data_34014 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34014 _Entry.Title ; NMR structure of Chicken AvBD7 defensin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-22 _Entry.Accession_date 2016-06-22 _Entry.Last_release_date 2016-09-02 _Entry.Original_release_date 2016-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Landon C. . . . 34014 2 K. Loth K. . . . 34014 3 H. Meudal H. . . . 34014 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 34014 'avian defensin' . 34014 'immune system' . 34014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 34014 '15N chemical shifts' 43 34014 '1H chemical shifts' 323 34014 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 . . 2016-09-02 . original BMRB . 34014 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LCS 'BMRB Entry Tracking System' 34014 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34014 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1371/journal.pone.0161573 _Citation.PubMed_ID 27561012 _Citation.Full_citation . _Citation.Title ; The Unusual Resistance of Avian Defensin AvBD7 to Proteolytic Enzymes Preserves Its Antibacterial Activity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plos One' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e0161573 _Citation.Page_last e0161573 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Bailleul G. . . . 34014 1 2 A. Kravtzoff A. . . . 34014 1 3 A. Joulin-Giet A. . . . 34014 1 4 F. Lecaille F. . . . 34014 1 5 V. Labas V. . . . 34014 1 6 H. Meudal H. . . . 34014 1 7 K. Loth K. . . . 34014 1 8 A. Teixeira-Gomes A. P. . . 34014 1 9 F. Gilbert F. B. . . 34014 1 10 L. Coquet L. . . . 34014 1 11 T. Jouenne T. . . . 34014 1 12 D. Bromme D. . . . 34014 1 13 C. Schouler C. . . . 34014 1 14 C. Landon C. . . . 34014 1 15 G. Lalmanach G. . . . 34014 1 16 A. Lalmanach A. C. . . 34014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34014 _Assembly.ID 1 _Assembly.Name Gallinacin-7 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34014 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 34014 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 34014 1 3 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 34014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34014 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XPFIPRPIDTCRLRNGICFP GICRRPYYWIGTCNNGIGSC CARGWRS ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5366.268 _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 'Beta-defensin 7' na 34014 1 'Gal 7' na 34014 1 Gal-5 na 34014 1 Gallinacin-5 na 34014 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 . 34014 1 2 . PRO . 34014 1 3 . PHE . 34014 1 4 . ILE . 34014 1 5 . PRO . 34014 1 6 . ARG . 34014 1 7 . PRO . 34014 1 8 . ILE . 34014 1 9 . ASP . 34014 1 10 . THR . 34014 1 11 . CYS . 34014 1 12 . ARG . 34014 1 13 . LEU . 34014 1 14 . ARG . 34014 1 15 . ASN . 34014 1 16 . GLY . 34014 1 17 . ILE . 34014 1 18 . CYS . 34014 1 19 . PHE . 34014 1 20 . PRO . 34014 1 21 . GLY . 34014 1 22 . ILE . 34014 1 23 . CYS . 34014 1 24 . ARG . 34014 1 25 . ARG . 34014 1 26 . PRO . 34014 1 27 . TYR . 34014 1 28 . TYR . 34014 1 29 . TRP . 34014 1 30 . ILE . 34014 1 31 . GLY . 34014 1 32 . THR . 34014 1 33 . CYS . 34014 1 34 . ASN . 34014 1 35 . ASN . 34014 1 36 . GLY . 34014 1 37 . ILE . 34014 1 38 . GLY . 34014 1 39 . SER . 34014 1 40 . CYS . 34014 1 41 . CYS . 34014 1 42 . ALA . 34014 1 43 . ARG . 34014 1 44 . GLY . 34014 1 45 . TRP . 34014 1 46 . ARG . 34014 1 47 . SER . 34014 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 34014 1 . PRO 2 2 34014 1 . PHE 3 3 34014 1 . ILE 4 4 34014 1 . PRO 5 5 34014 1 . ARG 6 6 34014 1 . PRO 7 7 34014 1 . ILE 8 8 34014 1 . ASP 9 9 34014 1 . THR 10 10 34014 1 . CYS 11 11 34014 1 . ARG 12 12 34014 1 . LEU 13 13 34014 1 . ARG 14 14 34014 1 . ASN 15 15 34014 1 . GLY 16 16 34014 1 . ILE 17 17 34014 1 . CYS 18 18 34014 1 . PHE 19 19 34014 1 . PRO 20 20 34014 1 . GLY 21 21 34014 1 . ILE 22 22 34014 1 . CYS 23 23 34014 1 . ARG 24 24 34014 1 . ARG 25 25 34014 1 . PRO 26 26 34014 1 . TYR 27 27 34014 1 . TYR 28 28 34014 1 . TRP 29 29 34014 1 . ILE 30 30 34014 1 . GLY 31 31 34014 1 . THR 32 32 34014 1 . CYS 33 33 34014 1 . ASN 34 34 34014 1 . ASN 35 35 34014 1 . GLY 36 36 34014 1 . ILE 37 37 34014 1 . GLY 38 38 34014 1 . SER 39 39 34014 1 . CYS 40 40 34014 1 . CYS 41 41 34014 1 . ALA 42 42 34014 1 . ARG 43 43 34014 1 . GLY 44 44 34014 1 . TRP 45 45 34014 1 . ARG 46 46 34014 1 . SER 47 47 34014 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 34014 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 34014 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 34014 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34014 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 34014 _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 . _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 34014 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34014 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 34014 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 34014 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 34014 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 34014 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 34014 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 34014 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34014 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 . 