data_52752 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52752 _Entry.Title ; MazF(E24A) in complex with SamF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-13 _Entry.Accession_date 2024-12-13 _Entry.Last_release_date 2024-12-13 _Entry.Original_release_date 2024-12-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Chemical shift assignment of MazF(E24A) bound to a dodecamer peptide with the sequence SHLFWAQFEDEY. The assignments are only for the protein as the peptide was isotopically unlabeled. ; _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 Luis Pizzolato-Cezar . . . 0009-0005-4010-1011 52752 2 'M. Teresa' Machini . . . 0000-0001-5772-004X 52752 3 Roberto Salinas . . . 0000-0003-1032-7683 52752 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Sao Paulo - USP' . 52752 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52752 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 434 52752 '15N chemical shifts' 106 52752 '1H chemical shifts' 668 52752 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-11-18 . original BMRB . 52752 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52752 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41081386 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Development of a Potent and Functional In Vivo Peptide Competitive Inhibitor for the Toxin MazF ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 68 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _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 21665 _Citation.Page_last 21682 _Citation.Year 2025 _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 Luis Pizzolato-Cezar L. R. . . 52752 1 2 Phelipe Vitale P. M. . . 52752 1 3 Cleber Liria C. W. . . 52752 1 4 Mario Pineda . . . . 52752 1 5 Caroline Lacerda C. D. . . 52752 1 6 Sandro Marana S. R. . . 52752 1 7 Andrey Nascimento . . . . 52752 1 8 Rogerio Sassonia R. C. . . 52752 1 9 German Sgro G. G. . . 52752 1 10 Roberto Salinas R. K. . . 52752 1 11 'M Teresa' Machini M. T. . . 52752 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52752 _Assembly.ID 1 _Assembly.Name MazF(E24A)-SamF _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 27341.5 _Assembly.Enzyme_commission_number 3.1.27 _Assembly.Details 'The protein MazF(E24A) is a homodimer bound to two molecules of the peptide SamF.' _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 'MazF(E24A), chain 1' 1 $entity_1 . . yes native no no . . . 52752 1 2 'MazF(E24A), chain 2' 1 $entity_1 . . yes native no no . . . 52752 1 3 'SamF, chain 1' 2 $entity_2 . . no native no no . . . 52752 1 4 'SamF, chain 2' 2 $entity_2 . . no native no no . . . 52752 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52752 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVSRYVPDMGDLIWVDFDPT KGSAQAGHRPAVVLSPFMYN NKTGMCLCVPCTTQSKGYPF EVVLSGQERDGVALADQVKS IAWRARGATKKGTVAPEELQ LIKAKINVLIG ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 111 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation E24A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'MazF(24A) is a homodimer' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI P0AE70 . MAZF_ECOLI . . . . . . . . . . . . . . 52752 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Endoribonuclease toxin' 52752 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52752 1 2 . VAL . 52752 1 3 . SER . 52752 1 4 . ARG . 52752 1 5 . TYR . 52752 1 6 . VAL . 52752 1 7 . PRO . 52752 1 8 . ASP . 52752 1 9 . MET . 52752 1 10 . GLY . 52752 1 11 . ASP . 52752 1 12 . LEU . 52752 1 13 . ILE . 52752 1 14 . TRP . 52752 1 15 . VAL . 52752 1 16 . ASP . 52752 1 17 . PHE . 52752 1 18 . ASP . 52752 1 19 . PRO . 52752 1 20 . THR . 52752 1 21 . LYS . 52752 1 22 . GLY . 52752 1 23 . SER . 52752 1 24 . ALA . 52752 1 25 . GLN . 52752 1 26 . ALA . 52752 1 27 . GLY . 52752 1 28 . HIS . 52752 1 29 . ARG . 52752 1 30 . PRO . 52752 1 31 . ALA . 52752 1 32 . VAL . 52752 1 33 . VAL . 52752 1 34 . LEU . 52752 1 35 . SER . 52752 1 36 . PRO . 52752 1 37 . PHE . 52752 1 38 . MET . 52752 1 39 . TYR . 52752 1 40 . ASN . 52752 1 41 . ASN . 52752 1 42 . LYS . 52752 1 43 . THR . 52752 1 44 . GLY . 52752 1 45 . MET . 52752 1 46 . CYS . 52752 1 47 . LEU . 52752 1 48 . CYS . 52752 1 49 . VAL . 52752 1 50 . PRO . 52752 1 51 . CYS . 52752 1 52 . THR . 52752 1 53 . THR . 52752 1 54 . GLN . 52752 1 55 . SER . 52752 1 56 . LYS . 52752 1 57 . GLY . 52752 1 58 . TYR . 52752 1 59 . PRO . 52752 1 60 . PHE . 52752 1 61 . GLU . 52752 1 62 . VAL . 52752 1 63 . VAL . 52752 1 64 . LEU . 52752 1 65 . SER . 52752 1 66 . GLY . 52752 1 67 . GLN . 52752 1 68 . GLU . 52752 1 69 . ARG . 52752 1 70 . ASP . 52752 1 71 . GLY . 52752 1 72 . VAL . 52752 1 73 . ALA . 52752 1 74 . LEU . 52752 1 75 . ALA . 52752 1 76 . ASP . 52752 1 77 . GLN . 52752 1 78 . VAL . 52752 1 79 . LYS . 52752 1 80 . SER . 52752 1 81 . ILE . 52752 1 82 . ALA . 52752 1 83 . TRP . 52752 1 84 . ARG . 52752 1 85 . ALA . 52752 1 86 . ARG . 52752 1 87 . GLY . 52752 1 88 . ALA . 52752 1 89 . THR . 52752 1 90 . LYS . 52752 1 91 . LYS . 52752 1 92 . GLY . 52752 1 93 . THR . 52752 1 94 . VAL . 52752 1 95 . ALA . 52752 1 96 . PRO . 52752 1 97 . GLU . 52752 1 98 . GLU . 52752 1 99 . LEU . 52752 1 100 . GLN . 52752 1 101 . LEU . 52752 1 102 . ILE . 52752 1 103 . LYS . 52752 1 104 . ALA . 52752 1 105 . LYS . 52752 1 106 . ILE . 52752 1 107 . ASN . 52752 1 108 . VAL . 52752 1 109 . LEU . 52752 1 110 . ILE . 52752 1 111 . GLY . 52752 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 52752 1 . VAL 2 2 52752 1 . SER 3 3 52752 1 . ARG 4 4 52752 1 . TYR 5 5 52752 1 . VAL 6 6 52752 1 . PRO 7 7 52752 1 . ASP 8 8 52752 1 . MET 9 9 52752 1 . GLY 10 10 52752 1 . ASP 11 11 52752 1 . LEU 12 12 52752 1 . ILE 13 13 52752 1 . TRP 14 14 52752 1 . VAL 15 15 52752 1 . ASP 16 16 52752 1 . PHE 17 17 52752 1 . ASP 18 18 52752 1 . PRO 19 19 52752 1 . THR 20 20 52752 1 . LYS 21 21 52752 1 . GLY 22 22 52752 1 . SER 23 23 52752 1 . ALA 24 24 52752 1 . GLN 25 25 52752 1 . ALA 26 26 52752 1 . GLY 27 27 52752 1 . HIS 28 28 52752 1 . ARG 29 29 52752 1 . PRO 30 30 52752 1 . ALA 31 31 52752 1 . VAL 32 32 52752 1 . VAL 33 33 52752 1 . LEU 34 34 52752 1 . SER 35 35 52752 1 . PRO 36 36 52752 1 . PHE 37 37 52752 1 . MET 38 38 52752 1 . TYR 39 39 52752 1 . ASN 40 40 52752 1 . ASN 41 41 52752 1 . LYS 42 42 52752 1 . THR 43 43 52752 1 . GLY 44 44 52752 1 . MET 45 45 52752 1 . CYS 46 46 52752 1 . LEU 47 47 52752 1 . CYS 48 48 52752 1 . VAL 49 49 52752 1 . PRO 50 50 52752 1 . CYS 51 51 52752 1 . THR 52 52 52752 1 . THR 53 53 52752 1 . GLN 54 54 52752 1 . SER 55 55 52752 1 . LYS 56 56 52752 1 . GLY 57 57 52752 1 . TYR 58 58 52752 1 . PRO 59 59 52752 1 . PHE 60 60 52752 1 . GLU 61 61 52752 1 . VAL 62 62 52752 1 . VAL 63 63 52752 1 . LEU 64 64 52752 1 . SER 65 65 52752 1 . GLY 66 66 52752 1 . GLN 67 67 52752 1 . GLU 68 68 52752 1 . ARG 69 69 52752 1 . ASP 70 70 52752 1 . GLY 71 71 52752 1 . VAL 72 72 52752 1 . ALA 73 73 52752 1 . LEU 74 74 52752 1 . ALA 75 75 52752 1 . ASP 76 76 52752 1 . GLN 77 77 52752 1 . VAL 78 78 52752 1 . LYS 79 79 52752 1 . SER 80 80 52752 1 . ILE 81 81 52752 1 . ALA 82 82 52752 1 . TRP 83 83 52752 1 . ARG 84 84 52752 1 . ALA 85 85 52752 1 . ARG 86 86 52752 1 . GLY 87 87 52752 1 . ALA 88 88 52752 1 . THR 89 89 52752 1 . LYS 90 90 52752 1 . LYS 91 91 52752 1 . GLY 92 92 52752 1 . THR 93 93 52752 1 . VAL 94 94 52752 1 . ALA 95 95 52752 1 . PRO 96 96 52752 1 . GLU 97 97 52752 1 . GLU 98 98 52752 1 . LEU 99 99 52752 1 . GLN 100 100 52752 1 . LEU 101 101 52752 1 . ILE 102 102 52752 1 . LYS 103 103 52752 1 . ALA 104 104 52752 1 . LYS 105 105 52752 1 . ILE 106 106 52752 1 . ASN 107 107 52752 1 . VAL 108 108 52752 1 . LEU 109 109 52752 1 . ILE 110 110 52752 1 . GLY 111 111 52752 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52752 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XSHLFWAQFDEYFX ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The peptide, named SamF (small antitoxin of MazF), is amidated and acetylated at the C- and N-terminus, respectively.' _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 . ACE . 52752 2 2 . SER . 52752 2 3 . HIS . 52752 2 4 . LEU . 52752 2 5 . PHE . 52752 2 6 . TRP . 52752 2 7 . ALA . 52752 2 8 . GLN . 52752 2 9 . PHE . 52752 2 10 . ASP . 52752 2 11 . GLU . 52752 2 12 . TYR . 52752 2 13 . PHE . 52752 2 14 . NH2 . 52752 2 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 . ACE 1 1 52752 2 . SER 2 2 52752 2 . HIS 3 3 52752 2 . LEU 4 4 52752 2 . PHE 5 5 52752 2 . TRP 6 6 52752 2 . ALA 7 7 52752 2 . GLN 8 8 52752 2 . PHE 9 9 52752 2 . ASP 10 10 52752 2 . GLU 11 11 52752 2 . TYR 12 12 52752 2 . PHE 13 13 52752 2 . NH2 14 14 52752 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52752 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52752 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52752 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' RIL . plasmid . . pETDuet-1 . . . 52752 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 52752 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 52752 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 52752 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 52752 ACE CC=O SMILES_CANONICAL CACTVS 3.341 52752 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52752 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 52752 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 52752 ACE O=CC SMILES ACDLabs 10.04 52752 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 52752 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52752 ACE 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 C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 52752 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 52752 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 52752 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 52752 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 52752 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 52752 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 52752 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 52752 ACE 2 . SING C CH3 N N 2 . 52752 ACE 3 . SING C H N N 3 . 52752 ACE 4 . SING CH3 H1 N N 4 . 52752 ACE 5 . SING CH3 H2 N N 5 . 52752 ACE 6 . SING CH3 H3 N N 6 . 52752 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 52752 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 52752 NH2 N SMILES ACDLabs 10.04 52752 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52752 NH2 [NH2] SMILES CACTVS 3.341 52752 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52752 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 52752 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52752 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 52752 NH2 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 52752 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52752 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52752 NH2 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 HN1 N N 1 . 52752 NH2 2 . SING N HN2 N N 2 . 52752 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52752 _Sample.ID 1 _Sample.Name MazF(E24A)-SamF _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '20 mM NaHPO4 pH 7.0, 100 mM NaCl, 0.5 mM EDTA, 4 mM DTT and 5 % D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MazF(E24A) '[U-100% 15N] [U-100% 13C]' . . 1 $entity_1 . . 1 . . mM . . . . 52752 1 2 SamF 'natural abundance' . . 2 $entity_2 . . 2 . . mM . . . . 52752 1 3 NaHPO4 'natural abundance' . . . . . . 20 . . mM . . . . 52752 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52752 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 52752 1 6 DTT 'natural abundance' . . . . . . 4 . . mM . . . . 52752 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 52752 _Sample_condition_list.ID 1 _Sample_condition_list.Name standard _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' 0.1 . M 52752 1 pH 7 . pH 52752 1 pressure 1 . atm 52752 1 temperature 308 . K 52752 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52752 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52752 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52752 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52752 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52752 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AIII 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52752 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 2 '3D CBCA(CO)NH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 3 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 4 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 5 '3D HNCACB' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 6 '3D HBHANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 7 '3D HN(CO)CA' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 8 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 9 '3D HCCH-TOCSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 10 '3D C(CO)NH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52752 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52752 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name MazFe24a-SamF _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 TMS protons . . . . ppm 0 internal direct 1 . . . . . 