data_31007 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31007 _Entry.Title ; Evolution avoids a pathological stabilizing interaction in the immune protein S100A9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-28 _Entry.Accession_date 2022-03-28 _Entry.Last_release_date 2022-04-26 _Entry.Original_release_date 2022-04-26 _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 NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Reardon P. N. . . 31007 2 J. Harman J. L. . . 31007 3 S. Costello S. M. . . 31007 4 G. Warren G. D. . . 31007 5 S. Phillips S. R. . . 31007 6 P. Connor P. J. . . 31007 7 S. Marqusee S. . . . 31007 8 M. Harms M. J. . . 31007 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'S100A9; calcium binding; S100; signaling' . 31007 'SIGNALING PROTEIN' . 31007 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31007 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 343 31007 '15N chemical shifts' 86 31007 '1H chemical shifts' 609 31007 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-11-01 2022-03-28 update BMRB 'update entry citation' 31007 1 . . 2022-09-22 2022-03-28 original author 'original release' 31007 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UI5 'BMRB Entry Tracking System' 31007 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31007 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36194634 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Evolution avoids a pathological stabilizing interaction in the immune protein S100A9 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 119 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e2208029119 _Citation.Page_last e2208029119 _Citation.Year 2022 _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 J. Harman J. L. . . 31007 1 2 P. Reardon P. N. . . 31007 1 3 S. Costello S. M. . . 31007 1 4 G. Warren G. D. . . 31007 1 5 S. Phillips S. R. . . 31007 1 6 P. Connor P. J. . . 31007 1 7 S. Marqusee S. . . . 31007 1 8 M. Harms M. J. . . 31007 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31007 _Assembly.ID 1 _Assembly.Name 'Protein S100-A9' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31007 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31007 1 3 unit_3 2 $entity_CA C A no . . . . . . 31007 1 4 unit_4 2 $entity_CA D A no . . . . . . 31007 1 5 unit_5 2 $entity_CA E B no . . . . . . 31007 1 6 unit_6 2 $entity_CA F B no . . . . . . 31007 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31007 _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 A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTSKMSQLERNIETIINTFH QYSVKLGHPDTLNQGEFKEL VRKDLQNFLKKENKNEKVIE HIFEDLDTNADKQLSFEEFI MLMARLTWASHEKMHEGDEG PGHHHKPGLGEGTP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C3S/M63F _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13263.934 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Calgranulin-B common 31007 1 'Calprotectin L1H subunit' common 31007 1 'Leukocyte L1 complex heavy chain' common 31007 1 MRP-14 common 31007 1 'Migration inhibitory factor-related protein 14' common 31007 1 'S100 calcium-binding protein A9' common 31007 1 p14 common 31007 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 . 31007 1 2 . THR . 31007 1 3 . SER . 31007 1 4 . LYS . 31007 1 5 . MET . 31007 1 6 . SER . 31007 1 7 . GLN . 31007 1 8 . LEU . 31007 1 9 . GLU . 31007 1 10 . ARG . 31007 1 11 . ASN . 31007 1 12 . ILE . 31007 1 13 . GLU . 31007 1 14 . THR . 31007 1 15 . ILE . 31007 1 16 . ILE . 31007 1 17 . ASN . 31007 1 18 . THR . 31007 1 19 . PHE . 31007 1 20 . HIS . 31007 1 21 . GLN . 31007 1 22 . TYR . 31007 1 23 . SER . 31007 1 24 . VAL . 31007 1 25 . LYS . 31007 1 26 . LEU . 31007 1 27 . GLY . 31007 1 28 . HIS . 31007 1 29 . PRO . 31007 1 30 . ASP . 31007 1 31 . THR . 31007 1 32 . LEU . 31007 1 33 . ASN . 31007 1 34 . GLN . 31007 1 35 . GLY . 31007 1 36 . GLU . 31007 1 37 . PHE . 31007 1 38 . LYS . 31007 1 39 . GLU . 31007 1 40 . LEU . 31007 1 41 . VAL . 31007 1 42 . ARG . 31007 1 43 . LYS . 31007 1 44 . ASP . 31007 1 45 . LEU . 31007 1 46 . GLN . 31007 1 47 . ASN . 31007 1 48 . PHE . 31007 1 49 . LEU . 31007 1 50 . LYS . 31007 1 51 . LYS . 31007 1 52 . GLU . 31007 1 53 . ASN . 31007 1 54 . LYS . 31007 1 55 . ASN . 31007 1 56 . GLU . 31007 1 57 . LYS . 31007 1 58 . VAL . 31007 1 59 . ILE . 31007 1 60 . GLU . 31007 1 61 . HIS . 31007 1 62 . ILE . 31007 1 63 . PHE . 31007 1 64 . GLU . 31007 1 65 . ASP . 31007 1 66 . LEU . 31007 1 67 . ASP . 31007 1 68 . THR . 31007 1 69 . ASN . 31007 1 70 . ALA . 31007 1 71 . ASP . 31007 1 72 . LYS . 31007 1 73 . GLN . 31007 1 74 . LEU . 31007 1 75 . SER . 31007 1 76 . PHE . 31007 1 77 . GLU . 31007 1 78 . GLU . 31007 1 79 . PHE . 31007 1 80 . ILE . 31007 1 81 . MET . 31007 1 82 . LEU . 31007 1 83 . MET . 31007 1 84 . ALA . 31007 1 85 . ARG . 31007 1 86 . LEU . 31007 1 87 . THR . 31007 1 88 . TRP . 31007 1 89 . ALA . 31007 1 90 . SER . 31007 1 91 . HIS . 31007 1 92 . GLU . 31007 1 93 . LYS . 31007 1 94 . MET . 31007 1 95 . HIS . 31007 1 96 . GLU . 31007 1 97 . GLY . 31007 1 98 . ASP . 31007 1 99 . GLU . 31007 1 100 . GLY . 31007 1 101 . PRO . 31007 1 102 . GLY . 31007 1 103 . HIS . 31007 1 104 . HIS . 31007 1 105 . HIS . 31007 1 106 . LYS . 31007 1 107 . PRO . 31007 1 108 . GLY . 31007 1 109 . LEU . 31007 1 110 . GLY . 31007 1 111 . GLU . 31007 1 112 . GLY . 31007 1 113 . THR . 31007 1 114 . PRO . 31007 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 31007 1 . THR 2 2 31007 1 . SER 3 3 31007 1 . LYS 4 4 31007 1 . MET 5 5 31007 1 . SER 6 6 31007 1 . GLN 7 7 31007 1 . LEU 8 8 31007 1 . GLU 9 9 31007 1 . ARG 10 10 31007 1 . ASN 11 11 31007 1 . ILE 12 12 31007 1 . GLU 13 13 31007 1 . THR 14 14 31007 1 . ILE 15 15 31007 1 . ILE 16 16 31007 1 . ASN 17 17 31007 1 . THR 18 18 31007 1 . PHE 19 19 31007 1 . HIS 20 20 31007 1 . GLN 21 21 31007 1 . TYR 22 22 31007 1 . SER 23 23 31007 1 . VAL 24 24 31007 1 . LYS 25 25 31007 1 . LEU 26 26 31007 1 . GLY 27 27 31007 1 . HIS 28 28 31007 1 . PRO 29 29 31007 1 . ASP 30 30 31007 1 . THR 31 31 31007 1 . LEU 32 32 31007 1 . ASN 33 33 31007 1 . GLN 34 34 31007 1 . GLY 35 35 31007 1 . GLU 36 36 31007 1 . PHE 37 37 31007 1 . LYS 38 38 31007 1 . GLU 39 39 31007 1 . LEU 40 40 31007 1 . VAL 41 41 31007 1 . ARG 42 42 31007 1 . LYS 43 43 31007 1 . ASP 44 44 31007 1 . LEU 45 45 31007 1 . GLN 46 46 31007 1 . ASN 47 47 31007 1 . PHE 48 48 31007 1 . LEU 49 49 31007 1 . LYS 50 50 31007 1 . LYS 51 51 31007 1 . GLU 52 52 31007 1 . ASN 53 53 31007 1 . LYS 54 54 31007 1 . ASN 55 55 31007 1 . GLU 56 56 31007 1 . LYS 57 57 31007 1 . VAL 58 58 31007 1 . ILE 59 59 31007 1 . GLU 60 60 31007 1 . HIS 61 61 31007 1 . ILE 62 62 31007 1 . PHE 63 63 31007 1 . GLU 64 64 31007 1 . ASP 65 65 31007 1 . LEU 66 66 31007 1 . ASP 67 67 31007 1 . THR 68 68 31007 1 . ASN 69 69 31007 1 . ALA 70 70 31007 1 . ASP 71 71 31007 1 . LYS 72 72 31007 1 . GLN 73 73 31007 1 . LEU 74 74 31007 1 . SER 75 75 31007 1 . PHE 76 76 31007 1 . GLU 77 77 31007 1 . GLU 78 78 31007 1 . PHE 79 79 31007 1 . ILE 80 80 31007 1 . MET 81 81 31007 1 . LEU 82 82 31007 1 . MET 83 83 31007 1 . ALA 84 84 31007 1 . ARG 85 85 31007 1 . LEU 86 86 31007 1 . THR 87 87 31007 1 . TRP 88 88 31007 1 . ALA 89 89 31007 1 . SER 90 90 31007 1 . HIS 91 91 31007 1 . GLU 92 92 31007 1 . LYS 93 93 31007 1 . MET 94 94 31007 1 . HIS 95 95 31007 1 . GLU 96 96 31007 1 . GLY 97 97 31007 1 . ASP 98 98 31007 1 . GLU 99 99 31007 1 . GLY 100 100 31007 1 . PRO 101 101 31007 1 . GLY 102 102 31007 1 . HIS 103 103 31007 1 . HIS 104 104 31007 1 . HIS 105 105 31007 1 . LYS 106 106 31007 1 . PRO 107 107 31007 1 . GLY 108 108 31007 1 . LEU 109 109 31007 1 . GLY 110 110 31007 1 . GLU 111 111 31007 1 . GLY 112 112 31007 1 . THR 113 113 31007 1 . PRO 114 114 31007 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 31007 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 31007 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 31007 2 CA 'Three letter code' 31007 2 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 1 CA $chem_comp_CA 31007 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31007 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'S100A9, CAGB, CFAG, MRP14' . 31007 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31007 _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' . . 562 Escherichia coli . . . pET . . pETDuet-1 . . . 31007 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 31007 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 31007 CA InChI=1S/Ca/q+2 InChI InChI 1.03 31007 CA [Ca++] SMILES CACTVS 3.341 31007 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 31007 CA [Ca+2] SMILES ACDLabs 10.04 31007 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 31007 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31007 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 31007 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31007 CA 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 CA CA CA CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31007 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31007 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM TRIS, 100 mM sodium chloride, 10 mM calcium chloride, 1 mM [U-100% 13C; U-100% 15N] S100A9-M63F, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 31007 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31007 1 3 'calcium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 31007 1 4 S100A9-M63F '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 31007 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 31007 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 110 . mM 31007 1 pH 7.4 . pH 31007 1 pressure 1.01 . bar 31007 1 temperature 298 . K 31007 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31007 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31007 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31007 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31007 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 31007 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31007 2 'peak picking' . 31007 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 31007 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31007 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 800 . . . 31007 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31007 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 7 HN(CO)CACB no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 8 '3D 1H-13C 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 9 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 10 '2D HDCB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 11 '2D HECB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 1 13 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31007 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 31007 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31007 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31007 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31007 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 31007 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 31007 1 2 '2D 1H-13C HSQC' . . . 31007 1 3 '3D HNCA' . . . 31007 1 4 '3D HNCACB' . . . 31007 1 5 '3D HNCO' . . . 31007 1 6 '3D HN(CA)CO' . . . 31007 1 7 HN(CO)CACB . . . 