data_34831 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34831 _Entry.Title ; Molecular Docking of SPF30 Tudor domain with synthetic inhibitor 4-(pyridin-2-yl)thiazol-2-amine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-04 _Entry.Accession_date 2023-07-04 _Entry.Last_release_date 2023-11-07 _Entry.Original_release_date 2023-11-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Borggraefe J. . . . 34831 2 S. Gaussmann S. . . . 34831 3 M. Sattler M. . . . 34831 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA BINDING PROTEIN' . 34831 complex . 34831 inhibitor . 34831 'tudor domain' . 34831 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34831 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 34831 '1H chemical shifts' 322 34831 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 . . 2023-11-11 . original BMRB . 34831 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8POI 'BMRB Entry Tracking System' 34831 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34831 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37587144 _Citation.DOI 10.1038/s41467-023-40124-0 _Citation.Full_citation . _Citation.Title ; Pharmacological perturbation of the phase-separating protein SMNDC1. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 4504 _Citation.Page_last 4504 _Citation.Year 2023 _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 L. Enders L. . . . 34831 1 2 M. Siklos M. . . . 34831 1 3 J. Borggrafe J. . . . 34831 1 4 S. Gaussmann S. . . . 34831 1 5 A. Koren A. . . . 34831 1 6 M. Malik M. . . . 34831 1 7 T. Tomek T. . . . 34831 1 8 M. Schuster M. . . . 34831 1 9 J. Reinis J. . . . 34831 1 10 E. Hahn E. . . . 34831 1 11 A. Rukavina A. . . . 34831 1 12 A. Reicher A. . . . 34831 1 13 T. Casteels T. . . . 34831 1 14 C. Bock C. . . . 34831 1 15 G. Winter G. E. . . 34831 1 16 J. Hannich J. T. . . 34831 1 17 M. Sattler M. . . . 34831 1 18 S. Kubicek S. . . . 34831 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34831 _Assembly.ID 1 _Assembly.Name 'Survival of motor neuron-related-splicing factor 30' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34831 1 2 unit_2 2 $entity_2 B A no . . . . . . 34831 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34831 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASTQPTHSWKVGDKCMAVWS EDGQCYEAEIEEIDEENGTA AITFAGYGNAEVTPLLNLKP VEEG ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6935.511 _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 '30 kDa splicing factor SMNrp' common 34831 1 'SMN-related protein' common 34831 1 'Survival motor neuron domain-containing protein 1' common 34831 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 65 ALA . 34831 1 2 66 SER . 34831 1 3 67 THR . 34831 1 4 68 GLN . 34831 1 5 69 PRO . 34831 1 6 70 THR . 34831 1 7 71 HIS . 34831 1 8 72 SER . 34831 1 9 73 TRP . 34831 1 10 74 LYS . 34831 1 11 75 VAL . 34831 1 12 76 GLY . 34831 1 13 77 ASP . 34831 1 14 78 LYS . 34831 1 15 79 CYS . 34831 1 16 80 MET . 34831 1 17 81 ALA . 34831 1 18 82 VAL . 34831 1 19 83 TRP . 34831 1 20 84 SER . 34831 1 21 85 GLU . 34831 1 22 86 ASP . 34831 1 23 87 GLY . 34831 1 24 88 GLN . 34831 1 25 89 CYS . 34831 1 26 90 TYR . 34831 1 27 91 GLU . 34831 1 28 92 ALA . 34831 1 29 93 GLU . 34831 1 30 94 ILE . 34831 1 31 95 GLU . 34831 1 32 96 GLU . 34831 1 33 97 ILE . 34831 1 34 98 ASP . 34831 1 35 99 GLU . 34831 1 36 100 GLU . 34831 1 37 101 ASN . 34831 1 38 102 GLY . 34831 1 39 103 THR . 34831 1 40 104 ALA . 34831 1 41 105 ALA . 34831 1 42 106 ILE . 34831 1 43 107 THR . 34831 1 44 108 PHE . 34831 1 45 109 ALA . 34831 1 46 110 GLY . 34831 1 47 111 TYR . 34831 1 48 112 GLY . 34831 1 49 113 ASN . 34831 1 50 114 ALA . 34831 1 51 115 GLU . 34831 1 52 116 VAL . 34831 1 53 117 THR . 34831 1 54 118 PRO . 34831 1 55 119 LEU . 34831 1 56 120 LEU . 34831 1 57 121 ASN . 34831 1 58 122 LEU . 34831 1 59 123 LYS . 34831 1 60 124 PRO . 34831 1 61 125 VAL . 34831 1 62 126 GLU . 34831 1 63 127 GLU . 34831 1 64 128 GLY . 34831 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 34831 1 . SER 2 2 34831 1 . THR 3 3 34831 1 . GLN 4 4 34831 1 . PRO 5 5 34831 1 . THR 6 6 34831 1 . HIS 7 7 34831 1 . SER 8 8 34831 1 . TRP 9 9 34831 1 . LYS 10 10 34831 1 . VAL 11 11 34831 1 . GLY 12 12 34831 1 . ASP 13 13 34831 1 . LYS 14 14 34831 1 . CYS 15 15 34831 1 . MET 16 16 34831 1 . ALA 17 17 34831 1 . VAL 18 18 34831 1 . TRP 19 19 34831 1 . SER 20 20 34831 1 . GLU 21 21 34831 1 . ASP 22 22 34831 1 . GLY 23 23 34831 1 . GLN 24 24 34831 1 . CYS 25 25 34831 1 . TYR 26 26 34831 1 . GLU 27 27 34831 1 . ALA 28 28 34831 1 . GLU 29 29 34831 1 . ILE 30 30 34831 1 . GLU 31 31 34831 1 . GLU 32 32 34831 1 . ILE 33 33 34831 1 . ASP 34 34 34831 1 . GLU 35 35 34831 1 . GLU 36 36 34831 1 . ASN 37 37 34831 1 . GLY 38 38 34831 1 . THR 39 39 34831 1 . ALA 40 40 34831 1 . ALA 41 41 34831 1 . ILE 42 42 34831 1 . THR 43 43 34831 1 . PHE 44 44 34831 1 . ALA 45 45 34831 1 . GLY 46 46 34831 1 . TYR 47 47 34831 1 . GLY 48 48 34831 1 . ASN 49 49 34831 1 . ALA 50 50 34831 1 . GLU 51 51 34831 1 . VAL 52 52 34831 1 . THR 53 53 34831 1 . PRO 54 54 34831 1 . LEU 55 55 34831 1 . LEU 56 56 34831 1 . ASN 57 57 34831 1 . LEU 58 58 34831 1 . LYS 59 59 34831 1 . PRO 60 60 34831 1 . VAL 61 61 34831 1 . GLU 62 62 34831 1 . GLU 63 63 34831 1 . GLY 64 64 34831 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34831 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ZTI _Entity.Nonpolymer_comp_label $chem_comp_ZTI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 177.226 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 1 ZTI . 34831 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 34831 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'SMNDC1, SMNR, SPF30' . 34831 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 34831 _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' 'Escherichia coli BL21' . . 511693 . . . . . . . . . . . . 34831 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZTI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZTI _Chem_comp.Entry_ID 34831 _Chem_comp.ID ZTI _Chem_comp.Provenance PDB _Chem_comp.Name 4-pyridin-2-yl-1,3-thiazol-2-amine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZTI _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C8 H7 N3 S' _Chem_comp.Formula_weight 177.226 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 361 . 34831 ZTI N1 . N1 . . N . . N . . . . . yes . . . . . . . . . . . . . . 