data_19237 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19237 _Entry.Title ; Solution structure of AhPDF1 from Arabidopsis halleri ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-13 _Entry.Accession_date 2013-05-13 _Entry.Last_release_date 2014-05-12 _Entry.Original_release_date 2014-05-12 _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 Fanny Meindre . . . 19237 2 Francoise Paquet . . . 19237 3 Celine Landon . . . 19237 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' . 19237 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '4 disulfide bridges' . 19237 CSab . 19237 'plant defensin' . 19237 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19237 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 128 19237 '15N chemical shifts' 30 19237 '1H chemical shifts' 344 19237 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 . . 2014-05-12 2013-05-13 original author . 19237 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 19237 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Folding and structural studies of the protein AhPDF1' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Fanny Meindre . . . 19237 1 2 Francoise Paquet . . . 19237 1 3 Celine Landon . . . 19237 1 4 Fanny Meindre . . . 19237 1 5 Francoise Paquet . . . 19237 1 6 Celine Landon . . . 19237 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19237 _Assembly.ID 1 _Assembly.Name 'AhPDF1 from Arabidopsis halleri' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'AhPDF1 from Arabidopsis halleri' 1 $AhPDF1 A . yes native no no . . . 19237 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AhPDF1 _Entity.Sf_category entity _Entity.Sf_framecode AhPDF1 _Entity.Entry_ID 19237 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AhPDF1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XRLCEKPSGTWSGVCGNNGA CRNQCIRLEKARHGSCNYVF PAHKCICYFPC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 51 _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 5699.622 _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 2M8B . "Solution Structure Of Ahpdf1 From Arabidopsis Halleri" . . . . . 98.04 51 100.00 100.00 1.06e-27 . . . . 19237 1 2 no EMBL CCN97877 . "defensin [Arabidopsis halleri subsp. halleri]" . . . . . 98.04 80 100.00 100.00 5.48e-29 . . . . 19237 1 3 no GB AAY27736 . "putative plant defensin PDF1.1 [Arabidopsis halleri]" . . . . . 98.04 80 100.00 100.00 5.48e-29 . . . . 19237 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 . PCA . 19237 1 2 . ARG . 19237 1 3 . LEU . 19237 1 4 . CYS . 19237 1 5 . GLU . 19237 1 6 . LYS . 19237 1 7 . PRO . 19237 1 8 . SER . 19237 1 9 . GLY . 19237 1 10 . THR . 19237 1 11 . TRP . 19237 1 12 . SER . 19237 1 13 . GLY . 19237 1 14 . VAL . 19237 1 15 . CYS . 19237 1 16 . GLY . 19237 1 17 . ASN . 19237 1 18 . ASN . 19237 1 19 . GLY . 19237 1 20 . ALA . 19237 1 21 . CYS . 19237 1 22 . ARG . 19237 1 23 . ASN . 19237 1 24 . GLN . 19237 1 25 . CYS . 19237 1 26 . ILE . 19237 1 27 . ARG . 19237 1 28 . LEU . 19237 1 29 . GLU . 19237 1 30 . LYS . 19237 1 31 . ALA . 19237 1 32 . ARG . 19237 1 33 . HIS . 19237 1 34 . GLY . 19237 1 35 . SER . 19237 1 36 . CYS . 19237 1 37 . ASN . 19237 1 38 . TYR . 19237 1 39 . VAL . 19237 1 40 . PHE . 19237 1 41 . PRO . 19237 1 42 . ALA . 19237 1 43 . HIS . 19237 1 44 . LYS . 19237 1 45 . CYS . 19237 1 46 . ILE . 19237 1 47 . CYS . 19237 1 48 . TYR . 19237 1 49 . PHE . 19237 1 50 . PRO . 19237 1 51 . CYS . 19237 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 . PCA 1 1 19237 1 . ARG 2 2 19237 1 . LEU 3 3 19237 1 . CYS 4 4 19237 1 . GLU 5 5 19237 1 . LYS 6 6 19237 1 . PRO 7 7 19237 1 . SER 8 8 19237 1 . GLY 9 9 19237 1 . THR 10 10 19237 1 . TRP 11 11 19237 1 . SER 12 12 19237 1 . GLY 13 13 19237 1 . VAL 14 14 19237 1 . CYS 15 15 19237 1 . GLY 16 16 19237 1 . ASN 17 17 19237 1 . ASN 18 18 19237 1 . GLY 19 19 19237 1 . ALA 20 20 19237 1 . CYS 21 21 19237 1 . ARG 22 22 19237 1 . ASN 23 23 19237 1 . GLN 24 24 19237 1 . CYS 25 25 19237 1 . ILE 26 26 19237 1 . ARG 27 27 19237 1 . LEU 28 28 19237 1 . GLU 29 29 19237 1 . LYS 30 30 19237 1 . ALA 31 31 19237 1 . ARG 32 32 19237 1 . HIS 33 33 19237 1 . GLY 34 34 19237 1 . SER 35 35 19237 1 . CYS 36 36 19237 1 . ASN 37 37 19237 1 . TYR 38 38 19237 1 . VAL 39 39 19237 1 . PHE 40 40 19237 1 . PRO 41 41 19237 1 . ALA 42 42 19237 1 . HIS 43 43 19237 1 . LYS 44 44 19237 1 . CYS 45 45 19237 1 . ILE 46 46 19237 1 . CYS 47 47 19237 1 . TYR 48 48 19237 1 . PHE 49 49 19237 1 . PRO 50 50 19237 1 . CYS 51 51 19237 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19237 _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 $AhPDF1 . 81970 organism . 'Arabidopsis halleri' Eudicots . . Eukaryota Metazoa Arabidopsis halleri . . . . . . . . . . . . . . . . . . . . . 