data_26680 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26680 _Entry.Title ; backbone resonance assignment of pEAbeta(3-42) in 40 % 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 'Pyroglutamate amyloid- (3-42) undergoes amyloid aformation via an -helical intermediate' _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 . . . 26680 2 Kerstin Reiss . . . 26680 3 Justin Lecher . . . 26680 4 Matthias Stoldt . . . 26680 5 Melanie Schwarten . . . 26680 6 Dieter Willbold . . . 26680 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' . 26680 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' . 26680 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26680 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 112 26680 '15N chemical shifts' 41 26680 '1H chemical shifts' 140 26680 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 . 26680 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26678 Amyloid-beta(1-42) 26680 BMRB 26679 pEAbeta(3-42) 26680 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26680 _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 . . . 26680 1 2 Kerstin Reiss . . . 26680 1 3 Lothar Gremer . . . 26680 1 4 Justin Lecher . . . 26680 1 5 Tamar Ziehm . . . 26680 1 6 Matthias Stoldt . . . 26680 1 7 Melanie Schwarten . . . 26680 1 8 Dieter Willbold . . . 26680 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26680 _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 . . . 26680 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pEAb42 _Entity.Sf_category entity _Entity.Sf_framecode pEAb42 _Entity.Entry_ID 26680 _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 . 26680 1 2 4 PHE . 26680 1 3 5 ARG . 26680 1 4 6 HIS . 26680 1 5 7 ASP . 26680 1 6 8 SER . 26680 1 7 9 GLY . 26680 1 8 10 TYR . 26680 1 9 11 GLU . 26680 1 10 12 VAL . 26680 1 11 13 HIS . 26680 1 12 14 HIS . 26680 1 13 15 GLN . 26680 1 14 16 LYS . 26680 1 15 17 LEU . 26680 1 16 18 VAL . 26680 1 17 19 PHE . 26680 1 18 20 PHE . 26680 1 19 21 ALA . 26680 1 20 22 GLU . 26680 1 21 23 ASP . 26680 1 22 24 VAL . 26680 1 23 25 GLY . 26680 1 24 26 SER . 26680 1 25 27 ASN . 26680 1 26 28 LYS . 26680 1 27 29 GLY . 26680 1 28 30 ALA . 26680 1 29 31 ILE . 26680 1 30 32 ILE . 26680 1 31 33 GLY . 26680 1 32 34 LEU . 26680 1 33 35 MET . 26680 1 34 36 VAL . 26680 1 35 37 GLY . 26680 1 36 38 GLY . 26680 1 37 39 VAL . 26680 1 38 40 VAL . 26680 1 39 41 ILE . 26680 1 40 42 ALA . 26680 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 26680 1 . PHE 2 2 26680 1 . ARG 3 3 26680 1 . HIS 4 4 26680 1 . ASP 5 5 26680 1 . SER 6 6 26680 1 . GLY 7 7 26680 1 . TYR 8 8 26680 1 . GLU 9 9 26680 1 . VAL 10 10 26680 1 . HIS 11 11 26680 1 . HIS 12 12 26680 1 . GLN 13 13 26680 1 . LYS 14 14 26680 1 . LEU 15 15 26680 1 . VAL 16 16 26680 1 . PHE 17 17 26680 1 . PHE 18 18 26680 1 . ALA 19 19 26680 1 . GLU 20 20 26680 1 . ASP 21 21 26680 1 . VAL 22 22 26680 1 . GLY 23 23 26680 1 . SER 24 24 26680 1 . ASN 25 25 26680 1 . LYS 26 26 26680 1 . GLY 27 27 26680 1 . ALA 28 28 26680 1 . ILE 29 29 26680 1 . ILE 30 30 26680 1 . GLY 31 31 26680 1 . LEU 32 32 26680 1 . MET 33 33 26680 1 . VAL 34 34 26680 1 . GLY 35 35 26680 1 . GLY 36 36 26680 1 . VAL 37 37 26680 1 . VAL 38 38 26680 1 . ILE 39 39 26680 1 . ALA 40 40 26680 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 26680 _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 . . . . . . . . . . . . . 26680 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 26680 _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 . . . 