N . 27602 2 134 . 1 1 74 74 ALA C C 13 176.399 0.026 . 1 . . . . . 74 ALA C . 27602 2 135 . 1 1 74 74 ALA CA C 13 50.430 0.030 . 1 . . . . . 74 ALA CA . 27602 2 136 . 1 1 74 74 ALA CB C 13 23.285 0.045 . 1 . . . . . 74 ALA CB . 27602 2 137 . 1 1 74 74 ALA N N 15 125.716 0.037 . 1 . . . . . 74 ALA N . 27602 2 138 . 1 1 75 75 SER C C 13 172.778 0.027 . 1 . . . . . 75 SER C . 27602 2 139 . 1 1 75 75 SER CA C 13 56.716 0.065 . 1 . . . . . 75 SER CA . 27602 2 140 . 1 1 75 75 SER CB C 13 66.396 0.084 . 1 . . . . . 75 SER CB . 27602 2 141 . 1 1 75 75 SER N N 15 118.988 0.027 . 1 . . . . . 75 SER N . 27602 2 142 . 1 1 81 81 LEU C C 13 175.796 0.059 . 1 . . . . . 81 LEU C . 27602 2 143 . 1 1 82 82 LYS C C 13 175.063 0.032 . 1 . . . . . 82 LYS C . 27602 2 144 . 1 1 82 82 LYS CA C 13 54.898 0.035 . 1 . . . . . 82 LYS CA . 27602 2 145 . 1 1 82 82 LYS CB C 13 37.145 0.062 . 1 . . . . . 82 LYS CB . 27602 2 146 . 1 1 82 82 LYS CG C 13 26.964 0.025 . 1 . . . . . 82 LYS CG . 27602 2 147 . 1 1 82 82 LYS CD C 13 29.617 0.043 . 1 . . . . . 82 LYS CD . 27602 2 148 . 1 1 82 82 LYS CE C 13 44.529 0.020 . 1 . . . . . 82 LYS CE . 27602 2 149 . 1 1 82 82 LYS N N 15 131.408 0.079 . 1 . . . . . 82 LYS N . 27602 2 150 . 1 1 83 83 THR C C 13 173.573 0.039 . 1 . . . . . 83 THR C . 27602 2 151 . 1 1 83 83 THR CA C 13 59.746 0.031 . 1 . . . . . 83 THR CA . 27602 2 152 . 1 1 83 83 THR CB C 13 69.779 0.056 . 1 . . . . . 83 THR CB . 27602 2 153 . 1 1 83 83 THR CG2 C 13 20.057 0.019 . 1 . . . . . 83 THR CG2 . 27602 2 154 . 1 1 83 83 THR N N 15 119.241 0.018 . 1 . . . . . 83 THR N . 27602 2 155 . 1 1 84 84 GLU C C 13 174.299 0.070 . 1 . . . . . 84 GLU C . 27602 2 156 . 1 1 84 84 GLU CA C 13 55.391 0.034 . 1 . . . . . 84 GLU CA . 27602 2 157 . 1 1 84 84 GLU CB C 13 36.091 0.030 . 1 . . . . . 84 GLU CB . 27602 2 158 . 1 1 84 84 GLU CD C 13 183.330 0.025 . 1 . . . . . 84 GLU CD . 27602 2 159 . 1 1 84 84 GLU N N 15 128.540 0.059 . 1 . . . . . 84 GLU N . 27602 2 160 . 1 1 85 85 ASP C C 13 175.342 0.035 . 1 . . . . . 85 ASP C . 27602 2 161 . 1 1 85 85 ASP CA C 13 52.825 0.033 . 1 . . . . . 85 ASP CA . 27602 2 162 . 1 1 85 85 ASP CB C 13 44.118 0.025 . 1 . . . . . 85 ASP CB . 27602 2 163 . 1 1 85 85 ASP N N 15 129.052 0.121 . 1 . . . . . 85 ASP N . 27602 2 164 . 1 1 86 86 GLU C C 13 173.391 0.023 . 1 . . . . . 86 GLU C . 27602 2 165 . 1 1 86 86 GLU CA C 13 57.153 0.039 . 1 . . . . . 86 GLU CA . 27602 2 166 . 1 1 86 86 GLU CB C 13 26.102 0.085 . 1 . . . . . 86 GLU CB . 27602 2 167 . 1 1 86 86 GLU N N 15 120.292 0.079 . 1 . . . . . 86 GLU N . 27602 2 168 . 1 1 87 87 ALA C C 13 179.552 0.023 . 1 . . . . . 87 ALA C . 27602 2 169 . 1 1 87 87 ALA CA C 13 53.446 0.022 . 1 . . . . . 87 ALA CA . 27602 2 170 . 1 1 87 87 ALA CB C 13 21.098 0.023 . 1 . . . . . 