data_25514 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25514 _Entry.Title ; Solution Structure of the phosphorylated J-domain of Human Cysteine String Protein (CSP) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-04 _Entry.Accession_date 2015-03-04 _Entry.Last_release_date 2016-07-11 _Entry.Original_release_date 2016-07-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pryank Patel . . . . 25514 2 Lu-Yun Lian . . . . 25514 3 Alan Morgan . . . . 25514 4 Robert Burgoyne . . . . 25514 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25514 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DnaJ . 25514 phosphorylation . 25514 protein . 25514 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25514 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 400 25514 '15N chemical shifts' 106 25514 '1H chemical shifts' 649 25514 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-29 2015-03-04 update BMRB 'update entry citation' 25514 1 . . 2016-07-11 2015-03-04 original author 'original release' 25514 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25515 . 25514 PDB 2N04 'BMRB Entry Tracking System' 25514 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25514 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27452402 _Citation.Full_citation . _Citation.Title ; Phosphorylation of Cysteine String Protein Triggers a Major Conformational Switch ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1380 _Citation.Page_last 1386 _Citation.Year 2016 _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 Pryank Patel . . . . 25514 1 2 Gerald Prescott . R. . . 25514 1 3 Robert Burgoyne . D. . . 25514 1 4 Lu-Yun Lian . . . . 25514 1 5 Alan Morgan . . . . 25514 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25514 _Assembly.ID 1 _Assembly.Name 'phosphorylated J-domain of Human Cysteine String Protein (CSP)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 Phosphorylated_DnaJ_domain_of_cysteine-string_protein 1 $Phosphorylated_DnaJ_domain_of_cysteine-string_protein A . yes native no no . . . 25514 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Phosphorylated_DnaJ_domain_of_cysteine-string_protein _Entity.Sf_category entity _Entity.Sf_framecode Phosphorylated_DnaJ_domain_of_cysteine-string_protein _Entity.Entry_ID 25514 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Phosphorylated_DnaJ_domain_of_cysteine-string_protein _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 ; MRSPGMADQRQRSLXTSGES LYHVLGLDKNATSDDIKKSY RKLALKYHPDKNPDNPEAAD KFKEINNAHAILTDATKRNI YDKYGSLGLYVAEQFGEENV NTYFV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11984.308 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -4 MET . 25514 1 2 -3 ARG . 25514 1 3 -2 SER . 25514 1 4 -1 PRO . 25514 1 5 0 GLY . 25514 1 6 1 MET . 25514 1 7 2 ALA . 25514 1 8 3 ASP . 25514 1 9 4 GLN . 25514 1 10 5 ARG . 25514 1 11 6 GLN . 25514 1 12 7 ARG . 25514 1 13 8 SER . 25514 1 14 9 LEU . 25514 1 15 10 SEP . 25514 1 16 11 THR . 25514 1 17 12 SER . 25514 1 18 13 GLY . 25514 1 19 14 GLU . 25514 1 20 15 SER . 25514 1 21 16 LEU . 25514 1 22 17 TYR . 25514 1 23 18 HIS . 25514 1 24 19 VAL . 25514 1 25 20 LEU . 25514 1 26 21 GLY . 25514 1 27 22 LEU . 25514 1 28 23 ASP . 25514 1 29 24 LYS . 25514 1 30 25 ASN . 25514 1 31 26 ALA . 25514 1 32 27 THR . 25514 1 33 28 SER . 25514 1 34 29 ASP . 25514 1 35 30 ASP . 25514 1 36 31 ILE . 25514 1 37 32 LYS . 25514 1 38 33 LYS . 25514 1 39 34 SER . 25514 1 40 35 TYR . 25514 1 41 36 ARG . 25514 1 42 37 LYS . 25514 1 43 38 LEU . 25514 1 44 39 ALA . 25514 1 45 40 LEU . 25514 1 46 41 LYS . 25514 1 47 42 TYR . 25514 1 48 43 HIS . 25514 1 49 44 PRO . 25514 1 50 45 ASP . 25514 1 51 46 LYS . 25514 1 52 47 ASN . 25514 1 53 48 PRO . 25514 1 54 49 ASP . 25514 1 55 50 ASN . 25514 1 56 51 PRO . 25514 1 57 52 GLU . 25514 1 58 53 ALA . 25514 1 59 54 ALA . 25514 1 60 55 ASP . 25514 1 61 56 LYS . 25514 1 62 57 PHE . 25514 1 63 58 LYS . 25514 1 64 59 GLU . 25514 1 65 60 ILE . 25514 1 66 61 ASN . 25514 1 67 62 ASN . 25514 1 68 63 ALA . 25514 1 69 64 HIS . 25514 1 70 65 ALA . 25514 1 71 66 ILE . 25514 1 72 67 LEU . 25514 1 73 68 THR . 25514 1 74 69 ASP . 25514 1 75 70 ALA . 25514 1 76 71 THR . 25514 1 77 72 LYS . 25514 1 78 73 ARG . 25514 1 79 74 ASN . 25514 1 80 75 ILE . 25514 1 81 76 TYR . 25514 1 82 77 ASP . 25514 1 83 78 LYS . 25514 1 84 79 TYR . 25514 1 85 80 GLY . 25514 1 86 81 SER . 25514 1 87 82 LEU . 25514 1 88 83 GLY . 25514 1 89 84 LEU . 25514 1 90 85 TYR . 25514 1 91 86 VAL . 25514 1 92 87 ALA . 25514 1 93 88 GLU . 25514 1 94 89 GLN . 25514 1 95 90 PHE . 25514 1 96 91 GLY . 25514 1 97 92 GLU . 25514 1 98 93 GLU . 25514 1 99 94 ASN . 25514 1 100 95 VAL . 25514 1 101 96 ASN . 25514 1 102 97 THR . 25514 1 103 98 TYR . 25514 1 104 99 PHE . 25514 1 105 100 VAL . 25514 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 25514 1 . ARG 2 2 25514 1 . SER 3 3 25514 1 . PRO 4 4 25514 1 . GLY 5 5 25514 1 . MET 6 6 25514 1 . ALA 7 7 25514 1 . ASP 8 8 25514 1 . GLN 9 9 25514 1 . ARG 10 10 25514 1 . GLN 11 11 25514 1 . ARG 12 12 25514 1 . SER 13 13 25514 1 . LEU 14 14 25514 1 . SEP 15 15 25514 1 . THR 16 16 25514 1 . SER 17 17 25514 1 . GLY 18 18 25514 1 . GLU 19 19 25514 1 . SER 20 20 25514 1 . LEU 21 21 25514 1 . TYR 22 22 25514 1 . HIS 23 23 25514 1 . VAL 24 24 25514 1 . LEU 25 25 25514 1 . GLY 26 26 25514 1 . LEU 27 27 25514 1 . ASP 28 28 25514 1 . LYS 29 29 25514 1 . ASN 30 30 25514 1 . ALA 31 31 25514 1 . THR 32 32 25514 1 . SER 33 33 25514 1 . ASP 34 34 25514 1 . ASP 35 35 25514 1 . ILE 36 36 25514 1 . LYS 37 37 25514 1 . LYS 38 38 25514 1 . SER 39 39 25514 1 . TYR 40 40 25514 1 . ARG 41 41 25514 1 . LYS 42 42 25514 1 . LEU 43 43 25514 1 . ALA 44 44 25514 1 . LEU 45 45 25514 1 . LYS 46 46 25514 1 . TYR 47 47 25514 1 . HIS 48 48 25514 1 . PRO 49 49 25514 1 . ASP 50 50 25514 1 . LYS 51 51 25514 1 . ASN 52 52 25514 1 . PRO 53 53 25514 1 . ASP 54 54 25514 1 . ASN 55 55 25514 1 . PRO 56 56 25514 1 . GLU 57 57 25514 1 . ALA 58 58 25514 1 . ALA 59 59 25514 1 . ASP 60 60 25514 1 . LYS 61 61 25514 1 . PHE 62 62 25514 1 . LYS 63 63 25514 1 . GLU 64 64 25514 1 . ILE 65 65 25514 1 . ASN 66 66 25514 1 . ASN 67 67 25514 1 . ALA 68 68 25514 1 . HIS 69 69 25514 1 . ALA 70 70 25514 1 . ILE 71 71 25514 1 . LEU 72 72 25514 1 . THR 73 73 25514 1 . ASP 74 74 25514 1 . ALA 75 75 25514 1 . THR 76 76 25514 1 . LYS 77 77 25514 1 . ARG 78 78 25514 1 . ASN 79 79 25514 1 . ILE 80 80 25514 1 . TYR 81 81 25514 1 . ASP 82 82 25514 1 . LYS 83 83 25514 1 . TYR 84 84 25514 1 . GLY 85 85 25514 1 . SER 86 86 25514 1 . LEU 87 87 25514 1 . GLY 88 88 25514 1 . LEU 89 89 25514 1 . TYR 90 90 25514 1 . VAL 91 91 25514 1 . ALA 92 92 25514 1 . GLU 93 93 25514 1 . GLN 94 94 25514 1 . PHE 95 95 25514 1 . GLY 96 96 25514 1 . GLU 97 97 25514 1 . GLU 98 98 25514 1 . ASN 99 99 25514 1 . VAL 100 100 25514 1 . ASN 101 101 25514 1 . THR 102 102 25514 1 . TYR 103 103 25514 1 . PHE 104 104 25514 1 . VAL 105 105 25514 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 25514 _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 $Phosphorylated_DnaJ_domain_of_cysteine-string_protein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25514 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 25514 _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 $Phosphorylated_DnaJ_domain_of_cysteine-string_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pE-Sumo Pro Kan' . . . 25514 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 25514 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 25514 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 25514 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25514 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 25514 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 25514 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 25514 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 25514 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25514 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 25514 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 25514 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 25514 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 25514 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 25514 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 25514 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 25514 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 25514 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 25514 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 25514 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 25514 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 25514 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 25514 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 25514 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 25514 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 25514 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 25514 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 25514 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 25514 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 25514 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25514 SEP 2 . SING N H no N 2 . 25514 SEP 3 . SING N H2 no N 3 . 25514 SEP 4 . SING CA CB no N 4 . 25514 SEP 5 . SING CA C no N 5 . 25514 SEP 6 . SING CA HA no N 6 . 25514 SEP 7 . SING CB OG no N 7 . 25514 SEP 8 . SING CB HB2 no N 8 . 25514 SEP 9 . SING CB HB3 no N 9 . 25514 SEP 10 . SING OG P no N 10 . 25514 SEP 11 . DOUB C O no N 11 . 25514 SEP 12 . SING C OXT no N 12 . 25514 SEP 13 . SING OXT HXT no N 13 . 25514 SEP 14 . DOUB P O1P no N 14 . 25514 SEP 15 . SING P O2P no N 15 . 25514 SEP 16 . SING P O3P no N 16 . 25514 SEP 17 . SING O2P HOP2 no N 17 . 25514 SEP 18 . SING O3P HOP3 no N 18 . 25514 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25514 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phosphorylated DnaJ domain of cysteine-string protein' '[U-13C; U-15N]' . . 1 $Phosphorylated_DnaJ_domain_of_cysteine-string_protein . . 0.5 . . mM . . . . 25514 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 25514 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25514 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25514 1 5 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 25514 1 6 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 25514 1 7 PKA 'natural abundance' . . . . . . 0.73 . . nM . . . . 25514 1 8 ATP 'natural abundance' . . . . . . 1 . . mM . . . . 25514 1 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25514 1 10 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25514 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25514 _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' 0.15 . M 25514 1 pH 6.5 . pH 25514 1 pressure 1 . atm 25514 1 temperature 298 . K 25514 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25514 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25514 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25514 1 processing 25514 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 25514 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25514 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25514 2 'peak picking' 25514 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25514 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25514 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25514 3 'structure solution' 25514 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25514 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25514 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25514 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25514 1 2 spectrometer_2 Bruker Avance . 600 . . . 25514 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 25514 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 9 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 10 '3D HBHANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25514 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25514 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25514 1 15 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25514 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25514 _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 0.00 na indirect 0.251449530 . . . . . 