data_34153 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34153 _Entry.Title ; M. tuberculosis [4Fe-4S] protein WhiB1 is a four-helix bundle that forms a NO-sensitive complex with sigmaA and regulates the major virulence factor ESX-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-25 _Entry.Accession_date 2017-06-25 _Entry.Last_release_date 2017-07-07 _Entry.Original_release_date 2017-07-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.10 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 M. Williamson M. P. . . 34153 2 J. Green J. . . . 34153 3 A. Hounslow A. M. . . 34153 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'SIGNALING PROTEIN' . 34153 'Wbl protein' . 34153 iron-sulfur . 34153 'nitric oxide' . 34153 sigmaA . 34153 tuberculosis . 34153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 322 34153 '15N chemical shifts' 86 34153 '1H chemical shifts' 449 34153 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-12-26 . original BMRB . 34153 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OAY 'BMRB Entry Tracking System' 34153 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34153 _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 ; M. tuberculosis [4Fe-4S] protein WhiB1 is a four-helix bundle that forms a NO-sensitive complex with sigmaA and regulates the major virulence factor ESX-1 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'in preparation' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Kudhair B. K. . . 34153 1 2 A. Hounslow A. M. . . 34153 1 3 M. Rolfe M. D. . . 34153 1 4 J. Crack J. C. . . 34153 1 5 D. Hunt D. M. . . 34153 1 6 R. Buxton R. S. . . 34153 1 7 L. Smith L. J. . . 34153 1 8 N. 'Le Brun' N. E. . . 34153 1 9 M. Williamson M. P. . . 34153 1 10 J. Green J. . . . 34153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34153 _Assembly.ID 1 _Assembly.Name 'Transcriptional regulator WhiB1' _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 'not known' _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 . . . . . . 34153 1 2 entity_2 2 $entity_SF4 B A no . . . . . . 34153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34153 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Transcriptional regulator WhiB1' _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 ; AGENLYFQGAMDWRHKAVCR DEDPELFFPVGNSGPALAQI ADAKLVCNRCPVTTECLSWA LNTGQDSGVWGGMSEDERRA LKRRNARTKARTGV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not known' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10383.681 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The sequence provided begins 9 residues before the start of the folded protein' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -9 ALA . 34153 1 2 -8 GLY . 34153 1 3 -7 GLU . 34153 1 4 -6 ASN . 34153 1 5 -5 LEU . 34153 1 6 -4 TYR . 34153 1 7 -3 PHE . 34153 1 8 -2 GLN . 34153 1 9 -1 GLY . 34153 1 10 0 ALA . 34153 1 11 1 MET . 34153 1 12 2 ASP . 34153 1 13 3 TRP . 34153 1 14 4 ARG . 34153 1 15 5 HIS . 34153 1 16 6 LYS . 34153 1 17 7 ALA . 34153 1 18 8 VAL . 34153 1 19 9 CYS . 34153 1 20 10 ARG . 34153 1 21 11 ASP . 34153 1 22 12 GLU . 34153 1 23 13 ASP . 34153 1 24 14 PRO . 34153 1 25 15 GLU . 34153 1 26 16 LEU . 34153 1 27 17 PHE . 34153 1 28 18 PHE . 34153 1 29 19 PRO . 34153 1 30 20 VAL . 34153 1 31 21 GLY . 34153 1 32 22 ASN . 34153 1 33 23 SER . 34153 1 34 24 GLY . 34153 1 35 25 PRO . 34153 1 36 26 ALA . 34153 1 37 27 LEU . 34153 1 38 28 ALA . 34153 1 39 29 GLN . 34153 1 40 30 ILE . 34153 1 41 31 ALA . 34153 1 42 32 ASP . 34153 1 43 33 ALA . 34153 1 44 34 LYS . 34153 1 45 35 LEU . 34153 1 46 36 VAL . 34153 1 47 37 CYS . 34153 1 48 38 ASN . 34153 1 49 39 ARG . 34153 1 50 40 CYS . 34153 1 51 41 PRO . 34153 1 52 42 VAL . 34153 1 53 43 THR . 34153 1 54 44 THR . 34153 1 55 45 GLU . 34153 1 56 46 CYS . 34153 1 57 47 LEU . 34153 1 58 48 SER . 34153 1 59 49 TRP . 34153 1 60 50 ALA . 34153 1 61 51 LEU . 34153 1 62 52 ASN . 34153 1 63 53 THR . 34153 1 64 54 GLY . 34153 1 65 55 GLN . 34153 1 66 56 ASP . 34153 1 67 57 SER . 34153 1 68 58 GLY . 34153 1 69 59 VAL . 34153 1 70 60 TRP . 34153 1 71 61 GLY . 34153 1 72 62 GLY . 34153 1 73 63 MET . 34153 1 74 64 SER . 34153 1 75 65 GLU . 34153 1 76 66 ASP . 34153 1 77 67 GLU . 34153 1 78 68 ARG . 34153 1 79 69 ARG . 34153 1 80 70 ALA . 34153 1 81 71 LEU . 34153 1 82 72 LYS . 34153 1 83 73 ARG . 34153 1 84 74 ARG . 34153 1 85 75 ASN . 34153 1 86 76 ALA . 34153 1 87 77 ARG . 34153 1 88 78 THR . 34153 1 89 79 LYS . 34153 1 90 80 ALA . 34153 1 91 81 ARG . 34153 1 92 82 THR . 34153 1 93 83 GLY . 34153 1 94 84 VAL . 34153 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 . ALA 1 1 34153 1 . GLY 2 2 34153 1 . GLU 3 3 34153 1 . ASN 4 4 34153 1 . LEU 5 5 34153 1 . TYR 6 6 34153 1 . PHE 7 7 34153 1 . GLN 8 8 34153 1 . GLY 9 9 34153 1 . ALA 10 10 34153 1 . MET 11 11 34153 1 . ASP 12 12 34153 1 . TRP 13 13 34153 1 . ARG 14 14 34153 1 . HIS 15 15 34153 1 . LYS 16 16 34153 1 . ALA 17 17 34153 1 . VAL 18 18 34153 1 . CYS 19 19 34153 1 . ARG 20 20 34153 1 . ASP 21 21 34153 1 . GLU 22 22 34153 1 . ASP 23 23 34153 1 . PRO 24 24 34153 1 . GLU 25 25 34153 1 . LEU 26 26 34153 1 . PHE 27 27 34153 1 . PHE 28 28 34153 1 . PRO 29 29 34153 1 . VAL 30 30 34153 1 . GLY 31 31 34153 1 . ASN 32 32 34153 1 . SER 33 33 34153 1 . GLY 34 34 34153 1 . PRO 35 35 34153 1 . ALA 36 36 34153 1 . LEU 37 37 34153 1 . ALA 38 38 34153 1 . GLN 39 39 34153 1 . ILE 40 40 34153 1 . ALA 41 41 34153 1 . ASP 42 42 34153 1 . ALA 43 43 34153 1 . LYS 44 44 34153 1 . LEU 45 45 34153 1 . VAL 46 46 34153 1 . CYS 47 47 34153 1 . ASN 48 48 34153 1 . ARG 49 49 34153 1 . CYS 50 50 34153 1 . PRO 51 51 34153 1 . VAL 52 52 34153 1 . THR 53 53 34153 1 . THR 54 54 34153 1 . GLU 55 55 34153 1 . CYS 56 56 34153 1 . LEU 57 57 34153 1 . SER 58 58 34153 1 . TRP 59 59 34153 1 . ALA 60 60 34153 1 . LEU 61 61 34153 1 . ASN 62 62 34153 1 . THR 63 63 34153 1 . GLY 64 64 34153 1 . GLN 65 65 34153 1 . ASP 66 66 34153 1 . SER 67 67 34153 1 . GLY 68 68 34153 1 . VAL 69 69 34153 1 . TRP 70 70 34153 1 . GLY 71 71 34153 1 . GLY 72 72 34153 1 . MET 73 73 34153 1 . SER 74 74 34153 1 . GLU 75 75 34153 1 . ASP 76 76 34153 1 . GLU 77 77 34153 1 . ARG 78 78 34153 1 . ARG 79 79 34153 1 . ALA 80 80 34153 1 . LEU 81 81 34153 1 . LYS 82 82 34153 1 . ARG 83 83 34153 1 . ARG 84 84 34153 1 . ASN 85 85 34153 1 . ALA 86 86 34153 1 . ARG 87 87 34153 1 . THR 88 88 34153 1 . LYS 89 89 34153 1 . ALA 90 90 34153 1 . ARG 91 91 34153 1 . THR 92 92 34153 1 . GLY 93 93 34153 1 . VAL 94 94 34153 1 stop_ save_ save_entity_SF4 _Entity.Sf_category entity _Entity.Sf_framecode entity_SF4 _Entity.Entry_ID 34153 _Entity.ID 2 _Entity.BMRB_code SF4 _Entity.Name 'IRON/SULFUR CLUSTER' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID SF4 _Entity.Nonpolymer_comp_label $chem_comp_SF4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 351.640 _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 'IRON/SULFUR CLUSTER' BMRB 34153 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'IRON/SULFUR CLUSTER' BMRB 34153 2 SF4 'Three letter code' 34153 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SF4 $chem_comp_SF4 34153 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34153 _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 . 83332 organism . 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium 'Mycobacterium tuberculosis' . . . . . . . . . . . 'whiB1, Rv3219' . 34153 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 34153 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Mycobacterium smegmatis' . . 1772 Mycobacterium smegmatis . . . . . . . . . . 34153 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SF4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SF4 _Chem_comp.Entry_ID 34153 _Chem_comp.ID SF4 _Chem_comp.Provenance PDB _Chem_comp.Name 'IRON/SULFUR CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SF4 _Chem_comp.PDB_code SF4 _Chem_comp.Ambiguous_flag yes _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 FS4 _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SF4 _Chem_comp.Number_atoms_all 8 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe4 S4' _Chem_comp.Formula_weight 351.640 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4 InChI InChI 1.02b 34153 SF4 LJBDFODJNLIPKO-VKOJMFJBAC InChIKey InChI 1.02b 34153 SF4 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25 SMILES CACTVS 3.341 34153 SF4 S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25 SMILES_CANONICAL CACTVS 3.341 34153 SF4 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45 SMILES 'OpenEye OEToolkits' 1.5.0 34153 SF4 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34153 SF4 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 FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 40.971 . -0.019 . 22.669 . -0.156 1.184 1.474 1 . 34153 SF4 FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 39.556 . 2.319 . 22.804 . 1.455 -1.182 0.289 2 . 34153 SF4 FE3 FE3 FE3 FE3 . FE . . N 0 . . . 0 no no . . . . 42.077 . 2.161 . 23.861 . 0.302 0.999 -1.584 3 . 34153 SF4 FE4 FE4 FE4 FE4 . FE . . N 0 . . . 0 no no . . . . 41.784 . 2.135 . 21.145 . -1.601 -1.001 -0.180 4 . 34153 SF4 S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 41.280 . 3.945 . 22.608 . 0.156 -1.184 -1.474 5 . 34153 SF4 S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 43.172 . 0.784 . 22.346 . -1.455 1.182 -0.289 6 . 34153 SF4 S3 S3 S3 S3 . S . . N 0 . . . 1 no no . . . . 39.722 . 0.875 . 20.827 . -0.302 -0.999 1.584 7 . 34153 SF4 S4 S4 S4 S4 . S . . N 0 . . . 