data_18374 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18374 _Entry.Title ; NMR structure of the second PHD finger of AIRE (AIRE-PHD2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-03 _Entry.Accession_date 2012-04-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Massimiliano Gaetani . . . 18374 2 Francesca Chignola . . . 18374 3 Luca Mollica . . . 18374 4 Giacomo Quilici . . . 18374 5 Valeria Mannella . . . 18374 6 Dimitrios Spiliotopoulos . . . 18374 7 Giovanna Musco . . . 18374 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18374 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AIRE . 18374 APECED . 18374 'PHD finger' . 18374 'Zn binding protein domain' . 18374 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18374 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 18374 '15N chemical shifts' 62 18374 '1H chemical shifts' 381 18374 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 . . 2013-02-11 2012-04-03 update BMRB 'update entry citation' 18374 1 . . 2012-10-12 2012-04-03 original author 'original release' 18374 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LRI 'BMRB Entry Tracking System' 18374 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18374 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23074189 _Citation.Full_citation . _Citation.Title 'AIRE-PHD fingers are structural hubs to maintain the integrity of chromatin-associated interactome.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 40 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11756 _Citation.Page_last 11768 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Massimiliano Gaetani . . . 18374 1 2 Vittoria Matafora . . . 18374 1 3 Mario Saare . . . 18374 1 4 Dimitrios Spiliotopoulos . . . 18374 1 5 Luca Mollica . . . 18374 1 6 Giacomo Quilici . . . 18374 1 7 Francesca Chignola . . . 18374 1 8 Valeria Mannella . . . 18374 1 9 Chiara Zucchelli . . . 18374 1 10 Part Peterson . . . 18374 1 11 Angela Bachi . . . 18374 1 12 Giovanna Musco . . . 18374 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18374 _Assembly.ID 1 _Assembly.Name AIRE-PHD2 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 AIRE-PHD2 1 $AIRE-PHD2 A . yes native no no . . . 18374 1 2 'ZINC ION_1' 2 $entity_ZN B . no native no no . . . 18374 1 3 'ZINC ION_2' 2 $entity_ZN C . no native no no . . . 18374 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AIRE-PHD2 _Entity.Sf_category entity _Entity.Sf_framecode AIRE-PHD2 _Entity.Entry_ID 18374 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AIRE-PHD2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMEGQQNLAPGARCGVCGD GTDVLRCTHCAAAFHWRCHF PAGTSRPGTGLRCRSCSGDV TPAPVE ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6810.711 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LRI . "Nmr Structure Of The Second Phd Finger Of Aire (aire-phd2)" . . . . . 100.00 66 100.00 100.00 6.18e-39 . . . . 18374 1 2 no DBJ BAA23988 . "AIRE-1 [Homo sapiens]" . . . . . 95.45 545 100.00 100.00 1.77e-35 . . . . 18374 1 3 no DBJ BAA23989 . "AIRE-2 [Homo sapiens]" . . . . . 95.45 348 100.00 100.00 1.88e-34 . . . . 18374 1 4 no DBJ BAA23990 . "AIRE-1 [Homo sapiens]" . . . . . 95.45 545 100.00 100.00 1.77e-35 . . . . 18374 1 5 no DBJ BAA23991 . "AIRE-2 [Homo sapiens]" . . . . . 95.45 348 100.00 100.00 1.88e-34 . . . . 18374 1 6 no DBJ BAA95560 . "autoimmune regulator (APECED protein) [Homo sapiens]" . . . . . 95.45 545 100.00 100.00 1.77e-35 . . . . 18374 1 7 no EMBL CAB10790 . "AIRE protein [Homo sapiens]" . . . . . 95.45 545 100.00 100.00 1.77e-35 . . . . 18374 1 8 no GB AAI37269 . "AIRE protein [Homo sapiens]" . . . . . 95.45 348 100.00 100.00 1.88e-34 . . . . 18374 1 9 no GB AAI37271 . "AIRE protein [Homo sapiens]" . . . . . 95.45 348 100.00 100.00 1.88e-34 . . . . 18374 1 10 no GB AIC54015 . "AIRE, partial [synthetic construct]" . . . . . 95.45 348 100.00 100.00 1.88e-34 . . . . 18374 1 11 no GB EAX09441 . "hCG401300, isoform CRA_a [Homo sapiens]" . . . . . 95.45 545 100.00 100.00 1.77e-35 . . . . 18374 1 12 no GB EAX09443 . "hCG401300, isoform CRA_c [Homo sapiens]" . . . . . 95.45 348 100.00 100.00 1.88e-34 . . . . 18374 1 13 no REF NP_000374 . "autoimmune regulator [Homo sapiens]" . . . . . 95.45 545 100.00 100.00 1.77e-35 . . . . 18374 1 14 no REF XP_004062941 . "PREDICTED: autoimmune regulator [Gorilla gorilla gorilla]" . . . . . 95.45 545 98.41 98.41 8.71e-35 . . . . 18374 1 15 no REF XP_008975805 . "PREDICTED: autoimmune regulator [Pan paniscus]" . . . . . 95.45 526 100.00 100.00 1.88e-35 . . . . 18374 1 16 no REF XP_009439558 . "PREDICTED: autoimmune regulator isoform X2 [Pan troglodytes]" . . . . . 95.45 517 100.00 100.00 1.67e-35 . . . . 18374 1 17 no REF XP_011527853 . "PREDICTED: autoimmune regulator isoform X1 [Homo sapiens]" . . . . . 95.45 544 100.00 100.00 1.81e-35 . . . . 18374 1 18 no SP O43918 . "RecName: Full=Autoimmune regulator; AltName: Full=Autoimmune polyendocrinopathy candidiasis ectodermal dystrophy protein; Short" . . . . . 95.45 545 100.00 100.00 1.77e-35 . . . . 18374 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 1 GLY . 18374 1 2 2 ALA . 18374 1 3 3 MET . 18374 1 4 4 GLU . 18374 1 5 5 GLY . 18374 1 6 6 GLN . 18374 1 7 7 GLN . 18374 1 8 8 ASN . 18374 1 9 9 LEU . 18374 1 10 10 ALA . 18374 1 11 11 PRO . 18374 1 12 12 GLY . 18374 1 13 13 ALA . 18374 1 14 14 ARG . 18374 1 15 15 CYS . 18374 1 16 16 GLY . 18374 1 17 17 VAL . 18374 1 18 18 CYS . 18374 1 19 19 GLY . 18374 1 20 20 ASP . 18374 1 21 21 GLY . 18374 1 22 22 THR . 18374 1 23 23 ASP . 18374 1 24 24 VAL . 18374 1 25 25 LEU . 18374 1 26 26 ARG . 18374 1 27 27 CYS . 18374 1 28 28 THR . 18374 1 29 29 HIS . 18374 1 30 30 CYS . 18374 1 31 31 ALA . 18374 1 32 32 ALA . 18374 1 33 33 ALA . 18374 1 34 34 PHE . 18374 1 35 35 HIS . 18374 1 36 36 TRP . 18374 1 37 37 ARG . 18374 1 38 38 CYS . 18374 1 39 39 HIS . 18374 1 40 40 PHE . 18374 1 41 41 PRO . 18374 1 42 42 ALA . 18374 1 43 43 GLY . 18374 1 44 44 THR . 18374 1 45 45 SER . 18374 1 46 46 ARG . 18374 1 47 47 PRO . 18374 1 48 48 GLY . 18374 1 49 49 THR . 18374 1 50 50 GLY . 18374 1 51 51 LEU . 18374 1 52 52 ARG . 18374 1 53 53 CYS . 18374 1 54 54 ARG . 18374 1 55 55 SER . 18374 1 56 56 CYS . 18374 1 57 57 SER . 18374 1 58 58 GLY . 18374 1 59 59 ASP . 18374 1 60 60 VAL . 18374 1 61 61 THR . 18374 1 62 62 PRO . 18374 1 63 63 ALA . 18374 1 64 64 PRO . 18374 1 65 65 VAL . 18374 1 66 66 GLU . 18374 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 18374 1 . ALA 2 2 18374 1 . MET 3 3 18374 1 . GLU 4 4 18374 1 . GLY 5 5 18374 1 . GLN 6 6 18374 1 . GLN 7 7 18374 1 . ASN 8 8 18374 1 . LEU 9 9 18374 1 . ALA 10 10 18374 1 . PRO 11 11 18374 1 . GLY 12 12 18374 1 . ALA 13 13 18374 1 . ARG 14 14 18374 1 . CYS 15 15 18374 1 . GLY 16 16 18374 1 . VAL 17 17 18374 1 . CYS 18 18 18374 1 . GLY 19 19 18374 1 . ASP 20 20 18374 1 . GLY 21 21 18374 1 . THR 22 22 18374 1 . ASP 23 23 18374 1 . VAL 24 24 18374 1 . LEU 25 25 18374 1 . ARG 26 26 18374 1 . CYS 27 27 18374 1 . THR 28 28 18374 1 . HIS 29 29 18374 1 . CYS 30 30 18374 1 . ALA 31 31 18374 1 . ALA 32 32 18374 1 . ALA 33 33 18374 1 . PHE 34 34 18374 1 . HIS 35 35 18374 1 . TRP 36 36 18374 1 . ARG 37 37 18374 1 . CYS 38 38 18374 1 . HIS 39 39 18374 1 . PHE 40 40 18374 1 . PRO 41 41 18374 1 . ALA 42 42 18374 1 . GLY 43 43 18374 1 . THR 44 44 18374 1 . SER 45 45 18374 1 . ARG 46 46 18374 1 . PRO 47 47 18374 1 . GLY 48 48 18374 1 . THR 49 49 18374 1 . GLY 50 50 18374 1 . LEU 51 51 18374 1 . ARG 52 52 18374 1 . CYS 53 53 18374 1 . ARG 54 54 18374 1 . SER 55 55 18374 1 . CYS 56 56 18374 1 . SER 57 57 18374 1 . GLY 58 58 18374 1 . ASP 59 59 18374 1 . VAL 60 60 18374 1 . THR 61 61 18374 1 . PRO 62 62 18374 1 . ALA 63 63 18374 1 . PRO 64 64 18374 1 . VAL 65 65 18374 1 . GLU 66 66 18374 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18374 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 18374 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18374 2 ZN 'Three letter code' 18374 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 ZN $chem_comp_ZN 18374 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18374 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 18374 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AIRE-PHD2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18374 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 18374 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AIRE-PHD2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-24d . . . . . . 