362 . 34831 ZTI S1 . S1 . . S . . N . . . . . yes . . . . . . . . . . . . . . 363 . 34831 ZTI C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 364 . 34831 ZTI N2 . N2 . . N . . N . . . . . yes . . . . . . . . . . . . . . 365 . 34831 ZTI C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 366 . 34831 ZTI N3 . N3 . . N . . N . . . . . no . . . . . . . . . . . . . . 367 . 34831 ZTI C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 368 . 34831 ZTI C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 369 . 34831 ZTI C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 370 . 34831 ZTI C7 . C7 . . C . . N . . . . . yes . . . . . . . . . . . . . . 371 . 34831 ZTI C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 372 . 34831 ZTI H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 373 . 34831 ZTI H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 374 . 34831 ZTI H31 . H31 . . H . . N . . . . . no . . . . . . . . . . . . . . 375 . 34831 ZTI H33 . H33 . . H . . N . . . . . no . . . . . . . . . . . . . . 376 . 34831 ZTI H32 . H32 . . H . . N . . . . . no . . . . . . . . . . . . . . 377 . 34831 ZTI H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 378 . 34831 ZTI H7 . H7 . . H . . N . . . . . no . . . . . . . . . . . . . . 379 . 34831 ZTI 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 N3 C8 no N 348 . 34831 ZTI 2 . DOUB C8 N2 yes N 349 . 34831 ZTI 3 . SING C8 S1 yes N 350 . 34831 ZTI 4 . SING N2 C6 yes N 351 . 34831 ZTI 5 . SING S1 C7 yes N 352 . 34831 ZTI 6 . DOUB C6 C7 yes N 353 . 34831 ZTI 7 . SING C6 C5 no N 354 . 34831 ZTI 8 . DOUB N1 C5 yes N 355 . 34831 ZTI 9 . SING N1 C1 yes N 356 . 34831 ZTI 10 . SING C5 C4 yes N 357 . 34831 ZTI 11 . DOUB C1 C2 yes N 358 . 34831 ZTI 12 . DOUB C4 C3 yes N 359 . 34831 ZTI 13 . SING C2 C3 yes N 360 . 34831 ZTI 14 . SING C1 H1 no N 361 . 34831 ZTI 15 . SING C2 H2 no N 362 . 34831 ZTI 16 . SING C3 H31 no N 363 . 34831 ZTI 17 . SING N3 H33 no N 364 . 34831 ZTI 18 . SING N3 H32 no N 365 . 34831 ZTI 19 . SING C4 H4 no N 366 . 34831 ZTI 20 . SING C7 H7 no N 367 . 34831 ZTI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34831 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] SPF30(65-128), 20 mM NA- cmp13, 20 mM NA- sodium phosphate, 50 mM NA- NaCl, 5 mM NA- DTT, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SPF30(65-128) '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34831 1 2 cmp13 NA- . . . . . . 20 . . mM . . . . 34831 1 3 'sodium phosphate' NA- . . . . . . 20 . . mM . . . . 34831 1 4 NaCl NA- . . . . . . 50 . . mM . . . . 34831 1 5 DTT NA- . . . . . . 5 . . mM . . . . 34831 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 34831 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 70 . mM 34831 1 pH 6.5 . pH 34831 1 pressure 1 . atm 34831 1 temperature 298 . K 34831 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34831 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34831 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34831 1 'peak picking' . 34831 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34831 _Software.ID 2 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34831 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34831 2 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 34831 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'H/N/C triple-resonance cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34831 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 III' . 800 . . . 34831 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 34831 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34831 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34831 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34831 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34831 1 5 '2D NOESY w1-13C-filtered' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34831 1 6 '3D NOESY w2-w1-13C filtered' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34831 1 7 '2D NOESY w2-13C-filtered' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34831 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 34831 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 external indirect 0.251449530 . . . . . 34831 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34831 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34831 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 34831 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Assignment transferred from BMRB 18006 (Tripsianes et al., 2011)' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34831 1 2 '2D 1H-13C HSQC aromatic' . . . 34831 1 3 '2D 1H-13C HSQC aliphatic' . . . 34831 1 4 '3D HCCH-TOCSY' . . . 34831 1 5 '2D NOESY w1-13C-filtered' . . . 34831 1 6 '3D NOESY w2-w1-13C filtered' . . . 34831 1 7 '2D NOESY w2-13C-filtered' . . . 34831 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 HA H 1 4.271 0.020 . 1 . . . . A 65 ALA HA . 34831 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.331 0.020 . 1 . . . . A 65 ALA HB1 . 34831 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.331 0.020 . 1 . . . . A 65 ALA HB2 . 34831 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.331 0.020 . 1 . . . . A 65 ALA HB3 . 34831 1 5 . 1 . 1 1 1 ALA CA C 13 52.413 0.3 . 1 . . . . A 65 ALA CA . 34831 1 6 . 1 . 1 1 1 ALA CB C 13 19.186 0.3 . 1 . . . . A 65 ALA CB . 34831 1 7 . 1 . 1 2 2 SER HA H 1 4.419 0.020 . 1 . . . . A 66 SER HA . 34831 1 8 . 1 . 1 2 2 SER HB2 H 1 3.782 0.020 . 2 . . . . A 66 SER HB2 . 34831 1 9 . 1 . 1 2 2 SER HB3 H 1 3.834 0.020 . 2 . . . . A 66 SER HB3 . 34831 1 10 . 1 . 1 2 2 SER CA C 13 58.085 0.3 . 1 . . . . A 66 SER CA . 34831 1 11 . 1 . 1 2 2 SER CB C 13 63.628 0.3 . 1 . . . . A 66 SER CB . 34831 1 12 . 1 . 1 3 3 THR HA H 1 4.283 0.020 . 1 . . . . A 67 THR HA . 34831 1 13 . 1 . 1 3 3 THR HB H 1 4.157 0.020 . 1 . . . . A 67 THR HB . 34831 1 14 . 1 . 1 3 3 THR HG21 H 1 1.117 0.020 . 1 . . . . A 67 THR HG21 . 34831 1 15 . 1 . 1 3 3 THR HG22 H 1 1.117 0.020 . 1 . . . . A 67 THR HG22 . 34831 1 16 . 1 . 1 3 3 THR HG23 H 1 1.117 0.020 . 1 . . . . A 67 THR HG23 . 34831 1 17 . 1 . 1 3 3 THR CA C 13 61.589 0.3 . 1 . . . . A 67 THR CA . 34831 1 18 . 1 . 1 3 3 THR CB C 13 69.597 0.3 . 1 . . . . A 67 THR CB . 34831 1 19 . 1 . 1 3 3 THR CG2 C 13 21.568 0.3 . 1 . . . . A 67 THR CG2 . 34831 1 20 . 1 . 1 4 4 GLN HA H 1 4.568 0.020 . 1 . . . . A 68 GLN HA . 