52752 1 H 1 TMS protons . . . . ppm 0 internal direct 1 . . . . . 52752 1 N 15 TMS protons . . . . ppm 0 internal direct 1 . . . . . 52752 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52752 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name MazFe24a-SamF _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52752 1 2 '3D CBCA(CO)NH' . . . 52752 1 3 '3D HNCO' . . . 52752 1 4 '3D HNCA' . . . 52752 1 5 '3D HNCACB' . . . 52752 1 6 '3D HBHANH' . . . 52752 1 7 '3D HN(CO)CA' . . . 52752 1 8 '3D CCH-TOCSY' . . . 52752 1 9 '3D HCCH-TOCSY' . . . 52752 1 10 '3D C(CO)NH' . . . 52752 1 11 '2D 1H-13C HSQC aromatic' . . . 52752 1 12 '2D 1H-13C HSQC' . . . 52752 1 13 '3D 1H-15N NOESY' . . . 52752 1 14 '3D 1H-13C NOESY' . . . 52752 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52752 1 2 $software_2 . . 52752 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ARG HA H 1 4.436 0.005 . . . . . . . 4 R HA . 52752 1 2 . 1 . 1 4 4 ARG HB2 H 1 1.968 0.006 . . . . . . . 4 R HB2 . 52752 1 3 . 1 . 1 4 4 ARG HB3 H 1 1.802 0.005 . . . . . . . 4 R HB3 . 52752 1 4 . 1 . 1 4 4 ARG HG2 H 1 1.680 0.004 . . . . . . . 4 R HG . 52752 1 5 . 1 . 1 4 4 ARG HG3 H 1 1.680 0.004 . . . . . . . 4 R HG . 52752 1 6 . 1 . 1 4 4 ARG HD2 H 1 3.240 0.005 . . . . . . . 4 R HD2 . 52752 1 7 . 1 . 1 4 4 ARG C C 13 175.649 0.016 . . . . . . . 4 R C . 52752 1 8 . 1 . 1 4 4 ARG CA C 13 55.789 0.072 . . . . . . . 4 R CA . 52752 1 9 . 1 . 1 4 4 ARG CB C 13 30.816 0.031 . . . . . . . 4 R CB . 52752 1 10 . 1 . 1 4 4 ARG CG C 13 27.149 0.044 . . . . . . . 4 R CG . 52752 1 11 . 1 . 1 4 4 ARG CD C 13 43.311 0.020 . . . . . . . 4 R CD . 52752 1 12 . 1 . 1 5 5 TYR H H 1 8.166 0.004 . . . . . . . 5 Y H . 52752 1 13 . 1 . 1 5 5 TYR HA H 1 4.481 0.008 . . . . . . . 5 Y HA . 52752 1 14 . 1 . 1 5 5 TYR HB2 H 1 3.184 0.011 . . . . . . . 5 Y HB2 . 52752 1 15 . 1 . 1 5 5 TYR HB3 H 1 2.664 0.008 . . . . . . . 5 Y HB3 . 52752 1 16 . 1 . 1 5 5 TYR HD2 H 1 6.944 0.006 . . . . . . . 5 Y HD2 . 52752 1 17 . 1 . 1 5 5 TYR HE2 H 1 6.324 0.005 . . . . . . . 5 Y HE2 . 52752 1 18 . 1 . 1 5 5 TYR C C 13 173.878 0.006 . . . . . . . 5 Y C . 52752 1 19 . 1 . 1 5 5 TYR CA C 13 58.190 0.158 . . . . . . . 5 Y CA . 52752 1 20 . 1 . 1 5 5 TYR CB C 13 38.715 0.132 . . . . . . . 5 Y CB . 52752 1 21 . 1 . 1 5 5 TYR CD2 C 13 130.327 0.135 . . . . . . . 5 Y CD2 . 52752 1 22 . 1 . 1 5 5 TYR CE2 C 13 115.284 0.080 . . . . . . . 5 Y CE2 . 52752 1 23 . 1 . 1 5 5 TYR N N 15 122.781 0.044 . . . . . . . 5 Y N . 52752 1 24 . 1 . 1 6 6 VAL H H 1 7.155 0.003 . . . . . . . 6 V H . 52752 1 25 . 1 . 1 6 6 VAL HA H 1 3.233 0.006 . . . . . . . 6 V HA . 52752 1 26 . 1 . 1 6 6 VAL HB H 1 1.593 0.003 . . . . . . . 6 V HB . 52752 1 27 . 1 . 1 6 6 VAL HG11 H 1 0.798 0.004 . . . . . . . 6 V HG1# . 52752 1 28 . 1 . 1 6 6 VAL HG12 H 1 0.798 0.004 . . . . . . . 6 V HG1# . 52752 1 29 . 1 . 1 6 6 VAL HG13 H 1 0.798 0.004 . . . . . . . 6 V HG1# . 52752 1 30 . 1 . 1 6 6 VAL HG21 H 1 0.082 0.005 . . . . . . . 6 V HG2# . 52752 1 31 . 1 . 1 6 6 VAL HG22 H 1 0.082 0.005 . . . . . . . 6 V HG2# . 52752 1 32 . 1 . 1 6 6 VAL HG23 H 1 0.082 0.005 . . . . . . . 6 V HG2# . 52752 1 33 . 1 . 1 6 6 VAL C C 13 171.563 0.000 . . . . . . . 6 V C . 52752 1 34 . 1 . 1 6 6 VAL CA C 13 57.463 0.022 . . . . . . . 6 V CA . 52752 1 35 . 1 . 1 6 6 VAL CB C 13 34.798 0.094 . . . . . . . 6 V CB . 52752 1 36 . 1 . 1 6 6 VAL CG1 C 13 20.289 0.055 . . . . . . . 6 V CG1 . 52752 1 37 . 1 . 1 6 6 VAL CG2 C 13 19.381 0.086 . . . . . . . 6 V CG2 . 52752 1 38 . 1 . 1 6 6 VAL N N 15 130.302 0.040 . . . . . . . 6 V N . 52752 1 39 . 1 . 1 7 7 PRO HA H 1 3.944 0.013 . . . . . . . 7 P HA . 52752 1 40 . 1 . 1 7 7 PRO HB2 H 1 1.911 0.006 . . . . . . . 7 P HB2 . 52752 1 41 . 1 . 1 7 7 PRO HB3 H 1 1.081 0.008 . . . . . . . 7 P HB3 . 52752 1 42 . 1 . 1 7 7 PRO HG2 H 1 0.817 0.004 . . . . . . . 7 P HG2 . 52752 1 43 . 1 . 1 7 7 PRO HG3 H 1 0.542 0.008 . . . . . . . 7 P HG3 . 52752 1 44 . 1 . 1 7 7 PRO HD2 H 1 0.849 0.000 . . . . . . . 7 P HD2 . 52752 1 45 . 1 . 1 7 7 PRO HD3 H 1 1.450 0.000 . . . . . . . 7 P HD3 . 52752 1 46 . 1 . 1 7 7 PRO C C 13 174.473 0.006 . . . . . . . 7 P C . 52752 1 47 . 1 . 1 7 7 PRO CA C 13 62.213 0.125 . . . . . . . 7 P CA . 52752 1 48 . 1 . 1 7 7 PRO CB C 13 32.774 0.073 . . . . . . . 7 P CB . 52752 1 49 . 1 . 1 7 7 PRO CG C 13 25.831 0.104 . . . . . . . 7 P CG . 52752 1 50 . 1 . 1 7 7 PRO CD C 13 48.332 0.055 . . . . . . . 7 P CD . 52752 1 51 . 1 . 1 8 8 ASP H H 1 8.024 0.008 . . . . . . . 8 D H . 52752 1 52 . 1 . 1 8 8 ASP HA H 1 4.833 0.012 . . . . . . . 8 D HA . 52752 1 53 . 1 . 1 8 8 ASP HB2 H 1 2.698 0.004 . . . . . . . 8 D HB2 . 52752 1 54 . 1 . 1 8 8 ASP HB3 H 1 2.536 0.004 . . . . . . . 8 D HB3 . 52752 1 55 . 1 . 1 8 8 ASP C C 13 174.601 0.000 . . . . . . . 8 D C . 52752 1 56 . 1 . 1 8 8 ASP CA C 13 50.258 0.154 . . . . . . . 8 D CA . 52752 1 57 . 1 . 1 8 8 ASP CB C 13 44.651 0.111 . . . . . . . 8 D CB . 52752 1 58 . 1 . 1 8 8 ASP N N 15 121.291 0.053 . . . . . . . 8 D N . 52752 1 59 . 1 . 1 9 9 MET H H 1 8.503 0.005 . . . . . . . 9 M H . 52752 1 60 . 1 . 1 9 9 MET HA H 1 3.604 0.006 . . . . . . . 9 M HA . 52752 1 61 . 1 . 1 9 9 MET HB2 H 1 1.747 0.029 . . . . . . . 9 M HB2 . 52752 1 62 . 1 . 1 9 9 MET HB3 H 1 1.680 0.005 . . . . . . . 9 M HB3 . 52752 1 63 . 1 . 1 9 9 MET HG2 H 1 2.281 0.023 . . . . . . . 9 M HG2 . 52752 1 64 . 1 . 1 9 9 MET HG3 H 1 2.235 0.011 . . . . . . . 9 M HG3 . 52752 1 65 . 1 . 1 9 9 MET C C 13 177.103 0.032 . . . . . . . 9 M C . 52752 1 66 . 1 . 1 9 9 MET CA C 13 56.991 0.064 . . . . . . . 9 M CA . 52752 1 67 . 1 . 1 9 9 MET CB C 13 32.933 0.326 . . . . . . . 9 M CB . 52752 1 68 . 1 . 1 9 9 MET CG C 13 30.397 0.100 . . . . . . . 9 M CG . 52752 1 69 . 1 . 1 9 9 MET N N 15 121.776 0.068 . . . . . . . 9 M N . 52752 1 70 . 1 . 1 10 10 GLY H H 1 9.352 0.004 . . . . . . . 10 G H . 52752 1 71 . 1 . 1 10 10 GLY HA2 H 1 4.499 0.002 . . . . . . . 10 G HA2 . 52752 1 72 . 1 . 1 10 10 GLY HA3 H 1 3.243 0.007 . . . . . . . 10 G HA3 . 52752 1 73 . 1 . 1 10 10 GLY C C 13 172.638 0.047 . . . . . . . 10 G C . 52752 1 74 . 1 . 1 10 10 GLY CA C 13 45.318 0.149 . . . . . . . 10 G CA . 52752 1 75 . 1 . 1 10 10 GLY N N 15 115.217 0.044 . . . . . . . 10 G N . 52752 1 76 . 1 . 1 11 11 ASP H H 1 8.075 0.005 . . . . . . . 11 D H . 52752 1 77 . 1 . 1 11 11 ASP HA H 1 4.762 0.006 . . . . . . . 11 D HA . 52752 1 78 . 1 . 1 11 11 ASP HB2 H 1 2.777 0.000 . . . . . . . 11 D HB2 . 52752 1 79 . 1 . 1 11 11 ASP HB3 H 1 2.443 0.012 . . . . . . . 11 D HB3 . 52752 1 80 . 1 . 1 11 11 ASP C C 13 174.246 0.016 . . . . . . . 11 D C . 52752 1 81 . 1 . 1 11 11 ASP CA C 13 55.451 0.142 . . . . . . . 11 D CA . 52752 1 82 . 1 . 1 11 11 ASP CB C 13 40.319 0.153 . . . . . . . 11 D CB . 52752 1 83 . 1 . 1 11 11 ASP N N 15 120.125 0.037 . . . . . . . 11 D N . 52752 1 84 . 1 . 1 12 12 LEU H H 1 8.408 0.006 . . . . . . . 12 L H . 52752 1 85 . 1 . 1 12 12 LEU HA H 1 5.130 0.006 . . . . . . . 12 L HA . 52752 1 86 . 1 . 1 12 12 LEU HB2 H 1 1.100 0.000 . . . . . . . 12 L HB2 . 52752 1 87 . 1 . 1 12 12 LEU HB3 H 1 0.971 0.005 . . . . . . . 12 L HB3 . 52752 1 88 . 1 . 1 12 12 LEU HG H 1 1.238 0.000 . . . . . . . 12 L HG . 52752 1 89 . 1 . 1 12 12 LEU HD21 H 1 0.615 0.001 . . . . . . . 12 L HD2 . 52752 1 90 . 1 . 1 12 12 LEU HD22 H 1 0.615 0.001 . . . . . . . 12 L HD2 . 52752 1 91 . 1 . 1 12 12 LEU HD23 H 1 0.615 0.001 . . . . . . . 12 L HD2 . 52752 1 92 . 1 . 1 12 12 LEU C C 13 176.660 0.046 . . . . . . . 12 L C . 52752 1 93 . 1 . 1 12 12 LEU CA C 13 53.397 0.116 . . . . . . . 12 L CA . 52752 1 94 . 1 . 1 12 12 LEU CB C 13 44.332 0.108 . . . . . . . 12 L CB . 52752 1 95 . 1 . 1 12 12 LEU CG C 13 27.503 0.042 . . . . . . . 12 L CG . 52752 1 96 . 1 . 1 12 12 LEU CD1 C 13 25.468 0.004 . . . . . . . 12 L CD1 . 52752 1 97 . 1 . 1 12 12 LEU N N 15 123.411 0.052 . . . . . . . 12 L N . 52752 1 98 . 1 . 1 13 13 ILE H H 1 9.335 0.006 . . . . . . . 13 I H . 52752 1 99 . 1 . 1 13 13 ILE HA H 1 5.327 0.006 . . . . . . . 13 I HA . 52752 1 100 . 1 . 1 13 13 ILE HB H 1 1.724 0.011 . . . . . . . 13 I HB . 52752 1 101 . 1 . 1 13 13 ILE HG13 H 1 1.400 0.000 . . . . . . . 13 I HG13 . 52752 1 102 . 1 . 1 13 13 ILE HG21 H 1 0.914 0.006 . . . . . . . 13 I HG2 . 52752 1 103 . 1 . 1 13 13 ILE HG22 H 1 0.914 0.006 . . . . . . . 13 I HG2 . 52752 1 104 . 1 . 1 13 13 ILE HG23 H 1 0.914 0.006 . . . . . . . 13 I HG2 . 52752 1 105 . 1 . 1 13 13 ILE HD11 H 1 0.560 0.000 . . . . . . . 13 I HD1 . 52752 1 106 . 1 . 1 13 13 ILE HD12 H 1 0.560 0.000 . . . . . . . 13 I HD1 . 52752 1 107 . 1 . 1 13 13 ILE HD13 H 1 0.560 0.000 . . . . . . . 13 I HD1 . 52752 1 108 . 1 . 1 13 13 ILE C C 13 174.688 0.008 . . . . . . . 13 I C . 52752 1 109 . 1 . 1 13 13 ILE CA C 13 58.728 0.071 . . . . . . . 13 I CA . 52752 1 110 . 1 . 1 13 13 ILE CB C 13 42.042 0.109 . . . . . . . 13 I CB . 52752 1 111 . 1 . 1 13 13 ILE CG1 C 13 24.638 0.065 . . . . . . . 13 I CG1 . 52752 1 112 . 1 . 1 13 13 ILE CG2 C 13 19.325 0.130 . . . . . . . 13 I CG2 . 52752 1 113 . 1 . 1 13 13 ILE CD1 C 13 13.644 0.003 . . . . . . . 13 I CD1 . 52752 1 114 . 1 . 1 13 13 ILE N N 15 118.132 0.084 . . . . . . . 13 I N . 52752 1 115 . 1 . 1 14 14 TRP H H 1 8.846 0.008 . . . . . . . 14 W H . 52752 1 116 . 1 . 1 14 14 TRP HA H 1 5.188 0.012 . . . . . . . 14 W HA . 52752 1 117 . 1 . 1 14 14 TRP HB2 H 1 3.016 0.001 . . . . . . . 14 W HB2 . 52752 1 118 . 1 . 1 14 14 TRP HB3 H 1 2.879 0.008 . . . . . . . 14 W HB3 . 52752 1 119 . 1 . 1 14 14 TRP HD1 H 1 6.862 0.000 . . . . . . . 14 W HD1 . 52752 1 120 . 1 . 1 14 14 TRP HE1 H 1 10.238 0.012 . . . . . . . 14 W HE1 . 52752 1 121 . 1 . 1 14 14 TRP HZ2 H 1 7.320 0.008 . . . . . . . 14 W HZ2 . 52752 1 122 . 1 . 1 14 14 TRP HZ3 H 1 6.786 0.007 . . . . . . . 14 W HZ3 . 52752 1 123 . 1 . 1 14 14 TRP HH2 H 1 7.083 0.003 . . . . . . . 14 W HH2 . 52752 1 124 . 1 . 1 14 14 TRP C C 13 176.180 0.030 . . . . . . . 14 W C . 52752 1 125 . 1 . 1 14 14 TRP CA C 13 55.644 0.129 . . . . . . . 14 W CA . 52752 1 126 . 1 . 1 14 14 TRP CB C 13 30.999 0.197 . . . . . . . 14 W CB . 52752 1 127 . 1 . 1 14 14 TRP CD1 C 13 128.768 0.000 . . . . . . . 14 W CD1 . 52752 1 128 . 1 . 1 14 14 TRP CZ2 C 13 111.876 0.097 . . . . . . . 14 W CZ2 . 52752 1 129 . 1 . 1 14 14 TRP CZ3 C 13 119.017 0.000 . . . . . . . 14 W CZ3 . 52752 1 130 . 1 . 1 14 14 TRP CH2 C 13 121.948 0.170 . . . . . . . 14 W CH2 . 52752 1 131 . 1 . 1 14 14 TRP N N 15 120.581 0.045 . . . . . . . 14 W N . 52752 1 132 . 1 . 1 14 14 TRP NE1 N 15 128.685 0.000 . . . . . . . 14 W NE1 . 52752 1 133 . 1 . 1 15 15 VAL H H 1 8.584 0.004 . . . . . . . 15 V H . 52752 1 134 . 1 . 1 15 15 VAL HA H 1 4.555 0.032 . . . . . . . 15 V HA . 52752 1 135 . 1 . 1 15 15 VAL HB H 1 1.971 0.008 . . . . . . . 15 V HB . 52752 1 136 . 1 . 1 15 15 VAL HG11 H 1 0.853 0.000 . . . . . . . 15 V HG1# . 52752 1 137 . 1 . 1 15 15 VAL HG12 H 1 0.853 0.000 . . . . . . . 15 V HG1# . 52752 1 138 . 1 . 1 15 15 VAL HG13 H 1 0.853 0.000 . . . . . . . 15 V HG1# . 52752 1 139 . 1 . 1 15 15 VAL HG21 H 1 0.806 0.006 . . . . . . . 15 V HG2# . 52752 1 140 . 1 . 1 15 15 VAL HG22 H 1 0.806 0.006 . . . . . . . 15 V HG2# . 52752 1 141 . 1 . 1 15 15 VAL HG23 H 1 0.806 0.006 . . . . . . . 15 V HG2# . 52752 1 142 . 1 . 1 15 15 VAL C C 13 174.054 0.009 . . . . . . . 15 V C . 52752 1 143 . 1 . 1 15 15 VAL CA C 13 60.518 0.151 . . . . . . . 15 V CA . 52752 1 144 . 1 . 1 15 15 VAL CB C 13 34.815 0.070 . . . . . . . 15 V CB . 52752 1 145 . 1 . 1 15 15 VAL CG1 C 13 20.982 0.093 . . . . . . . 15 V CG1 . 52752 1 146 . 1 . 1 15 15 VAL N N 15 120.418 0.082 . . . . . . . 15 V N . 52752 1 147 . 1 . 1 16 16 ASP H H 1 8.238 0.009 . . . . . . . 16 D H . 52752 1 148 . 1 . 1 16 16 ASP HA H 1 4.355 0.004 . . . . . . . 16 D HA . 52752 1 149 . 1 . 1 16 16 ASP HB2 H 1 2.682 0.002 . . . . . . . 16 D HB2 . 52752 1 150 . 1 . 1 16 16 ASP HB3 H 1 2.515 0.000 . . . . . . . 16 D HB3 . 52752 1 151 . 1 . 1 16 16 ASP C C 13 175.372 0.122 . . . . . . . 16 D C . 52752 1 152 . 1 . 1 16 16 ASP CA C 13 55.004 0.165 . . . . . . . 16 D CA . 52752 1 153 . 1 . 1 16 16 ASP CB C 13 40.058 0.100 . . . . . . . 16 D CB . 52752 1 154 . 1 . 1 16 16 ASP N N 15 121.959 0.090 . . . . . . . 16 D N . 52752 1 155 . 1 . 1 17 17 PHE H H 1 7.919 0.005 . . . . . . . 17 F H . 52752 1 156 . 1 . 1 17 17 PHE HA H 1 4.335 0.010 . . . . . . . 17 F HA . 52752 1 157 . 1 . 1 17 17 PHE HB2 H 1 2.894 0.000 . . . . . . . 17 F HB2 . 52752 1 158 . 1 . 1 17 17 PHE HB3 H 1 2.805 0.008 . . . . . . . 17 F HB3 . 52752 1 159 . 1 . 1 17 17 PHE HD2 H 1 6.970 0.000 . . . . . . . 17 F HD2 . 52752 1 160 . 1 . 1 17 17 PHE C C 13 174.431 0.034 . . . . . . . 17 F C . 52752 1 161 . 1 . 1 17 17 PHE CA C 13 58.105 0.118 . . . . . . . 17 F CA . 52752 1 162 . 1 . 1 17 17 PHE CB C 13 40.754 0.119 . . . . . . . 17 F CB . 52752 1 163 . 1 . 1 17 17 PHE CD2 C 13 129.764 0.000 . . . . . . . 17 F CD2 . 52752 1 164 . 1 . 1 17 17 PHE N N 15 121.815 0.067 . . . . . . . 17 F N . 52752 1 165 . 1 . 1 18 18 ASP H H 1 8.202 0.007 . . . . . . . 18 D H . 52752 1 166 . 1 . 1 18 18 ASP HA H 1 4.791 0.004 . . . . . . . 