data_36081 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36081 _Entry.Title ; Retracted state of S65-phosphorylated ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-05 _Entry.Accession_date 2017-08-02 _Entry.Last_release_date 2017-08-02 _Entry.Original_release_date 2017-08-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _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 . 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 X. Dong X. . . . 36081 2 Z. Gong Z. . . . 36081 3 L. Qin L. Y. . . 36081 4 M. Ran M. L. . . 36081 5 C. Zhang C. L. . . 36081 6 K. Liu K. . . . 36081 7 Z. Liu Z. . . . 36081 8 W. Zhang W. P. . . 36081 9 C. Tang C. . . . 36081 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CELL CYCLE' . 36081 'pH-sensitive ubiquitin conformational switch' . 36081 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36081 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 282 36081 '15N chemical shifts' 65 36081 '1H chemical shifts' 384 36081 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 . . 2017-11-17 . original BMRB . 36081 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36082 'Relaxed state of S65-phosphorylated ubiquitin' 36081 PDB 5XK4 'BMRB Entry Tracking System' 36081 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36081 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1705718114 _Citation.PubMed_ID 28611216 _Citation.Full_citation . _Citation.Title ; Ubiquitin S65 phosphorylation engenders a pH-sensitive conformational switch ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 114 _Citation.Journal_issue 26 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 6770 _Citation.Page_last 6775 _Citation.Year 2017 _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 X. Dong X. . . . 36081 1 2 Z. Gong Z. . . . 36081 1 3 Y. Lu Y. B. . . 36081 1 4 K. Liu K. . . . 36081 1 5 L. Qin L. Y. . . 36081 1 6 M. Ran M. L. . . 36081 1 7 C. Zhang C. L. . . 36081 1 8 Z. Liu Z. . . . 36081 1 9 W. Zhang W. P. . . 36081 1 10 C. Tang C. . . . 36081 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36081 _Assembly.ID 1 _Assembly.Name 'retracted phosphorylated ubiquitin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 entity_1 1 $entity_1 A A yes . . . . . . 36081 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36081 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Polyubiquitin-B _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 ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKEXTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _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 man _Entity.Parent_entity_ID . _Entity.Fragment 'UNP residues 1-76' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8656.811 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 1 MET . 36081 1 2 2 GLN . 36081 1 3 3 ILE . 36081 1 4 4 PHE . 36081 1 5 5 VAL . 36081 1 6 6 LYS . 36081 1 7 7 THR . 36081 1 8 8 LEU . 36081 1 9 9 THR . 36081 1 10 10 GLY . 36081 1 11 11 LYS . 36081 1 12 12 THR . 36081 1 13 13 ILE . 36081 1 14 14 THR . 36081 1 15 15 LEU . 36081 1 16 16 GLU . 36081 1 17 17 VAL . 36081 1 18 18 GLU . 36081 1 19 19 PRO . 36081 1 20 20 SER . 36081 1 21 21 ASP . 36081 1 22 22 THR . 36081 1 23 23 ILE . 36081 1 24 24 GLU . 36081 1 25 25 ASN . 36081 1 26 26 VAL . 36081 1 27 27 LYS . 36081 1 28 28 ALA . 36081 1 29 29 LYS . 36081 1 30 30 ILE . 36081 1 31 31 GLN . 36081 1 32 32 ASP . 36081 1 33 33 LYS . 36081 1 34 34 GLU . 36081 1 35 35 GLY . 36081 1 36 36 ILE . 36081 1 37 37 PRO . 36081 1 38 38 PRO . 36081 1 39 39 ASP . 36081 1 40 40 GLN . 36081 1 41 41 GLN . 36081 1 42 42 ARG . 36081 1 43 43 LEU . 36081 1 44 44 ILE . 36081 1 45 45 PHE . 36081 1 46 46 ALA . 36081 1 47 47 GLY . 36081 1 48 48 LYS . 36081 1 49 49 GLN . 36081 1 50 50 LEU . 36081 1 51 51 GLU . 36081 1 52 52 ASP . 36081 1 53 53 GLY . 36081 1 54 54 ARG . 36081 1 55 55 THR . 36081 1 56 56 LEU . 36081 1 57 57 SER . 36081 1 58 58 ASP . 36081 1 59 59 TYR . 36081 1 60 60 ASN . 36081 1 61 61 ILE . 36081 1 62 62 GLN . 36081 1 63 63 LYS . 36081 1 64 64 GLU . 36081 1 65 65 SEP . 36081 1 66 66 THR . 36081 1 67 67 LEU . 36081 1 68 68 HIS . 36081 1 69 69 LEU . 36081 1 70 70 VAL . 36081 1 71 71 LEU . 36081 1 72 72 ARG . 36081 1 73 73 LEU . 36081 1 74 74 ARG . 36081 1 75 75 GLY . 36081 1 76 76 GLY . 36081 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 36081 1 . GLN 2 2 36081 1 . ILE 3 3 36081 1 . PHE 4 4 36081 1 . VAL 5 5 36081 1 . LYS 6 6 36081 1 . THR 7 7 36081 1 . LEU 8 8 36081 1 . THR 9 9 36081 1 . GLY 10 10 36081 1 . LYS 11 11 36081 1 . THR 12 12 36081 1 . ILE 13 13 36081 1 . THR 14 14 36081 1 . LEU 15 15 36081 1 . GLU 16 16 36081 1 . VAL 17 17 36081 1 . GLU 18 18 36081 1 . PRO 19 19 36081 1 . SER 20 20 36081 1 . ASP 21 21 36081 1 . THR 22 22 36081 1 . ILE 23 23 36081 1 . GLU 24 24 36081 1 . ASN 25 25 36081 1 . VAL 26 26 36081 1 . LYS 27 27 36081 1 . ALA 28 28 36081 1 . LYS 29 29 36081 1 . ILE 30 30 36081 1 . GLN 31 31 36081 1 . ASP 32 32 36081 1 . LYS 33 33 36081 1 . GLU 34 34 36081 1 . GLY 35 35 36081 1 . ILE 36 36 36081 1 . PRO 37 37 36081 1 . PRO 38 38 36081 1 . ASP 39 39 36081 1 . GLN 40 40 36081 1 . GLN 41 41 36081 1 . ARG 42 42 36081 1 . LEU 43 43 36081 1 . ILE 44 44 36081 1 . PHE 45 45 36081 1 . ALA 46 46 36081 1 . GLY 47 47 36081 1 . LYS 48 48 36081 1 . GLN 49 49 36081 1 . LEU 50 50 36081 1 . GLU 51 51 36081 1 . ASP 52 52 36081 1 . GLY 53 53 36081 1 . ARG 54 54 36081 1 . THR 55 55 36081 1 . LEU 56 56 36081 1 . SER 57 57 36081 1 . ASP 58 58 36081 1 . TYR 59 59 36081 1 . ASN 60 60 36081 1 . ILE 61 61 36081 1 . GLN 62 62 36081 1 . LYS 63 63 36081 1 . GLU 64 64 36081 1 . SEP 65 65 36081 1 . THR 66 66 36081 1 . LEU 67 67 36081 1 . HIS 68 68 36081 1 . LEU 69 69 36081 1 . VAL 70 70 36081 1 . LEU 71 71 36081 1 . ARG 72 72 36081 1 . LEU 73 73 36081 1 . ARG 74 74 36081 1 . GLY 75 75 36081 1 . GLY 76 76 36081 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 36081 _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 . . . . . . . . . . . UBB . 36081 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 36081 _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 K-12' . . 83333 . . . . . . . . . . . . 36081 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 36081 _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 36081 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 36081 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36081 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 36081 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 36081 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 36081 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 36081 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 36081 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 36081 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 . 36081 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 36081 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 36081 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 36081 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 36081 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 36081 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 36081 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 36081 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 36081 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 36081 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 36081 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 36081 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 36081 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 36081 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 36081 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 36081 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 36081 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 36081 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 36081 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 . 