34831 1 21 . 1 . 1 4 4 GLN HB2 H 1 1.854 0.020 . 2 . . . . A 68 GLN HB2 . 34831 1 22 . 1 . 1 4 4 GLN HB3 H 1 2.019 0.020 . 2 . . . . A 68 GLN HB3 . 34831 1 23 . 1 . 1 4 4 GLN HG3 H 1 2.306 0.020 . 1 . . . . A 68 GLN HG3 . 34831 1 24 . 1 . 1 4 4 GLN CA C 13 53.517 0.3 . 1 . . . . A 68 GLN CA . 34831 1 25 . 1 . 1 4 4 GLN CB C 13 28.920 0.3 . 1 . . . . A 68 GLN CB . 34831 1 26 . 1 . 1 4 4 GLN CG C 13 33.294 0.3 . 1 . . . . A 68 GLN CG . 34831 1 27 . 1 . 1 5 5 PRO HA H 1 4.414 0.020 . 1 . . . . A 69 PRO HA . 34831 1 28 . 1 . 1 5 5 PRO HB2 H 1 1.804 0.020 . 2 . . . . A 69 PRO HB2 . 34831 1 29 . 1 . 1 5 5 PRO HB3 H 1 2.204 0.020 . 2 . . . . A 69 PRO HB3 . 34831 1 30 . 1 . 1 5 5 PRO HG3 H 1 1.931 0.020 . 1 . . . . A 69 PRO HG3 . 34831 1 31 . 1 . 1 5 5 PRO HD2 H 1 3.592 0.020 . 2 . . . . A 69 PRO HD2 . 34831 1 32 . 1 . 1 5 5 PRO HD3 H 1 3.733 0.020 . 2 . . . . A 69 PRO HD3 . 34831 1 33 . 1 . 1 5 5 PRO CA C 13 62.981 0.3 . 1 . . . . A 69 PRO CA . 34831 1 34 . 1 . 1 5 5 PRO CB C 13 32.089 0.3 . 1 . . . . A 69 PRO CB . 34831 1 35 . 1 . 1 5 5 PRO CG C 13 27.366 0.3 . 1 . . . . A 69 PRO CG . 34831 1 36 . 1 . 1 5 5 PRO CD C 13 50.620 0.3 . 1 . . . . A 69 PRO CD . 34831 1 37 . 1 . 1 6 6 THR HA H 1 4.164 0.020 . 1 . . . . A 70 THR HA . 34831 1 38 . 1 . 1 6 6 THR HB H 1 4.076 0.020 . 1 . . . . A 70 THR HB . 34831 1 39 . 1 . 1 6 6 THR HG21 H 1 1.105 0.020 . 1 . . . . A 70 THR HG21 . 34831 1 40 . 1 . 1 6 6 THR HG22 H 1 1.105 0.020 . 1 . . . . A 70 THR HG22 . 34831 1 41 . 1 . 1 6 6 THR HG23 H 1 1.105 0.020 . 1 . . . . A 70 THR HG23 . 34831 1 42 . 1 . 1 6 6 THR CA C 13 61.751 0.3 . 1 . . . . A 70 THR CA . 34831 1 43 . 1 . 1 6 6 THR CB C 13 69.625 0.3 . 1 . . . . A 70 THR CB . 34831 1 44 . 1 . 1 6 6 THR CG2 C 13 21.539 0.3 . 1 . . . . A 70 THR CG2 . 34831 1 45 . 1 . 1 7 7 HIS HA H 1 4.341 0.020 . 1 . . . . A 71 HIS HA . 34831 1 46 . 1 . 1 7 7 HIS HB2 H 1 2.577 0.020 . 2 . . . . A 71 HIS HB2 . 34831 1 47 . 1 . 1 7 7 HIS HB3 H 1 2.805 0.020 . 2 . . . . A 71 HIS HB3 . 34831 1 48 . 1 . 1 7 7 HIS HD2 H 1 6.068 0.020 . 1 . . . . A 71 HIS HD2 . 34831 1 49 . 1 . 1 7 7 HIS HE1 H 1 7.818 0.020 . 1 . . . . A 71 HIS HE1 . 34831 1 50 . 1 . 1 7 7 HIS CA C 13 55.391 0.3 . 1 . . . . A 71 HIS CA . 34831 1 51 . 1 . 1 7 7 HIS CB C 13 30.649 0.3 . 1 . . . . A 71 HIS CB . 34831 1 52 . 1 . 1 7 7 HIS CD2 C 13 119.188 0.3 . 1 . . . . A 71 HIS CD2 . 34831 1 53 . 1 . 1 7 7 HIS CE1 C 13 137.021 0.3 . 1 . . . . A 71 HIS CE1 . 34831 1 54 . 1 . 1 8 8 SER HA H 1 4.349 0.020 . 1 . . . . A 72 SER HA . 34831 1 55 . 1 . 1 8 8 SER HB2 H 1 3.499 0.020 . 2 . . . . A 72 SER HB2 . 34831 1 56 . 1 . 1 8 8 SER HB3 H 1 3.584 0.020 . 2 . . . . A 72 SER HB3 . 34831 1 57 . 1 . 1 8 8 SER CA C 13 56.938 0.3 . 1 . . . . A 72 SER CA . 34831 1 58 . 1 . 1 8 8 SER CB C 13 63.157 0.3 . 1 . . . . A 72 SER CB . 34831 1 59 . 1 . 1 9 9 TRP HA H 1 4.732 0.020 . 1 . . . . A 73 TRP HA . 34831 1 60 . 1 . 1 9 9 TRP HB2 H 1 2.845 0.020 . 2 . . . . A 73 TRP HB2 . 34831 1 61 . 1 . 1 9 9 TRP HB3 H 1 2.996 0.020 . 2 . . . . A 73 TRP HB3 . 34831 1 62 . 1 . 1 9 9 TRP HD1 H 1 7.119 0.020 . 1 . . . . A 73 TRP HD1 . 34831 1 63 . 1 . 1 9 9 TRP HE3 H 1 8.008 0.020 . 1 . . . . A 73 TRP HE3 . 34831 1 64 . 1 . 1 9 9 TRP HZ2 H 1 6.792 0.020 . 1 . . . . A 73 TRP HZ2 . 34831 1 65 . 1 . 1 9 9 TRP HZ3 H 1 7.168 0.020 . 1 . . . . A 73 TRP HZ3 . 34831 1 66 . 1 . 1 9 9 TRP HH2 H 1 6.626 0.020 . 1 . . . . A 73 TRP HH2 . 34831 1 67 . 1 . 1 9 9 TRP CA C 13 56.727 0.3 . 1 . . . . A 73 TRP CA . 34831 1 68 . 1 . 1 9 9 TRP CB C 13 32.151 0.3 . 1 . . . . A 73 TRP CB . 34831 1 69 . 1 . 1 9 9 TRP CD1 C 13 127.302 0.3 . 1 . . . . A 73 TRP CD1 . 34831 1 70 . 1 . 1 9 9 TRP CE3 C 13 122.315 0.3 . 1 . . . . A 73 TRP CE3 . 34831 1 71 . 1 . 1 9 9 TRP CZ2 C 13 113.657 0.3 . 1 . . . . A 73 TRP CZ2 . 34831 1 72 . 1 . 1 9 9 TRP CZ3 C 13 121.132 0.3 . 1 . . . . A 73 TRP CZ3 . 34831 1 73 . 1 . 1 9 9 TRP CH2 C 13 123.498 0.3 . 1 . . . . A 73 TRP CH2 . 34831 1 74 . 1 . 1 10 10 LYS HA H 1 4.558 0.020 . 1 . . . . A 74 LYS HA . 34831 1 75 . 1 . 1 10 10 LYS HB2 H 1 1.678 0.020 . 2 . . . . A 74 LYS HB2 . 34831 1 76 . 1 . 1 10 10 LYS HB3 H 1 1.732 0.020 . 2 . . . . A 74 LYS HB3 . 34831 1 77 . 1 . 1 10 10 LYS HG2 H 1 1.267 0.020 . 2 . . . . A 74 LYS HG2 . 34831 1 78 . 1 . 1 10 10 LYS HG3 H 1 1.470 0.020 . 2 . . . . A 74 LYS HG3 . 34831 1 79 . 1 . 1 10 10 LYS HD2 H 1 1.627 0.020 . 1 . . . . A 74 LYS HD2 . 34831 1 80 . 1 . 1 10 10 LYS HE3 H 1 2.936 0.020 . 1 . . . . A 74 LYS HE3 . 34831 1 81 . 1 . 1 10 10 LYS CA C 13 54.206 0.3 . 1 . . . . A 74 LYS CA . 34831 1 82 . 1 . 1 10 10 LYS CB C 13 35.759 0.3 . 1 . . . . A 74 LYS CB . 34831 1 83 . 1 . 1 10 10 LYS CG C 13 23.666 0.3 . 1 . . . . A 74 LYS CG . 34831 1 84 . 1 . 1 10 10 LYS CD C 13 29.067 0.3 . 1 . . . . A 74 LYS CD . 34831 1 85 . 1 . 1 10 10 LYS CE C 13 41.899 0.3 . 1 . . . . A 74 LYS CE . 34831 1 86 . 1 . 1 11 11 VAL HA H 1 3.167 0.020 . 1 . . . . A 75 VAL HA . 34831 1 87 . 1 . 1 11 11 VAL HB H 1 1.820 0.020 . 1 . . . . A 75 VAL HB . 34831 1 88 . 1 . 1 11 11 VAL HG11 H 1 0.852 0.020 . 2 . . . . A 75 VAL HG11 . 34831 1 89 . 1 . 1 11 11 VAL HG12 H 1 0.852 0.020 . 2 . . . . A 75 VAL HG12 . 34831 1 90 . 1 . 1 11 11 VAL HG13 H 1 0.852 0.020 . 2 . . . . A 75 VAL HG13 . 34831 1 91 . 1 . 1 11 11 VAL HG21 H 1 0.921 0.020 . 2 . . . . A 75 VAL HG21 . 34831 1 92 . 1 . 1 11 11 VAL HG22 H 1 0.921 0.020 . 2 . . . . A 75 VAL HG22 . 34831 1 93 . 1 . 1 11 11 VAL HG23 H 1 0.921 0.020 . 2 . . . . A 75 VAL HG23 . 34831 1 94 . 1 . 1 11 11 VAL CA C 13 65.756 0.3 . 1 . . . . A 75 VAL CA . 34831 1 95 . 1 . 1 11 11 VAL CB C 13 31.330 0.3 . 1 . . . . A 75 VAL CB . 34831 1 96 . 1 . 1 11 11 VAL CG1 C 13 21.432 0.3 . 1 . . . . A 75 VAL CG1 . 34831 1 97 . 1 . 1 11 11 VAL CG2 C 13 22.998 0.3 . 1 . . . . A 75 VAL CG2 . 34831 1 98 . 1 . 1 12 12 GLY HA2 H 1 3.661 0.020 . 2 . . . . A 76 GLY HA2 . 34831 1 99 . 1 . 1 12 12 GLY HA3 H 1 4.389 0.020 . 2 . . . . A 76 GLY HA3 . 34831 1 100 . 1 . 1 12 12 GLY CA C 13 44.342 0.3 . 1 . . . . A 76 GLY CA . 34831 1 101 . 1 . 1 13 13 ASP HA H 1 4.611 0.020 . 1 . . . . A 77 ASP HA . 34831 1 102 . 1 . 1 13 13 ASP HB2 H 1 2.948 0.020 . 2 . . . . A 77 ASP HB2 . 34831 1 103 . 1 . 1 13 13 ASP HB3 H 1 3.191 0.020 . 2 . . . . A 77 ASP HB3 . 34831 1 104 . 1 . 1 13 13 ASP CA C 13 55.450 0.3 . 1 . . . . A 77 ASP CA . 34831 1 105 . 1 . 1 13 13 ASP CB C 13 41.602 0.3 . 1 . . . . A 77 ASP CB . 34831 1 106 . 1 . 1 14 14 LYS HA H 1 5.048 0.020 . 1 . . . . A 78 LYS HA . 