data_26679 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26679 _Entry.Title ; Backbone resonance assignments of pyroglutamate Abeta(3-42) in 50 % trifluoroethanol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-06 _Entry.Accession_date 2015-10-06 _Entry.Last_release_date 2015-12-17 _Entry.Original_release_date 2015-12-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Christina Dammers . . . 26679 2 Dieter Willbold . . . 26679 3 Kerstin Reiss . . . 26679 4 Justin Lecher . . . 26679 5 Matthias Stoldt . . . 26679 6 Melanie Schwarten . . . 26679 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26679 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'ICS-6 Structural Biochemistry' . 26679 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26679 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 26679 '15N chemical shifts' 40 26679 '1H chemical shifts' 40 26679 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 . . 2015-12-17 . original BMRB . 26679 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26678 Amyloid-beta(1-42) 26679 BMRB 26680 pEAbeta(3-42) 26679 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26679 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26600248 _Citation.Full_citation . _Citation.Title ; Structural Analysis and Aggregation Propensity of Pyroglutamate Abeta(3-40) in Aqueous Trifluoroethanol ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 11 _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 e0143647 _Citation.Page_last e0143647 _Citation.Year 2015 _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 Christina Dammers . . . 26679 1 2 Kerstin Reiss . . . 26679 1 3 Lothar Gremer . . . 26679 1 4 Justin Lecher . . . 26679 1 5 Tamar Ziehm . . . 26679 1 6 Matthias Stoldt . . . 26679 1 7 Melanie Schwarten . . . 26679 1 8 Dieter Willbold . . . 26679 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26679 _Assembly.ID 1 _Assembly.Name pEAbeta(3-42) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'not present' _Assembly.Molecular_mass 4310.9081 _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 pEAb42 1 $pEAb42 A . yes unfolded no no . . . 26679 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pEAb42 _Entity.Sf_category entity _Entity.Sf_framecode pEAb42 _Entity.Entry_ID 26679 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pEAb42 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XFRHDSGYEVHHQKLVFFAE DVGSNKGAIIGLMVGGVVIA ; _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 yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4310.9081 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'molecule starts with pyroglutamate (X) at position 3' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 3 PCA . 26679 1 2 4 PHE . 26679 1 3 5 ARG . 26679 1 4 6 HIS . 26679 1 5 7 ASP . 26679 1 6 8 SER . 26679 1 7 9 GLY . 26679 1 8 10 TYR . 26679 1 9 11 GLU . 26679 1 10 12 VAL . 26679 1 11 13 HIS . 26679 1 12 14 HIS . 26679 1 13 15 GLN . 26679 1 14 16 LYS . 