data_50467 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50467 _Entry.Title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for Relaxed State of S65-phosphorylated NEDD8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-12 _Entry.Accession_date 2020-09-12 _Entry.Last_release_date 2020-09-14 _Entry.Original_release_date 2020-09-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Katrin Stuber . . . . 50467 2 Tobias Schneider . . . . 50467 3 Jill Werner . . . . 50467 4 Michael Kovermann . . . . 50467 5 Andreas Marx . . . . 50467 6 Martin Scheffner . . . . 50467 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50467 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 131 50467 '15N chemical shifts' 63 50467 '1H chemical shifts' 63 50467 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-12-09 2020-09-12 update BMRB 'update entry citation' 50467 1 . . 2021-08-24 2020-09-12 original author 'original release' 50467 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50466 NEDD8 50467 BMRB 50468 'Retracted State of S65-phosphorylated NEDD8' 50467 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50467 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34642328 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and functional consequences of NEDD8 phosphorylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 5939 _Citation.Page_last 5939 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Katrin Stuber . . . . 50467 1 2 Tobias Schneider . . . . 50467 1 3 Jill Werner . . . . 50467 1 4 Michael Kovermann . . . . 50467 1 5 Andreas Marx . . . . 50467 1 6 Martin Scheffner . . . . 50467 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50467 _Assembly.ID 1 _Assembly.Name pNEDD8 _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pNEDD8 1 $entity_1 . . yes native yes no . . . 50467 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50467 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLIKVKTLTGKEIEIDIEPT DKVERIKERVEEKEGIPPQQ QRLIYSGKQMNDEKTAADYK ILGGXVLHLVLALRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Protein is phosphorylated on the side chain of S65 and exists in conformational equilibrium between a relaxed and a retracted state. ; _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 . MET . 50467 1 2 . LEU . 50467 1 3 . ILE . 50467 1 4 . LYS . 50467 1 5 . VAL . 50467 1 6 . LYS . 50467 1 7 . THR . 50467 1 8 . LEU . 50467 1 9 . THR . 50467 1 10 . GLY . 50467 1 11 . LYS . 50467 1 12 . GLU . 50467 1 13 . ILE . 50467 1 14 . GLU . 50467 1 15 . ILE . 50467 1 16 . ASP . 50467 1 17 . ILE . 50467 1 18 . GLU . 50467 1 19 . PRO . 50467 1 20 . THR . 50467 1 21 . ASP . 50467 1 22 . LYS . 50467 1 23 . VAL . 50467 1 24 . GLU . 50467 1 25 . ARG . 50467 1 26 . ILE . 50467 1 27 . LYS . 50467 1 28 . GLU . 50467 1 29 . ARG . 50467 1 30 . VAL . 50467 1 31 . GLU . 50467 1 32 . GLU . 50467 1 33 . LYS . 50467 1 34 . GLU . 50467 1 35 . GLY . 50467 1 36 . ILE . 50467 1 37 . PRO . 50467 1 38 . PRO . 50467 1 39 . GLN . 50467 1 40 . GLN . 50467 1 41 . GLN . 50467 1 42 . ARG . 50467 1 43 . LEU . 50467 1 44 . ILE . 50467 1 45 . TYR . 50467 1 46 . SER . 50467 1 47 . GLY . 50467 1 48 . LYS . 50467 1 49 . GLN . 50467 1 50 . MET . 50467 1 51 . ASN . 50467 1 52 . ASP . 50467 1 53 . GLU . 50467 1 54 . LYS . 50467 1 55 . THR . 50467 1 56 . ALA . 50467 1 57 . ALA . 50467 1 58 . ASP . 50467 1 59 . TYR . 50467 1 60 . LYS . 50467 1 61 . ILE . 50467 1 62 . LEU . 50467 1 63 . GLY . 50467 1 64 . GLY . 50467 1 65 . SEP . 50467 1 66 . VAL . 50467 1 67 . LEU . 50467 1 68 . HIS . 50467 1 69 . LEU . 50467 1 70 . VAL . 50467 1 71 . LEU . 50467 1 72 . ALA . 50467 1 73 . LEU . 50467 1 74 . ARG . 50467 1 75 . GLY . 50467 1 76 . GLY . 