87 ALA CB . 27602 2 171 . 1 1 87 87 ALA N N 15 122.080 0.048 . 1 . . . . . 87 ALA N . 27602 2 172 . 1 1 88 88 ASP C C 13 172.903 0.031 . 1 . . . . . 88 ASP C . 27602 2 173 . 1 1 88 88 ASP CA C 13 53.947 0.031 . 1 . . . . . 88 ASP CA . 27602 2 174 . 1 1 88 88 ASP CB C 13 43.075 0.031 . 1 . . . . . 88 ASP CB . 27602 2 175 . 1 1 88 88 ASP CG C 13 182.857 0.030 . 1 . . . . . 88 ASP CG . 27602 2 176 . 1 1 88 88 ASP N N 15 123.290 0.041 . 1 . . . . . 88 ASP N . 27602 2 177 . 1 1 89 89 TYR C C 13 174.534 0.040 . 1 . . . . . 89 TYR C . 27602 2 178 . 1 1 89 89 TYR CA C 13 51.726 0.032 . 1 . . . . . 89 TYR CA . 27602 2 179 . 1 1 89 89 TYR CB C 13 40.322 0.078 . 1 . . . . . 89 TYR CB . 27602 2 180 . 1 1 89 89 TYR CG C 13 125.270 0.021 . 1 . . . . . 89 TYR CG . 27602 2 181 . 1 1 89 89 TYR CD1 C 13 135.855 0.029 . 1 . . . . . 89 TYR CD1 . 27602 2 182 . 1 1 89 89 TYR CD2 C 13 135.855 0.029 . 1 . . . . . 89 TYR CD2 . 27602 2 183 . 1 1 89 89 TYR N N 15 124.055 0.049 . 1 . . . . . 89 TYR N . 27602 2 184 . 1 1 90 90 TYR C C 13 177.064 0.043 . 1 . . . . . 90 TYR C . 27602 2 185 . 1 1 90 90 TYR CA C 13 51.518 0.038 . 1 . . . . . 90 TYR CA . 27602 2 186 . 1 1 90 90 TYR CB C 13 40.641 0.063 . 1 . . . . . 90 TYR CB . 27602 2 187 . 1 1 90 90 TYR N N 15 123.085 0.058 . 1 . . . . . 90 TYR N . 27602 2 188 . 1 1 91 91 CYS C C 13 173.576 0.022 . 1 . . . . . 91 CYS C . 27602 2 189 . 1 1 91 91 CYS CA C 13 58.667 0.037 . 1 . . . . . 91 CYS CA . 27602 2 190 . 1 1 91 91 CYS CB C 13 39.788 0.090 . 1 . . . . . 91 CYS CB . 27602 2 191 . 1 1 91 91 CYS N N 15 120.631 0.051 . 1 . . . . . 91 CYS N . 27602 2 192 . 1 1 92 92 GLN C C 13 173.086 0.018 . 1 . . . . . 92 GLN C . 27602 2 193 . 1 1 92 92 GLN CA C 13 54.843 0.040 . 1 . . . . . 92 GLN CA . 27602 2 194 . 1 1 92 92 GLN CB C 13 32.381 0.031 . 1 . . . . . 92 GLN CB . 27602 2 195 . 1 1 92 92 GLN N N 15 122.541 0.097 . 1 . . . . . 92 GLN N . 27602 2 196 . 1 1 93 93 SER C C 13 171.349 0.046 . 1 . . . . . 93 SER C . 27602 2 197 . 1 1 93 93 SER CA C 13 55.031 0.034 . 1 . . . . . 93 SER CA . 27602 2 198 . 1 1 93 93 SER CB C 13 65.142 0.050 . 1 . . . . . 93 SER CB . 27602 2 199 . 1 1 93 93 SER N N 15 116.217 0.035 . 1 . . . . . 93 SER N . 27602 2 200 . 1 1 94 94 TYR C C 13 174.270 0.021 . 1 . . . . . 94 TYR C . 27602 2 201 . 1 1 94 94 TYR CA C 13 55.623 0.020 . 1 . . . . . 94 TYR CA . 27602 2 202 . 1 1 94 94 TYR CB C 13 38.138 0.044 . 1 . . . . . 94 TYR CB . 27602 2 203 . 1 1 94 94 TYR CD1 C 13 132.921 0.014 . 1 . . . . . 94 TYR CD1 . 27602 2 204 . 1 1 94 94 TYR CD2 C 13 132.921 0.014 . 1 . . . . . 94 TYR CD2 . 27602 2 205 . 1 1 94 94 TYR CE1 C 13 117.621 0.000 . 1 . . . . . 94 TYR CE1 . 27602 2 206 . 1 1 94 94 TYR CE2 C 13 117.621 0.000 . 1 . . . . . 94 TYR CE2 . 27602 2 207 . 