19237 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 19237 _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 $AhPDF1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19237 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 19237 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 19237 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19237 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 19237 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 19237 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 19237 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 19237 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 19237 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19237 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 19237 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 19237 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 19237 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 19237 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 19237 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 19237 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 19237 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 19237 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 19237 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 19237 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 19237 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 19237 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 19237 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 19237 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 19237 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 19237 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 19237 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19237 PCA 2 . SING N CD no N 2 . 19237 PCA 3 . SING N H no N 3 . 19237 PCA 4 . SING CA CB no N 4 . 19237 PCA 5 . SING CA C no N 5 . 19237 PCA 6 . SING CA HA no N 6 . 19237 PCA 7 . SING CB CG no N 7 . 19237 PCA 8 . SING CB HB2 no N 8 . 19237 PCA 9 . SING CB HB3 no N 9 . 19237 PCA 10 . SING CG CD no N 10 . 19237 PCA 11 . SING CG HG2 no N 11 . 19237 PCA 12 . SING CG HG3 no N 12 . 19237 PCA 13 . DOUB CD OE no N 13 . 19237 PCA 14 . DOUB C O no N 14 . 19237 PCA 15 . SING C OXT no N 15 . 19237 PCA 16 . SING OXT HXT no N 16 . 19237 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19237 _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 AhPDF1 'natural abundance' . . 1 $AhPDF1 . . 1.3 . . mM . . . . 19237 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19237 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19237 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19237 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 AhPDF1 'natural abundance' . . 1 $AhPDF1 . . 1.3 . . mM . . . . 19237 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19237 2 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 19237 _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 pH 4.5 . pH 19237 1 pressure 1 . atm 19237 1 temperature 273 . K 19237 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19237 _Sample_condition_list.ID 2 _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 pH 4.5 . pH 19237 2 pressure 1 . atm 19237 2 temperature 273 . K 19237 2 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 19237 _Software.ID 1 _Software.Name CcpNMR _Software.Version 2.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19237 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19237 1 'peak picking' 19237 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19237 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19237 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19237 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19237 _Software.ID 3 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19237 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19237 3 'structure solution' 19237 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 19237 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 19237 _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 Varian INOVA . 600 . . . 19237 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 19237 _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-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19237 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19237 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19237 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19237 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19237 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19237 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19237 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 19237 _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 carbon' . . . . ppm 0 internal direct 0.251449530 . . . . . . . . . 19237 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19237 1 N 15 water protons . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19237 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 19237 _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-1H COSY' . . . 19237 1 2 '2D 1H-1H TOCSY' . . . 19237 1 3 '2D 1H-1H NOESY' . . . 19237 1 4 '2D 1H-15N HSQC' . . . 19237 1 5 '2D 1H-13C HSQC' . . . 19237 1 6 '2D 1H-1H TOCSY' . . . 19237 1 7 '2D 1H-1H NOESY' . . . 19237 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 PCA CA C 13 63.042 . . . . . . B 1 PCA CA . 19237 1 2 . 1 1 1 1 PCA HA H 1 3.734 . . . . . . B 1 PCA HA . 19237 1 3 . 1 1 1 1 PCA HB2 H 1 1.936 . . . . . . B 1 PCA HB2 . 19237 1 4 . 1 1 1 1 PCA HB3 H 1 1.937 . . . . . . B 1 PCA HB3 . 19237 1 5 . 1 1 1 1 PCA HG2 H 1 0.867 . . . . . . B 1 PCA HG2 . 19237 1 6 . 1 1 1 1 PCA HG3 H 1 0.574 . . . . . . B 1 PCA HG3 . 19237 1 7 . 1 1 2 2 ARG H H 1 8.372 . . . . . . B 2 ARG H . 19237 1 8 . 1 1 2 2 ARG HA H 1 4.361 . . . . . . B 2 ARG HA . 19237 1 9 . 1 1 2 2 ARG HB2 H 1 1.924 . . . . . . B 2 ARG HB2 . 19237 1 10 . 1 1 2 2 ARG HB3 H 1 1.796 . . . . . . B 2 ARG HB3 . 19237 1 11 . 1 1 2 2 ARG HG2 H 1 1.924 . . . . . . B 2 ARG HG2 . 19237 1 12 . 1 1 2 2 ARG HG3 H 1 1.703 . . . . . . B 2 ARG HG3 . 19237 1 13 . 1 1 2 2 ARG HD2 H 1 3.243 . . . . . . B 2 ARG HD2 . 19237 1 14 . 1 1 2 2 ARG HD3 H 1 3.243 . . . . . . B 2 ARG HD3 . 19237 1 15 . 1 1 2 2 ARG HE H 1 7.206 . . . . . . B 2 ARG HE . 19237 1 16 . 