data_36006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36006 _Entry.Title ; SOLUTION STRUCTURE OF LYS42 ACETYLATED HUMAN SUMO2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-19 _Entry.Accession_date 2016-07-06 _Entry.Last_release_date 2016-07-05 _Entry.Original_release_date 2016-07-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Naik M. T. . . 36006 2 N. Naik N. . . . 36006 3 H. Shih H. . . . 36006 4 T. Huang T. . . . 36006 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ACETYLATED PROTEIN' . 36006 'STRUCTURAL GENOMICS' . 36006 'UBIQUITIN-LIKE PROTEIN' . 36006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 399 36006 '15N chemical shifts' 105 36006 '1H chemical shifts' 670 36006 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 . . 2017-06-05 . original BMRB . 36006 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25576 'SOLUTION STRUCTURE OF HUMAN SUMO1' 36006 BMRB 25577 'SOLUTION STRUCTURE OF HUMAN SUMO2' 36006 BMRB 36000 'SOLUTION STRUCTURE OF LYS37 ACETYLATED HUMAN SUMO1' 36006 BMRB 36007 'SOLUTION STRUCTURE OF LYS33 ACETYLATED HUMAN SUMO2' 36006 BMRB 36008 'SOLUTION STRUCTURE OF LYS39 ACETYLATED HUMAN SUMO1' 36006 PDB 5GHB 'BMRB Entry Tracking System' 36006 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36006 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structures Of Human Sumo ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 M. Naik M. T. . . 36006 1 2 N. Naik N. . . . 36006 1 3 H. Shih H. . . . 36006 1 4 T. Huang T. . . . 36006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36006 _Assembly.ID 1 _Assembly.Name 'Small ubiquitin-related modifier 1' _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 . . . . . . 36006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36006 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Small ubiquitin-related modifier 2' _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 ; MGSSHHHHHHSQDPMADEKP KEGVKTENNDHINLKVAGQD GSVVQFKIKRHTPLSXLMKA YCERQGLSMRQIRFRFDGQP INETDTPAQLEMEDEDTIDV FQQQTGG ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UNP RESIDUES 1-93' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12283.632 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Lys42 acetylated mature SMALL UBIQUITIN-RELATED MODIFIER 2 (SUMO2) Residues 1-14 (MGSSHHHHHHSQDP) represent a non-native purification tag. These residues were neither assigned nor included in structure calculation. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HSMT3 na 36006 1 'SMT3 homolog 2' na 36006 1 SUMO-2 na 36006 1 SUMO-3 na 36006 1 Sentrin-2 na 36006 1 Smt3B na 36006 1 'Ubiquitin-like protein SMT3B' na 36006 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 36006 1 2 . GLY . 36006 1 3 . SER . 36006 1 4 . SER . 36006 1 5 . HIS . 36006 1 6 . HIS . 36006 1 7 . HIS . 36006 1 8 . HIS . 36006 1 9 . HIS . 36006 1 10 . HIS . 36006 1 11 . SER . 36006 1 12 . GLN . 36006 1 13 . ASP . 36006 1 14 . PRO . 36006 1 15 1 MET . 36006 1 16 2 ALA . 36006 1 17 3 ASP . 36006 1 18 4 GLU . 36006 1 19 5 LYS . 36006 1 20 6 PRO . 36006 1 21 7 LYS . 36006 1 22 8 GLU . 36006 1 23 9 GLY . 36006 1 24 10 VAL . 36006 1 25 11 LYS . 36006 1 26 12 THR . 36006 1 27 13 GLU . 36006 1 28 14 ASN . 36006 1 29 15 ASN . 36006 1 30 16 ASP . 36006 1 31 17 HIS . 36006 1 32 18 ILE . 36006 1 33 19 ASN . 36006 1 34 20 LEU . 36006 1 35 21 LYS . 36006 1 36 22 VAL . 36006 1 37 23 ALA . 36006 1 38 24 GLY . 36006 1 39 25 GLN . 36006 1 40 26 ASP . 36006 1 41 27 GLY . 36006 1 42 28 SER . 36006 1 43 29 VAL . 36006 1 44 30 VAL . 36006 1 45 31 GLN . 36006 1 46 32 PHE . 36006 1 47 33 LYS . 36006 1 48 34 ILE . 36006 1 49 35 LYS . 36006 1 50 36 ARG . 36006 1 51 37 HIS . 36006 1 52 38 THR . 36006 1 53 39 PRO . 36006 1 54 40 LEU . 36006 1 55 41 SER . 36006 1 56 42 ALY . 36006 1 57 43 LEU . 36006 1 58 44 MET . 36006 1 59 45 LYS . 36006 1 60 46 ALA . 36006 1 61 47 TYR . 36006 1 62 48 CYS . 36006 1 63 49 GLU . 36006 1 64 50 ARG . 36006 1 65 51 GLN . 36006 1 66 52 GLY . 36006 1 67 53 LEU . 36006 1 68 54 SER . 36006 1 69 55 MET . 36006 1 70 56 ARG . 36006 1 71 57 GLN . 36006 1 72 58 ILE . 36006 1 73 59 ARG . 36006 1 74 60 PHE . 36006 1 75 61 ARG . 36006 1 76 62 PHE . 36006 1 77 63 ASP . 36006 1 78 64 GLY . 36006 1 79 65 GLN . 36006 1 80 66 PRO . 36006 1 81 67 ILE . 36006 1 82 68 ASN . 36006 1 83 69 GLU . 36006 1 84 70 THR . 36006 1 85 71 ASP . 36006 1 86 72 THR . 36006 1 87 73 PRO . 36006 1 88 74 ALA . 36006 1 89 75 GLN . 36006 1 90 76 LEU . 36006 1 91 77 GLU . 36006 1 92 78 MET . 36006 1 93 79 GLU . 36006 1 94 80 ASP . 36006 1 95 81 GLU . 36006 1 96 82 ASP . 36006 1 97 83 THR . 36006 1 98 84 ILE . 36006 1 99 85 ASP . 36006 1 100 86 VAL . 36006 1 101 87 PHE . 36006 1 102 88 GLN . 36006 1 103 89 GLN . 36006 1 104 90 GLN . 36006 1 105 91 THR . 36006 1 106 92 GLY . 36006 1 107 93 GLY . 36006 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 36006 1 . GLY 2 2 36006 1 . SER 3 3 36006 1 . SER 4 4 36006 1 . HIS 5 5 36006 1 . HIS 6 6 36006 1 . HIS 7 7 36006 1 . HIS 8 8 36006 1 . HIS 9 9 36006 1 . HIS 10 10 36006 1 . SER 11 11 36006 1 . GLN 12 12 36006 1 . ASP 13 13 36006 1 . PRO 14 14 36006 1 . MET 15 15 36006 1 . ALA 16 16 36006 1 . ASP 17 17 36006 1 . GLU 18 18 36006 1 . LYS 19 19 36006 1 . PRO 20 20 36006 1 . LYS 21 21 36006 1 . GLU 22 22 36006 1 . GLY 23 23 36006 1 . VAL 24 24 36006 1 . LYS 25 25 36006 1 . THR 26 26 36006 1 . GLU 27 27 36006 1 . ASN 28 28 36006 1 . ASN 29 29 36006 1 . ASP 30 30 36006 1 . HIS 31 31 36006 1 . ILE 32 32 36006 1 . ASN 33 33 36006 1 . LEU 34 34 36006 1 . LYS 35 35 36006 1 . VAL 36 36 36006 1 . ALA 37 37 36006 1 . GLY 38 38 36006 1 . GLN 39 39 36006 1 . ASP 40 40 36006 1 . GLY 41 41 36006 1 . SER 42 42 36006 1 . VAL 43 43 36006 1 . VAL 44 44 36006 1 . GLN 45 45 36006 1 . PHE 46 46 36006 1 . LYS 47 47 36006 1 . ILE 48 48 36006 1 . LYS 49 49 36006 1 . ARG 50 50 36006 1 . HIS 51 51 36006 1 . THR 52 52 36006 1 . PRO 53 53 36006 1 . LEU 54 54 36006 1 . SER 55 55 36006 1 . ALY 56 56 36006 1 . LEU 57 57 36006 1 . MET 58 58 36006 1 . LYS 59 59 36006 1 . ALA 60 60 36006 1 . TYR 61 61 36006 1 . CYS 62 62 36006 1 . GLU 63 63 36006 1 . ARG 64 64 36006 1 . GLN 65 65 36006 1 . GLY 66 66 36006 1 . LEU 67 67 36006 1 . SER 68 68 36006 1 . MET 69 69 36006 1 . ARG 70 70 36006 1 . GLN 71 71 36006 1 . ILE 72 72 36006 1 . ARG 73 73 36006 1 . PHE 74 74 36006 1 . ARG 75 75 36006 1 . PHE 76 76 36006 1 . ASP 77 77 36006 1 . GLY 78 78 36006 1 . GLN 79 79 36006 1 . PRO 80 80 36006 1 . ILE 81 81 36006 1 . ASN 82 82 36006 1 . GLU 83 83 36006 1 . THR 84 84 36006 1 . ASP 85 85 36006 1 . THR 86 86 36006 1 . PRO 87 87 36006 1 . ALA 88 88 36006 1 . GLN 89 89 36006 1 . LEU 90 90 36006 1 . GLU 91 91 36006 1 . MET 92 92 36006 1 . GLU 93 93 36006 1 . ASP 94 94 36006 1 . GLU 95 95 36006 1 . ASP 96 96 36006 1 . THR 97 97 36006 1 . ILE 98 98 36006 1 . ASP 99 99 36006 1 . VAL 100 100 36006 1 . PHE 101 101 36006 1 . GLN 102 102 36006 1 . GLN 103 103 36006 1 . GLN 104 104 36006 1 . THR 105 105 36006 1 . GLY 106 106 36006 1 . GLY 107 107 36006 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 36006 _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 . . . . . . . . . . . 'SUMO2, SMT3B, SMT3H2' . 36006 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 36006 _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 BL21(DE3)' . ; Plasmid pCDF PylT-1 with SUMO insert with K42STOP mutation (with amber codon) and pAcKRS-3 as described in Neumann et al., Mol Cell, 36, 153, 2009 ; 469008 . . BL21(DE3) . . pCDFDuet-1 . . PCDFDUET-1 . . ; PLASMID PCDF PYLT-1 WITH SUMO INSERT WITH K42STOP MUTATION (WITH AMBER CODON) AND PACKRS-3 AS DESCRIBED IN NEUMANN ET AL., MOL CELL, 36, 153, 2009 ; 36006 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 36006 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _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 K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/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 LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _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 1E6I _Chem_comp.Processing_site EBI _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 CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36006 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36006 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36006 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 36006 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 36006 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 36006 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 36006 ALY 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)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36006 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 36006 ALY 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 OH OH OH OH . O . . N 0 . . . 1 no no . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 36006 ALY CH CH CH CH . C . . N 0 . . . 1 no no . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 36006 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 36006 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 36006 ALY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 36006 ALY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 36006 ALY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 36006 ALY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 36006 ALY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 36006 ALY N N N N . N . . N 0 . . . 1 no no . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 36006 ALY C C C C . C . . N 0 . . . 1 no no . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 36006 ALY O O O O . O . . N 0 . . . 1 no no . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 36006 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 36006 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 no no . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 36006 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 no no . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 36006 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 no no . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 36006 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 no no . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 36006 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 no no . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 36006 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 no no . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 36006 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 no no . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 36006 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 no no . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 36006 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 no no . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 36006 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 no no . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 36006 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 no no . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 36006 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 no no . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 36006 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 36006 ALY H H H 1HN . H . . N 0 . . . 1 no no . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 36006 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 36006 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 36006 ALY 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 . DOUB OH CH no N 1 . 36006 ALY 2 . SING CH CH3 no N 2 . 36006 ALY 3 . SING CH NZ no N 3 . 36006 ALY 4 . SING CH3 HH31 no N 4 . 36006 ALY 5 . SING CH3 HH32 no N 5 . 36006 ALY 6 . SING CH3 HH33 no N 6 . 36006 ALY 7 . SING NZ CE no N 7 . 36006 ALY 8 . SING NZ HZ no N 8 . 36006 ALY 9 . SING CE CD no N 9 . 36006 ALY 10 . SING CE HE3 no N 10 . 36006 ALY 11 . SING CE HE2 no N 11 . 36006 ALY 12 . SING CD CG no N 12 . 36006 ALY 13 . SING CD HD3 no N 13 . 36006 ALY 14 . SING CD HD2 no N 14 . 36006 ALY 15 . SING CG CB no N 15 . 36006 ALY 16 . SING CG HG3 no N 16 . 36006 ALY 17 . SING CG HG2 no N 17 . 36006 ALY 18 . SING CB CA no N 18 . 36006 ALY 19 . SING CB HB3 no N 19 . 36006 ALY 20 . SING CB HB2 no N 20 . 36006 ALY 21 . SING CA N no N 21 . 36006 ALY 22 . SING CA C no N 22 . 36006 ALY 23 . SING CA HCA no N 23 . 36006 ALY 24 . SING N H no N 24 . 36006 ALY 25 . SING N H2 no N 25 . 36006 ALY 26 . DOUB C O no N 26 . 36006 ALY 27 . SING C OXT no N 27 . 36006 ALY 28 . SING OXT HXT no N 28 . 36006 ALY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36006 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-100% 13C; U-100% 15N; U-80% 2H] SUMO2 K42Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 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 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 36006 1 2 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 36006 1 3 'SUMO2 K42Ac' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . protein 1 . . mM . . . . 