data_16448 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16448 _Entry.Title ; Resonance assignments of the SH3 domain of phosphatidylinositol-3-kinase (PI3-SH3) in amyloid fibril form determined by MAS NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-13 _Entry.Accession_date 2009-08-13 _Entry.Last_release_date 2009-12-18 _Entry.Original_release_date 2009-12-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details 'Backbone and sidechain 13C and 15N chemical shifts' _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.Entry_ID 1 Marvin Bayro . J. . 16448 2 Thorsten Maly . . . 16448 3 Neil Birkett . R. . 16448 4 Christopher Dobson . M. . 16448 5 Robert Griffin . G. . 16448 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Francis Bitter Magnet Laboratory and Department of Chemistry, Massachusetts Institute of Technology' . 16448 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16448 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 247 16448 '15N chemical shifts' 68 16448 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-12-18 2009-08-13 original author . 16448 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16448 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19562810 _Citation.Full_citation . _Citation.Title 'Long-range correlations between aliphatic 13C nuclei in protein MAS NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 48 _Citation.Journal_issue 31 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5708 _Citation.Page_last 5710 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 Marvin Bayro . J. . 16448 1 2 Thorsten Maly . . . 16448 1 3 Neil Birkett . R. . 16448 1 4 Christopher Dobson . M. . 16448 1 5 Robert Griffin . G. . 16448 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16448 _Assembly.ID 1 _Assembly.Name 'PI3-SH3 amyloid fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PI3-SH3 subunits' 1 $PI3-SH3 A . yes unfolded yes no . . . 16448 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PI3-SH3 _Entity.Sf_category entity _Entity.Sf_framecode PI3-SH3 _Entity.Entry_ID 16448 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PI3-SH3 _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 ; GSMSAEGYQYRALYDYKKER EEDIDLHLGDILTVNKGSLV ALGFSDGQEAKPEEIGWLNG YNETTGERGDFPGTYVEYIG RKKISP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'SH3 domain of the 85 alpha subunit of phosphatidylinositol-3-kinase' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 no BMRB 17121 . PISH3 . . . . . 100.00 90 98.84 100.00 7.81e-54 . . . . 16448 1 2 no BMRB 19110 . PI3-SH3 . . . . . 100.00 86 100.00 100.00 3.17e-54 . . . . 16448 1 3 no PDB 1PHT . "Phosphatidylinositol 3-Kinase P85-Alpha Subunit Sh3 Domain, Residues 1-85" . . . . . 97.67 85 98.81 100.00 2.28e-52 . . . . 16448 1 4 no PDB 1PKS . "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" . . . . . 91.86 79 98.73 100.00 1.71e-48 . . . . 16448 1 5 no PDB 1PKT . "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" . . . . . 91.86 79 98.73 100.00 1.71e-48 . . . . 16448 1 6 no PDB 1PNJ . "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" . . . . . 100.00 86 100.00 100.00 3.17e-54 . . . . 16448 1 7 no PDB 2PNI . "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" . . . . . 100.00 86 100.00 100.00 3.17e-54 . . . . 16448 1 8 no PDB 3I5R . "Pi3k Sh3 Domain In Complex With A Peptide Ligand" . . . . . 96.51 83 98.80 100.00 2.26e-51 . . . . 16448 1 9 no PDB 3I5S . "Crystal Structure Of Pi3k Sh3" . . . . . 96.51 83 98.80 100.00 2.26e-51 . . . . 16448 1 10 no EMBL CAH92731 . "hypothetical protein [Pongo abelii]" . . . . . 97.67 724 98.81 100.00 2.71e-49 . . . . 16448 1 11 no GB AAA79511 . "phosphatidylinositol 3-kinase [Bos taurus]" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 16448 1 12 no GB AAH94795 . "Phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 16448 1 13 no GB EAW51312 . "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 16448 1 14 no GB EAW51313 . "phosphoinositide-3-kinase, regulatory subunit 1 (p85 alpha), isoform CRA_b [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 16448 1 15 no GB EFB13241 . "hypothetical protein PANDA_003961, partial [Ailuropoda melanoleuca]" . . . . . 