50467 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 . MET 1 1 50467 1 . LEU 2 2 50467 1 . ILE 3 3 50467 1 . LYS 4 4 50467 1 . VAL 5 5 50467 1 . LYS 6 6 50467 1 . THR 7 7 50467 1 . LEU 8 8 50467 1 . THR 9 9 50467 1 . GLY 10 10 50467 1 . LYS 11 11 50467 1 . GLU 12 12 50467 1 . ILE 13 13 50467 1 . GLU 14 14 50467 1 . ILE 15 15 50467 1 . ASP 16 16 50467 1 . ILE 17 17 50467 1 . GLU 18 18 50467 1 . PRO 19 19 50467 1 . THR 20 20 50467 1 . ASP 21 21 50467 1 . LYS 22 22 50467 1 . VAL 23 23 50467 1 . GLU 24 24 50467 1 . ARG 25 25 50467 1 . ILE 26 26 50467 1 . LYS 27 27 50467 1 . GLU 28 28 50467 1 . ARG 29 29 50467 1 . VAL 30 30 50467 1 . GLU 31 31 50467 1 . GLU 32 32 50467 1 . LYS 33 33 50467 1 . GLU 34 34 50467 1 . GLY 35 35 50467 1 . ILE 36 36 50467 1 . PRO 37 37 50467 1 . PRO 38 38 50467 1 . GLN 39 39 50467 1 . GLN 40 40 50467 1 . GLN 41 41 50467 1 . ARG 42 42 50467 1 . LEU 43 43 50467 1 . ILE 44 44 50467 1 . TYR 45 45 50467 1 . SER 46 46 50467 1 . GLY 47 47 50467 1 . LYS 48 48 50467 1 . GLN 49 49 50467 1 . MET 50 50 50467 1 . ASN 51 51 50467 1 . ASP 52 52 50467 1 . GLU 53 53 50467 1 . LYS 54 54 50467 1 . THR 55 55 50467 1 . ALA 56 56 50467 1 . ALA 57 57 50467 1 . ASP 58 58 50467 1 . TYR 59 59 50467 1 . LYS 60 60 50467 1 . ILE 61 61 50467 1 . LEU 62 62 50467 1 . GLY 63 63 50467 1 . GLY 64 64 50467 1 . SEP 65 65 50467 1 . VAL 66 66 50467 1 . LEU 67 67 50467 1 . HIS 68 68 50467 1 . LEU 69 69 50467 1 . VAL 70 70 50467 1 . LEU 71 71 50467 1 . ALA 72 72 50467 1 . LEU 73 73 50467 1 . ARG 74 74 50467 1 . GLY 75 75 50467 1 . GLY 76 76 50467 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50467 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50467 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50467 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli B834(DE3) . . plasmid . . 'pKS NEDD8 S65TAG-His6' . . . 50467 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 50467 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 50467 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50467 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50467 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 50467 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 50467 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 50467 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 50467 SEP 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)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50467 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 50467 SEP 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 . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 50467 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 50467 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 50467 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 50467 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 50467 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 50467 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 50467 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 50467 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 50467 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 50467 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 50467 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 50467 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 50467 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 50467 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 50467 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 50467 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 50467 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 50467 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 50467 SEP 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 . 