1 no no . . . . 40.141 . 1.060 . 24.575 . 1.601 1.001 0.180 8 . 34153 SF4 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 FE1 S2 no N 1 . 34153 SF4 2 . SING FE1 S3 no N 2 . 34153 SF4 3 . SING FE1 S4 no N 3 . 34153 SF4 4 . SING FE2 S1 no N 4 . 34153 SF4 5 . SING FE2 S3 no N 5 . 34153 SF4 6 . SING FE2 S4 no N 6 . 34153 SF4 7 . SING FE3 S1 no N 7 . 34153 SF4 8 . SING FE3 S2 no N 8 . 34153 SF4 9 . SING FE3 S4 no N 9 . 34153 SF4 10 . SING FE4 S1 no N 10 . 34153 SF4 11 . SING FE4 S2 no N 11 . 34153 SF4 12 . SING FE4 S3 no N 12 . 34153 SF4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34153 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM WhiB1 protein, 25 mM sodium phosphate, 250 mM sodium chloride, 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 'WhiB1 protein' 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 34153 1 2 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 34153 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34153 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 34153 _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' 300 . mM 34153 1 pH 7.0 0.05 pH 34153 1 pressure 1 . atm 34153 1 temperature 298 . K 34153 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34153 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34153 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34153 1 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 34153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34153 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34153 _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 Avance . 800 . . . 34153 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 34153 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 34153 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 2 HN(CA)CO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 6 HNCA(N)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 8 CCH-TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34153 1 10 HBCB(CGCD)HD no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34153 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 34153 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34153 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34153 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34153 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 34153 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '3D HNCO' . . . 34153 1 2 HN(CA)CO . . . 34153 1 3 '3D HNCA' . . . 34153 1 4 '3D HN(CO)CA' . . . 34153 1 5 '3D HNCACB' . . . 34153 1 6 HNCA(N)NH . . . 34153 1 7 '3D CBCA(CO)NH' . . . 34153 1 8 CCH-TOCSY . . . 34153 1 9 '3D HCCH-TOCSY' . . . 34153 1 10 HBCB(CGCD)HD . . . 34153 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 7.880 0.005 . 1 . . . . A -9 ALA H . 34153 1 2 . 1 1 1 1 ALA HA H 1 4.330 0.005 . 1 . . . . A -9 ALA HA . 34153 1 3 . 1 1 1 1 ALA HB1 H 1 1.550 0.005 . 1 . . . . A -9 ALA HB1 . 34153 1 4 . 1 1 1 1 ALA HB2 H 1 1.550 0.005 . 1 . . . . A -9 ALA HB2 . 34153 1 5 . 1 1 1 1 ALA HB3 H 1 1.550 0.005 . 1 . . . . A -9 ALA HB3 . 34153 1 6 . 1 1 1 1 ALA C C 13 179.362 0.050 . 1 . . . . A -9 ALA C . 34153 1 7 . 1 1 1 1 ALA CA C 13 52.661 0.050 . 1 . . . . A -9 ALA CA . 34153 1 8 . 1 1 1 1 ALA CB C 13 19.087 0.050 . 1 . . . . A -9 ALA CB . 34153 1 9 . 1 1 1 1 ALA N N 15 123.531 0.050 . 1 . . . . A -9 ALA N . 34153 1 10 . 1 1 2 2 GLY H H 1 7.712 0.005 . 1 . . . . A -8 GLY H . 34153 1 11 . 1 1 2 2 GLY HA2 H 1 3.890 0.005 . 2 . . . . A -8 GLY HA2 . 34153 1 12 . 1 1 2 2 GLY HA3 H 1 3.790 0.005 . 2 . . . . A -8 GLY HA3 . 34153 1 13 . 1 1 2 2 GLY C C 13 174.294 0.050 . 1 . . . . A -8 GLY C . 34153 1 14 . 1 1 2 2 GLY CA C 13 46.390 0.050 . 1 . . . . A -8 GLY CA . 34153 1 15 . 1 1 2 2 GLY N N 15 105.109 0.050 . 1 . . . . A -8 GLY N . 34153 1 16 . 1 1 3 3 GLU H H 1 8.385 0.005 . 1 . . . . A -7 GLU H . 34153 1 17 . 1 1 3 3 GLU HA H 1 4.270 0.005 . 1 . . . . A -7 GLU HA . 34153 1 18 . 1 1 3 3 GLU C C 13 176.459 0.050 . 1 . . . . A -7 GLU C . 34153 1 19 . 1 1 3 3 GLU CA C 13 56.530 0.050 . 1 . . . . A -7 GLU CA . 34153 1 20 . 1 1 3 3 GLU N N 15 120.085 0.050 . 1 . . . . A -7 GLU N . 34153 1 21 . 1 1 4 4 ASN H H 1 8.561 0.005 . 1 . . . . A -6 ASN H . 34153 1 22 . 1 1 4 4 ASN HA H 1 4.470 0.005 . 1 . . . . A -6 ASN HA . 34153 1 23 . 1 1 4 4 ASN HB2 H 1 2.730 0.005 . 2 . . . . A -6 ASN HB2 . 34153 1 24 . 1 1 4 4 ASN HB3 H 1 2.730 0.005 . 2 . . . . A -6 ASN HB3 . 34153 1 25 . 1 1 4 4 ASN C C 13 175.023 0.050 . 1 . . . . A -6 ASN C . 34153 1 26 . 1 1 4 4 ASN CA C 13 53.552 0.050 . 1 . . . . A -6 ASN CA . 34153 1 27 . 1 1 4 4 ASN CB C 13 38.214 0.050 . 1 . . . . A -6 ASN CB . 34153 1 28 . 1 1 4 4 ASN N N 15 119.735 0.050 . 1 . . . . A -6 ASN N . 34153 1 29 . 1 1 5 5 LEU H H 1 7.900 0.005 . 1 . . . . A -5 LEU H . 34153 1 30 . 1 1 5 5 LEU HA H 1 4.090 0.005 . 1 . . . . A -5 LEU HA . 34153 1 31 . 1 1 5 5 LEU HB2 H 1 1.150 0.005 . 2 . . . . A -5 LEU HB2 . 34153 1 32 . 1 1 5 5 LEU HB3 H 1 1.300 0.005 . 2 . . . . A -5 LEU HB3 . 34153 1 33 . 1 1 5 5 LEU HG H 1 1.250 0.005 . 1 . . . . A -5 LEU HG . 34153 1 34 . 1 1 5 5 LEU HD11 H 1 0.610 0.005 . 2 . . . . A -5 LEU HD11 . 34153 1 35 . 1 1 5 5 LEU HD12 H 1 0.610 0.005 . 2 . . . . A -5 LEU HD12 . 34153 1 36 . 1 1 5 5 LEU HD13 H 1 0.610 0.005 . 2 . . . . A -5 LEU HD13 . 34153 1 37 . 1 1 5 5 LEU HD21 H 1 0.700 0.005 . 2 . . . . A -5 LEU HD21 . 34153 1 38 . 1 1 5 5 LEU HD22 H 1 0.700 0.005 . 2 . . . . A -5 LEU HD22 . 34153 1 39 . 1 1 5 5 LEU HD23 H 1 0.700 0.005 . 2 . . . . A -5 LEU HD23 . 34153 1 40 . 1 1 5 5 LEU C C 13 176.716 0.050 . 1 . . . . A -5 LEU C . 34153 1 41 . 1 1 5 5 LEU CA C 13 55.406 0.050 . 1 . . . . A -5 LEU CA . 34153 1 42 . 1 1 5 5 LEU CB C 13 42.151 0.050 . 1 . . . . A -5 LEU CB . 34153 1 43 . 1 1 5 5 LEU CG C 13 26.600 0.050 . 1 . . . . A -5 LEU CG . 34153 1 44 . 1 1 5 5 LEU CD1 C 13 23.300 0.050 . 2 . . . . A -5 LEU CD1 . 34153 1 45 . 1 1 5 5 LEU CD2 C 13 24.700 0.050 . 2 . . . . A -5 LEU CD2 . 34153 1 46 . 1 1 5 5 LEU N N 15 121.239 0.050 . 1 . . . . A -5 LEU N . 34153 1 47 . 1 1 6 6 TYR H H 1 7.994 0.005 . 1 . . . . A -4 TYR H . 34153 1 48 . 1 1 6 6 TYR HA H 1 4.420 0.005 . 1 . . . . A -4 TYR HA . 34153 1 49 . 1 1 6 6 TYR HB2 H 1 2.750 0.005 . 2 . . . . A -4 TYR HB2 . 34153 1 50 . 1 1 6 6 TYR HB3 H 1 2.900 0.005 . 2 . . . . A -4 TYR HB3 . 34153 1 51 . 1 1 6 6 TYR HD1 H 1 6.950 0.005 . 1 . . . . A -4 TYR HD1 . 34153 1 52 . 1 1 6 6 TYR HD2 H 1 6.950 0.005 . 1 . . . . A -4 TYR HD2 . 34153 1 53 . 1 1 6 6 TYR HE1 H 1 6.740 0.005 . 1 . . . . A -4 TYR HE1 . 34153 1 54 . 1 1 6 6 TYR HE2 H 1 6.740 0.005 . 1 . . . . A -4 TYR HE2 . 34153 1 55 . 1 1 6 6 TYR C C 13 175.573 0.050 . 1 . . . . A -4 TYR C . 34153 1 56 . 1 1 6 6 TYR CA C 13 57.816 0.050 . 1 . . . . A -4 TYR CA . 34153 1 57 . 1 1 6 6 TYR CB C 13 38.175 0.050 . 1 . . . . A -4 TYR CB . 34153 1 58 . 1 1 6 6 TYR CD1 C 13 133.000 0.050 . 1 . . . . A -4 TYR CD1 . 34153 1 59 . 1 1 6 6 TYR CD2 C 13 133.000 0.050 . 1 . . . . A -4 TYR CD2 . 34153 1 60 . 1 1 6 6 TYR CE1 C 13 118.100 0.050 . 1 . . . . A -4 TYR CE1 . 34153 1 61 . 1 1 6 6 TYR CE2 C 13 118.100 0.050 . 1 . . . . A -4 TYR CE2 . 34153 1 62 . 1 1 6 6 TYR N N 15 118.927 0.050 . 1 . . . . A -4 TYR N . 34153 1 63 . 1 1 7 7 PHE H H 1 7.846 0.005 . 1 . . . . A -3 PHE H . 34153 1 64 . 1 1 7 7 PHE HA H 1 4.530 0.005 . 1 . . . . A -3 PHE HA . 34153 1 65 . 1 1 7 7 PHE HB2 H 1 2.920 0.005 . 2 . . . . A -3 PHE HB2 . 34153 1 66 . 1 1 7 7 PHE HB3 H 1 3.100 0.005 . 2 . . . . A -3 PHE HB3 . 34153 1 67 . 1 1 7 7 PHE HD1 H 1 7.100 0.005 . 1 . . . . A -3 PHE HD1 . 34153 1 68 . 1 1 7 7 PHE HD2 H 1 7.100 0.005 . 1 . . . . A -3 PHE HD2 . 34153 1 69 . 1 1 7 7 PHE C C 13 175.588 0.050 . 1 . . . . A -3 PHE C . 34153 1 70 . 1 1 7 7 PHE CA C 13 57.633 0.050 . 1 . . . . A -3 PHE CA . 34153 1 71 . 1 1 7 7 PHE CB C 13 39.406 0.050 . 1 . . . . A -3 PHE CB . 34153 1 72 . 1 1 7 7 PHE CD1 C 13 131.700 0.050 . 1 . . . . A -3 PHE CD1 . 34153 1 73 . 1 1 7 7 PHE CD2 C 13 131.700 0.050 . 1 . . . . A -3 PHE CD2 . 34153 1 74 . 1 1 7 7 PHE N N 15 121.185 0.050 . 1 . . . . A -3 PHE N . 34153 1 75 . 1 1 8 8 GLN H H 1 8.559 0.005 . 1 . . . . A -2 GLN H . 34153 1 76 . 1 1 8 8 GLN HA H 1 4.560 0.005 . 1 . . . . A -2 GLN HA . 34153 1 77 . 1 1 8 8 GLN HB2 H 1 2.140 0.005 . 2 . . . . A -2 GLN HB2 . 34153 1 78 . 1 1 8 8 GLN HB3 H 1 1.930 0.005 . 2 . . . . A -2 GLN HB3 . 34153 1 79 . 1 1 8 8 GLN HG2 H 1 2.300 0.005 . 2 . . . . A -2 GLN HG2 . 34153 1 80 . 1 1 8 8 GLN HG3 H 1 2.300 0.005 . 2 . . . . A -2 GLN HG3 . 34153 1 81 . 1 1 8 8 GLN C C 13 176.193 0.050 . 1 . . . . A -2 GLN C . 34153 1 82 . 1 1 8 8 GLN CA C 13 55.901 0.050 . 1 . . . . A -2 GLN CA . 34153 1 83 . 1 1 8 8 GLN CB C 13 28.849 0.050 . 1 . . . . A -2 GLN CB . 34153 1 84 . 1 1 8 8 GLN CG C 13 33.700 0.050 . 1 . . . . A -2 GLN CG . 34153 1 85 . 1 1 8 8 GLN N N 15 121.583 0.050 . 1 . . . . A -2 GLN N . 34153 1 86 . 1 1 9 9 GLY H H 1 8.108 0.005 . 1 . . . . A -1 GLY H . 34153 1 87 . 1 1 9 9 GLY HA2 H 1 3.840 0.005 . 2 . . . . A -1 GLY HA2 . 34153 1 88 . 1 1 9 9 GLY HA3 H 1 4.080 0.005 . 2 . . . . A -1 GLY HA3 . 34153 1 89 . 1 1 9 9 GLY C C 13 174.238 0.050 . 1 . . . . A -1 GLY C . 34153 1 90 . 1 1 9 9 GLY CA C 13 45.317 0.050 . 1 . . . . A -1 GLY CA . 34153 1 91 . 1 1 9 9 GLY N N 15 109.719 0.050 . 1 . . . . A -1 GLY N . 34153 1 92 . 1 1 10 10 ALA H H 1 8.306 0.005 . 1 . . . . A 0 ALA H . 34153 1 93 . 1 1 10 10 ALA HA H 1 4.210 0.005 . 1 . . . . A 0 ALA HA . 34153 1 94 . 1 1 10 10 ALA HB1 H 1 1.310 0.005 . 1 . . . . A 0 ALA HB1 . 34153 1 95 . 