data_26946 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26946 _Entry.Title ; Backbone and Side Chain Chemical Shift Assignments for C-terminal truncated S100A4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-17 _Entry.Accession_date 2016-11-17 _Entry.Last_release_date 2016-11-17 _Entry.Original_release_date 2016-11-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gyula Palfy . . . . 26946 2 Andrea Bodor . . . . 26946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 88 26946 '1H chemical shifts' 517 26946 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-05-23 . original BMRB . 26946 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25136 'Chemical Shift Assignments for S100A4dC' 26946 BMRB 26956 'C-terminal truncated S100A4 in complex with C-ERMAD fragment of ezrin' 26946 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26946 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28493957 _Citation.Full_citation . _Citation.Title ; Ezrin interacts with S100A4 via both its N- and C-terminal domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 12 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e0177489 _Citation.Page_last e0177489 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Beata Biri-Kovacs . . . . 26946 1 2 Bence Kiss . . . . 26946 1 3 Henrietta Vadaszi . . . . 26946 1 4 Gergo Gogl . . . . 26946 1 5 Gyula Palfy . . . . 26946 1 6 Gyorgy Torok . . . . 26946 1 7 Laszlo Homolya . . . . 26946 1 8 Andrea Bodor . . . . 26946 1 9 Laszlo Nyitray . . . . 26946 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26946 _Assembly.ID 1 _Assembly.Name Ca-S100A4d9 _Assembly.BMRB_code . _Assembly.Number_of_components 6 _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 21929.2 _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 'S100A4d9, 1' 1 $S100A4d9 A . yes native no no . . . 26946 1 2 'S100A4d9, 2' 1 $S100A4d9 A . yes native no no . . . 26946 1 3 'CALCIUM ION, 1' 2 $entity_CA B . no na no no . . . 26946 1 4 'CALCIUM ION, 2' 2 $entity_CA B . no na no no . . . 26946 1 5 'CALCIUM ION, 3' 2 $entity_CA B . no na no no . . . 26946 1 6 'CALCIUM ION, 4' 2 $entity_CA B . no na no no . . . 26946 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2MRD . . 'solution NMR' . . . 26946 1 yes PDB 2Q91 . . X-ray 1.63 . . 26946 1 yes PDB 3C1V . . X-ray 1.5 . . 26946 1 yes PDB 3CGA . . X-ray 2.03 . . 26946 1 yes PDB 3KO0 . . X-ray 2.3 . . 26946 1 yes PDB 4HSZ . . X-ray 2.25 . . 26946 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A4d9 _Entity.Sf_category entity _Entity.Sf_framecode S100A4d9 _Entity.Entry_ID 26946 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A4d9 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNEFFEG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10884.45 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP P26447 . . . . . . . . . . . . . . . . 26946 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 -2 GLY . 26946 1 2 -1 SER . 26946 1 3 0 HIS . 26946 1 4 1 MET . 26946 1 5 2 ALA . 26946 1 6 3 CYS . 26946 1 7 4 PRO . 26946 1 8 5 LEU . 26946 1 9 6 GLU . 26946 1 10 7 LYS . 26946 1 11 8 ALA . 26946 1 12 9 LEU . 26946 1 13 10 ASP . 26946 1 14 11 VAL . 26946 1 15 12 MET . 26946 1 16 13 VAL . 26946 1 17 14 SER . 26946 1 18 15 THR . 26946 1 19 16 PHE . 26946 1 20 17 HIS . 26946 1 21 18 LYS . 26946 1 22 19 TYR . 26946 1 23 20 SER . 26946 1 24 21 GLY . 26946 1 25 22 LYS . 26946 1 26 23 GLU . 26946 1 27 24 GLY . 26946 1 28 25 ASP . 26946 1 29 26 LYS . 26946 1 30 27 PHE . 26946 1 31 28 LYS . 26946 1 32 29 LEU . 26946 1 33 30 ASN . 26946 1 34 31 LYS . 26946 1 35 32 SER . 26946 1 36 33 GLU . 26946 1 37 34 LEU . 26946 1 38 35 LYS . 26946 1 39 36 GLU . 26946 1 40 37 LEU . 26946 1 41 38 LEU . 26946 1 42 39 THR . 26946 1 43 40 ARG . 26946 1 44 41 GLU . 26946 1 45 42 LEU . 26946 1 46 43 PRO . 26946 1 47 44 SER . 26946 1 48 45 PHE . 26946 1 49 46 LEU . 26946 1 50 47 GLY . 26946 1 51 48 LYS . 26946 1 52 49 ARG . 26946 1 53 50 THR . 26946 1 54 51 ASP . 26946 1 55 52 GLU . 26946 1 56 53 ALA . 26946 1 57 54 ALA . 26946 1 58 55 PHE . 26946 1 59 56 GLN . 26946 1 60 57 LYS . 26946 1 61 58 LEU . 26946 1 62 59 MET . 26946 1 63 60 SER . 26946 1 64 61 ASN . 26946 1 65 62 LEU . 26946 1 66 63 ASP . 26946 1 67 64 SER . 26946 1 68 65 ASN . 26946 1 69 66 ARG . 26946 1 70 67 ASP . 26946 1 71 68 ASN . 26946 1 72 69 GLU . 26946 1 73 70 VAL . 26946 1 74 71 ASP . 26946 1 75 72 PHE . 26946 1 76 73 GLN . 26946 1 77 74 GLU . 26946 1 78 75 TYR . 26946 1 79 76 CYS . 26946 1 80 77 VAL . 26946 1 81 78 PHE . 26946 1 82 79 LEU . 26946 1 83 80 SER . 26946 1 84 81 CYS . 26946 1 85 82 ILE . 26946 1 86 83 ALA . 26946 1 87 84 MET . 26946 1 88 85 MET . 26946 1 89 86 CYS . 26946 1 90 87 ASN . 26946 1 91 88 GLU . 26946 1 92 89 PHE . 26946 1 93 90 PHE . 26946 1 94 91 GLU . 26946 1 95 92 GLY . 26946 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 . GLY 1 1 26946 1 . SER 2 2 26946 1 . HIS 3 3 26946 1 . MET 4 4 26946 1 . ALA 5 5 26946 1 . CYS 6 6 26946 1 . PRO 7 7 26946 1 . LEU 8 8 26946 1 . GLU 9 9 26946 1 . LYS 10 10 26946 1 . ALA 11 11 26946 1 . LEU 12 12 26946 1 . ASP 13 13 26946 1 . VAL 14 14 26946 1 . MET 15 15 26946 1 . VAL 16 16 26946 1 . SER 17 17 26946 1 . THR 18 18 26946 1 . PHE 19 19 26946 1 . HIS 20 20 26946 1 . LYS 21 21 26946 1 . TYR 22 22 26946 1 . SER 23 23 26946 1 . GLY 24 24 26946 1 . LYS 25 25 26946 1 . GLU 26 26 26946 1 . GLY 27 27 26946 1 . ASP 28 28 26946 1 . LYS 29 29 26946 1 . PHE 30 30 26946 1 . LYS 31 31 26946 1 . LEU 32 32 26946 1 . ASN 33 33 26946 1 . LYS 34 34 26946 1 . SER 35 35 26946 1 . GLU 36 36 26946 1 . LEU 37 37 26946 1 . LYS 38 38 26946 1 . GLU 39 39 26946 1 . LEU 40 40 26946 1 . LEU 41 41 26946 1 . THR 42 42 26946 1 . ARG 43 43 26946 1 . GLU 44 44 26946 1 . LEU 45 45 26946 1 . PRO 46 46 26946 1 . SER 47 47 26946 1 . PHE 48 48 26946 1 . LEU 49 49 26946 1 . GLY 50 50 26946 1 . LYS 51 51 26946 1 . ARG 52 52 26946 1 . THR 53 53 26946 1 . ASP 54 54 26946 1 . GLU 55 55 26946 1 . ALA 56 56 26946 1 . ALA 57 57 26946 1 . PHE 58 58 26946 1 . GLN 59 59 26946 1 . LYS 60 60 26946 1 . LEU 61 61 26946 1 . MET 62 62 26946 1 . SER 63 63 26946 1 . ASN 64 64 26946 1 . LEU 65 65 26946 1 . ASP 66 66 26946 1 . SER 67 67 26946 1 . ASN 68 68 26946 1 . ARG 69 69 26946 1 . ASP 70 70 26946 1 . ASN 71 71 26946 1 . GLU 72 72 26946 1 . VAL 73 73 26946 1 . ASP 74 74 26946 1 . PHE 75 75 26946 1 . GLN 76 76 26946 1 . GLU 77 77 26946 1 . TYR 78 78 26946 1 . CYS 79 79 26946 1 . VAL 80 80 26946 1 . PHE 81 81 26946 1 . LEU 82 82 26946 1 . SER 83 83 26946 1 . CYS 84 84 26946 1 . ILE 85 85 26946 1 . ALA 86 86 26946 1 . MET 87 87 26946 1 . MET 88 88 26946 1 . CYS 89 89 26946 1 . ASN 90 90 26946 1 . GLU 91 91 26946 1 . PHE 92 