18 D HA . 52752 1 167 . 1 . 1 18 18 ASP HB2 H 1 2.684 0.006 . . . . . . . 18 D HB2 . 52752 1 168 . 1 . 1 18 18 ASP HB3 H 1 2.450 0.005 . . . . . . . 18 D HB3 . 52752 1 169 . 1 . 1 18 18 ASP C C 13 175.861 0.000 . . . . . . . 18 D C . 52752 1 170 . 1 . 1 18 18 ASP CA C 13 50.972 0.033 . . . . . . . 18 D CA . 52752 1 171 . 1 . 1 18 18 ASP CB C 13 41.641 0.093 . . . . . . . 18 D CB . 52752 1 172 . 1 . 1 18 18 ASP N N 15 122.732 0.093 . . . . . . . 18 D N . 52752 1 173 . 1 . 1 19 19 PRO HA H 1 4.302 0.005 . . . . . . . 19 P HA . 52752 1 174 . 1 . 1 19 19 PRO HB2 H 1 2.175 0.005 . . . . . . . 19 P HB2 . 52752 1 175 . 1 . 1 19 19 PRO HB3 H 1 1.936 0.012 . . . . . . . 19 P HB3 . 52752 1 176 . 1 . 1 19 19 PRO HG2 H 1 1.861 0.002 . . . . . . . 19 P HG . 52752 1 177 . 1 . 1 19 19 PRO HG3 H 1 1.861 0.002 . . . . . . . 19 P HG . 52752 1 178 . 1 . 1 19 19 PRO HD2 H 1 3.717 0.000 . . . . . . . 19 P HD2 . 52752 1 179 . 1 . 1 19 19 PRO HD3 H 1 3.468 0.000 . . . . . . . 19 P HD3 . 52752 1 180 . 1 . 1 19 19 PRO C C 13 177.706 0.002 . . . . . . . 19 P C . 52752 1 181 . 1 . 1 19 19 PRO CA C 13 63.752 0.079 . . . . . . . 19 P CA . 52752 1 182 . 1 . 1 19 19 PRO CB C 13 31.973 0.075 . . . . . . . 19 P CB . 52752 1 183 . 1 . 1 19 19 PRO CG C 13 26.755 0.081 . . . . . . . 19 P CG . 52752 1 184 . 1 . 1 19 19 PRO CD C 13 50.692 0.088 . . . . . . . 19 P CD . 52752 1 185 . 1 . 1 20 20 THR H H 1 8.165 0.003 . . . . . . . 20 T H . 52752 1 186 . 1 . 1 20 20 THR HA H 1 4.205 0.010 . . . . . . . 20 T HA . 52752 1 187 . 1 . 1 20 20 THR HB H 1 4.171 0.001 . . . . . . . 20 T HB . 52752 1 188 . 1 . 1 20 20 THR HG21 H 1 1.161 0.004 . . . . . . . 20 T HG . 52752 1 189 . 1 . 1 20 20 THR HG22 H 1 1.161 0.004 . . . . . . . 20 T HG . 52752 1 190 . 1 . 1 20 20 THR HG23 H 1 1.161 0.004 . . . . . . . 20 T HG . 52752 1 191 . 1 . 1 20 20 THR C C 13 175.200 0.024 . . . . . . . 20 T C . 52752 1 192 . 1 . 1 20 20 THR CA C 13 62.912 0.150 . . . . . . . 20 T CA . 52752 1 193 . 1 . 1 20 20 THR CB C 13 69.559 0.071 . . . . . . . 20 T CB . 52752 1 194 . 1 . 1 20 20 THR CG2 C 13 21.645 0.034 . . . . . . . 20 T CG2 . 52752 1 195 . 1 . 1 20 20 THR N N 15 111.995 0.044 . . . . . . . 20 T N . 52752 1 196 . 1 . 1 21 21 LYS H H 1 7.698 0.006 . . . . . . . 21 K H . 52752 1 197 . 1 . 1 21 21 LYS HA H 1 4.234 0.004 . . . . . . . 21 K HA . 52752 1 198 . 1 . 1 21 21 LYS HB2 H 1 1.805 0.010 . . . . . . . 21 K HB2 . 52752 1 199 . 1 . 1 21 21 LYS HB3 H 1 1.680 0.009 . . . . . . . 21 K HB3 . 52752 1 200 . 1 . 1 21 21 LYS HG2 H 1 1.337 0.016 . . . . . . . 21 K HG2 . 52752 1 201 . 1 . 1 21 21 LYS HG3 H 1 1.257 0.004 . . . . . . . 21 K HG3 . 52752 1 202 . 1 . 1 21 21 LYS HD2 H 1 1.579 0.008 . . . . . . . 21 K HD . 52752 1 203 . 1 . 1 21 21 LYS HD3 H 1 1.579 0.008 . . . . . . . 21 K HD . 52752 1 204 . 1 . 1 21 21 LYS HE2 H 1 2.909 0.007 . . . . . . . 21 K HE . 52752 1 205 . 1 . 1 21 21 LYS HE3 H 1 2.909 0.007 . . . . . . . 21 K HE . 52752 1 206 . 1 . 1 21 21 LYS C C 13 176.968 0.000 . . . . . . . 21 K C . 52752 1 207 . 1 . 1 21 21 LYS CA C 13 56.387 0.124 . . . . . . . 21 K CA . 52752 1 208 . 1 . 1 21 21 LYS CB C 13 32.681 0.138 . . . . . . . 21 K CB . 52752 1 209 . 1 . 1 21 21 LYS CG C 13 24.823 0.049 . . . . . . . 21 K CG . 52752 1 210 . 1 . 1 21 21 LYS CD C 13 28.924 0.089 . . . . . . . 21 K CD . 52752 1 211 . 1 . 1 21 21 LYS CE C 13 42.196 0.013 . . . . . . . 21 K CE . 52752 1 212 . 1 . 1 21 21 LYS N N 15 121.481 0.050 . . . . . . . 21 K N . 52752 1 213 . 1 . 1 22 22 GLY H H 1 8.040 0.010 . . . . . . . 22 G H . 52752 1 214 . 1 . 1 22 22 GLY N N 15 108.814 0.059 . . . . . . . 22 G N . 52752 1 215 . 1 . 1 23 23 SER HA H 1 4.379 0.000 . . . . . . . 23 S HA . 52752 1 216 . 1 . 1 23 23 SER HB2 H 1 3.836 0.000 . . . . . . . 23 S HB2 . 52752 1 217 . 1 . 1 24 24 ALA H H 1 8.316 0.008 . . . . . . . 24 A H . 52752 1 218 . 1 . 1 24 24 ALA HA H 1 4.237 0.003 . . . . . . . 24 A HA . 52752 1 219 . 1 . 1 24 24 ALA HB1 H 1 1.326 0.002 . . . . . . . 24 A HB2 . 52752 1 220 . 1 . 1 24 24 ALA HB2 H 1 1.326 0.002 . . . . . . . 24 A HB2 . 52752 1 221 . 1 . 1 24 24 ALA HB3 H 1 1.326 0.002 . . . . . . . 24 A HB2 . 52752 1 222 . 1 . 1 24 24 ALA C C 13 177.605 0.000 . . . . . . . 24 A C . 52752 1 223 . 1 . 1 24 24 ALA CA C 13 52.885 0.037 . . . . . . . 24 A CA . 52752 1 224 . 1 . 1 24 24 ALA CB C 13 18.658 0.090 . . . . . . . 24 A CB . 52752 1 225 . 1 . 1 24 24 ALA N N 15 125.557 0.018 . . . . . . . 24 A N . 52752 1 226 . 1 . 1 25 25 GLN H H 1 8.044 0.010 . . . . . . . 25 Q H . 52752 1 227 . 1 . 1 25 25 GLN HA H 1 4.164 0.007 . . . . . . . 25 Q HA . 52752 1 228 . 1 . 1 25 25 GLN HB2 H 1 1.997 0.005 . . . . . . . 25 Q HB2 . 52752 1 229 . 1 . 1 25 25 GLN HB3 H 1 1.854 0.005 . . . . . . . 25 Q HB3 . 52752 1 230 . 1 . 1 25 25 GLN HG2 H 1 2.187 0.003 . . . . . . . 25 Q HG2 . 52752 1 231 . 1 . 1 25 25 GLN HE21 H 1 7.408 0.000 . . . . . . . 25 Q HE1 . 52752 1 232 . 1 . 1 25 25 GLN HE22 H 1 6.724 0.000 . . . . . . . 25 Q HE2 . 52752 1 233 . 1 . 1 25 25 GLN CA C 13 55.877 0.086 . . . . . . . 25 Q CA . 52752 1 234 . 1 . 1 25 25 GLN CB C 13 29.107 0.234 . . . . . . . 25 Q CB . 52752 1 235 . 1 . 1 25 25 GLN CG C 13 33.809 0.013 . . . . . . . 25 Q CG . 52752 1 236 . 1 . 1 25 25 GLN N N 15 117.971 0.092 . . . . . . . 25 Q N . 52752 1 237 . 1 . 1 25 25 GLN NE2 N 15 112.482 0.000 . . . . . . . 25 Q NE2 . 52752 1 238 . 1 . 1 26 26 ALA H H 1 8.019 0.007 . . . . . . . 26 A H . 52752 1 239 . 1 . 1 26 26 ALA HA H 1 4.243 0.004 . . . . . . . 26 A HA . 52752 1 240 . 1 . 1 26 26 ALA HB1 H 1 1.320 0.008 . . . . . . . 26 A HB2 . 52752 1 241 . 1 . 1 26 26 ALA HB2 H 1 1.320 0.008 . . . . . . . 26 A HB2 . 52752 1 242 . 1 . 1 26 26 ALA HB3 H 1 1.320 0.008 . . . . . . . 26 A HB2 . 52752 1 243 . 1 . 1 26 26 ALA C C 13 177.908 0.004 . . . . . . . 26 A C . 52752 1 244 . 1 . 1 26 26 ALA CA C 13 52.815 0.076 . . . . . . . 26 A CA . 52752 1 245 . 1 . 1 26 26 ALA CB C 13 19.366 0.172 . . . . . . . 26 A CB . 52752 1 246 . 1 . 1 26 26 ALA N N 15 123.594 0.057 . . . . . . . 26 A N . 52752 1 247 . 1 . 1 27 27 GLY H H 1 8.185 0.009 . . . . . . . 27 G H . 52752 1 248 . 1 . 1 27 27 GLY HA2 H 1 3.850 0.003 . . . . . . . 27 G HA2 . 52752 1 249 . 1 . 1 27 27 GLY C C 13 173.660 0.029 . . . . . . . 27 G C . 52752 1 250 . 1 . 1 27 27 GLY CA C 13 45.264 0.084 . . . . . . . 27 G CA . 52752 1 251 . 1 . 1 27 27 GLY N N 15 107.805 0.046 . . . . . . . 27 G N . 52752 1 252 . 1 . 1 28 28 HIS H H 1 7.784 0.004 . . . . . . . 28 H H . 52752 1 253 . 1 . 1 28 28 HIS HA H 1 4.613 0.002 . . . . . . . 28 H HA . 52752 1 254 . 1 . 1 28 28 HIS HB2 H 1 2.573 0.002 . . . . . . . 28 H HB2 . 52752 1 255 . 1 . 1 28 28 HIS HD2 H 1 6.246 0.000 . . . . . . . 28 H HD2 . 52752 1 256 . 1 . 1 28 28 HIS HE1 H 1 7.565 0.007 . . . . . . . 28 H HE1 . 52752 1 257 . 1 . 1 28 28 HIS C C 13 174.746 0.011 . . . . . . . 28 H C . 52752 1 258 . 1 . 1 28 28 HIS CA C 13 56.466 0.136 . . . . . . . 28 H CA . 52752 1 259 . 1 . 1 28 28 HIS CB C 13 31.183 0.129 . . . . . . . 28 H CB . 52752 1 260 . 1 . 1 28 28 HIS CD2 C 13 116.828 0.000 . . . . . . . 28 H CD2 . 52752 1 261 . 1 . 1 28 28 HIS CE1 C 13 135.573 0.036 . . . . . . . 28 H CE1 . 52752 1 262 . 1 . 1 28 28 HIS N N 15 119.271 0.065 . . . . . . . 28 H N . 52752 1 263 . 1 . 1 29 29 ARG H H 1 8.515 0.004 . . . . . . . 29 R H . 52752 1 264 . 1 . 1 29 29 ARG HA H 1 4.688 0.002 . . . . . . . 29 R HA . 52752 1 265 . 1 . 1 29 29 ARG HB2 H 1 1.854 0.007 . . . . . . . 29 R HB2 . 52752 1 266 . 1 . 1 29 29 ARG HB3 H 1 1.656 0.008 . . . . . . . 29 R HB3 . 52752 1 267 . 1 . 1 29 29 ARG HG2 H 1 1.562 0.010 . . . . . . . 29 R HG . 52752 1 268 . 1 . 1 29 29 ARG HG3 H 1 1.562 0.010 . . . . . . . 29 R HG . 52752 1 269 . 1 . 1 29 29 ARG HD2 H 1 3.111 0.000 . . . . . . . 29 R HD2 . 52752 1 270 . 1 . 1 29 29 ARG HD3 H 1 3.033 0.001 . . . . . . . 29 R HD3 . 52752 1 271 . 1 . 1 29 29 ARG C C 13 173.289 0.000 . . . . . . . 29 R C . 52752 1 272 . 1 . 1 29 29 ARG CA C 13 53.210 0.094 . . . . . . . 29 R CA . 52752 1 273 . 1 . 1 29 29 ARG CB C 13 31.296 0.051 . . . . . . . 29 R CB . 52752 1 274 . 1 . 1 29 29 ARG CG C 13 26.318 0.027 . . . . . . . 29 R CG . 52752 1 275 . 1 . 1 29 29 ARG CD C 13 43.367 0.026 . . . . . . . 29 R CD . 52752 1 276 . 1 . 1 29 29 ARG N N 15 121.487 0.039 . . . . . . . 29 R N . 52752 1 277 . 1 . 1 30 30 PRO HA H 1 5.394 0.008 . . . . . . . 30 P HA . 52752 1 278 . 1 . 1 30 30 PRO HB2 H 1 1.637 0.011 . . . . . . . 30 P HB . 52752 1 279 . 1 . 1 30 30 PRO HB3 H 1 1.637 0.011 . . . . . . . 30 P HB . 52752 1 280 . 1 . 1 30 30 PRO HG2 H 1 1.676 0.005 . . . . . . . 30 P HG . 52752 1 281 . 1 . 1 30 30 PRO HG3 H 1 1.676 0.005 . . . . . . . 30 P HG . 52752 1 282 . 1 . 1 30 30 PRO C C 13 175.977 0.002 . . . . . . . 30 P C . 52752 1 283 . 1 . 1 30 30 PRO CA C 13 61.505 0.082 . . . . . . . 30 P CA . 52752 1 284 . 1 . 1 30 30 PRO CB C 13 31.873 0.255 . . . . . . . 30 P CB . 52752 1 285 . 1 . 1 30 30 PRO CG C 13 27.111 0.083 . . . . . . . 30 P CG . 52752 1 286 . 1 . 1 30 30 PRO CD C 13 50.418 0.042 . . . . . . . 30 P CD . 52752 1 287 . 1 . 1 31 31 ALA H H 1 9.070 0.006 . . . . . . . 31 A H . 52752 1 288 . 1 . 1 31 31 ALA HA H 1 5.150 0.002 . . . . . . . 31 A HA . 52752 1 289 . 1 . 1 31 31 ALA HB1 H 1 1.103 0.006 . . . . . . . 31 A HB# . 52752 1 290 . 1 . 1 31 31 ALA HB2 H 1 1.103 0.006 . . . . . . . 31 A HB# . 52752 1 291 . 1 . 1 31 31 ALA HB3 H 1 1.103 0.006 . . . . . . . 31 A HB# . 52752 1 292 . 1 . 1 31 31 ALA C C 13 175.162 0.027 . . . . . . . 31 A C . 52752 1 293 . 1 . 1 31 31 ALA CA C 13 51.014 0.071 . . . . . . . 31 A CA . 52752 1 294 . 1 . 1 31 31 ALA CB C 13 22.799 0.099 . . . . . . . 31 A CB . 52752 1 295 . 1 . 1 31 31 ALA N N 15 122.211 0.057 . . . . . . . 31 A N . 52752 1 296 . 1 . 1 32 32 VAL H H 1 9.051 0.003 . . . . . . . 32 V H . 52752 1 297 . 1 . 1 32 32 VAL HA H 1 4.555 0.006 . . . . . . . 32 V HA . 52752 1 298 . 1 . 1 32 32 VAL HB H 1 1.806 0.011 . . . . . . . 32 V HB . 52752 1 299 . 1 . 1 32 32 VAL HG11 H 1 0.668 0.002 . . . . . . . 32 V HG1# . 52752 1 300 . 1 . 1 32 32 VAL HG12 H 1 0.668 0.002 . . . . . . . 32 V HG1# . 52752 1 301 . 1 . 1 32 32 VAL HG13 H 1 0.668 0.002 . . . . . . . 32 V HG1# . 52752 1 302 . 1 . 1 32 32 VAL HG21 H 1 0.636 0.004 . . . . . . . 32 V HG2# . 52752 1 303 . 1 . 1 32 32 VAL HG22 H 1 0.636 0.004 . . . . . . . 32 V HG2# . 52752 1 304 . 1 . 1 32 32 VAL HG23 H 1 0.636 0.004 . . . . . . . 32 V HG2# . 52752 1 305 . 1 . 1 32 32 VAL C C 13 176.140 0.023 . . . . . . . 32 V C . 52752 1 306 . 1 . 1 32 32 VAL CA C 13 61.108 0.062 . . . . . . . 32 V CA . 52752 1 307 . 1 . 1 32 32 VAL CB C 13 33.438 0.203 . . . . . . . 32 V CB . 52752 1 308 . 1 . 1 32 32 VAL CG1 C 13 21.579 0.038 . . . . . . . 32 V CG1 . 52752 1 309 . 1 . 1 32 32 VAL N N 15 120.016 0.034 . . . . . . . 32 V N . 52752 1 310 . 1 . 1 33 33 VAL H H 1 9.042 0.009 . . . . . . . 33 V H . 52752 1 311 . 1 . 1 33 33 VAL HA H 1 4.001 0.014 . . . . . . . 33 V HA . 52752 1 312 . 1 . 1 33 33 VAL HB H 1 2.278 0.000 . . . . . . . 33 V HB . 52752 1 313 . 1 . 1 33 33 VAL HG11 H 1 0.933 0.000 . . . . . . . 33 V HG1# . 52752 1 314 . 1 . 1 33 33 VAL HG12 H 1 0.933 0.000 . . . . . . . 33 V HG1# . 52752 1 315 . 1 . 1 33 33 VAL HG13 H 1 0.933 0.000 . . . . . . . 33 V HG1# . 52752 1 316 . 1 . 1 33 33 VAL HG21 H 1 0.817 0.000 . . . . . . . 33 V HG2# . 52752 1 317 . 1 . 1 33 33 VAL HG22 H 1 0.817 0.000 . . . . . . . 33 V HG2# . 52752 1 318 . 1 . 1 33 33 VAL HG23 H 1 0.817 0.000 . . . . . . . 33 V HG2# . 52752 1 319 . 1 . 1 33 33 VAL C C 13 176.102 0.035 . . . . . . . 33 V C . 52752 1 320 . 1 . 1 33 33 VAL CA C 13 63.891 0.083 . . . . . . . 33 V CA . 52752 1 321 . 1 . 1 33 33 VAL CB C 13 31.557 0.232 . . . . . . . 33 V CB . 52752 1 322 . 1 . 1 33 33 VAL CG1 C 13 23.397 0.000 . . . . . . . 33 V CG1 . 52752 1 323 . 1 . 1 33 33 VAL CG2 C 13 22.717 0.256 . . . . . . . 33 V CG2 . 52752 1 324 . 1 . 1 33 33 VAL N N 15 127.816 0.038 . . . . . . . 33 V N . 52752 1 325 . 1 . 1 34 34 LEU H H 1 9.268 0.007 . . . . . . . 34 L H . 52752 1 326 . 1 . 1 34 34 LEU HA H 1 4.488 0.006 . . . . . . . 34 L HA . 52752 1 327 . 1 . 1 34 34 LEU HB2 H 1 1.417 0.011 . . . . . . . 34 L HB2 . 52752 1 328 . 1 . 1 34 34 LEU HG H 1 1.660 0.006 . . . . . . . 34 L HG . 52752 1 329 . 1 . 1 34 34 LEU HD11 H 1 0.707 0.001 . . . . . . . 34 L HD1 . 52752 1 330 . 1 . 1 34 34 LEU HD12 H 1 0.707 0.001 . . . . . . . 34 L HD1 . 52752 1 331 . 1 . 1 34 34 LEU HD13 H 1 0.707 0.001 . . . . . . . 34 L HD1 . 52752 1 332 . 1 . 1 34 34 LEU HD21 H 1 0.658 0.008 . . . . . . . 34 L HD2 . 52752 1 333 . 1 . 1 34 34 LEU HD22 H 1 0.658 0.008 . . . . . . . 34 L HD2 . 52752 1 334 . 1 . 1 34 34 LEU HD23 H 1 0.658 0.008 . . . . . . . 34 L HD2 . 52752 1 335 . 1 . 1 34 34 LEU C C 13 175.250 0.105 . . . . . . . 34 L C . 52752 1 336 . 1 . 1 34 34 LEU CA C 13 54.743 0.116 . . . . . . . 34 L CA . 52752 1 337 . 1 . 1 34 34 LEU CB C 13 45.373 0.056 . . . . . . . 34 L CB . 52752 1 338 . 1 . 1 34 34 LEU CG C 13 26.933 0.051 . . . . . . . 34 L CG . 52752 1 339 . 1 . 1 34 34 LEU CD1 C 13 23.263 0.066 . . . . . . . 34 L CD1 . 52752 1 340 . 1 . 1 34 34 LEU N N 15 125.701 0.061 . . . . . . . 34 L N . 52752 1 341 . 1 . 1 35 35 SER H H 1 7.346 0.006 . . . . . . . 35 S H . 52752 1 342 . 1 . 