34831 1 107 . 1 . 1 14 14 LYS HB3 H 1 1.813 0.020 . 1 . . . . A 78 LYS HB3 . 34831 1 108 . 1 . 1 14 14 LYS HG2 H 1 1.534 0.020 . 2 . . . . A 78 LYS HG2 . 34831 1 109 . 1 . 1 14 14 LYS HG3 H 1 1.594 0.020 . 2 . . . . A 78 LYS HG3 . 34831 1 110 . 1 . 1 14 14 LYS HD3 H 1 1.648 0.020 . 1 . . . . A 78 LYS HD3 . 34831 1 111 . 1 . 1 14 14 LYS CA C 13 54.459 0.3 . 1 . . . . A 78 LYS CA . 34831 1 112 . 1 . 1 14 14 LYS CB C 13 33.631 0.3 . 1 . . . . A 78 LYS CB . 34831 1 113 . 1 . 1 14 14 LYS CG C 13 25.181 0.3 . 1 . . . . A 78 LYS CG . 34831 1 114 . 1 . 1 14 14 LYS CD C 13 28.566 0.3 . 1 . . . . A 78 LYS CD . 34831 1 115 . 1 . 1 15 15 CYS HA H 1 5.024 0.020 . 1 . . . . A 79 CYS HA . 34831 1 116 . 1 . 1 15 15 CYS HB2 H 1 2.266 0.020 . 2 . . . . A 79 CYS HB2 . 34831 1 117 . 1 . 1 15 15 CYS HB3 H 1 2.571 0.020 . 2 . . . . A 79 CYS HB3 . 34831 1 118 . 1 . 1 15 15 CYS CA C 13 55.357 0.3 . 1 . . . . A 79 CYS CA . 34831 1 119 . 1 . 1 15 15 CYS CB C 13 32.054 0.3 . 1 . . . . A 79 CYS CB . 34831 1 120 . 1 . 1 16 16 MET HA H 1 5.227 0.020 . 1 . . . . A 80 MET HA . 34831 1 121 . 1 . 1 16 16 MET HB2 H 1 1.628 0.020 . 2 . . . . A 80 MET HB2 . 34831 1 122 . 1 . 1 16 16 MET HB3 H 1 1.763 0.020 . 2 . . . . A 80 MET HB3 . 34831 1 123 . 1 . 1 16 16 MET HG2 H 1 2.487 0.020 . 2 . . . . A 80 MET HG2 . 34831 1 124 . 1 . 1 16 16 MET HG3 H 1 2.541 0.020 . 2 . . . . A 80 MET HG3 . 34831 1 125 . 1 . 1 16 16 MET CA C 13 53.107 0.3 . 1 . . . . A 80 MET CA . 34831 1 126 . 1 . 1 16 16 MET CB C 13 32.899 0.3 . 1 . . . . A 80 MET CB . 34831 1 127 . 1 . 1 16 16 MET CG C 13 31.885 0.3 . 1 . . . . A 80 MET CG . 34831 1 128 . 1 . 1 17 17 ALA HA H 1 4.858 0.020 . 1 . . . . A 81 ALA HA . 34831 1 129 . 1 . 1 17 17 ALA HB1 H 1 1.072 0.020 . 1 . . . . A 81 ALA HB1 . 34831 1 130 . 1 . 1 17 17 ALA HB2 H 1 1.072 0.020 . 1 . . . . A 81 ALA HB2 . 34831 1 131 . 1 . 1 17 17 ALA HB3 H 1 1.072 0.020 . 1 . . . . A 81 ALA HB3 . 34831 1 132 . 1 . 1 17 17 ALA CA C 13 50.263 0.3 . 1 . . . . A 81 ALA CA . 34831 1 133 . 1 . 1 17 17 ALA CB C 13 23.679 0.3 . 1 . . . . A 81 ALA CB . 34831 1 134 . 1 . 1 18 18 VAL HA H 1 4.229 0.020 . 1 . . . . A 82 VAL HA . 34831 1 135 . 1 . 1 18 18 VAL HB H 1 1.848 0.020 . 1 . . . . A 82 VAL HB . 34831 1 136 . 1 . 1 18 18 VAL HG11 H 1 0.621 0.020 . 2 . . . . A 82 VAL HG11 . 34831 1 137 . 1 . 1 18 18 VAL HG12 H 1 0.621 0.020 . 2 . . . . A 82 VAL HG12 . 34831 1 138 . 1 . 1 18 18 VAL HG13 H 1 0.621 0.020 . 2 . . . . A 82 VAL HG13 . 34831 1 139 . 1 . 1 18 18 VAL HG21 H 1 0.870 0.020 . 2 . . . . A 82 VAL HG21 . 34831 1 140 . 1 . 1 18 18 VAL HG22 H 1 0.870 0.020 . 2 . . . . A 82 VAL HG22 . 34831 1 141 . 1 . 1 18 18 VAL HG23 H 1 0.870 0.020 . 2 . . . . A 82 VAL HG23 . 34831 1 142 . 1 . 1 18 18 VAL CA C 13 62.325 0.3 . 1 . . . . A 82 VAL CA . 34831 1 143 . 1 . 1 18 18 VAL CB C 13 32.661 0.3 . 1 . . . . A 82 VAL CB . 34831 1 144 . 1 . 1 18 18 VAL CG1 C 13 21.002 0.3 . 1 . . . . A 82 VAL CG1 . 34831 1 145 . 1 . 1 18 18 VAL CG2 C 13 22.374 0.3 . 1 . . . . A 82 VAL CG2 . 34831 1 146 . 1 . 1 19 19 TRP HA H 1 5.196 0.020 . 1 . . . . A 83 TRP HA . 34831 1 147 . 1 . 1 19 19 TRP HB3 H 1 3.665 0.020 . 1 . . . . A 83 TRP HB3 . 34831 1 148 . 1 . 1 19 19 TRP HD1 H 1 7.077 0.020 . 1 . . . . A 83 TRP HD1 . 34831 1 149 . 1 . 1 19 19 TRP HE3 H 1 7.507 0.020 . 1 . . . . A 83 TRP HE3 . 34831 1 150 . 1 . 1 19 19 TRP HZ2 H 1 6.788 0.020 . 1 . . . . A 83 TRP HZ2 . 34831 1 151 . 1 . 1 19 19 TRP HZ3 H 1 6.256 0.020 . 1 . . . . A 83 TRP HZ3 . 34831 1 152 . 1 . 1 19 19 TRP HH2 H 1 6.626 0.020 . 1 . . . . A 83 TRP HH2 . 34831 1 153 . 1 . 1 19 19 TRP CA C 13 54.322 0.3 . 1 . . . . A 83 TRP CA . 34831 1 154 . 1 . 1 19 19 TRP CB C 13 29.804 0.3 . 1 . . . . A 83 TRP CB . 34831 1 155 . 1 . 1 19 19 TRP CD1 C 13 125.315 0.3 . 1 . . . . A 83 TRP CD1 . 34831 1 156 . 1 . 1 19 19 TRP CE3 C 13 123.836 0.3 . 1 . . . . A 83 TRP CE3 . 34831 1 157 . 1 . 1 19 19 TRP CZ2 C 13 114.286 0.3 . 1 . . . . A 83 TRP CZ2 . 34831 1 158 . 1 . 1 19 19 TRP CZ3 C 13 121.565 0.3 . 1 . . . . A 83 TRP CZ3 . 34831 1 159 . 1 . 1 19 19 TRP CH2 C 13 124.724 0.3 . 1 . . . . A 83 TRP CH2 . 34831 1 160 . 1 . 1 20 20 SER HA H 1 3.817 0.020 . 1 . . . . A 84 SER HA . 34831 1 161 . 1 . 1 20 20 SER HB2 H 1 3.646 0.020 . 2 . . . . A 84 SER HB2 . 34831 1 162 . 1 . 1 20 20 SER HB3 H 1 3.808 0.020 . 2 . . . . A 84 SER HB3 . 34831 1 163 . 1 . 1 20 20 SER CA C 13 61.080 0.3 . 1 . . . . A 84 SER CA . 34831 1 164 . 1 . 1 20 20 SER CB C 13 62.255 0.3 . 1 . . . . A 84 SER CB . 34831 1 165 . 1 . 1 21 21 GLU HA H 1 3.494 0.020 . 1 . . . . A 85 GLU HA . 34831 1 166 . 1 . 1 21 21 GLU HB2 H 1 -0.092 0.020 . 2 . . . . A 85 GLU HB2 . 34831 1 167 . 1 . 1 21 21 GLU HB3 H 1 0.363 0.020 . 2 . . . . A 85 GLU HB3 . 34831 1 168 . 1 . 1 21 21 GLU HG2 H 1 1.436 0.020 . 2 . . . . A 85 GLU HG2 . 34831 1 169 . 1 . 1 21 21 GLU HG3 H 1 1.543 0.020 . 2 . . . . A 85 GLU HG3 . 34831 1 170 . 1 . 1 21 21 GLU CA C 13 57.969 0.3 . 1 . . . . A 85 GLU CA . 34831 1 171 . 1 . 1 21 21 GLU CB C 13 27.828 0.3 . 1 . . . . A 85 GLU CB . 34831 1 172 . 1 . 1 21 21 GLU CG C 13 35.762 0.3 . 1 . . . . A 85 GLU CG . 34831 1 173 . 1 . 1 22 22 ASP HA H 1 4.615 0.020 . 1 . . . . A 86 ASP HA . 34831 1 174 . 1 . 1 22 22 ASP HB2 H 1 2.248 0.020 . 2 . . . . A 86 ASP HB2 . 34831 1 175 . 1 . 1 22 22 ASP HB3 H 1 2.951 0.020 . 2 . . . . A 86 ASP HB3 . 34831 1 176 . 1 . 1 22 22 ASP CA C 13 52.545 0.3 . 1 . . . . A 86 ASP CA . 34831 1 177 . 1 . 1 22 22 ASP CB C 13 42.193 0.3 . 1 . . . . A 86 ASP CB . 34831 1 178 . 1 . 1 23 23 GLY HA2 H 1 3.512 0.020 . 2 . . . . A 87 GLY HA2 . 34831 1 179 . 1 . 1 23 23 GLY HA3 H 1 3.942 0.020 . 2 . . . . A 87 GLY HA3 . 34831 1 180 . 1 . 1 23 23 GLY CA C 13 46.213 0.3 . 1 . . . . A 87 GLY CA . 34831 1 181 . 1 . 1 24 24 GLN HA H 1 4.425 0.020 . 1 . . . . A 88 GLN HA . 34831 1 182 . 1 . 1 24 24 GLN HB2 H 1 1.854 0.020 . 2 . . . . A 88 GLN HB2 . 34831 1 183 . 1 . 1 24 24 GLN HB3 H 1 2.204 0.020 . 2 . . . . A 88 GLN HB3 . 34831 1 184 . 1 . 1 24 24 GLN HG2 H 1 2.040 0.020 . 2 . . . . A 88 GLN HG2 . 34831 1 185 . 1 . 1 24 24 GLN HG3 H 1 2.201 0.020 . 2 . . . . A 88 GLN HG3 . 34831 1 186 . 1 . 1 24 24 GLN CA C 13 53.906 0.3 . 1 . . . . A 88 GLN CA . 34831 1 187 . 1 . 1 24 24 GLN CB C 13 29.250 0.3 . 1 . . . . A 88 GLN CB . 34831 1 188 . 1 . 1 24 24 GLN CG C 13 33.962 0.3 . 1 . . . . A 88 GLN CG . 34831 1 189 . 1 . 1 25 25 CYS HA H 1 5.096 0.020 . 1 . . . . A 89 CYS HA . 34831 1 190 . 1 . 1 25 25 CYS HB2 H 1 2.442 0.020 . 