18374 1 2 2 $entity_ZN . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18374 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 18374 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _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/Zn/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 no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 InChI=1S/Zn/q+2 InChI InChI 1.03 18374 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18374 ZN [Zn++] SMILES CACTVS 3.341 18374 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18374 ZN [Zn+2] SMILES ACDLabs 10.04 18374 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18374 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18374 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 18374 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18374 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18374 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AIRE-PHD2-H2O _Sample.Sf_category sample _Sample.Sf_framecode AIRE-PHD2-H2O _Sample.Entry_ID 18374 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' _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 AIRE-PHD2 '[U-100% 13C; U-100% 15N]' . . 1 $AIRE-PHD2 . . . 0.4 0.8 mM . . . . 18374 1 2 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 18374 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18374 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18374 1 5 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . M . . . . 18374 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18374 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18374 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18374 1 stop_ save_ save_AIRE-PHD2-D2O _Sample.Sf_category sample _Sample.Sf_framecode AIRE-PHD2-D2O _Sample.Entry_ID 18374 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 AIRE-PHD2 '[U-100% 13C; U-100% 15N]' . . 1 $AIRE-PHD2 . . . 0.4 0.8 mM . . . . 18374 2 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18374 2 3 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 18374 2 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18374 2 5 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . M . . . . 18374 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18374 2 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18374 2 stop_ save_ save_15N-PHD2_H2O _Sample.Sf_category sample _Sample.Sf_framecode 15N-PHD2_H2O _Sample.Entry_ID 18374 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' _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 AIRE-PHD2 '[U-100% 15N]' . . 1 $AIRE-PHD2 . . . 0.4 0.8 mM . . . . 18374 3 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18374 3 3 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 18374 3 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18374 3 5 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . M . . . . 18374 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18374 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18374 3 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18374 3 stop_ save_ save_Unlabel_PHD2_H2O _Sample.Sf_category sample _Sample.Sf_framecode Unlabel_PHD2_H2O _Sample.Entry_ID 18374 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' _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 AIRE-PHD2 'natural abundance' . . 1 $AIRE-PHD2 . . . 0.4 0.8 mM . . . . 18374 4 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18374 4 3 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 18374 4 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18374 4 5 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . M . . . . 18374 4 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18374 4 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18374 4 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18374 4 stop_ save_ save_Unlabel_PHD2_D2O _Sample.Sf_category sample _Sample.Sf_framecode Unlabel_PHD2_D2O _Sample.Entry_ID 18374 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM sodium phosphate pH6.5, 0.15M NaCl, 5mM DTT, 50 M ZnCl2, 0.02% NaN3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 AIRE-PHD2 'natural abundance' . . 1 $AIRE-PHD2 . . . 0.4 0.8 mM . . . . 18374 5 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18374 5 3 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 18374 5 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18374 5 5 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . M . . . . 18374 5 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18374 5 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18374 5 stop_ save_ ####################### # Sample conditions # ####################### save_AIRE-PHD2_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode AIRE-PHD2_condition _Sample_condition_list.Entry_ID 18374 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 18374 1 pH 6.5 . pH 18374 1 pressure 1 . atm 18374 1 temperature 295 . K 18374 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA2.3 _Software.Sf_category software _Software.Sf_framecode ARIA2.3 _Software.Entry_ID 18374 _Software.ID 1 _Software.Name ARIA2.3 _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18374 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18374 1 stop_ save_ save_CCPNMR2.1 _Software.Sf_category software _Software.Sf_framecode CCPNMR2.1 _Software.Entry_ID 18374 _Software.ID 2 _Software.Name ANALYSIS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18374 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18374 2 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 18374 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18374 _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 . 600 . . . 18374 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 18374 _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 . . . . . . . . . . 3 $15N-PHD2_H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $AIRE-PHD2-H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $Unlabel_PHD2_H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 5 $Unlabel_PHD2_D2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $Unlabel_PHD2_H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 5 $Unlabel_PHD2_D2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $AIRE-PHD2-H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $AIRE-PHD2-H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 9 '3D HNCO' no . . . . . . . . . . 1 $AIRE-PHD2-H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 10 '3D HNCA' no . . . . . . . . . . 1 $AIRE-PHD2-H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 11 '3D H(CCO)NH' no . . . . . . . . . . 1 $AIRE-PHD2-H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $AIRE-PHD2-D2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 13 '3D HNHA' no . . . . . . . . . . 3 $15N-PHD2_H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $15N-PHD2_H2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 1 15 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $AIRE-PHD2-D2O isotropic . . 