26679 1 15 17 LEU . 26679 1 16 18 VAL . 26679 1 17 19 PHE . 26679 1 18 20 PHE . 26679 1 19 21 ALA . 26679 1 20 22 GLU . 26679 1 21 23 ASP . 26679 1 22 24 VAL . 26679 1 23 25 GLY . 26679 1 24 26 SER . 26679 1 25 27 ASN . 26679 1 26 28 LYS . 26679 1 27 29 GLY . 26679 1 28 30 ALA . 26679 1 29 31 ILE . 26679 1 30 32 ILE . 26679 1 31 33 GLY . 26679 1 32 34 LEU . 26679 1 33 35 MET . 26679 1 34 36 VAL . 26679 1 35 37 GLY . 26679 1 36 38 GLY . 26679 1 37 39 VAL . 26679 1 38 40 VAL . 26679 1 39 41 ILE . 26679 1 40 42 ALA . 26679 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 . PCA 1 1 26679 1 . PHE 2 2 26679 1 . ARG 3 3 26679 1 . HIS 4 4 26679 1 . ASP 5 5 26679 1 . SER 6 6 26679 1 . GLY 7 7 26679 1 . TYR 8 8 26679 1 . GLU 9 9 26679 1 . VAL 10 10 26679 1 . HIS 11 11 26679 1 . HIS 12 12 26679 1 . GLN 13 13 26679 1 . LYS 14 14 26679 1 . LEU 15 15 26679 1 . VAL 16 16 26679 1 . PHE 17 17 26679 1 . PHE 18 18 26679 1 . ALA 19 19 26679 1 . GLU 20 20 26679 1 . ASP 21 21 26679 1 . VAL 22 22 26679 1 . GLY 23 23 26679 1 . SER 24 24 26679 1 . ASN 25 25 26679 1 . LYS 26 26 26679 1 . GLY 27 27 26679 1 . ALA 28 28 26679 1 . ILE 29 29 26679 1 . ILE 30 30 26679 1 . GLY 31 31 26679 1 . LEU 32 32 26679 1 . MET 33 33 26679 1 . VAL 34 34 26679 1 . GLY 35 35 26679 1 . GLY 36 36 26679 1 . VAL 37 37 26679 1 . VAL 38 38 26679 1 . ILE 39 39 26679 1 . ALA 40 40 26679 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 26679 _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 $pEAb42 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26679 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 26679 _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 $pEAb42 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli human pLysS . . . . pRSET . . . 26679 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 26679 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 26679 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26679 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 26679 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 26679 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 26679 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 26679 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 26679 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26679 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 26679 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 26679 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 26679 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 26679 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 26679 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 26679 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 26679 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 26679 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 26679 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 26679 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 26679 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 26679 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 26679 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 26679 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 26679 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 26679 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 26679 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 26679 PCA 2 . SING N CD no N 2 . 