26680 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 26680 _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 26680 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26680 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 26680 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 26680 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 26680 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 26680 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 26680 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 26680 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 26680 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 . 26680 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 26680 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 26680 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 26680 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 26680 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 26680 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 26680 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 26680 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 26680 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 26680 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 26680 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 26680 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 26680 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 26680 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 26680 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 26680 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 . 26680 PCA 2 . SING N CD no N 2 . 26680 PCA 3 . SING N H no N 3 . 26680 PCA 4 . SING CA CB no N 4 . 26680 PCA 5 . SING CA C no N 5 . 26680 PCA 6 . SING CA HA no N 6 . 26680 PCA 7 . SING CB CG no N 7 . 26680 PCA 8 . SING CB HB2 no N 8 . 26680 PCA 9 . SING CB HB3 no N 9 . 26680 PCA 10 . SING CG CD no N 10 . 26680 PCA 11 . SING CG HG2 no N 11 . 26680 PCA 12 . SING CG HG3 no N 12 . 26680 PCA 13 . DOUB CD OE no N 13 . 26680 PCA 14 . DOUB C O no N 14 . 26680 PCA 15 . SING C OXT no N 15 . 26680 PCA 16 . SING OXT HXT no N 16 . 26680 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26680 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '40 % Trifluoroethanol 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 . . . . 26680 1 2 TFE [U-2H] . . . . . . 40 . . % . . . . 26680 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26680 1 4 H2O 'natural abundance' . . . . . . 60 . . % . . . . 26680 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 26680 _Sample_condition_list.ID 1 _Sample_condition_list.Details '40 % 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 26680 1 pH 2.800 . pH 26680 1 pressure 1.000 . atm 26680 1 temperature 293.150 . K 26680 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26680 _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 26680 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26680 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 26680 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26680 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26680 _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 . . . 26680 1 2 spectrometer_2 Varian VNMRS . 800 . . . 26680 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 26680 _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 26680 1 stop_ save_ save_HCN-Tripelresonance_Coldprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode HCN-Tripelresonance_Coldprobe _NMR_spectrometer_probe.Entry_ID 26680 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _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 26680 2 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26680 _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 HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26680 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26680 1 3 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26680 1 4 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26680 1 5 'HNcaCO (H[N[ca[CO]]])' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26680 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 1 $spectrometer_1 1 $TCI_CryoProbe . . . . . . . . . . . . . . 