36006 1 4 'potassium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36006 1 5 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36006 1 6 'sodium azide' 'natural abundance' . . . . . . 0.001 . . % . . . . 36006 1 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36006 1 8 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36006 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36006 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-100% 15N] SUMO2 K42Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 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 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 36006 2 2 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 36006 2 3 'SUMO2 K42Ac' '[U-100% 15N]' . . 1 $entity_1 . protein 1 . . mM . . . . 36006 2 4 'potassium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36006 2 5 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36006 2 6 'sodium azide' 'natural abundance' . . . . . . 0.001 . . % . . . . 36006 2 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36006 2 8 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36006 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36006 _Sample.ID 3 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details ; 1 mM [U-100% 15N] SUMO2 K42Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 10 mg/mL Pf1 phage, 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 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 36006 3 2 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 36006 3 3 'Pf1 phage' 'natural abundance' . . . . . . 10 . . mg/mL . . . . 36006 3 4 'SUMO2 K42Ac' '[U-100% 15N]' . . 1 $entity_1 . protein 1 . . mM . . . . 36006 3 5 'potassium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36006 3 6 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36006 3 7 'sodium azide' 'natural abundance' . . . . . . 0.001 . . % . . . . 36006 3 8 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36006 3 9 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36006 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36006 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM K42Ac SUMO2, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 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 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 36006 4 2 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 36006 4 3 'K42Ac SUMO2' 'natural abundance' . . 1 $entity_1 . protein 1 . . mM . . . . 36006 4 4 'potassium chloride' 'natural abundance' . . . . . buffer 100 . . mM . . . . 36006 4 5 'potassium phosphate' 'natural abundance' . . . . . salt 10 . . mM . . . . 36006 4 6 'sodium azide' 'natural abundance' . . . . . . 0.001 . . % . . . . 36006 4 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36006 4 8 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36006 4 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 36006 _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' 100 . mM 36006 1 pH 6.5 0.05 pH 36006 1 pressure 1 . atm 36006 1 temperature 290 0.1 K 36006 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36006 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36006 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36006 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36006 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 36006 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36006 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36006 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36006 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36006 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.34 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36006 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36006 4 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 36006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36006 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 36006 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 36006 _NMR_spectrometer.ID 4 _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 36006 _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 Avance . 500 . . . 36006 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 36006 1 3 NMR_spectrometer_3 Bruker Avance . 800 . . . 36006 1 4 NMR_spectrometer_4 Bruker AvanceIII . 850 . . . 36006 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 36006 _Experiment_list.ID 1 _Experiment_list.Details 'NMR DATA WAS ACQUIRED AT 295K USING SHIGEMI NMR TUBES.' 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 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 36006 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 36006 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 8 '3D HCCH- TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 9 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 10 '3D HBHACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 11 2D-HBCBCGCDHD no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 12 2D-HBCBCGCDCEHE no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 13 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 36006 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 36006 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 36006 1 17 '2D 1H-15N HSQC IPAP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36006 1 18 '2D NOESY F1 FILTERED' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 36006 1 19 '2D NOESY F2 FILTERED' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 36006 1 20 '2D NOESY F1/F2 FILTERED' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 36006 1 21 '2D TOCSY F1/F2 FILTERED' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 36006 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 36006 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 36006 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36006 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 36006 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 36006 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 'Tolerance values used in automated NOESY assignments.' _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 36006 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36006 1 3 '3D HNCO' 1 $sample_1 isotropic 36006 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 36006 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 15 15 MET H H 1 8.474 0.020 . 1 . . . A 1 MET H . 36006 1 2 . 1 1 15 15 MET HA H 1 4.420 0.020 . 1 . . . A 1 MET HA . 36006 1 3 . 1 1 15 15 MET HB2 H 1 1.979 0.020 . 2 . . . A 1 MET HB2 . 36006 1 4 . 1 1 15 15 MET HB3 H 1 2.081 0.020 . 2 . . . A 1 MET HB3 . 36006 1 5 . 1 1 15 15 MET HG2 H 1 2.486 0.020 . 2 . . . A 1 MET HG2 . 36006 1 6 . 1 1 15 15 MET HG3 H 1 2.615 0.020 . 2 . . . A 1 MET HG3 . 36006 1 7 . 1 1 15 15 MET HE1 H 1 2.065 0.020 . 1 . . . A 1 MET HE1 . 36006 1 8 . 1 1 15 15 MET HE2 H 1 2.065 0.020 . 1 . . . A 1 MET HE2 . 36006 1 9 . 1 1 15 15 MET HE3 H 1 2.065 0.020 . 1 . . . A 1 MET HE3 . 36006 1 10 . 1 1 15 15 MET C C 13 176.415 0.400 . 1 . . . A 1 MET C . 36006 1 11 . 1 1 15 15 MET CA C 13 55.240 0.400 . 1 . . . A 1 MET CA . 36006 1 12 . 1 1 15 15 MET CB C 13 32.992 0.400 . 1 . . . A 1 MET CB . 36006 1 13 . 1 1 15 15 MET CG C 13 32.204 0.400 . 1 . . . A 1 MET CG . 36006 1 14 . 1 1 15 15 MET CE C 13 16.994 0.400 . 1 . . . A 1 MET CE . 36006 1 15 . 1 1 15 15 MET N N 15 118.811 0.400 . 1 . . . A 1 MET N . 36006 1 16 . 1 1 16 16 ALA H H 1 8.017 0.020 . 1 . . . A 2 ALA H . 36006 1 17 . 1 1 16 16 ALA HA H 1 4.224 0.020 . 1 . . . A 2 ALA HA . 36006 1 18 . 1 1 16 16 ALA HB1 H 1 1.375 0.020 . 1 . . . A 2 ALA HB1 . 36006 1 19 . 1 1 16 16 ALA HB2 H 1 1.375 0.020 . 1 . . . A 2 ALA HB2 . 36006 1 20 . 1 1 16 16 ALA HB3 H 1 1.375 0.020 . 1 . . . A 2 ALA HB3 . 36006 1 21 . 1 1 16 16 ALA C C 13 177.451 0.400 . 1 . . . A 2 ALA C . 36006 1 22 . 1 1 16 16 ALA CA C 13 52.860 0.400 . 1 . . . A 2 ALA CA . 36006 1 23 . 1 1 16 16 ALA CB C 13 19.300 0.400 . 1 . . . A 2 ALA CB . 36006 1 24 . 1 1 16 16 ALA N N 15 124.320 0.400 . 1 . . . A 2 ALA N . 36006 1 25 . 1 1 17 17 ASP H H 1 8.245 0.020 . 1 . . . A 3 ASP H . 36006 1 26 . 1 1 17 17 ASP HA H 1 4.542 0.020 . 1 . . . A 3 ASP HA . 36006 1 27 . 1 1 17 17 ASP HB2 H 1 2.551 0.020 . 2 . . . A 3 ASP HB2 . 36006 1 28 . 1 1 17 17 ASP HB3 H 1 2.674 0.020 . 2 . . . A 3 ASP HB3 . 36006 1 29 . 1 1 17 17 ASP C C 13 176.037 0.400 . 1 . . . A 3 ASP C . 36006 1 30 . 1 1 17 17 ASP CA C 13 54.302 0.400 . 1 . . . A 3 ASP CA . 36006 1 31 . 1 1 17 17 ASP CB C 13 41.156 0.400 . 1 . . . A 3 ASP CB . 36006 1 32 . 1 1 17 17 ASP N N 15 119.190 0.400 . 1 . . . A 3 ASP N . 36006 1 33 . 1 1 18 18 GLU H H 1 8.207 0.020 . 1 . . . A 4 GLU H . 36006 1 34 . 1 1 18 18 GLU HA H 1 4.231 0.020 . 1 . . . A 4 GLU HA . 36006 1 35 . 1 1 18 18 GLU HB2 H 1 1.874 0.020 . 2 . . . A 4 GLU HB2 . 36006 1 36 . 1 1 18 18 GLU HB3 H 1 1.954 0.020 . 2 . . . A 4 GLU HB3 . 36006 1 37 . 1 1 18 18 GLU HG2 H 1 2.182 0.020 . 2 . . . A 4 GLU HG2 . 36006 1 38 . 1 1 18 18 GLU HG3 H 1 2.182 0.020 . 2 . . . A 4 GLU HG3 . 36006 1 39 . 1 1 18 18 GLU C C 13 176.194 0.400 . 1 . . . A 4 GLU C . 36006 1 40 . 1 1 18 18 GLU CA C 13 56.263 0.400 . 1 . . . A 4 GLU CA . 36006 1 41 . 1 1 18 18 GLU CB C 13 30.430 0.400 . 1 . . . A 4 GLU CB . 36006 1 42 . 1 1 18 18 GLU CG C 13 36.233 0.400 . 1 . . . A 4 GLU CG . 36006 1 43 . 1 1 18 18 GLU N N 15 121.060 0.400 . 1 . . . A 4 GLU N . 36006 1 44 . 1 1 19 19 LYS H H 1 8.328 0.020 . 1 . . . A 5 LYS H . 36006 1 45 . 1 1 19 19 LYS HA H 1 4.385 0.020 . 1 . . . A 5 LYS HA . 36006 1 46 . 1 1 19 19 LYS HB2 H 1 1.696 0.020 . 2 . . . A 5 LYS HB2 . 36006 1 47 . 1 1 19 19 LYS HB3 H 1 1.696 0.020 . 2 . . . A 5 LYS HB3 . 36006 1 48 . 1 1 19 19 LYS HG2 H 1 1.438 0.020 . 2 . . . A 5 LYS HG2 . 36006 1 49 . 1 1 19 19 LYS HG3 H 1 1.438 0.020 . 2 . . . A 5 LYS HG3 . 36006 1 50 . 1 1 19 19 LYS HD2 H 1 1.706 0.020 . 2 . . . A 5 LYS HD2 . 36006 1 51 . 1 1 19 19 LYS HD3 H 1 1.706 0.020 . 2 . . . A 5 LYS HD3 . 36006 1 52 . 1 1 19 19 LYS HE2 H 1 3.001 0.020 . 2 . . . A 5 LYS HE2 . 36006 1 53 . 1 1 19 19 LYS HE3 H 1 3.001 0.020 . 2 . . . A 5 LYS HE3 . 36006 1 54 . 1 1 19 19 LYS CA C 13 54.128 0.400 . 1 . . . A 5 LYS CA . 36006 1 55 . 1 1 19 19 LYS CB C 13 32.221 0.400 . 1 . . . A 5 LYS CB . 36006 1 56 . 1 1 19 19 LYS CG C 13 24.815 0.400 . 1 . . . A 5 LYS CG . 36006 1 57 . 1 1 19 19 LYS CD C 13 29.096 0.400 . 1 . . . A 5 LYS CD . 36006 1 58 . 1 1 19 19 LYS CE C 13 42.202 0.400 . 1 . . . A 5 LYS CE . 36006 1 59 . 1 1 19 19 LYS N N 15 123.969 0.400 . 1 . . . A 5 LYS N . 36006 1 60 . 1 1 20 20 PRO HA H 1 4.386 0.020 . 1 . . . A 6 PRO HA . 36006 1 61 . 1 1 20 20 PRO HB2 H 1 1.828 0.020 . 1 . . . A 6 PRO HB2 . 36006 1 62 . 1 1 20 20 PRO HB3 H 1 2.255 0.020 . 1 . . . A 6 PRO HB3 . 36006 1 63 . 1 1 20 20 PRO HG2 H 1 1.993 0.020 . 2 . . . A 6 PRO HG2 . 36006 1 64 . 1 1 20 20 PRO HG3 H 1 1.993 0.020 . 2 . . . A 6 PRO HG3 . 36006 1 65 . 1 1 20 20 PRO HD2 H 1 3.588 0.020 . 2 . . . A 6 PRO HD2 . 36006 1 66 . 1 1 20 20 PRO HD3 H 1 3.802 0.020 . 2 . . . A 6 PRO HD3 . 36006 1 67 . 1 1 20 20 PRO C C 13 176.951 0.400 . 1 . . . A 6 PRO C . 36006 1 68 . 1 1 20 20 PRO CA C 13 63.655 0.400 . 1 . . . A 6 PRO CA . 36006 1 69 . 1 1 20 20 PRO CB C 13 32.022 0.400 . 1 . . . A 6 PRO CB . 36006 1 70 . 1 1 20 20 PRO CG C 13 27.382 0.400 . 1 . . . A 6 PRO CG . 36006 1 71 . 1 1 20 20 PRO CD C 13 50.696 0.400 . 1 . . . A 6 PRO CD . 36006 1 72 . 1 1 21 21 LYS H H 1 8.537 0.020 . 1 . . . A 7 LYS H . 36006 1 73 . 1 1 21 21 LYS HA H 1 4.222 0.020 . 1 . . . A 7 LYS HA . 36006 1 74 . 1 1 21 21 LYS HB2 H 1 1.720 0.020 . 2 . . . A 7 LYS HB2 . 36006 1 75 . 1 1 21 21 LYS HB3 H 1 1.795 0.020 . 2 . . . A 7 LYS HB3 . 36006 1 76 . 1 1 21 21 LYS HG2 H 1 1.454 0.020 . 2 . . . A 7 LYS HG2 . 36006 1 77 . 1 1 21 21 LYS HG3 H 1 1.454 0.020 . 2 . . . A 7 LYS HG3 . 36006 1 78 . 1 1 21 21 LYS HD2 H 1 1.645 0.020 . 2 . . . A 7 LYS HD2 . 36006 1 79 . 1 1 21 21 LYS HD3 H 1 1.645 0.020 . 2 . . . A 7 LYS HD3 . 36006 1 80 . 1 1 21 21 LYS HE2 H 1 2.947 0.020 . 2 . . . A 7 LYS HE2 . 36006 1 81 . 1 1 21 21 LYS HE3 H 1 2.947 0.020 . 2 . . . A 7 LYS HE3 . 36006 1 82 . 1 1 21 21 LYS C C 13 176.743 0.400 . 1 . . . A 7 LYS C . 36006 1 83 . 1 1 21 21 LYS CA C 13 56.395 0.400 . 1 . . . A 7 LYS CA . 36006 1 84 . 1 1 21 21 LYS CB C 13 32.923 0.400 . 1 . . . A 7 LYS CB . 36006 1 85 . 1 1 21 21 LYS CG C 13 24.778 0.400 . 1 . . . A 7 LYS CG . 36006 1 86 . 1 1 21 21 LYS CD C 13 28.995 0.400 . 1 . . . A 7 LYS CD . 36006 1 87 . 1 1 21 21 LYS CE C 13 42.155 0.400 . 1 . . . A 7 LYS CE . 36006 1 88 . 1 1 21 21 LYS N N 15 122.487 0.400 . 1 . . . A 7 LYS N . 36006 1 89 . 1 1 22 22 GLU H H 1 8.496 0.020 . 1 . . . A 8 GLU H . 36006 1 90 . 1 1 22 22 GLU HA H 1 4.228 0.020 . 1 . . . A 8 GLU HA . 36006 1 91 . 1 1 22 22 GLU HB2 H 1 1.906 0.020 . 2 . . . A 8 GLU HB2 . 36006 1 92 . 1 1 22 22 GLU HB3 H 1 1.906 0.020 . 2 . . . A 8 GLU HB3 . 36006 1 93 . 1 1 22 22 GLU HG2 H 1 2.205 0.020 . 2 . . . A 8 GLU HG2 . 36006 1 94 . 1 1 22 22 GLU HG3 H 1 2.205 0.020 . 2 . . . A 8 GLU HG3 . 36006 1 95 . 1 1 22 22 GLU C C 13 176.850 0.400 . 1 . . . A 8 GLU C . 36006 1 96 . 1 1 22 22 GLU CA C 13 56.473 0.400 . 1 . . . A 8 GLU CA . 36006 1 97 . 1 1 22 22 GLU CB C 13 30.307 0.400 . 1 . . . A 8 GLU CB . 36006 1 98 . 