2 . . . . A 89 CYS HB2 . 34831 1 191 . 1 . 1 25 25 CYS HB3 H 1 2.650 0.020 . 2 . . . . A 89 CYS HB3 . 34831 1 192 . 1 . 1 25 25 CYS CA C 13 57.988 0.3 . 1 . . . . A 89 CYS CA . 34831 1 193 . 1 . 1 25 25 CYS CB C 13 28.804 0.3 . 1 . . . . A 89 CYS CB . 34831 1 194 . 1 . 1 26 26 TYR HA H 1 4.766 0.020 . 1 . . . . A 90 TYR HA . 34831 1 195 . 1 . 1 26 26 TYR HB2 H 1 2.777 0.020 . 2 . . . . A 90 TYR HB2 . 34831 1 196 . 1 . 1 26 26 TYR HB3 H 1 3.469 0.020 . 2 . . . . A 90 TYR HB3 . 34831 1 197 . 1 . 1 26 26 TYR HD1 H 1 7.077 0.020 . 1 . . . . A 90 TYR HD1 . 34831 1 198 . 1 . 1 26 26 TYR HD2 H 1 7.077 0.020 . 1 . . . . A 90 TYR HD2 . 34831 1 199 . 1 . 1 26 26 TYR HE1 H 1 7.254 0.020 . 1 . . . . A 90 TYR HE1 . 34831 1 200 . 1 . 1 26 26 TYR HE2 H 1 7.254 0.020 . 1 . . . . A 90 TYR HE2 . 34831 1 201 . 1 . 1 26 26 TYR CA C 13 56.986 0.3 . 1 . . . . A 90 TYR CA . 34831 1 202 . 1 . 1 26 26 TYR CB C 13 43.795 0.3 . 1 . . . . A 90 TYR CB . 34831 1 203 . 1 . 1 26 26 TYR CD1 C 13 133.979 0.3 . 1 . . . . A 90 TYR CD1 . 34831 1 204 . 1 . 1 26 26 TYR CD2 C 13 133.979 0.3 . 1 . . . . A 90 TYR CD2 . 34831 1 205 . 1 . 1 26 26 TYR CE1 C 13 118.680 0.3 . 1 . . . . A 90 TYR CE1 . 34831 1 206 . 1 . 1 26 26 TYR CE2 C 13 118.680 0.3 . 1 . . . . A 90 TYR CE2 . 34831 1 207 . 1 . 1 27 27 GLU HA H 1 4.921 0.020 . 1 . . . . A 91 GLU HA . 34831 1 208 . 1 . 1 27 27 GLU HB2 H 1 1.963 0.020 . 2 . . . . A 91 GLU HB2 . 34831 1 209 . 1 . 1 27 27 GLU HB3 H 1 2.056 0.020 . 2 . . . . A 91 GLU HB3 . 34831 1 210 . 1 . 1 27 27 GLU HG2 H 1 2.221 0.020 . 2 . . . . A 91 GLU HG2 . 34831 1 211 . 1 . 1 27 27 GLU HG3 H 1 2.332 0.020 . 2 . . . . A 91 GLU HG3 . 34831 1 212 . 1 . 1 27 27 GLU CA C 13 57.419 0.3 . 1 . . . . A 91 GLU CA . 34831 1 213 . 1 . 1 27 27 GLU CB C 13 30.461 0.3 . 1 . . . . A 91 GLU CB . 34831 1 214 . 1 . 1 27 27 GLU CG C 13 37.269 0.3 . 1 . . . . A 91 GLU CG . 34831 1 215 . 1 . 1 28 28 ALA HA H 1 5.008 0.020 . 1 . . . . A 92 ALA HA . 34831 1 216 . 1 . 1 28 28 ALA HB1 H 1 0.678 0.020 . 1 . . . . A 92 ALA HB1 . 34831 1 217 . 1 . 1 28 28 ALA HB2 H 1 0.678 0.020 . 1 . . . . A 92 ALA HB2 . 34831 1 218 . 1 . 1 28 28 ALA HB3 H 1 0.678 0.020 . 1 . . . . A 92 ALA HB3 . 34831 1 219 . 1 . 1 28 28 ALA CA C 13 50.677 0.3 . 1 . . . . A 92 ALA CA . 34831 1 220 . 1 . 1 28 28 ALA CB C 13 23.901 0.3 . 1 . . . . A 92 ALA CB . 34831 1 221 . 1 . 1 29 29 GLU HA H 1 5.075 0.020 . 1 . . . . A 93 GLU HA . 34831 1 222 . 1 . 1 29 29 GLU HB3 H 1 1.734 0.020 . 1 . . . . A 93 GLU HB3 . 34831 1 223 . 1 . 1 29 29 GLU HG2 H 1 1.864 0.020 . 2 . . . . A 93 GLU HG2 . 34831 1 224 . 1 . 1 29 29 GLU HG3 H 1 1.916 0.020 . 2 . . . . A 93 GLU HG3 . 34831 1 225 . 1 . 1 29 29 GLU CA C 13 54.075 0.3 . 1 . . . . A 93 GLU CA . 34831 1 226 . 1 . 1 29 29 GLU CB C 13 33.693 0.3 . 1 . . . . A 93 GLU CB . 34831 1 227 . 1 . 1 29 29 GLU CG C 13 36.699 0.3 . 1 . . . . A 93 GLU CG . 34831 1 228 . 1 . 1 30 30 ILE HA H 1 3.843 0.020 . 1 . . . . A 94 ILE HA . 34831 1 229 . 1 . 1 30 30 ILE HB H 1 1.877 0.020 . 1 . . . . A 94 ILE HB . 34831 1 230 . 1 . 1 30 30 ILE HG12 H 1 0.349 0.020 . 2 . . . . A 94 ILE HG12 . 34831 1 231 . 1 . 1 30 30 ILE HG13 H 1 1.487 0.020 . 2 . . . . A 94 ILE HG13 . 34831 1 232 . 1 . 1 30 30 ILE HG21 H 1 0.601 0.020 . 1 . . . . A 94 ILE HG21 . 34831 1 233 . 1 . 1 30 30 ILE HG22 H 1 0.601 0.020 . 1 . . . . A 94 ILE HG22 . 34831 1 234 . 1 . 1 30 30 ILE HG23 H 1 0.601 0.020 . 1 . . . . A 94 ILE HG23 . 34831 1 235 . 1 . 1 30 30 ILE HD11 H 1 0.442 0.020 . 1 . . . . A 94 ILE HD11 . 34831 1 236 . 1 . 1 30 30 ILE HD12 H 1 0.442 0.020 . 1 . . . . A 94 ILE HD12 . 34831 1 237 . 1 . 1 30 30 ILE HD13 H 1 0.442 0.020 . 1 . . . . A 94 ILE HD13 . 34831 1 238 . 1 . 1 30 30 ILE CA C 13 63.024 0.3 . 1 . . . . A 94 ILE CA . 34831 1 239 . 1 . 1 30 30 ILE CB C 13 38.110 0.3 . 1 . . . . A 94 ILE CB . 34831 1 240 . 1 . 1 30 30 ILE CG1 C 13 28.091 0.3 . 1 . . . . A 94 ILE CG1 . 34831 1 241 . 1 . 1 30 30 ILE CG2 C 13 18.589 0.3 . 1 . . . . A 94 ILE CG2 . 34831 1 242 . 1 . 1 30 30 ILE CD1 C 13 14.730 0.3 . 1 . . . . A 94 ILE CD1 . 34831 1 243 . 1 . 1 31 31 GLU HA H 1 4.472 0.020 . 1 . . . . A 95 GLU HA . 34831 1 244 . 1 . 1 31 31 GLU HB2 H 1 1.694 0.020 . 2 . . . . A 95 GLU HB2 . 34831 1 245 . 1 . 1 31 31 GLU HB3 H 1 1.975 0.020 . 2 . . . . A 95 GLU HB3 . 34831 1 246 . 1 . 1 31 31 GLU HG2 H 1 2.062 0.020 . 2 . . . . A 95 GLU HG2 . 34831 1 247 . 1 . 1 31 31 GLU HG3 H 1 2.176 0.020 . 2 . . . . A 95 GLU HG3 . 34831 1 248 . 1 . 1 31 31 GLU CA C 13 57.188 0.3 . 1 . . . . A 95 GLU CA . 34831 1 249 . 1 . 1 31 31 GLU CB C 13 30.885 0.3 . 1 . . . . A 95 GLU CB . 34831 1 250 . 1 . 1 31 31 GLU CG C 13 35.276 0.3 . 1 . . . . A 95 GLU CG . 34831 1 251 . 1 . 1 32 32 GLU HA H 1 4.398 0.020 . 1 . . . . A 96 GLU HA . 34831 1 252 . 1 . 1 32 32 GLU HB3 H 1 1.895 0.020 . 1 . . . . A 96 GLU HB3 . 34831 1 253 . 1 . 1 32 32 GLU HG2 H 1 2.112 0.020 . 1 . . . . A 96 GLU HG2 . 34831 1 254 . 1 . 1 32 32 GLU CA C 13 55.812 0.3 . 1 . . . . A 96 GLU CA . 34831 1 255 . 1 . 1 32 32 GLU CB C 13 33.803 0.3 . 1 . . . . A 96 GLU CB . 34831 1 256 . 1 . 1 32 32 GLU CG C 13 36.227 0.3 . 1 . . . . A 96 GLU CG . 34831 1 257 . 1 . 1 33 33 ILE HA H 1 4.426 0.020 . 1 . . . . A 97 ILE HA . 34831 1 258 . 1 . 1 33 33 ILE HB H 1 1.576 0.020 . 1 . . . . A 97 ILE HB . 34831 1 259 . 1 . 1 33 33 ILE HG12 H 1 0.717 0.020 . 2 . . . . A 97 ILE HG12 . 34831 1 260 . 1 . 1 33 33 ILE HG13 H 1 1.339 0.020 . 2 . . . . A 97 ILE HG13 . 34831 1 261 . 1 . 1 33 33 ILE HG21 H 1 0.808 0.020 . 1 . . . . A 97 ILE HG21 . 34831 1 262 . 1 . 1 33 33 ILE HG22 H 1 0.808 0.020 . 1 . . . . A 97 ILE HG22 . 34831 1 263 . 1 . 1 33 33 ILE HG23 H 1 0.808 0.020 . 1 . . . . A 97 ILE HG23 . 34831 1 264 . 1 . 1 33 33 ILE HD11 H 1 0.717 0.020 . 1 . . . . A 97 ILE HD11 . 34831 1 265 . 1 . 1 33 33 ILE HD12 H 1 0.717 0.020 . 1 . . . . A 97 ILE HD12 . 34831 1 266 . 1 . 1 33 33 ILE HD13 H 1 0.717 0.020 . 1 . . . . A 97 ILE HD13 . 34831 1 267 . 1 . 1 33 33 ILE CA C 13 60.908 0.3 . 1 . . . . A 97 ILE CA . 34831 1 268 . 1 . 1 33 33 ILE CB C 13 41.639 0.3 . 1 . . . . A 97 ILE CB . 34831 1 269 . 1 . 1 33 33 ILE CG1 C 13 28.812 0.3 . 1 . . . . A 97 ILE CG1 . 34831 1 270 . 1 . 1 33 33 ILE CG2 C 13 17.168 0.3 . 1 . . . . A 97 ILE CG2 . 34831 1 271 . 1 . 1 33 33 ILE CD1 C 13 14.007 0.3 . 1 . . . . A 97 ILE CD1 . 34831 1 272 . 1 . 1 34 34 ASP HA H 1 4.808 0.020 . 1 . . . . A 98 ASP HA . 34831 1 273 . 1 . 1 34 34 ASP HB2 H 1 2.300 0.020 . 2 . . . . A 98 ASP HB2 . 