34014 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 34014 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 34014 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 34014 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 34014 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 34014 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 34014 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 34014 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 34014 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 34014 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 34014 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 34014 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 34014 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 34014 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 34014 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 34014 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 . 34014 PCA 2 . SING N CD no N 2 . 34014 PCA 3 . SING N H no N 3 . 34014 PCA 4 . SING CA CB no N 4 . 34014 PCA 5 . SING CA C no N 5 . 34014 PCA 6 . SING CA HA no N 6 . 34014 PCA 7 . SING CB CG no N 7 . 34014 PCA 8 . SING CB HB2 no N 8 . 34014 PCA 9 . SING CB HB3 no N 9 . 34014 PCA 10 . SING CG CD no N 10 . 34014 PCA 11 . SING CG HG2 no N 11 . 34014 PCA 12 . SING CG HG3 no N 12 . 34014 PCA 13 . DOUB CD OE no N 13 . 34014 PCA 14 . DOUB C O no N 14 . 34014 PCA 15 . SING C OXT no N 15 . 34014 PCA 16 . SING OXT HXT no N 16 . 34014 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34014 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.23 mM Chicken AvBD7, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Chicken AvBD7' 'natural abundance' . . 1 $entity_1 . . 0.23 . . mM . . . . 34014 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34014 _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 . M 34014 1 pH 4.5 . pH 34014 1 pressure 1 . atm 34014 1 temperature 298 . K 34014 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34014 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34014 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34014 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34014 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34014 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34014 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34014 _Software.ID 3 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34014 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34014 3 'peak picking' 34014 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34014 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34014 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34014 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34014 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34014 _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 NMR_spectrometer_1 Bruker AvanceIII . 950 . . . 34014 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 34014 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 34014 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34014 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34014 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34014 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34014 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34014 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.77 internal indirect 1.0 . . . . . 34014 1 H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . 34014 1 N 15 water protons . . . . ppm 4.77 internal indirect 1.0 . . . . . 34014 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34014 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 34014 1 2 '2D 1H-1H NOESY' . . . 34014 1 3 '2D 1H-15N HSQC' . . . 34014 1 4 '2D 1H-13C HSQC' . . . 34014 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 34014 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 CB C 13 24.155 0.2 . 1 . . . . 1 PCA CB . 34014 1 2 . 1 1 1 1 PCA CG C 13 29.208 0.2 . 1 . . . . 1 PCA CG . 34014 1 3 . 1 1 1 1 PCA HA H 1 4.663 0.01 . 1 . . . . 1 PCA HA . 34014 1 4 . 1 1 1 1 PCA HB2 H 1 2.585 0.01 . 1 . . . . 1 PCA HB2 . 34014 1 5 . 1 1 1 1 PCA HB3 H 1 2.001 0.01 . 1 . . . . 1 PCA HB3 . 34014 1 6 . 1 1 1 1 PCA HG2 H 1 2.415 0.01 . 1 . . . . 1 PCA HG2 . 34014 1 7 . 1 1 1 1 PCA HG3 H 1 2.416 0.01 . 1 . . . . 1 PCA HG3 . 34014 1 8 . 1 1 2 2 PRO HA H 1 4.415 0.01 . 1 . . . . 2 PRO HA . 34014 1 9 . 1 1 2 2 PRO HB2 H 1 2.232 0.01 . 1 . . . . 2 PRO HB2 . 34014 1 10 . 1 1 2 2 PRO HB3 H 1 1.817 0.01 . 1 . . . . 2 PRO HB3 . 34014 1 11 . 1 1 2 2 PRO HG2 H 1 1.991 0.01 . 1 . . . . 2 PRO HG2 . 34014 1 12 . 1 1 2 2 PRO HG3 H 1 1.991 0.01 . 1 . . . . 2 PRO HG3 . 34014 1 13 . 1 1 2 2 PRO HD2 H 1 3.692 0.01 . 1 . . . . 2 PRO HD2 . 34014 1 14 . 1 1 2 2 PRO HD3 H 1 3.600 0.01 . 1 . . . . 2 PRO HD3 . 34014 1 15 . 1 1 2 2 PRO CA C 13 60.483 0.2 . 1 . . . . 2 PRO CA . 34014 1 16 . 1 1 2 2 PRO CB C 13 29.164 0.2 . 1 . . . . 2 PRO CB . 34014 1 17 . 1 1 2 2 PRO CG C 13 24.557 0.2 . 1 . . . . 2 PRO CG . 34014 1 18 . 1 1 2 2 PRO CD C 13 47.362 0.2 . 1 . . . . 2 PRO CD . 34014 1 19 . 1 1 3 3 PHE H H 1 8.176 0.01 . 1 . . . . 3 PHE H . 34014 1 20 . 1 1 3 3 PHE HA H 1 4.595 0.01 . 1 . . . . 3 PHE HA . 34014 1 21 . 1 1 3 3 PHE HB2 H 1 3.111 0.01 . 1 . . . . 3 PHE HB2 . 34014 1 22 . 1 1 3 3 PHE HB3 H 1 2.996 0.01 . 1 . . . . 3 PHE HB3 . 34014 1 23 . 1 1 3 3 PHE HD1 H 1 7.214 0.01 . 1 . . . . 3 PHE HD1 . 34014 1 24 . 1 1 3 3 PHE HD2 H 1 7.214 0.01 . 1 . . . . 3 PHE HD2 . 34014 1 25 . 1 1 3 3 PHE HE1 H 1 7.315 0.01 . 1 . . . . 3 PHE HE1 . 34014 1 26 . 1 1 3 3 PHE HE2 H 1 7.315 0.01 . 1 . . . . 3 PHE HE2 . 34014 1 27 . 1 1 3 3 PHE HZ H 1 7.336 0.01 . 1 . . . . 3 PHE HZ . 34014 1 28 . 1 1 3 3 PHE CB C 13 36.775 0.2 . 1 . . . . 3 PHE CB . 34014 1 29 . 1 1 3 3 PHE CD1 C 13 129.135 0.2 . 