25514 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25514 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25514 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25514 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25514 1 2 '2D 1H-13C HSQC' . . . 25514 1 3 '2D 1H-13C HSQC aromatic' . . . 25514 1 4 '3D HNCA' . . . 25514 1 5 '3D HN(CO)CA' . . . 25514 1 6 '3D HNCACB' . . . 25514 1 7 '3D CBCA(CO)NH' . . . 25514 1 8 '3D HNCO' . . . 25514 1 9 '3D HCACO' . . . 25514 1 10 '3D HBHANH' . . . 25514 1 11 '3D HBHA(CO)NH' . . . 25514 1 12 '3D HCCH-TOCSY' . . . 25514 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 6 6 MET HA H 1 4.030 0.001 . . . . . A 1 MET HA . 25514 1 2 . 1 1 6 6 MET HB2 H 1 2.078 0.027 . . . . . A 1 MET HB2 . 25514 1 3 . 1 1 6 6 MET HB3 H 1 2.078 0.027 . . . . . A 1 MET HB3 . 25514 1 4 . 1 1 6 6 MET HG2 H 1 2.550 0.003 . . . . . A 1 MET HG2 . 25514 1 5 . 1 1 6 6 MET HG3 H 1 2.550 0.003 . . . . . A 1 MET HG3 . 25514 1 6 . 1 1 6 6 MET C C 13 172.238 0.000 . . . . . A 1 MET C . 25514 1 7 . 1 1 6 6 MET CA C 13 55.003 0.010 . . . . . A 1 MET CA . 25514 1 8 . 1 1 6 6 MET CB C 13 32.969 0.003 . . . . . A 1 MET CB . 25514 1 9 . 1 1 6 6 MET CG C 13 30.884 0.001 . . . . . A 1 MET CG . 25514 1 10 . 1 1 7 7 ALA H H 1 8.666 0.002 . . . . . A 2 ALA H . 25514 1 11 . 1 1 7 7 ALA HA H 1 4.299 0.001 . . . . . A 2 ALA HA . 25514 1 12 . 1 1 7 7 ALA HB1 H 1 1.314 0.001 . . . . . A 2 ALA HB1 . 25514 1 13 . 1 1 7 7 ALA HB2 H 1 1.314 0.001 . . . . . A 2 ALA HB2 . 25514 1 14 . 1 1 7 7 ALA HB3 H 1 1.314 0.001 . . . . . A 2 ALA HB3 . 25514 1 15 . 1 1 7 7 ALA C C 13 176.894 0.001 . . . . . A 2 ALA C . 25514 1 16 . 1 1 7 7 ALA CA C 13 52.535 0.008 . . . . . A 2 ALA CA . 25514 1 17 . 1 1 7 7 ALA CB C 13 19.138 0.013 . . . . . A 2 ALA CB . 25514 1 18 . 1 1 7 7 ALA N N 15 126.897 0.017 . . . . . A 2 ALA N . 25514 1 19 . 1 1 8 8 ASP H H 1 8.330 0.006 . . . . . A 3 ASP H . 25514 1 20 . 1 1 8 8 ASP HA H 1 4.468 0.004 . . . . . A 3 ASP HA . 25514 1 21 . 1 1 8 8 ASP HB2 H 1 2.620 0.014 . . . . . A 3 ASP HB2 . 25514 1 22 . 1 1 8 8 ASP HB3 H 1 2.590 0.001 . . . . . A 3 ASP HB3 . 25514 1 23 . 1 1 8 8 ASP C C 13 176.349 0.002 . . . . . A 3 ASP C . 25514 1 24 . 1 1 8 8 ASP CA C 13 54.251 0.006 . . . . . A 3 ASP CA . 25514 1 25 . 1 1 8 8 ASP CB C 13 41.147 0.028 . . . . . A 3 ASP CB . 25514 1 26 . 1 1 8 8 ASP N N 15 120.071 0.014 . . . . . A 3 ASP N . 25514 1 27 . 1 1 9 9 GLN H H 1 8.341 0.009 . . . . . A 4 GLN H . 25514 1 28 . 1 1 9 9 GLN HA H 1 4.230 0.009 . . . . . A 4 GLN HA . 25514 1 29 . 1 1 9 9 GLN HB2 H 1 2.057 0.015 . . . . . A 4 GLN HB2 . 25514 1 30 . 1 1 9 9 GLN HB3 H 1 1.903 0.022 . . . . . A 4 GLN HB3 . 25514 1 31 . 1 1 9 9 GLN HG2 H 1 2.276 0.026 . . . . . A 4 GLN HG2 . 25514 1 32 . 1 1 9 9 GLN HG3 H 1 2.276 0.026 . . . . . A 4 GLN HG3 . 25514 1 33 . 1 1 9 9 GLN HE21 H 1 7.466 0.020 . . . . . A 4 GLN HE21 . 25514 1 34 . 1 1 9 9 GLN HE22 H 1 6.831 0.048 . . . . . A 4 GLN HE22 . 25514 1 35 . 1 1 9 9 GLN C C 13 176.109 0.003 . . . . . A 4 GLN C . 25514 1 36 . 1 1 9 9 GLN CA C 13 56.053 0.035 . . . . . A 4 GLN CA . 25514 1 37 . 1 1 9 9 GLN CB C 13 29.217 0.025 . . . . . A 4 GLN CB . 25514 1 38 . 1 1 9 9 GLN CG C 13 33.769 0.010 . . . . . A 4 GLN CG . 25514 1 39 . 1 1 9 9 GLN N N 15 120.940 0.017 . . . . . A 4 GLN N . 25514 1 40 . 1 1 9 9 GLN NE2 N 15 112.588 0.004 . . . . . A 4 GLN NE2 . 25514 1 41 . 1 1 10 10 ARG H H 1 8.298 0.014 . . . . . A 5 ARG H . 25514 1 42 . 1 1 10 10 ARG HA H 1 4.199 0.016 . . . . . A 5 ARG HA . 25514 1 43 . 1 1 10 10 ARG HB2 H 1 1.754 0.001 . . . . . A 5 ARG HB2 . 25514 1 44 . 1 1 10 10 ARG HB3 H 1 1.729 0.010 . . . . . A 5 ARG HB3 . 25514 1 45 . 1 1 10 10 ARG HG2 H 1 1.538 0.005 . . . . . A 5 ARG HG2 . 25514 1 46 . 1 1 10 10 ARG HG3 H 1 1.538 0.005 . . . . . A 5 ARG HG3 . 25514 1 47 . 1 1 10 10 ARG HD2 H 1 3.088 0.005 . . . . . A 5 ARG HD2 . 25514 1 48 . 1 1 10 10 ARG HD3 H 1 3.088 0.005 . . . . . A 5 ARG HD3 . 25514 1 49 . 1 1 10 10 ARG C C 13 176.414 0.001 . . . . . A 5 ARG C . 25514 1 50 . 1 1 10 10 ARG CA C 13 56.460 0.010 . . . . . A 5 ARG CA . 25514 1 51 . 1 1 10 10 ARG CB C 13 30.536 0.028 . . . . . A 5 ARG CB . 25514 1 52 . 1 1 10 10 ARG CG C 13 26.893 0.046 . . . . . A 5 ARG CG . 25514 1 53 . 1 1 10 10 ARG CD C 13 43.232 0.057 . . . . . A 5 ARG CD . 25514 1 54 . 1 1 10 10 ARG N N 15 121.419 0.010 . . . . . A 5 ARG N . 25514 1 55 . 1 1 11 11 GLN H H 1 8.288 0.013 . . . . . A 6 GLN H . 25514 1 56 . 1 1 11 11 GLN HA H 1 4.142 0.015 . . . . . A 6 GLN HA . 25514 1 57 . 1 1 11 11 GLN HB2 H 1 1.947 0.048 . . . . . A 6 GLN HB2 . 25514 1 58 . 1 1 11 11 GLN HB3 H 1 1.905 0.032 . . . . . A 6 GLN HB3 . 25514 1 59 . 1 1 11 11 GLN HG2 H 1 2.218 0.003 . . . . . A 6 GLN HG2 . 25514 1 60 . 1 1 11 11 GLN HG3 H 1 2.218 0.003 . . . . . A 6 GLN HG3 . 25514 1 61 . 1 1 11 11 GLN HE21 H 1 7.445 0.029 . . . . . A 6 GLN HE21 . 25514 1 62 . 1 1 11 11 GLN HE22 H 1 6.709 0.049 . . . . . A 6 GLN HE22 . 25514 1 63 . 1 1 11 11 GLN C C 13 175.835 0.005 . . . . . A 6 GLN C . 25514 1 64 . 1 1 11 11 GLN CA C 13 56.027 0.025 . . . . . A 6 GLN CA . 25514 1 65 . 1 1 11 11 GLN CB C 13 28.991 0.014 . . . . . A 6 GLN CB . 25514 1 66 . 1 1 11 11 GLN CG C 13 33.695 0.013 . . . . . A 6 GLN CG . 25514 1 67 . 1 1 11 11 GLN N N 15 120.823 0.018 . . . . . A 6 GLN N . 25514 1 68 . 1 1 11 11 GLN NE2 N 15 112.185 0.001 . . . . . A 6 GLN NE2 . 25514 1 69 . 1 1 12 12 ARG H H 1 8.127 0.004 . . . . . A 7 ARG H . 25514 1 70 . 1 1 12 12 ARG HA H 1 4.239 0.006 . . . . . A 7 ARG HA . 25514 1 71 . 1 1 12 12 ARG HB2 H 1 1.760 0.020 . . . . . A 7 ARG HB2 . 25514 1 72 . 1 1 12 12 ARG HB3 H 1 1.724 0.021 . . . . . A 7 ARG HB3 . 25514 1 73 . 1 1 12 12 ARG HG2 H 1 1.537 0.006 . . . . . A 7 ARG HG2 . 25514 1 74 . 1 1 12 12 ARG HG3 H 1 1.537 0.006 . . . . . A 7 ARG HG3 . 25514 1 75 . 1 1 12 12 ARG HD2 H 1 3.087 0.007 . . . . . A 7 ARG HD2 . 25514 1 76 . 1 1 12 12 ARG HD3 H 1 3.087 0.007 . . . . . A 7 ARG HD3 . 25514 1 77 . 1 1 12 12 ARG C C 13 176.109 0.002 . . . . . A 7 ARG C . 25514 1 78 . 1 1 12 12 ARG CA C 13 56.075 0.027 . . . . . A 7 ARG CA . 25514 1 79 . 1 1 12 12 ARG CB C 13 30.913 0.032 . . . . . A 7 ARG CB . 25514 1 80 . 1 1 12 12 ARG CG C 13 26.894 0.048 . . . . . A 7 ARG CG . 25514 1 81 . 1 1 12 12 ARG CD C 13 43.227 0.057 . . . . . A 7 ARG CD . 25514 1 82 . 1 1 12 12 ARG N N 15 121.497 0.004 . . . . . A 7 ARG N . 25514 1 83 . 1 1 13 13 SER H H 1 8.701 0.005 . . . . . A 8 SER H . 25514 1 84 . 1 1 13 13 SER HA H 1 4.457 0.008 . . . . . A 8 SER HA . 25514 1 85 . 1 1 13 13 SER HB2 H 1 4.038 0.000 . . . . . A 8 SER HB2 . 25514 1 86 . 1 1 13 13 SER HB3 H 1 3.986 0.023 . . . . . A 8 SER HB3 . 25514 1 87 . 1 1 13 13 SER C C 13 173.743 0.004 . . . . . A 8 SER C . 25514 1 88 . 1 1 13 13 SER CA C 13 57.277 0.026 . . . . . A 8 SER CA . 25514 1 89 . 1 1 13 13 SER CB C 13 65.869 0.030 . . . . . A 8 SER CB . 25514 1 90 . 1 1 13 13 SER N N 15 117.424 0.011 . . . . . A 8 SER N . 25514 1 91 . 1 1 14 14 LEU H H 1 7.987 0.005 . . . . . A 9 LEU H . 25514 1 92 . 1 1 14 14 LEU HA H 1 4.513 0.011 . . . . . A 9 LEU HA . 25514 1 93 . 1 1 14 14 LEU HB2 H 1 1.594 0.020 . . . . . A 9 LEU HB2 . 25514 1 94 . 1 1 14 14 LEU HB3 H 1 1.104 0.003 . . . . . A 9 LEU HB3 . 25514 1 95 . 1 1 14 14 LEU HG H 1 1.505 0.024 . . . . . A 9 LEU HG . 25514 1 96 . 1 1 14 14 LEU HD11 H 1 0.587 0.004 . . . . . A 9 LEU HD11 . 25514 1 97 . 1 1 14 14 LEU HD12 H 1 0.587 0.004 . . . . . A 9 LEU HD12 . 25514 1 98 . 1 1 14 14 LEU HD13 H 1 0.587 0.004 . . . . . A 9 LEU HD13 . 25514 1 99 . 1 1 14 14 LEU HD21 H 1 0.748 0.009 . . . . . A 9 LEU HD21 . 25514 1 100 . 1 1 14 14 LEU HD22 H 1 0.748 0.009 . . . . . A 9 LEU HD22 . 25514 1 101 . 1 1 14 14 LEU HD23 H 1 0.748 0.009 . . . . . A 9 LEU HD23 . 25514 1 102 . 1 1 14 14 LEU C C 13 176.548 0.001 . . . . . A 9 LEU C . 25514 1 103 . 1 1 14 14 LEU CA C 13 54.082 0.015 . . . . . A 9 LEU CA . 25514 1 104 . 1 1 14 14 LEU CB C 13 43.349 0.019 . . . . . A 9 LEU CB . 25514 1 105 . 1 1 14 14 LEU CG C 13 26.496 0.040 . . . . . A 9 LEU CG . 25514 1 106 . 1 1 14 14 LEU CD1 C 13 26.434 0.012 . . . . . A 9 LEU CD1 . 25514 1 107 . 1 1 14 14 LEU CD2 C 13 23.315 0.061 . . . . . A 9 LEU CD2 . 25514 1 108 . 1 1 14 14 LEU N N 15 123.420 0.004 . . . . . A 9 LEU N . 25514 1 109 . 1 1 16 16 THR H H 1 8.482 0.017 . . . . . A 11 THR H . 25514 1 110 . 1 1 16 16 THR HA H 1 4.892 0.004 . . . . . A 11 THR HA . 25514 1 111 . 1 1 16 16 THR HB H 1 4.574 0.016 . . . . . A 11 THR HB . 25514 1 112 . 1 1 16 16 THR HG21 H 1 1.262 0.010 . . . . . A 11 THR HG21 . 25514 1 113 . 1 1 16 16 THR HG22 H 1 1.262 0.010 . . . . . A 11 THR HG22 . 25514 1 114 . 1 1 16 16 THR HG23 H 1 1.262 0.010 . . . . . A 11 THR HG23 . 25514 1 115 . 1 1 16 16 THR C C 13 174.925 0.006 . . . . . A 11 THR C . 25514 1 116 . 1 1 16 16 THR CA C 13 60.513 0.059 . . . . . A 11 THR CA . 25514 1 117 . 1 1 16 16 THR CB C 13 69.671 0.033 . . . . . A 11 THR CB . 25514 1 118 . 1 1 16 16 THR CG2 C 13 22.477 0.012 . . . . . A 11 THR CG2 . 25514 1 119 . 1 1 16 16 THR N N 15 106.395 0.021 . . . . . A 11 THR N . 25514 1 120 . 1 1 17 17 SER H H 1 8.114 0.003 . . . . . A 12 SER H . 25514 1 121 . 1 1 17 17 SER HA H 1 4.415 0.005 . . . . . A 12 SER HA . 25514 1 122 . 1 1 17 17 SER HB2 H 1 3.906 0.012 . . . . . A 12 SER HB2 . 25514 1 123 . 1 1 17 17 SER HB3 H 1 3.872 0.009 . . . . . A 12 SER HB3 . 25514 1 124 . 1 1 17 17 SER C C 13 175.451 0.002 . . . . . A 12 SER C . 25514 1 125 . 1 1 17 17 SER CA C 13 58.897 0.025 . . . . . A 12 SER CA . 25514 1 126 . 1 1 17 17 SER CB C 13 65.004 0.014 . . . . . A 12 SER CB . 25514 1 127 . 1 1 17 17 SER N N 15 118.043 0.006 . . . . . A 12 SER N . 25514 1 128 . 1 1 18 18 GLY H H 1 11.145 0.012 . . . . . A 13 GLY H . 25514 1 129 . 1 1 18 18 GLY HA2 H 1 3.266 0.010 . . . . . A 13 GLY HA2 . 25514 1 130 . 1 1 18 18 GLY HA3 H 1 2.728 0.008 . . . . . A 13 GLY HA3 . 25514 1 131 . 1 1 18 18 GLY C C 13 173.208 0.000 . . . . . A 13 GLY C . 25514 1 132 . 1 1 18 18 GLY CA C 13 47.220 0.036 . . . . . A 13 GLY CA . 25514 1 133 . 1 1 18 18 GLY N N 15 119.209 0.011 . . . . . A 13 GLY N . 25514 1 134 . 1 1 19 19 GLU H H 1 8.819 0.004 . . . . . A 14 GLU H . 25514 1 135 . 1 1 19 19 GLU HA H 1 4.706 0.016 . . . . . A 14 GLU HA . 25514 1 136 . 1 1 19 19 GLU HB2 H 1 1.720 0.031 . . . . . A 14 GLU HB2 . 25514 1 137 . 1 1 19 19 GLU HB3 H 1 1.683 0.014 . . . . . A 14 GLU HB3 . 25514 1 138 . 1 1 19 19 GLU HG2 H 1 2.149 0.018 . . . . . A 14 GLU HG2 . 25514 1 139 . 1 1 19 19 GLU HG3 H 1 2.015 0.011 . . . . . A 14 GLU HG3 . 25514 1 140 . 1 1 19 19 GLU C C 13 179.762 0.001 . . . . . A 14 GLU C . 25514 1 141 . 1 1 19 19 GLU CA C 13 56.887 0.000 . . . . . A 14 GLU CA . 25514 1 142 . 1 1 19 19 GLU CB C 13 33.808 0.022 . . . . . A 14 GLU CB . 25514 1 143 . 1 1 19 19 GLU CG C 13 36.640 0.034 . . . . . A 14 GLU CG . 25514 1 144 . 1 1 19 19 GLU N N 15 114.736 0.007 . . . . . A 14 GLU N . 25514 1 145 . 1 1 20 20 SER H H 1 9.877 0.004 . . . . . A 15 SER H . 25514 1 146 . 1 1 20 20 SER HA H 1 3.996 0.013 . . . . . A 15 SER HA . 25514 1 147 . 1 1 20 20 SER HB2 H 1 4.195 0.003 . . . . . A 15 SER HB2 . 25514 1 148 . 1 1 20 20 SER HB3 H 1 3.855 0.003 . . . . . A 15 SER HB3 . 25514 1 149 . 1 1 20 20 SER C C 13 177.835 0.000 . . . . . A 15 SER C . 25514 1 150 . 1 1 20 20 SER CA C 13 64.134 0.032 . . . . . A 15 SER CA . 25514 1 151 . 1 1 20 20 SER CB C 13 61.933 0.032 . . . . . A 15 SER CB . 25514 1 152 . 1 1 20 20 SER N N 15 121.815 0.010 . . . . . A 15 SER N . 25514 1 153 . 1 1 21 21 LEU H H 1 9.039 0.007 . . . . . A 16 LEU H . 25514 1 154 . 1 1 21 21 LEU HA H 1 3.918 0.008 . . . . . A 16 LEU HA . 25514 1 155 . 1 1 21 21 LEU HB2 H 1 1.034 0.003 . . . . . A 16 LEU HB2 . 25514 1 156 . 1 1 21 21 LEU HB3 H 1 0.681 0.025 . . . . . A 16 LEU HB3 . 25514 1 157 . 1 1 21 21 LEU HG H 1 1.377 0.036 . . . . . A 16 LEU HG . 25514 1 158 . 1 1 21 21 LEU HD11 H 1 0.477 0.012 . . . . . A 16 LEU HD11 . 25514 1 159 . 1 1 21 21 LEU HD12 H 1 0.477 0.012 . . . . . A 16 LEU HD12 . 25514 1 160 . 1 1 21 21 LEU HD13 H 1 0.477 0.012 . . . . . A 16 LEU HD13 . 25514 1 161 . 