97.67 733 97.62 100.00 5.27e-49 . . . . 16448 1 16 no REF NP_001126593 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Pongo abelii]" . . . . . 97.67 724 98.81 100.00 2.71e-49 . . . . 16448 1 17 no REF NP_001248126 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Macaca mulatta]" . . . . . 97.67 724 98.81 100.00 3.43e-49 . . . . 16448 1 18 no REF NP_777000 . "phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 16448 1 19 no REF NP_852664 . "phosphatidylinositol 3-kinase regulatory subunit alpha isoform 1 [Homo sapiens]" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 16448 1 20 no REF XP_001491621 . "PREDICTED: phosphatidylinositol 3-kinase regulatory subunit alpha isoform 1 [Equus caballus]" . . . . . 97.67 724 97.62 98.81 1.14e-48 . . . . 16448 1 21 no SP P23727 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 16448 1 22 no SP P27986 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 97.67 724 98.81 100.00 2.87e-49 . . . . 16448 1 23 no SP Q5R685 . "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" . . . . . 97.67 724 98.81 100.00 2.71e-49 . . . . 16448 1 24 no TPG DAA17994 . "TPA: phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" . . . . . 97.67 724 100.00 100.00 1.60e-49 . . . . 16448 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 . GLY . 16448 1 2 . SER . 16448 1 3 . MET . 16448 1 4 . SER . 16448 1 5 . ALA . 16448 1 6 . GLU . 16448 1 7 . GLY . 16448 1 8 . TYR . 16448 1 9 . GLN . 16448 1 10 . TYR . 16448 1 11 . ARG . 16448 1 12 . ALA . 16448 1 13 . LEU . 16448 1 14 . TYR . 16448 1 15 . ASP . 16448 1 16 . TYR . 16448 1 17 . LYS . 16448 1 18 . LYS . 16448 1 19 . GLU . 16448 1 20 . ARG . 16448 1 21 . GLU . 16448 1 22 . GLU . 16448 1 23 . ASP . 16448 1 24 . ILE . 16448 1 25 . ASP . 16448 1 26 . LEU . 16448 1 27 . HIS . 16448 1 28 . LEU . 16448 1 29 . GLY . 16448 1 30 . ASP . 16448 1 31 . ILE . 16448 1 32 . LEU . 16448 1 33 . THR . 16448 1 34 . VAL . 16448 1 35 . ASN . 16448 1 36 . LYS . 16448 1 37 . GLY . 16448 1 38 . SER . 16448 1 39 . LEU . 16448 1 40 . VAL . 16448 1 41 . ALA . 16448 1 42 . LEU . 16448 1 43 . GLY . 16448 1 44 . PHE . 16448 1 45 . SER . 16448 1 46 . ASP . 16448 1 47 . GLY . 16448 1 48 . GLN . 16448 1 49 . GLU . 16448 1 50 . ALA . 16448 1 51 . LYS . 16448 1 52 . PRO . 16448 1 53 . GLU . 16448 1 54 . GLU . 16448 1 55 . ILE . 16448 1 56 . GLY . 16448 1 57 . TRP . 16448 1 58 . LEU . 16448 1 59 . ASN . 16448 1 60 . GLY . 16448 1 61 . TYR . 16448 1 62 . ASN . 16448 1 63 . GLU . 16448 1 64 . THR . 16448 1 65 . THR . 16448 1 66 . GLY . 16448 1 67 . GLU . 16448 1 68 . ARG . 16448 1 69 . GLY . 16448 1 70 . ASP . 16448 1 71 . PHE . 16448 1 72 . PRO . 16448 1 73 . GLY . 16448 1 74 . THR . 16448 1 75 . TYR . 16448 1 76 . VAL . 16448 1 77 . GLU . 16448 1 78 . TYR . 16448 1 79 . ILE . 16448 1 80 . GLY . 16448 1 81 . ARG . 16448 1 82 . LYS . 16448 1 83 . LYS . 16448 1 84 . ILE . 16448 1 85 . SER . 16448 1 86 . PRO . 16448 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16448 1 . SER 2 2 16448 1 . MET 3 3 16448 1 . SER 4 4 16448 1 . ALA 5 5 16448 1 . GLU 6 6 16448 1 . GLY 7 7 16448 1 . TYR 8 8 16448 1 . GLN 9 9 16448 1 . TYR 10 10 16448 1 . ARG 11 11 16448 1 . ALA 12 12 16448 1 . LEU 13 13 16448 1 . TYR 14 14 16448 1 . ASP 15 15 16448 1 . TYR 16 16 16448 1 . LYS 17 17 16448 1 . LYS 18 18 16448 1 . GLU 19 19 16448 1 . ARG 20 20 16448 1 . GLU 21 21 16448 1 . GLU 22 22 16448 1 . ASP 23 23 16448 1 . ILE 24 24 16448 1 . ASP 25 25 16448 1 . LEU 26 26 16448 1 . HIS 27 27 16448 1 . LEU 28 28 16448 1 . GLY 29 29 16448 1 . ASP 30 30 16448 1 . ILE 31 31 16448 1 . LEU 32 32 16448 1 . THR 33 33 16448 1 . VAL 34 34 16448 1 . ASN 35 35 16448 1 . LYS 36 36 16448 1 . GLY 37 37 16448 1 . SER 38 38 16448 1 . LEU 39 39 16448 1 . VAL 40 40 16448 1 . ALA 41 41 16448 1 . LEU 42 42 16448 1 . GLY 43 43 16448 1 . PHE 44 44 16448 1 . SER 45 45 16448 1 . ASP 46 46 16448 1 . GLY 47 47 16448 1 . GLN 48 48 16448 1 . GLU 49 49 16448 1 . ALA 50 50 16448 1 . LYS 51 51 16448 1 . PRO 52 52 16448 1 . GLU 53 53 16448 1 . GLU 54 54 16448 1 . ILE 55 55 16448 1 . GLY 56 56 16448 1 . TRP 57 57 16448 1 . LEU 58 58 16448 1 . ASN 59 59 16448 1 . GLY 60 60 16448 1 . TYR 61 61 16448 1 . ASN 62 62 16448 1 . GLU 63 63 16448 1 . THR 64 64 16448 1 . THR 65 65 16448 1 . GLY 66 66 16448 1 . GLU 67 67 16448 1 . ARG 68 68 16448 1 . GLY 69 69 16448 1 . ASP 70 70 16448 1 . PHE 71 71 16448 1 . PRO 72 72 16448 1 . GLY 73 73 16448 1 . THR 74 74 16448 1 . TYR 75 75 16448 1 . VAL 76 76 16448 1 . GLU 77 77 16448 1 . TYR 78 78 16448 1 . ILE 79 79 16448 1 . GLY 80 80 16448 1 . ARG 81 81 16448 1 . LYS 82 82 16448 1 . LYS 83 83 16448 1 . ILE 84 84 16448 1 . SER 85 85 16448 1 . PRO 86 86 16448 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 16448 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PI3-SH3 . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 16448 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 16448 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PI3-SH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pLysS . . . . . . 16448 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16448 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details 'Amyloid fibrils grown at pH 2.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system glycerol/water _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 PI3-SH3 '[U-13C; U-15N]' . . 1 $PI3-SH3 . . 8 . . mg . . . . 16448 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16448 _Sample.ID 2 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details 'Amyloid fibrils grown at pH 2.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system glycerol/water _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 PI3-SH3 '[2-13C Glycerol; U-15N]' . . 1 $PI3-SH3 . . 8 . . mg . . . . 16448 2 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 16448 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 16448 1 pH 2.0 . pH 16448 1 pressure 1 . atm 16448 1 temperature 283 . K 16448 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16448 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16448 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16448 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16448 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16448 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16448 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 16448 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Ruben/MIT _NMR_spectrometer.Model Custom _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16448 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Ruben/MIT _NMR_spectrometer.Model Custom _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 16448 _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 Ruben/MIT Custom . 750 . . . 16448 1 2 spectrometer_2 Ruben/MIT Custom . 700 . . . 16448 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 16448 _Experiment_list.ID 1 _Experiment_list.Details ; Nomenclature: TEDOR-X: 1- or 2-bond TEDOR for direct N-C correlations BASE RFDR-3: Inter-residue long-range C-C correlations RFDR-2: Sequential CA-C' correlations CMAR: 1-bond C-C correlations ; 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 TEDOR-1' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16448 1 2 '2D TEDOR-2' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16448 1 3 '2D BASE RFDR-3' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16448 1 4 '2D RFDR-2' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16448 1 5 '2D CMAR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16448 1 6 '2D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16448 1 7 '2D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16448 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 16448 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Referencing according to Morcombe and Zilm, J Magn Reson 162, 479 (2003)' 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 Adamantane 'methylene carbon' . . . . ppm 40.48 external direct 1.000000000 . . . . . . . . . 16448 1 N 15 Adamantane 'methylene carbon' . . . . ppm 40.48 external indirect 0.101329118 . . . . . . . . . 16448 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16448 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TEDOR-1' . . . 16448 1 2 '2D TEDOR-2' . . . 16448 1 3 '2D BASE RFDR-3' . . . 16448 1 4 '2D RFDR-2' . . . 16448 1 5 '2D CMAR' . . . 16448 1 6 '2D NCACX' . . . 