1 1 94 94 TYR CZ C 13 157.128 0.000 . 1 . . . . . 94 TYR CZ . 27602 2 208 . 1 1 94 94 TYR N N 15 133.258 0.120 . 1 . . . . . 94 TYR N . 27602 2 209 . 1 1 95 95 ASP C C 13 174.762 0.027 . 1 . . . . . 95 ASP C . 27602 2 210 . 1 1 95 95 ASP CA C 13 52.411 0.037 . 1 . . . . . 95 ASP CA . 27602 2 211 . 1 1 95 95 ASP CB C 13 41.395 0.013 . 1 . . . . . 95 ASP CB . 27602 2 212 . 1 1 95 95 ASP CG C 13 180.624 0.009 . 1 . . . . . 95 ASP CG . 27602 2 213 . 1 1 95 95 ASP N N 15 126.344 0.029 . 1 . . . . . 95 ASP N . 27602 2 214 . 1 1 96 96 SER C C 13 174.404 0.035 . 1 . . . . . 96 SER C . 27602 2 215 . 1 1 96 96 SER CA C 13 55.810 0.016 . 1 . . . . . 96 SER CA . 27602 2 216 . 1 1 96 96 SER CB C 13 64.508 0.044 . 1 . . . . . 96 SER CB . 27602 2 217 . 1 1 96 96 SER N N 15 121.163 0.055 . 1 . . . . . 96 SER N . 27602 2 218 . 1 1 97 97 SER C C 13 173.644 0.015 . 1 . . . . . 97 SER C . 27602 2 219 . 1 1 97 97 SER CA C 13 58.961 0.035 . 1 . . . . . 97 SER CA . 27602 2 220 . 1 1 97 97 SER CB C 13 65.456 0.053 . 1 . . . . . 97 SER CB . 27602 2 221 . 1 1 97 97 SER N N 15 120.707 0.050 . 1 . . . . . 97 SER N . 27602 2 222 . 1 1 98 98 ASN C C 13 171.618 0.033 . 1 . . . . . 98 ASN C . 27602 2 223 . 1 1 98 98 ASN CA C 13 53.532 0.040 . 1 . . . . . 98 ASN CA . 27602 2 224 . 1 1 98 98 ASN CB C 13 38.853 0.032 . 1 . . . . . 98 ASN CB . 27602 2 225 . 1 1 98 98 ASN CG C 13 176.316 0.015 . 1 . . . . . 98 ASN CG . 27602 2 226 . 1 1 98 98 ASN N N 15 119.609 0.034 . 1 . . . . . 98 ASN N . 27602 2 227 . 1 1 98 98 ASN ND2 N 15 114.714 0.003 . 1 . . . . . 98 ASN ND2 . 27602 2 228 . 1 1 99 99 HIS C C 13 172.592 0.012 . 1 . . . . . 99 HIS C . 27602 2 229 . 1 1 99 99 HIS CA C 13 56.012 0.031 . 1 . . . . . 99 HIS CA . 27602 2 230 . 1 1 99 99 HIS CB C 13 34.983 0.036 . 1 . . . . . 99 HIS CB . 27602 2 231 . 1 1 99 99 HIS CD2 C 13 117.257 0.038 . 1 . . . . . 99 HIS CD2 . 27602 2 232 . 1 1 99 99 HIS CE1 C 13 137.492 0.007 . 1 . . . . . 99 HIS CE1 . 27602 2 233 . 1 1 99 99 HIS N N 15 127.761 0.018 . 1 . . . . . 99 HIS N . 27602 2 234 . 1 1 100 100 VAL C C 13 174.109 0.016 . 1 . . . . . 100 VAL C . 27602 2 235 . 1 1 100 100 VAL CA C 13 59.668 0.032 . 1 . . . . . 100 VAL CA . 27602 2 236 . 1 1 100 100 VAL CB C 13 33.913 0.036 . 1 . . . . . 100 VAL CB . 27602 2 237 . 1 1 100 100 VAL CG1 C 13 21.658 0.064 . 2 . . . . . 100 VAL CG1 . 27602 2 238 . 1 1 100 100 VAL CG2 C 13 22.215 0.022 . 2 . . . . . 100 VAL CG2 . 27602 2 239 . 1 1 100 100 VAL N N 15 128.377 0.032 . 1 . . . . . 100 VAL N . 27602 2 240 . 1 1 101 101 VAL C C 13 173.883 0.055 . 1 . . . . . 101 VAL C . 27602 2 241 . 1 1 101 101 VAL CA C 13 59.301 0.050 . 1 . . . . . 101 VAL CA . 27602 2 242 . 1 1 101 101 VAL CB C 13 36.614 0.079 . 1 . . . . . 101 VAL CB . 27602 2 243 . 1 1 101 101 VAL CG1 C 13 23.490 0.028 . 