data_34739 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34739 _Entry.Title ; NMR structure of holo-acp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-21 _Entry.Accession_date 2022-06-21 _Entry.Last_release_date 2022-11-22 _Entry.Original_release_date 2022-11-22 _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 S. Collin S. . . . 34739 2 K. Weissman K. J. . . 34739 3 B. Chagot B. . . . 34739 4 A. Gruez A. . . . 34739 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Acyl carrier protein' . 34739 TRANSFERASE . 34739 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34739 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 370 34739 '15N chemical shifts' 89 34739 '1H chemical shifts' 602 34739 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 . . 2023-03-14 . original BMRB . 34739 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8A7Z 'BMRB Entry Tracking System' 34739 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34739 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR structure of holo-acp ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 S. Collin S. . . . 34739 1 2 K. Weissman K. J. . . 34739 1 3 B. Chagot B. . . . 34739 1 4 A. Gruez A. . . . 34739 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34739 _Assembly.ID 1 _Assembly.Name 'Hybrid polyketide synthase-non ribosomal peptide synthetase' _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 . . . . . . 34739 1 2 unit_2 2 $entity_PNS B A no . . . . . . 34739 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34739 _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 ; GPGSAGRQEEIAEEVARLLA GVLYLEPDRLDPEETFLTLG VDSILGVEFVAAVNAAYPVG VKATALYDHPTPAAFARHIA ESLGA ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8882.927 _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 -4 GLY . 34739 1 2 -3 PRO . 34739 1 3 -2 GLY . 34739 1 4 -1 SER . 34739 1 5 6732 ALA . 34739 1 6 6733 GLY . 34739 1 7 6734 ARG . 34739 1 8 6735 GLN . 34739 1 9 6736 GLU . 34739 1 10 6737 GLU . 34739 1 11 6738 ILE . 34739 1 12 6739 ALA . 34739 1 13 6740 GLU . 34739 1 14 6741 GLU . 34739 1 15 6742 VAL . 34739 1 16 6743 ALA . 34739 1 17 6744 ARG . 34739 1 18 6745 LEU . 34739 1 19 6746 LEU . 34739 1 20 6747 ALA . 34739 1 21 6748 GLY . 34739 1 22 6749 VAL . 34739 1 23 6750 LEU . 34739 1 24 6751 TYR . 34739 1 25 6752 LEU . 34739 1 26 6753 GLU . 34739 1 27 6754 PRO . 34739 1 28 6755 ASP . 34739 1 29 6756 ARG . 34739 1 30 6757 LEU . 34739 1 31 6758 ASP . 34739 1 32 6759 PRO . 34739 1 33 6760 GLU . 34739 1 34 6761 GLU . 34739 1 35 6762 THR . 34739 1 36 6763 PHE . 34739 1 37 6764 LEU . 34739 1 38 6765 THR . 34739 1 39 6766 LEU . 34739 1 40 6767 GLY . 34739 1 41 6768 VAL . 34739 1 42 6769 ASP . 34739 1 43 6770 SER . 34739 1 44 6771 ILE . 34739 1 45 6772 LEU . 34739 1 46 6773 GLY . 34739 1 47 6774 VAL . 34739 1 48 6775 GLU . 34739 1 49 6776 PHE . 34739 1 50 6777 VAL . 34739 1 51 6778 ALA . 34739 1 52 6779 ALA . 34739 1 53 6780 VAL . 34739 1 54 6781 ASN . 34739 1 55 6782 ALA . 34739 1 56 6783 ALA . 34739 1 57 6784 TYR . 34739 1 58 6785 PRO . 34739 1 59 6786 VAL . 34739 1 60 6787 GLY . 34739 1 61 6788 VAL . 34739 1 62 6789 LYS . 34739 1 63 6790 ALA . 34739 1 64 6791 THR . 34739 1 65 6792 ALA . 34739 1 66 6793 LEU . 34739 1 67 6794 TYR . 34739 1 68 6795 ASP . 34739 1 69 6796 HIS . 34739 1 70 6797 PRO . 34739 1 71 6798 THR . 34739 1 72 6799 PRO . 34739 1 73 6800 ALA . 34739 1 74 6801 ALA . 34739 1 75 6802 PHE . 34739 1 76 6803 ALA . 34739 1 77 6804 ARG . 34739 1 78 6805 HIS . 34739 1 79 6806 ILE . 34739 1 80 6807 ALA . 34739 1 81 6808 GLU . 34739 1 82 6809 SER . 34739 1 83 6810 LEU . 34739 1 84 6811 GLY . 34739 1 85 6812 ALA . 34739 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34739 1 . PRO 2 2 34739 1 . GLY 3 3 34739 1 . SER 4 4 34739 1 . ALA 5 5 34739 1 . GLY 6 6 34739 1 . ARG 7 7 34739 1 . GLN 8 8 34739 1 . GLU 9 9 34739 1 . GLU 10 10 34739 1 . ILE 11 11 34739 1 . ALA 12 12 34739 1 . GLU 13 13 34739 1 . GLU 14 14 34739 1 . VAL 15 15 34739 1 . ALA 16 16 34739 1 . ARG 17 17 34739 1 . LEU 18 18 34739 1 . LEU 19 19 34739 1 . ALA 20 20 34739 1 . GLY 21 21 34739 1 . VAL 22 22 34739 1 . LEU 23 23 34739 1 . TYR 24 24 34739 1 . LEU 25 25 34739 1 . GLU 26 26 34739 1 . PRO 27 27 34739 1 . ASP 28 28 34739 1 . ARG 29 29 34739 1 . LEU 30 30 34739 1 . ASP 31 31 34739 1 . PRO 32 32 34739 1 . GLU 33 33 34739 1 . GLU 34 34 34739 1 . THR 35 35 34739 1 . PHE 36 36 34739 1 . LEU 37 37 34739 1 . THR 38 38 34739 1 . LEU 39 39 34739 1 . GLY 40 40 34739 1 . VAL 41 41 34739 1 . ASP 42 42 34739 1 . SER 43 43 34739 1 . ILE 44 44 34739 1 . LEU 45 45 34739 1 . GLY 46 46 34739 1 . VAL 47 47 34739 1 . GLU 48 48 34739 1 . PHE 49 49 34739 1 . VAL 50 50 34739 1 . ALA 51 51 34739 1 . ALA 52 52 34739 1 . VAL 53 53 34739 1 . ASN 54 54 34739 1 . ALA 55 55 34739 1 . ALA 56 56 34739 1 . TYR 57 57 34739 1 . PRO 58 58 34739 1 . VAL 59 59 34739 1 . GLY 60 60 34739 1 . VAL 61 61 34739 1 . LYS 62 62 34739 1 . ALA 63 63 34739 1 . THR 64 64 34739 1 . ALA 65 65 34739 1 . LEU 66 66 34739 1 . TYR 67 67 34739 1 . ASP 68 68 34739 1 . HIS 69 69 34739 1 . PRO 70 70 34739 1 . THR 71 71 34739 1 . PRO 72 72 34739 1 . ALA 73 73 34739 1 . ALA 74 74 34739 1 . PHE 75 75 34739 1 . ALA 76 76 34739 1 . ARG 77 77 34739 1 . HIS 78 78 34739 1 . ILE 79 79 34739 1 . ALA 80 80 34739 1 . GLU 81 81 34739 1 . SER 82 82 34739 1 . LEU 83 83 34739 1 . GLY 84 84 34739 1 . ALA 85 85 34739 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 34739 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name entity_PNS _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 PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _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 358.348 _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 4'-PHOSPHOPANTETHEINE BMRB 34739 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 34739 2 PNS 'Three letter code' 34739 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 PNS $chem_comp_PNS 34739 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 34739 _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 . 1961 organism . 'Streptomyces virginiae' 'Streptomyces virginiae' . . Bacteria . Streptomyces virginiae . . . . . . . . . . . virA . 34739 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 34739 _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 . . . . . . . . pBG102 . . . 34739 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 34739 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _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 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 34739 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34739 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 34739 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 34739 PNS ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; InChI InChI 1.03 34739 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 34739 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 34739 PNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 34739 PNS '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34739 PNS 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 O23 O23 O23 O23 . O . . N 0 . . . 1 N N . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 34739 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 N N . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 34739 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 N N . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 34739 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 34739 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 N N . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 34739 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 N N . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 34739 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 N N . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 34739 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 N N . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 34739 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 N N . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 34739 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 N N . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 34739 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 N N . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 34739 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 N N . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 34739 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 N N . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 34739 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 N N . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 34739 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 N N . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 34739 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 N N . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 34739 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 N N . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 34739 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 N N . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 34739 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 N N . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 34739 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 N N . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 34739 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 N N . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 34739 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 N N . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 34739 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 N N . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 34739 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 34739 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 N N . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 34739 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 N N . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 34739 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 N N . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 34739 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 N N . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 34739 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 N N . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 34739 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 N N . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 34739 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 N N . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 34739 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 N N . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 34739 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 34739 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 34739 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 34739 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 N N . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 34739 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 N N . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 34739 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 N N . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 34739 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 N N . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 34739 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 34739 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 N N . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 34739 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 N N . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 34739 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 N N . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 34739 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 N N . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 34739 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 N N . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 34739 PNS 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 O23 P24 N N 1 . 34739 PNS 2 . SING O23 HOP1 N N 2 . 34739 PNS 3 . SING P24 O25 N N 3 . 34739 PNS 4 . DOUB P24 O26 N N 4 . 34739 PNS 5 . SING P24 O27 N N 5 . 34739 PNS 6 . SING O25 HOP2 N N 6 . 34739 PNS 7 . SING O27 C28 N N 7 . 34739 PNS 8 . SING C28 C29 N N 8 . 34739 PNS 9 . SING C28 H282 N N 9 . 34739 PNS 10 . SING C28 H281 N N 10 . 34739 PNS 11 . SING C29 C30 N N 11 . 34739 PNS 12 . SING C29 C31 N N 12 . 34739 PNS 13 . SING C29 C32 N N 13 . 