36081 SEP 2 . SING N H no N 2 . 36081 SEP 3 . SING N H2 no N 3 . 36081 SEP 4 . SING CA CB no N 4 . 36081 SEP 5 . SING CA C no N 5 . 36081 SEP 6 . SING CA HA no N 6 . 36081 SEP 7 . SING CB OG no N 7 . 36081 SEP 8 . SING CB HB2 no N 8 . 36081 SEP 9 . SING CB HB3 no N 9 . 36081 SEP 10 . SING OG P no N 10 . 36081 SEP 11 . DOUB C O no N 11 . 36081 SEP 12 . SING C OXT no N 12 . 36081 SEP 13 . SING OXT HXT no N 13 . 36081 SEP 14 . DOUB P O1P no N 14 . 36081 SEP 15 . SING P O2P no N 15 . 36081 SEP 16 . SING P O3P no N 16 . 36081 SEP 17 . SING O2P HOP2 no N 17 . 36081 SEP 18 . SING O3P HOP3 no N 18 . 36081 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36081 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM [U-98% 13C; U-98% 15N] phosphorylated ubiquitin, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'phosphorylated ubiquitin' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . protein 0.8 . . mM . . . . 36081 1 2 HEPES 'natural abundance' . . . . . buffer 20 . . mM . . . . 36081 1 3 NaCl 'natural abundance' . . . . . salt 150 . . mM . . . . 36081 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36081 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36081 1 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 36081 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 36081 1 pH 7.4 . pH 36081 1 pressure 1 . atm 36081 1 temperature 298 . K 36081 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36081 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36081 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36081 1 'peak picking' 36081 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36081 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36081 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36081 2 'structure calculation' 36081 2 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 36081 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36081 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36081 _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 36081 1 2 NMR_spectrometer_2 Bruker AvanceIII . 850 . . . 36081 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 36081 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36081 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36081 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36081 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36081 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36081 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36081 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 36081 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 na indirect 0.251449530 . . . . . 36081 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 36081 1 N 15 water protons . . . . ppm 4.7 na indirect 0.101329118 . . . . . 36081 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 36081 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' 1 $sample_1 isotropic 36081 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36081 1 3 '3D HNCA' 1 $sample_1 isotropic 36081 1 4 '3D HNCACB' 1 $sample_1 isotropic 36081 1 5 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36081 1 6 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36081 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HE1 H 1 1.767 . . 1 . . . . A 1 MET HE1 . 36081 1 2 . 1 1 1 1 MET HE2 H 1 1.767 . . 1 . . . . A 1 MET HE2 . 36081 1 3 . 1 1 1 1 MET HE3 H 1 1.767 . . 1 . . . . A 1 MET HE3 . 36081 1 4 . 1 1 1 1 MET C C 13 171.222 . . 1 . . . . A 1 MET C . 36081 1 5 . 1 1 2 2 GLN H H 1 8.607 . . 1 . . . . A 2 GLN H . 36081 1 6 . 1 1 2 2 GLN HA H 1 5.066 . . 1 . . . . A 2 GLN HA . 36081 1 7 . 1 1 2 2 GLN HB2 H 1 1.876 . . 1 . . . . A 2 GLN HB2 . 36081 1 8 . 1 1 2 2 GLN HG2 H 1 2.178 . . 1 . . . . A 2 GLN HG2 . 36081 1 9 . 1 1 2 2 GLN C C 13 174.801 . . 1 . . . . A 2 GLN C . 36081 1 10 . 1 1 2 2 GLN CA C 13 54.971 . . 1 . . . . A 2 GLN CA . 36081 1 11 . 1 1 2 2 GLN CB C 13 31.240 . . 1 . . . . A 2 GLN CB . 36081 1 12 . 1 1 2 2 GLN N N 15 123.656 . . 1 . . . . A 2 GLN N . 36081 1 13 . 1 1 3 3 ILE H H 1 8.506 . . 1 . . . . A 3 ILE H . 36081 1 14 . 1 1 3 3 ILE HA H 1 4.718 . . 1 . . . . A 3 ILE HA . 36081 1 15 . 1 1 3 3 ILE HB H 1 1.570 . . 1 . . . . A 3 ILE HB . 36081 1 16 . 1 1 3 3 ILE HG12 H 1 1.228 . . 1 . . . . A 3 ILE HG12 . 36081 1 17 . 1 1 3 3 ILE HD11 H 1 0.640 . . 1 . . . . A 3 ILE HD11 . 36081 1 18 . 1 1 3 3 ILE HD12 H 1 0.640 . . 1 . . . . A 3 ILE HD12 . 36081 1 19 . 1 1 3 3 ILE HD13 H 1 0.640 . . 1 . . . . A 3 ILE HD13 . 36081 1 20 . 1 1 3 3 ILE C C 13 173.302 . . 1 . . . . A 3 ILE C . 36081 1 21 . 1 1 3 3 ILE CA C 13 58.773 . . 1 . . . . A 3 ILE CA . 36081 1 22 . 1 1 3 3 ILE CB C 13 40.838 . . 1 . . . . A 3 ILE CB . 36081 1 23 . 1 1 3 3 ILE CG1 C 13 26.431 . . 1 . . . . A 3 ILE CG1 . 36081 1 24 . 1 1 3 3 ILE CG2 C 13 18.367 . . 1 . . . . A 3 ILE CG2 . 36081 1 25 . 1 1 3 3 ILE CD1 C 13 14.455 . . 1 . . . . A 3 ILE CD1 . 36081 1 26 . 1 1 3 3 ILE N N 15 116.941 . . 1 . . . . A 3 ILE N . 36081 1 27 . 1 1 4 4 PHE H H 1 8.476 . . 1 . . . . A 4 PHE H . 36081 1 28 . 1 1 4 4 PHE HA H 1 5.200 . . 1 . . . . A 4 PHE HA . 36081 1 29 . 1 1 4 4 PHE HB2 H 1 2.686 . . 1 . . . . A 4 PHE HB2 . 36081 1 30 . 1 1 4 4 PHE HB3 H 1 2.649 . . 1 . . . . A 4 PHE HB3 . 36081 1 31 . 1 1 4 4 PHE HD1 H 1 7.060 . . 1 . . . . A 4 PHE HD1 . 36081 1 32 . 1 1 4 4 PHE HD2 H 1 7.060 . . 1 . . . . A 4 PHE HD2 . 36081 1 33 . 1 1 4 4 PHE C C 13 174.989 . . 1 . . . . A 4 PHE C . 36081 1 34 . 1 1 4 4 PHE CA C 13 55.693 . . 1 . . . . A 4 PHE CA . 36081 1 35 . 1 1 4 4 PHE CB C 13 40.669 . . 1 . . . . A 4 PHE CB . 36081 1 36 . 1 1 4 4 PHE N N 15 122.544 . . 1 . . . . A 4 PHE N . 36081 1 37 . 1 1 5 5 VAL H H 1 9.339 . . 1 . . . . A 5 VAL H . 36081 1 38 . 1 1 5 5 VAL HA H 1 4.608 . . 1 . . . . A 5 VAL HA . 36081 1 39 . 1 1 5 5 VAL HB H 1 1.958 . . 1 . . . . A 5 VAL HB . 36081 1 40 . 1 1 5 5 VAL HG11 H 1 0.668 . . 1 . . . . A 5 VAL HG11 . 36081 1 41 . 1 1 5 5 VAL HG12 H 1 0.668 . . 1 . . . . A 5 VAL HG12 . 36081 1 42 . 1 1 5 5 VAL HG13 H 1 0.668 . . 1 . . . . A 5 VAL HG13 . 36081 1 43 . 1 1 5 5 VAL HG21 H 1 0.690 . . 1 . . . . A 5 VAL HG21 . 36081 1 44 . 1 1 5 5 VAL HG22 H 1 0.690 . . 1 . . . . A 5 VAL HG22 . 36081 1 45 . 1 1 5 5 VAL HG23 H 1 0.690 . . 1 . . . . A 5 VAL HG23 . 36081 1 46 . 1 1 5 5 VAL C C 13 174.595 . . 1 . . . . A 5 VAL C . 36081 1 47 . 1 1 5 5 VAL CA C 13 60.589 . . 1 . . . . A 5 VAL CA . 36081 1 48 . 1 1 5 5 VAL CB C 13 33.604 . . 1 . . . . A 5 VAL CB . 36081 1 49 . 1 1 5 5 VAL CG1 C 13 21.131 . . 1 . . . . A 5 VAL CG1 . 36081 1 50 . 1 1 5 5 VAL CG2 C 13 22.208 . . 1 . . . . A 5 VAL CG2 . 36081 1 51 . 1 1 5 5 VAL N N 15 123.610 . . 1 . . . . A 5 VAL N . 36081 1 52 . 1 1 6 6 LYS H H 1 8.824 . . 1 . . . . A 6 LYS H . 36081 1 53 . 1 1 6 6 LYS HA H 1 5.167 . . 1 . . . . A 6 LYS HA . 36081 1 54 . 1 1 6 6 LYS HB2 H 1 1.893 . . 1 . . . . A 6 LYS HB2 . 36081 1 55 . 1 1 6 6 LYS HG2 H 1 1.537 . . 1 . . . . A 6 LYS HG2 . 36081 1 56 . 1 1 6 6 LYS C C 13 176.570 . . 1 . . . . A 6 LYS C . 36081 1 57 . 1 1 6 6 LYS CA C 13 55.306 . . 1 . . . . A 6 LYS CA . 36081 1 58 . 1 1 6 6 LYS CB C 13 33.968 . . 1 . . . . A 6 LYS CB . 36081 1 59 . 1 1 6 6 LYS CG C 13 24.882 . . 1 . . . . A 6 LYS CG . 36081 1 60 . 1 1 6 6 LYS CD C 13 29.394 . . 1 . . . . A 6 LYS CD . 36081 1 61 . 1 1 6 6 LYS CE C 13 42.460 . . 1 . . . . A 6 LYS CE . 36081 1 62 . 1 1 6 6 LYS N N 15 128.730 . . 1 . . . . A 6 LYS N . 36081 1 63 . 1 1 7 7 THR H H 1 8.748 . . 1 . . . . A 7 THR H . 36081 1 64 . 1 1 7 7 THR HA H 1 4.788 . . 1 . . . . A 7 THR HA . 36081 1 65 . 1 1 7 7 THR HG21 H 1 1.159 . . 1 . . . . A 7 THR HG21 . 36081 1 66 . 1 1 7 7 THR HG22 H 1 1.159 . . 1 . . . . A 7 THR HG22 . 36081 1 67 . 1 1 7 7 THR HG23 H 1 1.159 . . 1 . . . . A 7 THR HG23 . 