2 . . . . . 101 VAL CG1 . 27602 2 244 . 1 1 101 101 VAL CG2 C 13 23.793 0.031 . 2 . . . . . 101 VAL CG2 . 27602 2 245 . 1 1 101 101 VAL N N 15 121.772 0.076 . 1 . . . . . 101 VAL N . 27602 2 246 . 1 1 102 102 PHE C C 13 175.992 0.020 . 1 . . . . . 102 PHE C . 27602 2 247 . 1 1 102 102 PHE CA C 13 55.950 0.021 . 1 . . . . . 102 PHE CA . 27602 2 248 . 1 1 102 102 PHE CB C 13 40.946 0.026 . 1 . . . . . 102 PHE CB . 27602 2 249 . 1 1 102 102 PHE N N 15 125.666 0.026 . 1 . . . . . 102 PHE N . 27602 2 250 . 1 1 103 103 GLY C C 13 174.524 0.039 . 1 . . . . . 103 GLY C . 27602 2 251 . 1 1 103 103 GLY CA C 13 46.328 0.027 . 1 . . . . . 103 GLY CA . 27602 2 252 . 1 1 103 103 GLY N N 15 114.652 0.051 . 1 . . . . . 103 GLY N . 27602 2 253 . 1 1 104 104 GLY C C 13 171.705 0.016 . 1 . . . . . 104 GLY C . 27602 2 254 . 1 1 104 104 GLY CA C 13 46.938 0.038 . 1 . . . . . 104 GLY CA . 27602 2 255 . 1 1 104 104 GLY N N 15 107.030 0.010 . 1 . . . . . 104 GLY N . 27602 2 256 . 1 1 105 105 GLY C C 13 173.211 0.029 . 1 . . . . . 105 GLY C . 27602 2 257 . 1 1 105 105 GLY CA C 13 44.465 0.068 . 1 . . . . . 105 GLY CA . 27602 2 258 . 1 1 105 105 GLY N N 15 112.959 0.013 . 1 . . . . . 105 GLY N . 27602 2 259 . 1 1 106 106 THR C C 13 174.315 0.036 . 1 . . . . . 106 THR C . 27602 2 260 . 1 1 106 106 THR CA C 13 62.456 0.037 . 1 . . . . . 106 THR CA . 27602 2 261 . 1 1 106 106 THR CB C 13 70.901 0.057 . 1 . . . . . 106 THR CB . 27602 2 262 . 1 1 106 106 THR CG2 C 13 23.335 0.036 . 1 . . . . . 106 THR CG2 . 27602 2 263 . 1 1 106 106 THR N N 15 113.754 0.042 . 1 . . . . . 106 THR N . 27602 2 264 . 1 1 107 107 LYS C C 13 172.510 0.034 . 1 . . . . . 107 LYS C . 27602 2 265 . 1 1 107 107 LYS CA C 13 55.777 0.032 . 1 . . . . . 107 LYS CA . 27602 2 266 . 1 1 107 107 LYS CB C 13 35.419 0.077 . 1 . . . . . 107 LYS CB . 27602 2 267 . 1 1 107 107 LYS CG C 13 25.776 0.021 . 1 . . . . . 107 LYS CG . 27602 2 268 . 1 1 107 107 LYS CD C 13 30.079 0.033 . 1 . . . . . 107 LYS CD . 27602 2 269 . 1 1 107 107 LYS CE C 13 42.311 0.045 . 1 . . . . . 107 LYS CE . 27602 2 270 . 1 1 107 107 LYS N N 15 134.728 0.051 . 1 . . . . . 107 LYS N . 27602 2 271 . 1 1 108 108 LEU C C 13 175.425 0.047 . 1 . . . . . 108 LEU C . 27602 2 272 . 1 1 108 108 LEU CA C 13 54.375 0.021 . 1 . . . . . 108 LEU CA . 27602 2 273 . 1 1 108 108 LEU CB C 13 46.870 0.022 . 1 . . . . . 108 LEU CB . 27602 2 274 . 1 1 108 108 LEU CG C 13 27.296 0.000 . 1 . . . . . 108 LEU CG . 27602 2 275 . 1 1 108 108 LEU N N 15 127.837 0.023 . 1 . . . . . 108 LEU N . 27602 2 276 . 1 1 109 109 THR C C 13 173.063 0.029 . 1 . . . . . 109 THR C . 27602 2 277 . 1 1 109 109 THR CA C 13 62.759 0.031 . 1 . . . . . 109 THR CA . 27602 2 278 . 1 1 109 109 THR CB C 13 70.650 0.058 . 1 . . . . . 109 THR CB . 