34739 PNS 14 . SING C30 H303 N N 14 . 34739 PNS 15 . SING C30 H302 N N 15 . 34739 PNS 16 . SING C30 H301 N N 16 . 34739 PNS 17 . SING C31 H313 N N 17 . 34739 PNS 18 . SING C31 H312 N N 18 . 34739 PNS 19 . SING C31 H311 N N 19 . 34739 PNS 20 . SING C32 O33 N N 20 . 34739 PNS 21 . SING C32 C34 N N 21 . 34739 PNS 22 . SING C32 H32 N N 22 . 34739 PNS 23 . SING O33 H33 N N 23 . 34739 PNS 24 . DOUB C34 O35 N N 24 . 34739 PNS 25 . SING C34 N36 N N 25 . 34739 PNS 26 . SING N36 C37 N N 26 . 34739 PNS 27 . SING N36 H36 N N 27 . 34739 PNS 28 . SING C37 C38 N N 28 . 34739 PNS 29 . SING C37 H372 N N 29 . 34739 PNS 30 . SING C37 H371 N N 30 . 34739 PNS 31 . SING C38 C39 N N 31 . 34739 PNS 32 . SING C38 H382 N N 32 . 34739 PNS 33 . SING C38 H381 N N 33 . 34739 PNS 34 . DOUB C39 O40 N N 34 . 34739 PNS 35 . SING C39 N41 N N 35 . 34739 PNS 36 . SING N41 C42 N N 36 . 34739 PNS 37 . SING N41 H41 N N 37 . 34739 PNS 38 . SING C42 C43 N N 38 . 34739 PNS 39 . SING C42 H422 N N 39 . 34739 PNS 40 . SING C42 H421 N N 40 . 34739 PNS 41 . SING C43 S44 N N 41 . 34739 PNS 42 . SING C43 H431 N N 42 . 34739 PNS 43 . SING C43 H432 N N 43 . 34739 PNS 44 . SING S44 H44 N N 44 . 34739 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34739 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-13C; U-15N] acp5a-holo, 100 mM sodium phosphate, 0.5 mM TCEP, 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 acp5a-holo '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 34739 1 2 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 34739 1 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 34739 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 34739 _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' 100 . mM 34739 1 pH 6 . pH 34739 1 pressure 1 . atm 34739 1 temperature 298 . K 34739 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34739 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details ; Bioinformatics. 2015 Apr 15; 31(8):1325-7. Epub 2014 Dec 12 NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy. Lee W, Tonelli M, Markley JL ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM-SPARKY . . 34739 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34739 1 'peak picking' . 34739 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34739 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34739 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34739 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34739 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee et al. 2015' . . 34739 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34739 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34739 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34739 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34739 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34739 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34739 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34739 5 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 34739 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34739 _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' . 600 . . . 34739 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 34739 _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 . . . . . . . . . . . . . . . . . 34739 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 3 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 4 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 6 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 7 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 8 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 10 '2D 1H-15N' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 13 '2D TOCSY H(C12-N14)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 14 '2D NOESY H(C12-N14)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 1 15 '2D NOESY H-H(C12-N14)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34739 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 34739 _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 . . . . . 34739 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34739 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 34739 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 34739 _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 . _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' . . . 34739 1 2 '3D HNCO' . . . 34739 1 3 '3D H(CCO)NH' . . . 34739 1 4 '3D C(CO)NH' . . . 34739 1 5 '3D HCCH-TOCSY' . . . 34739 1 6 '3D CCH-TOCSY' . . . 34739 1 7 '2D (HB)CB(CGCD)HD' . . . 34739 1 8 '2D (HB)CB(CGCDCE)HE' . . . 34739 1 9 '3D 1H-13C NOESY aliphatic' . . . 34739 1 10 '2D 1H-15N' . . . 34739 1 11 '3D 1H-13C NOESY aromatic' . . . 34739 1 12 '3D 1H-15N NOESY' . . . 34739 1 13 '2D TOCSY H(C12-N14)' . . . 34739 1 14 '2D NOESY H(C12-N14)' . . . 34739 1 15 '2D NOESY H-H(C12-N14)' . . . 34739 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 GLY HA2 H 1 4.000 0.001 . 2 . . . . A -4 GLY HA2 . 34739 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.000 0.001 . 2 . . . . A -4 GLY HA3 . 34739 1 3 . 1 . 1 1 1 GLY CA C 13 43.419 0.017 . 1 . . . . A -4 GLY CA . 34739 1 4 . 1 . 1 2 2 PRO HA H 1 4.492 0.002 . 1 . . . . A -3 PRO HA . 34739 1 5 . 1 . 1 2 2 PRO HB2 H 1 2.007 0.003 . 2 . . . . A -3 PRO HB2 . 34739 1 6 . 1 . 1 2 2 PRO HB3 H 1 2.314 0.005 . 2 . . . . A -3 PRO HB3 . 34739 1 7 . 1 . 1 2 2 PRO HG2 H 1 2.050 0.009 . 2 . . . . A -3 PRO HG2 . 34739 1 8 . 1 . 1 2 2 PRO HG3 H 1 2.050 0.009 . 2 . . . . A -3 PRO HG3 . 34739 1 9 . 1 . 1 2 2 PRO HD2 H 1 3.584 0.007 . 2 . . . . A -3 PRO HD2 . 34739 1 10 . 1 . 1 2 2 PRO HD3 H 1 3.614 0.007 . 2 . . . . A -3 PRO HD3 . 34739 1 11 . 1 . 1 2 2 PRO C C 13 177.576 0.000 . 1 . . . . A -3 PRO C . 34739 1 12 . 1 . 1 2 2 PRO CA C 13 63.501 0.049 . 1 . . . . A -3 PRO CA . 34739 1 13 . 1 . 1 2 2 PRO CB C 13 32.242 0.094 . 1 . . . . A -3 PRO CB . 34739 1 14 . 1 . 1 2 2 PRO CG C 13 27.107 0.054 . 1 . . . . A -3 PRO CG . 34739 1 15 . 1 . 1 2 2 PRO CD C 13 49.689 0.037 . 1 . . . . A -3 PRO CD . 34739 1 16 . 1 . 1 3 3 GLY H H 1 8.715 0.001 . 1 . . . . A -2 GLY H . 34739 1 17 . 1 . 1 3 3 GLY HA2 H 1 4.008 0.002 . 2 . . . . A -2 GLY HA2 . 34739 1 18 . 1 . 1 3 3 GLY HA3 H 1 4.008 0.002 . 2 . . . . A -2 GLY HA3 . 34739 1 19 . 1 . 1 3 3 GLY C C 13 174.481 0.000 . 1 . . . . A -2 GLY C . 34739 1 20 . 1 . 1 3 3 GLY CA C 13 45.364 0.033 . 1 . . . . A -2 GLY CA . 34739 1 21 . 1 . 1 3 3 GLY N N 15 110.100 0.016 . 1 . . . . A -2 GLY N . 34739 1 22 . 1 . 1 4 4 SER H H 1 8.273 0.003 . 1 . . . . A -1 SER H . 34739 1 23 . 1 . 1 4 4 SER HA H 1 4.440 0.005 . 1 . . . . A -1 SER HA . 34739 1 24 . 1 . 1 4 4 SER HB2 H 1 3.887 0.002 . 2 . . . . A -1 SER HB2 . 34739 1 25 . 1 . 1 4 4 SER HB3 H 1 3.914 0.001 . 2 . . . . A -1 SER HB3 . 34739 1 26 . 1 . 1 4 4 SER C C 13 174.722 0.000 . 1 . . . . A -1 SER C . 34739 1 27 . 1 . 1 4 4 SER CA C 13 58.686 0.160 . 1 . . . . A -1 SER CA . 34739 1 28 . 1 . 1 4 4 SER CB C 13 63.694 0.182 . 1 . . . . A -1 SER CB . 34739 1 29 . 1 . 1 4 4 SER N N 15 116.059 0.005 . 1 . . . . A -1 SER N . 34739 1 30 . 1 . 1 5 5 ALA H H 1 8.515 0.004 . 1 . . . . A 6732 ALA H . 34739 1 31 . 1 . 1 5 5 ALA HA H 1 4.332 0.002 . 1 . . . . A 6732 ALA HA . 34739 1 32 . 1 . 1 5 5 ALA HB1 H 1 1.417 0.006 . 1 . . . . A 6732 ALA HB1 . 34739 1 33 . 1 . 1 5 5 ALA HB2 H 1 1.417 0.006 . 1 . . . . A 6732 ALA HB2 . 34739 1 34 . 1 . 1 5 5 ALA HB3 H 1 1.417 0.006 . 1 . . . . A 6732 ALA HB3 . 34739 1 35 . 1 . 1 5 5 ALA C C 13 178.561 0.000 . 1 . . . . A 6732 ALA C . 34739 1 36 . 1 . 1 5 5 ALA CA C 13 53.225 0.086 . 1 . . . . A 6732 ALA CA . 34739 1 37 . 1 . 1 5 5 ALA CB C 13 19.080 0.034 . 1 . . . . A 6732 ALA CB . 34739 1 38 . 1 . 1 5 5 ALA N N 15 126.171 0.012 . 1 . . . . A 6732 ALA N . 34739 1 39 . 1 . 1 6 6 GLY H H 1 8.421 0.006 . 1 . . . . A 6733 GLY H . 34739 1 40 . 1 . 1 6 6 GLY HA2 H 1 4.014 0.007 . 2 . . . . A 6733 GLY HA2 . 34739 1 41 . 1 . 1 6 6 GLY HA3 H 1 4.014 0.007 . 2 . . . . A 6733 GLY HA3 . 34739 1 42 . 1 . 1 6 6 GLY C C 13 175.121 0.000 . 1 . . . . A 6733 GLY C . 34739 1 43 . 1 . 1 6 6 GLY CA C 13 45.650 0.110 . 1 . . . . A 6733 GLY CA . 34739 1 44 . 1 . 1 6 6 GLY N N 15 108.186 0.037 . 1 . . . . A 6733 GLY N . 34739 1 45 . 1 . 1 7 7 ARG H H 1 8.334 0.001 . 1 . . . . A 6734 ARG H . 34739 1 46 . 1 . 1 7 7 ARG HA H 1 4.313 0.003 . 1 . . . . A 6734 ARG HA . 34739 1 47 . 1 . 1 7 7 ARG HB2 H 1 1.833 0.003 . 2 . . . . A 6734 ARG HB2 . 34739 1 48 . 1 . 1 7 7 ARG HB3 H 1 1.976 0.008 . 2 . . . . A 6734 ARG HB3 . 34739 1 49 . 1 . 1 7 7 ARG HG2 H 1 1.697 0.004 . 2 . . . . A 6734 ARG HG2 . 34739 1 50 . 1 . 1 7 7 ARG HG3 H 1 1.697 0.004 . 2 . . . . A 6734 ARG HG3 . 34739 1 51 . 1 . 1 7 7 ARG HD2 H 1 3.169 0.003 . 2 . . . . A 6734 ARG HD2 . 34739 1 52 . 1 . 1 7 7 ARG HD3 H 1 3.313 0.002 . 2 . . . . A 6734 ARG HD3 . 34739 1 53 . 1 . 1 7 7 ARG HE H 1 7.436 0.002 . 1 . . . . A 6734 ARG HE . 34739 1 54 . 1 . 1 7 7 ARG C C 13 177.753 0.000 . 1 . . . . A 6734 ARG C . 34739 1 55 . 1 . 1 7 7 ARG CA C 13 57.582 0.059 . 1 . . . . A 6734 ARG CA . 34739 1 56 . 1 . 1 7 7 ARG CB C 13 30.383 0.062 . 1 . . . . A 6734 ARG CB . 34739 1 57 . 1 . 1 7 7 ARG CG C 13 27.024 0.064 . 1 . . . . A 6734 ARG CG . 34739 1 58 . 1 . 1 7 7 ARG CD C 13 43.443 0.024 . 1 . . . . A 6734 ARG CD . 34739 1 59 . 1 . 1 7 7 ARG N N 15 121.249 0.032 . 1 . . . . A 6734 ARG N . 34739 1 60 . 1 . 1 7 7 ARG NE N 15 84.831 0.046 . 1 . . . . A 6734 ARG NE . 34739 1 61 . 1 . 1 8 8 GLN H H 1 8.581 0.002 . 1 . . . . A 6735 GLN H . 34739 1 62 . 1 . 1 8 8 GLN HA H 1 3.723 0.004 . 1 . . . . A 6735 GLN HA . 34739 1 63 . 1 . 1 8 8 GLN HB2 H 1 2.061 0.006 . 2 . . . . A 6735 GLN HB2 . 34739 1 64 . 1 . 1 8 8 GLN HB3 H 1 2.089 0.002 . 2 . . . . A 6735 GLN HB3 . 34739 1 65 . 1 . 1 8 8 GLN HG2 H 1 2.275 0.010 . 2 . . . . A 6735 GLN HG2 . 34739 1 66 . 1 . 1 8 8 GLN HG3 H 1 2.352 0.005 . 2 . . . . A 6735 GLN HG3 . 34739 1 67 . 1 . 1 8 8 GLN HE21 H 1 7.568 0.003 . 2 . . . . A 6735 GLN HE21 . 34739 1 68 . 1 . 1 8 8 GLN HE22 H 1 6.678 0.005 . 2 . . . . A 6735 GLN HE22 . 34739 1 69 . 1 . 1 8 8 GLN C C 13 178.127 0.000 . 1 . . . . A 6735 GLN C . 34739 1 70 . 1 . 1 8 8 GLN CA C 13 60.106 0.031 . 1 . . . . A 6735 GLN CA . 34739 1 71 . 1 . 1 8 8 GLN CB C 13 27.883 0.089 . 1 . . . . A 6735 GLN CB . 34739 1 72 . 1 . 1 8 8 GLN CG C 13 34.062 0.070 . 1 . . . . A 6735 GLN CG . 34739 1 73 . 1 . 1 8 8 GLN N N 15 118.908 0.029 . 1 . . . . A 6735 GLN N . 34739 1 74 . 1 . 1 8 8 GLN NE2 N 15 110.710 0.028 . 1 . . . . A 6735 GLN NE2 . 34739 1 75 . 1 . 1 9 9 GLU H H 1 8.523 0.003 . 1 . . . . A 6736 GLU H . 34739 1 76 . 1 . 1 9 9 GLU HA H 1 4.090 0.003 . 1 . . . . A 6736 GLU HA . 34739 1 77 . 1 . 1 9 9 GLU HB2 H 1 2.056 0.010 . 2 . . . . A 6736 GLU HB2 . 34739 1 78 . 1 . 1 9 9 GLU HB3 H 1 2.094 0.008 . 2 . . . . A 6736 GLU HB3 . 34739 1 79 . 1 . 1 9 9 GLU HG2 H 1 2.338 0.000 . 2 . . . . A 6736 GLU HG2 . 34739 1 80 . 1 . 1 9 9 GLU HG3 H 1 2.385 0.006 . 2 . . . . A 6736 GLU HG3 . 34739 1 81 . 1 . 1 9 9 GLU C C 13 178.592 0.000 . 1 . . . . A 6736 GLU C . 34739 1 82 . 1 . 1 9 9 GLU CA C 13 59.628 0.057 . 1 . . . . A 6736 GLU CA . 34739 1 83 . 1 . 1 9 9 GLU CB C 13 28.699 0.111 . 1 . . . . A 6736 GLU CB . 34739 1 84 . 1 . 1 9 9 GLU CG C 13 36.598 0.051 . 1 . . . . A 6736 GLU CG . 34739 1 85 . 1 . 1 9 9 GLU N N 15 119.776 0.027 . 1 . . . . A 6736 GLU N . 34739 1 86 . 1 . 1 10 10 GLU H H 1 7.943 0.007 . 1 . . . . A 6737 GLU H . 34739 1 87 . 1 . 1 10 10 GLU HA H 1 4.127 0.008 . 1 . . . . A 6737 GLU HA . 34739 1 88 . 1 . 1 10 10 GLU HB2 H 1 2.219 0.012 . 2 . . . . A 6737 GLU HB2 . 34739 1 89 . 1 . 1 10 10 GLU HB3 H 1 2.219 0.012 . 2 . . . . A 6737 GLU HB3 . 34739 1 90 . 1 . 1 10 10 GLU HG2 H 1 2.263 0.006 . 2 . . . . A 6737 GLU HG2 . 34739 1 91 . 1 . 1 10 10 GLU HG3 H 1 2.451 0.004 . 2 . . . . A 6737 GLU HG3 . 34739 1 92 . 1 . 1 10 10 GLU C C 13 179.341 0.000 . 1 . . . . A 6737 GLU C . 34739 1 93 . 1 . 1 10 10 GLU CA C 13 59.182 0.021 . 1 . . . . A 6737 GLU CA . 34739 1 94 . 1 . 1 10 10 GLU CB C 13 29.663 0.119 . 1 . . . . A 6737 GLU CB . 34739 1 95 . 1 . 1 10 10 GLU CG C 13 36.153 0.109 . 1 . . . . A 6737 GLU CG . 34739 1 96 . 1 . 1 10 10 GLU N N 15 121.124 0.031 . 1 . . . . A 6737 GLU N . 34739 1 97 . 1 . 1 11 11 ILE H H 1 8.131 0.006 . 1 . . . . A 6738 ILE H . 34739 1 98 . 1 . 1 11 11 ILE HA H 1 3.997 0.003 . 1 . . . . A 6738 ILE HA . 34739 1 99 . 1 . 1 11 11 ILE HB H 1 1.662 0.006 . 1 . . . . A 6738 ILE HB . 34739 1 100 . 1 . 1 11 11 ILE HG12 H 1 0.812 0.005 . 2 . . . . A 6738 ILE HG12 . 34739 1 101 . 1 . 1 11 11 ILE HG13 H 1 1.607 0.003 . 2 . . . . A 6738 ILE HG13 . 34739 1 102 . 1 . 1 11 11 ILE HG21 H 1 0.596 0.004 . 1 . . . . A 6738 ILE HG21 . 34739 1 103 . 