1 $AIRE-PHD2_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18374 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 18374 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18374 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18374 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18374 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 18374 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $AIRE-PHD2_condition _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' . . . 18374 1 2 '2D 1H-13C HSQC' . . . 18374 1 3 '2D 1H-1H TOCSY' . . . 18374 1 4 '2D 1H-1H TOCSY' . . . 18374 1 7 '3D CBCA(CO)NH' . . . 18374 1 8 '3D C(CO)NH' . . . 18374 1 9 '3D HNCO' . . . 18374 1 10 '3D HNCA' . . . 18374 1 11 '3D H(CCO)NH' . . . 18374 1 12 '3D HCCH-TOCSY' . . . 18374 1 13 '3D HNHA' . . . 18374 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 1 1 GLY CA C 13 43.361 0.000 . 1 . . . C 1 GLY CA . 18374 1 2 . 1 1 2 2 ALA H H 1 8.653 0.000 . 1 . . . C 2 ALA H . 18374 1 3 . 1 1 2 2 ALA HA H 1 4.298 0.001 . 1 . . . C 2 ALA HA . 18374 1 4 . 1 1 2 2 ALA HB1 H 1 1.352 0.006 . 1 . . . C 2 ALA HB1 . 18374 1 5 . 1 1 2 2 ALA HB2 H 1 1.352 0.006 . 1 . . . C 2 ALA HB2 . 18374 1 6 . 1 1 2 2 ALA HB3 H 1 1.352 0.006 . 1 . . . C 2 ALA HB3 . 18374 1 7 . 1 1 2 2 ALA CA C 13 52.710 0.046 . 1 . . . C 2 ALA CA . 18374 1 8 . 1 1 2 2 ALA CB C 13 19.235 0.035 . 1 . . . C 2 ALA CB . 18374 1 9 . 1 1 2 2 ALA N N 15 123.688 0.000 . 1 . . . C 2 ALA N . 18374 1 10 . 1 1 3 3 MET H H 1 8.545 0.000 . 1 . . . C 3 MET H . 18374 1 11 . 1 1 3 3 MET HA H 1 4.426 0.002 . 1 . . . C 3 MET HA . 18374 1 12 . 1 1 3 3 MET HB2 H 1 1.964 0.005 . 2 . . . C 3 MET HB2 . 18374 1 13 . 1 1 3 3 MET HB3 H 1 2.040 0.004 . 2 . . . C 3 MET HB3 . 18374 1 14 . 1 1 3 3 MET HG2 H 1 2.507 0.013 . 2 . . . C 3 MET HG2 . 18374 1 15 . 1 1 3 3 MET HG3 H 1 2.557 0.011 . 2 . . . C 3 MET HG3 . 18374 1 16 . 1 1 3 3 MET CA C 13 55.430 0.074 . 1 . . . C 3 MET CA . 18374 1 17 . 1 1 3 3 MET CB C 13 32.532 0.209 . 1 . . . C 3 MET CB . 18374 1 18 . 1 1 3 3 MET CG C 13 32.030 0.010 . 1 . . . C 3 MET CG . 18374 1 19 . 1 1 3 3 MET N N 15 119.289 0.000 . 1 . . . C 3 MET N . 18374 1 20 . 1 1 4 4 GLU H H 1 8.440 0.000 . 1 . . . C 4 GLU H . 18374 1 21 . 1 1 4 4 GLU HA H 1 4.244 0.001 . 1 . . . C 4 GLU HA . 18374 1 22 . 1 1 4 4 GLU HB2 H 1 1.930 0.002 . 2 . . . C 4 GLU HB2 . 18374 1 23 . 1 1 4 4 GLU HB3 H 1 2.008 0.003 . 2 . . . C 4 GLU HB3 . 18374 1 24 . 1 1 4 4 GLU HG2 H 1 2.228 0.001 . 1 . . . C 4 GLU HG2 . 18374 1 25 . 1 1 4 4 GLU HG3 H 1 2.228 0.001 . 1 . . . C 4 GLU HG3 . 18374 1 26 . 1 1 4 4 GLU CA C 13 57.031 0.054 . 1 . . . C 4 GLU CA . 18374 1 27 . 1 1 4 4 GLU CB C 13 30.006 0.012 . 1 . . . C 4 GLU CB . 18374 1 28 . 1 1 4 4 GLU CG C 13 36.216 0.020 . 1 . . . C 4 GLU CG . 18374 1 29 . 1 1 4 4 GLU N N 15 122.149 0.000 . 1 . . . C 4 GLU N . 18374 1 30 . 1 1 5 5 GLY H H 1 8.500 0.000 . 1 . . . C 5 GLY H . 18374 1 31 . 1 1 5 5 GLY HA3 H 1 3.958 0.000 . 1 . . . C 5 GLY HA3 . 18374 1 32 . 1 1 5 5 GLY CA C 13 45.408 0.000 . 1 . . . C 5 GLY CA . 18374 1 33 . 1 1 5 5 GLY N N 15 110.051 0.000 . 1 . . . C 5 GLY N . 18374 1 34 . 1 1 6 6 GLN H H 1 8.242 0.000 . 1 . . . C 6 GLN H . 18374 1 35 . 1 1 6 6 GLN HA H 1 4.286 0.012 . 1 . . . C 6 GLN HA . 18374 1 36 . 1 1 6 6 GLN HB2 H 1 1.925 0.039 . 2 . . . C 6 GLN HB2 . 18374 1 37 . 1 1 6 6 GLN HB3 H 1 2.081 0.008 . 2 . . . C 6 GLN HB3 . 18374 1 38 . 1 1 6 6 GLN HG2 H 1 2.309 0.007 . 1 . . . C 6 GLN HG2 . 18374 1 39 . 1 1 6 6 GLN HG3 H 1 2.309 0.007 . 1 . . . C 6 GLN HG3 . 18374 1 40 . 1 1 6 6 GLN CA C 13 56.000 0.148 . 1 . . . C 6 GLN CA . 18374 1 41 . 1 1 6 6 GLN CB C 13 29.208 0.032 . 1 . . . C 6 GLN CB . 18374 1 42 . 1 1 6 6 GLN CG C 13 33.759 0.081 . 1 . . . C 6 GLN CG . 18374 1 43 . 1 1 6 6 GLN N N 15 119.509 0.000 . 1 . . . C 6 GLN N . 18374 1 44 . 1 1 7 7 GLN H H 1 8.534 0.000 . 1 . . . C 7 GLN H . 18374 1 45 . 1 1 7 7 GLN HA H 1 4.261 0.004 . 1 . . . C 7 GLN HA . 18374 1 46 . 1 1 7 7 GLN HB2 H 1 2.017 0.077 . 2 . . . C 7 GLN HB2 . 18374 1 47 . 1 1 7 7 GLN HB3 H 1 2.051 0.009 . 2 . . . C 7 GLN HB3 . 18374 1 48 . 1 1 7 7 GLN HG2 H 1 2.319 0.007 . 1 . . . C 7 GLN HG2 . 18374 1 49 . 1 1 7 7 GLN HG3 H 1 2.319 0.007 . 1 . . . C 7 GLN HG3 . 18374 1 50 . 1 1 7 7 GLN CA C 13 56.104 0.120 . 1 . . . C 7 GLN CA . 18374 1 51 . 1 1 7 7 GLN CB C 13 29.204 0.014 . 1 . . . C 7 GLN CB . 18374 1 52 . 1 1 7 7 GLN CG C 13 33.740 0.001 . 1 . . . C 7 GLN CG . 18374 1 53 . 1 1 7 7 GLN N N 15 121.049 0.000 . 1 . . . C 7 GLN N . 18374 1 54 . 1 1 8 8 ASN H H 1 8.486 0.000 . 1 . . . C 8 ASN H . 18374 1 55 . 1 1 8 8 ASN HA H 1 4.645 0.002 . 1 . . . C 8 ASN HA . 18374 1 56 . 1 1 8 8 ASN HB2 H 1 2.704 0.031 . 2 . . . C 8 ASN HB2 . 18374 1 57 . 1 1 8 8 ASN HB3 H 1 2.781 0.015 . 2 . . . C 8 ASN HB3 . 18374 1 58 . 1 1 8 8 ASN CA C 13 53.107 0.026 . 1 . . . C 8 ASN CA . 18374 1 59 . 1 1 8 8 ASN CB C 13 38.519 0.046 . 1 . . . C 8 ASN CB . 18374 1 60 . 1 1 8 8 ASN N N 15 119.289 0.000 . 1 . . . C 8 ASN N . 18374 1 61 . 1 1 9 9 LEU H H 1 8.145 0.001 . 1 . . . C 9 LEU H . 18374 1 62 . 1 1 9 9 LEU HA H 1 4.291 0.003 . 1 . . . C 9 LEU HA . 18374 1 63 . 1 1 9 9 LEU HB2 H 1 1.492 0.017 . 2 . . . C 9 LEU HB2 . 18374 1 64 . 1 1 9 9 LEU HB3 H 1 1.554 0.017 . 2 . . . C 9 LEU HB3 . 18374 1 65 . 1 1 9 9 LEU HG H 1 1.539 0.011 . 1 . . . C 9 LEU HG . 18374 1 66 . 1 1 9 9 LEU HD11 H 1 0.838 0.014 . 2 . . . C 9 LEU HD11 . 18374 1 67 . 1 1 9 9 LEU HD12 H 1 0.838 0.014 . 2 . . . C 9 LEU HD12 . 18374 1 68 . 1 1 9 9 LEU HD13 H 1 0.838 0.014 . 2 . . . C 9 LEU HD13 . 18374 1 69 . 1 1 9 9 LEU HD21 H 1 0.797 0.006 . 2 . . . C 9 LEU HD21 . 18374 1 70 . 1 1 9 9 LEU HD22 H 1 0.797 0.006 . 2 . . . C 9 LEU HD22 . 18374 1 71 . 1 1 9 9 LEU HD23 H 1 0.797 0.006 . 2 . . . C 9 LEU HD23 . 18374 1 72 . 1 1 9 9 LEU CA C 13 54.716 0.053 . 1 . . . C 9 LEU CA . 18374 1 73 . 1 1 9 9 LEU CB C 13 42.397 0.047 . 1 . . . C 9 LEU CB . 18374 1 74 . 1 1 9 9 LEU CG C 13 26.820 0.060 . 1 . . . C 9 LEU CG . 18374 1 75 . 1 1 9 9 LEU CD1 C 13 24.953 0.040 . 2 . . . C 9 LEU CD1 . 18374 1 76 . 1 1 9 9 LEU CD2 C 13 23.174 0.047 . 2 . . . C 9 LEU CD2 . 18374 1 77 . 1 1 9 9 LEU N N 15 122.204 0.000 . 1 . . . C 9 LEU N . 18374 1 78 . 1 1 10 10 ALA H H 1 8.324 0.000 . 1 . . . C 10 ALA H . 18374 1 79 . 1 1 10 10 ALA HA H 1 4.532 0.011 . 1 . . . C 10 ALA HA . 18374 1 80 . 1 1 10 10 ALA HB1 H 1 1.301 0.003 . 1 . . . C 10 ALA HB1 . 18374 1 81 . 1 1 10 10 ALA HB2 H 1 1.301 0.003 . 1 . . . C 10 ALA HB2 . 18374 1 82 . 1 1 10 10 ALA HB3 H 1 1.301 0.003 . 1 . . . C 10 ALA HB3 . 18374 1 83 . 1 1 10 10 ALA CA C 13 50.337 0.086 . 1 . . . C 10 ALA CA . 18374 1 84 . 1 1 10 10 ALA CB C 13 17.793 0.023 . 1 . . . C 10 ALA CB . 18374 1 85 . 1 1 10 10 ALA N N 15 126.188 0.000 . 1 . . . C 10 ALA N . 18374 1 86 . 1 1 11 11 PRO HA H 1 4.364 0.007 . 1 . . . C 11 PRO HA . 18374 1 87 . 1 1 11 11 PRO HB2 H 1 1.900 0.031 . 2 . . . C 11 PRO HB2 . 18374 1 88 . 1 1 11 11 PRO HB3 H 1 2.261 0.018 . 2 . . . C 11 PRO HB3 . 18374 1 89 . 1 1 11 11 PRO HG2 H 1 1.970 0.016 . 1 . . . C 11 PRO HG2 . 18374 1 90 . 1 1 11 11 PRO HG3 H 1 1.970 0.016 . 1 . . . C 11 PRO HG3 . 18374 1 91 . 1 1 11 11 PRO HD2 H 1 3.642 0.033 . 2 . . . C 11 PRO HD2 . 18374 1 92 . 1 1 11 11 PRO HD3 H 1 3.746 0.016 . 2 . . . C 11 PRO HD3 . 18374 1 93 . 1 1 11 11 PRO CA C 13 63.908 0.099 . 1 . . . C 11 PRO CA . 18374 1 94 . 1 1 11 11 PRO CB C 13 31.869 0.033 . 1 . . . C 11 PRO CB . 18374 1 95 . 1 1 11 11 PRO CG C 13 27.494 0.004 . 1 . . . C 11 PRO CG . 18374 1 96 . 1 1 11 11 PRO CD C 13 50.491 0.051 . 1 . . . C 11 PRO CD . 18374 1 97 . 1 1 12 12 GLY H H 1 8.501 0.001 . 1 . . . C 12 GLY H . 18374 1 98 . 1 1 12 12 GLY HA2 H 1 3.888 0.000 . 1 . . . C 12 GLY HA2 . 18374 1 99 . 1 1 12 12 GLY HA3 H 1 3.888 0.000 . 1 . . . C 12 GLY HA3 . 18374 1 100 . 1 1 12 12 GLY CA C 13 45.221 0.000 . 1 . . . C 12 GLY CA . 18374 1 101 . 1 1 12 12 GLY N N 15 108.951 0.000 . 1 . . . C 12 GLY N . 18374 1 102 . 