1 . . . . 3 PHE CD1 . 34014 1 30 . 1 1 3 3 PHE CD2 C 13 129.135 0.2 . 1 . . . . 3 PHE CD2 . 34014 1 31 . 1 1 3 3 PHE CZ C 13 128.688 0.2 . 1 . . . . 3 PHE CZ . 34014 1 32 . 1 1 3 3 PHE N N 15 120.027 0.2 . 1 . . . . 3 PHE N . 34014 1 33 . 1 1 4 4 ILE H H 1 7.916 0.01 . 1 . . . . 4 ILE H . 34014 1 34 . 1 1 4 4 ILE HA H 1 4.372 0.01 . 1 . . . . 4 ILE HA . 34014 1 35 . 1 1 4 4 ILE HB H 1 1.727 0.01 . 1 . . . . 4 ILE HB . 34014 1 36 . 1 1 4 4 ILE HG12 H 1 1.410 0.01 . 1 . . . . 4 ILE HG12 . 34014 1 37 . 1 1 4 4 ILE HG13 H 1 1.073 0.01 . 1 . . . . 4 ILE HG13 . 34014 1 38 . 1 1 4 4 ILE HG21 H 1 0.838 0.01 . 1 . . . . 4 ILE HG21 . 34014 1 39 . 1 1 4 4 ILE HG22 H 1 0.838 0.01 . 1 . . . . 4 ILE HG22 . 34014 1 40 . 1 1 4 4 ILE HG23 H 1 0.838 0.01 . 1 . . . . 4 ILE HG23 . 34014 1 41 . 1 1 4 4 ILE HD11 H 1 0.839 0.01 . 1 . . . . 4 ILE HD11 . 34014 1 42 . 1 1 4 4 ILE HD12 H 1 0.839 0.01 . 1 . . . . 4 ILE HD12 . 34014 1 43 . 1 1 4 4 ILE HD13 H 1 0.839 0.01 . 1 . . . . 4 ILE HD13 . 34014 1 44 . 1 1 4 4 ILE CA C 13 55.112 0.2 . 1 . . . . 4 ILE CA . 34014 1 45 . 1 1 4 4 ILE CB C 13 36.274 0.2 . 1 . . . . 4 ILE CB . 34014 1 46 . 1 1 4 4 ILE CG1 C 13 24.264 0.2 . 1 . . . . 4 ILE CG1 . 34014 1 47 . 1 1 4 4 ILE CG2 C 13 14.104 0.2 . 1 . . . . 4 ILE CG2 . 34014 1 48 . 1 1 4 4 ILE CD1 C 13 10.268 0.2 . 1 . . . . 4 ILE CD1 . 34014 1 49 . 1 1 4 4 ILE N N 15 126.519 0.2 . 1 . . . . 4 ILE N . 34014 1 50 . 1 1 5 5 PRO HA H 1 4.276 0.01 . 1 . . . . 5 PRO HA . 34014 1 51 . 1 1 5 5 PRO HB2 H 1 2.288 0.01 . 1 . . . . 5 PRO HB2 . 34014 1 52 . 1 1 5 5 PRO HB3 H 1 1.872 0.01 . 1 . . . . 5 PRO HB3 . 34014 1 53 . 1 1 5 5 PRO HG2 H 1 1.982 0.01 . 1 . . . . 5 PRO HG2 . 34014 1 54 . 1 1 5 5 PRO HG3 H 1 1.982 0.01 . 1 . . . . 5 PRO HG3 . 34014 1 55 . 1 1 5 5 PRO HD2 H 1 3.661 0.01 . 1 . . . . 5 PRO HD2 . 34014 1 56 . 1 1 5 5 PRO HD3 H 1 3.635 0.01 . 1 . . . . 5 PRO HD3 . 34014 1 57 . 1 1 5 5 PRO CA C 13 60.162 0.2 . 1 . . . . 5 PRO CA . 34014 1 58 . 1 1 5 5 PRO CB C 13 29.348 0.2 . 1 . . . . 5 PRO CB . 34014 1 59 . 1 1 5 5 PRO CG C 13 24.540 0.2 . 1 . . . . 5 PRO CG . 34014 1 60 . 1 1 5 5 PRO CD C 13 48.217 0.2 . 1 . . . . 5 PRO CD . 34014 1 61 . 1 1 6 6 ARG H H 1 8.317 0.01 . 1 . . . . 6 ARG H . 34014 1 62 . 1 1 6 6 ARG HA H 1 4.592 0.01 . 1 . . . . 6 ARG HA . 34014 1 63 . 1 1 6 6 ARG HB2 H 1 1.831 0.01 . 1 . . . . 6 ARG HB2 . 34014 1 64 . 1 1 6 6 ARG HB3 H 1 1.831 0.01 . 1 . . . . 6 ARG HB3 . 34014 1 65 . 1 1 6 6 ARG HG2 H 1 1.716 0.01 . 1 . . . . 6 ARG HG2 . 34014 1 66 . 1 1 6 6 ARG HG3 H 1 1.716 0.01 . 1 . . . . 6 ARG HG3 . 34014 1 67 . 1 1 6 6 ARG HD2 H 1 3.221 0.01 . 1 . . . . 6 ARG HD2 . 34014 1 68 . 1 1 6 6 ARG HD3 H 1 3.221 0.01 . 1 . . . . 6 ARG HD3 . 34014 1 69 . 1 1 6 6 ARG HE H 1 7.195 0.01 . 1 . . . . 6 ARG HE . 34014 1 70 . 1 1 6 6 ARG CB C 13 27.236 0.2 . 1 . . . . 6 ARG CB . 34014 1 71 . 1 1 6 6 ARG CG C 13 24.259 0.2 . 1 . . . . 6 ARG CG . 34014 1 72 . 1 1 6 6 ARG CD C 13 40.525 0.2 . 1 . . . . 6 ARG CD . 34014 1 73 . 1 1 6 6 ARG N N 15 122.140 0.2 . 1 . . . . 6 ARG N . 34014 1 74 . 1 1 7 7 PRO HA H 1 4.431 0.01 . 1 . . . . 7 PRO HA . 34014 1 75 . 1 1 7 7 PRO HB2 H 1 2.273 0.01 . 1 . . . . 7 PRO HB2 . 34014 1 76 . 1 1 7 7 PRO HB3 H 1 1.863 0.01 . 1 . . . . 7 PRO HB3 . 34014 1 77 . 1 1 7 7 PRO HG2 H 1 2.014 0.01 . 1 . . . . 7 PRO HG2 . 34014 1 78 . 1 1 7 7 PRO HG3 H 1 2.014 0.01 . 1 . . . . 7 PRO HG3 . 34014 1 79 . 1 1 7 7 PRO HD2 H 1 3.798 0.01 . 1 . . . . 7 PRO HD2 . 34014 1 80 . 1 1 7 7 PRO HD3 H 1 3.614 0.01 . 1 . . . . 7 PRO HD3 . 34014 1 81 . 1 1 7 7 PRO CA C 13 60.483 0.2 . 1 . . . . 7 PRO CA . 34014 1 82 . 1 1 7 7 PRO CB C 13 29.334 0.2 . 1 . . . . 7 PRO CB . 34014 1 83 . 1 1 7 7 PRO CG C 13 24.534 0.2 . 1 . . . . 7 PRO CG . 34014 1 84 . 1 1 7 7 PRO CD C 13 47.844 0.2 . 1 . . . . 7 PRO CD . 34014 1 85 . 1 1 8 8 ILE H H 1 8.241 0.01 . 1 . . . . 8 ILE H . 34014 1 86 . 1 1 8 8 ILE HA H 1 4.086 0.01 . 1 . . . . 8 ILE HA . 34014 1 87 . 1 1 8 8 ILE HB H 1 1.801 0.01 . 1 . . . . 8 ILE HB . 34014 1 88 . 1 1 8 8 ILE HG12 H 1 1.504 0.01 . 1 . . . . 8 ILE HG12 . 34014 1 89 . 1 1 8 8 ILE HG13 H 1 1.198 0.01 . 1 . . . . 8 ILE HG13 . 34014 1 90 . 1 1 8 8 ILE HG21 H 1 0.872 0.01 . 1 . . . . 8 ILE HG21 . 34014 1 91 . 1 1 8 8 ILE HG22 H 1 0.872 0.01 . 1 . . . . 8 ILE HG22 . 34014 1 92 . 1 1 8 8 ILE HG23 H 1 0.872 0.01 . 1 . . . . 8 ILE HG23 . 34014 1 93 . 1 1 8 8 ILE HD11 H 1 0.879 0.01 . 1 . . . . 8 ILE HD11 . 34014 1 94 . 1 1 8 8 ILE HD12 H 1 0.879 0.01 . 1 . . . . 8 ILE HD12 . 34014 1 95 . 1 1 8 8 ILE HD13 H 1 0.879 0.01 . 1 . . . . 8 ILE HD13 . 34014 1 96 . 1 1 8 8 ILE CA C 13 58.282 0.2 . 1 . . . . 8 ILE CA . 34014 1 97 . 1 1 8 8 ILE CB C 13 36.277 0.2 . 1 . . . . 8 ILE CB . 34014 1 98 . 1 1 8 8 ILE CG1 C 13 24.671 0.2 . 1 . . . . 8 ILE CG1 . 34014 1 99 . 1 1 8 8 ILE CG2 C 13 14.791 0.2 . 1 . . . . 8 ILE CG2 . 34014 1 100 . 1 1 8 8 ILE CD1 C 13 10.247 0.2 . 1 . . . . 8 ILE CD1 . 34014 1 101 . 1 1 8 8 ILE N N 15 121.121 0.2 . 1 . . . . 8 ILE N . 34014 1 102 . 1 1 9 9 ASP H H 1 8.322 0.01 . 1 . . . . 9 ASP H . 34014 1 103 . 1 1 9 9 ASP HA H 1 4.764 0.01 . 1 . . . . 9 ASP HA . 34014 1 104 . 1 1 9 9 ASP HB2 H 1 2.865 0.01 . 1 . . . . 9 ASP HB2 . 34014 1 105 . 1 1 9 9 ASP HB3 H 1 2.666 0.01 . 1 . . . . 9 ASP HB3 . 34014 1 106 . 1 1 9 9 ASP CA C 13 50.651 0.2 . 1 . . . . 9 ASP CA . 34014 1 107 . 1 1 9 9 ASP CB C 13 38.673 0.2 . 1 . . . . 9 ASP CB . 34014 1 108 . 1 1 9 9 ASP N N 15 125.097 0.2 . 1 . . . . 9 ASP N . 34014 1 109 . 1 1 10 10 THR H H 1 8.359 0.01 . 1 . . . . 10 THR H . 34014 1 110 . 1 1 10 10 THR HA H 1 3.981 0.01 . 1 . . . . 10 THR HA . 34014 1 111 . 1 1 10 10 THR HB H 1 4.312 0.01 . 1 . . . . 10 THR HB . 