92 26946 1 . PHE 93 93 26946 1 . GLU 94 94 26946 1 . GLY 95 95 26946 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 26946 _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 26946 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 26946 2 CA 'Three letter code' 26946 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 26946 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 26946 _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 $S100A4d9 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 26946 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 26946 _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 $S100A4d9 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 26946 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 26946 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 26946 CA InChI=1S/Ca/q+2 InChI InChI 1.03 26946 CA [Ca++] SMILES CACTVS 3.341 26946 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 26946 CA [Ca+2] SMILES ACDLabs 10.04 26946 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 26946 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26946 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 26946 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26946 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26946 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26946 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100A4d9 '[U-100% 15N]' . . 1 $S100A4d9 . . 0.55 0.3 0.8 mM . . . . 26946 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 26946 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 26946 1 4 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 26946 1 5 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 26946 1 6 NaN3 'natural abundance' . . . . . . 3 . . mM . . . . 26946 1 7 D2O '[U-100% 2H]' . . . . . . 50 . . uL . . . . 26946 1 8 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 26946 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 26946 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.17 . M 26946 1 pH 6 . pH 26946 1 pressure 1 . atm 26946 1 temperature 300 . K 26946 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26946 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26946 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26946 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26946 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26946 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26946 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26946 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26946 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26946 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 26946 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 700 . . . 26946 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 26946 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26946 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26946 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26946 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26946 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 26946 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26946 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26946 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26946 1 2 '3D 1H-15N NOESY' . . . 26946 1 3 '3D 1H-15N TOCSY' . . . 26946 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 HIS H H 1 8.645 0.020 . 1 . . . . 0 HIS H . 26946 1 2 . 1 1 3 3 HIS HA H 1 4.149 0.020 . 1 . . . . 0 HIS HA . 26946 1 3 . 1 1 3 3 HIS N N 15 121.402 0.3 . 1 . . . . 0 HIS N . 26946 1 4 . 1 1 5 5 ALA H H 1 8.381 0.020 . 1 . . . . 2 ALA H . 26946 1 5 . 1 1 5 5 ALA HA H 1 4.415 0.020 . 1 . . . . 2 ALA HA . 26946 1 6 . 1 1 5 5 ALA HB1 H 1 1.438 0.020 . 1 . . . . 2 ALA HB . 26946 1 7 . 1 1 5 5 ALA HB2 H 1 1.438 0.020 . 1 . . . . 2 ALA HB . 26946 1 8 . 1 1 5 5 ALA HB3 H 1 1.438 0.020 . 1 . . . . 2 ALA HB . 26946 1 9 . 1 1 5 5 ALA N N 15 125.197 0.3 . 1 . . . . 2 ALA N . 26946 1 10 . 1 1 6 6 CYS H H 1 8.764 0.020 . 1 . . . . 3 CYS H . 26946 1 11 . 1 1 6 6 CYS HA H 1 4.802 0.020 . 1 . . . . 3 CYS HA . 26946 1 12 . 1 1 6 6 CYS HB2 H 1 2.905 0.020 . 1 . . . . 3 CYS HB2 . 26946 1 13 . 1 1 6 6 CYS HB3 H 1 2.905 0.020 . 1 . . . . 3 CYS HB3 . 26946 1 14 . 1 1 6 6 CYS N N 15 120.492 0.3 . 1 . . . . 3 CYS N . 26946 1 15 . 1 1 8 8 LEU H H 1 10.711 0.020 . 1 . . . . 5 LEU H . 26946 1 16 . 1 1 8 8 LEU HA H 1 4.251 0.020 . 1 . . . . 5 LEU HA . 26946 1 17 . 1 1 8 8 LEU HB2 H 1 1.643 0.020 . 1 . . . . 5 LEU HB2 . 26946 1 18 . 1 1 8 8 LEU HB3 H 1 1.643 0.020 . 1 . . . . 5 LEU HB3 . 26946 1 19 . 1 1 8 8 LEU HD11 H 1 0.999 0.020 . 1 . . . . 5 LEU HD1 . 26946 1 20 . 1 1 8 8 LEU HD12 H 1 0.999 0.020 . 1 . . . . 5 LEU HD1 . 26946 1 21 . 1 1 8 8 LEU HD13 H 1 0.999 0.020 . 1 . . . . 5 LEU HD1 . 26946 1 22 . 1 1 8 8 LEU HD21 H 1 0.999 0.020 . 1 . . . . 5 LEU HD2 . 26946 1 23 . 1 1 8 8 LEU HD22 H 1 0.999 0.020 . 1 . . . . 5 LEU HD2 . 26946 1 24 . 1 1 8 8 LEU HD23 H 1 0.999 0.020 . 1 . . . . 5 LEU HD2 . 26946 1 25 . 1 1 8 8 LEU N N 15 121.921 0.3 . 1 . . . . 5 LEU N . 26946 1 26 . 1 1 9 9 GLU H H 1 7.005 0.020 . 1 . . . . 6 GLU H . 26946 1 27 . 1 1 9 9 GLU HA H 1 4.226 0.020 . 1 . . . . 6 GLU HA . 26946 1 28 . 1 1 9 9 GLU HB2 H 1 2.125 0.020 . 1 . . . . 6 GLU HB2 . 26946 1 29 . 1 1 9 9 GLU HB3 H 1 2.125 0.020 . 1 . . . . 6 GLU HB3 . 26946 1 30 . 1 1 9 9 GLU HG2 H 1 2.376 0.020 . 1 . . . . 6 GLU HG2 . 26946 1 31 . 1 1 9 9 GLU HG3 H 1 2.376 0.020 . 1 . . . . 6 GLU HG3 . 26946 1 32 . 1 1 9 9 GLU N N 15 116.998 0.3 . 1 . . . . 6 GLU N . 26946 1 33 . 1 1 10 10 LYS H H 1 8.109 0.020 . 1 . . . . 7 LYS H . 26946 1 34 . 1 1 10 10 LYS HA H 1 4.200 0.020 . 1 . . . . 7 LYS HA . 26946 1 35 . 1 1 10 10 LYS HB2 H 1 1.997 0.020 . 1 . . . . 7 LYS HB2 . 26946 1 36 . 1 1 10 10 LYS HB3 H 1 1.997 0.020 . 1 . . . . 7 LYS HB3 . 26946 1 37 . 1 1 10 10 LYS HG2 H 1 1.564 0.020 . 1 . . . . 7 LYS HG2 . 26946 1 38 . 1 1 10 10 LYS HG3 H 1 1.564 0.020 . 1 . . . . 7 LYS HG3 . 26946 1 39 . 1 1 10 10 LYS N N 15 119.486 0.3 . 1 . . . . 7 LYS N . 26946 1 40 . 1 1 11 11 ALA H H 1 8.379 0.020 . 1 . . . . 8 ALA H . 26946 1 41 . 1 1 11 11 ALA HA H 1 4.172 0.020 . 1 . . . . 8 ALA HA . 26946 1 42 . 1 1 11 11 ALA HB1 H 1 1.452 0.020 . 1 . . . . 8 ALA HB . 26946 1 43 . 1 1 11 11 ALA HB2 H 1 1.452 0.020 . 1 . . . . 8 ALA HB . 26946 1 44 . 1 1 11 11 ALA HB3 H 1 1.452 0.020 . 1 . . . . 8 ALA HB . 26946 1 45 . 1 1 11 11 ALA N N 15 122.080 0.3 . 1 . . . . 8 ALA N . 26946 1 46 . 1 1 12 12 LEU H H 1 8.441 0.020 . 1 . . . . 9 LEU H . 26946 1 47 . 1 1 12 12 LEU HA H 1 4.104 0.020 . 1 . . . . 9 LEU HA . 26946 1 48 . 1 1 12 12 LEU HB2 H 1 1.645 0.020 . 