1 1 13 13 ALA H H 1 7.957 0.000 . 1 . . . C 13 ALA H . 18374 1 103 . 1 1 13 13 ALA HA H 1 4.234 0.021 . 1 . . . C 13 ALA HA . 18374 1 104 . 1 1 13 13 ALA HB1 H 1 1.265 0.007 . 1 . . . C 13 ALA HB1 . 18374 1 105 . 1 1 13 13 ALA HB2 H 1 1.265 0.007 . 1 . . . C 13 ALA HB2 . 18374 1 106 . 1 1 13 13 ALA HB3 H 1 1.265 0.007 . 1 . . . C 13 ALA HB3 . 18374 1 107 . 1 1 13 13 ALA CA C 13 52.109 0.093 . 1 . . . C 13 ALA CA . 18374 1 108 . 1 1 13 13 ALA CB C 13 19.525 0.032 . 1 . . . C 13 ALA CB . 18374 1 109 . 1 1 13 13 ALA N N 15 123.134 0.000 . 1 . . . C 13 ALA N . 18374 1 110 . 1 1 14 14 ARG H H 1 7.990 0.001 . 1 . . . C 14 ARG H . 18374 1 111 . 1 1 14 14 ARG HA H 1 4.119 0.013 . 1 . . . C 14 ARG HA . 18374 1 112 . 1 1 14 14 ARG HB2 H 1 1.258 0.020 . 2 . . . C 14 ARG HB2 . 18374 1 113 . 1 1 14 14 ARG HB3 H 1 1.367 0.025 . 2 . . . C 14 ARG HB3 . 18374 1 114 . 1 1 14 14 ARG HG2 H 1 1.273 0.016 . 2 . . . C 14 ARG HG2 . 18374 1 115 . 1 1 14 14 ARG HG3 H 1 1.441 0.002 . 2 . . . C 14 ARG HG3 . 18374 1 116 . 1 1 14 14 ARG HD2 H 1 3.063 0.014 . 2 . . . C 14 ARG HD2 . 18374 1 117 . 1 1 14 14 ARG HD3 H 1 3.069 0.013 . 2 . . . C 14 ARG HD3 . 18374 1 118 . 1 1 14 14 ARG CA C 13 53.810 0.095 . 1 . . . C 14 ARG CA . 18374 1 119 . 1 1 14 14 ARG CB C 13 32.453 0.030 . 1 . . . C 14 ARG CB . 18374 1 120 . 1 1 14 14 ARG CG C 13 27.179 0.143 . 1 . . . C 14 ARG CG . 18374 1 121 . 1 1 14 14 ARG CD C 13 43.002 0.031 . 1 . . . C 14 ARG CD . 18374 1 122 . 1 1 14 14 ARG N N 15 116.759 0.000 . 1 . . . C 14 ARG N . 18374 1 123 . 1 1 15 15 CYS H H 1 7.646 0.000 . 1 . . . C 15 CYS H . 18374 1 124 . 1 1 15 15 CYS HA H 1 4.017 0.021 . 1 . . . C 15 CYS HA . 18374 1 125 . 1 1 15 15 CYS HB2 H 1 2.009 0.004 . 2 . . . C 15 CYS HB2 . 18374 1 126 . 1 1 15 15 CYS HB3 H 1 3.509 0.009 . 2 . . . C 15 CYS HB3 . 18374 1 127 . 1 1 15 15 CYS CA C 13 59.110 0.113 . 1 . . . C 15 CYS CA . 18374 1 128 . 1 1 15 15 CYS CB C 13 31.057 0.052 . 1 . . . C 15 CYS CB . 18374 1 129 . 1 1 15 15 CYS N N 15 123.688 0.000 . 1 . . . C 15 CYS N . 18374 1 130 . 1 1 16 16 GLY H H 1 8.916 0.001 . 1 . . . C 16 GLY H . 18374 1 131 . 1 1 16 16 GLY HA2 H 1 4.038 0.000 . 2 . . . C 16 GLY HA2 . 18374 1 132 . 1 1 16 16 GLY HA3 H 1 4.033 0.000 . 2 . . . C 16 GLY HA3 . 18374 1 133 . 1 1 16 16 GLY CA C 13 46.785 0.037 . 1 . . . C 16 GLY CA . 18374 1 134 . 1 1 16 16 GLY N N 15 117.749 0.000 . 1 . . . C 16 GLY N . 18374 1 135 . 1 1 17 17 VAL H H 1 8.856 0.000 . 1 . . . C 17 VAL H . 18374 1 136 . 1 1 17 17 VAL HA H 1 4.014 0.002 . 1 . . . C 17 VAL HA . 18374 1 137 . 1 1 17 17 VAL HB H 1 2.177 0.004 . 1 . . . C 17 VAL HB . 18374 1 138 . 1 1 17 17 VAL HG11 H 1 1.002 0.007 . 2 . . . C 17 VAL HG11 . 18374 1 139 . 1 1 17 17 VAL HG12 H 1 1.002 0.007 . 2 . . . C 17 VAL HG12 . 18374 1 140 . 1 1 17 17 VAL HG13 H 1 1.002 0.007 . 2 . . . C 17 VAL HG13 . 18374 1 141 . 1 1 17 17 VAL HG21 H 1 0.999 0.017 . 2 . . . C 17 VAL HG21 . 18374 1 142 . 1 1 17 17 VAL HG22 H 1 0.999 0.017 . 2 . . . C 17 VAL HG22 . 18374 1 143 . 1 1 17 17 VAL HG23 H 1 0.999 0.017 . 2 . . . C 17 VAL HG23 . 18374 1 144 . 1 1 17 17 VAL CA C 13 65.031 0.161 . 1 . . . C 17 VAL CA . 18374 1 145 . 1 1 17 17 VAL CB C 13 32.840 0.092 . 1 . . . C 17 VAL CB . 18374 1 146 . 1 1 17 17 VAL CG1 C 13 20.476 0.069 . 2 . . . C 17 VAL CG1 . 18374 1 147 . 1 1 17 17 VAL CG2 C 13 22.122 0.095 . 2 . . . C 17 VAL CG2 . 18374 1 148 . 1 1 17 17 VAL N N 15 122.602 0.000 . 1 . . . C 17 VAL N . 18374 1 149 . 1 1 18 18 CYS H H 1 7.758 0.001 . 1 . . . C 18 CYS H . 18374 1 150 . 1 1 18 18 CYS HA H 1 4.926 0.003 . 1 . . . C 18 CYS HA . 18374 1 151 . 1 1 18 18 CYS HB2 H 1 3.268 0.006 . 2 . . . C 18 CYS HB2 . 18374 1 152 . 1 1 18 18 CYS HB3 H 1 2.998 0.008 . 2 . . . C 18 CYS HB3 . 18374 1 153 . 1 1 18 18 CYS CA C 13 58.179 0.063 . 1 . . . C 18 CYS CA . 18374 1 154 . 1 1 18 18 CYS CB C 13 31.611 0.040 . 1 . . . C 18 CYS CB . 18374 1 155 . 1 1 18 18 CYS N N 15 115.430 0.000 . 1 . . . C 18 CYS N . 18374 1 156 . 1 1 19 19 GLY H H 1 8.029 0.000 . 1 . . . C 19 GLY H . 18374 1 157 . 1 1 19 19 GLY HA2 H 1 4.212 0.019 . 2 . . . C 19 GLY HA2 . 18374 1 158 . 1 1 19 19 GLY HA3 H 1 3.832 0.003 . 2 . . . C 19 GLY HA3 . 18374 1 159 . 1 1 19 19 GLY CA C 13 46.357 0.096 . 1 . . . C 19 GLY CA . 18374 1 160 . 1 1 19 19 GLY N N 15 113.040 0.000 . 1 . . . C 19 GLY N . 18374 1 161 . 1 1 20 20 ASP H H 1 8.722 0.000 . 1 . . . C 20 ASP H . 18374 1 162 . 1 1 20 20 ASP HA H 1 5.007 0.004 . 1 . . . C 20 ASP HA . 18374 1 163 . 1 1 20 20 ASP HB2 H 1 3.109 0.003 . 2 . . . C 20 ASP HB2 . 18374 1 164 . 1 1 20 20 ASP HB3 H 1 2.773 0.005 . 2 . . . C 20 ASP HB3 . 18374 1 165 . 1 1 20 20 ASP CA C 13 53.514 0.095 . 1 . . . C 20 ASP CA . 18374 1 166 . 1 1 20 20 ASP CB C 13 44.542 0.057 . 1 . . . C 20 ASP CB . 18374 1 167 . 1 1 20 20 ASP N N 15 123.399 0.000 . 1 . . . C 20 ASP N . 18374 1 168 . 1 1 21 21 GLY H H 1 8.667 0.001 . 1 . . . C 21 GLY H . 18374 1 169 . 1 1 21 21 GLY HA2 H 1 4.505 0.010 . 2 . . . C 21 GLY HA2 . 18374 1 170 . 1 1 21 21 GLY HA3 H 1 3.618 0.008 . 2 . . . C 21 GLY HA3 . 18374 1 171 . 1 1 21 21 GLY CA C 13 45.107 0.078 . 1 . . . C 21 GLY CA . 18374 1 172 . 1 1 21 21 GLY N N 15 111.371 0.000 . 1 . . . C 21 GLY N . 18374 1 173 . 1 1 22 22 THR H H 1 8.784 0.000 . 1 . . . C 22 THR H . 18374 1 174 . 1 1 22 22 THR HA H 1 3.979 0.003 . 1 . . . C 22 THR HA . 18374 1 175 . 1 1 22 22 THR HB H 1 4.355 0.003 . 1 . . . C 22 THR HB . 18374 1 176 . 1 1 22 22 THR HG21 H 1 1.184 0.005 . 1 . . . C 22 THR HG21 . 18374 1 177 . 1 1 22 22 THR HG22 H 1 1.184 0.005 . 1 . . . C 22 THR HG22 . 18374 1 178 . 1 1 22 22 THR HG23 H 1 1.184 0.005 . 1 . . . C 22 THR HG23 . 18374 1 179 . 1 1 22 22 THR CA C 13 64.367 0.053 . 1 . . . C 22 THR CA . 18374 1 180 . 1 1 22 22 THR CB C 13 67.783 0.305 . 1 . . . C 22 THR CB . 18374 1 181 . 1 1 22 22 THR CG2 C 13 21.642 0.073 . 1 . . . C 22 THR CG2 . 18374 1 182 . 1 1 22 22 THR N N 15 118.220 0.000 . 1 . . . C 22 THR N . 18374 1 183 . 1 1 23 23 ASP H H 1 9.376 0.001 . 1 . . . C 23 ASP H . 18374 1 184 . 1 1 23 23 ASP HA H 1 4.301 0.002 . 1 . . . C 23 ASP HA . 18374 1 185 . 1 1 23 23 ASP HB2 H 1 2.969 0.008 . 2 . . . C 23 ASP HB2 . 18374 1 186 . 1 1 23 23 ASP HB3 H 1 2.635 0.012 . 2 . . . C 23 ASP HB3 . 18374 1 187 . 1 1 23 23 ASP CA C 13 55.427 0.133 . 1 . . . C 23 ASP CA . 18374 1 188 . 1 1 23 23 ASP CB C 13 39.039 0.121 . 1 . . . C 23 ASP CB . 18374 1 189 . 1 1 23 23 ASP N N 15 127.251 0.000 . 1 . . . C 23 ASP N . 18374 1 190 . 1 1 24 24 VAL H H 1 7.402 0.005 . 1 . . . C 24 VAL H . 18374 1 191 . 1 1 24 24 VAL HA H 1 3.560 0.035 . 1 . . . C 24 VAL HA . 18374 1 192 . 1 1 24 24 VAL HB H 1 1.744 0.008 . 1 . . . C 24 VAL HB . 18374 1 193 . 1 1 24 24 VAL HG11 H 1 0.581 0.016 . 2 . . . C 24 VAL HG11 . 18374 1 194 . 1 1 24 24 VAL HG12 H 1 0.581 0.016 . 2 . . . C 24 VAL HG12 . 18374 1 195 . 1 1 24 24 VAL HG13 H 1 0.581 0.016 . 2 . . . C 24 VAL HG13 . 18374 1 196 . 1 1 24 24 VAL HG21 H 1 0.283 0.007 . 2 . . . C 24 VAL HG21 . 18374 1 197 . 1 1 24 24 VAL HG22 H 1 0.283 0.007 . 2 . . . C 24 VAL HG22 . 18374 1 198 . 1 1 24 24 VAL HG23 H 1 0.283 0.007 . 2 . . . C 24 VAL HG23 . 18374 1 199 . 1 1 24 24 VAL CA C 13 61.716 0.089 . 1 . . . C 24 VAL CA . 18374 1 200 . 1 1 24 24 VAL CB C 13 32.292 0.071 . 1 . . . C 24 VAL CB . 18374 1 201 . 1 1 24 24 VAL CG1 C 13 19.253 0.033 . 2 . . . C 24 VAL CG1 . 18374 1 202 . 1 1 24 24 VAL CG2 C 13 22.778 0.055 . 2 . . . C 24 VAL CG2 . 18374 1 203 . 1 1 24 24 VAL N N 15 111.371 0.000 . 1 . . . C 24 VAL N . 18374 1 204 . 1 1 25 25 LEU H H 1 8.328 0.002 . 1 . . . C 25 LEU H . 18374 1 205 . 1 1 25 25 LEU HA H 1 4.339 0.004 . 1 . . . C 25 LEU HA . 18374 1 206 . 1 1 25 25 LEU HB2 H 1 0.585 0.012 . 2 . . . C 25 LEU HB2 . 18374 1 207 . 1 1 25 25 LEU HB3 H 1 0.902 0.048 . 2 . . . C 25 LEU HB3 . 18374 1 208 . 1 1 25 25 LEU HG H 1 1.609 0.016 . 1 . . . C 25 LEU HG . 18374 1 209 . 