50467 SEP 2 . SING N H no N 2 . 50467 SEP 3 . SING N H2 no N 3 . 50467 SEP 4 . SING CA CB no N 4 . 50467 SEP 5 . SING CA C no N 5 . 50467 SEP 6 . SING CA HA no N 6 . 50467 SEP 7 . SING CB OG no N 7 . 50467 SEP 8 . SING CB HB2 no N 8 . 50467 SEP 9 . SING CB HB3 no N 9 . 50467 SEP 10 . SING OG P no N 10 . 50467 SEP 11 . DOUB C O no N 11 . 50467 SEP 12 . SING C OXT no N 12 . 50467 SEP 13 . SING OXT HXT no N 13 . 50467 SEP 14 . DOUB P O1P no N 14 . 50467 SEP 15 . SING P O2P no N 15 . 50467 SEP 16 . SING P O3P no N 16 . 50467 SEP 17 . SING O2P HOP2 no N 17 . 50467 SEP 18 . SING O3P HOP3 no N 18 . 50467 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50467 _Sample.ID 1 _Sample.Name 'pNEDD8 sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _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 pNEDD8 [U-15N] . . 1 $entity_1 . . 80 . . uM . . . . 50467 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50467 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50467 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50467 _Sample.ID 2 _Sample.Name 'pNEDD8 sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _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 pNEDD8 '[U-13C; U-15N]' . . 1 $entity_1 . . 320 . . uM . . . . 50467 2 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50467 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50467 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50467 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'assignment of chemical shifts' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 50467 1 temperature 298 . K 50467 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50467 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50467 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50467 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50467 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50467 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50467 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50467 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name klaus800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50467 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50467 1 2 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50467 1 3 '3D TROSY-HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50467 1 4 '3D TROSY-HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50467 1 5 '3D TROSY-HN(CO)CACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50467 1 6 '3D TROSY-HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50467 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50467 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'assignment of chemical shifts' _Chem_shift_reference.Details ; Backbone 1H and 15N chemical shift assignments refer to 2D 1H-15N HSQC experiment on sample 1 and backbone 13C chemical shift assignments refer to TROSY-based triple resonance experiments on sample 2. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50467 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50467 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone 1H, 13C and 15N Chemical Shift Assignments for Relaxed State of S65-phosphorylated NEDD8' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50467 1 2 '2D 1H-15N TROSY-HSQC' . . . 50467 1 3 '3D TROSY-HNCA' . . . 50467 1 4 '3D TROSY-HNCO' . . . 50467 1 5 '3D TROSY-HN(CO)CACB' . . . 50467 1 6 '3D TROSY-HNCACB' . . . 50467 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 50467 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LEU H H 1 8.69129 . . 1 . . . . . 2 LEU H . 50467 1 2 . 1 . 1 2 2 LEU C C 13 174.06378 . . 1 . . . . . 2 LEU C . 50467 1 3 . 