1 35 35 SER HA H 1 4.882 0.006 . . . . . . . 35 S HA . 52752 1 343 . 1 . 1 35 35 SER HB2 H 1 4.083 0.008 . . . . . . . 35 S HB2 . 52752 1 344 . 1 . 1 35 35 SER HB3 H 1 3.388 0.004 . . . . . . . 35 S HB3 . 52752 1 345 . 1 . 1 35 35 SER C C 13 172.900 0.000 . . . . . . . 35 S C . 52752 1 346 . 1 . 1 35 35 SER CA C 13 54.932 0.099 . . . . . . . 35 S CA . 52752 1 347 . 1 . 1 35 35 SER CB C 13 63.190 0.070 . . . . . . . 35 S CB . 52752 1 348 . 1 . 1 35 35 SER N N 15 108.821 0.032 . . . . . . . 35 S N . 52752 1 349 . 1 . 1 36 36 PRO HA H 1 4.611 0.007 . . . . . . . 36 P HA . 52752 1 350 . 1 . 1 36 36 PRO HB2 H 1 2.016 0.024 . . . . . . . 36 P HB . 52752 1 351 . 1 . 1 36 36 PRO HB3 H 1 2.016 0.024 . . . . . . . 36 P HB . 52752 1 352 . 1 . 1 36 36 PRO HG2 H 1 2.285 0.000 . . . . . . . 36 P HG . 52752 1 353 . 1 . 1 36 36 PRO HG3 H 1 2.285 0.000 . . . . . . . 36 P HG . 52752 1 354 . 1 . 1 36 36 PRO HD2 H 1 4.159 0.000 . . . . . . . 36 P HD . 52752 1 355 . 1 . 1 36 36 PRO HD3 H 1 4.159 0.000 . . . . . . . 36 P HD . 52752 1 356 . 1 . 1 36 36 PRO C C 13 177.213 0.035 . . . . . . . 36 P C . 52752 1 357 . 1 . 1 36 36 PRO CA C 13 62.611 0.264 . . . . . . . 36 P CA . 52752 1 358 . 1 . 1 36 36 PRO CB C 13 32.760 0.135 . . . . . . . 36 P CB . 52752 1 359 . 1 . 1 36 36 PRO CG C 13 20.720 0.000 . . . . . . . 36 P CG . 52752 1 360 . 1 . 1 36 36 PRO CD C 13 50.745 0.000 . . . . . . . 36 P CD . 52752 1 361 . 1 . 1 37 37 PHE H H 1 8.613 0.007 . . . . . . . 37 F H . 52752 1 362 . 1 . 1 37 37 PHE HA H 1 3.970 0.005 . . . . . . . 37 F HA . 52752 1 363 . 1 . 1 37 37 PHE HB2 H 1 3.091 0.004 . . . . . . . 37 F HB2 . 52752 1 364 . 1 . 1 37 37 PHE HB3 H 1 2.889 0.002 . . . . . . . 37 F HB3 . 52752 1 365 . 1 . 1 37 37 PHE HD2 H 1 6.859 0.002 . . . . . . . 37 F HD2 . 52752 1 366 . 1 . 1 37 37 PHE HE2 H 1 7.195 0.006 . . . . . . . 37 F HE2 . 52752 1 367 . 1 . 1 37 37 PHE C C 13 176.001 0.035 . . . . . . . 37 F C . 52752 1 368 . 1 . 1 37 37 PHE CA C 13 62.316 0.189 . . . . . . . 37 F CA . 52752 1 369 . 1 . 1 37 37 PHE CB C 13 39.795 0.154 . . . . . . . 37 F CB . 52752 1 370 . 1 . 1 37 37 PHE CD2 C 13 129.959 0.051 . . . . . . . 37 F CD2 . 52752 1 371 . 1 . 1 37 37 PHE CE2 C 13 129.771 0.029 . . . . . . . 37 F CE2 . 52752 1 372 . 1 . 1 37 37 PHE N N 15 121.720 0.037 . . . . . . . 37 F N . 52752 1 373 . 1 . 1 38 38 MET H H 1 8.963 0.003 . . . . . . . 38 M H . 52752 1 374 . 1 . 1 38 38 MET HA H 1 4.047 0.003 . . . . . . . 38 M HA . 52752 1 375 . 1 . 1 38 38 MET HB2 H 1 2.115 0.006 . . . . . . . 38 M HB2 . 52752 1 376 . 1 . 1 38 38 MET HG2 H 1 2.513 0.006 . . . . . . . 38 M HG2 . 52752 1 377 . 1 . 1 38 38 MET HE1 H 1 1.707 0.002 . . . . . . . 38 M HE . 52752 1 378 . 1 . 1 38 38 MET HE2 H 1 1.707 0.002 . . . . . . . 38 M HE . 52752 1 379 . 1 . 1 38 38 MET HE3 H 1 1.707 0.002 . . . . . . . 38 M HE . 52752 1 380 . 1 . 1 38 38 MET C C 13 178.130 0.037 . . . . . . . 38 M C . 52752 1 381 . 1 . 1 38 38 MET CA C 13 59.432 0.130 . . . . . . . 38 M CA . 52752 1 382 . 1 . 1 38 38 MET CB C 13 31.883 0.169 . . . . . . . 38 M CB . 52752 1 383 . 1 . 1 38 38 MET CG C 13 31.857 0.000 . . . . . . . 38 M CG . 52752 1 384 . 1 . 1 38 38 MET N N 15 116.332 0.039 . . . . . . . 38 M N . 52752 1 385 . 1 . 1 39 39 TYR H H 1 6.739 0.003 . . . . . . . 39 Y H . 52752 1 386 . 1 . 1 39 39 TYR HA H 1 4.315 0.007 . . . . . . . 39 Y HA . 52752 1 387 . 1 . 1 39 39 TYR HB2 H 1 3.055 0.000 . . . . . . . 39 Y HB2 . 52752 1 388 . 1 . 1 39 39 TYR HB3 H 1 2.940 0.004 . . . . . . . 39 Y HB3 . 52752 1 389 . 1 . 1 39 39 TYR C C 13 177.674 0.002 . . . . . . . 39 Y C . 52752 1 390 . 1 . 1 39 39 TYR CA C 13 61.427 0.059 . . . . . . . 39 Y CA . 52752 1 391 . 1 . 1 39 39 TYR CB C 13 39.029 0.122 . . . . . . . 39 Y CB . 52752 1 392 . 1 . 1 39 39 TYR N N 15 117.021 0.071 . . . . . . . 39 Y N . 52752 1 393 . 1 . 1 40 40 ASN H H 1 8.239 0.004 . . . . . . . 40 N H . 52752 1 394 . 1 . 1 40 40 ASN HA H 1 5.547 0.010 . . . . . . . 40 N HA . 52752 1 395 . 1 . 1 40 40 ASN HB2 H 1 2.445 0.011 . . . . . . . 40 N HB2 . 52752 1 396 . 1 . 1 40 40 ASN HB3 H 1 2.188 0.004 . . . . . . . 40 N HB3 . 52752 1 397 . 1 . 1 40 40 ASN HD21 H 1 6.544 0.004 . . . . . . . 40 N HD21 . 52752 1 398 . 1 . 1 40 40 ASN HD22 H 1 7.583 0.000 . . . . . . . 40 N HD22 . 52752 1 399 . 1 . 1 40 40 ASN C C 13 179.357 0.090 . . . . . . . 40 N C . 52752 1 400 . 1 . 1 40 40 ASN CA C 13 54.313 0.073 . . . . . . . 40 N CA . 52752 1 401 . 1 . 1 40 40 ASN CB C 13 36.864 0.212 . . . . . . . 40 N CB . 52752 1 402 . 1 . 1 40 40 ASN N N 15 122.945 0.033 . . . . . . . 40 N N . 52752 1 403 . 1 . 1 40 40 ASN ND2 N 15 112.640 0.016 . . . . . . . 40 N ND2 . 52752 1 404 . 1 . 1 41 41 ASN H H 1 9.097 0.006 . . . . . . . 41 N H . 52752 1 405 . 1 . 1 41 41 ASN HA H 1 4.381 0.003 . . . . . . . 41 N HA . 52752 1 406 . 1 . 1 41 41 ASN HB2 H 1 2.418 0.004 . . . . . . . 41 N HB2 . 52752 1 407 . 1 . 1 41 41 ASN HB3 H 1 1.927 0.000 . . . . . . . 41 N HB3 . 52752 1 408 . 1 . 1 41 41 ASN HD21 H 1 6.842 0.004 . . . . . . . 41 N HD21 . 52752 1 409 . 1 . 1 41 41 ASN HD22 H 1 7.317 0.005 . . . . . . . 41 N HD22 . 52752 1 410 . 1 . 1 41 41 ASN C C 13 177.188 0.045 . . . . . . . 41 N C . 52752 1 411 . 1 . 1 41 41 ASN CA C 13 55.507 0.077 . . . . . . . 41 N CA . 52752 1 412 . 1 . 1 41 41 ASN CB C 13 39.870 0.132 . . . . . . . 41 N CB . 52752 1 413 . 1 . 1 41 41 ASN N N 15 115.735 0.033 . . . . . . . 41 N N . 52752 1 414 . 1 . 1 41 41 ASN ND2 N 15 111.546 0.005 . . . . . . . 41 N ND2 . 52752 1 415 . 1 . 1 42 42 LYS H H 1 7.307 0.006 . . . . . . . 42 K H . 52752 1 416 . 1 . 1 42 42 LYS HA H 1 3.862 0.004 . . . . . . . 42 K HA . 52752 1 417 . 1 . 1 42 42 LYS HB2 H 1 1.645 0.003 . . . . . . . 42 K HB2 . 52752 1 418 . 1 . 1 42 42 LYS HG2 H 1 1.550 0.001 . . . . . . . 42 K HG . 52752 1 419 . 1 . 1 42 42 LYS HG3 H 1 1.550 0.001 . . . . . . . 42 K HG . 52752 1 420 . 1 . 1 42 42 LYS HD2 H 1 1.381 0.003 . . . . . . . 42 K HD . 52752 1 421 . 1 . 1 42 42 LYS HD3 H 1 1.381 0.003 . . . . . . . 42 K HD . 52752 1 422 . 1 . 1 42 42 LYS HE2 H 1 2.953 0.009 . . . . . . . 42 K HE . 52752 1 423 . 1 . 1 42 42 LYS HE3 H 1 2.953 0.009 . . . . . . . 42 K HE . 52752 1 424 . 1 . 1 42 42 LYS C C 13 178.227 0.023 . . . . . . . 42 K C . 52752 1 425 . 1 . 1 42 42 LYS CA C 13 57.478 0.056 . . . . . . . 42 K CA . 52752 1 426 . 1 . 1 42 42 LYS CB C 13 31.886 0.218 . . . . . . . 42 K CB . 52752 1 427 . 1 . 1 42 42 LYS CG C 13 24.881 0.022 . . . . . . . 42 K CG . 52752 1 428 . 1 . 1 42 42 LYS CD C 13 27.973 0.084 . . . . . . . 42 K CD . 52752 1 429 . 1 . 1 42 42 LYS CE C 13 42.498 0.032 . . . . . . . 42 K CE . 52752 1 430 . 1 . 1 42 42 LYS N N 15 114.769 0.054 . . . . . . . 42 K N . 52752 1 431 . 1 . 1 43 43 THR H H 1 7.609 0.003 . . . . . . . 43 T H . 52752 1 432 . 1 . 1 43 43 THR HA H 1 4.115 0.005 . . . . . . . 43 T HA . 52752 1 433 . 1 . 1 43 43 THR HB H 1 4.038 0.003 . . . . . . . 43 T HB . 52752 1 434 . 1 . 1 43 43 THR HG21 H 1 1.198 0.000 . . . . . . . 43 T HG . 52752 1 435 . 1 . 1 43 43 THR HG22 H 1 1.198 0.000 . . . . . . . 43 T HG . 52752 1 436 . 1 . 1 43 43 THR HG23 H 1 1.198 0.000 . . . . . . . 43 T HG . 52752 1 437 . 1 . 1 43 43 THR C C 13 176.934 0.000 . . . . . . . 43 T C . 52752 1 438 . 1 . 1 43 43 THR CA C 13 62.885 0.050 . . . . . . . 43 T CA . 52752 1 439 . 1 . 1 43 43 THR CB C 13 71.108 0.040 . . . . . . . 43 T CB . 52752 1 440 . 1 . 1 43 43 THR CG2 C 13 21.316 0.050 . . . . . . . 43 T CG2 . 52752 1 441 . 1 . 1 43 43 THR N N 15 103.227 0.056 . . . . . . . 43 T N . 52752 1 442 . 1 . 1 44 44 GLY H H 1 7.482 0.004 . . . . . . . 44 G H . 52752 1 443 . 1 . 1 44 44 GLY HA2 H 1 3.664 0.001 . . . . . . . 44 G HA2 . 52752 1 444 . 1 . 1 44 44 GLY HA3 H 1 3.062 0.003 . . . . . . . 44 G HA3 . 52752 1 445 . 1 . 1 44 44 GLY C C 13 172.071 0.001 . . . . . . . 44 G C . 52752 1 446 . 1 . 1 44 44 GLY CA C 13 45.967 0.086 . . . . . . . 44 G CA . 52752 1 447 . 1 . 1 44 44 GLY N N 15 109.126 0.045 . . . . . . . 44 G N . 52752 1 448 . 1 . 1 45 45 MET H H 1 8.601 0.008 . . . . . . . 45 M H . 52752 1 449 . 1 . 1 45 45 MET HA H 1 5.702 0.016 . . . . . . . 45 M HA . 52752 1 450 . 1 . 1 45 45 MET HB2 H 1 2.039 0.038 . . . . . . . 45 M HB2 . 52752 1 451 . 1 . 1 45 45 MET HG2 H 1 2.392 0.013 . . . . . . . 45 M HG2 . 52752 1 452 . 1 . 1 45 45 MET HG3 H 1 2.169 0.002 . . . . . . . 45 M HG3 . 52752 1 453 . 1 . 1 45 45 MET HE1 H 1 1.906 0.000 . . . . . . . 45 M HE . 52752 1 454 . 1 . 1 45 45 MET HE2 H 1 1.906 0.000 . . . . . . . 45 M HE . 52752 1 455 . 1 . 1 45 45 MET HE3 H 1 1.906 0.000 . . . . . . . 45 M HE . 52752 1 456 . 1 . 1 45 45 MET C C 13 175.000 0.034 . . . . . . . 45 M C . 52752 1 457 . 1 . 1 45 45 MET CA C 13 53.046 0.084 . . . . . . . 45 M CA . 52752 1 458 . 1 . 1 45 45 MET CB C 13 34.498 0.135 . . . . . . . 45 M CB . 52752 1 459 . 1 . 1 45 45 MET CG C 13 31.822 0.052 . . . . . . . 45 M CG . 52752 1 460 . 1 . 1 45 45 MET N N 15 119.586 0.030 . . . . . . . 45 M N . 52752 1 461 . 1 . 1 46 46 CYS H H 1 8.883 0.006 . . . . . . . 46 C H . 52752 1 462 . 1 . 1 46 46 CYS HA H 1 5.084 0.005 . . . . . . . 46 C HA . 52752 1 463 . 1 . 1 46 46 CYS HB2 H 1 2.691 0.007 . . . . . . . 46 C HB2 . 52752 1 464 . 1 . 1 46 46 CYS C C 13 171.770 0.005 . . . . . . . 46 C C . 52752 1 465 . 1 . 1 46 46 CYS CA C 13 55.940 0.059 . . . . . . . 46 C CA . 52752 1 466 . 1 . 1 46 46 CYS CB C 13 30.315 0.167 . . . . . . . 46 C CB . 52752 1 467 . 1 . 1 46 46 CYS N N 15 108.731 0.034 . . . . . . . 46 C N . 52752 1 468 . 1 . 1 47 47 LEU H H 1 8.501 0.010 . . . . . . . 47 L H . 52752 1 469 . 1 . 1 47 47 LEU HA H 1 5.245 0.008 . . . . . . . 47 L HA . 52752 1 470 . 1 . 1 47 47 LEU HB2 H 1 1.357 0.003 . . . . . . . 47 L HB2 . 52752 1 471 . 1 . 1 47 47 LEU HB3 H 1 1.259 0.033 . . . . . . . 47 L HB3 . 52752 1 472 . 1 . 1 47 47 LEU HG H 1 1.528 0.002 . . . . . . . 47 L HG . 52752 1 473 . 1 . 1 47 47 LEU HD11 H 1 0.744 0.001 . . . . . . . 47 L HD1# . 52752 1 474 . 1 . 1 47 47 LEU HD12 H 1 0.744 0.001 . . . . . . . 47 L HD1# . 52752 1 475 . 1 . 1 47 47 LEU HD13 H 1 0.744 0.001 . . . . . . . 47 L HD1# . 52752 1 476 . 1 . 1 47 47 LEU HD21 H 1 0.715 0.000 . . . . . . . 47 L HD2# . 52752 1 477 . 1 . 1 47 47 LEU HD22 H 1 0.715 0.000 . . . . . . . 47 L HD2# . 52752 1 478 . 1 . 1 47 47 LEU HD23 H 1 0.715 0.000 . . . . . . . 47 L HD2# . 52752 1 479 . 1 . 1 47 47 LEU C C 13 176.749 0.020 . . . . . . . 47 L C . 52752 1 480 . 1 . 1 47 47 LEU CA C 13 53.598 0.154 . . . . . . . 47 L CA . 52752 1 481 . 1 . 1 47 47 LEU CB C 13 44.378 0.075 . . . . . . . 47 L CB . 52752 1 482 . 1 . 1 47 47 LEU CG C 13 27.798 0.044 . . . . . . . 47 L CG . 52752 1 483 . 1 . 1 47 47 LEU CD1 C 13 24.613 0.000 . . . . . . . 47 L CD1 . 52752 1 484 . 1 . 1 47 47 LEU CD2 C 13 25.368 0.000 . . . . . . . 47 L CD2 . 52752 1 485 . 1 . 1 47 47 LEU N N 15 122.715 0.055 . . . . . . . 47 L N . 52752 1 486 . 1 . 1 48 48 CYS H H 1 9.199 0.007 . . . . . . . 48 C H . 52752 1 487 . 1 . 1 48 48 CYS HA H 1 5.857 0.005 . . . . . . . 48 C HA . 52752 1 488 . 1 . 1 48 48 CYS HB2 H 1 2.815 0.006 . . . . . . . 48 C HB2 . 52752 1 489 . 1 . 1 48 48 CYS HB3 H 1 2.457 0.001 . . . . . . . 48 C HB3 . 52752 1 490 . 1 . 1 48 48 CYS C C 13 172.597 0.015 . . . . . . . 48 C C . 52752 1 491 . 1 . 1 48 48 CYS CA C 13 56.284 0.088 . . . . . . . 48 C CA . 52752 1 492 . 1 . 1 48 48 CYS CB C 13 33.548 0.156 . . . . . . . 48 C CB . 52752 1 493 . 1 . 1 48 48 CYS N N 15 119.547 0.047 . . . . . . . 48 C N . 52752 1 494 . 1 . 1 49 49 VAL H H 1 8.259 0.006 . . . . . . . 49 V H . 52752 1 495 . 1 . 1 49 49 VAL HA H 1 4.985 0.006 . . . . . . . 49 V HA . 52752 1 496 . 1 . 1 49 49 VAL HB H 1 2.220 0.007 . . . . . . . 49 V HB . 52752 1 497 . 1 . 1 49 49 VAL HG11 H 1 0.846 0.006 . . . . . . . 49 V HG1# . 52752 1 498 . 1 . 1 49 49 VAL HG12 H 1 0.846 0.006 . . . . . . . 49 V HG1# . 52752 1 499 . 1 . 1 49 49 VAL HG13 H 1 0.846 0.006 . . . . . . . 49 V HG1# . 52752 1 500 . 1 . 1 49 49 VAL HG21 H 1 0.784 0.007 . . . . . . . 49 V HG2# . 52752 1 501 . 1 . 1 49 49 VAL HG22 H 1 0.784 0.007 . . . . . . . 49 V HG2# . 52752 1 502 . 1 . 1 49 49 VAL HG23 H 1 0.784 0.007 . . . . . . . 49 V HG2# . 52752 1 503 . 1 . 1 49 49 VAL C C 13 172.742 0.000 . . . . . . . 49 V C . 52752 1 504 . 1 . 1 49 49 VAL CA C 13 57.248 0.082 . . . . . . . 49 V CA . 52752 1 505 . 1 . 1 49 49 VAL CB C 13 31.940 0.051 . . . . . . . 49 V CB . 52752 1 506 . 1 . 1 49 49 VAL CG1 C 13 23.201 0.088 . . . . . . . 49 V CG1 . 52752 1 507 . 1 . 1 49 49 VAL CG2 C 13 19.808 0.062 . . . . . . . 49 V CG2 . 52752 1 508 . 1 . 1 49 49 VAL N N 15 110.939 0.056 . . . . . . . 49 V N . 52752 1 509 . 1 . 1 50 50 PRO HA H 1 4.719 0.008 . . . . . . . 50 P HA . 52752 1 510 . 1 . 1 50 50 PRO HB2 H 1 1.732 0.018 . . . . . . . 50 P HB2 . 52752 1 511 . 1 . 1 50 50 PRO C C 13 175.315 0.017 . . . . . . . 50 P C . 52752 1 512 . 1 . 1 50 50 PRO CA C 13 62.522 0.128 . . . . . . . 50 P CA . 52752 1 513 . 1 . 1 50 50 PRO CB C 13 32.758 0.026 . . . . . . . 50 P CB . 52752 1 514 . 1 . 1 50 50 PRO CG C 13 26.976 0.000 . . . . . . . 50 P CG . 52752 1 515 . 1 . 1 51 51 CYS H H 1 7.483 0.008 . . . . . . . 51 C H . 52752 1 516 . 1 . 1 51 51 CYS HA H 1 5.524 0.004 . . . . . . . 51 C HA . 52752 1 517 . 1 . 1 51 51 CYS HB2 H 1 2.767 0.010 . . . . . . . 