31007 1 8 '3D 1H-13C 1H-15N NOESY' . . . 31007 1 9 '3D HNHA' . . . 31007 1 10 '2D HDCB' . . . 31007 1 11 '2D HECB' . . . 31007 1 12 '3D HCCH-TOCSY' . . . 31007 1 13 '3D CCH-TOCSY' . . . 31007 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 5 5 MET H H 1 8.087 0.020 . 1 . . . . A 5 MET H . 31007 1 2 . 1 . 1 5 5 MET HA H 1 4.411 0.020 . 1 . . . . A 5 MET HA . 31007 1 3 . 1 . 1 5 5 MET HB2 H 1 2.052 0.020 . 2 . . . . A 5 MET HB2 . 31007 1 4 . 1 . 1 5 5 MET HB3 H 1 1.839 0.020 . 2 . . . . A 5 MET HB3 . 31007 1 5 . 1 . 1 5 5 MET HG2 H 1 2.275 0.020 . 2 . . . . A 5 MET HG2 . 31007 1 6 . 1 . 1 5 5 MET HG3 H 1 2.499 0.020 . 2 . . . . A 5 MET HG3 . 31007 1 7 . 1 . 1 5 5 MET HE1 H 1 1.935 0.020 . 1 . . . . A 5 MET HE1 . 31007 1 8 . 1 . 1 5 5 MET HE2 H 1 1.935 0.020 . 1 . . . . A 5 MET HE2 . 31007 1 9 . 1 . 1 5 5 MET HE3 H 1 1.935 0.020 . 1 . . . . A 5 MET HE3 . 31007 1 10 . 1 . 1 5 5 MET C C 13 175.178 0.3 . 1 . . . . A 5 MET C . 31007 1 11 . 1 . 1 5 5 MET CA C 13 55.770 0.3 . 1 . . . . A 5 MET CA . 31007 1 12 . 1 . 1 5 5 MET CB C 13 34.597 0.3 . 1 . . . . A 5 MET CB . 31007 1 13 . 1 . 1 5 5 MET CG C 13 32.549 0.3 . 1 . . . . A 5 MET CG . 31007 1 14 . 1 . 1 5 5 MET CE C 13 17.490 0.3 . 1 . . . . A 5 MET CE . 31007 1 15 . 1 . 1 5 5 MET N N 15 121.118 0.3 . 1 . . . . A 5 MET N . 31007 1 16 . 1 . 1 6 6 SER H H 1 9.742 0.020 . 1 . . . . A 6 SER H . 31007 1 17 . 1 . 1 6 6 SER HA H 1 4.549 0.020 . 1 . . . . A 6 SER HA . 31007 1 18 . 1 . 1 6 6 SER HB2 H 1 4.284 0.020 . 1 . . . . A 6 SER HB2 . 31007 1 19 . 1 . 1 6 6 SER HB3 H 1 4.284 0.020 . 1 . . . . A 6 SER HB3 . 31007 1 20 . 1 . 1 6 6 SER CA C 13 57.137 0.3 . 1 . . . . A 6 SER CA . 31007 1 21 . 1 . 1 6 6 SER CB C 13 65.311 0.3 . 1 . . . . A 6 SER CB . 31007 1 22 . 1 . 1 6 6 SER N N 15 121.181 0.3 . 1 . . . . A 6 SER N . 31007 1 23 . 1 . 1 7 7 GLN H H 1 8.956 0.020 . 1 . . . . A 7 GLN H . 31007 1 24 . 1 . 1 7 7 GLN HA H 1 4.060 0.020 . 1 . . . . A 7 GLN HA . 31007 1 25 . 1 . 1 7 7 GLN HB2 H 1 2.137 0.020 . 1 . . . . A 7 GLN HB2 . 31007 1 26 . 1 . 1 7 7 GLN HB3 H 1 2.137 0.020 . 1 . . . . A 7 GLN HB3 . 31007 1 27 . 1 . 1 7 7 GLN HG2 H 1 2.387 0.020 . 2 . . . . A 7 GLN HG2 . 31007 1 28 . 1 . 1 7 7 GLN HG3 H 1 2.323 0.020 . 2 . . . . A 7 GLN HG3 . 31007 1 29 . 1 . 1 7 7 GLN C C 13 173.557 0.3 . 1 . . . . A 7 GLN C . 31007 1 30 . 1 . 1 7 7 GLN CA C 13 59.560 0.3 . 1 . . . . A 7 GLN CA . 31007 1 31 . 1 . 1 7 7 GLN CB C 13 28.335 0.3 . 1 . . . . A 7 GLN CB . 31007 1 32 . 1 . 1 7 7 GLN CG C 13 34.247 0.3 . 1 . . . . A 7 GLN CG . 31007 1 33 . 1 . 1 7 7 GLN N N 15 120.540 0.3 . 1 . . . . A 7 GLN N . 31007 1 34 . 1 . 1 8 8 LEU H H 1 8.713 0.020 . 1 . . . . A 8 LEU H . 31007 1 35 . 1 . 1 8 8 LEU HA H 1 4.233 0.020 . 1 . . . . A 8 LEU HA . 31007 1 36 . 1 . 1 8 8 LEU HB2 H 1 1.795 0.020 . 2 . . . . A 8 LEU HB2 . 31007 1 37 . 1 . 1 8 8 LEU HB3 H 1 1.699 0.020 . 2 . . . . A 8 LEU HB3 . 31007 1 38 . 1 . 1 8 8 LEU HG H 1 1.587 0.020 . 1 . . . . A 8 LEU HG . 31007 1 39 . 1 . 1 8 8 LEU HD11 H 1 1.110 0.020 . 2 . . . . A 8 LEU HD11 . 31007 1 40 . 1 . 1 8 8 LEU HD12 H 1 1.110 0.020 . 2 . . . . A 8 LEU HD12 . 31007 1 41 . 1 . 1 8 8 LEU HD13 H 1 1.110 0.020 . 2 . . . . A 8 LEU HD13 . 31007 1 42 . 1 . 1 8 8 LEU HD21 H 1 0.902 0.020 . 2 . . . . A 8 LEU HD21 . 31007 1 43 . 1 . 1 8 8 LEU HD22 H 1 0.902 0.020 . 2 . . . . A 8 LEU HD22 . 31007 1 44 . 1 . 1 8 8 LEU HD23 H 1 0.902 0.020 . 2 . . . . A 8 LEU HD23 . 31007 1 45 . 1 . 1 8 8 LEU C C 13 173.595 0.3 . 1 . . . . A 8 LEU C . 31007 1 46 . 1 . 1 8 8 LEU CA C 13 58.489 0.3 . 1 . . . . A 8 LEU CA . 31007 1 47 . 1 . 1 8 8 LEU CB C 13 41.352 0.3 . 1 . . . . A 8 LEU CB . 31007 1 48 . 1 . 1 8 8 LEU CG C 13 25.545 0.3 . 1 . . . . A 8 LEU CG . 31007 1 49 . 1 . 1 8 8 LEU CD1 C 13 23.954 0.3 . 1 . . . . A 8 LEU CD1 . 31007 1 50 . 1 . 1 8 8 LEU CD2 C 13 26.606 0.3 . 1 . . . . A 8 LEU CD2 . 31007 1 51 . 1 . 1 8 8 LEU N N 15 121.606 0.3 . 1 . . . . A 8 LEU N . 31007 1 52 . 1 . 1 9 9 GLU H H 1 8.180 0.020 . 1 . . . . A 9 GLU H . 31007 1 53 . 1 . 1 9 9 GLU HA H 1 3.486 0.020 . 1 . . . . A 9 GLU HA . 31007 1 54 . 1 . 1 9 9 GLU HB2 H 1 2.105 0.020 . 2 . . . . A 9 GLU HB2 . 31007 1 55 . 1 . 1 9 9 GLU HB3 H 1 1.202 0.020 . 2 . . . . A 9 GLU HB3 . 31007 1 56 . 1 . 1 9 9 GLU HG2 H 1 2.499 0.020 . 1 . . . . A 9 GLU HG2 . 31007 1 57 . 1 . 1 9 9 GLU HG3 H 1 2.499 0.020 . 1 . . . . A 9 GLU HG3 . 31007 1 58 . 1 . 1 9 9 GLU C C 13 173.566 0.3 . 1 . . . . A 9 GLU C . 31007 1 59 . 1 . 1 9 9 GLU CA C 13 59.972 0.3 . 1 . . . . A 9 GLU CA . 31007 1 60 . 1 . 1 9 9 GLU CB C 13 29.241 0.3 . 1 . . . . A 9 GLU CB . 31007 1 61 . 1 . 1 9 9 GLU N N 15 118.800 0.3 . 1 . . . . A 9 GLU N . 31007 1 62 . 1 . 1 10 10 ARG H H 1 8.357 0.020 . 1 . . . . A 10 ARG H . 31007 1 63 . 1 . 1 10 10 ARG HA H 1 4.135 0.020 . 1 . . . . A 10 ARG HA . 31007 1 64 . 1 . 1 10 10 ARG HB2 H 1 1.946 0.020 . 1 . . . . A 10 ARG HB2 . 31007 1 65 . 1 . 1 10 10 ARG HB3 H 1 1.946 0.020 . 1 . . . . A 10 ARG HB3 . 31007 1 66 . 1 . 1 10 10 ARG HG2 H 1 1.731 0.020 . 2 . . . . A 10 ARG HG2 . 31007 1 67 . 1 . 1 10 10 ARG HG3 H 1 1.635 0.020 . 2 . . . . A 10 ARG HG3 . 31007 1 68 . 1 . 1 10 10 ARG HD2 H 1 3.204 0.020 . 2 . . . . A 10 ARG HD2 . 31007 1 69 . 1 . 1 10 10 ARG HD3 H 1 3.124 0.020 . 2 . . . . A 10 ARG HD3 . 31007 1 70 . 1 . 1 10 10 ARG C C 13 172.341 0.3 . 1 . . . . A 10 ARG C . 31007 1 71 . 1 . 1 10 10 ARG CA C 13 59.477 0.3 . 1 . . . . A 10 ARG CA . 31007 1 72 . 1 . 1 10 10 ARG CB C 13 29.736 0.3 . 1 . . . . A 10 ARG CB . 31007 1 73 . 1 . 1 10 10 ARG CG C 13 27.774 0.3 . 1 . . . . A 10 ARG CG . 31007 1 74 . 1 . 1 10 10 ARG CD C 13 43.479 0.3 . 1 . . . . A 10 ARG CD . 31007 1 75 . 1 . 1 10 10 ARG N N 15 117.533 0.3 . 1 . . . . A 10 ARG N . 31007 1 76 . 1 . 1 11 11 ASN H H 1 8.612 0.020 . 1 . . . . A 11 ASN H . 31007 1 77 . 1 . 1 11 11 ASN HA H 1 4.834 0.020 . 1 . . . . A 11 ASN HA . 31007 1 78 . 1 . 1 11 11 ASN HB2 H 1 3.083 0.020 . 2 . . . . A 11 ASN HB2 . 31007 1 79 . 1 . 1 11 11 ASN HB3 H 1 2.700 0.020 . 2 . . . . A 11 ASN HB3 . 31007 1 80 . 1 . 1 11 11 ASN C C 13 174.788 0.3 . 1 . . . . A 11 ASN C . 31007 1 81 . 1 . 1 11 11 ASN CA C 13 57.051 0.3 . 1 . . . . A 11 ASN CA . 31007 1 82 . 1 . 1 11 11 ASN CB C 13 40.188 0.3 . 1 . . . . A 11 ASN CB . 31007 1 83 . 1 . 1 11 11 ASN N N 15 119.658 0.3 . 1 . . . . A 11 ASN N . 31007 1 84 . 1 . 1 12 12 ILE H H 1 8.508 0.020 . 1 . . . . A 12 ILE H . 31007 1 85 . 1 . 1 12 12 ILE HA H 1 3.688 0.020 . 1 . . . . A 12 ILE HA . 31007 1 86 . 1 . 1 12 12 ILE HB H 1 2.116 0.020 . 1 . . . . A 12 ILE HB . 31007 1 87 . 1 . 1 12 12 ILE HG12 H 1 2.019 0.020 . 1 . . . . A 12 ILE HG12 . 31007 1 88 . 1 . 1 12 12 ILE HG13 H 1 2.019 0.020 . 1 . . . . A 12 ILE HG13 . 31007 1 89 . 1 . 1 12 12 ILE HG21 H 1 0.914 0.020 . 1 . . . . A 12 ILE HG21 . 31007 1 90 . 1 . 1 12 12 ILE HG22 H 1 0.914 0.020 . 1 . . . . A 12 ILE HG22 . 31007 1 91 . 1 . 1 12 12 ILE HG23 H 1 0.914 0.020 . 1 . . . . A 12 ILE HG23 . 31007 1 92 . 1 . 1 12 12 ILE HD11 H 1 0.802 0.020 . 1 . . . . A 12 ILE HD11 . 31007 1 93 . 1 . 1 12 12 ILE HD12 H 1 0.802 0.020 . 1 . . . . A 12 ILE HD12 . 31007 1 94 . 1 . 1 12 12 ILE HD13 H 1 0.802 0.020 . 1 . . . . A 12 ILE HD13 . 31007 1 95 . 1 . 1 12 12 ILE C C 13 174.548 0.3 . 1 . . . . A 12 ILE C . 31007 1 96 . 1 . 1 12 12 ILE CA C 13 66.316 0.3 . 1 . . . . A 12 ILE CA . 31007 1 97 . 1 . 1 12 12 ILE CB C 13 38.057 0.3 . 1 . . . . A 12 ILE CB . 31007 1 98 . 1 . 1 12 12 ILE CG1 C 13 28.835 0.3 . 1 . . . . A 12 ILE CG1 . 31007 1 99 . 1 . 1 12 12 ILE CG2 C 13 17.056 0.3 . 1 . . . . A 12 ILE CG2 . 31007 1 100 . 1 . 1 12 12 ILE CD1 C 13 13.873 0.3 . 1 . . . . A 12 ILE CD1 . 31007 1 101 . 1 . 1 12 12 ILE N N 15 120.119 0.3 . 1 . . . . A 12 ILE N . 31007 1 102 . 1 . 1 13 13 GLU H H 1 8.678 0.020 . 1 . . . . A 13 GLU H . 31007 1 103 . 1 . 1 13 13 GLU HA H 1 3.965 0.020 . 1 . . . . A 13 GLU HA . 31007 1 104 . 1 . 1 13 13 GLU HB2 H 1 2.307 0.020 . 1 . . . . A 13 GLU HB2 . 31007 1 105 . 1 . 1 13 13 GLU HB3 H 1 2.307 0.020 . 1 . . . . A 13 GLU HB3 . 31007 1 106 . 1 . 1 13 13 GLU HG2 H 1 2.211 0.020 . 1 . . . . A 13 GLU HG2 . 31007 1 107 . 1 . 1 13 13 GLU HG3 H 1 2.211 0.020 . 1 . . . . A 13 GLU HG3 . 31007 1 108 . 1 . 1 13 13 GLU C C 13 173.796 0.3 . 1 . . . . A 13 GLU C . 31007 1 109 . 1 . 1 13 13 GLU CA C 13 60.149 0.3 . 1 . . . . A 13 GLU CA . 31007 1 110 . 1 . 1 13 13 GLU CB C 13 29.863 0.3 . 1 . . . . A 13 GLU CB . 31007 1 111 . 1 . 1 13 13 GLU CG C 13 36.687 0.3 . 1 . . . . A 13 GLU CG . 31007 1 112 . 1 . 1 13 13 GLU N N 15 119.623 0.3 . 1 . . . . A 13 GLU N . 31007 1 113 . 1 . 1 14 14 THR H H 1 8.099 0.020 . 1 . . . . A 14 THR H . 31007 1 114 . 1 . 1 14 14 THR HA H 1 4.103 0.020 . 1 . . . . A 14 THR HA . 31007 1 115 . 1 . 1 14 14 THR HB H 1 4.326 0.020 . 1 . . . . A 14 THR HB . 31007 1 116 . 1 . 1 14 14 THR HG21 H 1 1.228 0.020 . 1 . . . . A 14 THR HG21 . 31007 1 117 . 1 . 1 14 14 THR HG22 H 1 1.228 0.020 . 1 . . . . A 14 THR HG22 . 31007 1 118 . 1 . 1 14 14 THR HG23 H 1 1.228 0.020 . 1 . . . . A 14 THR HG23 . 31007 1 119 . 1 . 1 14 14 THR C C 13 174.698 0.3 . 1 . . . . A 14 THR C . 31007 1 120 . 1 . 1 14 14 THR CA C 13 67.057 0.3 . 1 . . . . A 14 THR CA . 31007 1 121 . 1 . 1 14 14 THR CB C 13 68.458 0.3 . 1 . . . . A 14 THR CB . 31007 1 122 . 1 . 1 14 14 THR CG2 C 13 21.937 0.3 . 1 . . . . A 14 THR CG2 . 31007 1 123 . 1 . 1 14 14 THR N N 15 113.731 0.3 . 1 . . . . A 14 THR N . 31007 1 124 . 1 . 1 15 15 ILE H H 1 8.032 0.020 . 1 . . . . A 15 ILE H . 31007 1 125 . 1 . 1 15 15 ILE HA H 1 3.688 0.020 . 1 . . . . A 15 ILE HA . 31007 1 126 . 1 . 1 15 15 ILE HB H 1 2.237 0.020 . 1 . . . . A 15 ILE HB . 31007 1 127 . 1 . 1 15 15 ILE HG12 H 1 1.202 0.020 . 1 . . . . A 15 ILE HG12 . 31007 1 128 . 1 . 1 15 15 ILE HG13 H 1 1.202 0.020 . 1 . . . . A 15 ILE HG13 . 31007 1 129 . 1 . 1 15 15 ILE HG21 H 1 1.104 0.020 . 1 . . . . A 15 ILE HG21 . 31007 1 130 . 1 . 1 15 15 ILE HG22 H 1 1.104 0.020 . 1 . . . . A 15 ILE HG22 . 31007 1 131 . 1 . 1 15 15 ILE HG23 H 1 1.104 0.020 . 1 . . . . A 15 ILE HG23 . 31007 1 132 . 1 . 1 15 15 ILE HD11 H 1 0.818 0.020 . 1 . . . . A 15 ILE HD11 . 31007 1 133 . 1 . 1 15 15 ILE HD12 H 1 0.818 0.020 . 1 . . . . A 15 ILE HD12 . 31007 1 134 . 1 . 1 15 15 ILE HD13 H 1 0.818 0.020 . 1 . . . . A 15 ILE HD13 . 31007 1 135 . 1 . 1 15 15 ILE C C 13 174.623 0.3 . 1 . . . . A 15 ILE C . 31007 1 136 . 1 . 1 15 15 ILE CA C 13 66.810 0.3 . 1 . . . . A 15 ILE CA . 31007 1 137 . 1 . 1 15 15 ILE CB C 13 37.151 0.3 . 1 . . . . A 15 ILE CB . 31007 1 138 . 1 . 1 15 15 ILE CG1 C 13 29.896 0.3 . 1 . . . . A 15 ILE CG1 . 31007 1 139 . 1 . 1 15 15 ILE CG2 C 13 16.950 0.3 . 1 . . . . A 15 ILE CG2 . 31007 1 140 . 1 . 1 15 15 ILE CD1 C 13 14.085 0.3 . 1 . . . . A 15 ILE CD1 . 31007 1 141 . 1 . 1 15 15 ILE N N 15 125.325 0.3 . 1 . . . . A 15 ILE N . 31007 1 142 . 1 . 1 16 16 ILE H H 1 8.120 0.020 . 1 . . . . A 16 ILE H . 31007 1 143 . 1 . 1 16 16 ILE HA H 1 3.401 0.020 . 1 . . . . A 16 ILE HA . 31007 1 144 . 1 . 1 16 16 ILE HB H 1 1.619 0.020 . 1 . . . . A 16 ILE HB . 31007 1 145 . 1 . 1 16 16 ILE HG12 H 1 1.426 0.020 . 1 . . . . A 16 ILE HG12 . 31007 1 146 . 1 . 1 16 16 ILE HG13 H 1 1.426 0.020 . 1 . . . . A 16 ILE HG13 . 31007 1 147 . 1 . 1 16 16 ILE HG21 H 1 0.406 0.020 . 1 . . . . A 16 ILE HG21 . 31007 1 148 . 1 . 1 16 16 ILE HG22 H 1 0.406 0.020 . 1 . . . . A 16 ILE HG22 . 31007 1 149 . 1 . 1 16 16 ILE HG23 H 1 0.406 0.020 . 1 . . . . A 16 ILE HG23 . 