1 . 1 11 11 ILE HG22 H 1 0.596 0.004 . 1 . . . . A 6738 ILE HG22 . 34739 1 104 . 1 . 1 11 11 ILE HG23 H 1 0.596 0.004 . 1 . . . . A 6738 ILE HG23 . 34739 1 105 . 1 . 1 11 11 ILE HD11 H 1 0.487 0.004 . 1 . . . . A 6738 ILE HD11 . 34739 1 106 . 1 . 1 11 11 ILE HD12 H 1 0.487 0.004 . 1 . . . . A 6738 ILE HD12 . 34739 1 107 . 1 . 1 11 11 ILE HD13 H 1 0.487 0.004 . 1 . . . . A 6738 ILE HD13 . 34739 1 108 . 1 . 1 11 11 ILE C C 13 177.846 0.000 . 1 . . . . A 6738 ILE C . 34739 1 109 . 1 . 1 11 11 ILE CA C 13 64.400 0.077 . 1 . . . . A 6738 ILE CA . 34739 1 110 . 1 . 1 11 11 ILE CB C 13 38.065 0.029 . 1 . . . . A 6738 ILE CB . 34739 1 111 . 1 . 1 11 11 ILE CG1 C 13 28.874 0.089 . 1 . . . . A 6738 ILE CG1 . 34739 1 112 . 1 . 1 11 11 ILE CG2 C 13 17.222 0.027 . 1 . . . . A 6738 ILE CG2 . 34739 1 113 . 1 . 1 11 11 ILE CD1 C 13 13.753 0.052 . 1 . . . . A 6738 ILE CD1 . 34739 1 114 . 1 . 1 11 11 ILE N N 15 120.628 0.050 . 1 . . . . A 6738 ILE N . 34739 1 115 . 1 . 1 12 12 ALA H H 1 8.250 0.007 . 1 . . . . A 6739 ALA H . 34739 1 116 . 1 . 1 12 12 ALA HA H 1 3.884 0.002 . 1 . . . . A 6739 ALA HA . 34739 1 117 . 1 . 1 12 12 ALA HB1 H 1 1.519 0.005 . 1 . . . . A 6739 ALA HB1 . 34739 1 118 . 1 . 1 12 12 ALA HB2 H 1 1.519 0.005 . 1 . . . . A 6739 ALA HB2 . 34739 1 119 . 1 . 1 12 12 ALA HB3 H 1 1.519 0.005 . 1 . . . . A 6739 ALA HB3 . 34739 1 120 . 1 . 1 12 12 ALA C C 13 180.651 0.000 . 1 . . . . A 6739 ALA C . 34739 1 121 . 1 . 1 12 12 ALA CA C 13 56.122 0.087 . 1 . . . . A 6739 ALA CA . 34739 1 122 . 1 . 1 12 12 ALA CB C 13 17.697 0.052 . 1 . . . . A 6739 ALA CB . 34739 1 123 . 1 . 1 12 12 ALA N N 15 121.630 0.028 . 1 . . . . A 6739 ALA N . 34739 1 124 . 1 . 1 13 13 GLU H H 1 8.020 0.003 . 1 . . . . A 6740 GLU H . 34739 1 125 . 1 . 1 13 13 GLU HA H 1 4.123 0.002 . 1 . . . . A 6740 GLU HA . 34739 1 126 . 1 . 1 13 13 GLU HB2 H 1 2.204 0.009 . 2 . . . . A 6740 GLU HB2 . 34739 1 127 . 1 . 1 13 13 GLU HB3 H 1 2.204 0.009 . 2 . . . . A 6740 GLU HB3 . 34739 1 128 . 1 . 1 13 13 GLU HG2 H 1 2.351 0.008 . 2 . . . . A 6740 GLU HG2 . 34739 1 129 . 1 . 1 13 13 GLU HG3 H 1 2.527 0.005 . 2 . . . . A 6740 GLU HG3 . 34739 1 130 . 1 . 1 13 13 GLU C C 13 179.018 0.000 . 1 . . . . A 6740 GLU C . 34739 1 131 . 1 . 1 13 13 GLU CA C 13 59.304 0.052 . 1 . . . . A 6740 GLU CA . 34739 1 132 . 1 . 1 13 13 GLU CB C 13 29.318 0.035 . 1 . . . . A 6740 GLU CB . 34739 1 133 . 1 . 1 13 13 GLU CG C 13 35.940 0.109 . 1 . . . . A 6740 GLU CG . 34739 1 134 . 1 . 1 13 13 GLU N N 15 118.502 0.019 . 1 . . . . A 6740 GLU N . 34739 1 135 . 1 . 1 14 14 GLU H H 1 8.182 0.002 . 1 . . . . A 6741 GLU H . 34739 1 136 . 1 . 1 14 14 GLU HA H 1 4.393 0.004 . 1 . . . . A 6741 GLU HA . 34739 1 137 . 1 . 1 14 14 GLU HB2 H 1 2.335 0.007 . 2 . . . . A 6741 GLU HB2 . 34739 1 138 . 1 . 1 14 14 GLU HB3 H 1 2.409 0.006 . 2 . . . . A 6741 GLU HB3 . 34739 1 139 . 1 . 1 14 14 GLU HG2 H 1 2.384 0.004 . 2 . . . . A 6741 GLU HG2 . 34739 1 140 . 1 . 1 14 14 GLU HG3 H 1 2.538 0.004 . 2 . . . . A 6741 GLU HG3 . 34739 1 141 . 1 . 1 14 14 GLU C C 13 179.349 0.000 . 1 . . . . A 6741 GLU C . 34739 1 142 . 1 . 1 14 14 GLU CA C 13 58.975 0.071 . 1 . . . . A 6741 GLU CA . 34739 1 143 . 1 . 1 14 14 GLU CB C 13 29.424 0.063 . 1 . . . . A 6741 GLU CB . 34739 1 144 . 1 . 1 14 14 GLU CG C 13 34.815 0.124 . 1 . . . . A 6741 GLU CG . 34739 1 145 . 1 . 1 14 14 GLU N N 15 122.012 0.018 . 1 . . . . A 6741 GLU N . 34739 1 146 . 1 . 1 15 15 VAL H H 1 9.248 0.002 . 1 . . . . A 6742 VAL H . 34739 1 147 . 1 . 1 15 15 VAL HA H 1 3.778 0.004 . 1 . . . . A 6742 VAL HA . 34739 1 148 . 1 . 1 15 15 VAL HB H 1 2.440 0.004 . 1 . . . . A 6742 VAL HB . 34739 1 149 . 1 . 1 15 15 VAL HG11 H 1 1.377 0.003 . 1 . . . . A 6742 VAL HG11 . 34739 1 150 . 1 . 1 15 15 VAL HG12 H 1 1.377 0.003 . 1 . . . . A 6742 VAL HG12 . 34739 1 151 . 1 . 1 15 15 VAL HG13 H 1 1.377 0.003 . 1 . . . . A 6742 VAL HG13 . 34739 1 152 . 1 . 1 15 15 VAL HG21 H 1 1.252 0.004 . 1 . . . . A 6742 VAL HG21 . 34739 1 153 . 1 . 1 15 15 VAL HG22 H 1 1.252 0.004 . 1 . . . . A 6742 VAL HG22 . 34739 1 154 . 1 . 1 15 15 VAL HG23 H 1 1.252 0.004 . 1 . . . . A 6742 VAL HG23 . 34739 1 155 . 1 . 1 15 15 VAL C C 13 177.523 0.000 . 1 . . . . A 6742 VAL C . 34739 1 156 . 1 . 1 15 15 VAL CA C 13 67.933 0.035 . 1 . . . . A 6742 VAL CA . 34739 1 157 . 1 . 1 15 15 VAL CB C 13 31.577 0.034 . 1 . . . . A 6742 VAL CB . 34739 1 158 . 1 . 1 15 15 VAL CG1 C 13 21.773 0.032 . 1 . . . . A 6742 VAL CG1 . 34739 1 159 . 1 . 1 15 15 VAL CG2 C 13 24.843 0.039 . 1 . . . . A 6742 VAL CG2 . 34739 1 160 . 1 . 1 15 15 VAL N N 15 119.759 0.020 . 1 . . . . A 6742 VAL N . 34739 1 161 . 1 . 1 16 16 ALA H H 1 7.926 0.003 . 1 . . . . A 6743 ALA H . 34739 1 162 . 1 . 1 16 16 ALA HA H 1 3.980 0.003 . 1 . . . . A 6743 ALA HA . 34739 1 163 . 1 . 1 16 16 ALA HB1 H 1 1.579 0.005 . 1 . . . . A 6743 ALA HB1 . 34739 1 164 . 1 . 1 16 16 ALA HB2 H 1 1.579 0.005 . 1 . . . . A 6743 ALA HB2 . 34739 1 165 . 1 . 1 16 16 ALA HB3 H 1 1.579 0.005 . 1 . . . . A 6743 ALA HB3 . 34739 1 166 . 1 . 1 16 16 ALA C C 13 179.278 0.000 . 1 . . . . A 6743 ALA C . 34739 1 167 . 1 . 1 16 16 ALA CA C 13 55.830 0.144 . 1 . . . . A 6743 ALA CA . 34739 1 168 . 1 . 1 16 16 ALA CB C 13 17.791 0.069 . 1 . . . . A 6743 ALA CB . 34739 1 169 . 1 . 1 16 16 ALA N N 15 120.944 0.022 . 1 . . . . A 6743 ALA N . 34739 1 170 . 1 . 1 17 17 ARG H H 1 8.135 0.003 . 1 . . . . A 6744 ARG H . 34739 1 171 . 1 . 1 17 17 ARG HA H 1 3.921 0.002 . 1 . . . . A 6744 ARG HA . 34739 1 172 . 1 . 1 17 17 ARG HB2 H 1 2.073 0.005 . 2 . . . . A 6744 ARG HB2 . 34739 1 173 . 1 . 1 17 17 ARG HB3 H 1 2.073 0.005 . 2 . . . . A 6744 ARG HB3 . 34739 1 174 . 1 . 1 17 17 ARG HG2 H 1 1.548 0.003 . 2 . . . . A 6744 ARG HG2 . 34739 1 175 . 1 . 1 17 17 ARG HG3 H 1 1.800 0.007 . 2 . . . . A 6744 ARG HG3 . 34739 1 176 . 1 . 1 17 17 ARG HD2 H 1 3.226 0.005 . 2 . . . . A 6744 ARG HD2 . 34739 1 177 . 1 . 1 17 17 ARG HD3 H 1 3.318 0.004 . 2 . . . . A 6744 ARG HD3 . 34739 1 178 . 1 . 1 17 17 ARG HE H 1 7.903 0.001 . 1 . . . . A 6744 ARG HE . 34739 1 179 . 1 . 1 17 17 ARG C C 13 180.298 0.000 . 1 . . . . A 6744 ARG C . 34739 1 180 . 1 . 1 17 17 ARG CA C 13 60.507 0.050 . 1 . . . . A 6744 ARG CA . 34739 1 181 . 1 . 1 17 17 ARG CB C 13 30.494 0.083 . 1 . . . . A 6744 ARG CB . 34739 1 182 . 1 . 1 17 17 ARG CG C 13 28.390 0.053 . 1 . . . . A 6744 ARG CG . 34739 1 183 . 1 . 1 17 17 ARG CD C 13 43.233 0.051 . 1 . . . . A 6744 ARG CD . 34739 1 184 . 1 . 1 17 17 ARG N N 15 119.238 0.035 . 1 . . . . A 6744 ARG N . 34739 1 185 . 1 . 1 17 17 ARG NE N 15 83.580 0.019 . 1 . . . . A 6744 ARG NE . 34739 1 186 . 1 . 1 18 18 LEU H H 1 8.872 0.003 . 1 . . . . A 6745 LEU H . 34739 1 187 . 1 . 1 18 18 LEU HA H 1 4.226 0.005 . 1 . . . . A 6745 LEU HA . 34739 1 188 . 1 . 1 18 18 LEU HB2 H 1 1.410 0.004 . 2 . . . . A 6745 LEU HB2 . 34739 1 189 . 1 . 1 18 18 LEU HB3 H 1 2.313 0.006 . 2 . . . . A 6745 LEU HB3 . 34739 1 190 . 1 . 1 18 18 LEU HG H 1 2.128 0.003 . 1 . . . . A 6745 LEU HG . 34739 1 191 . 1 . 1 18 18 LEU HD11 H 1 0.849 0.007 . 1 . . . . A 6745 LEU HD11 . 34739 1 192 . 1 . 1 18 18 LEU HD12 H 1 0.849 0.007 . 1 . . . . A 6745 LEU HD12 . 34739 1 193 . 1 . 1 18 18 LEU HD13 H 1 0.849 0.007 . 1 . . . . A 6745 LEU HD13 . 34739 1 194 . 1 . 1 18 18 LEU HD21 H 1 0.904 0.010 . 1 . . . . A 6745 LEU HD21 . 34739 1 195 . 1 . 1 18 18 LEU HD22 H 1 0.904 0.010 . 1 . . . . A 6745 LEU HD22 . 34739 1 196 . 1 . 1 18 18 LEU HD23 H 1 0.904 0.010 . 1 . . . . A 6745 LEU HD23 . 34739 1 197 . 1 . 1 18 18 LEU C C 13 180.595 0.000 . 1 . . . . A 6745 LEU C . 34739 1 198 . 1 . 1 18 18 LEU CA C 13 57.470 0.060 . 1 . . . . A 6745 LEU CA . 34739 1 199 . 1 . 1 18 18 LEU CB C 13 42.404 0.031 . 1 . . . . A 6745 LEU CB . 34739 1 200 . 1 . 1 18 18 LEU CG C 13 26.593 0.052 . 1 . . . . A 6745 LEU CG . 34739 1 201 . 1 . 1 18 18 LEU CD1 C 13 25.935 0.059 . 1 . . . . A 6745 LEU CD1 . 34739 1 202 . 1 . 1 18 18 LEU CD2 C 13 22.765 0.172 . 1 . . . . A 6745 LEU CD2 . 34739 1 203 . 1 . 1 18 18 LEU N N 15 121.270 0.040 . 1 . . . . A 6745 LEU N . 34739 1 204 . 1 . 1 19 19 LEU H H 1 8.578 0.003 . 1 . . . . A 6746 LEU H . 34739 1 205 . 1 . 1 19 19 LEU HA H 1 3.893 0.005 . 1 . . . . A 6746 LEU HA . 34739 1 206 . 1 . 1 19 19 LEU HB2 H 1 1.333 0.002 . 2 . . . . A 6746 LEU HB2 . 34739 1 207 . 1 . 1 19 19 LEU HB3 H 1 1.746 0.003 . 2 . . . . A 6746 LEU HB3 . 34739 1 208 . 1 . 1 19 19 LEU HG H 1 1.336 0.002 . 1 . . . . A 6746 LEU HG . 34739 1 209 . 1 . 1 19 19 LEU HD11 H 1 0.141 0.003 . 1 . . . . A 6746 LEU HD11 . 34739 1 210 . 1 . 1 19 19 LEU HD12 H 1 0.141 0.003 . 1 . . . . A 6746 LEU HD12 . 34739 1 211 . 1 . 1 19 19 LEU HD13 H 1 0.141 0.003 . 1 . . . . A 6746 LEU HD13 . 34739 1 212 . 1 . 1 19 19 LEU HD21 H 1 0.567 0.006 . 1 . . . . A 6746 LEU HD21 . 34739 1 213 . 1 . 1 19 19 LEU HD22 H 1 0.567 0.006 . 1 . . . . A 6746 LEU HD22 . 34739 1 214 . 1 . 1 19 19 LEU HD23 H 1 0.567 0.006 . 1 . . . . A 6746 LEU HD23 . 34739 1 215 . 1 . 1 19 19 LEU C C 13 177.998 0.000 . 1 . . . . A 6746 LEU C . 34739 1 216 . 1 . 1 19 19 LEU CA C 13 57.315 0.094 . 1 . . . . A 6746 LEU CA . 34739 1 217 . 1 . 1 19 19 LEU CB C 13 40.674 0.062 . 1 . . . . A 6746 LEU CB . 34739 1 218 . 1 . 1 19 19 LEU CG C 13 26.092 0.113 . 1 . . . . A 6746 LEU CG . 34739 1 219 . 1 . 1 19 19 LEU CD1 C 13 21.440 0.044 . 1 . . . . A 6746 LEU CD1 . 34739 1 220 . 1 . 1 19 19 LEU CD2 C 13 27.130 0.046 . 1 . . . . A 6746 LEU CD2 . 34739 1 221 . 1 . 1 19 19 LEU N N 15 120.853 0.021 . 1 . . . . A 6746 LEU N . 34739 1 222 . 1 . 1 20 20 ALA H H 1 8.637 0.005 . 1 . . . . A 6747 ALA H . 34739 1 223 . 1 . 1 20 20 ALA HA H 1 3.753 0.003 . 1 . . . . A 6747 ALA HA . 34739 1 224 . 1 . 1 20 20 ALA HB1 H 1 1.479 0.003 . 1 . . . . A 6747 ALA HB1 . 34739 1 225 . 1 . 1 20 20 ALA HB2 H 1 1.479 0.003 . 1 . . . . A 6747 ALA HB2 . 34739 1 226 . 1 . 1 20 20 ALA HB3 H 1 1.479 0.003 . 1 . . . . A 6747 ALA HB3 . 34739 1 227 . 1 . 1 20 20 ALA C C 13 179.544 0.000 . 1 . . . . A 6747 ALA C . 34739 1 228 . 1 . 1 20 20 ALA CA C 13 55.769 0.048 . 1 . . . . A 6747 ALA CA . 34739 1 229 . 1 . 1 20 20 ALA CB C 13 17.186 0.089 . 1 . . . . A 6747 ALA CB . 34739 1 230 . 1 . 1 20 20 ALA N N 15 121.164 0.023 . 1 . . . . A 6747 ALA N . 34739 1 231 . 1 . 1 21 21 GLY H H 1 7.777 0.006 . 1 . . . . A 6748 GLY H . 34739 1 232 . 1 . 1 21 21 GLY HA2 H 1 3.896 0.004 . 2 . . . . A 6748 GLY HA2 . 34739 1 233 . 1 . 1 21 21 GLY HA3 H 1 3.896 0.004 . 2 . . . . A 6748 GLY HA3 . 34739 1 234 . 1 . 1 21 21 GLY C C 13 176.611 0.000 . 1 . . . . A 6748 GLY C . 34739 1 235 . 1 . 1 21 21 GLY CA C 13 46.771 0.075 . 1 . . . . A 6748 GLY CA . 34739 1 236 . 1 . 1 21 21 GLY N N 15 102.407 0.025 . 1 . . . . A 6748 GLY N . 34739 1 237 . 1 . 1 22 22 VAL H H 1 7.412 0.003 . 1 . . . . A 6749 VAL H . 34739 1 238 . 1 . 1 22 22 VAL HA H 1 3.921 0.002 . 1 . . . . A 6749 VAL HA . 34739 1 239 . 1 . 1 22 22 VAL HB H 1 2.313 0.004 . 1 . . . . A 6749 VAL HB . 34739 1 240 . 1 . 1 22 22 VAL HG11 H 1 1.033 0.005 . 1 . . . . A 6749 VAL HG11 . 34739 1 241 . 1 . 1 22 22 VAL HG12 H 1 1.033 0.005 . 1 . . . . A 6749 VAL HG12 . 34739 1 242 . 1 . 1 22 22 VAL HG13 H 1 1.033 0.005 . 1 . . . . A 6749 VAL HG13 . 34739 1 243 . 1 . 1 22 22 VAL HG21 H 1 1.129 0.007 . 1 . . . . A 6749 VAL HG21 . 34739 1 244 . 1 . 1 22 22 VAL HG22 H 1 1.129 0.007 . 1 . . . . A 6749 VAL HG22 . 34739 1 245 . 1 . 1 22 22 VAL HG23 H 1 1.129 0.007 . 1 . . . . A 6749 VAL HG23 . 34739 1 246 . 1 . 1 22 22 VAL C C 13 176.495 0.000 . 1 . . . . A 6749 VAL C . 34739 1 247 . 1 . 1 22 22 VAL CA C 13 64.469 0.042 . 1 . . . . A 6749 VAL CA . 34739 1 248 . 1 . 1 22 22 VAL CB C 13 32.027 0.044 . 1 . . . . A 6749 VAL CB . 34739 1 249 . 1 . 1 22 22 VAL CG1 C 13 22.053 0.063 . 1 . . . . A 6749 VAL CG1 . 34739 1 250 . 1 . 1 22 22 VAL CG2 C 13 21.845 0.046 . 1 . . . . A 6749 VAL CG2 . 34739 1 251 . 1 . 1 22 22 VAL N N 15 119.562 0.024 . 1 . . . . A 6749 VAL N . 34739 1 252 . 1 . 1 23 23 LEU H H 1 7.563 0.005 . 1 . . . . A 6750 LEU H . 34739 1 253 . 1 . 1 23 23 LEU HA H 1 4.250 0.009 . 1 . . . . A 6750 LEU HA . 34739 1 254 . 1 . 1 23 23 LEU HB2 H 1 1.548 0.003 . 2 . . . . A 6750 LEU HB2 . 34739 1 255 . 1 . 1 23 23 LEU HB3 H 1 1.606 0.013 . 2 . . . . A 6750 LEU HB3 . 34739 1 256 . 1 . 1 23 23 LEU HG H 1 1.565 0.006 . 1 . . . . A 6750 LEU HG . 34739 1 257 . 1 . 1 23 23 LEU HD11 H 1 0.680 0.004 . 1 . . . . A 6750 LEU HD11 . 34739 1 258 . 1 . 1 23 23 LEU HD12 H 1 0.680 0.004 . 1 . . . . A 6750 LEU HD12 . 34739 1 259 . 1 . 1 23 23 LEU HD13 H 1 0.680 0.004 . 1 . . . . A 6750 LEU HD13 . 34739 1 260 . 1 . 1 23 23 LEU HD21 H 1 0.738 0.010 . 1 . . . . A 6750 LEU HD21 . 34739 1 261 . 1 . 1 23 23 LEU HD22 H 1 0.738 0.010 . 1 . . . . A 6750 LEU HD22 . 34739 1 262 . 1 . 1 23 23 LEU HD23 H 1 0.738 0.010 . 1 . . . . A 6750 LEU HD23 . 