16448 1 7 '2D NCOCX' . . . 16448 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 2 $SPARKY . . 16448 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY C C 13 170.696 . . 1 . . . . 1 G C . 16448 1 2 . 1 1 1 1 GLY CA C 13 44.255 . . 1 . . . . 1 G CA . 16448 1 3 . 1 1 1 1 GLY N N 15 32.213 . . 1 . . . . 1 G N . 16448 1 4 . 1 1 2 2 SER C C 13 170.943 . . 1 . . . . 2 S C . 16448 1 5 . 1 1 2 2 SER CA C 13 59.240 . . 1 . . . . 2 S CA . 16448 1 6 . 1 1 2 2 SER CB C 13 67.429 . . 1 . . . . 2 S CB . 16448 1 7 . 1 1 2 2 SER N N 15 121.950 . . 1 . . . . 2 S N . 16448 1 8 . 1 1 3 3 MET C C 13 175.041 . . 1 . . . . 3 M C . 16448 1 9 . 1 1 3 3 MET CA C 13 55.070 . . 1 . . . . 3 M CA . 16448 1 10 . 1 1 3 3 MET CB C 13 39.633 . . 1 . . . . 3 M CB . 16448 1 11 . 1 1 3 3 MET CE C 13 19.660 . . 1 . . . . 3 M CE . 16448 1 12 . 1 1 3 3 MET CG C 13 33.262 . . 1 . . . . 3 M CG . 16448 1 13 . 1 1 3 3 MET N N 15 120.485 . . 1 . . . . 3 M N . 16448 1 14 . 1 1 4 4 SER C C 13 173.237 . . 1 . . . . 4 S C . 16448 1 15 . 1 1 4 4 SER CA C 13 57.404 . . 1 . . . . 4 S CA . 16448 1 16 . 1 1 4 4 SER CB C 13 65.744 . . 1 . . . . 4 S CB . 16448 1 17 . 1 1 4 4 SER N N 15 124.784 . . 1 . . . . 4 S N . 16448 1 18 . 1 1 5 5 ALA C C 13 176.475 . . 1 . . . . 5 A C . 16448 1 19 . 1 1 5 5 ALA CA C 13 51.420 . . 1 . . . . 5 A CA . 16448 1 20 . 1 1 5 5 ALA CB C 13 22.731 . . 1 . . . . 5 A CB . 16448 1 21 . 1 1 5 5 ALA N N 15 128.635 . . 1 . . . . 5 A N . 16448 1 22 . 1 1 6 6 GLU C C 13 176.317 . . 1 . . . . 6 E C . 16448 1 23 . 1 1 6 6 GLU CA C 13 54.631 . . 1 . . . . 6 E CA . 16448 1 24 . 1 1 6 6 GLU CD C 13 178.893 . . 1 . . . . 6 E CD . 16448 1 25 . 1 1 6 6 GLU N N 15 121.772 . . 1 . . . . 6 E N . 16448 1 26 . 1 1 7 7 GLY C C 13 171.990 . . 1 . . . . 7 G C . 16448 1 27 . 1 1 7 7 GLY CA C 13 47.365 . . 1 . . . . 7 G CA . 16448 1 28 . 1 1 7 7 GLY N N 15 111.237 . . 1 . . . . 7 G N . 16448 1 29 . 1 1 8 8 TYR CA C 13 56.911 . . 1 . . . . 8 Y CA . 16448 1 30 . 1 1 8 8 TYR CG C 13 131.100 . . 1 . . . . 8 Y CG . 16448 1 31 . 1 1 8 8 TYR N N 15 113.250 . . 1 . . . . 8 Y N . 16448 1 32 . 1 1 9 9 GLN CA C 13 53.310 . . 1 . . . . 9 Q CA . 16448 1 33 . 1 1 10 10 TYR CA C 13 55.320 . . 1 . . . . 10 Y CA . 16448 1 34 . 1 1 10 10 TYR CG C 13 128.200 . . 1 . . . . 10 Y CG . 16448 1 35 . 1 1 10 10 TYR N N 15 112.500 . . 1 . . . . 10 Y N . 16448 1 36 . 1 1 11 11 ARG CA C 13 55.434 . . 1 . . . . 11 R CA . 16448 1 37 . 1 1 11 11 ARG CB C 13 34.320 . . 1 . . . . 11 R CB . 16448 1 38 . 1 1 11 11 ARG CD C 13 44.950 . . 1 . . . . 11 R CD . 16448 1 39 . 1 1 12 12 ALA C C 13 175.533 . . 1 . . . . 12 A C . 16448 1 40 . 1 1 12 12 ALA CA C 13 51.323 . . 1 . . . . 12 A CA . 16448 1 41 . 1 1 12 12 ALA CB C 13 22.795 . . 1 . . . . 12 A CB . 16448 1 42 . 1 1 12 12 ALA N N 15 127.974 . . 1 . . . . 12 A N . 16448 1 43 . 1 1 13 13 LEU C C 13 174.020 . . 1 . . . . 13 L C . 16448 1 44 . 1 1 13 13 LEU CA C 13 55.278 . . 1 . . . . 13 L CA . 16448 1 45 . 1 1 13 13 LEU CB C 13 46.812 . . 1 . . . . 13 L CB . 16448 1 46 . 1 1 13 13 LEU CD1 C 13 27.157 . . 2 . . . . 13 L CD1 . 16448 1 47 . 1 1 13 13 LEU CD2 C 13 26.159 . . 2 . . . . 13 L CD2 . 16448 1 48 . 1 1 13 13 LEU CG C 13 29.472 . . 1 . . . . 13 L CG . 16448 1 49 . 1 1 13 13 LEU N N 15 126.761 . . 1 . . . . 13 L N . 16448 1 50 . 1 1 14 14 TYR CA C 13 58.027 . . 1 . . . . 14 Y CA . 16448 1 51 . 1 1 14 14 TYR CG C 13 131.312 . . 1 . . . . 14 Y CG . 16448 1 52 . 1 1 14 14 TYR N N 15 129.139 . . 1 . . . . 14 Y N . 16448 1 53 . 1 1 15 15 ASP C C 13 173.400 . . 1 . . . . 15 D C . 16448 1 54 . 1 1 15 15 ASP CA C 13 52.140 . . 1 . . . . 15 D CA . 16448 1 55 . 1 1 15 15 ASP CB C 13 42.120 . . 1 . . . . 15 D CB . 16448 1 56 . 1 1 15 15 ASP CG C 13 178.300 . . 1 . . . . 15 D Cg . 16448 1 57 . 1 1 16 16 TYR CA C 13 57.840 . . 1 . . . . 16 Y CA . 16448 1 58 . 1 1 16 16 TYR CG C 13 129.000 . . 1 . . . . 16 Y CG . 16448 1 59 . 1 1 16 16 TYR N N 15 127.900 . . 1 . . . . 16 Y N . 16448 1 60 . 1 1 17 17 LYS C C 13 174.500 . . 1 . . . . 17 K C . 16448 1 61 . 1 1 17 17 LYS CA C 13 55.850 . . 1 . . . . 17 K CA . 16448 1 62 . 1 1 17 17 LYS CB C 13 37.360 . . 1 . . . . 17 K CB . 16448 1 63 . 1 1 17 17 LYS CD C 13 30.580 . . 1 . . . . 17 K CD . 16448 1 64 . 