26680 1 7 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 2 $spectrometer_2 2 $HCN-Tripelresonance_Coldprobe . . . . . . . . . . . . . . 26680 1 8 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $aqueous_trifluoroethanol . . . 2 $spectrometer_2 2 $HCN-Tripelresonance_Coldprobe . . . . . . . . . . . . . . 26680 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 26680 _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 . . . . . . . . . 26680 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 26680 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 26680 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 26680 _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 HN(CO)CA' 1 $sample_1 isotropic 26680 1 2 '3D HNCA' 1 $sample_1 isotropic 26680 1 3 '2D 1H-15N HSQC/HMQC' 1 $sample_1 isotropic 26680 1 4 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' 1 $sample_1 isotropic 26680 1 5 'HNcaCO (H[N[ca[CO]]])' 1 $sample_1 isotropic 26680 1 6 '3D HNCO' 1 $sample_1 isotropic 26680 1 7 '2D 1H-13C HSQC/HMQC' 1 $sample_1 isotropic 26680 1 8 '3D HCCH-COSY' 1 $sample_1 isotropic 26680 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 7.783 0.006 . 1 . 21 . . 3 PCA H . 26680 1 2 . 1 1 1 1 PCA HA H 1 4.222 . . 1 . 212 . . 4 PCA HA . 26680 1 3 . 1 1 1 1 PCA HB2 H 1 1.709 0.001 . 2 . 262 . . 5 PCA HB2 . 26680 1 4 . 1 1 1 1 PCA HB3 H 1 2.427 . . 2 . 263 . . 6 PCA HB3 . 26680 1 5 . 1 1 1 1 PCA C C 13 176.424 . . 1 . 89 . . 7 PCA C . 26680 1 6 . 1 1 1 1 PCA CA C 13 60.448 0.023 . 1 . 87 . . 8 PCA CA . 26680 1 7 . 1 1 1 1 PCA CB C 13 28.423 0.03 . 1 . 93 . . 9 PCA CB . 26680 1 8 . 1 1 1 1 PCA N N 15 123.517 0.106 . 1 . 22 . . 10 PCA N . 26680 1 9 . 1 1 2 2 PHE H H 1 7.974 0.01 . 1 . 3 . . 11 PHE H . 26680 1 10 . 1 1 2 2 PHE HA H 1 4.698 0.002 . 1 . 213 . . 12 PHE HA . 26680 1 11 . 1 1 2 2 PHE HB2 H 1 2.979 0.0 . 2 . 248 . . 13 PHE HB2 . 26680 1 12 . 1 1 2 2 PHE HB3 H 1 3.224 0.002 . 2 . 249 . . 14 PHE HB3 . 26680 1 13 . 1 1 2 2 PHE C C 13 174.772 . . 1 . 146 . . 15 PHE C . 26680 1 14 . 1 1 2 2 PHE CA C 13 58.226 0.059 . 1 . 90 . . 16 PHE CA . 26680 1 15 . 1 1 2 2 PHE CB C 13 40.331 0.027 . 1 . 145 . . 17 PHE CB . 26680 1 16 . 1 1 2 2 PHE N N 15 118.305 0.027 . 1 . 4 . . 18 PHE N . 26680 1 17 . 1 1 3 3 ARG H H 1 8.293 0.007 . 1 . 11 . . 19 ARG H . 26680 1 18 . 1 1 3 3 ARG HA H 1 4.317 0.0 . 1 . 214 . . 20 ARG HA . 26680 1 19 . 1 1 3 3 ARG HB2 H 1 1.836 0.034 . 2 . 252 . . 21 ARG HB2 . 26680 1 20 . 1 1 3 3 ARG HB3 H 1 1.753 0.003 . 2 . 264 . . 22 ARG HB3 . 26680 1 21 . 1 1 3 3 ARG HE H 1 7.401 . . 1 . 13 . . 23 ARG HE . 26680 1 22 . 1 1 3 3 ARG C C 13 175.202 . . 1 . 133 . . 24 ARG C . 26680 1 23 . 1 1 3 3 ARG CA C 13 56.954 0.044 . 1 . 102 . . 25 ARG CA . 26680 1 24 . 1 1 3 3 ARG CB C 13 31.728 0.031 . 1 . 132 . . 26 ARG CB . 26680 1 25 . 1 1 3 3 ARG N N 15 121.160 0.048 . 1 . 12 . . 27 ARG N . 26680 1 26 . 1 1 3 3 ARG NE N 15 84.227 . . 1 . 14 . . 28 ARG NE . 26680 1 27 . 1 1 4 4 HIS H H 1 8.596 0.005 . 1 . 48 . . 29 HIS H . 26680 1 28 . 1 1 4 4 HIS HA H 1 4.710 0.002 . 1 . 215 . . 30 HIS HA . 26680 1 29 . 1 1 4 4 HIS HB2 H 1 3.293 0.003 . 2 . 250 . . 31 HIS HB2 . 26680 1 30 . 1 1 4 4 HIS HB3 H 1 3.199 0.005 . 2 . 251 . . 32 HIS HB3 . 26680 1 31 . 1 1 4 4 HIS C C 13 173.113 . . 1 . 163 . . 33 HIS C . 26680 1 32 . 1 1 4 4 HIS CA C 13 56.238 0.07 . 1 . 101 . . 34 HIS CA . 26680 1 33 . 1 1 4 4 HIS CB C 13 29.610 0.041 . 1 . 164 . . 35 HIS CB . 26680 1 34 . 1 1 4 4 HIS N N 15 118.999 0.07 . 1 . 49 . . 36 HIS N . 26680 1 35 . 1 1 5 5 ASP H H 1 8.463 0.004 . 