1 1 25 25 LEU HD11 H 1 0.679 0.046 . 2 . . . C 25 LEU HD11 . 18374 1 210 . 1 1 25 25 LEU HD12 H 1 0.679 0.046 . 2 . . . C 25 LEU HD12 . 18374 1 211 . 1 1 25 25 LEU HD13 H 1 0.679 0.046 . 2 . . . C 25 LEU HD13 . 18374 1 212 . 1 1 25 25 LEU HD21 H 1 0.684 0.043 . 2 . . . C 25 LEU HD21 . 18374 1 213 . 1 1 25 25 LEU HD22 H 1 0.684 0.043 . 2 . . . C 25 LEU HD22 . 18374 1 214 . 1 1 25 25 LEU HD23 H 1 0.684 0.043 . 2 . . . C 25 LEU HD23 . 18374 1 215 . 1 1 25 25 LEU CA C 13 52.522 0.026 . 1 . . . C 25 LEU CA . 18374 1 216 . 1 1 25 25 LEU CB C 13 42.442 0.058 . 1 . . . C 25 LEU CB . 18374 1 217 . 1 1 25 25 LEU CG C 13 26.850 0.078 . 1 . . . C 25 LEU CG . 18374 1 218 . 1 1 25 25 LEU CD1 C 13 21.772 0.044 . 2 . . . C 25 LEU CD1 . 18374 1 219 . 1 1 25 25 LEU CD2 C 13 21.772 0.044 . 2 . . . C 25 LEU CD2 . 18374 1 220 . 1 1 25 25 LEU N N 15 123.908 0.000 . 1 . . . C 25 LEU N . 18374 1 221 . 1 1 26 26 ARG H H 1 7.877 0.000 . 1 . . . C 26 ARG H . 18374 1 222 . 1 1 26 26 ARG HA H 1 5.101 0.009 . 1 . . . C 26 ARG HA . 18374 1 223 . 1 1 26 26 ARG HB2 H 1 1.521 0.024 . 2 . . . C 26 ARG HB2 . 18374 1 224 . 1 1 26 26 ARG HB3 H 1 1.492 0.015 . 2 . . . C 26 ARG HB3 . 18374 1 225 . 1 1 26 26 ARG HG2 H 1 1.341 0.010 . 2 . . . C 26 ARG HG2 . 18374 1 226 . 1 1 26 26 ARG HG3 H 1 1.474 0.019 . 2 . . . C 26 ARG HG3 . 18374 1 227 . 1 1 26 26 ARG HD2 H 1 3.036 0.004 . 1 . . . C 26 ARG HD2 . 18374 1 228 . 1 1 26 26 ARG HD3 H 1 3.036 0.004 . 1 . . . C 26 ARG HD3 . 18374 1 229 . 1 1 26 26 ARG CA C 13 52.655 0.188 . 1 . . . C 26 ARG CA . 18374 1 230 . 1 1 26 26 ARG CB C 13 31.668 0.157 . 1 . . . C 26 ARG CB . 18374 1 231 . 1 1 26 26 ARG CG C 13 26.672 0.105 . 1 . . . C 26 ARG CG . 18374 1 232 . 1 1 26 26 ARG CD C 13 42.379 0.113 . 1 . . . C 26 ARG CD . 18374 1 233 . 1 1 26 26 ARG N N 15 116.626 0.001 . 1 . . . C 26 ARG N . 18374 1 234 . 1 1 27 27 CYS H H 1 9.182 0.002 . 1 . . . C 27 CYS H . 18374 1 235 . 1 1 27 27 CYS HA H 1 4.315 0.010 . 1 . . . C 27 CYS HA . 18374 1 236 . 1 1 27 27 CYS HB2 H 1 3.470 0.009 . 2 . . . C 27 CYS HB2 . 18374 1 237 . 1 1 27 27 CYS HB3 H 1 2.848 0.016 . 2 . . . C 27 CYS HB3 . 18374 1 238 . 1 1 27 27 CYS CA C 13 60.398 0.073 . 1 . . . C 27 CYS CA . 18374 1 239 . 1 1 27 27 CYS CB C 13 30.667 0.102 . 1 . . . C 27 CYS CB . 18374 1 240 . 1 1 27 27 CYS N N 15 126.328 0.000 . 1 . . . C 27 CYS N . 18374 1 241 . 1 1 28 28 THR H H 1 8.956 0.001 . 1 . . . C 28 THR H . 18374 1 242 . 1 1 28 28 THR HA H 1 4.166 0.028 . 1 . . . C 28 THR HA . 18374 1 243 . 1 1 28 28 THR HB H 1 4.418 0.002 . 1 . . . C 28 THR HB . 18374 1 244 . 1 1 28 28 THR HG21 H 1 1.524 0.008 . 1 . . . C 28 THR HG21 . 18374 1 245 . 1 1 28 28 THR HG22 H 1 1.524 0.008 . 1 . . . C 28 THR HG22 . 18374 1 246 . 1 1 28 28 THR HG23 H 1 1.524 0.008 . 1 . . . C 28 THR HG23 . 18374 1 247 . 1 1 28 28 THR CA C 13 64.686 0.133 . 1 . . . C 28 THR CA . 18374 1 248 . 1 1 28 28 THR CB C 13 69.846 0.229 . 1 . . . C 28 THR CB . 18374 1 249 . 1 1 28 28 THR CG2 C 13 22.446 0.046 . 1 . . . C 28 THR CG2 . 18374 1 250 . 1 1 28 28 THR N N 15 122.470 0.000 . 1 . . . C 28 THR N . 18374 1 251 . 1 1 29 29 HIS H H 1 9.464 0.000 . 1 . . . C 29 HIS H . 18374 1 252 . 1 1 29 29 HIS HA H 1 4.909 0.004 . 1 . . . C 29 HIS HA . 18374 1 253 . 1 1 29 29 HIS HB2 H 1 3.881 0.011 . 2 . . . C 29 HIS HB2 . 18374 1 254 . 1 1 29 29 HIS HB3 H 1 3.042 0.013 . 2 . . . C 29 HIS HB3 . 18374 1 255 . 1 1 29 29 HIS HD2 H 1 7.580 0.022 . 1 . . . C 29 HIS HD2 . 18374 1 256 . 1 1 29 29 HIS HE1 H 1 8.192 0.015 . 1 . . . C 29 HIS HE1 . 18374 1 257 . 1 1 29 29 HIS CA C 13 58.104 0.058 . 1 . . . C 29 HIS CA . 18374 1 258 . 1 1 29 29 HIS CB C 13 30.545 0.087 . 1 . . . C 29 HIS CB . 18374 1 259 . 1 1 29 29 HIS CD2 C 13 120.220 0.017 . 1 . . . C 29 HIS CD2 . 18374 1 260 . 1 1 29 29 HIS CE1 C 13 137.193 0.000 . 1 . . . C 29 HIS CE1 . 18374 1 261 . 1 1 29 29 HIS N N 15 123.908 0.000 . 1 . . . C 29 HIS N . 18374 1 262 . 1 1 30 30 CYS H H 1 8.710 0.001 . 1 . . . C 30 CYS H . 18374 1 263 . 1 1 30 30 CYS HA H 1 4.811 0.006 . 1 . . . C 30 CYS HA . 18374 1 264 . 1 1 30 30 CYS HB2 H 1 3.227 0.005 . 2 . . . C 30 CYS HB2 . 18374 1 265 . 1 1 30 30 CYS HB3 H 1 2.547 0.006 . 2 . . . C 30 CYS HB3 . 18374 1 266 . 1 1 30 30 CYS CA C 13 59.090 0.201 . 1 . . . C 30 CYS CA . 18374 1 267 . 1 1 30 30 CYS CB C 13 32.898 0.052 . 1 . . . C 30 CYS CB . 18374 1 268 . 1 1 30 30 CYS N N 15 119.946 0.000 . 1 . . . C 30 CYS N . 18374 1 269 . 1 1 31 31 ALA H H 1 7.626 0.001 . 1 . . . C 31 ALA H . 18374 1 270 . 1 1 31 31 ALA HA H 1 4.284 0.020 . 1 . . . C 31 ALA HA . 18374 1 271 . 1 1 31 31 ALA HB1 H 1 1.531 0.019 . 1 . . . C 31 ALA HB1 . 18374 1 272 . 1 1 31 31 ALA HB2 H 1 1.531 0.019 . 1 . . . C 31 ALA HB2 . 18374 1 273 . 1 1 31 31 ALA HB3 H 1 1.531 0.019 . 1 . . . C 31 ALA HB3 . 18374 1 274 . 1 1 31 31 ALA CA C 13 54.490 0.077 . 1 . . . C 31 ALA CA . 18374 1 275 . 1 1 31 31 ALA CB C 13 17.418 0.040 . 1 . . . C 31 ALA CB . 18374 1 276 . 1 1 31 31 ALA N N 15 120.477 0.000 . 1 . . . C 31 ALA N . 18374 1 277 . 1 1 32 32 ALA H H 1 9.152 0.000 . 1 . . . C 32 ALA H . 18374 1 278 . 1 1 32 32 ALA HA H 1 4.246 0.020 . 1 . . . C 32 ALA HA . 18374 1 279 . 1 1 32 32 ALA HB1 H 1 1.495 0.006 . 1 . . . C 32 ALA HB1 . 18374 1 280 . 1 1 32 32 ALA HB2 H 1 1.495 0.006 . 1 . . . C 32 ALA HB2 . 18374 1 281 . 1 1 32 32 ALA HB3 H 1 1.495 0.006 . 1 . . . C 32 ALA HB3 . 18374 1 282 . 1 1 32 32 ALA CA C 13 53.840 0.114 . 1 . . . C 32 ALA CA . 18374 1 283 . 1 1 32 32 ALA CB C 13 20.334 0.044 . 1 . . . C 32 ALA CB . 18374 1 284 . 1 1 32 32 ALA N N 15 125.524 0.000 . 1 . . . C 32 ALA N . 18374 1 285 . 1 1 33 33 ALA H H 1 8.490 0.001 . 1 . . . C 33 ALA H . 18374 1 286 . 1 1 33 33 ALA HA H 1 5.410 0.005 . 1 . . . C 33 ALA HA . 18374 1 287 . 1 1 33 33 ALA HB1 H 1 1.020 0.015 . 1 . . . C 33 ALA HB1 . 18374 1 288 . 1 1 33 33 ALA HB2 H 1 1.020 0.015 . 1 . . . C 33 ALA HB2 . 18374 1 289 . 1 1 33 33 ALA HB3 H 1 1.020 0.015 . 1 . . . C 33 ALA HB3 . 18374 1 290 . 1 1 33 33 ALA CA C 13 49.806 0.084 . 1 . . . C 33 ALA CA . 18374 1 291 . 1 1 33 33 ALA CB C 13 19.628 0.036 . 1 . . . C 33 ALA CB . 18374 1 292 . 1 1 33 33 ALA N N 15 123.257 0.009 . 1 . . . C 33 ALA N . 18374 1 293 . 1 1 34 34 PHE H H 1 8.948 0.000 . 1 . . . C 34 PHE H . 18374 1 294 . 1 1 34 34 PHE HA H 1 5.074 0.011 . 1 . . . C 34 PHE HA . 18374 1 295 . 1 1 34 34 PHE HB2 H 1 1.829 0.008 . 2 . . . C 34 PHE HB2 . 18374 1 296 . 1 1 34 34 PHE HB3 H 1 2.678 0.014 . 2 . . . C 34 PHE HB3 . 18374 1 297 . 1 1 34 34 PHE HD1 H 1 6.728 0.014 . 3 . . . C 34 PHE HD1 . 18374 1 298 . 1 1 34 34 PHE HD2 H 1 6.728 0.014 . 3 . . . C 34 PHE HD2 . 18374 1 299 . 1 1 34 34 PHE HE1 H 1 6.990 0.006 . 3 . . . C 34 PHE HE1 . 18374 1 300 . 1 1 34 34 PHE HE2 H 1 6.990 0.006 . 3 . . . C 34 PHE HE2 . 18374 1 301 . 1 1 34 34 PHE HZ H 1 6.991 0.008 . 1 . . . C 34 PHE HZ . 18374 1 302 . 1 1 34 34 PHE CA C 13 55.762 0.153 . 1 . . . C 34 PHE CA . 18374 1 303 . 1 1 34 34 PHE CB C 13 39.222 0.083 . 1 . . . C 34 PHE CB . 18374 1 304 . 1 1 34 34 PHE CD1 C 13 132.320 0.078 . 3 . . . C 34 PHE CD1 . 18374 1 305 . 1 1 34 34 PHE CD2 C 13 132.320 0.078 . 3 . . . C 34 PHE CD2 . 18374 1 306 . 1 1 34 34 PHE CE1 C 13 129.460 0.167 . 3 . . . C 34 PHE CE1 . 18374 1 307 . 1 1 34 34 PHE CE2 C 13 129.460 0.167 . 3 . . . C 34 PHE CE2 . 18374 1 308 . 1 1 34 34 PHE CZ C 13 129.460 0.185 . 1 . . . C 34 PHE CZ . 18374 1 309 . 1 1 34 34 PHE N N 15 118.220 0.000 . 1 . . . C 34 PHE N . 18374 1 310 . 1 1 35 35 HIS H H 1 7.932 0.002 . 1 . . . C 35 HIS H . 18374 1 311 . 1 1 35 35 HIS HA H 1 4.886 0.031 . 1 . . . C 35 HIS HA . 18374 1 312 . 1 1 35 35 HIS HB2 H 1 3.929 0.020 . 2 . . . C 35 HIS HB2 . 18374 1 313 . 1 1 35 35 HIS HB3 H 1 3.428 0.032 . 2 . . . C 35 HIS HB3 . 18374 1 314 . 1 1 35 35 HIS HD2 H 1 7.239 0.009 . 1 . . . C 35 HIS HD2 . 18374 1 315 . 1 1 35 35 HIS HE1 H 1 7.587 0.004 . 1 . . . C 35 HIS HE1 . 