1 . 1 2 2 LEU CA C 13 52.22387 . . 1 . . . . . 2 LEU CA . 50467 1 4 . 1 . 1 2 2 LEU N N 15 127.87766 . . 1 . . . . . 2 LEU N . 50467 1 5 . 1 . 1 3 3 ILE H H 1 8.95822 . . 1 . . . . . 3 ILE H . 50467 1 6 . 1 . 1 3 3 ILE C C 13 170.93890 . . 1 . . . . . 3 ILE C . 50467 1 7 . 1 . 1 3 3 ILE CA C 13 56.59870 . . 1 . . . . . 3 ILE CA . 50467 1 8 . 1 . 1 3 3 ILE N N 15 120.58263 . . 1 . . . . . 3 ILE N . 50467 1 9 . 1 . 1 4 4 LYS H H 1 8.33539 . . 1 . . . . . 4 LYS H . 50467 1 10 . 1 . 1 4 4 LYS C C 13 172.30619 . . 1 . . . . . 4 LYS C . 50467 1 11 . 1 . 1 4 4 LYS CA C 13 51.54010 . . 1 . . . . . 4 LYS CA . 50467 1 12 . 1 . 1 4 4 LYS N N 15 119.52792 . . 1 . . . . . 4 LYS N . 50467 1 13 . 1 . 1 5 5 VAL H H 1 8.88197 . . 1 . . . . . 5 VAL H . 50467 1 14 . 1 . 1 5 5 VAL C C 13 172.11057 . . 1 . . . . . 5 VAL C . 50467 1 15 . 1 . 1 5 5 VAL CA C 13 57.69232 . . 1 . . . . . 5 VAL CA . 50467 1 16 . 1 . 1 5 5 VAL N N 15 121.63741 . . 1 . . . . . 5 VAL N . 50467 1 17 . 1 . 1 6 6 LYS H H 1 8.99635 . . 1 . . . . . 6 LYS H . 50467 1 18 . 1 . 1 6 6 LYS C C 13 174.06395 . . 1 . . . . . 6 LYS C . 50467 1 19 . 1 . 1 6 6 LYS CA C 13 52.08702 . . 1 . . . . . 6 LYS CA . 50467 1 20 . 1 . 1 6 6 LYS N N 15 128.14137 . . 1 . . . . . 6 LYS N . 50467 1 21 . 1 . 1 7 7 THR H H 1 8.74214 . . 1 . . . . . 7 THR H . 50467 1 22 . 1 . 1 7 7 THR C C 13 174.25904 . . 1 . . . . . 7 THR C . 50467 1 23 . 1 . 1 7 7 THR CA C 13 58.10278 . . 1 . . . . . 7 THR CA . 50467 1 24 . 1 . 1 7 7 THR N N 15 116.80342 . . 1 . . . . . 7 THR N . 50467 1 25 . 1 . 1 8 8 LEU H H 1 8.99636 . . 1 . . . . . 8 LEU H . 50467 1 26 . 1 . 1 8 8 LEU CA C 13 54.95810 . . 1 . . . . . 8 LEU CA . 50467 1 27 . 1 . 1 8 8 LEU N N 15 121.02219 . . 1 . . . . . 8 LEU N . 50467 1 28 . 1 . 1 9 9 THR C C 13 172.89192 . . 1 . . . . . 9 THR C . 50467 1 29 . 1 . 1 9 9 THR CA C 13 58.78620 . . 1 . . . . . 9 THR CA . 50467 1 30 . 1 . 1 10 10 GLY H H 1 7.83967 . . 1 . . . . . 10 GLY H . 50467 1 31 . 1 . 1 10 10 GLY C C 13 171.13404 . . 1 . . . . . 10 GLY C . 50467 1 32 . 1 . 1 10 10 GLY CA C 13 42.51654 . . 1 . . . . . 10 GLY CA . 50467 1 33 . 1 . 1 10 10 GLY N N 15 109.77220 . . 1 . . . . . 10 GLY N . 50467 1 34 . 1 . 1 11 11 LYS H H 1 7.12786 . . 1 . . . . . 11 LYS H . 50467 1 35 . 1 . 1 11 11 LYS C C 13 172.50054 . . 1 . . . . . 11 LYS C . 50467 1 36 . 1 . 1 11 11 LYS CA C 13 53.86425 . . 1 . . . . . 11 LYS CA . 50467 1 37 . 1 . 1 11 11 LYS N N 15 121.98885 . . 1 . . . . . 11 LYS N . 50467 1 38 . 1 . 1 12 12 GLU H H 1 8.53877 . . 1 . . . . . 12 GLU H . 50467 1 39 . 1 . 1 12 12 GLU C C 13 173.08747 . . 1 . . . . . 12 GLU C . 50467 1 40 . 1 . 1 12 12 GLU CA C 13 52.49705 . . 1 . . . . . 12 GLU CA . 50467 1 41 . 1 . 1 12 12 GLU N N 15 124.27414 . . 1 . . . . . 12 GLU N . 50467 1 42 . 1 . 1 13 13 ILE H H 1 9.13619 . . 1 . . . . . 13 ILE H . 50467 1 43 . 1 . 1 13 13 ILE C C 13 171.91543 . . 1 . . . . . 13 ILE C . 50467 1 44 . 1 . 1 13 13 ILE CA C 13 57.28211 . . 1 . . . . . 13 ILE CA . 50467 1 45 . 1 . 1 13 13 ILE N N 15 124.01044 . . 1 . . . . . 13 ILE N . 50467 1 46 . 1 . 1 14 14 GLU H H 1 8.55149 . . 1 . . . . . 14 GLU H . 50467 1 47 . 1 . 1 14 14 GLU C C 13 173.08730 . . 1 . . . . . 14 GLU C . 50467 1 48 . 1 . 1 14 14 GLU CA C 13 52.90714 . . 1 . . . . . 14 GLU CA . 50467 1 49 . 1 . 1 14 14 GLU N N 15 125.41665 . . 1 . . . . . 14 GLU N . 50467 1 50 . 1 . 1 15 15 ILE H H 1 8.61504 . . 1 . . . . . 15 ILE H . 50467 1 51 . 1 . 1 15 15 ILE C C 13 169.96217 . . 1 . . . . . 15 ILE C . 50467 1 52 . 1 . 1 15 15 ILE CA C 13 56.18850 . . 1 . . . . . 15 ILE CA . 50467 1 53 . 1 . 1 15 15 ILE N N 15 121.19791 . . 1 . . . . . 15 ILE N . 50467 1 54 . 1 . 1 16 16 ASP H H 1 8.23371 . . 1 . . . . . 16 ASP H . 50467 1 55 . 1 . 1 16 16 ASP C C 13 173.08726 . . 