34014 1 112 . 1 1 10 10 THR HG21 H 1 1.242 0.01 . 1 . . . . 10 THR HG21 . 34014 1 113 . 1 1 10 10 THR HG22 H 1 1.242 0.01 . 1 . . . . 10 THR HG22 . 34014 1 114 . 1 1 10 10 THR HG23 H 1 1.242 0.01 . 1 . . . . 10 THR HG23 . 34014 1 115 . 1 1 10 10 THR CA C 13 61.403 0.2 . 1 . . . . 10 THR CA . 34014 1 116 . 1 1 10 10 THR CB C 13 65.998 0.2 . 1 . . . . 10 THR CB . 34014 1 117 . 1 1 10 10 THR CG2 C 13 19.280 0.2 . 1 . . . . 10 THR CG2 . 34014 1 118 . 1 1 10 10 THR N N 15 116.733 0.2 . 1 . . . . 10 THR N . 34014 1 119 . 1 1 11 11 CYS H H 1 8.444 0.01 . 1 . . . . 11 CYS H . 34014 1 120 . 1 1 11 11 CYS HA H 1 4.368 0.01 . 1 . . . . 11 CYS HA . 34014 1 121 . 1 1 11 11 CYS HB2 H 1 3.081 0.01 . 1 . . . . 11 CYS HB2 . 34014 1 122 . 1 1 11 11 CYS HB3 H 1 3.079 0.01 . 1 . . . . 11 CYS HB3 . 34014 1 123 . 1 1 11 11 CYS N N 15 121.430 0.2 . 1 . . . . 11 CYS N . 34014 1 124 . 1 1 12 12 ARG H H 1 8.026 0.01 . 1 . . . . 12 ARG H . 34014 1 125 . 1 1 12 12 ARG HA H 1 4.206 0.01 . 1 . . . . 12 ARG HA . 34014 1 126 . 1 1 12 12 ARG HB2 H 1 1.834 0.01 . 1 . . . . 12 ARG HB2 . 34014 1 127 . 1 1 12 12 ARG HB3 H 1 1.834 0.01 . 1 . . . . 12 ARG HB3 . 34014 1 128 . 1 1 12 12 ARG HG2 H 1 1.725 0.01 . 1 . . . . 12 ARG HG2 . 34014 1 129 . 1 1 12 12 ARG HG3 H 1 1.671 0.01 . 1 . . . . 12 ARG HG3 . 34014 1 130 . 1 1 12 12 ARG HD2 H 1 3.273 0.01 . 1 . . . . 12 ARG HD2 . 34014 1 131 . 1 1 12 12 ARG HD3 H 1 3.235 0.01 . 1 . . . . 12 ARG HD3 . 34014 1 132 . 1 1 12 12 ARG HE H 1 7.292 0.01 . 1 . . . . 12 ARG HE . 34014 1 133 . 1 1 12 12 ARG CA C 13 56.070 0.2 . 1 . . . . 12 ARG CA . 34014 1 134 . 1 1 12 12 ARG CB C 13 27.236 0.2 . 1 . . . . 12 ARG CB . 34014 1 135 . 1 1 12 12 ARG CG C 13 24.238 0.2 . 1 . . . . 12 ARG CG . 34014 1 136 . 1 1 12 12 ARG CD C 13 40.469 0.2 . 1 . . . . 12 ARG CD . 34014 1 137 . 1 1 12 12 ARG N N 15 120.427 0.2 . 1 . . . . 12 ARG N . 34014 1 138 . 1 1 13 13 LEU H H 1 7.884 0.01 . 1 . . . . 13 LEU H . 34014 1 139 . 1 1 13 13 LEU HA H 1 4.129 0.01 . 1 . . . . 13 LEU HA . 34014 1 140 . 1 1 13 13 LEU HB2 H 1 1.750 0.01 . 1 . . . . 13 LEU HB2 . 34014 1 141 . 1 1 13 13 LEU HB3 H 1 1.652 0.01 . 1 . . . . 13 LEU HB3 . 34014 1 142 . 1 1 13 13 LEU HG H 1 1.654 0.01 . 1 . . . . 13 LEU HG . 34014 1 143 . 1 1 13 13 LEU HD11 H 1 0.882 0.01 . 1 . . . . 13 LEU HD11 . 34014 1 144 . 1 1 13 13 LEU HD12 H 1 0.882 0.01 . 1 . . . . 13 LEU HD12 . 34014 1 145 . 1 1 13 13 LEU HD13 H 1 0.882 0.01 . 1 . . . . 13 LEU HD13 . 34014 1 146 . 1 1 13 13 LEU HD21 H 1 0.882 0.01 . 1 . . . . 13 LEU HD21 . 34014 1 147 . 1 1 13 13 LEU HD22 H 1 0.882 0.01 . 1 . . . . 13 LEU HD22 . 34014 1 148 . 1 1 13 13 LEU HD23 H 1 0.882 0.01 . 1 . . . . 13 LEU HD23 . 34014 1 149 . 1 1 13 13 LEU CA C 13 54.628 0.2 . 1 . . . . 13 LEU CA . 34014 1 150 . 1 1 13 13 LEU CB C 13 39.304 0.2 . 1 . . . . 13 LEU CB . 34014 1 151 . 1 1 13 13 LEU N N 15 120.239 0.2 . 1 . . . . 13 LEU N . 34014 1 152 . 1 1 14 14 ARG H H 1 7.239 0.01 . 1 . . . . 14 ARG H . 34014 1 153 . 1 1 14 14 ARG HA H 1 4.337 0.01 . 1 . . . . 14 ARG HA . 34014 1 154 . 1 1 14 14 ARG HB2 H 1 2.044 0.01 . 1 . . . . 14 ARG HB2 . 34014 1 155 . 1 1 14 14 ARG HB3 H 1 1.595 0.01 . 1 . . . . 14 ARG HB3 . 34014 1 156 . 1 1 14 14 ARG HG2 H 1 1.741 0.01 . 1 . . . . 14 ARG HG2 . 34014 1 157 . 1 1 14 14 ARG HG3 H 1 1.741 0.01 . 1 . . . . 14 ARG HG3 . 34014 1 158 . 1 1 14 14 ARG HD2 H 1 3.099 0.01 . 1 . . . . 14 ARG HD2 . 34014 1 159 . 1 1 14 14 ARG HD3 H 1 3.099 0.01 . 1 . . . . 14 ARG HD3 . 34014 1 160 . 1 1 14 14 ARG HE H 1 6.993 0.01 . 1 . . . . 14 ARG HE . 34014 1 161 . 1 1 14 14 ARG CA C 13 52.679 0.2 . 1 . . . . 14 ARG CA . 34014 1 162 . 1 1 14 14 ARG CD C 13 41.049 0.2 . 1 . . . . 14 ARG CD . 34014 1 163 . 1 1 14 14 ARG N N 15 117.284 0.2 . 1 . . . . 14 ARG N . 34014 1 164 . 1 1 15 15 ASN H H 1 8.007 0.01 . 1 . . . . 15 ASN H . 34014 1 165 . 1 1 15 15 ASN HA H 1 4.410 0.01 . 1 . . . . 15 ASN HA . 34014 1 166 . 1 1 15 15 ASN HB2 H 1 3.147 0.01 . 1 . . . . 15 ASN HB2 . 34014 1 167 . 1 1 15 15 ASN HB3 H 1 2.912 0.01 . 1 . . . . 15 ASN HB3 . 34014 1 168 . 1 1 15 15 ASN HD21 H 1 7.530 0.01 . 1 . . . . 15 ASN HD21 . 34014 1 169 . 1 1 15 15 ASN HD22 H 1 6.882 0.01 . 1 . . . . 15 ASN HD22 . 34014 1 170 . 1 1 15 15 ASN CA C 13 51.678 0.2 . 1 . . . . 15 ASN CA . 34014 1 171 . 1 1 15 15 ASN CB C 13 34.191 0.2 . 1 . . . . 15 ASN CB . 34014 1 172 . 1 1 15 15 ASN N N 15 112.907 0.2 . 1 . . . . 15 ASN N . 34014 1 173 . 1 1 16 16 GLY H H 1 8.005 0.01 . 1 . . . . 16 GLY H . 34014 1 174 . 1 1 16 16 GLY HA2 H 1 4.511 0.01 . 1 . . . . 16 GLY HA2 . 34014 1 175 . 1 1 16 16 GLY HA3 H 1 3.239 0.01 . 1 . . . . 16 GLY HA3 . 34014 1 176 . 1 1 16 16 GLY N N 15 105.090 0.2 . 1 . . . . 16 GLY N . 34014 1 177 . 1 1 17 17 ILE H H 1 8.677 0.01 . 1 . . . . 17 ILE H . 34014 1 178 . 1 1 17 17 ILE HA H 1 4.088 0.01 . 1 . . . . 17 ILE HA . 34014 1 179 . 1 1 17 17 ILE HB H 1 1.484 0.01 . 1 . . . . 17 ILE HB . 34014 1 180 . 1 1 17 17 ILE HG12 H 1 1.045 0.01 . 1 . . . . 17 ILE HG12 . 34014 1 181 . 1 1 17 17 ILE HG13 H 1 1.045 0.01 . 1 . . . . 17 ILE HG13 . 34014 1 182 . 1 1 17 17 ILE HG21 H 1 0.326 0.01 . 1 . . . . 17 ILE HG21 . 34014 1 183 . 1 1 17 17 ILE HG22 H 1 0.326 0.01 . 1 . . . . 17 ILE HG22 . 34014 1 184 . 1 1 17 17 ILE HG23 H 1 0.326 0.01 . 1 . . . . 17 ILE HG23 . 34014 1 185 . 1 1 17 17 ILE HD11 H 1 0.811 0.01 . 1 . . . . 17 ILE HD11 . 34014 1 186 . 1 1 17 17 ILE HD12 H 1 0.811 0.01 . 1 . . . . 17 ILE HD12 . 34014 1 187 . 1 1 17 17 ILE HD13 H 1 0.811 0.01 . 1 . . . . 17 ILE HD13 . 34014 1 188 . 1 1 17 17 ILE CA C 13 56.875 0.2 . 1 . . . . 17 ILE CA . 34014 1 189 . 1 1 17 17 ILE CB C 13 38.674 0.2 . 1 . . . . 17 ILE CB . 34014 1 190 . 