34739 1 263 . 1 . 1 23 23 LEU C C 13 175.830 0.000 . 1 . . . . A 6750 LEU C . 34739 1 264 . 1 . 1 23 23 LEU CA C 13 54.572 0.066 . 1 . . . . A 6750 LEU CA . 34739 1 265 . 1 . 1 23 23 LEU CB C 13 43.262 0.096 . 1 . . . . A 6750 LEU CB . 34739 1 266 . 1 . 1 23 23 LEU CG C 13 26.346 0.000 . 1 . . . . A 6750 LEU CG . 34739 1 267 . 1 . 1 23 23 LEU CD1 C 13 26.090 0.049 . 1 . . . . A 6750 LEU CD1 . 34739 1 268 . 1 . 1 23 23 LEU CD2 C 13 22.460 0.062 . 1 . . . . A 6750 LEU CD2 . 34739 1 269 . 1 . 1 23 23 LEU N N 15 116.682 0.017 . 1 . . . . A 6750 LEU N . 34739 1 270 . 1 . 1 24 24 TYR H H 1 7.619 0.004 . 1 . . . . A 6751 TYR H . 34739 1 271 . 1 . 1 24 24 TYR HA H 1 4.091 0.003 . 1 . . . . A 6751 TYR HA . 34739 1 272 . 1 . 1 24 24 TYR HB2 H 1 3.207 0.003 . 2 . . . . A 6751 TYR HB2 . 34739 1 273 . 1 . 1 24 24 TYR HB3 H 1 3.207 0.003 . 2 . . . . A 6751 TYR HB3 . 34739 1 274 . 1 . 1 24 24 TYR HD1 H 1 7.118 0.003 . 1 . . . . A 6751 TYR HD1 . 34739 1 275 . 1 . 1 24 24 TYR HD2 H 1 7.118 0.003 . 1 . . . . A 6751 TYR HD2 . 34739 1 276 . 1 . 1 24 24 TYR HE1 H 1 6.874 0.005 . 1 . . . . A 6751 TYR HE1 . 34739 1 277 . 1 . 1 24 24 TYR HE2 H 1 6.874 0.005 . 1 . . . . A 6751 TYR HE2 . 34739 1 278 . 1 . 1 24 24 TYR C C 13 175.008 0.000 . 1 . . . . A 6751 TYR C . 34739 1 279 . 1 . 1 24 24 TYR CA C 13 59.235 0.081 . 1 . . . . A 6751 TYR CA . 34739 1 280 . 1 . 1 24 24 TYR CB C 13 34.815 0.042 . 1 . . . . A 6751 TYR CB . 34739 1 281 . 1 . 1 24 24 TYR CD1 C 13 133.291 0.043 . 1 . . . . A 6751 TYR CD1 . 34739 1 282 . 1 . 1 24 24 TYR CD2 C 13 133.334 0.000 . 1 . . . . A 6751 TYR CD2 . 34739 1 283 . 1 . 1 24 24 TYR CE1 C 13 118.322 0.009 . 1 . . . . A 6751 TYR CE1 . 34739 1 284 . 1 . 1 24 24 TYR CE2 C 13 118.314 0.000 . 1 . . . . A 6751 TYR CE2 . 34739 1 285 . 1 . 1 24 24 TYR N N 15 117.055 0.019 . 1 . . . . A 6751 TYR N . 34739 1 286 . 1 . 1 25 25 LEU H H 1 8.173 0.003 . 1 . . . . A 6752 LEU H . 34739 1 287 . 1 . 1 25 25 LEU HA H 1 4.682 0.003 . 1 . . . . A 6752 LEU HA . 34739 1 288 . 1 . 1 25 25 LEU HB2 H 1 1.280 0.004 . 2 . . . . A 6752 LEU HB2 . 34739 1 289 . 1 . 1 25 25 LEU HB3 H 1 1.494 0.002 . 2 . . . . A 6752 LEU HB3 . 34739 1 290 . 1 . 1 25 25 LEU HG H 1 1.622 0.004 . 1 . . . . A 6752 LEU HG . 34739 1 291 . 1 . 1 25 25 LEU HD11 H 1 0.836 0.007 . 1 . . . . A 6752 LEU HD11 . 34739 1 292 . 1 . 1 25 25 LEU HD12 H 1 0.836 0.007 . 1 . . . . A 6752 LEU HD12 . 34739 1 293 . 1 . 1 25 25 LEU HD13 H 1 0.836 0.007 . 1 . . . . A 6752 LEU HD13 . 34739 1 294 . 1 . 1 25 25 LEU HD21 H 1 0.855 0.003 . 1 . . . . A 6752 LEU HD21 . 34739 1 295 . 1 . 1 25 25 LEU HD22 H 1 0.855 0.003 . 1 . . . . A 6752 LEU HD22 . 34739 1 296 . 1 . 1 25 25 LEU HD23 H 1 0.855 0.003 . 1 . . . . A 6752 LEU HD23 . 34739 1 297 . 1 . 1 25 25 LEU C C 13 176.540 0.000 . 1 . . . . A 6752 LEU C . 34739 1 298 . 1 . 1 25 25 LEU CA C 13 52.945 0.045 . 1 . . . . A 6752 LEU CA . 34739 1 299 . 1 . 1 25 25 LEU CB C 13 45.965 0.031 . 1 . . . . A 6752 LEU CB . 34739 1 300 . 1 . 1 25 25 LEU CG C 13 26.148 0.071 . 1 . . . . A 6752 LEU CG . 34739 1 301 . 1 . 1 25 25 LEU CD1 C 13 25.438 0.028 . 1 . . . . A 6752 LEU CD1 . 34739 1 302 . 1 . 1 25 25 LEU CD2 C 13 23.792 0.088 . 1 . . . . A 6752 LEU CD2 . 34739 1 303 . 1 . 1 25 25 LEU N N 15 118.985 0.030 . 1 . . . . A 6752 LEU N . 34739 1 304 . 1 . 1 26 26 GLU H H 1 8.317 0.002 . 1 . . . . A 6753 GLU H . 34739 1 305 . 1 . 1 26 26 GLU HA H 1 4.519 0.003 . 1 . . . . A 6753 GLU HA . 34739 1 306 . 1 . 1 26 26 GLU HB2 H 1 1.813 0.006 . 2 . . . . A 6753 GLU HB2 . 34739 1 307 . 1 . 1 26 26 GLU HB3 H 1 2.146 0.004 . 2 . . . . A 6753 GLU HB3 . 34739 1 308 . 1 . 1 26 26 GLU HG2 H 1 2.364 0.003 . 2 . . . . A 6753 GLU HG2 . 34739 1 309 . 1 . 1 26 26 GLU HG3 H 1 2.364 0.003 . 2 . . . . A 6753 GLU HG3 . 34739 1 310 . 1 . 1 26 26 GLU CA C 13 54.605 0.147 . 1 . . . . A 6753 GLU CA . 34739 1 311 . 1 . 1 26 26 GLU CB C 13 29.220 0.063 . 1 . . . . A 6753 GLU CB . 34739 1 312 . 1 . 1 26 26 GLU CG C 13 36.313 0.020 . 1 . . . . A 6753 GLU CG . 34739 1 313 . 1 . 1 26 26 GLU N N 15 122.432 0.059 . 1 . . . . A 6753 GLU N . 34739 1 314 . 1 . 1 27 27 PRO HA H 1 3.960 0.003 . 1 . . . . A 6754 PRO HA . 34739 1 315 . 1 . 1 27 27 PRO HB2 H 1 2.040 0.005 . 2 . . . . A 6754 PRO HB2 . 34739 1 316 . 1 . 1 27 27 PRO HB3 H 1 2.185 0.003 . 2 . . . . A 6754 PRO HB3 . 34739 1 317 . 1 . 1 27 27 PRO HG2 H 1 1.961 0.005 . 2 . . . . A 6754 PRO HG2 . 34739 1 318 . 1 . 1 27 27 PRO HG3 H 1 2.183 0.001 . 2 . . . . A 6754 PRO HG3 . 34739 1 319 . 1 . 1 27 27 PRO HD2 H 1 3.850 0.003 . 2 . . . . A 6754 PRO HD2 . 34739 1 320 . 1 . 1 27 27 PRO HD3 H 1 3.891 0.006 . 2 . . . . A 6754 PRO HD3 . 34739 1 321 . 1 . 1 27 27 PRO C C 13 177.635 0.000 . 1 . . . . A 6754 PRO C . 34739 1 322 . 1 . 1 27 27 PRO CA C 13 65.690 0.162 . 1 . . . . A 6754 PRO CA . 34739 1 323 . 1 . 1 27 27 PRO CB C 13 31.653 0.041 . 1 . . . . A 6754 PRO CB . 34739 1 324 . 1 . 1 27 27 PRO CG C 13 27.808 0.085 . 1 . . . . A 6754 PRO CG . 34739 1 325 . 1 . 1 27 27 PRO CD C 13 50.476 0.055 . 1 . . . . A 6754 PRO CD . 34739 1 326 . 1 . 1 28 28 ASP H H 1 8.410 0.004 . 1 . . . . A 6755 ASP H . 34739 1 327 . 1 . 1 28 28 ASP HA H 1 4.465 0.005 . 1 . . . . A 6755 ASP HA . 34739 1 328 . 1 . 1 28 28 ASP HB2 H 1 2.672 0.003 . 2 . . . . A 6755 ASP HB2 . 34739 1 329 . 1 . 1 28 28 ASP HB3 H 1 2.730 0.009 . 2 . . . . A 6755 ASP HB3 . 34739 1 330 . 1 . 1 28 28 ASP C C 13 176.728 0.000 . 1 . . . . A 6755 ASP C . 34739 1 331 . 1 . 1 28 28 ASP CA C 13 55.136 0.030 . 1 . . . . A 6755 ASP CA . 34739 1 332 . 1 . 1 28 28 ASP CB C 13 39.625 0.074 . 1 . . . . A 6755 ASP CB . 34739 1 333 . 1 . 1 28 28 ASP N N 15 113.689 0.019 . 1 . . . . A 6755 ASP N . 34739 1 334 . 1 . 1 29 29 ARG H H 1 7.896 0.002 . 1 . . . . A 6756 ARG H . 34739 1 335 . 1 . 1 29 29 ARG HA H 1 4.374 0.005 . 1 . . . . A 6756 ARG HA . 34739 1 336 . 1 . 1 29 29 ARG HB2 H 1 1.823 0.005 . 2 . . . . A 6756 ARG HB2 . 34739 1 337 . 1 . 1 29 29 ARG HB3 H 1 2.079 0.002 . 2 . . . . A 6756 ARG HB3 . 34739 1 338 . 1 . 1 29 29 ARG HG2 H 1 1.585 0.006 . 2 . . . . A 6756 ARG HG2 . 34739 1 339 . 1 . 1 29 29 ARG HG3 H 1 1.712 0.008 . 2 . . . . A 6756 ARG HG3 . 34739 1 340 . 1 . 1 29 29 ARG HD2 H 1 3.198 0.003 . 2 . . . . A 6756 ARG HD2 . 34739 1 341 . 1 . 1 29 29 ARG HD3 H 1 3.198 0.003 . 2 . . . . A 6756 ARG HD3 . 34739 1 342 . 1 . 1 29 29 ARG HE H 1 7.274 0.003 . 1 . . . . A 6756 ARG HE . 34739 1 343 . 1 . 1 29 29 ARG C C 13 175.640 0.000 . 1 . . . . A 6756 ARG C . 34739 1 344 . 1 . 1 29 29 ARG CA C 13 55.038 0.070 . 1 . . . . A 6756 ARG CA . 34739 1 345 . 1 . 1 29 29 ARG CB C 13 30.445 0.069 . 1 . . . . A 6756 ARG CB . 34739 1 346 . 1 . 1 29 29 ARG CG C 13 27.035 0.040 . 1 . . . . A 6756 ARG CG . 34739 1 347 . 1 . 1 29 29 ARG CD C 13 43.021 0.060 . 1 . . . . A 6756 ARG CD . 34739 1 348 . 1 . 1 29 29 ARG N N 15 117.229 0.013 . 1 . . . . A 6756 ARG N . 34739 1 349 . 1 . 1 29 29 ARG NE N 15 84.911 0.080 . 1 . . . . A 6756 ARG NE . 34739 1 350 . 1 . 1 30 30 LEU H H 1 7.316 0.004 . 1 . . . . A 6757 LEU H . 34739 1 351 . 1 . 1 30 30 LEU HA H 1 4.173 0.006 . 1 . . . . A 6757 LEU HA . 34739 1 352 . 1 . 1 30 30 LEU HB2 H 1 1.387 0.007 . 2 . . . . A 6757 LEU HB2 . 34739 1 353 . 1 . 1 30 30 LEU HB3 H 1 1.729 0.003 . 2 . . . . A 6757 LEU HB3 . 34739 1 354 . 1 . 1 30 30 LEU HG H 1 1.486 0.003 . 1 . . . . A 6757 LEU HG . 34739 1 355 . 1 . 1 30 30 LEU HD11 H 1 0.749 0.005 . 1 . . . . A 6757 LEU HD11 . 34739 1 356 . 1 . 1 30 30 LEU HD12 H 1 0.749 0.005 . 1 . . . . A 6757 LEU HD12 . 34739 1 357 . 1 . 1 30 30 LEU HD13 H 1 0.749 0.005 . 1 . . . . A 6757 LEU HD13 . 34739 1 358 . 1 . 1 30 30 LEU HD21 H 1 0.728 0.005 . 1 . . . . A 6757 LEU HD21 . 34739 1 359 . 1 . 1 30 30 LEU HD22 H 1 0.728 0.005 . 1 . . . . A 6757 LEU HD22 . 34739 1 360 . 1 . 1 30 30 LEU HD23 H 1 0.728 0.005 . 1 . . . . A 6757 LEU HD23 . 34739 1 361 . 1 . 1 30 30 LEU C C 13 174.667 0.000 . 1 . . . . A 6757 LEU C . 34739 1 362 . 1 . 1 30 30 LEU CA C 13 54.724 0.048 . 1 . . . . A 6757 LEU CA . 34739 1 363 . 1 . 1 30 30 LEU CB C 13 42.881 0.056 . 1 . . . . A 6757 LEU CB . 34739 1 364 . 1 . 1 30 30 LEU CG C 13 27.339 0.047 . 1 . . . . A 6757 LEU CG . 34739 1 365 . 1 . 1 30 30 LEU CD1 C 13 25.927 0.070 . 1 . . . . A 6757 LEU CD1 . 34739 1 366 . 1 . 1 30 30 LEU CD2 C 13 25.070 0.059 . 1 . . . . A 6757 LEU CD2 . 34739 1 367 . 1 . 1 30 30 LEU N N 15 122.030 0.025 . 1 . . . . A 6757 LEU N . 34739 1 368 . 1 . 1 31 31 ASP H H 1 8.190 0.005 . 1 . . . . A 6758 ASP H . 34739 1 369 . 1 . 1 31 31 ASP HA H 1 4.961 0.003 . 1 . . . . A 6758 ASP HA . 34739 1 370 . 1 . 1 31 31 ASP HB2 H 1 2.552 0.011 . 2 . . . . A 6758 ASP HB2 . 34739 1 371 . 1 . 1 31 31 ASP HB3 H 1 2.961 0.003 . 2 . . . . A 6758 ASP HB3 . 34739 1 372 . 1 . 1 31 31 ASP CA C 13 50.333 0.020 . 1 . . . . A 6758 ASP CA . 34739 1 373 . 1 . 1 31 31 ASP CB C 13 41.495 0.036 . 1 . . . . A 6758 ASP CB . 34739 1 374 . 1 . 1 31 31 ASP N N 15 127.866 0.025 . 1 . . . . A 6758 ASP N . 34739 1 375 . 1 . 1 32 32 PRO HA H 1 4.070 0.006 . 1 . . . . A 6759 PRO HA . 34739 1 376 . 1 . 1 32 32 PRO HB2 H 1 2.014 0.007 . 2 . . . . A 6759 PRO HB2 . 34739 1 377 . 1 . 1 32 32 PRO HB3 H 1 2.077 0.005 . 2 . . . . A 6759 PRO HB3 . 34739 1 378 . 1 . 1 32 32 PRO HG2 H 1 1.980 0.005 . 2 . . . . A 6759 PRO HG2 . 34739 1 379 . 1 . 1 32 32 PRO HG3 H 1 1.980 0.005 . 2 . . . . A 6759 PRO HG3 . 34739 1 380 . 1 . 1 32 32 PRO HD2 H 1 3.951 0.007 . 2 . . . . A 6759 PRO HD2 . 34739 1 381 . 1 . 1 32 32 PRO HD3 H 1 4.122 0.003 . 2 . . . . A 6759 PRO HD3 . 34739 1 382 . 1 . 1 32 32 PRO C C 13 175.562 0.000 . 1 . . . . A 6759 PRO C . 34739 1 383 . 1 . 1 32 32 PRO CA C 13 63.413 0.091 . 1 . . . . A 6759 PRO CA . 34739 1 384 . 1 . 1 32 32 PRO CB C 13 32.565 0.107 . 1 . . . . A 6759 PRO CB . 34739 1 385 . 1 . 1 32 32 PRO CG C 13 27.172 0.040 . 1 . . . . A 6759 PRO CG . 34739 1 386 . 1 . 1 32 32 PRO CD C 13 50.694 0.067 . 1 . . . . A 6759 PRO CD . 34739 1 387 . 1 . 1 33 33 GLU H H 1 8.146 0.003 . 1 . . . . A 6760 GLU H . 34739 1 388 . 1 . 1 33 33 GLU HA H 1 4.351 0.002 . 1 . . . . A 6760 GLU HA . 34739 1 389 . 1 . 1 33 33 GLU HB2 H 1 1.864 0.002 . 2 . . . . A 6760 GLU HB2 . 34739 1 390 . 1 . 1 33 33 GLU HB3 H 1 2.217 0.005 . 2 . . . . A 6760 GLU HB3 . 34739 1 391 . 1 . 1 33 33 GLU HG2 H 1 2.072 0.007 . 2 . . . . A 6760 GLU HG2 . 34739 1 392 . 1 . 1 33 33 GLU HG3 H 1 2.314 0.005 . 2 . . . . A 6760 GLU HG3 . 34739 1 393 . 1 . 1 33 33 GLU C C 13 177.386 0.000 . 1 . . . . A 6760 GLU C . 34739 1 394 . 1 . 1 33 33 GLU CA C 13 55.390 0.009 . 1 . . . . A 6760 GLU CA . 34739 1 395 . 1 . 1 33 33 GLU CB C 13 29.264 0.051 . 1 . . . . A 6760 GLU CB . 34739 1 396 . 1 . 1 33 33 GLU CG C 13 36.042 0.052 . 1 . . . . A 6760 GLU CG . 34739 1 397 . 1 . 1 33 33 GLU N N 15 115.146 0.011 . 1 . . . . A 6760 GLU N . 34739 1 398 . 1 . 1 34 34 GLU H H 1 7.411 0.004 . 1 . . . . A 6761 GLU H . 34739 1 399 . 1 . 1 34 34 GLU HA H 1 4.368 0.003 . 1 . . . . A 6761 GLU HA . 34739 1 400 . 1 . 1 34 34 GLU HB2 H 1 1.937 0.007 . 2 . . . . A 6761 GLU HB2 . 34739 1 401 . 1 . 1 34 34 GLU HB3 H 1 1.937 0.007 . 2 . . . . A 6761 GLU HB3 . 34739 1 402 . 1 . 1 34 34 GLU HG2 H 1 2.262 0.003 . 2 . . . . A 6761 GLU HG2 . 34739 1 403 . 1 . 1 34 34 GLU HG3 H 1 2.478 0.003 . 2 . . . . A 6761 GLU HG3 . 34739 1 404 . 1 . 1 34 34 GLU C C 13 174.546 0.000 . 1 . . . . A 6761 GLU C . 34739 1 405 . 1 . 1 34 34 GLU CA C 13 55.199 0.072 . 1 . . . . A 6761 GLU CA . 34739 1 406 . 1 . 1 34 34 GLU CB C 13 30.544 0.106 . 1 . . . . A 6761 GLU CB . 34739 1 407 . 1 . 1 34 34 GLU CG C 13 36.111 0.027 . 1 . . . . A 6761 GLU CG . 34739 1 408 . 1 . 1 34 34 GLU N N 15 121.440 0.054 . 1 . . . . A 6761 GLU N . 34739 1 409 . 1 . 1 35 35 THR H H 1 8.489 0.003 . 1 . . . . A 6762 THR H . 34739 1 410 . 1 . 1 35 35 THR HA H 1 4.565 0.006 . 1 . . . . A 6762 THR HA . 34739 1 411 . 1 . 1 35 35 THR HB H 1 4.857 0.007 . 1 . . . . A 6762 THR HB . 34739 1 412 . 1 . 1 35 35 THR HG21 H 1 1.308 0.005 . 1 . . . . A 6762 THR HG21 . 34739 1 413 . 1 . 1 35 35 THR HG22 H 1 1.308 0.005 . 1 . . . . A 6762 THR HG22 . 34739 1 414 . 1 . 1 35 35 THR HG23 H 1 1.308 0.005 . 1 . . . . A 6762 THR HG23 . 34739 1 415 . 1 . 1 35 35 THR C C 13 176.564 0.000 . 1 . . . . A 6762 THR C . 34739 1 416 . 1 . 1 35 35 THR CA C 13 60.540 0.119 . 1 . . . . A 6762 THR CA . 34739 1 417 . 1 . 1 35 35 THR CB C 13 70.555 0.088 . 1 . . . . A 6762 THR CB . 34739 1 418 . 1 . 1 35 35 THR CG2 C 13 22.024 0.082 . 1 . . . . A 6762 THR CG2 . 34739 1 419 . 1 . 1 35 35 THR N N 15 107.759 0.019 . 1 . . . . A 6762 THR N . 34739 1 420 . 1 . 1 36 36 PHE H H 1 8.103 0.003 . 1 . . . . A 6763 PHE H . 34739 1 421 . 1 . 1 36 36 PHE HA H 1 4.008 0.005 . 1 . . . . A 6763 PHE HA . 34739 1 422 . 1 . 1 36 36 PHE HB2 H 1 2.957 0.008 . 2 . . . . A 6763 PHE HB2 . 34739 1 423 . 1 . 