1 1 21 21 LEU HD21 H 1 -0.165 0.010 . . . . . A 16 LEU HD21 . 25514 1 162 . 1 1 21 21 LEU HD22 H 1 -0.165 0.010 . . . . . A 16 LEU HD22 . 25514 1 163 . 1 1 21 21 LEU HD23 H 1 -0.165 0.010 . . . . . A 16 LEU HD23 . 25514 1 164 . 1 1 21 21 LEU C C 13 178.520 0.006 . . . . . A 16 LEU C . 25514 1 165 . 1 1 21 21 LEU CA C 13 57.487 0.030 . . . . . A 16 LEU CA . 25514 1 166 . 1 1 21 21 LEU CB C 13 41.022 0.030 . . . . . A 16 LEU CB . 25514 1 167 . 1 1 21 21 LEU CG C 13 26.493 0.033 . . . . . A 16 LEU CG . 25514 1 168 . 1 1 21 21 LEU CD1 C 13 21.706 0.019 . . . . . A 16 LEU CD1 . 25514 1 169 . 1 1 21 21 LEU CD2 C 13 25.607 0.017 . . . . . A 16 LEU CD2 . 25514 1 170 . 1 1 21 21 LEU N N 15 122.781 0.014 . . . . . A 16 LEU N . 25514 1 171 . 1 1 22 22 TYR H H 1 6.659 0.022 . . . . . A 17 TYR H . 25514 1 172 . 1 1 22 22 TYR HA H 1 3.692 0.012 . . . . . A 17 TYR HA . 25514 1 173 . 1 1 22 22 TYR HB2 H 1 2.652 0.017 . . . . . A 17 TYR HB2 . 25514 1 174 . 1 1 22 22 TYR HB3 H 1 2.647 0.019 . . . . . A 17 TYR HB3 . 25514 1 175 . 1 1 22 22 TYR C C 13 179.459 0.001 . . . . . A 17 TYR C . 25514 1 176 . 1 1 22 22 TYR CA C 13 62.280 0.008 . . . . . A 17 TYR CA . 25514 1 177 . 1 1 22 22 TYR CB C 13 37.124 0.020 . . . . . A 17 TYR CB . 25514 1 178 . 1 1 22 22 TYR N N 15 113.879 0.007 . . . . . A 17 TYR N . 25514 1 179 . 1 1 23 23 HIS H H 1 7.925 0.009 . . . . . A 18 HIS H . 25514 1 180 . 1 1 23 23 HIS HA H 1 4.602 0.014 . . . . . A 18 HIS HA . 25514 1 181 . 1 1 23 23 HIS HB2 H 1 3.338 0.008 . . . . . A 18 HIS HB2 . 25514 1 182 . 1 1 23 23 HIS HB3 H 1 3.338 0.008 . . . . . A 18 HIS HB3 . 25514 1 183 . 1 1 23 23 HIS HD2 H 1 7.427 0.003 . . . . . A 18 HIS HD2 . 25514 1 184 . 1 1 23 23 HIS CA C 13 58.136 0.012 . . . . . A 18 HIS CA . 25514 1 185 . 1 1 23 23 HIS CB C 13 28.081 0.016 . . . . . A 18 HIS CB . 25514 1 186 . 1 1 23 23 HIS CD2 C 13 119.781 0.000 . . . . . A 18 HIS CD2 . 25514 1 187 . 1 1 23 23 HIS N N 15 117.389 0.010 . . . . . A 18 HIS N . 25514 1 188 . 1 1 24 24 VAL H H 1 7.872 0.009 . . . . . A 19 VAL H . 25514 1 189 . 1 1 24 24 VAL HA H 1 3.707 0.005 . . . . . A 19 VAL HA . 25514 1 190 . 1 1 24 24 VAL HB H 1 2.202 0.007 . . . . . A 19 VAL HB . 25514 1 191 . 1 1 24 24 VAL HG11 H 1 0.829 0.014 . . . . . A 19 VAL HG11 . 25514 1 192 . 1 1 24 24 VAL HG12 H 1 0.829 0.014 . . . . . A 19 VAL HG12 . 25514 1 193 . 1 1 24 24 VAL HG13 H 1 0.829 0.014 . . . . . A 19 VAL HG13 . 25514 1 194 . 1 1 24 24 VAL HG21 H 1 1.041 0.003 . . . . . A 19 VAL HG21 . 25514 1 195 . 1 1 24 24 VAL HG22 H 1 1.041 0.003 . . . . . A 19 VAL HG22 . 25514 1 196 . 1 1 24 24 VAL HG23 H 1 1.041 0.003 . . . . . A 19 VAL HG23 . 25514 1 197 . 1 1 24 24 VAL C C 13 176.333 0.002 . . . . . A 19 VAL C . 25514 1 198 . 1 1 24 24 VAL CA C 13 65.840 0.028 . . . . . A 19 VAL CA . 25514 1 199 . 1 1 24 24 VAL CB C 13 31.422 0.028 . . . . . A 19 VAL CB . 25514 1 200 . 1 1 24 24 VAL CG1 C 13 22.054 0.028 . . . . . A 19 VAL CG1 . 25514 1 201 . 1 1 24 24 VAL CG2 C 13 22.798 0.021 . . . . . A 19 VAL CG2 . 25514 1 202 . 1 1 24 24 VAL N N 15 121.341 0.010 . . . . . A 19 VAL N . 25514 1 203 . 1 1 25 25 LEU H H 1 6.604 0.024 . . . . . A 20 LEU H . 25514 1 204 . 1 1 25 25 LEU HA H 1 4.329 0.005 . . . . . A 20 LEU HA . 25514 1 205 . 1 1 25 25 LEU HB2 H 1 1.702 0.027 . . . . . A 20 LEU HB2 . 25514 1 206 . 1 1 25 25 LEU HB3 H 1 1.703 0.027 . . . . . A 20 LEU HB3 . 25514 1 207 . 1 1 25 25 LEU HG H 1 1.683 0.020 . . . . . A 20 LEU HG . 25514 1 208 . 1 1 25 25 LEU HD11 H 1 0.911 0.021 . . . . . A 20 LEU HD11 . 25514 1 209 . 1 1 25 25 LEU HD12 H 1 0.911 0.021 . . . . . A 20 LEU HD12 . 25514 1 210 . 1 1 25 25 LEU HD13 H 1 0.911 0.021 . . . . . A 20 LEU HD13 . 25514 1 211 . 1 1 25 25 LEU HD21 H 1 0.799 0.022 . . . . . A 20 LEU HD21 . 25514 1 212 . 1 1 25 25 LEU HD22 H 1 0.799 0.022 . . . . . A 20 LEU HD22 . 25514 1 213 . 1 1 25 25 LEU HD23 H 1 0.799 0.022 . . . . . A 20 LEU HD23 . 25514 1 214 . 1 1 25 25 LEU C C 13 176.081 0.010 . . . . . A 20 LEU C . 25514 1 215 . 1 1 25 25 LEU CA C 13 53.508 0.014 . . . . . A 20 LEU CA . 25514 1 216 . 1 1 25 25 LEU CB C 13 42.723 0.047 . . . . . A 20 LEU CB . 25514 1 217 . 1 1 25 25 LEU CG C 13 26.575 0.015 . . . . . A 20 LEU CG . 25514 1 218 . 1 1 25 25 LEU CD1 C 13 22.959 0.026 . . . . . A 20 LEU CD1 . 25514 1 219 . 1 1 25 25 LEU CD2 C 13 27.428 0.023 . . . . . A 20 LEU CD2 . 25514 1 220 . 1 1 25 25 LEU N N 15 114.766 0.010 . . . . . A 20 LEU N . 25514 1 221 . 1 1 26 26 GLY H H 1 7.941 0.019 . . . . . A 21 GLY H . 25514 1 222 . 1 1 26 26 GLY HA2 H 1 3.898 0.031 . . . . . A 21 GLY HA2 . 25514 1 223 . 1 1 26 26 GLY HA3 H 1 3.835 0.010 . . . . . A 21 GLY HA3 . 25514 1 224 . 1 1 26 26 GLY C C 13 174.358 0.015 . . . . . A 21 GLY C . 25514 1 225 . 1 1 26 26 GLY CA C 13 46.360 0.022 . . . . . A 21 GLY CA . 25514 1 226 . 1 1 26 26 GLY N N 15 109.076 0.007 . . . . . A 21 GLY N . 25514 1 227 . 1 1 27 27 LEU H H 1 7.821 0.009 . . . . . A 22 LEU H . 25514 1 228 . 1 1 27 27 LEU HA H 1 4.743 0.022 . . . . . A 22 LEU HA . 25514 1 229 . 1 1 27 27 LEU HB2 H 1 1.873 0.015 . . . . . A 22 LEU HB2 . 25514 1 230 . 1 1 27 27 LEU HB3 H 1 1.636 0.033 . . . . . A 22 LEU HB3 . 25514 1 231 . 1 1 27 27 LEU HG H 1 1.575 0.020 . . . . . A 22 LEU HG . 25514 1 232 . 1 1 27 27 LEU HD11 H 1 0.897 0.010 . . . . . A 22 LEU HD11 . 25514 1 233 . 1 1 27 27 LEU HD12 H 1 0.897 0.010 . . . . . A 22 LEU HD12 . 25514 1 234 . 1 1 27 27 LEU HD13 H 1 0.897 0.010 . . . . . A 22 LEU HD13 . 25514 1 235 . 1 1 27 27 LEU HD21 H 1 0.861 0.017 . . . . . A 22 LEU HD21 . 25514 1 236 . 1 1 27 27 LEU HD22 H 1 0.861 0.017 . . . . . A 22 LEU HD22 . 25514 1 237 . 1 1 27 27 LEU HD23 H 1 0.861 0.017 . . . . . A 22 LEU HD23 . 25514 1 238 . 1 1 27 27 LEU C C 13 174.915 0.001 . . . . . A 22 LEU C . 25514 1 239 . 1 1 27 27 LEU CA C 13 52.887 0.000 . . . . . A 22 LEU CA . 25514 1 240 . 1 1 27 27 LEU CB C 13 46.070 0.029 . . . . . A 22 LEU CB . 25514 1 241 . 1 1 27 27 LEU CG C 13 25.819 0.037 . . . . . A 22 LEU CG . 25514 1 242 . 1 1 27 27 LEU CD1 C 13 22.562 0.064 . . . . . A 22 LEU CD1 . 25514 1 243 . 1 1 27 27 LEU CD2 C 13 27.521 0.022 . . . . . A 22 LEU CD2 . 25514 1 244 . 1 1 27 27 LEU N N 15 119.508 0.006 . . . . . A 22 LEU N . 25514 1 245 . 1 1 28 28 ASP H H 1 8.015 0.004 . . . . . A 23 ASP H . 25514 1 246 . 1 1 28 28 ASP HA H 1 4.662 0.016 . . . . . A 23 ASP HA . 25514 1 247 . 1 1 28 28 ASP HB2 H 1 2.708 0.023 . . . . . A 23 ASP HB2 . 25514 1 248 . 1 1 28 28 ASP HB3 H 1 2.599 0.018 . . . . . A 23 ASP HB3 . 25514 1 249 . 1 1 28 28 ASP C C 13 175.124 0.000 . . . . . A 23 ASP C . 25514 1 250 . 1 1 28 28 ASP CA C 13 52.211 0.038 . . . . . A 23 ASP CA . 25514 1 251 . 1 1 28 28 ASP CB C 13 43.333 0.033 . . . . . A 23 ASP CB . 25514 1 252 . 1 1 28 28 ASP N N 15 118.798 0.005 . . . . . A 23 ASP N . 25514 1 253 . 1 1 29 29 LYS H H 1 7.852 0.006 . . . . . A 24 LYS H . 25514 1 254 . 1 1 29 29 LYS HA H 1 2.198 0.004 . . . . . A 24 LYS HA . 25514 1 255 . 1 1 29 29 LYS HB2 H 1 1.403 0.011 . . . . . A 24 LYS HB2 . 25514 1 256 . 1 1 29 29 LYS HB3 H 1 1.403 0.011 . . . . . A 24 LYS HB3 . 25514 1 257 . 1 1 29 29 LYS HG2 H 1 1.207 0.002 . . . . . A 24 LYS HG2 . 25514 1 258 . 1 1 29 29 LYS HG3 H 1 1.207 0.002 . . . . . A 24 LYS HG3 . 25514 1 259 . 1 1 29 29 LYS HD2 H 1 1.507 0.004 . . . . . A 24 LYS HD2 . 25514 1 260 . 1 1 29 29 LYS HD3 H 1 1.507 0.004 . . . . . A 24 LYS HD3 . 25514 1 261 . 1 1 29 29 LYS HE2 H 1 3.083 0.012 . . . . . A 24 LYS HE2 . 25514 1 262 . 1 1 29 29 LYS HE3 H 1 2.910 0.008 . . . . . A 24 LYS HE3 . 25514 1 263 . 1 1 29 29 LYS C C 13 175.965 0.004 . . . . . A 24 LYS C . 25514 1 264 . 1 1 29 29 LYS CA C 13 57.408 0.009 . . . . . A 24 LYS CA . 25514 1 265 . 1 1 29 29 LYS CB C 13 32.423 0.022 . . . . . A 24 LYS CB . 25514 1 266 . 1 1 29 29 LYS CG C 13 24.360 0.014 . . . . . A 24 LYS CG . 25514 1 267 . 1 1 29 29 LYS CD C 13 29.719 0.014 . . . . . A 24 LYS CD . 25514 1 268 . 1 1 29 29 LYS CE C 13 42.081 0.015 . . . . . A 24 LYS CE . 25514 1 269 . 1 1 29 29 LYS N N 15 116.031 0.010 . . . . . A 24 LYS N . 25514 1 270 . 1 1 30 30 ASN H H 1 7.591 0.011 . . . . . A 25 ASN H . 25514 1 271 . 1 1 30 30 ASN HA H 1 4.447 0.016 . . . . . A 25 ASN HA . 25514 1 272 . 1 1 30 30 ASN HB2 H 1 2.708 0.039 . . . . . A 25 ASN HB2 . 25514 1 273 . 1 1 30 30 ASN HB3 H 1 2.713 0.034 . . . . . A 25 ASN HB3 . 25514 1 274 . 1 1 30 30 ASN HD21 H 1 7.468 0.019 . . . . . A 25 ASN HD21 . 25514 1 275 . 1 1 30 30 ASN HD22 H 1 6.850 0.046 . . . . . A 25 ASN HD22 . 25514 1 276 . 1 1 30 30 ASN C C 13 175.173 0.002 . . . . . A 25 ASN C . 25514 1 277 . 1 1 30 30 ASN CA C 13 52.944 0.013 . . . . . A 25 ASN CA . 25514 1 278 . 1 1 30 30 ASN CB C 13 37.763 0.015 . . . . . A 25 ASN CB . 25514 1 279 . 1 1 30 30 ASN N N 15 114.282 0.004 . . . . . A 25 ASN N . 25514 1 280 . 1 1 30 30 ASN ND2 N 15 113.225 0.006 . . . . . A 25 ASN ND2 . 25514 1 281 . 1 1 31 31 ALA H H 1 7.565 0.011 . . . . . A 26 ALA H . 25514 1 282 . 1 1 31 31 ALA HA H 1 4.359 0.010 . . . . . A 26 ALA HA . 25514 1 283 . 1 1 31 31 ALA HB1 H 1 1.711 0.009 . . . . . A 26 ALA HB1 . 25514 1 284 . 1 1 31 31 ALA HB2 H 1 1.711 0.009 . . . . . A 26 ALA HB2 . 25514 1 285 . 1 1 31 31 ALA HB3 H 1 1.711 0.009 . . . . . A 26 ALA HB3 . 25514 1 286 . 1 1 31 31 ALA C C 13 177.963 0.001 . . . . . A 26 ALA C . 25514 1 287 . 1 1 31 31 ALA CA C 13 52.934 0.031 . . . . . A 26 ALA CA . 25514 1 288 . 1 1 31 31 ALA CB C 13 20.958 0.022 . . . . . A 26 ALA CB . 25514 1 289 . 1 1 31 31 ALA N N 15 122.946 0.006 . . . . . A 26 ALA N . 25514 1 290 . 1 1 32 32 THR H H 1 9.054 0.008 . . . . . A 27 THR H . 25514 1 291 . 1 1 32 32 THR HA H 1 4.588 0.002 . . . . . A 27 THR HA . 25514 1 292 . 1 1 32 32 THR HB H 1 4.741 0.016 . . . . . A 27 THR HB . 25514 1 293 . 1 1 32 32 THR HG21 H 1 1.374 0.003 . . . . . A 27 THR HG21 . 25514 1 294 . 1 1 32 32 THR HG22 H 1 1.374 0.003 . . . . . A 27 THR HG22 . 25514 1 295 . 1 1 32 32 THR HG23 H 1 1.374 0.003 . . . . . A 27 THR HG23 . 25514 1 296 . 1 1 32 32 THR C C 13 176.027 0.004 . . . . . A 27 THR C . 25514 1 297 . 1 1 32 32 THR CA C 13 60.422 0.023 . . . . . A 27 THR CA . 25514 1 298 . 1 1 32 32 THR CB C 13 71.773 0.044 . . . . . A 27 THR CB . 25514 1 299 . 1 1 32 32 THR CG2 C 13 21.815 0.009 . . . . . A 27 THR CG2 . 25514 1 300 . 1 1 32 32 THR N N 15 112.986 0.012 . . . . . A 27 THR N . 25514 1 301 . 1 1 33 33 SER H H 1 9.070 0.008 . . . . . A 28 SER H . 25514 1 302 . 1 1 33 33 SER HA H 1 3.914 0.007 . . . . . A 28 SER HA . 25514 1 303 . 1 1 33 33 SER HB2 H 1 4.057 0.002 . . . . . A 28 SER HB2 . 25514 1 304 . 1 1 33 33 SER HB3 H 1 4.057 0.002 . . . . . A 28 SER HB3 . 25514 1 305 . 1 1 33 33 SER C C 13 176.652 0.002 . . . . . A 28 SER C . 25514 1 306 . 1 1 33 33 SER CA C 13 62.453 0.020 . . . . . A 28 SER CA . 25514 1 307 . 1 1 33 33 SER CB C 13 62.412 0.046 . . . . . A 28 SER CB . 25514 1 308 . 1 1 33 33 SER N N 15 115.865 0.018 . . . . . A 28 SER N . 25514 1 309 . 1 1 34 34 ASP H H 1 8.135 0.006 . . . . . A 29 ASP H . 25514 1 310 . 1 1 34 34 ASP HA H 1 4.409 0.010 . . . . . A 29 ASP HA . 25514 1 311 . 1 1 34 34 ASP HB2 H 1 2.552 0.004 . . . . . A 29 ASP HB2 . 25514 1 312 . 1 1 34 34 ASP HB3 H 1 2.569 0.027 . . . . . A 29 ASP HB3 . 25514 1 313 . 1 1 34 34 ASP C C 13 178.081 0.002 . . . . . A 29 ASP C . 25514 1 314 . 1 1 34 34 ASP CA C 13 57.769 0.016 . . . . . A 29 ASP CA . 25514 1 315 . 1 1 34 34 ASP CB C 13 40.973 0.048 . . . . . A 29 ASP CB . 25514 1 316 . 1 1 34 34 ASP N N 15 120.040 0.010 . . . . . A 29 ASP N . 25514 1 317 . 1 1 35 35 ASP H H 1 7.831 0.004 . . . . . A 30 ASP H . 25514 1 318 . 1 1 35 35 ASP HA H 1 4.361 0.013 . . . . . A 30 ASP HA . 25514 1 319 . 1 1 35 35 ASP HB2 H 1 3.166 0.003 . . . . . A 30 ASP HB2 . 25514 1 320 . 1 1 35 35 ASP HB3 H 1 3.166 0.003 . . . . . A 30 ASP HB3 . 25514 1 321 . 1 1 35 35 ASP C C 13 179.367 0.001 . . . . . A 30 ASP C . 25514 1 322 . 1 1 35 35 ASP CA C 13 57.678 0.028 . . . . . A 30 ASP CA . 25514 1 323 . 1 1 35 35 ASP CB C 13 40.986 0.018 . . . . . A 30 ASP CB . 25514 1 324 . 1 1 35 35 ASP N N 15 120.930 0.008 . . . . . A 30 ASP N . 25514 1 325 . 1 1 36 36 ILE H H 1 8.155 0.007 . . . . . A 31 ILE H . 25514 1 326 . 1 1 36 36 ILE HA H 1 3.505 0.016 . . . . . A 31 ILE HA . 25514 1 327 . 1 1 36 36 ILE HB H 1 1.900 0.027 . . . . . A 31 ILE HB . 