1 1 22 22 GLU CG C 13 36.233 0.400 . 1 . . . A 8 GLU CG . 36006 1 99 . 1 1 22 22 GLU N N 15 122.117 0.400 . 1 . . . A 8 GLU N . 36006 1 100 . 1 1 23 23 GLY H H 1 8.481 0.020 . 1 . . . A 9 GLY H . 36006 1 101 . 1 1 23 23 GLY HA2 H 1 3.938 0.020 . 2 . . . A 9 GLY HA2 . 36006 1 102 . 1 1 23 23 GLY HA3 H 1 3.938 0.020 . 2 . . . A 9 GLY HA3 . 36006 1 103 . 1 1 23 23 GLY C C 13 173.905 0.400 . 1 . . . A 9 GLY C . 36006 1 104 . 1 1 23 23 GLY CA C 13 45.257 0.400 . 1 . . . A 9 GLY CA . 36006 1 105 . 1 1 23 23 GLY N N 15 110.368 0.400 . 1 . . . A 9 GLY N . 36006 1 106 . 1 1 24 24 VAL H H 1 7.994 0.020 . 1 . . . A 10 VAL H . 36006 1 107 . 1 1 24 24 VAL HA H 1 4.073 0.020 . 1 . . . A 10 VAL HA . 36006 1 108 . 1 1 24 24 VAL HB H 1 2.022 0.020 . 1 . . . A 10 VAL HB . 36006 1 109 . 1 1 24 24 VAL HG11 H 1 0.892 0.020 . 2 . . . A 10 VAL HG11 . 36006 1 110 . 1 1 24 24 VAL HG12 H 1 0.892 0.020 . 2 . . . A 10 VAL HG12 . 36006 1 111 . 1 1 24 24 VAL HG13 H 1 0.892 0.020 . 2 . . . A 10 VAL HG13 . 36006 1 112 . 1 1 24 24 VAL HG21 H 1 0.892 0.020 . 2 . . . A 10 VAL HG21 . 36006 1 113 . 1 1 24 24 VAL HG22 H 1 0.892 0.020 . 2 . . . A 10 VAL HG22 . 36006 1 114 . 1 1 24 24 VAL HG23 H 1 0.892 0.020 . 2 . . . A 10 VAL HG23 . 36006 1 115 . 1 1 24 24 VAL C C 13 176.228 0.400 . 1 . . . A 10 VAL C . 36006 1 116 . 1 1 24 24 VAL CA C 13 62.303 0.400 . 1 . . . A 10 VAL CA . 36006 1 117 . 1 1 24 24 VAL CB C 13 32.727 0.400 . 1 . . . A 10 VAL CB . 36006 1 118 . 1 1 24 24 VAL CG1 C 13 21.148 0.400 . 1 . . . A 10 VAL CG1 . 36006 1 119 . 1 1 24 24 VAL CG2 C 13 20.620 0.400 . 1 . . . A 10 VAL CG2 . 36006 1 120 . 1 1 24 24 VAL N N 15 119.658 0.400 . 1 . . . A 10 VAL N . 36006 1 121 . 1 1 25 25 LYS H H 1 8.547 0.020 . 1 . . . A 11 LYS H . 36006 1 122 . 1 1 25 25 LYS HA H 1 4.389 0.020 . 1 . . . A 11 LYS HA . 36006 1 123 . 1 1 25 25 LYS HB2 H 1 1.811 0.020 . 2 . . . A 11 LYS HB2 . 36006 1 124 . 1 1 25 25 LYS HB3 H 1 1.730 0.020 . 2 . . . A 11 LYS HB3 . 36006 1 125 . 1 1 25 25 LYS HG2 H 1 1.381 0.020 . 2 . . . A 11 LYS HG2 . 36006 1 126 . 1 1 25 25 LYS HG3 H 1 1.381 0.020 . 2 . . . A 11 LYS HG3 . 36006 1 127 . 1 1 25 25 LYS HD2 H 1 1.645 0.020 . 2 . . . A 11 LYS HD2 . 36006 1 128 . 1 1 25 25 LYS HD3 H 1 1.645 0.020 . 2 . . . A 11 LYS HD3 . 36006 1 129 . 1 1 25 25 LYS HE2 H 1 2.936 0.020 . 2 . . . A 11 LYS HE2 . 36006 1 130 . 1 1 25 25 LYS HE3 H 1 2.936 0.020 . 2 . . . A 11 LYS HE3 . 36006 1 131 . 1 1 25 25 LYS C C 13 176.707 0.400 . 1 . . . A 11 LYS C . 36006 1 132 . 1 1 25 25 LYS CA C 13 56.141 0.400 . 1 . . . A 11 LYS CA . 36006 1 133 . 1 1 25 25 LYS CB C 13 32.958 0.400 . 1 . . . A 11 LYS CB . 36006 1 134 . 1 1 25 25 LYS CG C 13 24.766 0.400 . 1 . . . A 11 LYS CG . 36006 1 135 . 1 1 25 25 LYS CD C 13 28.912 0.400 . 1 . . . A 11 LYS CD . 36006 1 136 . 1 1 25 25 LYS CE C 13 42.155 0.400 . 1 . . . A 11 LYS CE . 36006 1 137 . 1 1 25 25 LYS N N 15 125.993 0.400 . 1 . . . A 11 LYS N . 36006 1 138 . 1 1 26 26 THR H H 1 8.270 0.020 . 1 . . . A 12 THR H . 36006 1 139 . 1 1 26 26 THR HA H 1 4.271 0.020 . 1 . . . A 12 THR HA . 36006 1 140 . 1 1 26 26 THR HB H 1 4.172 0.020 . 1 . . . A 12 THR HB . 36006 1 141 . 1 1 26 26 THR HG21 H 1 1.151 0.020 . 1 . . . A 12 THR HG21 . 36006 1 142 . 1 1 26 26 THR HG22 H 1 1.151 0.020 . 1 . . . A 12 THR HG22 . 36006 1 143 . 1 1 26 26 THR HG23 H 1 1.151 0.020 . 1 . . . A 12 THR HG23 . 36006 1 144 . 1 1 26 26 THR C C 13 174.495 0.400 . 1 . . . A 12 THR C . 36006 1 145 . 1 1 26 26 THR CA C 13 61.932 0.400 . 1 . . . A 12 THR CA . 36006 1 146 . 1 1 26 26 THR CB C 13 69.757 0.400 . 1 . . . A 12 THR CB . 36006 1 147 . 1 1 26 26 THR CG2 C 13 21.642 0.400 . 1 . . . A 12 THR CG2 . 36006 1 148 . 1 1 26 26 THR N N 15 116.456 0.400 . 1 . . . A 12 THR N . 36006 1 149 . 1 1 27 27 GLU H H 1 8.527 0.020 . 1 . . . A 13 GLU H . 36006 1 150 . 1 1 27 27 GLU HA H 1 4.260 0.020 . 1 . . . A 13 GLU HA . 36006 1 151 . 1 1 27 27 GLU HB2 H 1 1.893 0.020 . 2 . . . A 13 GLU HB2 . 36006 1 152 . 1 1 27 27 GLU HB3 H 1 1.893 0.020 . 2 . . . A 13 GLU HB3 . 36006 1 153 . 1 1 27 27 GLU HG2 H 1 2.231 0.020 . 2 . . . A 13 GLU HG2 . 36006 1 154 . 1 1 27 27 GLU HG3 H 1 2.231 0.020 . 2 . . . A 13 GLU HG3 . 36006 1 155 . 1 1 27 27 GLU C C 13 175.984 0.400 . 1 . . . A 13 GLU C . 36006 1 156 . 1 1 27 27 GLU CA C 13 56.475 0.400 . 1 . . . A 13 GLU CA . 36006 1 157 . 1 1 27 27 GLU CB C 13 30.476 0.400 . 1 . . . A 13 GLU CB . 36006 1 158 . 1 1 27 27 GLU CG C 13 36.167 0.400 . 1 . . . A 13 GLU CG . 36006 1 159 . 1 1 27 27 GLU N N 15 123.255 0.400 . 1 . . . A 13 GLU N . 36006 1 160 . 1 1 28 28 ASN H H 1 8.544 0.020 . 1 . . . A 14 ASN H . 36006 1 161 . 1 1 28 28 ASN HA H 1 4.916 0.020 . 1 . . . A 14 ASN HA . 36006 1 162 . 1 1 28 28 ASN HB2 H 1 2.614 0.020 . 2 . . . A 14 ASN HB2 . 36006 1 163 . 1 1 28 28 ASN HB3 H 1 2.872 0.020 . 2 . . . A 14 ASN HB3 . 36006 1 164 . 1 1 28 28 ASN HD21 H 1 7.585 0.020 . 2 . . . A 14 ASN HD21 . 36006 1 165 . 1 1 28 28 ASN HD22 H 1 6.981 0.020 . 2 . . . A 14 ASN HD22 . 36006 1 166 . 1 1 28 28 ASN C C 13 174.762 0.400 . 1 . . . A 14 ASN C . 36006 1 167 . 1 1 28 28 ASN CA C 13 52.804 0.400 . 1 . . . A 14 ASN CA . 36006 1 168 . 1 1 28 28 ASN CB C 13 38.755 0.400 . 1 . . . A 14 ASN CB . 36006 1 169 . 1 1 28 28 ASN N N 15 120.049 0.400 . 1 . . . A 14 ASN N . 36006 1 170 . 1 1 28 28 ASN ND2 N 15 111.874 0.400 . 1 . . . A 14 ASN ND2 . 36006 1 171 . 1 1 29 29 ASN H H 1 8.642 0.020 . 1 . . . A 15 ASN H . 36006 1 172 . 1 1 29 29 ASN HA H 1 4.641 0.020 . 1 . . . A 15 ASN HA . 36006 1 173 . 1 1 29 29 ASN HB2 H 1 2.801 0.020 . 2 . . . A 15 ASN HB2 . 36006 1 174 . 1 1 29 29 ASN HB3 H 1 2.801 0.020 . 2 . . . A 15 ASN HB3 . 36006 1 175 . 1 1 29 29 ASN HD21 H 1 7.663 0.020 . 2 . . . A 15 ASN HD21 . 36006 1 176 . 1 1 29 29 ASN HD22 H 1 6.940 0.020 . 2 . . . A 15 ASN HD22 . 36006 1 177 . 1 1 29 29 ASN C C 13 174.866 0.400 . 1 . . . A 15 ASN C . 36006 1 178 . 1 1 29 29 ASN CA C 13 53.538 0.400 . 1 . . . A 15 ASN CA . 36006 1 179 . 1 1 29 29 ASN CB C 13 38.994 0.400 . 1 . . . A 15 ASN CB . 36006 1 180 . 1 1 29 29 ASN N N 15 120.464 0.400 . 1 . . . A 15 ASN N . 36006 1 181 . 1 1 29 29 ASN ND2 N 15 113.312 0.400 . 1 . . . A 15 ASN ND2 . 36006 1 182 . 1 1 30 30 ASP H H 1 8.366 0.020 . 1 . . . A 16 ASP H . 36006 1 183 . 1 1 30 30 ASP HA H 1 4.560 0.020 . 1 . . . A 16 ASP HA . 36006 1 184 . 1 1 30 30 ASP HB2 H 1 2.640 0.020 . 2 . . . A 16 ASP HB2 . 36006 1 185 . 1 1 30 30 ASP HB3 H 1 2.640 0.020 . 2 . . . A 16 ASP HB3 . 36006 1 186 . 1 1 30 30 ASP C C 13 175.853 0.400 . 1 . . . A 16 ASP C . 36006 1 187 . 1 1 30 30 ASP CA C 13 54.473 0.400 . 1 . . . A 16 ASP CA . 36006 1 188 . 1 1 30 30 ASP CB C 13 40.958 0.400 . 1 . . . A 16 ASP CB . 36006 1 189 . 1 1 30 30 ASP N N 15 119.811 0.400 . 1 . . . A 16 ASP N . 36006 1 190 . 1 1 31 31 HIS H H 1 8.173 0.020 . 1 . . . A 17 HIS H . 36006 1 191 . 1 1 31 31 HIS HA H 1 4.814 0.020 . 1 . . . A 17 HIS HA . 36006 1 192 . 1 1 31 31 HIS HB2 H 1 2.896 0.020 . 1 . . . A 17 HIS HB2 . 36006 1 193 . 1 1 31 31 HIS HB3 H 1 2.770 0.020 . 1 . . . A 17 HIS HB3 . 36006 1 194 . 1 1 31 31 HIS HD2 H 1 6.569 0.020 . 1 . . . A 17 HIS HD2 . 36006 1 195 . 1 1 31 31 HIS HE1 H 1 7.824 0.020 . 1 . . . A 17 HIS HE1 . 36006 1 196 . 1 1 31 31 HIS C C 13 174.959 0.400 . 1 . . . A 17 HIS C . 36006 1 197 . 1 1 31 31 HIS CA C 13 57.197 0.400 . 1 . . . A 17 HIS CA . 36006 1 198 . 1 1 31 31 HIS CB C 13 31.998 0.400 . 1 . . . A 17 HIS CB . 36006 1 199 . 1 1 31 31 HIS CD2 C 13 121.503 0.400 . 1 . . . A 17 HIS CD2 . 36006 1 200 . 1 1 31 31 HIS CE1 C 13 138.585 0.400 . 1 . . . A 17 HIS CE1 . 36006 1 201 . 1 1 31 31 HIS N N 15 116.999 0.400 . 1 . . . A 17 HIS N . 36006 1 202 . 1 1 32 32 ILE H H 1 9.126 0.020 . 1 . . . A 18 ILE H . 36006 1 203 . 1 1 32 32 ILE HA H 1 4.602 0.020 . 1 . . . A 18 ILE HA . 36006 1 204 . 1 1 32 32 ILE HB H 1 1.586 0.020 . 1 . . . A 18 ILE HB . 36006 1 205 . 1 1 32 32 ILE HG12 H 1 0.855 0.020 . 1 . . . A 18 ILE HG12 . 36006 1 206 . 1 1 32 32 ILE HG13 H 1 1.304 0.020 . 1 . . . A 18 ILE HG13 . 36006 1 207 . 1 1 32 32 ILE HG21 H 1 0.707 0.020 . 1 . . . A 18 ILE HG21 . 36006 1 208 . 1 1 32 32 ILE HG22 H 1 0.707 0.020 . 1 . . . A 18 ILE HG22 . 36006 1 209 . 1 1 32 32 ILE HG23 H 1 0.707 0.020 . 1 . . . A 18 ILE HG23 . 36006 1 210 . 1 1 32 32 ILE HD11 H 1 0.459 0.020 . 1 . . . A 18 ILE HD11 . 36006 1 211 . 1 1 32 32 ILE HD12 H 1 0.459 0.020 . 1 . . . A 18 ILE HD12 . 36006 1 212 . 1 1 32 32 ILE HD13 H 1 0.459 0.020 . 1 . . . A 18 ILE HD13 . 36006 1 213 . 1 1 32 32 ILE C C 13 172.723 0.400 . 1 . . . A 18 ILE C . 36006 1 214 . 1 1 32 32 ILE CA C 13 59.748 0.400 . 1 . . . A 18 ILE CA . 36006 1 215 . 1 1 32 32 ILE CB C 13 42.222 0.400 . 1 . . . A 18 ILE CB . 36006 1 216 . 1 1 32 32 ILE CG1 C 13 26.395 0.400 . 1 . . . A 18 ILE CG1 . 36006 1 217 . 1 1 32 32 ILE CG2 C 13 16.813 0.400 . 1 . . . A 18 ILE CG2 . 36006 1 218 . 1 1 32 32 ILE CD1 C 13 14.503 0.400 . 1 . . . A 18 ILE CD1 . 36006 1 219 . 1 1 32 32 ILE N N 15 117.863 0.400 . 1 . . . A 18 ILE N . 36006 1 220 . 1 1 33 33 ASN H H 1 8.995 0.020 . 1 . . . A 19 ASN H . 36006 1 221 . 1 1 33 33 ASN HA H 1 5.440 0.020 . 1 . . . A 19 ASN HA . 36006 1 222 . 1 1 33 33 ASN HB2 H 1 2.680 0.020 . 1 . . . A 19 ASN HB2 . 36006 1 223 . 1 1 33 33 ASN HB3 H 1 2.528 0.020 . 1 . . . A 19 ASN HB3 . 36006 1 224 . 1 1 33 33 ASN HD21 H 1 6.794 0.020 . 1 . . . A 19 ASN HD21 . 36006 1 225 . 1 1 33 33 ASN HD22 H 1 8.073 0.020 . 1 . . . A 19 ASN HD22 . 36006 1 226 . 1 1 33 33 ASN C C 13 174.625 0.400 . 1 . . . A 19 ASN C . 36006 1 227 . 1 1 33 33 ASN CA C 13 52.278 0.400 . 1 . . . A 19 ASN CA . 36006 1 228 . 1 1 33 33 ASN CB C 13 40.278 0.400 . 1 . . . A 19 ASN CB . 36006 1 229 . 1 1 33 33 ASN N N 15 122.648 0.400 . 1 . . . A 19 ASN N . 36006 1 230 . 1 1 33 33 ASN ND2 N 15 114.909 0.400 . 1 . . . A 19 ASN ND2 . 36006 1 231 . 1 1 34 34 LEU H H 1 9.035 0.020 . 1 . . . A 20 LEU H . 36006 1 232 . 1 1 34 34 LEU HA H 1 5.082 0.020 . 1 . . . A 20 LEU HA . 36006 1 233 . 1 1 34 34 LEU HB2 H 1 1.399 0.020 . 1 . . . A 20 LEU HB2 . 36006 1 234 . 1 1 34 34 LEU HB3 H 1 1.174 0.020 . 1 . . . A 20 LEU HB3 . 36006 1 235 . 1 1 34 34 LEU HG H 1 1.388 0.020 . 1 . . . A 20 LEU HG . 36006 1 236 . 1 1 34 34 LEU HD11 H 1 0.618 0.020 . 2 . . . A 20 LEU HD11 . 36006 1 237 . 1 1 34 34 LEU HD12 H 1 0.618 0.020 . 2 . . . A 20 LEU HD12 . 36006 1 238 . 1 1 34 34 LEU HD13 H 1 0.618 0.020 . 2 . . . A 20 LEU HD13 . 36006 1 239 . 1 1 34 34 LEU HD21 H 1 0.823 0.020 . 2 . . . A 20 LEU HD21 . 36006 1 240 . 1 1 34 34 LEU HD22 H 1 0.823 0.020 . 2 . . . A 20 LEU HD22 . 36006 1 241 . 1 1 34 34 LEU HD23 H 1 0.823 0.020 . 2 . . . A 20 LEU HD23 . 36006 1 242 . 1 1 34 34 LEU C C 13 175.761 0.400 . 1 . . . A 20 LEU C . 36006 1 243 . 1 1 34 34 LEU CA C 13 52.925 0.400 . 1 . . . A 20 LEU CA . 36006 1 244 . 1 1 34 34 LEU CB C 13 46.767 0.400 . 1 . . . A 20 LEU CB . 36006 1 245 . 1 1 34 34 LEU CG C 13 27.075 0.400 . 1 . . . A 20 LEU CG . 36006 1 246 . 1 1 34 34 LEU CD1 C 13 26.662 0.400 . 1 . . . A 20 LEU CD1 . 36006 1 247 . 1 1 34 34 LEU CD2 C 13 24.339 0.400 . 1 . . . A 20 LEU CD2 . 36006 1 248 . 1 1 34 34 LEU N N 15 123.387 0.400 . 1 . . . A 20 LEU N . 36006 1 249 . 1 1 35 35 LYS H H 1 8.635 0.020 . 1 . . . A 21 LYS H . 36006 1 250 . 1 1 35 35 LYS HA H 1 4.884 0.020 . 1 . . . A 21 LYS HA . 36006 1 251 . 1 1 35 35 LYS HB2 H 1 1.897 0.020 . 1 . . . A 21 LYS HB2 . 36006 1 252 . 1 1 35 35 LYS HB3 H 1 1.511 0.020 . 1 . . . A 21 LYS HB3 . 36006 1 253 . 1 1 35 35 LYS HG2 H 1 1.211 0.020 . 1 . . . A 21 LYS HG2 . 36006 1 254 . 1 1 35 35 LYS HG3 H 1 1.241 0.020 . 1 . . . A 21 LYS HG3 . 36006 1 255 . 1 1 35 35 LYS HD2 H 1 1.552 0.020 . 2 . . . A 21 LYS HD2 . 36006 1 256 . 1 1 35 35 LYS HD3 H 1 1.552 0.020 . 2 . . . A 21 LYS HD3 . 36006 1 257 . 1 1 35 35 LYS HE2 H 1 2.826 0.020 . 1 . . . A 21 LYS HE2 . 36006 1 258 . 1 1 35 35 LYS HE3 H 1 2.870 0.020 . 1 . . . A 21 LYS HE3 . 36006 1 259 . 1 1 35 35 LYS C C 13 175.198 0.400 . 1 . . . A 21 LYS C . 36006 1 260 . 1 1 35 35 LYS CA C 13 55.059 0.400 . 1 . . . A 21 LYS CA . 36006 1 261 . 1 1 35 35 LYS CB C 13 34.531 0.400 . 1 . . . A 21 LYS CB . 36006 1 262 . 1 1 35 35 LYS CG C 13 25.823 0.400 . 1 . . . A 21 LYS CG . 36006 1 263 . 1 1 35 35 LYS CD C 13 29.229 0.400 . 1 . . . A 21 LYS CD . 36006 1 264 . 1 1 35 35 LYS CE C 13 42.031 0.400 . 1 . . . A 21 LYS CE . 36006 1 265 . 1 1 35 35 LYS N N 15 120.540 0.400 . 1 . . . A 21 LYS N . 36006 1 266 . 1 1 36 36 VAL H H 1 9.189 0.020 . 1 . . . A 22 VAL H . 36006 1 267 . 1 1 36 36 VAL HA H 1 4.897 0.020 . 1 . . . A 22 VAL HA . 36006 1 268 . 1 1 36 36 VAL HB H 1 1.998 0.020 . 1 . . . A 22 VAL HB . 36006 1 269 . 1 1 36 36 VAL HG11 H 1 0.049 0.020 . 2 . . . A 22 VAL HG11 . 36006 1 270 . 1 1 36 36 VAL HG12 H 1 0.049 0.020 . 2 . . . A 22 VAL HG12 . 36006 1 271 . 1 1 36 36 VAL HG13 H 1 0.049 0.020 . 2 . . . A 22 VAL HG13 . 36006 1 272 . 1 1 36 36 VAL HG21 H 1 0.731 0.020 . 2 . . . A 22 VAL HG21 . 36006 1 273 . 1 1 36 36 VAL HG22 H 1 0.731 0.020 . 2 . . . A 22 VAL HG22 . 36006 1 274 . 1 1 36 36 VAL HG23 H 1 0.731 0.020 . 2 . . . A 22 VAL HG23 . 36006 1 275 . 1 1 36 36 VAL C C 13 175.445 0.400 . 1 . . . A 22 VAL C . 36006 1 276 . 1 1 36 36 VAL CA C 13 61.230 0.400 . 1 . . . A 22 VAL CA . 36006 1 277 . 1 1 36 36 VAL CB C 13 32.552 0.400 . 1 . . . A 22 VAL CB . 36006 1 278 . 1 1 36 36 VAL CG1 C 13 22.514 0.400 . 