26679 PCA 3 . SING N H no N 3 . 26679 PCA 4 . SING CA CB no N 4 . 26679 PCA 5 . SING CA C no N 5 . 26679 PCA 6 . SING CA HA no N 6 . 26679 PCA 7 . SING CB CG no N 7 . 26679 PCA 8 . SING CB HB2 no N 8 . 26679 PCA 9 . SING CB HB3 no N 9 . 26679 PCA 10 . SING CG CD no N 10 . 26679 PCA 11 . SING CG HG2 no N 11 . 26679 PCA 12 . SING CG HG3 no N 12 . 26679 PCA 13 . DOUB CD OE no N 13 . 26679 PCA 14 . DOUB C O no N 14 . 26679 PCA 15 . SING C OXT no N 15 . 26679 PCA 16 . SING OXT HXT no N 16 . 26679 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26679 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 % trifluorethanol, pH 2.8' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/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 pEAb42 '[U-13C; U-15N]' . . 1 $pEAb42 . . 0.1 . . mM . . . . 26679 1 2 TFE [U-2H] . . . . . . 50 . . % . . . . 26679 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26679 1 4 H2O 'natural abundance' . . . . . . 50 . . % . . . . 26679 1 stop_ save_ ####################### # Sample conditions # ####################### save_aqueous_trifluoroethanol _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode aqueous_trifluoroethanol _Sample_condition_list.Entry_ID 26679 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 % trifluoroethanol, 50 mM potassium phosphate' 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' 0.050 . M 26679 1 pH 2.800 . pH 26679 1 pressure 1.000 . atm 26679 1 temperature 293.150 . K 26679 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26679 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 26679 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26679 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26679 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 26679 _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 . 600 . . . 26679 1 stop_ save_ save_TCI_CryoProbe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_CryoProbe _NMR_spectrometer_probe.Entry_ID 26679 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Oxford _NMR_spectrometer_probe.Model . _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 26679 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 26679 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26679 1 2 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26679 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26679 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 26679 _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.