31007 1 150 . 1 . 1 16 16 ILE HD11 H 1 0.322 0.020 . 1 . . . . A 16 ILE HD11 . 31007 1 151 . 1 . 1 16 16 ILE HD12 H 1 0.322 0.020 . 1 . . . . A 16 ILE HD12 . 31007 1 152 . 1 . 1 16 16 ILE HD13 H 1 0.322 0.020 . 1 . . . . A 16 ILE HD13 . 31007 1 153 . 1 . 1 16 16 ILE C C 13 173.681 0.3 . 1 . . . . A 16 ILE C . 31007 1 154 . 1 . 1 16 16 ILE CA C 13 66.151 0.3 . 1 . . . . A 16 ILE CA . 31007 1 155 . 1 . 1 16 16 ILE CB C 13 37.974 0.3 . 1 . . . . A 16 ILE CB . 31007 1 156 . 1 . 1 16 16 ILE CG1 C 13 29.578 0.3 . 1 . . . . A 16 ILE CG1 . 31007 1 157 . 1 . 1 16 16 ILE CG2 C 13 16.950 0.3 . 1 . . . . A 16 ILE CG2 . 31007 1 158 . 1 . 1 16 16 ILE CD1 C 13 13.873 0.3 . 1 . . . . A 16 ILE CD1 . 31007 1 159 . 1 . 1 16 16 ILE N N 15 120.686 0.3 . 1 . . . . A 16 ILE N . 31007 1 160 . 1 . 1 17 17 ASN H H 1 8.677 0.020 . 1 . . . . A 17 ASN H . 31007 1 161 . 1 . 1 17 17 ASN HA H 1 4.570 0.020 . 1 . . . . A 17 ASN HA . 31007 1 162 . 1 . 1 17 17 ASN HB2 H 1 2.998 0.020 . 2 . . . . A 17 ASN HB2 . 31007 1 163 . 1 . 1 17 17 ASN HB3 H 1 2.870 0.020 . 2 . . . . A 17 ASN HB3 . 31007 1 164 . 1 . 1 17 17 ASN C C 13 173.677 0.3 . 1 . . . . A 17 ASN C . 31007 1 165 . 1 . 1 17 17 ASN CA C 13 56.182 0.3 . 1 . . . . A 17 ASN CA . 31007 1 166 . 1 . 1 17 17 ASN CB C 13 37.727 0.3 . 1 . . . . A 17 ASN CB . 31007 1 167 . 1 . 1 17 17 ASN N N 15 118.214 0.3 . 1 . . . . A 17 ASN N . 31007 1 168 . 1 . 1 18 18 THR H H 1 8.659 0.020 . 1 . . . . A 18 THR H . 31007 1 169 . 1 . 1 18 18 THR HA H 1 4.060 0.020 . 1 . . . . A 18 THR HA . 31007 1 170 . 1 . 1 18 18 THR HB H 1 4.412 0.020 . 1 . . . . A 18 THR HB . 31007 1 171 . 1 . 1 18 18 THR HG21 H 1 1.436 0.020 . 1 . . . . A 18 THR HG21 . 31007 1 172 . 1 . 1 18 18 THR HG22 H 1 1.436 0.020 . 1 . . . . A 18 THR HG22 . 31007 1 173 . 1 . 1 18 18 THR HG23 H 1 1.436 0.020 . 1 . . . . A 18 THR HG23 . 31007 1 174 . 1 . 1 18 18 THR CA C 13 67.634 0.3 . 1 . . . . A 18 THR CA . 31007 1 175 . 1 . 1 18 18 THR CB C 13 68.622 0.3 . 1 . . . . A 18 THR CB . 31007 1 176 . 1 . 1 18 18 THR CG2 C 13 24.802 0.3 . 1 . . . . A 18 THR CG2 . 31007 1 177 . 1 . 1 18 18 THR N N 15 118.737 0.3 . 1 . . . . A 18 THR N . 31007 1 178 . 1 . 1 19 19 PHE H H 1 8.488 0.020 . 1 . . . . A 19 PHE H . 31007 1 179 . 1 . 1 19 19 PHE HA H 1 3.688 0.020 . 1 . . . . A 19 PHE HA . 31007 1 180 . 1 . 1 19 19 PHE HB2 H 1 3.316 0.020 . 2 . . . . A 19 PHE HB2 . 31007 1 181 . 1 . 1 19 19 PHE HB3 H 1 2.828 0.020 . 2 . . . . A 19 PHE HB3 . 31007 1 182 . 1 . 1 19 19 PHE HD1 H 1 6.250 0.020 . 1 . . . . A 19 PHE HD1 . 31007 1 183 . 1 . 1 19 19 PHE HD2 H 1 6.250 0.020 . 1 . . . . A 19 PHE HD2 . 31007 1 184 . 1 . 1 19 19 PHE HE1 H 1 7.000 0.020 . 1 . . . . A 19 PHE HE1 . 31007 1 185 . 1 . 1 19 19 PHE HE2 H 1 7.000 0.020 . 1 . . . . A 19 PHE HE2 . 31007 1 186 . 1 . 1 19 19 PHE HZ H 1 7.505 0.020 . 1 . . . . A 19 PHE HZ . 31007 1 187 . 1 . 1 19 19 PHE C C 13 178.555 0.3 . 1 . . . . A 19 PHE C . 31007 1 188 . 1 . 1 19 19 PHE CA C 13 63.185 0.3 . 1 . . . . A 19 PHE CA . 31007 1 189 . 1 . 1 19 19 PHE CB C 13 38.716 0.3 . 1 . . . . A 19 PHE CB . 31007 1 190 . 1 . 1 19 19 PHE N N 15 121.535 0.3 . 1 . . . . A 19 PHE N . 31007 1 191 . 1 . 1 20 20 HIS H H 1 8.088 0.020 . 1 . . . . A 20 HIS H . 31007 1 192 . 1 . 1 20 20 HIS HA H 1 5.044 0.020 . 1 . . . . A 20 HIS HA . 31007 1 193 . 1 . 1 20 20 HIS HB2 H 1 3.214 0.020 . 2 . . . . A 20 HIS HB2 . 31007 1 194 . 1 . 1 20 20 HIS HB3 H 1 3.134 0.020 . 2 . . . . A 20 HIS HB3 . 31007 1 195 . 1 . 1 20 20 HIS HD2 H 1 7.259 0.020 . 1 . . . . A 20 HIS HD2 . 31007 1 196 . 1 . 1 20 20 HIS C C 13 175.795 0.3 . 1 . . . . A 20 HIS C . 31007 1 197 . 1 . 1 20 20 HIS CA C 13 57.830 0.3 . 1 . . . . A 20 HIS CA . 31007 1 198 . 1 . 1 20 20 HIS CB C 13 28.747 0.3 . 1 . . . . A 20 HIS CB . 31007 1 199 . 1 . 1 20 20 HIS N N 15 116.246 0.3 . 1 . . . . A 20 HIS N . 31007 1 200 . 1 . 1 21 21 GLN H H 1 8.068 0.020 . 1 . . . . A 21 GLN H . 31007 1 201 . 1 . 1 21 21 GLN HA H 1 3.890 0.020 . 1 . . . . A 21 GLN HA . 31007 1 202 . 1 . 1 21 21 GLN HB2 H 1 2.190 0.020 . 2 . . . . A 21 GLN HB2 . 31007 1 203 . 1 . 1 21 21 GLN HB3 H 1 2.041 0.020 . 2 . . . . A 21 GLN HB3 . 31007 1 204 . 1 . 1 21 21 GLN HG2 H 1 2.259 0.020 . 1 . . . . A 21 GLN HG2 . 31007 1 205 . 1 . 1 21 21 GLN HG3 H 1 2.259 0.020 . 1 . . . . A 21 GLN HG3 . 31007 1 206 . 1 . 1 21 21 GLN C C 13 174.630 0.3 . 1 . . . . A 21 GLN C . 31007 1 207 . 1 . 1 21 21 GLN CA C 13 58.571 0.3 . 1 . . . . A 21 GLN CA . 31007 1 208 . 1 . 1 21 21 GLN CB C 13 28.253 0.3 . 1 . . . . A 21 GLN CB . 31007 1 209 . 1 . 1 21 21 GLN CG C 13 33.928 0.3 . 1 . . . . A 21 GLN CG . 31007 1 210 . 1 . 1 21 21 GLN N N 15 119.681 0.3 . 1 . . . . A 21 GLN N . 31007 1 211 . 1 . 1 22 22 TYR H H 1 7.186 0.020 . 1 . . . . A 22 TYR H . 31007 1 212 . 1 . 1 22 22 TYR HA H 1 4.175 0.020 . 1 . . . . A 22 TYR HA . 31007 1 213 . 1 . 1 22 22 TYR HB2 H 1 2.647 0.020 . 2 . . . . A 22 TYR HB2 . 31007 1 214 . 1 . 1 22 22 TYR HB3 H 1 2.456 0.020 . 2 . . . . A 22 TYR HB3 . 31007 1 215 . 1 . 1 22 22 TYR HD1 H 1 7.283 0.020 . 1 . . . . A 22 TYR HD1 . 31007 1 216 . 1 . 1 22 22 TYR HD2 H 1 7.283 0.020 . 1 . . . . A 22 TYR HD2 . 31007 1 217 . 1 . 1 22 22 TYR HE1 H 1 6.705 0.020 . 1 . . . . A 22 TYR HE1 . 31007 1 218 . 1 . 1 22 22 TYR HE2 H 1 6.705 0.020 . 1 . . . . A 22 TYR HE2 . 31007 1 219 . 1 . 1 22 22 TYR C C 13 174.923 0.3 . 1 . . . . A 22 TYR C . 31007 1 220 . 1 . 1 22 22 TYR CA C 13 61.095 0.3 . 1 . . . . A 22 TYR CA . 31007 1 221 . 1 . 1 22 22 TYR CB C 13 39.843 0.3 . 1 . . . . A 22 TYR CB . 31007 1 222 . 1 . 1 22 22 TYR N N 15 113.164 0.3 . 1 . . . . A 22 TYR N . 31007 1 223 . 1 . 1 23 23 SER H H 1 8.624 0.020 . 1 . . . . A 23 SER H . 31007 1 224 . 1 . 1 23 23 SER HA H 1 3.656 0.020 . 1 . . . . A 23 SER HA . 31007 1 225 . 1 . 1 23 23 SER HB2 H 1 2.579 0.020 . 1 . . . . A 23 SER HB2 . 31007 1 226 . 1 . 1 23 23 SER HB3 H 1 2.579 0.020 . 1 . . . . A 23 SER HB3 . 31007 1 227 . 1 . 1 23 23 SER C C 13 175.018 0.3 . 1 . . . . A 23 SER C . 31007 1 228 . 1 . 1 23 23 SER CA C 13 62.386 0.3 . 1 . . . . A 23 SER CA . 31007 1 229 . 1 . 1 23 23 SER CB C 13 61.267 0.3 . 1 . . . . A 23 SER CB . 31007 1 230 . 1 . 1 23 23 SER N N 15 114.204 0.3 . 1 . . . . A 23 SER N . 31007 1 231 . 1 . 1 24 24 VAL H H 1 7.133 0.020 . 1 . . . . A 24 VAL H . 31007 1 232 . 1 . 1 24 24 VAL HA H 1 4.185 0.020 . 1 . . . . A 24 VAL HA . 31007 1 233 . 1 . 1 24 24 VAL HB H 1 2.296 0.020 . 1 . . . . A 24 VAL HB . 31007 1 234 . 1 . 1 24 24 VAL HG11 H 1 0.928 0.020 . 2 . . . . A 24 VAL HG11 . 31007 1 235 . 1 . 1 24 24 VAL HG12 H 1 0.928 0.020 . 2 . . . . A 24 VAL HG12 . 31007 1 236 . 1 . 1 24 24 VAL HG13 H 1 0.928 0.020 . 2 . . . . A 24 VAL HG13 . 31007 1 237 . 1 . 1 24 24 VAL HG21 H 1 0.844 0.020 . 2 . . . . A 24 VAL HG21 . 31007 1 238 . 1 . 1 24 24 VAL HG22 H 1 0.844 0.020 . 2 . . . . A 24 VAL HG22 . 31007 1 239 . 1 . 1 24 24 VAL HG23 H 1 0.844 0.020 . 2 . . . . A 24 VAL HG23 . 31007 1 240 . 1 . 1 24 24 VAL C C 13 175.162 0.3 . 1 . . . . A 24 VAL C . 31007 1 241 . 1 . 1 24 24 VAL CA C 13 62.386 0.3 . 1 . . . . A 24 VAL CA . 31007 1 242 . 1 . 1 24 24 VAL CB C 13 32.444 0.3 . 1 . . . . A 24 VAL CB . 31007 1 243 . 1 . 1 24 24 VAL CG1 C 13 20.027 0.3 . 1 . . . . A 24 VAL CG1 . 31007 1 244 . 1 . 1 24 24 VAL CG2 C 13 19.284 0.3 . 1 . . . . A 24 VAL CG2 . 31007 1 245 . 1 . 1 24 24 VAL N N 15 116.246 0.3 . 1 . . . . A 24 VAL N . 31007 1 246 . 1 . 1 25 25 LYS H H 1 7.273 0.020 . 1 . . . . A 25 LYS H . 31007 1 247 . 1 . 1 25 25 LYS HA H 1 3.805 0.020 . 1 . . . . A 25 LYS HA . 31007 1 248 . 1 . 1 25 25 LYS HB2 H 1 2.084 0.020 . 2 . . . . A 25 LYS HB2 . 31007 1 249 . 1 . 1 25 25 LYS HB3 H 1 1.829 0.020 . 2 . . . . A 25 LYS HB3 . 31007 1 250 . 1 . 1 25 25 LYS HG2 H 1 1.350 0.020 . 1 . . . . A 25 LYS HG2 . 31007 1 251 . 1 . 1 25 25 LYS HG3 H 1 1.350 0.020 . 1 . . . . A 25 LYS HG3 . 31007 1 252 . 1 . 1 25 25 LYS HD2 H 1 1.703 0.020 . 1 . . . . A 25 LYS HD2 . 31007 1 253 . 1 . 1 25 25 LYS HD3 H 1 1.703 0.020 . 1 . . . . A 25 LYS HD3 . 31007 1 254 . 1 . 1 25 25 LYS CA C 13 61.095 0.3 . 1 . . . . A 25 LYS CA . 31007 1 255 . 1 . 1 25 25 LYS CB C 13 33.046 0.3 . 1 . . . . A 25 LYS CB . 31007 1 256 . 1 . 1 25 25 LYS CG C 13 26.288 0.3 . 1 . . . . A 25 LYS CG . 31007 1 257 . 1 . 1 25 25 LYS CD C 13 29.047 0.3 . 1 . . . . A 25 LYS CD . 31007 1 258 . 1 . 1 25 25 LYS CE C 13 42.099 0.3 . 1 . . . . A 25 LYS CE . 31007 1 259 . 1 . 1 25 25 LYS N N 15 122.031 0.3 . 1 . . . . A 25 LYS N . 31007 1 260 . 1 . 1 26 26 LEU H H 1 9.835 0.020 . 1 . . . . A 26 LEU H . 31007 1 261 . 1 . 1 26 26 LEU HA H 1 4.691 0.020 . 1 . . . . A 26 LEU HA . 31007 1 262 . 1 . 1 26 26 LEU HB2 H 1 1.426 0.020 . 2 . . . . A 26 LEU HB2 . 31007 1 263 . 1 . 1 26 26 LEU HB3 H 1 1.523 0.020 . 2 . . . . A 26 LEU HB3 . 31007 1 264 . 1 . 1 26 26 LEU HG H 1 1.426 0.020 . 1 . . . . A 26 LEU HG . 31007 1 265 . 1 . 1 26 26 LEU HD11 H 1 0.882 0.020 . 2 . . . . A 26 LEU HD11 . 31007 1 266 . 1 . 1 26 26 LEU HD12 H 1 0.882 0.020 . 2 . . . . A 26 LEU HD12 . 31007 1 267 . 1 . 1 26 26 LEU HD13 H 1 0.882 0.020 . 2 . . . . A 26 LEU HD13 . 31007 1 268 . 1 . 1 26 26 LEU HD21 H 1 0.946 0.020 . 2 . . . . A 26 LEU HD21 . 31007 1 269 . 1 . 1 26 26 LEU HD22 H 1 0.946 0.020 . 2 . . . . A 26 LEU HD22 . 31007 1 270 . 1 . 1 26 26 LEU HD23 H 1 0.946 0.020 . 2 . . . . A 26 LEU HD23 . 31007 1 271 . 1 . 1 26 26 LEU CA C 13 52.921 0.3 . 1 . . . . A 26 LEU CA . 31007 1 272 . 1 . 1 26 26 LEU CB C 13 45.866 0.3 . 1 . . . . A 26 LEU CB . 31007 1 273 . 1 . 1 26 26 LEU CG C 13 26.712 0.3 . 1 . . . . A 26 LEU CG . 31007 1 274 . 1 . 1 26 26 LEU CD1 C 13 23.105 0.3 . 1 . . . . A 26 LEU CD1 . 31007 1 275 . 1 . 1 26 26 LEU CD2 C 13 25.545 0.3 . 1 . . . . A 26 LEU CD2 . 31007 1 276 . 1 . 1 26 26 LEU N N 15 117.285 0.3 . 1 . . . . A 26 LEU N . 31007 1 277 . 1 . 1 29 29 PRO HA H 1 4.750 0.020 . 1 . . . . A 29 PRO HA . 31007 1 278 . 1 . 1 29 29 PRO HB2 H 1 2.264 0.020 . 2 . . . . A 29 PRO HB2 . 31007 1 279 . 1 . 1 29 29 PRO HB3 H 1 2.063 0.020 . 2 . . . . A 29 PRO HB3 . 31007 1 280 . 1 . 1 29 29 PRO HD2 H 1 1.687 0.020 . 1 . . . . A 29 PRO HD2 . 31007 1 281 . 1 . 1 29 29 PRO HD3 H 1 1.687 0.020 . 1 . . . . A 29 PRO HD3 . 31007 1 282 . 1 . 1 29 29 PRO CA C 13 64.407 0.3 . 1 . . . . A 29 PRO CA . 31007 1 283 . 1 . 1 29 29 PRO CB C 13 31.912 0.3 . 1 . . . . A 29 PRO CB . 31007 1 284 . 1 . 1 29 29 PRO CG C 13 26.712 0.3 . 1 . . . . A 29 PRO CG . 31007 1 285 . 1 . 1 30 30 ASP H H 1 10.261 0.020 . 1 . . . . A 30 ASP H . 31007 1 286 . 1 . 1 30 30 ASP HA H 1 5.038 0.020 . 1 . . . . A 30 ASP HA . 31007 1 287 . 1 . 1 30 30 ASP HB2 H 1 3.030 0.020 . 2 . . . . A 30 ASP HB2 . 31007 1 288 . 1 . 1 30 30 ASP HB3 H 1 2.838 0.020 . 2 . . . . A 30 ASP HB3 . 31007 1 289 . 1 . 1 30 30 ASP CA C 13 54.040 0.3 . 1 . . . . A 30 ASP CA . 31007 1 290 . 1 . 1 30 30 ASP CB C 13 41.911 0.3 . 1 . . . . A 30 ASP CB . 31007 1 291 . 1 . 1 30 30 ASP N N 15 119.729 0.3 . 1 . . . . A 30 ASP N . 31007 1 292 . 1 . 1 31 31 THR H H 1 7.449 0.020 . 1 . . . . A 31 THR H . 31007 1 293 . 1 . 1 31 31 THR HA H 1 5.337 0.020 . 1 . . . . A 31 THR HA . 31007 1 294 . 1 . 1 31 31 THR HB H 1 3.911 0.020 . 1 . . . . A 31 THR HB . 31007 1 295 . 1 . 1 31 31 THR HG21 H 1 0.796 0.020 . 1 . . . . A 31 THR HG21 . 31007 1 296 . 1 . 1 31 31 THR HG22 H 1 0.796 0.020 . 1 . . . . A 31 THR HG22 . 31007 1 297 . 1 . 1 31 31 THR HG23 H 1 0.796 0.020 . 1 . . . . A 31 THR HG23 . 31007 1 298 . 1 . 