1 . . . A 22 VAL CG1 . 36006 1 279 . 1 1 36 36 VAL CG2 C 13 21.768 0.400 . 1 . . . A 22 VAL CG2 . 36006 1 280 . 1 1 36 36 VAL N N 15 121.584 0.400 . 1 . . . A 22 VAL N . 36006 1 281 . 1 1 37 37 ALA H H 1 9.296 0.020 . 1 . . . A 23 ALA H . 36006 1 282 . 1 1 37 37 ALA HA H 1 5.255 0.020 . 1 . . . A 23 ALA HA . 36006 1 283 . 1 1 37 37 ALA HB1 H 1 1.383 0.020 . 1 . . . A 23 ALA HB1 . 36006 1 284 . 1 1 37 37 ALA HB2 H 1 1.383 0.020 . 1 . . . A 23 ALA HB2 . 36006 1 285 . 1 1 37 37 ALA HB3 H 1 1.383 0.020 . 1 . . . A 23 ALA HB3 . 36006 1 286 . 1 1 37 37 ALA C C 13 176.943 0.400 . 1 . . . A 23 ALA C . 36006 1 287 . 1 1 37 37 ALA CA C 13 50.797 0.400 . 1 . . . A 23 ALA CA . 36006 1 288 . 1 1 37 37 ALA CB C 13 21.092 0.400 . 1 . . . A 23 ALA CB . 36006 1 289 . 1 1 37 37 ALA N N 15 133.039 0.400 . 1 . . . A 23 ALA N . 36006 1 290 . 1 1 38 38 GLY H H 1 8.625 0.020 . 1 . . . A 24 GLY H . 36006 1 291 . 1 1 38 38 GLY HA2 H 1 4.562 0.020 . 1 . . . A 24 GLY HA2 . 36006 1 292 . 1 1 38 38 GLY HA3 H 1 3.759 0.020 . 1 . . . A 24 GLY HA3 . 36006 1 293 . 1 1 38 38 GLY C C 13 175.915 0.400 . 1 . . . A 24 GLY C . 36006 1 294 . 1 1 38 38 GLY CA C 13 43.817 0.400 . 1 . . . A 24 GLY CA . 36006 1 295 . 1 1 38 38 GLY N N 15 109.970 0.400 . 1 . . . A 24 GLY N . 36006 1 296 . 1 1 39 39 GLN H H 1 9.022 0.020 . 1 . . . A 25 GLN H . 36006 1 297 . 1 1 39 39 GLN HA H 1 4.156 0.020 . 1 . . . A 25 GLN HA . 36006 1 298 . 1 1 39 39 GLN HB2 H 1 2.201 0.020 . 1 . . . A 25 GLN HB2 . 36006 1 299 . 1 1 39 39 GLN HB3 H 1 2.034 0.020 . 1 . . . A 25 GLN HB3 . 36006 1 300 . 1 1 39 39 GLN HG2 H 1 2.429 0.020 . 2 . . . A 25 GLN HG2 . 36006 1 301 . 1 1 39 39 GLN HG3 H 1 2.429 0.020 . 2 . . . A 25 GLN HG3 . 36006 1 302 . 1 1 39 39 GLN HE21 H 1 7.626 0.020 . 1 . . . A 25 GLN HE21 . 36006 1 303 . 1 1 39 39 GLN HE22 H 1 7.023 0.020 . 1 . . . A 25 GLN HE22 . 36006 1 304 . 1 1 39 39 GLN C C 13 175.932 0.400 . 1 . . . A 25 GLN C . 36006 1 305 . 1 1 39 39 GLN CA C 13 57.781 0.400 . 1 . . . A 25 GLN CA . 36006 1 306 . 1 1 39 39 GLN CB C 13 28.739 0.400 . 1 . . . A 25 GLN CB . 36006 1 307 . 1 1 39 39 GLN CG C 13 34.772 0.400 . 1 . . . A 25 GLN CG . 36006 1 308 . 1 1 39 39 GLN N N 15 120.800 0.400 . 1 . . . A 25 GLN N . 36006 1 309 . 1 1 39 39 GLN NE2 N 15 114.285 0.400 . 1 . . . A 25 GLN NE2 . 36006 1 310 . 1 1 40 40 ASP H H 1 8.293 0.020 . 1 . . . A 26 ASP H . 36006 1 311 . 1 1 40 40 ASP HA H 1 4.498 0.020 . 1 . . . A 26 ASP HA . 36006 1 312 . 1 1 40 40 ASP HB2 H 1 3.037 0.020 . 1 . . . A 26 ASP HB2 . 36006 1 313 . 1 1 40 40 ASP HB3 H 1 2.648 0.020 . 1 . . . A 26 ASP HB3 . 36006 1 314 . 1 1 40 40 ASP C C 13 176.862 0.400 . 1 . . . A 26 ASP C . 36006 1 315 . 1 1 40 40 ASP CA C 13 53.118 0.400 . 1 . . . A 26 ASP CA . 36006 1 316 . 1 1 40 40 ASP CB C 13 40.072 0.400 . 1 . . . A 26 ASP CB . 36006 1 317 . 1 1 40 40 ASP N N 15 116.961 0.400 . 1 . . . A 26 ASP N . 36006 1 318 . 1 1 41 41 GLY H H 1 7.899 0.020 . 1 . . . A 27 GLY H . 36006 1 319 . 1 1 41 41 GLY HA2 H 1 4.279 0.020 . 1 . . . A 27 GLY HA2 . 36006 1 320 . 1 1 41 41 GLY HA3 H 1 3.718 0.020 . 1 . . . A 27 GLY HA3 . 36006 1 321 . 1 1 41 41 GLY C C 13 174.270 0.400 . 1 . . . A 27 GLY C . 36006 1 322 . 1 1 41 41 GLY CA C 13 45.255 0.400 . 1 . . . A 27 GLY CA . 36006 1 323 . 1 1 41 41 GLY N N 15 108.386 0.400 . 1 . . . A 27 GLY N . 36006 1 324 . 1 1 42 42 SER H H 1 8.020 0.020 . 1 . . . A 28 SER H . 36006 1 325 . 1 1 42 42 SER HA H 1 4.325 0.020 . 1 . . . A 28 SER HA . 36006 1 326 . 1 1 42 42 SER HB2 H 1 3.852 0.020 . 2 . . . A 28 SER HB2 . 36006 1 327 . 1 1 42 42 SER HB3 H 1 3.907 0.020 . 2 . . . A 28 SER HB3 . 36006 1 328 . 1 1 42 42 SER C C 13 174.488 0.400 . 1 . . . A 28 SER C . 36006 1 329 . 1 1 42 42 SER CA C 13 58.470 0.400 . 1 . . . A 28 SER CA . 36006 1 330 . 1 1 42 42 SER CB C 13 63.786 0.400 . 1 . . . A 28 SER CB . 36006 1 331 . 1 1 42 42 SER N N 15 116.956 0.400 . 1 . . . A 28 SER N . 36006 1 332 . 1 1 43 43 VAL H H 1 8.600 0.020 . 1 . . . A 29 VAL H . 36006 1 333 . 1 1 43 43 VAL HA H 1 4.954 0.020 . 1 . . . A 29 VAL HA . 36006 1 334 . 1 1 43 43 VAL HB H 1 1.925 0.020 . 1 . . . A 29 VAL HB . 36006 1 335 . 1 1 43 43 VAL HG11 H 1 0.820 0.020 . 2 . . . A 29 VAL HG11 . 36006 1 336 . 1 1 43 43 VAL HG12 H 1 0.820 0.020 . 2 . . . A 29 VAL HG12 . 36006 1 337 . 1 1 43 43 VAL HG13 H 1 0.820 0.020 . 2 . . . A 29 VAL HG13 . 36006 1 338 . 1 1 43 43 VAL HG21 H 1 0.915 0.020 . 2 . . . A 29 VAL HG21 . 36006 1 339 . 1 1 43 43 VAL HG22 H 1 0.915 0.020 . 2 . . . A 29 VAL HG22 . 36006 1 340 . 1 1 43 43 VAL HG23 H 1 0.915 0.020 . 2 . . . A 29 VAL HG23 . 36006 1 341 . 1 1 43 43 VAL C C 13 175.460 0.400 . 1 . . . A 29 VAL C . 36006 1 342 . 1 1 43 43 VAL CA C 13 61.983 0.400 . 1 . . . A 29 VAL CA . 36006 1 343 . 1 1 43 43 VAL CB C 13 35.080 0.400 . 1 . . . A 29 VAL CB . 36006 1 344 . 1 1 43 43 VAL CG1 C 13 21.863 0.400 . 1 . . . A 29 VAL CG1 . 36006 1 345 . 1 1 43 43 VAL CG2 C 13 21.332 0.400 . 1 . . . A 29 VAL CG2 . 36006 1 346 . 1 1 43 43 VAL N N 15 122.589 0.400 . 1 . . . A 29 VAL N . 36006 1 347 . 1 1 44 44 VAL H H 1 8.624 0.020 . 1 . . . A 30 VAL H . 36006 1 348 . 1 1 44 44 VAL HA H 1 4.346 0.020 . 1 . . . A 30 VAL HA . 36006 1 349 . 1 1 44 44 VAL HB H 1 2.071 0.020 . 1 . . . A 30 VAL HB . 36006 1 350 . 1 1 44 44 VAL HG11 H 1 0.761 0.020 . 2 . . . A 30 VAL HG11 . 36006 1 351 . 1 1 44 44 VAL HG12 H 1 0.761 0.020 . 2 . . . A 30 VAL HG12 . 36006 1 352 . 1 1 44 44 VAL HG13 H 1 0.761 0.020 . 2 . . . A 30 VAL HG13 . 36006 1 353 . 1 1 44 44 VAL HG21 H 1 1.047 0.020 . 2 . . . A 30 VAL HG21 . 36006 1 354 . 1 1 44 44 VAL HG22 H 1 1.047 0.020 . 2 . . . A 30 VAL HG22 . 36006 1 355 . 1 1 44 44 VAL HG23 H 1 1.047 0.020 . 2 . . . A 30 VAL HG23 . 36006 1 356 . 1 1 44 44 VAL C C 13 174.278 0.400 . 1 . . . A 30 VAL C . 36006 1 357 . 1 1 44 44 VAL CA C 13 60.939 0.400 . 1 . . . A 30 VAL CA . 36006 1 358 . 1 1 44 44 VAL CB C 13 34.937 0.400 . 1 . . . A 30 VAL CB . 36006 1 359 . 1 1 44 44 VAL CG1 C 13 22.706 0.400 . 1 . . . A 30 VAL CG1 . 36006 1 360 . 1 1 44 44 VAL CG2 C 13 21.507 0.400 . 1 . . . A 30 VAL CG2 . 36006 1 361 . 1 1 44 44 VAL N N 15 127.343 0.400 . 1 . . . A 30 VAL N . 36006 1 362 . 1 1 45 45 GLN H H 1 8.513 0.020 . 1 . . . A 31 GLN H . 36006 1 363 . 1 1 45 45 GLN HA H 1 5.187 0.020 . 1 . . . A 31 GLN HA . 36006 1 364 . 1 1 45 45 GLN HB2 H 1 2.044 0.020 . 1 . . . A 31 GLN HB2 . 36006 1 365 . 1 1 45 45 GLN HB3 H 1 1.818 0.020 . 1 . . . A 31 GLN HB3 . 36006 1 366 . 1 1 45 45 GLN HG2 H 1 2.198 0.020 . 1 . . . A 31 GLN HG2 . 36006 1 367 . 1 1 45 45 GLN HG3 H 1 2.101 0.020 . 1 . . . A 31 GLN HG3 . 36006 1 368 . 1 1 45 45 GLN HE21 H 1 6.928 0.020 . 1 . . . A 31 GLN HE21 . 36006 1 369 . 1 1 45 45 GLN HE22 H 1 7.427 0.020 . 1 . . . A 31 GLN HE22 . 36006 1 370 . 1 1 45 45 GLN C C 13 174.809 0.400 . 1 . . . A 31 GLN C . 36006 1 371 . 1 1 45 45 GLN CA C 13 55.144 0.400 . 1 . . . A 31 GLN CA . 36006 1 372 . 1 1 45 45 GLN CB C 13 31.136 0.400 . 1 . . . A 31 GLN CB . 36006 1 373 . 1 1 45 45 GLN CG C 13 34.650 0.400 . 1 . . . A 31 GLN CG . 36006 1 374 . 1 1 45 45 GLN N N 15 125.247 0.400 . 1 . . . A 31 GLN N . 36006 1 375 . 1 1 45 45 GLN NE2 N 15 111.891 0.400 . 1 . . . A 31 GLN NE2 . 36006 1 376 . 1 1 46 46 PHE H H 1 9.097 0.020 . 1 . . . A 32 PHE H . 36006 1 377 . 1 1 46 46 PHE HA H 1 4.691 0.020 . 1 . . . A 32 PHE HA . 36006 1 378 . 1 1 46 46 PHE HB2 H 1 2.517 0.020 . 1 . . . A 32 PHE HB2 . 36006 1 379 . 1 1 46 46 PHE HB3 H 1 2.938 0.020 . 1 . . . A 32 PHE HB3 . 36006 1 380 . 1 1 46 46 PHE HD1 H 1 7.064 0.020 . 1 . . . A 32 PHE HD1 . 36006 1 381 . 1 1 46 46 PHE HD2 H 1 7.064 0.020 . 1 . . . A 32 PHE HD2 . 36006 1 382 . 1 1 46 46 PHE HE1 H 1 7.188 0.020 . 1 . . . A 32 PHE HE1 . 36006 1 383 . 1 1 46 46 PHE HE2 H 1 7.188 0.020 . 1 . . . A 32 PHE HE2 . 36006 1 384 . 1 1 46 46 PHE HZ H 1 7.251 0.020 . 1 . . . A 32 PHE HZ . 36006 1 385 . 1 1 46 46 PHE C C 13 173.558 0.400 . 1 . . . A 32 PHE C . 36006 1 386 . 1 1 46 46 PHE CA C 13 57.443 0.400 . 1 . . . A 32 PHE CA . 36006 1 387 . 1 1 46 46 PHE CB C 13 44.781 0.400 . 1 . . . A 32 PHE CB . 36006 1 388 . 1 1 46 46 PHE CD1 C 13 132.140 0.400 . 1 . . . A 32 PHE CD1 . 36006 1 389 . 1 1 46 46 PHE CD2 C 13 132.114 0.400 . 1 . . . A 32 PHE CD2 . 36006 1 390 . 1 1 46 46 PHE CE1 C 13 132.153 0.400 . 1 . . . A 32 PHE CE1 . 36006 1 391 . 1 1 46 46 PHE CE2 C 13 132.153 0.400 . 1 . . . A 32 PHE CE2 . 36006 1 392 . 1 1 46 46 PHE CZ C 13 129.789 0.400 . 1 . . . A 32 PHE CZ . 36006 1 393 . 1 1 46 46 PHE N N 15 121.088 0.400 . 1 . . . A 32 PHE N . 36006 1 394 . 1 1 47 47 LYS H H 1 8.483 0.020 . 1 . . . A 33 LYS H . 36006 1 395 . 1 1 47 47 LYS HA H 1 5.324 0.020 . 1 . . . A 33 LYS HA . 36006 1 396 . 1 1 47 47 LYS HB2 H 1 1.557 0.020 . 2 . . . A 33 LYS HB2 . 36006 1 397 . 1 1 47 47 LYS HB3 H 1 1.622 0.020 . 2 . . . A 33 LYS HB3 . 36006 1 398 . 1 1 47 47 LYS HG2 H 1 1.159 0.020 . 1 . . . A 33 LYS HG2 . 36006 1 399 . 1 1 47 47 LYS HG3 H 1 1.281 0.020 . 1 . . . A 33 LYS HG3 . 36006 1 400 . 1 1 47 47 LYS HD2 H 1 1.393 0.020 . 2 . . . A 33 LYS HD2 . 36006 1 401 . 1 1 47 47 LYS HD3 H 1 1.393 0.020 . 2 . . . A 33 LYS HD3 . 36006 1 402 . 1 1 47 47 LYS HE2 H 1 2.630 0.020 . 2 . . . A 33 LYS HE2 . 36006 1 403 . 1 1 47 47 LYS HE3 H 1 2.630 0.020 . 2 . . . A 33 LYS HE3 . 36006 1 404 . 1 1 47 47 LYS C C 13 176.085 0.400 . 1 . . . A 33 LYS C . 36006 1 405 . 1 1 47 47 LYS CA C 13 55.539 0.400 . 1 . . . A 33 LYS CA . 36006 1 406 . 1 1 47 47 LYS CB C 13 33.892 0.400 . 1 . . . A 33 LYS CB . 36006 1 407 . 1 1 47 47 LYS CG C 13 24.896 0.400 . 1 . . . A 33 LYS CG . 36006 1 408 . 1 1 47 47 LYS CD C 13 29.211 0.400 . 1 . . . A 33 LYS CD . 36006 1 409 . 1 1 47 47 LYS CE C 13 41.582 0.400 . 1 . . . A 33 LYS CE . 36006 1 410 . 1 1 47 47 LYS N N 15 123.041 0.400 . 1 . . . A 33 LYS N . 36006 1 411 . 1 1 48 48 ILE H H 1 8.956 0.020 . 1 . . . A 34 ILE H . 36006 1 412 . 1 1 48 48 ILE HA H 1 4.841 0.020 . 1 . . . A 34 ILE HA . 36006 1 413 . 1 1 48 48 ILE HB H 1 1.796 0.020 . 1 . . . A 34 ILE HB . 36006 1 414 . 1 1 48 48 ILE HG12 H 1 1.450 0.020 . 1 . . . A 34 ILE HG12 . 36006 1 415 . 1 1 48 48 ILE HG13 H 1 1.305 0.020 . 1 . . . A 34 ILE HG13 . 36006 1 416 . 1 1 48 48 ILE HG21 H 1 0.770 0.020 . 1 . . . A 34 ILE HG21 . 36006 1 417 . 1 1 48 48 ILE HG22 H 1 0.770 0.020 . 1 . . . A 34 ILE HG22 . 36006 1 418 . 1 1 48 48 ILE HG23 H 1 0.770 0.020 . 1 . . . A 34 ILE HG23 . 36006 1 419 . 1 1 48 48 ILE HD11 H 1 0.661 0.020 . 1 . . . A 34 ILE HD11 . 36006 1 420 . 1 1 48 48 ILE HD12 H 1 0.661 0.020 . 1 . . . A 34 ILE HD12 . 36006 1 421 . 1 1 48 48 ILE HD13 H 1 0.661 0.020 . 1 . . . A 34 ILE HD13 . 36006 1 422 . 1 1 48 48 ILE C C 13 173.613 0.400 . 1 . . . A 34 ILE C . 36006 1 423 . 1 1 48 48 ILE CA C 13 59.376 0.400 . 1 . . . A 34 ILE CA . 36006 1 424 . 1 1 48 48 ILE CB C 13 42.373 0.400 . 1 . . . A 34 ILE CB . 36006 1 425 . 1 1 48 48 ILE CG1 C 13 26.622 0.400 . 1 . . . A 34 ILE CG1 . 36006 1 426 . 1 1 48 48 ILE CG2 C 13 16.475 0.400 . 1 . . . A 34 ILE CG2 . 36006 1 427 . 1 1 48 48 ILE CD1 C 13 14.436 0.400 . 1 . . . A 34 ILE CD1 . 36006 1 428 . 1 1 48 48 ILE N N 15 122.444 0.400 . 1 . . . A 34 ILE N . 36006 1 429 . 1 1 49 49 LYS H H 1 8.308 0.020 . 1 . . . A 35 LYS H . 36006 1 430 . 1 1 49 49 LYS HA H 1 4.445 0.020 . 1 . . . A 35 LYS HA . 36006 1 431 . 1 1 49 49 LYS HB2 H 1 1.725 0.020 . 1 . . . A 35 LYS HB2 . 36006 1 432 . 1 1 49 49 LYS HB3 H 1 1.789 0.020 . 1 . . . A 35 LYS HB3 . 36006 1 433 . 1 1 49 49 LYS HG2 H 1 1.179 0.020 . 1 . . . A 35 LYS HG2 . 36006 1 434 . 1 1 49 49 LYS HG3 H 1 0.697 0.020 . 1 . . . A 35 LYS HG3 . 36006 1 435 . 1 1 49 49 LYS HD2 H 1 1.496 0.020 . 2 . . . A 35 LYS HD2 . 36006 1 436 . 1 1 49 49 LYS HD3 H 1 1.496 0.020 . 2 . . . A 35 LYS HD3 . 36006 1 437 . 1 1 49 49 LYS HE2 H 1 2.825 0.020 . 2 . . . A 35 LYS HE2 . 36006 1 438 . 1 1 49 49 LYS HE3 H 1 2.858 0.020 . 2 . . . A 35 LYS HE3 . 36006 1 439 . 1 1 49 49 LYS C C 13 178.547 0.400 . 1 . . . A 35 LYS C . 36006 1 440 . 1 1 49 49 LYS CA C 13 56.904 0.400 . 1 . . . A 35 LYS CA . 36006 1 441 . 1 1 49 49 LYS CB C 13 32.287 0.400 . 1 . . . A 35 LYS CB . 36006 1 442 . 1 1 49 49 LYS CG C 13 25.989 0.400 . 1 . . . A 35 LYS CG . 36006 1 443 . 1 1 49 49 LYS CD C 13 29.324 0.400 . 1 . . . A 35 LYS CD . 36006 1 444 . 1 1 49 49 LYS CE C 13 42.031 0.400 . 1 . . . A 35 LYS CE . 36006 1 445 . 1 1 49 49 LYS N N 15 123.703 0.400 . 1 . . . A 35 LYS N . 36006 1 446 . 1 1 50 50 ARG H H 1 8.129 0.020 . 1 . . . A 36 ARG H . 36006 1 447 . 1 1 50 50 ARG HA H 1 3.587 0.020 . 1 . . . A 36 ARG HA . 36006 1 448 . 1 1 50 50 ARG HB2 H 1 1.257 0.020 . 1 . . . A 36 ARG HB2 . 36006 1 449 . 1 1 50 50 ARG HB3 H 1 1.460 0.020 . 1 . . . A 36 ARG HB3 . 36006 1 450 . 1 1 50 50 ARG HG2 H 1 1.520 0.020 . 1 . . . A 36 ARG HG2 . 36006 1 451 . 1 1 50 50 ARG HG3 H 1 1.452 0.020 . 1 . . . A 36 ARG HG3 . 36006 1 452 . 1 1 50 50 ARG HD2 H 1 3.143 0.020 . 1 . . . A 36 ARG HD2 . 36006 1 453 . 1 1 50 50 ARG HD3 H 1 3.240 0.020 . 1 . . . A 36 ARG HD3 . 36006 1 454 . 1 1 50 50 ARG HE H 1 7.308 0.020 . 1 . . . A 36 ARG HE . 36006 1 455 . 1 1 50 50 ARG C C 13 175.775 0.400 . 1 . . . A 36 ARG C . 36006 1 456 . 1 1 50 50 ARG CA C 13 59.783 0.400 . 1 . . . A 36 ARG CA . 36006 1 457 . 1 1 50 50 ARG CB C 13 29.821 0.400 . 1 . . . A 36 ARG CB . 36006 1 458 . 1 1 50 50 ARG CG C 13 30.082 0.400 . 