data_34888 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34888 _Entry.Title ; Solution structure of NRPS holo-pcp3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-15 _Entry.Accession_date 2023-12-15 _Entry.Last_release_date 2024-01-30 _Entry.Original_release_date 2024-01-30 _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 B. Chagot B. . . . 34888 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PEPTIDYL CARRIER PROTEIN' . 34888 TRANSFERASE . 34888 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34888 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 314 34888 '15N chemical shifts' 74 34888 '1H chemical shifts' 518 34888 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 . . 2025-02-04 . original BMRB . 34888 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8RHM 'BMRB Entry Tracking System' 34888 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34888 _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 ; Solution structure of NRPS sulM pcp3 ; _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 B. Chagot B. . . . 34888 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34888 _Assembly.ID 1 _Assembly.Name 'Non-ribosomal peptide synthetase, putative' _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 . . . . . . 34888 1 2 unit_2 2 $entity_PNS B A no . . . . . . 34888 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34888 _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 ; GPGSRTPVELRLTEIFRDVL GHDAFGVLDDFFELGGDSFK AIRIAAKYGPPLEVTDIYDH PTIEALAAHLAR ; _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 72 _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 7889.886 _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 -3 GLY . 34888 1 2 -2 PRO . 34888 1 3 -1 GLY . 34888 1 4 0 SER . 34888 1 5 2638 ARG . 34888 1 6 2639 THR . 34888 1 7 2640 PRO . 34888 1 8 2641 VAL . 34888 1 9 2642 GLU . 34888 1 10 2643 LEU . 34888 1 11 2644 ARG . 34888 1 12 2645 LEU . 34888 1 13 2646 THR . 34888 1 14 2647 GLU . 34888 1 15 2648 ILE . 34888 1 16 2649 PHE . 34888 1 17 2650 ARG . 34888 1 18 2651 ASP . 34888 1 19 2652 VAL . 34888 1 20 2653 LEU . 34888 1 21 2654 GLY . 34888 1 22 2655 HIS . 34888 1 23 2656 ASP . 34888 1 24 2657 ALA . 34888 1 25 2658 PHE . 34888 1 26 2659 GLY . 34888 1 27 2660 VAL . 34888 1 28 2661 LEU . 34888 1 29 2662 ASP . 34888 1 30 2663 ASP . 34888 1 31 2664 PHE . 34888 1 32 2665 PHE . 34888 1 33 2666 GLU . 34888 1 34 2667 LEU . 34888 1 35 2668 GLY . 34888 1 36 2669 GLY . 34888 1 37 2670 ASP . 34888 1 38 2671 SER . 34888 1 39 2672 PHE . 34888 1 40 2673 LYS . 34888 1 41 2674 ALA . 34888 1 42 2675 ILE . 34888 1 43 2676 ARG . 34888 1 44 2677 ILE . 34888 1 45 2678 ALA . 34888 1 46 2679 ALA . 34888 1 47 2680 LYS . 34888 1 48 2681 TYR . 34888 1 49 2682 GLY . 34888 1 50 2683 PRO . 34888 1 51 2684 PRO . 34888 1 52 2685 LEU . 34888 1 53 2686 GLU . 34888 1 54 2687 VAL . 34888 1 55 2688 THR . 34888 1 56 2689 ASP . 34888 1 57 2690 ILE . 34888 1 58 2691 TYR . 34888 1 59 2692 ASP . 34888 1 60 2693 HIS . 34888 1 61 2694 PRO . 34888 1 62 2695 THR . 34888 1 63 2696 ILE . 34888 1 64 2697 GLU . 34888 1 65 2698 ALA . 34888 1 66 2699 LEU . 34888 1 67 2700 ALA . 34888 1 68 2701 ALA . 34888 1 69 2702 HIS . 34888 1 70 2703 LEU . 34888 1 71 2704 ALA . 34888 1 72 2705 ARG . 34888 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 34888 1 . PRO 2 2 34888 1 . GLY 3 3 34888 1 . SER 4 4 34888 1 . ARG 5 5 34888 1 . THR 6 6 34888 1 . PRO 7 7 34888 1 . VAL 8 8 34888 1 . GLU 9 9 34888 1 . LEU 10 10 34888 1 . ARG 11 11 34888 1 . LEU 12 12 34888 1 . THR 13 13 34888 1 . GLU 14 14 34888 1 . ILE 15 15 34888 1 . PHE 16 16 34888 1 . ARG 17 17 34888 1 . ASP 18 18 34888 1 . VAL 19 19 34888 1 . LEU 20 20 34888 1 . GLY 21 21 34888 1 . HIS 22 22 34888 1 . ASP 23 23 34888 1 . ALA 24 24 34888 1 . PHE 25 25 34888 1 . GLY 26 26 34888 1 . VAL 27 27 34888 1 . LEU 28 28 34888 1 . ASP 29 29 34888 1 . ASP 30 30 34888 1 . PHE 31 31 34888 1 . PHE 32 32 34888 1 . GLU 33 33 34888 1 . LEU 34 34 34888 1 . GLY 35 35 34888 1 . GLY 36 36 34888 1 . ASP 37 37 34888 1 . SER 38 38 34888 1 . PHE 39 39 34888 1 . LYS 40 40 34888 1 . ALA 41 41 34888 1 . ILE 42 42 34888 1 . ARG 43 43 34888 1 . ILE 44 44 34888 1 . ALA 45 45 34888 1 . ALA 46 46 34888 1 . LYS 47 47 34888 1 . TYR 48 48 34888 1 . GLY 49 49 34888 1 . PRO 50 50 34888 1 . PRO 51 51 34888 1 . LEU 52 52 34888 1 . GLU 53 53 34888 1 . VAL 54 54 34888 1 . THR 55 55 34888 1 . ASP 56 56 34888 1 . ILE 57 57 34888 1 . TYR 58 58 34888 1 . ASP 59 59 34888 1 . HIS 60 60 34888 1 . PRO 61 61 34888 1 . THR 62 62 34888 1 . ILE 63 63 34888 1 . GLU 64 64 34888 1 . ALA 65 65 34888 1 . LEU 66 66 34888 1 . ALA 67 67 34888 1 . ALA 68 68 34888 1 . HIS 69 69 34888 1 . LEU 70 70 34888 1 . ALA 71 71 34888 1 . ARG 72 72 34888 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 34888 _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 34888 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 34888 2 PNS 'Three letter code' 34888 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 34888 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 34888 _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 . 271848 . . 'Burkholderia thailandensis E264' 'Burkholderia thailandensis E264' . . Bacteria . Burkholderia thailandensis E264 . . . . . . . . . . BTH_I1956 . 34888 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 34888 _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' . . 562 Escherichia coli . . . . . . . . . . 34888 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 34888 _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 34888 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34888 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 34888 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 34888 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 34888 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 34888 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 34888 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 34888 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 34888 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 . 