36081 1 68 . 1 1 7 7 THR C C 13 176.875 . . 1 . . . . A 7 THR C . 36081 1 69 . 1 1 7 7 THR CA C 13 60.759 . . 1 . . . . A 7 THR CA . 36081 1 70 . 1 1 7 7 THR CB C 13 70.186 . . 1 . . . . A 7 THR CB . 36081 1 71 . 1 1 7 7 THR CG2 C 13 21.734 . . 1 . . . . A 7 THR CG2 . 36081 1 72 . 1 1 7 7 THR N N 15 115.625 . . 1 . . . . A 7 THR N . 36081 1 73 . 1 1 8 8 LEU H H 1 8.959 . . 1 . . . . A 8 LEU H . 36081 1 74 . 1 1 8 8 LEU HA H 1 4.858 . . 1 . . . . A 8 LEU HA . 36081 1 75 . 1 1 8 8 LEU CA C 13 57.510 . . 1 . . . . A 8 LEU CA . 36081 1 76 . 1 1 8 8 LEU CB C 13 41.589 . . 1 . . . . A 8 LEU CB . 36081 1 77 . 1 1 8 8 LEU N N 15 120.522 . . 1 . . . . A 8 LEU N . 36081 1 78 . 1 1 9 9 THR C C 13 175.448 . . 1 . . . . A 9 THR C . 36081 1 79 . 1 1 10 10 GLY H H 1 7.853 . . 1 . . . . A 10 GLY H . 36081 1 80 . 1 1 10 10 GLY HA2 H 1 3.569 . . 1 . . . . A 10 GLY HA2 . 36081 1 81 . 1 1 10 10 GLY HA3 H 1 4.330 . . 1 . . . . A 10 GLY HA3 . 36081 1 82 . 1 1 10 10 GLY C C 13 173.925 . . 1 . . . . A 10 GLY C . 36081 1 83 . 1 1 10 10 GLY CA C 13 45.386 . . 1 . . . . A 10 GLY CA . 36081 1 84 . 1 1 10 10 GLY N N 15 109.457 . . 1 . . . . A 10 GLY N . 36081 1 85 . 1 1 11 11 LYS H H 1 7.239 . . 1 . . . . A 11 LYS H . 36081 1 86 . 1 1 11 11 LYS HA H 1 4.367 . . 1 . . . . A 11 LYS HA . 36081 1 87 . 1 1 11 11 LYS HB2 H 1 1.717 . . 1 . . . . A 11 LYS HB2 . 36081 1 88 . 1 1 11 11 LYS HG2 H 1 1.310 . . 1 . . . . A 11 LYS HG2 . 36081 1 89 . 1 1 11 11 LYS C C 13 175.654 . . 1 . . . . A 11 LYS C . 36081 1 90 . 1 1 11 11 LYS CA C 13 56.030 . . 1 . . . . A 11 LYS CA . 36081 1 91 . 1 1 11 11 LYS CB C 13 33.370 . . 1 . . . . A 11 LYS CB . 36081 1 92 . 1 1 11 11 LYS N N 15 121.518 . . 1 . . . . A 11 LYS N . 36081 1 93 . 1 1 12 12 THR H H 1 8.673 . . 1 . . . . A 12 THR H . 36081 1 94 . 1 1 12 12 THR HA H 1 5.169 . . 1 . . . . A 12 THR HA . 36081 1 95 . 1 1 12 12 THR HB H 1 3.953 . . 1 . . . . A 12 THR HB . 36081 1 96 . 1 1 12 12 THR HG21 H 1 1.156 . . 1 . . . . A 12 THR HG21 . 36081 1 97 . 1 1 12 12 THR HG22 H 1 1.156 . . 1 . . . . A 12 THR HG22 . 36081 1 98 . 1 1 12 12 THR HG23 H 1 1.156 . . 1 . . . . A 12 THR HG23 . 36081 1 99 . 1 1 12 12 THR C C 13 174.594 . . 1 . . . . A 12 THR C . 36081 1 100 . 1 1 12 12 THR CA C 13 62.353 . . 1 . . . . A 12 THR CA . 36081 1 101 . 1 1 12 12 THR CB C 13 70.188 . . 1 . . . . A 12 THR CB . 36081 1 102 . 1 1 12 12 THR CG2 C 13 22.150 . . 1 . . . . A 12 THR CG2 . 36081 1 103 . 1 1 12 12 THR N N 15 120.274 . . 1 . . . . A 12 THR N . 36081 1 104 . 1 1 13 13 ILE H H 1 9.359 . . 1 . . . . A 13 ILE H . 36081 1 105 . 1 1 13 13 ILE HA H 1 4.545 . . 1 . . . . A 13 ILE HA . 36081 1 106 . 1 1 13 13 ILE HB H 1 1.805 . . 1 . . . . A 13 ILE HB . 36081 1 107 . 1 1 13 13 ILE HG12 H 1 1.391 . . 1 . . . . A 13 ILE HG12 . 36081 1 108 . 1 1 13 13 ILE HG13 H 1 1.399 . . 1 . . . . A 13 ILE HG13 . 36081 1 109 . 1 1 13 13 ILE HG21 H 1 0.942 . . 1 . . . . A 13 ILE HG21 . 36081 1 110 . 1 1 13 13 ILE HG22 H 1 0.942 . . 1 . . . . A 13 ILE HG22 . 36081 1 111 . 1 1 13 13 ILE HG23 H 1 0.942 . . 1 . . . . A 13 ILE HG23 . 36081 1 112 . 1 1 13 13 ILE HD11 H 1 0.802 . . 1 . . . . A 13 ILE HD11 . 36081 1 113 . 1 1 13 13 ILE HD12 H 1 0.802 . . 1 . . . . A 13 ILE HD12 . 36081 1 114 . 1 1 13 13 ILE HD13 H 1 0.802 . . 1 . . . . A 13 ILE HD13 . 36081 1 115 . 1 1 13 13 ILE C C 13 174.654 . . 1 . . . . A 13 ILE C . 36081 1 116 . 1 1 13 13 ILE CA C 13 59.969 . . 1 . . . . A 13 ILE CA . 36081 1 117 . 1 1 13 13 ILE CB C 13 40.838 . . 1 . . . . A 13 ILE CB . 36081 1 118 . 1 1 13 13 ILE CG1 C 13 26.594 . . 1 . . . . A 13 ILE CG1 . 36081 1 119 . 1 1 13 13 ILE CG2 C 13 17.850 . . 1 . . . . A 13 ILE CG2 . 36081 1 120 . 1 1 13 13 ILE CD1 C 13 14.581 . . 1 . . . . A 13 ILE CD1 . 36081 1 121 . 1 1 13 13 ILE N N 15 126.521 . . 1 . . . . A 13 ILE N . 36081 1 122 . 1 1 14 14 THR H H 1 8.585 . . 1 . . . . A 14 THR H . 36081 1 123 . 1 1 14 14 THR HA H 1 4.961 . . 1 . . . . A 14 THR HA . 36081 1 124 . 1 1 14 14 THR HB H 1 3.895 . . 1 . . . . A 14 THR HB . 36081 1 125 . 1 1 14 14 THR HG21 H 1 0.839 . . 1 . . . . A 14 THR HG21 . 36081 1 126 . 1 1 14 14 THR HG22 H 1 0.839 . . 1 . . . . A 14 THR HG22 . 36081 1 127 . 1 1 14 14 THR HG23 H 1 0.839 . . 1 . . . . A 14 THR HG23 . 36081 1 128 . 1 1 14 14 THR C C 13 173.691 . . 1 . . . . A 14 THR C . 36081 1 129 . 1 1 14 14 THR CA C 13 61.133 . . 1 . . . . A 14 THR CA . 36081 1 130 . 1 1 14 14 THR CB C 13 70.038 . . 1 . . . . A 14 THR CB . 36081 1 131 . 1 1 14 14 THR CG2 C 13 21.782 . . 1 . . . . A 14 THR CG2 . 36081 1 132 . 1 1 14 14 THR N N 15 120.216 . . 1 . . . . A 14 THR N . 36081 1 133 . 1 1 15 15 LEU H H 1 8.698 . . 1 . . . . A 15 LEU H . 36081 1 134 . 1 1 15 15 LEU HA H 1 4.715 . . 1 . . . . A 15 LEU HA . 36081 1 135 . 1 1 15 15 LEU HB2 H 1 1.366 . . 1 . . . . A 15 LEU HB2 . 36081 1 136 . 1 1 15 15 LEU HB3 H 1 1.251 . . 1 . . . . A 15 LEU HB3 . 36081 1 137 . 1 1 15 15 LEU HD11 H 1 0.733 . . 1 . . . . A 15 LEU HD11 . 36081 1 138 . 1 1 15 15 LEU HD12 H 1 0.733 . . 1 . . . . A 15 LEU HD12 . 36081 1 139 . 1 1 15 15 LEU HD13 H 1 0.733 . . 1 . . . . A 15 LEU HD13 . 36081 1 140 . 1 1 15 15 LEU C C 13 174.642 . . 1 . . . . A 15 LEU C . 36081 1 141 . 1 1 15 15 LEU CA C 13 52.926 . . 1 . . . . A 15 LEU CA . 36081 1 142 . 1 1 15 15 LEU CB C 13 45.863 . . 1 . . . . A 15 LEU CB . 36081 1 143 . 1 1 15 15 LEU CD1 C 13 24.478 . . 1 . . . . A 15 LEU CD1 . 36081 1 144 . 1 1 15 15 LEU CD2 C 13 26.848 . . 1 . . . . A 15 LEU CD2 . 36081 1 145 . 1 1 15 15 LEU N N 15 124.719 . . 1 . . . . A 15 LEU N . 36081 1 146 . 1 1 16 16 GLU H H 1 8.252 . . 1 . . . . A 16 GLU H . 36081 1 147 . 1 1 16 16 GLU HA H 1 4.904 . . 1 . . . . A 16 GLU HA . 36081 1 148 . 1 1 16 16 GLU HB2 H 1 1.836 . . 1 . . . . A 16 GLU HB2 . 36081 1 149 . 1 1 16 16 GLU HG2 H 1 2.135 . . 1 . . . . A 16 GLU HG2 . 36081 1 150 . 1 1 16 16 GLU C C 13 175.785 . . 1 . . . . A 16 GLU C . 36081 1 151 . 1 1 16 16 GLU CA C 13 55.313 . . 1 . . . . A 16 GLU CA . 36081 1 152 . 1 1 16 16 GLU CB C 13 30.193 . . 1 . . . . A 16 GLU CB . 36081 1 153 . 1 1 16 16 GLU CG C 13 35.917 . . 1 . . . . A 16 GLU CG . 36081 1 154 . 1 1 16 16 GLU N N 15 122.781 . . 1 . . . . A 16 GLU N . 36081 1 155 . 1 1 17 17 VAL H H 1 8.569 . . 1 . . . . A 17 VAL H . 36081 1 156 . 1 1 17 17 VAL HA H 1 4.665 . . 1 . . . . A 17 VAL HA . 36081 1 157 . 1 1 17 17 VAL HB H 1 2.322 . . 1 . . . . A 17 VAL HB . 36081 1 158 . 1 1 17 17 VAL HG11 H 1 0.400 . . 1 . . . . A 17 VAL HG11 . 36081 1 159 . 1 1 17 17 VAL HG12 H 1 0.400 . . 1 . . . . A 17 VAL HG12 . 36081 1 160 . 1 1 17 17 VAL HG13 H 1 0.400 . . 1 . . . . A 17 VAL HG13 . 36081 1 161 . 1 1 17 17 VAL HG21 H 1 0.713 . . 1 . . . . A 17 VAL HG21 . 36081 1 162 . 1 1 17 17 VAL HG22 H 1 0.713 . . 1 . . . . A 17 VAL HG22 . 36081 1 163 . 1 1 17 17 VAL HG23 H 1 0.713 . . 1 . . . . A 17 VAL HG23 . 36081 1 164 . 1 1 17 17 VAL C C 13 174.131 . . 1 . . . . A 17 VAL C . 36081 1 165 . 1 1 17 17 VAL CA C 13 58.689 . . 1 . . . . A 17 VAL CA . 36081 1 166 . 1 1 17 17 VAL CB C 13 35.880 . . 1 . . . . A 17 VAL CB . 36081 1 167 . 1 1 17 17 VAL CG1 C 13 19.427 . . 1 . . . . A 17 VAL CG1 . 36081 1 168 . 1 1 17 17 VAL CG2 C 13 22.276 . . 1 . . . . A 17 VAL CG2 . 36081 1 169 . 1 1 17 17 VAL N N 15 117.548 . . 1 . . . . A 17 VAL N . 36081 1 170 . 1 1 18 18 GLU H H 1 8.688 . . 1 . . . . A 18 GLU H . 36081 1 171 . 1 1 18 18 GLU HA H 1 4.932 . . 1 . . . . A 18 GLU HA . 36081 1 172 . 1 1 18 18 GLU HB2 H 1 1.623 . . 1 . . . . A 18 GLU HB2 . 36081 1 173 . 1 1 18 18 GLU HB3 H 1 2.092 . . 1 . . . . A 18 GLU HB3 . 36081 1 174 . 1 1 18 18 GLU CA C 13 53.157 . . 1 . . . . A 18 GLU CA . 36081 1 175 . 1 1 18 18 GLU CB C 13 30.581 . . 1 . . . . A 18 GLU CB . 36081 1 176 . 1 1 18 18 GLU N N 15 120.404 . . 1 . . . . A 18 GLU N . 36081 1 177 . 1 1 19 19 PRO HA H 1 4.130 . . 1 . . . . A 19 PRO HA . 36081 1 178 . 1 1 19 19 PRO HB2 H 1 2.289 . . 1 . . . . A 19 PRO HB2 . 36081 1 179 . 