1 . . . A 36 ARG CG . 36006 1 459 . 1 1 50 50 ARG CD C 13 42.977 0.400 . 1 . . . A 36 ARG CD . 36006 1 460 . 1 1 50 50 ARG N N 15 117.958 0.400 . 1 . . . A 36 ARG N . 36006 1 461 . 1 1 50 50 ARG NE N 15 83.975 0.400 . 1 . . . A 36 ARG NE . 36006 1 462 . 1 1 51 51 HIS H H 1 7.841 0.020 . 1 . . . A 37 HIS H . 36006 1 463 . 1 1 51 51 HIS HA H 1 4.772 0.020 . 1 . . . A 37 HIS HA . 36006 1 464 . 1 1 51 51 HIS HB2 H 1 3.373 0.020 . 2 . . . A 37 HIS HB2 . 36006 1 465 . 1 1 51 51 HIS HB3 H 1 2.888 0.020 . 2 . . . A 37 HIS HB3 . 36006 1 466 . 1 1 51 51 HIS HD2 H 1 7.106 0.020 . 1 . . . A 37 HIS HD2 . 36006 1 467 . 1 1 51 51 HIS HE1 H 1 7.819 0.020 . 1 . . . A 37 HIS HE1 . 36006 1 468 . 1 1 51 51 HIS C C 13 174.653 0.400 . 1 . . . A 37 HIS C . 36006 1 469 . 1 1 51 51 HIS CA C 13 55.236 0.400 . 1 . . . A 37 HIS CA . 36006 1 470 . 1 1 51 51 HIS CB C 13 29.548 0.400 . 1 . . . A 37 HIS CB . 36006 1 471 . 1 1 51 51 HIS CD2 C 13 120.004 0.400 . 1 . . . A 37 HIS CD2 . 36006 1 472 . 1 1 51 51 HIS CE1 C 13 137.906 0.400 . 1 . . . A 37 HIS CE1 . 36006 1 473 . 1 1 51 51 HIS N N 15 111.513 0.400 . 1 . . . A 37 HIS N . 36006 1 474 . 1 1 52 52 THR H H 1 7.419 0.020 . 1 . . . A 38 THR H . 36006 1 475 . 1 1 52 52 THR HA H 1 4.517 0.020 . 1 . . . A 38 THR HA . 36006 1 476 . 1 1 52 52 THR HB H 1 4.059 0.020 . 1 . . . A 38 THR HB . 36006 1 477 . 1 1 52 52 THR HG21 H 1 1.390 0.020 . 1 . . . A 38 THR HG21 . 36006 1 478 . 1 1 52 52 THR HG22 H 1 1.390 0.020 . 1 . . . A 38 THR HG22 . 36006 1 479 . 1 1 52 52 THR HG23 H 1 1.390 0.020 . 1 . . . A 38 THR HG23 . 36006 1 480 . 1 1 52 52 THR CA C 13 60.821 0.400 . 1 . . . A 38 THR CA . 36006 1 481 . 1 1 52 52 THR CB C 13 70.531 0.400 . 1 . . . A 38 THR CB . 36006 1 482 . 1 1 52 52 THR CG2 C 13 21.716 0.400 . 1 . . . A 38 THR CG2 . 36006 1 483 . 1 1 52 52 THR N N 15 121.521 0.400 . 1 . . . A 38 THR N . 36006 1 484 . 1 1 53 53 PRO HA H 1 4.230 0.020 . 1 . . . A 39 PRO HA . 36006 1 485 . 1 1 53 53 PRO HB2 H 1 2.275 0.020 . 1 . . . A 39 PRO HB2 . 36006 1 486 . 1 1 53 53 PRO HB3 H 1 2.037 0.020 . 1 . . . A 39 PRO HB3 . 36006 1 487 . 1 1 53 53 PRO HG2 H 1 1.912 0.020 . 1 . . . A 39 PRO HG2 . 36006 1 488 . 1 1 53 53 PRO HG3 H 1 2.092 0.020 . 1 . . . A 39 PRO HG3 . 36006 1 489 . 1 1 53 53 PRO HD2 H 1 3.957 0.020 . 1 . . . A 39 PRO HD2 . 36006 1 490 . 1 1 53 53 PRO HD3 H 1 3.697 0.020 . 1 . . . A 39 PRO HD3 . 36006 1 491 . 1 1 53 53 PRO C C 13 178.309 0.400 . 1 . . . A 39 PRO C . 36006 1 492 . 1 1 53 53 PRO CA C 13 62.740 0.400 . 1 . . . A 39 PRO CA . 36006 1 493 . 1 1 53 53 PRO CB C 13 32.169 0.400 . 1 . . . A 39 PRO CB . 36006 1 494 . 1 1 53 53 PRO CG C 13 28.012 0.400 . 1 . . . A 39 PRO CG . 36006 1 495 . 1 1 53 53 PRO CD C 13 51.076 0.400 . 1 . . . A 39 PRO CD . 36006 1 496 . 1 1 54 54 LEU H H 1 9.090 0.020 . 1 . . . A 40 LEU H . 36006 1 497 . 1 1 54 54 LEU HA H 1 3.759 0.020 . 1 . . . A 40 LEU HA . 36006 1 498 . 1 1 54 54 LEU HB2 H 1 1.673 0.020 . 1 . . . A 40 LEU HB2 . 36006 1 499 . 1 1 54 54 LEU HB3 H 1 1.021 0.020 . 1 . . . A 40 LEU HB3 . 36006 1 500 . 1 1 54 54 LEU HG H 1 1.486 0.020 . 1 . . . A 40 LEU HG . 36006 1 501 . 1 1 54 54 LEU HD11 H 1 0.544 0.020 . 2 . . . A 40 LEU HD11 . 36006 1 502 . 1 1 54 54 LEU HD12 H 1 0.544 0.020 . 2 . . . A 40 LEU HD12 . 36006 1 503 . 1 1 54 54 LEU HD13 H 1 0.544 0.020 . 2 . . . A 40 LEU HD13 . 36006 1 504 . 1 1 54 54 LEU HD21 H 1 0.587 0.020 . 2 . . . A 40 LEU HD21 . 36006 1 505 . 1 1 54 54 LEU HD22 H 1 0.587 0.020 . 2 . . . A 40 LEU HD22 . 36006 1 506 . 1 1 54 54 LEU HD23 H 1 0.587 0.020 . 2 . . . A 40 LEU HD23 . 36006 1 507 . 1 1 54 54 LEU C C 13 177.273 0.400 . 1 . . . A 40 LEU C . 36006 1 508 . 1 1 54 54 LEU CA C 13 57.418 0.400 . 1 . . . A 40 LEU CA . 36006 1 509 . 1 1 54 54 LEU CB C 13 41.588 0.400 . 1 . . . A 40 LEU CB . 36006 1 510 . 1 1 54 54 LEU CG C 13 29.171 0.400 . 1 . . . A 40 LEU CG . 36006 1 511 . 1 1 54 54 LEU CD1 C 13 26.563 0.400 . 1 . . . A 40 LEU CD1 . 36006 1 512 . 1 1 54 54 LEU CD2 C 13 24.667 0.400 . 1 . . . A 40 LEU CD2 . 36006 1 513 . 1 1 54 54 LEU N N 15 122.451 0.400 . 1 . . . A 40 LEU N . 36006 1 514 . 1 1 55 55 SER H H 1 8.413 0.020 . 1 . . . A 41 SER H . 36006 1 515 . 1 1 55 55 SER HA H 1 3.919 0.020 . 1 . . . A 41 SER HA . 36006 1 516 . 1 1 55 55 SER CA C 13 61.943 0.400 . 1 . . . A 41 SER CA . 36006 1 517 . 1 1 55 55 SER N N 15 116.008 0.400 . 1 . . . A 41 SER N . 36006 1 518 . 1 1 56 56 ALY H H 1 7.658 0.020 . 1 . . . A 42 ALY H . 36006 1 519 . 1 1 56 56 ALY HB2 H 1 1.708 0.020 . 1 . . . A 42 ALY HB2 . 36006 1 520 . 1 1 56 56 ALY HB3 H 1 1.843 0.020 . 1 . . . A 42 ALY HB3 . 36006 1 521 . 1 1 56 56 ALY HCA H 1 3.926 0.020 . 1 . . . A 42 ALY HCA . 36006 1 522 . 1 1 56 56 ALY HD2 H 1 1.515 0.020 . 2 . . . A 42 ALY HD2 . 36006 1 523 . 1 1 56 56 ALY HD3 H 1 1.515 0.020 . 2 . . . A 42 ALY HD3 . 36006 1 524 . 1 1 56 56 ALY HE2 H 1 3.186 0.020 . 2 . . . A 42 ALY HE2 . 36006 1 525 . 1 1 56 56 ALY HE3 H 1 3.186 0.020 . 2 . . . A 42 ALY HE3 . 36006 1 526 . 1 1 56 56 ALY HG2 H 1 1.446 0.020 . 1 . . . A 42 ALY HG2 . 36006 1 527 . 1 1 56 56 ALY HG3 H 1 1.340 0.020 . 1 . . . A 42 ALY HG3 . 36006 1 528 . 1 1 56 56 ALY HH31 H 1 1.984 0.020 . 1 . . . A 42 ALY HH31 . 36006 1 529 . 1 1 56 56 ALY HH32 H 1 1.984 0.020 . 1 . . . A 42 ALY HH32 . 36006 1 530 . 1 1 56 56 ALY HH33 H 1 1.984 0.020 . 1 . . . A 42 ALY HH33 . 36006 1 531 . 1 1 56 56 ALY HZ H 1 8.013 0.020 . 1 . . . A 42 ALY HZ . 36006 1 532 . 1 1 57 57 LEU H H 1 6.847 0.020 . 1 . . . A 43 LEU H . 36006 1 533 . 1 1 57 57 LEU HA H 1 3.535 0.020 . 1 . . . A 43 LEU HA . 36006 1 534 . 1 1 57 57 LEU HB2 H 1 1.324 0.020 . 1 . . . A 43 LEU HB2 . 36006 1 535 . 1 1 57 57 LEU HB3 H 1 1.410 0.020 . 1 . . . A 43 LEU HB3 . 36006 1 536 . 1 1 57 57 LEU HG H 1 0.642 0.020 . 1 . . . A 43 LEU HG . 36006 1 537 . 1 1 57 57 LEU HD11 H 1 0.355 0.020 . 2 . . . A 43 LEU HD11 . 36006 1 538 . 1 1 57 57 LEU HD12 H 1 0.355 0.020 . 2 . . . A 43 LEU HD12 . 36006 1 539 . 1 1 57 57 LEU HD13 H 1 0.355 0.020 . 2 . . . A 43 LEU HD13 . 36006 1 540 . 1 1 57 57 LEU HD21 H 1 0.150 0.020 . 2 . . . A 43 LEU HD21 . 36006 1 541 . 1 1 57 57 LEU HD22 H 1 0.150 0.020 . 2 . . . A 43 LEU HD22 . 36006 1 542 . 1 1 57 57 LEU HD23 H 1 0.150 0.020 . 2 . . . A 43 LEU HD23 . 36006 1 543 . 1 1 57 57 LEU C C 13 177.280 0.400 . 1 . . . A 43 LEU C . 36006 1 544 . 1 1 57 57 LEU CA C 13 57.897 0.400 . 1 . . . A 43 LEU CA . 36006 1 545 . 1 1 57 57 LEU CB C 13 42.131 0.400 . 1 . . . A 43 LEU CB . 36006 1 546 . 1 1 57 57 LEU CG C 13 26.396 0.400 . 1 . . . A 43 LEU CG . 36006 1 547 . 1 1 57 57 LEU CD1 C 13 27.476 0.400 . 1 . . . A 43 LEU CD1 . 36006 1 548 . 1 1 57 57 LEU CD2 C 13 24.053 0.400 . 1 . . . A 43 LEU CD2 . 36006 1 549 . 1 1 57 57 LEU N N 15 121.681 0.400 . 1 . . . A 43 LEU N . 36006 1 550 . 1 1 58 58 MET H H 1 8.252 0.020 . 1 . . . A 44 MET H . 36006 1 551 . 1 1 58 58 MET HA H 1 3.255 0.020 . 1 . . . A 44 MET HA . 36006 1 552 . 1 1 58 58 MET HB2 H 1 1.660 0.020 . 2 . . . A 44 MET HB2 . 36006 1 553 . 1 1 58 58 MET HB3 H 1 1.660 0.020 . 2 . . . A 44 MET HB3 . 36006 1 554 . 1 1 58 58 MET HG2 H 1 0.221 0.020 . 1 . . . A 44 MET HG2 . 36006 1 555 . 1 1 58 58 MET HG3 H 1 1.839 0.020 . 1 . . . A 44 MET HG3 . 36006 1 556 . 1 1 58 58 MET HE1 H 1 1.466 0.020 . 1 . . . A 44 MET HE1 . 36006 1 557 . 1 1 58 58 MET HE2 H 1 1.466 0.020 . 1 . . . A 44 MET HE2 . 36006 1 558 . 1 1 58 58 MET HE3 H 1 1.466 0.020 . 1 . . . A 44 MET HE3 . 36006 1 559 . 1 1 58 58 MET C C 13 177.827 0.400 . 1 . . . A 44 MET C . 36006 1 560 . 1 1 58 58 MET CA C 13 59.597 0.400 . 1 . . . A 44 MET CA . 36006 1 561 . 1 1 58 58 MET CB C 13 32.771 0.400 . 1 . . . A 44 MET CB . 36006 1 562 . 1 1 58 58 MET CG C 13 31.432 0.400 . 1 . . . A 44 MET CG . 36006 1 563 . 1 1 58 58 MET CE C 13 17.560 0.400 . 1 . . . A 44 MET CE . 36006 1 564 . 1 1 58 58 MET N N 15 119.125 0.400 . 1 . . . A 44 MET N . 36006 1 565 . 1 1 59 59 LYS H H 1 8.265 0.020 . 1 . . . A 45 LYS H . 36006 1 566 . 1 1 59 59 LYS HA H 1 3.981 0.020 . 1 . . . A 45 LYS HA . 36006 1 567 . 1 1 59 59 LYS HB2 H 1 1.819 0.020 . 2 . . . A 45 LYS HB2 . 36006 1 568 . 1 1 59 59 LYS HB3 H 1 1.819 0.020 . 2 . . . A 45 LYS HB3 . 36006 1 569 . 1 1 59 59 LYS HG2 H 1 1.382 0.020 . 1 . . . A 45 LYS HG2 . 36006 1 570 . 1 1 59 59 LYS HG3 H 1 1.558 0.020 . 1 . . . A 45 LYS HG3 . 36006 1 571 . 1 1 59 59 LYS HD2 H 1 1.635 0.020 . 2 . . . A 45 LYS HD2 . 36006 1 572 . 1 1 59 59 LYS HD3 H 1 1.635 0.020 . 2 . . . A 45 LYS HD3 . 36006 1 573 . 1 1 59 59 LYS HE2 H 1 2.939 0.020 . 2 . . . A 45 LYS HE2 . 36006 1 574 . 1 1 59 59 LYS HE3 H 1 2.939 0.020 . 2 . . . A 45 LYS HE3 . 36006 1 575 . 1 1 59 59 LYS C C 13 178.800 0.400 . 1 . . . A 45 LYS C . 36006 1 576 . 1 1 59 59 LYS CA C 13 59.893 0.400 . 1 . . . A 45 LYS CA . 36006 1 577 . 1 1 59 59 LYS CB C 13 32.637 0.400 . 1 . . . A 45 LYS CB . 36006 1 578 . 1 1 59 59 LYS CG C 13 25.724 0.400 . 1 . . . A 45 LYS CG . 36006 1 579 . 1 1 59 59 LYS CD C 13 29.341 0.400 . 1 . . . A 45 LYS CD . 36006 1 580 . 1 1 59 59 LYS CE C 13 42.155 0.400 . 1 . . . A 45 LYS CE . 36006 1 581 . 1 1 59 59 LYS N N 15 118.685 0.400 . 1 . . . A 45 LYS N . 36006 1 582 . 1 1 60 60 ALA H H 1 7.517 0.020 . 1 . . . A 46 ALA H . 36006 1 583 . 1 1 60 60 ALA HA H 1 4.235 0.020 . 1 . . . A 46 ALA HA . 36006 1 584 . 1 1 60 60 ALA HB1 H 1 1.502 0.020 . 1 . . . A 46 ALA HB1 . 36006 1 585 . 1 1 60 60 ALA HB2 H 1 1.502 0.020 . 1 . . . A 46 ALA HB2 . 36006 1 586 . 1 1 60 60 ALA HB3 H 1 1.502 0.020 . 1 . . . A 46 ALA HB3 . 36006 1 587 . 1 1 60 60 ALA C C 13 180.765 0.400 . 1 . . . A 46 ALA C . 36006 1 588 . 1 1 60 60 ALA CA C 13 55.038 0.400 . 1 . . . A 46 ALA CA . 36006 1 589 . 1 1 60 60 ALA CB C 13 18.471 0.400 . 1 . . . A 46 ALA CB . 36006 1 590 . 1 1 60 60 ALA N N 15 121.734 0.400 . 1 . . . A 46 ALA N . 36006 1 591 . 1 1 61 61 TYR H H 1 8.854 0.020 . 1 . . . A 47 TYR H . 36006 1 592 . 1 1 61 61 TYR HA H 1 4.075 0.020 . 1 . . . A 47 TYR HA . 36006 1 593 . 1 1 61 61 TYR HB2 H 1 3.268 0.020 . 1 . . . A 47 TYR HB2 . 36006 1 594 . 1 1 61 61 TYR HB3 H 1 3.019 0.020 . 1 . . . A 47 TYR HB3 . 36006 1 595 . 1 1 61 61 TYR HD1 H 1 7.068 0.020 . 1 . . . A 47 TYR HD1 . 36006 1 596 . 1 1 61 61 TYR HD2 H 1 7.068 0.020 . 1 . . . A 47 TYR HD2 . 36006 1 597 . 1 1 61 61 TYR HE1 H 1 6.639 0.020 . 1 . . . A 47 TYR HE1 . 36006 1 598 . 1 1 61 61 TYR HE2 H 1 6.639 0.020 . 1 . . . A 47 TYR HE2 . 36006 1 599 . 1 1 61 61 TYR C C 13 176.899 0.400 . 1 . . . A 47 TYR C . 36006 1 600 . 1 1 61 61 TYR CA C 13 63.026 0.400 . 1 . . . A 47 TYR CA . 36006 1 601 . 1 1 61 61 TYR CB C 13 38.321 0.400 . 1 . . . A 47 TYR CB . 36006 1 602 . 1 1 61 61 TYR CD1 C 13 131.890 0.400 . 1 . . . A 47 TYR CD1 . 36006 1 603 . 1 1 61 61 TYR CE1 C 13 118.725 0.400 . 1 . . . A 47 TYR CE1 . 36006 1 604 . 1 1 61 61 TYR CE2 C 13 118.725 0.400 . 1 . . . A 47 TYR CE2 . 36006 1 605 . 1 1 61 61 TYR N N 15 120.221 0.400 . 1 . . . A 47 TYR N . 36006 1 606 . 1 1 62 62 CYS H H 1 8.383 0.020 . 1 . . . A 48 CYS H . 36006 1 607 . 1 1 62 62 CYS HA H 1 3.760 0.020 . 1 . . . A 48 CYS HA . 36006 1 608 . 1 1 62 62 CYS HB2 H 1 3.082 0.020 . 2 . . . A 48 CYS HB2 . 36006 1 609 . 1 1 62 62 CYS HB3 H 1 3.173 0.020 . 2 . . . A 48 CYS HB3 . 36006 1 610 . 1 1 62 62 CYS C C 13 177.235 0.400 . 1 . . . A 48 CYS C . 36006 1 611 . 1 1 62 62 CYS CA C 13 65.839 0.400 . 1 . . . A 48 CYS CA . 36006 1 612 . 1 1 62 62 CYS CB C 13 26.144 0.400 . 1 . . . A 48 CYS CB . 36006 1 613 . 1 1 62 62 CYS N N 15 117.142 0.400 . 1 . . . A 48 CYS N . 36006 1 614 . 1 1 63 63 GLU H H 1 8.290 0.020 . 1 . . . A 49 GLU H . 36006 1 615 . 1 1 63 63 GLU HA H 1 4.058 0.020 . 1 . . . A 49 GLU HA . 36006 1 616 . 1 1 63 63 GLU HB2 H 1 2.134 0.020 . 1 . . . A 49 GLU HB2 . 36006 1 617 . 1 1 63 63 GLU HB3 H 1 2.051 0.020 . 1 . . . A 49 GLU HB3 . 36006 1 618 . 1 1 63 63 GLU HG2 H 1 2.238 0.020 . 1 . . . A 49 GLU HG2 . 36006 1 619 . 1 1 63 63 GLU HG3 H 1 2.430 0.020 . 1 . . . A 49 GLU HG3 . 36006 1 620 . 1 1 63 63 GLU C C 13 179.258 0.400 . 1 . . . A 49 GLU C . 36006 1 621 . 1 1 63 63 GLU CA C 13 59.171 0.400 . 1 . . . A 49 GLU CA . 36006 1 622 . 1 1 63 63 GLU CB C 13 29.547 0.400 . 1 . . . A 49 GLU CB . 36006 1 623 . 1 1 63 63 GLU CG C 13 36.427 0.400 . 1 . . . A 49 GLU CG . 36006 1 624 . 1 1 63 63 GLU N N 15 118.743 0.400 . 1 . . . A 49 GLU N . 36006 1 625 . 1 1 64 64 ARG H H 1 8.023 0.020 . 1 . . . A 50 ARG H . 36006 1 626 . 1 1 64 64 ARG HA H 1 4.058 0.020 . 1 . . . A 50 ARG HA . 36006 1 627 . 1 1 64 64 ARG HB2 H 1 1.909 0.020 . 1 . . . A 50 ARG HB2 . 36006 1 628 . 1 1 64 64 ARG HB3 H 1 1.989 0.020 . 1 . . . A 50 ARG HB3 . 36006 1 629 . 1 1 64 64 ARG HG2 H 1 1.772 0.020 . 2 . . . A 50 ARG HG2 . 36006 1 630 . 1 1 64 64 ARG HG3 H 1 1.772 0.020 . 2 . . . A 50 ARG HG3 . 36006 1 631 . 1 1 64 64 ARG HD2 H 1 3.119 0.020 . 2 . . . A 50 ARG HD2 . 36006 1 632 . 1 1 64 64 ARG HD3 H 1 3.170 0.020 . 2 . . . A 50 ARG HD3 . 36006 1 633 . 1 1 64 64 ARG C C 13 178.106 0.400 . 1 . . . A 50 ARG C . 36006 1 634 . 1 1 64 64 ARG CA C 13 58.761 0.400 . 1 . . . A 50 ARG CA . 36006 1 635 . 1 1 64 64 ARG CB C 13 30.096 0.400 . 1 . . . A 50 ARG CB . 36006 1 636 . 1 1 64 64 ARG CG C 13 26.911 0.400 . 1 . . . A 50 ARG CG . 36006 1 637 . 1 1 64 64 ARG CD C 13 43.553 0.400 . 1 . . . A 50 ARG CD . 36006 1 638 . 1 1 64 64 ARG N N 15 119.685 0.400 . 1 . . . A 50 ARG N . 36006 1 639 . 