25514 1 328 . 1 1 36 36 ILE HG21 H 1 0.698 0.012 . . . . . A 31 ILE HG21 . 25514 1 329 . 1 1 36 36 ILE HG22 H 1 0.698 0.012 . . . . . A 31 ILE HG22 . 25514 1 330 . 1 1 36 36 ILE HG23 H 1 0.698 0.012 . . . . . A 31 ILE HG23 . 25514 1 331 . 1 1 36 36 ILE HD11 H 1 0.717 0.011 . . . . . A 31 ILE HD11 . 25514 1 332 . 1 1 36 36 ILE HD12 H 1 0.717 0.011 . . . . . A 31 ILE HD12 . 25514 1 333 . 1 1 36 36 ILE HD13 H 1 0.717 0.011 . . . . . A 31 ILE HD13 . 25514 1 334 . 1 1 36 36 ILE C C 13 177.197 0.004 . . . . . A 31 ILE C . 25514 1 335 . 1 1 36 36 ILE CA C 13 65.566 0.012 . . . . . A 31 ILE CA . 25514 1 336 . 1 1 36 36 ILE CB C 13 38.370 0.023 . . . . . A 31 ILE CB . 25514 1 337 . 1 1 36 36 ILE CG2 C 13 17.652 0.018 . . . . . A 31 ILE CG2 . 25514 1 338 . 1 1 36 36 ILE CD1 C 13 14.482 0.017 . . . . . A 31 ILE CD1 . 25514 1 339 . 1 1 36 36 ILE N N 15 121.829 0.007 . . . . . A 31 ILE N . 25514 1 340 . 1 1 37 37 LYS H H 1 8.134 0.010 . . . . . A 32 LYS H . 25514 1 341 . 1 1 37 37 LYS HA H 1 4.061 0.003 . . . . . A 32 LYS HA . 25514 1 342 . 1 1 37 37 LYS HB2 H 1 1.976 0.024 . . . . . A 32 LYS HB2 . 25514 1 343 . 1 1 37 37 LYS HB3 H 1 1.978 0.024 . . . . . A 32 LYS HB3 . 25514 1 344 . 1 1 37 37 LYS HG2 H 1 1.695 0.012 . . . . . A 32 LYS HG2 . 25514 1 345 . 1 1 37 37 LYS HG3 H 1 1.695 0.012 . . . . . A 32 LYS HG3 . 25514 1 346 . 1 1 37 37 LYS HD2 H 1 1.740 0.018 . . . . . A 32 LYS HD2 . 25514 1 347 . 1 1 37 37 LYS HD3 H 1 1.743 0.015 . . . . . A 32 LYS HD3 . 25514 1 348 . 1 1 37 37 LYS HE2 H 1 2.909 0.015 . . . . . A 32 LYS HE2 . 25514 1 349 . 1 1 37 37 LYS HE3 H 1 2.907 0.015 . . . . . A 32 LYS HE3 . 25514 1 350 . 1 1 37 37 LYS C C 13 178.954 0.005 . . . . . A 32 LYS C . 25514 1 351 . 1 1 37 37 LYS CA C 13 60.749 0.015 . . . . . A 32 LYS CA . 25514 1 352 . 1 1 37 37 LYS CB C 13 32.657 0.017 . . . . . A 32 LYS CB . 25514 1 353 . 1 1 37 37 LYS CG C 13 25.881 0.029 . . . . . A 32 LYS CG . 25514 1 354 . 1 1 37 37 LYS CD C 13 29.708 0.031 . . . . . A 32 LYS CD . 25514 1 355 . 1 1 37 37 LYS CE C 13 41.983 0.000 . . . . . A 32 LYS CE . 25514 1 356 . 1 1 37 37 LYS N N 15 119.499 0.016 . . . . . A 32 LYS N . 25514 1 357 . 1 1 38 38 LYS H H 1 8.327 0.007 . . . . . A 33 LYS H . 25514 1 358 . 1 1 38 38 LYS HA H 1 3.958 0.004 . . . . . A 33 LYS HA . 25514 1 359 . 1 1 38 38 LYS HB2 H 1 1.889 0.014 . . . . . A 33 LYS HB2 . 25514 1 360 . 1 1 38 38 LYS HB3 H 1 1.890 0.015 . . . . . A 33 LYS HB3 . 25514 1 361 . 1 1 38 38 LYS HG2 H 1 1.608 0.030 . . . . . A 33 LYS HG2 . 25514 1 362 . 1 1 38 38 LYS HG3 H 1 1.404 0.005 . . . . . A 33 LYS HG3 . 25514 1 363 . 1 1 38 38 LYS HD2 H 1 1.663 0.022 . . . . . A 33 LYS HD2 . 25514 1 364 . 1 1 38 38 LYS HD3 H 1 1.667 0.007 . . . . . A 33 LYS HD3 . 25514 1 365 . 1 1 38 38 LYS HE2 H 1 2.923 0.004 . . . . . A 33 LYS HE2 . 25514 1 366 . 1 1 38 38 LYS HE3 H 1 2.923 0.004 . . . . . A 33 LYS HE3 . 25514 1 367 . 1 1 38 38 LYS C C 13 179.631 0.002 . . . . . A 33 LYS C . 25514 1 368 . 1 1 38 38 LYS CA C 13 60.008 0.034 . . . . . A 33 LYS CA . 25514 1 369 . 1 1 38 38 LYS CB C 13 32.760 0.026 . . . . . A 33 LYS CB . 25514 1 370 . 1 1 38 38 LYS CG C 13 25.716 0.041 . . . . . A 33 LYS CG . 25514 1 371 . 1 1 38 38 LYS CD C 13 29.432 0.032 . . . . . A 33 LYS CD . 25514 1 372 . 1 1 38 38 LYS CE C 13 42.041 0.003 . . . . . A 33 LYS CE . 25514 1 373 . 1 1 38 38 LYS N N 15 118.935 0.009 . . . . . A 33 LYS N . 25514 1 374 . 1 1 39 39 SER H H 1 8.188 0.009 . . . . . A 34 SER H . 25514 1 375 . 1 1 39 39 SER HA H 1 4.251 0.009 . . . . . A 34 SER HA . 25514 1 376 . 1 1 39 39 SER HB2 H 1 4.104 0.019 . . . . . A 34 SER HB2 . 25514 1 377 . 1 1 39 39 SER HB3 H 1 4.078 0.009 . . . . . A 34 SER HB3 . 25514 1 378 . 1 1 39 39 SER C C 13 176.422 0.000 . . . . . A 34 SER C . 25514 1 379 . 1 1 39 39 SER CA C 13 61.804 0.045 . . . . . A 34 SER CA . 25514 1 380 . 1 1 39 39 SER CB C 13 63.023 0.023 . . . . . A 34 SER CB . 25514 1 381 . 1 1 39 39 SER N N 15 115.063 0.004 . . . . . A 34 SER N . 25514 1 382 . 1 1 40 40 TYR H H 1 8.477 0.006 . . . . . A 35 TYR H . 25514 1 383 . 1 1 40 40 TYR HA H 1 3.881 0.013 . . . . . A 35 TYR HA . 25514 1 384 . 1 1 40 40 TYR HB2 H 1 2.812 0.021 . . . . . A 35 TYR HB2 . 25514 1 385 . 1 1 40 40 TYR HB3 H 1 2.821 0.030 . . . . . A 35 TYR HB3 . 25514 1 386 . 1 1 40 40 TYR C C 13 175.618 0.005 . . . . . A 35 TYR C . 25514 1 387 . 1 1 40 40 TYR CA C 13 61.769 0.041 . . . . . A 35 TYR CA . 25514 1 388 . 1 1 40 40 TYR CB C 13 38.836 0.058 . . . . . A 35 TYR CB . 25514 1 389 . 1 1 40 40 TYR N N 15 119.277 0.005 . . . . . A 35 TYR N . 25514 1 390 . 1 1 41 41 ARG H H 1 7.958 0.003 . . . . . A 36 ARG H . 25514 1 391 . 1 1 41 41 ARG HA H 1 3.441 0.012 . . . . . A 36 ARG HA . 25514 1 392 . 1 1 41 41 ARG HB2 H 1 1.851 0.014 . . . . . A 36 ARG HB2 . 25514 1 393 . 1 1 41 41 ARG HB3 H 1 1.785 0.023 . . . . . A 36 ARG HB3 . 25514 1 394 . 1 1 41 41 ARG HG2 H 1 1.836 0.011 . . . . . A 36 ARG HG2 . 25514 1 395 . 1 1 41 41 ARG HG3 H 1 1.569 0.014 . . . . . A 36 ARG HG3 . 25514 1 396 . 1 1 41 41 ARG HD2 H 1 3.132 0.022 . . . . . A 36 ARG HD2 . 25514 1 397 . 1 1 41 41 ARG HD3 H 1 3.132 0.022 . . . . . A 36 ARG HD3 . 25514 1 398 . 1 1 41 41 ARG C C 13 178.782 0.003 . . . . . A 36 ARG C . 25514 1 399 . 1 1 41 41 ARG CA C 13 59.563 0.015 . . . . . A 36 ARG CA . 25514 1 400 . 1 1 41 41 ARG CB C 13 29.868 0.016 . . . . . A 36 ARG CB . 25514 1 401 . 1 1 41 41 ARG CG C 13 27.680 0.037 . . . . . A 36 ARG CG . 25514 1 402 . 1 1 41 41 ARG CD C 13 43.558 0.020 . . . . . A 36 ARG CD . 25514 1 403 . 1 1 41 41 ARG N N 15 116.689 0.003 . . . . . A 36 ARG N . 25514 1 404 . 1 1 42 42 LYS H H 1 7.326 0.005 . . . . . A 37 LYS H . 25514 1 405 . 1 1 42 42 LYS HA H 1 3.960 0.025 . . . . . A 37 LYS HA . 25514 1 406 . 1 1 42 42 LYS HB2 H 1 1.884 0.016 . . . . . A 37 LYS HB2 . 25514 1 407 . 1 1 42 42 LYS HB3 H 1 1.884 0.016 . . . . . A 37 LYS HB3 . 25514 1 408 . 1 1 42 42 LYS HG2 H 1 1.539 0.013 . . . . . A 37 LYS HG2 . 25514 1 409 . 1 1 42 42 LYS HG3 H 1 1.318 0.012 . . . . . A 37 LYS HG3 . 25514 1 410 . 1 1 42 42 LYS HE2 H 1 2.915 0.006 . . . . . A 37 LYS HE2 . 25514 1 411 . 1 1 42 42 LYS HE3 H 1 2.915 0.006 . . . . . A 37 LYS HE3 . 25514 1 412 . 1 1 42 42 LYS C C 13 179.533 0.001 . . . . . A 37 LYS C . 25514 1 413 . 1 1 42 42 LYS CA C 13 59.394 0.028 . . . . . A 37 LYS CA . 25514 1 414 . 1 1 42 42 LYS CB C 13 32.756 0.026 . . . . . A 37 LYS CB . 25514 1 415 . 1 1 42 42 LYS CG C 13 25.049 0.016 . . . . . A 37 LYS CG . 25514 1 416 . 1 1 42 42 LYS CE C 13 42.042 0.000 . . . . . A 37 LYS CE . 25514 1 417 . 1 1 42 42 LYS N N 15 116.988 0.007 . . . . . A 37 LYS N . 25514 1 418 . 1 1 43 43 LEU H H 1 8.283 0.013 . . . . . A 38 LEU H . 25514 1 419 . 1 1 43 43 LEU HA H 1 4.018 0.017 . . . . . A 38 LEU HA . 25514 1 420 . 1 1 43 43 LEU HB2 H 1 1.831 0.019 . . . . . A 38 LEU HB2 . 25514 1 421 . 1 1 43 43 LEU HB3 H 1 1.491 0.018 . . . . . A 38 LEU HB3 . 25514 1 422 . 1 1 43 43 LEU HD11 H 1 0.929 0.013 . . . . . A 38 LEU HD11 . 25514 1 423 . 1 1 43 43 LEU HD12 H 1 0.929 0.013 . . . . . A 38 LEU HD12 . 25514 1 424 . 1 1 43 43 LEU HD13 H 1 0.929 0.013 . . . . . A 38 LEU HD13 . 25514 1 425 . 1 1 43 43 LEU HD21 H 1 0.911 0.009 . . . . . A 38 LEU HD21 . 25514 1 426 . 1 1 43 43 LEU HD22 H 1 0.911 0.009 . . . . . A 38 LEU HD22 . 25514 1 427 . 1 1 43 43 LEU HD23 H 1 0.911 0.009 . . . . . A 38 LEU HD23 . 25514 1 428 . 1 1 43 43 LEU C C 13 178.418 0.018 . . . . . A 38 LEU C . 25514 1 429 . 1 1 43 43 LEU CA C 13 57.415 0.064 . . . . . A 38 LEU CA . 25514 1 430 . 1 1 43 43 LEU CB C 13 42.325 0.075 . . . . . A 38 LEU CB . 25514 1 431 . 1 1 43 43 LEU CD1 C 13 26.564 0.029 . . . . . A 38 LEU CD1 . 25514 1 432 . 1 1 43 43 LEU CD2 C 13 22.701 0.029 . . . . . A 38 LEU CD2 . 25514 1 433 . 1 1 43 43 LEU N N 15 120.813 0.015 . . . . . A 38 LEU N . 25514 1 434 . 1 1 44 44 ALA H H 1 9.004 0.008 . . . . . A 39 ALA H . 25514 1 435 . 1 1 44 44 ALA HA H 1 3.888 0.014 . . . . . A 39 ALA HA . 25514 1 436 . 1 1 44 44 ALA HB1 H 1 0.938 0.018 . . . . . A 39 ALA HB1 . 25514 1 437 . 1 1 44 44 ALA HB2 H 1 0.938 0.018 . . . . . A 39 ALA HB2 . 25514 1 438 . 1 1 44 44 ALA HB3 H 1 0.938 0.018 . . . . . A 39 ALA HB3 . 25514 1 439 . 1 1 44 44 ALA C C 13 179.307 0.003 . . . . . A 39 ALA C . 25514 1 440 . 1 1 44 44 ALA CA C 13 55.369 0.074 . . . . . A 39 ALA CA . 25514 1 441 . 1 1 44 44 ALA CB C 13 16.964 0.011 . . . . . A 39 ALA CB . 25514 1 442 . 1 1 44 44 ALA N N 15 122.663 0.013 . . . . . A 39 ALA N . 25514 1 443 . 1 1 45 45 LEU H H 1 6.909 0.007 . . . . . A 40 LEU H . 25514 1 444 . 1 1 45 45 LEU HA H 1 4.019 0.008 . . . . . A 40 LEU HA . 25514 1 445 . 1 1 45 45 LEU HB2 H 1 1.675 0.016 . . . . . A 40 LEU HB2 . 25514 1 446 . 1 1 45 45 LEU HB3 H 1 1.488 0.014 . . . . . A 40 LEU HB3 . 25514 1 447 . 1 1 45 45 LEU HG H 1 1.651 0.007 . . . . . A 40 LEU HG . 25514 1 448 . 1 1 45 45 LEU HD11 H 1 0.784 0.012 . . . . . A 40 LEU HD11 . 25514 1 449 . 1 1 45 45 LEU HD12 H 1 0.784 0.012 . . . . . A 40 LEU HD12 . 25514 1 450 . 1 1 45 45 LEU HD13 H 1 0.784 0.012 . . . . . A 40 LEU HD13 . 25514 1 451 . 1 1 45 45 LEU HD21 H 1 0.756 0.009 . . . . . A 40 LEU HD21 . 25514 1 452 . 1 1 45 45 LEU HD22 H 1 0.756 0.009 . . . . . A 40 LEU HD22 . 25514 1 453 . 1 1 45 45 LEU HD23 H 1 0.756 0.009 . . . . . A 40 LEU HD23 . 25514 1 454 . 1 1 45 45 LEU C C 13 178.908 0.004 . . . . . A 40 LEU C . 25514 1 455 . 1 1 45 45 LEU CA C 13 57.302 0.041 . . . . . A 40 LEU CA . 25514 1 456 . 1 1 45 45 LEU CB C 13 41.988 0.038 . . . . . A 40 LEU CB . 25514 1 457 . 1 1 45 45 LEU CG C 13 26.776 0.011 . . . . . A 40 LEU CG . 25514 1 458 . 1 1 45 45 LEU CD1 C 13 24.636 0.026 . . . . . A 40 LEU CD1 . 25514 1 459 . 1 1 45 45 LEU CD2 C 13 23.694 0.055 . . . . . A 40 LEU CD2 . 25514 1 460 . 1 1 45 45 LEU N N 15 114.589 0.006 . . . . . A 40 LEU N . 25514 1 461 . 1 1 46 46 LYS H H 1 7.172 0.012 . . . . . A 41 LYS H . 25514 1 462 . 1 1 46 46 LYS HA H 1 3.827 0.010 . . . . . A 41 LYS HA . 25514 1 463 . 1 1 46 46 LYS HB2 H 1 1.509 0.031 . . . . . A 41 LYS HB2 . 25514 1 464 . 1 1 46 46 LYS HB3 H 1 1.505 0.035 . . . . . A 41 LYS HB3 . 25514 1 465 . 1 1 46 46 LYS HG2 H 1 0.425 0.001 . . . . . A 41 LYS HG2 . 25514 1 466 . 1 1 46 46 LYS HG3 H 1 0.425 0.001 . . . . . A 41 LYS HG3 . 25514 1 467 . 1 1 46 46 LYS HD2 H 1 1.406 0.026 . . . . . A 41 LYS HD2 . 25514 1 468 . 1 1 46 46 LYS HD3 H 1 1.233 0.004 . . . . . A 41 LYS HD3 . 25514 1 469 . 1 1 46 46 LYS HE2 H 1 2.767 0.014 . . . . . A 41 LYS HE2 . 25514 1 470 . 1 1 46 46 LYS HE3 H 1 2.714 0.020 . . . . . A 41 LYS HE3 . 25514 1 471 . 1 1 46 46 LYS C C 13 178.253 0.002 . . . . . A 41 LYS C . 25514 1 472 . 1 1 46 46 LYS CA C 13 58.743 0.045 . . . . . A 41 LYS CA . 25514 1 473 . 1 1 46 46 LYS CB C 13 32.937 0.000 . . . . . A 41 LYS CB . 25514 1 474 . 1 1 46 46 LYS CG C 13 24.475 0.010 . . . . . A 41 LYS CG . 25514 1 475 . 1 1 46 46 LYS CD C 13 29.522 0.052 . . . . . A 41 LYS CD . 25514 1 476 . 1 1 46 46 LYS CE C 13 41.971 0.023 . . . . . A 41 LYS CE . 25514 1 477 . 1 1 46 46 LYS N N 15 118.184 0.008 . . . . . A 41 LYS N . 25514 1 478 . 1 1 47 47 TYR H H 1 7.749 0.004 . . . . . A 42 TYR H . 25514 1 479 . 1 1 47 47 TYR HA H 1 4.480 0.006 . . . . . A 42 TYR HA . 25514 1 480 . 1 1 47 47 TYR HB2 H 1 3.634 0.007 . . . . . A 42 TYR HB2 . 25514 1 481 . 1 1 47 47 TYR HB3 H 1 2.446 0.010 . . . . . A 42 TYR HB3 . 25514 1 482 . 1 1 47 47 TYR HD1 H 1 7.038 0.017 . . . . . A 42 TYR HD1 . 25514 1 483 . 1 1 47 47 TYR HD2 H 1 7.038 0.017 . . . . . A 42 TYR HD2 . 25514 1 484 . 1 1 47 47 TYR HE1 H 1 6.731 0.021 . . . . . A 42 TYR HE1 . 25514 1 485 . 1 1 47 47 TYR HE2 H 1 6.731 0.021 . . . . . A 42 TYR HE2 . 25514 1 486 . 1 1 47 47 TYR C C 13 173.188 0.001 . . . . . A 42 TYR C . 25514 1 487 . 1 1 47 47 TYR CA C 13 58.062 0.095 . . . . . A 42 TYR CA . 25514 1 488 . 1 1 47 47 TYR CB C 13 38.451 0.022 . . . . . A 42 TYR CB . 25514 1 489 . 1 1 47 47 TYR CD1 C 13 132.757 0.000 . . . . . A 42 TYR CD1 . 25514 1 490 . 1 1 47 47 TYR CD2 C 13 132.757 0.000 . . . . . A 42 TYR CD2 . 25514 1 491 . 1 1 47 47 TYR CE1 C 13 117.802 0.000 . . . . . A 42 TYR CE1 . 25514 1 492 . 1 1 47 47 TYR CE2 C 13 117.802 0.000 . . . . . A 42 TYR CE2 . 25514 1 493 . 1 1 47 47 TYR N N 15 113.982 0.005 . . . . . A 42 TYR N . 25514 1 494 . 