1 31 31 THR C C 13 177.656 0.3 . 1 . . . . A 31 THR C . 31007 1 299 . 1 . 1 31 31 THR CA C 13 58.514 0.3 . 1 . . . . A 31 THR CA . 31007 1 300 . 1 . 1 31 31 THR CB C 13 72.968 0.3 . 1 . . . . A 31 THR CB . 31007 1 301 . 1 . 1 31 31 THR CG2 C 13 20.876 0.3 . 1 . . . . A 31 THR CG2 . 31007 1 302 . 1 . 1 31 31 THR N N 15 105.620 0.3 . 1 . . . . A 31 THR N . 31007 1 303 . 1 . 1 32 32 LEU H H 1 9.436 0.020 . 1 . . . . A 32 LEU H . 31007 1 304 . 1 . 1 32 32 LEU HA H 1 5.473 0.020 . 1 . . . . A 32 LEU HA . 31007 1 305 . 1 . 1 32 32 LEU HB2 H 1 2.007 0.020 . 2 . . . . A 32 LEU HB2 . 31007 1 306 . 1 . 1 32 32 LEU HB3 H 1 1.607 0.020 . 2 . . . . A 32 LEU HB3 . 31007 1 307 . 1 . 1 32 32 LEU HG H 1 1.366 0.020 . 1 . . . . A 32 LEU HG . 31007 1 308 . 1 . 1 32 32 LEU HD11 H 1 0.704 0.020 . 2 . . . . A 32 LEU HD11 . 31007 1 309 . 1 . 1 32 32 LEU HD12 H 1 0.704 0.020 . 2 . . . . A 32 LEU HD12 . 31007 1 310 . 1 . 1 32 32 LEU HD13 H 1 0.704 0.020 . 2 . . . . A 32 LEU HD13 . 31007 1 311 . 1 . 1 32 32 LEU HD21 H 1 0.287 0.020 . 2 . . . . A 32 LEU HD21 . 31007 1 312 . 1 . 1 32 32 LEU HD22 H 1 0.287 0.020 . 2 . . . . A 32 LEU HD22 . 31007 1 313 . 1 . 1 32 32 LEU HD23 H 1 0.287 0.020 . 2 . . . . A 32 LEU HD23 . 31007 1 314 . 1 . 1 32 32 LEU C C 13 174.908 0.3 . 1 . . . . A 32 LEU C . 31007 1 315 . 1 . 1 32 32 LEU CA C 13 52.577 0.3 . 1 . . . . A 32 LEU CA . 31007 1 316 . 1 . 1 32 32 LEU CB C 13 44.059 0.3 . 1 . . . . A 32 LEU CB . 31007 1 317 . 1 . 1 32 32 LEU CG C 13 25.439 0.3 . 1 . . . . A 32 LEU CG . 31007 1 318 . 1 . 1 32 32 LEU CD1 C 13 28.410 0.3 . 1 . . . . A 32 LEU CD1 . 31007 1 319 . 1 . 1 32 32 LEU CD2 C 13 24.060 0.3 . 1 . . . . A 32 LEU CD2 . 31007 1 320 . 1 . 1 32 32 LEU N N 15 124.227 0.3 . 1 . . . . A 32 LEU N . 31007 1 321 . 1 . 1 33 33 ASN H H 1 10.151 0.020 . 1 . . . . A 33 ASN H . 31007 1 322 . 1 . 1 33 33 ASN HA H 1 5.123 0.020 . 1 . . . . A 33 ASN HA . 31007 1 323 . 1 . 1 33 33 ASN HB2 H 1 3.470 0.020 . 2 . . . . A 33 ASN HB2 . 31007 1 324 . 1 . 1 33 33 ASN HB3 H 1 3.006 0.020 . 2 . . . . A 33 ASN HB3 . 31007 1 325 . 1 . 1 33 33 ASN C C 13 176.590 0.3 . 1 . . . . A 33 ASN C . 31007 1 326 . 1 . 1 33 33 ASN CA C 13 50.598 0.3 . 1 . . . . A 33 ASN CA . 31007 1 327 . 1 . 1 33 33 ASN CB C 13 37.520 0.3 . 1 . . . . A 33 ASN CB . 31007 1 328 . 1 . 1 33 33 ASN N N 15 124.343 0.3 . 1 . . . . A 33 ASN N . 31007 1 329 . 1 . 1 34 34 GLN H H 1 8.682 0.020 . 1 . . . . A 34 GLN H . 31007 1 330 . 1 . 1 34 34 GLN HA H 1 3.040 0.020 . 1 . . . . A 34 GLN HA . 31007 1 331 . 1 . 1 34 34 GLN HB2 H 1 1.574 0.020 . 2 . . . . A 34 GLN HB2 . 31007 1 332 . 1 . 1 34 34 GLN HB3 H 1 1.361 0.020 . 2 . . . . A 34 GLN HB3 . 31007 1 333 . 1 . 1 34 34 GLN HG2 H 1 1.507 0.020 . 2 . . . . A 34 GLN HG2 . 31007 1 334 . 1 . 1 34 34 GLN HG3 H 1 1.314 0.020 . 2 . . . . A 34 GLN HG3 . 31007 1 335 . 1 . 1 34 34 GLN C C 13 174.082 0.3 . 1 . . . . A 34 GLN C . 31007 1 336 . 1 . 1 34 34 GLN CA C 13 60.878 0.3 . 1 . . . . A 34 GLN CA . 31007 1 337 . 1 . 1 34 34 GLN CB C 13 28.335 0.3 . 1 . . . . A 34 GLN CB . 31007 1 338 . 1 . 1 34 34 GLN CG C 13 34.247 0.3 . 1 . . . . A 34 GLN CG . 31007 1 339 . 1 . 1 34 34 GLN N N 15 118.100 0.3 . 1 . . . . A 34 GLN N . 31007 1 340 . 1 . 1 35 35 GLY H H 1 8.057 0.020 . 1 . . . . A 35 GLY H . 31007 1 341 . 1 . 1 35 35 GLY HA2 H 1 3.758 0.020 . 1 . . . . A 35 GLY HA2 . 31007 1 342 . 1 . 1 35 35 GLY HA3 H 1 3.758 0.020 . 1 . . . . A 35 GLY HA3 . 31007 1 343 . 1 . 1 35 35 GLY C C 13 174.923 0.3 . 1 . . . . A 35 GLY C . 31007 1 344 . 1 . 1 35 35 GLY CA C 13 47.157 0.3 . 1 . . . . A 35 GLY CA . 31007 1 345 . 1 . 1 35 35 GLY N N 15 106.470 0.3 . 1 . . . . A 35 GLY N . 31007 1 346 . 1 . 1 36 36 GLU H H 1 8.419 0.020 . 1 . . . . A 36 GLU H . 31007 1 347 . 1 . 1 36 36 GLU HA H 1 4.135 0.020 . 1 . . . . A 36 GLU HA . 31007 1 348 . 1 . 1 36 36 GLU HB2 H 1 2.296 0.020 . 2 . . . . A 36 GLU HB2 . 31007 1 349 . 1 . 1 36 36 GLU HB3 H 1 1.924 0.020 . 2 . . . . A 36 GLU HB3 . 31007 1 350 . 1 . 1 36 36 GLU HG2 H 1 2.387 0.020 . 1 . . . . A 36 GLU HG2 . 31007 1 351 . 1 . 1 36 36 GLU HG3 H 1 2.387 0.020 . 1 . . . . A 36 GLU HG3 . 31007 1 352 . 1 . 1 36 36 GLU C C 13 173.887 0.3 . 1 . . . . A 36 GLU C . 31007 1 353 . 1 . 1 36 36 GLU CA C 13 59.202 0.3 . 1 . . . . A 36 GLU CA . 31007 1 354 . 1 . 1 36 36 GLU CB C 13 31.240 0.3 . 1 . . . . A 36 GLU CB . 31007 1 355 . 1 . 1 36 36 GLU CG C 13 36.687 0.3 . 1 . . . . A 36 GLU CG . 31007 1 356 . 1 . 1 36 36 GLU N N 15 123.129 0.3 . 1 . . . . A 36 GLU N . 31007 1 357 . 1 . 1 37 37 PHE H H 1 8.659 0.020 . 1 . . . . A 37 PHE H . 31007 1 358 . 1 . 1 37 37 PHE HA H 1 4.124 0.020 . 1 . . . . A 37 PHE HA . 31007 1 359 . 1 . 1 37 37 PHE HB2 H 1 3.231 0.020 . 1 . . . . A 37 PHE HB2 . 31007 1 360 . 1 . 1 37 37 PHE HB3 H 1 3.231 0.020 . 1 . . . . A 37 PHE HB3 . 31007 1 361 . 1 . 1 37 37 PHE HD1 H 1 7.219 0.020 . 1 . . . . A 37 PHE HD1 . 31007 1 362 . 1 . 1 37 37 PHE HD2 H 1 7.219 0.020 . 1 . . . . A 37 PHE HD2 . 31007 1 363 . 1 . 1 37 37 PHE HE1 H 1 7.338 0.020 . 1 . . . . A 37 PHE HE1 . 31007 1 364 . 1 . 1 37 37 PHE HE2 H 1 7.338 0.020 . 1 . . . . A 37 PHE HE2 . 31007 1 365 . 1 . 1 37 37 PHE C C 13 176.125 0.3 . 1 . . . . A 37 PHE C . 31007 1 366 . 1 . 1 37 37 PHE CA C 13 61.439 0.3 . 1 . . . . A 37 PHE CA . 31007 1 367 . 1 . 1 37 37 PHE CB C 13 40.016 0.3 . 1 . . . . A 37 PHE CB . 31007 1 368 . 1 . 1 37 37 PHE N N 15 117.392 0.3 . 1 . . . . A 37 PHE N . 31007 1 369 . 1 . 1 38 38 LYS H H 1 8.562 0.020 . 1 . . . . A 38 LYS H . 31007 1 370 . 1 . 1 38 38 LYS HA H 1 3.561 0.020 . 1 . . . . A 38 LYS HA . 31007 1 371 . 1 . 1 38 38 LYS HB2 H 1 1.914 0.020 . 2 . . . . A 38 LYS HB2 . 31007 1 372 . 1 . 1 38 38 LYS HB3 H 1 1.808 0.020 . 2 . . . . A 38 LYS HB3 . 31007 1 373 . 1 . 1 38 38 LYS HG2 H 1 1.218 0.020 . 1 . . . . A 38 LYS HG2 . 31007 1 374 . 1 . 1 38 38 LYS HG3 H 1 1.218 0.020 . 1 . . . . A 38 LYS HG3 . 31007 1 375 . 1 . 1 38 38 LYS HD2 H 1 1.635 0.020 . 1 . . . . A 38 LYS HD2 . 31007 1 376 . 1 . 1 38 38 LYS HD3 H 1 1.635 0.020 . 1 . . . . A 38 LYS HD3 . 31007 1 377 . 1 . 1 38 38 LYS HE2 H 1 2.708 0.020 . 1 . . . . A 38 LYS HE2 . 31007 1 378 . 1 . 1 38 38 LYS HE3 H 1 2.708 0.020 . 1 . . . . A 38 LYS HE3 . 31007 1 379 . 1 . 1 38 38 LYS C C 13 174.070 0.3 . 1 . . . . A 38 LYS C . 31007 1 380 . 1 . 1 38 38 LYS CA C 13 60.493 0.3 . 1 . . . . A 38 LYS CA . 31007 1 381 . 1 . 1 38 38 LYS CB C 13 32.444 0.3 . 1 . . . . A 38 LYS CB . 31007 1 382 . 1 . 1 38 38 LYS CG C 13 26.925 0.3 . 1 . . . . A 38 LYS CG . 31007 1 383 . 1 . 1 38 38 LYS CD C 13 30.108 0.3 . 1 . . . . A 38 LYS CD . 31007 1 384 . 1 . 1 38 38 LYS N N 15 116.860 0.3 . 1 . . . . A 38 LYS N . 31007 1 385 . 1 . 1 39 39 GLU H H 1 7.465 0.020 . 1 . . . . A 39 GLU H . 31007 1 386 . 1 . 1 39 39 GLU HA H 1 3.880 0.020 . 1 . . . . A 39 GLU HA . 31007 1 387 . 1 . 1 39 39 GLU HB2 H 1 2.201 0.020 . 2 . . . . A 39 GLU HB2 . 31007 1 388 . 1 . 1 39 39 GLU HB3 H 1 2.116 0.020 . 2 . . . . A 39 GLU HB3 . 31007 1 389 . 1 . 1 39 39 GLU HG2 H 1 2.371 0.020 . 2 . . . . A 39 GLU HG2 . 31007 1 390 . 1 . 1 39 39 GLU HG3 H 1 2.307 0.020 . 2 . . . . A 39 GLU HG3 . 31007 1 391 . 1 . 1 39 39 GLU C C 13 175.450 0.3 . 1 . . . . A 39 GLU C . 31007 1 392 . 1 . 1 39 39 GLU CA C 13 59.804 0.3 . 1 . . . . A 39 GLU CA . 31007 1 393 . 1 . 1 39 39 GLU CB C 13 29.175 0.3 . 1 . . . . A 39 GLU CB . 31007 1 394 . 1 . 1 39 39 GLU CG C 13 36.581 0.3 . 1 . . . . A 39 GLU CG . 31007 1 395 . 1 . 1 39 39 GLU N N 15 118.406 0.3 . 1 . . . . A 39 GLU N . 31007 1 396 . 1 . 1 40 40 LEU H H 1 7.289 0.020 . 1 . . . . A 40 LEU H . 31007 1 397 . 1 . 1 40 40 LEU HA H 1 3.051 0.020 . 1 . . . . A 40 LEU HA . 31007 1 398 . 1 . 1 40 40 LEU HB2 H 1 1.340 0.020 . 1 . . . . A 40 LEU HB2 . 31007 1 399 . 1 . 1 40 40 LEU HB3 H 1 1.340 0.020 . 1 . . . . A 40 LEU HB3 . 31007 1 400 . 1 . 1 40 40 LEU HG H 1 1.020 0.020 . 1 . . . . A 40 LEU HG . 31007 1 401 . 1 . 1 40 40 LEU HD11 H 1 0.528 0.020 . 2 . . . . A 40 LEU HD11 . 31007 1 402 . 1 . 1 40 40 LEU HD12 H 1 0.528 0.020 . 2 . . . . A 40 LEU HD12 . 31007 1 403 . 1 . 1 40 40 LEU HD13 H 1 0.528 0.020 . 2 . . . . A 40 LEU HD13 . 31007 1 404 . 1 . 1 40 40 LEU HD21 H 1 0.421 0.020 . 2 . . . . A 40 LEU HD21 . 31007 1 405 . 1 . 1 40 40 LEU HD22 H 1 0.421 0.020 . 2 . . . . A 40 LEU HD22 . 31007 1 406 . 1 . 1 40 40 LEU HD23 H 1 0.421 0.020 . 2 . . . . A 40 LEU HD23 . 31007 1 407 . 1 . 1 40 40 LEU C C 13 172.618 0.3 . 1 . . . . A 40 LEU C . 31007 1 408 . 1 . 1 40 40 LEU CA C 13 59.230 0.3 . 1 . . . . A 40 LEU CA . 31007 1 409 . 1 . 1 40 40 LEU CB C 13 41.599 0.3 . 1 . . . . A 40 LEU CB . 31007 1 410 . 1 . 1 40 40 LEU CD1 C 13 24.696 0.3 . 1 . . . . A 40 LEU CD1 . 31007 1 411 . 1 . 1 40 40 LEU CD2 C 13 26.925 0.3 . 1 . . . . A 40 LEU CD2 . 31007 1 412 . 1 . 1 40 40 LEU N N 15 121.075 0.3 . 1 . . . . A 40 LEU N . 31007 1 413 . 1 . 1 41 41 VAL H H 1 8.103 0.020 . 1 . . . . A 41 VAL H . 31007 1 414 . 1 . 1 41 41 VAL HA H 1 3.219 0.020 . 1 . . . . A 41 VAL HA . 31007 1 415 . 1 . 1 41 41 VAL HB H 1 1.677 0.020 . 1 . . . . A 41 VAL HB . 31007 1 416 . 1 . 1 41 41 VAL HG11 H 1 0.556 0.020 . 2 . . . . A 41 VAL HG11 . 31007 1 417 . 1 . 1 41 41 VAL HG12 H 1 0.556 0.020 . 2 . . . . A 41 VAL HG12 . 31007 1 418 . 1 . 1 41 41 VAL HG13 H 1 0.556 0.020 . 2 . . . . A 41 VAL HG13 . 31007 1 419 . 1 . 1 41 41 VAL HG21 H 1 0.197 0.020 . 2 . . . . A 41 VAL HG21 . 31007 1 420 . 1 . 1 41 41 VAL HG22 H 1 0.197 0.020 . 2 . . . . A 41 VAL HG22 . 31007 1 421 . 1 . 1 41 41 VAL HG23 H 1 0.197 0.020 . 2 . . . . A 41 VAL HG23 . 31007 1 422 . 1 . 1 41 41 VAL C C 13 174.022 0.3 . 1 . . . . A 41 VAL C . 31007 1 423 . 1 . 1 41 41 VAL CA C 13 66.068 0.3 . 1 . . . . A 41 VAL CA . 31007 1 424 . 1 . 1 41 41 VAL CB C 13 31.301 0.3 . 1 . . . . A 41 VAL CB . 31007 1 425 . 1 . 1 41 41 VAL CG1 C 13 21.725 0.3 . 1 . . . . A 41 VAL CG1 . 31007 1 426 . 1 . 1 41 41 VAL CG2 C 13 21.725 0.3 . 1 . . . . A 41 VAL CG2 . 31007 1 427 . 1 . 1 41 41 VAL N N 15 117.592 0.3 . 1 . . . . A 41 VAL N . 31007 1 428 . 1 . 1 42 42 ARG H H 1 7.797 0.020 . 1 . . . . A 42 ARG H . 31007 1 429 . 1 . 1 42 42 ARG HA H 1 4.057 0.020 . 1 . . . . A 42 ARG HA . 31007 1 430 . 1 . 1 42 42 ARG HB2 H 1 1.861 0.020 . 2 . . . . A 42 ARG HB2 . 31007 1 431 . 1 . 1 42 42 ARG HB3 H 1 1.712 0.020 . 2 . . . . A 42 ARG HB3 . 31007 1 432 . 1 . 1 42 42 ARG HG2 H 1 1.587 0.020 . 1 . . . . A 42 ARG HG2 . 31007 1 433 . 1 . 1 42 42 ARG HG3 H 1 1.587 0.020 . 1 . . . . A 42 ARG HG3 . 31007 1 434 . 1 . 1 42 42 ARG HD2 H 1 3.060 0.020 . 1 . . . . A 42 ARG HD2 . 31007 1 435 . 1 . 1 42 42 ARG HD3 H 1 3.060 0.020 . 1 . . . . A 42 ARG HD3 . 31007 1 436 . 1 . 1 42 42 ARG C C 13 174.371 0.3 . 1 . . . . A 42 ARG C . 31007 1 437 . 1 . 1 42 42 ARG CA C 13 58.170 0.3 . 1 . . . . A 42 ARG CA . 31007 1 438 . 1 . 1 42 42 ARG CB C 13 30.293 0.3 . 1 . . . . A 42 ARG CB . 31007 1 439 . 1 . 1 42 42 ARG CG C 13 28.304 0.3 . 1 . . . . A 42 ARG CG . 31007 1 440 . 1 . 1 42 42 ARG CD C 13 43.585 0.3 . 1 . . . . A 42 ARG CD . 31007 1 441 . 1 . 1 42 42 ARG N N 15 116.812 0.3 . 1 . . . . A 42 ARG N . 31007 1 442 . 1 . 1 43 43 LYS H H 1 7.934 0.020 . 1 . . . . A 43 LYS H . 31007 1 443 . 1 . 1 43 43 LYS HA H 1 4.294 0.020 . 1 . . . . A 43 LYS HA . 31007 1 444 . 1 . 1 43 43 LYS HB2 H 1 1.988 0.020 . 2 . . . . A 43 LYS HB2 . 31007 1 445 . 1 . 1 43 43 LYS HB3 H 1 1.818 0.020 . 2 . . . . A 43 LYS HB3 . 31007 1 446 . 1 . 1 43 43 LYS HG2 H 1 1.346 0.020 . 