1 36 36 PHE HB3 H 1 2.957 0.008 . 2 . . . . A 6763 PHE HB3 . 34739 1 424 . 1 . 1 36 36 PHE HD1 H 1 7.031 0.003 . 1 . . . . A 6763 PHE HD1 . 34739 1 425 . 1 . 1 36 36 PHE HD2 H 1 7.031 0.003 . 1 . . . . A 6763 PHE HD2 . 34739 1 426 . 1 . 1 36 36 PHE HE1 H 1 7.301 0.008 . 1 . . . . A 6763 PHE HE1 . 34739 1 427 . 1 . 1 36 36 PHE HE2 H 1 7.301 0.008 . 1 . . . . A 6763 PHE HE2 . 34739 1 428 . 1 . 1 36 36 PHE HZ H 1 6.675 0.003 . 1 . . . . A 6763 PHE HZ . 34739 1 429 . 1 . 1 36 36 PHE C C 13 177.923 0.000 . 1 . . . . A 6763 PHE C . 34739 1 430 . 1 . 1 36 36 PHE CA C 13 62.600 0.088 . 1 . . . . A 6763 PHE CA . 34739 1 431 . 1 . 1 36 36 PHE CB C 13 38.036 0.020 . 1 . . . . A 6763 PHE CB . 34739 1 432 . 1 . 1 36 36 PHE CD1 C 13 130.975 0.095 . 1 . . . . A 6763 PHE CD1 . 34739 1 433 . 1 . 1 36 36 PHE CD2 C 13 130.950 0.000 . 1 . . . . A 6763 PHE CD2 . 34739 1 434 . 1 . 1 36 36 PHE CE1 C 13 131.886 0.068 . 1 . . . . A 6763 PHE CE1 . 34739 1 435 . 1 . 1 36 36 PHE CE2 C 13 131.799 0.000 . 1 . . . . A 6763 PHE CE2 . 34739 1 436 . 1 . 1 36 36 PHE CZ C 13 128.413 0.056 . 1 . . . . A 6763 PHE CZ . 34739 1 437 . 1 . 1 36 36 PHE N N 15 117.601 0.081 . 1 . . . . A 6763 PHE N . 34739 1 438 . 1 . 1 37 37 LEU H H 1 8.110 0.006 . 1 . . . . A 6764 LEU H . 34739 1 439 . 1 . 1 37 37 LEU HA H 1 4.152 0.009 . 1 . . . . A 6764 LEU HA . 34739 1 440 . 1 . 1 37 37 LEU HB2 H 1 1.642 0.009 . 2 . . . . A 6764 LEU HB2 . 34739 1 441 . 1 . 1 37 37 LEU HB3 H 1 1.706 0.000 . 2 . . . . A 6764 LEU HB3 . 34739 1 442 . 1 . 1 37 37 LEU HG H 1 1.676 0.004 . 1 . . . . A 6764 LEU HG . 34739 1 443 . 1 . 1 37 37 LEU HD11 H 1 0.986 0.004 . 1 . . . . A 6764 LEU HD11 . 34739 1 444 . 1 . 1 37 37 LEU HD12 H 1 0.986 0.004 . 1 . . . . A 6764 LEU HD12 . 34739 1 445 . 1 . 1 37 37 LEU HD13 H 1 0.986 0.004 . 1 . . . . A 6764 LEU HD13 . 34739 1 446 . 1 . 1 37 37 LEU HD21 H 1 0.938 0.009 . 1 . . . . A 6764 LEU HD21 . 34739 1 447 . 1 . 1 37 37 LEU HD22 H 1 0.938 0.009 . 1 . . . . A 6764 LEU HD22 . 34739 1 448 . 1 . 1 37 37 LEU HD23 H 1 0.938 0.009 . 1 . . . . A 6764 LEU HD23 . 34739 1 449 . 1 . 1 37 37 LEU C C 13 180.891 0.000 . 1 . . . . A 6764 LEU C . 34739 1 450 . 1 . 1 37 37 LEU CA C 13 58.444 0.018 . 1 . . . . A 6764 LEU CA . 34739 1 451 . 1 . 1 37 37 LEU CB C 13 41.936 0.038 . 1 . . . . A 6764 LEU CB . 34739 1 452 . 1 . 1 37 37 LEU CG C 13 27.282 0.020 . 1 . . . . A 6764 LEU CG . 34739 1 453 . 1 . 1 37 37 LEU CD1 C 13 24.617 0.049 . 1 . . . . A 6764 LEU CD1 . 34739 1 454 . 1 . 1 37 37 LEU CD2 C 13 24.104 0.044 . 1 . . . . A 6764 LEU CD2 . 34739 1 455 . 1 . 1 37 37 LEU N N 15 117.111 0.025 . 1 . . . . A 6764 LEU N . 34739 1 456 . 1 . 1 38 38 THR H H 1 8.147 0.001 . 1 . . . . A 6765 THR H . 34739 1 457 . 1 . 1 38 38 THR HA H 1 3.866 0.002 . 1 . . . . A 6765 THR HA . 34739 1 458 . 1 . 1 38 38 THR HB H 1 4.340 0.003 . 1 . . . . A 6765 THR HB . 34739 1 459 . 1 . 1 38 38 THR HG21 H 1 1.200 0.002 . 1 . . . . A 6765 THR HG21 . 34739 1 460 . 1 . 1 38 38 THR HG22 H 1 1.200 0.002 . 1 . . . . A 6765 THR HG22 . 34739 1 461 . 1 . 1 38 38 THR HG23 H 1 1.200 0.002 . 1 . . . . A 6765 THR HG23 . 34739 1 462 . 1 . 1 38 38 THR C C 13 176.478 0.000 . 1 . . . . A 6765 THR C . 34739 1 463 . 1 . 1 38 38 THR CA C 13 66.405 0.050 . 1 . . . . A 6765 THR CA . 34739 1 464 . 1 . 1 38 38 THR CB C 13 68.244 0.064 . 1 . . . . A 6765 THR CB . 34739 1 465 . 1 . 1 38 38 THR CG2 C 13 22.400 0.026 . 1 . . . . A 6765 THR CG2 . 34739 1 466 . 1 . 1 38 38 THR N N 15 120.415 0.021 . 1 . . . . A 6765 THR N . 34739 1 467 . 1 . 1 39 39 LEU H H 1 8.119 0.003 . 1 . . . . A 6766 LEU H . 34739 1 468 . 1 . 1 39 39 LEU HA H 1 4.057 0.008 . 1 . . . . A 6766 LEU HA . 34739 1 469 . 1 . 1 39 39 LEU HB2 H 1 1.372 0.003 . 2 . . . . A 6766 LEU HB2 . 34739 1 470 . 1 . 1 39 39 LEU HB3 H 1 1.890 0.006 . 2 . . . . A 6766 LEU HB3 . 34739 1 471 . 1 . 1 39 39 LEU HG H 1 1.597 0.007 . 1 . . . . A 6766 LEU HG . 34739 1 472 . 1 . 1 39 39 LEU HD11 H 1 0.477 0.008 . 1 . . . . A 6766 LEU HD11 . 34739 1 473 . 1 . 1 39 39 LEU HD12 H 1 0.477 0.008 . 1 . . . . A 6766 LEU HD12 . 34739 1 474 . 1 . 1 39 39 LEU HD13 H 1 0.477 0.008 . 1 . . . . A 6766 LEU HD13 . 34739 1 475 . 1 . 1 39 39 LEU HD21 H 1 0.828 0.004 . 1 . . . . A 6766 LEU HD21 . 34739 1 476 . 1 . 1 39 39 LEU HD22 H 1 0.828 0.004 . 1 . . . . A 6766 LEU HD22 . 34739 1 477 . 1 . 1 39 39 LEU HD23 H 1 0.828 0.004 . 1 . . . . A 6766 LEU HD23 . 34739 1 478 . 1 . 1 39 39 LEU C C 13 175.983 0.000 . 1 . . . . A 6766 LEU C . 34739 1 479 . 1 . 1 39 39 LEU CA C 13 56.317 0.075 . 1 . . . . A 6766 LEU CA . 34739 1 480 . 1 . 1 39 39 LEU CB C 13 42.911 0.043 . 1 . . . . A 6766 LEU CB . 34739 1 481 . 1 . 1 39 39 LEU CG C 13 26.388 0.067 . 1 . . . . A 6766 LEU CG . 34739 1 482 . 1 . 1 39 39 LEU CD1 C 13 26.332 0.050 . 1 . . . . A 6766 LEU CD1 . 34739 1 483 . 1 . 1 39 39 LEU CD2 C 13 22.968 0.058 . 1 . . . . A 6766 LEU CD2 . 34739 1 484 . 1 . 1 39 39 LEU N N 15 120.852 0.027 . 1 . . . . A 6766 LEU N . 34739 1 485 . 1 . 1 40 40 GLY H H 1 7.554 0.004 . 1 . . . . A 6767 GLY H . 34739 1 486 . 1 . 1 40 40 GLY HA2 H 1 3.672 0.010 . 2 . . . . A 6767 GLY HA2 . 34739 1 487 . 1 . 1 40 40 GLY HA3 H 1 4.270 0.007 . 2 . . . . A 6767 GLY HA3 . 34739 1 488 . 1 . 1 40 40 GLY C C 13 174.740 0.000 . 1 . . . . A 6767 GLY C . 34739 1 489 . 1 . 1 40 40 GLY CA C 13 44.975 0.023 . 1 . . . . A 6767 GLY CA . 34739 1 490 . 1 . 1 40 40 GLY N N 15 103.648 0.017 . 1 . . . . A 6767 GLY N . 34739 1 491 . 1 . 1 41 41 VAL H H 1 8.112 0.002 . 1 . . . . A 6768 VAL H . 34739 1 492 . 1 . 1 41 41 VAL HA H 1 3.621 0.007 . 1 . . . . A 6768 VAL HA . 34739 1 493 . 1 . 1 41 41 VAL HB H 1 2.021 0.006 . 1 . . . . A 6768 VAL HB . 34739 1 494 . 1 . 1 41 41 VAL HG11 H 1 0.609 0.004 . 1 . . . . A 6768 VAL HG11 . 34739 1 495 . 1 . 1 41 41 VAL HG12 H 1 0.609 0.004 . 1 . . . . A 6768 VAL HG12 . 34739 1 496 . 1 . 1 41 41 VAL HG13 H 1 0.609 0.004 . 1 . . . . A 6768 VAL HG13 . 34739 1 497 . 1 . 1 41 41 VAL HG21 H 1 0.862 0.004 . 1 . . . . A 6768 VAL HG21 . 34739 1 498 . 1 . 1 41 41 VAL HG22 H 1 0.862 0.004 . 1 . . . . A 6768 VAL HG22 . 34739 1 499 . 1 . 1 41 41 VAL HG23 H 1 0.862 0.004 . 1 . . . . A 6768 VAL HG23 . 34739 1 500 . 1 . 1 41 41 VAL C C 13 173.815 0.000 . 1 . . . . A 6768 VAL C . 34739 1 501 . 1 . 1 41 41 VAL CA C 13 63.609 0.038 . 1 . . . . A 6768 VAL CA . 34739 1 502 . 1 . 1 41 41 VAL CB C 13 30.610 0.031 . 1 . . . . A 6768 VAL CB . 34739 1 503 . 1 . 1 41 41 VAL CG1 C 13 21.213 0.040 . 1 . . . . A 6768 VAL CG1 . 34739 1 504 . 1 . 1 41 41 VAL CG2 C 13 23.266 0.120 . 1 . . . . A 6768 VAL CG2 . 34739 1 505 . 1 . 1 41 41 VAL N N 15 121.128 0.053 . 1 . . . . A 6768 VAL N . 34739 1 506 . 1 . 1 42 42 ASP H H 1 7.102 0.005 . 1 . . . . A 6769 ASP H . 34739 1 507 . 1 . 1 42 42 ASP HA H 1 4.731 0.004 . 1 . . . . A 6769 ASP HA . 34739 1 508 . 1 . 1 42 42 ASP HB2 H 1 2.716 0.009 . 2 . . . . A 6769 ASP HB2 . 34739 1 509 . 1 . 1 42 42 ASP HB3 H 1 3.233 0.007 . 2 . . . . A 6769 ASP HB3 . 34739 1 510 . 1 . 1 42 42 ASP C C 13 176.939 0.000 . 1 . . . . A 6769 ASP C . 34739 1 511 . 1 . 1 42 42 ASP CA C 13 52.409 0.041 . 1 . . . . A 6769 ASP CA . 34739 1 512 . 1 . 1 42 42 ASP CB C 13 41.461 0.042 . 1 . . . . A 6769 ASP CB . 34739 1 513 . 1 . 1 42 42 ASP N N 15 128.480 0.024 . 1 . . . . A 6769 ASP N . 34739 1 514 . 1 . 1 43 43 SER H H 1 8.817 0.003 . 1 . . . . A 6770 SER H . 34739 1 515 . 1 . 1 43 43 SER HA H 1 4.287 0.006 . 1 . . . . A 6770 SER HA . 34739 1 516 . 1 . 1 43 43 SER HB2 H 1 4.159 0.007 . 2 . . . . A 6770 SER HB2 . 34739 1 517 . 1 . 1 43 43 SER HB3 H 1 4.212 0.003 . 2 . . . . A 6770 SER HB3 . 34739 1 518 . 1 . 1 43 43 SER C C 13 175.360 0.000 . 1 . . . . A 6770 SER C . 34739 1 519 . 1 . 1 43 43 SER CA C 13 60.413 0.070 . 1 . . . . A 6770 SER CA . 34739 1 520 . 1 . 1 43 43 SER CB C 13 65.927 0.089 . 1 . . . . A 6770 SER CB . 34739 1 521 . 1 . 1 43 43 SER N N 15 113.155 0.021 . 1 . . . . A 6770 SER N . 34739 1 522 . 1 . 1 44 44 ILE H H 1 7.611 0.003 . 1 . . . . A 6771 ILE H . 34739 1 523 . 1 . 1 44 44 ILE HA H 1 3.877 0.005 . 1 . . . . A 6771 ILE HA . 34739 1 524 . 1 . 1 44 44 ILE HB H 1 2.122 0.003 . 1 . . . . A 6771 ILE HB . 34739 1 525 . 1 . 1 44 44 ILE HG12 H 1 1.220 0.004 . 2 . . . . A 6771 ILE HG12 . 34739 1 526 . 1 . 1 44 44 ILE HG13 H 1 1.627 0.002 . 2 . . . . A 6771 ILE HG13 . 34739 1 527 . 1 . 1 44 44 ILE HG21 H 1 0.957 0.004 . 1 . . . . A 6771 ILE HG21 . 34739 1 528 . 1 . 1 44 44 ILE HG22 H 1 0.957 0.004 . 1 . . . . A 6771 ILE HG22 . 34739 1 529 . 1 . 1 44 44 ILE HG23 H 1 0.957 0.004 . 1 . . . . A 6771 ILE HG23 . 34739 1 530 . 1 . 1 44 44 ILE HD11 H 1 0.905 0.006 . 1 . . . . A 6771 ILE HD11 . 34739 1 531 . 1 . 1 44 44 ILE HD12 H 1 0.905 0.006 . 1 . . . . A 6771 ILE HD12 . 34739 1 532 . 1 . 1 44 44 ILE HD13 H 1 0.905 0.006 . 1 . . . . A 6771 ILE HD13 . 34739 1 533 . 1 . 1 44 44 ILE C C 13 178.903 0.000 . 1 . . . . A 6771 ILE C . 34739 1 534 . 1 . 1 44 44 ILE CA C 13 64.301 0.025 . 1 . . . . A 6771 ILE CA . 34739 1 535 . 1 . 1 44 44 ILE CB C 13 37.696 0.034 . 1 . . . . A 6771 ILE CB . 34739 1 536 . 1 . 1 44 44 ILE CG1 C 13 28.636 0.058 . 1 . . . . A 6771 ILE CG1 . 34739 1 537 . 1 . 1 44 44 ILE CG2 C 13 17.380 0.048 . 1 . . . . A 6771 ILE CG2 . 34739 1 538 . 1 . 1 44 44 ILE CD1 C 13 12.482 0.056 . 1 . . . . A 6771 ILE CD1 . 34739 1 539 . 1 . 1 44 44 ILE N N 15 123.258 0.015 . 1 . . . . A 6771 ILE N . 34739 1 540 . 1 . 1 45 45 LEU H H 1 8.875 0.006 . 1 . . . . A 6772 LEU H . 34739 1 541 . 1 . 1 45 45 LEU HA H 1 4.144 0.004 . 1 . . . . A 6772 LEU HA . 34739 1 542 . 1 . 1 45 45 LEU HB2 H 1 1.290 0.004 . 2 . . . . A 6772 LEU HB2 . 34739 1 543 . 1 . 1 45 45 LEU HB3 H 1 1.730 0.004 . 2 . . . . A 6772 LEU HB3 . 34739 1 544 . 1 . 1 45 45 LEU HG H 1 1.934 0.004 . 1 . . . . A 6772 LEU HG . 34739 1 545 . 1 . 1 45 45 LEU HD11 H 1 1.009 0.004 . 1 . . . . A 6772 LEU HD11 . 34739 1 546 . 1 . 1 45 45 LEU HD12 H 1 1.009 0.004 . 1 . . . . A 6772 LEU HD12 . 34739 1 547 . 1 . 1 45 45 LEU HD13 H 1 1.009 0.004 . 1 . . . . A 6772 LEU HD13 . 34739 1 548 . 1 . 1 45 45 LEU HD21 H 1 0.919 0.004 . 1 . . . . A 6772 LEU HD21 . 34739 1 549 . 1 . 1 45 45 LEU HD22 H 1 0.919 0.004 . 1 . . . . A 6772 LEU HD22 . 34739 1 550 . 1 . 1 45 45 LEU HD23 H 1 0.919 0.004 . 1 . . . . A 6772 LEU HD23 . 34739 1 551 . 1 . 1 45 45 LEU C C 13 179.801 0.000 . 1 . . . . A 6772 LEU C . 34739 1 552 . 1 . 1 45 45 LEU CA C 13 57.506 0.048 . 1 . . . . A 6772 LEU CA . 34739 1 553 . 1 . 1 45 45 LEU CB C 13 42.439 0.036 . 1 . . . . A 6772 LEU CB . 34739 1 554 . 1 . 1 45 45 LEU CG C 13 27.278 0.041 . 1 . . . . A 6772 LEU CG . 34739 1 555 . 1 . 1 45 45 LEU CD1 C 13 25.908 0.061 . 1 . . . . A 6772 LEU CD1 . 34739 1 556 . 1 . 1 45 45 LEU CD2 C 13 23.235 0.080 . 1 . . . . A 6772 LEU CD2 . 34739 1 557 . 1 . 1 45 45 LEU N N 15 122.424 0.034 . 1 . . . . A 6772 LEU N . 34739 1 558 . 1 . 1 46 46 GLY H H 1 8.731 0.007 . 1 . . . . A 6773 GLY H . 34739 1 559 . 1 . 1 46 46 GLY HA2 H 1 3.359 0.006 . 2 . . . . A 6773 GLY HA2 . 34739 1 560 . 1 . 1 46 46 GLY HA3 H 1 3.700 0.002 . 2 . . . . A 6773 GLY HA3 . 34739 1 561 . 1 . 1 46 46 GLY C C 13 175.285 0.000 . 1 . . . . A 6773 GLY C . 34739 1 562 . 1 . 1 46 46 GLY CA C 13 47.766 0.028 . 1 . . . . A 6773 GLY CA . 34739 1 563 . 1 . 1 46 46 GLY N N 15 107.343 0.024 . 1 . . . . A 6773 GLY N . 34739 1 564 . 1 . 1 47 47 VAL H H 1 7.326 0.006 . 1 . . . . A 6774 VAL H . 34739 1 565 . 1 . 1 47 47 VAL HA H 1 3.643 0.006 . 1 . . . . A 6774 VAL HA . 34739 1 566 . 1 . 1 47 47 VAL HB H 1 2.262 0.005 . 1 . . . . A 6774 VAL HB . 34739 1 567 . 1 . 1 47 47 VAL HG11 H 1 1.005 0.004 . 1 . . . . A 6774 VAL HG11 . 34739 1 568 . 1 . 1 47 47 VAL HG12 H 1 1.005 0.004 . 1 . . . . A 6774 VAL HG12 . 34739 1 569 . 1 . 1 47 47 VAL HG13 H 1 1.005 0.004 . 1 . . . . A 6774 VAL HG13 . 34739 1 570 . 1 . 1 47 47 VAL HG21 H 1 1.150 0.003 . 1 . . . . A 6774 VAL HG21 . 34739 1 571 . 1 . 1 47 47 VAL HG22 H 1 1.150 0.003 . 1 . . . . A 6774 VAL HG22 . 34739 1 572 . 1 . 1 47 47 VAL HG23 H 1 1.150 0.003 . 1 . . . . A 6774 VAL HG23 . 34739 1 573 . 1 . 1 47 47 VAL C C 13 178.870 0.000 . 1 . . . . A 6774 VAL C . 34739 1 574 . 1 . 1 47 47 VAL CA C 13 66.849 0.032 . 1 . . . . A 6774 VAL CA . 34739 1 575 . 1 . 1 47 47 VAL CB C 13 31.929 0.036 . 1 . . . . A 6774 VAL CB . 34739 1 576 . 1 . 1 47 47 VAL CG1 C 13 21.325 0.041 . 1 . . . . A 6774 VAL CG1 . 34739 1 577 . 1 . 1 47 47 VAL CG2 C 13 23.096 0.049 . 1 . . . . A 6774 VAL CG2 . 34739 1 578 . 1 . 1 47 47 VAL N N 15 120.962 0.027 . 1 . . . . A 6774 VAL N . 34739 1 579 . 1 . 1 48 48 GLU H H 1 7.427 0.004 . 1 . . . . A 6775 GLU H . 34739 1 580 . 1 . 1 48 48 GLU HA H 1 4.130 0.006 . 1 . . . . A 6775 GLU HA . 34739 1 581 . 1 . 1 48 48 GLU HB2 H 1 2.229 0.007 . 2 . . . . A 6775 GLU HB2 . 34739 1 582 . 1 . 1 48 48 GLU HB3 H 1 2.229 0.007 . 