1 1 17 17 LYS CE C 13 43.010 . . 1 . . . . 17 K CE . 16448 1 65 . 1 1 17 17 LYS CG C 13 26.320 . . 1 . . . . 17 K CG . 16448 1 66 . 1 1 17 17 LYS N N 15 130.900 . . 1 . . . . 17 K N . 16448 1 67 . 1 1 17 17 LYS NZ N 15 34.306 . . 1 . . . . 17 K Nz . 16448 1 68 . 1 1 18 18 LYS CA C 13 55.890 . . 1 . . . . 18 K CA . 16448 1 69 . 1 1 18 18 LYS CB C 13 37.000 . . 1 . . . . 18 K CB . 16448 1 70 . 1 1 18 18 LYS CD C 13 30.840 . . 1 . . . . 18 K CD . 16448 1 71 . 1 1 18 18 LYS CE C 13 43.470 . . 1 . . . . 18 K CE . 16448 1 72 . 1 1 18 18 LYS CG C 13 26.710 . . 1 . . . . 18 K CG . 16448 1 73 . 1 1 18 18 LYS N N 15 126.200 . . 1 . . . . 18 K N . 16448 1 74 . 1 1 18 18 LYS NZ N 15 36.559 . . 1 . . . . 18 K Nz . 16448 1 75 . 1 1 25 25 ASP C C 13 174.800 . . 1 . . . . 25 D C . 16448 1 76 . 1 1 25 25 ASP CA C 13 53.140 . . 1 . . . . 25 D CA . 16448 1 77 . 1 1 25 25 ASP CB C 13 42.850 . . 1 . . . . 25 D CB . 16448 1 78 . 1 1 25 25 ASP CG C 13 177.600 . . 1 . . . . 25 D CG . 16448 1 79 . 1 1 26 26 LEU C C 13 176.864 . . 1 . . . . 26 L C . 16448 1 80 . 1 1 26 26 LEU CB C 13 46.128 . . 1 . . . . 26 L CB . 16448 1 81 . 1 1 26 26 LEU CG C 13 29.658 . . 1 . . . . 26 L CG . 16448 1 82 . 1 1 27 27 HIS CA C 13 56.537 . . 1 . . . . 27 H CA . 16448 1 83 . 1 1 27 27 HIS CG C 13 131.932 . . 1 . . . . 27 H CG . 16448 1 84 . 1 1 27 27 HIS N N 15 123.900 . . 1 . . . . 27 H N . 16448 1 85 . 1 1 28 28 LEU C C 13 175.579 . . 1 . . . . 28 L C . 16448 1 86 . 1 1 28 28 LEU CA C 13 54.691 . . 1 . . . . 28 L CA . 16448 1 87 . 1 1 28 28 LEU CB C 13 45.950 . . 1 . . . . 28 L CB . 16448 1 88 . 1 1 28 28 LEU CG C 13 30.540 . . 1 . . . . 28 L CG . 16448 1 89 . 1 1 28 28 LEU N N 15 125.296 . . 1 . . . . 28 L N . 16448 1 90 . 1 1 29 29 GLY C C 13 174.603 . . 1 . . . . 29 G C . 16448 1 91 . 1 1 29 29 GLY CA C 13 45.003 . . 1 . . . . 29 G CA . 16448 1 92 . 1 1 29 29 GLY N N 15 108.814 . . 1 . . . . 29 G N . 16448 1 93 . 1 1 30 30 ASP C C 13 173.900 . . 1 . . . . 30 D C . 16448 1 94 . 1 1 30 30 ASP CA C 13 52.960 . . 1 . . . . 30 D CA . 16448 1 95 . 1 1 30 30 ASP CB C 13 41.250 . . 1 . . . . 30 D CB . 16448 1 96 . 1 1 30 30 ASP CG C 13 177.400 . . 1 . . . . 30 D CG . 16448 1 97 . 1 1 30 30 ASP N N 15 127.100 . . 1 . . . . 30 D N . 16448 1 98 . 1 1 31 31 ILE C C 13 174.900 . . 1 . . . . 31 I C . 16448 1 99 . 1 1 31 31 ILE CA C 13 62.020 . . 1 . . . . 31 I CA . 16448 1 100 . 1 1 31 31 ILE CB C 13 42.100 . . 1 . . . . 31 I CB . 16448 1 101 . 1 1 31 31 ILE CD1 C 13 14.080 . . . . . . . 31 I CD . 16448 1 102 . 1 1 31 31 ILE CG1 C 13 28.650 . . 1 . . . . 31 I CG1 . 16448 1 103 . 1 1 31 31 ILE CG2 C 13 19.041 . . 1 . . . . 31 I CG2 . 16448 1 104 . 1 1 31 31 ILE N N 15 126.300 . . 1 . . . . 31 I N . 16448 1 105 . 1 1 32 32 LEU C C 13 176.783 . . 1 . . . . 32 L C . 16448 1 106 . 1 1 32 32 LEU CA C 13 54.936 . . 1 . . . . 32 L CA . 16448 1 107 . 1 1 32 32 LEU CB C 13 46.576 . . 1 . . . . 32 L CB . 16448 1 108 . 1 1 32 32 LEU CG C 13 29.239 . . 1 . . . . 32 L CG . 16448 1 109 . 1 1 32 32 LEU N N 15 123.406 . . 1 . . . . 32 L N . 16448 1 110 . 1 1 33 33 THR C C 13 173.000 . . 1 . . . . 33 T C . 16448 1 111 . 1 1 33 33 THR CA C 13 62.639 . . 1 . . . . 33 T CA . 16448 1 112 . 1 1 33 33 THR CB C 13 71.668 . . 1 . . . . 33 T CB . 16448 1 113 . 1 1 33 33 THR CG2 C 13 24.369 . . . . . . . 33 T CG . 16448 1 114 . 1 1 33 33 THR N N 15 125.674 . . 1 . . . . 33 T N . 16448 1 115 . 1 1 34 34 VAL C C 13 173.171 . . 1 . . . . 34 V C . 16448 1 116 . 1 1 34 34 VAL CA C 13 62.147 . . 1 . . . . 34 V CA . 16448 1 117 . 1 1 34 34 VAL CB C 13 35.579 . . 1 . . . . 34 V CB . 16448 1 118 . 1 1 34 34 VAL CG1 C 13 21.783 . . 2 . . . . 34 V CG1 . 16448 1 119 . 1 1 34 34 VAL CG2 C 13 21.064 . . 2 . . . . 34 V CG2 . 16448 1 120 . 1 1 34 34 VAL N N 15 128.472 . . 1 . . . . 34 V N . 16448 1 121 . 1 1 35 35 ASN C C 13 173.800 . . 1 . . . . 35 N C . 16448 1 122 . 1 1 35 35 ASN CA C 13 52.628 . . 1 . . . . 35 N CA . 16448 1 123 . 1 1 35 35 ASN CB C 13 41.240 . . 1 . . . . 35 N CB . 16448 1 124 . 1 1 35 35 ASN CG C 13 175.500 . . 1 . . . . 35 N CG . 16448 1 125 . 1 1 35 35 ASN N N 15 123.100 . . 1 . . . . 35 N N . 16448 1 126 . 1 1 36 36 LYS CA C 13 54.632 . . 1 . . . . 36 K CA . 16448 1 127 . 1 1 36 36 LYS N N 15 123.100 . . 