1 . . . . 9 LEU HB2 . 26946 1 49 . 1 1 12 12 LEU HB3 H 1 1.645 0.020 . 1 . . . . 9 LEU HB3 . 26946 1 50 . 1 1 12 12 LEU HD11 H 1 0.849 0.020 . 1 . . . . 9 LEU HD1 . 26946 1 51 . 1 1 12 12 LEU HD12 H 1 0.849 0.020 . 1 . . . . 9 LEU HD1 . 26946 1 52 . 1 1 12 12 LEU HD13 H 1 0.849 0.020 . 1 . . . . 9 LEU HD1 . 26946 1 53 . 1 1 12 12 LEU HD21 H 1 0.849 0.020 . 1 . . . . 9 LEU HD2 . 26946 1 54 . 1 1 12 12 LEU HD22 H 1 0.849 0.020 . 1 . . . . 9 LEU HD2 . 26946 1 55 . 1 1 12 12 LEU HD23 H 1 0.849 0.020 . 1 . . . . 9 LEU HD2 . 26946 1 56 . 1 1 12 12 LEU N N 15 116.647 0.3 . 1 . . . . 9 LEU N . 26946 1 57 . 1 1 13 13 ASP H H 1 8.443 0.020 . 1 . . . . 10 ASP H . 26946 1 58 . 1 1 13 13 ASP HA H 1 4.186 0.020 . 1 . . . . 10 ASP HA . 26946 1 59 . 1 1 13 13 ASP HB2 H 1 3.095 0.020 . 1 . . . . 10 ASP HB2 . 26946 1 60 . 1 1 13 13 ASP HB3 H 1 3.095 0.020 . 1 . . . . 10 ASP HB3 . 26946 1 61 . 1 1 13 13 ASP N N 15 118.319 0.3 . 1 . . . . 10 ASP N . 26946 1 62 . 1 1 14 14 VAL H H 1 8.543 0.020 . 1 . . . . 11 VAL H . 26946 1 63 . 1 1 14 14 VAL HA H 1 4.118 0.020 . 1 . . . . 11 VAL HA . 26946 1 64 . 1 1 14 14 VAL HB H 1 2.329 0.020 . 1 . . . . 11 VAL HB . 26946 1 65 . 1 1 14 14 VAL HG11 H 1 0.836 0.020 . 1 . . . . 11 VAL HG1 . 26946 1 66 . 1 1 14 14 VAL HG12 H 1 0.836 0.020 . 1 . . . . 11 VAL HG1 . 26946 1 67 . 1 1 14 14 VAL HG13 H 1 0.836 0.020 . 1 . . . . 11 VAL HG1 . 26946 1 68 . 1 1 14 14 VAL HG21 H 1 1.232 0.020 . 1 . . . . 11 VAL HG2 . 26946 1 69 . 1 1 14 14 VAL HG22 H 1 1.232 0.020 . 1 . . . . 11 VAL HG2 . 26946 1 70 . 1 1 14 14 VAL HG23 H 1 1.232 0.020 . 1 . . . . 11 VAL HG2 . 26946 1 71 . 1 1 14 14 VAL N N 15 118.932 0.3 . 1 . . . . 11 VAL N . 26946 1 72 . 1 1 15 15 MET H H 1 8.591 0.020 . 1 . . . . 12 MET H . 26946 1 73 . 1 1 15 15 MET HA H 1 4.073 0.020 . 1 . . . . 12 MET HA . 26946 1 74 . 1 1 15 15 MET HB2 H 1 1.682 0.020 . 1 . . . . 12 MET HB2 . 26946 1 75 . 1 1 15 15 MET HB3 H 1 1.682 0.020 . 1 . . . . 12 MET HB3 . 26946 1 76 . 1 1 15 15 MET HG2 H 1 2.331 0.020 . 1 . . . . 12 MET HG2 . 26946 1 77 . 1 1 15 15 MET HG3 H 1 2.331 0.020 . 1 . . . . 12 MET HG3 . 26946 1 78 . 1 1 15 15 MET N N 15 124.524 0.3 . 1 . . . . 12 MET N . 26946 1 79 . 1 1 16 16 VAL H H 1 8.441 0.020 . 1 . . . . 13 VAL H . 26946 1 80 . 1 1 16 16 VAL HA H 1 3.983 0.020 . 1 . . . . 13 VAL HA . 26946 1 81 . 1 1 16 16 VAL HB H 1 2.349 0.020 . 1 . . . . 13 VAL HB . 26946 1 82 . 1 1 16 16 VAL HG11 H 1 0.865 0.020 . 1 . . . . 13 VAL HG1 . 26946 1 83 . 1 1 16 16 VAL HG12 H 1 0.865 0.020 . 1 . . . . 13 VAL HG1 . 26946 1 84 . 1 1 16 16 VAL HG13 H 1 0.865 0.020 . 1 . . . . 13 VAL HG1 . 26946 1 85 . 1 1 16 16 VAL HG21 H 1 1.193 0.020 . 1 . . . . 13 VAL HG2 . 26946 1 86 . 1 1 16 16 VAL HG22 H 1 1.193 0.020 . 1 . . . . 13 VAL HG2 . 26946 1 87 . 1 1 16 16 VAL HG23 H 1 1.193 0.020 . 1 . . . . 13 VAL HG2 . 26946 1 88 . 1 1 16 16 VAL N N 15 121.452 0.3 . 1 . . . . 13 VAL N . 26946 1 89 . 1 1 17 17 SER H H 1 9.172 0.020 . 1 . . . . 14 SER H . 26946 1 90 . 1 1 17 17 SER HA H 1 4.067 0.020 . 1 . . . . 14 SER HA . 26946 1 91 . 1 1 17 17 SER HB2 H 1 4.473 0.020 . 1 . . . . 14 SER HB2 . 26946 1 92 . 1 1 17 17 SER HB3 H 1 4.473 0.020 . 1 . . . . 14 SER HB3 . 26946 1 93 . 1 1 17 17 SER N N 15 115.651 0.3 . 1 . . . . 14 SER N . 26946 1 94 . 1 1 18 18 THR H H 1 8.680 0.020 . 1 . . . . 15 THR H . 26946 1 95 . 1 1 18 18 THR HA H 1 3.990 0.020 . 1 . . . . 15 THR HA . 26946 1 96 . 1 1 18 18 THR HB H 1 4.312 0.020 . 1 . . . . 15 THR HB . 26946 1 97 . 1 1 18 18 THR HG1 H 1 5.794 0.020 . 1 . . . . 15 THR HG1 . 26946 1 98 . 1 1 18 18 THR HG21 H 1 1.491 0.020 . 1 . . . . 15 THR HG2 . 26946 1 99 . 1 1 18 18 THR HG22 H 1 1.491 0.020 . 1 . . . . 15 THR HG2 . 26946 1 100 . 1 1 18 18 THR HG23 H 1 1.491 0.020 . 1 . . . . 15 THR HG2 . 26946 1 101 . 1 1 18 18 THR N N 15 118.639 0.3 . 1 . . . . 15 THR N . 26946 1 102 . 1 1 19 19 PHE H H 1 6.985 0.020 . 1 . . . . 16 PHE H . 26946 1 103 . 1 1 19 19 PHE HA H 1 3.541 0.020 . 1 . . . . 16 PHE HA . 26946 1 104 . 1 1 19 19 PHE HB2 H 1 3.092 0.020 . 1 . . . . 16 PHE HB2 . 26946 1 105 . 1 1 19 19 PHE HB3 H 1 3.092 0.020 . 1 . . . . 16 PHE HB3 . 26946 1 106 . 1 1 19 19 PHE N N 15 119.459 0.3 . 1 . . . . 16 PHE N . 26946 1 107 . 1 1 20 20 HIS H H 1 7.124 0.020 . 1 . . . . 17 HIS H . 26946 1 108 . 1 1 20 20 HIS HA H 1 5.091 0.020 . 1 . . . . 17 HIS HA . 26946 1 109 . 1 1 20 20 HIS HB2 H 1 3.058 0.020 . 1 . . . . 17 HIS HB2 . 26946 1 110 . 1 1 20 20 HIS HB3 H 1 3.058 0.020 . 1 . . . . 17 HIS HB3 . 26946 1 111 . 1 1 20 20 HIS N N 15 115.426 0.3 . 1 . . . . 17 HIS N . 26946 1 112 . 1 1 21 21 LYS H H 1 7.905 0.020 . 1 . . . . 18 LYS H . 26946 1 113 . 1 1 21 21 LYS HA H 1 3.944 0.020 . 1 . . . . 18 LYS HA . 26946 1 114 . 1 1 21 21 LYS HB2 H 1 1.873 0.020 . 1 . . . . 18 LYS HB2 . 26946 1 115 . 1 1 21 21 LYS HB3 H 1 1.873 0.020 . 1 . . . . 18 LYS HB3 . 26946 1 116 . 1 1 21 21 LYS HG2 H 1 1.389 0.020 . 1 . . . . 18 LYS HG2 . 26946 1 117 . 1 1 21 21 LYS HG3 H 1 1.389 0.020 . 1 . . . . 18 LYS HG3 . 26946 1 118 . 1 1 21 21 LYS N N 15 121.916 0.3 . 1 . . . . 18 LYS N . 26946 1 119 . 1 1 22 22 TYR H H 1 6.759 0.020 . 1 . . . . 19 TYR H . 26946 1 120 . 1 1 22 22 TYR HA H 1 4.271 0.020 . 1 . . . . 19 TYR HA . 26946 1 121 . 1 1 22 22 TYR HB2 H 1 2.292 0.020 . 2 . . . . 19 TYR HB2 . 26946 1 122 . 1 1 22 22 TYR HB3 H 1 2.870 0.020 . 2 . . . . 19 TYR HB3 . 26946 1 123 . 1 1 22 22 TYR N N 15 113.072 0.3 . 1 . . . . 19 TYR N . 26946 1 124 . 1 1 23 23 SER H H 1 8.557 0.020 . 1 . . . . 20 SER H . 26946 1 125 . 1 1 23 23 SER HA H 1 3.506 0.020 . 1 . . . . 20 SER HA . 26946 1 126 . 1 1 23 23 SER HB2 H 1 3.917 0.020 . 1 . . . . 20 SER HB2 . 26946 1 127 . 1 1 23 23 SER HB3 H 1 3.917 0.020 . 1 . . . . 20 SER HB3 . 26946 1 128 . 1 1 23 23 SER N N 15 114.479 0.3 . 1 . . . . 20 SER N . 26946 1 129 . 1 1 24 24 GLY H H 1 7.655 0.020 . 1 . . . . 21 GLY H . 26946 1 130 . 1 1 24 24 GLY HA2 H 1 3.931 0.020 . 1 . . . . 21 GLY HA2 . 26946 1 131 . 1 1 24 24 GLY HA3 H 1 3.931 0.020 . 1 . . . . 21 GLY HA3 . 26946 1 132 . 1 1 24 24 GLY N N 15 109.967 0.3 . 1 . . . . 21 GLY N . 26946 1 133 . 1 1 25 25 LYS H H 1 7.162 0.020 . 1 . . . . 22 LYS H . 26946 1 134 . 1 1 25 25 LYS HA H 1 3.931 0.020 . 1 . . . . 22 LYS HA . 26946 1 135 . 1 1 25 25 LYS HB2 H 1 1.763 0.020 . 1 . . . . 22 LYS HB2 . 26946 1 136 . 1 1 25 25 LYS HB3 H 1 1.763 0.020 . 1 . . . . 22 LYS HB3 . 26946 1 137 . 1 1 25 25 LYS HG2 H 1 1.382 0.020 . 1 . . . . 22 LYS HG2 . 26946 1 138 . 1 1 25 25 LYS HG3 H 1 1.382 0.020 . 1 . . . . 22 LYS HG3 . 26946 1 139 . 1 1 25 25 LYS N N 15 121.921 0.3 . 1 . . . . 22 LYS N . 26946 1 140 . 1 1 26 26 GLU H H 1 9.603 0.020 . 1 . . . . 23 GLU H . 26946 1 141 . 1 1 26 26 GLU HA H 1 4.609 0.020 . 1 . . . . 23 GLU HA . 26946 1 142 . 