27602 2 279 . 1 1 109 109 THR CG2 C 13 20.085 0.017 . 1 . . . . . 109 THR CG2 . 27602 2 280 . 1 1 109 109 THR N N 15 124.693 0.034 . 1 . . . . . 109 THR N . 27602 2 281 . 1 1 110 110 VAL C C 13 174.020 0.022 . 1 . . . . . 110 VAL C . 27602 2 282 . 1 1 110 110 VAL CA C 13 60.196 0.020 . 1 . . . . . 110 VAL CA . 27602 2 283 . 1 1 110 110 VAL CB C 13 35.229 0.021 . 1 . . . . . 110 VAL CB . 27602 2 284 . 1 1 110 110 VAL CG1 C 13 21.294 0.014 . 1 . . . . . 110 VAL CG1 . 27602 2 285 . 1 1 110 110 VAL N N 15 126.105 0.039 . 1 . . . . . 110 VAL N . 27602 2 stop_ save_ save_shifts_polymorphC _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_polymorphC _Assigned_chem_shift_list.Entry_ID 27602 _Assigned_chem_shift_list.ID 3 _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 9 '2D DARR C-C 20 ms' . . . 27602 3 11 '3D NCACB' . . . 27602 3 12 '3D NCACX' . . . 27602 3 13 '3D NCOCX' . . . 27602 3 16 '3D CANCO' . . . 27602 3 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.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 29 29 ILE C C 13 174.134 0.009 . 1 . . . . . 29 ILE C . 27602 3 2 . 1 1 29 29 ILE CA C 13 62.072 0.000 . 1 . . . . . 29 ILE CA . 27602 3 3 . 1 1 30 30 ALA C C 13 174.788 0.011 . 1 . . . . . 30 ALA C . 27602 3 4 . 1 1 30 30 ALA CA C 13 49.890 0.022 . 1 . . . . . 30 ALA CA . 27602 3 5 . 1 1 30 30 ALA CB C 13 21.299 0.011 . 1 . . . . . 30 ALA CB . 27602 3 6 . 1 1 30 30 ALA N N 15 129.173 0.015 . 1 . . . . . 30 ALA N . 27602 3 7 . 1 1 31 31 SER C C 13 173.555 0.028 . 1 . . . . . 31 SER C . 27602 3 8 . 1 1 31 31 SER CA C 13 55.429 0.023 . 1 . . . . . 31 SER CA . 27602 3 9 . 1 1 31 31 SER CB C 13 63.756 0.043 . 1 . . . . . 31 SER CB . 27602 3 10 . 1 1 31 31 SER N N 15 118.733 0.037 . 1 . . . . . 31 SER N . 27602 3 11 . 1 1 32 32 ASN C C 13 169.459 0.048 . 1 . . . . . 32 ASN C . 27602 3 12 . 1 1 32 32 ASN CA C 13 54.740 0.036 . 1 . . . . . 32 ASN CA . 27602 3 13 . 1 1 32 32 ASN CB C 13 36.068 0.072 . 1 . . . . . 32 ASN CB . 27602 3 14 . 1 1 32 32 ASN CG C 13 178.210 0.021 . 1 . . . . . 32 ASN CG . 27602 3 15 . 1 1 32 32 ASN N N 15 122.767 0.019 . 1 . . . . . 32 ASN N . 27602 3 16 . 1 1 33 33 TYR C C 13 172.862 0.088 . 1 . . . . . 33 TYR C . 27602 3 17 . 1 1 33 33 TYR CA C 13 57.002 0.045 . 1 . . . . . 33 TYR CA . 27602 3 18 . 1 1 33 33 TYR CB C 13 43.732 0.054 . 1 . . . . . 33 TYR CB . 27602 3 19 . 1 1 33 33 TYR N N 15 128.996 0.055 . 1 . . . . . 33 TYR N . 27602 3 20 . 1 1 64 64 SER C C 13 171.798 0.000 . 1 . . . . . 64 SER C . 27602 3 21 . 1 1 65 65 GLY C C 13 172.551 0.003 . 1 . . . . . 65 GLY C . 27602 3 22 . 1 1 65 65 GLY CA C 13 44.453 0.003 . 1 . . . . . 65 GLY CA . 27602 3 23 . 1 1 65 65 GLY N N 15 112.568 0.007 . 1 . . . . . 65 GLY N . 27602 3 24 . 1 1 66 66 SER C C 13 172.575 0.017 . 