1 . . . . 36 K N . 16448 1 128 . 1 1 37 37 GLY CA C 13 44.719 . . 1 . . . . 37 G CA . 16448 1 129 . 1 1 37 37 GLY N N 15 109.074 . . 1 . . . . 37 G N . 16448 1 130 . 1 1 38 38 SER C C 13 174.858 . . 1 . . . . 38 S C . 16448 1 131 . 1 1 38 38 SER CA C 13 56.813 . . 1 . . . . 38 S CA . 16448 1 132 . 1 1 38 38 SER CB C 13 67.526 . . 1 . . . . 38 S CB . 16448 1 133 . 1 1 38 38 SER N N 15 112.907 . . 1 . . . . 38 S N . 16448 1 134 . 1 1 39 39 LEU C C 13 176.186 . . 1 . . . . 39 L C . 16448 1 135 . 1 1 39 39 LEU CA C 13 56.405 . . 1 . . . . 39 L CA . 16448 1 136 . 1 1 39 39 LEU CB C 13 44.533 . . 1 . . . . 39 L CB . 16448 1 137 . 1 1 39 39 LEU CD1 C 13 30.414 . . 2 . . . . 39 L CD1 . 16448 1 138 . 1 1 39 39 LEU CD2 C 13 28.715 . . 2 . . . . 39 L CD2 . 16448 1 139 . 1 1 39 39 LEU CG C 13 25.249 . . 1 . . . . 39 L CG . 16448 1 140 . 1 1 39 39 LEU N N 15 112.311 . . 1 . . . . 39 L N . 16448 1 141 . 1 1 40 40 VAL C C 13 175.485 . . 1 . . . . 40 V C . 16448 1 142 . 1 1 40 40 VAL CA C 13 62.815 . . 1 . . . . 40 V CA . 16448 1 143 . 1 1 40 40 VAL CB C 13 35.041 . . 1 . . . . 40 V CB . 16448 1 144 . 1 1 40 40 VAL CG1 C 13 22.763 . . 2 . . . . 40 V CG1 . 16448 1 145 . 1 1 40 40 VAL CG2 C 13 21.324 . . 2 . . . . 40 V CG2 . 16448 1 146 . 1 1 40 40 VAL N N 15 121.583 . . 1 . . . . 40 V N . 16448 1 147 . 1 1 41 41 ALA C C 13 174.349 . . 1 . . . . 41 A C . 16448 1 148 . 1 1 41 41 ALA CA C 13 50.903 . . 1 . . . . 41 A CA . 16448 1 149 . 1 1 41 41 ALA CB C 13 24.242 . . 1 . . . . 41 A CB . 16448 1 150 . 1 1 41 41 ALA N N 15 125.676 . . 1 . . . . 41 A N . 16448 1 151 . 1 1 42 42 LEU C C 13 176.612 . . 1 . . . . 42 L C . 16448 1 152 . 1 1 42 42 LEU CA C 13 57.974 . . 1 . . . . 42 L CA . 16448 1 153 . 1 1 42 42 LEU CB C 13 44.447 . . 1 . . . . 42 L CB . 16448 1 154 . 1 1 42 42 LEU CD1 C 13 28.237 . . 2 . . . . 42 L CD1 . 16448 1 155 . 1 1 42 42 LEU CD2 C 13 24.886 . . 2 . . . . 42 L CD2 . 16448 1 156 . 1 1 42 42 LEU CG C 13 32.332 . . 1 . . . . 42 L CG . 16448 1 157 . 1 1 42 42 LEU N N 15 129.598 . . 1 . . . . 42 L N . 16448 1 158 . 1 1 43 43 GLY C C 13 174.612 . . 1 . . . . 43 G C . 16448 1 159 . 1 1 43 43 GLY CA C 13 44.967 . . 1 . . . . 43 G CA . 16448 1 160 . 1 1 43 43 GLY N N 15 107.519 . . 1 . . . . 43 G N . 16448 1 161 . 1 1 44 44 PHE CA C 13 54.207 . . 1 . . . . 44 F CA . 16448 1 162 . 1 1 44 44 PHE CB C 13 41.380 . . 1 . . . . 44 F CB . 16448 1 163 . 1 1 44 44 PHE CG C 13 139.745 . . 1 . . . . 44 F CG . 16448 1 164 . 1 1 44 44 PHE N N 15 121.792 . . 1 . . . . 44 F N . 16448 1 165 . 1 1 45 45 SER C C 13 177.056 . . 1 . . . . 45 S C . 16448 1 166 . 1 1 45 45 SER CA C 13 59.769 . . 1 . . . . 45 S CA . 16448 1 167 . 1 1 45 45 SER CB C 13 62.470 . . 1 . . . . 45 S CB . 16448 1 168 . 1 1 45 45 SER N N 15 112.039 . . 1 . . . . 45 S N . 16448 1 169 . 1 1 46 46 ASP C C 13 173.330 . . 1 . . . . 46 D C . 16448 1 170 . 1 1 46 46 ASP CA C 13 52.034 . . 1 . . . . 46 D CA . 16448 1 171 . 1 1 46 46 ASP CB C 13 39.775 . . 1 . . . . 46 D CB . 16448 1 172 . 1 1 46 46 ASP CG C 13 179.697 . . 1 . . . . 46 D CG . 16448 1 173 . 1 1 46 46 ASP N N 15 118.246 . . 1 . . . . 46 D N . 16448 1 174 . 1 1 47 47 GLY C C 13 171.331 . . 1 . . . . 47 G C . 16448 1 175 . 1 1 47 47 GLY CA C 13 46.427 . . 1 . . . . 47 G CA . 16448 1 176 . 1 1 47 47 GLY N N 15 107.046 . . 1 . . . . 47 G N . 16448 1 177 . 1 1 48 48 GLN C C 13 175.650 . . 1 . . . . 48 Q C . 16448 1 178 . 1 1 48 48 GLN CA C 13 57.530 . . 1 . . . . 48 Q CA . 16448 1 179 . 1 1 48 48 GLN CB C 13 28.627 . . 1 . . . . 48 Q CB . 16448 1 180 . 1 1 48 48 GLN N N 15 127.796 . . 1 . . . . 48 Q N . 16448 1 181 . 1 1 49 49 GLU C C 13 176.380 . . 1 . . . . 49 E C . 16448 1 182 . 1 1 49 49 GLU CA C 13 53.371 . . 1 . . . . 49 E CA . 16448 1 183 . 1 1 49 49 GLU CB C 13 35.636 . . 1 . . . . 49 E CB . 16448 1 184 . 1 1 49 49 GLU CD C 13 179.786 . . 1 . . . . 49 E CD . 16448 1 185 . 1 1 49 49 GLU CG C 13 32.983 . . 1 . . . . 49 E CG . 16448 1 186 . 1 1 49 49 GLU N N 15 115.590 . . 1 . . . . 49 E N . 16448 1 187 . 1 1 50 50 ALA C C 13 176.796 . . 1 . . . . 50 A C . 16448 1 188 . 1 1 50 50 ALA CA C 13 51.476 . . 1 . . . . 50 A CA . 16448 1 189 . 1 1 50 50 ALA CB C 13 26.099 . . 1 . . . . 50 A CB . 16448 1 190 . 1 1 50 50 ALA N N 15 119.404 . . 