34888 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 N N . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 34888 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 N N . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 34888 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 34888 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 N N . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 34888 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 N N . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 34888 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 N N . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 34888 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 N N . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 34888 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 N N . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 34888 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 N N . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 34888 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 N N . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 34888 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 N N . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 34888 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 N N . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 34888 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 N N . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 34888 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 N N . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 34888 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 N N . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 34888 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 N N . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 34888 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 N N . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 34888 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 N N . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 34888 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 N N . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 34888 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 N N . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 34888 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 N N . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 34888 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 N N . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 34888 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 34888 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 N N . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 34888 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 N N . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 34888 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 N N . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 34888 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 N N . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 34888 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 N N . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 34888 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 N N . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 34888 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 N N . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 34888 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 N N . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 34888 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 34888 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 34888 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 34888 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 N N . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 34888 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 N N . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 34888 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 N N . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 34888 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 N N . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 34888 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 34888 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 N N . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 34888 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 N N . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 34888 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 N N . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 34888 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 N N . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 34888 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 N N . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 34888 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 . 34888 PNS 2 . SING O23 HOP1 N N 2 . 34888 PNS 3 . SING P24 O25 N N 3 . 34888 PNS 4 . DOUB P24 O26 N N 4 . 34888 PNS 5 . SING P24 O27 N N 5 . 34888 PNS 6 . SING O25 HOP2 N N 6 . 34888 PNS 7 . SING O27 C28 N N 7 . 34888 PNS 8 . SING C28 C29 N N 8 . 34888 PNS 9 . SING C28 H282 N N 9 . 34888 PNS 10 . SING C28 H281 N N 10 . 34888 PNS 11 . SING C29 C30 N N 11 . 34888 PNS 12 . SING C29 C31 N N 12 . 34888 PNS 13 . SING C29 C32 N N 13 . 34888 PNS 14 . SING C30 H303 N N 14 . 34888 PNS 15 . SING C30 H302 N N 15 . 34888 PNS 16 . SING C30 H301 N N 16 . 34888 PNS 17 . SING C31 H313 N N 17 . 34888 PNS 18 . SING C31 H312 N N 18 . 34888 PNS 19 . SING C31 H311 N N 19 . 34888 PNS 20 . SING C32 O33 N N 20 . 34888 PNS 21 . SING C32 C34 N N 21 . 34888 PNS 22 . SING C32 H32 N N 22 . 34888 PNS 23 . SING O33 H33 N N 23 . 34888 PNS 24 . DOUB C34 O35 N N 24 . 34888 PNS 25 . SING C34 N36 N N 25 . 34888 PNS 26 . SING N36 C37 N N 26 . 34888 PNS 27 . SING N36 H36 N N 27 . 34888 PNS 28 . SING C37 C38 N N 28 . 34888 PNS 29 . SING C37 H372 N N 29 . 34888 PNS 30 . SING C37 H371 N N 30 . 34888 PNS 31 . SING C38 C39 N N 31 . 34888 PNS 32 . SING C38 H382 N N 32 . 34888 PNS 33 . SING C38 H381 N N 33 . 34888 PNS 34 . DOUB C39 O40 N N 34 . 