18374 1 316 . 1 1 35 35 HIS HE2 H 1 11.564 0.000 . 1 . . . C 35 HIS HE2 . 18374 1 317 . 1 1 35 35 HIS CA C 13 56.138 0.063 . 1 . . . C 35 HIS CA . 18374 1 318 . 1 1 35 35 HIS CB C 13 32.023 0.044 . 1 . . . C 35 HIS CB . 18374 1 319 . 1 1 35 35 HIS CD2 C 13 118.386 0.085 . 1 . . . C 35 HIS CD2 . 18374 1 320 . 1 1 35 35 HIS CE1 C 13 138.793 0.003 . 1 . . . C 35 HIS CE1 . 18374 1 321 . 1 1 35 35 HIS N N 15 116.759 0.000 . 1 . . . C 35 HIS N . 18374 1 322 . 1 1 35 35 HIS NE2 N 15 105.359 0.000 . 1 . . . C 35 HIS NE2 . 18374 1 323 . 1 1 36 36 TRP H H 1 9.421 0.001 . 1 . . . C 36 TRP H . 18374 1 324 . 1 1 36 36 TRP HA H 1 4.438 0.013 . 1 . . . C 36 TRP HA . 18374 1 325 . 1 1 36 36 TRP HB2 H 1 3.390 0.023 . 2 . . . C 36 TRP HB2 . 18374 1 326 . 1 1 36 36 TRP HB3 H 1 3.405 0.013 . 2 . . . C 36 TRP HB3 . 18374 1 327 . 1 1 36 36 TRP HD1 H 1 7.195 0.012 . 1 . . . C 36 TRP HD1 . 18374 1 328 . 1 1 36 36 TRP HE1 H 1 9.873 0.000 . 1 . . . C 36 TRP HE1 . 18374 1 329 . 1 1 36 36 TRP HE3 H 1 7.517 0.007 . 1 . . . C 36 TRP HE3 . 18374 1 330 . 1 1 36 36 TRP HZ2 H 1 6.874 0.023 . 1 . . . C 36 TRP HZ2 . 18374 1 331 . 1 1 36 36 TRP HZ3 H 1 7.168 0.049 . 1 . . . C 36 TRP HZ3 . 18374 1 332 . 1 1 36 36 TRP HH2 H 1 6.786 0.012 . 1 . . . C 36 TRP HH2 . 18374 1 333 . 1 1 36 36 TRP CA C 13 62.373 0.083 . 1 . . . C 36 TRP CA . 18374 1 334 . 1 1 36 36 TRP CB C 13 29.324 0.038 . 1 . . . C 36 TRP CB . 18374 1 335 . 1 1 36 36 TRP CD1 C 13 126.371 0.039 . 1 . . . C 36 TRP CD1 . 18374 1 336 . 1 1 36 36 TRP CE3 C 13 119.203 0.031 . 1 . . . C 36 TRP CE3 . 18374 1 337 . 1 1 36 36 TRP CZ2 C 13 114.857 0.000 . 1 . . . C 36 TRP CZ2 . 18374 1 338 . 1 1 36 36 TRP CZ3 C 13 122.931 0.074 . 1 . . . C 36 TRP CZ3 . 18374 1 339 . 1 1 36 36 TRP CH2 C 13 124.997 0.000 . 1 . . . C 36 TRP CH2 . 18374 1 340 . 1 1 36 36 TRP N N 15 127.649 0.000 . 1 . . . C 36 TRP N . 18374 1 341 . 1 1 36 36 TRP NE1 N 15 128.950 0.000 . 1 . . . C 36 TRP NE1 . 18374 1 342 . 1 1 37 37 ARG H H 1 9.075 0.001 . 1 . . . C 37 ARG H . 18374 1 343 . 1 1 37 37 ARG HA H 1 4.404 0.005 . 1 . . . C 37 ARG HA . 18374 1 344 . 1 1 37 37 ARG HB2 H 1 1.954 0.032 . 2 . . . C 37 ARG HB2 . 18374 1 345 . 1 1 37 37 ARG HB3 H 1 1.971 0.029 . 2 . . . C 37 ARG HB3 . 18374 1 346 . 1 1 37 37 ARG HG2 H 1 1.835 0.069 . 2 . . . C 37 ARG HG2 . 18374 1 347 . 1 1 37 37 ARG HG3 H 1 1.908 0.033 . 2 . . . C 37 ARG HG3 . 18374 1 348 . 1 1 37 37 ARG HD2 H 1 3.264 0.011 . 2 . . . C 37 ARG HD2 . 18374 1 349 . 1 1 37 37 ARG HD3 H 1 3.264 0.011 . 2 . . . C 37 ARG HD3 . 18374 1 350 . 1 1 37 37 ARG CA C 13 57.473 0.197 . 1 . . . C 37 ARG CA . 18374 1 351 . 1 1 37 37 ARG CB C 13 29.167 0.140 . 1 . . . C 37 ARG CB . 18374 1 352 . 1 1 37 37 ARG CG C 13 27.649 0.088 . 1 . . . C 37 ARG CG . 18374 1 353 . 1 1 37 37 ARG CD C 13 42.952 0.111 . 1 . . . C 37 ARG CD . 18374 1 354 . 1 1 37 37 ARG N N 15 113.040 0.000 . 1 . . . C 37 ARG N . 18374 1 355 . 1 1 38 38 CYS H H 1 7.169 0.001 . 1 . . . C 38 CYS H . 18374 1 356 . 1 1 38 38 CYS HA H 1 4.218 0.007 . 1 . . . C 38 CYS HA . 18374 1 357 . 1 1 38 38 CYS HB2 H 1 3.242 0.012 . 2 . . . C 38 CYS HB2 . 18374 1 358 . 1 1 38 38 CYS HB3 H 1 2.970 0.010 . 2 . . . C 38 CYS HB3 . 18374 1 359 . 1 1 38 38 CYS CA C 13 62.459 0.149 . 1 . . . C 38 CYS CA . 18374 1 360 . 1 1 38 38 CYS CB C 13 29.676 0.049 . 1 . . . C 38 CYS CB . 18374 1 361 . 1 1 38 38 CYS N N 15 116.493 0.000 . 1 . . . C 38 CYS N . 18374 1 362 . 1 1 39 39 HIS H H 1 7.562 0.002 . 1 . . . C 39 HIS H . 18374 1 363 . 1 1 39 39 HIS HA H 1 4.223 0.004 . 1 . . . C 39 HIS HA . 18374 1 364 . 1 1 39 39 HIS HB2 H 1 2.634 0.021 . 2 . . . C 39 HIS HB2 . 18374 1 365 . 1 1 39 39 HIS HB3 H 1 1.894 0.017 . 2 . . . C 39 HIS HB3 . 18374 1 366 . 1 1 39 39 HIS HD2 H 1 6.682 0.024 . 1 . . . C 39 HIS HD2 . 18374 1 367 . 1 1 39 39 HIS HE1 H 1 7.531 0.011 . 1 . . . C 39 HIS HE1 . 18374 1 368 . 1 1 39 39 HIS CA C 13 58.476 0.103 . 1 . . . C 39 HIS CA . 18374 1 369 . 1 1 39 39 HIS CB C 13 35.340 0.057 . 1 . . . C 39 HIS CB . 18374 1 370 . 1 1 39 39 HIS CD2 C 13 113.363 0.000 . 1 . . . C 39 HIS CD2 . 18374 1 371 . 1 1 39 39 HIS CE1 C 13 137.445 0.044 . 1 . . . C 39 HIS CE1 . 18374 1 372 . 1 1 39 39 HIS N N 15 118.220 0.000 . 1 . . . C 39 HIS N . 18374 1 373 . 1 1 40 40 PHE H H 1 8.282 0.000 . 1 . . . C 40 PHE H . 18374 1 374 . 1 1 40 40 PHE HA H 1 4.783 0.014 . 1 . . . C 40 PHE HA . 18374 1 375 . 1 1 40 40 PHE HB2 H 1 1.632 0.009 . 2 . . . C 40 PHE HB2 . 18374 1 376 . 1 1 40 40 PHE HB3 H 1 2.625 0.009 . 2 . . . C 40 PHE HB3 . 18374 1 377 . 1 1 40 40 PHE HD1 H 1 6.432 0.012 . 3 . . . C 40 PHE HD1 . 18374 1 378 . 1 1 40 40 PHE HD2 H 1 6.432 0.012 . 3 . . . C 40 PHE HD2 . 18374 1 379 . 1 1 40 40 PHE HE1 H 1 7.066 0.017 . 3 . . . C 40 PHE HE1 . 18374 1 380 . 1 1 40 40 PHE HE2 H 1 7.066 0.017 . 3 . . . C 40 PHE HE2 . 18374 1 381 . 1 1 40 40 PHE HZ H 1 6.820 0.020 . 1 . . . C 40 PHE HZ . 18374 1 382 . 1 1 40 40 PHE CA C 13 52.659 0.000 . 1 . . . C 40 PHE CA . 18374 1 383 . 1 1 40 40 PHE CB C 13 38.807 0.020 . 1 . . . C 40 PHE CB . 18374 1 384 . 1 1 40 40 PHE CD1 C 13 132.013 0.000 . 3 . . . C 40 PHE CD1 . 18374 1 385 . 1 1 40 40 PHE CD2 C 13 132.013 0.000 . 3 . . . C 40 PHE CD2 . 18374 1 386 . 1 1 40 40 PHE CE1 C 13 130.516 0.000 . 3 . . . C 40 PHE CE1 . 18374 1 387 . 1 1 40 40 PHE CE2 C 13 130.516 0.000 . 3 . . . C 40 PHE CE2 . 18374 1 388 . 1 1 40 40 PHE CZ C 13 128.503 0.072 . 1 . . . C 40 PHE CZ . 18374 1 389 . 1 1 40 40 PHE N N 15 117.157 0.000 . 1 . . . C 40 PHE N . 18374 1 390 . 1 1 41 41 PRO HA H 1 4.487 0.020 . 1 . . . C 41 PRO HA . 18374 1 391 . 1 1 41 41 PRO HB2 H 1 1.970 0.005 . 2 . . . C 41 PRO HB2 . 18374 1 392 . 1 1 41 41 PRO HB3 H 1 2.353 0.004 . 2 . . . C 41 PRO HB3 . 18374 1 393 . 1 1 41 41 PRO HG2 H 1 1.961 0.010 . 2 . . . C 41 PRO HG2 . 18374 1 394 . 1 1 41 41 PRO HG3 H 1 1.962 0.010 . 2 . . . C 41 PRO HG3 . 18374 1 395 . 1 1 41 41 PRO HD2 H 1 3.623 0.035 . 2 . . . C 41 PRO HD2 . 18374 1 396 . 1 1 41 41 PRO HD3 H 1 3.494 0.031 . 2 . . . C 41 PRO HD3 . 18374 1 397 . 1 1 41 41 PRO CA C 13 63.219 0.121 . 1 . . . C 41 PRO CA . 18374 1 398 . 1 1 41 41 PRO CB C 13 32.215 0.067 . 1 . . . C 41 PRO CB . 18374 1 399 . 1 1 41 41 PRO CG C 13 27.100 0.078 . 1 . . . C 41 PRO CG . 18374 1 400 . 1 1 41 41 PRO CD C 13 50.446 0.118 . 1 . . . C 41 PRO CD . 18374 1 401 . 1 1 42 42 ALA H H 1 8.635 0.001 . 1 . . . C 42 ALA H . 18374 1 402 . 1 1 42 42 ALA HA H 1 4.358 0.008 . 1 . . . C 42 ALA HA . 18374 1 403 . 1 1 42 42 ALA HB1 H 1 1.416 0.007 . 1 . . . C 42 ALA HB1 . 18374 1 404 . 1 1 42 42 ALA HB2 H 1 1.416 0.007 . 1 . . . C 42 ALA HB2 . 18374 1 405 . 1 1 42 42 ALA HB3 H 1 1.416 0.007 . 1 . . . C 42 ALA HB3 . 18374 1 406 . 1 1 42 42 ALA CA C 13 53.013 0.019 . 1 . . . C 42 ALA CA . 18374 1 407 . 1 1 42 42 ALA CB C 13 18.641 0.059 . 1 . . . C 42 ALA CB . 18374 1 408 . 1 1 42 42 ALA N N 15 123.001 0.000 . 1 . . . C 42 ALA N . 18374 1 409 . 1 1 43 43 GLY H H 1 8.529 0.000 . 1 . . . C 43 GLY H . 18374 1 410 . 1 1 43 43 GLY HA2 H 1 3.929 0.000 . 2 . . . C 43 GLY HA2 . 18374 1 411 . 1 1 43 43 GLY HA3 H 1 4.237 0.000 . 2 . . . C 43 GLY HA3 . 18374 1 412 . 1 1 43 43 GLY CA C 13 45.466 0.000 . 1 . . . C 43 GLY CA . 18374 1 413 . 1 1 43 43 GLY N N 15 108.291 0.000 . 1 . . . C 43 GLY N . 18374 1 414 . 1 1 44 44 THR H H 1 7.971 0.000 . 1 . . . C 44 THR H . 18374 1 415 . 1 1 44 44 THR HA H 1 4.424 0.007 . 1 . . . C 44 THR HA . 18374 1 416 . 1 1 44 44 THR HB H 1 4.425 0.004 . 1 . . . C 44 THR HB . 18374 1 417 . 1 1 44 44 THR HG21 H 1 1.248 0.012 . 1 . . . C 44 THR HG21 . 18374 1 418 . 1 1 44 44 THR HG22 H 1 1.248 0.012 . 1 . . . C 44 THR HG22 . 18374 1 419 . 1 1 44 44 THR HG23 H 1 1.248 0.012 . 1 . . . C 44 THR HG23 . 18374 1 420 . 1 1 44 44 THR CA C 13 62.074 0.120 . 1 . . . C 44 THR CA . 18374 1 421 . 1 1 44 44 THR CB C 13 70.259 0.099 . 1 . . . C 44 THR CB . 18374 1 422 . 1 1 44 44 THR CG2 C 13 21.640 0.062 . 