2 . . . . A 6775 GLU HB3 . 34739 1 583 . 1 . 1 48 48 GLU HG2 H 1 2.313 0.007 . 2 . . . . A 6775 GLU HG2 . 34739 1 584 . 1 . 1 48 48 GLU HG3 H 1 2.515 0.004 . 2 . . . . A 6775 GLU HG3 . 34739 1 585 . 1 . 1 48 48 GLU C C 13 179.682 0.000 . 1 . . . . A 6775 GLU C . 34739 1 586 . 1 . 1 48 48 GLU CA C 13 59.227 0.052 . 1 . . . . A 6775 GLU CA . 34739 1 587 . 1 . 1 48 48 GLU CB C 13 29.706 0.000 . 1 . . . . A 6775 GLU CB . 34739 1 588 . 1 . 1 48 48 GLU CG C 13 35.603 0.046 . 1 . . . . A 6775 GLU CG . 34739 1 589 . 1 . 1 48 48 GLU N N 15 120.882 0.018 . 1 . . . . A 6775 GLU N . 34739 1 590 . 1 . 1 49 49 PHE H H 1 8.763 0.004 . 1 . . . . A 6776 PHE H . 34739 1 591 . 1 . 1 49 49 PHE HA H 1 4.404 0.004 . 1 . . . . A 6776 PHE HA . 34739 1 592 . 1 . 1 49 49 PHE HB2 H 1 3.058 0.007 . 2 . . . . A 6776 PHE HB2 . 34739 1 593 . 1 . 1 49 49 PHE HB3 H 1 3.109 0.006 . 2 . . . . A 6776 PHE HB3 . 34739 1 594 . 1 . 1 49 49 PHE HD1 H 1 6.777 0.007 . 1 . . . . A 6776 PHE HD1 . 34739 1 595 . 1 . 1 49 49 PHE HD2 H 1 6.777 0.007 . 1 . . . . A 6776 PHE HD2 . 34739 1 596 . 1 . 1 49 49 PHE HE1 H 1 6.697 0.006 . 1 . . . . A 6776 PHE HE1 . 34739 1 597 . 1 . 1 49 49 PHE HE2 H 1 6.697 0.006 . 1 . . . . A 6776 PHE HE2 . 34739 1 598 . 1 . 1 49 49 PHE HZ H 1 7.003 0.008 . 1 . . . . A 6776 PHE HZ . 34739 1 599 . 1 . 1 49 49 PHE C C 13 176.142 0.000 . 1 . . . . A 6776 PHE C . 34739 1 600 . 1 . 1 49 49 PHE CA C 13 59.881 0.016 . 1 . . . . A 6776 PHE CA . 34739 1 601 . 1 . 1 49 49 PHE CB C 13 39.012 0.047 . 1 . . . . A 6776 PHE CB . 34739 1 602 . 1 . 1 49 49 PHE CD1 C 13 131.127 0.122 . 1 . . . . A 6776 PHE CD1 . 34739 1 603 . 1 . 1 49 49 PHE CD2 C 13 131.154 0.000 . 1 . . . . A 6776 PHE CD2 . 34739 1 604 . 1 . 1 49 49 PHE CE1 C 13 131.341 0.186 . 1 . . . . A 6776 PHE CE1 . 34739 1 605 . 1 . 1 49 49 PHE CE2 C 13 131.439 0.000 . 1 . . . . A 6776 PHE CE2 . 34739 1 606 . 1 . 1 49 49 PHE CZ C 13 128.764 0.020 . 1 . . . . A 6776 PHE CZ . 34739 1 607 . 1 . 1 49 49 PHE N N 15 120.515 0.016 . 1 . . . . A 6776 PHE N . 34739 1 608 . 1 . 1 50 50 VAL H H 1 8.492 0.003 . 1 . . . . A 6777 VAL H . 34739 1 609 . 1 . 1 50 50 VAL HA H 1 3.079 0.002 . 1 . . . . A 6777 VAL HA . 34739 1 610 . 1 . 1 50 50 VAL HB H 1 2.060 0.008 . 1 . . . . A 6777 VAL HB . 34739 1 611 . 1 . 1 50 50 VAL HG11 H 1 0.778 0.006 . 1 . . . . A 6777 VAL HG11 . 34739 1 612 . 1 . 1 50 50 VAL HG12 H 1 0.778 0.006 . 1 . . . . A 6777 VAL HG12 . 34739 1 613 . 1 . 1 50 50 VAL HG13 H 1 0.778 0.006 . 1 . . . . A 6777 VAL HG13 . 34739 1 614 . 1 . 1 50 50 VAL HG21 H 1 0.923 0.004 . 1 . . . . A 6777 VAL HG21 . 34739 1 615 . 1 . 1 50 50 VAL HG22 H 1 0.923 0.004 . 1 . . . . A 6777 VAL HG22 . 34739 1 616 . 1 . 1 50 50 VAL HG23 H 1 0.923 0.004 . 1 . . . . A 6777 VAL HG23 . 34739 1 617 . 1 . 1 50 50 VAL C C 13 177.192 0.000 . 1 . . . . A 6777 VAL C . 34739 1 618 . 1 . 1 50 50 VAL CA C 13 67.259 0.048 . 1 . . . . A 6777 VAL CA . 34739 1 619 . 1 . 1 50 50 VAL CB C 13 31.120 0.136 . 1 . . . . A 6777 VAL CB . 34739 1 620 . 1 . 1 50 50 VAL CG1 C 13 22.291 0.059 . 1 . . . . A 6777 VAL CG1 . 34739 1 621 . 1 . 1 50 50 VAL CG2 C 13 23.525 0.091 . 1 . . . . A 6777 VAL CG2 . 34739 1 622 . 1 . 1 50 50 VAL N N 15 118.167 0.017 . 1 . . . . A 6777 VAL N . 34739 1 623 . 1 . 1 51 51 ALA H H 1 7.923 0.003 . 1 . . . . A 6778 ALA H . 34739 1 624 . 1 . 1 51 51 ALA HA H 1 4.199 0.003 . 1 . . . . A 6778 ALA HA . 34739 1 625 . 1 . 1 51 51 ALA HB1 H 1 1.512 0.006 . 1 . . . . A 6778 ALA HB1 . 34739 1 626 . 1 . 1 51 51 ALA HB2 H 1 1.512 0.006 . 1 . . . . A 6778 ALA HB2 . 34739 1 627 . 1 . 1 51 51 ALA HB3 H 1 1.512 0.006 . 1 . . . . A 6778 ALA HB3 . 34739 1 628 . 1 . 1 51 51 ALA C C 13 180.706 0.000 . 1 . . . . A 6778 ALA C . 34739 1 629 . 1 . 1 51 51 ALA CA C 13 55.296 0.049 . 1 . . . . A 6778 ALA CA . 34739 1 630 . 1 . 1 51 51 ALA CB C 13 17.612 0.090 . 1 . . . . A 6778 ALA CB . 34739 1 631 . 1 . 1 51 51 ALA N N 15 121.538 0.051 . 1 . . . . A 6778 ALA N . 34739 1 632 . 1 . 1 52 52 ALA H H 1 7.712 0.004 . 1 . . . . A 6779 ALA H . 34739 1 633 . 1 . 1 52 52 ALA HA H 1 4.170 0.013 . 1 . . . . A 6779 ALA HA . 34739 1 634 . 1 . 1 52 52 ALA HB1 H 1 1.606 0.004 . 1 . . . . A 6779 ALA HB1 . 34739 1 635 . 1 . 1 52 52 ALA HB2 H 1 1.606 0.004 . 1 . . . . A 6779 ALA HB2 . 34739 1 636 . 1 . 1 52 52 ALA HB3 H 1 1.606 0.004 . 1 . . . . A 6779 ALA HB3 . 34739 1 637 . 1 . 1 52 52 ALA C C 13 181.001 0.000 . 1 . . . . A 6779 ALA C . 34739 1 638 . 1 . 1 52 52 ALA CA C 13 54.935 0.037 . 1 . . . . A 6779 ALA CA . 34739 1 639 . 1 . 1 52 52 ALA CB C 13 17.875 0.025 . 1 . . . . A 6779 ALA CB . 34739 1 640 . 1 . 1 52 52 ALA N N 15 122.211 0.019 . 1 . . . . A 6779 ALA N . 34739 1 641 . 1 . 1 53 53 VAL H H 1 8.268 0.004 . 1 . . . . A 6780 VAL H . 34739 1 642 . 1 . 1 53 53 VAL HA H 1 3.460 0.003 . 1 . . . . A 6780 VAL HA . 34739 1 643 . 1 . 1 53 53 VAL HB H 1 1.985 0.005 . 1 . . . . A 6780 VAL HB . 34739 1 644 . 1 . 1 53 53 VAL HG11 H 1 0.967 0.006 . 1 . . . . A 6780 VAL HG11 . 34739 1 645 . 1 . 1 53 53 VAL HG12 H 1 0.967 0.006 . 1 . . . . A 6780 VAL HG12 . 34739 1 646 . 1 . 1 53 53 VAL HG13 H 1 0.967 0.006 . 1 . . . . A 6780 VAL HG13 . 34739 1 647 . 1 . 1 53 53 VAL HG21 H 1 0.534 0.004 . 1 . . . . A 6780 VAL HG21 . 34739 1 648 . 1 . 1 53 53 VAL HG22 H 1 0.534 0.004 . 1 . . . . A 6780 VAL HG22 . 34739 1 649 . 1 . 1 53 53 VAL HG23 H 1 0.534 0.004 . 1 . . . . A 6780 VAL HG23 . 34739 1 650 . 1 . 1 53 53 VAL C C 13 177.173 0.000 . 1 . . . . A 6780 VAL C . 34739 1 651 . 1 . 1 53 53 VAL CA C 13 67.062 0.063 . 1 . . . . A 6780 VAL CA . 34739 1 652 . 1 . 1 53 53 VAL CB C 13 31.471 0.037 . 1 . . . . A 6780 VAL CB . 34739 1 653 . 1 . 1 53 53 VAL CG1 C 13 21.849 0.102 . 1 . . . . A 6780 VAL CG1 . 34739 1 654 . 1 . 1 53 53 VAL CG2 C 13 23.904 0.026 . 1 . . . . A 6780 VAL CG2 . 34739 1 655 . 1 . 1 53 53 VAL N N 15 120.635 0.035 . 1 . . . . A 6780 VAL N . 34739 1 656 . 1 . 1 54 54 ASN H H 1 8.455 0.002 . 1 . . . . A 6781 ASN H . 34739 1 657 . 1 . 1 54 54 ASN HA H 1 5.127 0.003 . 1 . . . . A 6781 ASN HA . 34739 1 658 . 1 . 1 54 54 ASN HB2 H 1 2.702 0.006 . 2 . . . . A 6781 ASN HB2 . 34739 1 659 . 1 . 1 54 54 ASN HB3 H 1 2.819 0.006 . 2 . . . . A 6781 ASN HB3 . 34739 1 660 . 1 . 1 54 54 ASN HD21 H 1 7.720 0.005 . 2 . . . . A 6781 ASN HD21 . 34739 1 661 . 1 . 1 54 54 ASN HD22 H 1 7.043 0.002 . 2 . . . . A 6781 ASN HD22 . 34739 1 662 . 1 . 1 54 54 ASN C C 13 177.291 0.000 . 1 . . . . A 6781 ASN C . 34739 1 663 . 1 . 1 54 54 ASN CA C 13 54.646 0.033 . 1 . . . . A 6781 ASN CA . 34739 1 664 . 1 . 1 54 54 ASN CB C 13 38.700 0.030 . 1 . . . . A 6781 ASN CB . 34739 1 665 . 1 . 1 54 54 ASN N N 15 117.032 0.016 . 1 . . . . A 6781 ASN N . 34739 1 666 . 1 . 1 54 54 ASN ND2 N 15 110.827 0.023 . 1 . . . . A 6781 ASN ND2 . 34739 1 667 . 1 . 1 55 55 ALA H H 1 7.526 0.006 . 1 . . . . A 6782 ALA H . 34739 1 668 . 1 . 1 55 55 ALA HA H 1 4.246 0.002 . 1 . . . . A 6782 ALA HA . 34739 1 669 . 1 . 1 55 55 ALA HB1 H 1 1.454 0.008 . 1 . . . . A 6782 ALA HB1 . 34739 1 670 . 1 . 1 55 55 ALA HB2 H 1 1.454 0.008 . 1 . . . . A 6782 ALA HB2 . 34739 1 671 . 1 . 1 55 55 ALA HB3 H 1 1.454 0.008 . 1 . . . . A 6782 ALA HB3 . 34739 1 672 . 1 . 1 55 55 ALA C C 13 178.313 0.000 . 1 . . . . A 6782 ALA C . 34739 1 673 . 1 . 1 55 55 ALA CA C 13 53.349 0.038 . 1 . . . . A 6782 ALA CA . 34739 1 674 . 1 . 1 55 55 ALA CB C 13 18.276 0.055 . 1 . . . . A 6782 ALA CB . 34739 1 675 . 1 . 1 55 55 ALA N N 15 120.485 0.017 . 1 . . . . A 6782 ALA N . 34739 1 676 . 1 . 1 56 56 ALA H H 1 7.352 0.004 . 1 . . . . A 6783 ALA H . 34739 1 677 . 1 . 1 56 56 ALA HA H 1 4.036 0.003 . 1 . . . . A 6783 ALA HA . 34739 1 678 . 1 . 1 56 56 ALA HB1 H 1 1.098 0.006 . 1 . . . . A 6783 ALA HB1 . 34739 1 679 . 1 . 1 56 56 ALA HB2 H 1 1.098 0.006 . 1 . . . . A 6783 ALA HB2 . 34739 1 680 . 1 . 1 56 56 ALA HB3 H 1 1.098 0.006 . 1 . . . . A 6783 ALA HB3 . 34739 1 681 . 1 . 1 56 56 ALA C C 13 177.294 0.000 . 1 . . . . A 6783 ALA C . 34739 1 682 . 1 . 1 56 56 ALA CA C 13 53.654 0.076 . 1 . . . . A 6783 ALA CA . 34739 1 683 . 1 . 1 56 56 ALA CB C 13 20.097 0.030 . 1 . . . . A 6783 ALA CB . 34739 1 684 . 1 . 1 56 56 ALA N N 15 121.608 0.054 . 1 . . . . A 6783 ALA N . 34739 1 685 . 1 . 1 57 57 TYR H H 1 8.567 0.004 . 1 . . . . A 6784 TYR H . 34739 1 686 . 1 . 1 57 57 TYR HA H 1 4.993 0.001 . 1 . . . . A 6784 TYR HA . 34739 1 687 . 1 . 1 57 57 TYR HB2 H 1 2.717 0.002 . 2 . . . . A 6784 TYR HB2 . 34739 1 688 . 1 . 1 57 57 TYR HB3 H 1 2.717 0.002 . 2 . . . . A 6784 TYR HB3 . 34739 1 689 . 1 . 1 57 57 TYR HD1 H 1 7.039 0.004 . 1 . . . . A 6784 TYR HD1 . 34739 1 690 . 1 . 1 57 57 TYR HD2 H 1 7.039 0.004 . 1 . . . . A 6784 TYR HD2 . 34739 1 691 . 1 . 1 57 57 TYR HE1 H 1 6.571 0.006 . 1 . . . . A 6784 TYR HE1 . 34739 1 692 . 1 . 1 57 57 TYR HE2 H 1 6.571 0.006 . 1 . . . . A 6784 TYR HE2 . 34739 1 693 . 1 . 1 57 57 TYR CA C 13 54.518 0.040 . 1 . . . . A 6784 TYR CA . 34739 1 694 . 1 . 1 57 57 TYR CB C 13 41.521 0.035 . 1 . . . . A 6784 TYR CB . 34739 1 695 . 1 . 1 57 57 TYR CD1 C 13 133.613 0.031 . 1 . . . . A 6784 TYR CD1 . 34739 1 696 . 1 . 1 57 57 TYR CD2 C 13 133.638 0.000 . 1 . . . . A 6784 TYR CD2 . 34739 1 697 . 1 . 1 57 57 TYR CE1 C 13 117.545 0.022 . 1 . . . . A 6784 TYR CE1 . 34739 1 698 . 1 . 1 57 57 TYR CE2 C 13 117.535 0.000 . 1 . . . . A 6784 TYR CE2 . 34739 1 699 . 1 . 1 57 57 TYR N N 15 116.150 0.012 . 1 . . . . A 6784 TYR N . 34739 1 700 . 1 . 1 58 58 PRO HA H 1 5.020 0.011 . 1 . . . . A 6785 PRO HA . 34739 1 701 . 1 . 1 58 58 PRO HB2 H 1 1.875 0.003 . 2 . . . . A 6785 PRO HB2 . 34739 1 702 . 1 . 1 58 58 PRO HB3 H 1 2.368 0.007 . 2 . . . . A 6785 PRO HB3 . 34739 1 703 . 1 . 1 58 58 PRO HG2 H 1 1.875 0.001 . 2 . . . . A 6785 PRO HG2 . 34739 1 704 . 1 . 1 58 58 PRO HG3 H 1 2.102 0.004 . 2 . . . . A 6785 PRO HG3 . 34739 1 705 . 1 . 1 58 58 PRO HD2 H 1 3.647 0.003 . 2 . . . . A 6785 PRO HD2 . 34739 1 706 . 1 . 1 58 58 PRO HD3 H 1 3.647 0.003 . 2 . . . . A 6785 PRO HD3 . 34739 1 707 . 1 . 1 58 58 PRO C C 13 176.620 0.000 . 1 . . . . A 6785 PRO C . 34739 1 708 . 1 . 1 58 58 PRO CA C 13 62.612 0.036 . 1 . . . . A 6785 PRO CA . 34739 1 709 . 1 . 1 58 58 PRO CB C 13 28.063 0.070 . 1 . . . . A 6785 PRO CB . 34739 1 710 . 1 . 1 58 58 PRO CG C 13 27.593 0.100 . 1 . . . . A 6785 PRO CG . 34739 1 711 . 1 . 1 58 58 PRO CD C 13 50.340 0.073 . 1 . . . . A 6785 PRO CD . 34739 1 712 . 1 . 1 59 59 VAL H H 1 8.699 0.005 . 1 . . . . A 6786 VAL H . 34739 1 713 . 1 . 1 59 59 VAL HA H 1 4.359 0.002 . 1 . . . . A 6786 VAL HA . 34739 1 714 . 1 . 1 59 59 VAL HB H 1 2.088 0.003 . 1 . . . . A 6786 VAL HB . 34739 1 715 . 1 . 1 59 59 VAL HG11 H 1 0.753 0.004 . 1 . . . . A 6786 VAL HG11 . 34739 1 716 . 1 . 1 59 59 VAL HG12 H 1 0.753 0.004 . 1 . . . . A 6786 VAL HG12 . 34739 1 717 . 1 . 1 59 59 VAL HG13 H 1 0.753 0.004 . 1 . . . . A 6786 VAL HG13 . 34739 1 718 . 1 . 1 59 59 VAL HG21 H 1 0.879 0.005 . 1 . . . . A 6786 VAL HG21 . 34739 1 719 . 1 . 1 59 59 VAL HG22 H 1 0.879 0.005 . 1 . . . . A 6786 VAL HG22 . 34739 1 720 . 1 . 1 59 59 VAL HG23 H 1 0.879 0.005 . 1 . . . . A 6786 VAL HG23 . 34739 1 721 . 1 . 1 59 59 VAL C C 13 176.475 0.000 . 1 . . . . A 6786 VAL C . 34739 1 722 . 1 . 1 59 59 VAL CA C 13 61.002 0.062 . 1 . . . . A 6786 VAL CA . 34739 1 723 . 1 . 1 59 59 VAL CB C 13 33.163 0.120 . 1 . . . . A 6786 VAL CB . 34739 1 724 . 1 . 1 59 59 VAL CG1 C 13 22.381 0.063 . 1 . . . . A 6786 VAL CG1 . 34739 1 725 . 1 . 1 59 59 VAL CG2 C 13 19.444 0.034 . 1 . . . . A 6786 VAL CG2 . 34739 1 726 . 1 . 1 59 59 VAL N N 15 116.665 0.016 . 1 . . . . A 6786 VAL N . 34739 1 727 . 1 . 1 60 60 GLY H H 1 8.589 0.003 . 1 . . . . A 6787 GLY H . 34739 1 728 . 1 . 1 60 60 GLY HA2 H 1 3.674 0.011 . 2 . . . . A 6787 GLY HA2 . 34739 1 729 . 1 . 1 60 60 GLY HA3 H 1 3.713 0.005 . 2 . . . . A 6787 GLY HA3 . 34739 1 730 . 1 . 1 60 60 GLY C C 13 175.972 0.000 . 1 . . . . A 6787 GLY C . 34739 1 731 . 1 . 1 60 60 GLY CA C 13 47.655 0.047 . 1 . . . . A 6787 GLY CA . 34739 1 732 . 1 . 1 60 60 GLY N N 15 114.492 0.017 . 1 . . . . A 6787 GLY N . 34739 1 733 . 1 . 1 61 61 VAL H H 1 8.997 0.003 . 1 . . . . A 6788 VAL H . 34739 1 734 . 1 . 1 61 61 VAL HA H 1 4.209 0.006 . 1 . . . . A 6788 VAL HA . 34739 1 735 . 1 . 1 61 61 VAL HB H 1 2.088 0.003 . 1 . . . . A 6788 VAL HB . 34739 1 736 . 1 . 1 61 61 VAL HG11 H 1 0.964 0.006 . 1 . . . . A 6788 VAL HG11 . 34739 1 737 . 1 . 1 61 61 VAL HG12 H 1 0.964 0.006 . 1 . . . . A 6788 VAL HG12 . 34739 1 738 . 1 . 1 61 61 VAL HG13 H 1 0.964 0.006 . 1 . . . . A 6788 VAL HG13 . 34739 1 739 . 1 . 1 61 61 VAL HG21 H 1 1.051 0.004 . 1 . . . . A 6788 VAL HG21 . 34739 1 740 . 1 . 1 61 61 VAL HG22 H 1 1.051 0.004 . 1 . . . . A 6788 VAL HG22 . 34739 1 741 . 1 . 1 61 61 VAL HG23 H 1 1.051 0.004 . 1 . . . . A 6788 VAL HG23 . 34739 1 742 . 1 . 1 61 61 VAL C C 13 175.785 0.000 . 