1 . . . . . 16 ASP C . 50467 1 56 . 1 . 1 16 16 ASP CA C 13 50.30959 . . 1 . . . . . 16 ASP CA . 50467 1 57 . 1 . 1 16 16 ASP N N 15 124.71357 . . 1 . . . . . 16 ASP N . 50467 1 58 . 1 . 1 17 17 ILE H H 1 8.66588 . . 1 . . . . . 17 ILE H . 50467 1 59 . 1 . 1 17 17 ILE C C 13 172.11067 . . 1 . . . . . 17 ILE C . 50467 1 60 . 1 . 1 17 17 ILE CA C 13 55.91517 . . 1 . . . . . 17 ILE CA . 50467 1 61 . 1 . 1 17 17 ILE N N 15 118.12170 . . 1 . . . . . 17 ILE N . 50467 1 62 . 1 . 1 18 18 GLU H H 1 8.56419 . . 1 . . . . . 18 GLU H . 50467 1 63 . 1 . 1 18 18 GLU CA C 13 50.17293 . . 1 . . . . . 18 GLU CA . 50467 1 64 . 1 . 1 18 18 GLU N N 15 121.11010 . . 1 . . . . . 18 GLU N . 50467 1 65 . 1 . 1 19 19 PRO C C 13 172.89194 . . 1 . . . . . 19 PRO C . 50467 1 66 . 1 . 1 19 19 PRO CA C 13 62.47780 . . 1 . . . . . 19 PRO CA . 50467 1 67 . 1 . 1 20 20 THR H H 1 6.67028 . . 1 . . . . . 20 THR H . 50467 1 68 . 1 . 1 20 20 THR C C 13 172.11054 . . 1 . . . . . 20 THR C . 50467 1 69 . 1 . 1 20 20 THR CA C 13 57.96582 . . 1 . . . . . 20 THR CA . 50467 1 70 . 1 . 1 20 20 THR N N 15 98.43426 . . 1 . . . . . 20 THR N . 50467 1 71 . 1 . 1 21 21 ASP C C 13 173.47806 . . 1 . . . . . 21 ASP C . 50467 1 72 . 1 . 1 21 21 ASP CA C 13 52.49717 . . 1 . . . . . 21 ASP CA . 50467 1 73 . 1 . 1 22 22 LYS H H 1 8.48792 . . 1 . . . . . 22 LYS H . 50467 1 74 . 1 . 1 22 22 LYS C C 13 176.01701 . . 1 . . . . . 22 LYS C . 50467 1 75 . 1 . 1 22 22 LYS CA C 13 53.18086 . . 1 . . . . . 22 LYS CA . 50467 1 76 . 1 . 1 22 22 LYS N N 15 119.35220 . . 1 . . . . . 22 LYS N . 50467 1 77 . 1 . 1 23 23 VAL H H 1 9.14889 . . 1 . . . . . 23 VAL H . 50467 1 78 . 1 . 1 23 23 VAL C C 13 175.62637 . . 1 . . . . . 23 VAL C . 50467 1 79 . 1 . 1 23 23 VAL CA C 13 64.25494 . . 1 . . . . . 23 VAL CA . 50467 1 80 . 1 . 1 23 23 VAL N N 15 125.50463 . . 1 . . . . . 23 VAL N . 50467 1 81 . 1 . 1 24 24 GLU H H 1 8.46250 . . 1 . . . . . 24 GLU H . 50467 1 82 . 1 . 1 24 24 GLU C C 13 175.04038 . . 1 . . . . . 24 GLU C . 50467 1 83 . 1 . 1 24 24 GLU CA C 13 57.00893 . . 1 . . . . . 24 GLU CA . 50467 1 84 . 1 . 1 24 24 GLU N N 15 117.94587 . . 1 . . . . . 24 GLU N . 50467 1 85 . 1 . 1 25 25 ARG H H 1 7.39480 . . 1 . . . . . 25 ARG H . 50467 1 86 . 1 . 1 25 25 ARG C C 13 176.21239 . . 1 . . . . . 25 ARG C . 50467 1 87 . 1 . 1 25 25 ARG CA C 13 54.82138 . . 1 . . . . . 25 ARG CA . 50467 1 88 . 1 . 1 25 25 ARG N N 15 119.17648 . . 1 . . . . . 25 ARG N . 50467 1 89 . 1 . 1 26 26 ILE H H 1 7.78883 . . 1 . . . . . 26 ILE H . 50467 1 90 . 1 . 1 26 26 ILE C C 13 175.43101 . . 1 . . . . . 26 ILE C . 50467 1 91 . 1 . 1 26 26 ILE CA C 13 63.98152 . . 1 . . . . . 26 ILE CA . 50467 1 92 . 1 . 1 26 26 ILE N N 15 120.49485 . . 1 . . . . . 26 ILE N . 50467 1 93 . 1 . 1 27 27 LYS H H 1 7.62359 . . 1 . . . . . 27 LYS H . 50467 1 94 . 1 . 1 27 27 LYS C C 13 177.77477 . . 1 . . . . . 27 LYS C . 50467 1 95 . 1 . 1 27 27 LYS CA C 13 56.46204 . . 1 . . . . . 27 LYS CA . 50467 1 96 . 1 . 1 27 27 LYS N N 15 116.62758 . . 1 . . . . . 27 LYS N . 50467 1 97 . 1 . 1 28 28 GLU H H 1 7.59818 . . 1 . . . . . 28 GLU H . 50467 1 98 . 1 . 1 28 28 GLU C C 13 176.79833 . . 1 . . . . . 28 GLU C . 50467 1 99 . 1 . 1 28 28 GLU CA C 13 57.00885 . . 1 . . . . . 28 GLU CA . 50467 1 100 . 1 . 1 28 28 GLU N N 15 120.75842 . . 1 . . . . . 28 GLU N . 50467 1 101 . 1 . 1 29 29 ARG H H 1 8.04304 . . 1 . . . . . 29 ARG H . 50467 1 102 . 1 . 1 29 29 ARG C C 13 177.18895 . . 1 . . . . . 29 ARG C . 50467 1 103 . 1 . 1 29 29 ARG CA C 13 55.77835 . . 1 . . . . . 29 ARG CA . 50467 1 104 . 1 . 1 29 29 ARG N N 15 120.23106 . . 1 . . . . . 29 ARG N . 50467 1 105 . 1 . 1 30 30 VAL H H 1 8.28455 . . 1 . . . . . 30 VAL H . 50467 1 106 . 1 . 1 30 30 VAL C C 13 175.43119 . . 