1 1 3 3 LEU H H 1 8.460 . . . . . . B 3 LEU H . 19237 1 17 . 1 1 3 3 LEU HA H 1 5.129 . . . . . . B 3 LEU HA . 19237 1 18 . 1 1 3 3 LEU HB2 H 1 1.369 . . . . . . B 3 LEU HB2 . 19237 1 19 . 1 1 3 3 LEU HB3 H 1 1.818 . . . . . . B 3 LEU HB3 . 19237 1 20 . 1 1 3 3 LEU HG H 1 1.681 . . . . . . B 3 LEU HG . 19237 1 21 . 1 1 3 3 LEU HD11 H 1 0.682 . . . . . . B 3 LEU HD11 . 19237 1 22 . 1 1 3 3 LEU HD12 H 1 0.682 . . . . . . B 3 LEU HD12 . 19237 1 23 . 1 1 3 3 LEU HD13 H 1 0.682 . . . . . . B 3 LEU HD13 . 19237 1 24 . 1 1 3 3 LEU HD21 H 1 0.694 . . . . . . B 3 LEU HD21 . 19237 1 25 . 1 1 3 3 LEU HD22 H 1 0.694 . . . . . . B 3 LEU HD22 . 19237 1 26 . 1 1 3 3 LEU HD23 H 1 0.694 . . . . . . B 3 LEU HD23 . 19237 1 27 . 1 1 3 3 LEU CA C 13 54.667 . . . . . . B 3 LEU CA . 19237 1 28 . 1 1 3 3 LEU CB C 13 46.077 . . . . . . B 3 LEU CB . 19237 1 29 . 1 1 3 3 LEU CD1 C 13 24.055 . . . . . . B 3 LEU CD1 . 19237 1 30 . 1 1 3 3 LEU CD2 C 13 24.055 . . . . . . B 3 LEU CD2 . 19237 1 31 . 1 1 4 4 CYS H H 1 9.717 . . . . . . B 4 CYS H . 19237 1 32 . 1 1 4 4 CYS HA H 1 5.134 . . . . . . B 4 CYS HA . 19237 1 33 . 1 1 4 4 CYS HB2 H 1 2.996 . . . . . . B 4 CYS HB2 . 19237 1 34 . 1 1 4 4 CYS HB3 H 1 2.996 . . . . . . B 4 CYS HB3 . 19237 1 35 . 1 1 4 4 CYS CA C 13 60.428 . . . . . . B 4 CYS CA . 19237 1 36 . 1 1 4 4 CYS N N 15 122.129 . . . . . . B 4 CYS N . 19237 1 37 . 1 1 5 5 GLU H H 1 8.801 . . . . . . B 5 GLU H . 19237 1 38 . 1 1 5 5 GLU HA H 1 4.479 . . . . . . B 5 GLU HA . 19237 1 39 . 1 1 5 5 GLU HB2 H 1 1.666 . . . . . . B 5 GLU HB2 . 19237 1 40 . 1 1 5 5 GLU HB3 H 1 1.666 . . . . . . B 5 GLU HB3 . 19237 1 41 . 1 1 5 5 GLU HG2 H 1 2.050 . . . . . . B 5 GLU HG2 . 19237 1 42 . 1 1 5 5 GLU HG3 H 1 1.865 . . . . . . B 5 GLU HG3 . 19237 1 43 . 1 1 5 5 GLU CG C 13 36.907 . . . . . . B 5 GLU CG . 19237 1 44 . 1 1 5 5 GLU N N 15 122.663 . . . . . . B 5 GLU N . 19237 1 45 . 1 1 6 6 LYS H H 1 9.057 . . . . . . B 6 LYS H . 19237 1 46 . 1 1 6 6 LYS HA H 1 4.762 . . . . . . B 6 LYS HA . 19237 1 47 . 1 1 6 6 LYS HB2 H 1 1.882 . . . . . . B 6 LYS HB2 . 19237 1 48 . 1 1 6 6 LYS HB3 H 1 1.789 . . . . . . B 6 LYS HB3 . 19237 1 49 . 1 1 6 6 LYS HG2 H 1 1.476 . . . . . . B 6 LYS HG2 . 19237 1 50 . 1 1 6 6 LYS HG3 H 1 1.410 . . . . . . B 6 LYS HG3 . 19237 1 51 . 1 1 6 6 LYS HD2 H 1 1.566 . . . . . . B 6 LYS HD2 . 19237 1 52 . 1 1 6 6 LYS HD3 H 1 1.475 . . . . . . B 6 LYS HD3 . 19237 1 53 . 1 1 6 6 LYS HE2 H 1 2.769 . . . . . . B 6 LYS HE2 . 19237 1 54 . 1 1 6 6 LYS HE3 H 1 2.769 . . . . . . B 6 LYS HE3 . 19237 1 55 . 1 1 6 6 LYS HZ1 H 1 7.384 . . . . . . B 6 LYS HZ1 . 19237 1 56 . 1 1 6 6 LYS HZ2 H 1 7.384 . . . . . . B 6 LYS HZ2 . 19237 1 57 . 1 1 6 6 LYS HZ3 H 1 7.384 . . . . . . B 6 LYS HZ3 . 19237 1 58 . 1 1 6 6 LYS CB C 13 36.955 . . . . . . B 6 LYS CB . 19237 1 59 . 1 1 6 6 LYS CG C 13 25.673 . . . . . . B 6 LYS CG . 19237 1 60 . 1 1 6 6 LYS CD C 13 30.109 . . . . . . B 6 LYS CD . 19237 1 61 . 1 1 7 7 PRO HA H 1 4.468 . . . . . . B 7 PRO HA . 19237 1 62 . 1 1 7 7 PRO HB2 H 1 2.308 . . . . . . B 7 PRO HB2 . 19237 1 63 . 1 1 7 7 PRO HB3 H 1 1.914 . . . . . . B 7 PRO HB3 . 19237 1 64 . 1 1 7 7 PRO HG2 H 1 2.154 . . . . . . B 7 PRO HG2 . 19237 1 65 . 1 1 7 7 PRO HG3 H 1 1.916 . . . . . . B 7 PRO HG3 . 19237 1 66 . 1 1 7 7 PRO HD2 H 1 3.634 . . . . . . B 7 PRO HD2 . 19237 1 67 . 1 1 7 7 PRO HD3 H 1 3.869 . . . . . . B 7 PRO HD3 . 19237 1 68 . 1 1 7 7 PRO CA C 13 64.390 . . . . . . B 7 PRO CA . 19237 1 69 . 1 1 7 7 PRO CB C 13 32.996 . . . . . . B 7 PRO CB . 19237 1 70 . 1 1 7 7 PRO CG C 13 28.879 . . . . . . B 7 PRO CG . 19237 1 71 . 1 1 7 7 PRO CD C 13 51.658 . . . . . . B 7 PRO CD . 19237 1 72 . 1 1 8 8 SER H H 1 8.628 . . . . . . B 8 SER H . 19237 1 73 . 1 1 8 8 SER HA H 1 4.751 . . . . . . B 8 SER HA . 19237 1 74 . 1 1 8 8 SER HB2 H 1 4.110 . . . . . . B 8 SER HB2 . 19237 1 75 . 1 1 8 8 SER HB3 H 1 3.704 . . . . . . B 8 SER HB3 . 19237 1 76 . 1 1 8 8 SER CA C 13 59.388 . . . . . . B 8 SER CA . 19237 1 77 . 1 1 8 8 SER CB C 13 65.016 . . . . . . B 8 SER CB . 19237 1 78 . 1 1 9 9 GLY H H 1 10.642 . . . . . . B 9 GLY H . 19237 1 79 . 1 1 9 9 GLY HA2 H 1 4.416 . . . . . . B 9 GLY HA2 . 19237 1 80 . 1 1 9 9 GLY HA3 H 1 3.912 . . . . . . B 9 GLY HA3 . 19237 1 81 . 1 1 9 9 GLY CA C 13 46.276 . . . . . . B 9 GLY CA . 19237 1 82 . 1 1 9 9 GLY N N 15 119.742 . . . . . . B 9 GLY N . 19237 1 83 . 1 1 10 10 THR H H 1 8.204 . . . . . . B 10 THR H . 19237 1 84 . 1 1 10 10 THR HA H 1 4.506 . . . . . . B 10 THR HA . 19237 1 85 . 1 1 10 10 THR HB H 1 4.161 . . . . . . B 10 THR HB . 19237 1 86 . 1 1 10 10 THR HG1 H 1 1.144 . . . . . . B 10 THR HG1 . 19237 1 87 . 1 1 10 10 THR HG21 H 1 1.142 . . . . . . B 10 THR HG21 . 19237 1 88 . 1 1 10 10 THR HG22 H 1 1.142 . . . . . . B 10 THR HG22 . 19237 1 89 . 1 1 10 10 THR HG23 H 1 1.142 . . . . . . B 10 THR HG23 . 19237 1 90 . 1 1 10 10 THR CA C 13 63.146 . . . . . . B 10 THR CA . 19237 1 91 . 1 1 10 10 THR CB C 13 71.462 . . . . . . B 10 THR CB . 19237 1 92 . 1 1 10 10 THR CG2 C 13 22.443 . . . . . . B 10 THR CG2 . 19237 1 93 . 1 1 10 10 THR N N 15 109.252 . . . . . . B 10 THR N . 19237 1 94 . 1 1 11 11 TRP H H 1 8.151 . . . . . . B 11 TRP H . 19237 1 95 . 1 1 11 11 TRP HA H 1 4.126 . . . . . . B 11 TRP HA . 19237 1 96 . 1 1 11 11 TRP HB2 H 1 3.262 . . . . . . B 11 TRP HB2 . 19237 1 97 . 1 1 11 11 TRP HB3 H 1 3.104 . . . . . . B 11 TRP HB3 . 19237 1 98 . 1 1 11 11 TRP HD1 H 1 7.099 . . . . . . B 11 TRP HD1 . 19237 1 99 . 1 1 11 11 TRP HE1 H 1 8.608 . . . . . . B 11 TRP HE1 . 19237 1 100 . 1 1 11 11 TRP HE3 H 1 7.360 . . . . . . B 11 TRP HE3 . 