1 . . . . A 6788 VAL C . 34739 1 743 . 1 . 1 61 61 VAL CA C 13 62.001 0.021 . 1 . . . . A 6788 VAL CA . 34739 1 744 . 1 . 1 61 61 VAL CB C 13 32.856 0.021 . 1 . . . . A 6788 VAL CB . 34739 1 745 . 1 . 1 61 61 VAL CG1 C 13 21.442 0.084 . 1 . . . . A 6788 VAL CG1 . 34739 1 746 . 1 . 1 61 61 VAL CG2 C 13 21.387 0.036 . 1 . . . . A 6788 VAL CG2 . 34739 1 747 . 1 . 1 61 61 VAL N N 15 119.282 0.017 . 1 . . . . A 6788 VAL N . 34739 1 748 . 1 . 1 62 62 LYS H H 1 8.545 0.004 . 1 . . . . A 6789 LYS H . 34739 1 749 . 1 . 1 62 62 LYS HA H 1 4.666 0.004 . 1 . . . . A 6789 LYS HA . 34739 1 750 . 1 . 1 62 62 LYS HB2 H 1 1.823 0.003 . 2 . . . . A 6789 LYS HB2 . 34739 1 751 . 1 . 1 62 62 LYS HB3 H 1 2.115 0.003 . 2 . . . . A 6789 LYS HB3 . 34739 1 752 . 1 . 1 62 62 LYS HG2 H 1 1.511 0.003 . 2 . . . . A 6789 LYS HG2 . 34739 1 753 . 1 . 1 62 62 LYS HG3 H 1 1.608 0.007 . 2 . . . . A 6789 LYS HG3 . 34739 1 754 . 1 . 1 62 62 LYS HD2 H 1 1.711 0.005 . 2 . . . . A 6789 LYS HD2 . 34739 1 755 . 1 . 1 62 62 LYS HD3 H 1 1.711 0.005 . 2 . . . . A 6789 LYS HD3 . 34739 1 756 . 1 . 1 62 62 LYS HE2 H 1 3.038 0.002 . 2 . . . . A 6789 LYS HE2 . 34739 1 757 . 1 . 1 62 62 LYS HE3 H 1 3.038 0.002 . 2 . . . . A 6789 LYS HE3 . 34739 1 758 . 1 . 1 62 62 LYS HZ1 H 1 6.934 0.000 . 1 . . . . A 6789 LYS HZ1 . 34739 1 759 . 1 . 1 62 62 LYS HZ2 H 1 6.934 0.000 . 1 . . . . A 6789 LYS HZ2 . 34739 1 760 . 1 . 1 62 62 LYS HZ3 H 1 6.934 0.000 . 1 . . . . A 6789 LYS HZ3 . 34739 1 761 . 1 . 1 62 62 LYS C C 13 177.867 0.000 . 1 . . . . A 6789 LYS C . 34739 1 762 . 1 . 1 62 62 LYS CA C 13 54.620 0.011 . 1 . . . . A 6789 LYS CA . 34739 1 763 . 1 . 1 62 62 LYS CB C 13 35.116 0.036 . 1 . . . . A 6789 LYS CB . 34739 1 764 . 1 . 1 62 62 LYS CG C 13 25.248 0.074 . 1 . . . . A 6789 LYS CG . 34739 1 765 . 1 . 1 62 62 LYS CD C 13 28.910 0.032 . 1 . . . . A 6789 LYS CD . 34739 1 766 . 1 . 1 62 62 LYS CE C 13 42.330 0.042 . 1 . . . . A 6789 LYS CE . 34739 1 767 . 1 . 1 62 62 LYS N N 15 123.598 0.015 . 1 . . . . A 6789 LYS N . 34739 1 768 . 1 . 1 62 62 LYS NZ N 15 27.636 0.000 . 1 . . . . A 6789 LYS NZ . 34739 1 769 . 1 . 1 63 63 ALA H H 1 9.056 0.003 . 1 . . . . A 6790 ALA H . 34739 1 770 . 1 . 1 63 63 ALA HA H 1 3.979 0.002 . 1 . . . . A 6790 ALA HA . 34739 1 771 . 1 . 1 63 63 ALA HB1 H 1 1.451 0.005 . 1 . . . . A 6790 ALA HB1 . 34739 1 772 . 1 . 1 63 63 ALA HB2 H 1 1.451 0.005 . 1 . . . . A 6790 ALA HB2 . 34739 1 773 . 1 . 1 63 63 ALA HB3 H 1 1.451 0.005 . 1 . . . . A 6790 ALA HB3 . 34739 1 774 . 1 . 1 63 63 ALA C C 13 179.143 0.000 . 1 . . . . A 6790 ALA C . 34739 1 775 . 1 . 1 63 63 ALA CA C 13 55.534 0.045 . 1 . . . . A 6790 ALA CA . 34739 1 776 . 1 . 1 63 63 ALA CB C 13 17.951 0.152 . 1 . . . . A 6790 ALA CB . 34739 1 777 . 1 . 1 63 63 ALA N N 15 122.881 0.011 . 1 . . . . A 6790 ALA N . 34739 1 778 . 1 . 1 64 64 THR H H 1 7.324 0.003 . 1 . . . . A 6791 THR H . 34739 1 779 . 1 . 1 64 64 THR HA H 1 3.971 0.002 . 1 . . . . A 6791 THR HA . 34739 1 780 . 1 . 1 64 64 THR HB H 1 4.431 0.002 . 1 . . . . A 6791 THR HB . 34739 1 781 . 1 . 1 64 64 THR HG21 H 1 1.322 0.006 . 1 . . . . A 6791 THR HG21 . 34739 1 782 . 1 . 1 64 64 THR HG22 H 1 1.322 0.006 . 1 . . . . A 6791 THR HG22 . 34739 1 783 . 1 . 1 64 64 THR HG23 H 1 1.322 0.006 . 1 . . . . A 6791 THR HG23 . 34739 1 784 . 1 . 1 64 64 THR C C 13 176.714 0.000 . 1 . . . . A 6791 THR C . 34739 1 785 . 1 . 1 64 64 THR CA C 13 63.754 0.032 . 1 . . . . A 6791 THR CA . 34739 1 786 . 1 . 1 64 64 THR CB C 13 68.171 0.109 . 1 . . . . A 6791 THR CB . 34739 1 787 . 1 . 1 64 64 THR CG2 C 13 22.689 0.064 . 1 . . . . A 6791 THR CG2 . 34739 1 788 . 1 . 1 64 64 THR N N 15 106.322 0.049 . 1 . . . . A 6791 THR N . 34739 1 789 . 1 . 1 65 65 ALA H H 1 8.322 0.003 . 1 . . . . A 6792 ALA H . 34739 1 790 . 1 . 1 65 65 ALA HA H 1 4.395 0.004 . 1 . . . . A 6792 ALA HA . 34739 1 791 . 1 . 1 65 65 ALA HB1 H 1 1.715 0.002 . 1 . . . . A 6792 ALA HB1 . 34739 1 792 . 1 . 1 65 65 ALA HB2 H 1 1.715 0.002 . 1 . . . . A 6792 ALA HB2 . 34739 1 793 . 1 . 1 65 65 ALA HB3 H 1 1.715 0.002 . 1 . . . . A 6792 ALA HB3 . 34739 1 794 . 1 . 1 65 65 ALA C C 13 178.961 0.000 . 1 . . . . A 6792 ALA C . 34739 1 795 . 1 . 1 65 65 ALA CA C 13 54.961 0.050 . 1 . . . . A 6792 ALA CA . 34739 1 796 . 1 . 1 65 65 ALA CB C 13 19.238 0.037 . 1 . . . . A 6792 ALA CB . 34739 1 797 . 1 . 1 65 65 ALA N N 15 124.872 0.045 . 1 . . . . A 6792 ALA N . 34739 1 798 . 1 . 1 66 66 LEU H H 1 7.477 0.003 . 1 . . . . A 6793 LEU H . 34739 1 799 . 1 . 1 66 66 LEU HA H 1 3.997 0.008 . 1 . . . . A 6793 LEU HA . 34739 1 800 . 1 . 1 66 66 LEU HB2 H 1 0.965 0.003 . 2 . . . . A 6793 LEU HB2 . 34739 1 801 . 1 . 1 66 66 LEU HB3 H 1 1.381 0.002 . 2 . . . . A 6793 LEU HB3 . 34739 1 802 . 1 . 1 66 66 LEU HG H 1 1.174 0.006 . 1 . . . . A 6793 LEU HG . 34739 1 803 . 1 . 1 66 66 LEU HD11 H 1 0.500 0.003 . 1 . . . . A 6793 LEU HD11 . 34739 1 804 . 1 . 1 66 66 LEU HD12 H 1 0.500 0.003 . 1 . . . . A 6793 LEU HD12 . 34739 1 805 . 1 . 1 66 66 LEU HD13 H 1 0.500 0.003 . 1 . . . . A 6793 LEU HD13 . 34739 1 806 . 1 . 1 66 66 LEU HD21 H 1 -0.257 0.003 . 1 . . . . A 6793 LEU HD21 . 34739 1 807 . 1 . 1 66 66 LEU HD22 H 1 -0.257 0.003 . 1 . . . . A 6793 LEU HD22 . 34739 1 808 . 1 . 1 66 66 LEU HD23 H 1 -0.257 0.003 . 1 . . . . A 6793 LEU HD23 . 34739 1 809 . 1 . 1 66 66 LEU C C 13 177.525 0.000 . 1 . . . . A 6793 LEU C . 34739 1 810 . 1 . 1 66 66 LEU CA C 13 56.979 0.039 . 1 . . . . A 6793 LEU CA . 34739 1 811 . 1 . 1 66 66 LEU CB C 13 40.529 0.028 . 1 . . . . A 6793 LEU CB . 34739 1 812 . 1 . 1 66 66 LEU CG C 13 27.299 0.040 . 1 . . . . A 6793 LEU CG . 34739 1 813 . 1 . 1 66 66 LEU CD1 C 13 25.341 0.070 . 1 . . . . A 6793 LEU CD1 . 34739 1 814 . 1 . 1 66 66 LEU CD2 C 13 22.670 0.027 . 1 . . . . A 6793 LEU CD2 . 34739 1 815 . 1 . 1 66 66 LEU N N 15 114.957 0.010 . 1 . . . . A 6793 LEU N . 34739 1 816 . 1 . 1 67 67 TYR H H 1 7.286 0.003 . 1 . . . . A 6794 TYR H . 34739 1 817 . 1 . 1 67 67 TYR HA H 1 4.428 0.004 . 1 . . . . A 6794 TYR HA . 34739 1 818 . 1 . 1 67 67 TYR HB2 H 1 3.012 0.004 . 2 . . . . A 6794 TYR HB2 . 34739 1 819 . 1 . 1 67 67 TYR HB3 H 1 3.149 0.003 . 2 . . . . A 6794 TYR HB3 . 34739 1 820 . 1 . 1 67 67 TYR HD1 H 1 7.147 0.007 . 1 . . . . A 6794 TYR HD1 . 34739 1 821 . 1 . 1 67 67 TYR HD2 H 1 7.147 0.007 . 1 . . . . A 6794 TYR HD2 . 34739 1 822 . 1 . 1 67 67 TYR HE1 H 1 6.805 0.004 . 1 . . . . A 6794 TYR HE1 . 34739 1 823 . 1 . 1 67 67 TYR HE2 H 1 6.805 0.004 . 1 . . . . A 6794 TYR HE2 . 34739 1 824 . 1 . 1 67 67 TYR C C 13 177.304 0.000 . 1 . . . . A 6794 TYR C . 34739 1 825 . 1 . 1 67 67 TYR CA C 13 59.019 0.067 . 1 . . . . A 6794 TYR CA . 34739 1 826 . 1 . 1 67 67 TYR CB C 13 38.123 0.031 . 1 . . . . A 6794 TYR CB . 34739 1 827 . 1 . 1 67 67 TYR CD1 C 13 133.112 0.028 . 1 . . . . A 6794 TYR CD1 . 34739 1 828 . 1 . 1 67 67 TYR CD2 C 13 133.115 0.000 . 1 . . . . A 6794 TYR CD2 . 34739 1 829 . 1 . 1 67 67 TYR CE1 C 13 118.276 0.003 . 1 . . . . A 6794 TYR CE1 . 34739 1 830 . 1 . 1 67 67 TYR CE2 C 13 118.276 0.000 . 1 . . . . A 6794 TYR CE2 . 34739 1 831 . 1 . 1 67 67 TYR N N 15 116.068 0.016 . 1 . . . . A 6794 TYR N . 34739 1 832 . 1 . 1 68 68 ASP H H 1 7.425 0.003 . 1 . . . . A 6795 ASP H . 34739 1 833 . 1 . 1 68 68 ASP HA H 1 4.233 0.003 . 1 . . . . A 6795 ASP HA . 34739 1 834 . 1 . 1 68 68 ASP HB2 H 1 2.087 0.006 . 2 . . . . A 6795 ASP HB2 . 34739 1 835 . 1 . 1 68 68 ASP HB3 H 1 2.192 0.005 . 2 . . . . A 6795 ASP HB3 . 34739 1 836 . 1 . 1 68 68 ASP C C 13 175.898 0.000 . 1 . . . . A 6795 ASP C . 34739 1 837 . 1 . 1 68 68 ASP CA C 13 55.807 0.038 . 1 . . . . A 6795 ASP CA . 34739 1 838 . 1 . 1 68 68 ASP CB C 13 41.048 0.033 . 1 . . . . A 6795 ASP CB . 34739 1 839 . 1 . 1 68 68 ASP N N 15 117.482 0.023 . 1 . . . . A 6795 ASP N . 34739 1 840 . 1 . 1 69 69 HIS H H 1 7.505 0.005 . 1 . . . . A 6796 HIS H . 34739 1 841 . 1 . 1 69 69 HIS HA H 1 5.107 0.004 . 1 . . . . A 6796 HIS HA . 34739 1 842 . 1 . 1 69 69 HIS HB2 H 1 2.558 0.007 . 2 . . . . A 6796 HIS HB2 . 34739 1 843 . 1 . 1 69 69 HIS HB3 H 1 3.576 0.002 . 2 . . . . A 6796 HIS HB3 . 34739 1 844 . 1 . 1 69 69 HIS HD2 H 1 6.717 0.002 . 1 . . . . A 6796 HIS HD2 . 34739 1 845 . 1 . 1 69 69 HIS HE1 H 1 7.995 0.001 . 1 . . . . A 6796 HIS HE1 . 34739 1 846 . 1 . 1 69 69 HIS CA C 13 52.228 0.001 . 1 . . . . A 6796 HIS CA . 34739 1 847 . 1 . 1 69 69 HIS CB C 13 28.833 0.024 . 1 . . . . A 6796 HIS CB . 34739 1 848 . 1 . 1 69 69 HIS CD2 C 13 121.015 0.061 . 1 . . . . A 6796 HIS CD2 . 34739 1 849 . 1 . 1 69 69 HIS CE1 C 13 137.863 0.007 . 1 . . . . A 6796 HIS CE1 . 34739 1 850 . 1 . 1 69 69 HIS N N 15 116.609 0.017 . 1 . . . . A 6796 HIS N . 34739 1 851 . 1 . 1 69 69 HIS ND1 N 15 205.881 0.000 . 1 . . . . A 6796 HIS ND1 . 34739 1 852 . 1 . 1 69 69 HIS NE2 N 15 176.712 0.100 . 1 . . . . A 6796 HIS NE2 . 34739 1 853 . 1 . 1 70 70 PRO HA H 1 5.198 0.004 . 1 . . . . A 6797 PRO HA . 34739 1 854 . 1 . 1 70 70 PRO HB2 H 1 2.251 0.008 . 2 . . . . A 6797 PRO HB2 . 34739 1 855 . 1 . 1 70 70 PRO HB3 H 1 2.425 0.003 . 2 . . . . A 6797 PRO HB3 . 34739 1 856 . 1 . 1 70 70 PRO HG2 H 1 1.866 0.004 . 2 . . . . A 6797 PRO HG2 . 34739 1 857 . 1 . 1 70 70 PRO HG3 H 1 2.036 0.004 . 2 . . . . A 6797 PRO HG3 . 34739 1 858 . 1 . 1 70 70 PRO HD2 H 1 3.354 0.003 . 2 . . . . A 6797 PRO HD2 . 34739 1 859 . 1 . 1 70 70 PRO HD3 H 1 3.623 0.004 . 2 . . . . A 6797 PRO HD3 . 34739 1 860 . 1 . 1 70 70 PRO C C 13 176.553 0.000 . 1 . . . . A 6797 PRO C . 34739 1 861 . 1 . 1 70 70 PRO CA C 13 66.640 0.077 . 1 . . . . A 6797 PRO CA . 34739 1 862 . 1 . 1 70 70 PRO CB C 13 32.368 0.105 . 1 . . . . A 6797 PRO CB . 34739 1 863 . 1 . 1 70 70 PRO CG C 13 26.757 0.105 . 1 . . . . A 6797 PRO CG . 34739 1 864 . 1 . 1 70 70 PRO CD C 13 50.189 0.036 . 1 . . . . A 6797 PRO CD . 34739 1 865 . 1 . 1 71 71 THR H H 1 7.332 0.004 . 1 . . . . A 6798 THR H . 34739 1 866 . 1 . 1 71 71 THR HA H 1 4.431 0.005 . 1 . . . . A 6798 THR HA . 34739 1 867 . 1 . 1 71 71 THR HB H 1 4.356 0.003 . 1 . . . . A 6798 THR HB . 34739 1 868 . 1 . 1 71 71 THR HG21 H 1 0.850 0.002 . 1 . . . . A 6798 THR HG21 . 34739 1 869 . 1 . 1 71 71 THR HG22 H 1 0.850 0.002 . 1 . . . . A 6798 THR HG22 . 34739 1 870 . 1 . 1 71 71 THR HG23 H 1 0.850 0.002 . 1 . . . . A 6798 THR HG23 . 34739 1 871 . 1 . 1 71 71 THR CA C 13 57.119 0.000 . 1 . . . . A 6798 THR CA . 34739 1 872 . 1 . 1 71 71 THR CB C 13 70.234 0.065 . 1 . . . . A 6798 THR CB . 34739 1 873 . 1 . 1 71 71 THR CG2 C 13 21.597 0.042 . 1 . . . . A 6798 THR CG2 . 34739 1 874 . 1 . 1 71 71 THR N N 15 111.113 0.037 . 1 . . . . A 6798 THR N . 34739 1 875 . 1 . 1 72 72 PRO HA H 1 4.079 0.008 . 1 . . . . A 6799 PRO HA . 34739 1 876 . 1 . 1 72 72 PRO HB2 H 1 1.999 0.007 . 2 . . . . A 6799 PRO HB2 . 34739 1 877 . 1 . 1 72 72 PRO HB3 H 1 1.999 0.007 . 2 . . . . A 6799 PRO HB3 . 34739 1 878 . 1 . 1 72 72 PRO HG2 H 1 1.246 0.008 . 2 . . . . A 6799 PRO HG2 . 34739 1 879 . 1 . 1 72 72 PRO HG3 H 1 1.616 0.004 . 2 . . . . A 6799 PRO HG3 . 34739 1 880 . 1 . 1 72 72 PRO HD2 H 1 2.613 0.006 . 2 . . . . A 6799 PRO HD2 . 34739 1 881 . 1 . 1 72 72 PRO HD3 H 1 4.023 0.003 . 2 . . . . A 6799 PRO HD3 . 34739 1 882 . 1 . 1 72 72 PRO C C 13 178.036 0.000 . 1 . . . . A 6799 PRO C . 34739 1 883 . 1 . 1 72 72 PRO CA C 13 66.285 0.062 . 1 . . . . A 6799 PRO CA . 34739 1 884 . 1 . 1 72 72 PRO CB C 13 30.991 0.048 . 1 . . . . A 6799 PRO CB . 34739 1 885 . 1 . 1 72 72 PRO CG C 13 28.013 0.061 . 1 . . . . A 6799 PRO CG . 34739 1 886 . 1 . 1 72 72 PRO CD C 13 50.568 0.061 . 1 . . . . A 6799 PRO CD . 34739 1 887 . 1 . 1 73 73 ALA H H 1 8.684 0.003 . 1 . . . . A 6800 ALA H . 34739 1 888 . 1 . 1 73 73 ALA HA H 1 4.111 0.003 . 1 . . . . A 6800 ALA HA . 34739 1 889 . 1 . 1 73 73 ALA HB1 H 1 1.251 0.003 . 1 . . . . A 6800 ALA HB1 . 34739 1 890 . 1 . 1 73 73 ALA HB2 H 1 1.251 0.003 . 1 . . . . A 6800 ALA HB2 . 34739 1 891 . 1 . 1 73 73 ALA HB3 H 1 1.251 0.003 . 1 . . . . A 6800 ALA HB3 . 34739 1 892 . 1 . 1 73 73 ALA C C 13 180.583 0.000 . 1 . . . . A 6800 ALA C . 34739 1 893 . 1 . 1 73 73 ALA CA C 13 55.389 0.060 . 1 . . . . A 6800 ALA CA . 34739 1 894 . 1 . 1 73 73 ALA CB C 13 18.785 0.083 . 1 . . . . A 6800 ALA CB . 34739 1 895 . 1 . 1 73 73 ALA N N 15 118.745 0.017 . 1 . . . . A 6800 ALA N . 34739 1 896 . 1 . 1 74 74 ALA H H 1 8.445 0.002 . 1 . . . . A 6801 ALA H . 34739 1 897 . 1 . 1 74 74 ALA HA H 1 4.157 0.008 . 1 . . . . A 6801 ALA HA . 34739 1 898 . 1 . 1 74 74 ALA HB1 H 1 1.616 0.005 . 1 . . . . A 6801 ALA HB1 . 34739 1 899 . 1 . 1 74 74 ALA HB2 H 1 1.616 0.005 . 1 . . . . A 6801 ALA HB2 . 34739 1 900 . 1 . 1 74 74 ALA HB3 H 1 1.616 0.005 . 1 . . . . A 6801 ALA HB3 . 34739 1 901 . 1 . 1 74 74 ALA C C 13 181.180 0.000 . 1 . . . . A 6801 ALA C . 34739 1 902 . 1 . 1 74 74 ALA CA C 13 54.805 0.032 . 1 . . . . A 6801 ALA CA . 