34888 PNS 35 . SING C39 N41 N N 35 . 34888 PNS 36 . SING N41 C42 N N 36 . 34888 PNS 37 . SING N41 H41 N N 37 . 34888 PNS 38 . SING C42 C43 N N 38 . 34888 PNS 39 . SING C42 H422 N N 39 . 34888 PNS 40 . SING C42 H421 N N 40 . 34888 PNS 41 . SING C43 S44 N N 41 . 34888 PNS 42 . SING C43 H431 N N 42 . 34888 PNS 43 . SING C43 H432 N N 43 . 34888 PNS 44 . SING S44 H44 N N 44 . 34888 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34888 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM [U-100% 13C; U-100% 15N] pcp3, 100 mM sodium phosphate, 2 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 pcp3 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 34888 1 2 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 34888 1 3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 34888 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 34888 _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' 0.1 . M 34888 1 pH 7 . pH 34888 1 pressure 1 . atm 34888 1 temperature 298 . K 34888 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34888 _Software.ID 1 _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' . . 34888 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34888 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34888 _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' . . 34888 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34888 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34888 _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 W, Tonelli M, Markley JL' . . 34888 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34888 3 'peak picking' . 34888 3 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 34888 _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 34888 _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 . . . 34888 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 34888 _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-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 6 '3D CB(CGCD)HE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 7 '3D CB(CGCD)HD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 11 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 12 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 1 13 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34888 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 34888 _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 internal indirect 0.251449530 . . . . . 34888 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34888 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34888 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 34888 _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-13C HSQC' . . . 34888 1 2 '2D 1H-15N HSQC' . . . 34888 1 3 '3D HNCA' . . . 34888 1 4 '3D HNCACB' . . . 34888 1 5 '3D CBCA(CO)NH' . . . 34888 1 6 '3D CB(CGCD)HE' . . . 34888 1 7 '3D CB(CGCD)HD' . . . 34888 1 8 '3D 1H-15N NOESY' . . . 34888 1 9 '3D 1H-13C NOESY' . . . 34888 1 10 '3D HCCH-TOCSY' . . . 34888 1 11 '3D CCH-TOCSY' . . . 34888 1 12 '3D HNCO' . . . 34888 1 13 '3D HNHA' . . . 34888 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 3.934 0.000 . 2 . . . . A -3 GLY HA2 . 34888 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.934 0.000 . 2 . . . . A -3 GLY HA3 . 34888 1 3 . 1 . 1 1 1 GLY CA C 13 43.402 0.000 . 1 . . . . A -3 GLY CA . 34888 1 4 . 1 . 1 2 2 PRO HA H 1 4.431 0.002 . 1 . . . . A -2 PRO HA . 34888 1 5 . 1 . 1 2 2 PRO HB2 H 1 1.968 0.007 . 2 . . . . A -2 PRO HB2 . 34888 1 6 . 1 . 1 2 2 PRO HB3 H 1 2.274 0.004 . 2 . . . . A -2 PRO HB3 . 34888 1 7 . 1 . 1 2 2 PRO HG2 H 1 1.988 0.009 . 2 . . . . A -2 PRO HG2 . 34888 1 8 . 1 . 1 2 2 PRO HG3 H 1 1.988 0.009 . 2 . . . . A -2 PRO HG3 . 34888 1 9 . 1 . 1 2 2 PRO HD2 H 1 3.549 0.008 . 2 . . . . A -2 PRO HD2 . 34888 1 10 . 1 . 1 2 2 PRO HD3 H 1 3.549 0.008 . 2 . . . . A -2 PRO HD3 . 34888 1 11 . 1 . 1 2 2 PRO CA C 13 63.554 0.008 . 1 . . . . A -2 PRO CA . 34888 1 12 . 1 . 1 2 2 PRO CB C 13 32.152 0.020 . 1 . . . . A -2 PRO CB . 34888 1 13 . 1 . 1 2 2 PRO CG C 13 27.075 0.029 . 1 . . . . A -2 PRO CG . 34888 1 14 . 1 . 1 2 2 PRO CD C 13 49.662 0.013 . 1 . . . . A -2 PRO CD . 34888 1 15 . 1 . 1 3 3 GLY HA2 H 1 3.963 0.000 . 2 . . . . A -1 GLY HA2 . 34888 1 16 . 1 . 1 3 3 GLY HA3 H 1 3.963 0.000 . 2 . . . . A -1 GLY HA3 . 34888 1 17 . 1 . 1 3 3 GLY C C 13 174.367 0.000 . 1 . . . . A -1 GLY C . 34888 1 18 . 1 . 1 3 3 GLY CA C 13 45.303 0.049 . 1 . . . . A -1 GLY CA . 34888 1 19 . 1 . 1 4 4 SER H H 1 8.174 0.003 . 1 . . . . A 0 SER H . 34888 1 20 . 1 . 1 4 4 SER HA H 1 4.419 0.006 . 1 . . . . A 0 SER HA . 34888 1 21 . 1 . 1 4 4 SER HB2 H 1 3.834 0.003 . 2 . . . . A 0 SER HB2 . 34888 1 22 . 1 . 1 4 4 SER HB3 H 1 3.834 0.003 . 2 . . . . A 0 SER HB3 . 34888 1 23 . 1 . 1 4 4 SER C C 13 174.796 0.000 . 1 . . . . A 0 SER C . 34888 1 24 . 1 . 1 4 4 SER CA C 13 58.589 0.048 . 1 . . . . A 0 SER CA . 34888 1 25 . 1 . 1 4 4 SER CB C 13 63.750 0.036 . 1 . . . . A 0 SER CB . 34888 1 26 . 1 . 1 4 4 SER N N 15 115.725 0.014 . 1 . . . . A 0 SER N . 34888 1 27 . 1 . 1 5 5 ARG H H 1 8.503 0.005 . 1 . . . . A 2638 ARG H . 34888 1 28 . 1 . 1 5 5 ARG HA H 1 4.405 0.003 . 1 . . . . A 2638 ARG HA . 34888 1 29 . 1 . 1 5 5 ARG HB2 H 1 1.838 0.004 . 2 . . . . A 2638 ARG HB2 . 34888 1 30 . 1 . 1 5 5 ARG HB3 H 1 1.746 0.008 . 2 . . . . A 2638 ARG HB3 . 34888 1 31 . 1 . 1 5 5 ARG HG2 H 1 1.625 0.006 . 2 . . . . A 2638 ARG HG2 . 34888 1 32 . 1 . 1 5 5 ARG HG3 H 1 1.625 0.006 . 2 . . . . A 2638 ARG HG3 . 34888 1 33 . 1 . 1 5 5 ARG HD2 H 1 3.102 0.005 . 2 . . . . A 2638 ARG HD2 . 34888 1 34 . 1 . 1 5 5 ARG HD3 H 1 3.102 0.005 . 2 . . . . A 2638 ARG HD3 . 34888 1 35 . 1 . 1 5 5 ARG C C 13 176.947 0.000 . 1 . . . . A 2638 ARG C . 34888 1 36 . 1 . 1 5 5 ARG CA C 13 56.372 0.049 . 1 . . . . A 2638 ARG CA . 34888 1 37 . 1 . 1 5 5 ARG CB C 13 31.204 0.031 . 1 . . . . A 2638 ARG CB . 34888 1 38 . 1 . 1 5 5 ARG CG C 13 27.021 0.018 . 1 . . . . A 2638 ARG CG . 34888 1 39 . 1 . 1 5 5 ARG CD C 13 43.406 0.030 . 1 . . . . A 2638 ARG CD . 34888 1 40 . 1 . 1 5 5 ARG N N 15 122.258 0.018 . 1 . . . . A 2638 ARG N . 34888 1 41 . 1 . 1 6 6 THR H H 1 8.456 0.004 . 1 . . . . A 2639 THR H . 