19237 1 101 . 1 1 11 11 TRP HZ2 H 1 7.833 . . . . . . B 11 TRP HZ2 . 19237 1 102 . 1 1 11 11 TRP HZ3 H 1 6.807 . . . . . . B 11 TRP HZ3 . 19237 1 103 . 1 1 11 11 TRP HH2 H 1 7.248 . . . . . . B 11 TRP HH2 . 19237 1 104 . 1 1 11 11 TRP CA C 13 59.332 . . . . . . B 11 TRP CA . 19237 1 105 . 1 1 11 11 TRP CB C 13 30.028 . . . . . . B 11 TRP CB . 19237 1 106 . 1 1 11 11 TRP CE3 C 13 115.540 . . . . . . B 11 TRP CE3 . 19237 1 107 . 1 1 11 11 TRP CZ2 C 13 121.369 . . . . . . B 11 TRP CZ2 . 19237 1 108 . 1 1 11 11 TRP CZ3 C 13 120.473 . . . . . . B 11 TRP CZ3 . 19237 1 109 . 1 1 11 11 TRP CH2 C 13 122.032 . . . . . . B 11 TRP CH2 . 19237 1 110 . 1 1 11 11 TRP N N 15 125.850 . . . . . . B 11 TRP N . 19237 1 111 . 1 1 12 12 SER H H 1 7.364 . . . . . . B 12 SER H . 19237 1 112 . 1 1 12 12 SER HA H 1 4.642 . . . . . . B 12 SER HA . 19237 1 113 . 1 1 12 12 SER HB2 H 1 3.572 . . . . . . B 12 SER HB2 . 19237 1 114 . 1 1 12 12 SER HB3 H 1 3.572 . . . . . . B 12 SER HB3 . 19237 1 115 . 1 1 12 12 SER CA C 13 57.769 . . . . . . B 12 SER CA . 19237 1 116 . 1 1 12 12 SER CB C 13 65.589 . . . . . . B 12 SER CB . 19237 1 117 . 1 1 12 12 SER N N 15 123.082 . . . . . . B 12 SER N . 19237 1 118 . 1 1 13 13 GLY H H 1 8.403 . . . . . . B 13 GLY H . 19237 1 119 . 1 1 13 13 GLY HA2 H 1 3.888 . . . . . . B 13 GLY HA2 . 19237 1 120 . 1 1 13 13 GLY HA3 H 1 4.188 . . . . . . B 13 GLY HA3 . 19237 1 121 . 1 1 13 13 GLY CA C 13 44.984 . . . . . . B 13 GLY CA . 19237 1 122 . 1 1 13 13 GLY N N 15 111.342 . . . . . . B 13 GLY N . 19237 1 123 . 1 1 14 14 VAL H H 1 8.540 . . . . . . B 14 VAL H . 19237 1 124 . 1 1 14 14 VAL HA H 1 4.065 . . . . . . B 14 VAL HA . 19237 1 125 . 1 1 14 14 VAL HB H 1 2.150 . . . . . . B 14 VAL HB . 19237 1 126 . 1 1 14 14 VAL HG11 H 1 1.096 . . . . . . B 14 VAL HG11 . 19237 1 127 . 1 1 14 14 VAL HG12 H 1 1.096 . . . . . . B 14 VAL HG12 . 19237 1 128 . 1 1 14 14 VAL HG13 H 1 1.096 . . . . . . B 14 VAL HG13 . 19237 1 129 . 1 1 14 14 VAL HG21 H 1 0.989 . . . . . . B 14 VAL HG21 . 19237 1 130 . 1 1 14 14 VAL HG22 H 1 0.989 . . . . . . B 14 VAL HG22 . 19237 1 131 . 1 1 14 14 VAL HG23 H 1 0.989 . . . . . . B 14 VAL HG23 . 19237 1 132 . 1 1 14 14 VAL CA C 13 64.423 . . . . . . B 14 VAL CA . 19237 1 133 . 1 1 14 14 VAL CB C 13 33.537 . . . . . . B 14 VAL CB . 19237 1 134 . 1 1 14 14 VAL CG1 C 13 22.470 . . . . . . B 14 VAL CG1 . 19237 1 135 . 1 1 14 14 VAL CG2 C 13 21.865 . . . . . . B 14 VAL CG2 . 19237 1 136 . 1 1 14 14 VAL N N 15 119.976 . . . . . . B 14 VAL N . 19237 1 137 . 1 1 15 15 CYS H H 1 8.289 . . . . . . B 15 CYS H . 19237 1 138 . 1 1 15 15 CYS HA H 1 4.946 . . . . . . B 15 CYS HA . 19237 1 139 . 1 1 15 15 CYS HB2 H 1 1.890 . . . . . . B 15 CYS HB2 . 19237 1 140 . 1 1 15 15 CYS HB3 H 1 2.924 . . . . . . B 15 CYS HB3 . 19237 1 141 . 1 1 15 15 CYS CA C 13 57.919 . . . . . . B 15 CYS CA . 19237 1 142 . 1 1 15 15 CYS CB C 13 39.661 . . . . . . B 15 CYS CB . 19237 1 143 . 1 1 16 16 GLY H H 1 8.610 . . . . . . B 16 GLY H . 19237 1 144 . 1 1 16 16 GLY HA2 H 1 3.706 . . . . . . B 16 GLY HA2 . 19237 1 145 . 1 1 16 16 GLY HA3 H 1 4.402 . . . . . . B 16 GLY HA3 . 19237 1 146 . 1 1 16 16 GLY CA C 13 45.808 . . . . . . B 16 GLY CA . 19237 1 147 . 1 1 16 16 GLY N N 15 114.030 . . . . . . B 16 GLY N . 19237 1 148 . 1 1 17 17 ASN H H 1 7.335 . . . . . . B 17 ASN H . 19237 1 149 . 1 1 17 17 ASN HA H 1 4.876 . . . . . . B 17 ASN HA . 19237 1 150 . 1 1 17 17 ASN HB2 H 1 2.792 . . . . . . B 17 ASN HB2 . 19237 1 151 . 1 1 17 17 ASN HB3 H 1 3.050 . . . . . . B 17 ASN HB3 . 19237 1 152 . 1 1 17 17 ASN HD21 H 1 7.902 . . . . . . B 17 ASN HD21 . 19237 1 153 . 1 1 17 17 ASN HD22 H 1 7.024 . . . . . . B 17 ASN HD22 . 19237 1 154 . 1 1 17 17 ASN CA C 13 53.355 . . . . . . B 17 ASN CA . 19237 1 155 . 1 1 17 17 ASN ND2 N 15 113.318 . . . . . . B 17 ASN ND2 . 19237 1 156 . 1 1 18 18 ASN H H 1 9.056 . . . . . . B 18 ASN H . 19237 1 157 . 1 1 18 18 ASN HA H 1 4.252 . . . . . . B 18 ASN HA . 19237 1 158 . 1 1 18 18 ASN HB2 H 1 3.159 . . . . . . B 18 ASN HB2 . 19237 1 159 . 1 1 18 18 ASN HB3 H 1 2.734 . . . . . . B 18 ASN HB3 . 19237 1 160 . 1 1 18 18 ASN HD21 H 1 7.042 . . . . . . B 18 ASN HD21 . 19237 1 161 . 1 1 18 18 ASN HD22 H 1 7.626 . . . . . . B 18 ASN HD22 . 19237 1 162 . 1 1 18 18 ASN CB C 13 39.481 . . . . . . B 18 ASN CB . 19237 1 163 . 1 1 18 18 ASN ND2 N 15 112.928 . . . . . . B 18 ASN ND2 . 19237 1 164 . 1 1 19 19 GLY H H 1 8.565 . . . . . . B 19 GLY H . 19237 1 165 . 1 1 19 19 GLY HA2 H 1 3.966 . . . . . . B 19 GLY HA2 . 19237 1 166 . 1 1 19 19 GLY HA3 H 1 3.789 . . . . . . B 19 GLY HA3 . 19237 1 167 . 1 1 19 19 GLY CA C 13 47.970 . . . . . . B 19 GLY CA . 19237 1 168 . 1 1 19 19 GLY N N 15 107.723 . . . . . . B 19 GLY N . 19237 1 169 . 1 1 20 20 ALA H H 1 7.949 . . . . . . B 20 ALA H . 19237 1 170 . 1 1 20 20 ALA HA H 1 4.358 . . . . . . B 20 ALA HA . 19237 1 171 . 1 1 20 20 ALA HB1 H 1 1.758 . . . . . . B 20 ALA HB1 . 19237 1 172 . 1 1 20 20 ALA HB2 H 1 1.758 . . . . . . B 20 ALA HB2 . 19237 1 173 . 1 1 20 20 ALA HB3 H 1 1.758 . . . . . . B 20 ALA HB3 . 19237 1 174 . 1 1 20 20 ALA CA C 13 55.758 . . . . . . B 20 ALA CA . 19237 1 175 . 1 1 20 20 ALA CB C 13 19.534 . . . . . . B 20 ALA CB . 19237 1 176 . 1 1 20 20 ALA N N 15 124.931 . . . . . . B 20 ALA N . 19237 1 177 . 1 1 21 21 CYS H H 1 7.335 . . . . . . B 21 CYS H . 19237 1 178 . 1 1 21 21 CYS HA H 1 4.174 . . . . . . B 21 CYS HA . 19237 1 179 . 1 1 21 21 CYS HB2 H 1 2.244 . . . . . . B 21 CYS HB2 . 19237 1 180 . 1 1 21 21 CYS HB3 H 1 2.066 . . . . . . B 21 CYS HB3 . 19237 1 181 . 