1 1 48 48 HIS H H 1 7.181 0.015 . . . . . A 43 HIS H . 25514 1 495 . 1 1 48 48 HIS HA H 1 3.554 0.019 . . . . . A 43 HIS HA . 25514 1 496 . 1 1 48 48 HIS HB2 H 1 3.418 0.015 . . . . . A 43 HIS HB2 . 25514 1 497 . 1 1 48 48 HIS HB3 H 1 2.575 0.007 . . . . . A 43 HIS HB3 . 25514 1 498 . 1 1 48 48 HIS HD2 H 1 7.046 0.032 . . . . . A 43 HIS HD2 . 25514 1 499 . 1 1 48 48 HIS CA C 13 56.601 0.018 . . . . . A 43 HIS CA . 25514 1 500 . 1 1 48 48 HIS CB C 13 30.944 0.012 . . . . . A 43 HIS CB . 25514 1 501 . 1 1 48 48 HIS CD2 C 13 118.249 0.041 . . . . . A 43 HIS CD2 . 25514 1 502 . 1 1 48 48 HIS N N 15 120.738 0.006 . . . . . A 43 HIS N . 25514 1 503 . 1 1 49 49 PRO HA H 1 4.000 0.013 . . . . . A 44 PRO HA . 25514 1 504 . 1 1 49 49 PRO HB2 H 1 2.055 0.010 . . . . . A 44 PRO HB2 . 25514 1 505 . 1 1 49 49 PRO HB3 H 1 1.770 0.012 . . . . . A 44 PRO HB3 . 25514 1 506 . 1 1 49 49 PRO HG2 H 1 1.535 0.012 . . . . . A 44 PRO HG2 . 25514 1 507 . 1 1 49 49 PRO HG3 H 1 1.537 0.009 . . . . . A 44 PRO HG3 . 25514 1 508 . 1 1 49 49 PRO HD2 H 1 2.253 0.015 . . . . . A 44 PRO HD2 . 25514 1 509 . 1 1 49 49 PRO HD3 H 1 1.742 0.009 . . . . . A 44 PRO HD3 . 25514 1 510 . 1 1 49 49 PRO C C 13 178.984 0.000 . . . . . A 44 PRO C . 25514 1 511 . 1 1 49 49 PRO CA C 13 65.455 0.024 . . . . . A 44 PRO CA . 25514 1 512 . 1 1 49 49 PRO CB C 13 31.558 0.045 . . . . . A 44 PRO CB . 25514 1 513 . 1 1 49 49 PRO CG C 13 27.018 0.040 . . . . . A 44 PRO CG . 25514 1 514 . 1 1 49 49 PRO CD C 13 49.950 0.019 . . . . . A 44 PRO CD . 25514 1 515 . 1 1 50 50 ASP H H 1 10.495 0.006 . . . . . A 45 ASP H . 25514 1 516 . 1 1 50 50 ASP HA H 1 4.347 0.004 . . . . . A 45 ASP HA . 25514 1 517 . 1 1 50 50 ASP HB2 H 1 2.592 0.012 . . . . . A 45 ASP HB2 . 25514 1 518 . 1 1 50 50 ASP HB3 H 1 2.603 0.005 . . . . . A 45 ASP HB3 . 25514 1 519 . 1 1 50 50 ASP C C 13 177.804 0.005 . . . . . A 45 ASP C . 25514 1 520 . 1 1 50 50 ASP CA C 13 56.514 0.008 . . . . . A 45 ASP CA . 25514 1 521 . 1 1 50 50 ASP CB C 13 40.045 0.001 . . . . . A 45 ASP CB . 25514 1 522 . 1 1 50 50 ASP N N 15 121.038 0.011 . . . . . A 45 ASP N . 25514 1 523 . 1 1 51 51 LYS H H 1 7.495 0.005 . . . . . A 46 LYS H . 25514 1 524 . 1 1 51 51 LYS HA H 1 4.339 0.003 . . . . . A 46 LYS HA . 25514 1 525 . 1 1 51 51 LYS HB2 H 1 1.948 0.004 . . . . . A 46 LYS HB2 . 25514 1 526 . 1 1 51 51 LYS HB3 H 1 1.620 0.015 . . . . . A 46 LYS HB3 . 25514 1 527 . 1 1 51 51 LYS HG2 H 1 1.394 0.005 . . . . . A 46 LYS HG2 . 25514 1 528 . 1 1 51 51 LYS HG3 H 1 1.265 0.004 . . . . . A 46 LYS HG3 . 25514 1 529 . 1 1 51 51 LYS HD2 H 1 1.567 0.017 . . . . . A 46 LYS HD2 . 25514 1 530 . 1 1 51 51 LYS HD3 H 1 1.570 0.024 . . . . . A 46 LYS HD3 . 25514 1 531 . 1 1 51 51 LYS HE2 H 1 2.837 0.030 . . . . . A 46 LYS HE2 . 25514 1 532 . 1 1 51 51 LYS HE3 H 1 2.837 0.030 . . . . . A 46 LYS HE3 . 25514 1 533 . 1 1 51 51 LYS C C 13 175.542 0.005 . . . . . A 46 LYS C . 25514 1 534 . 1 1 51 51 LYS CA C 13 54.818 0.028 . . . . . A 46 LYS CA . 25514 1 535 . 1 1 51 51 LYS CB C 13 33.138 0.032 . . . . . A 46 LYS CB . 25514 1 536 . 1 1 51 51 LYS CG C 13 24.571 0.014 . . . . . A 46 LYS CG . 25514 1 537 . 1 1 51 51 LYS CD C 13 28.205 0.043 . . . . . A 46 LYS CD . 25514 1 538 . 1 1 51 51 LYS CE C 13 42.109 0.000 . . . . . A 46 LYS CE . 25514 1 539 . 1 1 51 51 LYS N N 15 116.137 0.014 . . . . . A 46 LYS N . 25514 1 540 . 1 1 52 52 ASN H H 1 7.472 0.009 . . . . . A 47 ASN H . 25514 1 541 . 1 1 52 52 ASN HA H 1 5.123 0.006 . . . . . A 47 ASN HA . 25514 1 542 . 1 1 52 52 ASN HB2 H 1 2.547 0.005 . . . . . A 47 ASN HB2 . 25514 1 543 . 1 1 52 52 ASN HB3 H 1 2.290 0.008 . . . . . A 47 ASN HB3 . 25514 1 544 . 1 1 52 52 ASN HD21 H 1 7.589 0.024 . . . . . A 47 ASN HD21 . 25514 1 545 . 1 1 52 52 ASN HD22 H 1 7.023 0.004 . . . . . A 47 ASN HD22 . 25514 1 546 . 1 1 52 52 ASN C C 13 171.456 0.000 . . . . . A 47 ASN C . 25514 1 547 . 1 1 52 52 ASN CA C 13 51.543 0.043 . . . . . A 47 ASN CA . 25514 1 548 . 1 1 52 52 ASN CB C 13 41.347 0.026 . . . . . A 47 ASN CB . 25514 1 549 . 1 1 52 52 ASN N N 15 117.774 0.006 . . . . . A 47 ASN N . 25514 1 550 . 1 1 52 52 ASN ND2 N 15 116.266 0.008 . . . . . A 47 ASN ND2 . 25514 1 551 . 1 1 53 53 PRO HA H 1 4.351 0.006 . . . . . A 48 PRO HA . 25514 1 552 . 1 1 53 53 PRO HB2 H 1 2.161 0.024 . . . . . A 48 PRO HB2 . 25514 1 553 . 1 1 53 53 PRO HB3 H 1 1.878 0.010 . . . . . A 48 PRO HB3 . 25514 1 554 . 1 1 53 53 PRO HG2 H 1 1.910 0.004 . . . . . A 48 PRO HG2 . 25514 1 555 . 1 1 53 53 PRO HG3 H 1 1.910 0.004 . . . . . A 48 PRO HG3 . 25514 1 556 . 1 1 53 53 PRO HD2 H 1 3.525 0.004 . . . . . A 48 PRO HD2 . 25514 1 557 . 1 1 53 53 PRO HD3 H 1 3.250 0.002 . . . . . A 48 PRO HD3 . 25514 1 558 . 1 1 53 53 PRO C C 13 177.232 0.000 . . . . . A 48 PRO C . 25514 1 559 . 1 1 53 53 PRO CA C 13 64.044 0.023 . . . . . A 48 PRO CA . 25514 1 560 . 1 1 53 53 PRO CB C 13 31.559 0.040 . . . . . A 48 PRO CB . 25514 1 561 . 1 1 53 53 PRO CG C 13 27.370 0.013 . . . . . A 48 PRO CG . 25514 1 562 . 1 1 53 53 PRO CD C 13 50.494 0.026 . . . . . A 48 PRO CD . 25514 1 563 . 1 1 54 54 ASP H H 1 8.648 0.006 . . . . . A 49 ASP H . 25514 1 564 . 1 1 54 54 ASP HA H 1 4.381 0.007 . . . . . A 49 ASP HA . 25514 1 565 . 1 1 54 54 ASP HB2 H 1 2.788 0.002 . . . . . A 49 ASP HB2 . 25514 1 566 . 1 1 54 54 ASP HB3 H 1 2.563 0.006 . . . . . A 49 ASP HB3 . 25514 1 567 . 1 1 54 54 ASP C C 13 174.704 0.000 . . . . . A 49 ASP C . 25514 1 568 . 1 1 54 54 ASP CA C 13 54.508 0.020 . . . . . A 49 ASP CA . 25514 1 569 . 1 1 54 54 ASP CB C 13 40.304 0.053 . . . . . A 49 ASP CB . 25514 1 570 . 1 1 54 54 ASP N N 15 117.650 0.012 . . . . . A 49 ASP N . 25514 1 571 . 1 1 55 55 ASN H H 1 7.358 0.010 . . . . . A 50 ASN H . 25514 1 572 . 1 1 55 55 ASN HA H 1 5.178 0.011 . . . . . A 50 ASN HA . 25514 1 573 . 1 1 55 55 ASN HB2 H 1 2.893 0.009 . . . . . A 50 ASN HB2 . 25514 1 574 . 1 1 55 55 ASN HB3 H 1 2.553 0.011 . . . . . A 50 ASN HB3 . 25514 1 575 . 1 1 55 55 ASN HD21 H 1 7.895 0.002 . . . . . A 50 ASN HD21 . 25514 1 576 . 1 1 55 55 ASN HD22 H 1 7.107 0.012 . . . . . A 50 ASN HD22 . 25514 1 577 . 1 1 55 55 ASN C C 13 173.754 0.000 . . . . . A 50 ASN C . 25514 1 578 . 1 1 55 55 ASN CA C 13 50.185 0.000 . . . . . A 50 ASN CA . 25514 1 579 . 1 1 55 55 ASN CB C 13 39.524 0.030 . . . . . A 50 ASN CB . 25514 1 580 . 1 1 55 55 ASN N N 15 114.697 0.008 . . . . . A 50 ASN N . 25514 1 581 . 1 1 55 55 ASN ND2 N 15 112.441 0.013 . . . . . A 50 ASN ND2 . 25514 1 582 . 1 1 56 56 PRO HA H 1 4.356 0.002 . . . . . A 51 PRO HA . 25514 1 583 . 1 1 56 56 PRO HB2 H 1 2.325 0.011 . . . . . A 51 PRO HB2 . 25514 1 584 . 1 1 56 56 PRO HB3 H 1 2.004 0.018 . . . . . A 51 PRO HB3 . 25514 1 585 . 1 1 56 56 PRO HG2 H 1 2.065 0.034 . . . . . A 51 PRO HG2 . 25514 1 586 . 1 1 56 56 PRO HG3 H 1 1.990 0.019 . . . . . A 51 PRO HG3 . 25514 1 587 . 1 1 56 56 PRO HD2 H 1 3.950 0.003 . . . . . A 51 PRO HD2 . 25514 1 588 . 1 1 56 56 PRO HD3 H 1 3.772 0.004 . . . . . A 51 PRO HD3 . 25514 1 589 . 1 1 56 56 PRO C C 13 178.252 0.000 . . . . . A 51 PRO C . 25514 1 590 . 1 1 56 56 PRO CA C 13 64.656 0.045 . . . . . A 51 PRO CA . 25514 1 591 . 1 1 56 56 PRO CB C 13 32.069 0.030 . . . . . A 51 PRO CB . 25514 1 592 . 1 1 56 56 PRO CG C 13 27.089 0.020 . . . . . A 51 PRO CG . 25514 1 593 . 1 1 56 56 PRO CD C 13 50.987 0.028 . . . . . A 51 PRO CD . 25514 1 594 . 1 1 57 57 GLU H H 1 8.047 0.005 . . . . . A 52 GLU H . 25514 1 595 . 1 1 57 57 GLU HA H 1 4.184 0.008 . . . . . A 52 GLU HA . 25514 1 596 . 1 1 57 57 GLU HB2 H 1 2.065 0.008 . . . . . A 52 GLU HB2 . 25514 1 597 . 1 1 57 57 GLU HB3 H 1 2.063 0.015 . . . . . A 52 GLU HB3 . 25514 1 598 . 1 1 57 57 GLU HG2 H 1 2.271 0.012 . . . . . A 52 GLU HG2 . 25514 1 599 . 1 1 57 57 GLU HG3 H 1 2.252 0.024 . . . . . A 52 GLU HG3 . 25514 1 600 . 1 1 57 57 GLU C C 13 178.703 0.003 . . . . . A 52 GLU C . 25514 1 601 . 1 1 57 57 GLU CA C 13 58.865 0.012 . . . . . A 52 GLU CA . 25514 1 602 . 1 1 57 57 GLU CB C 13 29.198 0.019 . . . . . A 52 GLU CB . 25514 1 603 . 1 1 57 57 GLU CG C 13 36.665 0.034 . . . . . A 52 GLU CG . 25514 1 604 . 1 1 57 57 GLU N N 15 118.533 0.006 . . . . . A 52 GLU N . 25514 1 605 . 1 1 58 58 ALA H H 1 7.611 0.004 . . . . . A 53 ALA H . 25514 1 606 . 1 1 58 58 ALA HA H 1 3.968 0.024 . . . . . A 53 ALA HA . 25514 1 607 . 1 1 58 58 ALA HB1 H 1 1.503 0.017 . . . . . A 53 ALA HB1 . 25514 1 608 . 1 1 58 58 ALA HB2 H 1 1.503 0.017 . . . . . A 53 ALA HB2 . 25514 1 609 . 1 1 58 58 ALA HB3 H 1 1.503 0.017 . . . . . A 53 ALA HB3 . 25514 1 610 . 1 1 58 58 ALA C C 13 178.536 0.006 . . . . . A 53 ALA C . 25514 1 611 . 1 1 58 58 ALA CA C 13 54.971 0.021 . . . . . A 53 ALA CA . 25514 1 612 . 1 1 58 58 ALA CB C 13 17.817 0.013 . . . . . A 53 ALA CB . 25514 1 613 . 1 1 58 58 ALA N N 15 122.127 0.006 . . . . . A 53 ALA N . 25514 1 614 . 1 1 59 59 ALA H H 1 7.687 0.041 . . . . . A 54 ALA H . 25514 1 615 . 1 1 59 59 ALA HA H 1 4.220 0.013 . . . . . A 54 ALA HA . 25514 1 616 . 1 1 59 59 ALA HB1 H 1 1.466 0.016 . . . . . A 54 ALA HB1 . 25514 1 617 . 1 1 59 59 ALA HB2 H 1 1.466 0.016 . . . . . A 54 ALA HB2 . 25514 1 618 . 1 1 59 59 ALA HB3 H 1 1.466 0.016 . . . . . A 54 ALA HB3 . 25514 1 619 . 1 1 59 59 ALA C C 13 180.836 0.003 . . . . . A 54 ALA C . 25514 1 620 . 1 1 59 59 ALA CA C 13 55.152 0.009 . . . . . A 54 ALA CA . 25514 1 621 . 1 1 59 59 ALA CB C 13 17.860 0.009 . . . . . A 54 ALA CB . 25514 1 622 . 1 1 59 59 ALA N N 15 119.528 0.019 . . . . . A 54 ALA N . 25514 1 623 . 1 1 60 60 ASP H H 1 7.984 0.014 . . . . . A 55 ASP H . 25514 1 624 . 1 1 60 60 ASP HA H 1 4.410 0.004 . . . . . A 55 ASP HA . 25514 1 625 . 1 1 60 60 ASP HB2 H 1 2.712 0.015 . . . . . A 55 ASP HB2 . 25514 1 626 . 1 1 60 60 ASP HB3 H 1 2.661 0.034 . . . . . A 55 ASP HB3 . 25514 1 627 . 1 1 60 60 ASP C C 13 178.919 0.003 . . . . . A 55 ASP C . 25514 1 628 . 1 1 60 60 ASP CA C 13 57.365 0.067 . . . . . A 55 ASP CA . 25514 1 629 . 1 1 60 60 ASP CB C 13 40.282 0.009 . . . . . A 55 ASP CB . 25514 1 630 . 1 1 60 60 ASP N N 15 120.085 0.009 . . . . . A 55 ASP N . 25514 1 631 . 1 1 61 61 LYS H H 1 7.774 0.024 . . . . . A 56 LYS H . 25514 1 632 . 1 1 61 61 LYS HA H 1 3.903 0.016 . . . . . A 56 LYS HA . 25514 1 633 . 1 1 61 61 LYS HB2 H 1 1.372 0.023 . . . . . A 56 LYS HB2 . 25514 1 634 . 1 1 61 61 LYS HB3 H 1 0.959 0.018 . . . . . A 56 LYS HB3 . 25514 1 635 . 1 1 61 61 LYS HG2 H 1 1.063 0.021 . . . . . A 56 LYS HG2 . 25514 1 636 . 1 1 61 61 LYS HG3 H 1 0.995 0.018 . . . . . A 56 LYS HG3 . 25514 1 637 . 1 1 61 61 LYS HD2 H 1 1.312 0.034 . . . . . A 56 LYS HD2 . 25514 1 638 . 1 1 61 61 LYS HD3 H 1 1.257 0.005 . . . . . A 56 LYS HD3 . 25514 1 639 . 1 1 61 61 LYS HE2 H 1 2.702 0.007 . . . . . A 56 LYS HE2 . 25514 1 640 . 1 1 61 61 LYS HE3 H 1 2.702 0.007 . . . . . A 56 LYS HE3 . 25514 1 641 . 1 1 61 61 LYS C C 13 178.810 0.006 . . . . . A 56 LYS C . 25514 1 642 . 1 1 61 61 LYS CA C 13 58.376 0.009 . . . . . A 56 LYS CA . 25514 1 643 . 1 1 61 61 LYS CB C 13 30.911 0.019 . . . . . A 56 LYS CB . 25514 1 644 . 1 1 61 61 LYS CG C 13 24.521 0.022 . . . . . A 56 LYS CG . 25514 1 645 . 1 1 61 61 LYS CD C 13 28.121 0.051 . . . . . A 56 LYS CD . 25514 1 646 . 1 1 61 61 LYS CE C 13 41.945 0.029 . . . . . A 56 LYS CE . 25514 1 647 . 1 1 61 61 LYS N N 15 120.921 0.006 . . . . . A 56 LYS N . 25514 1 648 . 1 1 62 62 PHE H H 1 8.834 0.003 . . . . . A 57 PHE H . 25514 1 649 . 1 1 62 62 PHE HA H 1 3.999 0.014 . . . . . A 57 PHE HA . 25514 1 650 . 1 1 62 62 PHE HB2 H 1 3.360 0.011 . . . . . A 57 PHE HB2 . 25514 1 651 . 1 1 62 62 PHE HB3 H 1 3.045 0.004 . . . . . A 57 PHE HB3 . 25514 1 652 . 1 1 62 62 PHE C C 13 177.531 0.005 . . . . . A 57 PHE C . 25514 1 653 . 1 1 62 62 PHE CA C 13 61.493 0.014 . . . . . A 57 PHE CA . 25514 1 654 . 1 1 62 62 PHE CB C 13 39.055 0.020 . . . . . A 57 PHE CB . 25514 1 655 . 1 1 62 62 PHE N N 15 120.024 0.007 . . . . . A 57 PHE N . 25514 1 656 . 1 1 63 63 LYS H H 1 7.857 0.019 . . . . . A 58 LYS H . 25514 1 657 . 1 1 63 63 LYS HA H 1 3.926 0.007 . . . . . A 58 LYS HA . 25514 1 658 . 1 1 63 63 LYS HB2 H 1 1.952 0.013 . . . . . A 58 LYS HB2 . 25514 1 659 . 1 1 63 63 LYS HB3 H 1 1.952 0.013 . . . . . A 58 LYS HB3 . 25514 1 660 . 1 1 63 63 LYS HG2 H 1 1.599 0.022 . . . . . A 58 LYS HG2 . 25514 1 661 . 