1 1 19 19 PRO HG2 H 1 1.983 . . 1 . . . . A 19 PRO HG2 . 36081 1 180 . 1 1 19 19 PRO HD2 H 1 3.734 . . 1 . . . . A 19 PRO HD2 . 36081 1 181 . 1 1 19 19 PRO HD3 H 1 3.734 . . 1 . . . . A 19 PRO HD3 . 36081 1 182 . 1 1 19 19 PRO C C 13 175.304 . . 1 . . . . A 19 PRO C . 36081 1 183 . 1 1 19 19 PRO CA C 13 65.289 . . 1 . . . . A 19 PRO CA . 36081 1 184 . 1 1 19 19 PRO CB C 13 31.815 . . 1 . . . . A 19 PRO CB . 36081 1 185 . 1 1 19 19 PRO CG C 13 28.154 . . 1 . . . . A 19 PRO CG . 36081 1 186 . 1 1 19 19 PRO CD C 13 50.537 . . 1 . . . . A 19 PRO CD . 36081 1 187 . 1 1 20 20 SER H H 1 7.120 . . 1 . . . . A 20 SER H . 36081 1 188 . 1 1 20 20 SER HA H 1 4.116 . . 1 . . . . A 20 SER HA . 36081 1 189 . 1 1 20 20 SER HB2 H 1 3.777 . . 1 . . . . A 20 SER HB2 . 36081 1 190 . 1 1 20 20 SER HB3 H 1 3.777 . . 1 . . . . A 20 SER HB3 . 36081 1 191 . 1 1 20 20 SER C C 13 174.451 . . 1 . . . . A 20 SER C . 36081 1 192 . 1 1 20 20 SER CA C 13 57.342 . . 1 . . . . A 20 SER CA . 36081 1 193 . 1 1 20 20 SER CB C 13 63.534 . . 1 . . . . A 20 SER CB . 36081 1 194 . 1 1 20 20 SER N N 15 104.392 . . 1 . . . . A 20 SER N . 36081 1 195 . 1 1 21 21 ASP H H 1 7.987 . . 1 . . . . A 21 ASP H . 36081 1 196 . 1 1 21 21 ASP HA H 1 4.681 . . 1 . . . . A 21 ASP HA . 36081 1 197 . 1 1 21 21 ASP HB2 H 1 2.484 . . 1 . . . . A 21 ASP HB2 . 36081 1 198 . 1 1 21 21 ASP HB3 H 1 2.911 . . 1 . . . . A 21 ASP HB3 . 36081 1 199 . 1 1 21 21 ASP C C 13 176.296 . . 1 . . . . A 21 ASP C . 36081 1 200 . 1 1 21 21 ASP CA C 13 55.731 . . 1 . . . . A 21 ASP CA . 36081 1 201 . 1 1 21 21 ASP CB C 13 40.899 . . 1 . . . . A 21 ASP CB . 36081 1 202 . 1 1 21 21 ASP N N 15 123.782 . . 1 . . . . A 21 ASP N . 36081 1 203 . 1 1 22 22 THR H H 1 8.027 . . 1 . . . . A 22 THR H . 36081 1 204 . 1 1 22 22 THR HA H 1 4.842 . . 1 . . . . A 22 THR HA . 36081 1 205 . 1 1 22 22 THR HB H 1 4.034 . . 1 . . . . A 22 THR HB . 36081 1 206 . 1 1 22 22 THR HG21 H 1 1.131 . . 1 . . . . A 22 THR HG21 . 36081 1 207 . 1 1 22 22 THR HG22 H 1 1.131 . . 1 . . . . A 22 THR HG22 . 36081 1 208 . 1 1 22 22 THR HG23 H 1 1.131 . . 1 . . . . A 22 THR HG23 . 36081 1 209 . 1 1 22 22 THR C C 13 176.427 . . 1 . . . . A 22 THR C . 36081 1 210 . 1 1 22 22 THR CA C 13 59.855 . . 1 . . . . A 22 THR CA . 36081 1 211 . 1 1 22 22 THR CB C 13 71.283 . . 1 . . . . A 22 THR CB . 36081 1 212 . 1 1 22 22 THR CG2 C 13 22.442 . . 1 . . . . A 22 THR CG2 . 36081 1 213 . 1 1 22 22 THR N N 15 109.360 . . 1 . . . . A 22 THR N . 36081 1 214 . 1 1 23 23 ILE H H 1 8.484 . . 1 . . . . A 23 ILE H . 36081 1 215 . 1 1 23 23 ILE HG12 H 1 1.815 . . 1 . . . . A 23 ILE HG12 . 36081 1 216 . 1 1 23 23 ILE HG13 H 1 1.261 . . 1 . . . . A 23 ILE HG13 . 36081 1 217 . 1 1 23 23 ILE CA C 13 62.603 . . 1 . . . . A 23 ILE CA . 36081 1 218 . 1 1 23 23 ILE CB C 13 34.673 . . 1 . . . . A 23 ILE CB . 36081 1 219 . 1 1 23 23 ILE CG1 C 13 28.383 . . 1 . . . . A 23 ILE CG1 . 36081 1 220 . 1 1 23 23 ILE N N 15 121.225 . . 1 . . . . A 23 ILE N . 36081 1 221 . 1 1 24 24 GLU HA H 1 3.859 . . 1 . . . . A 24 GLU HA . 36081 1 222 . 1 1 24 24 GLU HB2 H 1 1.989 . . 1 . . . . A 24 GLU HB2 . 36081 1 223 . 1 1 24 24 GLU HG2 H 1 2.338 . . 1 . . . . A 24 GLU HG2 . 36081 1 224 . 1 1 24 24 GLU C C 13 178.910 . . 1 . . . . A 24 GLU C . 36081 1 225 . 1 1 24 24 GLU CA C 13 60.756 . . 1 . . . . A 24 GLU CA . 36081 1 226 . 1 1 24 24 GLU CB C 13 28.744 . . 1 . . . . A 24 GLU CB . 36081 1 227 . 1 1 25 25 ASN H H 1 7.952 . . 1 . . . . A 25 ASN H . 36081 1 228 . 1 1 25 25 ASN HA H 1 4.528 . . 1 . . . . A 25 ASN HA . 36081 1 229 . 1 1 25 25 ASN HB2 H 1 2.823 . . 1 . . . . A 25 ASN HB2 . 36081 1 230 . 1 1 25 25 ASN HB3 H 1 3.153 . . 1 . . . . A 25 ASN HB3 . 36081 1 231 . 1 1 25 25 ASN CA C 13 55.990 . . 1 . . . . A 25 ASN CA . 36081 1 232 . 1 1 25 25 ASN CB C 13 38.335 . . 1 . . . . A 25 ASN CB . 36081 1 233 . 1 1 25 25 ASN N N 15 121.433 . . 1 . . . . A 25 ASN N . 36081 1 234 . 1 1 26 26 VAL H H 1 8.059 . . 1 . . . . A 26 VAL H . 36081 1 235 . 1 1 26 26 VAL HA H 1 3.351 . . 1 . . . . A 26 VAL HA . 36081 1 236 . 1 1 26 26 VAL HB H 1 2.310 . . 1 . . . . A 26 VAL HB . 36081 1 237 . 1 1 26 26 VAL HG11 H 1 0.939 . . 1 . . . . A 26 VAL HG11 . 36081 1 238 . 1 1 26 26 VAL HG12 H 1 0.939 . . 1 . . . . A 26 VAL HG12 . 36081 1 239 . 1 1 26 26 VAL HG13 H 1 0.939 . . 1 . . . . A 26 VAL HG13 . 36081 1 240 . 1 1 26 26 VAL HG21 H 1 0.668 . . 1 . . . . A 26 VAL HG21 . 36081 1 241 . 1 1 26 26 VAL HG22 H 1 0.668 . . 1 . . . . A 26 VAL HG22 . 36081 1 242 . 1 1 26 26 VAL HG23 H 1 0.668 . . 1 . . . . A 26 VAL HG23 . 36081 1 243 . 1 1 26 26 VAL C C 13 177.838 . . 1 . . . . A 26 VAL C . 36081 1 244 . 1 1 26 26 VAL CA C 13 67.692 . . 1 . . . . A 26 VAL CA . 36081 1 245 . 1 1 26 26 VAL CB C 13 30.798 . . 1 . . . . A 26 VAL CB . 36081 1 246 . 1 1 26 26 VAL CG1 C 13 21.799 . . 1 . . . . A 26 VAL CG1 . 36081 1 247 . 1 1 26 26 VAL CG2 C 13 23.630 . . 1 . . . . A 26 VAL CG2 . 36081 1 248 . 1 1 26 26 VAL N N 15 122.241 . . 1 . . . . A 26 VAL N . 36081 1 249 . 1 1 27 27 LYS H H 1 8.561 . . 1 . . . . A 27 LYS H . 36081 1 250 . 1 1 27 27 LYS HA H 1 4.555 . . 1 . . . . A 27 LYS HA . 36081 1 251 . 1 1 27 27 LYS HB2 H 1 1.962 . . 1 . . . . A 27 LYS HB2 . 36081 1 252 . 1 1 27 27 LYS HG2 H 1 1.439 . . 1 . . . . A 27 LYS HG2 . 36081 1 253 . 1 1 27 27 LYS C C 13 180.457 . . 1 . . . . A 27 LYS C . 36081 1 254 . 1 1 27 27 LYS CA C 13 59.206 . . 1 . . . . A 27 LYS CA . 36081 1 255 . 1 1 27 27 LYS CB C 13 33.761 . . 1 . . . . A 27 LYS CB . 36081 1 256 . 1 1 27 27 LYS CG C 13 26.197 . . 1 . . . . A 27 LYS CG . 36081 1 257 . 1 1 27 27 LYS CD C 13 30.653 . . 1 . . . . A 27 LYS CD . 36081 1 258 . 1 1 27 27 LYS N N 15 118.803 . . 1 . . . . A 27 LYS N . 36081 1 259 . 1 1 28 28 ALA H H 1 8.054 . . 1 . . . . A 28 ALA H . 36081 1 260 . 1 1 28 28 ALA HA H 1 4.131 . . 1 . . . . A 28 ALA HA . 36081 1 261 . 1 1 28 28 ALA HB1 H 1 1.599 . . 1 . . . . A 28 ALA HB1 . 36081 1 262 . 1 1 28 28 ALA HB2 H 1 1.599 . . 1 . . . . A 28 ALA HB2 . 36081 1 263 . 1 1 28 28 ALA HB3 H 1 1.599 . . 1 . . . . A 28 ALA HB3 . 36081 1 264 . 1 1 28 28 ALA C C 13 180.160 . . 1 . . . . A 28 ALA C . 36081 1 265 . 1 1 28 28 ALA CA C 13 55.464 . . 1 . . . . A 28 ALA CA . 36081 1 266 . 1 1 28 28 ALA CB C 13 17.658 . . 1 . . . . A 28 ALA CB . 36081 1 267 . 1 1 28 28 ALA N N 15 123.595 . . 1 . . . . A 28 ALA N . 36081 1 268 . 1 1 29 29 LYS H H 1 7.819 . . 1 . . . . A 29 LYS H . 36081 1 269 . 1 1 29 29 LYS HA H 1 4.158 . . 1 . . . . A 29 LYS HA . 36081 1 270 . 1 1 29 29 LYS HB2 H 1 2.047 . . 1 . . . . A 29 LYS HB2 . 36081 1 271 . 1 1 29 29 LYS HD2 H 1 1.767 . . 1 . . . . A 29 LYS HD2 . 36081 1 272 . 1 1 29 29 LYS HE2 H 1 3.352 . . 1 . . . . A 29 LYS HE2 . 36081 1 273 . 1 1 29 29 LYS C C 13 175.106 . . 1 . . . . A 29 LYS C . 36081 1 274 . 1 1 29 29 LYS CA C 13 59.689 . . 1 . . . . A 29 LYS CA . 36081 1 275 . 1 1 29 29 LYS CB C 13 33.252 . . 1 . . . . A 29 LYS CB . 36081 1 276 . 1 1 29 29 LYS CG C 13 26.461 . . 1 . . . . A 29 LYS CG . 36081 1 277 . 1 1 29 29 LYS CD C 13 30.311 . . 1 . . . . A 29 LYS CD . 36081 1 278 . 1 1 29 29 LYS N N 15 120.032 . . 1 . . . . A 29 LYS N . 36081 1 279 . 1 1 30 30 ILE H H 1 8.203 . . 1 . . . . A 30 ILE H . 36081 1 280 . 1 1 30 30 ILE HA H 1 3.473 . . 1 . . . . A 30 ILE HA . 36081 1 281 . 1 1 30 30 ILE HB H 1 1.593 . . 1 . . . . A 30 ILE HB . 36081 1 282 . 1 1 30 30 ILE HG12 H 1 0.867 . . 1 . . . . A 30 ILE HG12 . 36081 1 283 . 1 1 30 30 ILE HG21 H 1 0.665 . . 1 . . . . A 30 ILE HG21 . 36081 1 284 . 1 1 30 30 ILE HG22 H 1 0.665 . . 1 . . . . A 30 ILE HG22 . 36081 1 285 . 1 1 30 30 ILE HG23 H 1 0.665 . . 1 . . . . A 30 ILE HG23 . 36081 1 286 . 1 1 30 30 ILE HD11 H 1 0.692 . . 1 . . . . A 30 ILE HD11 . 36081 1 287 . 1 1 30 30 ILE HD12 H 1 0.692 . . 1 . . . . A 30 ILE HD12 . 36081 1 288 . 1 1 30 30 ILE HD13 H 1 0.692 . . 1 . . . . A 30 ILE HD13 . 36081 1 289 . 1 1 30 30 ILE C C 13 178.112 . . 1 . . . . A 30 ILE C . 