1 1 21 21 CYS CA C 13 59.283 . . . . . . B 21 CYS CA . 19237 1 182 . 1 1 21 21 CYS CB C 13 37.802 . . . . . . B 21 CYS CB . 19237 1 183 . 1 1 22 22 ARG H H 1 8.494 . . . . . . B 22 ARG H . 19237 1 184 . 1 1 22 22 ARG HA H 1 3.249 . . . . . . B 22 ARG HA . 19237 1 185 . 1 1 22 22 ARG HB2 H 1 1.919 . . . . . . B 22 ARG HB2 . 19237 1 186 . 1 1 22 22 ARG HB3 H 1 1.924 . . . . . . B 22 ARG HB3 . 19237 1 187 . 1 1 22 22 ARG HG2 H 1 1.501 . . . . . . B 22 ARG HG2 . 19237 1 188 . 1 1 22 22 ARG HG3 H 1 1.501 . . . . . . B 22 ARG HG3 . 19237 1 189 . 1 1 22 22 ARG HD2 H 1 3.315 . . . . . . B 22 ARG HD2 . 19237 1 190 . 1 1 22 22 ARG HD3 H 1 3.478 . . . . . . B 22 ARG HD3 . 19237 1 191 . 1 1 22 22 ARG HE H 1 7.723 . . . . . . B 22 ARG HE . 19237 1 192 . 1 1 22 22 ARG CA C 13 54.049 . . . . . . B 22 ARG CA . 19237 1 193 . 1 1 22 22 ARG CB C 13 29.748 . . . . . . B 22 ARG CB . 19237 1 194 . 1 1 22 22 ARG CG C 13 30.402 . . . . . . B 22 ARG CG . 19237 1 195 . 1 1 22 22 ARG CD C 13 44.619 . . . . . . B 22 ARG CD . 19237 1 196 . 1 1 22 22 ARG N N 15 122.243 . . . . . . B 22 ARG N . 19237 1 197 . 1 1 23 23 ASN H H 1 8.271 . . . . . . B 23 ASN H . 19237 1 198 . 1 1 23 23 ASN HA H 1 4.399 . . . . . . B 23 ASN HA . 19237 1 199 . 1 1 23 23 ASN HB2 H 1 2.928 . . . . . . B 23 ASN HB2 . 19237 1 200 . 1 1 23 23 ASN HB3 H 1 2.848 . . . . . . B 23 ASN HB3 . 19237 1 201 . 1 1 23 23 ASN HD21 H 1 7.696 . . . . . . B 23 ASN HD21 . 19237 1 202 . 1 1 23 23 ASN HD22 H 1 6.976 . . . . . . B 23 ASN HD22 . 19237 1 203 . 1 1 23 23 ASN N N 15 114.938 . . . . . . B 23 ASN N . 19237 1 204 . 1 1 23 23 ASN ND2 N 15 112.295 . . . . . . B 23 ASN ND2 . 19237 1 205 . 1 1 24 24 GLN H H 1 8.221 . . . . . . B 24 GLN H . 19237 1 206 . 1 1 24 24 GLN HA H 1 4.107 . . . . . . B 24 GLN HA . 19237 1 207 . 1 1 24 24 GLN HB2 H 1 2.405 . . . . . . B 24 GLN HB2 . 19237 1 208 . 1 1 24 24 GLN HB3 H 1 2.589 . . . . . . B 24 GLN HB3 . 19237 1 209 . 1 1 24 24 GLN HG2 H 1 2.584 . . . . . . B 24 GLN HG2 . 19237 1 210 . 1 1 24 24 GLN HG3 H 1 2.582 . . . . . . B 24 GLN HG3 . 19237 1 211 . 1 1 24 24 GLN HE21 H 1 6.568 . . . . . . B 24 GLN HE21 . 19237 1 212 . 1 1 24 24 GLN HE22 H 1 7.814 . . . . . . B 24 GLN HE22 . 19237 1 213 . 1 1 24 24 GLN CB C 13 28.964 . . . . . . B 24 GLN CB . 19237 1 214 . 1 1 24 24 GLN CG C 13 28.964 . . . . . . B 24 GLN CG . 19237 1 215 . 1 1 24 24 GLN N N 15 120.890 . . . . . . B 24 GLN N . 19237 1 216 . 1 1 24 24 GLN NE2 N 15 110.324 . . . . . . B 24 GLN NE2 . 19237 1 217 . 1 1 25 25 CYS H H 1 8.747 . . . . . . B 25 CYS H . 19237 1 218 . 1 1 25 25 CYS HA H 1 4.241 . . . . . . B 25 CYS HA . 19237 1 219 . 1 1 25 25 CYS HB2 H 1 2.545 . . . . . . B 25 CYS HB2 . 19237 1 220 . 1 1 25 25 CYS HB3 H 1 2.863 . . . . . . B 25 CYS HB3 . 19237 1 221 . 1 1 25 25 CYS CA C 13 60.365 . . . . . . B 25 CYS CA . 19237 1 222 . 1 1 25 25 CYS CB C 13 38.032 . . . . . . B 25 CYS CB . 19237 1 223 . 1 1 26 26 ILE H H 1 8.198 . . . . . . B 26 ILE H . 19237 1 224 . 1 1 26 26 ILE HA H 1 3.852 . . . . . . B 26 ILE HA . 19237 1 225 . 1 1 26 26 ILE HB H 1 1.732 . . . . . . B 26 ILE HB . 19237 1 226 . 1 1 26 26 ILE HG12 H 1 1.448 . . . . . . B 26 ILE HG12 . 19237 1 227 . 1 1 26 26 ILE HG13 H 1 1.732 . . . . . . B 26 ILE HG13 . 19237 1 228 . 1 1 26 26 ILE HG21 H 1 0.889 . . . . . . B 26 ILE HG21 . 19237 1 229 . 1 1 26 26 ILE HG22 H 1 0.889 . . . . . . B 26 ILE HG22 . 19237 1 230 . 1 1 26 26 ILE HG23 H 1 0.889 . . . . . . B 26 ILE HG23 . 19237 1 231 . 1 1 26 26 ILE HD11 H 1 0.814 . . . . . . B 26 ILE HD11 . 19237 1 232 . 1 1 26 26 ILE HD12 H 1 0.814 . . . . . . B 26 ILE HD12 . 19237 1 233 . 1 1 26 26 ILE HD13 H 1 0.814 . . . . . . B 26 ILE HD13 . 19237 1 234 . 1 1 26 26 ILE CA C 13 66.031 . . . . . . B 26 ILE CA . 19237 1 235 . 1 1 26 26 ILE CB C 13 40.352 . . . . . . B 26 ILE CB . 19237 1 236 . 1 1 26 26 ILE CG2 C 13 17.436 . . . . . . B 26 ILE CG2 . 19237 1 237 . 1 1 26 26 ILE CD1 C 13 15.411 . . . . . . B 26 ILE CD1 . 19237 1 238 . 1 1 26 26 ILE N N 15 119.696 . . . . . . B 26 ILE N . 19237 1 239 . 1 1 27 27 ARG H H 1 8.736 . . . . . . B 27 ARG H . 19237 1 240 . 1 1 27 27 ARG HA H 1 4.141 . . . . . . B 27 ARG HA . 19237 1 241 . 1 1 27 27 ARG HB2 H 1 1.909 . . . . . . B 27 ARG HB2 . 19237 1 242 . 1 1 27 27 ARG HB3 H 1 1.654 . . . . . . B 27 ARG HB3 . 19237 1 243 . 1 1 27 27 ARG HG2 H 1 1.824 . . . . . . B 27 ARG HG2 . 19237 1 244 . 1 1 27 27 ARG HG3 H 1 1.990 . . . . . . B 27 ARG HG3 . 19237 1 245 . 1 1 27 27 ARG HD2 H 1 3.207 . . . . . . B 27 ARG HD2 . 19237 1 246 . 1 1 27 27 ARG HD3 H 1 3.264 . . . . . . B 27 ARG HD3 . 19237 1 247 . 1 1 27 27 ARG HE H 1 7.320 . . . . . . B 27 ARG HE . 19237 1 248 . 1 1 27 27 ARG CA C 13 60.507 . . . . . . B 27 ARG CA . 19237 1 249 . 1 1 27 27 ARG CB C 13 32.042 . . . . . . B 27 ARG CB . 19237 1 250 . 1 1 28 28 LEU H H 1 8.572 . . . . . . B 28 LEU H . 19237 1 251 . 1 1 28 28 LEU HA H 1 4.721 . . . . . . B 28 LEU HA . 19237 1 252 . 1 1 28 28 LEU HB2 H 1 1.673 . . . . . . B 28 LEU HB2 . 19237 1 253 . 1 1 28 28 LEU HB3 H 1 2.210 . . . . . . B 28 LEU HB3 . 19237 1 254 . 1 1 28 28 LEU HG H 1 1.778 . . . . . . B 28 LEU HG . 19237 1 255 . 1 1 28 28 LEU HD11 H 1 1.003 . . . . . . B 28 LEU HD11 . 19237 1 256 . 1 1 28 28 LEU HD12 H 1 1.003 . . . . . . B 28 LEU HD12 . 19237 1 257 . 1 1 28 28 LEU HD13 H 1 1.003 . . . . . . B 28 LEU HD13 . 19237 1 258 . 1 1 28 28 LEU HD21 H 1 0.930 . . . . . . B 28 LEU HD21 . 19237 1 259 . 1 1 28 28 LEU HD22 H 1 0.930 . . . . . . B 28 LEU HD22 . 19237 1 260 . 1 1 28 28 LEU HD23 H 1 0.930 . . . . . . B 28 LEU HD23 . 19237 1 261 . 1 1 28 28 LEU CA C 13 56.621 . . . . . . B 28 LEU CA . 