1 1 26 26 GLU HB2 H 1 1.856 0.020 . 1 . . . . 23 GLU HB2 . 26946 1 143 . 1 1 26 26 GLU HB3 H 1 1.856 0.020 . 1 . . . . 23 GLU HB3 . 26946 1 144 . 1 1 26 26 GLU HG2 H 1 2.119 0.020 . 1 . . . . 23 GLU HG2 . 26946 1 145 . 1 1 26 26 GLU HG3 H 1 2.119 0.020 . 1 . . . . 23 GLU HG3 . 26946 1 146 . 1 1 26 26 GLU N N 15 116.471 0.3 . 1 . . . . 23 GLU N . 26946 1 147 . 1 1 27 27 GLY H H 1 8.988 0.020 . 1 . . . . 24 GLY H . 26946 1 148 . 1 1 27 27 GLY HA2 H 1 3.796 0.020 . 1 . . . . 24 GLY HA2 . 26946 1 149 . 1 1 27 27 GLY HA3 H 1 3.796 0.020 . 1 . . . . 24 GLY HA3 . 26946 1 150 . 1 1 27 27 GLY N N 15 113.541 0.3 . 1 . . . . 24 GLY N . 26946 1 151 . 1 1 28 28 ASP H H 1 8.562 0.020 . 1 . . . . 25 ASP H . 26946 1 152 . 1 1 28 28 ASP HA H 1 4.431 0.020 . 1 . . . . 25 ASP HA . 26946 1 153 . 1 1 28 28 ASP HB2 H 1 2.737 0.020 . 1 . . . . 25 ASP HB2 . 26946 1 154 . 1 1 28 28 ASP HB3 H 1 2.737 0.020 . 1 . . . . 25 ASP HB3 . 26946 1 155 . 1 1 28 28 ASP N N 15 126.135 0.3 . 1 . . . . 25 ASP N . 26946 1 156 . 1 1 29 29 LYS H H 1 9.419 0.020 . 1 . . . . 26 LYS H . 26946 1 157 . 1 1 29 29 LYS HA H 1 4.405 0.020 . 1 . . . . 26 LYS HA . 26946 1 158 . 1 1 29 29 LYS HB2 H 1 1.500 0.020 . 1 . . . . 26 LYS HB2 . 26946 1 159 . 1 1 29 29 LYS HB3 H 1 1.500 0.020 . 1 . . . . 26 LYS HB3 . 26946 1 160 . 1 1 29 29 LYS HG2 H 1 1.272 0.020 . 1 . . . . 26 LYS HG2 . 26946 1 161 . 1 1 29 29 LYS HG3 H 1 1.272 0.020 . 1 . . . . 26 LYS HG3 . 26946 1 162 . 1 1 29 29 LYS HE2 H 1 2.932 0.020 . 1 . . . . 26 LYS HE2 . 26946 1 163 . 1 1 29 29 LYS HE3 H 1 2.932 0.020 . 1 . . . . 26 LYS HE3 . 26946 1 164 . 1 1 29 29 LYS N N 15 132.234 0.3 . 1 . . . . 26 LYS N . 26946 1 165 . 1 1 30 30 PHE H H 1 9.535 0.020 . 1 . . . . 27 PHE H . 26946 1 166 . 1 1 30 30 PHE HA H 1 4.710 0.020 . 1 . . . . 27 PHE HA . 26946 1 167 . 1 1 30 30 PHE HB2 H 1 3.084 0.020 . 2 . . . . 27 PHE HB2 . 26946 1 168 . 1 1 30 30 PHE HB3 H 1 3.660 0.020 . 2 . . . . 27 PHE HB3 . 26946 1 169 . 1 1 30 30 PHE N N 15 120.163 0.3 . 1 . . . . 27 PHE N . 26946 1 170 . 1 1 31 31 LYS H H 1 7.121 0.020 . 1 . . . . 28 LYS H . 26946 1 171 . 1 1 31 31 LYS HA H 1 4.394 0.020 . 1 . . . . 28 LYS HA . 26946 1 172 . 1 1 31 31 LYS HB2 H 1 2.105 0.020 . 1 . . . . 28 LYS HB2 . 26946 1 173 . 1 1 31 31 LYS HB3 H 1 2.105 0.020 . 1 . . . . 28 LYS HB3 . 26946 1 174 . 1 1 31 31 LYS HG2 H 1 1.488 0.020 . 1 . . . . 28 LYS HG2 . 26946 1 175 . 1 1 31 31 LYS HG3 H 1 1.488 0.020 . 1 . . . . 28 LYS HG3 . 26946 1 176 . 1 1 31 31 LYS HD2 H 1 1.611 0.020 . 1 . . . . 28 LYS HD2 . 26946 1 177 . 1 1 31 31 LYS HD3 H 1 1.611 0.020 . 1 . . . . 28 LYS HD3 . 26946 1 178 . 1 1 31 31 LYS HE2 H 1 2.675 0.020 . 1 . . . . 28 LYS HE2 . 26946 1 179 . 1 1 31 31 LYS HE3 H 1 2.675 0.020 . 1 . . . . 28 LYS HE3 . 26946 1 180 . 1 1 31 31 LYS N N 15 115.228 0.3 . 1 . . . . 28 LYS N . 26946 1 181 . 1 1 32 32 LEU H H 1 9.542 0.020 . 1 . . . . 29 LEU H . 26946 1 182 . 1 1 32 32 LEU HA H 1 4.774 0.020 . 1 . . . . 29 LEU HA . 26946 1 183 . 1 1 32 32 LEU HB2 H 1 1.640 0.020 . 1 . . . . 29 LEU HB2 . 26946 1 184 . 1 1 32 32 LEU HB3 H 1 1.640 0.020 . 1 . . . . 29 LEU HB3 . 26946 1 185 . 1 1 32 32 LEU HD11 H 1 0.747 0.020 . 1 . . . . 29 LEU HD1 . 26946 1 186 . 1 1 32 32 LEU HD12 H 1 0.747 0.020 . 1 . . . . 29 LEU HD1 . 26946 1 187 . 1 1 32 32 LEU HD13 H 1 0.747 0.020 . 1 . . . . 29 LEU HD1 . 26946 1 188 . 1 1 32 32 LEU HD21 H 1 0.747 0.020 . 1 . . . . 29 LEU HD2 . 26946 1 189 . 1 1 32 32 LEU HD22 H 1 0.747 0.020 . 1 . . . . 29 LEU HD2 . 26946 1 190 . 1 1 32 32 LEU HD23 H 1 0.747 0.020 . 1 . . . . 29 LEU HD2 . 26946 1 191 . 1 1 32 32 LEU N N 15 125.788 0.3 . 1 . . . . 29 LEU N . 26946 1 192 . 1 1 33 33 ASN H H 1 9.685 0.020 . 1 . . . . 30 ASN H . 26946 1 193 . 1 1 33 33 ASN HA H 1 4.745 0.020 . 1 . . . . 30 ASN HA . 26946 1 194 . 1 1 33 33 ASN HB2 H 1 2.970 0.020 . 1 . . . . 30 ASN HB2 . 26946 1 195 . 1 1 33 33 ASN HB3 H 1 2.970 0.020 . 1 . . . . 30 ASN HB3 . 26946 1 196 . 1 1 33 33 ASN N N 15 124.089 0.3 . 1 . . . . 30 ASN N . 26946 1 197 . 1 1 34 34 LYS H H 1 8.331 0.020 . 1 . . . . 31 LYS H . 26946 1 198 . 1 1 34 34 LYS HA H 1 3.995 0.020 . 1 . . . . 31 LYS HA . 26946 1 199 . 1 1 34 34 LYS HB2 H 1 1.849 0.020 . 1 . . . . 31 LYS HB2 . 26946 1 200 . 1 1 34 34 LYS HB3 H 1 1.849 0.020 . 1 . . . . 31 LYS HB3 . 26946 1 201 . 1 1 34 34 LYS HG2 H 1 1.554 0.020 . 1 . . . . 31 LYS HG2 . 26946 1 202 . 1 1 34 34 LYS HG3 H 1 1.554 0.020 . 1 . . . . 31 LYS HG3 . 26946 1 203 . 1 1 34 34 LYS N N 15 116.295 0.3 . 1 . . . . 31 LYS N . 26946 1 204 . 1 1 35 35 SER H H 1 7.716 0.020 . 1 . . . . 32 SER H . 26946 1 205 . 1 1 35 35 SER HA H 1 3.990 0.020 . 1 . . . . 32 SER HA . 26946 1 206 . 1 1 35 35 SER HB2 H 1 3.955 0.020 . 1 . . . . 32 SER HB2 . 26946 1 207 . 1 1 35 35 SER HB3 H 1 3.955 0.020 . 1 . . . . 32 SER HB3 . 26946 1 208 . 1 1 35 35 SER N N 15 114.889 0.3 . 1 . . . . 32 SER N . 26946 1 209 . 1 1 36 36 GLU H H 1 8.824 0.020 . 1 . . . . 33 GLU H . 26946 1 210 . 1 1 36 36 GLU HA H 1 3.910 0.020 . 1 . . . . 33 GLU HA . 26946 1 211 . 1 1 36 36 GLU HB2 H 1 1.631 0.020 . 1 . . . . 33 GLU HB2 . 26946 1 212 . 1 1 36 36 GLU HB3 H 1 1.631 0.020 . 1 . . . . 33 GLU HB3 . 26946 1 213 . 1 1 36 36 GLU HG2 H 1 2.311 0.020 . 1 . . . . 33 GLU HG2 . 26946 1 214 . 1 1 36 36 GLU HG3 H 1 2.311 0.020 . 1 . . . . 33 GLU HG3 . 26946 1 215 . 1 1 36 36 GLU N N 15 124.089 0.3 . 1 . . . . 33 GLU N . 26946 1 216 . 1 1 37 37 LEU H H 1 8.926 0.020 . 1 . . . . 34 LEU H . 26946 1 217 . 1 1 37 37 LEU HA H 1 3.975 0.020 . 1 . . . . 34 LEU HA . 26946 1 218 . 1 1 37 37 LEU HB2 H 1 2.088 0.020 . 2 . . . . 34 LEU HB2 . 26946 1 219 . 1 1 37 37 LEU HB3 H 1 1.812 0.020 . 2 . . . . 34 LEU HB3 . 26946 1 220 . 1 1 37 37 LEU HD11 H 1 0.800 0.020 . 1 . . . . 34 LEU HD1 . 26946 1 221 . 1 1 37 37 LEU HD12 H 1 0.800 0.020 . 1 . . . . 34 LEU HD1 . 26946 1 222 . 1 1 37 37 LEU HD13 H 1 0.800 0.020 . 1 . . . . 34 LEU HD1 . 26946 1 223 . 1 1 37 37 LEU HD21 H 1 0.800 0.020 . 1 . . . . 34 LEU HD2 . 26946 1 224 . 1 1 37 37 LEU HD22 H 1 0.800 0.020 . 1 . . . . 34 LEU HD2 . 26946 1 225 . 1 1 37 37 LEU HD23 H 1 0.800 0.020 . 1 . . . . 34 LEU HD2 . 26946 1 226 . 1 1 37 37 LEU N N 15 118.369 0.3 . 1 . . . . 34 LEU N . 26946 1 227 . 1 1 38 38 LYS H H 1 8.010 0.020 . 1 . . . . 35 LYS H . 26946 1 228 . 1 1 38 38 LYS HA H 1 3.607 0.020 . 1 . . . . 35 LYS HA . 26946 1 229 . 1 1 38 38 LYS HB2 H 1 1.720 0.020 . 1 . . . . 35 LYS HB2 . 26946 1 230 . 1 1 38 38 LYS HB3 H 1 1.720 0.020 . 1 . . . . 35 LYS HB3 . 26946 1 231 . 1 1 38 38 LYS HG2 H 1 1.398 0.020 . 1 . . . . 35 LYS HG2 . 26946 1 232 . 1 1 38 38 LYS HG3 H 1 1.398 0.020 . 1 . . . . 35 LYS HG3 . 26946 1 233 . 1 1 38 38 LYS N N 15 118.463 0.3 . 1 . . . . 35 LYS N . 26946 1 234 . 1 1 39 39 GLU H H 1 7.760 0.020 . 1 . . . . 36 GLU H . 