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 DSS 'methyl carbons' . . . . ppm 0.0 na indirect 0.251449530 . . . . . . . . . 26679 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 26679 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 26679 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 26679 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $aqueous_trifluoroethanol _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 '3D HNCO' 1 $sample_1 isotropic 26679 1 2 '2D 1H-15N HSQC/HMQC' 1 $sample_1 isotropic 26679 1 3 '3D HNCA' 1 $sample_1 isotropic 26679 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 PCA H H 1 7.780 0.002 . 1 . 36 . . 3 PCA H . 26679 1 2 . 1 1 1 1 PCA C C 13 176.437 0.02 . 1 . 35 . . 3 PCA C . 26679 1 3 . 1 1 1 1 PCA CA C 13 59.592 0.001 . 1 . 124 . . 3 PCA CA . 26679 1 4 . 1 1 1 1 PCA N N 15 123.506 0.017 . 1 . 34 . . 3 PCA N . 26679 1 5 . 1 1 2 2 PHE H H 1 7.926 0.002 . 1 . 113 . . 4 PHE H . 26679 1 6 . 1 1 2 2 PHE C C 13 174.850 0.02 . 1 . 112 . . 4 PHE C . 26679 1 7 . 1 1 2 2 PHE CA C 13 57.381 0.033 . 1 . 135 . . 4 PHE CA . 26679 1 8 . 1 1 2 2 PHE N N 15 118.197 0.025 . 1 . 111 . . 4 PHE N . 26679 1 9 . 1 1 3 3 ARG H H 1 8.293 0.001 . 1 . 51 . . 5 ARG H . 26679 1 10 . 1 1 3 3 ARG C C 13 175.285 0.02 . 1 . 50 . . 5 ARG C . 26679 1 11 . 1 1 3 3 ARG CA C 13 56.320 0.002 . 1 . 134 . . 5 ARG CA . 26679 1 12 . 1 1 3 3 ARG N N 15 121.061 0.014 . 1 . 49 . . 5 ARG N . 26679 1 13 . 1 1 4 4 HIS H H 1 8.592 0.003 . 1 . 39 . . 6 HIS H . 26679 1 14 . 1 1 4 4 HIS C C 13 173.162 0.02 . 1 . 38 . . 6 HIS C . 26679 1 15 . 1 1 4 4 HIS CA C 13 55.467 0.017 . 1 . 139 . . 6 HIS CA . 26679 1 16 . 1 1 4 4 HIS N N 15 118.964 0.021 . 1 . 37 . . 6 HIS N . 26679 1 17 . 1 1 5 5 ASP H H 1 8.476 0.002 . 1 . 83 . . 7 ASP H . 26679 1 18 . 1 1 5 5 ASP C C 13 175.135 0.02 . 1 . 82 . . 7 ASP C . 26679 1 19 . 1 1 5 5 ASP CA C 13 53.425 0.0 . 1 . 138 . . 7 ASP CA . 26679 1 20 . 1 1 5 5 ASP N N 15 120.149 0.023 . 1 . 81 . . 7 ASP N . 26679 1 21 . 1 1 6 6 SER H H 1 8.497 0.003 . 1 . 18 . . 8 SER H . 26679 1 22 . 1 1 6 6 SER C C 13 174.676 0.02 . 1 . 17 . . 8 SER C . 26679 1 23 . 1 1 6 6 SER CA C 13 59.913 0.003 . 1 . 155 . . 8 SER CA . 26679 1 24 . 1 1 6 6 SER N N 15 117.025 0.023 . 1 . 16 . . 8 SER N . 26679 1 25 . 1 1 7 7 GLY H H 1 8.617 0.002 . 1 . 61 . . 9 GLY H . 26679 1 26 . 1 1 7 7 GLY C C 13 174.964 0.02 . 1 . 62 . . 9 GLY C . 26679 1 27 . 1 1 7 7 GLY CA C 13 46.620 0.019 . 1 . 131 . . 9 GLY CA . 26679 1 28 . 1 1 7 7 GLY N N 15 109.690 0.023 . 1 . 60 . . 9 GLY N . 26679 1 29 . 1 1 8 8 TYR H H 1 8.109 0.003 . 1 . 86 . . 10 TYR H . 26679 1 30 . 1 1 8 8 TYR C C 13 177.198 0.02 . 1 . 85 . . 10 TYR C . 26679 1 31 . 1 1 8 8 TYR CA C 13 61.022 0.007 . 1 . 130 . . 10 TYR CA . 26679 1 32 . 1 1 8 8 TYR N N 15 121.679 0.025 . 1 . 84 . . 10 TYR N . 26679 1 33 . 1 1 9 9 GLU H H 1 8.387 0.015 . 1 . 100 . . 11 GLU H . 26679 1 34 . 1 1 9 9 GLU C C 13 177.481 0.02 . 1 . 101 . . 11 GLU C . 26679 1 35 . 1 1 9 9 GLU CA C 13 58.919 0.019 . 1 . 140 . . 11 GLU CA . 26679 1 36 . 