1 . . . . . 66 SER C . 27602 3 25 . 1 1 66 66 SER CA C 13 57.296 0.019 . 1 . . . . . 66 SER CA . 27602 3 26 . 1 1 66 66 SER CB C 13 66.813 0.004 . 1 . . . . . 66 SER CB . 27602 3 27 . 1 1 66 66 SER N N 15 117.568 0.013 . 1 . . . . . 66 SER N . 27602 3 28 . 1 1 67 67 ILE C C 13 175.149 0.024 . 1 . . . . . 67 ILE C . 27602 3 29 . 1 1 67 67 ILE CA C 13 60.557 0.053 . 1 . . . . . 67 ILE CA . 27602 3 30 . 1 1 67 67 ILE CB C 13 39.926 0.027 . 1 . . . . . 67 ILE CB . 27602 3 31 . 1 1 67 67 ILE CG1 C 13 27.724 0.046 . 1 . . . . . 67 ILE CG1 . 27602 3 32 . 1 1 67 67 ILE CG2 C 13 17.322 0.167 . 1 . . . . . 67 ILE CG2 . 27602 3 33 . 1 1 67 67 ILE CD1 C 13 16.450 0.020 . 1 . . . . . 67 ILE CD1 . 27602 3 34 . 1 1 67 67 ILE N N 15 123.106 0.005 . 1 . . . . . 67 ILE N . 27602 3 35 . 1 1 68 68 ASP C C 13 177.365 0.063 . 1 . . . . . 68 ASP C . 27602 3 36 . 1 1 68 68 ASP CA C 13 53.070 0.039 . 1 . . . . . 68 ASP CA . 27602 3 37 . 1 1 68 68 ASP CB C 13 43.408 0.072 . 1 . . . . . 68 ASP CB . 27602 3 38 . 1 1 68 68 ASP CG C 13 179.556 0.021 . 1 . . . . . 68 ASP CG . 27602 3 39 . 1 1 68 68 ASP N N 15 124.852 0.053 . 1 . . . . . 68 ASP N . 27602 3 40 . 1 1 69 69 SER C C 13 176.006 0.022 . 1 . . . . . 69 SER C . 27602 3 41 . 1 1 69 69 SER CA C 13 56.584 0.016 . 1 . . . . . 69 SER CA . 27602 3 42 . 1 1 69 69 SER CB C 13 64.493 0.092 . 1 . . . . . 69 SER CB . 27602 3 43 . 1 1 69 69 SER N N 15 117.935 0.037 . 1 . . . . . 69 SER N . 27602 3 44 . 1 1 70 70 SER C C 13 173.377 0.056 . 1 . . . . . 70 SER C . 27602 3 45 . 1 1 70 70 SER CA C 13 56.216 0.023 . 1 . . . . . 70 SER CA . 27602 3 46 . 1 1 70 70 SER CB C 13 66.717 0.040 . 1 . . . . . 70 SER CB . 27602 3 47 . 1 1 70 70 SER N N 15 122.838 0.038 . 1 . . . . . 70 SER N . 27602 3 48 . 1 1 71 71 SER C C 13 173.781 0.042 . 1 . . . . . 71 SER C . 27602 3 49 . 1 1 71 71 SER CA C 13 58.860 0.042 . 1 . . . . . 71 SER CA . 27602 3 50 . 1 1 71 71 SER CB C 13 61.307 0.056 . 1 . . . . . 71 SER CB . 27602 3 51 . 1 1 71 71 SER N N 15 113.189 0.063 . 1 . . . . . 71 SER N . 27602 3 52 . 1 1 72 72 ASN C C 13 175.514 0.027 . 1 . . . . . 72 ASN C . 27602 3 53 . 1 1 72 72 ASN CA C 13 52.430 0.027 . 1 . . . . . 72 ASN CA . 27602 3 54 . 1 1 72 72 ASN CB C 13 41.219 0.033 . 1 . . . . . 72 ASN CB . 27602 3 55 . 1 1 72 72 ASN N N 15 117.983 0.184 . 1 . . . . . 72 ASN N . 27602 3 56 . 1 1 73 73 SER C C 13 172.791 0.001 . 1 . . . . . 73 SER C . 27602 3 57 . 1 1 73 73 SER CA C 13 56.913 0.016 . 1 . . . . . 73 SER CA . 27602 3 58 . 1 1 73 73 SER CB C 13 66.114 0.000 . 1 . . . . . 73 SER CB . 27602 3 59 . 1 1 73 73 SER N N 15 114.108 0.036 . 1 . . . . . 73 SER N . 27602 3 60 . 1 1 74 74 ALA C C 13 176.530 0.016 . 1 . . . . . 74 ALA C . 27602 3 61 . 1 1 74 74 ALA CA C 13 50.562 0.030 . 1 . . . . . 