2 . . . . A 43 LYS HG2 . 31007 1 447 . 1 . 1 43 43 LYS HG3 H 1 1.507 0.020 . 2 . . . . A 43 LYS HG3 . 31007 1 448 . 1 . 1 43 43 LYS HD2 H 1 1.715 0.020 . 1 . . . . A 43 LYS HD2 . 31007 1 449 . 1 . 1 43 43 LYS HD3 H 1 1.715 0.020 . 1 . . . . A 43 LYS HD3 . 31007 1 450 . 1 . 1 43 43 LYS HE2 H 1 2.964 0.020 . 1 . . . . A 43 LYS HE2 . 31007 1 451 . 1 . 1 43 43 LYS HE3 H 1 2.964 0.020 . 1 . . . . A 43 LYS HE3 . 31007 1 452 . 1 . 1 43 43 LYS C C 13 173.825 0.3 . 1 . . . . A 43 LYS C . 31007 1 453 . 1 . 1 43 43 LYS CA C 13 58.159 0.3 . 1 . . . . A 43 LYS CA . 31007 1 454 . 1 . 1 43 43 LYS CB C 13 33.196 0.3 . 1 . . . . A 43 LYS CB . 31007 1 455 . 1 . 1 43 43 LYS CG C 13 25.545 0.3 . 1 . . . . A 43 LYS CG . 31007 1 456 . 1 . 1 43 43 LYS CD C 13 28.729 0.3 . 1 . . . . A 43 LYS CD . 31007 1 457 . 1 . 1 43 43 LYS CE C 13 42.205 0.3 . 1 . . . . A 43 LYS CE . 31007 1 458 . 1 . 1 43 43 LYS N N 15 116.139 0.3 . 1 . . . . A 43 LYS N . 31007 1 459 . 1 . 1 44 44 ASP H H 1 8.394 0.020 . 1 . . . . A 44 ASP H . 31007 1 460 . 1 . 1 44 44 ASP HA H 1 5.261 0.020 . 1 . . . . A 44 ASP HA . 31007 1 461 . 1 . 1 44 44 ASP HB2 H 1 2.838 0.020 . 2 . . . . A 44 ASP HB2 . 31007 1 462 . 1 . 1 44 44 ASP HB3 H 1 2.551 0.020 . 2 . . . . A 44 ASP HB3 . 31007 1 463 . 1 . 1 44 44 ASP CA C 13 55.847 0.3 . 1 . . . . A 44 ASP CA . 31007 1 464 . 1 . 1 44 44 ASP CB C 13 44.576 0.3 . 1 . . . . A 44 ASP CB . 31007 1 465 . 1 . 1 44 44 ASP N N 15 116.115 0.3 . 1 . . . . A 44 ASP N . 31007 1 466 . 1 . 1 45 45 LEU H H 1 7.295 0.020 . 1 . . . . A 45 LEU H . 31007 1 467 . 1 . 1 45 45 LEU HA H 1 5.282 0.020 . 1 . . . . A 45 LEU HA . 31007 1 468 . 1 . 1 45 45 LEU HB2 H 1 1.712 0.020 . 1 . . . . A 45 LEU HB2 . 31007 1 469 . 1 . 1 45 45 LEU HB3 H 1 1.712 0.020 . 1 . . . . A 45 LEU HB3 . 31007 1 470 . 1 . 1 45 45 LEU HG H 1 1.298 0.020 . 1 . . . . A 45 LEU HG . 31007 1 471 . 1 . 1 45 45 LEU HD11 H 1 0.694 0.020 . 2 . . . . A 45 LEU HD11 . 31007 1 472 . 1 . 1 45 45 LEU HD12 H 1 0.694 0.020 . 2 . . . . A 45 LEU HD12 . 31007 1 473 . 1 . 1 45 45 LEU HD13 H 1 0.694 0.020 . 2 . . . . A 45 LEU HD13 . 31007 1 474 . 1 . 1 45 45 LEU HD21 H 1 0.834 0.020 . 2 . . . . A 45 LEU HD21 . 31007 1 475 . 1 . 1 45 45 LEU HD22 H 1 0.834 0.020 . 2 . . . . A 45 LEU HD22 . 31007 1 476 . 1 . 1 45 45 LEU HD23 H 1 0.834 0.020 . 2 . . . . A 45 LEU HD23 . 31007 1 477 . 1 . 1 45 45 LEU C C 13 174.893 0.3 . 1 . . . . A 45 LEU C . 31007 1 478 . 1 . 1 45 45 LEU CA C 13 53.524 0.3 . 1 . . . . A 45 LEU CA . 31007 1 479 . 1 . 1 45 45 LEU CB C 13 41.994 0.3 . 1 . . . . A 45 LEU CB . 31007 1 480 . 1 . 1 45 45 LEU CG C 13 26.076 0.3 . 1 . . . . A 45 LEU CG . 31007 1 481 . 1 . 1 45 45 LEU CD1 C 13 27.349 0.3 . 1 . . . . A 45 LEU CD1 . 31007 1 482 . 1 . 1 45 45 LEU CD2 C 13 24.590 0.3 . 1 . . . . A 45 LEU CD2 . 31007 1 483 . 1 . 1 45 45 LEU N N 15 122.031 0.3 . 1 . . . . A 45 LEU N . 31007 1 484 . 1 . 1 46 46 GLN H H 1 8.372 0.020 . 1 . . . . A 46 GLN H . 31007 1 485 . 1 . 1 46 46 GLN HA H 1 3.720 0.020 . 1 . . . . A 46 GLN HA . 31007 1 486 . 1 . 1 46 46 GLN HB2 H 1 1.988 0.020 . 1 . . . . A 46 GLN HB2 . 31007 1 487 . 1 . 1 46 46 GLN HB3 H 1 1.988 0.020 . 1 . . . . A 46 GLN HB3 . 31007 1 488 . 1 . 1 46 46 GLN HG2 H 1 2.195 0.020 . 1 . . . . A 46 GLN HG2 . 31007 1 489 . 1 . 1 46 46 GLN HG3 H 1 2.195 0.020 . 1 . . . . A 46 GLN HG3 . 31007 1 490 . 1 . 1 46 46 GLN C C 13 174.713 0.3 . 1 . . . . A 46 GLN C . 31007 1 491 . 1 . 1 46 46 GLN CA C 13 58.600 0.3 . 1 . . . . A 46 GLN CA . 31007 1 492 . 1 . 1 46 46 GLN CB C 13 28.831 0.3 . 1 . . . . A 46 GLN CB . 31007 1 493 . 1 . 1 46 46 GLN CG C 13 34.565 0.3 . 1 . . . . A 46 GLN CG . 31007 1 494 . 1 . 1 46 46 GLN N N 15 116.330 0.3 . 1 . . . . A 46 GLN N . 31007 1 495 . 1 . 1 47 47 ASN H H 1 9.959 0.020 . 1 . . . . A 47 ASN H . 31007 1 496 . 1 . 1 47 47 ASN HA H 1 4.719 0.020 . 1 . . . . A 47 ASN HA . 31007 1 497 . 1 . 1 47 47 ASN HB2 H 1 2.870 0.020 . 2 . . . . A 47 ASN HB2 . 31007 1 498 . 1 . 1 47 47 ASN HB3 H 1 2.551 0.020 . 2 . . . . A 47 ASN HB3 . 31007 1 499 . 1 . 1 47 47 ASN C C 13 174.293 0.3 . 1 . . . . A 47 ASN C . 31007 1 500 . 1 . 1 47 47 ASN CA C 13 55.416 0.3 . 1 . . . . A 47 ASN CA . 31007 1 501 . 1 . 1 47 47 ASN CB C 13 39.413 0.3 . 1 . . . . A 47 ASN CB . 31007 1 502 . 1 . 1 47 47 ASN N N 15 116.542 0.3 . 1 . . . . A 47 ASN N . 31007 1 503 . 1 . 1 48 48 PHE H H 1 9.204 0.020 . 1 . . . . A 48 PHE H . 31007 1 504 . 1 . 1 48 48 PHE HA H 1 4.645 0.020 . 1 . . . . A 48 PHE HA . 31007 1 505 . 1 . 1 48 48 PHE HB2 H 1 3.221 0.020 . 2 . . . . A 48 PHE HB2 . 31007 1 506 . 1 . 1 48 48 PHE HB3 H 1 2.987 0.020 . 2 . . . . A 48 PHE HB3 . 31007 1 507 . 1 . 1 48 48 PHE HD1 H 1 7.011 0.020 . 1 . . . . A 48 PHE HD1 . 31007 1 508 . 1 . 1 48 48 PHE HD2 H 1 7.011 0.020 . 1 . . . . A 48 PHE HD2 . 31007 1 509 . 1 . 1 48 48 PHE HE1 H 1 7.240 0.020 . 1 . . . . A 48 PHE HE1 . 31007 1 510 . 1 . 1 48 48 PHE HE2 H 1 7.240 0.020 . 1 . . . . A 48 PHE HE2 . 31007 1 511 . 1 . 1 48 48 PHE C C 13 175.299 0.3 . 1 . . . . A 48 PHE C . 31007 1 512 . 1 . 1 48 48 PHE CA C 13 57.739 0.3 . 1 . . . . A 48 PHE CA . 31007 1 513 . 1 . 1 48 48 PHE CB C 13 37.606 0.3 . 1 . . . . A 48 PHE CB . 31007 1 514 . 1 . 1 48 48 PHE N N 15 121.181 0.3 . 1 . . . . A 48 PHE N . 31007 1 515 . 1 . 1 49 49 LEU H H 1 7.608 0.020 . 1 . . . . A 49 LEU H . 31007 1 516 . 1 . 1 49 49 LEU HA H 1 5.006 0.020 . 1 . . . . A 49 LEU HA . 31007 1 517 . 1 . 1 49 49 LEU HB2 H 1 1.743 0.020 . 1 . . . . A 49 LEU HB2 . 31007 1 518 . 1 . 1 49 49 LEU HB3 H 1 1.743 0.020 . 1 . . . . A 49 LEU HB3 . 31007 1 519 . 1 . 1 49 49 LEU HG H 1 1.478 0.020 . 1 . . . . A 49 LEU HG . 31007 1 520 . 1 . 1 49 49 LEU HD11 H 1 0.816 0.020 . 2 . . . . A 49 LEU HD11 . 31007 1 521 . 1 . 1 49 49 LEU HD12 H 1 0.816 0.020 . 2 . . . . A 49 LEU HD12 . 31007 1 522 . 1 . 1 49 49 LEU HD13 H 1 0.816 0.020 . 2 . . . . A 49 LEU HD13 . 31007 1 523 . 1 . 1 49 49 LEU HD21 H 1 0.732 0.020 . 2 . . . . A 49 LEU HD21 . 31007 1 524 . 1 . 1 49 49 LEU HD22 H 1 0.732 0.020 . 2 . . . . A 49 LEU HD22 . 31007 1 525 . 1 . 1 49 49 LEU HD23 H 1 0.732 0.020 . 2 . . . . A 49 LEU HD23 . 31007 1 526 . 1 . 1 49 49 LEU C C 13 175.764 0.3 . 1 . . . . A 49 LEU C . 31007 1 527 . 1 . 1 49 49 LEU CA C 13 53.524 0.3 . 1 . . . . A 49 LEU CA . 31007 1 528 . 1 . 1 49 49 LEU CB C 13 40.102 0.3 . 1 . . . . A 49 LEU CB . 31007 1 529 . 1 . 1 49 49 LEU CD1 C 13 27.031 0.3 . 1 . . . . A 49 LEU CD1 . 31007 1 530 . 1 . 1 49 49 LEU CD2 C 13 23.954 0.3 . 1 . . . . A 49 LEU CD2 . 31007 1 531 . 1 . 1 49 49 LEU N N 15 118.158 0.3 . 1 . . . . A 49 LEU N . 31007 1 532 . 1 . 1 50 50 LYS H H 1 6.894 0.020 . 1 . . . . A 50 LYS H . 31007 1 533 . 1 . 1 50 50 LYS HA H 1 3.957 0.020 . 1 . . . . A 50 LYS HA . 31007 1 534 . 1 . 1 50 50 LYS HB2 H 1 2.158 0.020 . 2 . . . . A 50 LYS HB2 . 31007 1 535 . 1 . 1 50 50 LYS HB3 H 1 1.861 0.020 . 2 . . . . A 50 LYS HB3 . 31007 1 536 . 1 . 1 50 50 LYS HG2 H 1 1.330 0.020 . 2 . . . . A 50 LYS HG2 . 31007 1 537 . 1 . 1 50 50 LYS HG3 H 1 1.426 0.020 . 2 . . . . A 50 LYS HG3 . 31007 1 538 . 1 . 1 50 50 LYS HD2 H 1 1.731 0.020 . 1 . . . . A 50 LYS HD2 . 31007 1 539 . 1 . 1 50 50 LYS HD3 H 1 1.731 0.020 . 1 . . . . A 50 LYS HD3 . 31007 1 540 . 1 . 1 50 50 LYS HE2 H 1 2.996 0.020 . 1 . . . . A 50 LYS HE2 . 31007 1 541 . 1 . 1 50 50 LYS HE3 H 1 2.996 0.020 . 1 . . . . A 50 LYS HE3 . 31007 1 542 . 1 . 1 50 50 LYS C C 13 173.497 0.3 . 1 . . . . A 50 LYS C . 31007 1 543 . 1 . 1 50 50 LYS CA C 13 60.062 0.3 . 1 . . . . A 50 LYS CA . 31007 1 544 . 1 . 1 50 50 LYS CB C 13 32.616 0.3 . 1 . . . . A 50 LYS CB . 31007 1 545 . 1 . 1 50 50 LYS CG C 13 23.872 0.3 . 1 . . . . A 50 LYS CG . 31007 1 546 . 1 . 1 50 50 LYS CD C 13 29.471 0.3 . 1 . . . . A 50 LYS CD . 31007 1 547 . 1 . 1 50 50 LYS CE C 13 42.099 0.3 . 1 . . . . A 50 LYS CE . 31007 1 548 . 1 . 1 50 50 LYS N N 15 120.969 0.3 . 1 . . . . A 50 LYS N . 31007 1 549 . 1 . 1 51 51 LYS H H 1 8.446 0.020 . 1 . . . . A 51 LYS H . 31007 1 550 . 1 . 1 51 51 LYS HA H 1 3.983 0.020 . 1 . . . . A 51 LYS HA . 31007 1 551 . 1 . 1 51 51 LYS HB2 H 1 1.726 0.020 . 2 . . . . A 51 LYS HB2 . 31007 1 552 . 1 . 1 51 51 LYS HB3 H 1 1.635 0.020 . 2 . . . . A 51 LYS HB3 . 31007 1 553 . 1 . 1 51 51 LYS HG2 H 1 1.314 0.020 . 2 . . . . A 51 LYS HG2 . 31007 1 554 . 1 . 1 51 51 LYS HG3 H 1 1.378 0.020 . 2 . . . . A 51 LYS HG3 . 31007 1 555 . 1 . 1 51 51 LYS HE2 H 1 2.916 0.020 . 1 . . . . A 51 LYS HE2 . 31007 1 556 . 1 . 1 51 51 LYS HE3 H 1 2.916 0.020 . 1 . . . . A 51 LYS HE3 . 31007 1 557 . 1 . 1 51 51 LYS C C 13 172.746 0.3 . 1 . . . . A 51 LYS C . 31007 1 558 . 1 . 1 51 51 LYS CA C 13 59.030 0.3 . 1 . . . . A 51 LYS CA . 31007 1 559 . 1 . 1 51 51 LYS CB C 13 31.928 0.3 . 1 . . . . A 51 LYS CB . 31007 1 560 . 1 . 1 51 51 LYS CG C 13 24.909 0.3 . 1 . . . . A 51 LYS CG . 31007 1 561 . 1 . 1 51 51 LYS CD C 13 29.047 0.3 . 1 . . . . A 51 LYS CD . 31007 1 562 . 1 . 1 51 51 LYS CE C 13 42.099 0.3 . 1 . . . . A 51 LYS CE . 31007 1 563 . 1 . 1 51 51 LYS N N 15 118.454 0.3 . 1 . . . . A 51 LYS N . 31007 1 564 . 1 . 1 52 52 GLU H H 1 9.622 0.020 . 1 . . . . A 52 GLU H . 31007 1 565 . 1 . 1 52 52 GLU HA H 1 3.858 0.020 . 1 . . . . A 52 GLU HA . 31007 1 566 . 1 . 1 52 52 GLU HB2 H 1 1.967 0.020 . 2 . . . . A 52 GLU HB2 . 31007 1 567 . 1 . 1 52 52 GLU HB3 H 1 1.701 0.020 . 2 . . . . A 52 GLU HB3 . 31007 1 568 . 1 . 1 52 52 GLU HG2 H 1 2.163 0.020 . 1 . . . . A 52 GLU HG2 . 31007 1 569 . 1 . 1 52 52 GLU HG3 H 1 2.163 0.020 . 1 . . . . A 52 GLU HG3 . 31007 1 570 . 1 . 1 52 52 GLU C C 13 175.177 0.3 . 1 . . . . A 52 GLU C . 31007 1 571 . 1 . 1 52 52 GLU CA C 13 60.493 0.3 . 1 . . . . A 52 GLU CA . 31007 1 572 . 1 . 1 52 52 GLU CB C 13 28.142 0.3 . 1 . . . . A 52 GLU CB . 31007 1 573 . 1 . 1 52 52 GLU CG C 13 37.536 0.3 . 1 . . . . A 52 GLU CG . 31007 1 574 . 1 . 1 52 52 GLU N N 15 122.031 0.3 . 1 . . . . A 52 GLU N . 31007 1 575 . 1 . 1 53 53 ASN H H 1 8.013 0.020 . 1 . . . . A 53 ASN H . 31007 1 576 . 1 . 1 53 53 ASN HA H 1 4.209 0.020 . 1 . . . . A 53 ASN HA . 31007 1 577 . 1 . 1 53 53 ASN HB2 H 1 2.743 0.020 . 2 . . . . A 53 ASN HB2 . 31007 1 578 . 1 . 1 53 53 ASN HB3 H 1 2.583 0.020 . 2 . . . . A 53 ASN HB3 . 31007 1 579 . 1 . 1 53 53 ASN C C 13 175.910 0.3 . 1 . . . . A 53 ASN C . 31007 1 580 . 1 . 1 53 53 ASN CA C 13 55.193 0.3 . 1 . . . . A 53 ASN CA . 31007 1 581 . 1 . 1 53 53 ASN CB C 13 39.540 0.3 . 1 . . . . A 53 ASN CB . 31007 1 582 . 1 . 1 53 53 ASN N N 15 113.464 0.3 . 1 . . . . A 53 ASN N . 31007 1 583 . 1 . 1 54 54 LYS H H 1 7.404 0.020 . 1 . . . . A 54 LYS H . 31007 1 584 . 1 . 1 54 54 LYS HA H 1 4.185 0.020 . 1 . . . . A 54 LYS HA . 31007 1 585 . 1 . 1 54 54 LYS HB2 H 1 1.946 0.020 . 2 . . . . A 54 LYS HB2 . 31007 1 586 . 1 . 1 54 54 LYS HB3 H 1 1.786 0.020 . 2 . . . . A 54 LYS HB3 . 31007 1 587 . 1 . 1 54 54 LYS HG2 H 1 1.394 0.020 . 1 . . . . A 54 LYS HG2 . 31007 1 588 . 1 . 1 54 54 LYS HG3 H 1 1.394 0.020 . 1 . . . . A 54 LYS HG3 . 31007 1 589 . 1 . 1 54 54 LYS HD2 H 1 1.603 0.020 . 1 . . . . A 54 LYS HD2 . 31007 1 590 . 1 . 1 54 54 LYS HD3 H 1 1.603 0.020 . 1 . . . . A 54 LYS HD3 . 31007 1 591 . 1 . 1 54 54 LYS HE2 H 1 2.932 0.020 . 1 . . . . A 54 LYS HE2 . 31007 1 592 . 1 . 1 54 54 LYS HE3 H 1 2.932 0.020 . 1 . . . . A 54 LYS HE3 . 31007 1 593 . 1 . 1 54 54 LYS C C 13 176.111 0.3 . 1 . . . . A 54 LYS C . 31007 1 594 . 1 . 1 54 54 LYS CA C 13 56.923 0.3 . 1 . . . . A 54 LYS CA . 31007 1 595 . 1 . 