36081 1 290 . 1 1 30 30 ILE CA C 13 66.141 . . 1 . . . . A 30 ILE CA . 36081 1 291 . 1 1 30 30 ILE CB C 13 36.712 . . 1 . . . . A 30 ILE CB . 36081 1 292 . 1 1 30 30 ILE CG1 C 13 27.600 . . 1 . . . . A 30 ILE CG1 . 36081 1 293 . 1 1 30 30 ILE CG2 C 13 17.213 . . 1 . . . . A 30 ILE CG2 . 36081 1 294 . 1 1 30 30 ILE CD1 C 13 15.126 . . 1 . . . . A 30 ILE CD1 . 36081 1 295 . 1 1 30 30 ILE N N 15 121.126 . . 1 . . . . A 30 ILE N . 36081 1 296 . 1 1 31 31 GLN H H 1 8.622 . . 1 . . . . A 31 GLN H . 36081 1 297 . 1 1 31 31 GLN HA H 1 3.784 . . 1 . . . . A 31 GLN HA . 36081 1 298 . 1 1 31 31 GLN HB2 H 1 1.922 . . 1 . . . . A 31 GLN HB2 . 36081 1 299 . 1 1 31 31 GLN HG2 H 1 2.291 . . 1 . . . . A 31 GLN HG2 . 36081 1 300 . 1 1 31 31 GLN C C 13 178.759 . . 1 . . . . A 31 GLN C . 36081 1 301 . 1 1 31 31 GLN CA C 13 60.073 . . 1 . . . . A 31 GLN CA . 36081 1 302 . 1 1 31 31 GLN CB C 13 27.604 . . 1 . . . . A 31 GLN CB . 36081 1 303 . 1 1 31 31 GLN N N 15 123.692 . . 1 . . . . A 31 GLN N . 36081 1 304 . 1 1 32 32 ASP H H 1 7.983 . . 1 . . . . A 32 ASP H . 36081 1 305 . 1 1 32 32 ASP HA H 1 4.286 . . 1 . . . . A 32 ASP HA . 36081 1 306 . 1 1 32 32 ASP HB2 H 1 2.764 . . 1 . . . . A 32 ASP HB2 . 36081 1 307 . 1 1 32 32 ASP HB3 H 1 2.764 . . 1 . . . . A 32 ASP HB3 . 36081 1 308 . 1 1 32 32 ASP C C 13 177.188 . . 1 . . . . A 32 ASP C . 36081 1 309 . 1 1 32 32 ASP CA C 13 57.395 . . 1 . . . . A 32 ASP CA . 36081 1 310 . 1 1 32 32 ASP CB C 13 41.077 . . 1 . . . . A 32 ASP CB . 36081 1 311 . 1 1 32 32 ASP N N 15 119.830 . . 1 . . . . A 32 ASP N . 36081 1 312 . 1 1 33 33 LYS H H 1 7.401 . . 1 . . . . A 33 LYS H . 36081 1 313 . 1 1 33 33 LYS HA H 1 4.294 . . 1 . . . . A 33 LYS HA . 36081 1 314 . 1 1 33 33 LYS HB2 H 1 1.922 . . 1 . . . . A 33 LYS HB2 . 36081 1 315 . 1 1 33 33 LYS HD2 H 1 1.611 . . 1 . . . . A 33 LYS HD2 . 36081 1 316 . 1 1 33 33 LYS C C 13 177.745 . . 1 . . . . A 33 LYS C . 36081 1 317 . 1 1 33 33 LYS CA C 13 58.114 . . 1 . . . . A 33 LYS CA . 36081 1 318 . 1 1 33 33 LYS CB C 13 33.933 . . 1 . . . . A 33 LYS CB . 36081 1 319 . 1 1 33 33 LYS CG C 13 25.302 . . 1 . . . . A 33 LYS CG . 36081 1 320 . 1 1 33 33 LYS CD C 13 29.012 . . 1 . . . . A 33 LYS CD . 36081 1 321 . 1 1 33 33 LYS CE C 13 42.372 . . 1 . . . . A 33 LYS CE . 36081 1 322 . 1 1 33 33 LYS N N 15 115.593 . . 1 . . . . A 33 LYS N . 36081 1 323 . 1 1 34 34 GLU H H 1 8.733 . . 1 . . . . A 34 GLU H . 36081 1 324 . 1 1 34 34 GLU HA H 1 4.546 . . 1 . . . . A 34 GLU HA . 36081 1 325 . 1 1 34 34 GLU HB2 H 1 1.660 . . 1 . . . . A 34 GLU HB2 . 36081 1 326 . 1 1 34 34 GLU HB3 H 1 2.239 . . 1 . . . . A 34 GLU HB3 . 36081 1 327 . 1 1 34 34 GLU HG2 H 1 2.124 . . 1 . . . . A 34 GLU HG2 . 36081 1 328 . 1 1 34 34 GLU C C 13 177.915 . . 1 . . . . A 34 GLU C . 36081 1 329 . 1 1 34 34 GLU CA C 13 55.395 . . 1 . . . . A 34 GLU CA . 36081 1 330 . 1 1 34 34 GLU CB C 13 33.333 . . 1 . . . . A 34 GLU CB . 36081 1 331 . 1 1 34 34 GLU CG C 13 36.522 . . 1 . . . . A 34 GLU CG . 36081 1 332 . 1 1 34 34 GLU N N 15 114.420 . . 1 . . . . A 34 GLU N . 36081 1 333 . 1 1 35 35 GLY H H 1 8.519 . . 1 . . . . A 35 GLY H . 36081 1 334 . 1 1 35 35 GLY HA2 H 1 4.086 . . 1 . . . . A 35 GLY HA2 . 36081 1 335 . 1 1 35 35 GLY HA3 H 1 3.910 . . 1 . . . . A 35 GLY HA3 . 36081 1 336 . 1 1 35 35 GLY C C 13 173.875 . . 1 . . . . A 35 GLY C . 36081 1 337 . 1 1 35 35 GLY CA C 13 46.038 . . 1 . . . . A 35 GLY CA . 36081 1 338 . 1 1 35 35 GLY N N 15 109.042 . . 1 . . . . A 35 GLY N . 36081 1 339 . 1 1 36 36 ILE H H 1 6.158 . . 1 . . . . A 36 ILE H . 36081 1 340 . 1 1 36 36 ILE HA H 1 4.413 . . 1 . . . . A 36 ILE HA . 36081 1 341 . 1 1 36 36 ILE HB H 1 1.372 . . 1 . . . . A 36 ILE HB . 36081 1 342 . 1 1 36 36 ILE HG12 H 1 1.071 . . 1 . . . . A 36 ILE HG12 . 36081 1 343 . 1 1 36 36 ILE HD11 H 1 0.771 . . 1 . . . . A 36 ILE HD11 . 36081 1 344 . 1 1 36 36 ILE HD12 H 1 0.771 . . 1 . . . . A 36 ILE HD12 . 36081 1 345 . 1 1 36 36 ILE HD13 H 1 0.771 . . 1 . . . . A 36 ILE HD13 . 36081 1 346 . 1 1 36 36 ILE CA C 13 57.799 . . 1 . . . . A 36 ILE CA . 36081 1 347 . 1 1 36 36 ILE CB C 13 40.497 . . 1 . . . . A 36 ILE CB . 36081 1 348 . 1 1 36 36 ILE CD1 C 13 13.615 . . 1 . . . . A 36 ILE CD1 . 36081 1 349 . 1 1 36 36 ILE N N 15 120.436 . . 1 . . . . A 36 ILE N . 36081 1 350 . 1 1 38 38 PRO HA H 1 4.082 . . 1 . . . . A 38 PRO HA . 36081 1 351 . 1 1 38 38 PRO HB2 H 1 2.042 . . 1 . . . . A 38 PRO HB2 . 36081 1 352 . 1 1 38 38 PRO HB3 H 1 2.216 . . 1 . . . . A 38 PRO HB3 . 36081 1 353 . 1 1 38 38 PRO HG2 H 1 1.589 . . 1 . . . . A 38 PRO HG2 . 36081 1 354 . 1 1 38 38 PRO HD2 H 1 3.683 . . 1 . . . . A 38 PRO HD2 . 36081 1 355 . 1 1 38 38 PRO HD3 H 1 3.683 . . 1 . . . . A 38 PRO HD3 . 36081 1 356 . 1 1 38 38 PRO C C 13 178.204 . . 1 . . . . A 38 PRO C . 36081 1 357 . 1 1 38 38 PRO CA C 13 66.264 . . 1 . . . . A 38 PRO CA . 36081 1 358 . 1 1 38 38 PRO CB C 13 32.916 . . 1 . . . . A 38 PRO CB . 36081 1 359 . 1 1 38 38 PRO CG C 13 27.798 . . 1 . . . . A 38 PRO CG . 36081 1 360 . 1 1 38 38 PRO CD C 13 51.144 . . 1 . . . . A 38 PRO CD . 36081 1 361 . 1 1 39 39 ASP H H 1 8.573 . . 1 . . . . A 39 ASP H . 36081 1 362 . 1 1 39 39 ASP HA H 1 4.389 . . 1 . . . . A 39 ASP HA . 36081 1 363 . 1 1 39 39 ASP HB2 H 1 2.694 . . 1 . . . . A 39 ASP HB2 . 36081 1 364 . 1 1 39 39 ASP HB3 H 1 2.694 . . 1 . . . . A 39 ASP HB3 . 36081 1 365 . 1 1 39 39 ASP C C 13 177.018 . . 1 . . . . A 39 ASP C . 36081 1 366 . 1 1 39 39 ASP CA C 13 55.780 . . 1 . . . . A 39 ASP CA . 36081 1 367 . 1 1 39 39 ASP CB C 13 39.796 . . 1 . . . . A 39 ASP CB . 36081 1 368 . 1 1 39 39 ASP N N 15 113.713 . . 1 . . . . A 39 ASP N . 36081 1 369 . 1 1 40 40 GLN H H 1 7.841 . . 1 . . . . A 40 GLN H . 36081 1 370 . 1 1 40 40 GLN HA H 1 4.345 . . 1 . . . . A 40 GLN HA . 36081 1 371 . 1 1 40 40 GLN HB2 H 1 1.818 . . 1 . . . . A 40 GLN HB2 . 36081 1 372 . 1 1 40 40 GLN HG2 H 1 2.398 . . 1 . . . . A 40 GLN HG2 . 36081 1 373 . 1 1 40 40 GLN C C 13 175.460 . . 1 . . . . A 40 GLN C . 36081 1 374 . 1 1 40 40 GLN CA C 13 55.586 . . 1 . . . . A 40 GLN CA . 36081 1 375 . 1 1 40 40 GLN CB C 13 30.037 . . 1 . . . . A 40 GLN CB . 36081 1 376 . 1 1 40 40 GLN CG C 13 34.118 . . 1 . . . . A 40 GLN CG . 36081 1 377 . 1 1 40 40 GLN N N 15 116.852 . . 1 . . . . A 40 GLN N . 36081 1 378 . 1 1 41 41 GLN H H 1 7.385 . . 1 . . . . A 41 GLN H . 36081 1 379 . 1 1 41 41 GLN HA H 1 4.126 . . 1 . . . . A 41 GLN HA . 36081 1 380 . 1 1 41 41 GLN HB2 H 1 1.891 . . 1 . . . . A 41 GLN HB2 . 36081 1 381 . 1 1 41 41 GLN HG2 H 1 2.494 . . 1 . . . . A 41 GLN HG2 . 36081 1 382 . 1 1 41 41 GLN HE21 H 1 6.467 . . 1 . . . . A 41 GLN HE21 . 36081 1 383 . 1 1 41 41 GLN C C 13 176.292 . . 1 . . . . A 41 GLN C . 36081 1 384 . 1 1 41 41 GLN CA C 13 56.983 . . 1 . . . . A 41 GLN CA . 36081 1 385 . 1 1 41 41 GLN CB C 13 31.200 . . 1 . . . . A 41 GLN CB . 36081 1 386 . 1 1 41 41 GLN CG C 13 33.727 . . 1 . . . . A 41 GLN CG . 36081 1 387 . 1 1 41 41 GLN N N 15 118.012 . . 1 . . . . A 41 GLN N . 36081 1 388 . 1 1 42 42 ARG H H 1 8.672 . . 1 . . . . A 42 ARG H . 36081 1 389 . 1 1 42 42 ARG HA H 1 4.452 . . 1 . . . . A 42 ARG HA . 36081 1 390 . 1 1 42 42 ARG HB2 H 1 1.569 . . 1 . . . . A 42 ARG HB2 . 36081 1 391 . 1 1 42 42 ARG HG2 H 1 1.382 . . 1 . . . . A 42 ARG HG2 . 36081 1 392 . 1 1 42 42 ARG HD2 H 1 3.067 . . 1 . . . . A 42 ARG HD2 . 36081 1 393 . 1 1 42 42 ARG HD3 H 1 3.067 . . 1 . . . . A 42 ARG HD3 . 36081 1 394 . 1 1 42 42 ARG C C 13 173.755 . . 1 . . . . A 42 ARG C . 36081 1 395 . 1 1 42 42 ARG CA C 13 54.965 . . 1 . . . . A 42 ARG CA . 36081 1 396 . 1 1 42 42 ARG CB C 13 31.607 . . 1 . . . . A 42 ARG CB . 36081 1 397 . 1 1 42 42 ARG CG C 13 27.059 . . 1 . . . . A 42 ARG CG . 36081 1 398 . 1 1 42 42 ARG CD C 13 43.784 . . 1 . . . . A 42 ARG CD . 36081 1 399 . 1 1 42 42 ARG N N 15 123.053 . . 1 . . . . A 42 ARG N . 36081 1 400 . 1 1 43 43 LEU H H 1 8.897 . . 1 . . . . A 43 LEU H . 