34831 1 274 . 1 . 1 34 34 ASP HB3 H 1 3.192 0.020 . 2 . . . . A 98 ASP HB3 . 34831 1 275 . 1 . 1 34 34 ASP CA C 13 51.756 0.3 . 1 . . . . A 98 ASP CA . 34831 1 276 . 1 . 1 34 34 ASP CB C 13 40.546 0.3 . 1 . . . . A 98 ASP CB . 34831 1 277 . 1 . 1 35 35 GLU HA H 1 3.922 0.020 . 1 . . . . A 99 GLU HA . 34831 1 278 . 1 . 1 35 35 GLU HB2 H 1 1.942 0.020 . 2 . . . . A 99 GLU HB2 . 34831 1 279 . 1 . 1 35 35 GLU HB3 H 1 2.062 0.020 . 2 . . . . A 99 GLU HB3 . 34831 1 280 . 1 . 1 35 35 GLU HG2 H 1 2.204 0.020 . 2 . . . . A 99 GLU HG2 . 34831 1 281 . 1 . 1 35 35 GLU HG3 H 1 2.315 0.020 . 2 . . . . A 99 GLU HG3 . 34831 1 282 . 1 . 1 35 35 GLU CA C 13 58.894 0.3 . 1 . . . . A 99 GLU CA . 34831 1 283 . 1 . 1 35 35 GLU CB C 13 29.729 0.3 . 1 . . . . A 99 GLU CB . 34831 1 284 . 1 . 1 35 35 GLU CG C 13 36.583 0.3 . 1 . . . . A 99 GLU CG . 34831 1 285 . 1 . 1 36 36 GLU HA H 1 4.025 0.020 . 1 . . . . A 100 GLU HA . 34831 1 286 . 1 . 1 36 36 GLU HB2 H 1 1.976 0.020 . 2 . . . . A 100 GLU HB2 . 34831 1 287 . 1 . 1 36 36 GLU HB3 H 1 2.062 0.020 . 2 . . . . A 100 GLU HB3 . 34831 1 288 . 1 . 1 36 36 GLU HG3 H 1 2.202 0.020 . 1 . . . . A 100 GLU HG3 . 34831 1 289 . 1 . 1 36 36 GLU CA C 13 59.036 0.3 . 1 . . . . A 100 GLU CA . 34831 1 290 . 1 . 1 36 36 GLU CB C 13 29.283 0.3 . 1 . . . . A 100 GLU CB . 34831 1 291 . 1 . 1 36 36 GLU CG C 13 36.285 0.3 . 1 . . . . A 100 GLU CG . 34831 1 292 . 1 . 1 37 37 ASN HA H 1 4.732 0.020 . 1 . . . . A 101 ASN HA . 34831 1 293 . 1 . 1 37 37 ASN HB2 H 1 2.338 0.020 . 2 . . . . A 101 ASN HB2 . 34831 1 294 . 1 . 1 37 37 ASN HB3 H 1 2.659 0.020 . 2 . . . . A 101 ASN HB3 . 34831 1 295 . 1 . 1 37 37 ASN CA C 13 52.873 0.3 . 1 . . . . A 101 ASN CA . 34831 1 296 . 1 . 1 37 37 ASN CB C 13 39.556 0.3 . 1 . . . . A 101 ASN CB . 34831 1 297 . 1 . 1 38 38 GLY HA2 H 1 3.942 0.020 . 1 . . . . A 102 GLY HA2 . 34831 1 298 . 1 . 1 38 38 GLY HA3 H 1 3.942 0.020 . 1 . . . . A 102 GLY HA3 . 34831 1 299 . 1 . 1 38 38 GLY CA C 13 47.055 0.3 . 1 . . . . A 102 GLY CA . 34831 1 300 . 1 . 1 39 39 THR HA H 1 4.856 0.020 . 1 . . . . A 103 THR HA . 34831 1 301 . 1 . 1 39 39 THR HB H 1 3.849 0.020 . 1 . . . . A 103 THR HB . 34831 1 302 . 1 . 1 39 39 THR HG21 H 1 0.786 0.020 . 1 . . . . A 103 THR HG21 . 34831 1 303 . 1 . 1 39 39 THR HG22 H 1 0.786 0.020 . 1 . . . . A 103 THR HG22 . 34831 1 304 . 1 . 1 39 39 THR HG23 H 1 0.786 0.020 . 1 . . . . A 103 THR HG23 . 34831 1 305 . 1 . 1 39 39 THR CA C 13 59.561 0.3 . 1 . . . . A 103 THR CA . 34831 1 306 . 1 . 1 39 39 THR CB C 13 72.501 0.3 . 1 . . . . A 103 THR CB . 34831 1 307 . 1 . 1 39 39 THR CG2 C 13 20.901 0.3 . 1 . . . . A 103 THR CG2 . 34831 1 308 . 1 . 1 40 40 ALA HA H 1 4.993 0.020 . 1 . . . . A 104 ALA HA . 34831 1 309 . 1 . 1 40 40 ALA HB1 H 1 0.978 0.020 . 1 . . . . A 104 ALA HB1 . 34831 1 310 . 1 . 1 40 40 ALA HB2 H 1 0.978 0.020 . 1 . . . . A 104 ALA HB2 . 34831 1 311 . 1 . 1 40 40 ALA HB3 H 1 0.978 0.020 . 1 . . . . A 104 ALA HB3 . 34831 1 312 . 1 . 1 40 40 ALA CA C 13 49.893 0.3 . 1 . . . . A 104 ALA CA . 34831 1 313 . 1 . 1 40 40 ALA CB C 13 22.736 0.3 . 1 . . . . A 104 ALA CB . 34831 1 314 . 1 . 1 41 41 ALA HA H 1 4.941 0.020 . 1 . . . . A 105 ALA HA . 34831 1 315 . 1 . 1 41 41 ALA HB1 H 1 1.241 0.020 . 1 . . . . A 105 ALA HB1 . 34831 1 316 . 1 . 1 41 41 ALA HB2 H 1 1.241 0.020 . 1 . . . . A 105 ALA HB2 . 34831 1 317 . 1 . 1 41 41 ALA HB3 H 1 1.241 0.020 . 1 . . . . A 105 ALA HB3 . 34831 1 318 . 1 . 1 41 41 ALA CA C 13 50.690 0.3 . 1 . . . . A 105 ALA CA . 34831 1 319 . 1 . 1 41 41 ALA CB C 13 19.351 0.3 . 1 . . . . A 105 ALA CB . 34831 1 320 . 1 . 1 42 42 ILE HA H 1 5.212 0.020 . 1 . . . . A 106 ILE HA . 34831 1 321 . 1 . 1 42 42 ILE HB H 1 1.139 0.020 . 1 . . . . A 106 ILE HB . 34831 1 322 . 1 . 1 42 42 ILE HG12 H 1 0.666 0.020 . 2 . . . . A 106 ILE HG12 . 34831 1 323 . 1 . 1 42 42 ILE HG13 H 1 0.826 0.020 . 2 . . . . A 106 ILE HG13 . 34831 1 324 . 1 . 1 42 42 ILE HG21 H 1 0.361 0.020 . 1 . . . . A 106 ILE HG21 . 34831 1 325 . 1 . 1 42 42 ILE HG22 H 1 0.361 0.020 . 1 . . . . A 106 ILE HG22 . 34831 1 326 . 1 . 1 42 42 ILE HG23 H 1 0.361 0.020 . 1 . . . . A 106 ILE HG23 . 34831 1 327 . 1 . 1 42 42 ILE HD11 H 1 0.015 0.020 . 1 . . . . A 106 ILE HD11 . 34831 1 328 . 1 . 1 42 42 ILE HD12 H 1 0.015 0.020 . 1 . . . . A 106 ILE HD12 . 34831 1 329 . 1 . 1 42 42 ILE HD13 H 1 0.015 0.020 . 1 . . . . A 106 ILE HD13 . 34831 1 330 . 1 . 1 42 42 ILE CA C 13 58.039 0.3 . 1 . . . . A 106 ILE CA . 34831 1 331 . 1 . 1 42 42 ILE CB C 13 41.400 0.3 . 1 . . . . A 106 ILE CB . 34831 1 332 . 1 . 1 42 42 ILE CG1 C 13 24.997 0.3 . 1 . . . . A 106 ILE CG1 . 34831 1 333 . 1 . 1 42 42 ILE CG2 C 13 18.598 0.3 . 1 . . . . A 106 ILE CG2 . 34831 1 334 . 1 . 1 42 42 ILE CD1 C 13 14.332 0.3 . 1 . . . . A 106 ILE CD1 . 34831 1 335 . 1 . 1 43 43 THR HA H 1 4.782 0.020 . 1 . . . . A 107 THR HA . 34831 1 336 . 1 . 1 43 43 THR HB H 1 3.733 0.020 . 1 . . . . A 107 THR HB . 34831 1 337 . 1 . 1 43 43 THR HG21 H 1 0.942 0.020 . 1 . . . . A 107 THR HG21 . 34831 1 338 . 1 . 1 43 43 THR HG22 H 1 0.942 0.020 . 1 . . . . A 107 THR HG22 . 34831 1 339 . 1 . 1 43 43 THR HG23 H 1 0.942 0.020 . 1 . . . . A 107 THR HG23 . 34831 1 340 . 1 . 1 43 43 THR CA C 13 59.881 0.3 . 1 . . . . A 107 THR CA . 34831 1 341 . 1 . 1 43 43 THR CB C 13 70.446 0.3 . 1 . . . . A 107 THR CB . 34831 1 342 . 1 . 1 43 43 THR CG2 C 13 21.837 0.3 . 1 . . . . A 107 THR CG2 . 34831 1 343 . 1 . 1 44 44 PHE HA H 1 4.474 0.020 . 1 . . . . A 108 PHE HA . 34831 1 344 . 1 . 1 44 44 PHE HB2 H 1 2.633 0.020 . 2 . . . . A 108 PHE HB2 . 34831 1 345 . 1 . 1 44 44 PHE HB3 H 1 2.853 0.020 . 2 . . . . A 108 PHE HB3 . 34831 1 346 . 1 . 1 44 44 PHE HD1 H 1 7.113 0.020 . 1 . . . . A 108 PHE HD1 . 34831 1 347 . 1 . 1 44 44 PHE HD2 H 1 7.113 0.020 . 1 . . . . A 108 PHE HD2 . 34831 1 348 . 1 . 1 44 44 PHE HE1 H 1 7.317 0.020 . 1 . . . . A 108 PHE HE1 . 34831 1 349 . 1 . 1 44 44 PHE HE2 H 1 7.317 0.020 . 1 . . . . A 108 PHE HE2 . 34831 1 350 . 1 . 1 44 44 PHE CA C 13 59.065 0.3 . 1 . . . . A 108 PHE CA . 34831 1 351 . 1 . 1 44 44 PHE CB C 13 39.549 0.3 . 1 . . . . A 108 PHE CB . 34831 1 352 . 1 . 1 44 44 PHE CD1 C 13 131.908 0.3 . 1 . . . . A 108 PHE CD1 . 34831 1 353 . 1 . 1 44 44 PHE CD2 C 13 131.908 0.3 . 1 . . . . A 108 PHE CD2 . 34831 1 354 . 1 . 1 44 44 PHE CE1 C 13 131.401 0.3 . 1 . . . . A 108 PHE CE1 . 34831 1 355 . 1 . 1 44 44 PHE CE2 C 13 131.401 0.3 . 1 . . . . A 108 PHE CE2 . 34831 1 356 . 1 . 