1 54 54 LYS CB C 13 32.207 0.3 . 1 . . . . A 54 LYS CB . 31007 1 596 . 1 . 1 54 54 LYS CG C 13 24.802 0.3 . 1 . . . . A 54 LYS CG . 31007 1 597 . 1 . 1 54 54 LYS CD C 13 28.941 0.3 . 1 . . . . A 54 LYS CD . 31007 1 598 . 1 . 1 54 54 LYS CE C 13 36.051 0.3 . 1 . . . . A 54 LYS CE . 31007 1 599 . 1 . 1 54 54 LYS N N 15 115.703 0.3 . 1 . . . . A 54 LYS N . 31007 1 600 . 1 . 1 55 55 ASN H H 1 7.728 0.020 . 1 . . . . A 55 ASN H . 31007 1 601 . 1 . 1 55 55 ASN HA H 1 4.850 0.020 . 1 . . . . A 55 ASN HA . 31007 1 602 . 1 . 1 55 55 ASN HB2 H 1 2.910 0.020 . 2 . . . . A 55 ASN HB2 . 31007 1 603 . 1 . 1 55 55 ASN HB3 H 1 2.605 0.020 . 2 . . . . A 55 ASN HB3 . 31007 1 604 . 1 . 1 55 55 ASN C C 13 177.519 0.3 . 1 . . . . A 55 ASN C . 31007 1 605 . 1 . 1 55 55 ASN CA C 13 52.061 0.3 . 1 . . . . A 55 ASN CA . 31007 1 606 . 1 . 1 55 55 ASN CB C 13 39.929 0.3 . 1 . . . . A 55 ASN CB . 31007 1 607 . 1 . 1 55 55 ASN N N 15 117.450 0.3 . 1 . . . . A 55 ASN N . 31007 1 608 . 1 . 1 57 57 LYS H H 1 8.072 0.020 . 1 . . . . A 57 LYS H . 31007 1 609 . 1 . 1 57 57 LYS HA H 1 4.015 0.020 . 1 . . . . A 57 LYS HA . 31007 1 610 . 1 . 1 57 57 LYS HB2 H 1 1.850 0.020 . 2 . . . . A 57 LYS HB2 . 31007 1 611 . 1 . 1 57 57 LYS HB3 H 1 1.765 0.020 . 2 . . . . A 57 LYS HB3 . 31007 1 612 . 1 . 1 57 57 LYS HG2 H 1 1.442 0.020 . 1 . . . . A 57 LYS HG2 . 31007 1 613 . 1 . 1 57 57 LYS HG3 H 1 1.442 0.020 . 1 . . . . A 57 LYS HG3 . 31007 1 614 . 1 . 1 57 57 LYS HD2 H 1 1.667 0.020 . 2 . . . . A 57 LYS HD2 . 31007 1 615 . 1 . 1 57 57 LYS HD3 H 1 1.603 0.020 . 2 . . . . A 57 LYS HD3 . 31007 1 616 . 1 . 1 57 57 LYS HE2 H 1 2.936 0.020 . 1 . . . . A 57 LYS HE2 . 31007 1 617 . 1 . 1 57 57 LYS HE3 H 1 2.936 0.020 . 1 . . . . A 57 LYS HE3 . 31007 1 618 . 1 . 1 57 57 LYS CA C 13 58.242 0.3 . 1 . . . . A 57 LYS CA . 31007 1 619 . 1 . 1 57 57 LYS CB C 13 31.384 0.3 . 1 . . . . A 57 LYS CB . 31007 1 620 . 1 . 1 57 57 LYS CG C 13 24.802 0.3 . 1 . . . . A 57 LYS CG . 31007 1 621 . 1 . 1 57 57 LYS CD C 13 28.623 0.3 . 1 . . . . A 57 LYS CD . 31007 1 622 . 1 . 1 57 57 LYS CE C 13 42.099 0.3 . 1 . . . . A 57 LYS CE . 31007 1 623 . 1 . 1 57 57 LYS N N 15 116.742 0.3 . 1 . . . . A 57 LYS N . 31007 1 624 . 1 . 1 58 58 VAL H H 1 7.625 0.020 . 1 . . . . A 58 VAL H . 31007 1 625 . 1 . 1 58 58 VAL HA H 1 3.763 0.020 . 1 . . . . A 58 VAL HA . 31007 1 626 . 1 . 1 58 58 VAL HB H 1 2.445 0.020 . 1 . . . . A 58 VAL HB . 31007 1 627 . 1 . 1 58 58 VAL HG11 H 1 0.978 0.020 . 1 . . . . A 58 VAL HG11 . 31007 1 628 . 1 . 1 58 58 VAL HG12 H 1 0.978 0.020 . 1 . . . . A 58 VAL HG12 . 31007 1 629 . 1 . 1 58 58 VAL HG13 H 1 0.978 0.020 . 1 . . . . A 58 VAL HG13 . 31007 1 630 . 1 . 1 58 58 VAL HG21 H 1 0.978 0.020 . 1 . . . . A 58 VAL HG21 . 31007 1 631 . 1 . 1 58 58 VAL HG22 H 1 0.978 0.020 . 1 . . . . A 58 VAL HG22 . 31007 1 632 . 1 . 1 58 58 VAL HG23 H 1 0.978 0.020 . 1 . . . . A 58 VAL HG23 . 31007 1 633 . 1 . 1 58 58 VAL C C 13 173.527 0.3 . 1 . . . . A 58 VAL C . 31007 1 634 . 1 . 1 58 58 VAL CA C 13 66.151 0.3 . 1 . . . . A 58 VAL CA . 31007 1 635 . 1 . 1 58 58 VAL CB C 13 30.972 0.3 . 1 . . . . A 58 VAL CB . 31007 1 636 . 1 . 1 58 58 VAL CG1 C 13 22.574 0.3 . 1 . . . . A 58 VAL CG1 . 31007 1 637 . 1 . 1 58 58 VAL CG2 C 13 21.619 0.3 . 1 . . . . A 58 VAL CG2 . 31007 1 638 . 1 . 1 58 58 VAL N N 15 120.296 0.3 . 1 . . . . A 58 VAL N . 31007 1 639 . 1 . 1 59 59 ILE H H 1 7.414 0.020 . 1 . . . . A 59 ILE H . 31007 1 640 . 1 . 1 59 59 ILE HA H 1 3.691 0.020 . 1 . . . . A 59 ILE HA . 31007 1 641 . 1 . 1 59 59 ILE HB H 1 2.126 0.020 . 1 . . . . A 59 ILE HB . 31007 1 642 . 1 . 1 59 59 ILE HG12 H 1 1.638 0.020 . 2 . . . . A 59 ILE HG12 . 31007 1 643 . 1 . 1 59 59 ILE HG13 H 1 1.158 0.020 . 2 . . . . A 59 ILE HG13 . 31007 1 644 . 1 . 1 59 59 ILE HG21 H 1 0.935 0.020 . 1 . . . . A 59 ILE HG21 . 31007 1 645 . 1 . 1 59 59 ILE HG22 H 1 0.935 0.020 . 1 . . . . A 59 ILE HG22 . 31007 1 646 . 1 . 1 59 59 ILE HG23 H 1 0.935 0.020 . 1 . . . . A 59 ILE HG23 . 31007 1 647 . 1 . 1 59 59 ILE HD11 H 1 0.652 0.020 . 1 . . . . A 59 ILE HD11 . 31007 1 648 . 1 . 1 59 59 ILE HD12 H 1 0.652 0.020 . 1 . . . . A 59 ILE HD12 . 31007 1 649 . 1 . 1 59 59 ILE HD13 H 1 0.652 0.020 . 1 . . . . A 59 ILE HD13 . 31007 1 650 . 1 . 1 59 59 ILE CA C 13 64.421 0.3 . 1 . . . . A 59 ILE CA . 31007 1 651 . 1 . 1 59 59 ILE CB C 13 36.409 0.3 . 1 . . . . A 59 ILE CB . 31007 1 652 . 1 . 1 59 59 ILE CG1 C 13 27.667 0.3 . 1 . . . . A 59 ILE CG1 . 31007 1 653 . 1 . 1 59 59 ILE CG2 C 13 18.966 0.3 . 1 . . . . A 59 ILE CG2 . 31007 1 654 . 1 . 1 59 59 ILE CD1 C 13 12.069 0.3 . 1 . . . . A 59 ILE CD1 . 31007 1 655 . 1 . 1 59 59 ILE N N 15 119.185 0.3 . 1 . . . . A 59 ILE N . 31007 1 656 . 1 . 1 60 60 GLU H H 1 8.080 0.020 . 1 . . . . A 60 GLU H . 31007 1 657 . 1 . 1 60 60 GLU HA H 1 3.965 0.020 . 1 . . . . A 60 GLU HA . 31007 1 658 . 1 . 1 60 60 GLU HB2 H 1 2.137 0.020 . 2 . . . . A 60 GLU HB2 . 31007 1 659 . 1 . 1 60 60 GLU HB3 H 1 2.031 0.020 . 2 . . . . A 60 GLU HB3 . 31007 1 660 . 1 . 1 60 60 GLU HG2 H 1 2.323 0.020 . 1 . . . . A 60 GLU HG2 . 31007 1 661 . 1 . 1 60 60 GLU HG3 H 1 2.323 0.020 . 1 . . . . A 60 GLU HG3 . 31007 1 662 . 1 . 1 60 60 GLU C C 13 173.494 0.3 . 1 . . . . A 60 GLU C . 31007 1 663 . 1 . 1 60 60 GLU CA C 13 59.807 0.3 . 1 . . . . A 60 GLU CA . 31007 1 664 . 1 . 1 60 60 GLU CB C 13 28.747 0.3 . 1 . . . . A 60 GLU CB . 31007 1 665 . 1 . 1 60 60 GLU CG C 13 36.899 0.3 . 1 . . . . A 60 GLU CG . 31007 1 666 . 1 . 1 60 60 GLU N N 15 118.681 0.3 . 1 . . . . A 60 GLU N . 31007 1 667 . 1 . 1 61 61 HIS H H 1 7.975 0.020 . 1 . . . . A 61 HIS H . 31007 1 668 . 1 . 1 61 61 HIS HA H 1 4.506 0.020 . 1 . . . . A 61 HIS HA . 31007 1 669 . 1 . 1 61 61 HIS HB2 H 1 3.401 0.020 . 1 . . . . A 61 HIS HB2 . 31007 1 670 . 1 . 1 61 61 HIS HB3 H 1 3.401 0.020 . 1 . . . . A 61 HIS HB3 . 31007 1 671 . 1 . 1 61 61 HIS C C 13 174.961 0.3 . 1 . . . . A 61 HIS C . 31007 1 672 . 1 . 1 61 61 HIS CA C 13 58.571 0.3 . 1 . . . . A 61 HIS CA . 31007 1 673 . 1 . 1 61 61 HIS CB C 13 28.418 0.3 . 1 . . . . A 61 HIS CB . 31007 1 674 . 1 . 1 61 61 HIS N N 15 119.044 0.3 . 1 . . . . A 61 HIS N . 31007 1 675 . 1 . 1 62 62 ILE H H 1 8.322 0.020 . 1 . . . . A 62 ILE H . 31007 1 676 . 1 . 1 62 62 ILE HA H 1 3.667 0.020 . 1 . . . . A 62 ILE HA . 31007 1 677 . 1 . 1 62 62 ILE HB H 1 2.099 0.020 . 1 . . . . A 62 ILE HB . 31007 1 678 . 1 . 1 62 62 ILE HG12 H 1 2.019 0.020 . 1 . . . . A 62 ILE HG12 . 31007 1 679 . 1 . 1 62 62 ILE HG13 H 1 2.019 0.020 . 1 . . . . A 62 ILE HG13 . 31007 1 680 . 1 . 1 62 62 ILE HG21 H 1 0.914 0.020 . 1 . . . . A 62 ILE HG21 . 31007 1 681 . 1 . 1 62 62 ILE HG22 H 1 0.914 0.020 . 1 . . . . A 62 ILE HG22 . 31007 1 682 . 1 . 1 62 62 ILE HG23 H 1 0.914 0.020 . 1 . . . . A 62 ILE HG23 . 31007 1 683 . 1 . 1 62 62 ILE HD11 H 1 0.754 0.020 . 1 . . . . A 62 ILE HD11 . 31007 1 684 . 1 . 1 62 62 ILE HD12 H 1 0.754 0.020 . 1 . . . . A 62 ILE HD12 . 31007 1 685 . 1 . 1 62 62 ILE HD13 H 1 0.754 0.020 . 1 . . . . A 62 ILE HD13 . 31007 1 686 . 1 . 1 62 62 ILE C C 13 174.875 0.3 . 1 . . . . A 62 ILE C . 31007 1 687 . 1 . 1 62 62 ILE CA C 13 65.904 0.3 . 1 . . . . A 62 ILE CA . 31007 1 688 . 1 . 1 62 62 ILE CB C 13 37.974 0.3 . 1 . . . . A 62 ILE CB . 31007 1 689 . 1 . 1 62 62 ILE CG1 C 13 28.647 0.3 . 1 . . . . A 62 ILE CG1 . 31007 1 690 . 1 . 1 62 62 ILE CG2 C 13 17.081 0.3 . 1 . . . . A 62 ILE CG2 . 31007 1 691 . 1 . 1 62 62 ILE CD1 C 13 13.897 0.3 . 1 . . . . A 62 ILE CD1 . 31007 1 692 . 1 . 1 62 62 ILE N N 15 120.756 0.3 . 1 . . . . A 62 ILE N . 31007 1 693 . 1 . 1 63 63 PHE H H 1 8.088 0.020 . 1 . . . . A 63 PHE H . 31007 1 694 . 1 . 1 63 63 PHE HA H 1 3.178 0.020 . 1 . . . . A 63 PHE HA . 31007 1 695 . 1 . 1 63 63 PHE HB2 H 1 3.486 0.020 . 2 . . . . A 63 PHE HB2 . 31007 1 696 . 1 . 1 63 63 PHE HB3 H 1 2.816 0.020 . 2 . . . . A 63 PHE HB3 . 31007 1 697 . 1 . 1 63 63 PHE HD1 H 1 6.756 0.020 . 1 . . . . A 63 PHE HD1 . 31007 1 698 . 1 . 1 63 63 PHE HD2 H 1 6.756 0.020 . 1 . . . . A 63 PHE HD2 . 31007 1 699 . 1 . 1 63 63 PHE HE1 H 1 6.900 0.020 . 1 . . . . A 63 PHE HE1 . 31007 1 700 . 1 . 1 63 63 PHE HE2 H 1 6.900 0.020 . 1 . . . . A 63 PHE HE2 . 31007 1 701 . 1 . 1 63 63 PHE HZ H 1 6.986 0.020 . 1 . . . . A 63 PHE HZ . 31007 1 702 . 1 . 1 63 63 PHE C C 13 175.939 0.3 . 1 . . . . A 63 PHE C . 31007 1 703 . 1 . 1 63 63 PHE CA C 13 62.279 0.3 . 1 . . . . A 63 PHE CA . 31007 1 704 . 1 . 1 63 63 PHE CB C 13 38.139 0.3 . 1 . . . . A 63 PHE CB . 31007 1 705 . 1 . 1 63 63 PHE N N 15 119.192 0.3 . 1 . . . . A 63 PHE N . 31007 1 706 . 1 . 1 64 64 GLU H H 1 7.993 0.020 . 1 . . . . A 64 GLU H . 31007 1 707 . 1 . 1 64 64 GLU HA H 1 3.965 0.020 . 1 . . . . A 64 GLU HA . 31007 1 708 . 1 . 1 64 64 GLU HB2 H 1 2.201 0.020 . 2 . . . . A 64 GLU HB2 . 31007 1 709 . 1 . 1 64 64 GLU HB3 H 1 2.051 0.020 . 2 . . . . A 64 GLU HB3 . 31007 1 710 . 1 . 1 64 64 GLU HG2 H 1 2.307 0.020 . 2 . . . . A 64 GLU HG2 . 31007 1 711 . 1 . 1 64 64 GLU HG3 H 1 2.547 0.020 . 2 . . . . A 64 GLU HG3 . 31007 1 712 . 1 . 1 64 64 GLU C C 13 173.078 0.3 . 1 . . . . A 64 GLU C . 31007 1 713 . 1 . 1 64 64 GLU CA C 13 59.230 0.3 . 1 . . . . A 64 GLU CA . 31007 1 714 . 1 . 1 64 64 GLU CB C 13 29.489 0.3 . 1 . . . . A 64 GLU CB . 31007 1 715 . 1 . 1 64 64 GLU CG C 13 36.687 0.3 . 1 . . . . A 64 GLU CG . 31007 1 716 . 1 . 1 64 64 GLU N N 15 116.139 0.3 . 1 . . . . A 64 GLU N . 31007 1 717 . 1 . 1 65 65 ASP H H 1 8.088 0.020 . 1 . . . . A 65 ASP H . 31007 1 718 . 1 . 1 65 65 ASP HA H 1 4.228 0.020 . 1 . . . . A 65 ASP HA . 31007 1 719 . 1 . 1 65 65 ASP HB2 H 1 2.669 0.020 . 2 . . . . A 65 ASP HB2 . 31007 1 720 . 1 . 1 65 65 ASP HB3 H 1 2.445 0.020 . 2 . . . . A 65 ASP HB3 . 31007 1 721 . 1 . 1 65 65 ASP C C 13 173.581 0.3 . 1 . . . . A 65 ASP C . 31007 1 722 . 1 . 1 65 65 ASP CA C 13 56.676 0.3 . 1 . . . . A 65 ASP CA . 31007 1 723 . 1 . 1 65 65 ASP CB C 13 40.858 0.3 . 1 . . . . A 65 ASP CB . 31007 1 724 . 1 . 1 65 65 ASP N N 15 119.289 0.3 . 1 . . . . A 65 ASP N . 31007 1 725 . 1 . 1 66 66 LEU H H 1 7.674 0.020 . 1 . . . . A 66 LEU H . 31007 1 726 . 1 . 1 66 66 LEU HA H 1 4.057 0.020 . 1 . . . . A 66 LEU HA . 31007 1 727 . 1 . 1 66 66 LEU HB2 H 1 1.477 0.020 . 2 . . . . A 66 LEU HB2 . 31007 1 728 . 1 . 1 66 66 LEU HB3 H 1 0.991 0.020 . 2 . . . . A 66 LEU HB3 . 31007 1 729 . 1 . 1 66 66 LEU HG H 1 1.763 0.020 . 1 . . . . A 66 LEU HG . 31007 1 730 . 1 . 1 66 66 LEU HD11 H 1 0.598 0.020 . 1 . . . . A 66 LEU HD11 . 31007 1 731 . 1 . 1 66 66 LEU HD12 H 1 0.598 0.020 . 1 . . . . A 66 LEU HD12 . 31007 1 732 . 1 . 1 66 66 LEU HD13 H 1 0.598 0.020 . 1 . . . . A 66 LEU HD13 . 31007 1 733 . 1 . 1 66 66 LEU HD21 H 1 0.598 0.020 . 1 . . . . A 66 LEU HD21 . 31007 1 734 . 1 . 1 66 66 LEU HD22 H 1 0.598 0.020 . 1 . . . . A 66 LEU HD22 . 31007 1 735 . 1 . 1 66 66 LEU HD23 H 1 0.598 0.020 . 1 . . . . A 66 LEU HD23 . 31007 1 736 . 1 . 1 66 66 LEU C C 13 174.428 0.3 . 1 . . . . A 66 LEU C . 31007 1 737 . 1 . 1 66 66 LEU CA C 13 54.986 0.3 . 1 . . . . A 66 LEU CA . 31007 1 738 . 1 . 1 66 66 LEU CB C 13 42.339 0.3 . 1 . . . . A 66 LEU CB . 31007 1 739 . 1 . 1 66 66 LEU CG C 13 26.182 0.3 . 1 . . . . A 66 LEU CG . 31007 1 740 . 1 . 1 66 66 LEU CD1 C 13 21.831 0.3 . 1 . . . . A 66 LEU CD1 . 31007 1 741 . 1 . 1 66 66 LEU CD2 C 13 27.774 0.3 . 1 . . . . A 66 LEU CD2 . 31007 1 742 . 1 . 1 66 66 LEU N N 15 116.635 0.3 . 1 . . . . A 66 LEU N . 31007 1 743 . 1 . 