34888 1 42 . 1 . 1 6 6 THR HA H 1 4.446 0.006 . 1 . . . . A 2639 THR HA . 34888 1 43 . 1 . 1 6 6 THR HB H 1 4.502 0.008 . 1 . . . . A 2639 THR HB . 34888 1 44 . 1 . 1 6 6 THR HG21 H 1 1.249 0.003 . 1 . . . . A 2639 THR HG21 . 34888 1 45 . 1 . 1 6 6 THR HG22 H 1 1.249 0.003 . 1 . . . . A 2639 THR HG22 . 34888 1 46 . 1 . 1 6 6 THR HG23 H 1 1.249 0.003 . 1 . . . . A 2639 THR HG23 . 34888 1 47 . 1 . 1 6 6 THR CA C 13 62.583 0.039 . 1 . . . . A 2639 THR CA . 34888 1 48 . 1 . 1 6 6 THR CB C 13 68.179 0.042 . 1 . . . . A 2639 THR CB . 34888 1 49 . 1 . 1 6 6 THR CG2 C 13 21.956 0.024 . 1 . . . . A 2639 THR CG2 . 34888 1 50 . 1 . 1 6 6 THR N N 15 115.075 0.011 . 1 . . . . A 2639 THR N . 34888 1 51 . 1 . 1 7 7 PRO HA H 1 4.253 0.003 . 1 . . . . A 2640 PRO HA . 34888 1 52 . 1 . 1 7 7 PRO HB2 H 1 1.940 0.007 . 2 . . . . A 2640 PRO HB2 . 34888 1 53 . 1 . 1 7 7 PRO HB3 H 1 2.384 0.003 . 2 . . . . A 2640 PRO HB3 . 34888 1 54 . 1 . 1 7 7 PRO HG2 H 1 2.147 0.004 . 2 . . . . A 2640 PRO HG2 . 34888 1 55 . 1 . 1 7 7 PRO HG3 H 1 2.013 0.006 . 2 . . . . A 2640 PRO HG3 . 34888 1 56 . 1 . 1 7 7 PRO HD2 H 1 3.827 0.004 . 2 . . . . A 2640 PRO HD2 . 34888 1 57 . 1 . 1 7 7 PRO HD3 H 1 3.827 0.004 . 2 . . . . A 2640 PRO HD3 . 34888 1 58 . 1 . 1 7 7 PRO C C 13 179.557 0.000 . 1 . . . . A 2640 PRO C . 34888 1 59 . 1 . 1 7 7 PRO CA C 13 65.775 0.039 . 1 . . . . A 2640 PRO CA . 34888 1 60 . 1 . 1 7 7 PRO CB C 13 31.753 0.033 . 1 . . . . A 2640 PRO CB . 34888 1 61 . 1 . 1 7 7 PRO CG C 13 28.058 0.028 . 1 . . . . A 2640 PRO CG . 34888 1 62 . 1 . 1 7 7 PRO CD C 13 50.341 0.026 . 1 . . . . A 2640 PRO CD . 34888 1 63 . 1 . 1 8 8 VAL H H 1 7.453 0.003 . 1 . . . . A 2641 VAL H . 34888 1 64 . 1 . 1 8 8 VAL HA H 1 3.798 0.002 . 1 . . . . A 2641 VAL HA . 34888 1 65 . 1 . 1 8 8 VAL HB H 1 2.012 0.004 . 1 . . . . A 2641 VAL HB . 34888 1 66 . 1 . 1 8 8 VAL HG11 H 1 1.032 0.004 . 2 . . . . A 2641 VAL HG11 . 34888 1 67 . 1 . 1 8 8 VAL HG12 H 1 1.032 0.004 . 2 . . . . A 2641 VAL HG12 . 34888 1 68 . 1 . 1 8 8 VAL HG13 H 1 1.032 0.004 . 2 . . . . A 2641 VAL HG13 . 34888 1 69 . 1 . 1 8 8 VAL HG21 H 1 1.059 0.004 . 2 . . . . A 2641 VAL HG21 . 34888 1 70 . 1 . 1 8 8 VAL HG22 H 1 1.059 0.004 . 2 . . . . A 2641 VAL HG22 . 34888 1 71 . 1 . 1 8 8 VAL HG23 H 1 1.059 0.004 . 2 . . . . A 2641 VAL HG23 . 34888 1 72 . 1 . 1 8 8 VAL C C 13 177.844 0.000 . 1 . . . . A 2641 VAL C . 34888 1 73 . 1 . 1 8 8 VAL CA C 13 66.472 0.031 . 1 . . . . A 2641 VAL CA . 34888 1 74 . 1 . 1 8 8 VAL CB C 13 32.204 0.046 . 1 . . . . A 2641 VAL CB . 34888 1 75 . 1 . 1 8 8 VAL CG1 C 13 21.865 0.042 . 1 . . . . A 2641 VAL CG1 . 34888 1 76 . 1 . 1 8 8 VAL CG2 C 13 22.373 0.069 . 1 . . . . A 2641 VAL CG2 . 34888 1 77 . 1 . 1 8 8 VAL N N 15 118.272 0.016 . 1 . . . . A 2641 VAL N . 34888 1 78 . 1 . 1 9 9 GLU H H 1 8.012 0.004 . 1 . . . . A 2642 GLU H . 34888 1 79 . 1 . 1 9 9 GLU HA H 1 3.597 0.002 . 1 . . . . A 2642 GLU HA . 34888 1 80 . 1 . 1 9 9 GLU HB2 H 1 1.717 0.007 . 2 . . . . A 2642 GLU HB2 . 34888 1 81 . 1 . 1 9 9 GLU HB3 H 1 2.305 0.007 . 2 . . . . A 2642 GLU HB3 . 34888 1 82 . 1 . 1 9 9 GLU HG2 H 1 1.864 0.007 . 2 . . . . A 2642 GLU HG2 . 34888 1 83 . 1 . 1 9 9 GLU HG3 H 1 2.227 0.005 . 2 . . . . A 2642 GLU HG3 . 34888 1 84 . 1 . 1 9 9 GLU C C 13 180.442 0.000 . 1 . . . . A 2642 GLU C . 34888 1 85 . 1 . 1 9 9 GLU CA C 13 60.250 0.040 . 1 . . . . A 2642 GLU CA . 34888 1 86 . 1 . 1 9 9 GLU CB C 13 30.296 0.025 . 1 . . . . A 2642 GLU CB . 34888 1 87 . 1 . 1 9 9 GLU CG C 13 37.737 0.018 . 1 . . . . A 2642 GLU CG . 34888 1 88 . 1 . 1 9 9 GLU N N 15 119.599 0.024 . 1 . . . . A 2642 GLU N . 34888 1 89 . 1 . 1 10 10 LEU H H 1 8.464 0.003 . 1 . . . . A 2643 LEU H . 34888 1 90 . 1 . 1 10 10 LEU HA H 1 4.000 0.005 . 1 . . . . A 2643 LEU HA . 34888 1 91 . 1 . 1 10 10 LEU HB2 H 1 1.772 0.004 . 2 . . . . A 2643 LEU HB2 . 34888 1 92 . 1 . 1 10 10 LEU HB3 H 1 1.604 0.003 . 2 . . . . A 2643 LEU HB3 . 34888 1 93 . 1 . 1 10 10 LEU HG H 1 1.637 0.008 . 1 . . . . A 2643 LEU HG . 34888 1 94 . 1 . 1 10 10 LEU HD11 H 1 0.835 0.006 . 2 . . . . A 2643 LEU HD11 . 34888 1 95 . 1 . 1 10 10 LEU HD12 H 1 0.835 0.006 . 2 . . . . A 2643 LEU HD12 . 34888 1 96 . 1 . 1 10 10 LEU HD13 H 1 0.835 0.006 . 2 . . . . A 2643 LEU HD13 . 34888 1 97 . 1 . 1 10 10 LEU HD21 H 1 0.829 0.002 . 2 . . . . A 2643 LEU HD21 . 34888 1 98 . 1 . 1 10 10 LEU HD22 H 1 0.829 0.002 . 2 . . . . A 2643 LEU HD22 . 34888 1 99 . 1 . 1 10 10 LEU HD23 H 1 0.829 0.002 . 2 . . . . A 2643 LEU HD23 . 34888 1 100 . 1 . 1 10 10 LEU C C 13 179.127 0.000 . 1 . . . . A 2643 LEU C . 34888 1 101 . 1 . 1 10 10 LEU CA C 13 58.449 0.045 . 1 . . . . A 2643 LEU CA . 34888 1 102 . 1 . 1 10 10 LEU CB C 13 41.499 0.025 . 1 . . . . A 2643 LEU CB . 34888 1 103 . 1 . 1 10 10 LEU CG C 13 26.813 0.025 . 1 . . . . A 2643 LEU CG . 34888 1 104 . 1 . 1 10 10 LEU CD1 C 13 23.342 0.029 . 1 . . . . A 2643 LEU CD1 . 34888 1 105 . 1 . 1 10 10 LEU CD2 C 13 24.793 0.073 . 1 . . . . A 2643 LEU CD2 . 34888 1 106 . 1 . 1 10 10 LEU N N 15 121.270 0.016 . 1 . . . . A 2643 LEU N . 34888 1 107 . 1 . 1 11 11 ARG H H 1 7.982 0.002 . 1 . . . . A 2644 ARG H . 34888 1 108 . 1 . 1 11 11 ARG HA H 1 4.229 0.005 . 1 . . . . A 2644 ARG HA . 34888 1 109 . 1 . 1 11 11 ARG HB2 H 1 1.983 0.004 . 2 . . . . A 2644 ARG HB2 . 34888 1 110 . 1 . 1 11 11 ARG HB3 H 1 2.074 0.006 . 2 . . . . A 2644 ARG HB3 . 34888 1 111 . 1 . 1 11 11 ARG HG2 H 1 1.677 0.005 . 2 . . . . A 2644 ARG HG2 . 34888 1 112 . 1 . 1 11 11 ARG HG3 H 1 1.740 0.009 . 2 . . . . A 2644 ARG HG3 . 34888 1 113 . 1 . 1 11 11 ARG HD2 H 1 3.068 0.008 . 2 . . . . A 2644 ARG HD2 . 34888 1 114 . 1 . 1 11 11 ARG HD3 H 1 3.287 0.004 . 2 . . . . A 2644 ARG HD3 . 34888 1 115 . 1 . 1 11 11 ARG C C 13 179.299 0.000 . 1 . . . . A 2644 ARG C . 34888 1 116 . 1 . 1 11 11 ARG CA C 13 59.121 0.025 . 1 . . . . A 2644 ARG CA . 34888 1 117 . 1 . 1 11 11 ARG CB C 13 30.178 0.041 . 1 . . . . A 2644 ARG CB . 34888 1 118 . 1 . 1 11 11 ARG CG C 13 27.741 0.018 . 1 . . . . A 2644 ARG CG . 34888 1 119 . 1 . 1 11 11 ARG CD C 13 43.346 0.034 . 1 . . . . A 2644 ARG CD . 34888 1 120 . 1 . 1 11 11 ARG N N 15 121.298 0.023 . 1 . . . . A 2644 ARG N . 34888 1 121 . 1 . 1 12 12 LEU H H 1 8.704 0.003 . 