51 C HB2 . 52752 1 518 . 1 . 1 51 51 CYS HB3 H 1 2.737 0.000 . . . . . . . 51 C HB3 . 52752 1 519 . 1 . 1 51 51 CYS HG H 1 2.414 0.000 . . . . . . . 51 C HG . 52752 1 520 . 1 . 1 51 51 CYS C C 13 174.329 0.011 . . . . . . . 51 C C . 52752 1 521 . 1 . 1 51 51 CYS CA C 13 56.755 0.119 . . . . . . . 51 C CA . 52752 1 522 . 1 . 1 51 51 CYS CB C 13 30.501 0.174 . . . . . . . 51 C CB . 52752 1 523 . 1 . 1 51 51 CYS N N 15 113.672 0.035 . . . . . . . 51 C N . 52752 1 524 . 1 . 1 52 52 THR H H 1 9.264 0.006 . . . . . . . 52 T H . 52752 1 525 . 1 . 1 52 52 THR HA H 1 4.773 0.010 . . . . . . . 52 T HA . 52752 1 526 . 1 . 1 52 52 THR HB H 1 3.988 0.004 . . . . . . . 52 T HB . 52752 1 527 . 1 . 1 52 52 THR HG21 H 1 1.123 0.000 . . . . . . . 52 T HG . 52752 1 528 . 1 . 1 52 52 THR HG22 H 1 1.123 0.000 . . . . . . . 52 T HG . 52752 1 529 . 1 . 1 52 52 THR HG23 H 1 1.123 0.000 . . . . . . . 52 T HG . 52752 1 530 . 1 . 1 52 52 THR C C 13 173.125 0.000 . . . . . . . 52 T C . 52752 1 531 . 1 . 1 52 52 THR CA C 13 59.371 0.147 . . . . . . . 52 T CA . 52752 1 532 . 1 . 1 52 52 THR CB C 13 70.662 0.135 . . . . . . . 52 T CB . 52752 1 533 . 1 . 1 52 52 THR CG2 C 13 19.799 0.000 . . . . . . . 52 T CG2 . 52752 1 534 . 1 . 1 52 52 THR N N 15 116.690 0.042 . . . . . . . 52 T N . 52752 1 535 . 1 . 1 53 53 THR H H 1 7.855 0.003 . . . . . . . 53 T H . 52752 1 536 . 1 . 1 53 53 THR HA H 1 4.430 0.066 . . . . . . . 53 T HA . 52752 1 537 . 1 . 1 53 53 THR HB H 1 4.278 0.090 . . . . . . . 53 T HB . 52752 1 538 . 1 . 1 53 53 THR HG21 H 1 1.259 0.000 . . . . . . . 53 T HG . 52752 1 539 . 1 . 1 53 53 THR HG22 H 1 1.259 0.000 . . . . . . . 53 T HG . 52752 1 540 . 1 . 1 53 53 THR HG23 H 1 1.259 0.000 . . . . . . . 53 T HG . 52752 1 541 . 1 . 1 53 53 THR C C 13 174.902 0.000 . . . . . . . 53 T C . 52752 1 542 . 1 . 1 53 53 THR CA C 13 63.749 0.062 . . . . . . . 53 T CA . 52752 1 543 . 1 . 1 53 53 THR CB C 13 69.980 0.107 . . . . . . . 53 T CB . 52752 1 544 . 1 . 1 53 53 THR CG2 C 13 22.088 0.011 . . . . . . . 53 T CG2 . 52752 1 545 . 1 . 1 53 53 THR N N 15 113.649 0.008 . . . . . . . 53 T N . 52752 1 546 . 1 . 1 54 54 GLN H H 1 7.808 0.007 . . . . . . . 54 Q H . 52752 1 547 . 1 . 1 54 54 GLN HA H 1 4.463 0.012 . . . . . . . 54 Q HA . 52752 1 548 . 1 . 1 54 54 GLN HB2 H 1 1.904 0.018 . . . . . . . 54 Q HB2 . 52752 1 549 . 1 . 1 54 54 GLN HG2 H 1 2.224 0.003 . . . . . . . 54 Q HG2 . 52752 1 550 . 1 . 1 54 54 GLN HE21 H 1 6.778 0.004 . . . . . . . 54 Q HE21 . 52752 1 551 . 1 . 1 54 54 GLN HE22 H 1 7.468 0.004 . . . . . . . 54 Q HE22 . 52752 1 552 . 1 . 1 54 54 GLN C C 13 174.344 0.005 . . . . . . . 54 Q C . 52752 1 553 . 1 . 1 54 54 GLN CA C 13 55.202 0.070 . . . . . . . 54 Q CA . 52752 1 554 . 1 . 1 54 54 GLN CB C 13 30.624 0.171 . . . . . . . 54 Q CB . 52752 1 555 . 1 . 1 54 54 GLN CG C 13 33.609 0.073 . . . . . . . 54 Q CG . 52752 1 556 . 1 . 1 54 54 GLN N N 15 119.728 0.139 . . . . . . . 54 Q N . 52752 1 557 . 1 . 1 54 54 GLN NE2 N 15 112.079 0.007 . . . . . . . 54 Q NE2 . 52752 1 558 . 1 . 1 55 55 SER H H 1 8.507 0.009 . . . . . . . 55 S H . 52752 1 559 . 1 . 1 55 55 SER HA H 1 4.362 0.007 . . . . . . . 55 S HA . 52752 1 560 . 1 . 1 55 55 SER HB2 H 1 3.777 0.011 . . . . . . . 55 S HB2 . 52752 1 561 . 1 . 1 55 55 SER HB3 H 1 3.609 0.007 . . . . . . . 55 S HB3 . 52752 1 562 . 1 . 1 55 55 SER C C 13 175.067 0.000 . . . . . . . 55 S C . 52752 1 563 . 1 . 1 55 55 SER CA C 13 57.161 0.042 . . . . . . . 55 S CA . 52752 1 564 . 1 . 1 55 55 SER CB C 13 63.950 0.273 . . . . . . . 55 S CB . 52752 1 565 . 1 . 1 55 55 SER N N 15 118.109 0.060 . . . . . . . 55 S N . 52752 1 566 . 1 . 1 56 56 LYS H H 1 10.500 0.010 . . . . . . . 56 K H . 52752 1 567 . 1 . 1 56 56 LYS HA H 1 4.659 0.010 . . . . . . . 56 K HA . 52752 1 568 . 1 . 1 56 56 LYS HB2 H 1 2.032 0.011 . . . . . . . 56 K HB2 . 52752 1 569 . 1 . 1 56 56 LYS HB3 H 1 1.660 0.006 . . . . . . . 56 K HB3 . 52752 1 570 . 1 . 1 56 56 LYS HG2 H 1 1.341 0.003 . . . . . . . 56 K HG2 . 52752 1 571 . 1 . 1 56 56 LYS HD2 H 1 1.589 0.000 . . . . . . . 56 K HD2 . 52752 1 572 . 1 . 1 56 56 LYS HE2 H 1 2.847 0.001 . . . . . . . 56 K HE . 52752 1 573 . 1 . 1 56 56 LYS HE3 H 1 2.847 0.001 . . . . . . . 56 K HE . 52752 1 574 . 1 . 1 56 56 LYS C C 13 177.097 0.026 . . . . . . . 56 K C . 52752 1 575 . 1 . 1 56 56 LYS CA C 13 55.510 0.203 . . . . . . . 56 K CA . 52752 1 576 . 1 . 1 56 56 LYS CB C 13 34.112 0.177 . . . . . . . 56 K CB . 52752 1 577 . 1 . 1 56 56 LYS CG C 13 24.739 0.140 . . . . . . . 56 K CG . 52752 1 578 . 1 . 1 56 56 LYS CD C 13 31.961 0.000 . . . . . . . 56 K CD . 52752 1 579 . 1 . 1 56 56 LYS CE C 13 43.340 0.000 . . . . . . . 56 K CE . 52752 1 580 . 1 . 1 56 56 LYS N N 15 127.685 0.054 . . . . . . . 56 K N . 52752 1 581 . 1 . 1 57 57 GLY H H 1 8.829 0.006 . . . . . . . 57 G H . 52752 1 582 . 1 . 1 57 57 GLY HA2 H 1 4.126 0.010 . . . . . . . 57 G HA2 . 52752 1 583 . 1 . 1 57 57 GLY HA3 H 1 3.553 0.003 . . . . . . . 57 G HA3 . 52752 1 584 . 1 . 1 57 57 GLY C C 13 173.901 0.016 . . . . . . . 57 G C . 52752 1 585 . 1 . 1 57 57 GLY CA C 13 45.483 0.078 . . . . . . . 57 G CA . 52752 1 586 . 1 . 1 57 57 GLY N N 15 111.150 0.049 . . . . . . . 57 G N . 52752 1 587 . 1 . 1 58 58 TYR H H 1 7.049 0.006 . . . . . . . 58 Y H . 52752 1 588 . 1 . 1 58 58 TYR HA H 1 3.772 0.003 . . . . . . . 58 Y HA . 52752 1 589 . 1 . 1 58 58 TYR HB2 H 1 2.806 0.000 . . . . . . . 58 Y HB2 . 52752 1 590 . 1 . 1 58 58 TYR HB3 H 1 2.751 0.000 . . . . . . . 58 Y HB3 . 52752 1 591 . 1 . 1 58 58 TYR HD2 H 1 6.682 0.001 . . . . . . . 58 Y HD2 . 52752 1 592 . 1 . 1 58 58 TYR HE2 H 1 7.267 0.003 . . . . . . . 58 Y HE2 . 52752 1 593 . 1 . 1 58 58 TYR C C 13 177.364 0.000 . . . . . . . 58 Y C . 52752 1 594 . 1 . 1 58 58 TYR CA C 13 54.076 0.049 . . . . . . . 58 Y CA . 52752 1 595 . 1 . 1 58 58 TYR CB C 13 38.426 0.000 . . . . . . . 58 Y CB . 52752 1 596 . 1 . 1 58 58 TYR CD2 C 13 129.957 0.053 . . . . . . . 58 Y CD2 . 52752 1 597 . 1 . 1 58 58 TYR CE2 C 13 116.973 0.165 . . . . . . . 58 Y CE2 . 52752 1 598 . 1 . 1 58 58 TYR N N 15 122.088 0.033 . . . . . . . 58 Y N . 52752 1 599 . 1 . 1 59 59 PRO C C 13 175.355 0.000 . . . . . . . 59 P C . 52752 1 600 . 1 . 1 59 59 PRO CA C 13 65.063 0.070 . . . . . . . 59 P CA . 52752 1 601 . 1 . 1 59 59 PRO CB C 13 32.085 0.100 . . . . . . . 59 P CB . 52752 1 602 . 1 . 1 60 60 PHE H H 1 5.258 0.236 . . . . . . . 60 F H . 52752 1 603 . 1 . 1 60 60 PHE HA H 1 3.478 0.000 . . . . . . . 60 F HA . 52752 1 604 . 1 . 1 60 60 PHE HB2 H 1 2.763 0.000 . . . . . . . 60 F HB2 . 52752 1 605 . 1 . 1 60 60 PHE C C 13 173.672 0.046 . . . . . . . 60 F C . 52752 1 606 . 1 . 1 60 60 PHE CA C 13 59.898 0.129 . . . . . . . 60 F CA . 52752 1 607 . 1 . 1 60 60 PHE CB C 13 39.407 0.326 . . . . . . . 60 F CB . 52752 1 608 . 1 . 1 60 60 PHE N N 15 109.927 0.198 . . . . . . . 60 F N . 52752 1 609 . 1 . 1 61 61 GLU H H 1 7.694 0.017 . . . . . . . 61 E H . 52752 1 610 . 1 . 1 61 61 GLU HA H 1 4.841 0.006 . . . . . . . 61 E HA . 52752 1 611 . 1 . 1 61 61 GLU HB2 H 1 2.510 0.000 . . . . . . . 61 E HB2 . 52752 1 612 . 1 . 1 61 61 GLU HB3 H 1 2.059 0.007 . . . . . . . 61 E HB3 . 52752 1 613 . 1 . 1 61 61 GLU HG2 H 1 1.710 0.000 . . . . . . . 61 E HG . 52752 1 614 . 1 . 1 61 61 GLU HG3 H 1 1.710 0.000 . . . . . . . 61 E HG . 52752 1 615 . 1 . 1 61 61 GLU C C 13 177.731 0.015 . . . . . . . 61 E C . 52752 1 616 . 1 . 1 61 61 GLU CA C 13 56.468 0.131 . . . . . . . 61 E CA . 52752 1 617 . 1 . 1 61 61 GLU CB C 13 30.646 0.070 . . . . . . . 61 E CB . 52752 1 618 . 1 . 1 61 61 GLU CG C 13 36.960 0.000 . . . . . . . 61 E CG . 52752 1 619 . 1 . 1 61 61 GLU N N 15 119.201 0.047 . . . . . . . 61 E N . 52752 1 620 . 1 . 1 62 62 VAL H H 1 9.054 0.005 . . . . . . . 62 V H . 52752 1 621 . 1 . 1 62 62 VAL HA H 1 4.215 0.010 . . . . . . . 62 V HA . 52752 1 622 . 1 . 1 62 62 VAL HB H 1 1.761 0.007 . . . . . . . 62 V HB . 52752 1 623 . 1 . 1 62 62 VAL HG11 H 1 0.769 0.000 . . . . . . . 62 V HG . 52752 1 624 . 1 . 1 62 62 VAL HG12 H 1 0.769 0.000 . . . . . . . 62 V HG . 52752 1 625 . 1 . 1 62 62 VAL HG13 H 1 0.769 0.000 . . . . . . . 62 V HG . 52752 1 626 . 1 . 1 62 62 VAL HG21 H 1 0.769 0.000 . . . . . . . 62 V HG . 52752 1 627 . 1 . 1 62 62 VAL HG22 H 1 0.769 0.000 . . . . . . . 62 V HG . 52752 1 628 . 1 . 1 62 62 VAL HG23 H 1 0.769 0.000 . . . . . . . 62 V HG . 52752 1 629 . 1 . 1 62 62 VAL C C 13 174.715 0.023 . . . . . . . 62 V C . 52752 1 630 . 1 . 1 62 62 VAL CA C 13 62.451 0.137 . . . . . . . 62 V CA . 52752 1 631 . 1 . 1 62 62 VAL CB C 13 35.132 0.117 . . . . . . . 62 V CB . 52752 1 632 . 1 . 1 62 62 VAL CG1 C 13 21.629 0.034 . . . . . . . 62 V CG1 . 52752 1 633 . 1 . 1 62 62 VAL CG2 C 13 20.117 0.026 . . . . . . . 62 V CG2 . 52752 1 634 . 1 . 1 62 62 VAL N N 15 122.746 0.036 . . . . . . . 62 V N . 52752 1 635 . 1 . 1 63 63 VAL H H 1 8.560 0.003 . . . . . . . 63 V H . 52752 1 636 . 1 . 1 63 63 VAL HA H 1 3.967 0.008 . . . . . . . 63 V HA . 52752 1 637 . 1 . 1 63 63 VAL HB H 1 1.915 0.006 . . . . . . . 63 V HB . 52752 1 638 . 1 . 1 63 63 VAL HG11 H 1 0.961 0.003 . . . . . . . 63 V HG1# . 52752 1 639 . 1 . 1 63 63 VAL HG12 H 1 0.961 0.003 . . . . . . . 63 V HG1# . 52752 1 640 . 1 . 1 63 63 VAL HG13 H 1 0.961 0.003 . . . . . . . 63 V HG1# . 52752 1 641 . 1 . 1 63 63 VAL HG21 H 1 0.846 0.005 . . . . . . . 63 V HG2# . 52752 1 642 . 1 . 1 63 63 VAL HG22 H 1 0.846 0.005 . . . . . . . 63 V HG2# . 52752 1 643 . 1 . 1 63 63 VAL HG23 H 1 0.846 0.005 . . . . . . . 63 V HG2# . 52752 1 644 . 1 . 1 63 63 VAL C C 13 175.011 0.041 . . . . . . . 63 V C . 52752 1 645 . 1 . 1 63 63 VAL CA C 13 64.097 0.060 . . . . . . . 63 V CA . 52752 1 646 . 1 . 1 63 63 VAL CB C 13 31.590 0.224 . . . . . . . 63 V CB . 52752 1 647 . 1 . 1 63 63 VAL CG1 C 13 21.852 0.072 . . . . . . . 63 V CG1 . 52752 1 648 . 1 . 1 63 63 VAL CG2 C 13 21.066 0.030 . . . . . . . 63 V CG2 . 52752 1 649 . 1 . 1 63 63 VAL N N 15 128.840 0.040 . . . . . . . 63 V N . 52752 1 650 . 1 . 1 64 64 LEU H H 1 8.653 0.006 . . . . . . . 64 L H . 52752 1 651 . 1 . 1 64 64 LEU HA H 1 4.539 0.015 . . . . . . . 64 L HA . 52752 1 652 . 1 . 1 64 64 LEU HB2 H 1 1.732 0.002 . . . . . . . 64 L HB2 . 52752 1 653 . 1 . 1 64 64 LEU HB3 H 1 1.329 0.009 . . . . . . . 64 L HB3 . 52752 1 654 . 1 . 1 64 64 LEU HG H 1 1.729 0.000 . . . . . . . 64 L HG . 52752 1 655 . 1 . 1 64 64 LEU HD11 H 1 0.736 0.002 . . . . . . . 64 L HD1 . 52752 1 656 . 1 . 1 64 64 LEU HD12 H 1 0.736 0.002 . . . . . . . 64 L HD1 . 52752 1 657 . 1 . 1 64 64 LEU HD13 H 1 0.736 0.002 . . . . . . . 64 L HD1 . 52752 1 658 . 1 . 1 64 64 LEU HD21 H 1 0.704 0.000 . . . . . . . 64 L HD2 . 52752 1 659 . 1 . 1 64 64 LEU HD22 H 1 0.704 0.000 . . . . . . . 64 L HD2 . 52752 1 660 . 1 . 1 64 64 LEU HD23 H 1 0.704 0.000 . . . . . . . 64 L HD2 . 52752 1 661 . 1 . 1 64 64 LEU C C 13 177.030 0.028 . . . . . . . 64 L C . 52752 1 662 . 1 . 1 64 64 LEU CA C 13 52.870 0.070 . . . . . . . 64 L CA . 52752 1 663 . 1 . 1 64 64 LEU CB C 13 41.555 0.103 . . . . . . . 64 L CB . 52752 1 664 . 1 . 1 64 64 LEU CG C 13 26.373 0.033 . . . . . . . 64 L CG . 52752 1 665 . 1 . 1 64 64 LEU CD1 C 13 22.205 0.000 . . . . . . . 64 L CD1 . 52752 1 666 . 1 . 1 64 64 LEU N N 15 127.540 0.049 . . . . . . . 64 L N . 52752 1 667 . 1 . 1 65 65 SER H H 1 9.333 0.007 . . . . . . . 65 S H . 52752 1 668 . 1 . 1 65 65 SER HA H 1 4.336 0.009 . . . . . . . 65 S HA . 52752 1 669 . 1 . 1 65 65 SER HB2 H 1 3.855 0.004 . . . . . . . 65 S HB2 . 52752 1 670 . 1 . 1 65 65 SER C C 13 176.121 0.008 . . . . . . . 65 S C . 52752 1 671 . 1 . 1 65 65 SER CA C 13 59.266 0.128 . . . . . . . 65 S CA . 52752 1 672 . 1 . 1 65 65 SER CB C 13 63.926 0.126 . . . . . . . 65 S CB . 52752 1 673 . 1 . 1 65 65 SER N N 15 120.530 0.045 . . . . . . . 65 S N . 52752 1 674 . 1 . 1 66 66 GLY H H 1 8.811 0.009 . . . . . . . 66 G H . 52752 1 675 . 1 . 1 66 66 GLY HA2 H 1 3.906 0.001 . . . . . . . 66 G HA2 . 52752 1 676 . 1 . 1 66 66 GLY C C 13 174.462 0.000 . . . . . . . 66 G C . 52752 1 677 . 1 . 1 66 66 GLY CA C 13 45.906 0.082 . . . . . . . 66 G CA . 52752 1 678 . 1 . 1 66 66 GLY N N 15 110.547 0.065 . . . . . . . 66 G N . 52752 1 679 . 1 . 1 67 67 GLN H H 1 7.701 0.010 . . . . . . . 67 Q H . 52752 1 680 . 1 . 1 67 67 GLN C C 13 175.869 0.000 . . . . . . . 67 Q C . 52752 1 681 . 1 . 1 67 67 GLN CA C 13 53.868 0.139 . . . . . . . 67 Q CA . 52752 1 682 . 1 . 1 67 67 GLN CB C 13 28.476 0.000 . . . . . . . 67 Q CB . 52752 1 683 . 1 . 1 67 67 GLN N N 15 117.532 0.035 . . . . . . . 67 Q N . 52752 1 684 . 1 . 1 68 68 GLU HA H 1 4.054 0.005 . . . . . . . 68 E HA . 52752 1 685 . 1 . 1 68 68 GLU HB2 H 1 1.984 0.005 . . . . . . . 68 E HB2 . 52752 1 686 . 1 . 1 68 68 GLU HG2 H 1 2.246 0.001 . . . . . . . 68 E HG2 . 52752 1 687 . 1 . 1 68 68 GLU HG3 H 1 2.176 0.002 . . . . . . . 68 E HG3 . 52752 1 688 . 1 . 1 68 68 GLU C C 13 176.409 0.008 . . . . . . . 68 E C . 52752 1 689 . 1 . 1 68 68 GLU CA C 13 58.219 0.098 . . . . . . . 68 E CA . 52752 1 690 . 1 . 1 68 68 GLU CB C 13 29.759 0.140 . . . . . . . 68 E CB . 52752 1 691 . 1 . 1 68 68 GLU CG C 13 36.342 0.031 . . . . . . . 68 E CG . 52752 1 692 . 1 . 1 69 69 ARG H H 1 7.888 0.004 . . . . . . . 69 R H . 52752 1 693 . 1 . 