1 . 42 . . 37 ASP H . 26680 1 36 . 1 1 5 5 ASP HA H 1 4.805 0.0 . 1 . 216 . . 38 ASP HA . 26680 1 37 . 1 1 5 5 ASP HB2 H 1 2.897 0.002 . 1 . 253 . . 39 ASP HB2 . 26680 1 38 . 1 1 5 5 ASP C C 13 175.145 . . 1 . 160 . . 40 ASP C . 26680 1 39 . 1 1 5 5 ASP CA C 13 54.286 0.077 . 1 . 105 . . 41 ASP CA . 26680 1 40 . 1 1 5 5 ASP CB C 13 40.731 0.062 . 1 . 159 . . 42 ASP CB . 26680 1 41 . 1 1 5 5 ASP N N 15 120.259 0.03 . 1 . 43 . . 43 ASP N . 26680 1 42 . 1 1 6 6 SER H H 1 8.498 0.003 . 1 . 35 . . 44 SER H . 26680 1 43 . 1 1 6 6 SER HA H 1 4.438 0.002 . 1 . 217 . . 45 SER HA . 26680 1 44 . 1 1 6 6 SER HB2 H 1 4.006 0.021 . 1 . 265 . . 46 SER HB2 . 26680 1 45 . 1 1 6 6 SER C C 13 174.647 . . 1 . 166 . . 47 SER C . 26680 1 46 . 1 1 6 6 SER CA C 13 60.709 0.064 . 1 . 106 . . 48 SER CA . 26680 1 47 . 1 1 6 6 SER CB C 13 64.437 0.052 . 1 . 165 . . 49 SER CB . 26680 1 48 . 1 1 6 6 SER N N 15 116.923 0.024 . 1 . 36 . . 50 SER N . 26680 1 49 . 1 1 7 7 GLY H H 1 8.611 0.001 . 1 . 46 . . 51 GLY H . 26680 1 50 . 1 1 7 7 GLY HA2 H 1 3.941 0.006 . 2 . 218 . . 52 GLY HA2 . 26680 1 51 . 1 1 7 7 GLY HA3 H 1 3.985 0.006 . 2 . 247 . . 53 GLY HA3 . 26680 1 52 . 1 1 7 7 GLY C C 13 174.810 . . 1 . 168 . . 54 GLY C . 26680 1 53 . 1 1 7 7 GLY CA C 13 47.309 0.067 . 1 . 96 . . 55 GLY CA . 26680 1 54 . 1 1 7 7 GLY N N 15 109.685 0.017 . 1 . 47 . . 56 GLY N . 26680 1 55 . 1 1 8 8 TYR H H 1 8.110 0.003 . 1 . 52 . . 57 TYR H . 26680 1 56 . 1 1 8 8 TYR HA H 1 4.333 0.006 . 1 . 219 . . 58 TYR HA . 26680 1 57 . 1 1 8 8 TYR HB2 H 1 3.104 0.004 . 2 . 266 . . 59 TYR HB2 . 26680 1 58 . 1 1 8 8 TYR HB3 H 1 3.171 0.001 . 2 . 267 . . 60 TYR HB3 . 26680 1 59 . 1 1 8 8 TYR C C 13 176.774 . . 1 . 191 . . 61 TYR C . 26680 1 60 . 1 1 8 8 TYR CA C 13 61.743 0.037 . 1 . 116 . . 62 TYR CA . 26680 1 61 . 1 1 8 8 TYR CB C 13 39.307 0.236 . 1 . 203 . . 63 TYR CB . 26680 1 62 . 1 1 8 8 TYR N N 15 121.468 0.066 . 1 . 53 . . 64 TYR N . 26680 1 63 . 1 1 9 9 GLU H H 1 8.383 0.009 . 1 . 94 . . 65 GLU H . 26680 1 64 . 1 1 9 9 GLU HA H 1 4.138 0.002 . 1 . 300 . . 66 GLU HA . 26680 1 65 . 1 1 9 9 GLU HB2 H 1 2.215 . . 2 . 301 . . 67 GLU HB2 . 26680 1 66 . 1 1 9 9 GLU HB3 H 1 2.264 . . 2 . 302 . . 68 GLU HB3 . 26680 1 67 . 1 1 9 9 GLU C C 13 177.345 . . 1 . 141 . . 69 GLU C . 26680 1 68 . 1 1 9 9 GLU CA C 13 59.628 0.048 . 1 . 88 . . 70 GLU CA . 26680 1 69 . 1 1 9 9 GLU CB C 13 29.046 . . 1 . 142 . . 71 GLU CB . 26680 1 70 . 1 1 9 9 GLU N N 15 119.907 0.014 . 1 . 95 . . 72 GLU N . 26680 1 71 . 1 1 10 10 VAL H H 1 8.176 0.001 . 1 . 5 . . 73 VAL H . 26680 1 72 . 1 1 10 10 VAL HA H 1 3.826 0.002 . 1 . 220 . . 74 VAL HA . 26680 1 73 . 1 1 10 10 VAL HB H 1 2.082 0.002 . 1 . 270 . . 75 VAL HB . 26680 1 74 . 1 1 10 10 VAL C C 13 176.767 . . 1 . 173 . . 76 VAL C . 26680 1 75 . 1 1 10 10 VAL CA C 13 66.350 0.034 . 1 . 115 . . 77 VAL CA . 26680 1 76 . 1 1 10 10 VAL CB C 13 32.714 . . 1 . 271 . . 78 VAL CB . 26680 1 77 . 1 1 10 10 VAL N N 15 119.372 0.041 . 1 . 6 . . 79 VAL N . 26680 1 78 . 1 1 11 11 HIS H H 1 8.112 0.003 . 1 . 59 . . 80 HIS H . 26680 1 79 . 1 1 11 11 HIS HA H 1 4.394 0.005 . 1 . 242 . . 81 HIS HA . 26680 1 80 . 1 1 11 11 HIS HB2 H 1 3.270 0.002 . 1 . 272 . . 82 HIS HB2 . 26680 1 81 . 1 1 11 11 HIS C C 13 175.052 . . 1 . 192 . . 83 HIS C . 26680 1 82 . 1 1 11 11 HIS CA C 13 59.222 0.04 . 1 . 104 . . 84 HIS CA . 26680 1 83 . 1 1 11 11 HIS CB C 13 28.915 0.128 . 1 . 261 . . 85 HIS CB . 26680 1 84 . 1 1 11 11 HIS N N 15 117.179 0.036 . 1 . 204 . . 86 HIS N . 26680 1 85 . 1 1 12 12 HIS H H 1 8.513 0.004 . 1 . 122 . . 87 HIS H . 26680 1 86 . 1 1 12 12 HIS HA H 1 4.294 0.003 . 1 . 221 . . 88 HIS HA . 26680 1 87 . 1 1 12 12 HIS HB2 H 1 3.298 0.002 . 2 . 273 . . 89 HIS HB2 . 26680 1 88 . 1 1 12 12 HIS HB3 H 1 3.053 0.005 . 2 . 274 . . 90 HIS HB3 . 