1 1 10 10 ALA HB2 H 1 1.310 0.005 . 1 . . . . A 0 ALA HB2 . 34153 1 96 . 1 1 10 10 ALA HB3 H 1 1.310 0.005 . 1 . . . . A 0 ALA HB3 . 34153 1 97 . 1 1 10 10 ALA C C 13 177.771 0.050 . 1 . . . . A 0 ALA C . 34153 1 98 . 1 1 10 10 ALA CA C 13 52.950 0.050 . 1 . . . . A 0 ALA CA . 34153 1 99 . 1 1 10 10 ALA CB C 13 18.976 0.050 . 1 . . . . A 0 ALA CB . 34153 1 100 . 1 1 10 10 ALA N N 15 123.594 0.050 . 1 . . . . A 0 ALA N . 34153 1 101 . 1 1 11 11 MET HA H 1 4.310 0.005 . 1 . . . . A 1 MET HA . 34153 1 102 . 1 1 11 11 MET HB2 H 1 2.310 0.005 . 2 . . . . A 1 MET HB2 . 34153 1 103 . 1 1 11 11 MET HB3 H 1 2.310 0.005 . 2 . . . . A 1 MET HB3 . 34153 1 104 . 1 1 11 11 MET HE1 H 1 1.870 0.005 . 1 . . . . A 1 MET HE1 . 34153 1 105 . 1 1 11 11 MET HE2 H 1 1.870 0.005 . 1 . . . . A 1 MET HE2 . 34153 1 106 . 1 1 11 11 MET HE3 H 1 1.870 0.005 . 1 . . . . A 1 MET HE3 . 34153 1 107 . 1 1 11 11 MET H H 1 8.287 0.005 . 1 . . . . A 1 MET H . 34153 1 108 . 1 1 11 11 MET C C 13 176.370 0.050 . 1 . . . . A 1 MET C . 34153 1 109 . 1 1 11 11 MET CA C 13 54.925 0.050 . 1 . . . . A 1 MET CA . 34153 1 110 . 1 1 11 11 MET CB C 13 31.983 0.050 . 1 . . . . A 1 MET CB . 34153 1 111 . 1 1 11 11 MET CE C 13 16.740 0.050 . 1 . . . . A 1 MET CE . 34153 1 112 . 1 1 11 11 MET N N 15 117.381 0.050 . 1 . . . . A 1 MET N . 34153 1 113 . 1 1 12 12 ASP H H 1 8.119 0.005 . 1 . . . . A 2 ASP H . 34153 1 114 . 1 1 12 12 ASP HA H 1 4.350 0.005 . 1 . . . . A 2 ASP HA . 34153 1 115 . 1 1 12 12 ASP HB2 H 1 2.740 0.005 . 2 . . . . A 2 ASP HB2 . 34153 1 116 . 1 1 12 12 ASP HB3 H 1 2.590 0.005 . 2 . . . . A 2 ASP HB3 . 34153 1 117 . 1 1 12 12 ASP C C 13 177.492 0.050 . 1 . . . . A 2 ASP C . 34153 1 118 . 1 1 12 12 ASP CA C 13 55.590 0.050 . 1 . . . . A 2 ASP CA . 34153 1 119 . 1 1 12 12 ASP CB C 13 41.963 0.050 . 1 . . . . A 2 ASP CB . 34153 1 120 . 1 1 12 12 ASP N N 15 121.987 0.050 . 1 . . . . A 2 ASP N . 34153 1 121 . 1 1 13 13 TRP H H 1 7.828 0.005 . 1 . . . . A 3 TRP H . 34153 1 122 . 1 1 13 13 TRP HA H 1 4.360 0.005 . 1 . . . . A 3 TRP HA . 34153 1 123 . 1 1 13 13 TRP HB2 H 1 3.180 0.005 . 2 . . . . A 3 TRP HB2 . 34153 1 124 . 1 1 13 13 TRP HB3 H 1 3.130 0.005 . 2 . . . . A 3 TRP HB3 . 34153 1 125 . 1 1 13 13 TRP HD1 H 1 7.450 0.005 . 1 . . . . A 3 TRP HD1 . 34153 1 126 . 1 1 13 13 TRP HE1 H 1 9.360 0.005 . 1 . . . . A 3 TRP HE1 . 34153 1 127 . 1 1 13 13 TRP HZ2 H 1 6.820 0.005 . 1 . . . . A 3 TRP HZ2 . 34153 1 128 . 1 1 13 13 TRP HH2 H 1 7.380 0.005 . 1 . . . . A 3 TRP HH2 . 34153 1 129 . 1 1 13 13 TRP C C 13 177.458 0.050 . 1 . . . . A 3 TRP C . 34153 1 130 . 1 1 13 13 TRP CA C 13 58.140 0.050 . 1 . . . . A 3 TRP CA . 34153 1 131 . 1 1 13 13 TRP CB C 13 27.843 0.050 . 1 . . . . A 3 TRP CB . 34153 1 132 . 1 1 13 13 TRP CD1 C 13 127.950 0.050 . 1 . . . . A 3 TRP CD1 . 34153 1 133 . 1 1 13 13 TRP CZ2 C 13 114.500 0.050 . 1 . . . . A 3 TRP CZ2 . 34153 1 134 . 1 1 13 13 TRP CH2 C 13 126.000 0.050 . 1 . . . . A 3 TRP CH2 . 34153 1 135 . 1 1 13 13 TRP N N 15 121.691 0.050 . 1 . . . . A 3 TRP N . 34153 1 136 . 1 1 13 13 TRP NE1 N 15 128.780 0.050 . 1 . . . . A 3 TRP NE1 . 34153 1 137 . 1 1 14 14 ARG H H 1 7.108 0.005 . 1 . . . . A 4 ARG H . 34153 1 138 . 1 1 14 14 ARG HA H 1 5.010 0.005 . 1 . . . . A 4 ARG HA . 34153 1 139 . 1 1 14 14 ARG C C 13 178.635 0.050 . 1 . . . . A 4 ARG C . 34153 1 140 . 1 1 14 14 ARG CA C 13 59.489 0.050 . 1 . . . . A 4 ARG CA . 34153 1 141 . 1 1 14 14 ARG CB C 13 28.628 0.050 . 1 . . . . A 4 ARG CB . 34153 1 142 . 1 1 14 14 ARG N N 15 120.492 0.050 . 1 . . . . A 4 ARG N . 34153 1 143 . 1 1 15 15 HIS H H 1 7.686 0.005 . 1 . . . . A 5 HIS H . 34153 1 144 . 1 1 15 15 HIS HA H 1 4.250 0.005 . 1 . . . . A 5 HIS HA . 34153 1 145 . 1 1 15 15 HIS HB2 H 1 3.080 0.005 . 2 . . . . A 5 HIS HB2 . 34153 1 146 . 1 1 15 15 HIS HB3 H 1 3.080 0.005 . 2 . . . . A 5 HIS HB3 . 34153 1 147 . 1 1 15 15 HIS HD2 H 1 7.000 0.005 . 1 . . . . A 5 HIS HD2 . 34153 1 148 . 1 1 15 15 HIS HE1 H 1 7.910 0.005 . 1 . . . . A 5 HIS HE1 . 34153 1 149 . 1 1 15 15 HIS C C 13 176.139 0.050 . 1 . . . . A 5 HIS C . 34153 1 150 . 1 1 15 15 HIS CA C 13 58.264 0.050 . 1 . . . . A 5 HIS CA . 34153 1 151 . 1 1 15 15 HIS CB C 13 29.864 0.050 . 1 . . . . A 5 HIS CB . 34153 1 152 . 1 1 15 15 HIS CD2 C 13 119.900 0.050 . 1 . . . . A 5 HIS CD2 . 34153 1 153 . 1 1 15 15 HIS CE1 C 13 137.100 0.050 . 1 . . . . A 5 HIS CE1 . 34153 1 154 . 1 1 15 15 HIS N N 15 116.333 0.050 . 1 . . . . A 5 HIS N . 34153 1 155 . 1 1 16 16 LYS H H 1 7.523 0.005 . 1 . . . . A 6 LYS H . 34153 1 156 . 1 1 16 16 LYS HA H 1 4.300 0.005 . 1 . . . . A 6 LYS HA . 34153 1 157 . 1 1 16 16 LYS HB2 H 1 1.840 0.005 . 2 . . . . A 6 LYS HB2 . 34153 1 158 . 1 1 16 16 LYS HB3 H 1 1.840 0.005 . 2 . . . . A 6 LYS HB3 . 34153 1 159 . 1 1 16 16 LYS HG2 H 1 1.270 0.005 . 2 . . . . A 6 LYS HG2 . 34153 1 160 . 1 1 16 16 LYS HG3 H 1 1.330 0.005 . 2 . . . . A 6 LYS HG3 . 34153 1 161 . 1 1 16 16 LYS HD2 H 1 1.610 0.005 . 2 . . . . A 6 LYS HD2 . 34153 1 162 . 1 1 16 16 LYS HD3 H 1 1.610 0.005 . 2 . . . . A 6 LYS HD3 . 34153 1 163 . 1 1 16 16 LYS HE2 H 1 2.920 0.005 . 2 . . . . A 6 LYS HE2 . 34153 1 164 . 1 1 16 16 LYS HE3 H 1 2.920 0.005 . 2 . . . . A 6 LYS HE3 . 34153 1 165 . 1 1 16 16 LYS C C 13 175.708 0.050 . 1 . . . . A 6 LYS C . 34153 1 166 . 1 1 16 16 LYS CA C 13 55.304 0.050 . 1 . . . . A 6 LYS CA . 34153 1 167 . 1 1 16 16 LYS CB C 13 33.462 0.050 . 1 . . . . A 6 LYS CB . 34153 1 168 . 1 1 16 16 LYS CG C 13 24.710 0.050 . 1 . . . . A 6 LYS CG . 34153 1 169 . 1 1 16 16 LYS CD C 13 28.870 0.050 . 1 . . . . A 6 LYS CD . 34153 1 170 . 1 1 16 16 LYS CE C 13 41.700 0.050 . 1 . . . . A 6 LYS CE . 34153 1 171 . 1 1 16 16 LYS N N 15 116.901 0.050 . 1 . . . . A 6 LYS N . 34153 1 172 . 1 1 17 17 ALA H H 1 6.923 0.005 . 1 . . . . A 7 ALA H . 34153 1 173 . 1 1 17 17 ALA C C 13 175.733 0.050 . 1 . . . . A 7 ALA C . 34153 1 174 . 1 1 17 17 ALA CA C 13 55.977 0.050 . 1 . . . . A 7 ALA CA . 34153 1 175 . 1 1 17 17 ALA N N 15 122.000 0.050 . 1 . . . . A 7 ALA N . 34153 1 176 . 1 1 19 19 CYS C C 13 174.895 0.050 . 1 . . . . A 9 CYS C . 34153 1 177 . 1 1 20 20 ARG H H 1 6.679 0.005 . 1 . . . . A 10 ARG H . 34153 1 178 . 1 1 20 20 ARG HA H 1 4.210 0.005 . 1 . . . . A 10 ARG HA . 34153 1 179 . 1 1 20 20 ARG HB2 H 1 1.840 0.005 . 2 . . . . A 10 ARG HB2 . 34153 1 180 . 1 1 20 20 ARG HB3 H 1 1.680 0.005 . 2 . . . . A 10 ARG HB3 . 34153 1 181 . 1 1 20 20 ARG C C 13 176.786 0.050 . 1 . . . . A 10 ARG C . 34153 1 182 . 1 1 20 20 ARG CA C 13 58.649 0.050 . 1 . . . . A 10 ARG CA . 34153 1 183 . 1 1 20 20 ARG CB C 13 30.107 0.050 . 1 . . . . A 10 ARG CB . 34153 1 184 . 1 1 20 20 ARG N N 15 123.237 0.050 . 1 . . . . A 10 ARG N . 34153 1 185 . 1 1 21 21 ASP H H 1 7.482 0.005 . 1 . . . . A 11 ASP H . 34153 1 186 . 1 1 21 21 ASP HA H 1 4.870 0.005 . 1 . . . . A 11 ASP HA . 34153 1 187 . 1 1 21 21 ASP HB2 H 1 2.930 0.005 . 2 . . . . A 11 ASP HB2 . 34153 1 188 . 1 1 21 21 ASP HB3 H 1 2.580 0.005 . 2 . . . . A 11 ASP HB3 . 34153 1 189 . 1 1 21 21 ASP C C 13 175.832 0.050 . 1 . . . . A 11 ASP C . 34153 1 190 . 1 1 21 21 ASP CA C 13 54.524 0.050 . 1 . . . . A 11 ASP CA . 34153 1 191 . 1 1 21 21 ASP CB C 13 40.935 0.050 . 1 . . . . A 11 ASP CB . 34153 1 192 . 1 1 21 21 ASP N N 15 115.919 0.050 . 1 . . . . A 11 ASP N . 34153 1 193 . 1 1 22 22 GLU H H 1 7.571 0.005 . 1 . . . . A 12 GLU H . 34153 1 194 . 1 1 22 22 GLU HA H 1 4.470 0.005 . 1 . . . . A 12 GLU HA . 34153 1 195 . 1 1 22 22 GLU HB2 H 1 1.960 0.005 . 2 . . . . A 12 GLU HB2 . 34153 1 196 . 1 1 22 22 GLU HB3 H 1 1.960 0.005 . 2 . . . . A 12 GLU HB3 . 34153 1 197 . 1 1 22 22 GLU HG2 H 1 2.330 0.005 . 2 . . . . A 12 GLU HG2 . 34153 1 198 . 1 1 22 22 GLU HG3 H 1 2.190 0.005 . 2 . . . . A 12 GLU HG3 . 34153 1 199 . 1 1 22 22 GLU C C 13 174.650 0.050 . 1 . . . . A 12 GLU C . 34153 1 200 . 1 1 22 22 GLU CA C 13 53.984 0.050 . 1 . . . . A 12 GLU CA . 34153 1 201 . 1 1 22 22 GLU CB C 13 30.725 0.050 . 1 . . . . A 12 GLU CB . 34153 1 202 . 1 1 22 22 GLU CG C 13 36.830 0.050 . 1 . . . . A 12 GLU CG . 34153 1 203 . 1 1 22 22 GLU N N 15 118.943 0.050 . 1 . . . . A 12 GLU N . 34153 1 204 . 1 1 23 23 ASP H H 1 8.880 0.005 . 1 . . . . A 13 ASP H . 34153 1 205 . 1 1 23 23 ASP HA H 1 4.470 0.005 . 1 . . . . A 13 ASP HA . 34153 1 206 . 1 1 23 23 ASP HB2 H 1 2.860 0.005 . 2 . . . . A 13 ASP HB2 . 34153 1 207 . 1 1 23 23 ASP HB3 H 1 2.630 0.005 . 2 . . . . A 13 ASP HB3 . 34153 1 208 . 1 1 23 23 ASP C C 13 175.488 0.050 . 1 . . . . A 13 ASP C . 34153 1 209 . 1 1 23 23 ASP CA C 13 51.535 0.050 . 1 . . . . A 13 ASP CA . 34153 1 210 . 1 1 23 23 ASP CB C 13 41.302 0.050 . 1 . . . . A 13 ASP CB . 34153 1 211 . 1 1 23 23 ASP N N 15 122.516 0.050 . 1 . . . . A 13 ASP N . 34153 1 212 . 1 1 24 24 PRO HA H 1 4.610 0.005 . 1 . . . . A 14 PRO HA . 34153 1 213 . 1 1 24 24 PRO HB2 H 1 2.170 0.005 . 2 . . . . A 14 PRO HB2 . 34153 1 214 . 1 1 24 24 PRO HB3 H 1 2.170 0.005 . 2 . . . . A 14 PRO HB3 . 34153 1 215 . 1 1 24 24 PRO HG2 H 1 1.990 0.005 . 2 . . . . A 14 PRO HG2 . 34153 1 216 . 1 1 24 24 PRO HG3 H 1 1.990 0.005 . 2 . . . . A 14 PRO HG3 . 34153 1 217 . 1 1 24 24 PRO HD2 H 1 3.880 0.005 . 2 . . . . A 14 PRO HD2 . 34153 1 218 . 1 1 24 24 PRO HD3 H 1 3.880 0.005 . 2 . . . . A 14 PRO HD3 . 34153 1 219 . 1 1 24 24 PRO C C 13 178.759 0.050 . 1 . . . . A 14 PRO C . 34153 1 220 . 1 1 24 24 PRO CA C 13 64.744 0.050 . 1 . . . . A 14 PRO CA . 34153 1 221 . 1 1 24 24 PRO CB C 13 32.641 0.050 . 1 . . . . A 14 PRO CB . 34153 1 222 . 1 1 24 24 PRO CG C 13 27.400 0.050 . 1 . . . . A 14 PRO CG . 34153 1 223 . 1 1 24 24 PRO CD C 13 50.850 0.050 . 