1 1 17 17 ILE CG1 C 13 24.598 0.2 . 1 . . . . 17 ILE CG1 . 34014 1 191 . 1 1 17 17 ILE CG2 C 13 15.058 0.2 . 1 . . . . 17 ILE CG2 . 34014 1 192 . 1 1 17 17 ILE CD1 C 13 10.183 0.2 . 1 . . . . 17 ILE CD1 . 34014 1 193 . 1 1 17 17 ILE N N 15 119.314 0.2 . 1 . . . . 17 ILE N . 34014 1 194 . 1 1 18 18 CYS H H 1 8.571 0.01 . 1 . . . . 18 CYS H . 34014 1 195 . 1 1 18 18 CYS HA H 1 5.220 0.01 . 1 . . . . 18 CYS HA . 34014 1 196 . 1 1 18 18 CYS HB2 H 1 2.831 0.01 . 1 . . . . 18 CYS HB2 . 34014 1 197 . 1 1 18 18 CYS HB3 H 1 2.831 0.01 . 1 . . . . 18 CYS HB3 . 34014 1 198 . 1 1 18 18 CYS CA C 13 51.783 0.2 . 1 . . . . 18 CYS CA . 34014 1 199 . 1 1 18 18 CYS CB C 13 37.977 0.2 . 1 . . . . 18 CYS CB . 34014 1 200 . 1 1 18 18 CYS N N 15 125.455 0.2 . 1 . . . . 18 CYS N . 34014 1 201 . 1 1 19 19 PHE H H 1 9.815 0.01 . 1 . . . . 19 PHE H . 34014 1 202 . 1 1 19 19 PHE HA H 1 4.821 0.01 . 1 . . . . 19 PHE HA . 34014 1 203 . 1 1 19 19 PHE HB2 H 1 3.071 0.01 . 1 . . . . 19 PHE HB2 . 34014 1 204 . 1 1 19 19 PHE HB3 H 1 2.817 0.01 . 1 . . . . 19 PHE HB3 . 34014 1 205 . 1 1 19 19 PHE HD1 H 1 7.151 0.01 . 1 . . . . 19 PHE HD1 . 34014 1 206 . 1 1 19 19 PHE HD2 H 1 7.151 0.01 . 1 . . . . 19 PHE HD2 . 34014 1 207 . 1 1 19 19 PHE HE1 H 1 6.808 0.01 . 1 . . . . 19 PHE HE1 . 34014 1 208 . 1 1 19 19 PHE HE2 H 1 6.808 0.01 . 1 . . . . 19 PHE HE2 . 34014 1 209 . 1 1 19 19 PHE HZ H 1 6.480 0.01 . 1 . . . . 19 PHE HZ . 34014 1 210 . 1 1 19 19 PHE CA C 13 52.612 0.2 . 1 . . . . 19 PHE CA . 34014 1 211 . 1 1 19 19 PHE CB C 13 40.386 0.2 . 1 . . . . 19 PHE CB . 34014 1 212 . 1 1 19 19 PHE CD1 C 13 129.433 0.2 . 1 . . . . 19 PHE CD1 . 34014 1 213 . 1 1 19 19 PHE CD2 C 13 129.433 0.2 . 1 . . . . 19 PHE CD2 . 34014 1 214 . 1 1 19 19 PHE CE1 C 13 128.080 0.2 . 1 . . . . 19 PHE CE1 . 34014 1 215 . 1 1 19 19 PHE CE2 C 13 128.080 0.2 . 1 . . . . 19 PHE CE2 . 34014 1 216 . 1 1 19 19 PHE CZ C 13 126.756 0.2 . 1 . . . . 19 PHE CZ . 34014 1 217 . 1 1 19 19 PHE N N 15 131.725 0.2 . 1 . . . . 19 PHE N . 34014 1 218 . 1 1 20 20 PRO HA H 1 4.677 0.01 . 1 . . . . 20 PRO HA . 34014 1 219 . 1 1 20 20 PRO HB2 H 1 2.169 0.01 . 1 . . . . 20 PRO HB2 . 34014 1 220 . 1 1 20 20 PRO HB3 H 1 2.169 0.01 . 1 . . . . 20 PRO HB3 . 34014 1 221 . 1 1 20 20 PRO HG2 H 1 2.064 0.01 . 1 . . . . 20 PRO HG2 . 34014 1 222 . 1 1 20 20 PRO HG3 H 1 2.064 0.01 . 1 . . . . 20 PRO HG3 . 34014 1 223 . 1 1 20 20 PRO HD2 H 1 3.775 0.01 . 1 . . . . 20 PRO HD2 . 34014 1 224 . 1 1 20 20 PRO HD3 H 1 3.709 0.01 . 1 . . . . 20 PRO HD3 . 34014 1 225 . 1 1 20 20 PRO CA C 13 60.406 0.2 . 1 . . . . 20 PRO CA . 34014 1 226 . 1 1 20 20 PRO CB C 13 28.232 0.2 . 1 . . . . 20 PRO CB . 34014 1 227 . 1 1 20 20 PRO CG C 13 24.434 0.2 . 1 . . . . 20 PRO CG . 34014 1 228 . 1 1 20 20 PRO CD C 13 47.673 0.2 . 1 . . . . 20 PRO CD . 34014 1 229 . 1 1 21 21 GLY H H 1 8.001 0.01 . 1 . . . . 21 GLY H . 34014 1 230 . 1 1 21 21 GLY HA2 H 1 4.206 0.01 . 1 . . . . 21 GLY HA2 . 34014 1 231 . 1 1 21 21 GLY HA3 H 1 3.892 0.01 . 1 . . . . 21 GLY HA3 . 34014 1 232 . 1 1 21 21 GLY CA C 13 42.288 0.2 . 1 . . . . 21 GLY CA . 34014 1 233 . 1 1 21 21 GLY N N 15 109.553 0.2 . 1 . . . . 21 GLY N . 34014 1 234 . 1 1 22 22 ILE H H 1 7.835 0.01 . 1 . . . . 22 ILE H . 34014 1 235 . 1 1 22 22 ILE HA H 1 4.419 0.01 . 1 . . . . 22 ILE HA . 34014 1 236 . 1 1 22 22 ILE HB H 1 1.929 0.01 . 1 . . . . 22 ILE HB . 34014 1 237 . 1 1 22 22 ILE HG12 H 1 1.300 0.01 . 1 . . . . 22 ILE HG12 . 34014 1 238 . 1 1 22 22 ILE HG13 H 1 1.161 0.01 . 1 . . . . 22 ILE HG13 . 34014 1 239 . 1 1 22 22 ILE HG21 H 1 0.939 0.01 . 1 . . . . 22 ILE HG21 . 34014 1 240 . 1 1 22 22 ILE HG22 H 1 0.939 0.01 . 1 . . . . 22 ILE HG22 . 34014 1 241 . 1 1 22 22 ILE HG23 H 1 0.939 0.01 . 1 . . . . 22 ILE HG23 . 34014 1 242 . 1 1 22 22 ILE HD11 H 1 0.840 0.01 . 1 . . . . 22 ILE HD11 . 34014 1 243 . 1 1 22 22 ILE HD12 H 1 0.840 0.01 . 1 . . . . 22 ILE HD12 . 34014 1 244 . 1 1 22 22 ILE HD13 H 1 0.840 0.01 . 1 . . . . 22 ILE HD13 . 34014 1 245 . 1 1 22 22 ILE CA C 13 57.663 0.2 . 1 . . . . 22 ILE CA . 34014 1 246 . 1 1 22 22 ILE CB C 13 37.337 0.2 . 1 . . . . 22 ILE CB . 34014 1 247 . 1 1 22 22 ILE CG1 C 13 23.721 0.2 . 1 . . . . 22 ILE CG1 . 34014 1 248 . 1 1 22 22 ILE CG2 C 13 14.870 0.2 . 1 . . . . 22 ILE CG2 . 34014 1 249 . 1 1 22 22 ILE CD1 C 13 10.268 0.2 . 1 . . . . 22 ILE CD1 . 34014 1 250 . 1 1 22 22 ILE N N 15 118.232 0.2 . 1 . . . . 22 ILE N . 34014 1 251 . 1 1 23 23 CYS H H 1 8.653 0.01 . 1 . . . . 23 CYS H . 34014 1 252 . 1 1 23 23 CYS HA H 1 4.230 0.01 . 1 . . . . 23 CYS HA . 34014 1 253 . 1 1 23 23 CYS HB2 H 1 2.750 0.01 . 1 . . . . 23 CYS HB2 . 34014 1 254 . 1 1 23 23 CYS HB3 H 1 2.476 0.01 . 1 . . . . 23 CYS HB3 . 34014 1 255 . 1 1 23 23 CYS CA C 13 50.918 0.2 . 1 . . . . 23 CYS CA . 34014 1 256 . 1 1 23 23 CYS CB C 13 36.430 0.2 . 1 . . . . 23 CYS CB . 34014 1 257 . 1 1 23 23 CYS N N 15 119.505 0.2 . 1 . . . . 23 CYS N . 34014 1 258 . 1 1 24 24 ARG H H 1 7.981 0.01 . 1 . . . . 24 ARG H . 34014 1 259 . 1 1 24 24 ARG HA H 1 4.574 0.01 . 1 . . . . 24 ARG HA . 34014 1 260 . 1 1 24 24 ARG HB2 H 1 1.815 0.01 . 1 . . . . 24 ARG HB2 . 34014 1 261 . 1 1 24 24 ARG HB3 H 1 1.815 0.01 . 1 . . . . 24 ARG HB3 . 34014 1 262 . 1 1 24 24 ARG HG2 H 1 1.612 0.01 . 1 . . . . 24 ARG HG2 . 34014 1 263 . 1 1 24 24 ARG HG3 H 1 1.609 0.01 . 1 . . . . 24 ARG HG3 . 34014 1 264 . 1 1 24 24 ARG HD2 H 1 3.184 0.01 . 1 . . . . 24 ARG HD2 . 34014 1 265 . 1 1 24 24 ARG HD3 H 1 3.184 0.01 . 1 . . . . 24 ARG HD3 . 34014 1 266 . 1 1 24 24 ARG HE H 1 7.210 0.01 . 1 . . . . 24 ARG HE . 34014 1 267 . 1 1 24 24 ARG CA C 13 51.319 0.2 . 1 . . . . 24 ARG CA . 34014 1 268 . 