1 69 69 ARG HA H 1 4.400 0.013 . . . . . . . 69 R HA . 52752 1 694 . 1 . 1 69 69 ARG HB2 H 1 1.796 0.008 . . . . . . . 69 R HB2 . 52752 1 695 . 1 . 1 69 69 ARG HB3 H 1 1.680 0.004 . . . . . . . 69 R HB3 . 52752 1 696 . 1 . 1 69 69 ARG HG2 H 1 1.540 0.003 . . . . . . . 69 R HG . 52752 1 697 . 1 . 1 69 69 ARG HG3 H 1 1.540 0.003 . . . . . . . 69 R HG . 52752 1 698 . 1 . 1 69 69 ARG HD2 H 1 3.176 0.004 . . . . . . . 69 R HD2 . 52752 1 699 . 1 . 1 69 69 ARG C C 13 174.852 0.034 . . . . . . . 69 R C . 52752 1 700 . 1 . 1 69 69 ARG CA C 13 55.414 0.145 . . . . . . . 69 R CA . 52752 1 701 . 1 . 1 69 69 ARG CB C 13 31.771 0.210 . . . . . . . 69 R CB . 52752 1 702 . 1 . 1 69 69 ARG CG C 13 26.609 0.018 . . . . . . . 69 R CG . 52752 1 703 . 1 . 1 69 69 ARG CD C 13 43.274 0.071 . . . . . . . 69 R CD . 52752 1 704 . 1 . 1 69 69 ARG N N 15 116.429 0.033 . . . . . . . 69 R N . 52752 1 705 . 1 . 1 70 70 ASP H H 1 8.311 0.003 . . . . . . . 70 D H . 52752 1 706 . 1 . 1 70 70 ASP HA H 1 4.248 0.010 . . . . . . . 70 D HA . 52752 1 707 . 1 . 1 70 70 ASP HB2 H 1 2.532 0.004 . . . . . . . 70 D HB2 . 52752 1 708 . 1 . 1 70 70 ASP HB3 H 1 2.330 0.006 . . . . . . . 70 D HB3 . 52752 1 709 . 1 . 1 70 70 ASP C C 13 175.485 0.003 . . . . . . . 70 D C . 52752 1 710 . 1 . 1 70 70 ASP CA C 13 54.977 0.097 . . . . . . . 70 D CA . 52752 1 711 . 1 . 1 70 70 ASP CB C 13 40.594 0.110 . . . . . . . 70 D CB . 52752 1 712 . 1 . 1 70 70 ASP N N 15 119.152 0.044 . . . . . . . 70 D N . 52752 1 713 . 1 . 1 71 71 GLY H H 1 8.022 0.006 . . . . . . . 71 G H . 52752 1 714 . 1 . 1 71 71 GLY HA2 H 1 4.113 0.005 . . . . . . . 71 G HA2 . 52752 1 715 . 1 . 1 71 71 GLY HA3 H 1 3.705 0.009 . . . . . . . 71 G HA3 . 52752 1 716 . 1 . 1 71 71 GLY C C 13 172.845 0.017 . . . . . . . 71 G C . 52752 1 717 . 1 . 1 71 71 GLY CA C 13 45.939 0.115 . . . . . . . 71 G CA . 52752 1 718 . 1 . 1 71 71 GLY N N 15 104.421 0.048 . . . . . . . 71 G N . 52752 1 719 . 1 . 1 72 72 VAL H H 1 8.071 0.010 . . . . . . . 72 V H . 52752 1 720 . 1 . 1 72 72 VAL HA H 1 4.555 0.007 . . . . . . . 72 V HA . 52752 1 721 . 1 . 1 72 72 VAL HB H 1 1.782 0.008 . . . . . . . 72 V HB . 52752 1 722 . 1 . 1 72 72 VAL HG11 H 1 0.668 0.002 . . . . . . . 72 V HG1# . 52752 1 723 . 1 . 1 72 72 VAL HG12 H 1 0.668 0.002 . . . . . . . 72 V HG1# . 52752 1 724 . 1 . 1 72 72 VAL HG13 H 1 0.668 0.002 . . . . . . . 72 V HG1# . 52752 1 725 . 1 . 1 72 72 VAL HG21 H 1 0.635 0.002 . . . . . . . 72 V HG2# . 52752 1 726 . 1 . 1 72 72 VAL HG22 H 1 0.635 0.002 . . . . . . . 72 V HG2# . 52752 1 727 . 1 . 1 72 72 VAL HG23 H 1 0.635 0.002 . . . . . . . 72 V HG2# . 52752 1 728 . 1 . 1 72 72 VAL C C 13 174.755 0.030 . . . . . . . 72 V C . 52752 1 729 . 1 . 1 72 72 VAL CA C 13 60.929 0.176 . . . . . . . 72 V CA . 52752 1 730 . 1 . 1 72 72 VAL CB C 13 33.270 0.164 . . . . . . . 72 V CB . 52752 1 731 . 1 . 1 72 72 VAL CG1 C 13 21.106 0.121 . . . . . . . 72 V CG1 . 52752 1 732 . 1 . 1 72 72 VAL N N 15 119.367 0.084 . . . . . . . 72 V N . 52752 1 733 . 1 . 1 73 73 ALA H H 1 9.248 0.003 . . . . . . . 73 A H . 52752 1 734 . 1 . 1 73 73 ALA HA H 1 4.956 0.008 . . . . . . . 73 A HA . 52752 1 735 . 1 . 1 73 73 ALA HB1 H 1 1.196 0.005 . . . . . . . 73 A HB . 52752 1 736 . 1 . 1 73 73 ALA HB2 H 1 1.196 0.005 . . . . . . . 73 A HB . 52752 1 737 . 1 . 1 73 73 ALA HB3 H 1 1.196 0.005 . . . . . . . 73 A HB . 52752 1 738 . 1 . 1 73 73 ALA C C 13 177.222 0.039 . . . . . . . 73 A C . 52752 1 739 . 1 . 1 73 73 ALA CA C 13 50.752 0.168 . . . . . . . 73 A CA . 52752 1 740 . 1 . 1 73 73 ALA CB C 13 20.011 0.144 . . . . . . . 73 A CB . 52752 1 741 . 1 . 1 73 73 ALA N N 15 128.322 0.076 . . . . . . . 73 A N . 52752 1 742 . 1 . 1 74 74 LEU H H 1 8.176 0.004 . . . . . . . 74 L H . 52752 1 743 . 1 . 1 74 74 LEU HA H 1 4.672 0.017 . . . . . . . 74 L HA . 52752 1 744 . 1 . 1 74 74 LEU HB2 H 1 1.730 0.003 . . . . . . . 74 L HB2 . 52752 1 745 . 1 . 1 74 74 LEU HG H 1 1.522 0.000 . . . . . . . 74 L HG . 52752 1 746 . 1 . 1 74 74 LEU HD11 H 1 0.891 0.001 . . . . . . . 74 L HD1 . 52752 1 747 . 1 . 1 74 74 LEU HD12 H 1 0.891 0.001 . . . . . . . 74 L HD1 . 52752 1 748 . 1 . 1 74 74 LEU HD13 H 1 0.891 0.001 . . . . . . . 74 L HD1 . 52752 1 749 . 1 . 1 74 74 LEU HD21 H 1 0.810 0.001 . . . . . . . 74 L HD2 . 52752 1 750 . 1 . 1 74 74 LEU HD22 H 1 0.810 0.001 . . . . . . . 74 L HD2 . 52752 1 751 . 1 . 1 74 74 LEU HD23 H 1 0.810 0.001 . . . . . . . 74 L HD2 . 52752 1 752 . 1 . 1 74 74 LEU C C 13 176.323 0.033 . . . . . . . 74 L C . 52752 1 753 . 1 . 1 74 74 LEU CA C 13 52.649 0.065 . . . . . . . 74 L CA . 52752 1 754 . 1 . 1 74 74 LEU CB C 13 40.285 0.125 . . . . . . . 74 L CB . 52752 1 755 . 1 . 1 74 74 LEU N N 15 122.043 0.045 . . . . . . . 74 L N . 52752 1 756 . 1 . 1 75 75 ALA H H 1 8.073 0.006 . . . . . . . 75 A H . 52752 1 757 . 1 . 1 75 75 ALA HA H 1 3.852 0.006 . . . . . . . 75 A HA . 52752 1 758 . 1 . 1 75 75 ALA HB1 H 1 1.601 0.004 . . . . . . . 75 A HB . 52752 1 759 . 1 . 1 75 75 ALA HB2 H 1 1.601 0.004 . . . . . . . 75 A HB . 52752 1 760 . 1 . 1 75 75 ALA HB3 H 1 1.601 0.004 . . . . . . . 75 A HB . 52752 1 761 . 1 . 1 75 75 ALA C C 13 173.720 0.038 . . . . . . . 75 A C . 52752 1 762 . 1 . 1 75 75 ALA CA C 13 55.265 0.084 . . . . . . . 75 A CA . 52752 1 763 . 1 . 1 75 75 ALA CB C 13 20.497 0.127 . . . . . . . 75 A CB . 52752 1 764 . 1 . 1 75 75 ALA N N 15 123.435 0.062 . . . . . . . 75 A N . 52752 1 765 . 1 . 1 76 76 ASP H H 1 8.763 0.012 . . . . . . . 76 D H . 52752 1 766 . 1 . 1 76 76 ASP HA H 1 3.818 0.004 . . . . . . . 76 D HA . 52752 1 767 . 1 . 1 76 76 ASP HB2 H 1 2.316 0.006 . . . . . . . 76 D HB2 . 52752 1 768 . 1 . 1 76 76 ASP HB3 H 1 1.140 0.017 . . . . . . . 76 D HB3 . 52752 1 769 . 1 . 1 76 76 ASP C C 13 176.713 0.006 . . . . . . . 76 D C . 52752 1 770 . 1 . 1 76 76 ASP CA C 13 53.351 0.063 . . . . . . . 76 D CA . 52752 1 771 . 1 . 1 76 76 ASP CB C 13 37.977 0.094 . . . . . . . 76 D CB . 52752 1 772 . 1 . 1 76 76 ASP N N 15 103.913 0.030 . . . . . . . 76 D N . 52752 1 773 . 1 . 1 77 77 GLN H H 1 7.294 0.003 . . . . . . . 77 Q H . 52752 1 774 . 1 . 1 77 77 GLN HA H 1 4.312 0.008 . . . . . . . 77 Q HA . 52752 1 775 . 1 . 1 77 77 GLN HB2 H 1 2.382 0.003 . . . . . . . 77 Q HB2 . 52752 1 776 . 1 . 1 77 77 GLN HB3 H 1 1.526 0.000 . . . . . . . 77 Q HB3 . 52752 1 777 . 1 . 1 77 77 GLN HG2 H 1 2.086 0.006 . . . . . . . 77 Q HG . 52752 1 778 . 1 . 1 77 77 GLN HG3 H 1 2.086 0.006 . . . . . . . 77 Q HG . 52752 1 779 . 1 . 1 77 77 GLN HE21 H 1 6.618 0.005 . . . . . . . 77 Q HE21 . 52752 1 780 . 1 . 1 77 77 GLN HE22 H 1 7.885 0.000 . . . . . . . 77 Q HE22 . 52752 1 781 . 1 . 1 77 77 GLN C C 13 173.475 0.026 . . . . . . . 77 Q C . 52752 1 782 . 1 . 1 77 77 GLN CA C 13 55.126 0.148 . . . . . . . 77 Q CA . 52752 1 783 . 1 . 1 77 77 GLN CB C 13 27.478 0.124 . . . . . . . 77 Q CB . 52752 1 784 . 1 . 1 77 77 GLN CG C 13 34.281 0.061 . . . . . . . 77 Q CG . 52752 1 785 . 1 . 1 77 77 GLN N N 15 121.738 0.017 . . . . . . . 77 Q N . 52752 1 786 . 1 . 1 77 77 GLN NE2 N 15 113.125 0.006 . . . . . . . 77 Q NE2 . 52752 1 787 . 1 . 1 78 78 VAL H H 1 6.378 0.012 . . . . . . . 78 V H . 52752 1 788 . 1 . 1 78 78 VAL HA H 1 4.179 0.003 . . . . . . . 78 V HA . 52752 1 789 . 1 . 1 78 78 VAL HB H 1 1.645 0.009 . . . . . . . 78 V HB . 52752 1 790 . 1 . 1 78 78 VAL HG11 H 1 0.689 0.001 . . . . . . . 78 V HG1# . 52752 1 791 . 1 . 1 78 78 VAL HG12 H 1 0.689 0.001 . . . . . . . 78 V HG1# . 52752 1 792 . 1 . 1 78 78 VAL HG13 H 1 0.689 0.001 . . . . . . . 78 V HG1# . 52752 1 793 . 1 . 1 78 78 VAL HG21 H 1 0.664 0.001 . . . . . . . 78 V HG2# . 52752 1 794 . 1 . 1 78 78 VAL HG22 H 1 0.664 0.001 . . . . . . . 78 V HG2# . 52752 1 795 . 1 . 1 78 78 VAL HG23 H 1 0.664 0.001 . . . . . . . 78 V HG2# . 52752 1 796 . 1 . 1 78 78 VAL C C 13 173.442 0.021 . . . . . . . 78 V C . 52752 1 797 . 1 . 1 78 78 VAL CA C 13 61.992 0.134 . . . . . . . 78 V CA . 52752 1 798 . 1 . 1 78 78 VAL CB C 13 31.665 0.148 . . . . . . . 78 V CB . 52752 1 799 . 1 . 1 78 78 VAL CG1 C 13 21.908 0.097 . . . . . . . 78 V CG1 . 52752 1 800 . 1 . 1 78 78 VAL CG2 C 13 20.874 0.102 . . . . . . . 78 V CG2 . 52752 1 801 . 1 . 1 78 78 VAL N N 15 117.697 0.045 . . . . . . . 78 V N . 52752 1 802 . 1 . 1 79 79 LYS H H 1 8.738 0.006 . . . . . . . 79 K H . 52752 1 803 . 1 . 1 79 79 LYS HA H 1 4.797 0.013 . . . . . . . 79 K HA . 52752 1 804 . 1 . 1 79 79 LYS HB2 H 1 1.853 0.005 . . . . . . . 79 K HB2 . 52752 1 805 . 1 . 1 79 79 LYS HB3 H 1 1.691 0.002 . . . . . . . 79 K HB3 . 52752 1 806 . 1 . 1 79 79 LYS HG2 H 1 1.475 0.005 . . . . . . . 79 K HG2 . 52752 1 807 . 1 . 1 79 79 LYS HG3 H 1 1.252 0.010 . . . . . . . 79 K HG3 . 52752 1 808 . 1 . 1 79 79 LYS HD2 H 1 1.522 0.002 . . . . . . . 79 K HD2 . 52752 1 809 . 1 . 1 79 79 LYS HE2 H 1 2.821 0.004 . . . . . . . 79 K HE2 . 52752 1 810 . 1 . 1 79 79 LYS HE3 H 1 2.777 0.006 . . . . . . . 79 K HE3 . 52752 1 811 . 1 . 1 79 79 LYS C C 13 174.977 0.033 . . . . . . . 79 K C . 52752 1 812 . 1 . 1 79 79 LYS CA C 13 55.116 0.092 . . . . . . . 79 K CA . 52752 1 813 . 1 . 1 79 79 LYS CB C 13 35.904 0.111 . . . . . . . 79 K CB . 52752 1 814 . 1 . 1 79 79 LYS CG C 13 23.707 0.131 . . . . . . . 79 K CG . 52752 1 815 . 1 . 1 79 79 LYS CD C 13 29.543 0.032 . . . . . . . 79 K CD . 52752 1 816 . 1 . 1 79 79 LYS CE C 13 42.173 0.034 . . . . . . . 79 K CE . 52752 1 817 . 1 . 1 79 79 LYS N N 15 121.135 0.064 . . . . . . . 79 K N . 52752 1 818 . 1 . 1 80 80 SER H H 1 7.995 0.006 . . . . . . . 80 S H . 52752 1 819 . 1 . 1 80 80 SER HA H 1 5.235 0.014 . . . . . . . 80 S HA . 52752 1 820 . 1 . 1 80 80 SER HB2 H 1 3.802 0.014 . . . . . . . 80 S HB2 . 52752 1 821 . 1 . 1 80 80 SER HB3 H 1 3.595 0.002 . . . . . . . 80 S HB3 . 52752 1 822 . 1 . 1 80 80 SER C C 13 175.313 0.005 . . . . . . . 80 S C . 52752 1 823 . 1 . 1 80 80 SER CA C 13 56.977 0.083 . . . . . . . 80 S CA . 52752 1 824 . 1 . 1 80 80 SER CB C 13 63.182 0.157 . . . . . . . 80 S CB . 52752 1 825 . 1 . 1 80 80 SER N N 15 116.286 0.045 . . . . . . . 80 S N . 52752 1 826 . 1 . 1 81 81 ILE H H 1 9.152 0.004 . . . . . . . 81 I H . 52752 1 827 . 1 . 1 81 81 ILE HA H 1 4.542 0.013 . . . . . . . 81 I HA . 52752 1 828 . 1 . 1 81 81 ILE HB H 1 1.783 0.003 . . . . . . . 81 I HB . 52752 1 829 . 1 . 1 81 81 ILE HG12 H 1 1.380 0.003 . . . . . . . 81 I HG12 . 52752 1 830 . 1 . 1 81 81 ILE HG13 H 1 1.117 0.005 . . . . . . . 81 I HG13 . 52752 1 831 . 1 . 1 81 81 ILE HG21 H 1 0.717 0.005 . . . . . . . 81 I HG2 . 52752 1 832 . 1 . 1 81 81 ILE HG22 H 1 0.717 0.005 . . . . . . . 81 I HG2 . 52752 1 833 . 1 . 1 81 81 ILE HG23 H 1 0.717 0.005 . . . . . . . 81 I HG2 . 52752 1 834 . 1 . 1 81 81 ILE HD11 H 1 0.603 0.005 . . . . . . . 81 I HD . 52752 1 835 . 1 . 1 81 81 ILE HD12 H 1 0.603 0.005 . . . . . . . 81 I HD . 52752 1 836 . 1 . 1 81 81 ILE HD13 H 1 0.603 0.005 . . . . . . . 81 I HD . 52752 1 837 . 1 . 1 81 81 ILE C C 13 175.029 0.032 . . . . . . . 81 I C . 52752 1 838 . 1 . 1 81 81 ILE CA C 13 58.685 0.052 . . . . . . . 81 I CA . 52752 1 839 . 1 . 1 81 81 ILE CB C 13 41.738 0.096 . . . . . . . 81 I CB . 52752 1 840 . 1 . 1 81 81 ILE CG1 C 13 27.347 0.063 . . . . . . . 81 I CG1 . 52752 1 841 . 1 . 1 81 81 ILE CG2 C 13 17.349 0.066 . . . . . . . 81 I CG2 . 52752 1 842 . 1 . 1 81 81 ILE CD1 C 13 13.069 0.061 . . . . . . . 81 I CD1 . 52752 1 843 . 1 . 1 81 81 ILE N N 15 124.752 0.067 . . . . . . . 81 I N . 52752 1 844 . 1 . 1 82 82 ALA H H 1 8.606 0.013 . . . . . . . 82 A H . 52752 1 845 . 1 . 1 82 82 ALA HA H 1 5.015 0.004 . . . . . . . 82 A HA . 52752 1 846 . 1 . 1 82 82 ALA HB1 H 1 1.291 0.006 . . . . . . . 82 A HB . 52752 1 847 . 1 . 1 82 82 ALA HB2 H 1 1.291 0.006 . . . . . . . 82 A HB . 52752 1 848 . 1 . 1 82 82 ALA HB3 H 1 1.291 0.006 . . . . . . . 82 A HB . 52752 1 849 . 1 . 1 82 82 ALA C C 13 176.234 0.000 . . . . . . . 82 A C . 52752 1 850 . 1 . 1 82 82 ALA CA C 13 50.670 0.068 . . . . . . . 82 A CA . 52752 1 851 . 1 . 1 82 82 ALA CB C 13 16.551 0.087 . . . . . . . 82 A CB . 52752 1 852 . 1 . 1 82 82 ALA N N 15 130.375 0.042 . . . . . . . 82 A N . 52752 1 853 . 1 . 1 83 83 TRP H H 1 7.364 0.005 . . . . . . . 83 W H . 52752 1 854 . 1 . 1 83 83 TRP HA H 1 3.901 0.011 . . . . . . . 83 W HA . 52752 1 855 . 1 . 1 83 83 TRP HB2 H 1 3.198 0.015 . . . . . . . 83 W HB2 . 52752 1 856 . 1 . 1 83 83 TRP HB3 H 1 2.910 0.000 . . . . . . . 83 W HB3 . 52752 1 857 . 1 . 1 83 83 TRP HD1 H 1 6.763 0.000 . . . . . . . 83 W HD1 . 52752 1 858 . 1 . 1 83 83 TRP HE1 H 1 9.162 0.000 . . . . . . . 83 W HE1 . 52752 1 859 . 1 . 1 83 83 TRP HZ2 H 1 7.423 0.009 . . . . . . . 83 W HZ2 . 52752 1 860 . 1 . 1 83 83 TRP HH2 H 1 7.154 0.000 . . . . . . . 83 W HH2 . 52752 1 861 . 1 . 1 83 83 TRP C C 13 176.348 0.034 . . . . . . . 83 W C . 52752 1 862 . 1 . 1 83 83 TRP CA C 13 59.409 0.153 . . . . . . . 83 W CA . 52752 1 863 . 1 . 1 83 83 TRP CB C 13 27.653 0.249 . . . . . . . 83 W CB . 52752 1 864 . 1 . 1 83 83 TRP CD1 C 13 124.096 0.000 . . . . . . . 83 W CD1 . 52752 1 865 . 1 . 1 83 83 TRP CZ2 C 13 111.709 0.067 . . . . . . . 83 W CZ2 . 52752 1 866 . 1 . 1 83 83 TRP CH2 C 13 122.136 0.000 . . . . . . . 83 W CH2 . 52752 1 867 . 1 . 1 83 83 TRP N N 15 122.942 0.030 . . . . . . . 83 W N . 52752 1 868 . 1 . 