1 1 63 63 LYS HG3 H 1 1.363 0.009 . . . . . A 58 LYS HG3 . 25514 1 662 . 1 1 63 63 LYS HD2 H 1 1.668 0.017 . . . . . A 58 LYS HD2 . 25514 1 663 . 1 1 63 63 LYS HD3 H 1 1.668 0.017 . . . . . A 58 LYS HD3 . 25514 1 664 . 1 1 63 63 LYS HE2 H 1 2.930 0.009 . . . . . A 58 LYS HE2 . 25514 1 665 . 1 1 63 63 LYS HE3 H 1 2.930 0.009 . . . . . A 58 LYS HE3 . 25514 1 666 . 1 1 63 63 LYS C C 13 179.141 0.006 . . . . . A 58 LYS C . 25514 1 667 . 1 1 63 63 LYS CA C 13 59.907 0.020 . . . . . A 58 LYS CA . 25514 1 668 . 1 1 63 63 LYS CB C 13 32.240 0.029 . . . . . A 58 LYS CB . 25514 1 669 . 1 1 63 63 LYS CG C 13 24.920 0.031 . . . . . A 58 LYS CG . 25514 1 670 . 1 1 63 63 LYS CD C 13 29.431 0.034 . . . . . A 58 LYS CD . 25514 1 671 . 1 1 63 63 LYS CE C 13 42.041 0.003 . . . . . A 58 LYS CE . 25514 1 672 . 1 1 63 63 LYS N N 15 119.344 0.015 . . . . . A 58 LYS N . 25514 1 673 . 1 1 64 64 GLU H H 1 7.724 0.008 . . . . . A 59 GLU H . 25514 1 674 . 1 1 64 64 GLU HA H 1 4.046 0.009 . . . . . A 59 GLU HA . 25514 1 675 . 1 1 64 64 GLU HB2 H 1 2.115 0.027 . . . . . A 59 GLU HB2 . 25514 1 676 . 1 1 64 64 GLU HB3 H 1 2.111 0.022 . . . . . A 59 GLU HB3 . 25514 1 677 . 1 1 64 64 GLU HG2 H 1 2.351 0.017 . . . . . A 59 GLU HG2 . 25514 1 678 . 1 1 64 64 GLU HG3 H 1 2.169 0.005 . . . . . A 59 GLU HG3 . 25514 1 679 . 1 1 64 64 GLU C C 13 180.089 0.001 . . . . . A 59 GLU C . 25514 1 680 . 1 1 64 64 GLU CA C 13 59.400 0.016 . . . . . A 59 GLU CA . 25514 1 681 . 1 1 64 64 GLU CB C 13 29.879 0.065 . . . . . A 59 GLU CB . 25514 1 682 . 1 1 64 64 GLU CG C 13 36.363 0.028 . . . . . A 59 GLU CG . 25514 1 683 . 1 1 64 64 GLU N N 15 119.706 0.015 . . . . . A 59 GLU N . 25514 1 684 . 1 1 65 65 ILE H H 1 8.378 0.003 . . . . . A 60 ILE H . 25514 1 685 . 1 1 65 65 ILE HA H 1 3.663 0.005 . . . . . A 60 ILE HA . 25514 1 686 . 1 1 65 65 ILE HB H 1 1.783 0.015 . . . . . A 60 ILE HB . 25514 1 687 . 1 1 65 65 ILE HG12 H 1 1.613 0.017 . . . . . A 60 ILE HG12 . 25514 1 688 . 1 1 65 65 ILE HG13 H 1 1.231 0.016 . . . . . A 60 ILE HG13 . 25514 1 689 . 1 1 65 65 ILE HG21 H 1 0.916 0.018 . . . . . A 60 ILE HG21 . 25514 1 690 . 1 1 65 65 ILE HG22 H 1 0.916 0.018 . . . . . A 60 ILE HG22 . 25514 1 691 . 1 1 65 65 ILE HG23 H 1 0.916 0.018 . . . . . A 60 ILE HG23 . 25514 1 692 . 1 1 65 65 ILE HD11 H 1 0.741 0.019 . . . . . A 60 ILE HD11 . 25514 1 693 . 1 1 65 65 ILE HD12 H 1 0.741 0.019 . . . . . A 60 ILE HD12 . 25514 1 694 . 1 1 65 65 ILE HD13 H 1 0.741 0.019 . . . . . A 60 ILE HD13 . 25514 1 695 . 1 1 65 65 ILE C C 13 177.556 0.005 . . . . . A 60 ILE C . 25514 1 696 . 1 1 65 65 ILE CA C 13 65.133 0.035 . . . . . A 60 ILE CA . 25514 1 697 . 1 1 65 65 ILE CB C 13 38.449 0.023 . . . . . A 60 ILE CB . 25514 1 698 . 1 1 65 65 ILE CG1 C 13 28.793 0.030 . . . . . A 60 ILE CG1 . 25514 1 699 . 1 1 65 65 ILE CG2 C 13 18.169 0.013 . . . . . A 60 ILE CG2 . 25514 1 700 . 1 1 65 65 ILE CD1 C 13 15.821 0.014 . . . . . A 60 ILE CD1 . 25514 1 701 . 1 1 65 65 ILE N N 15 119.339 0.009 . . . . . A 60 ILE N . 25514 1 702 . 1 1 66 66 ASN H H 1 8.050 0.003 . . . . . A 61 ASN H . 25514 1 703 . 1 1 66 66 ASN HA H 1 4.283 0.010 . . . . . A 61 ASN HA . 25514 1 704 . 1 1 66 66 ASN HB2 H 1 2.522 0.003 . . . . . A 61 ASN HB2 . 25514 1 705 . 1 1 66 66 ASN HB3 H 1 2.522 0.003 . . . . . A 61 ASN HB3 . 25514 1 706 . 1 1 66 66 ASN HD21 H 1 7.026 0.040 . . . . . A 61 ASN HD21 . 25514 1 707 . 1 1 66 66 ASN HD22 H 1 7.010 0.028 . . . . . A 61 ASN HD22 . 25514 1 708 . 1 1 66 66 ASN C C 13 177.775 0.004 . . . . . A 61 ASN C . 25514 1 709 . 1 1 66 66 ASN CA C 13 56.606 0.026 . . . . . A 61 ASN CA . 25514 1 710 . 1 1 66 66 ASN CB C 13 38.219 0.033 . . . . . A 61 ASN CB . 25514 1 711 . 1 1 66 66 ASN N N 15 119.914 0.014 . . . . . A 61 ASN N . 25514 1 712 . 1 1 66 66 ASN ND2 N 15 112.044 0.015 . . . . . A 61 ASN ND2 . 25514 1 713 . 1 1 67 67 ASN H H 1 8.041 0.013 . . . . . A 62 ASN H . 25514 1 714 . 1 1 67 67 ASN HA H 1 4.280 0.013 . . . . . A 62 ASN HA . 25514 1 715 . 1 1 67 67 ASN HB2 H 1 2.681 0.004 . . . . . A 62 ASN HB2 . 25514 1 716 . 1 1 67 67 ASN HB3 H 1 2.681 0.004 . . . . . A 62 ASN HB3 . 25514 1 717 . 1 1 67 67 ASN HD21 H 1 7.891 0.012 . . . . . A 62 ASN HD21 . 25514 1 718 . 1 1 67 67 ASN HD22 H 1 6.834 0.033 . . . . . A 62 ASN HD22 . 25514 1 719 . 1 1 67 67 ASN C C 13 175.797 0.011 . . . . . A 62 ASN C . 25514 1 720 . 1 1 67 67 ASN CA C 13 56.604 0.026 . . . . . A 62 ASN CA . 25514 1 721 . 1 1 67 67 ASN CB C 13 38.787 0.013 . . . . . A 62 ASN CB . 25514 1 722 . 1 1 67 67 ASN N N 15 119.459 0.031 . . . . . A 62 ASN N . 25514 1 723 . 1 1 67 67 ASN ND2 N 15 114.507 0.005 . . . . . A 62 ASN ND2 . 25514 1 724 . 1 1 68 68 ALA H H 1 7.879 0.004 . . . . . A 63 ALA H . 25514 1 725 . 1 1 68 68 ALA HA H 1 3.666 0.007 . . . . . A 63 ALA HA . 25514 1 726 . 1 1 68 68 ALA HB1 H 1 1.307 0.012 . . . . . A 63 ALA HB1 . 25514 1 727 . 1 1 68 68 ALA HB2 H 1 1.307 0.012 . . . . . A 63 ALA HB2 . 25514 1 728 . 1 1 68 68 ALA HB3 H 1 1.307 0.012 . . . . . A 63 ALA HB3 . 25514 1 729 . 1 1 68 68 ALA C C 13 178.412 0.001 . . . . . A 63 ALA C . 25514 1 730 . 1 1 68 68 ALA CA C 13 55.469 0.038 . . . . . A 63 ALA CA . 25514 1 731 . 1 1 68 68 ALA CB C 13 18.577 0.054 . . . . . A 63 ALA CB . 25514 1 732 . 1 1 68 68 ALA N N 15 119.724 0.010 . . . . . A 63 ALA N . 25514 1 733 . 1 1 69 69 HIS H H 1 8.006 0.009 . . . . . A 64 HIS H . 25514 1 734 . 1 1 69 69 HIS HA H 1 3.516 0.010 . . . . . A 64 HIS HA . 25514 1 735 . 1 1 69 69 HIS HB2 H 1 2.552 0.017 . . . . . A 64 HIS HB2 . 25514 1 736 . 1 1 69 69 HIS HB3 H 1 2.552 0.017 . . . . . A 64 HIS HB3 . 25514 1 737 . 1 1 69 69 HIS CA C 13 60.180 0.012 . . . . . A 64 HIS CA . 25514 1 738 . 1 1 69 69 HIS CB C 13 29.842 0.030 . . . . . A 64 HIS CB . 25514 1 739 . 1 1 69 69 HIS N N 15 114.572 0.010 . . . . . A 64 HIS N . 25514 1 740 . 1 1 70 70 ALA H H 1 7.955 0.022 . . . . . A 65 ALA H . 25514 1 741 . 1 1 70 70 ALA HA H 1 3.478 0.018 . . . . . A 65 ALA HA . 25514 1 742 . 1 1 70 70 ALA HB1 H 1 1.338 0.012 . . . . . A 65 ALA HB1 . 25514 1 743 . 1 1 70 70 ALA HB2 H 1 1.338 0.012 . . . . . A 65 ALA HB2 . 25514 1 744 . 1 1 70 70 ALA HB3 H 1 1.338 0.012 . . . . . A 65 ALA HB3 . 25514 1 745 . 1 1 70 70 ALA C C 13 179.614 0.002 . . . . . A 65 ALA C . 25514 1 746 . 1 1 70 70 ALA CA C 13 54.927 0.016 . . . . . A 65 ALA CA . 25514 1 747 . 1 1 70 70 ALA CB C 13 18.014 0.019 . . . . . A 65 ALA CB . 25514 1 748 . 1 1 70 70 ALA N N 15 122.304 0.012 . . . . . A 65 ALA N . 25514 1 749 . 1 1 71 71 ILE H H 1 7.409 0.013 . . . . . A 66 ILE H . 25514 1 750 . 1 1 71 71 ILE HA H 1 3.415 0.008 . . . . . A 66 ILE HA . 25514 1 751 . 1 1 71 71 ILE HB H 1 1.363 0.011 . . . . . A 66 ILE HB . 25514 1 752 . 1 1 71 71 ILE HG12 H 1 1.336 0.014 . . . . . A 66 ILE HG12 . 25514 1 753 . 1 1 71 71 ILE HG13 H 1 1.026 0.005 . . . . . A 66 ILE HG13 . 25514 1 754 . 1 1 71 71 ILE HG21 H 1 0.217 0.009 . . . . . A 66 ILE HG21 . 25514 1 755 . 1 1 71 71 ILE HG22 H 1 0.217 0.009 . . . . . A 66 ILE HG22 . 25514 1 756 . 1 1 71 71 ILE HG23 H 1 0.217 0.009 . . . . . A 66 ILE HG23 . 25514 1 757 . 1 1 71 71 ILE HD11 H 1 0.546 0.015 . . . . . A 66 ILE HD11 . 25514 1 758 . 1 1 71 71 ILE HD12 H 1 0.546 0.015 . . . . . A 66 ILE HD12 . 25514 1 759 . 1 1 71 71 ILE HD13 H 1 0.546 0.015 . . . . . A 66 ILE HD13 . 25514 1 760 . 1 1 71 71 ILE C C 13 176.810 0.001 . . . . . A 66 ILE C . 25514 1 761 . 1 1 71 71 ILE CA C 13 63.632 0.021 . . . . . A 66 ILE CA . 25514 1 762 . 1 1 71 71 ILE CB C 13 37.688 0.012 . . . . . A 66 ILE CB . 25514 1 763 . 1 1 71 71 ILE CG1 C 13 28.693 0.013 . . . . . A 66 ILE CG1 . 25514 1 764 . 1 1 71 71 ILE CG2 C 13 17.364 0.024 . . . . . A 66 ILE CG2 . 25514 1 765 . 1 1 71 71 ILE CD1 C 13 12.700 0.007 . . . . . A 66 ILE CD1 . 25514 1 766 . 1 1 71 71 ILE N N 15 116.608 0.010 . . . . . A 66 ILE N . 25514 1 767 . 1 1 72 72 LEU H H 1 7.642 0.013 . . . . . A 67 LEU H . 25514 1 768 . 1 1 72 72 LEU HA H 1 3.654 0.007 . . . . . A 67 LEU HA . 25514 1 769 . 1 1 72 72 LEU HB2 H 1 1.384 0.015 . . . . . A 67 LEU HB2 . 25514 1 770 . 1 1 72 72 LEU HB3 H 1 1.183 0.009 . . . . . A 67 LEU HB3 . 25514 1 771 . 1 1 72 72 LEU HG H 1 1.318 0.033 . . . . . A 67 LEU HG . 25514 1 772 . 1 1 72 72 LEU HD11 H 1 -0.099 0.013 . . . . . A 67 LEU HD11 . 25514 1 773 . 1 1 72 72 LEU HD12 H 1 -0.099 0.013 . . . . . A 67 LEU HD12 . 25514 1 774 . 1 1 72 72 LEU HD13 H 1 -0.099 0.013 . . . . . A 67 LEU HD13 . 25514 1 775 . 1 1 72 72 LEU HD21 H 1 0.184 0.007 . . . . . A 67 LEU HD21 . 25514 1 776 . 1 1 72 72 LEU HD22 H 1 0.184 0.007 . . . . . A 67 LEU HD22 . 25514 1 777 . 1 1 72 72 LEU HD23 H 1 0.184 0.007 . . . . . A 67 LEU HD23 . 25514 1 778 . 1 1 72 72 LEU C C 13 177.460 0.002 . . . . . A 67 LEU C . 25514 1 779 . 1 1 72 72 LEU CA C 13 56.522 0.047 . . . . . A 67 LEU CA . 25514 1 780 . 1 1 72 72 LEU CB C 13 41.923 0.024 . . . . . A 67 LEU CB . 25514 1 781 . 1 1 72 72 LEU CG C 13 25.859 0.013 . . . . . A 67 LEU CG . 25514 1 782 . 1 1 72 72 LEU CD1 C 13 24.539 0.021 . . . . . A 67 LEU CD1 . 25514 1 783 . 1 1 72 72 LEU CD2 C 13 21.775 0.014 . . . . . A 67 LEU CD2 . 25514 1 784 . 1 1 72 72 LEU N N 15 111.695 0.011 . . . . . A 67 LEU N . 25514 1 785 . 1 1 73 73 THR H H 1 6.992 0.009 . . . . . A 68 THR H . 25514 1 786 . 1 1 73 73 THR HA H 1 4.052 0.004 . . . . . A 68 THR HA . 25514 1 787 . 1 1 73 73 THR HB H 1 4.101 0.045 . . . . . A 68 THR HB . 25514 1 788 . 1 1 73 73 THR HG21 H 1 0.774 0.025 . . . . . A 68 THR HG21 . 25514 1 789 . 1 1 73 73 THR HG22 H 1 0.774 0.025 . . . . . A 68 THR HG22 . 25514 1 790 . 1 1 73 73 THR HG23 H 1 0.774 0.025 . . . . . A 68 THR HG23 . 25514 1 791 . 1 1 73 73 THR C C 13 173.087 0.001 . . . . . A 68 THR C . 25514 1 792 . 1 1 73 73 THR CA C 13 61.460 0.015 . . . . . A 68 THR CA . 25514 1 793 . 1 1 73 73 THR CB C 13 69.003 0.017 . . . . . A 68 THR CB . 25514 1 794 . 1 1 73 73 THR CG2 C 13 21.505 0.013 . . . . . A 68 THR CG2 . 25514 1 795 . 1 1 73 73 THR N N 15 103.350 0.006 . . . . . A 68 THR N . 25514 1 796 . 1 1 74 74 ASP H H 1 7.134 0.002 . . . . . A 69 ASP H . 25514 1 797 . 1 1 74 74 ASP HA H 1 4.691 0.012 . . . . . A 69 ASP HA . 25514 1 798 . 1 1 74 74 ASP HB2 H 1 3.030 0.008 . . . . . A 69 ASP HB2 . 25514 1 799 . 1 1 74 74 ASP HB3 H 1 2.419 0.003 . . . . . A 69 ASP HB3 . 25514 1 800 . 1 1 74 74 ASP C C 13 174.971 0.003 . . . . . A 69 ASP C . 25514 1 801 . 1 1 74 74 ASP CA C 13 52.764 0.022 . . . . . A 69 ASP CA . 25514 1 802 . 1 1 74 74 ASP CB C 13 42.661 0.019 . . . . . A 69 ASP CB . 25514 1 803 . 1 1 74 74 ASP N N 15 125.209 0.006 . . . . . A 69 ASP N . 25514 1 804 . 1 1 75 75 ALA H H 1 8.750 0.007 . . . . . A 70 ALA H . 25514 1 805 . 1 1 75 75 ALA HA H 1 3.890 0.014 . . . . . A 70 ALA HA . 25514 1 806 . 1 1 75 75 ALA HB1 H 1 1.385 0.005 . . . . . A 70 ALA HB1 . 25514 1 807 . 1 1 75 75 ALA HB2 H 1 1.385 0.005 . . . . . A 70 ALA HB2 . 25514 1 808 . 1 1 75 75 ALA HB3 H 1 1.385 0.005 . . . . . A 70 ALA HB3 . 25514 1 809 . 1 1 75 75 ALA C C 13 179.960 0.002 . . . . . A 70 ALA C . 25514 1 810 . 1 1 75 75 ALA CA C 13 55.809 0.026 . . . . . A 70 ALA CA . 25514 1 811 . 1 1 75 75 ALA CB C 13 18.483 0.067 . . . . . A 70 ALA CB . 25514 1 812 . 1 1 75 75 ALA N N 15 128.317 0.005 . . . . . A 70 ALA N . 25514 1 813 . 1 1 76 76 THR H H 1 7.955 0.023 . . . . . A 71 THR H . 25514 1 814 . 1 1 76 76 THR HA H 1 3.966 0.019 . . . . . A 71 THR HA . 25514 1 815 . 1 1 76 76 THR HB H 1 4.222 0.005 . . . . . A 71 THR HB . 25514 1 816 . 1 1 76 76 THR HG21 H 1 1.147 0.013 . . . . . A 71 THR HG21 . 25514 1 817 . 1 1 76 76 THR HG22 H 1 1.147 0.013 . . . . . A 71 THR HG22 . 25514 1 818 . 1 1 76 76 THR HG23 H 1 1.147 0.013 . . . . . A 71 THR HG23 . 25514 1 819 . 1 1 76 76 THR C C 13 177.142 0.004 . . . . . A 71 THR C . 25514 1 820 . 1 1 76 76 THR CA C 13 66.023 0.040 . . . . . A 71 THR CA . 25514 1 821 . 1 1 76 76 THR CB C 13 68.397 0.022 . . . . . A 71 THR CB . 25514 1 822 . 1 1 76 76 THR CG2 C 13 21.714 0.017 . . . . . A 71 THR CG2 . 25514 1 823 . 1 1 76 76 THR N N 15 113.220 0.011 . . . . . A 71 THR N . 25514 1 824 . 1 1 77 77 LYS H H 1 8.253 0.010 . . . . . A 72 LYS H . 25514 1 825 . 1 1 77 77 LYS HA H 1 3.855 0.019 . . . . . A 72 LYS HA . 25514 1 826 . 1 1 77 77 LYS HB2 H 1 2.150 0.015 . . . . . A 72 LYS HB2 . 25514 1 827 . 