1 67 67 ASP H H 1 7.318 0.020 . 1 . . . . A 67 ASP H . 31007 1 744 . 1 . 1 67 67 ASP HA H 1 4.333 0.020 . 1 . . . . A 67 ASP HA . 31007 1 745 . 1 . 1 67 67 ASP HB2 H 1 2.668 0.020 . 2 . . . . A 67 ASP HB2 . 31007 1 746 . 1 . 1 67 67 ASP HB3 H 1 1.776 0.020 . 2 . . . . A 67 ASP HB3 . 31007 1 747 . 1 . 1 67 67 ASP CA C 13 52.577 0.3 . 1 . . . . A 67 ASP CA . 31007 1 748 . 1 . 1 67 67 ASP CB C 13 38.295 0.3 . 1 . . . . A 67 ASP CB . 31007 1 749 . 1 . 1 67 67 ASP N N 15 119.150 0.3 . 1 . . . . A 67 ASP N . 31007 1 750 . 1 . 1 68 68 THR H H 1 8.270 0.020 . 1 . . . . A 68 THR H . 31007 1 751 . 1 . 1 68 68 THR HA H 1 3.943 0.020 . 1 . . . . A 68 THR HA . 31007 1 752 . 1 . 1 68 68 THR HB H 1 4.188 0.020 . 1 . . . . A 68 THR HB . 31007 1 753 . 1 . 1 68 68 THR HG21 H 1 1.180 0.020 . 1 . . . . A 68 THR HG21 . 31007 1 754 . 1 . 1 68 68 THR HG22 H 1 1.180 0.020 . 1 . . . . A 68 THR HG22 . 31007 1 755 . 1 . 1 68 68 THR HG23 H 1 1.180 0.020 . 1 . . . . A 68 THR HG23 . 31007 1 756 . 1 . 1 68 68 THR C C 13 176.109 0.3 . 1 . . . . A 68 THR C . 31007 1 757 . 1 . 1 68 68 THR CA C 13 64.967 0.3 . 1 . . . . A 68 THR CA . 31007 1 758 . 1 . 1 68 68 THR CB C 13 68.838 0.3 . 1 . . . . A 68 THR CB . 31007 1 759 . 1 . 1 68 68 THR CG2 C 13 22.362 0.3 . 1 . . . . A 68 THR CG2 . 31007 1 760 . 1 . 1 68 68 THR N N 15 119.929 0.3 . 1 . . . . A 68 THR N . 31007 1 761 . 1 . 1 69 69 ASN H H 1 7.712 0.020 . 1 . . . . A 69 ASN H . 31007 1 762 . 1 . 1 69 69 ASN HA H 1 4.760 0.020 . 1 . . . . A 69 ASN HA . 31007 1 763 . 1 . 1 69 69 ASN HB2 H 1 3.210 0.020 . 2 . . . . A 69 ASN HB2 . 31007 1 764 . 1 . 1 69 69 ASN HB3 H 1 2.711 0.020 . 2 . . . . A 69 ASN HB3 . 31007 1 765 . 1 . 1 69 69 ASN C C 13 177.596 0.3 . 1 . . . . A 69 ASN C . 31007 1 766 . 1 . 1 69 69 ASN CA C 13 51.803 0.3 . 1 . . . . A 69 ASN CA . 31007 1 767 . 1 . 1 69 69 ASN CB C 13 36.746 0.3 . 1 . . . . A 69 ASN CB . 31007 1 768 . 1 . 1 69 69 ASN N N 15 115.750 0.3 . 1 . . . . A 69 ASN N . 31007 1 769 . 1 . 1 70 70 ALA H H 1 7.834 0.020 . 1 . . . . A 70 ALA H . 31007 1 770 . 1 . 1 70 70 ALA HA H 1 4.081 0.020 . 1 . . . . A 70 ALA HA . 31007 1 771 . 1 . 1 70 70 ALA HB1 H 1 1.351 0.020 . 1 . . . . A 70 ALA HB1 . 31007 1 772 . 1 . 1 70 70 ALA HB2 H 1 1.351 0.020 . 1 . . . . A 70 ALA HB2 . 31007 1 773 . 1 . 1 70 70 ALA HB3 H 1 1.351 0.020 . 1 . . . . A 70 ALA HB3 . 31007 1 774 . 1 . 1 70 70 ALA C C 13 176.019 0.3 . 1 . . . . A 70 ALA C . 31007 1 775 . 1 . 1 70 70 ALA CA C 13 53.265 0.3 . 1 . . . . A 70 ALA CA . 31007 1 776 . 1 . 1 70 70 ALA CB C 13 16.785 0.3 . 1 . . . . A 70 ALA CB . 31007 1 777 . 1 . 1 70 70 ALA N N 15 120.154 0.3 . 1 . . . . A 70 ALA N . 31007 1 778 . 1 . 1 71 71 ASP H H 1 8.200 0.020 . 1 . . . . A 71 ASP H . 31007 1 779 . 1 . 1 71 71 ASP HA H 1 4.700 0.020 . 1 . . . . A 71 ASP HA . 31007 1 780 . 1 . 1 71 71 ASP HB2 H 1 3.040 0.020 . 2 . . . . A 71 ASP HB2 . 31007 1 781 . 1 . 1 71 71 ASP HB3 H 1 2.296 0.020 . 2 . . . . A 71 ASP HB3 . 31007 1 782 . 1 . 1 71 71 ASP C C 13 174.863 0.3 . 1 . . . . A 71 ASP C . 31007 1 783 . 1 . 1 71 71 ASP CA C 13 53.007 0.3 . 1 . . . . A 71 ASP CA . 31007 1 784 . 1 . 1 71 71 ASP CB C 13 40.274 0.3 . 1 . . . . A 71 ASP CB . 31007 1 785 . 1 . 1 71 71 ASP N N 15 117.698 0.3 . 1 . . . . A 71 ASP N . 31007 1 786 . 1 . 1 72 72 LYS H H 1 10.501 0.020 . 1 . . . . A 72 LYS H . 31007 1 787 . 1 . 1 72 72 LYS HA H 1 3.770 0.020 . 1 . . . . A 72 LYS HA . 31007 1 788 . 1 . 1 72 72 LYS HB2 H 1 2.275 0.020 . 2 . . . . A 72 LYS HB2 . 31007 1 789 . 1 . 1 72 72 LYS HB3 H 1 2.041 0.020 . 2 . . . . A 72 LYS HB3 . 31007 1 790 . 1 . 1 72 72 LYS HG2 H 1 1.282 0.020 . 1 . . . . A 72 LYS HG2 . 31007 1 791 . 1 . 1 72 72 LYS HG3 H 1 1.282 0.020 . 1 . . . . A 72 LYS HG3 . 31007 1 792 . 1 . 1 72 72 LYS HD2 H 1 1.426 0.020 . 1 . . . . A 72 LYS HD2 . 31007 1 793 . 1 . 1 72 72 LYS HD3 H 1 1.426 0.020 . 1 . . . . A 72 LYS HD3 . 31007 1 794 . 1 . 1 72 72 LYS HE2 H 1 2.980 0.020 . 1 . . . . A 72 LYS HE2 . 31007 1 795 . 1 . 1 72 72 LYS HE3 H 1 2.980 0.020 . 1 . . . . A 72 LYS HE3 . 31007 1 796 . 1 . 1 72 72 LYS C C 13 177.040 0.3 . 1 . . . . A 72 LYS C . 31007 1 797 . 1 . 1 72 72 LYS CA C 13 57.223 0.3 . 1 . . . . A 72 LYS CA . 31007 1 798 . 1 . 1 72 72 LYS CB C 13 28.400 0.3 . 1 . . . . A 72 LYS CB . 31007 1 799 . 1 . 1 72 72 LYS CG C 13 25.439 0.3 . 1 . . . . A 72 LYS CG . 31007 1 800 . 1 . 1 72 72 LYS CD C 13 25.439 0.3 . 1 . . . . A 72 LYS CD . 31007 1 801 . 1 . 1 72 72 LYS CE C 13 42.205 0.3 . 1 . . . . A 72 LYS CE . 31007 1 802 . 1 . 1 72 72 LYS N N 15 116.506 0.3 . 1 . . . . A 72 LYS N . 31007 1 803 . 1 . 1 73 73 GLN H H 1 7.902 0.020 . 1 . . . . A 73 GLN H . 31007 1 804 . 1 . 1 73 73 GLN HA H 1 5.155 0.020 . 1 . . . . A 73 GLN HA . 31007 1 805 . 1 . 1 73 73 GLN HB2 H 1 1.850 0.020 . 2 . . . . A 73 GLN HB2 . 31007 1 806 . 1 . 1 73 73 GLN HB3 H 1 1.701 0.020 . 2 . . . . A 73 GLN HB3 . 31007 1 807 . 1 . 1 73 73 GLN HG2 H 1 2.253 0.020 . 2 . . . . A 73 GLN HG2 . 31007 1 808 . 1 . 1 73 73 GLN HG3 H 1 2.045 0.020 . 2 . . . . A 73 GLN HG3 . 31007 1 809 . 1 . 1 73 73 GLN C C 13 177.656 0.3 . 1 . . . . A 73 GLN C . 31007 1 810 . 1 . 1 73 73 GLN CA C 13 53.696 0.3 . 1 . . . . A 73 GLN CA . 31007 1 811 . 1 . 1 73 73 GLN CB C 13 31.584 0.3 . 1 . . . . A 73 GLN CB . 31007 1 812 . 1 . 1 73 73 GLN CG C 13 32.337 0.3 . 1 . . . . A 73 GLN CG . 31007 1 813 . 1 . 1 73 73 GLN N N 15 114.723 0.3 . 1 . . . . A 73 GLN N . 31007 1 814 . 1 . 1 74 74 LEU H H 1 10.301 0.020 . 1 . . . . A 74 LEU H . 31007 1 815 . 1 . 1 74 74 LEU HA H 1 5.654 0.020 . 1 . . . . A 74 LEU HA . 31007 1 816 . 1 . 1 74 74 LEU HB2 H 1 1.963 0.020 . 2 . . . . A 74 LEU HB2 . 31007 1 817 . 1 . 1 74 74 LEU HB3 H 1 1.333 0.020 . 2 . . . . A 74 LEU HB3 . 31007 1 818 . 1 . 1 74 74 LEU HG H 1 1.138 0.020 . 1 . . . . A 74 LEU HG . 31007 1 819 . 1 . 1 74 74 LEU HD11 H 1 0.257 0.020 . 2 . . . . A 74 LEU HD11 . 31007 1 820 . 1 . 1 74 74 LEU HD12 H 1 0.257 0.020 . 2 . . . . A 74 LEU HD12 . 31007 1 821 . 1 . 1 74 74 LEU HD13 H 1 0.257 0.020 . 2 . . . . A 74 LEU HD13 . 31007 1 822 . 1 . 1 74 74 LEU HD21 H 1 0.037 0.020 . 2 . . . . A 74 LEU HD21 . 31007 1 823 . 1 . 1 74 74 LEU HD22 H 1 0.037 0.020 . 2 . . . . A 74 LEU HD22 . 31007 1 824 . 1 . 1 74 74 LEU HD23 H 1 0.037 0.020 . 2 . . . . A 74 LEU HD23 . 31007 1 825 . 1 . 1 74 74 LEU C C 13 174.308 0.3 . 1 . . . . A 74 LEU C . 31007 1 826 . 1 . 1 74 74 LEU CA C 13 52.663 0.3 . 1 . . . . A 74 LEU CA . 31007 1 827 . 1 . 1 74 74 LEU CB C 13 42.941 0.3 . 1 . . . . A 74 LEU CB . 31007 1 828 . 1 . 1 74 74 LEU CG C 13 25.864 0.3 . 1 . . . . A 74 LEU CG . 31007 1 829 . 1 . 1 74 74 LEU CD1 C 13 26.925 0.3 . 1 . . . . A 74 LEU CD1 . 31007 1 830 . 1 . 1 74 74 LEU CD2 C 13 22.574 0.3 . 1 . . . . A 74 LEU CD2 . 31007 1 831 . 1 . 1 74 74 LEU N N 15 123.687 0.3 . 1 . . . . A 74 LEU N . 31007 1 832 . 1 . 1 75 75 SER H H 1 8.991 0.020 . 1 . . . . A 75 SER H . 31007 1 833 . 1 . 1 75 75 SER HA H 1 4.730 0.020 . 1 . . . . A 75 SER HA . 31007 1 834 . 1 . 1 75 75 SER HB2 H 1 4.390 0.020 . 2 . . . . A 75 SER HB2 . 31007 1 835 . 1 . 1 75 75 SER HB3 H 1 3.921 0.020 . 2 . . . . A 75 SER HB3 . 31007 1 836 . 1 . 1 75 75 SER C C 13 177.235 0.3 . 1 . . . . A 75 SER C . 31007 1 837 . 1 . 1 75 75 SER CA C 13 56.621 0.3 . 1 . . . . A 75 SER CA . 31007 1 838 . 1 . 1 75 75 SER CB C 13 64.881 0.3 . 1 . . . . A 75 SER CB . 31007 1 839 . 1 . 1 75 75 SER N N 15 119.871 0.3 . 1 . . . . A 75 SER N . 31007 1 840 . 1 . 1 76 76 PHE H H 1 9.494 0.020 . 1 . . . . A 76 PHE H . 31007 1 841 . 1 . 1 76 76 PHE HA H 1 3.280 0.020 . 1 . . . . A 76 PHE HA . 31007 1 842 . 1 . 1 76 76 PHE HB2 H 1 2.636 0.020 . 2 . . . . A 76 PHE HB2 . 31007 1 843 . 1 . 1 76 76 PHE HB3 H 1 2.339 0.020 . 2 . . . . A 76 PHE HB3 . 31007 1 844 . 1 . 1 76 76 PHE HD1 H 1 6.330 0.020 . 1 . . . . A 76 PHE HD1 . 31007 1 845 . 1 . 1 76 76 PHE HD2 H 1 6.330 0.020 . 1 . . . . A 76 PHE HD2 . 31007 1 846 . 1 . 1 76 76 PHE HE1 H 1 6.851 0.020 . 1 . . . . A 76 PHE HE1 . 31007 1 847 . 1 . 1 76 76 PHE HE2 H 1 6.851 0.020 . 1 . . . . A 76 PHE HE2 . 31007 1 848 . 1 . 1 76 76 PHE C C 13 175.974 0.3 . 1 . . . . A 76 PHE C . 31007 1 849 . 1 . 1 76 76 PHE CA C 13 62.644 0.3 . 1 . . . . A 76 PHE CA . 31007 1 850 . 1 . 1 76 76 PHE CB C 13 38.381 0.3 . 1 . . . . A 76 PHE CB . 31007 1 851 . 1 . 1 76 76 PHE N N 15 123.944 0.3 . 1 . . . . A 76 PHE N . 31007 1 852 . 1 . 1 77 77 GLU H H 1 8.937 0.020 . 1 . . . . A 77 GLU H . 31007 1 853 . 1 . 1 77 77 GLU HA H 1 3.518 0.020 . 1 . . . . A 77 GLU HA . 31007 1 854 . 1 . 1 77 77 GLU HB2 H 1 1.917 0.020 . 2 . . . . A 77 GLU HB2 . 31007 1 855 . 1 . 1 77 77 GLU HB3 H 1 1.805 0.020 . 2 . . . . A 77 GLU HB3 . 31007 1 856 . 1 . 1 77 77 GLU HG2 H 1 2.227 0.020 . 2 . . . . A 77 GLU HG2 . 31007 1 857 . 1 . 1 77 77 GLU HG3 H 1 2.051 0.020 . 2 . . . . A 77 GLU HG3 . 31007 1 858 . 1 . 1 77 77 GLU C C 13 174.846 0.3 . 1 . . . . A 77 GLU C . 31007 1 859 . 1 . 1 77 77 GLU CA C 13 59.718 0.3 . 1 . . . . A 77 GLU CA . 31007 1 860 . 1 . 1 77 77 GLU CB C 13 28.917 0.3 . 1 . . . . A 77 GLU CB . 31007 1 861 . 1 . 1 77 77 GLU CG C 13 36.606 0.3 . 1 . . . . A 77 GLU CG . 31007 1 862 . 1 . 1 77 77 GLU N N 15 115.408 0.3 . 1 . . . . A 77 GLU N . 31007 1 863 . 1 . 1 78 78 GLU H H 1 7.166 0.020 . 1 . . . . A 78 GLU H . 31007 1 864 . 1 . 1 78 78 GLU HA H 1 4.113 0.020 . 1 . . . . A 78 GLU HA . 31007 1 865 . 1 . 1 78 78 GLU HB2 H 1 2.222 0.020 . 2 . . . . A 78 GLU HB2 . 31007 1 866 . 1 . 1 78 78 GLU HB3 H 1 2.063 0.020 . 2 . . . . A 78 GLU HB3 . 31007 1 867 . 1 . 1 78 78 GLU HG2 H 1 2.341 0.020 . 1 . . . . A 78 GLU HG2 . 31007 1 868 . 1 . 1 78 78 GLU HG3 H 1 2.341 0.020 . 1 . . . . A 78 GLU HG3 . 31007 1 869 . 1 . 1 78 78 GLU C C 13 172.431 0.3 . 1 . . . . A 78 GLU C . 31007 1 870 . 1 . 1 78 78 GLU CA C 13 57.825 0.3 . 1 . . . . A 78 GLU CA . 31007 1 871 . 1 . 1 78 78 GLU CB C 13 30.465 0.3 . 1 . . . . A 78 GLU CB . 31007 1 872 . 1 . 1 78 78 GLU CG C 13 36.475 0.3 . 1 . . . . A 78 GLU CG . 31007 1 873 . 1 . 1 78 78 GLU N N 15 116.246 0.3 . 1 . . . . A 78 GLU N . 31007 1 874 . 1 . 1 79 79 PHE H H 1 8.550 0.020 . 1 . . . . A 79 PHE H . 31007 1 875 . 1 . 1 79 79 PHE HA H 1 3.975 0.020 . 1 . . . . A 79 PHE HA . 31007 1 876 . 1 . 1 79 79 PHE HB2 H 1 3.136 0.020 . 1 . . . . A 79 PHE HB2 . 31007 1 877 . 1 . 1 79 79 PHE HB3 H 1 3.136 0.020 . 1 . . . . A 79 PHE HB3 . 31007 1 878 . 1 . 1 79 79 PHE HD1 H 1 6.983 0.020 . 1 . . . . A 79 PHE HD1 . 31007 1 879 . 1 . 1 79 79 PHE HD2 H 1 6.983 0.020 . 1 . . . . A 79 PHE HD2 . 31007 1 880 . 1 . 1 79 79 PHE HE1 H 1 7.163 0.020 . 1 . . . . A 79 PHE HE1 . 31007 1 881 . 1 . 1 79 79 PHE HE2 H 1 7.163 0.020 . 1 . . . . A 79 PHE HE2 . 31007 1 882 . 1 . 1 79 79 PHE HZ H 1 7.067 0.020 . 1 . . . . A 79 PHE HZ . 31007 1 883 . 1 . 1 79 79 PHE C C 13 175.737 0.3 . 1 . . . . A 79 PHE C . 31007 1 884 . 1 . 1 79 79 PHE CA C 13 61.125 0.3 . 1 . . . . A 79 PHE CA . 31007 1 885 . 1 . 1 79 79 PHE CB C 13 40.117 0.3 . 1 . . . . A 79 PHE CB . 31007 1 886 . 1 . 1 79 79 PHE N N 15 118.702 0.3 . 1 . . . . A 79 PHE N . 31007 1 887 . 1 . 1 80 80 ILE H H 1 7.979 0.020 . 1 . . . . A 80 ILE H . 31007 1 888 . 1 . 1 80 80 ILE HA H 1 3.152 0.020 . 1 . . . . A 80 ILE HA . 31007 1 889 . 1 . 1 80 80 ILE HB H 1 1.372 0.020 . 1 . . . . A 80 ILE HB . 31007 1 890 . 1 . 1 80 80 ILE HG12 H 1 0.946 0.020 . 2 . . . . A 80 ILE HG12 . 31007 1 891 . 1 . 1 80 80 ILE HG13 H 1 0.914 0.020 . 2 . . . . A 80 ILE HG13 . 31007 1 892 . 1 . 