26946 1 235 . 1 1 39 39 GLU HA H 1 3.883 0.020 . 1 . . . . 36 GLU HA . 26946 1 236 . 1 1 39 39 GLU HB2 H 1 2.165 0.020 . 1 . . . . 36 GLU HB2 . 26946 1 237 . 1 1 39 39 GLU HB3 H 1 2.165 0.020 . 1 . . . . 36 GLU HB3 . 26946 1 238 . 1 1 39 39 GLU HG2 H 1 2.395 0.020 . 1 . . . . 36 GLU HG2 . 26946 1 239 . 1 1 39 39 GLU HG3 H 1 2.395 0.020 . 1 . . . . 36 GLU HG3 . 26946 1 240 . 1 1 39 39 GLU N N 15 121.302 0.3 . 1 . . . . 36 GLU N . 26946 1 241 . 1 1 40 40 LEU H H 1 7.860 0.020 . 1 . . . . 37 LEU H . 26946 1 242 . 1 1 40 40 LEU HA H 1 3.887 0.020 . 1 . . . . 37 LEU HA . 26946 1 243 . 1 1 40 40 LEU HB2 H 1 1.624 0.020 . 1 . . . . 37 LEU HB2 . 26946 1 244 . 1 1 40 40 LEU HB3 H 1 1.624 0.020 . 1 . . . . 37 LEU HB3 . 26946 1 245 . 1 1 40 40 LEU HD11 H 1 0.843 0.020 . 1 . . . . 37 LEU HD1 . 26946 1 246 . 1 1 40 40 LEU HD12 H 1 0.843 0.020 . 1 . . . . 37 LEU HD1 . 26946 1 247 . 1 1 40 40 LEU HD13 H 1 0.843 0.020 . 1 . . . . 37 LEU HD1 . 26946 1 248 . 1 1 40 40 LEU HD21 H 1 0.843 0.020 . 1 . . . . 37 LEU HD2 . 26946 1 249 . 1 1 40 40 LEU HD22 H 1 0.843 0.020 . 1 . . . . 37 LEU HD2 . 26946 1 250 . 1 1 40 40 LEU HD23 H 1 0.843 0.020 . 1 . . . . 37 LEU HD2 . 26946 1 251 . 1 1 40 40 LEU N N 15 121.217 0.3 . 1 . . . . 37 LEU N . 26946 1 252 . 1 1 41 41 LEU H H 1 8.623 0.020 . 1 . . . . 38 LEU H . 26946 1 253 . 1 1 41 41 LEU HA H 1 3.816 0.020 . 1 . . . . 38 LEU HA . 26946 1 254 . 1 1 41 41 LEU HB2 H 1 1.617 0.020 . 1 . . . . 38 LEU HB2 . 26946 1 255 . 1 1 41 41 LEU HB3 H 1 1.617 0.020 . 1 . . . . 38 LEU HB3 . 26946 1 256 . 1 1 41 41 LEU HD11 H 1 0.895 0.020 . 1 . . . . 38 LEU HD1 . 26946 1 257 . 1 1 41 41 LEU HD12 H 1 0.895 0.020 . 1 . . . . 38 LEU HD1 . 26946 1 258 . 1 1 41 41 LEU HD13 H 1 0.895 0.020 . 1 . . . . 38 LEU HD1 . 26946 1 259 . 1 1 41 41 LEU HD21 H 1 0.895 0.020 . 1 . . . . 38 LEU HD2 . 26946 1 260 . 1 1 41 41 LEU HD22 H 1 0.895 0.020 . 1 . . . . 38 LEU HD2 . 26946 1 261 . 1 1 41 41 LEU HD23 H 1 0.895 0.020 . 1 . . . . 38 LEU HD2 . 26946 1 262 . 1 1 41 41 LEU N N 15 118.483 0.3 . 1 . . . . 38 LEU N . 26946 1 263 . 1 1 42 42 THR H H 1 7.880 0.020 . 1 . . . . 39 THR H . 26946 1 264 . 1 1 42 42 THR HA H 1 4.162 0.020 . 1 . . . . 39 THR HA . 26946 1 265 . 1 1 42 42 THR HG21 H 1 1.255 0.020 . 1 . . . . 39 THR HG2 . 26946 1 266 . 1 1 42 42 THR HG22 H 1 1.255 0.020 . 1 . . . . 39 THR HG2 . 26946 1 267 . 1 1 42 42 THR HG23 H 1 1.255 0.020 . 1 . . . . 39 THR HG2 . 26946 1 268 . 1 1 42 42 THR N N 15 108.853 0.3 . 1 . . . . 39 THR N . 26946 1 269 . 1 1 43 43 ARG H H 1 8.167 0.020 . 1 . . . . 40 ARG H . 26946 1 270 . 1 1 43 43 ARG HA H 1 4.254 0.020 . 1 . . . . 40 ARG HA . 26946 1 271 . 1 1 43 43 ARG HB2 H 1 1.951 0.020 . 1 . . . . 40 ARG HB2 . 26946 1 272 . 1 1 43 43 ARG HB3 H 1 1.951 0.020 . 1 . . . . 40 ARG HB3 . 26946 1 273 . 1 1 43 43 ARG HD2 H 1 3.313 0.020 . 1 . . . . 40 ARG HD2 . 26946 1 274 . 1 1 43 43 ARG HD3 H 1 3.313 0.020 . 1 . . . . 40 ARG HD3 . 26946 1 275 . 1 1 43 43 ARG N N 15 116.295 0.3 . 1 . . . . 40 ARG N . 26946 1 276 . 1 1 44 44 GLU H H 1 8.530 0.020 . 1 . . . . 41 GLU H . 26946 1 277 . 1 1 44 44 GLU HA H 1 4.818 0.020 . 1 . . . . 41 GLU HA . 26946 1 278 . 1 1 44 44 GLU HB2 H 1 2.035 0.020 . 1 . . . . 41 GLU HB2 . 26946 1 279 . 1 1 44 44 GLU HB3 H 1 2.035 0.020 . 1 . . . . 41 GLU HB3 . 26946 1 280 . 1 1 44 44 GLU HG2 H 1 2.421 0.020 . 1 . . . . 41 GLU HG2 . 26946 1 281 . 1 1 44 44 GLU HG3 H 1 2.421 0.020 . 1 . . . . 41 GLU HG3 . 26946 1 282 . 1 1 44 44 GLU N N 15 112.838 0.3 . 1 . . . . 41 GLU N . 26946 1 283 . 1 1 45 45 LEU H H 1 7.477 0.020 . 1 . . . . 42 LEU H . 26946 1 284 . 1 1 45 45 LEU HA H 1 4.216 0.020 . 1 . . . . 42 LEU HA . 26946 1 285 . 1 1 45 45 LEU HB2 H 1 1.963 0.020 . 1 . . . . 42 LEU HB2 . 26946 1 286 . 1 1 45 45 LEU HB3 H 1 1.963 0.020 . 1 . . . . 42 LEU HB3 . 26946 1 287 . 1 1 45 45 LEU HG H 1 1.609 0.020 . 1 . . . . 42 LEU HG . 26946 1 288 . 1 1 45 45 LEU HD11 H 1 0.861 0.020 . 1 . . . . 42 LEU HD1 . 26946 1 289 . 1 1 45 45 LEU HD12 H 1 0.861 0.020 . 1 . . . . 42 LEU HD1 . 26946 1 290 . 1 1 45 45 LEU HD13 H 1 0.861 0.020 . 1 . . . . 42 LEU HD1 . 26946 1 291 . 1 1 45 45 LEU HD21 H 1 0.861 0.020 . 1 . . . . 42 LEU HD2 . 26946 1 292 . 1 1 45 45 LEU HD22 H 1 0.861 0.020 . 1 . . . . 42 LEU HD2 . 26946 1 293 . 1 1 45 45 LEU HD23 H 1 0.861 0.020 . 1 . . . . 42 LEU HD2 . 26946 1 294 . 1 1 45 45 LEU N N 15 118.463 0.3 . 1 . . . . 42 LEU N . 26946 1 295 . 1 1 47 47 SER H H 1 9.699 0.020 . 1 . . . . 44 SER H . 26946 1 296 . 1 1 47 47 SER HA H 1 4.246 0.020 . 1 . . . . 44 SER HA . 26946 1 297 . 1 1 47 47 SER HB2 H 1 3.562 0.020 . 1 . . . . 44 SER HB2 . 26946 1 298 . 1 1 47 47 SER HB3 H 1 3.562 0.020 . 1 . . . . 44 SER HB3 . 26946 1 299 . 1 1 47 47 SER N N 15 116.940 0.3 . 1 . . . . 44 SER N . 26946 1 300 . 1 1 48 48 PHE H H 1 8.031 0.020 . 1 . . . . 45 PHE H . 26946 1 301 . 1 1 48 48 PHE HA H 1 4.360 0.020 . 1 . . . . 45 PHE HA . 26946 1 302 . 1 1 48 48 PHE HB2 H 1 2.896 0.020 . 2 . . . . 45 PHE HB2 . 26946 1 303 . 1 1 48 48 PHE HB3 H 1 3.199 0.020 . 2 . . . . 45 PHE HB3 . 26946 1 304 . 1 1 48 48 PHE N N 15 120.189 0.3 . 1 . . . . 45 PHE N . 26946 1 305 . 1 1 49 49 LEU H H 1 7.819 0.020 . 1 . . . . 46 LEU H . 26946 1 306 . 1 1 49 49 LEU HA H 1 4.179 0.020 . 1 . . . . 46 LEU HA . 26946 1 307 . 1 1 49 49 LEU HB2 H 1 1.694 0.020 . 1 . . . . 46 LEU HB2 . 26946 1 308 . 1 1 49 49 LEU HB3 H 1 1.694 0.020 . 1 . . . . 46 LEU HB3 . 26946 1 309 . 1 1 49 49 LEU HG H 1 1.270 0.020 . 1 . . . . 46 LEU HG . 26946 1 310 . 1 1 49 49 LEU HD11 H 1 0.834 0.020 . 1 . . . . 46 LEU HD1 . 26946 1 311 . 1 1 49 49 LEU HD12 H 1 0.834 0.020 . 1 . . . . 46 LEU HD1 . 26946 1 312 . 1 1 49 49 LEU HD13 H 1 0.834 0.020 . 1 . . . . 46 LEU HD1 . 26946 1 313 . 1 1 49 49 LEU HD21 H 1 0.834 0.020 . 1 . . . . 46 LEU HD2 . 26946 1 314 . 1 1 49 49 LEU HD22 H 1 0.834 0.020 . 1 . . . . 46 LEU HD2 . 26946 1 315 . 1 1 49 49 LEU HD23 H 1 0.834 0.020 . 1 . . . . 46 LEU HD2 . 26946 1 316 . 1 1 49 49 LEU N N 15 119.342 0.3 . 1 . . . . 46 LEU N . 26946 1 317 . 1 1 50 50 GLY H H 1 7.976 0.020 . 1 . . . . 47 GLY H . 26946 1 318 . 1 1 50 50 GLY HA2 H 1 3.883 0.020 . 1 . . . . 47 GLY HA2 . 26946 1 319 . 1 1 50 50 GLY HA3 H 1 3.883 0.020 . 1 . . . . 47 GLY HA3 . 26946 1 320 . 1 1 50 50 GLY N N 15 106.802 0.3 . 1 . . . . 47 GLY N . 26946 1 321 . 1 1 51 51 LYS H H 1 8.420 0.020 . 1 . . . . 48 LYS H . 26946 1 322 . 1 1 51 51 LYS HA H 1 4.268 0.020 . 1 . . . . 48 LYS HA . 26946 1 323 . 1 1 51 51 LYS HB2 H 1 1.777 0.020 . 1 . . . . 48 LYS HB2 . 26946 1 324 . 1 1 51 51 LYS HB3 H 1 1.777 0.020 . 1 . . . . 48 LYS HB3 . 26946 1 325 . 1 1 51 51 LYS HG2 H 1 1.474 0.020 . 1 . . . . 48 LYS HG2 . 26946 1 326 . 1 1 51 51 LYS HG3 H 1 1.474 0.020 . 1 . . . . 48 LYS HG3 . 26946 1 327 . 