1 1 65 65 GLN H H 1 7.772 0.020 . 1 . . . A 51 GLN H . 36006 1 640 . 1 1 65 65 GLN HA H 1 4.251 0.020 . 1 . . . A 51 GLN HA . 36006 1 641 . 1 1 65 65 GLN HB2 H 1 1.355 0.020 . 1 . . . A 51 GLN HB2 . 36006 1 642 . 1 1 65 65 GLN HB3 H 1 1.986 0.020 . 1 . . . A 51 GLN HB3 . 36006 1 643 . 1 1 65 65 GLN HG2 H 1 1.632 0.020 . 2 . . . A 51 GLN HG2 . 36006 1 644 . 1 1 65 65 GLN HG3 H 1 1.632 0.020 . 2 . . . A 51 GLN HG3 . 36006 1 645 . 1 1 65 65 GLN HE21 H 1 6.721 0.020 . 1 . . . A 51 GLN HE21 . 36006 1 646 . 1 1 65 65 GLN HE22 H 1 6.785 0.020 . 1 . . . A 51 GLN HE22 . 36006 1 647 . 1 1 65 65 GLN C C 13 176.187 0.400 . 1 . . . A 51 GLN C . 36006 1 648 . 1 1 65 65 GLN CA C 13 54.707 0.400 . 1 . . . A 51 GLN CA . 36006 1 649 . 1 1 65 65 GLN CB C 13 30.489 0.400 . 1 . . . A 51 GLN CB . 36006 1 650 . 1 1 65 65 GLN CG C 13 33.597 0.400 . 1 . . . A 51 GLN CG . 36006 1 651 . 1 1 65 65 GLN N N 15 112.549 0.400 . 1 . . . A 51 GLN N . 36006 1 652 . 1 1 65 65 GLN NE2 N 15 109.398 0.400 . 1 . . . A 51 GLN NE2 . 36006 1 653 . 1 1 66 66 GLY H H 1 7.720 0.020 . 1 . . . A 52 GLY H . 36006 1 654 . 1 1 66 66 GLY HA2 H 1 3.901 0.020 . 2 . . . A 52 GLY HA2 . 36006 1 655 . 1 1 66 66 GLY HA3 H 1 3.901 0.020 . 2 . . . A 52 GLY HA3 . 36006 1 656 . 1 1 66 66 GLY C C 13 174.549 0.400 . 1 . . . A 52 GLY C . 36006 1 657 . 1 1 66 66 GLY CA C 13 46.781 0.400 . 1 . . . A 52 GLY CA . 36006 1 658 . 1 1 66 66 GLY N N 15 109.944 0.400 . 1 . . . A 52 GLY N . 36006 1 659 . 1 1 67 67 LEU H H 1 8.069 0.020 . 1 . . . A 53 LEU H . 36006 1 660 . 1 1 67 67 LEU HA H 1 4.676 0.020 . 1 . . . A 53 LEU HA . 36006 1 661 . 1 1 67 67 LEU HB2 H 1 1.366 0.020 . 1 . . . A 53 LEU HB2 . 36006 1 662 . 1 1 67 67 LEU HB3 H 1 1.465 0.020 . 1 . . . A 53 LEU HB3 . 36006 1 663 . 1 1 67 67 LEU HG H 1 1.348 0.020 . 1 . . . A 53 LEU HG . 36006 1 664 . 1 1 67 67 LEU HD11 H 1 0.824 0.020 . 2 . . . A 53 LEU HD11 . 36006 1 665 . 1 1 67 67 LEU HD12 H 1 0.824 0.020 . 2 . . . A 53 LEU HD12 . 36006 1 666 . 1 1 67 67 LEU HD13 H 1 0.824 0.020 . 2 . . . A 53 LEU HD13 . 36006 1 667 . 1 1 67 67 LEU HD21 H 1 0.778 0.020 . 2 . . . A 53 LEU HD21 . 36006 1 668 . 1 1 67 67 LEU HD22 H 1 0.778 0.020 . 2 . . . A 53 LEU HD22 . 36006 1 669 . 1 1 67 67 LEU HD23 H 1 0.778 0.020 . 2 . . . A 53 LEU HD23 . 36006 1 670 . 1 1 67 67 LEU C C 13 175.849 0.400 . 1 . . . A 53 LEU C . 36006 1 671 . 1 1 67 67 LEU CA C 13 53.119 0.400 . 1 . . . A 53 LEU CA . 36006 1 672 . 1 1 67 67 LEU CB C 13 45.978 0.400 . 1 . . . A 53 LEU CB . 36006 1 673 . 1 1 67 67 LEU CG C 13 26.363 0.400 . 1 . . . A 53 LEU CG . 36006 1 674 . 1 1 67 67 LEU CD1 C 13 26.314 0.400 . 1 . . . A 53 LEU CD1 . 36006 1 675 . 1 1 67 67 LEU CD2 C 13 22.597 0.400 . 1 . . . A 53 LEU CD2 . 36006 1 676 . 1 1 67 67 LEU N N 15 119.085 0.400 . 1 . . . A 53 LEU N . 36006 1 677 . 1 1 68 68 SER H H 1 8.533 0.020 . 1 . . . A 54 SER H . 36006 1 678 . 1 1 68 68 SER HA H 1 4.729 0.020 . 1 . . . A 54 SER HA . 36006 1 679 . 1 1 68 68 SER HB2 H 1 3.787 0.020 . 1 . . . A 54 SER HB2 . 36006 1 680 . 1 1 68 68 SER HB3 H 1 3.945 0.020 . 1 . . . A 54 SER HB3 . 36006 1 681 . 1 1 68 68 SER C C 13 175.812 0.400 . 1 . . . A 54 SER C . 36006 1 682 . 1 1 68 68 SER CA C 13 56.303 0.400 . 1 . . . A 54 SER CA . 36006 1 683 . 1 1 68 68 SER CB C 13 64.431 0.400 . 1 . . . A 54 SER CB . 36006 1 684 . 1 1 68 68 SER N N 15 114.706 0.400 . 1 . . . A 54 SER N . 36006 1 685 . 1 1 69 69 MET H H 1 9.001 0.020 . 1 . . . A 55 MET H . 36006 1 686 . 1 1 69 69 MET HA H 1 4.308 0.020 . 1 . . . A 55 MET HA . 36006 1 687 . 1 1 69 69 MET HB2 H 1 2.132 0.020 . 1 . . . A 55 MET HB2 . 36006 1 688 . 1 1 69 69 MET HB3 H 1 2.737 0.020 . 1 . . . A 55 MET HB3 . 36006 1 689 . 1 1 69 69 MET HG2 H 1 2.709 0.020 . 2 . . . A 55 MET HG2 . 36006 1 690 . 1 1 69 69 MET HG3 H 1 2.709 0.020 . 2 . . . A 55 MET HG3 . 36006 1 691 . 1 1 69 69 MET HE1 H 1 2.074 0.020 . 1 . . . A 55 MET HE1 . 36006 1 692 . 1 1 69 69 MET HE2 H 1 2.074 0.020 . 1 . . . A 55 MET HE2 . 36006 1 693 . 1 1 69 69 MET HE3 H 1 2.074 0.020 . 1 . . . A 55 MET HE3 . 36006 1 694 . 1 1 69 69 MET C C 13 177.494 0.400 . 1 . . . A 55 MET C . 36006 1 695 . 1 1 69 69 MET CA C 13 57.852 0.400 . 1 . . . A 55 MET CA . 36006 1 696 . 1 1 69 69 MET CB C 13 32.631 0.400 . 1 . . . A 55 MET CB . 36006 1 697 . 1 1 69 69 MET CG C 13 32.925 0.400 . 1 . . . A 55 MET CG . 36006 1 698 . 1 1 69 69 MET CE C 13 16.994 0.400 . 1 . . . A 55 MET CE . 36006 1 699 . 1 1 69 69 MET N N 15 126.367 0.400 . 1 . . . A 55 MET N . 36006 1 700 . 1 1 70 70 ARG H H 1 8.040 0.020 . 1 . . . A 56 ARG H . 36006 1 701 . 1 1 70 70 ARG HA H 1 4.272 0.020 . 1 . . . A 56 ARG HA . 36006 1 702 . 1 1 70 70 ARG HB2 H 1 1.887 0.020 . 2 . . . A 56 ARG HB2 . 36006 1 703 . 1 1 70 70 ARG HB3 H 1 1.781 0.020 . 2 . . . A 56 ARG HB3 . 36006 1 704 . 1 1 70 70 ARG HG2 H 1 1.650 0.020 . 2 . . . A 56 ARG HG2 . 36006 1 705 . 1 1 70 70 ARG HG3 H 1 1.650 0.020 . 2 . . . A 56 ARG HG3 . 36006 1 706 . 1 1 70 70 ARG HD2 H 1 3.199 0.020 . 2 . . . A 56 ARG HD2 . 36006 1 707 . 1 1 70 70 ARG HD3 H 1 3.199 0.020 . 2 . . . A 56 ARG HD3 . 36006 1 708 . 1 1 70 70 ARG HE H 1 7.228 0.020 . 1 . . . A 56 ARG HE . 36006 1 709 . 1 1 70 70 ARG C C 13 177.455 0.400 . 1 . . . A 56 ARG C . 36006 1 710 . 1 1 70 70 ARG CA C 13 57.484 0.400 . 1 . . . A 56 ARG CA . 36006 1 711 . 1 1 70 70 ARG CB C 13 30.111 0.400 . 1 . . . A 56 ARG CB . 36006 1 712 . 1 1 70 70 ARG CG C 13 27.285 0.400 . 1 . . . A 56 ARG CG . 36006 1 713 . 1 1 70 70 ARG CD C 13 43.059 0.400 . 1 . . . A 56 ARG CD . 36006 1 714 . 1 1 70 70 ARG N N 15 114.272 0.400 . 1 . . . A 56 ARG N . 36006 1 715 . 1 1 70 70 ARG NE N 15 84.995 0.400 . 1 . . . A 56 ARG NE . 36006 1 716 . 1 1 71 71 GLN H H 1 7.833 0.020 . 1 . . . A 57 GLN H . 36006 1 717 . 1 1 71 71 GLN HA H 1 4.440 0.020 . 1 . . . A 57 GLN HA . 36006 1 718 . 1 1 71 71 GLN HB2 H 1 2.342 0.020 . 1 . . . A 57 GLN HB2 . 36006 1 719 . 1 1 71 71 GLN HB3 H 1 2.189 0.020 . 1 . . . A 57 GLN HB3 . 36006 1 720 . 1 1 71 71 GLN HG2 H 1 2.396 0.020 . 1 . . . A 57 GLN HG2 . 36006 1 721 . 1 1 71 71 GLN HG3 H 1 2.317 0.020 . 1 . . . A 57 GLN HG3 . 36006 1 722 . 1 1 71 71 GLN HE21 H 1 7.592 0.020 . 1 . . . A 57 GLN HE21 . 36006 1 723 . 1 1 71 71 GLN HE22 H 1 6.944 0.020 . 1 . . . A 57 GLN HE22 . 36006 1 724 . 1 1 71 71 GLN C C 13 175.209 0.400 . 1 . . . A 57 GLN C . 36006 1 725 . 1 1 71 71 GLN CA C 13 55.887 0.400 . 1 . . . A 57 GLN CA . 36006 1 726 . 1 1 71 71 GLN CB C 13 31.048 0.400 . 1 . . . A 57 GLN CB . 36006 1 727 . 1 1 71 71 GLN CG C 13 34.753 0.400 . 1 . . . A 57 GLN CG . 36006 1 728 . 1 1 71 71 GLN N N 15 115.694 0.400 . 1 . . . A 57 GLN N . 36006 1 729 . 1 1 71 71 GLN NE2 N 15 112.029 0.400 . 1 . . . A 57 GLN NE2 . 36006 1 730 . 1 1 72 72 ILE H H 1 7.329 0.020 . 1 . . . A 58 ILE H . 36006 1 731 . 1 1 72 72 ILE HA H 1 4.977 0.020 . 1 . . . A 58 ILE HA . 36006 1 732 . 1 1 72 72 ILE HB H 1 1.642 0.020 . 1 . . . A 58 ILE HB . 36006 1 733 . 1 1 72 72 ILE HG12 H 1 1.191 0.020 . 1 . . . A 58 ILE HG12 . 36006 1 734 . 1 1 72 72 ILE HG13 H 1 1.143 0.020 . 1 . . . A 58 ILE HG13 . 36006 1 735 . 1 1 72 72 ILE HG21 H 1 0.628 0.020 . 1 . . . A 58 ILE HG21 . 36006 1 736 . 1 1 72 72 ILE HG22 H 1 0.628 0.020 . 1 . . . A 58 ILE HG22 . 36006 1 737 . 1 1 72 72 ILE HG23 H 1 0.628 0.020 . 1 . . . A 58 ILE HG23 . 36006 1 738 . 1 1 72 72 ILE HD11 H 1 0.695 0.020 . 1 . . . A 58 ILE HD11 . 36006 1 739 . 1 1 72 72 ILE HD12 H 1 0.695 0.020 . 1 . . . A 58 ILE HD12 . 36006 1 740 . 1 1 72 72 ILE HD13 H 1 0.695 0.020 . 1 . . . A 58 ILE HD13 . 36006 1 741 . 1 1 72 72 ILE C C 13 174.254 0.400 . 1 . . . A 58 ILE C . 36006 1 742 . 1 1 72 72 ILE CA C 13 58.984 0.400 . 1 . . . A 58 ILE CA . 36006 1 743 . 1 1 72 72 ILE CB C 13 41.251 0.400 . 1 . . . A 58 ILE CB . 36006 1 744 . 1 1 72 72 ILE CG1 C 13 25.489 0.400 . 1 . . . A 58 ILE CG1 . 36006 1 745 . 1 1 72 72 ILE CG2 C 13 19.139 0.400 . 1 . . . A 58 ILE CG2 . 36006 1 746 . 1 1 72 72 ILE CD1 C 13 14.627 0.400 . 1 . . . A 58 ILE CD1 . 36006 1 747 . 1 1 72 72 ILE N N 15 115.201 0.400 . 1 . . . A 58 ILE N . 36006 1 748 . 1 1 73 73 ARG H H 1 8.483 0.020 . 1 . . . A 59 ARG H . 36006 1 749 . 1 1 73 73 ARG HA H 1 4.615 0.020 . 1 . . . A 59 ARG HA . 36006 1 750 . 1 1 73 73 ARG HB2 H 1 1.721 0.020 . 1 . . . A 59 ARG HB2 . 36006 1 751 . 1 1 73 73 ARG HB3 H 1 1.336 0.020 . 1 . . . A 59 ARG HB3 . 36006 1 752 . 1 1 73 73 ARG HG2 H 1 1.445 0.020 . 1 . . . A 59 ARG HG2 . 36006 1 753 . 1 1 73 73 ARG HG3 H 1 1.497 0.020 . 1 . . . A 59 ARG HG3 . 36006 1 754 . 1 1 73 73 ARG HD2 H 1 3.142 0.020 . 1 . . . A 59 ARG HD2 . 36006 1 755 . 1 1 73 73 ARG HD3 H 1 3.256 0.020 . 1 . . . A 59 ARG HD3 . 36006 1 756 . 1 1 73 73 ARG HE H 1 7.378 0.020 . 1 . . . A 59 ARG HE . 36006 1 757 . 1 1 73 73 ARG C C 13 173.701 0.400 . 1 . . . A 59 ARG C . 36006 1 758 . 1 1 73 73 ARG CA C 13 53.767 0.400 . 1 . . . A 59 ARG CA . 36006 1 759 . 1 1 73 73 ARG CB C 13 33.293 0.400 . 1 . . . A 59 ARG CB . 36006 1 760 . 1 1 73 73 ARG CG C 13 26.797 0.400 . 1 . . . A 59 ARG CG . 36006 1 761 . 1 1 73 73 ARG CD C 13 43.224 0.400 . 1 . . . A 59 ARG CD . 36006 1 762 . 1 1 73 73 ARG N N 15 121.124 0.400 . 1 . . . A 59 ARG N . 36006 1 763 . 1 1 73 73 ARG NE N 15 84.023 0.400 . 1 . . . A 59 ARG NE . 36006 1 764 . 1 1 74 74 PHE H H 1 9.071 0.020 . 1 . . . A 60 PHE H . 36006 1 765 . 1 1 74 74 PHE HA H 1 5.321 0.020 . 1 . . . A 60 PHE HA . 36006 1 766 . 1 1 74 74 PHE HB2 H 1 2.854 0.020 . 1 . . . A 60 PHE HB2 . 36006 1 767 . 1 1 74 74 PHE HB3 H 1 2.592 0.020 . 1 . . . A 60 PHE HB3 . 36006 1 768 . 1 1 74 74 PHE HD1 H 1 7.047 0.020 . 1 . . . A 60 PHE HD1 . 36006 1 769 . 1 1 74 74 PHE HD2 H 1 7.047 0.020 . 1 . . . A 60 PHE HD2 . 36006 1 770 . 1 1 74 74 PHE HE1 H 1 6.840 0.020 . 1 . . . A 60 PHE HE1 . 36006 1 771 . 1 1 74 74 PHE HE2 H 1 6.840 0.020 . 1 . . . A 60 PHE HE2 . 36006 1 772 . 1 1 74 74 PHE HZ H 1 7.224 0.020 . 1 . . . A 60 PHE HZ . 36006 1 773 . 1 1 74 74 PHE C C 13 176.036 0.400 . 1 . . . A 60 PHE C . 36006 1 774 . 1 1 74 74 PHE CA C 13 56.174 0.400 . 1 . . . A 60 PHE CA . 36006 1 775 . 1 1 74 74 PHE CB C 13 41.686 0.400 . 1 . . . A 60 PHE CB . 36006 1 776 . 1 1 74 74 PHE CD1 C 13 132.271 0.400 . 1 . . . A 60 PHE CD1 . 36006 1 777 . 1 1 74 74 PHE CD2 C 13 132.271 0.400 . 1 . . . A 60 PHE CD2 . 36006 1 778 . 1 1 74 74 PHE CE1 C 13 130.718 0.400 . 1 . . . A 60 PHE CE1 . 36006 1 779 . 1 1 74 74 PHE CE2 C 13 130.718 0.400 . 1 . . . A 60 PHE CE2 . 36006 1 780 . 1 1 74 74 PHE CZ C 13 130.887 0.400 . 1 . . . A 60 PHE CZ . 36006 1 781 . 1 1 74 74 PHE N N 15 120.142 0.400 . 1 . . . A 60 PHE N . 36006 1 782 . 1 1 75 75 ARG H H 1 9.561 0.020 . 1 . . . A 61 ARG H . 36006 1 783 . 1 1 75 75 ARG HA H 1 5.215 0.020 . 1 . . . A 61 ARG HA . 36006 1 784 . 1 1 75 75 ARG HB2 H 1 1.539 0.020 . 1 . . . A 61 ARG HB2 . 36006 1 785 . 1 1 75 75 ARG HB3 H 1 1.724 0.020 . 1 . . . A 61 ARG HB3 . 36006 1 786 . 1 1 75 75 ARG HG2 H 1 1.279 0.020 . 1 . . . A 61 ARG HG2 . 36006 1 787 . 1 1 75 75 ARG HG3 H 1 1.405 0.020 . 1 . . . A 61 ARG HG3 . 36006 1 788 . 1 1 75 75 ARG HD2 H 1 2.679 0.020 . 1 . . . A 61 ARG HD2 . 36006 1 789 . 1 1 75 75 ARG HD3 H 1 2.717 0.020 . 1 . . . A 61 ARG HD3 . 36006 1 790 . 1 1 75 75 ARG HE H 1 7.166 0.020 . 1 . . . A 61 ARG HE . 36006 1 791 . 1 1 75 75 ARG C C 13 173.704 0.400 . 1 . . . A 61 ARG C . 36006 1 792 . 1 1 75 75 ARG CA C 13 54.878 0.400 . 1 . . . A 61 ARG CA . 36006 1 793 . 1 1 75 75 ARG CB C 13 35.974 0.400 . 1 . . . A 61 ARG CB . 36006 1 794 . 1 1 75 75 ARG CG C 13 27.779 0.400 . 1 . . . A 61 ARG CG . 36006 1 795 . 1 1 75 75 ARG CD C 13 43.633 0.400 . 1 . . . A 61 ARG CD . 36006 1 796 . 1 1 75 75 ARG N N 15 121.928 0.400 . 1 . . . A 61 ARG N . 36006 1 797 . 1 1 75 75 ARG NE N 15 83.645 0.400 . 1 . . . A 61 ARG NE . 36006 1 798 . 1 1 76 76 PHE H H 1 9.005 0.020 . 1 . . . A 62 PHE H . 36006 1 799 . 1 1 76 76 PHE HA H 1 5.322 0.020 . 1 . . . A 62 PHE HA . 36006 1 800 . 1 1 76 76 PHE HB2 H 1 2.936 0.020 . 1 . . . A 62 PHE HB2 . 36006 1 801 . 1 1 76 76 PHE HB3 H 1 2.832 0.020 . 1 . . . A 62 PHE HB3 . 36006 1 802 . 1 1 76 76 PHE HD1 H 1 7.347 0.020 . 1 . . . A 62 PHE HD1 . 36006 1 803 . 1 1 76 76 PHE HD2 H 1 7.347 0.020 . 1 . . . A 62 PHE HD2 . 36006 1 804 . 1 1 76 76 PHE HE1 H 1 7.299 0.020 . 1 . . . A 62 PHE HE1 . 36006 1 805 . 1 1 76 76 PHE HE2 H 1 7.299 0.020 . 1 . . . A 62 PHE HE2 . 36006 1 806 . 1 1 76 76 PHE HZ H 1 7.320 0.020 . 1 . . . A 62 PHE HZ . 36006 1 807 . 1 1 76 76 PHE C C 13 175.236 0.400 . 1 . . . A 62 PHE C . 36006 1 808 . 1 1 76 76 PHE CA C 13 55.932 0.400 . 1 . . . A 62 PHE CA . 36006 1 809 . 1 1 76 76 PHE CB C 13 41.890 0.400 . 1 . . . A 62 PHE CB . 36006 1 810 . 1 1 76 76 PHE CD1 C 13 131.795 0.400 . 1 . . . A 62 PHE CD1 . 36006 1 811 . 1 1 76 76 PHE CD2 C 13 131.795 0.400 . 1 . . . A 62 PHE CD2 . 36006 1 812 . 1 1 76 76 PHE CE1 C 13 131.563 0.400 . 1 . . . A 62 PHE CE1 . 36006 1 813 . 1 1 76 76 PHE CE2 C 13 131.541 0.400 . 1 . . . A 62 PHE CE2 . 36006 1 814 . 1 1 76 76 PHE CZ C 13 130.943 0.400 . 1 . . . A 62 PHE CZ . 36006 1 815 . 1 1 76 76 PHE N N 15 120.285 0.400 . 1 . . . A 62 PHE N . 36006 1 816 . 1 1 77 77 ASP H H 1 9.509 0.020 . 1 . . . A 63 ASP H . 36006 1 817 . 1 1 77 77 ASP HA H 1 4.010 0.020 . 1 . . . A 63 ASP HA . 36006 1 818 . 1 1 77 77 ASP HB2 H 1 2.613 0.020 . 1 . . . A 63 ASP HB2 . 36006 1 819 . 1 1 77 77 ASP HB3 H 1 1.420 0.020 . 