1 45 45 ALA HA H 1 4.061 0.020 . 1 . . . . A 109 ALA HA . 34831 1 357 . 1 . 1 45 45 ALA HB1 H 1 1.255 0.020 . 1 . . . . A 109 ALA HB1 . 34831 1 358 . 1 . 1 45 45 ALA HB2 H 1 1.255 0.020 . 1 . . . . A 109 ALA HB2 . 34831 1 359 . 1 . 1 45 45 ALA HB3 H 1 1.255 0.020 . 1 . . . . A 109 ALA HB3 . 34831 1 360 . 1 . 1 45 45 ALA CA C 13 53.262 0.3 . 1 . . . . A 109 ALA CA . 34831 1 361 . 1 . 1 45 45 ALA CB C 13 18.270 0.3 . 1 . . . . A 109 ALA CB . 34831 1 362 . 1 . 1 46 46 GLY HA2 H 1 3.297 0.020 . 2 . . . . A 110 GLY HA2 . 34831 1 363 . 1 . 1 46 46 GLY HA3 H 1 3.811 0.020 . 2 . . . . A 110 GLY HA3 . 34831 1 364 . 1 . 1 46 46 GLY CA C 13 45.754 0.3 . 1 . . . . A 110 GLY CA . 34831 1 365 . 1 . 1 47 47 TYR HA H 1 4.159 0.020 . 1 . . . . A 111 TYR HA . 34831 1 366 . 1 . 1 47 47 TYR HB2 H 1 2.116 0.020 . 2 . . . . A 111 TYR HB2 . 34831 1 367 . 1 . 1 47 47 TYR HB3 H 1 2.810 0.020 . 2 . . . . A 111 TYR HB3 . 34831 1 368 . 1 . 1 47 47 TYR HD1 H 1 6.485 0.020 . 1 . . . . A 111 TYR HD1 . 34831 1 369 . 1 . 1 47 47 TYR HD2 H 1 6.485 0.020 . 1 . . . . A 111 TYR HD2 . 34831 1 370 . 1 . 1 47 47 TYR HE1 H 1 6.315 0.020 . 1 . . . . A 111 TYR HE1 . 34831 1 371 . 1 . 1 47 47 TYR HE2 H 1 6.315 0.020 . 1 . . . . A 111 TYR HE2 . 34831 1 372 . 1 . 1 47 47 TYR CA C 13 58.858 0.3 . 1 . . . . A 111 TYR CA . 34831 1 373 . 1 . 1 47 47 TYR CB C 13 39.938 0.3 . 1 . . . . A 111 TYR CB . 34831 1 374 . 1 . 1 47 47 TYR CD1 C 13 132.542 0.3 . 1 . . . . A 111 TYR CD1 . 34831 1 375 . 1 . 1 47 47 TYR CD2 C 13 132.542 0.3 . 1 . . . . A 111 TYR CD2 . 34831 1 376 . 1 . 1 47 47 TYR CE1 C 13 117.751 0.3 . 1 . . . . A 111 TYR CE1 . 34831 1 377 . 1 . 1 47 47 TYR CE2 C 13 117.751 0.3 . 1 . . . . A 111 TYR CE2 . 34831 1 378 . 1 . 1 48 48 GLY HA2 H 1 3.714 0.020 . 2 . . . . A 112 GLY HA2 . 34831 1 379 . 1 . 1 48 48 GLY HA3 H 1 3.872 0.020 . 2 . . . . A 112 GLY HA3 . 34831 1 380 . 1 . 1 48 48 GLY CA C 13 45.738 0.3 . 1 . . . . A 112 GLY CA . 34831 1 381 . 1 . 1 49 49 ASN HA H 1 4.687 0.020 . 1 . . . . A 113 ASN HA . 34831 1 382 . 1 . 1 49 49 ASN HB2 H 1 2.752 0.020 . 2 . . . . A 113 ASN HB2 . 34831 1 383 . 1 . 1 49 49 ASN HB3 H 1 3.022 0.020 . 2 . . . . A 113 ASN HB3 . 34831 1 384 . 1 . 1 49 49 ASN CA C 13 53.286 0.3 . 1 . . . . A 113 ASN CA . 34831 1 385 . 1 . 1 49 49 ASN CB C 13 38.238 0.3 . 1 . . . . A 113 ASN CB . 34831 1 386 . 1 . 1 50 50 ALA HA H 1 5.282 0.020 . 1 . . . . A 114 ALA HA . 34831 1 387 . 1 . 1 50 50 ALA HB1 H 1 1.294 0.020 . 1 . . . . A 114 ALA HB1 . 34831 1 388 . 1 . 1 50 50 ALA HB2 H 1 1.294 0.020 . 1 . . . . A 114 ALA HB2 . 34831 1 389 . 1 . 1 50 50 ALA HB3 H 1 1.294 0.020 . 1 . . . . A 114 ALA HB3 . 34831 1 390 . 1 . 1 50 50 ALA CA C 13 51.102 0.3 . 1 . . . . A 114 ALA CA . 34831 1 391 . 1 . 1 50 50 ALA CB C 13 21.380 0.3 . 1 . . . . A 114 ALA CB . 34831 1 392 . 1 . 1 51 51 GLU HA H 1 4.711 0.020 . 1 . . . . A 115 GLU HA . 34831 1 393 . 1 . 1 51 51 GLU HB2 H 1 2.106 0.020 . 1 . . . . A 115 GLU HB2 . 34831 1 394 . 1 . 1 51 51 GLU HG2 H 1 2.338 0.020 . 2 . . . . A 115 GLU HG2 . 34831 1 395 . 1 . 1 51 51 GLU HG3 H 1 2.373 0.020 . 2 . . . . A 115 GLU HG3 . 34831 1 396 . 1 . 1 51 51 GLU CA C 13 55.137 0.3 . 1 . . . . A 115 GLU CA . 34831 1 397 . 1 . 1 51 51 GLU CB C 13 33.905 0.3 . 1 . . . . A 115 GLU CB . 34831 1 398 . 1 . 1 51 51 GLU CG C 13 35.847 0.3 . 1 . . . . A 115 GLU CG . 34831 1 399 . 1 . 1 52 52 VAL HA H 1 4.860 0.020 . 1 . . . . A 116 VAL HA . 34831 1 400 . 1 . 1 52 52 VAL HB H 1 1.824 0.020 . 1 . . . . A 116 VAL HB . 34831 1 401 . 1 . 1 52 52 VAL HG11 H 1 0.742 0.020 . 2 . . . . A 116 VAL HG11 . 34831 1 402 . 1 . 1 52 52 VAL HG12 H 1 0.742 0.020 . 2 . . . . A 116 VAL HG12 . 34831 1 403 . 1 . 1 52 52 VAL HG13 H 1 0.742 0.020 . 2 . . . . A 116 VAL HG13 . 34831 1 404 . 1 . 1 52 52 VAL HG21 H 1 0.849 0.020 . 2 . . . . A 116 VAL HG21 . 34831 1 405 . 1 . 1 52 52 VAL HG22 H 1 0.849 0.020 . 2 . . . . A 116 VAL HG22 . 34831 1 406 . 1 . 1 52 52 VAL HG23 H 1 0.849 0.020 . 2 . . . . A 116 VAL HG23 . 34831 1 407 . 1 . 1 52 52 VAL CA C 13 61.836 0.3 . 1 . . . . A 116 VAL CA . 34831 1 408 . 1 . 1 52 52 VAL CB C 13 32.556 0.3 . 1 . . . . A 116 VAL CB . 34831 1 409 . 1 . 1 52 52 VAL CG1 C 13 20.945 0.3 . 1 . . . . A 116 VAL CG1 . 34831 1 410 . 1 . 1 52 52 VAL CG2 C 13 21.384 0.3 . 1 . . . . A 116 VAL CG2 . 34831 1 411 . 1 . 1 53 53 THR HA H 1 5.117 0.020 . 1 . . . . A 117 THR HA . 34831 1 412 . 1 . 1 53 53 THR HB H 1 3.753 0.020 . 1 . . . . A 117 THR HB . 34831 1 413 . 1 . 1 53 53 THR HG21 H 1 1.005 0.020 . 1 . . . . A 117 THR HG21 . 34831 1 414 . 1 . 1 53 53 THR HG22 H 1 1.005 0.020 . 1 . . . . A 117 THR HG22 . 34831 1 415 . 1 . 1 53 53 THR HG23 H 1 1.005 0.020 . 1 . . . . A 117 THR HG23 . 34831 1 416 . 1 . 1 53 53 THR CA C 13 58.217 0.3 . 1 . . . . A 117 THR CA . 34831 1 417 . 1 . 1 53 53 THR CB C 13 73.306 0.3 . 1 . . . . A 117 THR CB . 34831 1 418 . 1 . 1 53 53 THR CG2 C 13 19.842 0.3 . 1 . . . . A 117 THR CG2 . 34831 1 419 . 1 . 1 54 54 PRO HA H 1 4.548 0.020 . 1 . . . . A 118 PRO HA . 34831 1 420 . 1 . 1 54 54 PRO HB2 H 1 1.711 0.020 . 1 . . . . A 118 PRO HB2 . 34831 1 421 . 1 . 1 54 54 PRO HG2 H 1 1.875 0.020 . 2 . . . . A 118 PRO HG2 . 34831 1 422 . 1 . 1 54 54 PRO HG3 H 1 2.025 0.020 . 2 . . . . A 118 PRO HG3 . 34831 1 423 . 1 . 1 54 54 PRO HD2 H 1 3.716 0.020 . 2 . . . . A 118 PRO HD2 . 34831 1 424 . 1 . 1 54 54 PRO HD3 H 1 3.899 0.020 . 2 . . . . A 118 PRO HD3 . 34831 1 425 . 1 . 1 54 54 PRO CA C 13 63.313 0.3 . 1 . . . . A 118 PRO CA . 34831 1 426 . 1 . 1 54 54 PRO CG C 13 28.001 0.3 . 1 . . . . A 118 PRO CG . 34831 1 427 . 1 . 1 54 54 PRO CD C 13 52.213 0.3 . 1 . . . . A 118 PRO CD . 34831 1 428 . 1 . 1 55 55 LEU HA H 1 3.608 0.020 . 1 . . . . A 119 LEU HA . 34831 1 429 . 1 . 1 55 55 LEU HB2 H 1 1.401 0.020 . 2 . . . . A 119 LEU HB2 . 34831 1 430 . 1 . 1 55 55 LEU HB3 H 1 1.510 0.020 . 2 . . . . A 119 LEU HB3 . 34831 1 431 . 1 . 1 55 55 LEU HG H 1 1.146 0.020 . 1 . . . . A 119 LEU HG . 34831 1 432 . 1 . 1 55 55 LEU HD11 H 1 0.734 0.020 . 2 . . . . A 119 LEU HD11 . 34831 1 433 . 1 . 1 55 55 LEU HD12 H 1 0.734 0.020 . 2 . . . . A 119 LEU HD12 . 34831 1 434 . 1 . 1 55 55 LEU HD13 H 1 0.734 0.020 . 2 . . . . A 119 LEU HD13 . 34831 1 435 . 1 . 1 55 55 LEU HD21 H 1 0.603 0.020 . 2 . . . . A 119 LEU HD21 . 34831 1 436 . 1 . 1 55 55 LEU HD22 H 1 0.603 0.020 . 2 . . . . A 119 LEU HD22 . 34831 1 437 . 1 . 1 55 55 LEU HD23 H 1 0.603 0.020 . 2 . . . . A 119 LEU HD23 . 34831 1 438 . 1 . 1 55 55 LEU CA C 13 57.618 0.3 . 