26680 1 89 . 1 1 12 12 HIS C C 13 174.529 . . 1 . 185 . . 91 HIS C . 26680 1 90 . 1 1 12 12 HIS CA C 13 59.506 0.02 . 1 . 183 . . 92 HIS CA . 26680 1 91 . 1 1 12 12 HIS CB C 13 28.787 0.019 . 1 . 184 . . 93 HIS CB . 26680 1 92 . 1 1 12 12 HIS N N 15 116.879 0.037 . 1 . 205 . . 94 HIS N . 26680 1 93 . 1 1 13 13 GLN H H 1 8.337 0.003 . 1 . 82 . . 95 GLN H . 26680 1 94 . 1 1 13 13 GLN HA H 1 3.995 0.005 . 1 . 222 . . 96 GLN HA . 26680 1 95 . 1 1 13 13 GLN HB2 H 1 2.148 0.006 . 2 . 275 . . 97 GLN HB2 . 26680 1 96 . 1 1 13 13 GLN HB3 H 1 2.254 0.042 . 2 . 276 . . 98 GLN HB3 . 26680 1 97 . 1 1 13 13 GLN C C 13 176.589 . . 1 . 155 . . 99 GLN C . 26680 1 98 . 1 1 13 13 GLN CA C 13 59.212 0.051 . 1 . 156 . . 100 GLN CA . 26680 1 99 . 1 1 13 13 GLN CB C 13 29.178 . . 1 . 299 . . 101 GLN CB . 26680 1 100 . 1 1 13 13 GLN N N 15 118.618 0.019 . 1 . 206 . . 102 GLN N . 26680 1 101 . 1 1 14 14 LYS H H 1 8.091 0.004 . 1 . 31 . . 103 LYS H . 26680 1 102 . 1 1 14 14 LYS HA H 1 4.125 0.002 . 1 . 239 . . 104 LYS HA . 26680 1 103 . 1 1 14 14 LYS HB2 H 1 1.956 . . 2 . 277 . . 105 LYS HB2 . 26680 1 104 . 1 1 14 14 LYS HB3 H 1 1.920 . . 2 . 278 . . 106 LYS HB3 . 26680 1 105 . 1 1 14 14 LYS C C 13 177.064 . . 1 . 149 . . 107 LYS C . 26680 1 106 . 1 1 14 14 LYS CA C 13 60.097 0.083 . 1 . 98 . . 108 LYS CA . 26680 1 107 . 1 1 14 14 LYS CB C 13 32.976 0.083 . 1 . 150 . . 109 LYS CB . 26680 1 108 . 1 1 14 14 LYS N N 15 118.633 0.042 . 1 . 32 . . 110 LYS N . 26680 1 109 . 1 1 15 15 LEU H H 1 7.719 0.003 . 1 . 18 . . 111 LEU H . 26680 1 110 . 1 1 15 15 LEU HA H 1 4.261 0.003 . 1 . 223 . . 112 LEU HA . 26680 1 111 . 1 1 15 15 LEU HB2 H 1 1.742 0.006 . 2 . 279 . . 113 LEU HB2 . 26680 1 112 . 1 1 15 15 LEU HB3 H 1 1.687 0.002 . 2 . 280 . . 114 LEU HB3 . 26680 1 113 . 1 1 15 15 LEU C C 13 177.582 . . 1 . 193 . . 115 LEU C . 26680 1 114 . 1 1 15 15 LEU CA C 13 58.466 0.09 . 1 . 151 . . 116 LEU CA . 26680 1 115 . 1 1 15 15 LEU CB C 13 42.528 0.009 . 1 . 281 . . 117 LEU CB . 26680 1 116 . 1 1 15 15 LEU N N 15 119.674 0.057 . 1 . 19 . . 118 LEU N . 26680 1 117 . 1 1 16 16 VAL H H 1 7.833 0.004 . 1 . 123 . . 119 VAL H . 26680 1 118 . 1 1 16 16 VAL HA H 1 3.675 0.01 . 1 . 244 . . 120 VAL HA . 26680 1 119 . 1 1 16 16 VAL HB H 1 2.038 0.003 . 1 . 282 . . 121 VAL HB . 26680 1 120 . 1 1 16 16 VAL C C 13 176.760 . . 1 . 194 . . 122 VAL C . 26680 1 121 . 1 1 16 16 VAL CA C 13 66.850 0.103 . 1 . 125 . . 123 VAL CA . 26680 1 122 . 1 1 16 16 VAL CB C 13 32.476 . . 1 . 303 . . 124 VAL CB . 26680 1 123 . 1 1 16 16 VAL N N 15 118.925 0.088 . 1 . 124 . . 125 VAL N . 26680 1 124 . 1 1 17 17 PHE H H 1 8.076 0.001 . 1 . 37 . . 126 PHE H . 26680 1 125 . 1 1 17 17 PHE HA H 1 4.415 0.001 . 1 . 304 . . 127 PHE HA . 26680 1 126 . 1 1 17 17 PHE HB2 H 1 3.210 0.003 . 2 . 305 . . 128 PHE HB2 . 26680 1 127 . 1 1 17 17 PHE HB3 H 1 3.260 0.002 . 2 . 306 . . 129 PHE HB3 . 26680 1 128 . 1 1 17 17 PHE C C 13 177.043 . . 1 . 152 . . 130 PHE C . 26680 1 129 . 1 1 17 17 PHE CA C 13 60.861 0.031 . 1 . 118 . . 131 PHE CA . 26680 1 130 . 1 1 17 17 PHE CB C 13 39.299 0.038 . 1 . 153 . . 132 PHE CB . 26680 1 131 . 1 1 17 17 PHE N N 15 119.131 0.023 . 1 . 38 . . 133 PHE N . 26680 1 132 . 1 1 18 18 PHE H H 1 8.377 0.007 . 1 . 25 . . 134 PHE H . 26680 1 133 . 1 1 18 18 PHE HA H 1 4.334 0.015 . 1 . 307 . . 135 PHE HA . 26680 1 134 . 1 1 18 18 PHE HB2 H 1 3.274 . . 2 . 308 . . 136 PHE HB2 . 26680 1 135 . 1 1 18 18 PHE HB3 H 1 3.329 . . 2 . 309 . . 137 PHE HB3 . 26680 1 136 . 1 1 18 18 PHE C C 13 176.251 . . 1 . 172 . . 138 PHE C . 26680 1 137 . 1 1 18 18 PHE CA C 13 61.741 0.026 . 1 . 154 . . 139 PHE CA . 26680 1 138 . 1 1 18 18 PHE CB C 13 39.622 . . 1 . 202 . . 140 PHE CB . 26680 1 139 . 1 1 18 18 PHE N N 15 119.899 0.024 . 1 . 26 . . 141 PHE N . 26680 1 140 . 