1 83 83 TRP NE1 N 15 126.803 0.000 . . . . . . . 83 W NE1 . 52752 1 869 . 1 . 1 84 84 ARG H H 1 6.018 0.008 . . . . . . . 84 R H . 52752 1 870 . 1 . 1 84 84 ARG HA H 1 3.388 0.013 . . . . . . . 84 R HA . 52752 1 871 . 1 . 1 84 84 ARG HB2 H 1 1.141 0.003 . . . . . . . 84 R HB2 . 52752 1 872 . 1 . 1 84 84 ARG HB3 H 1 -0.408 0.008 . . . . . . . 84 R HB3 . 52752 1 873 . 1 . 1 84 84 ARG HG2 H 1 1.133 0.002 . . . . . . . 84 R HG . 52752 1 874 . 1 . 1 84 84 ARG HG3 H 1 1.133 0.002 . . . . . . . 84 R HG . 52752 1 875 . 1 . 1 84 84 ARG HD2 H 1 2.959 0.006 . . . . . . . 84 R HD2 . 52752 1 876 . 1 . 1 84 84 ARG HD3 H 1 2.852 0.001 . . . . . . . 84 R HD3 . 52752 1 877 . 1 . 1 84 84 ARG C C 13 178.400 0.044 . . . . . . . 84 R C . 52752 1 878 . 1 . 1 84 84 ARG CA C 13 59.688 0.103 . . . . . . . 84 R CA . 52752 1 879 . 1 . 1 84 84 ARG CB C 13 28.783 0.205 . . . . . . . 84 R CB . 52752 1 880 . 1 . 1 84 84 ARG CG C 13 26.879 0.075 . . . . . . . 84 R CG . 52752 1 881 . 1 . 1 84 84 ARG CD C 13 43.398 0.000 . . . . . . . 84 R CD . 52752 1 882 . 1 . 1 84 84 ARG N N 15 124.071 0.058 . . . . . . . 84 R N . 52752 1 883 . 1 . 1 85 85 ALA H H 1 7.959 0.005 . . . . . . . 85 A H . 52752 1 884 . 1 . 1 85 85 ALA HA H 1 4.002 0.006 . . . . . . . 85 A HA . 52752 1 885 . 1 . 1 85 85 ALA HB1 H 1 1.289 0.007 . . . . . . . 85 A HB# . 52752 1 886 . 1 . 1 85 85 ALA HB2 H 1 1.289 0.007 . . . . . . . 85 A HB# . 52752 1 887 . 1 . 1 85 85 ALA HB3 H 1 1.289 0.007 . . . . . . . 85 A HB# . 52752 1 888 . 1 . 1 85 85 ALA C C 13 179.439 0.027 . . . . . . . 85 A C . 52752 1 889 . 1 . 1 85 85 ALA CA C 13 54.259 0.062 . . . . . . . 85 A CA . 52752 1 890 . 1 . 1 85 85 ALA CB C 13 18.425 0.150 . . . . . . . 85 A CB . 52752 1 891 . 1 . 1 85 85 ALA N N 15 122.421 0.049 . . . . . . . 85 A N . 52752 1 892 . 1 . 1 86 86 ARG H H 1 7.589 0.004 . . . . . . . 86 R H . 52752 1 893 . 1 . 1 86 86 ARG HA H 1 4.351 0.005 . . . . . . . 86 R HA . 52752 1 894 . 1 . 1 86 86 ARG HB2 H 1 2.293 0.010 . . . . . . . 86 R HB2 . 52752 1 895 . 1 . 1 86 86 ARG HB3 H 1 1.536 0.004 . . . . . . . 86 R HB3 . 52752 1 896 . 1 . 1 86 86 ARG HD2 H 1 3.202 0.006 . . . . . . . 86 R HD . 52752 1 897 . 1 . 1 86 86 ARG HD3 H 1 3.202 0.006 . . . . . . . 86 R HD . 52752 1 898 . 1 . 1 86 86 ARG C C 13 176.931 0.017 . . . . . . . 86 R C . 52752 1 899 . 1 . 1 86 86 ARG CA C 13 56.361 0.131 . . . . . . . 86 R CA . 52752 1 900 . 1 . 1 86 86 ARG CB C 13 31.024 0.101 . . . . . . . 86 R CB . 52752 1 901 . 1 . 1 86 86 ARG CG C 13 27.157 0.002 . . . . . . . 86 R CG . 52752 1 902 . 1 . 1 86 86 ARG CD C 13 43.507 0.122 . . . . . . . 86 R CD . 52752 1 903 . 1 . 1 86 86 ARG N N 15 112.715 0.024 . . . . . . . 86 R N . 52752 1 904 . 1 . 1 87 87 GLY H H 1 7.696 0.006 . . . . . . . 87 G H . 52752 1 905 . 1 . 1 87 87 GLY HA2 H 1 4.201 0.008 . . . . . . . 87 G HA2 . 52752 1 906 . 1 . 1 87 87 GLY HA3 H 1 3.965 0.007 . . . . . . . 87 G HA3 . 52752 1 907 . 1 . 1 87 87 GLY C C 13 173.993 0.013 . . . . . . . 87 G C . 52752 1 908 . 1 . 1 87 87 GLY CA C 13 46.178 0.086 . . . . . . . 87 G CA . 52752 1 909 . 1 . 1 87 87 GLY N N 15 109.021 0.031 . . . . . . . 87 G N . 52752 1 910 . 1 . 1 88 88 ALA H H 1 8.250 0.002 . . . . . . . 88 A H . 52752 1 911 . 1 . 1 88 88 ALA HA H 1 5.125 0.003 . . . . . . . 88 A HA . 52752 1 912 . 1 . 1 88 88 ALA HB1 H 1 1.516 0.007 . . . . . . . 88 A HB . 52752 1 913 . 1 . 1 88 88 ALA HB2 H 1 1.516 0.007 . . . . . . . 88 A HB . 52752 1 914 . 1 . 1 88 88 ALA HB3 H 1 1.516 0.007 . . . . . . . 88 A HB . 52752 1 915 . 1 . 1 88 88 ALA C C 13 176.844 0.009 . . . . . . . 88 A C . 52752 1 916 . 1 . 1 88 88 ALA CA C 13 52.413 0.128 . . . . . . . 88 A CA . 52752 1 917 . 1 . 1 88 88 ALA CB C 13 22.002 0.139 . . . . . . . 88 A CB . 52752 1 918 . 1 . 1 88 88 ALA N N 15 120.826 0.029 . . . . . . . 88 A N . 52752 1 919 . 1 . 1 89 89 THR H H 1 8.319 0.006 . . . . . . . 89 T H . 52752 1 920 . 1 . 1 89 89 THR HA H 1 4.451 0.004 . . . . . . . 89 T HA . 52752 1 921 . 1 . 1 89 89 THR HB H 1 3.928 0.007 . . . . . . . 89 T HB . 52752 1 922 . 1 . 1 89 89 THR HG21 H 1 1.097 0.006 . . . . . . . 89 T HG2# . 52752 1 923 . 1 . 1 89 89 THR HG22 H 1 1.097 0.006 . . . . . . . 89 T HG2# . 52752 1 924 . 1 . 1 89 89 THR HG23 H 1 1.097 0.006 . . . . . . . 89 T HG2# . 52752 1 925 . 1 . 1 89 89 THR C C 13 172.662 0.008 . . . . . . . 89 T C . 52752 1 926 . 1 . 1 89 89 THR CA C 13 60.575 0.218 . . . . . . . 89 T CA . 52752 1 927 . 1 . 1 89 89 THR CB C 13 72.035 0.278 . . . . . . . 89 T CB . 52752 1 928 . 1 . 1 89 89 THR CG2 C 13 21.301 0.015 . . . . . . . 89 T CG2 . 52752 1 929 . 1 . 1 89 89 THR N N 15 113.968 0.035 . . . . . . . 89 T N . 52752 1 930 . 1 . 1 90 90 LYS H H 1 8.130 0.004 . . . . . . . 90 K H . 52752 1 931 . 1 . 1 90 90 LYS C C 13 176.157 0.021 . . . . . . . 90 K C . 52752 1 932 . 1 . 1 90 90 LYS CA C 13 57.772 0.102 . . . . . . . 90 K CA . 52752 1 933 . 1 . 1 90 90 LYS CB C 13 32.567 0.079 . . . . . . . 90 K CB . 52752 1 934 . 1 . 1 90 90 LYS N N 15 126.093 0.086 . . . . . . . 90 K N . 52752 1 935 . 1 . 1 91 91 LYS H H 1 9.248 0.005 . . . . . . . 91 K H . 52752 1 936 . 1 . 1 91 91 LYS HA H 1 4.261 0.011 . . . . . . . 91 K HA . 52752 1 937 . 1 . 1 91 91 LYS HB2 H 1 1.217 0.019 . . . . . . . 91 K HB2 . 52752 1 938 . 1 . 1 91 91 LYS HB3 H 1 0.785 0.009 . . . . . . . 91 K HB3 . 52752 1 939 . 1 . 1 91 91 LYS HG2 H 1 0.494 0.003 . . . . . . . 91 K HG . 52752 1 940 . 1 . 1 91 91 LYS HG3 H 1 0.494 0.003 . . . . . . . 91 K HG . 52752 1 941 . 1 . 1 91 91 LYS HD2 H 1 0.784 0.002 . . . . . . . 91 K HD . 52752 1 942 . 1 . 1 91 91 LYS HD3 H 1 0.784 0.002 . . . . . . . 91 K HD . 52752 1 943 . 1 . 1 91 91 LYS HE2 H 1 2.230 0.007 . . . . . . . 91 K HE . 52752 1 944 . 1 . 1 91 91 LYS HE3 H 1 2.230 0.007 . . . . . . . 91 K HE . 52752 1 945 . 1 . 1 91 91 LYS C C 13 176.055 0.032 . . . . . . . 91 K C . 52752 1 946 . 1 . 1 91 91 LYS CA C 13 55.151 0.173 . . . . . . . 91 K CA . 52752 1 947 . 1 . 1 91 91 LYS CB C 13 33.099 0.158 . . . . . . . 91 K CB . 52752 1 948 . 1 . 1 91 91 LYS CG C 13 23.770 0.094 . . . . . . . 91 K CG . 52752 1 949 . 1 . 1 91 91 LYS CD C 13 27.886 0.056 . . . . . . . 91 K CD . 52752 1 950 . 1 . 1 91 91 LYS CE C 13 41.509 0.164 . . . . . . . 91 K CE . 52752 1 951 . 1 . 1 91 91 LYS N N 15 127.735 0.031 . . . . . . . 91 K N . 52752 1 952 . 1 . 1 92 92 GLY H H 1 7.669 0.008 . . . . . . . 92 G H . 52752 1 953 . 1 . 1 92 92 GLY HA2 H 1 4.153 0.001 . . . . . . . 92 G HA2 . 52752 1 954 . 1 . 1 92 92 GLY C C 13 171.465 0.005 . . . . . . . 92 G C . 52752 1 955 . 1 . 1 92 92 GLY CA C 13 45.460 0.067 . . . . . . . 92 G CA . 52752 1 956 . 1 . 1 92 92 GLY N N 15 107.119 0.044 . . . . . . . 92 G N . 52752 1 957 . 1 . 1 93 93 THR H H 1 8.392 0.005 . . . . . . . 93 T H . 52752 1 958 . 1 . 1 93 93 THR HA H 1 5.055 0.007 . . . . . . . 93 T HA . 52752 1 959 . 1 . 1 93 93 THR HB H 1 4.011 0.010 . . . . . . . 93 T HB . 52752 1 960 . 1 . 1 93 93 THR HG21 H 1 1.239 0.000 . . . . . . . 93 T HG2# . 52752 1 961 . 1 . 1 93 93 THR HG22 H 1 1.239 0.000 . . . . . . . 93 T HG2# . 52752 1 962 . 1 . 1 93 93 THR HG23 H 1 1.239 0.000 . . . . . . . 93 T HG2# . 52752 1 963 . 1 . 1 93 93 THR C C 13 173.988 0.004 . . . . . . . 93 T C . 52752 1 964 . 1 . 1 93 93 THR CA C 13 60.967 0.125 . . . . . . . 93 T CA . 52752 1 965 . 1 . 1 93 93 THR CB C 13 72.273 0.084 . . . . . . . 93 T CB . 52752 1 966 . 1 . 1 93 93 THR CG2 C 13 22.113 0.065 . . . . . . . 93 T CG2 . 52752 1 967 . 1 . 1 93 93 THR N N 15 114.506 0.028 . . . . . . . 93 T N . 52752 1 968 . 1 . 1 94 94 VAL H H 1 8.575 0.006 . . . . . . . 94 V H . 52752 1 969 . 1 . 1 94 94 VAL HA H 1 4.561 0.006 . . . . . . . 94 V HA . 52752 1 970 . 1 . 1 94 94 VAL HB H 1 2.650 0.006 . . . . . . . 94 V HB . 52752 1 971 . 1 . 1 94 94 VAL HG11 H 1 0.918 0.005 . . . . . . . 94 V HG1# . 52752 1 972 . 1 . 1 94 94 VAL HG12 H 1 0.918 0.005 . . . . . . . 94 V HG1# . 52752 1 973 . 1 . 1 94 94 VAL HG13 H 1 0.918 0.005 . . . . . . . 94 V HG1# . 52752 1 974 . 1 . 1 94 94 VAL HG21 H 1 0.857 0.006 . . . . . . . 94 V HG2# . 52752 1 975 . 1 . 1 94 94 VAL HG22 H 1 0.857 0.006 . . . . . . . 94 V HG2# . 52752 1 976 . 1 . 1 94 94 VAL HG23 H 1 0.857 0.006 . . . . . . . 94 V HG2# . 52752 1 977 . 1 . 1 94 94 VAL C C 13 175.248 0.012 . . . . . . . 94 V C . 52752 1 978 . 1 . 1 94 94 VAL CA C 13 60.045 0.138 . . . . . . . 94 V CA . 52752 1 979 . 1 . 1 94 94 VAL CB C 13 31.791 0.156 . . . . . . . 94 V CB . 52752 1 980 . 1 . 1 94 94 VAL CG1 C 13 23.364 0.046 . . . . . . . 94 V CG1 . 52752 1 981 . 1 . 1 94 94 VAL CG2 C 13 19.888 0.028 . . . . . . . 94 V CG2 . 52752 1 982 . 1 . 1 94 94 VAL N N 15 117.547 0.044 . . . . . . . 94 V N . 52752 1 983 . 1 . 1 95 95 ALA H H 1 8.479 0.005 . . . . . . . 95 A H . 52752 1 984 . 1 . 1 95 95 ALA HA H 1 4.551 0.005 . . . . . . . 95 A HA . 52752 1 985 . 1 . 1 95 95 ALA HB1 H 1 1.389 0.005 . . . . . . . 95 A HB . 52752 1 986 . 1 . 1 95 95 ALA HB2 H 1 1.389 0.005 . . . . . . . 95 A HB . 52752 1 987 . 1 . 1 95 95 ALA HB3 H 1 1.389 0.005 . . . . . . . 95 A HB . 52752 1 988 . 1 . 1 95 95 ALA C C 13 177.218 0.000 . . . . . . . 95 A C . 52752 1 989 . 1 . 1 95 95 ALA CA C 13 50.615 0.065 . . . . . . . 95 A CA . 52752 1 990 . 1 . 1 95 95 ALA CB C 13 17.510 0.053 . . . . . . . 95 A CB . 52752 1 991 . 1 . 1 95 95 ALA N N 15 125.920 0.047 . . . . . . . 95 A N . 52752 1 992 . 1 . 1 96 96 PRO HA H 1 4.169 0.006 . . . . . . . 96 P HA . 52752 1 993 . 1 . 1 96 96 PRO HB2 H 1 2.363 0.005 . . . . . . . 96 P HB2 . 52752 1 994 . 1 . 1 96 96 PRO HB3 H 1 1.909 0.008 . . . . . . . 96 P HB3 . 52752 1 995 . 1 . 1 96 96 PRO HG2 H 1 2.190 0.011 . . . . . . . 96 P HG2 . 52752 1 996 . 1 . 1 96 96 PRO HG3 H 1 2.062 0.010 . . . . . . . 96 P HG3 . 52752 1 997 . 1 . 1 96 96 PRO HD2 H 1 3.846 0.005 . . . . . . . 96 P HD . 52752 1 998 . 1 . 1 96 96 PRO HD3 H 1 3.846 0.005 . . . . . . . 96 P HD . 52752 1 999 . 1 . 1 96 96 PRO C C 13 179.405 0.000 . . . . . . . 96 P C . 52752 1 1000 . 1 . 1 96 96 PRO CA C 13 65.974 0.047 . . . . . . . 96 P CA . 52752 1 1001 . 1 . 1 96 96 PRO CB C 13 31.607 0.073 . . . . . . . 96 P CB . 52752 1 1002 . 1 . 1 96 96 PRO CG C 13 27.748 0.044 . . . . . . . 96 P CG . 52752 1 1003 . 1 . 1 96 96 PRO CD C 13 50.193 0.048 . . . . . . . 96 P CD . 52752 1 1004 . 1 . 1 97 97 GLU H H 1 9.549 0.005 . . . . . . . 97 E H . 52752 1 1005 . 1 . 1 97 97 GLU HA H 1 4.017 0.015 . . . . . . . 97 E HA . 52752 1 1006 . 1 . 1 97 97 GLU HB2 H 1 1.984 0.005 . . . . . . . 97 E HB . 52752 1 1007 . 1 . 1 97 97 GLU HB3 H 1 1.984 0.005 . . . . . . . 97 E HB . 52752 1 1008 . 1 . 1 97 97 GLU HG2 H 1 2.301 0.002 . . . . . . . 97 E HG2 . 52752 1 1009 . 1 . 1 97 97 GLU HG3 H 1 2.269 0.001 . . . . . . . 97 E HG3 . 52752 1 1010 . 1 . 1 97 97 GLU C C 13 179.635 0.060 . . . . . . . 97 E C . 52752 1 1011 . 1 . 1 97 97 GLU CA C 13 59.911 0.072 . . . . . . . 97 E CA . 52752 1 1012 . 1 . 1 97 97 GLU CB C 13 28.564 0.131 . . . . . . . 97 E CB . 52752 1 1013 . 1 . 1 97 97 GLU CG C 13 36.499 0.066 . . . . . . . 97 E CG . 52752 1 1014 . 1 . 1 97 97 GLU N N 15 116.093 0.032 . . . . . . . 97 E N . 52752 1 1015 . 1 . 1 98 98 GLU H H 1 7.203 0.006 . . . . . . . 98 E H . 52752 1 1016 . 1 . 1 98 98 GLU HA H 1 3.930 0.008 . . . . . . . 98 E HA . 52752 1 1017 . 1 . 1 98 98 GLU HB2 H 1 2.449 0.000 . . . . . . . 98 E HB2 . 52752 1 1018 . 1 . 1 98 98 GLU HB3 H 1 1.655 0.003 . . . . . . . 98 E HB3 . 52752 1 1019 . 1 . 1 98 98 GLU HG2 H 1 2.560 0.005 . . . . . . . 98 E HG2 . 52752 1 1020 . 1 . 1 98 98 GLU HG3 H 1 2.242 0.000 . . . . . . . 98 E HG3 . 52752 1 1021 . 1 . 1 98 98 GLU C C 13 178.319 0.035 . . . . . . . 98 E C . 52752 1 1022 . 1 . 1 98 98 GLU CA C 13 58.672 0.076 . . . . . . . 98 E CA . 52752 1 1023 . 1 . 1 98 98 GLU CB C 13 28.397 0.155 . . . . . . . 98 E CB . 52752 1 1024 . 1 . 1 98 98 GLU CG C 13 36.463 0.148 . . . . . . . 98 E CG . 52752 1 1025 . 1 . 1 98 98 GLU N N 15 119.996 0.029 . . . . . . . 98 E N . 52752 1 1026 . 1 . 1 99 99 LEU H H 1 7.778 0.006 . . . . . . . 99 L H . 52752 1 1027 . 1 . 1 99 99 LEU HA H 1 3.850 0.009 . . . . . . . 99 L HA . 52752 1 1028 . 1 . 1 99 99 LEU HB2 H 1 1.957 0.007 . . . . . . . 99 L HB2 . 52752 1 1029 . 1 . 1 99 99 LEU HB3 H 1 1.356 0.009 . . . . . . . 99 L HB3 . 52752 1 1030 . 1 . 1 99 99 LEU HG H 1 1.527 0.004 . . . . . . . 99 L HG . 52752 1 1031 . 1 . 1 99 99 LEU HD21 H 1 0.802 0.029 . . . . . . . 99 L HD2# . 52752 1 1032 . 1 . 1 99 99 LEU HD22 H 1 0.802 0.029 . . . . . . . 99 L HD2# . 52752 1 1033 . 1 . 1 99 99 LEU HD23 H 1 0.802 0.029 . . . . . . . 99 L HD2# . 52752 1 1034 . 1 . 1 99 99 LEU C C 13 178.736 0.046 . . . . . . . 99 L C . 52752 1 1035 . 1 . 1 99 99 LEU CA C 13 57.884 0.142 . . . . . . . 99 L CA . 52752 1 1036 . 1 . 1 99 99 LEU CB C 13 41.603 0.085 . . . . . . . 99 L CB . 52752 1 1037 . 1 . 1 99 99 LEU CG C 13 26.628 0.033 . . . . . . . 99 L CG . 52752 1 1038 . 1 . 1 99 99 LEU CD1 C 13 25.222 0.204 . . . . . . . 99 L CD1 . 52752 1 1039 . 1 . 1 99 99 LEU CD2 C 13 24.207 0.007 . . . . . . . 99 L CD2 . 52752 1 1040 . 1 . 1 99 99 LEU N N 15 120.069 0.091 . . . . . . . 99 L N . 52752 1 1041 . 1 . 1 100 100 GLN H H 1 8.101 0.008 . . . . . . . 100 Q H . 52752 1 1042 . 1 . 1 100 100 GLN HA H 1 3.865 0.009 . . . . . . . 100 Q HA . 52752 1 1043 . 1 . 