1 . . . . 50 A N . 16448 1 191 . 1 1 51 51 LYS C C 13 171.781 . . 1 . . . . 51 K C . 16448 1 192 . 1 1 51 51 LYS CA C 13 54.605 . . 1 . . . . 51 K CA . 16448 1 193 . 1 1 51 51 LYS CB C 13 38.697 . . 1 . . . . 51 K CB . 16448 1 194 . 1 1 51 51 LYS CD C 13 31.148 . . 1 . . . . 51 K CD . 16448 1 195 . 1 1 51 51 LYS CE C 13 43.215 . . 1 . . . . 51 K CE . 16448 1 196 . 1 1 51 51 LYS CG C 13 26.473 . . 1 . . . . 51 K CG . 16448 1 197 . 1 1 51 51 LYS N N 15 123.088 . . 1 . . . . 51 K N . 16448 1 198 . 1 1 51 51 LYS NZ N 15 36.468 . . 1 . . . . 51 K Nz . 16448 1 199 . 1 1 52 52 PRO C C 13 176.761 . . 1 . . . . 52 P C . 16448 1 200 . 1 1 52 52 PRO CA C 13 61.826 . . 1 . . . . 52 P CA . 16448 1 201 . 1 1 52 52 PRO CB C 13 34.287 . . 1 . . . . 52 P CB . 16448 1 202 . 1 1 52 52 PRO CD C 13 48.787 . . 1 . . . . 52 P CD . 16448 1 203 . 1 1 52 52 PRO CG C 13 28.785 . . 1 . . . . 52 P CG . 16448 1 204 . 1 1 52 52 PRO N N 15 137.208 . . 1 . . . . 52 P N . 16448 1 205 . 1 1 53 53 GLU C C 13 175.189 . . 1 . . . . 53 E C . 16448 1 206 . 1 1 53 53 GLU CA C 13 54.849 . . 1 . . . . 53 E CA . 16448 1 207 . 1 1 53 53 GLU CB C 13 33.442 . . 1 . . . . 53 E CB . 16448 1 208 . 1 1 53 53 GLU CD C 13 179.653 . . 1 . . . . 53 E CD . 16448 1 209 . 1 1 53 53 GLU N N 15 122.177 . . 1 . . . . 53 E N . 16448 1 210 . 1 1 54 54 GLU C C 13 174.975 . . 1 . . . . 54 E C . 16448 1 211 . 1 1 54 54 GLU CA C 13 55.642 . . 1 . . . . 54 E CA . 16448 1 212 . 1 1 54 54 GLU CB C 13 33.369 . . 1 . . . . 54 E CB . 16448 1 213 . 1 1 54 54 GLU N N 15 120.521 . . 1 . . . . 54 E N . 16448 1 214 . 1 1 55 55 ILE C C 13 177.020 . . 1 . . . . 55 I C . 16448 1 215 . 1 1 55 55 ILE CA C 13 59.558 . . 1 . . . . 55 I CA . 16448 1 216 . 1 1 55 55 ILE CB C 13 42.874 . . 1 . . . . 55 I CB . 16448 1 217 . 1 1 55 55 ILE CD1 C 13 14.147 . . . . . . . 55 I CD . 16448 1 218 . 1 1 55 55 ILE CG1 C 13 28.356 . . 1 . . . . 55 I CG1 . 16448 1 219 . 1 1 55 55 ILE CG2 C 13 18.279 . . 1 . . . . 55 I CG2 . 16448 1 220 . 1 1 55 55 ILE N N 15 123.553 . . 1 . . . . 55 I N . 16448 1 221 . 1 1 56 56 GLY C C 13 171.450 . . 1 . . . . 56 G C . 16448 1 222 . 1 1 56 56 GLY CA C 13 49.987 . . 1 . . . . 56 G CA . 16448 1 223 . 1 1 56 56 GLY N N 15 115.660 . . 1 . . . . 56 G N . 16448 1 224 . 1 1 57 57 TRP CA C 13 56.323 . . 1 . . . . 57 W CA . 16448 1 225 . 1 1 57 57 TRP CB C 13 40.866 . . 1 . . . . 57 W CB . 16448 1 226 . 1 1 57 57 TRP CG C 13 111.568 . . 1 . . . . 57 W CG . 16448 1 227 . 1 1 57 57 TRP N N 15 124.218 . . 1 . . . . 57 W N . 16448 1 228 . 1 1 58 58 LEU C C 13 176.077 . . 1 . . . . 58 L C . 16448 1 229 . 1 1 58 58 LEU CA C 13 54.852 . . 1 . . . . 58 L CA . 16448 1 230 . 1 1 58 58 LEU CB C 13 45.410 . . 1 . . . . 58 L CB . 16448 1 231 . 1 1 58 58 LEU CD1 C 13 27.783 . . 2 . . . . 58 L CD1 . 16448 1 232 . 1 1 58 58 LEU CD2 C 13 24.368 . . 2 . . . . 58 L CD2 . 16448 1 233 . 1 1 58 58 LEU CG C 13 30.875 . . 1 . . . . 58 L CG . 16448 1 234 . 1 1 58 58 LEU N N 15 133.900 . . 1 . . . . 58 L N . 16448 1 235 . 1 1 59 59 ASN C C 13 173.229 . . 1 . . . . 59 N C . 16448 1 236 . 1 1 59 59 ASN CA C 13 53.061 . . 1 . . . . 59 N CA . 16448 1 237 . 1 1 59 59 ASN CB C 13 39.686 . . 1 . . . . 59 N CB . 16448 1 238 . 1 1 59 59 ASN N N 15 110.963 . . 1 . . . . 59 N N . 16448 1 239 . 1 1 60 60 GLY C C 13 169.815 . . 1 . . . . 60 G C . 16448 1 240 . 1 1 60 60 GLY CA C 13 45.923 . . 1 . . . . 60 G CA . 16448 1 241 . 1 1 60 60 GLY N N 15 110.682 . . 1 . . . . 60 G N . 16448 1 242 . 1 1 61 61 TYR CA C 13 56.372 . . 1 . . . . 61 Y CA . 16448 1 243 . 1 1 61 61 TYR CB C 13 38.297 . . 1 . . . . 61 Y CB . 16448 1 244 . 1 1 61 61 TYR CG C 13 129.925 . . 1 . . . . 61 Y CG . 16448 1 245 . 1 1 61 61 TYR N N 15 111.112 . . 1 . . . . 61 Y N . 16448 1 246 . 1 1 62 62 ASN CA C 13 53.020 . . 1 . . . . 62 N CA . 16448 1 247 . 1 1 62 62 ASN CB C 13 41.540 . . 1 . . . . 62 N CB . 16448 1 248 . 1 1 62 62 ASN N N 15 129.600 . . 1 . . . . 62 N N . 16448 1 249 . 1 1 63 63 GLU CA C 13 54.922 . . 1 . . . . 63 E CA . 16448 1 250 . 1 1 64 64 THR C C 13 175.295 . . 1 . . . . 64 T C . 16448 1 251 . 1 1 64 64 THR CA C 13 61.349 . . 1 . . . . 64 T CA . 16448 1 252 . 1 1 64 64 THR CB C 13 72.115 . . 1 . . . . 64 T CB . 16448 1 253 . 