1 1 19 19 ALA H H 1 8.626 0.005 . 1 . 56 . . 142 ALA H . 26680 1 141 . 1 1 19 19 ALA HA H 1 4.005 0.01 . 1 . 243 . . 143 ALA HA . 26680 1 142 . 1 1 19 19 ALA HB1 H 1 1.531 0.001 . 1 . 268 . . 144 ALA HB1 . 26680 1 143 . 1 1 19 19 ALA HB2 H 1 1.531 0.001 . 1 . 268 . . 145 ALA HB2 . 26680 1 144 . 1 1 19 19 ALA HB3 H 1 1.531 0.001 . 1 . 268 . . 146 ALA HB3 . 26680 1 145 . 1 1 19 19 ALA C C 13 179.340 . . 1 . 175 . . 147 ALA C . 26680 1 146 . 1 1 19 19 ALA CA C 13 55.712 0.032 . 1 . 111 . . 148 ALA CA . 26680 1 147 . 1 1 19 19 ALA CB C 13 18.637 . . 1 . 269 . . 149 ALA CB . 26680 1 148 . 1 1 19 19 ALA N N 15 121.833 0.046 . 1 . 57 . . 150 ALA N . 26680 1 149 . 1 1 20 20 GLU H H 1 8.375 0.009 . 1 . 207 . . 151 GLU H . 26680 1 150 . 1 1 20 20 GLU HA H 1 4.164 0.002 . 1 . 310 . . 152 GLU HA . 26680 1 151 . 1 1 20 20 GLU HB2 H 1 2.120 . . 2 . 311 . . 153 GLU HB2 . 26680 1 152 . 1 1 20 20 GLU HB3 H 1 2.190 . . 2 . 312 . . 154 GLU HB3 . 26680 1 153 . 1 1 20 20 GLU C C 13 176.805 . . 1 . 176 . . 155 GLU C . 26680 1 154 . 1 1 20 20 GLU CA C 13 58.440 0.06 . 1 . 112 . . 156 GLU CA . 26680 1 155 . 1 1 20 20 GLU CB C 13 29.270 . . 1 . 177 . . 157 GLU CB . 26680 1 156 . 1 1 20 20 GLU N N 15 115.703 0.172 . 1 . 71 . . 158 GLU N . 26680 1 157 . 1 1 21 21 ASP H H 1 8.240 0.003 . 1 . 74 . . 159 ASP H . 26680 1 158 . 1 1 21 21 ASP HA H 1 4.568 0.005 . 1 . 224 . . 160 ASP HA . 26680 1 159 . 1 1 21 21 ASP HB2 H 1 2.780 . . 2 . 254 . . 161 ASP HB2 . 26680 1 160 . 1 1 21 21 ASP HB3 H 1 2.824 . . 2 . 259 . . 162 ASP HB3 . 26680 1 161 . 1 1 21 21 ASP C C 13 175.910 . . 1 . 136 . . 163 ASP C . 26680 1 162 . 1 1 21 21 ASP CA C 13 55.718 0.085 . 1 . 135 . . 164 ASP CA . 26680 1 163 . 1 1 21 21 ASP CB C 13 38.866 0.037 . 1 . 134 . . 165 ASP CB . 26680 1 164 . 1 1 21 21 ASP N N 15 118.722 0.083 . 1 . 208 . . 166 ASP N . 26680 1 165 . 1 1 22 22 VAL H H 1 8.127 0.002 . 1 . 20 . . 167 VAL H . 26680 1 166 . 1 1 22 22 VAL HA H 1 3.809 0.009 . 1 . 225 . . 168 VAL HA . 26680 1 167 . 1 1 22 22 VAL HB H 1 1.936 . . 1 . 255 . . 169 VAL HB . 26680 1 168 . 1 1 22 22 VAL C C 13 176.903 . . 1 . 170 . . 170 VAL C . 26680 1 169 . 1 1 22 22 VAL CA C 13 65.676 0.041 . 1 . 97 . . 171 VAL CA . 26680 1 170 . 1 1 22 22 VAL CB C 13 32.609 0.042 . 1 . 169 . . 172 VAL CB . 26680 1 171 . 1 1 22 22 VAL N N 15 119.229 0.044 . 1 . 209 . . 173 VAL N . 26680 1 172 . 1 1 23 23 GLY H H 1 8.192 0.001 . 1 . 54 . . 174 GLY H . 26680 1 173 . 1 1 23 23 GLY HA2 H 1 3.894 . . 1 . 226 . . 175 GLY HA2 . 26680 1 174 . 1 1 23 23 GLY C C 13 174.282 . . 1 . 143 . . 176 GLY C . 26680 1 175 . 1 1 23 23 GLY CA C 13 46.999 0.056 . 1 . 171 . . 177 GLY CA . 26680 1 176 . 1 1 23 23 GLY N N 15 107.427 0.046 . 1 . 55 . . 178 GLY N . 26680 1 177 . 1 1 24 24 SER H H 1 7.942 0.004 . 1 . 7 . . 179 SER H . 26680 1 178 . 1 1 24 24 SER HA H 1 4.443 0.003 . 1 . 227 . . 180 SER HA . 26680 1 179 . 1 1 24 24 SER HB2 H 1 4.028 . . 2 . 283 . . 181 SER HB2 . 26680 1 180 . 1 1 24 24 SER HB3 H 1 3.969 0.02 . 2 . 284 . . 182 SER HB3 . 26680 1 181 . 1 1 24 24 SER C C 13 173.965 . . 1 . 157 . . 183 SER C . 26680 1 182 . 1 1 24 24 SER CA C 13 60.064 0.046 . 1 . 144 . . 184 SER CA . 26680 1 183 . 1 1 24 24 SER CB C 13 64.426 0.063 . 1 . 158 . . 185 SER CB . 26680 1 184 . 1 1 24 24 SER N N 15 114.596 0.018 . 1 . 8 . . 186 SER N . 26680 1 185 . 1 1 25 25 ASN H H 1 8.115 0.003 . 1 . 33 . . 187 ASN H . 26680 1 186 . 1 1 25 25 ASN HA H 1 4.807 0.001 . 1 . 228 . . 188 ASN HA . 26680 1 187 . 1 1 25 25 ASN HB2 H 1 2.955 0.004 . 2 . 285 . . 189 ASN HB2 . 26680 1 188 . 1 1 25 25 ASN HB3 H 1 2.849 0.0 . 2 . 286 . . 190 ASN HB3 . 26680 1 189 . 1 1 25 25 ASN C C 13 174.785 . . 1 . 195 . . 191 ASN C . 26680 1 190 . 1 1 25 25 ASN CA C 13 54.526 0.04 . 1 . 109 . . 192 ASN CA . 26680 1 191 . 1 1 25 25 ASN CB C 13 39.401 0.003 . 