1 100 100 GLN HB2 H 1 2.058 0.003 . . . . . . . 100 Q HB2 . 52752 1 1044 . 1 . 1 100 100 GLN HG2 H 1 2.415 0.009 . . . . . . . 100 Q HG2 . 52752 1 1045 . 1 . 1 100 100 GLN HG3 H 1 2.391 0.008 . . . . . . . 100 Q HG3 . 52752 1 1046 . 1 . 1 100 100 GLN C C 13 178.512 0.011 . . . . . . . 100 Q C . 52752 1 1047 . 1 . 1 100 100 GLN CA C 13 58.772 0.066 . . . . . . . 100 Q CA . 52752 1 1048 . 1 . 1 100 100 GLN CB C 13 27.888 0.114 . . . . . . . 100 Q CB . 52752 1 1049 . 1 . 1 100 100 GLN CG C 13 33.765 0.060 . . . . . . . 100 Q CG . 52752 1 1050 . 1 . 1 100 100 GLN N N 15 115.828 0.037 . . . . . . . 100 Q N . 52752 1 1051 . 1 . 1 101 101 LEU H H 1 7.495 0.004 . . . . . . . 101 L H . 52752 1 1052 . 1 . 1 101 101 LEU HA H 1 4.160 0.004 . . . . . . . 101 L HA . 52752 1 1053 . 1 . 1 101 101 LEU HB2 H 1 1.844 0.007 . . . . . . . 101 L HB2 . 52752 1 1054 . 1 . 1 101 101 LEU HB3 H 1 1.661 0.006 . . . . . . . 101 L HB3 . 52752 1 1055 . 1 . 1 101 101 LEU HG H 1 1.668 0.001 . . . . . . . 101 L HG . 52752 1 1056 . 1 . 1 101 101 LEU HD11 H 1 0.924 0.009 . . . . . . . 101 L HD# . 52752 1 1057 . 1 . 1 101 101 LEU HD12 H 1 0.924 0.009 . . . . . . . 101 L HD# . 52752 1 1058 . 1 . 1 101 101 LEU HD13 H 1 0.924 0.009 . . . . . . . 101 L HD# . 52752 1 1059 . 1 . 1 101 101 LEU HD21 H 1 0.924 0.009 . . . . . . . 101 L HD# . 52752 1 1060 . 1 . 1 101 101 LEU HD22 H 1 0.924 0.009 . . . . . . . 101 L HD# . 52752 1 1061 . 1 . 1 101 101 LEU HD23 H 1 0.924 0.009 . . . . . . . 101 L HD# . 52752 1 1062 . 1 . 1 101 101 LEU C C 13 178.946 0.023 . . . . . . . 101 L C . 52752 1 1063 . 1 . 1 101 101 LEU CA C 13 57.757 0.106 . . . . . . . 101 L CA . 52752 1 1064 . 1 . 1 101 101 LEU CB C 13 42.040 0.055 . . . . . . . 101 L CB . 52752 1 1065 . 1 . 1 101 101 LEU CG C 13 26.806 0.087 . . . . . . . 101 L CG . 52752 1 1066 . 1 . 1 101 101 LEU CD1 C 13 24.081 0.096 . . . . . . . 101 L CD1 . 52752 1 1067 . 1 . 1 101 101 LEU N N 15 121.502 0.026 . . . . . . . 101 L N . 52752 1 1068 . 1 . 1 102 102 ILE H H 1 7.999 0.003 . . . . . . . 102 I H . 52752 1 1069 . 1 . 1 102 102 ILE HA H 1 3.408 0.004 . . . . . . . 102 I HA . 52752 1 1070 . 1 . 1 102 102 ILE HB H 1 1.993 0.004 . . . . . . . 102 I HB . 52752 1 1071 . 1 . 1 102 102 ILE HG12 H 1 2.098 0.007 . . . . . . . 102 I HG12 . 52752 1 1072 . 1 . 1 102 102 ILE HG21 H 1 0.852 0.010 . . . . . . . 102 I HG2 . 52752 1 1073 . 1 . 1 102 102 ILE HG22 H 1 0.852 0.010 . . . . . . . 102 I HG2 . 52752 1 1074 . 1 . 1 102 102 ILE HG23 H 1 0.852 0.010 . . . . . . . 102 I HG2 . 52752 1 1075 . 1 . 1 102 102 ILE HD11 H 1 0.649 0.008 . . . . . . . 102 I HD . 52752 1 1076 . 1 . 1 102 102 ILE HD12 H 1 0.649 0.008 . . . . . . . 102 I HD . 52752 1 1077 . 1 . 1 102 102 ILE HD13 H 1 0.649 0.008 . . . . . . . 102 I HD . 52752 1 1078 . 1 . 1 102 102 ILE C C 13 177.558 0.011 . . . . . . . 102 I C . 52752 1 1079 . 1 . 1 102 102 ILE CA C 13 66.374 0.138 . . . . . . . 102 I CA . 52752 1 1080 . 1 . 1 102 102 ILE CB C 13 38.287 0.081 . . . . . . . 102 I CB . 52752 1 1081 . 1 . 1 102 102 ILE CG1 C 13 29.851 0.027 . . . . . . . 102 I CG1 . 52752 1 1082 . 1 . 1 102 102 ILE CG2 C 13 18.806 0.083 . . . . . . . 102 I CG2 . 52752 1 1083 . 1 . 1 102 102 ILE CD1 C 13 13.957 0.010 . . . . . . . 102 I CD1 . 52752 1 1084 . 1 . 1 102 102 ILE N N 15 118.919 0.048 . . . . . . . 102 I N . 52752 1 1085 . 1 . 1 103 103 LYS H H 1 8.026 0.007 . . . . . . . 103 K H . 52752 1 1086 . 1 . 1 103 103 LYS HA H 1 3.678 0.006 . . . . . . . 103 K HA . 52752 1 1087 . 1 . 1 103 103 LYS HB2 H 1 1.805 0.005 . . . . . . . 103 K HB2 . 52752 1 1088 . 1 . 1 103 103 LYS HD2 H 1 1.585 0.000 . . . . . . . 103 K HD . 52752 1 1089 . 1 . 1 103 103 LYS HD3 H 1 1.585 0.000 . . . . . . . 103 K HD . 52752 1 1090 . 1 . 1 103 103 LYS HE2 H 1 2.902 0.000 . . . . . . . 103 K HE . 52752 1 1091 . 1 . 1 103 103 LYS HE3 H 1 2.902 0.000 . . . . . . . 103 K HE . 52752 1 1092 . 1 . 1 103 103 LYS C C 13 178.373 0.022 . . . . . . . 103 K C . 52752 1 1093 . 1 . 1 103 103 LYS CA C 13 60.891 0.133 . . . . . . . 103 K CA . 52752 1 1094 . 1 . 1 103 103 LYS CB C 13 32.460 0.068 . . . . . . . 103 K CB . 52752 1 1095 . 1 . 1 103 103 LYS CG C 13 27.396 0.000 . . . . . . . 103 K CG . 52752 1 1096 . 1 . 1 103 103 LYS CD C 13 29.963 0.000 . . . . . . . 103 K CD . 52752 1 1097 . 1 . 1 103 103 LYS CE C 13 42.401 0.164 . . . . . . . 103 K CE . 52752 1 1098 . 1 . 1 103 103 LYS N N 15 117.014 0.054 . . . . . . . 103 K N . 52752 1 1099 . 1 . 1 104 104 ALA H H 1 8.353 0.004 . . . . . . . 104 A H . 52752 1 1100 . 1 . 1 104 104 ALA HA H 1 4.034 0.003 . . . . . . . 104 A HA . 52752 1 1101 . 1 . 1 104 104 ALA HB1 H 1 1.420 0.008 . . . . . . . 104 A HB# . 52752 1 1102 . 1 . 1 104 104 ALA HB2 H 1 1.420 0.008 . . . . . . . 104 A HB# . 52752 1 1103 . 1 . 1 104 104 ALA HB3 H 1 1.420 0.008 . . . . . . . 104 A HB# . 52752 1 1104 . 1 . 1 104 104 ALA C C 13 180.994 0.038 . . . . . . . 104 A C . 52752 1 1105 . 1 . 1 104 104 ALA CA C 13 55.073 0.102 . . . . . . . 104 A CA . 52752 1 1106 . 1 . 1 104 104 ALA CB C 13 17.837 0.115 . . . . . . . 104 A CB . 52752 1 1107 . 1 . 1 104 104 ALA N N 15 121.925 0.037 . . . . . . . 104 A N . 52752 1 1108 . 1 . 1 105 105 LYS H H 1 7.808 0.004 . . . . . . . 105 K H . 52752 1 1109 . 1 . 1 105 105 LYS HA H 1 3.698 0.008 . . . . . . . 105 K HA . 52752 1 1110 . 1 . 1 105 105 LYS HB2 H 1 1.922 0.002 . . . . . . . 105 K HB2 . 52752 1 1111 . 1 . 1 105 105 LYS HG2 H 1 1.543 0.000 . . . . . . . 105 K HG2 . 52752 1 1112 . 1 . 1 105 105 LYS HG3 H 1 1.034 0.006 . . . . . . . 105 K HG3 . 52752 1 1113 . 1 . 1 105 105 LYS HD2 H 1 1.468 0.000 . . . . . . . 105 K HD2 . 52752 1 1114 . 1 . 1 105 105 LYS HD3 H 1 1.225 0.001 . . . . . . . 105 K HD3 . 52752 1 1115 . 1 . 1 105 105 LYS HE2 H 1 2.768 0.005 . . . . . . . 105 K HE2 . 52752 1 1116 . 1 . 1 105 105 LYS C C 13 178.342 0.032 . . . . . . . 105 K C . 52752 1 1117 . 1 . 1 105 105 LYS CA C 13 59.848 0.037 . . . . . . . 105 K CA . 52752 1 1118 . 1 . 1 105 105 LYS CB C 13 32.619 0.149 . . . . . . . 105 K CB . 52752 1 1119 . 1 . 1 105 105 LYS CG C 13 26.641 0.041 . . . . . . . 105 K CG . 52752 1 1120 . 1 . 1 105 105 LYS CD C 13 29.656 0.160 . . . . . . . 105 K CD . 52752 1 1121 . 1 . 1 105 105 LYS CE C 13 42.438 0.084 . . . . . . . 105 K CE . 52752 1 1122 . 1 . 1 105 105 LYS N N 15 117.729 0.021 . . . . . . . 105 K N . 52752 1 1123 . 1 . 1 106 106 ILE H H 1 7.905 0.007 . . . . . . . 106 I H . 52752 1 1124 . 1 . 1 106 106 ILE HA H 1 3.356 0.009 . . . . . . . 106 I HA . 52752 1 1125 . 1 . 1 106 106 ILE HB H 1 1.717 0.008 . . . . . . . 106 I HB . 52752 1 1126 . 1 . 1 106 106 ILE HG12 H 1 0.911 0.004 . . . . . . . 106 I HG1 . 52752 1 1127 . 1 . 1 106 106 ILE HG13 H 1 0.911 0.004 . . . . . . . 106 I HG1 . 52752 1 1128 . 1 . 1 106 106 ILE HG21 H 1 0.611 0.005 . . . . . . . 106 I HG2 . 52752 1 1129 . 1 . 1 106 106 ILE HG22 H 1 0.611 0.005 . . . . . . . 106 I HG2 . 52752 1 1130 . 1 . 1 106 106 ILE HG23 H 1 0.611 0.005 . . . . . . . 106 I HG2 . 52752 1 1131 . 1 . 1 106 106 ILE HD11 H 1 0.637 0.001 . . . . . . . 106 I HD1 . 52752 1 1132 . 1 . 1 106 106 ILE HD12 H 1 0.637 0.001 . . . . . . . 106 I HD1 . 52752 1 1133 . 1 . 1 106 106 ILE HD13 H 1 0.637 0.001 . . . . . . . 106 I HD1 . 52752 1 1134 . 1 . 1 106 106 ILE C C 13 177.878 0.005 . . . . . . . 106 I C . 52752 1 1135 . 1 . 1 106 106 ILE CA C 13 66.146 0.142 . . . . . . . 106 I CA . 52752 1 1136 . 1 . 1 106 106 ILE CB C 13 37.521 0.113 . . . . . . . 106 I CB . 52752 1 1137 . 1 . 1 106 106 ILE CG1 C 13 30.047 0.029 . . . . . . . 106 I CG1 . 52752 1 1138 . 1 . 1 106 106 ILE CG2 C 13 17.132 0.082 . . . . . . . 106 I CG2 . 52752 1 1139 . 1 . 1 106 106 ILE CD1 C 13 15.743 0.047 . . . . . . . 106 I CD1 . 52752 1 1140 . 1 . 1 106 106 ILE N N 15 120.108 0.060 . . . . . . . 106 I N . 52752 1 1141 . 1 . 1 107 107 ASN H H 1 8.049 0.003 . . . . . . . 107 N H . 52752 1 1142 . 1 . 1 107 107 ASN HA H 1 4.235 0.004 . . . . . . . 107 N HA . 52752 1 1143 . 1 . 1 107 107 ASN HB2 H 1 2.764 0.006 . . . . . . . 107 N HB2 . 52752 1 1144 . 1 . 1 107 107 ASN HB3 H 1 2.620 0.009 . . . . . . . 107 N HB3 . 52752 1 1145 . 1 . 1 107 107 ASN HD21 H 1 7.014 0.007 . . . . . . . 107 N HD21 . 52752 1 1146 . 1 . 1 107 107 ASN HD22 H 1 7.350 0.000 . . . . . . . 107 N HD22 . 52752 1 1147 . 1 . 1 107 107 ASN C C 13 178.051 0.031 . . . . . . . 107 N C . 52752 1 1148 . 1 . 1 107 107 ASN CA C 13 56.701 0.191 . . . . . . . 107 N CA . 52752 1 1149 . 1 . 1 107 107 ASN CB C 13 39.074 0.111 . . . . . . . 107 N CB . 52752 1 1150 . 1 . 1 107 107 ASN N N 15 117.254 0.056 . . . . . . . 107 N N . 52752 1 1151 . 1 . 1 107 107 ASN ND2 N 15 111.573 0.003 . . . . . . . 107 N ND2 . 52752 1 1152 . 1 . 1 108 108 VAL H H 1 7.276 0.004 . . . . . . . 108 V H . 52752 1 1153 . 1 . 1 108 108 VAL HA H 1 3.657 0.004 . . . . . . . 108 V HA . 52752 1 1154 . 1 . 1 108 108 VAL HB H 1 1.808 0.017 . . . . . . . 108 V HB . 52752 1 1155 . 1 . 1 108 108 VAL HG11 H 1 0.555 0.002 . . . . . . . 108 V HG1# . 52752 1 1156 . 1 . 1 108 108 VAL HG12 H 1 0.555 0.002 . . . . . . . 108 V HG1# . 52752 1 1157 . 1 . 1 108 108 VAL HG13 H 1 0.555 0.002 . . . . . . . 108 V HG1# . 52752 1 1158 . 1 . 1 108 108 VAL HG21 H 1 0.154 0.004 . . . . . . . 108 V HG2# . 52752 1 1159 . 1 . 1 108 108 VAL HG22 H 1 0.154 0.004 . . . . . . . 108 V HG2# . 52752 1 1160 . 1 . 1 108 108 VAL HG23 H 1 0.154 0.004 . . . . . . . 108 V HG2# . 52752 1 1161 . 1 . 1 108 108 VAL C C 13 176.845 0.011 . . . . . . . 108 V C . 52752 1 1162 . 1 . 1 108 108 VAL CA C 13 65.513 0.048 . . . . . . . 108 V CA . 52752 1 1163 . 1 . 1 108 108 VAL CB C 13 31.264 0.073 . . . . . . . 108 V CB . 52752 1 1164 . 1 . 1 108 108 VAL CG1 C 13 21.979 0.063 . . . . . . . 108 V CG1 . 52752 1 1165 . 1 . 1 108 108 VAL CG2 C 13 20.621 0.080 . . . . . . . 108 V CG2 . 52752 1 1166 . 1 . 1 108 108 VAL N N 15 118.688 0.036 . . . . . . . 108 V N . 52752 1 1167 . 1 . 1 109 109 LEU H H 1 7.232 0.007 . . . . . . . 109 L H . 52752 1 1168 . 1 . 1 109 109 LEU HA H 1 4.220 0.008 . . . . . . . 109 L HA . 52752 1 1169 . 1 . 1 109 109 LEU HB2 H 1 1.703 0.009 . . . . . . . 109 L HB2 . 52752 1 1170 . 1 . 1 109 109 LEU HB3 H 1 1.497 0.008 . . . . . . . 109 L HB3 . 52752 1 1171 . 1 . 1 109 109 LEU HG H 1 1.222 0.004 . . . . . . . 109 L HG . 52752 1 1172 . 1 . 1 109 109 LEU HD11 H 1 0.219 0.008 . . . . . . . 109 L HD1 . 52752 1 1173 . 1 . 1 109 109 LEU HD12 H 1 0.219 0.008 . . . . . . . 109 L HD1 . 52752 1 1174 . 1 . 1 109 109 LEU HD13 H 1 0.219 0.008 . . . . . . . 109 L HD1 . 52752 1 1175 . 1 . 1 109 109 LEU HD21 H 1 0.176 0.003 . . . . . . . 109 L HD2 . 52752 1 1176 . 1 . 1 109 109 LEU HD22 H 1 0.176 0.003 . . . . . . . 109 L HD2 . 52752 1 1177 . 1 . 1 109 109 LEU HD23 H 1 0.176 0.003 . . . . . . . 109 L HD2 . 52752 1 1178 . 1 . 1 109 109 LEU C C 13 176.763 0.012 . . . . . . . 109 L C . 52752 1 1179 . 1 . 1 109 109 LEU CA C 13 57.552 0.095 . . . . . . . 109 L CA . 52752 1 1180 . 1 . 1 109 109 LEU CB C 13 43.076 0.118 . . . . . . . 109 L CB . 52752 1 1181 . 1 . 1 109 109 LEU CG C 13 26.468 0.099 . . . . . . . 109 L CG . 52752 1 1182 . 1 . 1 109 109 LEU CD1 C 13 25.279 0.058 . . . . . . . 109 L CD1 . 52752 1 1183 . 1 . 1 109 109 LEU CD2 C 13 23.376 0.044 . . . . . . . 109 L CD2 . 52752 1 1184 . 1 . 1 109 109 LEU N N 15 120.289 0.047 . . . . . . . 109 L N . 52752 1 1185 . 1 . 1 110 110 ILE H H 1 7.689 0.008 . . . . . . . 110 I H . 52752 1 1186 . 1 . 1 110 110 ILE HA H 1 4.372 0.006 . . . . . . . 110 I HA . 52752 1 1187 . 1 . 1 110 110 ILE HB H 1 1.976 0.003 . . . . . . . 110 I HB . 52752 1 1188 . 1 . 1 110 110 ILE HG12 H 1 1.236 0.005 . . . . . . . 110 I HG12 . 52752 1 1189 . 1 . 1 110 110 ILE HG13 H 1 0.969 0.002 . . . . . . . 110 I HG13 . 52752 1 1190 . 1 . 1 110 110 ILE HG21 H 1 0.637 0.002 . . . . . . . 110 I HG2# . 52752 1 1191 . 1 . 1 110 110 ILE HG22 H 1 0.637 0.002 . . . . . . . 110 I HG2# . 52752 1 1192 . 1 . 1 110 110 ILE HG23 H 1 0.637 0.002 . . . . . . . 110 I HG2# . 52752 1 1193 . 1 . 1 110 110 ILE HD11 H 1 0.585 0.009 . . . . . . . 110 I HD1# . 52752 1 1194 . 1 . 1 110 110 ILE HD12 H 1 0.585 0.009 . . . . . . . 110 I HD1# . 52752 1 1195 . 1 . 1 110 110 ILE HD13 H 1 0.585 0.009 . . . . . . . 110 I HD1# . 52752 1 1196 . 1 . 1 110 110 ILE C C 13 175.521 0.008 . . . . . . . 110 I C . 52752 1 1197 . 1 . 1 110 110 ILE CA C 13 61.092 0.094 . . . . . . . 110 I CA . 52752 1 1198 . 1 . 1 110 110 ILE CB C 13 39.149 0.097 . . . . . . . 110 I CB . 52752 1 1199 . 1 . 1 110 110 ILE CG1 C 13 26.266 0.060 . . . . . . . 110 I CG1 . 52752 1 1200 . 1 . 1 110 110 ILE CG2 C 13 18.733 0.039 . . . . . . . 110 I CG2 . 52752 1 1201 . 1 . 1 110 110 ILE CD1 C 13 13.766 0.082 . . . . . . . 110 I CD1 . 52752 1 1202 . 1 . 1 110 110 ILE N N 15 107.878 0.044 . . . . . . . 110 I N . 52752 1 1203 . 1 . 1 111 111 GLY H H 1 7.638 0.004 . . . . . . . 111 G H . 52752 1 1204 . 1 . 1 111 111 GLY HA2 H 1 3.729 0.073 . . . . . . . 111 G HA . 52752 1 1205 . 1 . 1 111 111 GLY HA3 H 1 3.729 0.073 . . . . . . . 111 G HA . 52752 1 1206 . 1 . 1 111 111 GLY C C 13 179.666 0.000 . . . . . . . 111 G C . 52752 1 1207 . 1 . 1 111 111 GLY CA C 13 46.962 0.062 . . . . . . . 111 G CA . 52752 1 1208 . 1 . 1 111 111 GLY N N 15 115.786 0.023 . . . . . . . 111 G N . 52752 1 stop_ save_