1 1 9 9 GLU N N 15 119.963 0.074 . 1 . 99 . . 11 GLU N . 26679 1 37 . 1 1 10 10 VAL H H 1 8.203 0.005 . 1 . 26 . . 12 VAL H . 26679 1 38 . 1 1 10 10 VAL C C 13 176.890 0.02 . 1 . 27 . . 12 VAL C . 26679 1 39 . 1 1 10 10 VAL CA C 13 65.546 0.135 . 1 . 146 . . 12 VAL CA . 26679 1 40 . 1 1 10 10 VAL N N 15 119.464 0.014 . 1 . 25 . . 12 VAL N . 26679 1 41 . 1 1 11 11 HIS H H 1 8.114 0.003 . 1 . 74 . . 13 HIS H . 26679 1 42 . 1 1 11 11 HIS C C 13 175.166 0.02 . 1 . 73 . . 13 HIS C . 26679 1 43 . 1 1 11 11 HIS CA C 13 58.557 0.002 . 1 . 154 . . 13 HIS CA . 26679 1 44 . 1 1 11 11 HIS N N 15 117.077 0.027 . 1 . 72 . . 13 HIS N . 26679 1 45 . 1 1 12 12 HIS H H 1 8.521 0.004 . 1 . 3 . . 14 HIS H . 26679 1 46 . 1 1 12 12 HIS C C 13 174.619 0.02 . 1 . 2 . . 14 HIS C . 26679 1 47 . 1 1 12 12 HIS CA C 13 58.759 0.005 . 1 . 159 . . 14 HIS CA . 26679 1 48 . 1 1 12 12 HIS N N 15 117.009 0.147 . 1 . 1 . . 14 HIS N . 26679 1 49 . 1 1 13 13 GLN H H 1 8.351 0.002 . 1 . 9 . . 15 GLN H . 26679 1 50 . 1 1 13 13 GLN C C 13 176.708 0.02 . 1 . 8 . . 15 GLN C . 26679 1 51 . 1 1 13 13 GLN CA C 13 58.555 0.031 . 1 . 148 . . 15 GLN CA . 26679 1 52 . 1 1 13 13 GLN N N 15 118.695 0.04 . 1 . 7 . . 15 GLN N . 26679 1 53 . 1 1 14 14 LYS H H 1 8.093 0.002 . 1 . 42 . . 16 LYS H . 26679 1 54 . 1 1 14 14 LYS C C 13 177.215 0.02 . 1 . 41 . . 16 LYS C . 26679 1 55 . 1 1 14 14 LYS CA C 13 59.291 0.059 . 1 . 143 . . 16 LYS CA . 26679 1 56 . 1 1 14 14 LYS N N 15 118.643 0.039 . 1 . 40 . . 16 LYS N . 26679 1 57 . 1 1 15 15 LEU H H 1 7.709 0.002 . 1 . 56 . . 17 LEU H . 26679 1 58 . 1 1 15 15 LEU C C 13 177.693 0.02 . 1 . 55 . . 17 LEU C . 26679 1 59 . 1 1 15 15 LEU CA C 13 57.813 0.014 . 1 . 142 . . 17 LEU CA . 26679 1 60 . 1 1 15 15 LEU N N 15 119.645 0.026 . 1 . 54 . . 17 LEU N . 26679 1 61 . 1 1 16 16 VAL H H 1 7.834 0.003 . 1 . 33 . . 18 VAL H . 26679 1 62 . 1 1 16 16 VAL C C 13 176.891 0.02 . 1 . 32 . . 18 VAL C . 26679 1 63 . 1 1 16 16 VAL CA C 13 66.158 0.043 . 1 . 151 . . 18 VAL CA . 26679 1 64 . 1 1 16 16 VAL N N 15 119.061 0.02 . 1 . 31 . . 18 VAL N . 26679 1 65 . 1 1 17 17 PHE H H 1 8.103 0.003 . 1 . 107 . . 19 PHE H . 26679 1 66 . 1 1 17 17 PHE C C 13 176.927 0.02 . 1 . 106 . . 19 PHE C . 26679 1 67 . 1 1 17 17 PHE CA C 13 60.173 0.144 . 1 . 152 . . 19 PHE CA . 26679 1 68 . 1 1 17 17 PHE N N 15 119.121 0.151 . 1 . 105 . . 19 PHE N . 26679 1 69 . 1 1 18 18 PHE H H 1 8.401 0.012 . 1 . 109 . . 20 PHE H . 26679 1 70 . 1 1 18 18 PHE C C 13 176.368 0.02 . 1 . 110 . . 20 PHE C . 26679 1 71 . 1 1 18 18 PHE CA C 13 60.948 0.137 . 1 . 129 . . 20 PHE CA . 26679 1 72 . 1 1 18 18 PHE N N 15 120.026 0.032 . 1 . 108 . . 20 PHE N . 26679 1 73 . 1 1 19 19 ALA H H 1 8.677 0.002 . 1 . 58 . . 21 ALA H . 26679 1 74 . 1 1 19 19 ALA C C 13 179.584 0.02 . 1 . 59 . . 21 ALA C . 26679 1 75 . 1 1 19 19 ALA CA C 13 55.054 0.035 . 1 . 128 . . 21 ALA CA . 26679 1 76 . 1 1 19 19 ALA N N 15 121.898 0.027 . 1 . 57 . . 21 ALA N . 26679 1 77 . 1 1 20 20 GLU H H 1 8.415 0.002 . 1 . 20 . . 