74 ALA CA . 27602 3 62 . 1 1 74 74 ALA CB C 13 24.120 0.082 . 1 . . . . . 74 ALA CB . 27602 3 63 . 1 1 74 74 ALA N N 15 124.098 0.047 . 1 . . . . . 74 ALA N . 27602 3 64 . 1 1 75 75 SER C C 13 173.480 0.453 . 1 . . . . . 75 SER C . 27602 3 65 . 1 1 75 75 SER CA C 13 56.927 0.041 . 1 . . . . . 75 SER CA . 27602 3 66 . 1 1 75 75 SER CB C 13 64.550 0.040 . 1 . . . . . 75 SER CB . 27602 3 67 . 1 1 75 75 SER N N 15 118.621 0.047 . 1 . . . . . 75 SER N . 27602 3 68 . 1 1 90 90 TYR C C 13 177.195 0.021 . 1 . . . . . 90 TYR C . 27602 3 69 . 1 1 90 90 TYR CA C 13 51.524 0.033 . 1 . . . . . 90 TYR CA . 27602 3 70 . 1 1 90 90 TYR CB C 13 41.089 0.033 . 1 . . . . . 90 TYR CB . 27602 3 71 . 1 1 90 90 TYR N N 15 122.852 0.000 . 1 . . . . . 90 TYR N . 27602 3 72 . 1 1 91 91 CYS C C 13 171.560 0.042 . 1 . . . . . 91 CYS C . 27602 3 73 . 1 1 91 91 CYS CA C 13 56.952 0.020 . 1 . . . . . 91 CYS CA . 27602 3 74 . 1 1 91 91 CYS CB C 13 40.887 0.037 . 1 . . . . . 91 CYS CB . 27602 3 75 . 1 1 91 91 CYS N N 15 123.967 0.021 . 1 . . . . . 91 CYS N . 27602 3 76 . 1 1 92 92 GLN C C 13 173.066 0.031 . 1 . . . . . 92 GLN C . 27602 3 77 . 1 1 92 92 GLN CA C 13 54.157 0.037 . 1 . . . . . 92 GLN CA . 27602 3 78 . 1 1 92 92 GLN CB C 13 32.248 0.057 . 1 . . . . . 92 GLN CB . 27602 3 79 . 1 1 92 92 GLN N N 15 124.122 0.092 . 1 . . . . . 92 GLN N . 27602 3 80 . 1 1 93 93 SER C C 13 171.343 0.016 . 1 . . . . . 93 SER C . 27602 3 81 . 1 1 93 93 SER CA C 13 54.874 0.021 . 1 . . . . . 93 SER CA . 27602 3 82 . 1 1 93 93 SER CB C 13 64.275 0.039 . 1 . . . . . 93 SER CB . 27602 3 83 . 1 1 93 93 SER N N 15 117.252 0.073 . 1 . . . . . 93 SER N . 27602 3 84 . 1 1 94 94 TYR C C 13 175.189 0.011 . 1 . . . . . 94 TYR C . 27602 3 85 . 1 1 94 94 TYR CA C 13 55.773 0.042 . 1 . . . . . 94 TYR CA . 27602 3 86 . 1 1 94 94 TYR CB C 13 39.491 0.053 . 1 . . . . . 94 TYR CB . 27602 3 87 . 1 1 94 94 TYR CD1 C 13 131.982 0.033 . 1 . . . . . 94 TYR CD1 . 27602 3 88 . 1 1 94 94 TYR CD2 C 13 131.982 0.033 . 1 . . . . . 94 TYR CD2 . 27602 3 89 . 1 1 94 94 TYR CE1 C 13 117.601 0.000 . 1 . . . . . 94 TYR CE1 . 27602 3 90 . 1 1 94 94 TYR CE2 C 13 117.601 0.000 . 1 . . . . . 94 TYR CE2 . 27602 3 91 . 1 1 94 94 TYR N N 15 133.144 0.123 . 1 . . . . . 94 TYR N . 27602 3 92 . 1 1 95 95 ASP C C 13 173.895 0.021 . 1 . . . . . 95 ASP C . 27602 3 93 . 1 1 95 95 ASP CA C 13 52.404 0.019 . 1 . . . . . 95 ASP CA . 27602 3 94 . 1 1 95 95 ASP CB C 13 41.811 0.023 . 1 . . . . . 95 ASP CB . 27602 3 95 . 1 1 95 95 ASP CG C 13 180.489 0.016 . 1 . . . . . 95 ASP CG . 27602 3 96 . 1 1 95 95 ASP N N 15 128.283 0.007 . 1 . . . . . 95 ASP N . 27602 3 97 . 1 1 100 100 VAL C C 13 174.249 0.000 . 1 . . . . . 100 VAL C . 27602 3 98 . 1 1 101 101 VAL C C 13 175.371 0.006 . 1 . . . . . 