1 . . . . A 14 PRO CD . 34153 1 224 . 1 1 25 25 GLU H H 1 8.161 0.005 . 1 . . . . A 15 GLU H . 34153 1 225 . 1 1 25 25 GLU HA H 1 3.950 0.005 . 1 . . . . A 15 GLU HA . 34153 1 226 . 1 1 25 25 GLU HB2 H 1 1.940 0.005 . 2 . . . . A 15 GLU HB2 . 34153 1 227 . 1 1 25 25 GLU HB3 H 1 2.060 0.005 . 2 . . . . A 15 GLU HB3 . 34153 1 228 . 1 1 25 25 GLU HG2 H 1 2.350 0.005 . 2 . . . . A 15 GLU HG2 . 34153 1 229 . 1 1 25 25 GLU HG3 H 1 2.460 0.005 . 2 . . . . A 15 GLU HG3 . 34153 1 230 . 1 1 25 25 GLU C C 13 179.420 0.050 . 1 . . . . A 15 GLU C . 34153 1 231 . 1 1 25 25 GLU CA C 13 58.226 0.050 . 1 . . . . A 15 GLU CA . 34153 1 232 . 1 1 25 25 GLU CB C 13 28.590 0.050 . 1 . . . . A 15 GLU CB . 34153 1 233 . 1 1 25 25 GLU CG C 13 33.750 0.050 . 1 . . . . A 15 GLU CG . 34153 1 234 . 1 1 25 25 GLU N N 15 112.380 0.050 . 1 . . . . A 15 GLU N . 34153 1 235 . 1 1 26 26 LEU H H 1 7.951 0.005 . 1 . . . . A 16 LEU H . 34153 1 236 . 1 1 26 26 LEU HA H 1 3.780 0.005 . 1 . . . . A 16 LEU HA . 34153 1 237 . 1 1 26 26 LEU HB2 H 1 1.470 0.005 . 2 . . . . A 16 LEU HB2 . 34153 1 238 . 1 1 26 26 LEU HB3 H 1 1.570 0.005 . 2 . . . . A 16 LEU HB3 . 34153 1 239 . 1 1 26 26 LEU HD11 H 1 0.540 0.005 . 2 . . . . A 16 LEU HD11 . 34153 1 240 . 1 1 26 26 LEU HD12 H 1 0.540 0.005 . 2 . . . . A 16 LEU HD12 . 34153 1 241 . 1 1 26 26 LEU HD13 H 1 0.540 0.005 . 2 . . . . A 16 LEU HD13 . 34153 1 242 . 1 1 26 26 LEU HD21 H 1 0.760 0.005 . 2 . . . . A 16 LEU HD21 . 34153 1 243 . 1 1 26 26 LEU HD22 H 1 0.760 0.005 . 2 . . . . A 16 LEU HD22 . 34153 1 244 . 1 1 26 26 LEU HD23 H 1 0.760 0.005 . 2 . . . . A 16 LEU HD23 . 34153 1 245 . 1 1 26 26 LEU C C 13 176.852 0.050 . 1 . . . . A 16 LEU C . 34153 1 246 . 1 1 26 26 LEU CA C 13 57.682 0.050 . 1 . . . . A 16 LEU CA . 34153 1 247 . 1 1 26 26 LEU CB C 13 41.285 0.050 . 1 . . . . A 16 LEU CB . 34153 1 248 . 1 1 26 26 LEU CG C 13 26.400 0.050 . 1 . . . . A 16 LEU CG . 34153 1 249 . 1 1 26 26 LEU CD1 C 13 25.420 0.050 . 2 . . . . A 16 LEU CD1 . 34153 1 250 . 1 1 26 26 LEU CD2 C 13 22.950 0.050 . 2 . . . . A 16 LEU CD2 . 34153 1 251 . 1 1 26 26 LEU N N 15 121.424 0.050 . 1 . . . . A 16 LEU N . 34153 1 252 . 1 1 27 27 PHE H H 1 7.031 0.005 . 1 . . . . A 17 PHE H . 34153 1 253 . 1 1 27 27 PHE HA H 1 3.410 0.005 . 1 . . . . A 17 PHE HA . 34153 1 254 . 1 1 27 27 PHE HB2 H 1 1.910 0.005 . 2 . . . . A 17 PHE HB2 . 34153 1 255 . 1 1 27 27 PHE HB3 H 1 2.590 0.005 . 2 . . . . A 17 PHE HB3 . 34153 1 256 . 1 1 27 27 PHE HD1 H 1 7.210 0.005 . 1 . . . . A 17 PHE HD1 . 34153 1 257 . 1 1 27 27 PHE HD2 H 1 7.210 0.005 . 1 . . . . A 17 PHE HD2 . 34153 1 258 . 1 1 27 27 PHE HE1 H 1 6.920 0.005 . 1 . . . . A 17 PHE HE1 . 34153 1 259 . 1 1 27 27 PHE HE2 H 1 6.920 0.005 . 1 . . . . A 17 PHE HE2 . 34153 1 260 . 1 1 27 27 PHE C C 13 172.693 0.050 . 1 . . . . A 17 PHE C . 34153 1 261 . 1 1 27 27 PHE CA C 13 58.475 0.050 . 1 . . . . A 17 PHE CA . 34153 1 262 . 1 1 27 27 PHE CB C 13 37.630 0.050 . 1 . . . . A 17 PHE CB . 34153 1 263 . 1 1 27 27 PHE CD1 C 13 127.700 0.050 . 1 . . . . A 17 PHE CD1 . 34153 1 264 . 1 1 27 27 PHE CD2 C 13 127.700 0.050 . 1 . . . . A 17 PHE CD2 . 34153 1 265 . 1 1 27 27 PHE CE1 C 13 130.900 0.050 . 1 . . . . A 17 PHE CE1 . 34153 1 266 . 1 1 27 27 PHE CE2 C 13 130.900 0.050 . 1 . . . . A 17 PHE CE2 . 34153 1 267 . 1 1 27 27 PHE N N 15 109.840 0.050 . 1 . . . . A 17 PHE N . 34153 1 268 . 1 1 28 28 PHE H H 1 7.286 0.005 . 1 . . . . A 18 PHE H . 34153 1 269 . 1 1 28 28 PHE HA H 1 4.730 0.005 . 1 . . . . A 18 PHE HA . 34153 1 270 . 1 1 28 28 PHE HB2 H 1 3.170 0.005 . 2 . . . . A 18 PHE HB2 . 34153 1 271 . 1 1 28 28 PHE HB3 H 1 3.170 0.005 . 2 . . . . A 18 PHE HB3 . 34153 1 272 . 1 1 28 28 PHE HD1 H 1 7.110 0.005 . 1 . . . . A 18 PHE HD1 . 34153 1 273 . 1 1 28 28 PHE HD2 H 1 7.110 0.005 . 1 . . . . A 18 PHE HD2 . 34153 1 274 . 1 1 28 28 PHE CA C 13 56.458 0.050 . 1 . . . . A 18 PHE CA . 34153 1 275 . 1 1 28 28 PHE CB C 13 39.573 0.050 . 1 . . . . A 18 PHE CB . 34153 1 276 . 1 1 28 28 PHE CD1 C 13 132.400 0.050 . 1 . . . . A 18 PHE CD1 . 34153 1 277 . 1 1 28 28 PHE CD2 C 13 132.400 0.050 . 1 . . . . A 18 PHE CD2 . 34153 1 278 . 1 1 28 28 PHE N N 15 115.925 0.050 . 1 . . . . A 18 PHE N . 34153 1 279 . 1 1 29 29 PRO HA H 1 4.480 0.005 . 1 . . . . A 19 PRO HA . 34153 1 280 . 1 1 29 29 PRO HB2 H 1 1.960 0.005 . 2 . . . . A 19 PRO HB2 . 34153 1 281 . 1 1 29 29 PRO HB3 H 1 1.870 0.005 . 2 . . . . A 19 PRO HB3 . 34153 1 282 . 1 1 29 29 PRO C C 13 176.957 0.050 . 1 . . . . A 19 PRO C . 34153 1 283 . 1 1 29 29 PRO CA C 13 63.104 0.050 . 1 . . . . A 19 PRO CA . 34153 1 284 . 1 1 29 29 PRO CB C 13 31.484 0.050 . 1 . . . . A 19 PRO CB . 34153 1 285 . 1 1 30 30 VAL H H 1 8.769 0.005 . 1 . . . . A 20 VAL H . 34153 1 286 . 1 1 30 30 VAL HA H 1 4.240 0.005 . 1 . . . . A 20 VAL HA . 34153 1 287 . 1 1 30 30 VAL HB H 1 2.040 0.005 . 1 . . . . A 20 VAL HB . 34153 1 288 . 1 1 30 30 VAL HG11 H 1 0.953 0.005 . 2 . . . . A 20 VAL HG11 . 34153 1 289 . 1 1 30 30 VAL HG12 H 1 0.953 0.005 . 2 . . . . A 20 VAL HG12 . 34153 1 290 . 1 1 30 30 VAL HG13 H 1 0.953 0.005 . 2 . . . . A 20 VAL HG13 . 34153 1 291 . 1 1 30 30 VAL HG21 H 1 1.040 0.005 . 2 . . . . A 20 VAL HG21 . 34153 1 292 . 1 1 30 30 VAL HG22 H 1 1.040 0.005 . 2 . . . . A 20 VAL HG22 . 34153 1 293 . 1 1 30 30 VAL HG23 H 1 1.040 0.005 . 2 . . . . A 20 VAL HG23 . 34153 1 294 . 1 1 30 30 VAL C C 13 175.933 0.050 . 1 . . . . A 20 VAL C . 34153 1 295 . 1 1 30 30 VAL CA C 13 62.145 0.050 . 1 . . . . A 20 VAL CA . 34153 1 296 . 1 1 30 30 VAL CB C 13 32.571 0.050 . 1 . . . . A 20 VAL CB . 34153 1 297 . 1 1 30 30 VAL CG1 C 13 21.060 0.050 . 2 . . . . A 20 VAL CG1 . 34153 1 298 . 1 1 30 30 VAL CG2 C 13 20.850 0.050 . 2 . . . . A 20 VAL CG2 . 34153 1 299 . 1 1 30 30 VAL N N 15 122.907 0.050 . 1 . . . . A 20 VAL N . 34153 1 300 . 1 1 31 31 GLY H H 1 8.561 0.005 . 1 . . . . A 21 GLY H . 34153 1 301 . 1 1 31 31 GLY HA2 H 1 4.310 0.005 . 2 . . . . A 21 GLY HA2 . 34153 1 302 . 1 1 31 31 GLY HA3 H 1 3.810 0.005 . 2 . . . . A 21 GLY HA3 . 34153 1 303 . 1 1 31 31 GLY C C 13 173.014 0.050 . 1 . . . . A 21 GLY C . 34153 1 304 . 1 1 31 31 GLY CA C 13 44.456 0.050 . 1 . . . . A 21 GLY CA . 34153 1 305 . 1 1 31 31 GLY N N 15 114.075 0.050 . 1 . . . . A 21 GLY N . 34153 1 306 . 1 1 32 32 ASN H H 1 8.268 0.005 . 1 . . . . A 22 ASN H . 34153 1 307 . 1 1 32 32 ASN HA H 1 4.780 0.005 . 1 . . . . A 22 ASN HA . 34153 1 308 . 1 1 32 32 ASN HB2 H 1 2.770 0.005 . 2 . . . . A 22 ASN HB2 . 34153 1 309 . 1 1 32 32 ASN HB3 H 1 2.860 0.005 . 2 . . . . A 22 ASN HB3 . 34153 1 310 . 1 1 32 32 ASN C C 13 174.517 0.050 . 1 . . . . A 22 ASN C . 34153 1 311 . 1 1 32 32 ASN CA C 13 51.985 0.050 . 1 . . . . A 22 ASN CA . 34153 1 312 . 1 1 32 32 ASN CB C 13 38.917 0.050 . 1 . . . . A 22 ASN CB . 34153 1 313 . 1 1 32 32 ASN N N 15 115.459 0.050 . 1 . . . . A 22 ASN N . 34153 1 314 . 1 1 33 33 SER H H 1 7.923 0.005 . 1 . . . . A 23 SER H . 34153 1 315 . 1 1 33 33 SER HA H 1 4.610 0.005 . 1 . . . . A 23 SER HA . 34153 1 316 . 1 1 33 33 SER HB2 H 1 4.000 0.005 . 2 . . . . A 23 SER HB2 . 34153 1 317 . 1 1 33 33 SER HB3 H 1 4.070 0.005 . 2 . . . . A 23 SER HB3 . 34153 1 318 . 1 1 33 33 SER C C 13 174.063 0.050 . 1 . . . . A 23 SER C . 34153 1 319 . 1 1 33 33 SER CA C 13 57.438 0.050 . 1 . . . . A 23 SER CA . 34153 1 320 . 1 1 33 33 SER CB C 13 64.984 0.050 . 1 . . . . A 23 SER CB . 34153 1 321 . 1 1 33 33 SER N N 15 113.446 0.050 . 1 . . . . A 23 SER N . 34153 1 322 . 1 1 34 34 GLY H H 1 9.065 0.005 . 1 . . . . A 24 GLY H . 34153 1 323 . 1 1 34 34 GLY HA2 H 1 4.290 0.005 . 2 . . . . A 24 GLY HA2 . 34153 1 324 . 1 1 34 34 GLY HA3 H 1 3.820 0.005 . 2 . . . . A 24 GLY HA3 . 34153 1 325 . 1 1 34 34 GLY C C 13 175.172 0.050 . 1 . . . . A 24 GLY C . 34153 1 326 . 1 1 34 34 GLY CA C 13 46.957 0.050 . 1 . . . . A 24 GLY CA . 34153 1 327 . 1 1 34 34 GLY N N 15 109.507 0.050 . 1 . . . . A 24 GLY N . 34153 1 328 . 1 1 35 35 PRO HA H 1 4.370 0.005 . 1 . . . . A 25 PRO HA . 34153 1 329 . 1 1 35 35 PRO HB2 H 1 2.410 0.005 . 2 . . . . A 25 PRO HB2 . 34153 1 330 . 1 1 35 35 PRO HB3 H 1 1.970 0.005 . 2 . . . . A 25 PRO HB3 . 34153 1 331 . 1 1 35 35 PRO C C 13 178.590 0.050 . 1 . . . . A 25 PRO C . 34153 1 332 . 1 1 35 35 PRO CA C 13 65.006 0.050 . 1 . . . . A 25 PRO CA . 34153 1 333 . 1 1 35 35 PRO CB C 13 31.844 0.050 . 1 . . . . A 25 PRO CB . 34153 1 334 . 1 1 36 36 ALA H H 1 7.549 0.005 . 1 . . . . A 26 ALA H . 34153 1 335 . 1 1 36 36 ALA HA H 1 4.130 0.005 . 1 . . . . A 26 ALA HA . 34153 1 336 . 1 1 36 36 ALA HB1 H 1 1.310 0.005 . 1 . . . . A 26 ALA HB1 . 34153 1 337 . 1 1 36 36 ALA HB2 H 1 1.310 0.005 . 1 . . . . A 26 ALA HB2 . 34153 1 338 . 1 1 36 36 ALA HB3 H 1 1.310 0.005 . 1 . . . . A 26 ALA HB3 . 34153 1 339 . 1 1 36 36 ALA C C 13 179.490 0.050 . 1 . . . . A 26 ALA C . 34153 1 340 . 1 1 36 36 ALA CA C 13 54.938 0.050 . 1 . . . . A 26 ALA CA . 34153 1 341 . 1 1 36 36 ALA CB C 13 18.250 0.050 . 1 . . . . A 26 ALA CB . 34153 1 342 . 1 1 36 36 ALA N N 15 121.377 0.050 . 1 . . . . A 26 ALA N . 34153 1 343 . 1 1 37 37 LEU H H 1 7.914 0.005 . 1 . . . . A 27 LEU H . 34153 1 344 . 1 1 37 37 LEU HA H 1 3.990 0.005 . 1 . . . . A 27 LEU HA . 34153 1 345 . 1 1 37 37 LEU HB2 H 1 1.820 0.005 . 2 . . . . A 27 LEU HB2 . 34153 1 346 . 1 1 37 37 LEU HB3 H 1 1.500 0.005 . 2 . . . . A 27 LEU HB3 . 34153 1 347 . 1 1 37 37 LEU HG H 1 1.600 0.005 . 1 . . . . A 27 LEU HG . 34153 1 348 . 1 1 37 37 LEU HD11 H 1 0.940 0.005 . 2 . . . . A 27 LEU HD11 . 34153 1 349 . 1 1 37 37 LEU HD12 H 1 0.940 0.005 . 2 . . . . A 27 LEU HD12 . 34153 1 350 . 