1 1 24 24 ARG CB C 13 29.307 0.2 . 1 . . . . 24 ARG CB . 34014 1 269 . 1 1 24 24 ARG CG C 13 24.411 0.2 . 1 . . . . 24 ARG CG . 34014 1 270 . 1 1 24 24 ARG CD C 13 40.541 0.2 . 1 . . . . 24 ARG CD . 34014 1 271 . 1 1 24 24 ARG N N 15 123.459 0.2 . 1 . . . . 24 ARG N . 34014 1 272 . 1 1 25 25 ARG HA H 1 4.294 0.01 . 1 . . . . 25 ARG HA . 34014 1 273 . 1 1 25 25 ARG HB2 H 1 1.742 0.01 . 1 . . . . 25 ARG HB2 . 34014 1 274 . 1 1 25 25 ARG HB3 H 1 1.742 0.01 . 1 . . . . 25 ARG HB3 . 34014 1 275 . 1 1 25 25 ARG HG2 H 1 1.566 0.01 . 1 . . . . 25 ARG HG2 . 34014 1 276 . 1 1 25 25 ARG HG3 H 1 1.561 0.01 . 1 . . . . 25 ARG HG3 . 34014 1 277 . 1 1 25 25 ARG HD2 H 1 3.089 0.01 . 1 . . . . 25 ARG HD2 . 34014 1 278 . 1 1 25 25 ARG HD3 H 1 3.089 0.01 . 1 . . . . 25 ARG HD3 . 34014 1 279 . 1 1 25 25 ARG HE H 1 7.131 0.01 . 1 . . . . 25 ARG HE . 34014 1 280 . 1 1 25 25 ARG CA C 13 53.161 0.2 . 1 . . . . 25 ARG CA . 34014 1 281 . 1 1 25 25 ARG CB C 13 26.641 0.2 . 1 . . . . 25 ARG CB . 34014 1 282 . 1 1 26 26 PRO HA H 1 4.447 0.01 . 1 . . . . 26 PRO HA . 34014 1 283 . 1 1 26 26 PRO HB2 H 1 2.282 0.01 . 1 . . . . 26 PRO HB2 . 34014 1 284 . 1 1 26 26 PRO HB3 H 1 1.861 0.01 . 1 . . . . 26 PRO HB3 . 34014 1 285 . 1 1 26 26 PRO HG2 H 1 2.105 0.01 . 1 . . . . 26 PRO HG2 . 34014 1 286 . 1 1 26 26 PRO HG3 H 1 1.072 0.01 . 1 . . . . 26 PRO HG3 . 34014 1 287 . 1 1 26 26 PRO HD2 H 1 3.514 0.01 . 1 . . . . 26 PRO HD2 . 34014 1 288 . 1 1 26 26 PRO HD3 H 1 3.514 0.01 . 1 . . . . 26 PRO HD3 . 34014 1 289 . 1 1 26 26 PRO CA C 13 61.318 0.2 . 1 . . . . 26 PRO CA . 34014 1 290 . 1 1 26 26 PRO CB C 13 29.346 0.2 . 1 . . . . 26 PRO CB . 34014 1 291 . 1 1 26 26 PRO CG C 13 24.390 0.2 . 1 . . . . 26 PRO CG . 34014 1 292 . 1 1 26 26 PRO CD C 13 47.561 0.2 . 1 . . . . 26 PRO CD . 34014 1 293 . 1 1 27 27 TYR H H 1 9.334 0.01 . 1 . . . . 27 TYR H . 34014 1 294 . 1 1 27 27 TYR HA H 1 5.048 0.01 . 1 . . . . 27 TYR HA . 34014 1 295 . 1 1 27 27 TYR HB2 H 1 3.036 0.01 . 1 . . . . 27 TYR HB2 . 34014 1 296 . 1 1 27 27 TYR HB3 H 1 2.680 0.01 . 1 . . . . 27 TYR HB3 . 34014 1 297 . 1 1 27 27 TYR HD1 H 1 6.936 0.01 . 1 . . . . 27 TYR HD1 . 34014 1 298 . 1 1 27 27 TYR HD2 H 1 6.936 0.01 . 1 . . . . 27 TYR HD2 . 34014 1 299 . 1 1 27 27 TYR HE1 H 1 6.872 0.01 . 1 . . . . 27 TYR HE1 . 34014 1 300 . 1 1 27 27 TYR HE2 H 1 6.872 0.01 . 1 . . . . 27 TYR HE2 . 34014 1 301 . 1 1 27 27 TYR CA C 13 55.703 0.2 . 1 . . . . 27 TYR CA . 34014 1 302 . 1 1 27 27 TYR CD1 C 13 130.296 0.2 . 1 . . . . 27 TYR CD1 . 34014 1 303 . 1 1 27 27 TYR CD2 C 13 130.296 0.2 . 1 . . . . 27 TYR CD2 . 34014 1 304 . 1 1 27 27 TYR CE1 C 13 115.857 0.2 . 1 . . . . 27 TYR CE1 . 34014 1 305 . 1 1 27 27 TYR CE2 C 13 115.857 0.2 . 1 . . . . 27 TYR CE2 . 34014 1 306 . 1 1 27 27 TYR N N 15 127.346 0.2 . 1 . . . . 27 TYR N . 34014 1 307 . 1 1 28 28 TYR H H 1 9.092 0.01 . 1 . . . . 28 TYR H . 34014 1 308 . 1 1 28 28 TYR HA H 1 4.891 0.01 . 1 . . . . 28 TYR HA . 34014 1 309 . 1 1 28 28 TYR HB2 H 1 3.076 0.01 . 1 . . . . 28 TYR HB2 . 34014 1 310 . 1 1 28 28 TYR HB3 H 1 2.968 0.01 . 1 . . . . 28 TYR HB3 . 34014 1 311 . 1 1 28 28 TYR HD1 H 1 6.994 0.01 . 1 . . . . 28 TYR HD1 . 34014 1 312 . 1 1 28 28 TYR HD2 H 1 6.994 0.01 . 1 . . . . 28 TYR HD2 . 34014 1 313 . 1 1 28 28 TYR HE1 H 1 6.585 0.01 . 1 . . . . 28 TYR HE1 . 34014 1 314 . 1 1 28 28 TYR HE2 H 1 6.585 0.01 . 1 . . . . 28 TYR HE2 . 34014 1 315 . 1 1 28 28 TYR CA C 13 53.173 0.2 . 1 . . . . 28 TYR CA . 34014 1 316 . 1 1 28 28 TYR CD1 C 13 131.434 0.2 . 1 . . . . 28 TYR CD1 . 34014 1 317 . 1 1 28 28 TYR CD2 C 13 131.434 0.2 . 1 . . . . 28 TYR CD2 . 34014 1 318 . 1 1 28 28 TYR CE1 C 13 115.047 0.2 . 1 . . . . 28 TYR CE1 . 34014 1 319 . 1 1 28 28 TYR CE2 C 13 115.047 0.2 . 1 . . . . 28 TYR CE2 . 34014 1 320 . 1 1 28 28 TYR N N 15 116.456 0.2 . 1 . . . . 28 TYR N . 34014 1 321 . 1 1 29 29 TRP H H 1 8.867 0.01 . 1 . . . . 29 TRP H . 34014 1 322 . 1 1 29 29 TRP HA H 1 4.710 0.01 . 1 . . . . 29 TRP HA . 34014 1 323 . 1 1 29 29 TRP HB2 H 1 3.373 0.01 . 1 . . . . 29 TRP HB2 . 34014 1 324 . 1 1 29 29 TRP HB3 H 1 3.307 0.01 . 1 . . . . 29 TRP HB3 . 34014 1 325 . 1 1 29 29 TRP HD1 H 1 7.429 0.01 . 1 . . . . 29 TRP HD1 . 34014 1 326 . 1 1 29 29 TRP HE1 H 1 10.209 0.01 . 1 . . . . 29 TRP HE1 . 34014 1 327 . 1 1 29 29 TRP HE3 H 1 7.463 0.01 . 1 . . . . 29 TRP HE3 . 34014 1 328 . 1 1 29 29 TRP HZ2 H 1 7.357 0.01 . 1 . . . . 29 TRP HZ2 . 34014 1 329 . 1 1 29 29 TRP HZ3 H 1 7.083 0.01 . 1 . . . . 29 TRP HZ3 . 34014 1 330 . 1 1 29 29 TRP HH2 H 1 7.189 0.01 . 1 . . . . 29 TRP HH2 . 34014 1 331 . 1 1 29 29 TRP CA C 13 57.954 0.2 . 1 . . . . 29 TRP CA . 34014 1 332 . 1 1 29 29 TRP CB C 13 28.171 0.2 . 1 . . . . 29 TRP CB . 34014 1 333 . 1 1 29 29 TRP CD1 C 13 125.639 0.2 . 1 . . . . 29 TRP CD1 . 34014 1 334 . 1 1 29 29 TRP CE3 C 13 118.393 0.2 . 1 . . . . 29 TRP CE3 . 34014 1 335 . 1 1 29 29 TRP CZ2 C 13 111.671 0.2 . 1 . . . . 29 TRP CZ2 . 34014 1 336 . 1 1 29 29 TRP CZ3 C 13 119.239 0.2 . 1 . . . . 29 TRP CZ3 . 34014 1 337 . 1 1 29 29 TRP CH2 C 13 121.867 0.2 . 1 . . . . 29 TRP CH2 . 34014 1 338 . 1 1 29 29 TRP N N 15 124.312 0.2 . 1 . . . . 29 TRP N . 34014 1 339 . 1 1 29 29 TRP NE1 N 15 131.779 0.2 . 1 . . . . 29 TRP NE1 . 34014 1 340 . 1 1 30 30 ILE H H 1 8.621 0.01 . 1 . . . . 30 ILE H . 34014 1 341 . 1 1 30 30 ILE HA H 1 4.561 0.01 . 1 . . . . 30 ILE HA . 34014 1 342 . 1 1 30 30 ILE HB H 1 1.940 0.01 . 1 . . . . 30 ILE HB . 34014 1 343 . 1 1 30 30 ILE HG12 H 1 0.514 0.01 . 1 . . . . 30 ILE HG12 . 34014 1 344 . 1 1 30 30 ILE HG13 H 1 0.514 0.01 . 1 . . . . 30 ILE HG13 . 34014 1 345 . 1 1 30 30 ILE HG21 H 1 0.827 0.01 . 1 . . . . 30 ILE HG21 . 34014 1 346 . 