1 . . . . A 2645 LEU H . 34888 1 122 . 1 . 1 12 12 LEU HA H 1 4.080 0.004 . 1 . . . . A 2645 LEU HA . 34888 1 123 . 1 . 1 12 12 LEU HB2 H 1 1.016 0.006 . 2 . . . . A 2645 LEU HB2 . 34888 1 124 . 1 . 1 12 12 LEU HB3 H 1 1.909 0.003 . 2 . . . . A 2645 LEU HB3 . 34888 1 125 . 1 . 1 12 12 LEU HG H 1 1.814 0.005 . 1 . . . . A 2645 LEU HG . 34888 1 126 . 1 . 1 12 12 LEU HD11 H 1 0.630 0.006 . 2 . . . . A 2645 LEU HD11 . 34888 1 127 . 1 . 1 12 12 LEU HD12 H 1 0.630 0.006 . 2 . . . . A 2645 LEU HD12 . 34888 1 128 . 1 . 1 12 12 LEU HD13 H 1 0.630 0.006 . 2 . . . . A 2645 LEU HD13 . 34888 1 129 . 1 . 1 12 12 LEU HD21 H 1 0.563 0.006 . 2 . . . . A 2645 LEU HD21 . 34888 1 130 . 1 . 1 12 12 LEU HD22 H 1 0.563 0.006 . 2 . . . . A 2645 LEU HD22 . 34888 1 131 . 1 . 1 12 12 LEU HD23 H 1 0.563 0.006 . 2 . . . . A 2645 LEU HD23 . 34888 1 132 . 1 . 1 12 12 LEU C C 13 178.412 0.000 . 1 . . . . A 2645 LEU C . 34888 1 133 . 1 . 1 12 12 LEU CA C 13 58.210 0.024 . 1 . . . . A 2645 LEU CA . 34888 1 134 . 1 . 1 12 12 LEU CB C 13 42.838 0.032 . 1 . . . . A 2645 LEU CB . 34888 1 135 . 1 . 1 12 12 LEU CG C 13 26.931 0.041 . 1 . . . . A 2645 LEU CG . 34888 1 136 . 1 . 1 12 12 LEU CD1 C 13 26.871 0.032 . 1 . . . . A 2645 LEU CD1 . 34888 1 137 . 1 . 1 12 12 LEU CD2 C 13 22.758 0.030 . 1 . . . . A 2645 LEU CD2 . 34888 1 138 . 1 . 1 12 12 LEU N N 15 117.150 0.011 . 1 . . . . A 2645 LEU N . 34888 1 139 . 1 . 1 13 13 THR H H 1 8.321 0.004 . 1 . . . . A 2646 THR H . 34888 1 140 . 1 . 1 13 13 THR HA H 1 4.434 0.007 . 1 . . . . A 2646 THR HA . 34888 1 141 . 1 . 1 13 13 THR HB H 1 3.769 0.005 . 1 . . . . A 2646 THR HB . 34888 1 142 . 1 . 1 13 13 THR HG21 H 1 1.148 0.004 . 1 . . . . A 2646 THR HG21 . 34888 1 143 . 1 . 1 13 13 THR HG22 H 1 1.148 0.004 . 1 . . . . A 2646 THR HG22 . 34888 1 144 . 1 . 1 13 13 THR HG23 H 1 1.148 0.004 . 1 . . . . A 2646 THR HG23 . 34888 1 145 . 1 . 1 13 13 THR C C 13 175.582 0.000 . 1 . . . . A 2646 THR C . 34888 1 146 . 1 . 1 13 13 THR CA C 13 68.527 0.021 . 1 . . . . A 2646 THR CA . 34888 1 147 . 1 . 1 13 13 THR CB C 13 68.539 0.020 . 1 . . . . A 2646 THR CB . 34888 1 148 . 1 . 1 13 13 THR CG2 C 13 20.508 0.043 . 1 . . . . A 2646 THR CG2 . 34888 1 149 . 1 . 1 13 13 THR N N 15 116.212 0.013 . 1 . . . . A 2646 THR N . 34888 1 150 . 1 . 1 14 14 GLU H H 1 7.722 0.002 . 1 . . . . A 2647 GLU H . 34888 1 151 . 1 . 1 14 14 GLU HA H 1 3.964 0.004 . 1 . . . . A 2647 GLU HA . 34888 1 152 . 1 . 1 14 14 GLU HB2 H 1 2.184 0.003 . 2 . . . . A 2647 GLU HB2 . 34888 1 153 . 1 . 1 14 14 GLU HB3 H 1 2.281 0.003 . 2 . . . . A 2647 GLU HB3 . 34888 1 154 . 1 . 1 14 14 GLU HG2 H 1 2.284 0.002 . 2 . . . . A 2647 GLU HG2 . 34888 1 155 . 1 . 1 14 14 GLU HG3 H 1 2.462 0.005 . 2 . . . . A 2647 GLU HG3 . 34888 1 156 . 1 . 1 14 14 GLU C C 13 179.053 0.000 . 1 . . . . A 2647 GLU C . 34888 1 157 . 1 . 1 14 14 GLU CA C 13 59.857 0.047 . 1 . . . . A 2647 GLU CA . 34888 1 158 . 1 . 1 14 14 GLU CB C 13 29.601 0.044 . 1 . . . . A 2647 GLU CB . 34888 1 159 . 1 . 1 14 14 GLU CG C 13 36.133 0.058 . 1 . . . . A 2647 GLU CG . 34888 1 160 . 1 . 1 14 14 GLU N N 15 120.399 0.010 . 1 . . . . A 2647 GLU N . 34888 1 161 . 1 . 1 15 15 ILE H H 1 7.978 0.004 . 1 . . . . A 2648 ILE H . 34888 1 162 . 1 . 1 15 15 ILE HA H 1 3.897 0.002 . 1 . . . . A 2648 ILE HA . 34888 1 163 . 1 . 1 15 15 ILE HB H 1 1.978 0.004 . 1 . . . . A 2648 ILE HB . 34888 1 164 . 1 . 1 15 15 ILE HG12 H 1 2.051 0.006 . 2 . . . . A 2648 ILE HG12 . 34888 1 165 . 1 . 1 15 15 ILE HG13 H 1 1.070 0.005 . 2 . . . . A 2648 ILE HG13 . 34888 1 166 . 1 . 1 15 15 ILE HG21 H 1 1.061 0.003 . 1 . . . . A 2648 ILE HG21 . 34888 1 167 . 1 . 1 15 15 ILE HG22 H 1 1.061 0.003 . 1 . . . . A 2648 ILE HG22 . 34888 1 168 . 1 . 1 15 15 ILE HG23 H 1 1.061 0.003 . 1 . . . . A 2648 ILE HG23 . 34888 1 169 . 1 . 1 15 15 ILE HD11 H 1 0.931 0.006 . 1 . . . . A 2648 ILE HD11 . 34888 1 170 . 1 . 1 15 15 ILE HD12 H 1 0.931 0.006 . 1 . . . . A 2648 ILE HD12 . 34888 1 171 . 1 . 1 15 15 ILE HD13 H 1 0.931 0.006 . 1 . . . . A 2648 ILE HD13 . 34888 1 172 . 1 . 1 15 15 ILE C C 13 177.913 0.000 . 1 . . . . A 2648 ILE C . 34888 1 173 . 1 . 1 15 15 ILE CA C 13 65.382 0.021 . 1 . . . . A 2648 ILE CA . 34888 1 174 . 1 . 1 15 15 ILE CB C 13 39.059 0.034 . 1 . . . . A 2648 ILE CB . 34888 1 175 . 1 . 1 15 15 ILE CG1 C 13 29.297 0.035 . 1 . . . . A 2648 ILE CG1 . 34888 1 176 . 1 . 1 15 15 ILE CG2 C 13 19.757 0.026 . 1 . . . . A 2648 ILE CG2 . 34888 1 177 . 1 . 1 15 15 ILE CD1 C 13 14.738 0.027 . 1 . . . . A 2648 ILE CD1 . 34888 1 178 . 1 . 1 15 15 ILE N N 15 119.840 0.064 . 1 . . . . A 2648 ILE N . 34888 1 179 . 1 . 1 16 16 PHE H H 1 9.562 0.003 . 1 . . . . A 2649 PHE H . 34888 1 180 . 1 . 1 16 16 PHE HA H 1 3.802 0.005 . 1 . . . . A 2649 PHE HA . 34888 1 181 . 1 . 1 16 16 PHE HB2 H 1 3.423 0.003 . 2 . . . . A 2649 PHE HB2 . 34888 1 182 . 1 . 1 16 16 PHE HB3 H 1 2.295 0.005 . 2 . . . . A 2649 PHE HB3 . 34888 1 183 . 1 . 1 16 16 PHE HD1 H 1 6.894 0.001 . 1 . . . . A 2649 PHE HD1 . 34888 1 184 . 1 . 1 16 16 PHE HD2 H 1 6.894 0.001 . 1 . . . . A 2649 PHE HD2 . 34888 1 185 . 1 . 1 16 16 PHE HE1 H 1 6.892 0.006 . 1 . . . . A 2649 PHE HE1 . 34888 1 186 . 1 . 1 16 16 PHE HE2 H 1 6.892 0.006 . 1 . . . . A 2649 PHE HE2 . 34888 1 187 . 1 . 1 16 16 PHE C C 13 178.133 0.000 . 1 . . . . A 2649 PHE C . 34888 1 188 . 1 . 1 16 16 PHE CA C 13 61.976 0.021 . 1 . . . . A 2649 PHE CA . 34888 1 189 . 1 . 1 16 16 PHE CB C 13 39.219 0.019 . 1 . . . . A 2649 PHE CB . 34888 1 190 . 1 . 1 16 16 PHE CD1 C 13 131.227 0.099 . 1 . . . . A 2649 PHE CD1 . 34888 1 191 . 1 . 1 16 16 PHE CE1 C 13 129.339 0.134 . 1 . . . . A 2649 PHE CE1 . 34888 1 192 . 1 . 1 16 16 PHE N N 15 121.544 0.023 . 1 . . . . A 2649 PHE N . 34888 1 193 . 1 . 1 17 17 ARG H H 1 8.466 0.002 . 1 . . . . A 2650 ARG H . 34888 1 194 . 1 . 1 17 17 ARG HA H 1 4.409 0.003 . 1 . . . . A 2650 ARG HA . 34888 1 195 . 1 . 1 17 17 ARG HB2 H 1 2.000 0.008 . 2 . . . . A 2650 ARG HB2 . 34888 1 196 . 1 . 1 17 17 ARG HB3 H 1 2.000 0.008 . 2 . . . . A 2650 ARG HB3 . 34888 1 197 . 1 . 1 17 17 ARG HG2 H 1 1.785 0.005 . 2 . . . . A 2650 ARG HG2 . 34888 1 198 . 1 . 1 17 17 ARG HG3 H 1 2.010 0.005 . 2 . . . . A 2650 ARG HG3 . 34888 1 199 . 1 . 