1 1 37 37 LEU HD13 H 1 0.940 0.005 . 2 . . . . A 27 LEU HD13 . 34153 1 351 . 1 1 37 37 LEU HD21 H 1 0.850 0.005 . 2 . . . . A 27 LEU HD21 . 34153 1 352 . 1 1 37 37 LEU HD22 H 1 0.850 0.005 . 2 . . . . A 27 LEU HD22 . 34153 1 353 . 1 1 37 37 LEU HD23 H 1 0.850 0.005 . 2 . . . . A 27 LEU HD23 . 34153 1 354 . 1 1 37 37 LEU C C 13 180.534 0.050 . 1 . . . . A 27 LEU C . 34153 1 355 . 1 1 37 37 LEU CA C 13 57.793 0.050 . 1 . . . . A 27 LEU CA . 34153 1 356 . 1 1 37 37 LEU CB C 13 40.763 0.050 . 1 . . . . A 27 LEU CB . 34153 1 357 . 1 1 37 37 LEU CG C 13 26.000 0.050 . 1 . . . . A 27 LEU CG . 34153 1 358 . 1 1 37 37 LEU CD1 C 13 25.000 0.050 . 2 . . . . A 27 LEU CD1 . 34153 1 359 . 1 1 37 37 LEU CD2 C 13 22.600 0.050 . 2 . . . . A 27 LEU CD2 . 34153 1 360 . 1 1 37 37 LEU N N 15 116.879 0.050 . 1 . . . . A 27 LEU N . 34153 1 361 . 1 1 38 38 ALA H H 1 7.767 0.005 . 1 . . . . A 28 ALA H . 34153 1 362 . 1 1 38 38 ALA HA H 1 4.160 0.005 . 1 . . . . A 28 ALA HA . 34153 1 363 . 1 1 38 38 ALA HB1 H 1 1.450 0.005 . 1 . . . . A 28 ALA HB1 . 34153 1 364 . 1 1 38 38 ALA HB2 H 1 1.450 0.005 . 1 . . . . A 28 ALA HB2 . 34153 1 365 . 1 1 38 38 ALA HB3 H 1 1.450 0.005 . 1 . . . . A 28 ALA HB3 . 34153 1 366 . 1 1 38 38 ALA C C 13 179.139 0.050 . 1 . . . . A 28 ALA C . 34153 1 367 . 1 1 38 38 ALA CA C 13 54.502 0.050 . 1 . . . . A 28 ALA CA . 34153 1 368 . 1 1 38 38 ALA CB C 13 17.618 0.050 . 1 . . . . A 28 ALA CB . 34153 1 369 . 1 1 38 38 ALA N N 15 122.985 0.050 . 1 . . . . A 28 ALA N . 34153 1 370 . 1 1 39 39 GLN H H 1 7.649 0.005 . 1 . . . . A 29 GLN H . 34153 1 371 . 1 1 39 39 GLN C C 13 178.142 0.050 . 1 . . . . A 29 GLN C . 34153 1 372 . 1 1 39 39 GLN CA C 13 59.062 0.050 . 1 . . . . A 29 GLN CA . 34153 1 373 . 1 1 39 39 GLN N N 15 120.096 0.050 . 1 . . . . A 29 GLN N . 34153 1 374 . 1 1 40 40 ILE H H 1 8.356 0.005 . 1 . . . . A 30 ILE H . 34153 1 375 . 1 1 40 40 ILE HA H 1 3.330 0.005 . 1 . . . . A 30 ILE HA . 34153 1 376 . 1 1 40 40 ILE HB H 1 1.900 0.005 . 1 . . . . A 30 ILE HB . 34153 1 377 . 1 1 40 40 ILE HG12 H 1 0.750 0.005 . 2 . . . . A 30 ILE HG12 . 34153 1 378 . 1 1 40 40 ILE HG13 H 1 0.750 0.005 . 2 . . . . A 30 ILE HG13 . 34153 1 379 . 1 1 40 40 ILE HG21 H 1 0.842 0.005 . 1 . . . . A 30 ILE HG21 . 34153 1 380 . 1 1 40 40 ILE HG22 H 1 0.842 0.005 . 1 . . . . A 30 ILE HG22 . 34153 1 381 . 1 1 40 40 ILE HG23 H 1 0.842 0.005 . 1 . . . . A 30 ILE HG23 . 34153 1 382 . 1 1 40 40 ILE HD11 H 1 0.935 0.005 . 1 . . . . A 30 ILE HD11 . 34153 1 383 . 1 1 40 40 ILE HD12 H 1 0.935 0.005 . 1 . . . . A 30 ILE HD12 . 34153 1 384 . 1 1 40 40 ILE HD13 H 1 0.935 0.005 . 1 . . . . A 30 ILE HD13 . 34153 1 385 . 1 1 40 40 ILE C C 13 177.296 0.050 . 1 . . . . A 30 ILE C . 34153 1 386 . 1 1 40 40 ILE CA C 13 66.116 0.050 . 1 . . . . A 30 ILE CA . 34153 1 387 . 1 1 40 40 ILE CB C 13 38.202 0.050 . 1 . . . . A 30 ILE CB . 34153 1 388 . 1 1 40 40 ILE CG1 C 13 27.000 0.050 . 1 . . . . A 30 ILE CG1 . 34153 1 389 . 1 1 40 40 ILE CG2 C 13 17.792 0.050 . 1 . . . . A 30 ILE CG2 . 34153 1 390 . 1 1 40 40 ILE CD1 C 13 13.890 0.050 . 1 . . . . A 30 ILE CD1 . 34153 1 391 . 1 1 40 40 ILE N N 15 119.201 0.050 . 1 . . . . A 30 ILE N . 34153 1 392 . 1 1 41 41 ALA H H 1 7.498 0.005 . 1 . . . . A 31 ALA H . 34153 1 393 . 1 1 41 41 ALA HA H 1 3.980 0.005 . 1 . . . . A 31 ALA HA . 34153 1 394 . 1 1 41 41 ALA HB1 H 1 1.490 0.005 . 1 . . . . A 31 ALA HB1 . 34153 1 395 . 1 1 41 41 ALA HB2 H 1 1.490 0.005 . 1 . . . . A 31 ALA HB2 . 34153 1 396 . 1 1 41 41 ALA HB3 H 1 1.490 0.005 . 1 . . . . A 31 ALA HB3 . 34153 1 397 . 1 1 41 41 ALA C C 13 180.415 0.050 . 1 . . . . A 31 ALA C . 34153 1 398 . 1 1 41 41 ALA CA C 13 55.358 0.050 . 1 . . . . A 31 ALA CA . 34153 1 399 . 1 1 41 41 ALA CB C 13 17.489 0.050 . 1 . . . . A 31 ALA CB . 34153 1 400 . 1 1 41 41 ALA N N 15 120.443 0.050 . 1 . . . . A 31 ALA N . 34153 1 401 . 1 1 42 42 ASP H H 1 7.951 0.005 . 1 . . . . A 32 ASP H . 34153 1 402 . 1 1 42 42 ASP HA H 1 4.380 0.005 . 1 . . . . A 32 ASP HA . 34153 1 403 . 1 1 42 42 ASP HB2 H 1 2.780 0.005 . 2 . . . . A 32 ASP HB2 . 34153 1 404 . 1 1 42 42 ASP HB3 H 1 2.510 0.005 . 2 . . . . A 32 ASP HB3 . 34153 1 405 . 1 1 42 42 ASP C C 13 179.053 0.050 . 1 . . . . A 32 ASP C . 34153 1 406 . 1 1 42 42 ASP CA C 13 57.343 0.050 . 1 . . . . A 32 ASP CA . 34153 1 407 . 1 1 42 42 ASP CB C 13 39.835 0.050 . 1 . . . . A 32 ASP CB . 34153 1 408 . 1 1 42 42 ASP N N 15 120.023 0.050 . 1 . . . . A 32 ASP N . 34153 1 409 . 1 1 43 43 ALA H H 1 8.414 0.005 . 1 . . . . A 33 ALA H . 34153 1 410 . 1 1 43 43 ALA HA H 1 3.480 0.005 . 1 . . . . A 33 ALA HA . 34153 1 411 . 1 1 43 43 ALA HB1 H 1 0.950 0.005 . 1 . . . . A 33 ALA HB1 . 34153 1 412 . 1 1 43 43 ALA HB2 H 1 0.950 0.005 . 1 . . . . A 33 ALA HB2 . 34153 1 413 . 1 1 43 43 ALA HB3 H 1 0.950 0.005 . 1 . . . . A 33 ALA HB3 . 34153 1 414 . 1 1 43 43 ALA C C 13 179.430 0.050 . 1 . . . . A 33 ALA C . 34153 1 415 . 1 1 43 43 ALA CA C 13 55.221 0.050 . 1 . . . . A 33 ALA CA . 34153 1 416 . 1 1 43 43 ALA CB C 13 17.252 0.050 . 1 . . . . A 33 ALA CB . 34153 1 417 . 1 1 43 43 ALA N N 15 125.145 0.050 . 1 . . . . A 33 ALA N . 34153 1 418 . 1 1 44 44 LYS H H 1 8.373 0.005 . 1 . . . . A 34 LYS H . 34153 1 419 . 1 1 44 44 LYS HA H 1 3.630 0.005 . 1 . . . . A 34 LYS HA . 34153 1 420 . 1 1 44 44 LYS HB2 H 1 1.880 0.005 . 2 . . . . A 34 LYS HB2 . 34153 1 421 . 1 1 44 44 LYS HB3 H 1 1.880 0.005 . 2 . . . . A 34 LYS HB3 . 34153 1 422 . 1 1 44 44 LYS HD2 H 1 1.650 0.005 . 2 . . . . A 34 LYS HD2 . 34153 1 423 . 1 1 44 44 LYS HD3 H 1 1.650 0.005 . 2 . . . . A 34 LYS HD3 . 34153 1 424 . 1 1 44 44 LYS C C 13 178.738 0.050 . 1 . . . . A 34 LYS C . 34153 1 425 . 1 1 44 44 LYS CA C 13 61.209 0.050 . 1 . . . . A 34 LYS CA . 34153 1 426 . 1 1 44 44 LYS CB C 13 32.695 0.050 . 1 . . . . A 34 LYS CB . 34153 1 427 . 1 1 44 44 LYS N N 15 114.982 0.050 . 1 . . . . A 34 LYS N . 34153 1 428 . 1 1 45 45 LEU H H 1 7.590 0.005 . 1 . . . . A 35 LEU H . 34153 1 429 . 1 1 45 45 LEU HA H 1 4.090 0.005 . 1 . . . . A 35 LEU HA . 34153 1 430 . 1 1 45 45 LEU HB2 H 1 1.560 0.005 . 2 . . . . A 35 LEU HB2 . 34153 1 431 . 1 1 45 45 LEU HB3 H 1 1.980 0.005 . 2 . . . . A 35 LEU HB3 . 34153 1 432 . 1 1 45 45 LEU HG H 1 1.940 0.005 . 1 . . . . A 35 LEU HG . 34153 1 433 . 1 1 45 45 LEU HD11 H 1 0.970 0.005 . 2 . . . . A 35 LEU HD11 . 34153 1 434 . 1 1 45 45 LEU HD12 H 1 0.970 0.005 . 2 . . . . A 35 LEU HD12 . 34153 1 435 . 1 1 45 45 LEU HD13 H 1 0.970 0.005 . 2 . . . . A 35 LEU HD13 . 34153 1 436 . 1 1 45 45 LEU HD21 H 1 0.910 0.005 . 2 . . . . A 35 LEU HD21 . 34153 1 437 . 1 1 45 45 LEU HD22 H 1 0.910 0.005 . 2 . . . . A 35 LEU HD22 . 34153 1 438 . 1 1 45 45 LEU HD23 H 1 0.910 0.005 . 2 . . . . A 35 LEU HD23 . 34153 1 439 . 1 1 45 45 LEU C C 13 179.915 0.050 . 1 . . . . A 35 LEU C . 34153 1 440 . 1 1 45 45 LEU CA C 13 57.885 0.050 . 1 . . . . A 35 LEU CA . 34153 1 441 . 1 1 45 45 LEU CB C 13 41.767 0.050 . 1 . . . . A 35 LEU CB . 34153 1 442 . 1 1 45 45 LEU CG C 13 25.700 0.050 . 1 . . . . A 35 LEU CG . 34153 1 443 . 1 1 45 45 LEU CD1 C 13 25.200 0.050 . 2 . . . . A 35 LEU CD1 . 34153 1 444 . 1 1 45 45 LEU CD2 C 13 23.100 0.050 . 2 . . . . A 35 LEU CD2 . 34153 1 445 . 1 1 45 45 LEU N N 15 118.402 0.050 . 1 . . . . A 35 LEU N . 34153 1 446 . 1 1 46 46 VAL H H 1 7.488 0.005 . 1 . . . . A 36 VAL H . 34153 1 447 . 1 1 46 46 VAL C C 13 178.079 0.050 . 1 . . . . A 36 VAL C . 34153 1 448 . 1 1 46 46 VAL CA C 13 66.344 0.050 . 1 . . . . A 36 VAL CA . 34153 1 449 . 1 1 46 46 VAL CB C 13 30.987 0.050 . 1 . . . . A 36 VAL CB . 34153 1 450 . 1 1 46 46 VAL N N 15 121.030 0.050 . 1 . . . . A 36 VAL N . 34153 1 451 . 1 1 47 47 CYS C C 13 177.507 0.050 . 1 . . . . A 37 CYS C . 34153 1 452 . 1 1 47 47 CYS CA C 13 58.858 0.050 . 1 . . . . A 37 CYS CA . 34153 1 453 . 1 1 48 48 ASN H H 1 8.398 0.005 . 1 . . . . A 38 ASN H . 34153 1 454 . 1 1 48 48 ASN HA H 1 4.780 0.005 . 1 . . . . A 38 ASN HA . 34153 1 455 . 1 1 48 48 ASN HB2 H 1 2.970 0.005 . 2 . . . . A 38 ASN HB2 . 34153 1 456 . 1 1 48 48 ASN HB3 H 1 2.970 0.005 . 2 . . . . A 38 ASN HB3 . 34153 1 457 . 1 1 48 48 ASN C C 13 176.662 0.050 . 1 . . . . A 38 ASN C . 34153 1 458 . 1 1 48 48 ASN CA C 13 55.155 0.050 . 1 . . . . A 38 ASN CA . 34153 1 459 . 1 1 48 48 ASN CB C 13 38.800 0.050 . 1 . . . . A 38 ASN CB . 34153 1 460 . 1 1 48 48 ASN N N 15 116.142 0.050 . 1 . . . . A 38 ASN N . 34153 1 461 . 1 1 49 49 ARG H H 1 7.871 0.005 . 1 . . . . A 39 ARG H . 34153 1 462 . 1 1 49 49 ARG C C 13 175.930 0.050 . 1 . . . . A 39 ARG C . 34153 1 463 . 1 1 49 49 ARG CA C 13 54.994 0.050 . 1 . . . . A 39 ARG CA . 34153 1 464 . 1 1 49 49 ARG CB C 13 30.159 0.050 . 1 . . . . A 39 ARG CB . 34153 1 465 . 1 1 49 49 ARG N N 15 116.929 0.050 . 1 . . . . A 39 ARG N . 34153 1 466 . 1 1 50 50 CYS H H 1 7.966 0.005 . 1 . . . . A 40 CYS H . 34153 1 467 . 1 1 50 50 CYS CA C 13 57.276 0.050 . 1 . . . . A 40 CYS CA . 34153 1 468 . 1 1 50 50 CYS N N 15 132.635 0.050 . 1 . . . . A 40 CYS N . 34153 1 469 . 1 1 53 53 THR HA H 1 3.560 0.005 . 1 . . . . A 43 THR HA . 34153 1 470 . 1 1 53 53 THR HB H 1 4.250 0.005 . 1 . . . . A 43 THR HB . 34153 1 471 . 1 1 53 53 THR HG21 H 1 1.300 0.005 . 1 . . . . A 43 THR HG21 . 34153 1 472 . 1 1 53 53 THR HG22 H 1 1.300 0.005 . 1 . . . . A 43 THR HG22 . 34153 1 473 . 1 1 53 53 THR HG23 H 1 1.300 0.005 . 1 . . . . A 43 THR HG23 . 34153 1 474 . 1 1 53 53 THR C C 13 177.483 0.050 . 1 . . . . A 43 THR C . 34153 1 475 . 1 1 53 53 THR CA C 13 56.644 0.050 . 1 . . . . A 43 THR CA . 34153 1 476 . 1 1 53 53 THR CB C 13 68.168 0.050 . 1 . . . . A 43 THR CB . 34153 1 477 . 