1 . . . A 63 ASP HB3 . 36006 1 820 . 1 1 77 77 ASP C C 13 175.892 0.400 . 1 . . . A 63 ASP C . 36006 1 821 . 1 1 77 77 ASP CA C 13 54.508 0.400 . 1 . . . A 63 ASP CA . 36006 1 822 . 1 1 77 77 ASP CB C 13 39.218 0.400 . 1 . . . A 63 ASP CB . 36006 1 823 . 1 1 77 77 ASP N N 15 132.111 0.400 . 1 . . . A 63 ASP N . 36006 1 824 . 1 1 78 78 GLY H H 1 8.729 0.020 . 1 . . . A 64 GLY H . 36006 1 825 . 1 1 78 78 GLY HA2 H 1 3.466 0.020 . 1 . . . A 64 GLY HA2 . 36006 1 826 . 1 1 78 78 GLY HA3 H 1 4.135 0.020 . 1 . . . A 64 GLY HA3 . 36006 1 827 . 1 1 78 78 GLY C C 13 173.987 0.400 . 1 . . . A 64 GLY C . 36006 1 828 . 1 1 78 78 GLY CA C 13 45.258 0.400 . 1 . . . A 64 GLY CA . 36006 1 829 . 1 1 78 78 GLY N N 15 102.573 0.400 . 1 . . . A 64 GLY N . 36006 1 830 . 1 1 79 79 GLN H H 1 7.884 0.020 . 1 . . . A 65 GLN H . 36006 1 831 . 1 1 79 79 GLN HA H 1 4.904 0.020 . 1 . . . A 65 GLN HA . 36006 1 832 . 1 1 79 79 GLN HB2 H 1 2.045 0.020 . 1 . . . A 65 GLN HB2 . 36006 1 833 . 1 1 79 79 GLN HB3 H 1 2.184 0.020 . 1 . . . A 65 GLN HB3 . 36006 1 834 . 1 1 79 79 GLN HG2 H 1 2.400 0.020 . 2 . . . A 65 GLN HG2 . 36006 1 835 . 1 1 79 79 GLN HG3 H 1 2.331 0.020 . 2 . . . A 65 GLN HG3 . 36006 1 836 . 1 1 79 79 GLN HE21 H 1 7.554 0.020 . 1 . . . A 65 GLN HE21 . 36006 1 837 . 1 1 79 79 GLN HE22 H 1 6.923 0.020 . 1 . . . A 65 GLN HE22 . 36006 1 838 . 1 1 79 79 GLN CA C 13 52.237 0.400 . 1 . . . A 65 GLN CA . 36006 1 839 . 1 1 79 79 GLN CB C 13 30.021 0.400 . 1 . . . A 65 GLN CB . 36006 1 840 . 1 1 79 79 GLN CG C 13 32.989 0.400 . 1 . . . A 65 GLN CG . 36006 1 841 . 1 1 79 79 GLN N N 15 120.804 0.400 . 1 . . . A 65 GLN N . 36006 1 842 . 1 1 79 79 GLN NE2 N 15 112.582 0.400 . 1 . . . A 65 GLN NE2 . 36006 1 843 . 1 1 80 80 PRO HA H 1 4.693 0.020 . 1 . . . A 66 PRO HA . 36006 1 844 . 1 1 80 80 PRO HB2 H 1 2.340 0.020 . 1 . . . A 66 PRO HB2 . 36006 1 845 . 1 1 80 80 PRO HB3 H 1 1.949 0.020 . 1 . . . A 66 PRO HB3 . 36006 1 846 . 1 1 80 80 PRO HG2 H 1 1.916 0.020 . 1 . . . A 66 PRO HG2 . 36006 1 847 . 1 1 80 80 PRO HG3 H 1 2.177 0.020 . 1 . . . A 66 PRO HG3 . 36006 1 848 . 1 1 80 80 PRO HD2 H 1 3.835 0.020 . 1 . . . A 66 PRO HD2 . 36006 1 849 . 1 1 80 80 PRO HD3 H 1 3.743 0.020 . 1 . . . A 66 PRO HD3 . 36006 1 850 . 1 1 80 80 PRO C C 13 176.332 0.400 . 1 . . . A 66 PRO C . 36006 1 851 . 1 1 80 80 PRO CA C 13 63.334 0.400 . 1 . . . A 66 PRO CA . 36006 1 852 . 1 1 80 80 PRO CB C 13 32.388 0.400 . 1 . . . A 66 PRO CB . 36006 1 853 . 1 1 80 80 PRO CG C 13 27.721 0.400 . 1 . . . A 66 PRO CG . 36006 1 854 . 1 1 80 80 PRO CD C 13 50.873 0.400 . 1 . . . A 66 PRO CD . 36006 1 855 . 1 1 81 81 ILE H H 1 7.918 0.020 . 1 . . . A 67 ILE H . 36006 1 856 . 1 1 81 81 ILE HA H 1 4.381 0.020 . 1 . . . A 67 ILE HA . 36006 1 857 . 1 1 81 81 ILE HB H 1 1.641 0.020 . 1 . . . A 67 ILE HB . 36006 1 858 . 1 1 81 81 ILE HG12 H 1 0.841 0.020 . 1 . . . A 67 ILE HG12 . 36006 1 859 . 1 1 81 81 ILE HG13 H 1 1.367 0.020 . 1 . . . A 67 ILE HG13 . 36006 1 860 . 1 1 81 81 ILE HG21 H 1 0.845 0.020 . 1 . . . A 67 ILE HG21 . 36006 1 861 . 1 1 81 81 ILE HG22 H 1 0.845 0.020 . 1 . . . A 67 ILE HG22 . 36006 1 862 . 1 1 81 81 ILE HG23 H 1 0.845 0.020 . 1 . . . A 67 ILE HG23 . 36006 1 863 . 1 1 81 81 ILE HD11 H 1 0.634 0.020 . 1 . . . A 67 ILE HD11 . 36006 1 864 . 1 1 81 81 ILE HD12 H 1 0.634 0.020 . 1 . . . A 67 ILE HD12 . 36006 1 865 . 1 1 81 81 ILE HD13 H 1 0.634 0.020 . 1 . . . A 67 ILE HD13 . 36006 1 866 . 1 1 81 81 ILE C C 13 175.006 0.400 . 1 . . . A 67 ILE C . 36006 1 867 . 1 1 81 81 ILE CA C 13 60.370 0.400 . 1 . . . A 67 ILE CA . 36006 1 868 . 1 1 81 81 ILE CB C 13 40.242 0.400 . 1 . . . A 67 ILE CB . 36006 1 869 . 1 1 81 81 ILE CG1 C 13 26.817 0.400 . 1 . . . A 67 ILE CG1 . 36006 1 870 . 1 1 81 81 ILE CG2 C 13 19.478 0.400 . 1 . . . A 67 ILE CG2 . 36006 1 871 . 1 1 81 81 ILE CD1 C 13 15.069 0.400 . 1 . . . A 67 ILE CD1 . 36006 1 872 . 1 1 81 81 ILE N N 15 119.846 0.400 . 1 . . . A 67 ILE N . 36006 1 873 . 1 1 82 82 ASN H H 1 9.209 0.020 . 1 . . . A 68 ASN H . 36006 1 874 . 1 1 82 82 ASN HA H 1 4.971 0.020 . 1 . . . A 68 ASN HA . 36006 1 875 . 1 1 82 82 ASN HB2 H 1 2.609 0.020 . 1 . . . A 68 ASN HB2 . 36006 1 876 . 1 1 82 82 ASN HB3 H 1 2.752 0.020 . 1 . . . A 68 ASN HB3 . 36006 1 877 . 1 1 82 82 ASN HD21 H 1 6.980 0.020 . 1 . . . A 68 ASN HD21 . 36006 1 878 . 1 1 82 82 ASN HD22 H 1 8.003 0.020 . 1 . . . A 68 ASN HD22 . 36006 1 879 . 1 1 82 82 ASN C C 13 175.971 0.400 . 1 . . . A 68 ASN C . 36006 1 880 . 1 1 82 82 ASN CA C 13 52.026 0.400 . 1 . . . A 68 ASN CA . 36006 1 881 . 1 1 82 82 ASN CB C 13 41.063 0.400 . 1 . . . A 68 ASN CB . 36006 1 882 . 1 1 82 82 ASN N N 15 124.298 0.400 . 1 . . . A 68 ASN N . 36006 1 883 . 1 1 82 82 ASN ND2 N 15 116.621 0.400 . 1 . . . A 68 ASN ND2 . 36006 1 884 . 1 1 83 83 GLU H H 1 9.077 0.020 . 1 . . . A 69 GLU H . 36006 1 885 . 1 1 83 83 GLU HA H 1 3.719 0.020 . 1 . . . A 69 GLU HA . 36006 1 886 . 1 1 83 83 GLU HB2 H 1 1.972 0.020 . 1 . . . A 69 GLU HB2 . 36006 1 887 . 1 1 83 83 GLU HB3 H 1 2.027 0.020 . 1 . . . A 69 GLU HB3 . 36006 1 888 . 1 1 83 83 GLU HG2 H 1 2.238 0.020 . 1 . . . A 69 GLU HG2 . 36006 1 889 . 1 1 83 83 GLU HG3 H 1 2.326 0.020 . 1 . . . A 69 GLU HG3 . 36006 1 890 . 1 1 83 83 GLU C C 13 175.880 0.400 . 1 . . . A 69 GLU C . 36006 1 891 . 1 1 83 83 GLU CA C 13 59.860 0.400 . 1 . . . A 69 GLU CA . 36006 1 892 . 1 1 83 83 GLU CB C 13 30.629 0.400 . 1 . . . A 69 GLU CB . 36006 1 893 . 1 1 83 83 GLU CG C 13 37.608 0.400 . 1 . . . A 69 GLU CG . 36006 1 894 . 1 1 83 83 GLU N N 15 120.142 0.400 . 1 . . . A 69 GLU N . 36006 1 895 . 1 1 84 84 THR H H 1 7.233 0.020 . 1 . . . A 70 THR H . 36006 1 896 . 1 1 84 84 THR HA H 1 4.166 0.020 . 1 . . . A 70 THR HA . 36006 1 897 . 1 1 84 84 THR HB H 1 4.483 0.020 . 1 . . . A 70 THR HB . 36006 1 898 . 1 1 84 84 THR HG21 H 1 1.204 0.020 . 1 . . . A 70 THR HG21 . 36006 1 899 . 1 1 84 84 THR HG22 H 1 1.204 0.020 . 1 . . . A 70 THR HG22 . 36006 1 900 . 1 1 84 84 THR HG23 H 1 1.204 0.020 . 1 . . . A 70 THR HG23 . 36006 1 901 . 1 1 84 84 THR C C 13 175.671 0.400 . 1 . . . A 70 THR C . 36006 1 902 . 1 1 84 84 THR CA C 13 61.492 0.400 . 1 . . . A 70 THR CA . 36006 1 903 . 1 1 84 84 THR CB C 13 69.335 0.400 . 1 . . . A 70 THR CB . 36006 1 904 . 1 1 84 84 THR CG2 C 13 21.942 0.400 . 1 . . . A 70 THR CG2 . 36006 1 905 . 1 1 84 84 THR N N 15 101.968 0.400 . 1 . . . A 70 THR N . 36006 1 906 . 1 1 85 85 ASP H H 1 7.550 0.020 . 1 . . . A 71 ASP H . 36006 1 907 . 1 1 85 85 ASP HA H 1 4.723 0.020 . 1 . . . A 71 ASP HA . 36006 1 908 . 1 1 85 85 ASP HB2 H 1 2.872 0.020 . 1 . . . A 71 ASP HB2 . 36006 1 909 . 1 1 85 85 ASP HB3 H 1 2.418 0.020 . 1 . . . A 71 ASP HB3 . 36006 1 910 . 1 1 85 85 ASP C C 13 175.021 0.400 . 1 . . . A 71 ASP C . 36006 1 911 . 1 1 85 85 ASP CA C 13 55.242 0.400 . 1 . . . A 71 ASP CA . 36006 1 912 . 1 1 85 85 ASP CB C 13 42.001 0.400 . 1 . . . A 71 ASP CB . 36006 1 913 . 1 1 85 85 ASP N N 15 123.276 0.400 . 1 . . . A 71 ASP N . 36006 1 914 . 1 1 86 86 THR H H 1 7.405 0.020 . 1 . . . A 72 THR H . 36006 1 915 . 1 1 86 86 THR HA H 1 5.046 0.020 . 1 . . . A 72 THR HA . 36006 1 916 . 1 1 86 86 THR HB H 1 4.426 0.020 . 1 . . . A 72 THR HB . 36006 1 917 . 1 1 86 86 THR HG21 H 1 0.962 0.020 . 1 . . . A 72 THR HG21 . 36006 1 918 . 1 1 86 86 THR HG22 H 1 0.962 0.020 . 1 . . . A 72 THR HG22 . 36006 1 919 . 1 1 86 86 THR HG23 H 1 0.962 0.020 . 1 . . . A 72 THR HG23 . 36006 1 920 . 1 1 86 86 THR CA C 13 57.523 0.400 . 1 . . . A 72 THR CA . 36006 1 921 . 1 1 86 86 THR CB C 13 69.426 0.400 . 1 . . . A 72 THR CB . 36006 1 922 . 1 1 86 86 THR CG2 C 13 21.225 0.400 . 1 . . . A 72 THR CG2 . 36006 1 923 . 1 1 86 86 THR N N 15 108.641 0.400 . 1 . . . A 72 THR N . 36006 1 924 . 1 1 87 87 PRO HA H 1 4.217 0.020 . 1 . . . A 73 PRO HA . 36006 1 925 . 1 1 87 87 PRO HB2 H 1 2.079 0.020 . 1 . . . A 73 PRO HB2 . 36006 1 926 . 1 1 87 87 PRO HB3 H 1 1.786 0.020 . 1 . . . A 73 PRO HB3 . 36006 1 927 . 1 1 87 87 PRO HG2 H 1 1.585 0.020 . 1 . . . A 73 PRO HG2 . 36006 1 928 . 1 1 87 87 PRO HG3 H 1 2.014 0.020 . 1 . . . A 73 PRO HG3 . 36006 1 929 . 1 1 87 87 PRO HD2 H 1 3.839 0.020 . 2 . . . A 73 PRO HD2 . 36006 1 930 . 1 1 87 87 PRO HD3 H 1 3.839 0.020 . 2 . . . A 73 PRO HD3 . 36006 1 931 . 1 1 87 87 PRO C C 13 178.782 0.400 . 1 . . . A 73 PRO C . 36006 1 932 . 1 1 87 87 PRO CA C 13 65.604 0.400 . 1 . . . A 73 PRO CA . 36006 1 933 . 1 1 87 87 PRO CB C 13 32.155 0.400 . 1 . . . A 73 PRO CB . 36006 1 934 . 1 1 87 87 PRO CG C 13 27.913 0.400 . 1 . . . A 73 PRO CG . 36006 1 935 . 1 1 87 87 PRO CD C 13 51.202 0.400 . 1 . . . A 73 PRO CD . 36006 1 936 . 1 1 88 88 ALA H H 1 8.289 0.020 . 1 . . . A 74 ALA H . 36006 1 937 . 1 1 88 88 ALA HA H 1 4.033 0.020 . 1 . . . A 74 ALA HA . 36006 1 938 . 1 1 88 88 ALA HB1 H 1 0.992 0.020 . 1 . . . A 74 ALA HB1 . 36006 1 939 . 1 1 88 88 ALA HB2 H 1 0.992 0.020 . 1 . . . A 74 ALA HB2 . 36006 1 940 . 1 1 88 88 ALA HB3 H 1 0.992 0.020 . 1 . . . A 74 ALA HB3 . 36006 1 941 . 1 1 88 88 ALA C C 13 181.488 0.400 . 1 . . . A 74 ALA C . 36006 1 942 . 1 1 88 88 ALA CA C 13 54.585 0.400 . 1 . . . A 74 ALA CA . 36006 1 943 . 1 1 88 88 ALA CB C 13 18.406 0.400 . 1 . . . A 74 ALA CB . 36006 1 944 . 1 1 88 88 ALA N N 15 116.924 0.400 . 1 . . . A 74 ALA N . 36006 1 945 . 1 1 89 89 GLN H H 1 7.973 0.020 . 1 . . . A 75 GLN H . 36006 1 946 . 1 1 89 89 GLN HA H 1 3.996 0.020 . 1 . . . A 75 GLN HA . 36006 1 947 . 1 1 89 89 GLN HB2 H 1 2.130 0.020 . 1 . . . A 75 GLN HB2 . 36006 1 948 . 1 1 89 89 GLN HB3 H 1 2.291 0.020 . 1 . . . A 75 GLN HB3 . 36006 1 949 . 1 1 89 89 GLN HG2 H 1 2.446 0.020 . 2 . . . A 75 GLN HG2 . 36006 1 950 . 1 1 89 89 GLN HG3 H 1 2.446 0.020 . 2 . . . A 75 GLN HG3 . 36006 1 951 . 1 1 89 89 GLN HE21 H 1 6.778 0.020 . 2 . . . A 75 GLN HE21 . 36006 1 952 . 1 1 89 89 GLN HE22 H 1 7.480 0.020 . 2 . . . A 75 GLN HE22 . 36006 1 953 . 1 1 89 89 GLN C C 13 177.984 0.400 . 1 . . . A 75 GLN C . 36006 1 954 . 1 1 89 89 GLN CA C 13 58.448 0.400 . 1 . . . A 75 GLN CA . 36006 1 955 . 1 1 89 89 GLN CB C 13 28.742 0.400 . 1 . . . A 75 GLN CB . 36006 1 956 . 1 1 89 89 GLN CG C 13 33.697 0.400 . 1 . . . A 75 GLN CG . 36006 1 957 . 1 1 89 89 GLN N N 15 120.195 0.400 . 1 . . . A 75 GLN N . 36006 1 958 . 1 1 89 89 GLN NE2 N 15 110.463 0.400 . 1 . . . A 75 GLN NE2 . 36006 1 959 . 1 1 90 90 LEU H H 1 7.411 0.020 . 1 . . . A 76 LEU H . 36006 1 960 . 1 1 90 90 LEU HA H 1 4.331 0.020 . 1 . . . A 76 LEU HA . 36006 1 961 . 1 1 90 90 LEU HB2 H 1 1.568 0.020 . 1 . . . A 76 LEU HB2 . 36006 1 962 . 1 1 90 90 LEU HB3 H 1 1.650 0.020 . 1 . . . A 76 LEU HB3 . 36006 1 963 . 1 1 90 90 LEU HG H 1 1.676 0.020 . 1 . . . A 76 LEU HG . 36006 1 964 . 1 1 90 90 LEU HD11 H 1 0.782 0.020 . 2 . . . A 76 LEU HD11 . 36006 1 965 . 1 1 90 90 LEU HD12 H 1 0.782 0.020 . 2 . . . A 76 LEU HD12 . 36006 1 966 . 1 1 90 90 LEU HD13 H 1 0.782 0.020 . 2 . . . A 76 LEU HD13 . 36006 1 967 . 1 1 90 90 LEU HD21 H 1 0.867 0.020 . 2 . . . A 76 LEU HD21 . 36006 1 968 . 1 1 90 90 LEU HD22 H 1 0.867 0.020 . 2 . . . A 76 LEU HD22 . 36006 1 969 . 1 1 90 90 LEU HD23 H 1 0.867 0.020 . 2 . . . A 76 LEU HD23 . 36006 1 970 . 1 1 90 90 LEU C C 13 174.682 0.400 . 1 . . . A 76 LEU C . 36006 1 971 . 1 1 90 90 LEU CA C 13 54.419 0.400 . 1 . . . A 76 LEU CA . 36006 1 972 . 1 1 90 90 LEU CB C 13 42.176 0.400 . 1 . . . A 76 LEU CB . 36006 1 973 . 1 1 90 90 LEU CG C 13 27.438 0.400 . 1 . . . A 76 LEU CG . 36006 1 974 . 1 1 90 90 LEU CD1 C 13 26.226 0.400 . 1 . . . A 76 LEU CD1 . 36006 1 975 . 1 1 90 90 LEU CD2 C 13 22.175 0.400 . 1 . . . A 76 LEU CD2 . 36006 1 976 . 1 1 90 90 LEU N N 15 116.900 0.400 . 1 . . . A 76 LEU N . 36006 1 977 . 1 1 91 91 GLU H H 1 7.691 0.020 . 1 . . . A 77 GLU H . 36006 1 978 . 1 1 91 91 GLU HA H 1 3.799 0.020 . 1 . . . A 77 GLU HA . 36006 1 979 . 1 1 91 91 GLU HB2 H 1 2.141 0.020 . 1 . . . A 77 GLU HB2 . 36006 1 980 . 1 1 91 91 GLU HB3 H 1 2.281 0.020 . 1 . . . A 77 GLU HB3 . 36006 1 981 . 1 1 91 91 GLU HG2 H 1 2.144 0.020 . 2 . . . A 77 GLU HG2 . 36006 1 982 . 1 1 91 91 GLU HG3 H 1 2.144 0.020 . 2 . . . A 77 GLU HG3 . 36006 1 983 . 1 1 91 91 GLU C C 13 176.049 0.400 . 1 . . . A 77 GLU C . 36006 1 984 . 1 1 91 91 GLU CA C 13 57.251 0.400 . 1 . . . A 77 GLU CA . 36006 1 985 . 1 1 91 91 GLU CB C 13 26.501 0.400 . 1 . . . A 77 GLU CB . 36006 1 986 . 1 1 91 91 GLU CG C 13 36.750 0.400 . 1 . . . A 77 GLU CG . 36006 1 987 . 1 1 91 91 GLU N N 15 114.047 0.400 . 1 . . . A 77 GLU N . 36006 1 988 . 1 1 92 92 MET H H 1 7.791 0.020 . 1 . . . A 78 MET H . 36006 1 989 . 1 1 92 92 MET HA H 1 4.210 0.020 . 1 . . . A 78 MET HA . 36006 1 990 . 1 1 92 92 MET HB2 H 1 1.751 0.020 . 1 . . . A 78 MET HB2 . 36006 1 991 . 1 1 92 92 MET HB3 H 1 1.266 0.020 . 1 . . . A 78 MET HB3 . 36006 1 992 . 1 1 92 92 MET HG2 H 1 1.277 0.020 . 1 . . . A 78 MET HG2 . 36006 1 993 . 1 1 92 92 MET HG3 H 1 2.128 0.020 . 1 . . . A 78 MET HG3 . 36006 1 994 . 1 1 92 92 MET HE1 H 1 1.150 0.020 . 1 . . . A 78 MET HE1 . 36006 1 995 . 1 1 92 92 MET HE2 H 1 1.150 0.020 . 1 . . . A 78 MET HE2 . 36006 1 996 . 1 1 92 92 MET HE3 H 1 1.150 0.020 . 1 . . . A 78 MET HE3 . 36006 1 997 . 1 1 92 92 MET C C 13 175.190 0.400 . 1 . . . A 78 MET C . 36006 1 998 . 1 1 92 92 MET CA C 13 56.863 0.400 . 1 . . . A 78 MET CA . 36006 1 999 . 1 1 92 92 MET CB C 13 34.814 0.400 . 1 . . . A 78 MET CB . 