1 17 17 ARG HD2 H 1 3.074 0.006 . 2 . . . . A 2650 ARG HD2 . 34888 1 200 . 1 . 1 17 17 ARG HD3 H 1 3.153 0.004 . 2 . . . . A 2650 ARG HD3 . 34888 1 201 . 1 . 1 17 17 ARG HE H 1 7.301 0.001 . 1 . . . . A 2650 ARG HE . 34888 1 202 . 1 . 1 17 17 ARG C C 13 179.577 0.000 . 1 . . . . A 2650 ARG C . 34888 1 203 . 1 . 1 17 17 ARG CA C 13 59.828 0.027 . 1 . . . . A 2650 ARG CA . 34888 1 204 . 1 . 1 17 17 ARG CB C 13 30.573 0.053 . 1 . . . . A 2650 ARG CB . 34888 1 205 . 1 . 1 17 17 ARG CG C 13 27.894 0.039 . 1 . . . . A 2650 ARG CG . 34888 1 206 . 1 . 1 17 17 ARG CD C 13 43.992 0.015 . 1 . . . . A 2650 ARG CD . 34888 1 207 . 1 . 1 17 17 ARG N N 15 117.776 0.008 . 1 . . . . A 2650 ARG N . 34888 1 208 . 1 . 1 17 17 ARG NE N 15 85.166 0.010 . 1 . . . . A 2650 ARG NE . 34888 1 209 . 1 . 1 18 18 ASP H H 1 7.637 0.003 . 1 . . . . A 2651 ASP H . 34888 1 210 . 1 . 1 18 18 ASP HA H 1 4.309 0.005 . 1 . . . . A 2651 ASP HA . 34888 1 211 . 1 . 1 18 18 ASP HB2 H 1 2.851 0.004 . 2 . . . . A 2651 ASP HB2 . 34888 1 212 . 1 . 1 18 18 ASP HB3 H 1 2.851 0.004 . 2 . . . . A 2651 ASP HB3 . 34888 1 213 . 1 . 1 18 18 ASP C C 13 178.184 0.000 . 1 . . . . A 2651 ASP C . 34888 1 214 . 1 . 1 18 18 ASP CA C 13 57.053 0.014 . 1 . . . . A 2651 ASP CA . 34888 1 215 . 1 . 1 18 18 ASP CB C 13 41.865 0.026 . 1 . . . . A 2651 ASP CB . 34888 1 216 . 1 . 1 18 18 ASP N N 15 119.423 0.016 . 1 . . . . A 2651 ASP N . 34888 1 217 . 1 . 1 19 19 VAL H H 1 8.298 0.004 . 1 . . . . A 2652 VAL H . 34888 1 218 . 1 . 1 19 19 VAL HA H 1 3.693 0.002 . 1 . . . . A 2652 VAL HA . 34888 1 219 . 1 . 1 19 19 VAL HB H 1 1.760 0.003 . 1 . . . . A 2652 VAL HB . 34888 1 220 . 1 . 1 19 19 VAL HG11 H 1 0.926 0.007 . 2 . . . . A 2652 VAL HG11 . 34888 1 221 . 1 . 1 19 19 VAL HG12 H 1 0.926 0.007 . 2 . . . . A 2652 VAL HG12 . 34888 1 222 . 1 . 1 19 19 VAL HG13 H 1 0.926 0.007 . 2 . . . . A 2652 VAL HG13 . 34888 1 223 . 1 . 1 19 19 VAL HG21 H 1 0.887 0.007 . 2 . . . . A 2652 VAL HG21 . 34888 1 224 . 1 . 1 19 19 VAL HG22 H 1 0.887 0.007 . 2 . . . . A 2652 VAL HG22 . 34888 1 225 . 1 . 1 19 19 VAL HG23 H 1 0.887 0.007 . 2 . . . . A 2652 VAL HG23 . 34888 1 226 . 1 . 1 19 19 VAL C C 13 177.952 0.000 . 1 . . . . A 2652 VAL C . 34888 1 227 . 1 . 1 19 19 VAL CA C 13 65.655 0.017 . 1 . . . . A 2652 VAL CA . 34888 1 228 . 1 . 1 19 19 VAL CB C 13 32.265 0.036 . 1 . . . . A 2652 VAL CB . 34888 1 229 . 1 . 1 19 19 VAL CG1 C 13 21.424 0.036 . 1 . . . . A 2652 VAL CG1 . 34888 1 230 . 1 . 1 19 19 VAL CG2 C 13 23.016 0.030 . 1 . . . . A 2652 VAL CG2 . 34888 1 231 . 1 . 1 19 19 VAL N N 15 117.077 0.038 . 1 . . . . A 2652 VAL N . 34888 1 232 . 1 . 1 20 20 LEU H H 1 8.980 0.002 . 1 . . . . A 2653 LEU H . 34888 1 233 . 1 . 1 20 20 LEU HA H 1 3.976 0.006 . 1 . . . . A 2653 LEU HA . 34888 1 234 . 1 . 1 20 20 LEU HB2 H 1 1.090 0.003 . 2 . . . . A 2653 LEU HB2 . 34888 1 235 . 1 . 1 20 20 LEU HB3 H 1 1.718 0.005 . 2 . . . . A 2653 LEU HB3 . 34888 1 236 . 1 . 1 20 20 LEU HG H 1 1.460 0.010 . 1 . . . . A 2653 LEU HG . 34888 1 237 . 1 . 1 20 20 LEU HD11 H 1 0.290 0.011 . 2 . . . . A 2653 LEU HD11 . 34888 1 238 . 1 . 1 20 20 LEU HD12 H 1 0.290 0.011 . 2 . . . . A 2653 LEU HD12 . 34888 1 239 . 1 . 1 20 20 LEU HD13 H 1 0.290 0.011 . 2 . . . . A 2653 LEU HD13 . 34888 1 240 . 1 . 1 20 20 LEU HD21 H 1 0.349 0.004 . 2 . . . . A 2653 LEU HD21 . 34888 1 241 . 1 . 1 20 20 LEU HD22 H 1 0.349 0.004 . 2 . . . . A 2653 LEU HD22 . 34888 1 242 . 1 . 1 20 20 LEU HD23 H 1 0.349 0.004 . 2 . . . . A 2653 LEU HD23 . 34888 1 243 . 1 . 1 20 20 LEU C C 13 178.848 0.000 . 1 . . . . A 2653 LEU C . 34888 1 244 . 1 . 1 20 20 LEU CA C 13 56.217 0.019 . 1 . . . . A 2653 LEU CA . 34888 1 245 . 1 . 1 20 20 LEU CB C 13 41.390 0.020 . 1 . . . . A 2653 LEU CB . 34888 1 246 . 1 . 1 20 20 LEU CG C 13 27.253 0.090 . 1 . . . . A 2653 LEU CG . 34888 1 247 . 1 . 1 20 20 LEU CD1 C 13 26.231 0.037 . 1 . . . . A 2653 LEU CD1 . 34888 1 248 . 1 . 1 20 20 LEU CD2 C 13 21.940 0.043 . 1 . . . . A 2653 LEU CD2 . 34888 1 249 . 1 . 1 20 20 LEU N N 15 116.964 0.007 . 1 . . . . A 2653 LEU N . 34888 1 250 . 1 . 1 21 21 GLY H H 1 7.684 0.007 . 1 . . . . A 2654 GLY H . 34888 1 251 . 1 . 1 21 21 GLY HA2 H 1 3.850 0.003 . 2 . . . . A 2654 GLY HA2 . 34888 1 252 . 1 . 1 21 21 GLY HA3 H 1 4.024 0.005 . 2 . . . . A 2654 GLY HA3 . 34888 1 253 . 1 . 1 21 21 GLY C C 13 173.230 0.000 . 1 . . . . A 2654 GLY C . 34888 1 254 . 1 . 1 21 21 GLY CA C 13 46.024 0.023 . 1 . . . . A 2654 GLY CA . 34888 1 255 . 1 . 1 21 21 GLY N N 15 106.046 0.020 . 1 . . . . A 2654 GLY N . 34888 1 256 . 1 . 1 22 22 HIS H H 1 7.454 0.006 . 1 . . . . A 2655 HIS H . 34888 1 257 . 1 . 1 22 22 HIS HA H 1 4.797 0.005 . 1 . . . . A 2655 HIS HA . 34888 1 258 . 1 . 1 22 22 HIS HB2 H 1 3.134 0.005 . 2 . . . . A 2655 HIS HB2 . 34888 1 259 . 1 . 1 22 22 HIS HB3 H 1 3.209 0.005 . 2 . . . . A 2655 HIS HB3 . 34888 1 260 . 1 . 1 22 22 HIS HD2 H 1 6.855 0.003 . 1 . . . . A 2655 HIS HD2 . 34888 1 261 . 1 . 1 22 22 HIS HE1 H 1 7.648 0.004 . 1 . . . . A 2655 HIS HE1 . 34888 1 262 . 1 . 1 22 22 HIS C C 13 172.621 0.000 . 1 . . . . A 2655 HIS C . 34888 1 263 . 1 . 1 22 22 HIS CA C 13 54.782 0.049 . 1 . . . . A 2655 HIS CA . 34888 1 264 . 1 . 1 22 22 HIS CB C 13 32.840 0.025 . 1 . . . . A 2655 HIS CB . 34888 1 265 . 1 . 1 22 22 HIS CD2 C 13 118.885 0.096 . 1 . . . . A 2655 HIS CD2 . 34888 1 266 . 1 . 1 22 22 HIS CE1 C 13 138.440 0.093 . 1 . . . . A 2655 HIS CE1 . 34888 1 267 . 1 . 1 22 22 HIS N N 15 116.128 0.011 . 1 . . . . A 2655 HIS N . 34888 1 268 . 1 . 1 22 22 HIS ND1 N 15 248.588 0.000 . 1 . . . . A 2655 HIS ND1 . 34888 1 269 . 1 . 1 22 22 HIS NE2 N 15 166.086 0.007 . 1 . . . . A 2655 HIS NE2 . 34888 1 270 . 1 . 1 23 23 ASP H H 1 8.243 0.003 . 1 . . . . A 2656 ASP H . 34888 1 271 . 1 . 1 23 23 ASP HA H 1 4.688 0.004 . 1 . . . . A 2656 ASP HA . 34888 1 272 . 1 . 1 23 23 ASP HB2 H 1 2.466 0.005 . 2 . . . . A 2656 ASP HB2 . 34888 1 273 . 1 . 1 23 23 ASP HB3 H 1 2.709 0.003 . 2 . . . . A 2656 ASP HB3 . 34888 1 274 . 1 . 1 23 23 ASP C C 13 177.196 0.000 . 1 . . . . A 2656 ASP C . 34888 1 275 . 1 . 1 23 23 ASP CA C 13 53.471 0.056 . 1 . . . . A 2656 ASP CA . 34888 1 276 . 1 . 1 23 23 ASP CB C 13 41.532 0.025 . 1 . . . . A 2656 ASP CB . 34888 1 277 . 