1 1 51 51 LYS N N 15 120.573 0.3 . 1 . . . . 48 LYS N . 26946 1 328 . 1 1 52 52 ARG H H 1 7.983 0.020 . 1 . . . . 49 ARG H . 26946 1 329 . 1 1 52 52 ARG HA H 1 4.331 0.020 . 1 . . . . 49 ARG HA . 26946 1 330 . 1 1 52 52 ARG HB2 H 1 1.761 0.020 . 1 . . . . 49 ARG HB2 . 26946 1 331 . 1 1 52 52 ARG HB3 H 1 1.761 0.020 . 1 . . . . 49 ARG HB3 . 26946 1 332 . 1 1 52 52 ARG HG2 H 1 1.602 0.020 . 1 . . . . 49 ARG HG2 . 26946 1 333 . 1 1 52 52 ARG HG3 H 1 1.602 0.020 . 1 . . . . 49 ARG HG3 . 26946 1 334 . 1 1 52 52 ARG N N 15 119.987 0.3 . 1 . . . . 49 ARG N . 26946 1 335 . 1 1 53 53 THR H H 1 7.986 0.020 . 1 . . . . 50 THR H . 26946 1 336 . 1 1 53 53 THR HA H 1 4.236 0.020 . 1 . . . . 50 THR HA . 26946 1 337 . 1 1 53 53 THR HB H 1 3.951 0.020 . 1 . . . . 50 THR HB . 26946 1 338 . 1 1 53 53 THR HG21 H 1 1.083 0.020 . 1 . . . . 50 THR HG2 . 26946 1 339 . 1 1 53 53 THR HG22 H 1 1.083 0.020 . 1 . . . . 50 THR HG2 . 26946 1 340 . 1 1 53 53 THR HG23 H 1 1.083 0.020 . 1 . . . . 50 THR HG2 . 26946 1 341 . 1 1 53 53 THR N N 15 112.380 0.3 . 1 . . . . 50 THR N . 26946 1 342 . 1 1 54 54 ASP H H 1 7.983 0.020 . 1 . . . . 51 ASP H . 26946 1 343 . 1 1 54 54 ASP HA H 1 4.739 0.020 . 1 . . . . 51 ASP HA . 26946 1 344 . 1 1 54 54 ASP HB2 H 1 2.871 0.020 . 1 . . . . 51 ASP HB2 . 26946 1 345 . 1 1 54 54 ASP HB3 H 1 2.871 0.020 . 1 . . . . 51 ASP HB3 . 26946 1 346 . 1 1 54 54 ASP N N 15 122.353 0.3 . 1 . . . . 51 ASP N . 26946 1 347 . 1 1 55 55 GLU H H 1 8.605 0.020 . 1 . . . . 52 GLU H . 26946 1 348 . 1 1 55 55 GLU HA H 1 4.183 0.020 . 1 . . . . 52 GLU HA . 26946 1 349 . 1 1 55 55 GLU HB2 H 1 2.090 0.020 . 1 . . . . 52 GLU HB2 . 26946 1 350 . 1 1 55 55 GLU HB3 H 1 2.090 0.020 . 1 . . . . 52 GLU HB3 . 26946 1 351 . 1 1 55 55 GLU HG2 H 1 2.383 0.020 . 1 . . . . 52 GLU HG2 . 26946 1 352 . 1 1 55 55 GLU HG3 H 1 2.383 0.020 . 1 . . . . 52 GLU HG3 . 26946 1 353 . 1 1 55 55 GLU N N 15 121.650 0.3 . 1 . . . . 52 GLU N . 26946 1 354 . 1 1 56 56 ALA H H 1 8.376 0.020 . 1 . . . . 53 ALA H . 26946 1 355 . 1 1 56 56 ALA HA H 1 4.170 0.020 . 1 . . . . 53 ALA HA . 26946 1 356 . 1 1 56 56 ALA HB1 H 1 1.451 0.020 . 1 . . . . 53 ALA HB . 26946 1 357 . 1 1 56 56 ALA HB2 H 1 1.451 0.020 . 1 . . . . 53 ALA HB . 26946 1 358 . 1 1 56 56 ALA HB3 H 1 1.451 0.020 . 1 . . . . 53 ALA HB . 26946 1 359 . 1 1 56 56 ALA N N 15 122.078 0.3 . 1 . . . . 53 ALA N . 26946 1 360 . 1 1 57 57 ALA H H 1 8.046 0.020 . 1 . . . . 54 ALA H . 26946 1 361 . 1 1 57 57 ALA HA H 1 4.129 0.020 . 1 . . . . 54 ALA HA . 26946 1 362 . 1 1 57 57 ALA HB1 H 1 1.433 0.020 . 1 . . . . 54 ALA HB . 26946 1 363 . 1 1 57 57 ALA HB2 H 1 1.433 0.020 . 1 . . . . 54 ALA HB . 26946 1 364 . 1 1 57 57 ALA HB3 H 1 1.433 0.020 . 1 . . . . 54 ALA HB . 26946 1 365 . 1 1 57 57 ALA N N 15 122.020 0.3 . 1 . . . . 54 ALA N . 26946 1 366 . 1 1 58 58 PHE H H 1 8.202 0.020 . 1 . . . . 55 PHE H . 26946 1 367 . 1 1 58 58 PHE HA H 1 4.144 0.020 . 1 . . . . 55 PHE HA . 26946 1 368 . 1 1 58 58 PHE HB2 H 1 3.101 0.020 . 1 . . . . 55 PHE HB2 . 26946 1 369 . 1 1 58 58 PHE HB3 H 1 3.101 0.020 . 1 . . . . 55 PHE HB3 . 26946 1 370 . 1 1 58 58 PHE N N 15 119.381 0.3 . 1 . . . . 55 PHE N . 26946 1 371 . 1 1 59 59 GLN H H 1 8.387 0.020 . 1 . . . . 56 GLN H . 26946 1 372 . 1 1 59 59 GLN HA H 1 3.944 0.020 . 1 . . . . 56 GLN HA . 26946 1 373 . 1 1 59 59 GLN HB2 H 1 2.177 0.020 . 1 . . . . 56 GLN HB2 . 26946 1 374 . 1 1 59 59 GLN HB3 H 1 2.177 0.020 . 1 . . . . 56 GLN HB3 . 26946 1 375 . 1 1 59 59 GLN HG2 H 1 2.483 0.020 . 1 . . . . 56 GLN HG2 . 26946 1 376 . 1 1 59 59 GLN HG3 H 1 2.483 0.020 . 1 . . . . 56 GLN HG3 . 26946 1 377 . 1 1 59 59 GLN N N 15 119.613 0.3 . 1 . . . . 56 GLN N . 26946 1 378 . 1 1 60 60 LYS H H 1 7.771 0.020 . 1 . . . . 57 LYS H . 26946 1 379 . 1 1 60 60 LYS HA H 1 4.036 0.020 . 1 . . . . 57 LYS HA . 26946 1 380 . 1 1 60 60 LYS HB2 H 1 2.205 0.020 . 2 . . . . 57 LYS HB2 . 26946 1 381 . 1 1 60 60 LYS HB3 H 1 2.304 0.020 . 2 . . . . 57 LYS HB3 . 26946 1 382 . 1 1 60 60 LYS HG2 H 1 1.504 0.020 . 1 . . . . 57 LYS HG2 . 26946 1 383 . 1 1 60 60 LYS HG3 H 1 1.504 0.020 . 1 . . . . 57 LYS HG3 . 26946 1 384 . 1 1 60 60 LYS HD2 H 1 1.852 0.020 . 1 . . . . 57 LYS HD2 . 26946 1 385 . 1 1 60 60 LYS HD3 H 1 1.852 0.020 . 1 . . . . 57 LYS HD3 . 26946 1 386 . 1 1 60 60 LYS N N 15 120.280 0.3 . 1 . . . . 57 LYS N . 26946 1 387 . 1 1 61 61 LEU H H 1 7.624 0.020 . 1 . . . . 58 LEU H . 26946 1 388 . 1 1 61 61 LEU HA H 1 4.065 0.020 . 1 . . . . 58 LEU HA . 26946 1 389 . 1 1 61 61 LEU HB2 H 1 1.624 0.020 . 1 . . . . 58 LEU HB2 . 26946 1 390 . 1 1 61 61 LEU HB3 H 1 1.624 0.020 . 1 . . . . 58 LEU HB3 . 26946 1 391 . 1 1 61 61 LEU HD11 H 1 0.809 0.020 . 1 . . . . 58 LEU HD1 . 26946 1 392 . 1 1 61 61 LEU HD12 H 1 0.809 0.020 . 1 . . . . 58 LEU HD1 . 26946 1 393 . 1 1 61 61 LEU HD13 H 1 0.809 0.020 . 1 . . . . 58 LEU HD1 . 26946 1 394 . 1 1 61 61 LEU HD21 H 1 0.809 0.020 . 1 . . . . 58 LEU HD2 . 26946 1 395 . 1 1 61 61 LEU HD22 H 1 0.809 0.020 . 1 . . . . 58 LEU HD2 . 26946 1 396 . 1 1 61 61 LEU HD23 H 1 0.809 0.020 . 1 . . . . 58 LEU HD2 . 26946 1 397 . 1 1 61 61 LEU N N 15 120.631 0.3 . 1 . . . . 58 LEU N . 26946 1 398 . 1 1 62 62 MET H H 1 8.129 0.020 . 1 . . . . 59 MET H . 26946 1 399 . 1 1 62 62 MET HA H 1 3.883 0.020 . 1 . . . . 59 MET HA . 26946 1 400 . 1 1 62 62 MET HB2 H 1 2.003 0.020 . 1 . . . . 59 MET HB2 . 26946 1 401 . 1 1 62 62 MET HB3 H 1 2.003 0.020 . 1 . . . . 59 MET HB3 . 26946 1 402 . 1 1 62 62 MET HG2 H 1 2.351 0.020 . 1 . . . . 59 MET HG2 . 26946 1 403 . 1 1 62 62 MET HG3 H 1 2.351 0.020 . 1 . . . . 59 MET HG3 . 26946 1 404 . 1 1 62 62 MET N N 15 117.249 0.3 . 1 . . . . 59 MET N . 26946 1 405 . 1 1 63 63 SER H H 1 7.986 0.020 . 1 . . . . 60 SER H . 26946 1 406 . 1 1 63 63 SER HA H 1 4.242 0.020 . 1 . . . . 60 SER HA . 26946 1 407 . 1 1 63 63 SER HB2 H 1 3.960 0.020 . 1 . . . . 60 SER HB2 . 26946 1 408 . 1 1 63 63 SER HB3 H 1 3.960 0.020 . 1 . . . . 60 SER HB3 . 26946 1 409 . 1 1 63 63 SER N N 15 112.651 0.3 . 1 . . . . 60 SER N . 26946 1 410 . 1 1 64 64 ASN H H 1 7.778 0.020 . 1 . . . . 61 ASN H . 26946 1 411 . 1 1 64 64 ASN HA H 1 4.533 0.020 . 1 . . . . 61 ASN HA . 26946 1 412 . 1 1 64 64 ASN HB2 H 1 2.894 0.020 . 1 . . . . 61 ASN HB2 . 26946 1 413 . 1 1 64 64 ASN HB3 H 1 2.894 0.020 . 1 . . . . 61 ASN HB3 . 26946 1 414 . 1 1 64 64 ASN N N 15 118.639 0.3 . 1 . . . . 61 ASN N . 26946 1 415 . 1 1 65 65 LEU H H 1 7.846 0.020 . 1 . . . . 62 LEU H . 26946 1 416 . 1 1 65 65 LEU HA H 1 4.172 0.020 . 1 . . . . 62 LEU HA . 26946 1 417 . 1 1 65 65 LEU HB2 H 1 1.676 0.020 . 1 . . . . 62 LEU HB2 . 26946 1 418 . 1 1 65 65 LEU HB3 H 1 1.676 0.020 . 1 . . . . 62 LEU HB3 . 26946 1 419 . 1 1 65 65 LEU HD11 H 1 0.816 0.020 . 1 . . . . 62 LEU HD1 . 26946 1 420 . 