22 GLU H . 26679 1 78 . 1 1 20 20 GLU C C 13 176.985 0.02 . 1 . 21 . . 22 GLU C . 26679 1 79 . 1 1 20 20 GLU CA C 13 57.763 0.032 . 1 . 147 . . 22 GLU CA . 26679 1 80 . 1 1 20 20 GLU N N 15 115.831 0.022 . 1 . 19 . . 22 GLU N . 26679 1 81 . 1 1 21 21 ASP H H 1 8.272 0.003 . 1 . 77 . . 23 ASP H . 26679 1 82 . 1 1 21 21 ASP C C 13 176.062 0.02 . 1 . 76 . . 23 ASP C . 26679 1 83 . 1 1 21 21 ASP CA C 13 55.004 0.012 . 1 . 144 . . 23 ASP CA . 26679 1 84 . 1 1 21 21 ASP N N 15 118.973 0.02 . 1 . 75 . . 23 ASP N . 26679 1 85 . 1 1 22 22 VAL H H 1 8.185 0.002 . 1 . 95 . . 24 VAL H . 26679 1 86 . 1 1 22 22 VAL C C 13 177.093 0.02 . 1 . 94 . . 24 VAL C . 26679 1 87 . 1 1 22 22 VAL CA C 13 65.009 0.0 . 1 . 145 . . 24 VAL CA . 26679 1 88 . 1 1 22 22 VAL N N 15 119.501 0.058 . 1 . 93 . . 24 VAL N . 26679 1 89 . 1 1 23 23 GLY H H 1 8.215 0.002 . 1 . 104 . . 25 GLY H . 26679 1 90 . 1 1 23 23 GLY C C 13 174.411 0.02 . 1 . 103 . . 25 GLY C . 26679 1 91 . 1 1 23 23 GLY CA C 13 46.241 0.01 . 1 . 156 . . 25 GLY CA . 26679 1 92 . 1 1 23 23 GLY N N 15 107.331 0.032 . 1 . 102 . . 25 GLY N . 26679 1 93 . 1 1 24 24 SER H H 1 7.930 0.002 . 1 . 118 . . 26 SER H . 26679 1 94 . 1 1 24 24 SER C C 13 174.066 0.02 . 1 . 117 . . 26 SER C . 26679 1 95 . 1 1 24 24 SER CA C 13 59.369 0.011 . 1 . 141 . . 26 SER CA . 26679 1 96 . 1 1 24 24 SER N N 15 114.734 0.018 . 1 . 116 . . 26 SER N . 26679 1 97 . 1 1 25 25 ASN H H 1 8.096 0.003 . 1 . 53 . . 27 ASN H . 26679 1 98 . 1 1 25 25 ASN C C 13 174.540 0.02 . 1 . 119 . . 27 ASN C . 26679 1 99 . 1 1 25 25 ASN CA C 13 53.845 0.017 . 1 . 136 . . 27 ASN CA . 26679 1 100 . 1 1 25 25 ASN N N 15 120.129 0.024 . 1 . 52 . . 27 ASN N . 26679 1 101 . 1 1 26 26 LYS H H 1 8.271 0.003 . 1 . 12 . . 28 LYS H . 26679 1 102 . 1 1 26 26 LYS C C 13 176.647 0.02 . 1 . 11 . . 28 LYS C . 26679 1 103 . 1 1 26 26 LYS CA C 13 58.601 0.007 . 1 . 137 . . 28 LYS CA . 26679 1 104 . 1 1 26 26 LYS N N 15 120.940 0.043 . 1 . 10 . . 28 LYS N . 26679 1 105 . 1 1 27 27 GLY H H 1 8.378 0.001 . 1 . 5 . . 29 GLY H . 26679 1 106 . 1 1 27 27 GLY C C 13 174.611 0.02 . 1 . 6 . . 29 GLY C . 26679 1 107 . 1 1 27 27 GLY CA C 13 46.469 0.001 . 1 . 126 . . 29 GLY CA . 26679 1 108 . 1 1 27 27 GLY N N 15 105.693 0.024 . 1 . 4 . . 29 GLY N . 26679 1 109 . 1 1 28 28 ALA H H 1 7.824 0.002 . 1 . 65 . . 30 ALA H . 26679 1 110 . 1 1 28 28 ALA C C 13 178.219 0.02 . 1 . 64 . . 30 ALA C . 26679 1 111 . 1 1 28 28 ALA CA C 13 54.233 0.016 . 1 . 125 . . 30 ALA CA . 26679 1 112 . 1 1 28 28 ALA N N 15 123.225 0.022 . 1 . 63 . . 30 ALA N . 26679 1 113 . 1 1 29 29 ILE H H 1 7.715 0.002 . 1 . 15 . . 31 ILE H . 26679 1 114 . 1 1 29 29 ILE C C 13 176.612 0.02 . 1 . 14 . . 31 ILE C . 26679 1 115 . 1 1 29 29 ILE CA C 13 63.540 0.024 . 1 . 153 . . 31 ILE CA . 26679 1 116 . 1 1 29 29 ILE N N 15 117.303 0.02 . 1 . 13 . . 31 ILE N . 26679 1 117 . 1 1 30 30 ILE H H 1 7.975 0.002 . 1 . 71 . . 32 ILE H . 26679 1 118 . 1 1 30 30 ILE C C 13 177.160 0.02 . 1 . 70 . . 32 ILE C . 26679 1 119 . 