1 . . . . . 30 VAL C . 50467 1 107 . 1 . 1 30 30 VAL CA C 13 64.39172 . . 1 . . . . . 30 VAL CA . 50467 1 108 . 1 . 1 30 30 VAL N N 15 121.28591 . . 1 . . . . . 30 VAL N . 50467 1 109 . 1 . 1 31 31 GLU H H 1 8.38624 . . 1 . . . . . 31 GLU H . 50467 1 110 . 1 . 1 31 31 GLU C C 13 176.40758 . . 1 . . . . . 31 GLU C . 50467 1 111 . 1 . 1 31 31 GLU CA C 13 57.55552 . . 1 . . . . . 31 GLU CA . 50467 1 112 . 1 . 1 31 31 GLU N N 15 123.04365 . . 1 . . . . . 31 GLU N . 50467 1 113 . 1 . 1 32 32 GLU H H 1 7.83967 . . 1 . . . . . 32 GLU H . 50467 1 114 . 1 . 1 32 32 GLU C C 13 175.23581 . . 1 . . . . . 32 GLU C . 50467 1 115 . 1 . 1 32 32 GLU CA C 13 56.59871 . . 1 . . . . . 32 GLU CA . 50467 1 116 . 1 . 1 32 32 GLU N N 15 119.17646 . . 1 . . . . . 32 GLU N . 50467 1 117 . 1 . 1 33 33 LYS H H 1 7.19143 . . 1 . . . . . 33 LYS H . 50467 1 118 . 1 . 1 33 33 LYS C C 13 175.04054 . . 1 . . . . . 33 LYS C . 50467 1 119 . 1 . 1 33 33 LYS CA C 13 55.09490 . . 1 . . . . . 33 LYS CA . 50467 1 120 . 1 . 1 33 33 LYS N N 15 114.95769 . . 1 . . . . . 33 LYS N . 50467 1 121 . 1 . 1 34 34 GLU H H 1 8.57691 . . 1 . . . . . 34 GLU H . 50467 1 122 . 1 . 1 34 34 GLU C C 13 175.23588 . . 1 . . . . . 34 GLU C . 50467 1 123 . 1 . 1 34 34 GLU CA C 13 52.77048 . . 1 . . . . . 34 GLU CA . 50467 1 124 . 1 . 1 34 34 GLU N N 15 115.22133 . . 1 . . . . . 34 GLU N . 50467 1 125 . 1 . 1 35 35 GLY H H 1 8.56419 . . 1 . . . . . 35 GLY H . 50467 1 126 . 1 . 1 35 35 GLY C C 13 170.93876 . . 1 . . . . . 35 GLY C . 50467 1 127 . 1 . 1 35 35 GLY CA C 13 43.33680 . . 1 . . . . . 35 GLY CA . 50467 1 128 . 1 . 1 35 35 GLY N N 15 108.89322 . . 1 . . . . . 35 GLY N . 50467 1 129 . 1 . 1 36 36 ILE H H 1 6.06015 . . 1 . . . . . 36 ILE H . 50467 1 130 . 1 . 1 36 36 ILE CA C 13 54.95807 . . 1 . . . . . 36 ILE CA . 50467 1 131 . 1 . 1 36 36 ILE N N 15 120.23119 . . 1 . . . . . 36 ILE N . 50467 1 132 . 1 . 1 38 38 PRO C C 13 175.82181 . . 1 . . . . . 38 PRO C . 50467 1 133 . 1 . 1 38 38 PRO CA C 13 63.43490 . . 1 . . . . . 38 PRO CA . 50467 1 134 . 1 . 1 39 39 GLN H H 1 8.80569 . . 1 . . . . . 39 GLN H . 50467 1 135 . 1 . 1 39 39 GLN C C 13 174.25927 . . 1 . . . . . 39 GLN C . 50467 1 136 . 1 . 1 39 39 GLN CA C 13 55.77842 . . 1 . . . . . 39 GLN CA . 50467 1 137 . 1 . 1 39 39 GLN N N 15 114.43040 . . 1 . . . . . 39 GLN N . 50467 1 138 . 1 . 1 40 40 GLN H H 1 7.83968 . . 1 . . . . . 40 GLN H . 50467 1 139 . 1 . 1 40 40 GLN C C 13 172.50105 . . 1 . . . . . 40 GLN C . 50467 1 140 . 1 . 1 40 40 GLN CA C 13 53.04388 . . 1 . . . . . 40 GLN CA . 50467 1 141 . 1 . 1 40 40 GLN N N 15 116.36404 . . 1 . . . . . 40 GLN N . 50467 1 142 . 1 . 1 41 41 GLN H H 1 7.52191 . . 1 . . . . . 41 GLN H . 50467 1 143 . 1 . 1 41 41 GLN C C 13 173.67330 . . 1 . . . . . 41 GLN C . 50467 1 144 . 1 . 1 41 41 GLN CA C 13 53.86438 . . 1 . . . . . 41 GLN CA . 50467 1 145 . 1 . 1 41 41 GLN N N 15 118.12177 . . 1 . . . . . 41 GLN N . 50467 1 146 . 1 . 1 42 42 ARG H H 1 8.53877 . . 1 . . . . . 42 ARG H . 50467 1 147 . 1 . 1 42 42 ARG C C 13 171.32964 . . 1 . . . . . 42 ARG C . 50467 1 148 . 1 . 1 42 42 ARG CA C 13 52.08667 . . 1 . . . . . 42 ARG CA . 50467 1 149 . 1 . 1 42 42 ARG N N 15 122.69207 . . 1 . . . . . 42 ARG N . 50467 1 150 . 1 . 1 43 43 LEU H H 1 8.32268 . . 1 . . . . . 43 LEU H . 50467 1 151 . 1 . 1 43 43 LEU C C 13 172.50096 . . 1 . . . . . 43 LEU C . 50467 1 152 . 1 . 1 43 43 LEU CA C 13 50.30995 . . 1 . . . . . 43 LEU CA . 50467 1 153 . 1 . 1 43 43 LEU N N 15 123.21927 . . 1 . . . . . 43 LEU N . 50467 1 154 . 1 . 1 44 44 ILE H H 1 9.23787 . . 1 . . . . . 44 ILE H . 50467 1 155 . 1 . 1 44 44 ILE C C 13 172.30605 . . 1 . . . . . 44 ILE C . 50467 1 156 . 1 . 1 44 44 ILE CA C 13 56.32522 . . 1 . . . . . 44 ILE CA . 50467 1 157 . 