1 1 30 30 ILE HG22 H 1 0.827 0.01 . 1 . . . . 30 ILE HG22 . 34014 1 347 . 1 1 30 30 ILE HG23 H 1 0.827 0.01 . 1 . . . . 30 ILE HG23 . 34014 1 348 . 1 1 30 30 ILE HD11 H 1 0.617 0.01 . 1 . . . . 30 ILE HD11 . 34014 1 349 . 1 1 30 30 ILE HD12 H 1 0.617 0.01 . 1 . . . . 30 ILE HD12 . 34014 1 350 . 1 1 30 30 ILE HD13 H 1 0.617 0.01 . 1 . . . . 30 ILE HD13 . 34014 1 351 . 1 1 30 30 ILE CA C 13 58.257 0.2 . 1 . . . . 30 ILE CA . 34014 1 352 . 1 1 30 30 ILE CB C 13 37.670 0.2 . 1 . . . . 30 ILE CB . 34014 1 353 . 1 1 30 30 ILE CG1 C 13 23.520 0.2 . 1 . . . . 30 ILE CG1 . 34014 1 354 . 1 1 30 30 ILE CG2 C 13 16.108 0.2 . 1 . . . . 30 ILE CG2 . 34014 1 355 . 1 1 30 30 ILE CD1 C 13 12.179 0.2 . 1 . . . . 30 ILE CD1 . 34014 1 356 . 1 1 30 30 ILE N N 15 118.022 0.2 . 1 . . . . 30 ILE N . 34014 1 357 . 1 1 31 31 GLY H H 1 5.910 0.01 . 1 . . . . 31 GLY H . 34014 1 358 . 1 1 31 31 GLY HA2 H 1 3.718 0.01 . 1 . . . . 31 GLY HA2 . 34014 1 359 . 1 1 31 31 GLY HA3 H 1 2.980 0.01 . 1 . . . . 31 GLY HA3 . 34014 1 360 . 1 1 32 32 THR H H 1 8.265 0.01 . 1 . . . . 32 THR H . 34014 1 361 . 1 1 32 32 THR HA H 1 4.956 0.01 . 1 . . . . 32 THR HA . 34014 1 362 . 1 1 32 32 THR HB H 1 4.317 0.01 . 1 . . . . 32 THR HB . 34014 1 363 . 1 1 32 32 THR HG21 H 1 1.535 0.01 . 1 . . . . 32 THR HG21 . 34014 1 364 . 1 1 32 32 THR HG22 H 1 1.535 0.01 . 1 . . . . 32 THR HG22 . 34014 1 365 . 1 1 32 32 THR HG23 H 1 1.535 0.01 . 1 . . . . 32 THR HG23 . 34014 1 366 . 1 1 32 32 THR CA C 13 57.678 0.2 . 1 . . . . 32 THR CA . 34014 1 367 . 1 1 32 32 THR CB C 13 68.746 0.2 . 1 . . . . 32 THR CB . 34014 1 368 . 1 1 32 32 THR CG2 C 13 18.914 0.2 . 1 . . . . 32 THR CG2 . 34014 1 369 . 1 1 32 32 THR N N 15 110.239 0.2 . 1 . . . . 32 THR N . 34014 1 370 . 1 1 33 33 CYS H H 1 7.829 0.01 . 1 . . . . 33 CYS H . 34014 1 371 . 1 1 33 33 CYS HA H 1 4.852 0.01 . 1 . . . . 33 CYS HA . 34014 1 372 . 1 1 33 33 CYS HB2 H 1 3.500 0.01 . 1 . . . . 33 CYS HB2 . 34014 1 373 . 1 1 33 33 CYS HB3 H 1 3.264 0.01 . 1 . . . . 33 CYS HB3 . 34014 1 374 . 1 1 33 33 CYS CA C 13 54.044 0.2 . 1 . . . . 33 CYS CA . 34014 1 375 . 1 1 33 33 CYS N N 15 114.880 0.2 . 1 . . . . 33 CYS N . 34014 1 376 . 1 1 34 34 ASN H H 1 9.223 0.01 . 1 . . . . 34 ASN H . 34014 1 377 . 1 1 34 34 ASN HA H 1 4.390 0.01 . 1 . . . . 34 ASN HA . 34014 1 378 . 1 1 34 34 ASN HB2 H 1 3.040 0.01 . 1 . . . . 34 ASN HB2 . 34014 1 379 . 1 1 34 34 ASN HB3 H 1 2.582 0.01 . 1 . . . . 34 ASN HB3 . 34014 1 380 . 1 1 34 34 ASN HD21 H 1 7.504 0.01 . 1 . . . . 34 ASN HD21 . 34014 1 381 . 1 1 34 34 ASN HD22 H 1 6.879 0.01 . 1 . . . . 34 ASN HD22 . 34014 1 382 . 1 1 34 34 ASN CA C 13 51.260 0.2 . 1 . . . . 34 ASN CA . 34014 1 383 . 1 1 34 34 ASN CB C 13 34.391 0.2 . 1 . . . . 34 ASN CB . 34014 1 384 . 1 1 34 34 ASN N N 15 119.258 0.2 . 1 . . . . 34 ASN N . 34014 1 385 . 1 1 34 34 ASN ND2 N 15 112.686 0.2 . 1 . . . . 34 ASN ND2 . 34014 1 386 . 1 1 35 35 ASN H H 1 8.950 0.01 . 1 . . . . 35 ASN H . 34014 1 387 . 1 1 35 35 ASN HA H 1 4.328 0.01 . 1 . . . . 35 ASN HA . 34014 1 388 . 1 1 35 35 ASN HB2 H 1 3.053 0.01 . 1 . . . . 35 ASN HB2 . 34014 1 389 . 1 1 35 35 ASN HB3 H 1 2.827 0.01 . 1 . . . . 35 ASN HB3 . 34014 1 390 . 1 1 35 35 ASN HD21 H 1 7.557 0.01 . 1 . . . . 35 ASN HD21 . 34014 1 391 . 1 1 35 35 ASN HD22 H 1 6.879 0.01 . 1 . . . . 35 ASN HD22 . 34014 1 392 . 1 1 35 35 ASN CA C 13 51.620 0.2 . 1 . . . . 35 ASN CA . 34014 1 393 . 1 1 35 35 ASN CB C 13 34.709 0.2 . 1 . . . . 35 ASN CB . 34014 1 394 . 1 1 35 35 ASN N N 15 115.216 0.2 . 1 . . . . 35 ASN N . 34014 1 395 . 1 1 35 35 ASN ND2 N 15 113.198 0.2 . 1 . . . . 35 ASN ND2 . 34014 1 396 . 1 1 36 36 GLY H H 1 7.800 0.01 . 1 . . . . 36 GLY H . 34014 1 397 . 1 1 36 36 GLY HA2 H 1 4.381 0.01 . 1 . . . . 36 GLY HA2 . 34014 1 398 . 1 1 36 36 GLY HA3 H 1 3.613 0.01 . 1 . . . . 36 GLY HA3 . 34014 1 399 . 1 1 36 36 GLY N N 15 104.391 0.2 . 1 . . . . 36 GLY N . 34014 1 400 . 1 1 37 37 ILE H H 1 7.509 0.01 . 1 . . . . 37 ILE H . 34014 1 401 . 1 1 37 37 ILE HA H 1 4.391 0.01 . 1 . . . . 37 ILE HA . 34014 1 402 . 1 1 37 37 ILE HB H 1 2.128 0.01 . 1 . . . . 37 ILE HB . 34014 1 403 . 1 1 37 37 ILE HG12 H 1 1.491 0.01 . 1 . . . . 37 ILE HG12 . 34014 1 404 . 1 1 37 37 ILE HG13 H 1 1.366 0.01 . 1 . . . . 37 ILE HG13 . 34014 1 405 . 1 1 37 37 ILE HG21 H 1 0.979 0.01 . 1 . . . . 37 ILE HG21 . 34014 1 406 . 1 1 37 37 ILE HG22 H 1 0.979 0.01 . 1 . . . . 37 ILE HG22 . 34014 1 407 . 1 1 37 37 ILE HG23 H 1 0.979 0.01 . 1 . . . . 37 ILE HG23 . 34014 1 408 . 1 1 37 37 ILE HD11 H 1 0.889 0.01 . 1 . . . . 37 ILE HD11 . 34014 1 409 . 1 1 37 37 ILE HD12 H 1 0.889 0.01 . 1 . . . . 37 ILE HD12 . 34014 1 410 . 1 1 37 37 ILE HD13 H 1 0.889 0.01 . 1 . . . . 37 ILE HD13 . 34014 1 411 . 1 1 37 37 ILE CA C 13 59.028 0.2 . 1 . . . . 37 ILE CA . 34014 1 412 . 1 1 37 37 ILE CB C 13 36.201 0.2 . 1 . . . . 37 ILE CB . 34014 1 413 . 1 1 37 37 ILE CG1 C 13 24.257 0.2 . 1 . . . . 37 ILE CG1 . 34014 1 414 . 1 1 37 37 ILE CG2 C 13 14.933 0.2 . 1 . . . . 37 ILE CG2 . 34014 1 415 . 1 1 37 37 ILE CD1 C 13 10.247 0.2 . 1 . . . . 37 ILE CD1 . 34014 1 416 . 1 1 37 37 ILE N N 15 117.474 0.2 . 1 . . . . 37 ILE N . 34014 1 417 . 1 1 38 38 GLY H H 1 8.245 0.01 . 1 . . . . 38 GLY H . 34014 1 418 . 1 1 38 38 GLY HA2 H 1 4.620 0.01 . 1 . . . . 38 GLY HA2 . 34014 1 419 . 1 1 38 38 GLY HA3 H 1 3.709 0.01 . 1 . . . . 38 GLY HA3 . 34014 1 420 . 1 1 38 38 GLY N N 15 109.137 0.2 . 1 . . . . 38 GLY N . 34014 1 421 . 1 1 39 39 SER H H 1 8.966 0.01 . 1 . . . . 39 SER H . 34014 1 422 . 1 1 39 39 SER HA H 1 4.837 0.01 . 1 . . . . 39 SER HA . 34014 1 423 . 1 1 39 39 SER HB2 H 1 4.009 0.01 . 1 . . . . 39 SER HB2 . 34014 1 424 . 1 1 39 39 SER HB3 H 1 3.937 0.01 . 