36081 1 401 . 1 1 43 43 LEU HA H 1 5.151 . . 1 . . . . A 43 LEU HA . 36081 1 402 . 1 1 43 43 LEU HB2 H 1 1.115 . . 1 . . . . A 43 LEU HB2 . 36081 1 403 . 1 1 43 43 LEU HB3 H 1 1.561 . . 1 . . . . A 43 LEU HB3 . 36081 1 404 . 1 1 43 43 LEU HD11 H 1 1.128 . . 1 . . . . A 43 LEU HD11 . 36081 1 405 . 1 1 43 43 LEU HD12 H 1 1.128 . . 1 . . . . A 43 LEU HD12 . 36081 1 406 . 1 1 43 43 LEU HD13 H 1 1.128 . . 1 . . . . A 43 LEU HD13 . 36081 1 407 . 1 1 43 43 LEU HD21 H 1 0.728 . . 1 . . . . A 43 LEU HD21 . 36081 1 408 . 1 1 43 43 LEU HD22 H 1 0.728 . . 1 . . . . A 43 LEU HD22 . 36081 1 409 . 1 1 43 43 LEU HD23 H 1 0.728 . . 1 . . . . A 43 LEU HD23 . 36081 1 410 . 1 1 43 43 LEU C C 13 175.149 . . 1 . . . . A 43 LEU C . 36081 1 411 . 1 1 43 43 LEU CA C 13 53.149 . . 1 . . . . A 43 LEU CA . 36081 1 412 . 1 1 43 43 LEU CB C 13 44.774 . . 1 . . . . A 43 LEU CB . 36081 1 413 . 1 1 43 43 LEU CD1 C 13 24.024 . . 1 . . . . A 43 LEU CD1 . 36081 1 414 . 1 1 43 43 LEU CD2 C 13 26.610 . . 1 . . . . A 43 LEU CD2 . 36081 1 415 . 1 1 43 43 LEU N N 15 124.567 . . 1 . . . . A 43 LEU N . 36081 1 416 . 1 1 44 44 ILE H H 1 9.201 . . 1 . . . . A 44 ILE H . 36081 1 417 . 1 1 44 44 ILE HA H 1 4.754 . . 1 . . . . A 44 ILE HA . 36081 1 418 . 1 1 44 44 ILE HB H 1 1.784 . . 1 . . . . A 44 ILE HB . 36081 1 419 . 1 1 44 44 ILE HG12 H 1 1.134 . . 1 . . . . A 44 ILE HG12 . 36081 1 420 . 1 1 44 44 ILE HG13 H 1 1.134 . . 1 . . . . A 44 ILE HG13 . 36081 1 421 . 1 1 44 44 ILE HG21 H 1 0.656 . . 1 . . . . A 44 ILE HG21 . 36081 1 422 . 1 1 44 44 ILE HG22 H 1 0.656 . . 1 . . . . A 44 ILE HG22 . 36081 1 423 . 1 1 44 44 ILE HG23 H 1 0.656 . . 1 . . . . A 44 ILE HG23 . 36081 1 424 . 1 1 44 44 ILE HD11 H 1 0.650 . . 1 . . . . A 44 ILE HD11 . 36081 1 425 . 1 1 44 44 ILE HD12 H 1 0.650 . . 1 . . . . A 44 ILE HD12 . 36081 1 426 . 1 1 44 44 ILE HD13 H 1 0.650 . . 1 . . . . A 44 ILE HD13 . 36081 1 427 . 1 1 44 44 ILE C C 13 175.444 . . 1 . . . . A 44 ILE C . 36081 1 428 . 1 1 44 44 ILE CA C 13 59.257 . . 1 . . . . A 44 ILE CA . 36081 1 429 . 1 1 44 44 ILE CB C 13 39.656 . . 1 . . . . A 44 ILE CB . 36081 1 430 . 1 1 44 44 ILE CG1 C 13 27.360 . . 1 . . . . A 44 ILE CG1 . 36081 1 431 . 1 1 44 44 ILE CG2 C 13 17.885 . . 1 . . . . A 44 ILE CG2 . 36081 1 432 . 1 1 44 44 ILE CD1 C 13 12.308 . . 1 . . . . A 44 ILE CD1 . 36081 1 433 . 1 1 44 44 ILE N N 15 123.560 . . 1 . . . . A 44 ILE N . 36081 1 434 . 1 1 45 45 PHE H H 1 9.065 . . 1 . . . . A 45 PHE H . 36081 1 435 . 1 1 45 45 PHE HA H 1 5.083 . . 1 . . . . A 45 PHE HA . 36081 1 436 . 1 1 45 45 PHE HB2 H 1 2.833 . . 1 . . . . A 45 PHE HB2 . 36081 1 437 . 1 1 45 45 PHE HB3 H 1 2.861 . . 1 . . . . A 45 PHE HB3 . 36081 1 438 . 1 1 45 45 PHE HD1 H 1 7.286 . . 1 . . . . A 45 PHE HD1 . 36081 1 439 . 1 1 45 45 PHE HD2 H 1 7.286 . . 1 . . . . A 45 PHE HD2 . 36081 1 440 . 1 1 45 45 PHE CA C 13 55.586 . . 1 . . . . A 45 PHE CA . 36081 1 441 . 1 1 45 45 PHE CB C 13 42.742 . . 1 . . . . A 45 PHE CB . 36081 1 442 . 1 1 45 45 PHE N N 15 127.584 . . 1 . . . . A 45 PHE N . 36081 1 443 . 1 1 46 46 ALA HA H 1 3.724 . . 1 . . . . A 46 ALA HA . 36081 1 444 . 1 1 46 46 ALA HB1 H 1 0.833 . . 1 . . . . A 46 ALA HB1 . 36081 1 445 . 1 1 46 46 ALA HB2 H 1 0.833 . . 1 . . . . A 46 ALA HB2 . 36081 1 446 . 1 1 46 46 ALA HB3 H 1 0.833 . . 1 . . . . A 46 ALA HB3 . 36081 1 447 . 1 1 46 46 ALA C C 13 177.288 . . 1 . . . . A 46 ALA C . 36081 1 448 . 1 1 46 46 ALA CA C 13 52.616 . . 1 . . . . A 46 ALA CA . 36081 1 449 . 1 1 46 46 ALA CB C 13 16.396 . . 1 . . . . A 46 ALA CB . 36081 1 450 . 1 1 47 47 GLY H H 1 8.071 . . 1 . . . . A 47 GLY H . 36081 1 451 . 1 1 47 47 GLY HA2 H 1 4.113 . . 1 . . . . A 47 GLY HA2 . 36081 1 452 . 1 1 47 47 GLY HA3 H 1 3.434 . . 1 . . . . A 47 GLY HA3 . 36081 1 453 . 1 1 47 47 GLY C C 13 178.247 . . 1 . . . . A 47 GLY C . 36081 1 454 . 1 1 47 47 GLY CA C 13 45.384 . . 1 . . . . A 47 GLY CA . 36081 1 455 . 1 1 47 47 GLY N N 15 102.587 . . 1 . . . . A 47 GLY N . 36081 1 456 . 1 1 48 48 LYS H H 1 8.062 . . 1 . . . . A 48 LYS H . 36081 1 457 . 1 1 48 48 LYS HA H 1 4.587 . . 1 . . . . A 48 LYS HA . 36081 1 458 . 1 1 48 48 LYS HB2 H 1 1.879 . . 1 . . . . A 48 LYS HB2 . 36081 1 459 . 1 1 48 48 LYS HG2 H 1 1.491 . . 1 . . . . A 48 LYS HG2 . 36081 1 460 . 1 1 48 48 LYS C C 13 174.575 . . 1 . . . . A 48 LYS C . 36081 1 461 . 1 1 48 48 LYS CA C 13 54.583 . . 1 . . . . A 48 LYS CA . 36081 1 462 . 1 1 48 48 LYS CB C 13 34.439 . . 1 . . . . A 48 LYS CB . 36081 1 463 . 1 1 48 48 LYS CG C 13 24.691 . . 1 . . . . A 48 LYS CG . 36081 1 464 . 1 1 48 48 LYS CD C 13 29.325 . . 1 . . . . A 48 LYS CD . 36081 1 465 . 1 1 48 48 LYS CE C 13 42.042 . . 1 . . . . A 48 LYS CE . 36081 1 466 . 1 1 48 48 LYS N N 15 122.307 . . 1 . . . . A 48 LYS N . 36081 1 467 . 1 1 49 49 GLN H H 1 8.726 . . 1 . . . . A 49 GLN H . 36081 1 468 . 1 1 49 49 GLN HA H 1 4.564 . . 1 . . . . A 49 GLN HA . 36081 1 469 . 1 1 49 49 GLN HB2 H 1 1.963 . . 1 . . . . A 49 GLN HB2 . 36081 1 470 . 1 1 49 49 GLN HG2 H 1 2.222 . . 1 . . . . A 49 GLN HG2 . 36081 1 471 . 1 1 49 49 GLN C C 13 175.829 . . 1 . . . . A 49 GLN C . 36081 1 472 . 1 1 49 49 GLN CA C 13 55.865 . . 1 . . . . A 49 GLN CA . 36081 1 473 . 1 1 49 49 GLN CB C 13 29.193 . . 1 . . . . A 49 GLN CB . 36081 1 474 . 1 1 49 49 GLN CG C 13 34.766 . . 1 . . . . A 49 GLN CG . 36081 1 475 . 1 1 49 49 GLN N N 15 123.617 . . 1 . . . . A 49 GLN N . 36081 1 476 . 1 1 50 50 LEU H H 1 8.695 . . 1 . . . . A 50 LEU H . 36081 1 477 . 1 1 50 50 LEU HA H 1 4.050 . . 1 . . . . A 50 LEU HA . 36081 1 478 . 1 1 50 50 LEU HB2 H 1 1.035 . . 1 . . . . A 50 LEU HB2 . 36081 1 479 . 1 1 50 50 LEU HB3 H 1 1.382 . . 1 . . . . A 50 LEU HB3 . 36081 1 480 . 1 1 50 50 LEU HD21 H 1 0.484 . . 1 . . . . A 50 LEU HD21 . 36081 1 481 . 1 1 50 50 LEU HD22 H 1 0.484 . . 1 . . . . A 50 LEU HD22 . 36081 1 482 . 1 1 50 50 LEU HD23 H 1 0.484 . . 1 . . . . A 50 LEU HD23 . 36081 1 483 . 1 1 50 50 LEU C C 13 176.660 . . 1 . . . . A 50 LEU C . 36081 1 484 . 1 1 50 50 LEU CA C 13 54.614 . . 1 . . . . A 50 LEU CA . 36081 1 485 . 1 1 50 50 LEU CB C 13 41.553 . . 1 . . . . A 50 LEU CB . 36081 1 486 . 1 1 50 50 LEU CD1 C 13 20.323 . . 1 . . . . A 50 LEU CD1 . 36081 1 487 . 1 1 50 50 LEU CD2 C 13 25.835 . . 1 . . . . A 50 LEU CD2 . 36081 1 488 . 1 1 50 50 LEU N N 15 126.249 . . 1 . . . . A 50 LEU N . 36081 1 489 . 1 1 51 51 GLU H H 1 8.188 . . 1 . . . . A 51 GLU H . 36081 1 490 . 1 1 51 51 GLU HA H 1 4.480 . . 1 . . . . A 51 GLU HA . 36081 1 491 . 1 1 51 51 GLU HB2 H 1 2.327 . . 1 . . . . A 51 GLU HB2 . 36081 1 492 . 1 1 51 51 GLU HB3 H 1 1.906 . . 1 . . . . A 51 GLU HB3 . 36081 1 493 . 1 1 51 51 GLU HG2 H 1 2.356 . . 1 . . . . A 51 GLU HG2 . 36081 1 494 . 1 1 51 51 GLU HG3 H 1 2.307 . . 1 . . . . A 51 GLU HG3 . 36081 1 495 . 1 1 51 51 GLU C C 13 175.611 . . 1 . . . . A 51 GLU C . 36081 1 496 . 1 1 51 51 GLU CA C 13 55.917 . . 1 . . . . A 51 GLU CA . 36081 1 497 . 1 1 51 51 GLU CB C 13 31.976 . . 1 . . . . A 51 GLU CB . 36081 1 498 . 1 1 51 51 GLU CG C 13 36.566 . . 1 . . . . A 51 GLU CG . 36081 1 499 . 1 1 51 51 GLU N N 15 122.886 . . 1 . . . . A 51 GLU N . 36081 1 500 . 1 1 52 52 ASP H H 1 8.205 . . 1 . . . . A 52 ASP H . 36081 1 501 . 1 1 52 52 ASP CA C 13 56.619 . . 1 . . . . A 52 ASP CA . 36081 1 502 . 1 1 52 52 ASP CB C 13 40.604 . . 1 . . . . A 52 ASP CB . 36081 1 503 . 1 1 52 52 ASP N N 15 120.817 . . 1 . . . . A 52 ASP N . 36081 1 504 . 1 1 53 53 GLY HA2 H 1 4.028 . . 1 . . . . A 53 GLY HA2 . 36081 1 505 . 1 1 53 53 GLY HA3 H 1 4.028 . . 1 . . . . A 53 GLY HA3 . 36081 1 506 . 1 1 53 53 GLY C C 13 174.772 . . 1 . . . . A 53 GLY C . 36081 1 507 . 1 1 53 53 GLY CA C 13 45.179 . . 1 . . . . A 53 GLY CA . 36081 1 508 . 1 1 54 54 ARG H H 1 7.474 . . 1 . . . . A 54 ARG H . 36081 1 509 . 1 1 54 54 ARG HA H 1 4.707 . . 1 . . . . A 54 ARG HA . 36081 1 510 . 1 1 54 54 ARG HB2 H 1 2.220 . . 1 . . . . A 54 ARG HB2 . 36081 1 511 . 