19237 1 262 . 1 1 28 28 LEU CB C 13 43.722 . . . . . . B 28 LEU CB . 19237 1 263 . 1 1 28 28 LEU CG C 13 28.828 . . . . . . B 28 LEU CG . 19237 1 264 . 1 1 28 28 LEU CD1 C 13 25.859 . . . . . . B 28 LEU CD1 . 19237 1 265 . 1 1 28 28 LEU CD2 C 13 23.619 . . . . . . B 28 LEU CD2 . 19237 1 266 . 1 1 29 29 GLU H H 1 7.032 . . . . . . B 29 GLU H . 19237 1 267 . 1 1 29 29 GLU HA H 1 4.810 . . . . . . B 29 GLU HA . 19237 1 268 . 1 1 29 29 GLU HB2 H 1 2.759 . . . . . . B 29 GLU HB2 . 19237 1 269 . 1 1 29 29 GLU HB3 H 1 2.661 . . . . . . B 29 GLU HB3 . 19237 1 270 . 1 1 29 29 GLU HG2 H 1 2.380 . . . . . . B 29 GLU HG2 . 19237 1 271 . 1 1 29 29 GLU HG3 H 1 2.270 . . . . . . B 29 GLU HG3 . 19237 1 272 . 1 1 29 29 GLU CA C 13 56.943 . . . . . . B 29 GLU CA . 19237 1 273 . 1 1 29 29 GLU CB C 13 31.048 . . . . . . B 29 GLU CB . 19237 1 274 . 1 1 29 29 GLU CG C 13 39.629 . . . . . . B 29 GLU CG . 19237 1 275 . 1 1 29 29 GLU N N 15 115.746 . . . . . . B 29 GLU N . 19237 1 276 . 1 1 30 30 LYS H H 1 7.475 . . . . . . B 30 LYS H . 19237 1 277 . 1 1 30 30 LYS HA H 1 4.246 . . . . . . B 30 LYS HA . 19237 1 278 . 1 1 30 30 LYS HB2 H 1 2.164 . . . . . . B 30 LYS HB2 . 19237 1 279 . 1 1 30 30 LYS HB3 H 1 2.265 . . . . . . B 30 LYS HB3 . 19237 1 280 . 1 1 30 30 LYS HG2 H 1 1.437 . . . . . . B 30 LYS HG2 . 19237 1 281 . 1 1 30 30 LYS HG3 H 1 1.437 . . . . . . B 30 LYS HG3 . 19237 1 282 . 1 1 30 30 LYS HD2 H 1 1.743 . . . . . . B 30 LYS HD2 . 19237 1 283 . 1 1 30 30 LYS HD3 H 1 1.741 . . . . . . B 30 LYS HD3 . 19237 1 284 . 1 1 30 30 LYS HE2 H 1 3.066 . . . . . . B 30 LYS HE2 . 19237 1 285 . 1 1 30 30 LYS HE3 H 1 3.066 . . . . . . B 30 LYS HE3 . 19237 1 286 . 1 1 30 30 LYS HZ1 H 1 7.566 . . . . . . B 30 LYS HZ1 . 19237 1 287 . 1 1 30 30 LYS HZ2 H 1 7.566 . . . . . . B 30 LYS HZ2 . 19237 1 288 . 1 1 30 30 LYS HZ3 H 1 7.566 . . . . . . B 30 LYS HZ3 . 19237 1 289 . 1 1 30 30 LYS CA C 13 58.203 . . . . . . B 30 LYS CA . 19237 1 290 . 1 1 30 30 LYS CG C 13 26.251 . . . . . . B 30 LYS CG . 19237 1 291 . 1 1 31 31 ALA H H 1 7.974 . . . . . . B 31 ALA H . 19237 1 292 . 1 1 31 31 ALA HA H 1 4.009 . . . . . . B 31 ALA HA . 19237 1 293 . 1 1 31 31 ALA HB1 H 1 0.829 . . . . . . B 31 ALA HB1 . 19237 1 294 . 1 1 31 31 ALA HB2 H 1 0.829 . . . . . . B 31 ALA HB2 . 19237 1 295 . 1 1 31 31 ALA HB3 H 1 0.829 . . . . . . B 31 ALA HB3 . 19237 1 296 . 1 1 31 31 ALA CA C 13 51.807 . . . . . . B 31 ALA CA . 19237 1 297 . 1 1 31 31 ALA CB C 13 14.022 . . . . . . B 31 ALA CB . 19237 1 298 . 1 1 31 31 ALA N N 15 120.618 . . . . . . B 31 ALA N . 19237 1 299 . 1 1 32 32 ARG H H 1 8.230 . . . . . . B 32 ARG H . 19237 1 300 . 1 1 32 32 ARG HA H 1 4.482 . . . . . . B 32 ARG HA . 19237 1 301 . 1 1 32 32 ARG HB2 H 1 1.622 . . . . . . B 32 ARG HB2 . 19237 1 302 . 1 1 32 32 ARG HB3 H 1 1.835 . . . . . . B 32 ARG HB3 . 19237 1 303 . 1 1 32 32 ARG HG2 H 1 1.769 . . . . . . B 32 ARG HG2 . 19237 1 304 . 1 1 32 32 ARG HG3 H 1 1.714 . . . . . . B 32 ARG HG3 . 19237 1 305 . 1 1 32 32 ARG HD2 H 1 3.253 . . . . . . B 32 ARG HD2 . 19237 1 306 . 1 1 32 32 ARG HD3 H 1 3.253 . . . . . . B 32 ARG HD3 . 19237 1 307 . 1 1 32 32 ARG HE H 1 7.463 . . . . . . B 32 ARG HE . 19237 1 308 . 1 1 32 32 ARG N N 15 113.739 . . . . . . B 32 ARG N . 19237 1 309 . 1 1 33 33 HIS H H 1 7.683 . . . . . . B 33 HIS H . 19237 1 310 . 1 1 33 33 HIS HA H 1 4.750 . . . . . . B 33 HIS HA . 19237 1 311 . 1 1 33 33 HIS HB2 H 1 3.220 . . . . . . B 33 HIS HB2 . 19237 1 312 . 1 1 33 33 HIS HB3 H 1 2.393 . . . . . . B 33 HIS HB3 . 19237 1 313 . 1 1 33 33 HIS HD2 H 1 6.003 . . . . . . B 33 HIS HD2 . 19237 1 314 . 1 1 33 33 HIS HE1 H 1 7.802 . . . . . . B 33 HIS HE1 . 19237 1 315 . 1 1 33 33 HIS CB C 13 34.441 . . . . . . B 33 HIS CB . 19237 1 316 . 1 1 33 33 HIS CD2 C 13 119.297 . . . . . . B 33 HIS CD2 . 19237 1 317 . 1 1 33 33 HIS CE1 C 13 141.284 . . . . . . B 33 HIS CE1 . 19237 1 318 . 1 1 34 34 GLY H H 1 6.313 . . . . . . B 34 GLY H . 19237 1 319 . 1 1 34 34 GLY HA2 H 1 3.825 . . . . . . B 34 GLY HA2 . 19237 1 320 . 1 1 34 34 GLY HA3 H 1 5.317 . . . . . . B 34 GLY HA3 . 19237 1 321 . 1 1 34 34 GLY CA C 13 47.457 . . . . . . B 34 GLY CA . 19237 1 322 . 1 1 34 34 GLY N N 15 110.723 . . . . . . B 34 GLY N . 19237 1 323 . 1 1 35 35 SER H H 1 9.075 . . . . . . B 35 SER H . 19237 1 324 . 1 1 35 35 SER HA H 1 4.118 . . . . . . B 35 SER HA . 19237 1 325 . 1 1 35 35 SER HB2 H 1 3.714 . . . . . . B 35 SER HB2 . 19237 1 326 . 1 1 35 35 SER HB3 H 1 3.720 . . . . . . B 35 SER HB3 . 19237 1 327 . 1 1 35 35 SER CA C 13 61.816 . . . . . . B 35 SER CA . 19237 1 328 . 1 1 35 35 SER CB C 13 73.315 . . . . . . B 35 SER CB . 19237 1 329 . 1 1 36 36 CYS H H 1 8.552 . . . . . . B 36 CYS H . 19237 1 330 . 1 1 36 36 CYS HA H 1 5.455 . . . . . . B 36 CYS HA . 19237 1 331 . 1 1 36 36 CYS HB2 H 1 2.872 . . . . . . B 36 CYS HB2 . 19237 1 332 . 1 1 36 36 CYS HB3 H 1 2.728 . . . . . . B 36 CYS HB3 . 19237 1 333 . 1 1 36 36 CYS CA C 13 52.833 . . . . . . B 36 CYS CA . 19237 1 334 . 1 1 36 36 CYS CB C 13 37.259 . . . . . . B 36 CYS CB . 19237 1 335 . 1 1 37 37 ASN H H 1 9.079 . . . . . . B 37 ASN H . 19237 1 336 . 1 1 37 37 ASN HA H 1 4.999 . . . . . . B 37 ASN HA . 19237 1 337 . 1 1 37 37 ASN HB2 H 1 2.759 . . . . . . B 37 ASN HB2 . 19237 1 338 . 1 1 37 37 ASN HB3 H 1 2.760 . . . . . . B 37 ASN HB3 . 19237 1 339 . 1 1 37 37 ASN HD21 H 1 6.790 . . . . . . B 37 ASN HD21 . 19237 1 340 . 1 1 37 37 ASN HD22 H 1 7.399 . . . . . . B 37 ASN HD22 . 19237 1 341 . 1 1 37 37 ASN CA C 13 52.088 . . . . . . B 37 ASN CA . 19237 1 342 . 1 1 37 37 ASN CB C 13 42.750 . . . . . . B 37 ASN CB . 