36006 1 1000 . 1 1 92 92 MET CG C 13 33.548 0.400 . 1 . . . A 78 MET CG . 36006 1 1001 . 1 1 92 92 MET CE C 13 18.417 0.400 . 1 . . . A 78 MET CE . 36006 1 1002 . 1 1 92 92 MET N N 15 116.428 0.400 . 1 . . . A 78 MET N . 36006 1 1003 . 1 1 93 93 GLU H H 1 9.372 0.020 . 1 . . . A 79 GLU H . 36006 1 1004 . 1 1 93 93 GLU HA H 1 4.498 0.020 . 1 . . . A 79 GLU HA . 36006 1 1005 . 1 1 93 93 GLU HB2 H 1 1.756 0.020 . 2 . . . A 79 GLU HB2 . 36006 1 1006 . 1 1 93 93 GLU HB3 H 1 2.064 0.020 . 2 . . . A 79 GLU HB3 . 36006 1 1007 . 1 1 93 93 GLU HG2 H 1 2.195 0.020 . 2 . . . A 79 GLU HG2 . 36006 1 1008 . 1 1 93 93 GLU HG3 H 1 2.302 0.020 . 2 . . . A 79 GLU HG3 . 36006 1 1009 . 1 1 93 93 GLU C C 13 174.576 0.400 . 1 . . . A 79 GLU C . 36006 1 1010 . 1 1 93 93 GLU CA C 13 53.587 0.400 . 1 . . . A 79 GLU CA . 36006 1 1011 . 1 1 93 93 GLU CB C 13 33.202 0.400 . 1 . . . A 79 GLU CB . 36006 1 1012 . 1 1 93 93 GLU CG C 13 35.807 0.400 . 1 . . . A 79 GLU CG . 36006 1 1013 . 1 1 93 93 GLU N N 15 121.851 0.400 . 1 . . . A 79 GLU N . 36006 1 1014 . 1 1 94 94 ASP H H 1 8.472 0.020 . 1 . . . A 80 ASP H . 36006 1 1015 . 1 1 94 94 ASP HA H 1 4.526 0.020 . 1 . . . A 80 ASP HA . 36006 1 1016 . 1 1 94 94 ASP HB2 H 1 2.634 0.020 . 2 . . . A 80 ASP HB2 . 36006 1 1017 . 1 1 94 94 ASP HB3 H 1 2.634 0.020 . 2 . . . A 80 ASP HB3 . 36006 1 1018 . 1 1 94 94 ASP C C 13 177.444 0.400 . 1 . . . A 80 ASP C . 36006 1 1019 . 1 1 94 94 ASP CA C 13 56.902 0.400 . 1 . . . A 80 ASP CA . 36006 1 1020 . 1 1 94 94 ASP CB C 13 41.911 0.400 . 1 . . . A 80 ASP CB . 36006 1 1021 . 1 1 94 94 ASP N N 15 118.142 0.400 . 1 . . . A 80 ASP N . 36006 1 1022 . 1 1 95 95 GLU H H 1 9.511 0.020 . 1 . . . A 81 GLU H . 36006 1 1023 . 1 1 95 95 GLU HA H 1 3.720 0.020 . 1 . . . A 81 GLU HA . 36006 1 1024 . 1 1 95 95 GLU HB2 H 1 2.429 0.020 . 1 . . . A 81 GLU HB2 . 36006 1 1025 . 1 1 95 95 GLU HB3 H 1 2.222 0.020 . 1 . . . A 81 GLU HB3 . 36006 1 1026 . 1 1 95 95 GLU HG2 H 1 2.274 0.020 . 1 . . . A 81 GLU HG2 . 36006 1 1027 . 1 1 95 95 GLU HG3 H 1 2.055 0.020 . 1 . . . A 81 GLU HG3 . 36006 1 1028 . 1 1 95 95 GLU C C 13 175.579 0.400 . 1 . . . A 81 GLU C . 36006 1 1029 . 1 1 95 95 GLU CA C 13 58.257 0.400 . 1 . . . A 81 GLU CA . 36006 1 1030 . 1 1 95 95 GLU CB C 13 26.284 0.400 . 1 . . . A 81 GLU CB . 36006 1 1031 . 1 1 95 95 GLU CG C 13 36.104 0.400 . 1 . . . A 81 GLU CG . 36006 1 1032 . 1 1 95 95 GLU N N 15 116.251 0.400 . 1 . . . A 81 GLU N . 36006 1 1033 . 1 1 96 96 ASP H H 1 8.030 0.020 . 1 . . . A 82 ASP H . 36006 1 1034 . 1 1 96 96 ASP HA H 1 4.871 0.020 . 1 . . . A 82 ASP HA . 36006 1 1035 . 1 1 96 96 ASP HB2 H 1 2.947 0.020 . 2 . . . A 82 ASP HB2 . 36006 1 1036 . 1 1 96 96 ASP HB3 H 1 2.661 0.020 . 2 . . . A 82 ASP HB3 . 36006 1 1037 . 1 1 96 96 ASP C C 13 174.496 0.400 . 1 . . . A 82 ASP C . 36006 1 1038 . 1 1 96 96 ASP CA C 13 55.920 0.400 . 1 . . . A 82 ASP CA . 36006 1 1039 . 1 1 96 96 ASP CB C 13 42.038 0.400 . 1 . . . A 82 ASP CB . 36006 1 1040 . 1 1 96 96 ASP N N 15 120.650 0.400 . 1 . . . A 82 ASP N . 36006 1 1041 . 1 1 97 97 THR H H 1 8.440 0.020 . 1 . . . A 83 THR H . 36006 1 1042 . 1 1 97 97 THR HA H 1 5.184 0.020 . 1 . . . A 83 THR HA . 36006 1 1043 . 1 1 97 97 THR HB H 1 3.935 0.020 . 1 . . . A 83 THR HB . 36006 1 1044 . 1 1 97 97 THR HG21 H 1 1.063 0.020 . 1 . . . A 83 THR HG21 . 36006 1 1045 . 1 1 97 97 THR HG22 H 1 1.063 0.020 . 1 . . . A 83 THR HG22 . 36006 1 1046 . 1 1 97 97 THR HG23 H 1 1.063 0.020 . 1 . . . A 83 THR HG23 . 36006 1 1047 . 1 1 97 97 THR C C 13 174.097 0.400 . 1 . . . A 83 THR C . 36006 1 1048 . 1 1 97 97 THR CA C 13 62.254 0.400 . 1 . . . A 83 THR CA . 36006 1 1049 . 1 1 97 97 THR CB C 13 71.477 0.400 . 1 . . . A 83 THR CB . 36006 1 1050 . 1 1 97 97 THR CG2 C 13 22.450 0.400 . 1 . . . A 83 THR CG2 . 36006 1 1051 . 1 1 97 97 THR N N 15 113.721 0.400 . 1 . . . A 83 THR N . 36006 1 1052 . 1 1 98 98 ILE H H 1 9.468 0.020 . 1 . . . A 84 ILE H . 36006 1 1053 . 1 1 98 98 ILE HA H 1 4.548 0.020 . 1 . . . A 84 ILE HA . 36006 1 1054 . 1 1 98 98 ILE HB H 1 1.745 0.020 . 1 . . . A 84 ILE HB . 36006 1 1055 . 1 1 98 98 ILE HG12 H 1 0.788 0.020 . 1 . . . A 84 ILE HG12 . 36006 1 1056 . 1 1 98 98 ILE HG13 H 1 1.610 0.020 . 1 . . . A 84 ILE HG13 . 36006 1 1057 . 1 1 98 98 ILE HG21 H 1 0.928 0.020 . 1 . . . A 84 ILE HG21 . 36006 1 1058 . 1 1 98 98 ILE HG22 H 1 0.928 0.020 . 1 . . . A 84 ILE HG22 . 36006 1 1059 . 1 1 98 98 ILE HG23 H 1 0.928 0.020 . 1 . . . A 84 ILE HG23 . 36006 1 1060 . 1 1 98 98 ILE HD11 H 1 0.578 0.020 . 1 . . . A 84 ILE HD11 . 36006 1 1061 . 1 1 98 98 ILE HD12 H 1 0.578 0.020 . 1 . . . A 84 ILE HD12 . 36006 1 1062 . 1 1 98 98 ILE HD13 H 1 0.578 0.020 . 1 . . . A 84 ILE HD13 . 36006 1 1063 . 1 1 98 98 ILE C C 13 173.653 0.400 . 1 . . . A 84 ILE C . 36006 1 1064 . 1 1 98 98 ILE CA C 13 60.477 0.400 . 1 . . . A 84 ILE CA . 36006 1 1065 . 1 1 98 98 ILE CB C 13 41.000 0.400 . 1 . . . A 84 ILE CB . 36006 1 1066 . 1 1 98 98 ILE CG1 C 13 28.181 0.400 . 1 . . . A 84 ILE CG1 . 36006 1 1067 . 1 1 98 98 ILE CG2 C 13 18.549 0.400 . 1 . . . A 84 ILE CG2 . 36006 1 1068 . 1 1 98 98 ILE CD1 C 13 14.789 0.400 . 1 . . . A 84 ILE CD1 . 36006 1 1069 . 1 1 98 98 ILE N N 15 127.357 0.400 . 1 . . . A 84 ILE N . 36006 1 1070 . 1 1 99 99 ASP H H 1 9.015 0.020 . 1 . . . A 85 ASP H . 36006 1 1071 . 1 1 99 99 ASP HA H 1 5.309 0.020 . 1 . . . A 85 ASP HA . 36006 1 1072 . 1 1 99 99 ASP HB2 H 1 2.498 0.020 . 2 . . . A 85 ASP HB2 . 36006 1 1073 . 1 1 99 99 ASP HB3 H 1 2.498 0.020 . 2 . . . A 85 ASP HB3 . 36006 1 1074 . 1 1 99 99 ASP C C 13 174.849 0.400 . 1 . . . A 85 ASP C . 36006 1 1075 . 1 1 99 99 ASP CA C 13 54.165 0.400 . 1 . . . A 85 ASP CA . 36006 1 1076 . 1 1 99 99 ASP CB C 13 44.907 0.400 . 1 . . . A 85 ASP CB . 36006 1 1077 . 1 1 99 99 ASP N N 15 126.422 0.400 . 1 . . . A 85 ASP N . 36006 1 1078 . 1 1 100 100 VAL H H 1 7.809 0.020 . 1 . . . A 86 VAL H . 36006 1 1079 . 1 1 100 100 VAL HA H 1 4.704 0.020 . 1 . . . A 86 VAL HA . 36006 1 1080 . 1 1 100 100 VAL HB H 1 1.469 0.020 . 1 . . . A 86 VAL HB . 36006 1 1081 . 1 1 100 100 VAL HG11 H 1 0.455 0.020 . 2 . . . A 86 VAL HG11 . 36006 1 1082 . 1 1 100 100 VAL HG12 H 1 0.455 0.020 . 2 . . . A 86 VAL HG12 . 36006 1 1083 . 1 1 100 100 VAL HG13 H 1 0.455 0.020 . 2 . . . A 86 VAL HG13 . 36006 1 1084 . 1 1 100 100 VAL HG21 H 1 0.287 0.020 . 2 . . . A 86 VAL HG21 . 36006 1 1085 . 1 1 100 100 VAL HG22 H 1 0.287 0.020 . 2 . . . A 86 VAL HG22 . 36006 1 1086 . 1 1 100 100 VAL HG23 H 1 0.287 0.020 . 2 . . . A 86 VAL HG23 . 36006 1 1087 . 1 1 100 100 VAL C C 13 174.851 0.400 . 1 . . . A 86 VAL C . 36006 1 1088 . 1 1 100 100 VAL CA C 13 60.108 0.400 . 1 . . . A 86 VAL CA . 36006 1 1089 . 1 1 100 100 VAL CB C 13 34.221 0.400 . 1 . . . A 86 VAL CB . 36006 1 1090 . 1 1 100 100 VAL CG1 C 13 21.554 0.400 . 1 . . . A 86 VAL CG1 . 36006 1 1091 . 1 1 100 100 VAL CG2 C 13 21.969 0.400 . 1 . . . A 86 VAL CG2 . 36006 1 1092 . 1 1 100 100 VAL N N 15 118.778 0.400 . 1 . . . A 86 VAL N . 36006 1 1093 . 1 1 101 101 PHE H H 1 8.674 0.020 . 1 . . . A 87 PHE H . 36006 1 1094 . 1 1 101 101 PHE HA H 1 4.696 0.020 . 1 . . . A 87 PHE HA . 36006 1 1095 . 1 1 101 101 PHE HB2 H 1 2.959 0.020 . 1 . . . A 87 PHE HB2 . 36006 1 1096 . 1 1 101 101 PHE HB3 H 1 2.661 0.020 . 1 . . . A 87 PHE HB3 . 36006 1 1097 . 1 1 101 101 PHE HD1 H 1 6.995 0.020 . 1 . . . A 87 PHE HD1 . 36006 1 1098 . 1 1 101 101 PHE HD2 H 1 6.995 0.020 . 1 . . . A 87 PHE HD2 . 36006 1 1099 . 1 1 101 101 PHE HE1 H 1 7.112 0.020 . 1 . . . A 87 PHE HE1 . 36006 1 1100 . 1 1 101 101 PHE HE2 H 1 7.112 0.020 . 1 . . . A 87 PHE HE2 . 36006 1 1101 . 1 1 101 101 PHE HZ H 1 7.176 0.020 . 1 . . . A 87 PHE HZ . 36006 1 1102 . 1 1 101 101 PHE C C 13 174.190 0.400 . 1 . . . A 87 PHE C . 36006 1 1103 . 1 1 101 101 PHE CA C 13 56.195 0.400 . 1 . . . A 87 PHE CA . 36006 1 1104 . 1 1 101 101 PHE CB C 13 42.049 0.400 . 1 . . . A 87 PHE CB . 36006 1 1105 . 1 1 101 101 PHE CD1 C 13 131.731 0.400 . 1 . . . A 87 PHE CD1 . 36006 1 1106 . 1 1 101 101 PHE CD2 C 13 131.731 0.400 . 1 . . . A 87 PHE CD2 . 36006 1 1107 . 1 1 101 101 PHE CE1 C 13 131.344 0.400 . 1 . . . A 87 PHE CE1 . 36006 1 1108 . 1 1 101 101 PHE CE2 C 13 130.984 0.400 . 1 . . . A 87 PHE CE2 . 36006 1 1109 . 1 1 101 101 PHE CZ C 13 129.690 0.400 . 1 . . . A 87 PHE CZ . 36006 1 1110 . 1 1 101 101 PHE N N 15 124.658 0.400 . 1 . . . A 87 PHE N . 36006 1 1111 . 1 1 102 102 GLN H H 1 8.660 0.020 . 1 . . . A 88 GLN H . 36006 1 1112 . 1 1 102 102 GLN HA H 1 4.624 0.020 . 1 . . . A 88 GLN HA . 36006 1 1113 . 1 1 102 102 GLN HB2 H 1 1.925 0.020 . 1 . . . A 88 GLN HB2 . 36006 1 1114 . 1 1 102 102 GLN HB3 H 1 2.078 0.020 . 1 . . . A 88 GLN HB3 . 36006 1 1115 . 1 1 102 102 GLN HG2 H 1 2.315 0.020 . 2 . . . A 88 GLN HG2 . 36006 1 1116 . 1 1 102 102 GLN HG3 H 1 2.279 0.020 . 2 . . . A 88 GLN HG3 . 36006 1 1117 . 1 1 102 102 GLN HE21 H 1 6.767 0.020 . 1 . . . A 88 GLN HE21 . 36006 1 1118 . 1 1 102 102 GLN HE22 H 1 7.472 0.020 . 1 . . . A 88 GLN HE22 . 36006 1 1119 . 1 1 102 102 GLN C C 13 175.337 0.400 . 1 . . . A 88 GLN C . 36006 1 1120 . 1 1 102 102 GLN CA C 13 55.415 0.400 . 1 . . . A 88 GLN CA . 36006 1 1121 . 1 1 102 102 GLN CB C 13 29.947 0.400 . 1 . . . A 88 GLN CB . 36006 1 1122 . 1 1 102 102 GLN CG C 13 34.087 0.400 . 1 . . . A 88 GLN CG . 36006 1 1123 . 1 1 102 102 GLN N N 15 121.533 0.400 . 1 . . . A 88 GLN N . 36006 1 1124 . 1 1 102 102 GLN NE2 N 15 111.238 0.400 . 1 . . . A 88 GLN NE2 . 36006 1 1125 . 1 1 103 103 GLN H H 1 8.345 0.020 . 1 . . . A 89 GLN H . 36006 1 1126 . 1 1 103 103 GLN HA H 1 4.313 0.020 . 1 . . . A 89 GLN HA . 36006 1 1127 . 1 1 103 103 GLN HB2 H 1 1.864 0.020 . 2 . . . A 89 GLN HB2 . 36006 1 1128 . 1 1 103 103 GLN HB3 H 1 1.939 0.020 . 2 . . . A 89 GLN HB3 . 36006 1 1129 . 1 1 103 103 GLN HG2 H 1 2.218 0.020 . 2 . . . A 89 GLN HG2 . 36006 1 1130 . 1 1 103 103 GLN HG3 H 1 2.218 0.020 . 2 . . . A 89 GLN HG3 . 36006 1 1131 . 1 1 103 103 GLN HE21 H 1 7.387 0.020 . 2 . . . A 89 GLN HE21 . 36006 1 1132 . 1 1 103 103 GLN HE22 H 1 6.823 0.020 . 2 . . . A 89 GLN HE22 . 36006 1 1133 . 1 1 103 103 GLN C C 13 175.352 0.400 . 1 . . . A 89 GLN C . 36006 1 1134 . 1 1 103 103 GLN CA C 13 55.713 0.400 . 1 . . . A 89 GLN CA . 36006 1 1135 . 1 1 103 103 GLN CB C 13 29.759 0.400 . 1 . . . A 89 GLN CB . 36006 1 1136 . 1 1 103 103 GLN CG C 13 33.565 0.400 . 1 . . . A 89 GLN CG . 36006 1 1137 . 1 1 103 103 GLN N N 15 123.149 0.400 . 1 . . . A 89 GLN N . 36006 1 1138 . 1 1 103 103 GLN NE2 N 15 111.885 0.400 . 1 . . . A 89 GLN NE2 . 36006 1 1139 . 1 1 104 104 GLN H H 1 8.706 0.020 . 1 . . . A 90 GLN H . 36006 1 1140 . 1 1 104 104 GLN HA H 1 4.255 0.020 . 1 . . . A 90 GLN HA . 36006 1 1141 . 1 1 104 104 GLN HB2 H 1 1.991 0.020 . 2 . . . A 90 GLN HB2 . 36006 1 1142 . 1 1 104 104 GLN HB3 H 1 1.991 0.020 . 2 . . . A 90 GLN HB3 . 36006 1 1143 . 1 1 104 104 GLN HG2 H 1 2.364 0.020 . 2 . . . A 90 GLN HG2 . 36006 1 1144 . 1 1 104 104 GLN HG3 H 1 2.364 0.020 . 2 . . . A 90 GLN HG3 . 36006 1 1145 . 1 1 104 104 GLN HE21 H 1 7.573 0.020 . 2 . . . A 90 GLN HE21 . 36006 1 1146 . 1 1 104 104 GLN HE22 H 1 6.871 0.020 . 2 . . . A 90 GLN HE22 . 36006 1 1147 . 1 1 104 104 GLN C C 13 176.156 0.400 . 1 . . . A 90 GLN C . 36006 1 1148 . 1 1 104 104 GLN CA C 13 56.220 0.400 . 1 . . . A 90 GLN CA . 36006 1 1149 . 1 1 104 104 GLN CB C 13 29.587 0.400 . 1 . . . A 90 GLN CB . 36006 1 1150 . 1 1 104 104 GLN CG C 13 33.744 0.400 . 1 . . . A 90 GLN CG . 36006 1 1151 . 1 1 104 104 GLN N N 15 123.149 0.400 . 1 . . . A 90 GLN N . 36006 1 1152 . 1 1 104 104 GLN NE2 N 15 112.772 0.400 . 1 . . . A 90 GLN NE2 . 36006 1 1153 . 1 1 105 105 THR H H 1 8.361 0.020 . 1 . . . A 91 THR H . 36006 1 1154 . 1 1 105 105 THR HA H 1 4.359 0.020 . 1 . . . A 91 THR HA . 36006 1 1155 . 1 1 105 105 THR HB H 1 4.232 0.020 . 1 . . . A 91 THR HB . 36006 1 1156 . 1 1 105 105 THR HG21 H 1 1.183 0.020 . 1 . . . A 91 THR HG21 . 36006 1 1157 . 1 1 105 105 THR HG22 H 1 1.183 0.020 . 1 . . . A 91 THR HG22 . 36006 1 1158 . 1 1 105 105 THR HG23 H 1 1.183 0.020 . 1 . . . A 91 THR HG23 . 36006 1 1159 . 1 1 105 105 THR C C 13 174.980 0.400 . 1 . . . A 91 THR C . 36006 1 1160 . 1 1 105 105 THR CA C 13 62.034 0.400 . 1 . . . A 91 THR CA . 36006 1 1161 . 1 1 105 105 THR CB C 13 69.858 0.400 . 1 . . . A 91 THR CB . 36006 1 1162 . 1 1 105 105 THR CG2 C 13 21.499 0.400 . 1 . . . A 91 THR CG2 . 36006 1 1163 . 1 1 105 105 THR N N 15 115.775 0.400 . 1 . . . A 91 THR N . 36006 1 1164 . 1 1 106 106 GLY H H 1 8.528 0.020 . 1 . . . A 92 GLY H . 36006 1 1165 . 1 1 106 106 GLY HA2 H 1 3.985 0.020 . 2 . . . A 92 GLY HA2 . 36006 1 1166 . 1 1 106 106 GLY HA3 H 1 3.985 0.020 . 2 . . . A 92 GLY HA3 . 36006 1 1167 . 1 1 106 106 GLY C C 13 173.644 0.400 . 1 . . . A 92 GLY C . 36006 1 1168 . 1 1 106 106 GLY CA C 13 45.293 0.400 . 1 . . . A 92 GLY CA . 36006 1 1169 . 1 1 106 106 GLY N N 15 111.910 0.400 . 1 . . . A 92 GLY N . 36006 1 1170 . 1 1 107 107 GLY H H 1 8.034 0.020 . 1 . . . A 93 GLY H . 36006 1 1171 . 1 1 107 107 GLY HA2 H 1 3.734 0.020 . 2 . . . A 93 GLY HA2 . 36006 1 1172 . 1 1 107 107 GLY HA3 H 1 3.734 0.020 . 2 . . . A 93 GLY HA3 . 36006 1 1173 . 1 1 107 107 GLY CA C 13 45.978 0.400 . 1 . . . A 93 GLY CA . 36006 1 1174 . 1 1 107 107 GLY N N 15 115.301 0.400 . 1 . . . A 93 GLY N . 36006 1 stop_ save_