1 1 53 53 THR CG2 C 13 22.060 0.050 . 1 . . . . A 43 THR CG2 . 34153 1 478 . 1 1 54 54 THR H H 1 8.287 0.005 . 1 . . . . A 44 THR H . 34153 1 479 . 1 1 54 54 THR HA H 1 3.830 0.005 . 1 . . . . A 44 THR HA . 34153 1 480 . 1 1 54 54 THR HB H 1 3.960 0.005 . 1 . . . . A 44 THR HB . 34153 1 481 . 1 1 54 54 THR HG21 H 1 1.130 0.005 . 1 . . . . A 44 THR HG21 . 34153 1 482 . 1 1 54 54 THR HG22 H 1 1.130 0.005 . 1 . . . . A 44 THR HG22 . 34153 1 483 . 1 1 54 54 THR HG23 H 1 1.130 0.005 . 1 . . . . A 44 THR HG23 . 34153 1 484 . 1 1 54 54 THR C C 13 176.753 0.050 . 1 . . . . A 44 THR C . 34153 1 485 . 1 1 54 54 THR CA C 13 66.743 0.050 . 1 . . . . A 44 THR CA . 34153 1 486 . 1 1 54 54 THR CB C 13 68.072 0.050 . 1 . . . . A 44 THR CB . 34153 1 487 . 1 1 54 54 THR CG2 C 13 21.560 0.050 . 1 . . . . A 44 THR CG2 . 34153 1 488 . 1 1 54 54 THR N N 15 118.446 0.050 . 1 . . . . A 44 THR N . 34153 1 489 . 1 1 55 55 GLU H H 1 9.239 0.005 . 1 . . . . A 45 GLU H . 34153 1 490 . 1 1 55 55 GLU C C 13 179.582 0.050 . 1 . . . . A 45 GLU C . 34153 1 491 . 1 1 55 55 GLU CA C 13 60.925 0.050 . 1 . . . . A 45 GLU CA . 34153 1 492 . 1 1 55 55 GLU N N 15 126.243 0.050 . 1 . . . . A 45 GLU N . 34153 1 493 . 1 1 56 56 CYS H H 1 7.816 0.005 . 1 . . . . A 46 CYS H . 34153 1 494 . 1 1 56 56 CYS C C 13 175.093 0.050 . 1 . . . . A 46 CYS C . 34153 1 495 . 1 1 56 56 CYS CA C 13 66.217 0.050 . 1 . . . . A 46 CYS CA . 34153 1 496 . 1 1 56 56 CYS N N 15 130.218 0.050 . 1 . . . . A 46 CYS N . 34153 1 497 . 1 1 57 57 LEU H H 1 8.286 0.005 . 1 . . . . A 47 LEU H . 34153 1 498 . 1 1 57 57 LEU HA H 1 3.890 0.005 . 1 . . . . A 47 LEU HA . 34153 1 499 . 1 1 57 57 LEU HB2 H 1 1.570 0.005 . 2 . . . . A 47 LEU HB2 . 34153 1 500 . 1 1 57 57 LEU HB3 H 1 1.570 0.005 . 2 . . . . A 47 LEU HB3 . 34153 1 501 . 1 1 57 57 LEU HG H 1 1.920 0.005 . 1 . . . . A 47 LEU HG . 34153 1 502 . 1 1 57 57 LEU HD11 H 1 0.970 0.005 . 2 . . . . A 47 LEU HD11 . 34153 1 503 . 1 1 57 57 LEU HD12 H 1 0.970 0.005 . 2 . . . . A 47 LEU HD12 . 34153 1 504 . 1 1 57 57 LEU HD13 H 1 0.970 0.005 . 2 . . . . A 47 LEU HD13 . 34153 1 505 . 1 1 57 57 LEU HD21 H 1 1.000 0.005 . 2 . . . . A 47 LEU HD21 . 34153 1 506 . 1 1 57 57 LEU HD22 H 1 1.000 0.005 . 2 . . . . A 47 LEU HD22 . 34153 1 507 . 1 1 57 57 LEU HD23 H 1 1.000 0.005 . 2 . . . . A 47 LEU HD23 . 34153 1 508 . 1 1 57 57 LEU C C 13 178.512 0.050 . 1 . . . . A 47 LEU C . 34153 1 509 . 1 1 57 57 LEU CA C 13 57.958 0.050 . 1 . . . . A 47 LEU CA . 34153 1 510 . 1 1 57 57 LEU CB C 13 41.629 0.050 . 1 . . . . A 47 LEU CB . 34153 1 511 . 1 1 57 57 LEU CG C 13 26.770 0.050 . 1 . . . . A 47 LEU CG . 34153 1 512 . 1 1 57 57 LEU CD1 C 13 22.800 0.050 . 2 . . . . A 47 LEU CD1 . 34153 1 513 . 1 1 57 57 LEU CD2 C 13 25.900 0.050 . 2 . . . . A 47 LEU CD2 . 34153 1 514 . 1 1 57 57 LEU N N 15 117.300 0.050 . 1 . . . . A 47 LEU N . 34153 1 515 . 1 1 58 58 SER H H 1 8.124 0.005 . 1 . . . . A 48 SER H . 34153 1 516 . 1 1 58 58 SER HA H 1 3.980 0.005 . 1 . . . . A 48 SER HA . 34153 1 517 . 1 1 58 58 SER HB2 H 1 3.890 0.005 . 2 . . . . A 48 SER HB2 . 34153 1 518 . 1 1 58 58 SER HB3 H 1 3.810 0.005 . 2 . . . . A 48 SER HB3 . 34153 1 519 . 1 1 58 58 SER C C 13 176.269 0.050 . 1 . . . . A 48 SER C . 34153 1 520 . 1 1 58 58 SER CA C 13 61.831 0.050 . 1 . . . . A 48 SER CA . 34153 1 521 . 1 1 58 58 SER CB C 13 62.663 0.050 . 1 . . . . A 48 SER CB . 34153 1 522 . 1 1 58 58 SER N N 15 111.461 0.050 . 1 . . . . A 48 SER N . 34153 1 523 . 1 1 59 59 TRP H H 1 8.237 0.005 . 1 . . . . A 49 TRP H . 34153 1 524 . 1 1 59 59 TRP HA H 1 4.190 0.005 . 1 . . . . A 49 TRP HA . 34153 1 525 . 1 1 59 59 TRP HB2 H 1 3.810 0.005 . 2 . . . . A 49 TRP HB2 . 34153 1 526 . 1 1 59 59 TRP HB3 H 1 3.520 0.005 . 2 . . . . A 49 TRP HB3 . 34153 1 527 . 1 1 59 59 TRP HD1 H 1 7.470 0.005 . 1 . . . . A 49 TRP HD1 . 34153 1 528 . 1 1 59 59 TRP HE1 H 1 10.490 0.005 . 1 . . . . A 49 TRP HE1 . 34153 1 529 . 1 1 59 59 TRP HZ2 H 1 7.520 0.005 . 1 . . . . A 49 TRP HZ2 . 34153 1 530 . 1 1 59 59 TRP HZ3 H 1 7.680 0.005 . 1 . . . . A 49 TRP HZ3 . 34153 1 531 . 1 1 59 59 TRP HH2 H 1 7.210 0.005 . 1 . . . . A 49 TRP HH2 . 34153 1 532 . 1 1 59 59 TRP C C 13 179.620 0.050 . 1 . . . . A 49 TRP C . 34153 1 533 . 1 1 59 59 TRP CA C 13 62.197 0.050 . 1 . . . . A 49 TRP CA . 34153 1 534 . 1 1 59 59 TRP CB C 13 29.061 0.050 . 1 . . . . A 49 TRP CB . 34153 1 535 . 1 1 59 59 TRP CD1 C 13 127.250 0.050 . 1 . . . . A 49 TRP CD1 . 34153 1 536 . 1 1 59 59 TRP CZ2 C 13 115.250 0.050 . 1 . . . . A 49 TRP CZ2 . 34153 1 537 . 1 1 59 59 TRP CZ3 C 13 120.000 0.050 . 1 . . . . A 49 TRP CZ3 . 34153 1 538 . 1 1 59 59 TRP CH2 C 13 124.760 0.050 . 1 . . . . A 49 TRP CH2 . 34153 1 539 . 1 1 59 59 TRP N N 15 122.360 0.050 . 1 . . . . A 49 TRP N . 34153 1 540 . 1 1 59 59 TRP NE1 N 15 130.500 0.050 . 1 . . . . A 49 TRP NE1 . 34153 1 541 . 1 1 60 60 ALA H H 1 8.525 0.005 . 1 . . . . A 50 ALA H . 34153 1 542 . 1 1 60 60 ALA HA H 1 3.090 0.005 . 1 . . . . A 50 ALA HA . 34153 1 543 . 1 1 60 60 ALA HB1 H 1 1.070 0.005 . 1 . . . . A 50 ALA HB1 . 34153 1 544 . 1 1 60 60 ALA HB2 H 1 1.070 0.005 . 1 . . . . A 50 ALA HB2 . 34153 1 545 . 1 1 60 60 ALA HB3 H 1 1.070 0.005 . 1 . . . . A 50 ALA HB3 . 34153 1 546 . 1 1 60 60 ALA C C 13 180.233 0.050 . 1 . . . . A 50 ALA C . 34153 1 547 . 1 1 60 60 ALA CA C 13 55.094 0.050 . 1 . . . . A 50 ALA CA . 34153 1 548 . 1 1 60 60 ALA CB C 13 17.198 0.050 . 1 . . . . A 50 ALA CB . 34153 1 549 . 1 1 60 60 ALA N N 15 123.008 0.050 . 1 . . . . A 50 ALA N . 34153 1 550 . 1 1 61 61 LEU H H 1 8.460 0.005 . 1 . . . . A 51 LEU H . 34153 1 551 . 1 1 61 61 LEU HA H 1 3.990 0.005 . 1 . . . . A 51 LEU HA . 34153 1 552 . 1 1 61 61 LEU HB2 H 1 1.830 0.005 . 2 . . . . A 51 LEU HB2 . 34153 1 553 . 1 1 61 61 LEU HB3 H 1 1.380 0.005 . 2 . . . . A 51 LEU HB3 . 34153 1 554 . 1 1 61 61 LEU HG H 1 1.800 0.005 . 1 . . . . A 51 LEU HG . 34153 1 555 . 1 1 61 61 LEU HD11 H 1 0.800 0.005 . 2 . . . . A 51 LEU HD11 . 34153 1 556 . 1 1 61 61 LEU HD12 H 1 0.800 0.005 . 2 . . . . A 51 LEU HD12 . 34153 1 557 . 1 1 61 61 LEU HD13 H 1 0.800 0.005 . 2 . . . . A 51 LEU HD13 . 34153 1 558 . 1 1 61 61 LEU HD21 H 1 0.840 0.005 . 2 . . . . A 51 LEU HD21 . 34153 1 559 . 1 1 61 61 LEU HD22 H 1 0.840 0.005 . 2 . . . . A 51 LEU HD22 . 34153 1 560 . 1 1 61 61 LEU HD23 H 1 0.840 0.005 . 2 . . . . A 51 LEU HD23 . 34153 1 561 . 1 1 61 61 LEU C C 13 180.226 0.050 . 1 . . . . A 51 LEU C . 34153 1 562 . 1 1 61 61 LEU CA C 13 57.302 0.050 . 1 . . . . A 51 LEU CA . 34153 1 563 . 1 1 61 61 LEU CB C 13 41.840 0.050 . 1 . . . . A 51 LEU CB . 34153 1 564 . 1 1 61 61 LEU CG C 13 26.600 0.050 . 1 . . . . A 51 LEU CG . 34153 1 565 . 1 1 61 61 LEU CD1 C 13 26.000 0.050 . 2 . . . . A 51 LEU CD1 . 34153 1 566 . 1 1 61 61 LEU CD2 C 13 22.800 0.050 . 2 . . . . A 51 LEU CD2 . 34153 1 567 . 1 1 61 61 LEU N N 15 117.023 0.050 . 1 . . . . A 51 LEU N . 34153 1 568 . 1 1 62 62 ASN H H 1 8.566 0.005 . 1 . . . . A 52 ASN H . 34153 1 569 . 1 1 62 62 ASN HA H 1 4.410 0.005 . 1 . . . . A 52 ASN HA . 34153 1 570 . 1 1 62 62 ASN HB2 H 1 2.800 0.005 . 2 . . . . A 52 ASN HB2 . 34153 1 571 . 1 1 62 62 ASN HB3 H 1 2.630 0.005 . 2 . . . . A 52 ASN HB3 . 34153 1 572 . 1 1 62 62 ASN C C 13 177.252 0.050 . 1 . . . . A 52 ASN C . 34153 1 573 . 1 1 62 62 ASN CA C 13 55.516 0.050 . 1 . . . . A 52 ASN CA . 34153 1 574 . 1 1 62 62 ASN CB C 13 38.653 0.050 . 1 . . . . A 52 ASN CB . 34153 1 575 . 1 1 62 62 ASN N N 15 117.098 0.050 . 1 . . . . A 52 ASN N . 34153 1 576 . 1 1 63 63 THR H H 1 7.595 0.005 . 1 . . . . A 53 THR H . 34153 1 577 . 1 1 63 63 THR HA H 1 3.830 0.005 . 1 . . . . A 53 THR HA . 34153 1 578 . 1 1 63 63 THR HB H 1 4.190 0.005 . 1 . . . . A 53 THR HB . 34153 1 579 . 1 1 63 63 THR HG21 H 1 0.140 0.005 . 1 . . . . A 53 THR HG21 . 34153 1 580 . 1 1 63 63 THR HG22 H 1 0.140 0.005 . 1 . . . . A 53 THR HG22 . 34153 1 581 . 1 1 63 63 THR HG23 H 1 0.140 0.005 . 1 . . . . A 53 THR HG23 . 34153 1 582 . 1 1 63 63 THR C C 13 175.090 0.050 . 1 . . . . A 53 THR C . 34153 1 583 . 1 1 63 63 THR CA C 13 61.450 0.050 . 1 . . . . A 53 THR CA . 34153 1 584 . 1 1 63 63 THR CB C 13 69.005 0.050 . 1 . . . . A 53 THR CB . 34153 1 585 . 1 1 63 63 THR CG2 C 13 19.140 0.050 . 1 . . . . A 53 THR CG2 . 34153 1 586 . 1 1 63 63 THR N N 15 107.192 0.050 . 1 . . . . A 53 THR N . 34153 1 587 . 1 1 64 64 GLY H H 1 7.076 0.005 . 1 . . . . A 54 GLY H . 34153 1 588 . 1 1 64 64 GLY HA2 H 1 3.720 0.005 . 2 . . . . A 54 GLY HA2 . 34153 1 589 . 1 1 64 64 GLY HA3 H 1 3.720 0.005 . 2 . . . . A 54 GLY HA3 . 34153 1 590 . 1 1 64 64 GLY C C 13 175.374 0.050 . 1 . . . . A 54 GLY C . 34153 1 591 . 1 1 64 64 GLY CA C 13 47.102 0.050 . 1 . . . . A 54 GLY CA . 34153 1 592 . 1 1 64 64 GLY N N 15 109.967 0.050 . 1 . . . . A 54 GLY N . 34153 1 593 . 1 1 65 65 GLN H H 1 7.938 0.005 . 1 . . . . A 55 GLN H . 34153 1 594 . 1 1 65 65 GLN HA H 1 4.280 0.005 . 1 . . . . A 55 GLN HA . 34153 1 595 . 1 1 65 65 GLN C C 13 175.335 0.050 . 1 . . . . A 55 GLN C . 34153 1 596 . 1 1 65 65 GLN CA C 13 53.093 0.050 . 1 . . . . A 55 GLN CA . 34153 1 597 . 1 1 65 65 GLN N N 15 116.716 0.050 . 1 . . . . A 55 GLN N . 34153 1 598 . 1 1 66 66 ASP H H 1 8.212 0.005 . 1 . . . . A 56 ASP H . 34153 1 599 . 1 1 66 66 ASP HA H 1 4.590 0.005 . 1 . . . . A 56 ASP HA . 34153 1 600 . 1 1 66 66 ASP HB2 H 1 2.640 0.005 . 2 . . . . A 56 ASP HB2 . 34153 1 601 . 1 1 66 66 ASP HB3 H 1 2.620 0.005 . 2 . . . . A 56 ASP HB3 . 34153 1 602 . 1 1 66 66 ASP C C 13 175.332 0.050 . 1 . . . . A 56 ASP C . 34153 1 603 . 1 1 66 66 ASP CA C 13 55.221 0.050 . 1 . . . . A 56 ASP CA . 