1 . 1 44 44 ILE N N 15 124.09834 . . 1 . . . . . 44 ILE N . 50467 1 158 . 1 . 1 45 45 TYR H H 1 8.69130 . . 1 . . . . . 45 TYR H . 50467 1 159 . 1 . 1 45 45 TYR CA C 13 53.86489 . . 1 . . . . . 45 TYR CA . 50467 1 160 . 1 . 1 45 45 TYR N N 15 125.50457 . . 1 . . . . . 45 TYR N . 50467 1 161 . 1 . 1 46 46 SER C C 13 172.69650 . . 1 . . . . . 46 SER C . 50467 1 162 . 1 . 1 47 47 GLY C C 13 170.93908 . . 1 . . . . . 47 GLY C . 50467 1 163 . 1 . 1 47 47 GLY CA C 13 42.51680 . . 1 . . . . . 47 GLY CA . 50467 1 164 . 1 . 1 48 48 LYS H H 1 7.75070 . . 1 . . . . . 48 LYS H . 50467 1 165 . 1 . 1 48 48 LYS CA C 13 51.67685 . . 1 . . . . . 48 LYS CA . 50467 1 166 . 1 . 1 48 48 LYS N N 15 121.11001 . . 1 . . . . . 48 LYS N . 50467 1 167 . 1 . 1 50 50 MET C C 13 175.82174 . . 1 . . . . . 50 MET C . 50467 1 168 . 1 . 1 50 50 MET CA C 13 53.86432 . . 1 . . . . . 50 MET CA . 50467 1 169 . 1 . 1 51 51 ASN H H 1 8.50064 . . 1 . . . . . 51 ASN H . 50467 1 170 . 1 . 1 51 51 ASN C C 13 172.89199 . . 1 . . . . . 51 ASN C . 50467 1 171 . 1 . 1 51 51 ASN CA C 13 50.44632 . . 1 . . . . . 51 ASN CA . 50467 1 172 . 1 . 1 51 51 ASN N N 15 122.86796 . . 1 . . . . . 51 ASN N . 50467 1 173 . 1 . 1 52 52 ASP H H 1 8.43708 . . 1 . . . . . 52 ASP H . 50467 1 174 . 1 . 1 52 52 ASP C C 13 173.67341 . . 1 . . . . . 52 ASP C . 50467 1 175 . 1 . 1 52 52 ASP CA C 13 55.09513 . . 1 . . . . . 52 ASP CA . 50467 1 176 . 1 . 1 52 52 ASP N N 15 123.65894 . . 1 . . . . . 52 ASP N . 50467 1 177 . 1 . 1 53 53 GLU H H 1 8.62774 . . 1 . . . . . 53 GLU H . 50467 1 178 . 1 . 1 53 53 GLU C C 13 174.64985 . . 1 . . . . . 53 GLU C . 50467 1 179 . 1 . 1 53 53 GLU CA C 13 54.00058 . . 1 . . . . . 53 GLU CA . 50467 1 180 . 1 . 1 53 53 GLU N N 15 114.07872 . . 1 . . . . . 53 GLU N . 50467 1 181 . 1 . 1 54 54 LYS H H 1 7.48376 . . 1 . . . . . 54 LYS H . 50467 1 182 . 1 . 1 54 54 LYS C C 13 172.50102 . . 1 . . . . . 54 LYS C . 50467 1 183 . 1 . 1 54 54 LYS CA C 13 52.36045 . . 1 . . . . . 54 LYS CA . 50467 1 184 . 1 . 1 54 54 LYS N N 15 120.40692 . . 1 . . . . . 54 LYS N . 50467 1 185 . 1 . 1 55 55 THR H H 1 9.07262 . . 1 . . . . . 55 THR H . 50467 1 186 . 1 . 1 55 55 THR C C 13 173.86835 . . 1 . . . . . 55 THR C . 50467 1 187 . 1 . 1 55 55 THR CA C 13 57.28236 . . 1 . . . . . 55 THR CA . 50467 1 188 . 1 . 1 55 55 THR N N 15 108.71741 . . 1 . . . . . 55 THR N . 50467 1 189 . 1 . 1 56 56 ALA H H 1 8.23370 . . 1 . . . . . 56 ALA H . 50467 1 190 . 1 . 1 56 56 ALA C C 13 177.38408 . . 1 . . . . . 56 ALA C . 50467 1 191 . 1 . 1 56 56 ALA CA C 13 53.04394 . . 1 . . . . . 56 ALA CA . 50467 1 192 . 1 . 1 56 56 ALA N N 15 121.28571 . . 1 . . . . . 56 ALA N . 50467 1 193 . 1 . 1 57 57 ALA H H 1 8.44979 . . 1 . . . . . 57 ALA H . 50467 1 194 . 1 . 1 57 57 ALA C C 13 178.94655 . . 1 . . . . . 57 ALA C . 50467 1 195 . 1 . 1 57 57 ALA CA C 13 51.95021 . . 1 . . . . . 57 ALA CA . 50467 1 196 . 1 . 1 57 57 ALA N N 15 119.70383 . . 1 . . . . . 57 ALA N . 50467 1 197 . 1 . 1 58 58 ASP H H 1 7.86509 . . 1 . . . . . 58 ASP H . 50467 1 198 . 1 . 1 58 58 ASP C C 13 174.84512 . . 1 . . . . . 58 ASP C . 50467 1 199 . 1 . 1 58 58 ASP CA C 13 54.82144 . . 1 . . . . . 58 ASP CA . 50467 1 200 . 1 . 1 58 58 ASP N N 15 120.31910 . . 1 . . . . . 58 ASP N . 50467 1 201 . 1 . 1 59 59 TYR H H 1 7.29311 . . 1 . . . . . 59 TYR H . 50467 1 202 . 1 . 1 59 59 TYR C C 13 171.13417 . . 1 . . . . . 59 TYR C . 50467 1 203 . 1 . 1 59 59 TYR CA C 13 56.73568 . . 1 . . . . . 59 TYR CA . 50467 1 204 . 1 . 1 59 59 TYR N N 15 116.01242 . . 1 . . . . . 59 TYR N . 50467 1 205 . 1 . 1 60 60 LYS H H 1 7.82696 . . 1 . . . . . 60 LYS H . 50467 1 206 . 1 . 1 60 60 LYS C C 13 172.50060 . . 1 . . . . . 60 LYS C . 50467 1 207 . 1 . 1 60 60 LYS CA C 13 54.27496 . . 