1 . 1 23 23 ASP N N 15 117.550 0.045 . 1 . . . . A 2656 ASP N . 34888 1 278 . 1 . 1 24 24 ALA H H 1 9.787 0.003 . 1 . . . . A 2657 ALA H . 34888 1 279 . 1 . 1 24 24 ALA HA H 1 4.567 0.003 . 1 . . . . A 2657 ALA HA . 34888 1 280 . 1 . 1 24 24 ALA HB1 H 1 1.348 0.001 . 1 . . . . A 2657 ALA HB1 . 34888 1 281 . 1 . 1 24 24 ALA HB2 H 1 1.348 0.001 . 1 . . . . A 2657 ALA HB2 . 34888 1 282 . 1 . 1 24 24 ALA HB3 H 1 1.348 0.001 . 1 . . . . A 2657 ALA HB3 . 34888 1 283 . 1 . 1 24 24 ALA C C 13 176.219 0.000 . 1 . . . . A 2657 ALA C . 34888 1 284 . 1 . 1 24 24 ALA CA C 13 51.229 0.036 . 1 . . . . A 2657 ALA CA . 34888 1 285 . 1 . 1 24 24 ALA CB C 13 17.545 0.032 . 1 . . . . A 2657 ALA CB . 34888 1 286 . 1 . 1 24 24 ALA N N 15 129.147 0.008 . 1 . . . . A 2657 ALA N . 34888 1 287 . 1 . 1 25 25 PHE H H 1 7.540 0.003 . 1 . . . . A 2658 PHE H . 34888 1 288 . 1 . 1 25 25 PHE HA H 1 4.621 0.006 . 1 . . . . A 2658 PHE HA . 34888 1 289 . 1 . 1 25 25 PHE HB2 H 1 3.156 0.007 . 2 . . . . A 2658 PHE HB2 . 34888 1 290 . 1 . 1 25 25 PHE HB3 H 1 3.260 0.002 . 2 . . . . A 2658 PHE HB3 . 34888 1 291 . 1 . 1 25 25 PHE HD1 H 1 6.953 0.004 . 1 . . . . A 2658 PHE HD1 . 34888 1 292 . 1 . 1 25 25 PHE HD2 H 1 6.953 0.004 . 1 . . . . A 2658 PHE HD2 . 34888 1 293 . 1 . 1 25 25 PHE HE1 H 1 7.231 0.002 . 1 . . . . A 2658 PHE HE1 . 34888 1 294 . 1 . 1 25 25 PHE HE2 H 1 7.231 0.002 . 1 . . . . A 2658 PHE HE2 . 34888 1 295 . 1 . 1 25 25 PHE C C 13 173.960 0.000 . 1 . . . . A 2658 PHE C . 34888 1 296 . 1 . 1 25 25 PHE CA C 13 57.467 0.024 . 1 . . . . A 2658 PHE CA . 34888 1 297 . 1 . 1 25 25 PHE CB C 13 41.871 0.028 . 1 . . . . A 2658 PHE CB . 34888 1 298 . 1 . 1 25 25 PHE CD1 C 13 132.742 0.080 . 1 . . . . A 2658 PHE CD1 . 34888 1 299 . 1 . 1 25 25 PHE CE1 C 13 131.820 0.104 . 1 . . . . A 2658 PHE CE1 . 34888 1 300 . 1 . 1 25 25 PHE N N 15 117.395 0.018 . 1 . . . . A 2658 PHE N . 34888 1 301 . 1 . 1 26 26 GLY H H 1 9.302 0.003 . 1 . . . . A 2659 GLY H . 34888 1 302 . 1 . 1 26 26 GLY HA2 H 1 4.553 0.005 . 2 . . . . A 2659 GLY HA2 . 34888 1 303 . 1 . 1 26 26 GLY HA3 H 1 3.902 0.003 . 2 . . . . A 2659 GLY HA3 . 34888 1 304 . 1 . 1 26 26 GLY C C 13 176.393 0.000 . 1 . . . . A 2659 GLY C . 34888 1 305 . 1 . 1 26 26 GLY CA C 13 43.834 0.034 . 1 . . . . A 2659 GLY CA . 34888 1 306 . 1 . 1 26 26 GLY N N 15 112.495 0.014 . 1 . . . . A 2659 GLY N . 34888 1 307 . 1 . 1 27 27 VAL H H 1 8.290 0.005 . 1 . . . . A 2660 VAL H . 34888 1 308 . 1 . 1 27 27 VAL HA H 1 4.065 0.002 . 1 . . . . A 2660 VAL HA . 34888 1 309 . 1 . 1 27 27 VAL HB H 1 2.153 0.005 . 1 . . . . A 2660 VAL HB . 34888 1 310 . 1 . 1 27 27 VAL HG11 H 1 0.856 0.004 . 2 . . . . A 2660 VAL HG11 . 34888 1 311 . 1 . 1 27 27 VAL HG12 H 1 0.856 0.004 . 2 . . . . A 2660 VAL HG12 . 34888 1 312 . 1 . 1 27 27 VAL HG13 H 1 0.856 0.004 . 2 . . . . A 2660 VAL HG13 . 34888 1 313 . 1 . 1 27 27 VAL HG21 H 1 0.847 0.004 . 2 . . . . A 2660 VAL HG21 . 34888 1 314 . 1 . 1 27 27 VAL HG22 H 1 0.847 0.004 . 2 . . . . A 2660 VAL HG22 . 34888 1 315 . 1 . 1 27 27 VAL HG23 H 1 0.847 0.004 . 2 . . . . A 2660 VAL HG23 . 34888 1 316 . 1 . 1 27 27 VAL C C 13 174.650 0.000 . 1 . . . . A 2660 VAL C . 34888 1 317 . 1 . 1 27 27 VAL CA C 13 64.213 0.023 . 1 . . . . A 2660 VAL CA . 34888 1 318 . 1 . 1 27 27 VAL CB C 13 31.409 0.036 . 1 . . . . A 2660 VAL CB . 34888 1 319 . 1 . 1 27 27 VAL CG1 C 13 21.241 0.033 . 1 . . . . A 2660 VAL CG1 . 34888 1 320 . 1 . 1 27 27 VAL CG2 C 13 17.984 0.026 . 1 . . . . A 2660 VAL CG2 . 34888 1 321 . 1 . 1 27 27 VAL N N 15 111.528 0.025 . 1 . . . . A 2660 VAL N . 34888 1 322 . 1 . 1 28 28 LEU H H 1 8.247 0.006 . 1 . . . . A 2661 LEU H . 34888 1 323 . 1 . 1 28 28 LEU HA H 1 4.662 0.005 . 1 . . . . A 2661 LEU HA . 34888 1 324 . 1 . 1 28 28 LEU HB2 H 1 1.650 0.004 . 2 . . . . A 2661 LEU HB2 . 34888 1 325 . 1 . 1 28 28 LEU HB3 H 1 1.650 0.004 . 2 . . . . A 2661 LEU HB3 . 34888 1 326 . 1 . 1 28 28 LEU HG H 1 1.446 0.004 . 1 . . . . A 2661 LEU HG . 34888 1 327 . 1 . 1 28 28 LEU HD11 H 1 0.842 0.004 . 2 . . . . A 2661 LEU HD11 . 34888 1 328 . 1 . 1 28 28 LEU HD12 H 1 0.842 0.004 . 2 . . . . A 2661 LEU HD12 . 34888 1 329 . 1 . 1 28 28 LEU HD13 H 1 0.842 0.004 . 2 . . . . A 2661 LEU HD13 . 34888 1 330 . 1 . 1 28 28 LEU HD21 H 1 0.781 0.008 . 2 . . . . A 2661 LEU HD21 . 34888 1 331 . 1 . 1 28 28 LEU HD22 H 1 0.781 0.008 . 2 . . . . A 2661 LEU HD22 . 34888 1 332 . 1 . 1 28 28 LEU HD23 H 1 0.781 0.008 . 2 . . . . A 2661 LEU HD23 . 34888 1 333 . 1 . 1 28 28 LEU C C 13 177.435 0.000 . 1 . . . . A 2661 LEU C . 34888 1 334 . 1 . 1 28 28 LEU CA C 13 53.562 0.043 . 1 . . . . A 2661 LEU CA . 34888 1 335 . 1 . 1 28 28 LEU CB C 13 42.074 0.040 . 1 . . . . A 2661 LEU CB . 34888 1 336 . 1 . 1 28 28 LEU CG C 13 26.868 0.083 . 1 . . . . A 2661 LEU CG . 34888 1 337 . 1 . 1 28 28 LEU CD1 C 13 25.309 0.054 . 1 . . . . A 2661 LEU CD1 . 34888 1 338 . 1 . 1 28 28 LEU CD2 C 13 22.808 0.032 . 1 . . . . A 2661 LEU CD2 . 34888 1 339 . 1 . 1 28 28 LEU N N 15 116.495 0.018 . 1 . . . . A 2661 LEU N . 34888 1 340 . 1 . 1 29 29 ASP H H 1 6.954 0.008 . 1 . . . . A 2662 ASP H . 34888 1 341 . 1 . 1 29 29 ASP HA H 1 4.552 0.003 . 1 . . . . A 2662 ASP HA . 34888 1 342 . 1 . 1 29 29 ASP HB2 H 1 2.439 0.006 . 2 . . . . A 2662 ASP HB2 . 34888 1 343 . 1 . 1 29 29 ASP HB3 H 1 2.439 0.006 . 2 . . . . A 2662 ASP HB3 . 34888 1 344 . 1 . 1 29 29 ASP C C 13 174.739 0.000 . 1 . . . . A 2662 ASP C . 34888 1 345 . 1 . 1 29 29 ASP CA C 13 55.012 0.032 . 1 . . . . A 2662 ASP CA . 34888 1 346 . 1 . 1 29 29 ASP CB C 13 43.057 0.013 . 1 . . . . A 2662 ASP CB . 34888 1 347 . 1 . 1 29 29 ASP N N 15 119.874 0.016 . 1 . . . . A 2662 ASP N . 34888 1 348 . 1 . 1 30 30 ASP H H 1 8.762 0.003 . 1 . . . . A 2663 ASP H . 34888 1 349 . 1 . 1 30 30 ASP HA H 1 4.580 0.003 . 1 . . . . A 2663 ASP HA . 34888 1 350 . 1 . 1 30 30 ASP HB2 H 1 2.575 0.002 . 2 . . . . A 2663 ASP HB2 . 34888 1 351 . 1 . 1 30 30 ASP HB3 H 1 2.692 0.005 . 2 . . . . A 2663 ASP HB3 . 34888 1 352 . 1 . 1 30 30 ASP C C 13 176.170 0.000 . 1 . . . . A 2663 ASP C . 34888 1 353 . 1 . 1 30 30 ASP CA C 13 54.208 0.023 . 1 . . . . A 2663 ASP CA . 34888 1 354 . 1 . 1 30 30 ASP CB C 13 43.691 0.055 . 1 . . . . A 2663 ASP CB . 