1 . . . . A 119 LEU CA . 34831 1 439 . 1 . 1 55 55 LEU CB C 13 42.264 0.3 . 1 . . . . A 119 LEU CB . 34831 1 440 . 1 . 1 55 55 LEU CG C 13 27.475 0.3 . 1 . . . . A 119 LEU CG . 34831 1 441 . 1 . 1 55 55 LEU CD1 C 13 25.333 0.3 . 1 . . . . A 119 LEU CD1 . 34831 1 442 . 1 . 1 55 55 LEU CD2 C 13 23.711 0.3 . 1 . . . . A 119 LEU CD2 . 34831 1 443 . 1 . 1 56 56 LEU HA H 1 4.173 0.020 . 1 . . . . A 120 LEU HA . 34831 1 444 . 1 . 1 56 56 LEU HB3 H 1 1.587 0.020 . 1 . . . . A 120 LEU HB3 . 34831 1 445 . 1 . 1 56 56 LEU HG H 1 1.717 0.020 . 1 . . . . A 120 LEU HG . 34831 1 446 . 1 . 1 56 56 LEU HD11 H 1 0.901 0.020 . 2 . . . . A 120 LEU HD11 . 34831 1 447 . 1 . 1 56 56 LEU HD12 H 1 0.901 0.020 . 2 . . . . A 120 LEU HD12 . 34831 1 448 . 1 . 1 56 56 LEU HD13 H 1 0.901 0.020 . 2 . . . . A 120 LEU HD13 . 34831 1 449 . 1 . 1 56 56 LEU HD21 H 1 0.897 0.020 . 2 . . . . A 120 LEU HD21 . 34831 1 450 . 1 . 1 56 56 LEU HD22 H 1 0.897 0.020 . 2 . . . . A 120 LEU HD22 . 34831 1 451 . 1 . 1 56 56 LEU HD23 H 1 0.897 0.020 . 2 . . . . A 120 LEU HD23 . 34831 1 452 . 1 . 1 56 56 LEU CA C 13 56.631 0.3 . 1 . . . . A 120 LEU CA . 34831 1 453 . 1 . 1 56 56 LEU CB C 13 42.042 0.3 . 1 . . . . A 120 LEU CB . 34831 1 454 . 1 . 1 56 56 LEU CG C 13 26.989 0.3 . 1 . . . . A 120 LEU CG . 34831 1 455 . 1 . 1 56 56 LEU CD1 C 13 24.674 0.3 . 1 . . . . A 120 LEU CD1 . 34831 1 456 . 1 . 1 56 56 LEU CD2 C 13 23.825 0.3 . 1 . . . . A 120 LEU CD2 . 34831 1 457 . 1 . 1 57 57 ASN HB2 H 1 2.547 0.020 . 2 . . . . A 121 ASN HB2 . 34831 1 458 . 1 . 1 57 57 ASN HB3 H 1 2.724 0.020 . 2 . . . . A 121 ASN HB3 . 34831 1 459 . 1 . 1 57 57 ASN CB C 13 38.872 0.3 . 1 . . . . A 121 ASN CB . 34831 1 460 . 1 . 1 58 58 LEU HA H 1 4.479 0.020 . 1 . . . . A 122 LEU HA . 34831 1 461 . 1 . 1 58 58 LEU HB2 H 1 0.401 0.020 . 2 . . . . A 122 LEU HB2 . 34831 1 462 . 1 . 1 58 58 LEU HB3 H 1 1.510 0.020 . 2 . . . . A 122 LEU HB3 . 34831 1 463 . 1 . 1 58 58 LEU HG H 1 1.461 0.020 . 1 . . . . A 122 LEU HG . 34831 1 464 . 1 . 1 58 58 LEU HD11 H 1 -0.205 0.020 . 2 . . . . A 122 LEU HD11 . 34831 1 465 . 1 . 1 58 58 LEU HD12 H 1 -0.205 0.020 . 2 . . . . A 122 LEU HD12 . 34831 1 466 . 1 . 1 58 58 LEU HD13 H 1 -0.205 0.020 . 2 . . . . A 122 LEU HD13 . 34831 1 467 . 1 . 1 58 58 LEU HD21 H 1 0.408 0.020 . 2 . . . . A 122 LEU HD21 . 34831 1 468 . 1 . 1 58 58 LEU HD22 H 1 0.408 0.020 . 2 . . . . A 122 LEU HD22 . 34831 1 469 . 1 . 1 58 58 LEU HD23 H 1 0.408 0.020 . 2 . . . . A 122 LEU HD23 . 34831 1 470 . 1 . 1 58 58 LEU CA C 13 54.479 0.3 . 1 . . . . A 122 LEU CA . 34831 1 471 . 1 . 1 58 58 LEU CB C 13 42.219 0.3 . 1 . . . . A 122 LEU CB . 34831 1 472 . 1 . 1 58 58 LEU CG C 13 25.913 0.3 . 1 . . . . A 122 LEU CG . 34831 1 473 . 1 . 1 58 58 LEU CD1 C 13 24.566 0.3 . 1 . . . . A 122 LEU CD1 . 34831 1 474 . 1 . 1 58 58 LEU CD2 C 13 23.007 0.3 . 1 . . . . A 122 LEU CD2 . 34831 1 475 . 1 . 1 59 59 LYS HA H 1 5.134 0.020 . 1 . . . . A 123 LYS HA . 34831 1 476 . 1 . 1 59 59 LYS HB2 H 1 1.601 0.020 . 2 . . . . A 123 LYS HB2 . 34831 1 477 . 1 . 1 59 59 LYS HB3 H 1 1.904 0.020 . 2 . . . . A 123 LYS HB3 . 34831 1 478 . 1 . 1 59 59 LYS HG2 H 1 1.419 0.020 . 1 . . . . A 123 LYS HG2 . 34831 1 479 . 1 . 1 59 59 LYS HD2 H 1 1.614 0.020 . 1 . . . . A 123 LYS HD2 . 34831 1 480 . 1 . 1 59 59 LYS CA C 13 53.000 0.3 . 1 . . . . A 123 LYS CA . 34831 1 481 . 1 . 1 59 59 LYS CB C 13 34.475 0.3 . 1 . . . . A 123 LYS CB . 34831 1 482 . 1 . 1 59 59 LYS CG C 13 24.681 0.3 . 1 . . . . A 123 LYS CG . 34831 1 483 . 1 . 1 59 59 LYS CD C 13 28.798 0.3 . 1 . . . . A 123 LYS CD . 34831 1 484 . 1 . 1 60 60 PRO HA H 1 4.836 0.020 . 1 . . . . A 124 PRO HA . 34831 1 485 . 1 . 1 60 60 PRO HB2 H 1 1.763 0.020 . 2 . . . . A 124 PRO HB2 . 34831 1 486 . 1 . 1 60 60 PRO HB3 H 1 2.112 0.020 . 2 . . . . A 124 PRO HB3 . 34831 1 487 . 1 . 1 60 60 PRO HG2 H 1 1.581 0.020 . 2 . . . . A 124 PRO HG2 . 34831 1 488 . 1 . 1 60 60 PRO HG3 H 1 1.890 0.020 . 2 . . . . A 124 PRO HG3 . 34831 1 489 . 1 . 1 60 60 PRO HD2 H 1 3.591 0.020 . 2 . . . . A 124 PRO HD2 . 34831 1 490 . 1 . 1 60 60 PRO HD3 H 1 3.729 0.020 . 2 . . . . A 124 PRO HD3 . 34831 1 491 . 1 . 1 60 60 PRO CA C 13 62.660 0.3 . 1 . . . . A 124 PRO CA . 34831 1 492 . 1 . 1 60 60 PRO CB C 13 32.248 0.3 . 1 . . . . A 124 PRO CB . 34831 1 493 . 1 . 1 60 60 PRO CG C 13 27.444 0.3 . 1 . . . . A 124 PRO CG . 34831 1 494 . 1 . 1 60 60 PRO CD C 13 50.695 0.3 . 1 . . . . A 124 PRO CD . 34831 1 495 . 1 . 1 61 61 VAL HA H 1 3.853 0.020 . 1 . . . . A 125 VAL HA . 34831 1 496 . 1 . 1 61 61 VAL HB H 1 1.954 0.020 . 1 . . . . A 125 VAL HB . 34831 1 497 . 1 . 1 61 61 VAL HG11 H 1 0.826 0.020 . 2 . . . . A 125 VAL HG11 . 34831 1 498 . 1 . 1 61 61 VAL HG12 H 1 0.826 0.020 . 2 . . . . A 125 VAL HG12 . 34831 1 499 . 1 . 1 61 61 VAL HG13 H 1 0.826 0.020 . 2 . . . . A 125 VAL HG13 . 34831 1 500 . 1 . 1 61 61 VAL HG21 H 1 0.838 0.020 . 2 . . . . A 125 VAL HG21 . 34831 1 501 . 1 . 1 61 61 VAL HG22 H 1 0.838 0.020 . 2 . . . . A 125 VAL HG22 . 34831 1 502 . 1 . 1 61 61 VAL HG23 H 1 0.838 0.020 . 2 . . . . A 125 VAL HG23 . 34831 1 503 . 1 . 1 61 61 VAL CA C 13 62.773 0.3 . 1 . . . . A 125 VAL CA . 34831 1 504 . 1 . 1 61 61 VAL CB C 13 32.172 0.3 . 1 . . . . A 125 VAL CB . 34831 1 505 . 1 . 1 61 61 VAL CG1 C 13 20.910 0.3 . 1 . . . . A 125 VAL CG1 . 34831 1 506 . 1 . 1 61 61 VAL CG2 C 13 21.329 0.3 . 1 . . . . A 125 VAL CG2 . 34831 1 507 . 1 . 1 62 62 GLU HA H 1 4.269 0.020 . 1 . . . . A 126 GLU HA . 34831 1 508 . 1 . 1 62 62 GLU HB2 H 1 1.849 0.020 . 2 . . . . A 126 GLU HB2 . 34831 1 509 . 1 . 1 62 62 GLU HB3 H 1 2.007 0.020 . 2 . . . . A 126 GLU HB3 . 34831 1 510 . 1 . 1 62 62 GLU HG2 H 1 2.165 0.020 . 1 . . . . A 126 GLU HG2 . 34831 1 511 . 1 . 1 62 62 GLU CA C 13 56.069 0.3 . 1 . . . . A 126 GLU CA . 34831 1 512 . 1 . 1 62 62 GLU CB C 13 30.653 0.3 . 1 . . . . A 126 GLU CB . 34831 1 513 . 1 . 1 62 62 GLU CG C 13 36.260 0.3 . 1 . . . . A 126 GLU CG . 34831 1 514 . 1 . 1 63 63 GLU HA H 1 4.236 0.020 . 1 . . . . A 127 GLU HA . 34831 1 515 . 1 . 1 63 63 GLU CA C 13 56.356 0.3 . 1 . . . . A 127 GLU CA . 34831 1 516 . 2 . 2 1 1 ZTI H1 H 1 8.195 0.020 . 1 . . . . B 1 ZTI H1 . 34831 1 517 . 2 . 2 1 1 ZTI H2 H 1 7.575 0.020 . 1 . . . . B 1 ZTI H2 . 34831 1 518 . 2 . 2 1 1 ZTI H31 H 1 7.066 0.020 . 1 . . . . B 1 ZTI H31 . 34831 1 519 . 2 . 2 1 1 ZTI H4 H 1 7.497 0.020 . 1 . . . . B 1 ZTI H4 . 34831 1 520 . 2 . 2 1 1 ZTI H7 H 1 7.099 0.020 . 1 . . . . B 1 ZTI H7 . 34831 1 stop_ save_