1 1 65 65 LEU HD12 H 1 0.816 0.020 . 1 . . . . 62 LEU HD1 . 26946 1 421 . 1 1 65 65 LEU HD13 H 1 0.816 0.020 . 1 . . . . 62 LEU HD1 . 26946 1 422 . 1 1 65 65 LEU HD21 H 1 0.816 0.020 . 1 . . . . 62 LEU HD2 . 26946 1 423 . 1 1 65 65 LEU HD22 H 1 0.816 0.020 . 1 . . . . 62 LEU HD2 . 26946 1 424 . 1 1 65 65 LEU HD23 H 1 0.816 0.020 . 1 . . . . 62 LEU HD2 . 26946 1 425 . 1 1 65 65 LEU N N 15 118.873 0.3 . 1 . . . . 62 LEU N . 26946 1 426 . 1 1 66 66 ASP H H 1 7.884 0.020 . 1 . . . . 63 ASP H . 26946 1 427 . 1 1 66 66 ASP HA H 1 4.724 0.020 . 1 . . . . 63 ASP HA . 26946 1 428 . 1 1 66 66 ASP HB2 H 1 2.859 0.020 . 1 . . . . 63 ASP HB2 . 26946 1 429 . 1 1 66 66 ASP HB3 H 1 2.859 0.020 . 1 . . . . 63 ASP HB3 . 26946 1 430 . 1 1 66 66 ASP N N 15 117.193 0.3 . 1 . . . . 63 ASP N . 26946 1 431 . 1 1 67 67 SER H H 1 8.206 0.020 . 1 . . . . 64 SER H . 26946 1 432 . 1 1 67 67 SER HA H 1 4.180 0.020 . 1 . . . . 64 SER HA . 26946 1 433 . 1 1 67 67 SER HB2 H 1 3.982 0.020 . 1 . . . . 64 SER HB2 . 26946 1 434 . 1 1 67 67 SER HB3 H 1 3.982 0.020 . 1 . . . . 64 SER HB3 . 26946 1 435 . 1 1 67 67 SER N N 15 122.385 0.3 . 1 . . . . 64 SER N . 26946 1 436 . 1 1 68 68 ASN H H 1 8.113 0.020 . 1 . . . . 65 ASN H . 26946 1 437 . 1 1 68 68 ASN HA H 1 4.784 0.020 . 1 . . . . 65 ASN HA . 26946 1 438 . 1 1 68 68 ASN HB2 H 1 2.848 0.020 . 2 . . . . 65 ASN HB2 . 26946 1 439 . 1 1 68 68 ASN HB3 H 1 3.243 0.020 . 2 . . . . 65 ASN HB3 . 26946 1 440 . 1 1 68 68 ASN N N 15 116.530 0.3 . 1 . . . . 65 ASN N . 26946 1 441 . 1 1 69 69 ARG H H 1 7.689 0.020 . 1 . . . . 66 ARG H . 26946 1 442 . 1 1 69 69 ARG HA H 1 4.080 0.020 . 1 . . . . 66 ARG HA . 26946 1 443 . 1 1 69 69 ARG HB2 H 1 1.970 0.020 . 1 . . . . 66 ARG HB2 . 26946 1 444 . 1 1 69 69 ARG HB3 H 1 1.970 0.020 . 1 . . . . 66 ARG HB3 . 26946 1 445 . 1 1 69 69 ARG HG2 H 1 1.570 0.020 . 1 . . . . 66 ARG HG2 . 26946 1 446 . 1 1 69 69 ARG HG3 H 1 1.570 0.020 . 1 . . . . 66 ARG HG3 . 26946 1 447 . 1 1 69 69 ARG N N 15 115.416 0.3 . 1 . . . . 66 ARG N . 26946 1 448 . 1 1 70 70 ASP H H 1 8.566 0.020 . 1 . . . . 67 ASP H . 26946 1 449 . 1 1 70 70 ASP HA H 1 4.765 0.020 . 1 . . . . 67 ASP HA . 26946 1 450 . 1 1 70 70 ASP HB2 H 1 3.122 0.020 . 1 . . . . 67 ASP HB2 . 26946 1 451 . 1 1 70 70 ASP HB3 H 1 3.122 0.020 . 1 . . . . 67 ASP HB3 . 26946 1 452 . 1 1 70 70 ASP N N 15 119.255 0.3 . 1 . . . . 67 ASP N . 26946 1 453 . 1 1 71 71 ASN H H 1 10.157 0.020 . 1 . . . . 68 ASN H . 26946 1 454 . 1 1 71 71 ASN HA H 1 4.098 0.020 . 1 . . . . 68 ASN HA . 26946 1 455 . 1 1 71 71 ASN HB2 H 1 3.122 0.020 . 1 . . . . 68 ASN HB2 . 26946 1 456 . 1 1 71 71 ASN HB3 H 1 3.122 0.020 . 1 . . . . 68 ASN HB3 . 26946 1 457 . 1 1 71 71 ASN N N 15 116.295 0.3 . 1 . . . . 68 ASN N . 26946 1 458 . 1 1 72 72 GLU H H 1 7.842 0.020 . 1 . . . . 69 GLU H . 26946 1 459 . 1 1 72 72 GLU HA H 1 4.101 0.020 . 1 . . . . 69 GLU HA . 26946 1 460 . 1 1 72 72 GLU HB2 H 1 2.061 0.020 . 1 . . . . 69 GLU HB2 . 26946 1 461 . 1 1 72 72 GLU HB3 H 1 2.061 0.020 . 1 . . . . 69 GLU HB3 . 26946 1 462 . 1 1 72 72 GLU N N 15 116.745 0.3 . 1 . . . . 69 GLU N . 26946 1 463 . 1 1 73 73 VAL H H 1 9.972 0.020 . 1 . . . . 70 VAL H . 26946 1 464 . 1 1 73 73 VAL HA H 1 4.134 0.020 . 1 . . . . 70 VAL HA . 26946 1 465 . 1 1 73 73 VAL HB H 1 2.097 0.020 . 1 . . . . 70 VAL HB . 26946 1 466 . 1 1 73 73 VAL HG11 H 1 0.804 0.020 . 1 . . . . 70 VAL HG1 . 26946 1 467 . 1 1 73 73 VAL HG12 H 1 0.804 0.020 . 1 . . . . 70 VAL HG1 . 26946 1 468 . 1 1 73 73 VAL HG13 H 1 0.804 0.020 . 1 . . . . 70 VAL HG1 . 26946 1 469 . 1 1 73 73 VAL HG21 H 1 0.804 0.020 . 1 . . . . 70 VAL HG2 . 26946 1 470 . 1 1 73 73 VAL HG22 H 1 0.804 0.020 . 1 . . . . 70 VAL HG2 . 26946 1 471 . 1 1 73 73 VAL HG23 H 1 0.804 0.020 . 1 . . . . 70 VAL HG2 . 26946 1 472 . 1 1 73 73 VAL N N 15 125.905 0.3 . 1 . . . . 70 VAL N . 26946 1 473 . 1 1 74 74 ASP H H 1 9.159 0.020 . 1 . . . . 71 ASP H . 26946 1 474 . 1 1 74 74 ASP HA H 1 5.187 0.020 . 1 . . . . 71 ASP HA . 26946 1 475 . 1 1 74 74 ASP HB2 H 1 2.917 0.020 . 1 . . . . 71 ASP HB2 . 26946 1 476 . 1 1 74 74 ASP HB3 H 1 2.917 0.020 . 1 . . . . 71 ASP HB3 . 26946 1 477 . 1 1 74 74 ASP N N 15 128.718 0.3 . 1 . . . . 71 ASP N . 26946 1 478 . 1 1 75 75 PHE H H 1 9.051 0.020 . 1 . . . . 72 PHE H . 26946 1 479 . 1 1 75 75 PHE HA H 1 3.975 0.020 . 1 . . . . 72 PHE HA . 26946 1 480 . 1 1 75 75 PHE HB2 H 1 3.131 0.020 . 2 . . . . 72 PHE HB2 . 26946 1 481 . 1 1 75 75 PHE HB3 H 1 3.530 0.020 . 2 . . . . 72 PHE HB3 . 26946 1 482 . 1 1 75 75 PHE N N 15 118.816 0.3 . 1 . . . . 72 PHE N . 26946 1 483 . 1 1 76 76 GLN H H 1 8.290 0.020 . 1 . . . . 73 GLN H . 26946 1 484 . 1 1 76 76 GLN HA H 1 3.950 0.020 . 1 . . . . 73 GLN HA . 26946 1 485 . 1 1 76 76 GLN HB2 H 1 2.238 0.020 . 1 . . . . 73 GLN HB2 . 26946 1 486 . 1 1 76 76 GLN HB3 H 1 2.238 0.020 . 1 . . . . 73 GLN HB3 . 26946 1 487 . 1 1 76 76 GLN HG2 H 1 2.461 0.020 . 1 . . . . 73 GLN HG2 . 26946 1 488 . 1 1 76 76 GLN HG3 H 1 2.461 0.020 . 1 . . . . 73 GLN HG3 . 26946 1 489 . 1 1 76 76 GLN N N 15 120.441 0.3 . 1 . . . . 73 GLN N . 26946 1 490 . 1 1 77 77 GLU H H 1 8.865 0.020 . 1 . . . . 74 GLU H . 26946 1 491 . 1 1 77 77 GLU HA H 1 3.976 0.020 . 1 . . . . 74 GLU HA . 26946 1 492 . 1 1 77 77 GLU HB2 H 1 2.194 0.020 . 1 . . . . 74 GLU HB2 . 26946 1 493 . 1 1 77 77 GLU HB3 H 1 2.194 0.020 . 1 . . . . 74 GLU HB3 . 26946 1 494 . 1 1 77 77 GLU HG2 H 1 2.512 0.020 . 1 . . . . 74 GLU HG2 . 26946 1 495 . 1 1 77 77 GLU HG3 H 1 2.512 0.020 . 1 . . . . 74 GLU HG3 . 26946 1 496 . 1 1 77 77 GLU N N 15 121.217 0.3 . 1 . . . . 74 GLU N . 26946 1 497 . 1 1 78 78 TYR H H 1 8.755 0.020 . 1 . . . . 75 TYR H . 26946 1 498 . 1 1 78 78 TYR HA H 1 3.988 0.020 . 1 . . . . 75 TYR HA . 26946 1 499 . 1 1 78 78 TYR HB2 H 1 2.938 0.020 . 2 . . . . 75 TYR HB2 . 26946 1 500 . 1 1 78 78 TYR HB3 H 1 3.148 0.020 . 2 . . . . 75 TYR HB3 . 26946 1 501 . 1 1 78 78 TYR N N 15 123.620 0.3 . 1 . . . . 75 TYR N . 26946 1 502 . 1 1 79 79 CYS H H 1 8.338 0.020 . 1 . . . . 76 CYS H . 26946 1 503 . 1 1 79 79 CYS HA H 1 4.543 0.020 . 1 . . . . 76 CYS HA . 26946 1 504 . 1 1 79 79 CYS HB2 H 1 3.055 0.020 . 1 . . . . 76 CYS HB2 . 26946 1 505 . 1 1 79 79 CYS HB3 H 1 3.055 0.020 . 1 . . . . 76 CYS HB3 . 26946 1 506 . 1 1 79 79 CYS HG H 1 2.364 0.020 . 1 . . . . 76 CYS HG . 26946 1 507 . 1 1 79 79 CYS N N 15 120.280 0.3 . 1 . . . . 76 CYS N . 26946 1 508 . 1 1 80 80 VAL H H 1 7.860 0.020 . 1 . . . . 77 VAL H . 26946 1 509 . 1 1 80 80 VAL HA H 1 3.568 0.020 . 1 . . . . 77 VAL HA . 26946 1 510 . 1 1 80 80 VAL HB H 1 2.183 0.020 . 1 . . . . 77 VAL HB . 26946 1 511 . 1 1 80 80 VAL HG11 H 1 1.024 0.020 . 1 . . . . 77 VAL HG1 . 26946 1 512 . 1 1 80 80 VAL HG12 H 1 1.024 0.020 . 1 . . . . 77 VAL HG1 . 26946 1 513 . 1 1 80 80 VAL HG13 H 1 1.024 0.020 . 