1 . 287 . . 193 ASN CB . 26680 1 192 . 1 1 25 25 ASN N N 15 120.013 0.044 . 1 . 34 . . 194 ASN N . 26680 1 193 . 1 1 26 26 LYS H H 1 8.272 0.003 . 1 . 120 . . 195 LYS H . 26680 1 194 . 1 1 26 26 LYS HA H 1 4.147 0.004 . 1 . 229 . . 196 LYS HA . 26680 1 195 . 1 1 26 26 LYS HB2 H 1 1.913 0.015 . 1 . 256 . . 197 LYS HB2 . 26680 1 196 . 1 1 26 26 LYS C C 13 176.594 . . 1 . 137 . . 198 LYS C . 26680 1 197 . 1 1 26 26 LYS CA C 13 59.398 0.042 . 1 . 139 . . 199 LYS CA . 26680 1 198 . 1 1 26 26 LYS CB C 13 33.088 0.067 . 1 . 138 . . 200 LYS CB . 26680 1 199 . 1 1 26 26 LYS N N 15 120.887 0.035 . 1 . 121 . . 201 LYS N . 26680 1 200 . 1 1 27 27 GLY H H 1 8.369 0.003 . 1 . 1 . . 202 GLY H . 26680 1 201 . 1 1 27 27 GLY HA2 H 1 3.911 . . 2 . 230 . . 203 GLY HA2 . 26680 1 202 . 1 1 27 27 GLY HA3 H 1 3.871 . . 2 . 231 . . 204 GLY HA3 . 26680 1 203 . 1 1 27 27 GLY C C 13 174.529 . . 1 . 188 . . 205 GLY C . 26680 1 204 . 1 1 27 27 GLY CA C 13 47.218 0.051 . 1 . 140 . . 206 GLY CA . 26680 1 205 . 1 1 27 27 GLY N N 15 105.748 0.029 . 1 . 2 . . 207 GLY N . 26680 1 206 . 1 1 28 28 ALA H H 1 7.824 0.002 . 1 . 126 . . 208 ALA H . 26680 1 207 . 1 1 28 28 ALA HA H 1 4.255 0.004 . 1 . 232 . . 209 ALA HA . 26680 1 208 . 1 1 28 28 ALA HB1 H 1 1.497 . . 1 . 257 . . 210 ALA HB1 . 26680 1 209 . 1 1 28 28 ALA HB2 H 1 1.497 . . 1 . 257 . . 211 ALA HB2 . 26680 1 210 . 1 1 28 28 ALA HB3 H 1 1.497 . . 1 . 257 . . 212 ALA HB3 . 26680 1 211 . 1 1 28 28 ALA C C 13 178.134 . . 1 . 182 . . 213 ALA C . 26680 1 212 . 1 1 28 28 ALA CA C 13 54.993 0.055 . 1 . 100 . . 214 ALA CA . 26680 1 213 . 1 1 28 28 ALA CB C 13 19.132 0.049 . 1 . 181 . . 215 ALA CB . 26680 1 214 . 1 1 28 28 ALA N N 15 123.081 0.02 . 1 . 39 . . 216 ALA N . 26680 1 215 . 1 1 29 29 ILE H H 1 7.723 0.003 . 1 . 79 . . 217 ILE H . 26680 1 216 . 1 1 29 29 ILE HA H 1 3.939 . . 1 . 241 . . 218 ILE HA . 26680 1 217 . 1 1 29 29 ILE HB H 1 2.007 0.001 . 1 . 258 . . 219 ILE HB . 26680 1 218 . 1 1 29 29 ILE C C 13 176.530 . . 1 . 162 . . 220 ILE C . 26680 1 219 . 1 1 29 29 ILE CA C 13 64.354 0.07 . 1 . 99 . . 221 ILE CA . 26680 1 220 . 1 1 29 29 ILE CB C 13 38.908 0.056 . 1 . 161 . . 222 ILE CB . 26680 1 221 . 1 1 29 29 ILE N N 15 117.201 0.019 . 1 . 80 . . 223 ILE N . 26680 1 222 . 1 1 30 30 ILE H H 1 7.970 0.002 . 1 . 40 . . 224 ILE H . 26680 1 223 . 1 1 30 30 ILE HA H 1 3.888 . . 1 . 240 . . 225 ILE HA . 26680 1 224 . 1 1 30 30 ILE HB H 1 1.934 0.003 . 1 . 260 . . 226 ILE HB . 26680 1 225 . 1 1 30 30 ILE C C 13 177.094 . . 1 . 178 . . 227 ILE C . 26680 1 226 . 1 1 30 30 ILE CA C 13 64.934 0.067 . 1 . 119 . . 228 ILE CA . 26680 1 227 . 1 1 30 30 ILE CB C 13 38.476 . . 1 . 288 . . 229 ILE CB . 26680 1 228 . 1 1 30 30 ILE N N 15 120.444 0.049 . 1 . 41 . . 230 ILE N . 26680 1 229 . 1 1 31 31 GLY H H 1 8.037 0.002 . 1 . 75 . . 231 GLY H . 26680 1 230 . 1 1 31 31 GLY HA2 H 1 3.834 . . 1 . 233 . . 232 GLY HA2 . 26680 1 231 . 1 1 31 31 GLY C C 13 175.133 . . 1 . 179 . . 233 GLY C . 26680 1 232 . 1 1 31 31 GLY CA C 13 47.693 0.041 . 1 . 113 . . 234 GLY CA . 26680 1 233 . 1 1 31 31 GLY N N 15 106.279 0.075 . 1 . 76 . . 235 GLY N . 26680 1 234 . 1 1 32 32 LEU H H 1 7.908 0.004 . 1 . 77 . . 236 LEU H . 26680 1 235 . 1 1 32 32 LEU HA H 1 4.265 0.003 . 1 . 234 . . 237 LEU HA . 26680 1 236 . 1 1 32 32 LEU HB2 H 1 1.945 . . 2 . 289 . . 238 LEU HB2 . 26680 1 237 . 1 1 32 32 LEU HB3 H 1 1.605 0.005 . 2 . 290 . . 239 LEU HB3 . 26680 1 238 . 1 1 32 32 LEU C C 13 178.064 . . 1 . 198 . . 240 LEU C . 26680 1 239 . 1 1 32 32 LEU CA C 13 57.954 0.064 . 1 . 180 . . 241 LEU CA . 26680 1 240 . 1 1 32 32 LEU CB C 13 43.013 . . 1 . 291 . . 242 LEU CB . 26680 1 241 . 1 1 32 32 LEU N N 15 121.251 0.014 . 1 . 78 . . 243 LEU N . 26680 1 242 . 1 1 33 33 MET H H 1 8.219 0.003 . 1 . 189 . . 244 MET H . 26680 1 243 . 