101 VAL C . 27602 3 99 . 1 1 101 101 VAL CA C 13 60.872 0.025 . 1 . . . . . 101 VAL CA . 27602 3 100 . 1 1 101 101 VAL CB C 13 33.538 0.023 . 1 . . . . . 101 VAL CB . 27602 3 101 . 1 1 101 101 VAL CG1 C 13 22.730 0.005 . 1 . . . . . 101 VAL CG1 . 27602 3 102 . 1 1 101 101 VAL N N 15 122.461 0.010 . 1 . . . . . 101 VAL N . 27602 3 103 . 1 1 102 102 PHE C C 13 176.806 0.052 . 1 . . . . . 102 PHE C . 27602 3 104 . 1 1 102 102 PHE CA C 13 55.258 0.034 . 1 . . . . . 102 PHE CA . 27602 3 105 . 1 1 102 102 PHE CB C 13 37.675 0.022 . 1 . . . . . 102 PHE CB . 27602 3 106 . 1 1 102 102 PHE N N 15 130.553 0.172 . 1 . . . . . 102 PHE N . 27602 3 107 . 1 1 103 103 GLY C C 13 172.107 0.075 . 1 . . . . . 103 GLY C . 27602 3 108 . 1 1 103 103 GLY CA C 13 44.728 0.039 . 1 . . . . . 103 GLY CA . 27602 3 109 . 1 1 103 103 GLY N N 15 107.083 0.014 . 1 . . . . . 103 GLY N . 27602 3 110 . 1 1 104 104 GLY C C 13 178.175 0.020 . 1 . . . . . 104 GLY C . 27602 3 111 . 1 1 104 104 GLY CA C 13 44.985 0.017 . 1 . . . . . 104 GLY CA . 27602 3 112 . 1 1 104 104 GLY N N 15 104.287 0.015 . 1 . . . . . 104 GLY N . 27602 3 113 . 1 1 105 105 GLY C C 13 173.939 0.039 . 1 . . . . . 105 GLY C . 27602 3 114 . 1 1 105 105 GLY CA C 13 49.347 0.013 . 1 . . . . . 105 GLY CA . 27602 3 115 . 1 1 105 105 GLY N N 15 116.478 0.031 . 1 . . . . . 105 GLY N . 27602 3 116 . 1 1 106 106 THR C C 13 172.565 0.036 . 1 . . . . . 106 THR C . 27602 3 117 . 1 1 106 106 THR CA C 13 61.781 0.039 . 1 . . . . . 106 THR CA . 27602 3 118 . 1 1 106 106 THR CB C 13 69.088 0.056 . 1 . . . . . 106 THR CB . 27602 3 119 . 1 1 106 106 THR CG2 C 13 23.907 0.037 . 1 . . . . . 106 THR CG2 . 27602 3 120 . 1 1 106 106 THR N N 15 121.495 0.046 . 1 . . . . . 106 THR N . 27602 3 121 . 1 1 108 108 LEU C C 13 175.241 0.015 . 1 . . . . . 108 LEU C . 27602 3 122 . 1 1 108 108 LEU CA C 13 52.822 0.004 . 1 . . . . . 108 LEU CA . 27602 3 123 . 1 1 108 108 LEU CB C 13 39.797 0.049 . 1 . . . . . 108 LEU CB . 27602 3 124 . 1 1 109 109 THR C C 13 172.325 0.044 . 1 . . . . . 109 THR C . 27602 3 125 . 1 1 109 109 THR CA C 13 62.066 0.012 . 1 . . . . . 109 THR CA . 27602 3 126 . 1 1 109 109 THR CB C 13 70.447 0.038 . 1 . . . . . 109 THR CB . 27602 3 127 . 1 1 109 109 THR CG2 C 13 20.601 0.043 . 1 . . . . . 109 THR CG2 . 27602 3 128 . 1 1 109 109 THR N N 15 127.601 0.006 . 1 . . . . . 109 THR N . 27602 3 129 . 1 1 110 110 VAL C C 13 173.687 0.004 . 1 . . . . . 110 VAL C . 27602 3 130 . 1 1 110 110 VAL CA C 13 60.291 0.007 . 1 . . . . . 110 VAL CA . 27602 3 131 . 1 1 110 110 VAL CB C 13 35.303 0.006 . 1 . . . . . 110 VAL CB . 27602 3 132 . 1 1 110 110 VAL CG1 C 13 21.249 0.009 . 1 . . . . . 110 VAL CG1 . 27602 3 133 . 1 1 110 110 VAL N N 15 126.597 0.004 . 1 . . . . . 110 VAL N . 27602 3 stop_ save_