1 . . . . . 60 LYS CA . 50467 1 208 . 1 . 1 60 60 LYS N N 15 115.57302 . . 1 . . . . . 60 LYS N . 50467 1 209 . 1 . 1 61 61 ILE H H 1 6.88636 . . 1 . . . . . 61 ILE H . 50467 1 210 . 1 . 1 61 61 ILE C C 13 172.50055 . . 1 . . . . . 61 ILE C . 50467 1 211 . 1 . 1 61 61 ILE CA C 13 59.74323 . . 1 . . . . . 61 ILE CA . 50467 1 212 . 1 . 1 61 61 ILE N N 15 116.62761 . . 1 . . . . . 61 ILE N . 50467 1 213 . 1 . 1 62 62 LEU H H 1 7.62358 . . 1 . . . . . 62 LEU H . 50467 1 214 . 1 . 1 62 62 LEU C C 13 174.45449 . . 1 . . . . . 62 LEU C . 50467 1 215 . 1 . 1 62 62 LEU CA C 13 51.12992 . . 1 . . . . . 62 LEU CA . 50467 1 216 . 1 . 1 62 62 LEU N N 15 126.29571 . . 1 . . . . . 62 LEU N . 50467 1 217 . 1 . 1 63 63 GLY H H 1 8.20829 . . 1 . . . . . 63 GLY H . 50467 1 218 . 1 . 1 63 63 GLY C C 13 172.89209 . . 1 . . . . . 63 GLY C . 50467 1 219 . 1 . 1 63 63 GLY CA C 13 43.74711 . . 1 . . . . . 63 GLY CA . 50467 1 220 . 1 . 1 63 63 GLY N N 15 106.52020 . . 1 . . . . . 63 GLY N . 50467 1 221 . 1 . 1 64 64 GLY H H 1 8.99638 . . 1 . . . . . 64 GLY H . 50467 1 222 . 1 . 1 64 64 GLY C C 13 171.32956 . . 1 . . . . . 64 GLY C . 50467 1 223 . 1 . 1 64 64 GLY CA C 13 42.51666 . . 1 . . . . . 64 GLY CA . 50467 1 224 . 1 . 1 64 64 GLY N N 15 112.32097 . . 1 . . . . . 64 GLY N . 50467 1 225 . 1 . 1 65 65 SEP H H 1 8.01762 . . 1 . . . . . 65 SEP H . 50467 1 226 . 1 . 1 65 65 SEP C C 13 169.37636 . . 1 . . . . . 65 SEP C . 50467 1 227 . 1 . 1 65 65 SEP CA C 13 55.23153 . . 1 . . . . . 65 SEP CA . 50467 1 228 . 1 . 1 65 65 SEP N N 15 116.62786 . . 1 . . . . . 65 SEP N . 50467 1 229 . 1 . 1 66 66 VAL H H 1 8.32268 . . 1 . . . . . 66 VAL H . 50467 1 230 . 1 . 1 66 66 VAL C C 13 172.50019 . . 1 . . . . . 66 VAL C . 50467 1 231 . 1 . 1 66 66 VAL CA C 13 58.51286 . . 1 . . . . . 66 VAL CA . 50467 1 232 . 1 . 1 66 66 VAL N N 15 119.79182 . . 1 . . . . . 66 VAL N . 50467 1 233 . 1 . 1 67 67 LEU H H 1 8.85654 . . 1 . . . . . 67 LEU H . 50467 1 234 . 1 . 1 67 67 LEU C C 13 172.89185 . . 1 . . . . . 67 LEU C . 50467 1 235 . 1 . 1 67 67 LEU CA C 13 50.99322 . . 1 . . . . . 67 LEU CA . 50467 1 236 . 1 . 1 67 67 LEU N N 15 125.59245 . . 1 . . . . . 67 LEU N . 50467 1 237 . 1 . 1 68 68 HIS H H 1 9.04720 . . 1 . . . . . 68 HIS H . 50467 1 238 . 1 . 1 68 68 HIS C C 13 171.32957 . . 1 . . . . . 68 HIS C . 50467 1 239 . 1 . 1 68 68 HIS CA C 13 53.59106 . . 1 . . . . . 68 HIS CA . 50467 1 240 . 1 . 1 68 68 HIS N N 15 120.40706 . . 1 . . . . . 68 HIS N . 50467 1 241 . 1 . 1 69 69 LEU H H 1 8.18287 . . 1 . . . . . 69 LEU H . 50467 1 242 . 1 . 1 69 69 LEU CA C 13 51.13004 . . 1 . . . . . 69 LEU CA . 50467 1 243 . 1 . 1 69 69 LEU N N 15 124.01054 . . 1 . . . . . 69 LEU N . 50467 1 244 . 1 . 1 70 70 VAL H H 1 9.03448 . . 1 . . . . . 70 VAL H . 50467 1 245 . 1 . 1 70 70 VAL C C 13 171.32937 . . 1 . . . . . 70 VAL C . 50467 1 246 . 1 . 1 70 70 VAL N N 15 126.20785 . . 1 . . . . . 70 VAL N . 50467 1 247 . 1 . 1 71 71 LEU H H 1 8.09390 . . 1 . . . . . 71 LEU H . 50467 1 248 . 1 . 1 71 71 LEU C C 13 174.84495 . . 1 . . . . . 71 LEU C . 50467 1 249 . 1 . 1 71 71 LEU CA C 13 51.40321 . . 1 . . . . . 71 LEU CA . 50467 1 250 . 1 . 1 71 71 LEU N N 15 123.21947 . . 1 . . . . . 71 LEU N . 50467 1 251 . 1 . 1 72 72 ALA H H 1 8.48794 . . 1 . . . . . 72 ALA H . 50467 1 252 . 1 . 1 72 72 ALA C C 13 173.86855 . . 1 . . . . . 72 ALA C . 50467 1 253 . 1 . 1 72 72 ALA CA C 13 48.94248 . . 1 . . . . . 72 ALA CA . 50467 1 254 . 1 . 1 72 72 ALA N N 15 126.64728 . . 1 . . . . . 72 ALA N . 50467 1 255 . 1 . 1 73 73 LEU H H 1 8.13202 . . 1 . . . . . 73 LEU H . 50467 1 256 . 1 . 1 73 73 LEU CA C 13 52.22392 . . 1 . . . . . 73 LEU CA . 50467 1 257 . 1 . 1 73 73 LEU N N 15 121.81322 . . 1 . . . . . 73 LEU N . 50467 1 stop_ save_