1 1 33 33 MET C C 13 177.767 . . 1 . 196 . . 245 MET C . 26680 1 244 . 1 1 33 33 MET CA C 13 58.788 0.06 . 1 . 197 . . 246 MET CA . 26680 1 245 . 1 1 33 33 MET N N 15 118.901 0.042 . 1 . 190 . . 247 MET N . 26680 1 246 . 1 1 34 34 VAL H H 1 8.503 0.002 . 1 . 17 . . 248 VAL H . 26680 1 247 . 1 1 34 34 VAL HA H 1 4.034 0.003 . 1 . 292 . . 249 VAL HA . 26680 1 248 . 1 1 34 34 VAL HB H 1 2.222 0.003 . 1 . 293 . . 250 VAL HB . 26680 1 249 . 1 1 34 34 VAL C C 13 176.805 . . 1 . 174 . . 251 VAL C . 26680 1 250 . 1 1 34 34 VAL CA C 13 65.029 0.099 . 1 . 148 . . 252 VAL CA . 26680 1 251 . 1 1 34 34 VAL CB C 13 32.914 0.044 . 1 . 201 . . 253 VAL CB . 26680 1 252 . 1 1 34 34 VAL N N 15 117.790 0.167 . 1 . 211 . . 254 VAL N . 26680 1 253 . 1 1 35 35 GLY H H 1 8.092 0.003 . 1 . 210 . . 255 GLY H . 26680 1 254 . 1 1 35 35 GLY HA2 H 1 4.039 . . 2 . 235 . . 256 GLY HA2 . 26680 1 255 . 1 1 35 35 GLY HA3 H 1 3.922 . . 2 . 245 . . 257 GLY HA3 . 26680 1 256 . 1 1 35 35 GLY C C 13 173.997 . . 1 . 92 . . 258 GLY C . 26680 1 257 . 1 1 35 35 GLY CA C 13 46.600 0.062 . 1 . 91 . . 259 GLY CA . 26680 1 258 . 1 1 35 35 GLY N N 15 107.670 0.03 . 1 . 69 . . 260 GLY N . 26680 1 259 . 1 1 36 36 GLY H H 1 8.000 0.002 . 1 . 65 . . 261 GLY H . 26680 1 260 . 1 1 36 36 GLY HA2 H 1 3.969 . . 2 . 236 . . 262 GLY HA2 . 26680 1 261 . 1 1 36 36 GLY HA3 H 1 4.015 . . 2 . 246 . . 263 GLY HA3 . 26680 1 262 . 1 1 36 36 GLY C C 13 173.142 . . 1 . 187 . . 264 GLY C . 26680 1 263 . 1 1 36 36 GLY CA C 13 46.435 0.043 . 1 . 186 . . 265 GLY CA . 26680 1 264 . 1 1 36 36 GLY N N 15 107.196 0.015 . 1 . 66 . . 266 GLY N . 26680 1 265 . 1 1 37 37 VAL H H 1 7.834 0.003 . 1 . 85 . . 267 VAL H . 26680 1 266 . 1 1 37 37 VAL HA H 1 4.107 0.002 . 1 . 294 . . 268 VAL HA . 26680 1 267 . 1 1 37 37 VAL HB H 1 2.108 0.002 . 1 . 295 . . 269 VAL HB . 26680 1 268 . 1 1 37 37 VAL C C 13 174.868 . . 1 . 199 . . 270 VAL C . 26680 1 269 . 1 1 37 37 VAL CA C 13 63.683 0.057 . 1 . 110 . . 271 VAL CA . 26680 1 270 . 1 1 37 37 VAL CB C 13 33.701 0.088 . 1 . 200 . . 272 VAL CB . 26680 1 271 . 1 1 37 37 VAL N N 15 118.800 0.009 . 1 . 86 . . 273 VAL N . 26680 1 272 . 1 1 38 38 VAL H H 1 7.856 0.004 . 1 . 23 . . 274 VAL H . 26680 1 273 . 1 1 38 38 VAL HA H 1 4.139 0.002 . 1 . 237 . . 275 VAL HA . 26680 1 274 . 1 1 38 38 VAL HB H 1 2.048 0.001 . 1 . 296 . . 276 VAL HB . 26680 1 275 . 1 1 38 38 VAL C C 13 174.684 . . 1 . 130 . . 277 VAL C . 26680 1 276 . 1 1 38 38 VAL CA C 13 63.343 0.071 . 1 . 114 . . 278 VAL CA . 26680 1 277 . 1 1 38 38 VAL CB C 13 33.613 0.025 . 1 . 131 . . 279 VAL CB . 26680 1 278 . 1 1 38 38 VAL N N 15 121.857 0.071 . 1 . 24 . . 280 VAL N . 26680 1 279 . 1 1 39 39 ILE H H 1 7.945 0.005 . 1 . 50 . . 281 ILE H . 26680 1 280 . 1 1 39 39 ILE HA H 1 4.237 0.002 . 1 . 297 . . 282 ILE HA . 26680 1 281 . 1 1 39 39 ILE HB H 1 1.903 0.001 . 1 . 298 . . 283 ILE HB . 26680 1 282 . 1 1 39 39 ILE C C 13 174.281 . . 1 . 127 . . 284 ILE C . 26680 1 283 . 1 1 39 39 ILE CA C 13 61.589 0.058 . 1 . 103 . . 285 ILE CA . 26680 1 284 . 1 1 39 39 ILE CB C 13 39.571 0.007 . 1 . 128 . . 286 ILE CB . 26680 1 285 . 1 1 39 39 ILE N N 15 122.993 0.043 . 1 . 51 . . 287 ILE N . 26680 1 286 . 1 1 40 40 ALA H H 1 7.940 0.01 . 1 . 9 . . 288 ALA H . 26680 1 287 . 1 1 40 40 ALA HA H 1 4.362 0.003 . 1 . 238 . . 289 ALA HA . 26680 1 288 . 1 1 40 40 ALA HB1 H 1 1.426 0.001 . 1 . 313 . . 290 ALA HB1 . 26680 1 289 . 1 1 40 40 ALA HB2 H 1 1.426 0.001 . 1 . 313 . . 291 ALA HB2 . 26680 1 290 . 1 1 40 40 ALA HB3 H 1 1.426 0.001 . 1 . 313 . . 292 ALA HB3 . 26680 1 291 . 1 1 40 40 ALA CA C 13 52.360 0.096 . 1 . 129 . . 293 ALA CA . 26680 1 292 . 1 1 40 40 ALA CB C 13 19.690 . . 1 . 314 . . 294 ALA CB . 26680 1 293 . 1 1 40 40 ALA N N 15 127.438 0.068 . 1 . 10 . . 295 ALA N . 26680 1 stop_ save_