1 1 77 77 LYS HB3 H 1 1.603 0.017 . . . . . A 72 LYS HB3 . 25514 1 828 . 1 1 77 77 LYS HG2 H 1 1.506 0.019 . . . . . A 72 LYS HG2 . 25514 1 829 . 1 1 77 77 LYS HG3 H 1 1.178 0.010 . . . . . A 72 LYS HG3 . 25514 1 830 . 1 1 77 77 LYS HD2 H 1 1.511 0.024 . . . . . A 72 LYS HD2 . 25514 1 831 . 1 1 77 77 LYS HD3 H 1 1.510 0.019 . . . . . A 72 LYS HD3 . 25514 1 832 . 1 1 77 77 LYS HE2 H 1 2.852 0.014 . . . . . A 72 LYS HE2 . 25514 1 833 . 1 1 77 77 LYS HE3 H 1 2.852 0.014 . . . . . A 72 LYS HE3 . 25514 1 834 . 1 1 77 77 LYS C C 13 178.334 0.001 . . . . . A 72 LYS C . 25514 1 835 . 1 1 77 77 LYS CA C 13 59.919 0.015 . . . . . A 72 LYS CA . 25514 1 836 . 1 1 77 77 LYS CB C 13 32.946 0.044 . . . . . A 72 LYS CB . 25514 1 837 . 1 1 77 77 LYS CG C 13 26.483 0.035 . . . . . A 72 LYS CG . 25514 1 838 . 1 1 77 77 LYS CD C 13 29.718 0.015 . . . . . A 72 LYS CD . 25514 1 839 . 1 1 77 77 LYS CE C 13 42.109 0.000 . . . . . A 72 LYS CE . 25514 1 840 . 1 1 77 77 LYS N N 15 122.037 0.005 . . . . . A 72 LYS N . 25514 1 841 . 1 1 78 78 ARG H H 1 9.232 0.004 . . . . . A 73 ARG H . 25514 1 842 . 1 1 78 78 ARG HA H 1 3.639 0.014 . . . . . A 73 ARG HA . 25514 1 843 . 1 1 78 78 ARG HB2 H 1 1.614 0.021 . . . . . A 73 ARG HB2 . 25514 1 844 . 1 1 78 78 ARG HB3 H 1 1.612 0.018 . . . . . A 73 ARG HB3 . 25514 1 845 . 1 1 78 78 ARG HD2 H 1 3.412 0.002 . . . . . A 73 ARG HD2 . 25514 1 846 . 1 1 78 78 ARG HD3 H 1 3.028 0.016 . . . . . A 73 ARG HD3 . 25514 1 847 . 1 1 78 78 ARG C C 13 177.355 0.007 . . . . . A 73 ARG C . 25514 1 848 . 1 1 78 78 ARG CA C 13 60.655 0.014 . . . . . A 73 ARG CA . 25514 1 849 . 1 1 78 78 ARG CB C 13 28.808 0.026 . . . . . A 73 ARG CB . 25514 1 850 . 1 1 78 78 ARG CD C 13 43.633 0.027 . . . . . A 73 ARG CD . 25514 1 851 . 1 1 78 78 ARG N N 15 120.463 0.010 . . . . . A 73 ARG N . 25514 1 852 . 1 1 79 79 ASN H H 1 7.537 0.007 . . . . . A 74 ASN H . 25514 1 853 . 1 1 79 79 ASN HA H 1 4.420 0.003 . . . . . A 74 ASN HA . 25514 1 854 . 1 1 79 79 ASN HB2 H 1 2.894 0.017 . . . . . A 74 ASN HB2 . 25514 1 855 . 1 1 79 79 ASN HB3 H 1 2.810 0.034 . . . . . A 74 ASN HB3 . 25514 1 856 . 1 1 79 79 ASN HD21 H 1 7.726 0.014 . . . . . A 74 ASN HD21 . 25514 1 857 . 1 1 79 79 ASN HD22 H 1 6.866 0.006 . . . . . A 74 ASN HD22 . 25514 1 858 . 1 1 79 79 ASN C C 13 177.960 0.002 . . . . . A 74 ASN C . 25514 1 859 . 1 1 79 79 ASN CA C 13 56.604 0.067 . . . . . A 74 ASN CA . 25514 1 860 . 1 1 79 79 ASN CB C 13 38.661 0.053 . . . . . A 74 ASN CB . 25514 1 861 . 1 1 79 79 ASN N N 15 114.968 0.009 . . . . . A 74 ASN N . 25514 1 862 . 1 1 79 79 ASN ND2 N 15 112.817 0.009 . . . . . A 74 ASN ND2 . 25514 1 863 . 1 1 80 80 ILE H H 1 7.287 0.009 . . . . . A 75 ILE H . 25514 1 864 . 1 1 80 80 ILE HA H 1 3.660 0.011 . . . . . A 75 ILE HA . 25514 1 865 . 1 1 80 80 ILE HB H 1 1.896 0.018 . . . . . A 75 ILE HB . 25514 1 866 . 1 1 80 80 ILE HG12 H 1 1.097 0.004 . . . . . A 75 ILE HG12 . 25514 1 867 . 1 1 80 80 ILE HG13 H 1 1.106 0.026 . . . . . A 75 ILE HG13 . 25514 1 868 . 1 1 80 80 ILE HG21 H 1 0.844 0.017 . . . . . A 75 ILE HG21 . 25514 1 869 . 1 1 80 80 ILE HG22 H 1 0.844 0.017 . . . . . A 75 ILE HG22 . 25514 1 870 . 1 1 80 80 ILE HG23 H 1 0.844 0.017 . . . . . A 75 ILE HG23 . 25514 1 871 . 1 1 80 80 ILE HD11 H 1 0.822 0.022 . . . . . A 75 ILE HD11 . 25514 1 872 . 1 1 80 80 ILE HD12 H 1 0.822 0.022 . . . . . A 75 ILE HD12 . 25514 1 873 . 1 1 80 80 ILE HD13 H 1 0.822 0.022 . . . . . A 75 ILE HD13 . 25514 1 874 . 1 1 80 80 ILE C C 13 177.160 0.015 . . . . . A 75 ILE C . 25514 1 875 . 1 1 80 80 ILE CA C 13 65.134 0.046 . . . . . A 75 ILE CA . 25514 1 876 . 1 1 80 80 ILE CB C 13 38.671 0.047 . . . . . A 75 ILE CB . 25514 1 877 . 1 1 80 80 ILE CG1 C 13 28.840 0.020 . . . . . A 75 ILE CG1 . 25514 1 878 . 1 1 80 80 ILE CG2 C 13 17.241 0.012 . . . . . A 75 ILE CG2 . 25514 1 879 . 1 1 80 80 ILE CD1 C 13 13.618 0.015 . . . . . A 75 ILE CD1 . 25514 1 880 . 1 1 80 80 ILE N N 15 118.531 0.010 . . . . . A 75 ILE N . 25514 1 881 . 1 1 81 81 TYR H H 1 8.933 0.004 . . . . . A 76 TYR H . 25514 1 882 . 1 1 81 81 TYR HA H 1 3.885 0.017 . . . . . A 76 TYR HA . 25514 1 883 . 1 1 81 81 TYR HB2 H 1 2.851 0.008 . . . . . A 76 TYR HB2 . 25514 1 884 . 1 1 81 81 TYR HB3 H 1 2.851 0.008 . . . . . A 76 TYR HB3 . 25514 1 885 . 1 1 81 81 TYR C C 13 177.613 0.009 . . . . . A 76 TYR C . 25514 1 886 . 1 1 81 81 TYR CA C 13 61.717 0.046 . . . . . A 76 TYR CA . 25514 1 887 . 1 1 81 81 TYR CB C 13 39.310 0.008 . . . . . A 76 TYR CB . 25514 1 888 . 1 1 81 81 TYR N N 15 122.674 0.016 . . . . . A 76 TYR N . 25514 1 889 . 1 1 82 82 ASP H H 1 9.003 0.022 . . . . . A 77 ASP H . 25514 1 890 . 1 1 82 82 ASP HA H 1 4.420 0.003 . . . . . A 77 ASP HA . 25514 1 891 . 1 1 82 82 ASP HB2 H 1 2.593 0.035 . . . . . A 77 ASP HB2 . 25514 1 892 . 1 1 82 82 ASP HB3 H 1 2.593 0.035 . . . . . A 77 ASP HB3 . 25514 1 893 . 1 1 82 82 ASP C C 13 177.863 0.000 . . . . . A 77 ASP C . 25514 1 894 . 1 1 82 82 ASP CA C 13 56.621 0.062 . . . . . A 77 ASP CA . 25514 1 895 . 1 1 82 82 ASP CB C 13 39.726 0.009 . . . . . A 77 ASP CB . 25514 1 896 . 1 1 82 82 ASP N N 15 116.921 0.009 . . . . . A 77 ASP N . 25514 1 897 . 1 1 83 83 LYS H H 1 7.036 0.019 . . . . . A 78 LYS H . 25514 1 898 . 1 1 83 83 LYS HA H 1 3.933 0.018 . . . . . A 78 LYS HA . 25514 1 899 . 1 1 83 83 LYS HB2 H 1 1.205 0.009 . . . . . A 78 LYS HB2 . 25514 1 900 . 1 1 83 83 LYS HB3 H 1 0.759 0.017 . . . . . A 78 LYS HB3 . 25514 1 901 . 1 1 83 83 LYS HG2 H 1 0.919 0.018 . . . . . A 78 LYS HG2 . 25514 1 902 . 1 1 83 83 LYS HG3 H 1 0.544 0.009 . . . . . A 78 LYS HG3 . 25514 1 903 . 1 1 83 83 LYS HD2 H 1 1.332 0.016 . . . . . A 78 LYS HD2 . 25514 1 904 . 1 1 83 83 LYS HD3 H 1 1.332 0.016 . . . . . A 78 LYS HD3 . 25514 1 905 . 1 1 83 83 LYS HE2 H 1 2.737 0.019 . . . . . A 78 LYS HE2 . 25514 1 906 . 1 1 83 83 LYS HE3 H 1 2.737 0.019 . . . . . A 78 LYS HE3 . 25514 1 907 . 1 1 83 83 LYS C C 13 177.446 0.002 . . . . . A 78 LYS C . 25514 1 908 . 1 1 83 83 LYS CA C 13 58.137 0.013 . . . . . A 78 LYS CA . 25514 1 909 . 1 1 83 83 LYS CB C 13 33.982 0.024 . . . . . A 78 LYS CB . 25514 1 910 . 1 1 83 83 LYS CG C 13 24.830 0.014 . . . . . A 78 LYS CG . 25514 1 911 . 1 1 83 83 LYS CD C 13 29.066 0.054 . . . . . A 78 LYS CD . 25514 1 912 . 1 1 83 83 LYS CE C 13 41.949 0.016 . . . . . A 78 LYS CE . 25514 1 913 . 1 1 83 83 LYS N N 15 117.429 0.006 . . . . . A 78 LYS N . 25514 1 914 . 1 1 84 84 TYR H H 1 8.381 0.006 . . . . . A 79 TYR H . 25514 1 915 . 1 1 84 84 TYR HA H 1 4.659 0.029 . . . . . A 79 TYR HA . 25514 1 916 . 1 1 84 84 TYR HB2 H 1 2.852 0.003 . . . . . A 79 TYR HB2 . 25514 1 917 . 1 1 84 84 TYR HB3 H 1 2.852 0.003 . . . . . A 79 TYR HB3 . 25514 1 918 . 1 1 84 84 TYR C C 13 175.863 0.001 . . . . . A 79 TYR C . 25514 1 919 . 1 1 84 84 TYR CA C 13 56.617 0.022 . . . . . A 79 TYR CA . 25514 1 920 . 1 1 84 84 TYR CB C 13 42.109 0.000 . . . . . A 79 TYR CB . 25514 1 921 . 1 1 84 84 TYR N N 15 115.750 0.006 . . . . . A 79 TYR N . 25514 1 922 . 1 1 85 85 GLY H H 1 8.256 0.013 . . . . . A 80 GLY H . 25514 1 923 . 1 1 85 85 GLY HA2 H 1 3.758 0.004 . . . . . A 80 GLY HA2 . 25514 1 924 . 1 1 85 85 GLY HA3 H 1 3.097 0.010 . . . . . A 80 GLY HA3 . 25514 1 925 . 1 1 85 85 GLY C C 13 174.776 0.003 . . . . . A 80 GLY C . 25514 1 926 . 1 1 85 85 GLY CA C 13 45.309 0.035 . . . . . A 80 GLY CA . 25514 1 927 . 1 1 85 85 GLY N N 15 110.036 0.009 . . . . . A 80 GLY N . 25514 1 928 . 1 1 86 86 SER H H 1 9.624 0.004 . . . . . A 81 SER H . 25514 1 929 . 1 1 86 86 SER HA H 1 4.238 0.003 . . . . . A 81 SER HA . 25514 1 930 . 1 1 86 86 SER HB2 H 1 4.522 0.009 . . . . . A 81 SER HB2 . 25514 1 931 . 1 1 86 86 SER HB3 H 1 3.794 0.014 . . . . . A 81 SER HB3 . 25514 1 932 . 1 1 86 86 SER C C 13 178.239 0.000 . . . . . A 81 SER C . 25514 1 933 . 1 1 86 86 SER CA C 13 65.413 0.017 . . . . . A 81 SER CA . 25514 1 934 . 1 1 86 86 SER CB C 13 63.134 0.042 . . . . . A 81 SER CB . 25514 1 935 . 1 1 86 86 SER N N 15 123.218 0.009 . . . . . A 81 SER N . 25514 1 936 . 1 1 87 87 LEU H H 1 9.236 0.003 . . . . . A 82 LEU H . 25514 1 937 . 1 1 87 87 LEU HA H 1 4.237 0.003 . . . . . A 82 LEU HA . 25514 1 938 . 1 1 87 87 LEU HB2 H 1 1.903 0.022 . . . . . A 82 LEU HB2 . 25514 1 939 . 1 1 87 87 LEU HB3 H 1 1.418 0.016 . . . . . A 82 LEU HB3 . 25514 1 940 . 1 1 87 87 LEU HG H 1 1.698 0.011 . . . . . A 82 LEU HG . 25514 1 941 . 1 1 87 87 LEU HD11 H 1 1.001 0.011 . . . . . A 82 LEU HD11 . 25514 1 942 . 1 1 87 87 LEU HD12 H 1 1.001 0.011 . . . . . A 82 LEU HD12 . 25514 1 943 . 1 1 87 87 LEU HD13 H 1 1.001 0.011 . . . . . A 82 LEU HD13 . 25514 1 944 . 1 1 87 87 LEU HD21 H 1 1.038 0.016 . . . . . A 82 LEU HD21 . 25514 1 945 . 1 1 87 87 LEU HD22 H 1 1.038 0.016 . . . . . A 82 LEU HD22 . 25514 1 946 . 1 1 87 87 LEU HD23 H 1 1.038 0.016 . . . . . A 82 LEU HD23 . 25514 1 947 . 1 1 87 87 LEU C C 13 178.015 0.007 . . . . . A 82 LEU C . 25514 1 948 . 1 1 87 87 LEU CA C 13 58.128 0.029 . . . . . A 82 LEU CA . 25514 1 949 . 1 1 87 87 LEU CB C 13 41.623 0.028 . . . . . A 82 LEU CB . 25514 1 950 . 1 1 87 87 LEU CG C 13 27.723 0.025 . . . . . A 82 LEU CG . 25514 1 951 . 1 1 87 87 LEU CD1 C 13 23.279 0.039 . . . . . A 82 LEU CD1 . 25514 1 952 . 1 1 87 87 LEU CD2 C 13 26.117 0.018 . . . . . A 82 LEU CD2 . 25514 1 953 . 1 1 87 87 LEU N N 15 123.646 0.014 . . . . . A 82 LEU N . 25514 1 954 . 1 1 88 88 GLY H H 1 7.515 0.005 . . . . . A 83 GLY H . 25514 1 955 . 1 1 88 88 GLY HA2 H 1 3.635 0.024 . . . . . A 83 GLY HA2 . 25514 1 956 . 1 1 88 88 GLY HA3 H 1 3.550 0.022 . . . . . A 83 GLY HA3 . 25514 1 957 . 1 1 88 88 GLY C C 13 174.858 0.000 . . . . . A 83 GLY C . 25514 1 958 . 1 1 88 88 GLY CA C 13 47.774 0.038 . . . . . A 83 GLY CA . 25514 1 959 . 1 1 88 88 GLY N N 15 105.974 0.011 . . . . . A 83 GLY N . 25514 1 960 . 1 1 89 89 LEU H H 1 7.778 0.010 . . . . . A 84 LEU H . 25514 1 961 . 1 1 89 89 LEU HA H 1 4.069 0.012 . . . . . A 84 LEU HA . 25514 1 962 . 1 1 89 89 LEU HB2 H 1 2.033 0.007 . . . . . A 84 LEU HB2 . 25514 1 963 . 1 1 89 89 LEU HB3 H 1 1.623 0.027 . . . . . A 84 LEU HB3 . 25514 1 964 . 1 1 89 89 LEU HD11 H 1 0.903 0.025 . . . . . A 84 LEU HD11 . 25514 1 965 . 1 1 89 89 LEU HD12 H 1 0.903 0.025 . . . . . A 84 LEU HD12 . 25514 1 966 . 1 1 89 89 LEU HD13 H 1 0.903 0.025 . . . . . A 84 LEU HD13 . 25514 1 967 . 1 1 89 89 LEU HD21 H 1 0.902 0.034 . . . . . A 84 LEU HD21 . 25514 1 968 . 1 1 89 89 LEU HD22 H 1 0.902 0.034 . . . . . A 84 LEU HD22 . 25514 1 969 . 1 1 89 89 LEU HD23 H 1 0.902 0.034 . . . . . A 84 LEU HD23 . 25514 1 970 . 1 1 89 89 LEU C C 13 179.079 0.010 . . . . . A 84 LEU C . 25514 1 971 . 1 1 89 89 LEU CA C 13 57.585 0.015 . . . . . A 84 LEU CA . 25514 1 972 . 1 1 89 89 LEU CB C 13 41.471 0.027 . . . . . A 84 LEU CB . 25514 1 973 . 1 1 89 89 LEU CD1 C 13 27.129 0.016 . . . . . A 84 LEU CD1 . 25514 1 974 . 1 1 89 89 LEU CD2 C 13 22.596 0.086 . . . . . A 84 LEU CD2 . 25514 1 975 . 1 1 89 89 LEU N N 15 119.433 0.013 . . . . . A 84 LEU N . 25514 1 976 . 1 1 90 90 TYR H H 1 7.896 0.012 . . . . . A 85 TYR H . 25514 1 977 . 1 1 90 90 TYR HA H 1 4.232 0.003 . . . . . A 85 TYR HA . 25514 1 978 . 1 1 90 90 TYR HB2 H 1 3.219 0.008 . . . . . A 85 TYR HB2 . 25514 1 979 . 1 1 90 90 TYR HB3 H 1 3.100 0.002 . . . . . A 85 TYR HB3 . 25514 1 980 . 1 1 90 90 TYR HD1 H 1 7.026 0.031 . . . . . A 85 TYR HD1 . 25514 1 981 . 1 1 90 90 TYR HD2 H 1 7.026 0.031 . . . . . A 85 TYR HD2 . 25514 1 982 . 1 1 90 90 TYR HE1 H 1 6.652 0.014 . . . . . A 85 TYR HE1 . 25514 1 983 . 1 1 90 90 TYR HE2 H 1 6.652 0.014 . . . . . A 85 TYR HE2 . 25514 1 984 . 1 1 90 90 TYR C C 13 177.459 0.005 . . . . . A 85 TYR C . 25514 1 985 . 1 1 90 90 TYR CA C 13 61.132 0.018 . . . . . A 85 TYR CA . 25514 1 986 . 1 1 90 90 TYR CB C 13 38.557 0.026 . . . . . A 85 TYR CB . 25514 1 987 . 1 1 90 90 TYR CD1 C 13 133.171 0.027 . . . . . A 85 TYR CD1 . 25514 1 988 . 1 1 90 90 TYR CD2 C 13 133.171 0.027 . . . . . A 85 TYR CD2 . 25514 1 989 . 1 1 90 90 TYR CE1 C 13 117.874 0.032 . . . . . A 85 TYR CE1 . 25514 1 990 . 1 1 90 90 TYR CE2 C 13 117.874 0.032 . . . . . A 85 TYR CE2 . 25514 1 991 . 1 1 90 90 TYR N N 15 121.542 0.006 . . . . . A 85 TYR N . 25514 1 992 . 1 1 91 91 VAL H H 1 8.490 0.004 . . . . . A 86 VAL H . 25514 1 993 . 1 1 91 91 VAL HA H 1 3.227 0.004 . . . . . A 86 VAL HA . 