34739 1 903 . 1 . 1 74 74 ALA CB C 13 18.253 0.063 . 1 . . . . A 6801 ALA CB . 34739 1 904 . 1 . 1 74 74 ALA N N 15 122.527 0.016 . 1 . . . . A 6801 ALA N . 34739 1 905 . 1 . 1 75 75 PHE H H 1 9.469 0.003 . 1 . . . . A 6802 PHE H . 34739 1 906 . 1 . 1 75 75 PHE HA H 1 4.083 0.002 . 1 . . . . A 6802 PHE HA . 34739 1 907 . 1 . 1 75 75 PHE HB2 H 1 3.529 0.005 . 2 . . . . A 6802 PHE HB2 . 34739 1 908 . 1 . 1 75 75 PHE HB3 H 1 3.983 0.006 . 2 . . . . A 6802 PHE HB3 . 34739 1 909 . 1 . 1 75 75 PHE HD1 H 1 7.413 0.010 . 1 . . . . A 6802 PHE HD1 . 34739 1 910 . 1 . 1 75 75 PHE HD2 H 1 7.413 0.010 . 1 . . . . A 6802 PHE HD2 . 34739 1 911 . 1 . 1 75 75 PHE HE1 H 1 7.122 0.003 . 1 . . . . A 6802 PHE HE1 . 34739 1 912 . 1 . 1 75 75 PHE HE2 H 1 7.122 0.003 . 1 . . . . A 6802 PHE HE2 . 34739 1 913 . 1 . 1 75 75 PHE HZ H 1 6.934 0.004 . 1 . . . . A 6802 PHE HZ . 34739 1 914 . 1 . 1 75 75 PHE C C 13 177.181 0.000 . 1 . . . . A 6802 PHE C . 34739 1 915 . 1 . 1 75 75 PHE CA C 13 62.193 0.003 . 1 . . . . A 6802 PHE CA . 34739 1 916 . 1 . 1 75 75 PHE CB C 13 40.236 0.081 . 1 . . . . A 6802 PHE CB . 34739 1 917 . 1 . 1 75 75 PHE CD1 C 13 131.424 0.038 . 1 . . . . A 6802 PHE CD1 . 34739 1 918 . 1 . 1 75 75 PHE CD2 C 13 131.414 0.000 . 1 . . . . A 6802 PHE CD2 . 34739 1 919 . 1 . 1 75 75 PHE CE1 C 13 131.424 0.034 . 1 . . . . A 6802 PHE CE1 . 34739 1 920 . 1 . 1 75 75 PHE CE2 C 13 131.380 0.000 . 1 . . . . A 6802 PHE CE2 . 34739 1 921 . 1 . 1 75 75 PHE CZ C 13 128.595 0.062 . 1 . . . . A 6802 PHE CZ . 34739 1 922 . 1 . 1 75 75 PHE N N 15 122.908 0.015 . 1 . . . . A 6802 PHE N . 34739 1 923 . 1 . 1 76 76 ALA H H 1 9.245 0.003 . 1 . . . . A 6803 ALA H . 34739 1 924 . 1 . 1 76 76 ALA HA H 1 3.893 0.004 . 1 . . . . A 6803 ALA HA . 34739 1 925 . 1 . 1 76 76 ALA HB1 H 1 1.573 0.005 . 1 . . . . A 6803 ALA HB1 . 34739 1 926 . 1 . 1 76 76 ALA HB2 H 1 1.573 0.005 . 1 . . . . A 6803 ALA HB2 . 34739 1 927 . 1 . 1 76 76 ALA HB3 H 1 1.573 0.005 . 1 . . . . A 6803 ALA HB3 . 34739 1 928 . 1 . 1 76 76 ALA C C 13 179.241 0.000 . 1 . . . . A 6803 ALA C . 34739 1 929 . 1 . 1 76 76 ALA CA C 13 55.612 0.091 . 1 . . . . A 6803 ALA CA . 34739 1 930 . 1 . 1 76 76 ALA CB C 13 18.153 0.052 . 1 . . . . A 6803 ALA CB . 34739 1 931 . 1 . 1 76 76 ALA N N 15 121.107 0.016 . 1 . . . . A 6803 ALA N . 34739 1 932 . 1 . 1 77 77 ARG H H 1 7.686 0.007 . 1 . . . . A 6804 ARG H . 34739 1 933 . 1 . 1 77 77 ARG HA H 1 4.016 0.007 . 1 . . . . A 6804 ARG HA . 34739 1 934 . 1 . 1 77 77 ARG HB2 H 1 1.931 0.006 . 2 . . . . A 6804 ARG HB2 . 34739 1 935 . 1 . 1 77 77 ARG HB3 H 1 1.931 0.006 . 2 . . . . A 6804 ARG HB3 . 34739 1 936 . 1 . 1 77 77 ARG HG2 H 1 1.558 0.011 . 2 . . . . A 6804 ARG HG2 . 34739 1 937 . 1 . 1 77 77 ARG HG3 H 1 1.768 0.006 . 2 . . . . A 6804 ARG HG3 . 34739 1 938 . 1 . 1 77 77 ARG HD2 H 1 3.194 0.011 . 2 . . . . A 6804 ARG HD2 . 34739 1 939 . 1 . 1 77 77 ARG HD3 H 1 3.261 0.003 . 2 . . . . A 6804 ARG HD3 . 34739 1 940 . 1 . 1 77 77 ARG HE H 1 7.397 0.002 . 1 . . . . A 6804 ARG HE . 34739 1 941 . 1 . 1 77 77 ARG C C 13 177.901 0.000 . 1 . . . . A 6804 ARG C . 34739 1 942 . 1 . 1 77 77 ARG CA C 13 59.584 0.050 . 1 . . . . A 6804 ARG CA . 34739 1 943 . 1 . 1 77 77 ARG CB C 13 29.799 0.073 . 1 . . . . A 6804 ARG CB . 34739 1 944 . 1 . 1 77 77 ARG CG C 13 27.911 0.053 . 1 . . . . A 6804 ARG CG . 34739 1 945 . 1 . 1 77 77 ARG CD C 13 43.431 0.100 . 1 . . . . A 6804 ARG CD . 34739 1 946 . 1 . 1 77 77 ARG N N 15 117.941 0.020 . 1 . . . . A 6804 ARG N . 34739 1 947 . 1 . 1 77 77 ARG NE N 15 84.449 0.043 . 1 . . . . A 6804 ARG NE . 34739 1 948 . 1 . 1 78 78 HIS H H 1 7.593 0.002 . 1 . . . . A 6805 HIS H . 34739 1 949 . 1 . 1 78 78 HIS HA H 1 4.256 0.005 . 1 . . . . A 6805 HIS HA . 34739 1 950 . 1 . 1 78 78 HIS HB2 H 1 2.066 0.004 . 2 . . . . A 6805 HIS HB2 . 34739 1 951 . 1 . 1 78 78 HIS HB3 H 1 2.950 0.003 . 2 . . . . A 6805 HIS HB3 . 34739 1 952 . 1 . 1 78 78 HIS HD2 H 1 6.048 0.003 . 1 . . . . A 6805 HIS HD2 . 34739 1 953 . 1 . 1 78 78 HIS HE1 H 1 7.874 0.001 . 1 . . . . A 6805 HIS HE1 . 34739 1 954 . 1 . 1 78 78 HIS C C 13 177.873 0.000 . 1 . . . . A 6805 HIS C . 34739 1 955 . 1 . 1 78 78 HIS CA C 13 58.829 0.041 . 1 . . . . A 6805 HIS CA . 34739 1 956 . 1 . 1 78 78 HIS CB C 13 27.757 0.058 . 1 . . . . A 6805 HIS CB . 34739 1 957 . 1 . 1 78 78 HIS CD2 C 13 121.237 0.000 . 1 . . . . A 6805 HIS CD2 . 34739 1 958 . 1 . 1 78 78 HIS CE1 C 13 139.247 0.004 . 1 . . . . A 6805 HIS CE1 . 34739 1 959 . 1 . 1 78 78 HIS N N 15 118.697 0.020 . 1 . . . . A 6805 HIS N . 34739 1 960 . 1 . 1 78 78 HIS ND1 N 15 191.790 0.000 . 1 . . . . A 6805 HIS ND1 . 34739 1 961 . 1 . 1 78 78 HIS NE2 N 15 204.565 0.013 . 1 . . . . A 6805 HIS NE2 . 34739 1 962 . 1 . 1 79 79 ILE H H 1 7.936 0.003 . 1 . . . . A 6806 ILE H . 34739 1 963 . 1 . 1 79 79 ILE HA H 1 3.096 0.004 . 1 . . . . A 6806 ILE HA . 34739 1 964 . 1 . 1 79 79 ILE HB H 1 1.781 0.002 . 1 . . . . A 6806 ILE HB . 34739 1 965 . 1 . 1 79 79 ILE HG12 H 1 0.919 0.004 . 2 . . . . A 6806 ILE HG12 . 34739 1 966 . 1 . 1 79 79 ILE HG13 H 1 0.995 0.009 . 2 . . . . A 6806 ILE HG13 . 34739 1 967 . 1 . 1 79 79 ILE HG21 H 1 0.253 0.005 . 1 . . . . A 6806 ILE HG21 . 34739 1 968 . 1 . 1 79 79 ILE HG22 H 1 0.253 0.005 . 1 . . . . A 6806 ILE HG22 . 34739 1 969 . 1 . 1 79 79 ILE HG23 H 1 0.253 0.005 . 1 . . . . A 6806 ILE HG23 . 34739 1 970 . 1 . 1 79 79 ILE HD11 H 1 0.311 0.004 . 1 . . . . A 6806 ILE HD11 . 34739 1 971 . 1 . 1 79 79 ILE HD12 H 1 0.311 0.004 . 1 . . . . A 6806 ILE HD12 . 34739 1 972 . 1 . 1 79 79 ILE HD13 H 1 0.311 0.004 . 1 . . . . A 6806 ILE HD13 . 34739 1 973 . 1 . 1 79 79 ILE C C 13 177.239 0.000 . 1 . . . . A 6806 ILE C . 34739 1 974 . 1 . 1 79 79 ILE CA C 13 63.462 0.034 . 1 . . . . A 6806 ILE CA . 34739 1 975 . 1 . 1 79 79 ILE CB C 13 35.690 0.100 . 1 . . . . A 6806 ILE CB . 34739 1 976 . 1 . 1 79 79 ILE CG1 C 13 26.985 0.118 . 1 . . . . A 6806 ILE CG1 . 34739 1 977 . 1 . 1 79 79 ILE CG2 C 13 17.113 0.039 . 1 . . . . A 6806 ILE CG2 . 34739 1 978 . 1 . 1 79 79 ILE CD1 C 13 11.463 0.047 . 1 . . . . A 6806 ILE CD1 . 34739 1 979 . 1 . 1 79 79 ILE N N 15 120.319 0.062 . 1 . . . . A 6806 ILE N . 34739 1 980 . 1 . 1 80 80 ALA H H 1 8.044 0.006 . 1 . . . . A 6807 ALA H . 34739 1 981 . 1 . 1 80 80 ALA HA H 1 3.697 0.007 . 1 . . . . A 6807 ALA HA . 34739 1 982 . 1 . 1 80 80 ALA HB1 H 1 1.370 0.006 . 1 . . . . A 6807 ALA HB1 . 34739 1 983 . 1 . 1 80 80 ALA HB2 H 1 1.370 0.006 . 1 . . . . A 6807 ALA HB2 . 34739 1 984 . 1 . 1 80 80 ALA HB3 H 1 1.370 0.006 . 1 . . . . A 6807 ALA HB3 . 34739 1 985 . 1 . 1 80 80 ALA C C 13 180.043 0.000 . 1 . . . . A 6807 ALA C . 34739 1 986 . 1 . 1 80 80 ALA CA C 13 55.568 0.041 . 1 . . . . A 6807 ALA CA . 34739 1 987 . 1 . 1 80 80 ALA CB C 13 18.062 0.044 . 1 . . . . A 6807 ALA CB . 34739 1 988 . 1 . 1 80 80 ALA N N 15 120.568 0.025 . 1 . . . . A 6807 ALA N . 34739 1 989 . 1 . 1 81 81 GLU H H 1 8.210 0.004 . 1 . . . . A 6808 GLU H . 34739 1 990 . 1 . 1 81 81 GLU HA H 1 4.014 0.005 . 1 . . . . A 6808 GLU HA . 34739 1 991 . 1 . 1 81 81 GLU HB2 H 1 1.998 0.007 . 2 . . . . A 6808 GLU HB2 . 34739 1 992 . 1 . 1 81 81 GLU HB3 H 1 2.056 0.009 . 2 . . . . A 6808 GLU HB3 . 34739 1 993 . 1 . 1 81 81 GLU HG2 H 1 2.252 0.004 . 2 . . . . A 6808 GLU HG2 . 34739 1 994 . 1 . 1 81 81 GLU HG3 H 1 2.415 0.006 . 2 . . . . A 6808 GLU HG3 . 34739 1 995 . 1 . 1 81 81 GLU C C 13 179.544 0.000 . 1 . . . . A 6808 GLU C . 34739 1 996 . 1 . 1 81 81 GLU CA C 13 58.815 0.101 . 1 . . . . A 6808 GLU CA . 34739 1 997 . 1 . 1 81 81 GLU CB C 13 29.495 0.112 . 1 . . . . A 6808 GLU CB . 34739 1 998 . 1 . 1 81 81 GLU CG C 13 36.508 0.060 . 1 . . . . A 6808 GLU CG . 34739 1 999 . 1 . 1 81 81 GLU N N 15 117.362 0.017 . 1 . . . . A 6808 GLU N . 34739 1 1000 . 1 . 1 82 82 SER H H 1 7.749 0.005 . 1 . . . . A 6809 SER H . 34739 1 1001 . 1 . 1 82 82 SER HA H 1 4.178 0.002 . 1 . . . . A 6809 SER HA . 34739 1 1002 . 1 . 1 82 82 SER HB2 H 1 3.681 0.003 . 2 . . . . A 6809 SER HB2 . 34739 1 1003 . 1 . 1 82 82 SER HB3 H 1 3.732 0.006 . 2 . . . . A 6809 SER HB3 . 34739 1 1004 . 1 . 1 82 82 SER C C 13 174.977 0.000 . 1 . . . . A 6809 SER C . 34739 1 1005 . 1 . 1 82 82 SER CA C 13 61.036 0.138 . 1 . . . . A 6809 SER CA . 34739 1 1006 . 1 . 1 82 82 SER CB C 13 63.048 0.096 . 1 . . . . A 6809 SER CB . 34739 1 1007 . 1 . 1 82 82 SER N N 15 115.951 0.014 . 1 . . . . A 6809 SER N . 34739 1 1008 . 1 . 1 83 83 LEU H H 1 7.513 0.004 . 1 . . . . A 6810 LEU H . 34739 1 1009 . 1 . 1 83 83 LEU HA H 1 4.174 0.003 . 1 . . . . A 6810 LEU HA . 34739 1 1010 . 1 . 1 83 83 LEU HB2 H 1 1.543 0.010 . 2 . . . . A 6810 LEU HB2 . 34739 1 1011 . 1 . 1 83 83 LEU HB3 H 1 1.543 0.010 . 2 . . . . A 6810 LEU HB3 . 34739 1 1012 . 1 . 1 83 83 LEU HG H 1 1.546 0.004 . 1 . . . . A 6810 LEU HG . 34739 1 1013 . 1 . 1 83 83 LEU HD11 H 1 0.622 0.002 . 1 . . . . A 6810 LEU HD11 . 34739 1 1014 . 1 . 1 83 83 LEU HD12 H 1 0.622 0.002 . 1 . . . . A 6810 LEU HD12 . 34739 1 1015 . 1 . 1 83 83 LEU HD13 H 1 0.622 0.002 . 1 . . . . A 6810 LEU HD13 . 34739 1 1016 . 1 . 1 83 83 LEU HD21 H 1 0.753 0.004 . 1 . . . . A 6810 LEU HD21 . 34739 1 1017 . 1 . 1 83 83 LEU HD22 H 1 0.753 0.004 . 1 . . . . A 6810 LEU HD22 . 34739 1 1018 . 1 . 1 83 83 LEU HD23 H 1 0.753 0.004 . 1 . . . . A 6810 LEU HD23 . 34739 1 1019 . 1 . 1 83 83 LEU C C 13 177.620 0.000 . 1 . . . . A 6810 LEU C . 34739 1 1020 . 1 . 1 83 83 LEU CA C 13 55.331 0.079 . 1 . . . . A 6810 LEU CA . 34739 1 1021 . 1 . 1 83 83 LEU CB C 13 42.775 0.086 . 1 . . . . A 6810 LEU CB . 34739 1 1022 . 1 . 1 83 83 LEU CG C 13 26.172 0.071 . 1 . . . . A 6810 LEU CG . 34739 1 1023 . 1 . 1 83 83 LEU CD1 C 13 26.117 0.039 . 1 . . . . A 6810 LEU CD1 . 34739 1 1024 . 1 . 1 83 83 LEU CD2 C 13 23.167 0.120 . 1 . . . . A 6810 LEU CD2 . 34739 1 1025 . 1 . 1 83 83 LEU N N 15 120.588 0.022 . 1 . . . . A 6810 LEU N . 34739 1 1026 . 1 . 1 84 84 GLY H H 1 7.779 0.004 . 1 . . . . A 6811 GLY H . 34739 1 1027 . 1 . 1 84 84 GLY HA2 H 1 3.906 0.003 . 2 . . . . A 6811 GLY HA2 . 34739 1 1028 . 1 . 1 84 84 GLY HA3 H 1 3.906 0.003 . 2 . . . . A 6811 GLY HA3 . 34739 1 1029 . 1 . 1 84 84 GLY C C 13 173.290 0.000 . 1 . . . . A 6811 GLY C . 34739 1 1030 . 1 . 1 84 84 GLY CA C 13 43.510 0.029 . 1 . . . . A 6811 GLY CA . 34739 1 1031 . 1 . 1 84 84 GLY N N 15 108.334 0.015 . 1 . . . . A 6811 GLY N . 34739 1 1032 . 1 . 1 85 85 ALA H H 1 7.793 0.002 . 1 . . . . A 6812 ALA H . 34739 1 1033 . 1 . 1 85 85 ALA HA H 1 4.109 0.005 . 1 . . . . A 6812 ALA HA . 34739 1 1034 . 1 . 1 85 85 ALA HB1 H 1 1.256 0.006 . 1 . . . . A 6812 ALA HB1 . 34739 1 1035 . 1 . 1 85 85 ALA HB2 H 1 1.256 0.006 . 1 . . . . A 6812 ALA HB2 . 34739 1 1036 . 1 . 1 85 85 ALA HB3 H 1 1.256 0.006 . 1 . . . . A 6812 ALA HB3 . 34739 1 1037 . 1 . 1 85 85 ALA CA C 13 53.601 0.045 . 1 . . . . A 6812 ALA CA . 34739 1 1038 . 1 . 1 85 85 ALA CB C 13 20.087 0.051 . 1 . . . . A 6812 ALA CB . 34739 1 1039 . 1 . 1 85 85 ALA N N 15 128.734 0.038 . 1 . . . . A 6812 ALA N . 34739 1 1040 . 2 . 2 1 1 PNS C28 C 13 73.972 0.004 . 1 . . . . A 6901 PNS C28 . 34739 1 1041 . 2 . 2 1 1 PNS H281 H 1 3.493 0.002 . 2 . . . . A 6901 PNS H281 . 34739 1 1042 . 2 . 2 1 1 PNS H282 H 1 3.750 0.005 . 2 . . . . A 6901 PNS H282 . 34739 1 1043 . 2 . 2 1 1 PNS C30 C 13 21.898 0.000 . 1 . . . . A 6901 PNS C30 . 34739 1 1044 . 2 . 2 1 1 PNS QH30 H 1 0.825 0.002 . 2 . . . . A 6901 PNS QH30 . 34739 1 1045 . 2 . 2 1 1 PNS QH31 H 1 0.910 0.002 . 2 . . . . A 6901 PNS QH31 . 34739 1 1046 . 2 . 2 1 1 PNS C32 C 13 77.349 0.000 . 1 . . . . A 6901 PNS C32 . 34739 1 1047 . 2 . 2 1 1 PNS H32 H 1 3.969 0.002 . 1 . . . . A 6901 PNS H32 . 34739 1 1048 . 2 . 2 1 1 PNS H36 H 1 8.034 0.001 . 1 . . . . A 6901 PNS H36 . 34739 1 1049 . 2 . 2 1 1 PNS C37 C 13 38.347 0.004 . 1 . . . . A 6901 PNS C37 . 34739 1 1050 . 2 . 2 1 1 PNS H371 H 1 3.490 0.006 . 2 . . . . A 6901 PNS H371 . 34739 1 1051 . 2 . 2 1 1 PNS H372 H 1 3.490 0.006 . 2 . . . . A 6901 PNS H372 . 34739 1 1052 . 2 . 2 1 1 PNS C38 C 13 38.081 0.003 . 1 . . . . A 6901 PNS C38 . 34739 1 1053 . 2 . 2 1 1 PNS H381 H 1 2.477 0.003 . 2 . . . . A 6901 PNS H381 . 34739 1 1054 . 2 . 2 1 1 PNS H382 H 1 2.477 0.003 . 2 . . . . A 6901 PNS H382 . 34739 1 1055 . 2 . 2 1 1 PNS H41 H 1 8.181 0.002 . 1 . . . . A 6901 PNS H41 . 34739 1 1056 . 2 . 2 1 1 PNS C42 C 13 45.156 0.010 . 1 . . . . A 6901 PNS C42 . 34739 1 1057 . 2 . 2 1 1 PNS H421 H 1 3.300 0.003 . 2 . . . . A 6901 PNS H421 . 34739 1 1058 . 2 . 2 1 1 PNS H422 H 1 3.300 0.003 . 2 . . . . A 6901 PNS H422 . 34739 1 1059 . 2 . 2 1 1 PNS C43 C 13 26.044 0.001 . 1 . . . . A 6901 PNS C43 . 34739 1 1060 . 2 . 2 1 1 PNS H431 H 1 2.585 0.002 . 2 . . . . A 6901 PNS H431 . 34739 1 1061 . 2 . 2 1 1 PNS H432 H 1 2.585 0.002 . 2 . . . . A 6901 PNS H432 . 34739 1 stop_ save_