19237 1 343 . 1 1 37 37 ASN ND2 N 15 110.690 . . . . . . B 37 ASN ND2 . 19237 1 344 . 1 1 38 38 TYR H H 1 8.829 . . . . . . B 38 TYR H . 19237 1 345 . 1 1 38 38 TYR HA H 1 4.208 . . . . . . B 38 TYR HA . 19237 1 346 . 1 1 38 38 TYR HB2 H 1 2.558 . . . . . . B 38 TYR HB2 . 19237 1 347 . 1 1 38 38 TYR HB3 H 1 3.011 . . . . . . B 38 TYR HB3 . 19237 1 348 . 1 1 38 38 TYR HD1 H 1 6.599 . . . . . . B 38 TYR HD1 . 19237 1 349 . 1 1 38 38 TYR HD2 H 1 6.599 . . . . . . B 38 TYR HD2 . 19237 1 350 . 1 1 38 38 TYR HE1 H 1 6.701 . . . . . . B 38 TYR HE1 . 19237 1 351 . 1 1 38 38 TYR HE2 H 1 6.701 . . . . . . B 38 TYR HE2 . 19237 1 352 . 1 1 38 38 TYR CD1 C 13 133.647 . . . . . . B 38 TYR CD1 . 19237 1 353 . 1 1 38 38 TYR CD2 C 13 133.647 . . . . . . B 38 TYR CD2 . 19237 1 354 . 1 1 38 38 TYR CE1 C 13 118.754 . . . . . . B 38 TYR CE1 . 19237 1 355 . 1 1 38 38 TYR CE2 C 13 118.754 . . . . . . B 38 TYR CE2 . 19237 1 356 . 1 1 39 39 VAL H H 1 7.680 . . . . . . B 39 VAL H . 19237 1 357 . 1 1 39 39 VAL HA H 1 3.887 . . . . . . B 39 VAL HA . 19237 1 358 . 1 1 39 39 VAL HB H 1 1.881 . . . . . . B 39 VAL HB . 19237 1 359 . 1 1 39 39 VAL HG11 H 1 0.873 . . . . . . B 39 VAL HG11 . 19237 1 360 . 1 1 39 39 VAL HG12 H 1 0.873 . . . . . . B 39 VAL HG12 . 19237 1 361 . 1 1 39 39 VAL HG13 H 1 0.873 . . . . . . B 39 VAL HG13 . 19237 1 362 . 1 1 39 39 VAL HG21 H 1 0.873 . . . . . . B 39 VAL HG21 . 19237 1 363 . 1 1 39 39 VAL HG22 H 1 0.873 . . . . . . B 39 VAL HG22 . 19237 1 364 . 1 1 39 39 VAL HG23 H 1 0.873 . . . . . . B 39 VAL HG23 . 19237 1 365 . 1 1 39 39 VAL CA C 13 64.862 . . . . . . B 39 VAL CA . 19237 1 366 . 1 1 39 39 VAL CG1 C 13 21.990 . . . . . . B 39 VAL CG1 . 19237 1 367 . 1 1 39 39 VAL CG2 C 13 21.209 . . . . . . B 39 VAL CG2 . 19237 1 368 . 1 1 40 40 PHE H H 1 8.441 . . . . . . B 40 PHE H . 19237 1 369 . 1 1 40 40 PHE HA H 1 3.956 . . . . . . B 40 PHE HA . 19237 1 370 . 1 1 40 40 PHE HB2 H 1 3.036 . . . . . . B 40 PHE HB2 . 19237 1 371 . 1 1 40 40 PHE HB3 H 1 2.884 . . . . . . B 40 PHE HB3 . 19237 1 372 . 1 1 40 40 PHE HD1 H 1 7.312 . . . . . . B 40 PHE HD1 . 19237 1 373 . 1 1 40 40 PHE HD2 H 1 7.312 . . . . . . B 40 PHE HD2 . 19237 1 374 . 1 1 40 40 PHE HE1 H 1 7.423 . . . . . . B 40 PHE HE1 . 19237 1 375 . 1 1 40 40 PHE HE2 H 1 7.423 . . . . . . B 40 PHE HE2 . 19237 1 376 . 1 1 40 40 PHE HZ H 1 7.381 . . . . . . B 40 PHE HZ . 19237 1 377 . 1 1 40 40 PHE CA C 13 57.565 . . . . . . B 40 PHE CA . 19237 1 378 . 1 1 40 40 PHE CD1 C 13 133.203 . . . . . . B 40 PHE CD1 . 19237 1 379 . 1 1 40 40 PHE CD2 C 13 133.203 . . . . . . B 40 PHE CD2 . 19237 1 380 . 1 1 40 40 PHE CE1 C 13 132.768 . . . . . . B 40 PHE CE1 . 19237 1 381 . 1 1 40 40 PHE CE2 C 13 132.768 . . . . . . B 40 PHE CE2 . 19237 1 382 . 1 1 40 40 PHE CZ C 13 131.536 . . . . . . B 40 PHE CZ . 19237 1 383 . 1 1 41 41 PRO HA H 1 3.868 . . . . . . B 41 PRO HA . 19237 1 384 . 1 1 41 41 PRO HB2 H 1 1.981 . . . . . . B 41 PRO HB2 . 19237 1 385 . 1 1 41 41 PRO HB3 H 1 0.969 . . . . . . B 41 PRO HB3 . 19237 1 386 . 1 1 41 41 PRO HG2 H 1 1.497 . . . . . . B 41 PRO HG2 . 19237 1 387 . 1 1 41 41 PRO HG3 H 1 1.716 . . . . . . B 41 PRO HG3 . 19237 1 388 . 1 1 41 41 PRO HD2 H 1 3.353 . . . . . . B 41 PRO HD2 . 19237 1 389 . 1 1 41 41 PRO HD3 H 1 3.281 . . . . . . B 41 PRO HD3 . 19237 1 390 . 1 1 41 41 PRO CA C 13 62.617 . . . . . . B 41 PRO CA . 19237 1 391 . 1 1 41 41 PRO CG C 13 24.910 . . . . . . B 41 PRO CG . 19237 1 392 . 1 1 41 41 PRO CD C 13 49.877 . . . . . . B 41 PRO CD . 19237 1 393 . 1 1 42 42 ALA H H 1 8.286 . . . . . . B 42 ALA H . 19237 1 394 . 1 1 42 42 ALA HA H 1 4.777 . . . . . . B 42 ALA HA . 19237 1 395 . 1 1 42 42 ALA HB1 H 1 1.340 . . . . . . B 42 ALA HB1 . 19237 1 396 . 1 1 42 42 ALA HB2 H 1 1.340 . . . . . . B 42 ALA HB2 . 19237 1 397 . 1 1 42 42 ALA HB3 H 1 1.340 . . . . . . B 42 ALA HB3 . 19237 1 398 . 1 1 42 42 ALA CA C 13 52.598 . . . . . . B 42 ALA CA . 19237 1 399 . 1 1 42 42 ALA CB C 13 23.268 . . . . . . B 42 ALA CB . 19237 1 400 . 1 1 43 43 HIS H H 1 8.588 . . . . . . B 43 HIS H . 19237 1 401 . 1 1 43 43 HIS HA H 1 4.954 . . . . . . B 43 HIS HA . 19237 1 402 . 1 1 43 43 HIS HB2 H 1 3.120 . . . . . . B 43 HIS HB2 . 19237 1 403 . 1 1 43 43 HIS HB3 H 1 3.305 . . . . . . B 43 HIS HB3 . 19237 1 404 . 1 1 43 43 HIS HD2 H 1 8.253 . . . . . . B 43 HIS HD2 . 19237 1 405 . 1 1 43 43 HIS HE1 H 1 7.284 . . . . . . B 43 HIS HE1 . 19237 1 406 . 1 1 43 43 HIS CA C 13 56.597 . . . . . . B 43 HIS CA . 19237 1 407 . 1 1 43 43 HIS CB C 13 31.205 . . . . . . B 43 HIS CB . 19237 1 408 . 1 1 43 43 HIS CD2 C 13 125.229 . . . . . . B 43 HIS CD2 . 19237 1 409 . 1 1 43 43 HIS CE1 C 13 138.211 . . . . . . B 43 HIS CE1 . 19237 1 410 . 1 1 44 44 LYS H H 1 8.825 . . . . . . B 44 LYS H . 19237 1 411 . 1 1 44 44 LYS HA H 1 4.667 . . . . . . B 44 LYS HA . 19237 1 412 . 1 1 44 44 LYS HB2 H 1 1.553 . . . . . . B 44 LYS HB2 . 19237 1 413 . 1 1 44 44 LYS HB3 H 1 1.877 . . . . . . B 44 LYS HB3 . 19237 1 414 . 1 1 44 44 LYS HG2 H 1 1.508 . . . . . . B 44 LYS HG2 . 19237 1 415 . 1 1 44 44 LYS HG3 H 1 1.408 . . . . . . B 44 LYS HG3 . 19237 1 416 . 1 1 44 44 LYS HD2 H 1 1.495 . . . . . . B 44 LYS HD2 . 19237 1 417 . 1 1 44 44 LYS HD3 H 1 1.676 . . . . . . B 44 LYS HD3 . 19237 1 418 . 1 1 44 44 LYS HE2 H 1 2.986 . . . . . . B 44 LYS HE2 . 19237 1 419 . 1 1 44 44 LYS HE3 H 1 2.986 . . . . . . B 44 LYS HE3 . 19237 1 420 . 1 1 44 44 LYS HZ1 H 1 7.656 . . . . . . B 44 LYS HZ1 . 19237 1 421 . 1 1 44 44 LYS HZ2 H 1 7.656 . . . . . . B 44 LYS HZ2 . 19237 1 422 . 1 1 44 44 LYS HZ3 H 1 7.656 . . . . . . B 44 LYS HZ3 . 