25514 1 994 . 1 1 91 91 VAL HB H 1 2.036 0.018 . . . . . A 86 VAL HB . 25514 1 995 . 1 1 91 91 VAL HG11 H 1 0.695 0.018 . . . . . A 86 VAL HG11 . 25514 1 996 . 1 1 91 91 VAL HG12 H 1 0.695 0.018 . . . . . A 86 VAL HG12 . 25514 1 997 . 1 1 91 91 VAL HG13 H 1 0.695 0.018 . . . . . A 86 VAL HG13 . 25514 1 998 . 1 1 91 91 VAL HG21 H 1 0.614 0.016 . . . . . A 86 VAL HG21 . 25514 1 999 . 1 1 91 91 VAL HG22 H 1 0.614 0.016 . . . . . A 86 VAL HG22 . 25514 1 1000 . 1 1 91 91 VAL HG23 H 1 0.614 0.016 . . . . . A 86 VAL HG23 . 25514 1 1001 . 1 1 91 91 VAL C C 13 178.004 0.014 . . . . . A 86 VAL C . 25514 1 1002 . 1 1 91 91 VAL CA C 13 66.465 0.021 . . . . . A 86 VAL CA . 25514 1 1003 . 1 1 91 91 VAL CB C 13 31.405 0.039 . . . . . A 86 VAL CB . 25514 1 1004 . 1 1 91 91 VAL CG1 C 13 22.376 0.015 . . . . . A 86 VAL CG1 . 25514 1 1005 . 1 1 91 91 VAL CG2 C 13 21.943 0.017 . . . . . A 86 VAL CG2 . 25514 1 1006 . 1 1 91 91 VAL N N 15 120.172 0.017 . . . . . A 86 VAL N . 25514 1 1007 . 1 1 92 92 ALA H H 1 8.338 0.014 . . . . . A 87 ALA H . 25514 1 1008 . 1 1 92 92 ALA HA H 1 3.691 0.016 . . . . . A 87 ALA HA . 25514 1 1009 . 1 1 92 92 ALA HB1 H 1 1.381 0.005 . . . . . A 87 ALA HB1 . 25514 1 1010 . 1 1 92 92 ALA HB2 H 1 1.381 0.005 . . . . . A 87 ALA HB2 . 25514 1 1011 . 1 1 92 92 ALA HB3 H 1 1.381 0.005 . . . . . A 87 ALA HB3 . 25514 1 1012 . 1 1 92 92 ALA C C 13 179.885 0.004 . . . . . A 87 ALA C . 25514 1 1013 . 1 1 92 92 ALA CA C 13 54.528 0.012 . . . . . A 87 ALA CA . 25514 1 1014 . 1 1 92 92 ALA CB C 13 18.190 0.043 . . . . . A 87 ALA CB . 25514 1 1015 . 1 1 92 92 ALA N N 15 121.524 0.009 . . . . . A 87 ALA N . 25514 1 1016 . 1 1 93 93 GLU H H 1 7.794 0.018 . . . . . A 88 GLU H . 25514 1 1017 . 1 1 93 93 GLU HA H 1 3.859 0.019 . . . . . A 88 GLU HA . 25514 1 1018 . 1 1 93 93 GLU HB2 H 1 2.026 0.026 . . . . . A 88 GLU HB2 . 25514 1 1019 . 1 1 93 93 GLU HB3 H 1 1.894 0.038 . . . . . A 88 GLU HB3 . 25514 1 1020 . 1 1 93 93 GLU HG2 H 1 2.250 0.014 . . . . . A 88 GLU HG2 . 25514 1 1021 . 1 1 93 93 GLU HG3 H 1 2.060 0.016 . . . . . A 88 GLU HG3 . 25514 1 1022 . 1 1 93 93 GLU C C 13 178.059 0.001 . . . . . A 88 GLU C . 25514 1 1023 . 1 1 93 93 GLU CA C 13 58.750 0.016 . . . . . A 88 GLU CA . 25514 1 1024 . 1 1 93 93 GLU CB C 13 29.509 0.015 . . . . . A 88 GLU CB . 25514 1 1025 . 1 1 93 93 GLU CG C 13 36.098 0.020 . . . . . A 88 GLU CG . 25514 1 1026 . 1 1 93 93 GLU N N 15 117.850 0.005 . . . . . A 88 GLU N . 25514 1 1027 . 1 1 94 94 GLN H H 1 7.708 0.028 . . . . . A 89 GLN H . 25514 1 1028 . 1 1 94 94 GLN HA H 1 3.661 0.004 . . . . . A 89 GLN HA . 25514 1 1029 . 1 1 94 94 GLN HB2 H 1 1.016 0.015 . . . . . A 89 GLN HB2 . 25514 1 1030 . 1 1 94 94 GLN HB3 H 1 1.022 0.013 . . . . . A 89 GLN HB3 . 25514 1 1031 . 1 1 94 94 GLN HG2 H 1 1.511 0.013 . . . . . A 89 GLN HG2 . 25514 1 1032 . 1 1 94 94 GLN HG3 H 1 1.361 0.012 . . . . . A 89 GLN HG3 . 25514 1 1033 . 1 1 94 94 GLN HE21 H 1 6.530 0.048 . . . . . A 89 GLN HE21 . 25514 1 1034 . 1 1 94 94 GLN HE22 H 1 6.501 0.038 . . . . . A 89 GLN HE22 . 25514 1 1035 . 1 1 94 94 GLN C C 13 177.587 0.004 . . . . . A 89 GLN C . 25514 1 1036 . 1 1 94 94 GLN CA C 13 57.104 0.045 . . . . . A 89 GLN CA . 25514 1 1037 . 1 1 94 94 GLN CB C 13 28.684 0.010 . . . . . A 89 GLN CB . 25514 1 1038 . 1 1 94 94 GLN CG C 13 32.910 0.026 . . . . . A 89 GLN CG . 25514 1 1039 . 1 1 94 94 GLN N N 15 116.020 0.009 . . . . . A 89 GLN N . 25514 1 1040 . 1 1 94 94 GLN NE2 N 15 112.515 0.003 . . . . . A 89 GLN NE2 . 25514 1 1041 . 1 1 95 95 PHE H H 1 8.227 0.004 . . . . . A 90 PHE H . 25514 1 1042 . 1 1 95 95 PHE HA H 1 4.703 0.011 . . . . . A 90 PHE HA . 25514 1 1043 . 1 1 95 95 PHE HB2 H 1 3.263 0.009 . . . . . A 90 PHE HB2 . 25514 1 1044 . 1 1 95 95 PHE HB3 H 1 2.584 0.020 . . . . . A 90 PHE HB3 . 25514 1 1045 . 1 1 95 95 PHE C C 13 176.259 0.004 . . . . . A 90 PHE C . 25514 1 1046 . 1 1 95 95 PHE CA C 13 57.368 0.011 . . . . . A 90 PHE CA . 25514 1 1047 . 1 1 95 95 PHE CB C 13 40.165 0.025 . . . . . A 90 PHE CB . 25514 1 1048 . 1 1 95 95 PHE N N 15 114.406 0.009 . . . . . A 90 PHE N . 25514 1 1049 . 1 1 96 96 GLY H H 1 7.630 0.015 . . . . . A 91 GLY H . 25514 1 1050 . 1 1 96 96 GLY HA2 H 1 4.444 0.006 . . . . . A 91 GLY HA2 . 25514 1 1051 . 1 1 96 96 GLY HA3 H 1 3.761 0.023 . . . . . A 91 GLY HA3 . 25514 1 1052 . 1 1 96 96 GLY C C 13 175.285 0.005 . . . . . A 91 GLY C . 25514 1 1053 . 1 1 96 96 GLY CA C 13 45.021 0.034 . . . . . A 91 GLY CA . 25514 1 1054 . 1 1 96 96 GLY N N 15 111.190 0.008 . . . . . A 91 GLY N . 25514 1 1055 . 1 1 97 97 GLU H H 1 8.799 0.003 . . . . . A 92 GLU H . 25514 1 1056 . 1 1 97 97 GLU HA H 1 3.807 0.008 . . . . . A 92 GLU HA . 25514 1 1057 . 1 1 97 97 GLU HB2 H 1 1.962 0.038 . . . . . A 92 GLU HB2 . 25514 1 1058 . 1 1 97 97 GLU HB3 H 1 1.948 0.035 . . . . . A 92 GLU HB3 . 25514 1 1059 . 1 1 97 97 GLU HG2 H 1 2.193 0.015 . . . . . A 92 GLU HG2 . 25514 1 1060 . 1 1 97 97 GLU HG3 H 1 2.193 0.015 . . . . . A 92 GLU HG3 . 25514 1 1061 . 1 1 97 97 GLU C C 13 177.916 0.001 . . . . . A 92 GLU C . 25514 1 1062 . 1 1 97 97 GLU CA C 13 59.398 0.026 . . . . . A 92 GLU CA . 25514 1 1063 . 1 1 97 97 GLU CB C 13 29.534 0.022 . . . . . A 92 GLU CB . 25514 1 1064 . 1 1 97 97 GLU CG C 13 36.376 0.013 . . . . . A 92 GLU CG . 25514 1 1065 . 1 1 97 97 GLU N N 15 123.544 0.010 . . . . . A 92 GLU N . 25514 1 1066 . 1 1 98 98 GLU H H 1 9.413 0.005 . . . . . A 93 GLU H . 25514 1 1067 . 1 1 98 98 GLU HA H 1 4.185 0.006 . . . . . A 93 GLU HA . 25514 1 1068 . 1 1 98 98 GLU HB2 H 1 1.995 0.021 . . . . . A 93 GLU HB2 . 25514 1 1069 . 1 1 98 98 GLU HB3 H 1 1.962 0.016 . . . . . A 93 GLU HB3 . 25514 1 1070 . 1 1 98 98 GLU HG2 H 1 2.230 0.045 . . . . . A 93 GLU HG2 . 25514 1 1071 . 1 1 98 98 GLU HG3 H 1 2.186 0.003 . . . . . A 93 GLU HG3 . 25514 1 1072 . 1 1 98 98 GLU C C 13 176.779 0.012 . . . . . A 93 GLU C . 25514 1 1073 . 1 1 98 98 GLU CA C 13 57.821 0.015 . . . . . A 93 GLU CA . 25514 1 1074 . 1 1 98 98 GLU CB C 13 28.796 0.033 . . . . . A 93 GLU CB . 25514 1 1075 . 1 1 98 98 GLU CG C 13 35.846 0.034 . . . . . A 93 GLU CG . 25514 1 1076 . 1 1 98 98 GLU N N 15 118.412 0.011 . . . . . A 93 GLU N . 25514 1 1077 . 1 1 99 99 ASN H H 1 7.826 0.005 . . . . . A 94 ASN H . 25514 1 1078 . 1 1 99 99 ASN HA H 1 4.915 0.003 . . . . . A 94 ASN HA . 25514 1 1079 . 1 1 99 99 ASN HB2 H 1 2.834 0.012 . . . . . A 94 ASN HB2 . 25514 1 1080 . 1 1 99 99 ASN HB3 H 1 2.478 0.015 . . . . . A 94 ASN HB3 . 25514 1 1081 . 1 1 99 99 ASN HD21 H 1 7.809 0.008 . . . . . A 94 ASN HD21 . 25514 1 1082 . 1 1 99 99 ASN HD22 H 1 7.023 0.024 . . . . . A 94 ASN HD22 . 25514 1 1083 . 1 1 99 99 ASN C C 13 175.691 0.006 . . . . . A 94 ASN C . 25514 1 1084 . 1 1 99 99 ASN CA C 13 53.301 0.022 . . . . . A 94 ASN CA . 25514 1 1085 . 1 1 99 99 ASN CB C 13 39.786 0.025 . . . . . A 94 ASN CB . 25514 1 1086 . 1 1 99 99 ASN N N 15 116.594 0.009 . . . . . A 94 ASN N . 25514 1 1087 . 1 1 99 99 ASN ND2 N 15 115.099 0.006 . . . . . A 94 ASN ND2 . 25514 1 1088 . 1 1 100 100 VAL H H 1 7.375 0.008 . . . . . A 95 VAL H . 25514 1 1089 . 1 1 100 100 VAL HA H 1 3.681 0.004 . . . . . A 95 VAL HA . 25514 1 1090 . 1 1 100 100 VAL HB H 1 1.997 0.019 . . . . . A 95 VAL HB . 25514 1 1091 . 1 1 100 100 VAL HG11 H 1 0.992 0.006 . . . . . A 95 VAL HG11 . 25514 1 1092 . 1 1 100 100 VAL HG12 H 1 0.992 0.006 . . . . . A 95 VAL HG12 . 25514 1 1093 . 1 1 100 100 VAL HG13 H 1 0.992 0.006 . . . . . A 95 VAL HG13 . 25514 1 1094 . 1 1 100 100 VAL HG21 H 1 0.820 0.011 . . . . . A 95 VAL HG21 . 25514 1 1095 . 1 1 100 100 VAL HG22 H 1 0.820 0.011 . . . . . A 95 VAL HG22 . 25514 1 1096 . 1 1 100 100 VAL HG23 H 1 0.820 0.011 . . . . . A 95 VAL HG23 . 25514 1 1097 . 1 1 100 100 VAL C C 13 176.290 0.002 . . . . . A 95 VAL C . 25514 1 1098 . 1 1 100 100 VAL CA C 13 65.581 0.000 . . . . . A 95 VAL CA . 25514 1 1099 . 1 1 100 100 VAL CB C 13 32.012 0.035 . . . . . A 95 VAL CB . 25514 1 1100 . 1 1 100 100 VAL CG1 C 13 22.505 0.015 . . . . . A 95 VAL CG1 . 25514 1 1101 . 1 1 100 100 VAL CG2 C 13 21.642 0.028 . . . . . A 95 VAL CG2 . 25514 1 1102 . 1 1 100 100 VAL N N 15 120.021 0.008 . . . . . A 95 VAL N . 25514 1 1103 . 1 1 101 101 ASN H H 1 8.336 0.004 . . . . . A 96 ASN H . 25514 1 1104 . 1 1 101 101 ASN HA H 1 4.437 0.012 . . . . . A 96 ASN HA . 25514 1 1105 . 1 1 101 101 ASN HB2 H 1 2.798 0.017 . . . . . A 96 ASN HB2 . 25514 1 1106 . 1 1 101 101 ASN HB3 H 1 2.796 0.015 . . . . . A 96 ASN HB3 . 25514 1 1107 . 1 1 101 101 ASN HD21 H 1 7.620 0.024 . . . . . A 96 ASN HD21 . 25514 1 1108 . 1 1 101 101 ASN HD22 H 1 6.925 0.045 . . . . . A 96 ASN HD22 . 25514 1 1109 . 1 1 101 101 ASN C C 13 176.755 0.007 . . . . . A 96 ASN C . 25514 1 1110 . 1 1 101 101 ASN CA C 13 55.782 0.044 . . . . . A 96 ASN CA . 25514 1 1111 . 1 1 101 101 ASN CB C 13 38.094 0.053 . . . . . A 96 ASN CB . 25514 1 1112 . 1 1 101 101 ASN N N 15 116.386 0.012 . . . . . A 96 ASN N . 25514 1 1113 . 1 1 101 101 ASN ND2 N 15 113.548 0.011 . . . . . A 96 ASN ND2 . 25514 1 1114 . 1 1 102 102 THR H H 1 7.561 0.014 . . . . . A 97 THR H . 25514 1 1115 . 1 1 102 102 THR HA H 1 3.978 0.002 . . . . . A 97 THR HA . 25514 1 1116 . 1 1 102 102 THR HB H 1 4.022 0.021 . . . . . A 97 THR HB . 25514 1 1117 . 1 1 102 102 THR HG21 H 1 0.991 0.003 . . . . . A 97 THR HG21 . 25514 1 1118 . 1 1 102 102 THR HG22 H 1 0.991 0.003 . . . . . A 97 THR HG22 . 25514 1 1119 . 1 1 102 102 THR HG23 H 1 0.991 0.003 . . . . . A 97 THR HG23 . 25514 1 1120 . 1 1 102 102 THR C C 13 174.623 0.002 . . . . . A 97 THR C . 25514 1 1121 . 1 1 102 102 THR CA C 13 63.526 0.027 . . . . . A 97 THR CA . 25514 1 1122 . 1 1 102 102 THR CB C 13 69.072 0.024 . . . . . A 97 THR CB . 25514 1 1123 . 1 1 102 102 THR CG2 C 13 21.798 0.037 . . . . . A 97 THR CG2 . 25514 1 1124 . 1 1 102 102 THR N N 15 111.167 0.005 . . . . . A 97 THR N . 25514 1 1125 . 1 1 103 103 TYR H H 1 7.493 0.023 . . . . . A 98 TYR H . 25514 1 1126 . 1 1 103 103 TYR HA H 1 3.959 0.007 . . . . . A 98 TYR HA . 25514 1 1127 . 1 1 103 103 TYR HB2 H 1 2.578 0.013 . . . . . A 98 TYR HB2 . 25514 1 1128 . 1 1 103 103 TYR HB3 H 1 2.547 0.008 . . . . . A 98 TYR HB3 . 25514 1 1129 . 1 1 103 103 TYR C C 13 175.446 0.003 . . . . . A 98 TYR C . 25514 1 1130 . 1 1 103 103 TYR CA C 13 59.747 0.005 . . . . . A 98 TYR CA . 25514 1 1131 . 1 1 103 103 TYR CB C 13 39.033 0.024 . . . . . A 98 TYR CB . 25514 1 1132 . 1 1 103 103 TYR N N 15 120.595 0.008 . . . . . A 98 TYR N . 25514 1 1133 . 1 1 104 104 PHE H H 1 7.391 0.019 . . . . . A 99 PHE H . 25514 1 1134 . 1 1 104 104 PHE HA H 1 4.467 0.014 . . . . . A 99 PHE HA . 25514 1 1135 . 1 1 104 104 PHE HB2 H 1 3.250 0.009 . . . . . A 99 PHE HB2 . 25514 1 1136 . 1 1 104 104 PHE HB3 H 1 2.568 0.007 . . . . . A 99 PHE HB3 . 25514 1 1137 . 1 1 104 104 PHE C C 13 174.617 0.004 . . . . . A 99 PHE C . 25514 1 1138 . 1 1 104 104 PHE CA C 13 58.158 0.025 . . . . . A 99 PHE CA . 25514 1 1139 . 1 1 104 104 PHE CB C 13 40.378 0.033 . . . . . A 99 PHE CB . 25514 1 1140 . 1 1 104 104 PHE N N 15 117.597 0.007 . . . . . A 99 PHE N . 25514 1 1141 . 1 1 105 105 VAL H H 1 7.324 0.011 . . . . . A 100 VAL H . 25514 1 1142 . 1 1 105 105 VAL HA H 1 3.972 0.001 . . . . . A 100 VAL HA . 25514 1 1143 . 1 1 105 105 VAL HB H 1 2.025 0.001 . . . . . A 100 VAL HB . 25514 1 1144 . 1 1 105 105 VAL HG11 H 1 0.831 0.004 . . . . . A 100 VAL HG11 . 25514 1 1145 . 1 1 105 105 VAL HG12 H 1 0.831 0.004 . . . . . A 100 VAL HG12 . 25514 1 1146 . 1 1 105 105 VAL HG13 H 1 0.831 0.004 . . . . . A 100 VAL HG13 . 25514 1 1147 . 1 1 105 105 VAL HG21 H 1 0.845 0.006 . . . . . A 100 VAL HG21 . 25514 1 1148 . 1 1 105 105 VAL HG22 H 1 0.845 0.006 . . . . . A 100 VAL HG22 . 25514 1 1149 . 1 1 105 105 VAL HG23 H 1 0.845 0.006 . . . . . A 100 VAL HG23 . 25514 1 1150 . 1 1 105 105 VAL C C 13 180.959 0.000 . . . . . A 100 VAL C . 25514 1 1151 . 1 1 105 105 VAL CA C 13 63.897 0.033 . . . . . A 100 VAL CA . 25514 1 1152 . 1 1 105 105 VAL CB C 13 32.901 0.011 . . . . . A 100 VAL CB . 25514 1 1153 . 1 1 105 105 VAL CG1 C 13 20.327 0.016 . . . . . A 100 VAL CG1 . 25514 1 1154 . 1 1 105 105 VAL CG2 C 13 21.539 0.013 . . . . . A 100 VAL CG2 . 25514 1 1155 . 1 1 105 105 VAL N N 15 123.860 0.003 . . . . . A 100 VAL N . 25514 1 stop_ save_