1 80 80 ILE HG21 H 1 0.229 0.020 . 1 . . . . A 80 ILE HG21 . 31007 1 893 . 1 . 1 80 80 ILE HG22 H 1 0.229 0.020 . 1 . . . . A 80 ILE HG22 . 31007 1 894 . 1 . 1 80 80 ILE HG23 H 1 0.229 0.020 . 1 . . . . A 80 ILE HG23 . 31007 1 895 . 1 . 1 80 80 ILE HD11 H 1 0.518 0.020 . 1 . . . . A 80 ILE HD11 . 31007 1 896 . 1 . 1 80 80 ILE HD12 H 1 0.518 0.020 . 1 . . . . A 80 ILE HD12 . 31007 1 897 . 1 . 1 80 80 ILE HD13 H 1 0.518 0.020 . 1 . . . . A 80 ILE HD13 . 31007 1 898 . 1 . 1 80 80 ILE C C 13 175.494 0.3 . 1 . . . . A 80 ILE C . 31007 1 899 . 1 . 1 80 80 ILE CA C 13 64.020 0.3 . 1 . . . . A 80 ILE CA . 31007 1 900 . 1 . 1 80 80 ILE CB C 13 37.176 0.3 . 1 . . . . A 80 ILE CB . 31007 1 901 . 1 . 1 80 80 ILE CG1 C 13 25.864 0.3 . 1 . . . . A 80 ILE CG1 . 31007 1 902 . 1 . 1 80 80 ILE CG2 C 13 18.860 0.3 . 1 . . . . A 80 ILE CG2 . 31007 1 903 . 1 . 1 80 80 ILE CD1 C 13 14.615 0.3 . 1 . . . . A 80 ILE CD1 . 31007 1 904 . 1 . 1 80 80 ILE N N 15 113.023 0.3 . 1 . . . . A 80 ILE N . 31007 1 905 . 1 . 1 81 81 MET H H 1 6.644 0.020 . 1 . . . . A 81 MET H . 31007 1 906 . 1 . 1 81 81 MET HA H 1 4.247 0.020 . 1 . . . . A 81 MET HA . 31007 1 907 . 1 . 1 81 81 MET HB2 H 1 1.935 0.020 . 1 . . . . A 81 MET HB2 . 31007 1 908 . 1 . 1 81 81 MET HB3 H 1 1.935 0.020 . 1 . . . . A 81 MET HB3 . 31007 1 909 . 1 . 1 81 81 MET HG2 H 1 2.403 0.020 . 2 . . . . A 81 MET HG2 . 31007 1 910 . 1 . 1 81 81 MET HG3 H 1 2.660 0.020 . 2 . . . . A 81 MET HG3 . 31007 1 911 . 1 . 1 81 81 MET HE1 H 1 1.920 0.020 . 1 . . . . A 81 MET HE1 . 31007 1 912 . 1 . 1 81 81 MET HE2 H 1 1.920 0.020 . 1 . . . . A 81 MET HE2 . 31007 1 913 . 1 . 1 81 81 MET HE3 H 1 1.920 0.020 . 1 . . . . A 81 MET HE3 . 31007 1 914 . 1 . 1 81 81 MET C C 13 172.941 0.3 . 1 . . . . A 81 MET C . 31007 1 915 . 1 . 1 81 81 MET CA C 13 55.502 0.3 . 1 . . . . A 81 MET CA . 31007 1 916 . 1 . 1 81 81 MET CB C 13 29.777 0.3 . 1 . . . . A 81 MET CB . 31007 1 917 . 1 . 1 81 81 MET CG C 13 31.700 0.3 . 1 . . . . A 81 MET CG . 31007 1 918 . 1 . 1 81 81 MET CE C 13 16.212 0.3 . 1 . . . . A 81 MET CE . 31007 1 919 . 1 . 1 81 81 MET N N 15 116.033 0.3 . 1 . . . . A 81 MET N . 31007 1 920 . 1 . 1 82 82 LEU H H 1 8.326 0.020 . 1 . . . . A 82 LEU H . 31007 1 921 . 1 . 1 82 82 LEU HA H 1 3.774 0.020 . 1 . . . . A 82 LEU HA . 31007 1 922 . 1 . 1 82 82 LEU HB2 H 1 1.451 0.020 . 2 . . . . A 82 LEU HB2 . 31007 1 923 . 1 . 1 82 82 LEU HB3 H 1 1.333 0.020 . 2 . . . . A 82 LEU HB3 . 31007 1 924 . 1 . 1 82 82 LEU HG H 1 1.987 0.020 . 1 . . . . A 82 LEU HG . 31007 1 925 . 1 . 1 82 82 LEU HD11 H 1 0.834 0.020 . 2 . . . . A 82 LEU HD11 . 31007 1 926 . 1 . 1 82 82 LEU HD12 H 1 0.834 0.020 . 2 . . . . A 82 LEU HD12 . 31007 1 927 . 1 . 1 82 82 LEU HD13 H 1 0.834 0.020 . 2 . . . . A 82 LEU HD13 . 31007 1 928 . 1 . 1 82 82 LEU HD21 H 1 0.668 0.020 . 2 . . . . A 82 LEU HD21 . 31007 1 929 . 1 . 1 82 82 LEU HD22 H 1 0.668 0.020 . 2 . . . . A 82 LEU HD22 . 31007 1 930 . 1 . 1 82 82 LEU HD23 H 1 0.668 0.020 . 2 . . . . A 82 LEU HD23 . 31007 1 931 . 1 . 1 82 82 LEU C C 13 173.739 0.3 . 1 . . . . A 82 LEU C . 31007 1 932 . 1 . 1 82 82 LEU CA C 13 57.747 0.3 . 1 . . . . A 82 LEU CA . 31007 1 933 . 1 . 1 82 82 LEU CB C 13 41.682 0.3 . 1 . . . . A 82 LEU CB . 31007 1 934 . 1 . 1 82 82 LEU CD1 C 13 23.211 0.3 . 1 . . . . A 82 LEU CD1 . 31007 1 935 . 1 . 1 82 82 LEU CD2 C 13 26.182 0.3 . 1 . . . . A 82 LEU CD2 . 31007 1 936 . 1 . 1 82 82 LEU N N 15 122.704 0.3 . 1 . . . . A 82 LEU N . 31007 1 937 . 1 . 1 83 83 MET H H 1 7.705 0.020 . 1 . . . . A 83 MET H . 31007 1 938 . 1 . 1 83 83 MET HA H 1 3.780 0.020 . 1 . . . . A 83 MET HA . 31007 1 939 . 1 . 1 83 83 MET HB2 H 1 2.179 0.020 . 2 . . . . A 83 MET HB2 . 31007 1 940 . 1 . 1 83 83 MET HB3 H 1 2.467 0.020 . 2 . . . . A 83 MET HB3 . 31007 1 941 . 1 . 1 83 83 MET HG2 H 1 1.971 0.020 . 1 . . . . A 83 MET HG2 . 31007 1 942 . 1 . 1 83 83 MET HG3 H 1 1.971 0.020 . 1 . . . . A 83 MET HG3 . 31007 1 943 . 1 . 1 83 83 MET C C 13 175.694 0.3 . 1 . . . . A 83 MET C . 31007 1 944 . 1 . 1 83 83 MET CA C 13 59.030 0.3 . 1 . . . . A 83 MET CA . 31007 1 945 . 1 . 1 83 83 MET CB C 13 33.305 0.3 . 1 . . . . A 83 MET CB . 31007 1 946 . 1 . 1 83 83 MET CG C 13 33.822 0.3 . 1 . . . . A 83 MET CG . 31007 1 947 . 1 . 1 83 83 MET N N 15 112.243 0.3 . 1 . . . . A 83 MET N . 31007 1 948 . 1 . 1 84 84 ALA H H 1 7.225 0.020 . 1 . . . . A 84 ALA H . 31007 1 949 . 1 . 1 84 84 ALA HA H 1 4.273 0.020 . 1 . . . . A 84 ALA HA . 31007 1 950 . 1 . 1 84 84 ALA HB1 H 1 1.457 0.020 . 1 . . . . A 84 ALA HB1 . 31007 1 951 . 1 . 1 84 84 ALA HB2 H 1 1.457 0.020 . 1 . . . . A 84 ALA HB2 . 31007 1 952 . 1 . 1 84 84 ALA HB3 H 1 1.457 0.020 . 1 . . . . A 84 ALA HB3 . 31007 1 953 . 1 . 1 84 84 ALA C C 13 174.400 0.3 . 1 . . . . A 84 ALA C . 31007 1 954 . 1 . 1 84 84 ALA CA C 13 53.351 0.3 . 1 . . . . A 84 ALA CA . 31007 1 955 . 1 . 1 84 84 ALA CB C 13 18.764 0.3 . 1 . . . . A 84 ALA CB . 31007 1 956 . 1 . 1 84 84 ALA N N 15 116.848 0.3 . 1 . . . . A 84 ALA N . 31007 1 957 . 1 . 1 85 85 ARG H H 1 7.445 0.020 . 1 . . . . A 85 ARG H . 31007 1 958 . 1 . 1 85 85 ARG HA H 1 4.166 0.020 . 1 . . . . A 85 ARG HA . 31007 1 959 . 1 . 1 85 85 ARG HB2 H 1 1.893 0.020 . 2 . . . . A 85 ARG HB2 . 31007 1 960 . 1 . 1 85 85 ARG HB3 H 1 1.776 0.020 . 2 . . . . A 85 ARG HB3 . 31007 1 961 . 1 . 1 85 85 ARG HG2 H 1 1.603 0.020 . 1 . . . . A 85 ARG HG2 . 31007 1 962 . 1 . 1 85 85 ARG HG3 H 1 1.603 0.020 . 1 . . . . A 85 ARG HG3 . 31007 1 963 . 1 . 1 85 85 ARG HD2 H 1 2.964 0.020 . 1 . . . . A 85 ARG HD2 . 31007 1 964 . 1 . 1 85 85 ARG HD3 H 1 2.964 0.020 . 1 . . . . A 85 ARG HD3 . 31007 1 965 . 1 . 1 85 85 ARG C C 13 175.494 0.3 . 1 . . . . A 85 ARG C . 31007 1 966 . 1 . 1 85 85 ARG CA C 13 56.019 0.3 . 1 . . . . A 85 ARG CA . 31007 1 967 . 1 . 1 85 85 ARG CB C 13 30.207 0.3 . 1 . . . . A 85 ARG CB . 31007 1 968 . 1 . 1 85 85 ARG CG C 13 26.925 0.3 . 1 . . . . A 85 ARG CG . 31007 1 969 . 1 . 1 85 85 ARG CD C 13 43.372 0.3 . 1 . . . . A 85 ARG CD . 31007 1 970 . 1 . 1 85 85 ARG N N 15 115.644 0.3 . 1 . . . . A 85 ARG N . 31007 1 971 . 1 . 1 86 86 LEU H H 1 7.140 0.020 . 1 . . . . A 86 LEU H . 31007 1 972 . 1 . 1 86 86 LEU HA H 1 4.261 0.020 . 1 . . . . A 86 LEU HA . 31007 1 973 . 1 . 1 86 86 LEU HB2 H 1 1.575 0.020 . 1 . . . . A 86 LEU HB2 . 31007 1 974 . 1 . 1 86 86 LEU HB3 H 1 1.575 0.020 . 1 . . . . A 86 LEU HB3 . 31007 1 975 . 1 . 1 86 86 LEU HG H 1 1.294 0.020 . 1 . . . . A 86 LEU HG . 31007 1 976 . 1 . 1 86 86 LEU HD11 H 1 0.813 0.020 . 2 . . . . A 86 LEU HD11 . 31007 1 977 . 1 . 1 86 86 LEU HD12 H 1 0.813 0.020 . 2 . . . . A 86 LEU HD12 . 31007 1 978 . 1 . 1 86 86 LEU HD13 H 1 0.813 0.020 . 2 . . . . A 86 LEU HD13 . 31007 1 979 . 1 . 1 86 86 LEU HD21 H 1 0.674 0.020 . 2 . . . . A 86 LEU HD21 . 31007 1 980 . 1 . 1 86 86 LEU HD22 H 1 0.674 0.020 . 2 . . . . A 86 LEU HD22 . 31007 1 981 . 1 . 1 86 86 LEU HD23 H 1 0.674 0.020 . 2 . . . . A 86 LEU HD23 . 31007 1 982 . 1 . 1 86 86 LEU CA C 13 54.814 0.3 . 1 . . . . A 86 LEU CA . 31007 1 983 . 1 . 1 86 86 LEU CB C 13 41.478 0.3 . 1 . . . . A 86 LEU CB . 31007 1 984 . 1 . 1 86 86 LEU CG C 13 26.288 0.3 . 1 . . . . A 86 LEU CG . 31007 1 985 . 1 . 1 86 86 LEU CD1 C 13 23.529 0.3 . 1 . . . . A 86 LEU CD1 . 31007 1 986 . 1 . 1 86 86 LEU CD2 C 13 22.680 0.3 . 1 . . . . A 86 LEU CD2 . 31007 1 987 . 1 . 1 86 86 LEU N N 15 117.698 0.3 . 1 . . . . A 86 LEU N . 31007 1 988 . 1 . 1 87 87 THR H H 1 7.733 0.020 . 1 . . . . A 87 THR H . 31007 1 989 . 1 . 1 87 87 THR HA H 1 4.028 0.020 . 1 . . . . A 87 THR HA . 31007 1 990 . 1 . 1 87 87 THR HB H 1 3.962 0.020 . 1 . . . . A 87 THR HB . 31007 1 991 . 1 . 1 87 87 THR HG21 H 1 0.860 0.020 . 1 . . . . A 87 THR HG21 . 31007 1 992 . 1 . 1 87 87 THR HG22 H 1 0.860 0.020 . 1 . . . . A 87 THR HG22 . 31007 1 993 . 1 . 1 87 87 THR HG23 H 1 0.860 0.020 . 1 . . . . A 87 THR HG23 . 31007 1 994 . 1 . 1 87 87 THR C C 13 177.894 0.3 . 1 . . . . A 87 THR C . 31007 1 995 . 1 . 1 87 87 THR CA C 13 62.196 0.3 . 1 . . . . A 87 THR CA . 31007 1 996 . 1 . 1 87 87 THR CB C 13 69.364 0.3 . 1 . . . . A 87 THR CB . 31007 1 997 . 1 . 1 87 87 THR N N 15 111.665 0.3 . 1 . . . . A 87 THR N . 31007 1 998 . 1 . 1 88 88 TRP H H 1 7.552 0.020 . 1 . . . . A 88 TRP H . 31007 1 999 . 1 . 1 88 88 TRP HA H 1 4.528 0.020 . 1 . . . . A 88 TRP HA . 31007 1 1000 . 1 . 1 88 88 TRP HB2 H 1 3.054 0.020 . 1 . . . . A 88 TRP HB2 . 31007 1 1001 . 1 . 1 88 88 TRP HB3 H 1 3.054 0.020 . 1 . . . . A 88 TRP HB3 . 31007 1 1002 . 1 . 1 88 88 TRP HD1 H 1 7.093 0.020 . 1 . . . . A 88 TRP HD1 . 31007 1 1003 . 1 . 1 88 88 TRP HE1 H 1 10.040 0.020 . 1 . . . . A 88 TRP HE1 . 31007 1 1004 . 1 . 1 88 88 TRP HZ2 H 1 7.321 0.020 . 1 . . . . A 88 TRP HZ2 . 31007 1 1005 . 1 . 1 88 88 TRP C C 13 176.097 0.3 . 1 . . . . A 88 TRP C . 31007 1 1006 . 1 . 1 88 88 TRP CA C 13 56.879 0.3 . 1 . . . . A 88 TRP CA . 31007 1 1007 . 1 . 1 88 88 TRP CB C 13 29.175 0.3 . 1 . . . . A 88 TRP CB . 31007 1 1008 . 1 . 1 88 88 TRP N N 15 122.031 0.3 . 1 . . . . A 88 TRP N . 31007 1 1009 . 1 . 1 88 88 TRP NE1 N 15 128.970 0.3 . 1 . . . . A 88 TRP NE1 . 31007 1 1010 . 1 . 1 89 89 ALA H H 1 7.807 0.020 . 1 . . . . A 89 ALA H . 31007 1 1011 . 1 . 1 89 89 ALA HA H 1 4.665 0.020 . 1 . . . . A 89 ALA HA . 31007 1 1012 . 1 . 1 89 89 ALA HB1 H 1 1.165 0.020 . 1 . . . . A 89 ALA HB1 . 31007 1 1013 . 1 . 1 89 89 ALA HB2 H 1 1.165 0.020 . 1 . . . . A 89 ALA HB2 . 31007 1 1014 . 1 . 1 89 89 ALA HB3 H 1 1.165 0.020 . 1 . . . . A 89 ALA HB3 . 31007 1 1015 . 1 . 1 89 89 ALA CA C 13 52.663 0.3 . 1 . . . . A 89 ALA CA . 31007 1 1016 . 1 . 1 89 89 ALA CB C 13 18.936 0.3 . 1 . . . . A 89 ALA CB . 31007 1 1017 . 1 . 1 89 89 ALA N N 15 123.905 0.3 . 1 . . . . A 89 ALA N . 31007 1 1018 . 1 . 1 100 100 GLY H H 1 8.192 0.020 . 1 . . . . A 100 GLY H . 31007 1 1019 . 1 . 1 100 100 GLY HA2 H 1 3.997 0.020 . 1 . . . . A 100 GLY HA2 . 31007 1 1020 . 1 . 1 100 100 GLY HA3 H 1 3.997 0.020 . 1 . . . . A 100 GLY HA3 . 31007 1 1021 . 1 . 1 100 100 GLY N N 15 109.268 0.3 . 1 . . . . A 100 GLY N . 31007 1 1022 . 1 . 1 107 107 PRO C C 13 175.177 0.3 . 1 . . . . A 107 PRO C . 31007 1 1023 . 1 . 1 108 108 GLY H H 1 8.386 0.020 . 1 . . . . A 108 GLY H . 31007 1 1024 . 1 . 1 108 108 GLY HA2 H 1 3.943 0.020 . 1 . . . . A 108 GLY HA2 . 31007 1 1025 . 1 . 1 108 108 GLY HA3 H 1 3.943 0.020 . 1 . . . . A 108 GLY HA3 . 31007 1 1026 . 1 . 1 108 108 GLY C C 13 175.809 0.3 . 1 . . . . A 108 GLY C . 31007 1 1027 . 1 . 1 108 108 GLY CA C 13 45.060 0.3 . 1 . . . . A 108 GLY CA . 31007 1 1028 . 1 . 1 108 108 GLY N N 15 109.583 0.3 . 1 . . . . A 108 GLY N . 31007 1 1029 . 1 . 1 109 109 LEU H H 1 8.063 0.020 . 1 . . . . A 109 LEU H . 31007 1 1030 . 1 . 1 109 109 LEU HA H 1 4.282 0.020 . 1 . . . . A 109 LEU HA . 31007 1 1031 . 1 . 1 109 109 LEU CA C 13 55.627 0.3 . 1 . . . . A 109 LEU CA . 31007 1 1032 . 1 . 1 109 109 LEU N N 15 121.425 0.3 . 1 . . . . A 109 LEU N . 31007 1 1033 . 1 . 1 113 113 THR H H 1 7.647 0.020 . 1 . . . . A 113 THR H . 31007 1 1034 . 1 . 1 113 113 THR HA H 1 4.521 0.020 . 1 . . . . A 113 THR HA . 31007 1 1035 . 1 . 1 113 113 THR CA C 13 58.654 0.3 . 1 . . . . A 113 THR CA . 31007 1 1036 . 1 . 1 113 113 THR CB C 13 70.600 0.3 . 1 . . . . A 113 THR CB . 31007 1 1037 . 1 . 1 113 113 THR CG2 C 13 29.471 0.3 . 1 . . . . A 113 THR CG2 . 31007 1 1038 . 1 . 1 113 113 THR N N 15 113.306 0.3 . 1 . . . . A 113 THR N . 31007 1 stop_ save_