1 . . . C 44 THR CG2 . 18374 1 423 . 1 1 44 44 THR N N 15 113.961 0.000 . 1 . . . C 44 THR N . 18374 1 424 . 1 1 45 45 SER H H 1 8.644 0.000 . 1 . . . C 45 SER H . 18374 1 425 . 1 1 45 45 SER HA H 1 4.280 0.011 . 1 . . . C 45 SER HA . 18374 1 426 . 1 1 45 45 SER HB2 H 1 3.671 0.005 . 2 . . . C 45 SER HB2 . 18374 1 427 . 1 1 45 45 SER HB3 H 1 3.655 0.021 . 2 . . . C 45 SER HB3 . 18374 1 428 . 1 1 45 45 SER CA C 13 58.274 0.213 . 1 . . . C 45 SER CA . 18374 1 429 . 1 1 45 45 SER CB C 13 63.906 0.110 . 1 . . . C 45 SER CB . 18374 1 430 . 1 1 45 45 SER N N 15 120.467 0.007 . 1 . . . C 45 SER N . 18374 1 431 . 1 1 46 46 ARG H H 1 8.197 0.000 . 1 . . . C 46 ARG H . 18374 1 432 . 1 1 46 46 ARG HA H 1 3.920 0.012 . 1 . . . C 46 ARG HA . 18374 1 433 . 1 1 46 46 ARG HB2 H 1 1.079 0.028 . 2 . . . C 46 ARG HB2 . 18374 1 434 . 1 1 46 46 ARG HB3 H 1 1.275 0.004 . 2 . . . C 46 ARG HB3 . 18374 1 435 . 1 1 46 46 ARG HG2 H 1 0.989 0.017 . 1 . . . C 46 ARG HG2 . 18374 1 436 . 1 1 46 46 ARG HG3 H 1 0.989 0.017 . 1 . . . C 46 ARG HG3 . 18374 1 437 . 1 1 46 46 ARG HD2 H 1 2.719 0.002 . 1 . . . C 46 ARG HD2 . 18374 1 438 . 1 1 46 46 ARG HD3 H 1 2.719 0.002 . 1 . . . C 46 ARG HD3 . 18374 1 439 . 1 1 46 46 ARG CA C 13 53.152 0.018 . 1 . . . C 46 ARG CA . 18374 1 440 . 1 1 46 46 ARG CB C 13 29.902 0.178 . 1 . . . C 46 ARG CB . 18374 1 441 . 1 1 46 46 ARG CG C 13 25.635 0.044 . 1 . . . C 46 ARG CG . 18374 1 442 . 1 1 46 46 ARG CD C 13 43.832 0.000 . 1 . . . C 46 ARG CD . 18374 1 443 . 1 1 46 46 ARG N N 15 124.196 0.000 . 1 . . . C 46 ARG N . 18374 1 444 . 1 1 47 47 PRO HA H 1 4.298 0.009 . 1 . . . C 47 PRO HA . 18374 1 445 . 1 1 47 47 PRO HB2 H 1 1.943 0.014 . 2 . . . C 47 PRO HB2 . 18374 1 446 . 1 1 47 47 PRO HB3 H 1 2.115 0.008 . 2 . . . C 47 PRO HB3 . 18374 1 447 . 1 1 47 47 PRO HG2 H 1 1.904 0.018 . 2 . . . C 47 PRO HG2 . 18374 1 448 . 1 1 47 47 PRO HG3 H 1 1.904 0.018 . 2 . . . C 47 PRO HG3 . 18374 1 449 . 1 1 47 47 PRO HD2 H 1 3.557 0.007 . 2 . . . C 47 PRO HD2 . 18374 1 450 . 1 1 47 47 PRO HD3 H 1 3.326 0.006 . 2 . . . C 47 PRO HD3 . 18374 1 451 . 1 1 47 47 PRO CA C 13 62.818 0.236 . 1 . . . C 47 PRO CA . 18374 1 452 . 1 1 47 47 PRO CB C 13 32.186 0.061 . 1 . . . C 47 PRO CB . 18374 1 453 . 1 1 47 47 PRO CG C 13 26.925 0.070 . 1 . . . C 47 PRO CG . 18374 1 454 . 1 1 47 47 PRO CD C 13 50.736 0.087 . 1 . . . C 47 PRO CD . 18374 1 455 . 1 1 48 48 GLY H H 1 8.492 0.000 . 1 . . . C 48 GLY H . 18374 1 456 . 1 1 48 48 GLY HA2 H 1 3.888 0.000 . 1 . . . C 48 GLY HA2 . 18374 1 457 . 1 1 48 48 GLY HA3 H 1 3.888 0.000 . 1 . . . C 48 GLY HA3 . 18374 1 458 . 1 1 48 48 GLY CA C 13 45.679 0.000 . 1 . . . C 48 GLY CA . 18374 1 459 . 1 1 48 48 GLY N N 15 108.071 0.000 . 1 . . . C 48 GLY N . 18374 1 460 . 1 1 49 49 THR H H 1 7.669 0.000 . 1 . . . C 49 THR H . 18374 1 461 . 1 1 49 49 THR HA H 1 4.377 0.003 . 1 . . . C 49 THR HA . 18374 1 462 . 1 1 49 49 THR HB H 1 4.205 0.009 . 1 . . . C 49 THR HB . 18374 1 463 . 1 1 49 49 THR HG21 H 1 1.103 0.017 . 1 . . . C 49 THR HG21 . 18374 1 464 . 1 1 49 49 THR HG22 H 1 1.103 0.017 . 1 . . . C 49 THR HG22 . 18374 1 465 . 1 1 49 49 THR HG23 H 1 1.103 0.017 . 1 . . . C 49 THR HG23 . 18374 1 466 . 1 1 49 49 THR CA C 13 60.690 0.072 . 1 . . . C 49 THR CA . 18374 1 467 . 1 1 49 49 THR CB C 13 70.332 0.088 . 1 . . . C 49 THR CB . 18374 1 468 . 1 1 49 49 THR CG2 C 13 21.013 0.141 . 1 . . . C 49 THR CG2 . 18374 1 469 . 1 1 49 49 THR N N 15 111.151 0.000 . 1 . . . C 49 THR N . 18374 1 470 . 1 1 50 50 GLY H H 1 8.459 0.001 . 1 . . . C 50 GLY H . 18374 1 471 . 1 1 50 50 GLY HA2 H 1 3.892 0.011 . 2 . . . C 50 GLY HA2 . 18374 1 472 . 1 1 50 50 GLY HA3 H 1 3.896 0.017 . 2 . . . C 50 GLY HA3 . 18374 1 473 . 1 1 50 50 GLY CA C 13 46.181 0.107 . 1 . . . C 50 GLY CA . 18374 1 474 . 1 1 50 50 GLY N N 15 110.491 0.000 . 1 . . . C 50 GLY N . 18374 1 475 . 1 1 51 51 LEU H H 1 8.248 0.000 . 1 . . . C 51 LEU H . 18374 1 476 . 1 1 51 51 LEU HA H 1 4.282 0.013 . 1 . . . C 51 LEU HA . 18374 1 477 . 1 1 51 51 LEU HB2 H 1 1.784 0.007 . 2 . . . C 51 LEU HB2 . 18374 1 478 . 1 1 51 51 LEU HB3 H 1 1.817 0.029 . 2 . . . C 51 LEU HB3 . 18374 1 479 . 1 1 51 51 LEU HG H 1 1.749 0.020 . 1 . . . C 51 LEU HG . 18374 1 480 . 1 1 51 51 LEU HD11 H 1 0.953 0.014 . 2 . . . C 51 LEU HD11 . 18374 1 481 . 1 1 51 51 LEU HD12 H 1 0.953 0.014 . 2 . . . C 51 LEU HD12 . 18374 1 482 . 1 1 51 51 LEU HD13 H 1 0.953 0.014 . 2 . . . C 51 LEU HD13 . 18374 1 483 . 1 1 51 51 LEU HD21 H 1 1.024 0.029 . 2 . . . C 51 LEU HD21 . 18374 1 484 . 1 1 51 51 LEU HD22 H 1 1.024 0.029 . 2 . . . C 51 LEU HD22 . 18374 1 485 . 1 1 51 51 LEU HD23 H 1 1.024 0.029 . 2 . . . C 51 LEU HD23 . 18374 1 486 . 1 1 51 51 LEU CA C 13 56.368 0.069 . 1 . . . C 51 LEU CA . 18374 1 487 . 1 1 51 51 LEU CB C 13 42.819 0.082 . 1 . . . C 51 LEU CB . 18374 1 488 . 1 1 51 51 LEU CG C 13 27.318 0.051 . 1 . . . C 51 LEU CG . 18374 1 489 . 1 1 51 51 LEU CD1 C 13 25.580 0.221 . 2 . . . C 51 LEU CD1 . 18374 1 490 . 1 1 51 51 LEU CD2 C 13 25.899 0.067 . 2 . . . C 51 LEU CD2 . 18374 1 491 . 1 1 51 51 LEU N N 15 121.407 0.000 . 1 . . . C 51 LEU N . 18374 1 492 . 1 1 52 52 ARG H H 1 8.639 0.000 . 1 . . . C 52 ARG H . 18374 1 493 . 1 1 52 52 ARG HA H 1 5.847 0.005 . 1 . . . C 52 ARG HA . 18374 1 494 . 1 1 52 52 ARG HB2 H 1 1.737 0.006 . 2 . . . C 52 ARG HB2 . 18374 1 495 . 1 1 52 52 ARG HB3 H 1 1.737 0.006 . 2 . . . C 52 ARG HB3 . 18374 1 496 . 1 1 52 52 ARG HG2 H 1 1.488 0.017 . 2 . . . C 52 ARG HG2 . 18374 1 497 . 1 1 52 52 ARG HG3 H 1 1.744 0.011 . 2 . . . C 52 ARG HG3 . 18374 1 498 . 1 1 52 52 ARG HD2 H 1 2.979 0.007 . 2 . . . C 52 ARG HD2 . 18374 1 499 . 1 1 52 52 ARG HD3 H 1 2.979 0.007 . 2 . . . C 52 ARG HD3 . 18374 1 500 . 1 1 52 52 ARG CA C 13 54.131 0.028 . 1 . . . C 52 ARG CA . 18374 1 501 . 1 1 52 52 ARG CB C 13 34.985 0.106 . 1 . . . C 52 ARG CB . 18374 1 502 . 1 1 52 52 ARG CG C 13 28.125 0.088 . 1 . . . C 52 ARG CG . 18374 1 503 . 1 1 52 52 ARG CD C 13 43.540 0.079 . 1 . . . C 52 ARG CD . 18374 1 504 . 1 1 52 52 ARG N N 15 124.997 0.007 . 1 . . . C 52 ARG N . 18374 1 505 . 1 1 53 53 CYS H H 1 8.933 0.001 . 1 . . . C 53 CYS H . 18374 1 506 . 1 1 53 53 CYS HA H 1 3.493 0.010 . 1 . . . C 53 CYS HA . 18374 1 507 . 1 1 53 53 CYS HB2 H 1 2.927 0.008 . 2 . . . C 53 CYS HB2 . 18374 1 508 . 1 1 53 53 CYS HB3 H 1 2.016 0.007 . 2 . . . C 53 CYS HB3 . 18374 1 509 . 1 1 53 53 CYS CA C 13 57.204 0.061 . 1 . . . C 53 CYS CA . 18374 1 510 . 1 1 53 53 CYS CB C 13 30.779 0.104 . 1 . . . C 53 CYS CB . 18374 1 511 . 1 1 53 53 CYS N N 15 120.743 0.000 . 1 . . . C 53 CYS N . 18374 1 512 . 1 1 54 54 ARG H H 1 10.380 0.000 . 1 . . . C 54 ARG H . 18374 1 513 . 1 1 54 54 ARG HA H 1 3.810 0.006 . 1 . . . C 54 ARG HA . 18374 1 514 . 1 1 54 54 ARG HB2 H 1 1.133 0.055 . 2 . . . C 54 ARG HB2 . 18374 1 515 . 1 1 54 54 ARG HB3 H 1 1.282 0.039 . 2 . . . C 54 ARG HB3 . 18374 1 516 . 1 1 54 54 ARG HG2 H 1 1.183 0.025 . 2 . . . C 54 ARG HG2 . 18374 1 517 . 1 1 54 54 ARG HG3 H 1 1.168 0.017 . 2 . . . C 54 ARG HG3 . 18374 1 518 . 1 1 54 54 ARG HD2 H 1 2.465 0.016 . 2 . . . C 54 ARG HD2 . 18374 1 519 . 1 1 54 54 ARG HD3 H 1 2.775 0.015 . 2 . . . C 54 ARG HD3 . 18374 1 520 . 1 1 54 54 ARG CA C 13 59.387 0.145 . 1 . . . C 54 ARG CA . 18374 1 521 . 1 1 54 54 ARG CB C 13 28.883 0.190 . 1 . . . C 54 ARG CB . 18374 1 522 . 1 1 54 54 ARG CG C 13 26.060 0.128 . 1 . . . C 54 ARG CG . 18374 1 523 . 1 1 54 54 ARG CD C 13 43.319 0.036 . 1 . . . C 54 ARG CD . 18374 1 524 . 1 1 54 54 ARG N N 15 121.407 0.000 . 1 . . . C 54 ARG N . 18374 1 525 . 1 1 55 55 SER H H 1 8.228 0.003 . 1 . . . C 55 SER H . 18374 1 526 . 1 1 55 55 SER HA H 1 4.258 0.003 . 1 . . . C 55 SER HA . 18374 1 527 . 1 1 55 55 SER HB2 H 1 3.896 0.016 . 1 . . . C 55 SER HB2 . 18374 1 528 . 1 1 55 55 SER HB3 H 1 3.896 0.016 . 1 . . . C 55 SER HB3 . 18374 1 529 . 1 1 55 55 SER CA C 13 61.216 0.029 . 