34153 1 604 . 1 1 66 66 ASP CB C 13 41.460 0.050 . 1 . . . . A 56 ASP CB . 34153 1 605 . 1 1 66 66 ASP N N 15 127.180 0.050 . 1 . . . . A 56 ASP N . 34153 1 606 . 1 1 67 67 SER H H 1 7.937 0.005 . 1 . . . . A 57 SER H . 34153 1 607 . 1 1 67 67 SER HA H 1 5.010 0.005 . 1 . . . . A 57 SER HA . 34153 1 608 . 1 1 67 67 SER HB2 H 1 4.040 0.005 . 2 . . . . A 57 SER HB2 . 34153 1 609 . 1 1 67 67 SER HB3 H 1 4.040 0.005 . 2 . . . . A 57 SER HB3 . 34153 1 610 . 1 1 67 67 SER C C 13 175.041 0.050 . 1 . . . . A 57 SER C . 34153 1 611 . 1 1 67 67 SER CA C 13 56.983 0.050 . 1 . . . . A 57 SER CA . 34153 1 612 . 1 1 67 67 SER CB C 13 65.824 0.050 . 1 . . . . A 57 SER CB . 34153 1 613 . 1 1 67 67 SER N N 15 112.521 0.050 . 1 . . . . A 57 SER N . 34153 1 614 . 1 1 68 68 GLY H H 1 9.232 0.005 . 1 . . . . A 58 GLY H . 34153 1 615 . 1 1 68 68 GLY HA2 H 1 3.980 0.005 . 2 . . . . A 58 GLY HA2 . 34153 1 616 . 1 1 68 68 GLY HA3 H 1 3.690 0.005 . 2 . . . . A 58 GLY HA3 . 34153 1 617 . 1 1 68 68 GLY C C 13 173.901 0.050 . 1 . . . . A 58 GLY C . 34153 1 618 . 1 1 68 68 GLY CA C 13 45.310 0.050 . 1 . . . . A 58 GLY CA . 34153 1 619 . 1 1 68 68 GLY N N 15 111.277 0.050 . 1 . . . . A 58 GLY N . 34153 1 620 . 1 1 69 69 VAL H H 1 8.992 0.005 . 1 . . . . A 59 VAL H . 34153 1 621 . 1 1 69 69 VAL HA H 1 3.420 0.005 . 1 . . . . A 59 VAL HA . 34153 1 622 . 1 1 69 69 VAL HB H 1 2.270 0.005 . 1 . . . . A 59 VAL HB . 34153 1 623 . 1 1 69 69 VAL HG11 H 1 0.970 0.005 . 2 . . . . A 59 VAL HG11 . 34153 1 624 . 1 1 69 69 VAL HG12 H 1 0.970 0.005 . 2 . . . . A 59 VAL HG12 . 34153 1 625 . 1 1 69 69 VAL HG13 H 1 0.970 0.005 . 2 . . . . A 59 VAL HG13 . 34153 1 626 . 1 1 69 69 VAL HG21 H 1 1.025 0.005 . 2 . . . . A 59 VAL HG21 . 34153 1 627 . 1 1 69 69 VAL HG22 H 1 1.025 0.005 . 2 . . . . A 59 VAL HG22 . 34153 1 628 . 1 1 69 69 VAL HG23 H 1 1.025 0.005 . 2 . . . . A 59 VAL HG23 . 34153 1 629 . 1 1 69 69 VAL C C 13 173.584 0.050 . 1 . . . . A 59 VAL C . 34153 1 630 . 1 1 69 69 VAL CA C 13 63.069 0.050 . 1 . . . . A 59 VAL CA . 34153 1 631 . 1 1 69 69 VAL CB C 13 32.267 0.050 . 1 . . . . A 59 VAL CB . 34153 1 632 . 1 1 69 69 VAL CG1 C 13 19.290 0.050 . 2 . . . . A 59 VAL CG1 . 34153 1 633 . 1 1 69 69 VAL CG2 C 13 20.630 0.050 . 2 . . . . A 59 VAL CG2 . 34153 1 634 . 1 1 69 69 VAL N N 15 123.161 0.050 . 1 . . . . A 59 VAL N . 34153 1 635 . 1 1 70 70 TRP H H 1 7.986 0.005 . 1 . . . . A 60 TRP H . 34153 1 636 . 1 1 70 70 TRP HA H 1 4.360 0.005 . 1 . . . . A 60 TRP HA . 34153 1 637 . 1 1 70 70 TRP HD1 H 1 6.970 0.005 . 1 . . . . A 60 TRP HD1 . 34153 1 638 . 1 1 70 70 TRP HE1 H 1 10.390 0.005 . 1 . . . . A 60 TRP HE1 . 34153 1 639 . 1 1 70 70 TRP HZ2 H 1 7.910 0.005 . 1 . . . . A 60 TRP HZ2 . 34153 1 640 . 1 1 70 70 TRP HZ3 H 1 7.200 0.005 . 1 . . . . A 60 TRP HZ3 . 34153 1 641 . 1 1 70 70 TRP HH2 H 1 7.460 0.005 . 1 . . . . A 60 TRP HH2 . 34153 1 642 . 1 1 70 70 TRP C C 13 177.551 0.050 . 1 . . . . A 60 TRP C . 34153 1 643 . 1 1 70 70 TRP CA C 13 61.062 0.050 . 1 . . . . A 60 TRP CA . 34153 1 644 . 1 1 70 70 TRP CB C 13 33.168 0.050 . 1 . . . . A 60 TRP CB . 34153 1 645 . 1 1 70 70 TRP CD1 C 13 127.700 0.050 . 1 . . . . A 60 TRP CD1 . 34153 1 646 . 1 1 70 70 TRP CZ2 C 13 114.300 0.050 . 1 . . . . A 60 TRP CZ2 . 34153 1 647 . 1 1 70 70 TRP CZ3 C 13 124.690 0.050 . 1 . . . . A 60 TRP CZ3 . 34153 1 648 . 1 1 70 70 TRP CH2 C 13 124.300 0.050 . 1 . . . . A 60 TRP CH2 . 34153 1 649 . 1 1 70 70 TRP N N 15 123.965 0.050 . 1 . . . . A 60 TRP N . 34153 1 650 . 1 1 70 70 TRP NE1 N 15 130.200 0.050 . 1 . . . . A 60 TRP NE1 . 34153 1 651 . 1 1 72 72 GLY C C 13 173.178 0.050 . 1 . . . . A 62 GLY C . 34153 1 652 . 1 1 72 72 GLY CA C 13 48.227 0.050 . 1 . . . . A 62 GLY CA . 34153 1 653 . 1 1 73 73 MET H H 1 8.178 0.005 . 1 . . . . A 63 MET H . 34153 1 654 . 1 1 73 73 MET HA H 1 5.150 0.005 . 1 . . . . A 63 MET HA . 34153 1 655 . 1 1 73 73 MET HB2 H 1 2.060 0.005 . 2 . . . . A 63 MET HB2 . 34153 1 656 . 1 1 73 73 MET HB3 H 1 2.060 0.005 . 2 . . . . A 63 MET HB3 . 34153 1 657 . 1 1 73 73 MET HG2 H 1 2.560 0.005 . 2 . . . . A 63 MET HG2 . 34153 1 658 . 1 1 73 73 MET HG3 H 1 2.660 0.005 . 2 . . . . A 63 MET HG3 . 34153 1 659 . 1 1 73 73 MET C C 13 176.017 0.050 . 1 . . . . A 63 MET C . 34153 1 660 . 1 1 73 73 MET CA C 13 54.711 0.050 . 1 . . . . A 63 MET CA . 34153 1 661 . 1 1 73 73 MET CB C 13 37.545 0.050 . 1 . . . . A 63 MET CB . 34153 1 662 . 1 1 73 73 MET CG C 13 33.570 0.050 . 1 . . . . A 63 MET CG . 34153 1 663 . 1 1 73 73 MET N N 15 117.504 0.050 . 1 . . . . A 63 MET N . 34153 1 664 . 1 1 74 74 SER H H 1 9.725 0.005 . 1 . . . . A 64 SER H . 34153 1 665 . 1 1 74 74 SER HA H 1 4.440 0.005 . 1 . . . . A 64 SER HA . 34153 1 666 . 1 1 74 74 SER C C 13 174.853 0.050 . 1 . . . . A 64 SER C . 34153 1 667 . 1 1 74 74 SER CA C 13 57.180 0.050 . 1 . . . . A 64 SER CA . 34153 1 668 . 1 1 74 74 SER CB C 13 65.446 0.050 . 1 . . . . A 64 SER CB . 34153 1 669 . 1 1 74 74 SER N N 15 120.117 0.050 . 1 . . . . A 64 SER N . 34153 1 670 . 1 1 75 75 GLU H H 1 9.490 0.005 . 1 . . . . A 65 GLU H . 34153 1 671 . 1 1 75 75 GLU HA H 1 4.010 0.005 . 1 . . . . A 65 GLU HA . 34153 1 672 . 1 1 75 75 GLU C C 13 179.486 0.050 . 1 . . . . A 65 GLU C . 34153 1 673 . 1 1 75 75 GLU CA C 13 59.782 0.050 . 1 . . . . A 65 GLU CA . 34153 1 674 . 1 1 75 75 GLU CB C 13 28.524 0.050 . 1 . . . . A 65 GLU CB . 34153 1 675 . 1 1 75 75 GLU N N 15 121.752 0.050 . 1 . . . . A 65 GLU N . 34153 1 676 . 1 1 76 76 ASP H H 1 8.482 0.005 . 1 . . . . A 66 ASP H . 34153 1 677 . 1 1 76 76 ASP HA H 1 4.430 0.005 . 1 . . . . A 66 ASP HA . 34153 1 678 . 1 1 76 76 ASP HB2 H 1 2.540 0.005 . 2 . . . . A 66 ASP HB2 . 34153 1 679 . 1 1 76 76 ASP HB3 H 1 2.640 0.005 . 2 . . . . A 66 ASP HB3 . 34153 1 680 . 1 1 76 76 ASP C C 13 179.230 0.050 . 1 . . . . A 66 ASP C . 34153 1 681 . 1 1 76 76 ASP CA C 13 57.562 0.050 . 1 . . . . A 66 ASP CA . 34153 1 682 . 1 1 76 76 ASP N N 15 120.126 0.050 . 1 . . . . A 66 ASP N . 34153 1 683 . 1 1 77 77 GLU H H 1 7.768 0.005 . 1 . . . . A 67 GLU H . 34153 1 684 . 1 1 77 77 GLU HA H 1 4.050 0.005 . 1 . . . . A 67 GLU HA . 34153 1 685 . 1 1 77 77 GLU C C 13 180.284 0.050 . 1 . . . . A 67 GLU C . 34153 1 686 . 1 1 77 77 GLU CA C 13 59.026 0.050 . 1 . . . . A 67 GLU CA . 34153 1 687 . 1 1 77 77 GLU N N 15 121.395 0.050 . 1 . . . . A 67 GLU N . 34153 1 688 . 1 1 78 78 ARG H H 1 8.304 0.005 . 1 . . . . A 68 ARG H . 34153 1 689 . 1 1 78 78 ARG HA H 1 4.090 0.005 . 1 . . . . A 68 ARG HA . 34153 1 690 . 1 1 78 78 ARG C C 13 178.123 0.050 . 1 . . . . A 68 ARG C . 34153 1 691 . 1 1 78 78 ARG CA C 13 60.620 0.050 . 1 . . . . A 68 ARG CA . 34153 1 692 . 1 1 78 78 ARG CB C 13 29.274 0.050 . 1 . . . . A 68 ARG CB . 34153 1 693 . 1 1 78 78 ARG N N 15 118.113 0.050 . 1 . . . . A 68 ARG N . 34153 1 694 . 1 1 79 79 ARG H H 1 7.840 0.005 . 1 . . . . A 69 ARG H . 34153 1 695 . 1 1 79 79 ARG HA H 1 3.980 0.005 . 1 . . . . A 69 ARG HA . 34153 1 696 . 1 1 79 79 ARG HB2 H 1 2.010 0.005 . 2 . . . . A 69 ARG HB2 . 34153 1 697 . 1 1 79 79 ARG HB3 H 1 1.890 0.005 . 2 . . . . A 69 ARG HB3 . 34153 1 698 . 1 1 79 79 ARG C C 13 178.925 0.050 . 1 . . . . A 69 ARG C . 34153 1 699 . 1 1 79 79 ARG CA C 13 60.049 0.050 . 1 . . . . A 69 ARG CA . 34153 1 700 . 1 1 79 79 ARG CB C 13 29.977 0.050 . 1 . . . . A 69 ARG CB . 34153 1 701 . 1 1 79 79 ARG N N 15 119.609 0.050 . 1 . . . . A 69 ARG N . 34153 1 702 . 1 1 80 80 ALA H H 1 7.662 0.005 . 1 . . . . A 70 ALA H . 34153 1 703 . 1 1 80 80 ALA HA H 1 4.130 0.005 . 1 . . . . A 70 ALA HA . 34153 1 704 . 1 1 80 80 ALA HB1 H 1 1.490 0.005 . 1 . . . . A 70 ALA HB1 . 34153 1 705 . 1 1 80 80 ALA HB2 H 1 1.490 0.005 . 1 . . . . A 70 ALA HB2 . 34153 1 706 . 1 1 80 80 ALA HB3 H 1 1.490 0.005 . 1 . . . . A 70 ALA HB3 . 34153 1 707 . 1 1 80 80 ALA C C 13 179.769 0.050 . 1 . . . . A 70 ALA C . 34153 1 708 . 1 1 80 80 ALA CA C 13 54.551 0.050 . 1 . . . . A 70 ALA CA . 34153 1 709 . 1 1 80 80 ALA CB C 13 17.881 0.050 . 1 . . . . A 70 ALA CB . 34153 1 710 . 1 1 80 80 ALA N N 15 120.480 0.050 . 1 . . . . A 70 ALA N . 34153 1 711 . 1 1 81 81 LEU H H 1 7.668 0.005 . 1 . . . . A 71 LEU H . 34153 1 712 . 1 1 81 81 LEU HA H 1 4.080 0.005 . 1 . . . . A 71 LEU HA . 34153 1 713 . 1 1 81 81 LEU HB2 H 1 1.740 0.005 . 2 . . . . A 71 LEU HB2 . 34153 1 714 . 1 1 81 81 LEU HB3 H 1 1.840 0.005 . 2 . . . . A 71 LEU HB3 . 34153 1 715 . 1 1 81 81 LEU HG H 1 1.690 0.005 . 1 . . . . A 71 LEU HG . 34153 1 716 . 1 1 81 81 LEU HD11 H 1 0.950 0.005 . 2 . . . . A 71 LEU HD11 . 34153 1 717 . 1 1 81 81 LEU HD12 H 1 0.950 0.005 . 2 . . . . A 71 LEU HD12 . 34153 1 718 . 1 1 81 81 LEU HD13 H 1 0.950 0.005 . 2 . . . . A 71 LEU HD13 . 34153 1 719 . 1 1 81 81 LEU HD21 H 1 0.910 0.005 . 2 . . . . A 71 LEU HD21 . 34153 1 720 . 1 1 81 81 LEU HD22 H 1 0.910 0.005 . 2 . . . . A 71 LEU HD22 . 34153 1 721 . 1 1 81 81 LEU HD23 H 1 0.910 0.005 . 2 . . . . A 71 LEU HD23 . 34153 1 722 . 1 1 81 81 LEU C C 13 178.516 0.050 . 1 . . . . A 71 LEU C . 34153 1 723 . 1 1 81 81 LEU CA C 13 57.580 0.050 . 1 . . . . A 71 LEU CA . 34153 1 724 . 1 1 81 81 LEU CB C 13 42.158 0.050 . 1 . . . . A 71 LEU CB . 34153 1 725 . 1 1 81 81 LEU CG C 13 26.700 0.050 . 1 . . . . A 71 LEU CG . 34153 1 726 . 1 1 81 81 LEU CD1 C 13 24.700 0.050 . 2 . . . . A 71 LEU CD1 . 34153 1 727 . 1 1 81 81 LEU CD2 C 13 25.100 0.050 . 2 . . . . A 71 LEU CD2 . 34153 1 728 . 1 1 81 81 LEU N N 15 120.534 0.050 . 1 . . . . A 71 LEU N . 34153 1 729 . 1 1 82 82 LYS H H 1 8.075 0.005 . 1 . . . . A 72 LYS H . 34153 1 730 . 1 1 82 82 LYS HA H 1 4.030 0.005 . 1 . . . . A 72 LYS HA . 