1 1 30 30 ILE CA C 13 64.141 0.066 . 1 . 158 . . 32 ILE CA . 26679 1 120 . 1 1 30 30 ILE N N 15 120.457 0.019 . 1 . 69 . . 32 ILE N . 26679 1 121 . 1 1 31 31 GLY H H 1 8.036 0.002 . 1 . 23 . . 33 GLY H . 26679 1 122 . 1 1 31 31 GLY C C 13 175.247 0.02 . 1 . 24 . . 33 GLY C . 26679 1 123 . 1 1 31 31 GLY CA C 13 46.890 0.003 . 1 . 133 . . 33 GLY CA . 26679 1 124 . 1 1 31 31 GLY N N 15 106.183 0.03 . 1 . 22 . . 33 GLY N . 26679 1 125 . 1 1 32 32 LEU H H 1 7.913 0.002 . 1 . 80 . . 34 LEU H . 26679 1 126 . 1 1 32 32 LEU C C 13 178.186 0.02 . 1 . 79 . . 34 LEU C . 26679 1 127 . 1 1 32 32 LEU CA C 13 57.206 0.002 . 1 . 132 . . 34 LEU CA . 26679 1 128 . 1 1 32 32 LEU N N 15 121.432 0.025 . 1 . 78 . . 34 LEU N . 26679 1 129 . 1 1 33 33 MET H H 1 8.230 0.002 . 1 . 92 . . 35 MET H . 26679 1 130 . 1 1 33 33 MET C C 13 177.830 0.02 . 1 . 91 . . 35 MET C . 26679 1 131 . 1 1 33 33 MET CA C 13 57.936 0.003 . 1 . 121 . . 35 MET CA . 26679 1 132 . 1 1 33 33 MET N N 15 118.915 0.037 . 1 . 90 . . 35 MET N . 26679 1 133 . 1 1 34 34 VAL H H 1 8.508 0.002 . 1 . 89 . . 36 VAL H . 26679 1 134 . 1 1 34 34 VAL C C 13 176.845 0.02 . 1 . 88 . . 36 VAL C . 26679 1 135 . 1 1 34 34 VAL CA C 13 64.203 0.028 . 1 . 120 . . 36 VAL CA . 26679 1 136 . 1 1 34 34 VAL N N 15 117.816 0.019 . 1 . 87 . . 36 VAL N . 26679 1 137 . 1 1 35 35 GLY H H 1 8.092 0.002 . 1 . 67 . . 37 GLY H . 26679 1 138 . 1 1 35 35 GLY C C 13 174.036 0.02 . 1 . 68 . . 37 GLY C . 26679 1 139 . 1 1 35 35 GLY CA C 13 45.863 0.016 . 1 . 157 . . 37 GLY CA . 26679 1 140 . 1 1 35 35 GLY N N 15 107.679 0.023 . 1 . 66 . . 37 GLY N . 26679 1 141 . 1 1 36 36 GLY H H 1 7.999 0.002 . 1 . 44 . . 38 GLY H . 26679 1 142 . 1 1 36 36 GLY C C 13 173.212 0.02 . 1 . 45 . . 38 GLY C . 26679 1 143 . 1 1 36 36 GLY CA C 13 45.629 0.007 . 1 . 149 . . 38 GLY CA . 26679 1 144 . 1 1 36 36 GLY N N 15 107.247 0.03 . 1 . 43 . . 38 GLY N . 26679 1 145 . 1 1 37 37 VAL H H 1 7.828 0.002 . 1 . 48 . . 39 VAL H . 26679 1 146 . 1 1 37 37 VAL C C 13 174.965 0.02 . 1 . 47 . . 39 VAL C . 26679 1 147 . 1 1 37 37 VAL CA C 13 62.867 0.006 . 1 . 150 . . 39 VAL CA . 26679 1 148 . 1 1 37 37 VAL N N 15 118.808 0.025 . 1 . 46 . . 39 VAL N . 26679 1 149 . 1 1 38 38 VAL H H 1 7.829 0.003 . 1 . 98 . . 40 VAL H . 26679 1 150 . 1 1 38 38 VAL C C 13 174.736 0.02 . 1 . 97 . . 40 VAL C . 26679 1 151 . 1 1 38 38 VAL CA C 13 62.472 0.003 . 1 . 127 . . 40 VAL CA . 26679 1 152 . 1 1 38 38 VAL N N 15 121.692 0.023 . 1 . 96 . . 40 VAL N . 26679 1 153 . 1 1 39 39 ILE H H 1 7.897 0.002 . 1 . 30 . . 41 ILE H . 26679 1 154 . 1 1 39 39 ILE C C 13 174.341 0.02 . 1 . 29 . . 41 ILE C . 26679 1 155 . 1 1 39 39 ILE CA C 13 60.853 0.054 . 1 . 123 . . 41 ILE CA . 26679 1 156 . 1 1 39 39 ILE N N 15 122.674 0.03 . 1 . 28 . . 41 ILE N . 26679 1 157 . 1 1 40 40 ALA H H 1 7.911 0.002 . 1 . 115 . . 42 ALA H . 26679 1 158 . 1 1 40 40 ALA CA C 13 51.500 0.02 . 1 . 122 . . 42 ALA CA . 26679 1 159 . 1 1 40 40 ALA N N 15 127.082 0.026 . 1 . 114 . . 42 ALA N . 26679 1 stop_ save_