1 . . . . 39 SER HB3 . 34014 1 425 . 1 1 39 39 SER HG H 1 5.761 0.01 . 1 . . . . 39 SER HG . 34014 1 426 . 1 1 39 39 SER CB C 13 63.056 0.2 . 1 . . . . 39 SER CB . 34014 1 427 . 1 1 39 39 SER N N 15 117.008 0.2 . 1 . . . . 39 SER N . 34014 1 428 . 1 1 40 40 CYS H H 1 8.801 0.01 . 1 . . . . 40 CYS H . 34014 1 429 . 1 1 40 40 CYS HA H 1 4.804 0.01 . 1 . . . . 40 CYS HA . 34014 1 430 . 1 1 40 40 CYS HB2 H 1 2.214 0.01 . 1 . . . . 40 CYS HB2 . 34014 1 431 . 1 1 40 40 CYS HB3 H 1 2.093 0.01 . 1 . . . . 40 CYS HB3 . 34014 1 432 . 1 1 40 40 CYS N N 15 125.428 0.2 . 1 . . . . 40 CYS N . 34014 1 433 . 1 1 41 41 CYS H H 1 9.246 0.01 . 1 . . . . 41 CYS H . 34014 1 434 . 1 1 41 41 CYS HA H 1 5.535 0.01 . 1 . . . . 41 CYS HA . 34014 1 435 . 1 1 41 41 CYS HB2 H 1 2.990 0.01 . 1 . . . . 41 CYS HB2 . 34014 1 436 . 1 1 41 41 CYS HB3 H 1 2.686 0.01 . 1 . . . . 41 CYS HB3 . 34014 1 437 . 1 1 41 41 CYS CA C 13 49.756 0.2 . 1 . . . . 41 CYS CA . 34014 1 438 . 1 1 41 41 CYS N N 15 127.164 0.2 . 1 . . . . 41 CYS N . 34014 1 439 . 1 1 42 42 ALA H H 1 9.042 0.01 . 1 . . . . 42 ALA H . 34014 1 440 . 1 1 42 42 ALA HA H 1 4.927 0.01 . 1 . . . . 42 ALA HA . 34014 1 441 . 1 1 42 42 ALA HB1 H 1 1.070 0.01 . 1 . . . . 42 ALA HB1 . 34014 1 442 . 1 1 42 42 ALA HB2 H 1 1.070 0.01 . 1 . . . . 42 ALA HB2 . 34014 1 443 . 1 1 42 42 ALA HB3 H 1 1.070 0.01 . 1 . . . . 42 ALA HB3 . 34014 1 444 . 1 1 42 42 ALA CA C 13 47.606 0.2 . 1 . . . . 42 ALA CA . 34014 1 445 . 1 1 42 42 ALA CB C 13 19.585 0.2 . 1 . . . . 42 ALA CB . 34014 1 446 . 1 1 42 42 ALA N N 15 125.603 0.2 . 1 . . . . 42 ALA N . 34014 1 447 . 1 1 43 43 ARG H H 1 8.710 0.01 . 1 . . . . 43 ARG H . 34014 1 448 . 1 1 43 43 ARG HA H 1 4.155 0.01 . 1 . . . . 43 ARG HA . 34014 1 449 . 1 1 43 43 ARG HB2 H 1 1.517 0.01 . 1 . . . . 43 ARG HB2 . 34014 1 450 . 1 1 43 43 ARG HB3 H 1 1.442 0.01 . 1 . . . . 43 ARG HB3 . 34014 1 451 . 1 1 43 43 ARG HG2 H 1 1.277 0.01 . 1 . . . . 43 ARG HG2 . 34014 1 452 . 1 1 43 43 ARG HG3 H 1 1.069 0.01 . 1 . . . . 43 ARG HG3 . 34014 1 453 . 1 1 43 43 ARG HD2 H 1 2.820 0.01 . 1 . . . . 43 ARG HD2 . 34014 1 454 . 1 1 43 43 ARG HD3 H 1 2.757 0.01 . 1 . . . . 43 ARG HD3 . 34014 1 455 . 1 1 43 43 ARG HE H 1 7.006 0.01 . 1 . . . . 43 ARG HE . 34014 1 456 . 1 1 43 43 ARG CG C 13 24.517 0.2 . 1 . . . . 43 ARG CG . 34014 1 457 . 1 1 43 43 ARG CD C 13 40.230 0.2 . 1 . . . . 43 ARG CD . 34014 1 458 . 1 1 43 43 ARG N N 15 119.494 0.2 . 1 . . . . 43 ARG N . 34014 1 459 . 1 1 44 44 GLY H H 1 8.465 0.01 . 1 . . . . 44 GLY H . 34014 1 460 . 1 1 44 44 GLY HA2 H 1 4.224 0.01 . 1 . . . . 44 GLY HA2 . 34014 1 461 . 1 1 44 44 GLY HA3 H 1 3.888 0.01 . 1 . . . . 44 GLY HA3 . 34014 1 462 . 1 1 44 44 GLY CA C 13 42.225 0.2 . 1 . . . . 44 GLY CA . 34014 1 463 . 1 1 44 44 GLY N N 15 112.215 0.2 . 1 . . . . 44 GLY N . 34014 1 464 . 1 1 45 45 TRP H H 1 8.145 0.01 . 1 . . . . 45 TRP H . 34014 1 465 . 1 1 45 45 TRP HA H 1 4.584 0.01 . 1 . . . . 45 TRP HA . 34014 1 466 . 1 1 45 45 TRP HB2 H 1 3.255 0.01 . 1 . . . . 45 TRP HB2 . 34014 1 467 . 1 1 45 45 TRP HB3 H 1 3.184 0.01 . 1 . . . . 45 TRP HB3 . 34014 1 468 . 1 1 45 45 TRP HD1 H 1 7.225 0.01 . 1 . . . . 45 TRP HD1 . 34014 1 469 . 1 1 45 45 TRP HE1 H 1 10.095 0.01 . 1 . . . . 45 TRP HE1 . 34014 1 470 . 1 1 45 45 TRP HE3 H 1 7.565 0.01 . 1 . . . . 45 TRP HE3 . 34014 1 471 . 1 1 45 45 TRP HZ2 H 1 7.466 0.01 . 1 . . . . 45 TRP HZ2 . 34014 1 472 . 1 1 45 45 TRP HZ3 H 1 7.069 0.01 . 1 . . . . 45 TRP HZ3 . 34014 1 473 . 1 1 45 45 TRP HH2 H 1 7.191 0.01 . 1 . . . . 45 TRP HH2 . 34014 1 474 . 1 1 45 45 TRP CA C 13 54.786 0.2 . 1 . . . . 45 TRP CA . 34014 1 475 . 1 1 45 45 TRP CB C 13 27.140 0.2 . 1 . . . . 45 TRP CB . 34014 1 476 . 1 1 45 45 TRP CD1 C 13 124.518 0.2 . 1 . . . . 45 TRP CD1 . 34014 1 477 . 1 1 45 45 TRP CE3 C 13 118.143 0.2 . 1 . . . . 45 TRP CE3 . 34014 1 478 . 1 1 45 45 TRP CZ2 C 13 111.843 0.2 . 1 . . . . 45 TRP CZ2 . 34014 1 479 . 1 1 45 45 TRP CZ3 C 13 119.239 0.2 . 1 . . . . 45 TRP CZ3 . 34014 1 480 . 1 1 45 45 TRP CH2 C 13 121.867 0.2 . 1 . . . . 45 TRP CH2 . 34014 1 481 . 1 1 45 45 TRP N N 15 120.831 0.2 . 1 . . . . 45 TRP N . 34014 1 482 . 1 1 45 45 TRP NE1 N 15 129.415 0.2 . 1 . . . . 45 TRP NE1 . 34014 1 483 . 1 1 46 46 ARG H H 1 7.973 0.01 . 1 . . . . 46 ARG H . 34014 1 484 . 1 1 46 46 ARG HA H 1 4.238 0.01 . 1 . . . . 46 ARG HA . 34014 1 485 . 1 1 46 46 ARG HB2 H 1 1.734 0.01 . 1 . . . . 46 ARG HB2 . 34014 1 486 . 1 1 46 46 ARG HB3 H 1 1.546 0.01 . 1 . . . . 46 ARG HB3 . 34014 1 487 . 1 1 46 46 ARG HG2 H 1 1.366 0.01 . 1 . . . . 46 ARG HG2 . 34014 1 488 . 1 1 46 46 ARG HG3 H 1 1.366 0.01 . 1 . . . . 46 ARG HG3 . 34014 1 489 . 1 1 46 46 ARG HD2 H 1 3.033 0.01 . 1 . . . . 46 ARG HD2 . 34014 1 490 . 1 1 46 46 ARG HD3 H 1 3.033 0.01 . 1 . . . . 46 ARG HD3 . 34014 1 491 . 1 1 46 46 ARG HE H 1 7.064 0.01 . 1 . . . . 46 ARG HE . 34014 1 492 . 1 1 46 46 ARG CB C 13 28.275 0.2 . 1 . . . . 46 ARG CB . 34014 1 493 . 1 1 46 46 ARG CG C 13 24.034 0.2 . 1 . . . . 46 ARG CG . 34014 1 494 . 1 1 46 46 ARG CD C 13 40.493 0.2 . 1 . . . . 46 ARG CD . 34014 1 495 . 1 1 46 46 ARG N N 15 122.395 0.2 . 1 . . . . 46 ARG N . 34014 1 496 . 1 1 47 47 SER H H 1 7.857 0.01 . 1 . . . . 47 SER H . 34014 1 497 . 1 1 47 47 SER HA H 1 4.154 0.01 . 1 . . . . 47 SER HA . 34014 1 498 . 1 1 47 47 SER HB2 H 1 3.814 0.01 . 1 . . . . 47 SER HB2 . 34014 1 499 . 1 1 47 47 SER HB3 H 1 3.814 0.01 . 1 . . . . 47 SER HB3 . 34014 1 500 . 1 1 47 47 SER CA C 13 57.254 0.2 . 1 . . . . 47 SER CA . 34014 1 501 . 1 1 47 47 SER CB C 13 61.971 0.2 . 1 . . . . 47 SER CB . 34014 1 502 . 1 1 47 47 SER N N 15 122.525 0.2 . 1 . . . . 47 SER N . 34014 1 stop_ save_