1 1 64 64 THR CG2 C 13 22.648 . . . . . . . 64 T CG . 16448 1 254 . 1 1 64 64 THR N N 15 124.848 . . 1 . . . . 64 T N . 16448 1 255 . 1 1 65 65 THR C C 13 176.136 . . 1 . . . . 65 T C . 16448 1 256 . 1 1 65 65 THR CA C 13 62.637 . . 1 . . . . 65 T CA . 16448 1 257 . 1 1 65 65 THR CB C 13 71.354 . . 1 . . . . 65 T CB . 16448 1 258 . 1 1 65 65 THR CG2 C 13 22.742 . . . . . . . 65 T CG . 16448 1 259 . 1 1 65 65 THR N N 15 124.600 . . 1 . . . . 65 T N . 16448 1 260 . 1 1 66 66 GLY C C 13 171.550 . . 1 . . . . 66 G C . 16448 1 261 . 1 1 66 66 GLY CA C 13 45.726 . . 1 . . . . 66 G CA . 16448 1 262 . 1 1 66 66 GLY N N 15 110.623 . . 1 . . . . 66 G N . 16448 1 263 . 1 1 67 67 GLU C C 13 175.800 . . 1 . . . . 67 E C . 16448 1 264 . 1 1 67 67 GLU CA C 13 55.920 . . 1 . . . . 67 E CA . 16448 1 265 . 1 1 68 68 ARG C C 13 175.950 . . 1 . . . . 68 R C . 16448 1 266 . 1 1 68 68 ARG CA C 13 58.691 . . 1 . . . . 68 R CA . 16448 1 267 . 1 1 68 68 ARG CB C 13 34.244 . . 1 . . . . 68 R CB . 16448 1 268 . 1 1 68 68 ARG CD C 13 40.849 . . 1 . . . . 68 R CD . 16448 1 269 . 1 1 68 68 ARG CG C 13 28.753 . . 1 . . . . 68 R CG . 16448 1 270 . 1 1 68 68 ARG N N 15 114.938 . . 1 . . . . 68 R N . 16448 1 271 . 1 1 69 69 GLY C C 13 175.792 . . 1 . . . . 69 G C . 16448 1 272 . 1 1 69 69 GLY CA C 13 49.590 . . 1 . . . . 69 G CA . 16448 1 273 . 1 1 69 69 GLY N N 15 111.607 . . 1 . . . . 69 G N . 16448 1 274 . 1 1 70 70 ASP C C 13 174.700 . . 1 . . . . 70 D C . 16448 1 275 . 1 1 70 70 ASP CA C 13 53.009 . . 1 . . . . 70 D CA . 16448 1 276 . 1 1 71 71 PHE CA C 13 55.620 . . 1 . . . . 71 F CA . 16448 1 277 . 1 1 71 71 PHE CB C 13 41.248 . . 1 . . . . 71 F CB . 16448 1 278 . 1 1 71 71 PHE CG C 13 140.676 . . 1 . . . . 71 F CG . 16448 1 279 . 1 1 71 71 PHE N N 15 123.852 . . 1 . . . . 71 F N . 16448 1 280 . 1 1 72 72 PRO C C 13 178.623 . . 1 . . . . 72 P C . 16448 1 281 . 1 1 72 72 PRO CA C 13 63.065 . . 1 . . . . 72 P CA . 16448 1 282 . 1 1 72 72 PRO CB C 13 32.239 . . 1 . . . . 72 P CB . 16448 1 283 . 1 1 72 72 PRO CD C 13 49.045 . . 1 . . . . 72 P CD . 16448 1 284 . 1 1 72 72 PRO CG C 13 28.393 . . 1 . . . . 72 P CG . 16448 1 285 . 1 1 72 72 PRO N N 15 139.223 . . 1 . . . . 72 P N . 16448 1 286 . 1 1 73 73 GLY C C 13 171.656 . . 1 . . . . 73 G C . 16448 1 287 . 1 1 73 73 GLY CA C 13 49.303 . . 1 . . . . 73 G CA . 16448 1 288 . 1 1 73 73 GLY N N 15 115.621 . . 1 . . . . 73 G N . 16448 1 289 . 1 1 74 74 THR CA C 13 61.540 . . 1 . . . . 74 T CA . 16448 1 290 . 1 1 74 74 THR CB C 13 74.315 . . 1 . . . . 74 T CB . 16448 1 291 . 1 1 74 74 THR CG2 C 13 27.411 . . . . . . . 74 T CG . 16448 1 292 . 1 1 74 74 THR N N 15 123.800 . . 1 . . . . 74 T N . 16448 1 293 . 1 1 75 75 TYR CA C 13 57.886 . . 1 . . . . 75 Y CA . 16448 1 294 . 1 1 75 75 TYR CB C 13 40.578 . . 1 . . . . 75 Y CB . 16448 1 295 . 1 1 75 75 TYR CG C 13 129.665 . . 1 . . . . 75 Y CG . 16448 1 296 . 1 1 75 75 TYR N N 15 127.952 . . 1 . . . . 75 Y N . 16448 1 297 . 1 1 76 76 VAL C C 13 174.570 . . 1 . . . . 76 V C . 16448 1 298 . 1 1 76 76 VAL CA C 13 61.790 . . 1 . . . . 76 V CA . 16448 1 299 . 1 1 76 76 VAL CB C 13 37.215 . . 1 . . . . 76 V CB . 16448 1 300 . 1 1 76 76 VAL CG1 C 13 25.115 . . 2 . . . . 76 V CG1 . 16448 1 301 . 1 1 76 76 VAL CG2 C 13 20.854 . . 2 . . . . 76 V CG2 . 16448 1 302 . 1 1 76 76 VAL N N 15 116.863 . . 1 . . . . 76 V N . 16448 1 303 . 1 1 77 77 GLU CA C 13 54.750 . . 1 . . . . 77 E CA . 16448 1 304 . 1 1 77 77 GLU CD C 13 178.900 . . 1 . . . . 77 E CD . 16448 1 305 . 1 1 78 78 TYR CA C 13 55.440 . . 1 . . . . 78 Y CA . 16448 1 306 . 1 1 78 78 TYR CG C 13 129.200 . . 1 . . . . 78 Y CG . 16448 1 307 . 1 1 78 78 TYR N N 15 113.800 . . 1 . . . . 78 Y N . 16448 1 308 . 1 1 79 79 ILE C C 13 176.300 . . 1 . . . . 79 I C . 16448 1 309 . 1 1 80 80 GLY CA C 13 49.750 . . 1 . . . . 80 G CA . 16448 1 310 . 1 1 80 80 GLY N N 15 115.800 . . 1 . . . . 80 G N . 16448 1 311 . 1 1 86 86 PRO CA C 13 65.224 . . 1 . . . . 86 P CA . 16448 1 312 . 1 1 86 86 PRO CB C 13 32.520 . . 1 . . . . 86 P CB . 16448 1 313 . 1 1 86 86 PRO CD C 13 49.407 . . 1 . . . . 86 P CD . 16448 1 314 . 1 1 86 86 PRO CG C 13 27.620 . . 1 . . . . 86 P CG . 16448 1 315 . 1 1 86 86 PRO N N 15 137.946 . . 1 . . . . 86 P N . 16448 1 stop_ save_