1 . . . C 55 SER CA . 18374 1 530 . 1 1 55 55 SER CB C 13 62.830 0.129 . 1 . . . C 55 SER CB . 18374 1 531 . 1 1 55 55 SER N N 15 117.300 0.010 . 1 . . . C 55 SER N . 18374 1 532 . 1 1 56 56 CYS H H 1 7.999 0.000 . 1 . . . C 56 CYS H . 18374 1 533 . 1 1 56 56 CYS HA H 1 4.186 0.009 . 1 . . . C 56 CYS HA . 18374 1 534 . 1 1 56 56 CYS HB2 H 1 2.959 0.018 . 2 . . . C 56 CYS HB2 . 18374 1 535 . 1 1 56 56 CYS HB3 H 1 2.753 0.008 . 2 . . . C 56 CYS HB3 . 18374 1 536 . 1 1 56 56 CYS CA C 13 61.242 0.033 . 1 . . . C 56 CYS CA . 18374 1 537 . 1 1 56 56 CYS CB C 13 29.916 0.107 . 1 . . . C 56 CYS CB . 18374 1 538 . 1 1 56 56 CYS N N 15 122.602 0.000 . 1 . . . C 56 CYS N . 18374 1 539 . 1 1 57 57 SER H H 1 7.938 0.000 . 1 . . . C 57 SER H . 18374 1 540 . 1 1 57 57 SER HA H 1 4.266 0.019 . 1 . . . C 57 SER HA . 18374 1 541 . 1 1 57 57 SER HB2 H 1 3.988 0.011 . 2 . . . C 57 SER HB2 . 18374 1 542 . 1 1 57 57 SER HB3 H 1 3.987 0.011 . 2 . . . C 57 SER HB3 . 18374 1 543 . 1 1 57 57 SER CA C 13 59.992 0.256 . 1 . . . C 57 SER CA . 18374 1 544 . 1 1 57 57 SER CB C 13 63.492 0.179 . 1 . . . C 57 SER CB . 18374 1 545 . 1 1 57 57 SER N N 15 115.430 0.000 . 1 . . . C 57 SER N . 18374 1 546 . 1 1 58 58 GLY H H 1 8.013 0.000 . 1 . . . C 58 GLY H . 18374 1 547 . 1 1 58 58 GLY HA2 H 1 3.888 0.015 . 2 . . . C 58 GLY HA2 . 18374 1 548 . 1 1 58 58 GLY HA3 H 1 3.958 0.000 . 2 . . . C 58 GLY HA3 . 18374 1 549 . 1 1 58 58 GLY CA C 13 45.426 0.000 . 1 . . . C 58 GLY CA . 18374 1 550 . 1 1 58 58 GLY N N 15 109.391 0.000 . 1 . . . C 58 GLY N . 18374 1 551 . 1 1 59 59 ASP H H 1 8.130 0.000 . 1 . . . C 59 ASP H . 18374 1 552 . 1 1 59 59 ASP HA H 1 4.591 0.003 . 1 . . . C 59 ASP HA . 18374 1 553 . 1 1 59 59 ASP HB2 H 1 2.530 0.040 . 2 . . . C 59 ASP HB2 . 18374 1 554 . 1 1 59 59 ASP HB3 H 1 2.632 0.020 . 2 . . . C 59 ASP HB3 . 18374 1 555 . 1 1 59 59 ASP CA C 13 54.292 0.078 . 1 . . . C 59 ASP CA . 18374 1 556 . 1 1 59 59 ASP CB C 13 41.083 0.033 . 1 . . . C 59 ASP CB . 18374 1 557 . 1 1 59 59 ASP N N 15 120.345 0.000 . 1 . . . C 59 ASP N . 18374 1 558 . 1 1 60 60 VAL H H 1 8.072 0.001 . 1 . . . C 60 VAL H . 18374 1 559 . 1 1 60 60 VAL HA H 1 4.158 0.007 . 1 . . . C 60 VAL HA . 18374 1 560 . 1 1 60 60 VAL HB H 1 2.062 0.004 . 1 . . . C 60 VAL HB . 18374 1 561 . 1 1 60 60 VAL HG11 H 1 0.857 0.010 . 2 . . . C 60 VAL HG11 . 18374 1 562 . 1 1 60 60 VAL HG12 H 1 0.857 0.010 . 2 . . . C 60 VAL HG12 . 18374 1 563 . 1 1 60 60 VAL HG13 H 1 0.857 0.010 . 2 . . . C 60 VAL HG13 . 18374 1 564 . 1 1 60 60 VAL HG21 H 1 0.854 0.014 . 2 . . . C 60 VAL HG21 . 18374 1 565 . 1 1 60 60 VAL HG22 H 1 0.854 0.014 . 2 . . . C 60 VAL HG22 . 18374 1 566 . 1 1 60 60 VAL HG23 H 1 0.854 0.014 . 2 . . . C 60 VAL HG23 . 18374 1 567 . 1 1 60 60 VAL CA C 13 61.915 0.021 . 1 . . . C 60 VAL CA . 18374 1 568 . 1 1 60 60 VAL CB C 13 32.515 0.087 . 1 . . . C 60 VAL CB . 18374 1 569 . 1 1 60 60 VAL CG1 C 13 20.966 0.218 . 2 . . . C 60 VAL CG1 . 18374 1 570 . 1 1 60 60 VAL CG2 C 13 20.149 0.001 . 2 . . . C 60 VAL CG2 . 18374 1 571 . 1 1 60 60 VAL N N 15 119.548 0.000 . 1 . . . C 60 VAL N . 18374 1 572 . 1 1 61 61 THR H H 1 8.335 0.000 . 1 . . . C 61 THR H . 18374 1 573 . 1 1 61 61 THR HA H 1 4.509 0.021 . 1 . . . C 61 THR HA . 18374 1 574 . 1 1 61 61 THR HB H 1 4.058 0.001 . 1 . . . C 61 THR HB . 18374 1 575 . 1 1 61 61 THR HG21 H 1 1.197 0.011 . 1 . . . C 61 THR HG21 . 18374 1 576 . 1 1 61 61 THR HG22 H 1 1.197 0.011 . 1 . . . C 61 THR HG22 . 18374 1 577 . 1 1 61 61 THR HG23 H 1 1.197 0.011 . 1 . . . C 61 THR HG23 . 18374 1 578 . 1 1 61 61 THR CA C 13 59.848 0.045 . 1 . . . C 61 THR CA . 18374 1 579 . 1 1 61 61 THR CB C 13 69.602 0.096 . 1 . . . C 61 THR CB . 18374 1 580 . 1 1 61 61 THR CG2 C 13 21.300 0.141 . 1 . . . C 61 THR CG2 . 18374 1 581 . 1 1 61 61 THR N N 15 121.407 0.000 . 1 . . . C 61 THR N . 18374 1 582 . 1 1 62 62 PRO HA H 1 4.362 0.006 . 1 . . . C 62 PRO HA . 18374 1 583 . 1 1 62 62 PRO HB2 H 1 1.900 0.031 . 2 . . . C 62 PRO HB2 . 18374 1 584 . 1 1 62 62 PRO HB3 H 1 2.252 0.012 . 2 . . . C 62 PRO HB3 . 18374 1 585 . 1 1 62 62 PRO HG2 H 1 1.968 0.015 . 1 . . . C 62 PRO HG2 . 18374 1 586 . 1 1 62 62 PRO HG3 H 1 1.968 0.015 . 1 . . . C 62 PRO HG3 . 18374 1 587 . 1 1 62 62 PRO HD2 H 1 3.826 0.032 . 2 . . . C 62 PRO HD2 . 18374 1 588 . 1 1 62 62 PRO HD3 H 1 3.651 0.028 . 2 . . . C 62 PRO HD3 . 18374 1 589 . 1 1 62 62 PRO CA C 13 62.903 0.158 . 1 . . . C 62 PRO CA . 18374 1 590 . 1 1 62 62 PRO CB C 13 31.949 0.097 . 1 . . . C 62 PRO CB . 18374 1 591 . 1 1 62 62 PRO CG C 13 27.310 0.024 . 1 . . . C 62 PRO CG . 18374 1 592 . 1 1 62 62 PRO CD C 13 51.074 0.091 . 1 . . . C 62 PRO CD . 18374 1 593 . 1 1 63 63 ALA H H 1 8.368 0.001 . 1 . . . C 63 ALA H . 18374 1 594 . 1 1 63 63 ALA HA H 1 4.538 0.004 . 1 . . . C 63 ALA HA . 18374 1 595 . 1 1 63 63 ALA HB1 H 1 1.283 0.020 . 1 . . . C 63 ALA HB1 . 18374 1 596 . 1 1 63 63 ALA HB2 H 1 1.283 0.020 . 1 . . . C 63 ALA HB2 . 18374 1 597 . 1 1 63 63 ALA HB3 H 1 1.283 0.020 . 1 . . . C 63 ALA HB3 . 18374 1 598 . 1 1 63 63 ALA CA C 13 50.268 0.023 . 1 . . . C 63 ALA CA . 18374 1 599 . 1 1 63 63 ALA CB C 13 17.700 0.000 . 1 . . . C 63 ALA CB . 18374 1 600 . 1 1 63 63 ALA N N 15 125.923 0.000 . 1 . . . C 63 ALA N . 18374 1 601 . 1 1 64 64 PRO HA H 1 4.410 0.018 . 1 . . . C 64 PRO HA . 18374 1 602 . 1 1 64 64 PRO HB2 H 1 1.894 0.022 . 2 . . . C 64 PRO HB2 . 18374 1 603 . 1 1 64 64 PRO HB3 H 1 2.258 0.017 . 2 . . . C 64 PRO HB3 . 18374 1 604 . 1 1 64 64 PRO HG2 H 1 1.977 0.004 . 1 . . . C 64 PRO HG2 . 18374 1 605 . 1 1 64 64 PRO HG3 H 1 1.977 0.004 . 1 . . . C 64 PRO HG3 . 18374 1 606 . 1 1 64 64 PRO HD2 H 1 3.624 0.033 . 2 . . . C 64 PRO HD2 . 18374 1 607 . 1 1 64 64 PRO HD3 H 1 3.756 0.028 . 2 . . . C 64 PRO HD3 . 18374 1 608 . 1 1 64 64 PRO CA C 13 62.897 0.143 . 1 . . . C 64 PRO CA . 18374 1 609 . 1 1 64 64 PRO CB C 13 31.924 0.075 . 1 . . . C 64 PRO CB . 18374 1 610 . 1 1 64 64 PRO CG C 13 27.296 0.035 . 1 . . . C 64 PRO CG . 18374 1 611 . 1 1 64 64 PRO CD C 13 50.359 0.085 . 1 . . . C 64 PRO CD . 18374 1 612 . 1 1 65 65 VAL H H 1 8.270 0.000 . 1 . . . C 65 VAL H . 18374 1 613 . 1 1 65 65 VAL HA H 1 4.073 0.003 . 1 . . . C 65 VAL HA . 18374 1 614 . 1 1 65 65 VAL HB H 1 2.048 0.006 . 1 . . . C 65 VAL HB . 18374 1 615 . 1 1 65 65 VAL HG11 H 1 0.914 0.006 . 2 . . . C 65 VAL HG11 . 18374 1 616 . 1 1 65 65 VAL HG12 H 1 0.914 0.006 . 2 . . . C 65 VAL HG12 . 18374 1 617 . 1 1 65 65 VAL HG13 H 1 0.914 0.006 . 2 . . . C 65 VAL HG13 . 18374 1 618 . 1 1 65 65 VAL HG21 H 1 0.910 0.005 . 2 . . . C 65 VAL HG21 . 18374 1 619 . 1 1 65 65 VAL HG22 H 1 0.910 0.005 . 2 . . . C 65 VAL HG22 . 18374 1 620 . 1 1 65 65 VAL HG23 H 1 0.910 0.005 . 2 . . . C 65 VAL HG23 . 18374 1 621 . 1 1 65 65 VAL CA C 13 62.326 0.182 . 1 . . . C 65 VAL CA . 18374 1 622 . 1 1 65 65 VAL CB C 13 32.080 0.070 . 1 . . . C 65 VAL CB . 18374 1 623 . 1 1 65 65 VAL CG1 C 13 21.010 0.152 . 2 . . . C 65 VAL CG1 . 18374 1 624 . 1 1 65 65 VAL CG2 C 13 20.273 0.052 . 2 . . . C 65 VAL CG2 . 18374 1 625 . 1 1 65 65 VAL N N 15 120.526 0.028 . 1 . . . C 65 VAL N . 18374 1 626 . 1 1 66 66 GLU H H 1 7.981 0.001 . 1 . . . C 66 GLU H . 18374 1 627 . 1 1 66 66 GLU HA H 1 4.104 0.002 . 1 . . . C 66 GLU HA . 18374 1 628 . 1 1 66 66 GLU HB2 H 1 1.833 0.001 . 2 . . . C 66 GLU HB2 . 18374 1 629 . 1 1 66 66 GLU HB3 H 1 1.979 0.002 . 2 . . . C 66 GLU HB3 . 18374 1 630 . 1 1 66 66 GLU HG2 H 1 2.132 0.002 . 1 . . . C 66 GLU HG2 . 18374 1 631 . 1 1 66 66 GLU HG3 H 1 2.132 0.002 . 1 . . . C 66 GLU HG3 . 18374 1 632 . 1 1 66 66 GLU CA C 13 57.840 0.000 . 1 . . . C 66 GLU CA . 18374 1 633 . 1 1 66 66 GLU CB C 13 31.130 0.000 . 1 . . . C 66 GLU CB . 18374 1 634 . 1 1 66 66 GLU CG C 13 36.550 0.000 . 1 . . . C 66 GLU CG . 18374 1 635 . 1 1 66 66 GLU N N 15 129.243 0.000 . 1 . . . C 66 GLU N . 18374 1 stop_ save_