1 . . . . 77 VAL HG1 . 26946 1 514 . 1 1 80 80 VAL HG21 H 1 1.024 0.020 . 1 . . . . 77 VAL HG2 . 26946 1 515 . 1 1 80 80 VAL HG22 H 1 1.024 0.020 . 1 . . . . 77 VAL HG2 . 26946 1 516 . 1 1 80 80 VAL HG23 H 1 1.024 0.020 . 1 . . . . 77 VAL HG2 . 26946 1 517 . 1 1 80 80 VAL N N 15 122.488 0.3 . 1 . . . . 77 VAL N . 26946 1 518 . 1 1 81 81 PHE H H 1 7.693 0.020 . 1 . . . . 78 PHE H . 26946 1 519 . 1 1 81 81 PHE HA H 1 4.420 0.020 . 1 . . . . 78 PHE HA . 26946 1 520 . 1 1 81 81 PHE HB2 H 1 3.331 0.020 . 1 . . . . 78 PHE HB2 . 26946 1 521 . 1 1 81 81 PHE HB3 H 1 3.331 0.020 . 1 . . . . 78 PHE HB3 . 26946 1 522 . 1 1 81 81 PHE N N 15 121.777 0.3 . 1 . . . . 78 PHE N . 26946 1 523 . 1 1 82 82 LEU H H 1 8.372 0.020 . 1 . . . . 79 LEU H . 26946 1 524 . 1 1 82 82 LEU HA H 1 4.190 0.020 . 1 . . . . 79 LEU HA . 26946 1 525 . 1 1 82 82 LEU HB2 H 1 1.536 0.020 . 1 . . . . 79 LEU HB2 . 26946 1 526 . 1 1 82 82 LEU HB3 H 1 1.536 0.020 . 1 . . . . 79 LEU HB3 . 26946 1 527 . 1 1 82 82 LEU HG H 1 1.091 0.020 . 1 . . . . 79 LEU HG . 26946 1 528 . 1 1 82 82 LEU HD11 H 1 0.493 0.020 . 1 . . . . 79 LEU HD1 . 26946 1 529 . 1 1 82 82 LEU HD12 H 1 0.493 0.020 . 1 . . . . 79 LEU HD1 . 26946 1 530 . 1 1 82 82 LEU HD13 H 1 0.493 0.020 . 1 . . . . 79 LEU HD1 . 26946 1 531 . 1 1 82 82 LEU HD21 H 1 0.493 0.020 . 1 . . . . 79 LEU HD2 . 26946 1 532 . 1 1 82 82 LEU HD22 H 1 0.493 0.020 . 1 . . . . 79 LEU HD2 . 26946 1 533 . 1 1 82 82 LEU HD23 H 1 0.493 0.020 . 1 . . . . 79 LEU HD2 . 26946 1 534 . 1 1 82 82 LEU N N 15 118.053 0.3 . 1 . . . . 79 LEU N . 26946 1 535 . 1 1 83 83 SER H H 1 8.065 0.020 . 1 . . . . 80 SER H . 26946 1 536 . 1 1 83 83 SER HA H 1 4.036 0.020 . 1 . . . . 80 SER HA . 26946 1 537 . 1 1 83 83 SER HB2 H 1 3.592 0.020 . 1 . . . . 80 SER HB2 . 26946 1 538 . 1 1 83 83 SER HB3 H 1 3.592 0.020 . 1 . . . . 80 SER HB3 . 26946 1 539 . 1 1 83 83 SER N N 15 115.065 0.3 . 1 . . . . 80 SER N . 26946 1 540 . 1 1 84 84 CYS H H 1 7.799 0.020 . 1 . . . . 81 CYS H . 26946 1 541 . 1 1 84 84 CYS HA H 1 4.175 0.020 . 1 . . . . 81 CYS HA . 26946 1 542 . 1 1 84 84 CYS HB2 H 1 2.988 0.020 . 2 . . . . 81 CYS HB2 . 26946 1 543 . 1 1 84 84 CYS HB3 H 1 3.298 0.020 . 2 . . . . 81 CYS HB3 . 26946 1 544 . 1 1 84 84 CYS HG H 1 1.931 0.020 . 1 . . . . 81 CYS HG . 26946 1 545 . 1 1 84 84 CYS N N 15 121.185 0.3 . 1 . . . . 81 CYS N . 26946 1 546 . 1 1 85 85 ILE H H 1 7.781 0.020 . 1 . . . . 82 ILE H . 26946 1 547 . 1 1 85 85 ILE HA H 1 4.113 0.020 . 1 . . . . 82 ILE HA . 26946 1 548 . 1 1 85 85 ILE HB H 1 1.720 0.020 . 1 . . . . 82 ILE HB . 26946 1 549 . 1 1 85 85 ILE HG12 H 1 1.352 0.020 . 1 . . . . 82 ILE HG12 . 26946 1 550 . 1 1 85 85 ILE HG13 H 1 1.352 0.020 . 1 . . . . 82 ILE HG13 . 26946 1 551 . 1 1 85 85 ILE HG21 H 1 0.800 0.020 . 1 . . . . 82 ILE HG2 . 26946 1 552 . 1 1 85 85 ILE HG22 H 1 0.800 0.020 . 1 . . . . 82 ILE HG2 . 26946 1 553 . 1 1 85 85 ILE HG23 H 1 0.800 0.020 . 1 . . . . 82 ILE HG2 . 26946 1 554 . 1 1 85 85 ILE HD11 H 1 0.462 0.020 . 1 . . . . 82 ILE HD1 . 26946 1 555 . 1 1 85 85 ILE HD12 H 1 0.462 0.020 . 1 . . . . 82 ILE HD1 . 26946 1 556 . 1 1 85 85 ILE HD13 H 1 0.462 0.020 . 1 . . . . 82 ILE HD1 . 26946 1 557 . 1 1 85 85 ILE N N 15 118.654 0.3 . 1 . . . . 82 ILE N . 26946 1 558 . 1 1 86 86 ALA H H 1 8.229 0.020 . 1 . . . . 83 ALA H . 26946 1 559 . 1 1 86 86 ALA HA H 1 4.175 0.020 . 1 . . . . 83 ALA HA . 26946 1 560 . 1 1 86 86 ALA HB1 H 1 1.659 0.020 . 1 . . . . 83 ALA HB . 26946 1 561 . 1 1 86 86 ALA HB2 H 1 1.659 0.020 . 1 . . . . 83 ALA HB . 26946 1 562 . 1 1 86 86 ALA HB3 H 1 1.659 0.020 . 1 . . . . 83 ALA HB . 26946 1 563 . 1 1 86 86 ALA N N 15 122.353 0.3 . 1 . . . . 83 ALA N . 26946 1 564 . 1 1 87 87 MET H H 1 7.760 0.020 . 1 . . . . 84 MET H . 26946 1 565 . 1 1 87 87 MET HA H 1 4.128 0.020 . 1 . . . . 84 MET HA . 26946 1 566 . 1 1 87 87 MET HB2 H 1 2.221 0.020 . 1 . . . . 84 MET HB2 . 26946 1 567 . 1 1 87 87 MET HB3 H 1 2.221 0.020 . 1 . . . . 84 MET HB3 . 26946 1 568 . 1 1 87 87 MET HG2 H 1 2.355 0.020 . 1 . . . . 84 MET HG2 . 26946 1 569 . 1 1 87 87 MET HG3 H 1 2.355 0.020 . 1 . . . . 84 MET HG3 . 26946 1 570 . 1 1 87 87 MET N N 15 120.729 0.3 . 1 . . . . 84 MET N . 26946 1 571 . 1 1 88 88 MET H H 1 7.810 0.020 . 1 . . . . 85 MET H . 26946 1 572 . 1 1 88 88 MET HA H 1 4.159 0.020 . 1 . . . . 85 MET HA . 26946 1 573 . 1 1 88 88 MET HB2 H 1 2.081 0.020 . 1 . . . . 85 MET HB2 . 26946 1 574 . 1 1 88 88 MET HB3 H 1 2.081 0.020 . 1 . . . . 85 MET HB3 . 26946 1 575 . 1 1 88 88 MET HG2 H 1 2.321 0.020 . 1 . . . . 85 MET HG2 . 26946 1 576 . 1 1 88 88 MET HG3 H 1 2.321 0.020 . 1 . . . . 85 MET HG3 . 26946 1 577 . 1 1 88 88 MET N N 15 119.366 0.3 . 1 . . . . 85 MET N . 26946 1 578 . 1 1 91 91 GLU H H 1 7.955 0.020 . 1 . . . . 88 GLU H . 26946 1 579 . 1 1 91 91 GLU HA H 1 4.166 0.020 . 1 . . . . 88 GLU HA . 26946 1 580 . 1 1 91 91 GLU HB2 H 1 1.790 0.020 . 1 . . . . 88 GLU HB2 . 26946 1 581 . 1 1 91 91 GLU HB3 H 1 1.790 0.020 . 1 . . . . 88 GLU HB3 . 26946 1 582 . 1 1 91 91 GLU HG2 H 1 2.114 0.020 . 1 . . . . 88 GLU HG2 . 26946 1 583 . 1 1 91 91 GLU HG3 H 1 2.114 0.020 . 1 . . . . 88 GLU HG3 . 26946 1 584 . 1 1 91 91 GLU N N 15 125.295 0.3 . 1 . . . . 88 GLU N . 26946 1 585 . 1 1 92 92 PHE H H 1 6.953 0.020 . 1 . . . . 89 PHE H . 26946 1 586 . 1 1 92 92 PHE HA H 1 3.592 0.020 . 1 . . . . 89 PHE HA . 26946 1 587 . 1 1 92 92 PHE HB2 H 1 2.794 0.020 . 1 . . . . 89 PHE HB2 . 26946 1 588 . 1 1 92 92 PHE HB3 H 1 2.794 0.020 . 1 . . . . 89 PHE HB3 . 26946 1 589 . 1 1 92 92 PHE N N 15 114.984 0.3 . 1 . . . . 89 PHE N . 26946 1 590 . 1 1 93 93 PHE H H 1 7.429 0.020 . 1 . . . . 90 PHE H . 26946 1 591 . 1 1 93 93 PHE HA H 1 4.179 0.020 . 1 . . . . 90 PHE HA . 26946 1 592 . 1 1 93 93 PHE HB2 H 1 2.875 0.020 . 2 . . . . 90 PHE HB2 . 26946 1 593 . 1 1 93 93 PHE HB3 H 1 3.274 0.020 . 2 . . . . 90 PHE HB3 . 26946 1 594 . 1 1 93 93 PHE N N 15 121.276 0.3 . 1 . . . . 90 PHE N . 26946 1 595 . 1 1 94 94 GLU H H 1 7.306 0.020 . 1 . . . . 91 GLU H . 26946 1 596 . 1 1 94 94 GLU HA H 1 4.593 0.020 . 1 . . . . 91 GLU HA . 26946 1 597 . 1 1 94 94 GLU HB2 H 1 1.878 0.020 . 1 . . . . 91 GLU HB2 . 26946 1 598 . 1 1 94 94 GLU HB3 H 1 1.878 0.020 . 1 . . . . 91 GLU HB3 . 26946 1 599 . 1 1 94 94 GLU HG2 H 1 2.292 0.020 . 1 . . . . 91 GLU HG2 . 26946 1 600 . 1 1 94 94 GLU HG3 H 1 2.292 0.020 . 1 . . . . 91 GLU HG3 . 26946 1 601 . 1 1 94 94 GLU N N 15 115.475 0.3 . 1 . . . . 91 GLU N . 26946 1 602 . 1 1 95 95 GLY H H 1 7.511 0.020 . 1 . . . . 92 GLY H . 26946 1 603 . 1 1 95 95 GLY HA2 H 1 3.898 0.020 . 1 . . . . 92 GLY HA2 . 26946 1 604 . 1 1 95 95 GLY HA3 H 1 3.898 0.020 . 1 . . . . 92 GLY HA3 . 26946 1 605 . 1 1 95 95 GLY N N 15 118.287 0.3 . 1 . . . . 92 GLY N . 26946 1 stop_ save_