34153 1 731 . 1 1 82 82 LYS HB2 H 1 1.880 0.005 . 2 . . . . A 72 LYS HB2 . 34153 1 732 . 1 1 82 82 LYS HB3 H 1 1.880 0.005 . 2 . . . . A 72 LYS HB3 . 34153 1 733 . 1 1 82 82 LYS C C 13 178.839 0.050 . 1 . . . . A 72 LYS C . 34153 1 734 . 1 1 82 82 LYS CA C 13 59.034 0.050 . 1 . . . . A 72 LYS CA . 34153 1 735 . 1 1 82 82 LYS CB C 13 32.200 0.050 . 1 . . . . A 72 LYS CB . 34153 1 736 . 1 1 82 82 LYS N N 15 119.127 0.050 . 1 . . . . A 72 LYS N . 34153 1 737 . 1 1 83 83 ARG H H 1 7.847 0.005 . 1 . . . . A 73 ARG H . 34153 1 738 . 1 1 83 83 ARG HA H 1 4.160 0.005 . 1 . . . . A 73 ARG HA . 34153 1 739 . 1 1 83 83 ARG HB2 H 1 1.900 0.005 . 2 . . . . A 73 ARG HB2 . 34153 1 740 . 1 1 83 83 ARG HB3 H 1 1.800 0.005 . 2 . . . . A 73 ARG HB3 . 34153 1 741 . 1 1 83 83 ARG HG2 H 1 1.620 0.005 . 2 . . . . A 73 ARG HG2 . 34153 1 742 . 1 1 83 83 ARG HG3 H 1 1.710 0.005 . 2 . . . . A 73 ARG HG3 . 34153 1 743 . 1 1 83 83 ARG HD2 H 1 3.200 0.005 . 2 . . . . A 73 ARG HD2 . 34153 1 744 . 1 1 83 83 ARG HD3 H 1 3.200 0.005 . 2 . . . . A 73 ARG HD3 . 34153 1 745 . 1 1 83 83 ARG C C 13 178.002 0.050 . 1 . . . . A 73 ARG C . 34153 1 746 . 1 1 83 83 ARG CA C 13 58.100 0.050 . 1 . . . . A 73 ARG CA . 34153 1 747 . 1 1 83 83 ARG CB C 13 30.209 0.050 . 1 . . . . A 73 ARG CB . 34153 1 748 . 1 1 83 83 ARG CG C 13 26.700 0.050 . 1 . . . . A 73 ARG CG . 34153 1 749 . 1 1 83 83 ARG CD C 13 43.300 0.050 . 1 . . . . A 73 ARG CD . 34153 1 750 . 1 1 83 83 ARG N N 15 119.025 0.050 . 1 . . . . A 73 ARG N . 34153 1 751 . 1 1 84 84 ARG H H 1 8.058 0.005 . 1 . . . . A 74 ARG H . 34153 1 752 . 1 1 84 84 ARG HA H 1 4.140 0.005 . 1 . . . . A 74 ARG HA . 34153 1 753 . 1 1 84 84 ARG HB2 H 1 1.920 0.005 . 2 . . . . A 74 ARG HB2 . 34153 1 754 . 1 1 84 84 ARG HB3 H 1 1.920 0.005 . 2 . . . . A 74 ARG HB3 . 34153 1 755 . 1 1 84 84 ARG C C 13 177.873 0.050 . 1 . . . . A 74 ARG C . 34153 1 756 . 1 1 84 84 ARG CA C 13 58.105 0.050 . 1 . . . . A 74 ARG CA . 34153 1 757 . 1 1 84 84 ARG CB C 13 30.113 0.050 . 1 . . . . A 74 ARG CB . 34153 1 758 . 1 1 84 84 ARG N N 15 120.470 0.050 . 1 . . . . A 74 ARG N . 34153 1 759 . 1 1 85 85 ASN H H 1 8.389 0.005 . 1 . . . . A 75 ASN H . 34153 1 760 . 1 1 85 85 ASN HA H 1 4.600 0.005 . 1 . . . . A 75 ASN HA . 34153 1 761 . 1 1 85 85 ASN HB2 H 1 2.680 0.005 . 2 . . . . A 75 ASN HB2 . 34153 1 762 . 1 1 85 85 ASN HB3 H 1 2.830 0.005 . 2 . . . . A 75 ASN HB3 . 34153 1 763 . 1 1 85 85 ASN C C 13 175.999 0.050 . 1 . . . . A 75 ASN C . 34153 1 764 . 1 1 85 85 ASN CA C 13 53.856 0.050 . 1 . . . . A 75 ASN CA . 34153 1 765 . 1 1 85 85 ASN CB C 13 38.309 0.050 . 1 . . . . A 75 ASN CB . 34153 1 766 . 1 1 85 85 ASN N N 15 118.754 0.050 . 1 . . . . A 75 ASN N . 34153 1 767 . 1 1 86 86 ALA H H 1 7.963 0.005 . 1 . . . . A 76 ALA H . 34153 1 768 . 1 1 86 86 ALA HA H 1 4.260 0.005 . 1 . . . . A 76 ALA HA . 34153 1 769 . 1 1 86 86 ALA HB1 H 1 1.460 0.005 . 1 . . . . A 76 ALA HB1 . 34153 1 770 . 1 1 86 86 ALA HB2 H 1 1.460 0.005 . 1 . . . . A 76 ALA HB2 . 34153 1 771 . 1 1 86 86 ALA HB3 H 1 1.460 0.005 . 1 . . . . A 76 ALA HB3 . 34153 1 772 . 1 1 86 86 ALA C C 13 178.460 0.050 . 1 . . . . A 76 ALA C . 34153 1 773 . 1 1 86 86 ALA CA C 13 53.334 0.050 . 1 . . . . A 76 ALA CA . 34153 1 774 . 1 1 86 86 ALA CB C 13 18.710 0.050 . 1 . . . . A 76 ALA CB . 34153 1 775 . 1 1 86 86 ALA N N 15 123.200 0.050 . 1 . . . . A 76 ALA N . 34153 1 776 . 1 1 87 87 ARG H H 1 8.075 0.005 . 1 . . . . A 77 ARG H . 34153 1 777 . 1 1 87 87 ARG HA H 1 4.320 0.005 . 1 . . . . A 77 ARG HA . 34153 1 778 . 1 1 87 87 ARG HB2 H 1 1.940 0.005 . 2 . . . . A 77 ARG HB2 . 34153 1 779 . 1 1 87 87 ARG HB3 H 1 1.880 0.005 . 2 . . . . A 77 ARG HB3 . 34153 1 780 . 1 1 87 87 ARG C C 13 177.144 0.050 . 1 . . . . A 77 ARG C . 34153 1 781 . 1 1 87 87 ARG CA C 13 56.761 0.050 . 1 . . . . A 77 ARG CA . 34153 1 782 . 1 1 87 87 ARG CB C 13 30.367 0.050 . 1 . . . . A 77 ARG CB . 34153 1 783 . 1 1 87 87 ARG N N 15 119.026 0.050 . 1 . . . . A 77 ARG N . 34153 1 784 . 1 1 88 88 THR H H 1 8.062 0.005 . 1 . . . . A 78 THR H . 34153 1 785 . 1 1 88 88 THR HA H 1 4.250 0.005 . 1 . . . . A 78 THR HA . 34153 1 786 . 1 1 88 88 THR HB H 1 4.250 0.005 . 1 . . . . A 78 THR HB . 34153 1 787 . 1 1 88 88 THR HG21 H 1 1.190 0.005 . 1 . . . . A 78 THR HG21 . 34153 1 788 . 1 1 88 88 THR HG22 H 1 1.190 0.005 . 1 . . . . A 78 THR HG22 . 34153 1 789 . 1 1 88 88 THR HG23 H 1 1.190 0.005 . 1 . . . . A 78 THR HG23 . 34153 1 790 . 1 1 88 88 THR C C 13 174.815 0.050 . 1 . . . . A 78 THR C . 34153 1 791 . 1 1 88 88 THR CA C 13 62.486 0.050 . 1 . . . . A 78 THR CA . 34153 1 792 . 1 1 88 88 THR CB C 13 69.579 0.050 . 1 . . . . A 78 THR CB . 34153 1 793 . 1 1 88 88 THR CG2 C 13 21.550 0.050 . 1 . . . . A 78 THR CG2 . 34153 1 794 . 1 1 88 88 THR N N 15 114.814 0.050 . 1 . . . . A 78 THR N . 34153 1 795 . 1 1 89 89 LYS H H 1 8.224 0.005 . 1 . . . . A 79 LYS H . 34153 1 796 . 1 1 89 89 LYS HA H 1 4.280 0.005 . 1 . . . . A 79 LYS HA . 34153 1 797 . 1 1 89 89 LYS HB2 H 1 1.840 0.005 . 2 . . . . A 79 LYS HB2 . 34153 1 798 . 1 1 89 89 LYS HB3 H 1 1.780 0.005 . 2 . . . . A 79 LYS HB3 . 34153 1 799 . 1 1 89 89 LYS C C 13 176.461 0.050 . 1 . . . . A 79 LYS C . 34153 1 800 . 1 1 89 89 LYS CA C 13 56.526 0.050 . 1 . . . . A 79 LYS CA . 34153 1 801 . 1 1 89 89 LYS CB C 13 32.697 0.050 . 1 . . . . A 79 LYS CB . 34153 1 802 . 1 1 89 89 LYS N N 15 123.629 0.050 . 1 . . . . A 79 LYS N . 34153 1 803 . 1 1 90 90 ALA H H 1 8.232 0.005 . 1 . . . . A 80 ALA H . 34153 1 804 . 1 1 90 90 ALA HA H 1 4.280 0.005 . 1 . . . . A 80 ALA HA . 34153 1 805 . 1 1 90 90 ALA HB1 H 1 1.410 0.005 . 1 . . . . A 80 ALA HB1 . 34153 1 806 . 1 1 90 90 ALA HB2 H 1 1.410 0.005 . 1 . . . . A 80 ALA HB2 . 34153 1 807 . 1 1 90 90 ALA HB3 H 1 1.410 0.005 . 1 . . . . A 80 ALA HB3 . 34153 1 808 . 1 1 90 90 ALA C C 13 177.800 0.050 . 1 . . . . A 80 ALA C . 34153 1 809 . 1 1 90 90 ALA CA C 13 52.548 0.050 . 1 . . . . A 80 ALA CA . 34153 1 810 . 1 1 90 90 ALA CB C 13 18.990 0.050 . 1 . . . . A 80 ALA CB . 34153 1 811 . 1 1 90 90 ALA N N 15 124.872 0.050 . 1 . . . . A 80 ALA N . 34153 1 812 . 1 1 91 91 ARG H H 1 8.327 0.005 . 1 . . . . A 81 ARG H . 34153 1 813 . 1 1 91 91 ARG HA H 1 4.390 0.005 . 1 . . . . A 81 ARG HA . 34153 1 814 . 1 1 91 91 ARG HB2 H 1 1.780 0.005 . 2 . . . . A 81 ARG HB2 . 34153 1 815 . 1 1 91 91 ARG HB3 H 1 1.880 0.005 . 2 . . . . A 81 ARG HB3 . 34153 1 816 . 1 1 91 91 ARG HG2 H 1 1.620 0.005 . 2 . . . . A 81 ARG HG2 . 34153 1 817 . 1 1 91 91 ARG HG3 H 1 1.670 0.005 . 2 . . . . A 81 ARG HG3 . 34153 1 818 . 1 1 91 91 ARG HD2 H 1 2.840 0.005 . 2 . . . . A 81 ARG HD2 . 34153 1 819 . 1 1 91 91 ARG HD3 H 1 3.190 0.005 . 2 . . . . A 81 ARG HD3 . 34153 1 820 . 1 1 91 91 ARG C C 13 176.563 0.050 . 1 . . . . A 81 ARG C . 34153 1 821 . 1 1 91 91 ARG CA C 13 56.151 0.050 . 1 . . . . A 81 ARG CA . 34153 1 822 . 1 1 91 91 ARG CB C 13 30.577 0.050 . 1 . . . . A 81 ARG CB . 34153 1 823 . 1 1 91 91 ARG CG C 13 27.110 0.050 . 1 . . . . A 81 ARG CG . 34153 1 824 . 1 1 91 91 ARG CD C 13 43.220 0.050 . 1 . . . . A 81 ARG CD . 34153 1 825 . 1 1 91 91 ARG N N 15 120.331 0.050 . 1 . . . . A 81 ARG N . 34153 1 826 . 1 1 92 92 THR H H 1 8.209 0.005 . 1 . . . . A 82 THR H . 34153 1 827 . 1 1 92 92 THR HA H 1 4.390 0.005 . 1 . . . . A 82 THR HA . 34153 1 828 . 1 1 92 92 THR HB H 1 4.250 0.005 . 1 . . . . A 82 THR HB . 34153 1 829 . 1 1 92 92 THR HG21 H 1 1.220 0.005 . 1 . . . . A 82 THR HG21 . 34153 1 830 . 1 1 92 92 THR HG22 H 1 1.220 0.005 . 1 . . . . A 82 THR HG22 . 34153 1 831 . 1 1 92 92 THR HG23 H 1 1.220 0.005 . 1 . . . . A 82 THR HG23 . 34153 1 832 . 1 1 92 92 THR C C 13 175.058 0.050 . 1 . . . . A 82 THR C . 34153 1 833 . 1 1 92 92 THR CA C 13 61.809 0.050 . 1 . . . . A 82 THR CA . 34153 1 834 . 1 1 92 92 THR CB C 13 69.784 0.050 . 1 . . . . A 82 THR CB . 34153 1 835 . 1 1 92 92 THR CG2 C 13 21.440 0.050 . 1 . . . . A 82 THR CG2 . 34153 1 836 . 1 1 92 92 THR N N 15 114.600 0.050 . 1 . . . . A 82 THR N . 34153 1 837 . 1 1 93 93 GLY H H 1 8.442 0.005 . 1 . . . . A 83 GLY H . 34153 1 838 . 1 1 93 93 GLY HA2 H 1 3.950 0.005 . 2 . . . . A 83 GLY HA2 . 34153 1 839 . 1 1 93 93 GLY HA3 H 1 4.070 0.005 . 2 . . . . A 83 GLY HA3 . 34153 1 840 . 1 1 93 93 GLY C C 13 173.255 0.050 . 1 . . . . A 83 GLY C . 34153 1 841 . 1 1 93 93 GLY CA C 13 45.352 0.050 . 1 . . . . A 83 GLY CA . 34153 1 842 . 1 1 93 93 GLY N N 15 111.727 0.050 . 1 . . . . A 83 GLY N . 34153 1 843 . 1 1 94 94 VAL H H 1 7.630 0.005 . 1 . . . . A 84 VAL H . 34153 1 844 . 1 1 94 94 VAL HA H 1 4.080 0.005 . 1 . . . . A 84 VAL HA . 34153 1 845 . 1 1 94 94 VAL HB H 1 2.110 0.005 . 1 . . . . A 84 VAL HB . 34153 1 846 . 1 1 94 94 VAL HG11 H 1 0.850 0.005 . 2 . . . . A 84 VAL HG11 . 34153 1 847 . 1 1 94 94 VAL HG12 H 1 0.850 0.005 . 2 . . . . A 84 VAL HG12 . 34153 1 848 . 1 1 94 94 VAL HG13 H 1 0.850 0.005 . 2 . . . . A 84 VAL HG13 . 34153 1 849 . 1 1 94 94 VAL HG21 H 1 0.890 0.005 . 2 . . . . A 84 VAL HG21 . 34153 1 850 . 1 1 94 94 VAL HG22 H 1 0.890 0.005 . 2 . . . . A 84 VAL HG22 . 34153 1 851 . 1 1 94 94 VAL HG23 H 1 0.890 0.005 . 2 . . . . A 84 VAL HG23 . 34153 1 852 . 1 1 94 94 VAL C C 13 181.186 0.050 . 1 . . . . A 84 VAL C . 34153 1 853 . 1 1 94 94 VAL CA C 13 63.526 0.050 . 1 . . . . A 84 VAL CA . 34153 1 854 . 1 1 94 94 VAL CB C 13 32.810 0.050 . 1 . . . . A 84 VAL CB . 34153 1 855 . 1 1 94 94 VAL CG1 C 13 19.910 0.050 . 2 . . . . A 84 VAL CG1 . 34153 1 856 . 1 1 94 94 VAL CG2 C 13 21.520 0.050 . 2 . . . . A 84 VAL CG2 . 34153 1 857 . 1 1 94 94 VAL N N 15 122.733 0.050 . 1 . . . . A 84 VAL N . 34153 1 stop_ save_