1 1 54 54 ARG HG2 H 1 1.601 . . 1 . . . . A 54 ARG HG2 . 36081 1 512 . 1 1 54 54 ARG HG3 H 1 1.843 . . 1 . . . . A 54 ARG HG3 . 36081 1 513 . 1 1 54 54 ARG HD2 H 1 2.911 . . 1 . . . . A 54 ARG HD2 . 36081 1 514 . 1 1 54 54 ARG C C 13 175.469 . . 1 . . . . A 54 ARG C . 36081 1 515 . 1 1 54 54 ARG CA C 13 54.373 . . 1 . . . . A 54 ARG CA . 36081 1 516 . 1 1 54 54 ARG CB C 13 32.574 . . 1 . . . . A 54 ARG CB . 36081 1 517 . 1 1 54 54 ARG CG C 13 27.553 . . 1 . . . . A 54 ARG CG . 36081 1 518 . 1 1 54 54 ARG CD C 13 42.958 . . 1 . . . . A 54 ARG CD . 36081 1 519 . 1 1 54 54 ARG N N 15 119.401 . . 1 . . . . A 54 ARG N . 36081 1 520 . 1 1 55 55 THR H H 1 8.807 . . 1 . . . . A 55 THR H . 36081 1 521 . 1 1 55 55 THR HA H 1 5.140 . . 1 . . . . A 55 THR HA . 36081 1 522 . 1 1 55 55 THR HB H 1 4.396 . . 1 . . . . A 55 THR HB . 36081 1 523 . 1 1 55 55 THR HG21 H 1 1.114 . . 1 . . . . A 55 THR HG21 . 36081 1 524 . 1 1 55 55 THR HG22 H 1 1.114 . . 1 . . . . A 55 THR HG22 . 36081 1 525 . 1 1 55 55 THR HG23 H 1 1.114 . . 1 . . . . A 55 THR HG23 . 36081 1 526 . 1 1 55 55 THR C C 13 176.546 . . 1 . . . . A 55 THR C . 36081 1 527 . 1 1 55 55 THR CA C 13 59.855 . . 1 . . . . A 55 THR CA . 36081 1 528 . 1 1 55 55 THR CB C 13 72.217 . . 1 . . . . A 55 THR CB . 36081 1 529 . 1 1 55 55 THR CG2 C 13 22.382 . . 1 . . . . A 55 THR CG2 . 36081 1 530 . 1 1 55 55 THR N N 15 109.771 . . 1 . . . . A 55 THR N . 36081 1 531 . 1 1 56 56 LEU H H 1 8.294 . . 1 . . . . A 56 LEU H . 36081 1 532 . 1 1 56 56 LEU HA H 1 4.053 . . 1 . . . . A 56 LEU HA . 36081 1 533 . 1 1 56 56 LEU HB2 H 1 1.223 . . 1 . . . . A 56 LEU HB2 . 36081 1 534 . 1 1 56 56 LEU HB3 H 1 2.016 . . 1 . . . . A 56 LEU HB3 . 36081 1 535 . 1 1 56 56 LEU HD11 H 1 0.718 . . 1 . . . . A 56 LEU HD11 . 36081 1 536 . 1 1 56 56 LEU HD12 H 1 0.718 . . 1 . . . . A 56 LEU HD12 . 36081 1 537 . 1 1 56 56 LEU HD13 H 1 0.718 . . 1 . . . . A 56 LEU HD13 . 36081 1 538 . 1 1 56 56 LEU HD21 H 1 1.627 . . 1 . . . . A 56 LEU HD21 . 36081 1 539 . 1 1 56 56 LEU HD22 H 1 1.627 . . 1 . . . . A 56 LEU HD22 . 36081 1 540 . 1 1 56 56 LEU HD23 H 1 1.627 . . 1 . . . . A 56 LEU HD23 . 36081 1 541 . 1 1 56 56 LEU C C 13 180.070 . . 1 . . . . A 56 LEU C . 36081 1 542 . 1 1 56 56 LEU CA C 13 58.554 . . 1 . . . . A 56 LEU CA . 36081 1 543 . 1 1 56 56 LEU CB C 13 40.880 . . 1 . . . . A 56 LEU CB . 36081 1 544 . 1 1 56 56 LEU CD1 C 13 22.704 . . 1 . . . . A 56 LEU CD1 . 36081 1 545 . 1 1 56 56 LEU CD2 C 13 26.572 . . 1 . . . . A 56 LEU CD2 . 36081 1 546 . 1 1 56 56 LEU N N 15 119.742 . . 1 . . . . A 56 LEU N . 36081 1 547 . 1 1 57 57 SER H H 1 8.342 . . 1 . . . . A 57 SER H . 36081 1 548 . 1 1 57 57 SER HA H 1 4.212 . . 1 . . . . A 57 SER HA . 36081 1 549 . 1 1 57 57 SER HB2 H 1 3.772 . . 1 . . . . A 57 SER HB2 . 36081 1 550 . 1 1 57 57 SER C C 13 176.827 . . 1 . . . . A 57 SER C . 36081 1 551 . 1 1 57 57 SER CA C 13 60.888 . . 1 . . . . A 57 SER CA . 36081 1 552 . 1 1 57 57 SER CB C 13 62.848 . . 1 . . . . A 57 SER CB . 36081 1 553 . 1 1 57 57 SER N N 15 112.611 . . 1 . . . . A 57 SER N . 36081 1 554 . 1 1 58 58 ASP H H 1 7.746 . . 1 . . . . A 58 ASP H . 36081 1 555 . 1 1 58 58 ASP HA H 1 4.246 . . 1 . . . . A 58 ASP HA . 36081 1 556 . 1 1 58 58 ASP HB2 H 1 2.237 . . 1 . . . . A 58 ASP HB2 . 36081 1 557 . 1 1 58 58 ASP HB3 H 1 2.969 . . 1 . . . . A 58 ASP HB3 . 36081 1 558 . 1 1 58 58 ASP C C 13 177.414 . . 1 . . . . A 58 ASP C . 36081 1 559 . 1 1 58 58 ASP CA C 13 57.250 . . 1 . . . . A 58 ASP CA . 36081 1 560 . 1 1 58 58 ASP CB C 13 40.533 . . 1 . . . . A 58 ASP CB . 36081 1 561 . 1 1 58 58 ASP N N 15 122.190 . . 1 . . . . A 58 ASP N . 36081 1 562 . 1 1 59 59 TYR H H 1 7.478 . . 1 . . . . A 59 TYR H . 36081 1 563 . 1 1 59 59 TYR HA H 1 4.572 . . 1 . . . . A 59 TYR HA . 36081 1 564 . 1 1 59 59 TYR HB2 H 1 2.476 . . 1 . . . . A 59 TYR HB2 . 36081 1 565 . 1 1 59 59 TYR HB3 H 1 3.363 . . 1 . . . . A 59 TYR HB3 . 36081 1 566 . 1 1 59 59 TYR HE1 H 1 6.837 . . 1 . . . . A 59 TYR HE1 . 36081 1 567 . 1 1 59 59 TYR HE2 H 1 6.837 . . 1 . . . . A 59 TYR HE2 . 36081 1 568 . 1 1 59 59 TYR C C 13 174.448 . . 1 . . . . A 59 TYR C . 36081 1 569 . 1 1 59 59 TYR CA C 13 58.529 . . 1 . . . . A 59 TYR CA . 36081 1 570 . 1 1 59 59 TYR CB C 13 39.830 . . 1 . . . . A 59 TYR CB . 36081 1 571 . 1 1 59 59 TYR N N 15 115.801 . . 1 . . . . A 59 TYR N . 36081 1 572 . 1 1 60 60 ASN H H 1 8.115 . . 1 . . . . A 60 ASN H . 36081 1 573 . 1 1 60 60 ASN HA H 1 4.302 . . 1 . . . . A 60 ASN HA . 36081 1 574 . 1 1 60 60 ASN HB2 H 1 2.734 . . 1 . . . . A 60 ASN HB2 . 36081 1 575 . 1 1 60 60 ASN HB3 H 1 3.263 . . 1 . . . . A 60 ASN HB3 . 36081 1 576 . 1 1 60 60 ASN C C 13 174.073 . . 1 . . . . A 60 ASN C . 36081 1 577 . 1 1 60 60 ASN CA C 13 54.097 . . 1 . . . . A 60 ASN CA . 36081 1 578 . 1 1 60 60 ASN CB C 13 37.389 . . 1 . . . . A 60 ASN CB . 36081 1 579 . 1 1 60 60 ASN N N 15 116.040 . . 1 . . . . A 60 ASN N . 36081 1 580 . 1 1 61 61 ILE H H 1 7.126 . . 1 . . . . A 61 ILE H . 36081 1 581 . 1 1 61 61 ILE HA H 1 3.916 . . 1 . . . . A 61 ILE HA . 36081 1 582 . 1 1 61 61 ILE HB H 1 1.838 . . 1 . . . . A 61 ILE HB . 36081 1 583 . 1 1 61 61 ILE HG13 H 1 0.935 . . 1 . . . . A 61 ILE HG13 . 36081 1 584 . 1 1 61 61 ILE HD11 H 1 0.760 . . 1 . . . . A 61 ILE HD11 . 36081 1 585 . 1 1 61 61 ILE HD12 H 1 0.760 . . 1 . . . . A 61 ILE HD12 . 36081 1 586 . 1 1 61 61 ILE HD13 H 1 0.760 . . 1 . . . . A 61 ILE HD13 . 36081 1 587 . 1 1 61 61 ILE C C 13 176.773 . . 1 . . . . A 61 ILE C . 36081 1 588 . 1 1 61 61 ILE CA C 13 62.390 . . 1 . . . . A 61 ILE CA . 36081 1 589 . 1 1 61 61 ILE CB C 13 37.645 . . 1 . . . . A 61 ILE CB . 36081 1 590 . 1 1 61 61 ILE CG1 C 13 27.571 . . 1 . . . . A 61 ILE CG1 . 36081 1 591 . 1 1 61 61 ILE CG2 C 13 17.915 . . 1 . . . . A 61 ILE CG2 . 36081 1 592 . 1 1 61 61 ILE CD1 C 13 13.437 . . 1 . . . . A 61 ILE CD1 . 36081 1 593 . 1 1 61 61 ILE N N 15 119.534 . . 1 . . . . A 61 ILE N . 36081 1 594 . 1 1 62 62 GLN H H 1 8.812 . . 1 . . . . A 62 GLN H . 36081 1 595 . 1 1 62 62 GLN HA H 1 4.330 . . 1 . . . . A 62 GLN HA . 36081 1 596 . 1 1 62 62 GLN HB2 H 1 2.141 . . 1 . . . . A 62 GLN HB2 . 36081 1 597 . 1 1 62 62 GLN HG2 H 1 2.385 . . 1 . . . . A 62 GLN HG2 . 36081 1 598 . 1 1 62 62 GLN C C 13 175.167 . . 1 . . . . A 62 GLN C . 36081 1 599 . 1 1 62 62 GLN CA C 13 56.407 . . 1 . . . . A 62 GLN CA . 36081 1 600 . 1 1 62 62 GLN CB C 13 28.541 . . 1 . . . . A 62 GLN CB . 36081 1 601 . 1 1 62 62 GLN CG C 13 34.229 . . 1 . . . . A 62 GLN CG . 36081 1 602 . 1 1 62 62 GLN N N 15 119.129 . . 1 . . . . A 62 GLN N . 36081 1 603 . 1 1 63 63 LYS H H 1 7.882 . . 1 . . . . A 63 LYS H . 36081 1 604 . 1 1 63 63 LYS HA H 1 3.967 . . 1 . . . . A 63 LYS HA . 36081 1 605 . 1 1 63 63 LYS HB2 H 1 1.886 . . 1 . . . . A 63 LYS HB2 . 36081 1 606 . 1 1 63 63 LYS HG2 H 1 1.366 . . 1 . . . . A 63 LYS HG2 . 36081 1 607 . 1 1 63 63 LYS C C 13 176.222 . . 1 . . . . A 63 LYS C . 36081 1 608 . 1 1 63 63 LYS CA C 13 57.005 . . 1 . . . . A 63 LYS CA . 36081 1 609 . 1 1 63 63 LYS CB C 13 30.656 . . 1 . . . . A 63 LYS CB . 36081 1 610 . 1 1 63 63 LYS CG C 13 24.964 . . 1 . . . . A 63 LYS CG . 36081 1 611 . 1 1 63 63 LYS CD C 13 29.365 . . 1 . . . . A 63 LYS CD . 36081 1 612 . 1 1 63 63 LYS N N 15 117.682 . . 1 . . . . A 63 LYS N . 36081 1 613 . 1 1 64 64 GLU H H 1 8.234 . . 1 . . . . A 64 GLU H . 36081 1 614 . 1 1 64 64 GLU HA H 1 4.399 . . 1 . . . . A 64 GLU HA . 36081 1 615 . 1 1 64 64 GLU HB2 H 1 1.970 . . 1 . . . . A 64 GLU HB2 . 36081 1 616 . 1 1 64 64 GLU HG2 H 1 2.346 . . 1 . . . . A 64 GLU HG2 . 36081 1 617 . 1 1 64 64 GLU C C 13 177.336 . . 1 . . . . A 64 GLU C . 36081 1 618 . 1 1 64 64 GLU CA C 13 56.722 . . 1 . . . . A 64 GLU CA . 36081 1 619 . 1 1 64 64 GLU CB C 13 30.798 . . 1 . . . . A 64 GLU CB . 36081 1 620 . 1 1 64 64 GLU CG C 13 37.247 . . 1 . . . . A 64 GLU CG . 36081 1 621 . 1 1 64 64 GLU N N 15 119.904 . . 1 . . . . A 64 GLU N . 