19237 1 423 . 1 1 44 44 LYS CA C 13 55.564 . . . . . . B 44 LYS CA . 19237 1 424 . 1 1 44 44 LYS CB C 13 37.018 . . . . . . B 44 LYS CB . 19237 1 425 . 1 1 44 44 LYS CE C 13 42.838 . . . . . . B 44 LYS CE . 19237 1 426 . 1 1 45 45 CYS H H 1 9.154 . . . . . . B 45 CYS H . 19237 1 427 . 1 1 45 45 CYS HA H 1 4.714 . . . . . . B 45 CYS HA . 19237 1 428 . 1 1 45 45 CYS HB2 H 1 2.208 . . . . . . B 45 CYS HB2 . 19237 1 429 . 1 1 45 45 CYS HB3 H 1 1.618 . . . . . . B 45 CYS HB3 . 19237 1 430 . 1 1 45 45 CYS CB C 13 36.420 . . . . . . B 45 CYS CB . 19237 1 431 . 1 1 45 45 CYS N N 15 120.533 . . . . . . B 45 CYS N . 19237 1 432 . 1 1 46 46 ILE H H 1 8.773 . . . . . . B 46 ILE H . 19237 1 433 . 1 1 46 46 ILE HA H 1 4.159 . . . . . . B 46 ILE HA . 19237 1 434 . 1 1 46 46 ILE HB H 1 2.052 . . . . . . B 46 ILE HB . 19237 1 435 . 1 1 46 46 ILE HG12 H 1 1.309 . . . . . . B 46 ILE HG12 . 19237 1 436 . 1 1 46 46 ILE HG13 H 1 1.549 . . . . . . B 46 ILE HG13 . 19237 1 437 . 1 1 46 46 ILE HG21 H 1 0.390 . . . . . . B 46 ILE HG21 . 19237 1 438 . 1 1 46 46 ILE HG22 H 1 0.390 . . . . . . B 46 ILE HG22 . 19237 1 439 . 1 1 46 46 ILE HG23 H 1 0.390 . . . . . . B 46 ILE HG23 . 19237 1 440 . 1 1 46 46 ILE HD11 H 1 0.598 . . . . . . B 46 ILE HD11 . 19237 1 441 . 1 1 46 46 ILE HD12 H 1 0.598 . . . . . . B 46 ILE HD12 . 19237 1 442 . 1 1 46 46 ILE HD13 H 1 0.598 . . . . . . B 46 ILE HD13 . 19237 1 443 . 1 1 46 46 ILE CA C 13 58.950 . . . . . . B 46 ILE CA . 19237 1 444 . 1 1 46 46 ILE CB C 13 38.351 . . . . . . B 46 ILE CB . 19237 1 445 . 1 1 46 46 ILE CG1 C 13 27.803 . . . . . . B 46 ILE CG1 . 19237 1 446 . 1 1 46 46 ILE CG2 C 13 18.314 . . . . . . B 46 ILE CG2 . 19237 1 447 . 1 1 46 46 ILE CD1 C 13 10.433 . . . . . . B 46 ILE CD1 . 19237 1 448 . 1 1 46 46 ILE N N 15 133.530 . . . . . . B 46 ILE N . 19237 1 449 . 1 1 47 47 CYS H H 1 8.520 . . . . . . B 47 CYS H . 19237 1 450 . 1 1 47 47 CYS HA H 1 5.341 . . . . . . B 47 CYS HA . 19237 1 451 . 1 1 47 47 CYS HB2 H 1 2.734 . . . . . . B 47 CYS HB2 . 19237 1 452 . 1 1 47 47 CYS HB3 H 1 3.008 . . . . . . B 47 CYS HB3 . 19237 1 453 . 1 1 47 47 CYS CA C 13 52.088 . . . . . . B 47 CYS CA . 19237 1 454 . 1 1 47 47 CYS N N 15 120.445 . . . . . . B 47 CYS N . 19237 1 455 . 1 1 48 48 TYR H H 1 7.870 . . . . . . B 48 TYR H . 19237 1 456 . 1 1 48 48 TYR HA H 1 5.280 . . . . . . B 48 TYR HA . 19237 1 457 . 1 1 48 48 TYR HB2 H 1 2.744 . . . . . . B 48 TYR HB2 . 19237 1 458 . 1 1 48 48 TYR HB3 H 1 2.433 . . . . . . B 48 TYR HB3 . 19237 1 459 . 1 1 48 48 TYR HD1 H 1 6.661 . . . . . . B 48 TYR HD1 . 19237 1 460 . 1 1 48 48 TYR HD2 H 1 6.661 . . . . . . B 48 TYR HD2 . 19237 1 461 . 1 1 48 48 TYR HE1 H 1 6.738 . . . . . . B 48 TYR HE1 . 19237 1 462 . 1 1 48 48 TYR HE2 H 1 6.738 . . . . . . B 48 TYR HE2 . 19237 1 463 . 1 1 48 48 TYR CA C 13 57.903 . . . . . . B 48 TYR CA . 19237 1 464 . 1 1 48 48 TYR CB C 13 42.520 . . . . . . B 48 TYR CB . 19237 1 465 . 1 1 48 48 TYR CD1 C 13 133.354 . . . . . . B 48 TYR CD1 . 19237 1 466 . 1 1 48 48 TYR CD2 C 13 133.354 . . . . . . B 48 TYR CD2 . 19237 1 467 . 1 1 48 48 TYR CE1 C 13 119.915 . . . . . . B 48 TYR CE1 . 19237 1 468 . 1 1 48 48 TYR CE2 C 13 119.915 . . . . . . B 48 TYR CE2 . 19237 1 469 . 1 1 48 48 TYR N N 15 116.569 . . . . . . B 48 TYR N . 19237 1 470 . 1 1 49 49 PHE H H 1 9.162 . . . . . . B 49 PHE H . 19237 1 471 . 1 1 49 49 PHE HA H 1 4.961 . . . . . . B 49 PHE HA . 19237 1 472 . 1 1 49 49 PHE HB2 H 1 3.312 . . . . . . B 49 PHE HB2 . 19237 1 473 . 1 1 49 49 PHE HB3 H 1 2.769 . . . . . . B 49 PHE HB3 . 19237 1 474 . 1 1 49 49 PHE HD1 H 1 7.270 . . . . . . B 49 PHE HD1 . 19237 1 475 . 1 1 49 49 PHE HD2 H 1 7.270 . . . . . . B 49 PHE HD2 . 19237 1 476 . 1 1 49 49 PHE HE1 H 1 7.482 . . . . . . B 49 PHE HE1 . 19237 1 477 . 1 1 49 49 PHE HE2 H 1 7.482 . . . . . . B 49 PHE HE2 . 19237 1 478 . 1 1 49 49 PHE HZ H 1 7.346 . . . . . . B 49 PHE HZ . 19237 1 479 . 1 1 49 49 PHE CD1 C 13 133.044 . . . . . . B 49 PHE CD1 . 19237 1 480 . 1 1 49 49 PHE CD2 C 13 133.044 . . . . . . B 49 PHE CD2 . 19237 1 481 . 1 1 49 49 PHE CE1 C 13 133.453 . . . . . . B 49 PHE CE1 . 19237 1 482 . 1 1 49 49 PHE CE2 C 13 133.453 . . . . . . B 49 PHE CE2 . 19237 1 483 . 1 1 49 49 PHE CZ C 13 131.266 . . . . . . B 49 PHE CZ . 19237 1 484 . 1 1 49 49 PHE N N 15 122.029 . . . . . . B 49 PHE N . 19237 1 485 . 1 1 50 50 PRO HA H 1 4.894 . . . . . . B 50 PRO HA . 19237 1 486 . 1 1 50 50 PRO HB2 H 1 2.109 . . . . . . B 50 PRO HB2 . 19237 1 487 . 1 1 50 50 PRO HB3 H 1 2.386 . . . . . . B 50 PRO HB3 . 19237 1 488 . 1 1 50 50 PRO HG2 H 1 1.952 . . . . . . B 50 PRO HG2 . 19237 1 489 . 1 1 50 50 PRO HG3 H 1 2.385 . . . . . . B 50 PRO HG3 . 19237 1 490 . 1 1 50 50 PRO HD2 H 1 3.816 . . . . . . B 50 PRO HD2 . 19237 1 491 . 1 1 50 50 PRO HD3 H 1 4.123 . . . . . . B 50 PRO HD3 . 19237 1 492 . 1 1 50 50 PRO CA C 13 64.668 . . . . . . B 50 PRO CA . 19237 1 493 . 1 1 50 50 PRO CB C 13 32.918 . . . . . . B 50 PRO CB . 19237 1 494 . 1 1 50 50 PRO CG C 13 29.079 . . . . . . B 50 PRO CG . 19237 1 495 . 1 1 50 50 PRO CD C 13 51.958 . . . . . . B 50 PRO CD . 19237 1 496 . 1 1 51 51 CYS H H 1 8.348 . . . . . . B 51 CYS H . 19237 1 497 . 1 1 51 51 CYS HA H 1 4.565 . . . . . . B 51 CYS HA . 19237 1 498 . 1 1 51 51 CYS HB2 H 1 3.401 . . . . . . B 51 CYS HB2 . 19237 1 499 . 1 1 51 51 CYS HB3 H 1 3.201 . . . . . . B 51 CYS HB3 . 19237 1 500 . 1 1 51 51 CYS CA C 13 57.632 . . . . . . B 51 CYS CA . 19237 1 501 . 1 1 51 51 CYS CB C 13 44.537 . . . . . . B 51 CYS CB . 19237 1 502 . 1 1 51 51 CYS N N 15 126.422 . . . . . . B 51 CYS N . 19237 1 stop_ save_