36081 1 622 . 1 1 65 65 SEP H H 1 9.250 . . 1 . . . . A 65 SEP H . 36081 1 623 . 1 1 65 65 SEP C C 13 174.555 . . 1 . . . . A 65 SEP C . 36081 1 624 . 1 1 65 65 SEP N N 15 117.415 . . 1 . . . . A 65 SEP N . 36081 1 625 . 1 1 65 65 SEP CA C 13 59.125 . . 1 . . . . A 65 SEP CA . 36081 1 626 . 1 1 65 65 SEP CB C 13 65.780 . . 1 . . . . A 65 SEP CB . 36081 1 627 . 1 1 65 65 SEP HA H 1 4.454 . . 1 . . . . A 65 SEP HA . 36081 1 628 . 1 1 65 65 SEP HB2 H 1 4.141 . . 1 . . . . A 65 SEP HB2 . 36081 1 629 . 1 1 66 66 THR H H 1 7.809 . . 1 . . . . A 66 THR H . 36081 1 630 . 1 1 66 66 THR HA H 1 5.348 . . 1 . . . . A 66 THR HA . 36081 1 631 . 1 1 66 66 THR HB H 1 4.016 . . 1 . . . . A 66 THR HB . 36081 1 632 . 1 1 66 66 THR HG21 H 1 0.869 . . 1 . . . . A 66 THR HG21 . 36081 1 633 . 1 1 66 66 THR HG22 H 1 0.869 . . 1 . . . . A 66 THR HG22 . 36081 1 634 . 1 1 66 66 THR HG23 H 1 0.869 . . 1 . . . . A 66 THR HG23 . 36081 1 635 . 1 1 66 66 THR C C 13 173.888 . . 1 . . . . A 66 THR C . 36081 1 636 . 1 1 66 66 THR CA C 13 62.707 . . 1 . . . . A 66 THR CA . 36081 1 637 . 1 1 66 66 THR CB C 13 71.420 . . 1 . . . . A 66 THR CB . 36081 1 638 . 1 1 66 66 THR CG2 C 13 21.871 . . 1 . . . . A 66 THR CG2 . 36081 1 639 . 1 1 66 66 THR N N 15 115.129 . . 1 . . . . A 66 THR N . 36081 1 640 . 1 1 67 67 LEU H H 1 9.339 . . 1 . . . . A 67 LEU H . 36081 1 641 . 1 1 67 67 LEU HA H 1 4.693 . . 1 . . . . A 67 LEU HA . 36081 1 642 . 1 1 67 67 LEU HB2 H 1 1.399 . . 1 . . . . A 67 LEU HB2 . 36081 1 643 . 1 1 67 67 LEU HD11 H 1 0.567 . . 1 . . . . A 67 LEU HD11 . 36081 1 644 . 1 1 67 67 LEU HD12 H 1 0.567 . . 1 . . . . A 67 LEU HD12 . 36081 1 645 . 1 1 67 67 LEU HD13 H 1 0.567 . . 1 . . . . A 67 LEU HD13 . 36081 1 646 . 1 1 67 67 LEU C C 13 174.735 . . 1 . . . . A 67 LEU C . 36081 1 647 . 1 1 67 67 LEU CA C 13 53.750 . . 1 . . . . A 67 LEU CA . 36081 1 648 . 1 1 67 67 LEU CB C 13 44.830 . . 1 . . . . A 67 LEU CB . 36081 1 649 . 1 1 67 67 LEU CD1 C 13 25.072 . . 1 . . . . A 67 LEU CD1 . 36081 1 650 . 1 1 67 67 LEU N N 15 126.551 . . 1 . . . . A 67 LEU N . 36081 1 651 . 1 1 68 68 HIS H H 1 8.435 . . 1 . . . . A 68 HIS H . 36081 1 652 . 1 1 68 68 HIS HA H 1 5.358 . . 1 . . . . A 68 HIS HA . 36081 1 653 . 1 1 68 68 HIS HB2 H 1 3.097 . . 1 . . . . A 68 HIS HB2 . 36081 1 654 . 1 1 68 68 HIS HB3 H 1 3.130 . . 1 . . . . A 68 HIS HB3 . 36081 1 655 . 1 1 68 68 HIS C C 13 174.780 . . 1 . . . . A 68 HIS C . 36081 1 656 . 1 1 68 68 HIS CA C 13 55.921 . . 1 . . . . A 68 HIS CA . 36081 1 657 . 1 1 68 68 HIS CB C 13 31.842 . . 1 . . . . A 68 HIS CB . 36081 1 658 . 1 1 68 68 HIS N N 15 122.518 . . 1 . . . . A 68 HIS N . 36081 1 659 . 1 1 69 69 LEU H H 1 9.186 . . 1 . . . . A 69 LEU H . 36081 1 660 . 1 1 69 69 LEU HA H 1 5.225 . . 1 . . . . A 69 LEU HA . 36081 1 661 . 1 1 69 69 LEU HB2 H 1 1.571 . . 1 . . . . A 69 LEU HB2 . 36081 1 662 . 1 1 69 69 LEU HD11 H 1 0.718 . . 1 . . . . A 69 LEU HD11 . 36081 1 663 . 1 1 69 69 LEU HD12 H 1 0.718 . . 1 . . . . A 69 LEU HD12 . 36081 1 664 . 1 1 69 69 LEU HD13 H 1 0.718 . . 1 . . . . A 69 LEU HD13 . 36081 1 665 . 1 1 69 69 LEU C C 13 175.990 . . 1 . . . . A 69 LEU C . 36081 1 666 . 1 1 69 69 LEU CA C 13 53.486 . . 1 . . . . A 69 LEU CA . 36081 1 667 . 1 1 69 69 LEU CB C 13 46.046 . . 1 . . . . A 69 LEU CB . 36081 1 668 . 1 1 69 69 LEU CD1 C 13 25.748 . . 1 . . . . A 69 LEU CD1 . 36081 1 669 . 1 1 69 69 LEU CD2 C 13 28.197 . . 1 . . . . A 69 LEU CD2 . 36081 1 670 . 1 1 69 69 LEU N N 15 122.337 . . 1 . . . . A 69 LEU N . 36081 1 671 . 1 1 70 70 VAL H H 1 8.939 . . 1 . . . . A 70 VAL H . 36081 1 672 . 1 1 70 70 VAL HA H 1 4.597 . . 1 . . . . A 70 VAL HA . 36081 1 673 . 1 1 70 70 VAL HB H 1 1.913 . . 1 . . . . A 70 VAL HB . 36081 1 674 . 1 1 70 70 VAL HG11 H 1 0.933 . . 1 . . . . A 70 VAL HG11 . 36081 1 675 . 1 1 70 70 VAL HG12 H 1 0.933 . . 1 . . . . A 70 VAL HG12 . 36081 1 676 . 1 1 70 70 VAL HG13 H 1 0.933 . . 1 . . . . A 70 VAL HG13 . 36081 1 677 . 1 1 70 70 VAL HG21 H 1 0.918 . . 1 . . . . A 70 VAL HG21 . 36081 1 678 . 1 1 70 70 VAL HG22 H 1 0.918 . . 1 . . . . A 70 VAL HG22 . 36081 1 679 . 1 1 70 70 VAL HG23 H 1 0.918 . . 1 . . . . A 70 VAL HG23 . 36081 1 680 . 1 1 70 70 VAL C C 13 173.824 . . 1 . . . . A 70 VAL C . 36081 1 681 . 1 1 70 70 VAL CA C 13 61.762 . . 1 . . . . A 70 VAL CA . 36081 1 682 . 1 1 70 70 VAL CB C 13 34.835 . . 1 . . . . A 70 VAL CB . 36081 1 683 . 1 1 70 70 VAL CG1 C 13 21.597 . . 1 . . . . A 70 VAL CG1 . 36081 1 684 . 1 1 70 70 VAL CG2 C 13 21.386 . . 1 . . . . A 70 VAL CG2 . 36081 1 685 . 1 1 70 70 VAL N N 15 122.162 . . 1 . . . . A 70 VAL N . 36081 1 686 . 1 1 71 71 LEU H H 1 8.337 . . 1 . . . . A 71 LEU H . 36081 1 687 . 1 1 71 71 LEU HA H 1 5.089 . . 1 . . . . A 71 LEU HA . 36081 1 688 . 1 1 71 71 LEU HB2 H 1 1.703 . . 1 . . . . A 71 LEU HB2 . 36081 1 689 . 1 1 71 71 LEU HD11 H 1 0.780 . . 1 . . . . A 71 LEU HD11 . 36081 1 690 . 1 1 71 71 LEU HD12 H 1 0.780 . . 1 . . . . A 71 LEU HD12 . 36081 1 691 . 1 1 71 71 LEU HD13 H 1 0.780 . . 1 . . . . A 71 LEU HD13 . 36081 1 692 . 1 1 71 71 LEU HD21 H 1 0.995 . . 1 . . . . A 71 LEU HD21 . 36081 1 693 . 1 1 71 71 LEU HD22 H 1 0.995 . . 1 . . . . A 71 LEU HD22 . 36081 1 694 . 1 1 71 71 LEU HD23 H 1 0.995 . . 1 . . . . A 71 LEU HD23 . 36081 1 695 . 1 1 71 71 LEU C C 13 175.049 . . 1 . . . . A 71 LEU C . 36081 1 696 . 1 1 71 71 LEU CA C 13 53.626 . . 1 . . . . A 71 LEU CA . 36081 1 697 . 1 1 71 71 LEU CB C 13 44.329 . . 1 . . . . A 71 LEU CB . 36081 1 698 . 1 1 71 71 LEU CD1 C 13 24.174 . . 1 . . . . A 71 LEU CD1 . 36081 1 699 . 1 1 71 71 LEU CD2 C 13 26.648 . . 1 . . . . A 71 LEU CD2 . 36081 1 700 . 1 1 71 71 LEU N N 15 127.364 . . 1 . . . . A 71 LEU N . 36081 1 701 . 1 1 72 72 ARG H H 1 9.181 . . 1 . . . . A 72 ARG H . 36081 1 702 . 1 1 72 72 ARG HA H 1 4.615 . . 1 . . . . A 72 ARG HA . 36081 1 703 . 1 1 72 72 ARG HB2 H 1 1.512 . . 1 . . . . A 72 ARG HB2 . 36081 1 704 . 1 1 72 72 ARG HB3 H 1 1.914 . . 1 . . . . A 72 ARG HB3 . 36081 1 705 . 1 1 72 72 ARG HD2 H 1 3.153 . . 1 . . . . A 72 ARG HD2 . 36081 1 706 . 1 1 72 72 ARG HD3 H 1 3.157 . . 1 . . . . A 72 ARG HD3 . 36081 1 707 . 1 1 72 72 ARG C C 13 174.031 . . 1 . . . . A 72 ARG C . 36081 1 708 . 1 1 72 72 ARG CA C 13 53.716 . . 1 . . . . A 72 ARG CA . 36081 1 709 . 1 1 72 72 ARG CB C 13 33.356 . . 1 . . . . A 72 ARG CB . 36081 1 710 . 1 1 72 72 ARG CG C 13 27.649 . . 1 . . . . A 72 ARG CG . 36081 1 711 . 1 1 72 72 ARG CD C 13 43.111 . . 1 . . . . A 72 ARG CD . 36081 1 712 . 1 1 72 72 ARG N N 15 126.549 . . 1 . . . . A 72 ARG N . 36081 1 713 . 1 1 73 73 LEU H H 1 8.473 . . 1 . . . . A 73 LEU H . 36081 1 714 . 1 1 73 73 LEU HA H 1 4.154 . . 1 . . . . A 73 LEU HA . 36081 1 715 . 1 1 73 73 LEU HB2 H 1 1.621 . . 1 . . . . A 73 LEU HB2 . 36081 1 716 . 1 1 73 73 LEU HD11 H 1 0.839 . . 1 . . . . A 73 LEU HD11 . 36081 1 717 . 1 1 73 73 LEU HD12 H 1 0.839 . . 1 . . . . A 73 LEU HD12 . 36081 1 718 . 1 1 73 73 LEU HD13 H 1 0.839 . . 1 . . . . A 73 LEU HD13 . 36081 1 719 . 1 1 73 73 LEU HD21 H 1 0.920 . . 1 . . . . A 73 LEU HD21 . 36081 1 720 . 1 1 73 73 LEU HD22 H 1 0.920 . . 1 . . . . A 73 LEU HD22 . 36081 1 721 . 1 1 73 73 LEU HD23 H 1 0.920 . . 1 . . . . A 73 LEU HD23 . 36081 1 722 . 1 1 73 73 LEU C C 13 178.722 . . 1 . . . . A 73 LEU C . 36081 1 723 . 1 1 73 73 LEU CA C 13 53.506 . . 1 . . . . A 73 LEU CA . 36081 1 724 . 1 1 73 73 LEU CB C 13 43.226 . . 1 . . . . A 73 LEU CB . 36081 1 725 . 1 1 73 73 LEU CD1 C 13 23.946 . . 1 . . . . A 73 LEU CD1 . 36081 1 726 . 1 1 73 73 LEU CD2 C 13 25.096 . . 1 . . . . A 73 LEU CD2 . 36081 1 727 . 1 1 73 73 LEU N N 15 120.582 . . 1 . . . . A 73 LEU N . 36081 1 728 . 1 1 74 74 ARG H H 1 8.582 . . 1 . . . . A 74 ARG H . 36081 1 729 . 1 1 74 74 ARG HA H 1 5.146 . . 1 . . . . A 74 ARG HA . 36081 1 730 . 1 1 74 74 ARG CA C 13 57.627 . . 1 . . . . A 74 ARG CA . 36081 1 731 . 1 1 74 74 ARG CB C 13 30.954 . . 1 . . . . A 74 ARG CB . 36081 1 stop_ save_