34888 1 355 . 1 . 1 30 30 ASP N N 15 123.048 0.013 . 1 . . . . A 2663 ASP N . 34888 1 356 . 1 . 1 31 31 PHE H H 1 9.450 0.002 . 1 . . . . A 2664 PHE H . 34888 1 357 . 1 . 1 31 31 PHE HA H 1 3.915 0.003 . 1 . . . . A 2664 PHE HA . 34888 1 358 . 1 . 1 31 31 PHE HB2 H 1 2.065 0.003 . 2 . . . . A 2664 PHE HB2 . 34888 1 359 . 1 . 1 31 31 PHE HB3 H 1 3.198 0.004 . 2 . . . . A 2664 PHE HB3 . 34888 1 360 . 1 . 1 31 31 PHE HD1 H 1 6.770 0.002 . 1 . . . . A 2664 PHE HD1 . 34888 1 361 . 1 . 1 31 31 PHE HD2 H 1 6.770 0.002 . 1 . . . . A 2664 PHE HD2 . 34888 1 362 . 1 . 1 31 31 PHE HE1 H 1 6.401 0.002 . 1 . . . . A 2664 PHE HE1 . 34888 1 363 . 1 . 1 31 31 PHE HE2 H 1 6.401 0.002 . 1 . . . . A 2664 PHE HE2 . 34888 1 364 . 1 . 1 31 31 PHE C C 13 176.088 0.000 . 1 . . . . A 2664 PHE C . 34888 1 365 . 1 . 1 31 31 PHE CA C 13 61.426 0.045 . 1 . . . . A 2664 PHE CA . 34888 1 366 . 1 . 1 31 31 PHE CB C 13 40.890 0.054 . 1 . . . . A 2664 PHE CB . 34888 1 367 . 1 . 1 31 31 PHE CD1 C 13 128.219 0.132 . 1 . . . . A 2664 PHE CD1 . 34888 1 368 . 1 . 1 31 31 PHE CE1 C 13 130.592 0.136 . 1 . . . . A 2664 PHE CE1 . 34888 1 369 . 1 . 1 31 31 PHE CZ C 13 132.308 0.113 . 1 . . . . A 2664 PHE CZ . 34888 1 370 . 1 . 1 31 31 PHE N N 15 125.572 0.026 . 1 . . . . A 2664 PHE N . 34888 1 371 . 1 . 1 32 32 PHE H H 1 8.305 0.003 . 1 . . . . A 2665 PHE H . 34888 1 372 . 1 . 1 32 32 PHE HA H 1 3.712 0.002 . 1 . . . . A 2665 PHE HA . 34888 1 373 . 1 . 1 32 32 PHE HB2 H 1 3.080 0.003 . 2 . . . . A 2665 PHE HB2 . 34888 1 374 . 1 . 1 32 32 PHE HB3 H 1 3.153 0.003 . 2 . . . . A 2665 PHE HB3 . 34888 1 375 . 1 . 1 32 32 PHE HD1 H 1 7.334 0.003 . 1 . . . . A 2665 PHE HD1 . 34888 1 376 . 1 . 1 32 32 PHE HD2 H 1 7.334 0.003 . 1 . . . . A 2665 PHE HD2 . 34888 1 377 . 1 . 1 32 32 PHE HE1 H 1 7.093 0.004 . 1 . . . . A 2665 PHE HE1 . 34888 1 378 . 1 . 1 32 32 PHE HE2 H 1 7.093 0.004 . 1 . . . . A 2665 PHE HE2 . 34888 1 379 . 1 . 1 32 32 PHE HZ H 1 6.084 0.003 . 1 . . . . A 2665 PHE HZ . 34888 1 380 . 1 . 1 32 32 PHE C C 13 180.000 0.000 . 1 . . . . A 2665 PHE C . 34888 1 381 . 1 . 1 32 32 PHE CA C 13 61.036 0.030 . 1 . . . . A 2665 PHE CA . 34888 1 382 . 1 . 1 32 32 PHE CB C 13 37.253 0.041 . 1 . . . . A 2665 PHE CB . 34888 1 383 . 1 . 1 32 32 PHE CD1 C 13 132.771 0.187 . 1 . . . . A 2665 PHE CD1 . 34888 1 384 . 1 . 1 32 32 PHE CE1 C 13 131.344 0.123 . 1 . . . . A 2665 PHE CE1 . 34888 1 385 . 1 . 1 32 32 PHE CZ C 13 129.950 0.175 . 1 . . . . A 2665 PHE CZ . 34888 1 386 . 1 . 1 32 32 PHE N N 15 116.154 0.016 . 1 . . . . A 2665 PHE N . 34888 1 387 . 1 . 1 33 33 GLU H H 1 8.830 0.003 . 1 . . . . A 2666 GLU H . 34888 1 388 . 1 . 1 33 33 GLU HA H 1 4.156 0.003 . 1 . . . . A 2666 GLU HA . 34888 1 389 . 1 . 1 33 33 GLU HB2 H 1 2.225 0.004 . 2 . . . . A 2666 GLU HB2 . 34888 1 390 . 1 . 1 33 33 GLU HB3 H 1 2.225 0.004 . 2 . . . . A 2666 GLU HB3 . 34888 1 391 . 1 . 1 33 33 GLU HG2 H 1 2.315 0.007 . 2 . . . . A 2666 GLU HG2 . 34888 1 392 . 1 . 1 33 33 GLU HG3 H 1 2.451 0.007 . 2 . . . . A 2666 GLU HG3 . 34888 1 393 . 1 . 1 33 33 GLU C C 13 178.470 0.000 . 1 . . . . A 2666 GLU C . 34888 1 394 . 1 . 1 33 33 GLU CA C 13 58.842 0.042 . 1 . . . . A 2666 GLU CA . 34888 1 395 . 1 . 1 33 33 GLU CB C 13 29.464 0.041 . 1 . . . . A 2666 GLU CB . 34888 1 396 . 1 . 1 33 33 GLU CG C 13 36.538 0.043 . 1 . . . . A 2666 GLU CG . 34888 1 397 . 1 . 1 33 33 GLU N N 15 124.325 0.024 . 1 . . . . A 2666 GLU N . 34888 1 398 . 1 . 1 34 34 LEU H H 1 7.505 0.004 . 1 . . . . A 2667 LEU H . 34888 1 399 . 1 . 1 34 34 LEU HA H 1 4.387 0.004 . 1 . . . . A 2667 LEU HA . 34888 1 400 . 1 . 1 34 34 LEU HB2 H 1 1.633 0.005 . 2 . . . . A 2667 LEU HB2 . 34888 1 401 . 1 . 1 34 34 LEU HB3 H 1 1.762 0.006 . 2 . . . . A 2667 LEU HB3 . 34888 1 402 . 1 . 1 34 34 LEU HG H 1 1.882 0.004 . 1 . . . . A 2667 LEU HG . 34888 1 403 . 1 . 1 34 34 LEU HD11 H 1 0.936 0.003 . 2 . . . . A 2667 LEU HD11 . 34888 1 404 . 1 . 1 34 34 LEU HD12 H 1 0.936 0.003 . 2 . . . . A 2667 LEU HD12 . 34888 1 405 . 1 . 1 34 34 LEU HD13 H 1 0.936 0.003 . 2 . . . . A 2667 LEU HD13 . 34888 1 406 . 1 . 1 34 34 LEU HD21 H 1 0.621 0.005 . 2 . . . . A 2667 LEU HD21 . 34888 1 407 . 1 . 1 34 34 LEU HD22 H 1 0.621 0.005 . 2 . . . . A 2667 LEU HD22 . 34888 1 408 . 1 . 1 34 34 LEU HD23 H 1 0.621 0.005 . 2 . . . . A 2667 LEU HD23 . 34888 1 409 . 1 . 1 34 34 LEU C C 13 176.481 0.000 . 1 . . . . A 2667 LEU C . 34888 1 410 . 1 . 1 34 34 LEU CA C 13 54.440 0.021 . 1 . . . . A 2667 LEU CA . 34888 1 411 . 1 . 1 34 34 LEU CB C 13 42.606 0.042 . 1 . . . . A 2667 LEU CB . 34888 1 412 . 1 . 1 34 34 LEU CG C 13 26.250 0.071 . 1 . . . . A 2667 LEU CG . 34888 1 413 . 1 . 1 34 34 LEU CD1 C 13 23.201 0.023 . 1 . . . . A 2667 LEU CD1 . 34888 1 414 . 1 . 1 34 34 LEU CD2 C 13 25.036 0.031 . 1 . . . . A 2667 LEU CD2 . 34888 1 415 . 1 . 1 34 34 LEU N N 15 117.471 0.024 . 1 . . . . A 2667 LEU N . 34888 1 416 . 1 . 1 35 35 GLY H H 1 7.562 0.006 . 1 . . . . A 2668 GLY H . 34888 1 417 . 1 . 1 35 35 GLY HA2 H 1 4.308 0.006 . 2 . . . . A 2668 GLY HA2 . 34888 1 418 . 1 . 1 35 35 GLY HA3 H 1 3.598 0.007 . 2 . . . . A 2668 GLY HA3 . 34888 1 419 . 1 . 1 35 35 GLY C C 13 174.626 0.000 . 1 . . . . A 2668 GLY C . 34888 1 420 . 1 . 1 35 35 GLY CA C 13 44.652 0.019 . 1 . . . . A 2668 GLY CA . 34888 1 421 . 1 . 1 35 35 GLY N N 15 105.838 0.020 . 1 . . . . A 2668 GLY N . 34888 1 422 . 1 . 1 36 36 GLY H H 1 7.961 0.004 . 1 . . . . A 2669 GLY H . 34888 1 423 . 1 . 1 36 36 GLY HA2 H 1 1.108 0.005 . 2 . . . . A 2669 GLY HA2 . 34888 1 424 . 1 . 1 36 36 GLY HA3 H 1 2.503 0.004 . 2 . . . . A 2669 GLY HA3 . 34888 1 425 . 1 . 1 36 36 GLY C C 13 180.197 0.000 . 1 . . . . A 2669 GLY C . 34888 1 426 . 1 . 1 36 36 GLY CA C 13 45.165 0.017 . 1 . . . . A 2669 GLY CA . 34888 1 427 . 1 . 1 36 36 GLY N N 15 108.859 0.014 . 1 . . . . A 2669 GLY N . 34888 1 428 . 1 . 1 37 37 ASP H H 1 6.671 0.004 . 1 . . . . A 2670 ASP H . 34888 1 429 . 1 . 1 37 37 ASP HA H 1 4.730 0.005 . 1 . . . . A 2670 ASP HA . 34888 1 430 . 1 . 1 37 37 ASP HB2 H 1 2.949 0.005 . 2 . . . . A 2670 ASP HB2 . 34888 1 431 . 1 . 1 37 37 ASP HB3 H 1 3.221 0.007 . 2 . . . . A 2670 ASP HB3 . 34888 1 432 . 1 . 1 37 37 ASP C C 13 176.073 0.000 . 1 . . . . A 2670 ASP C . 34888 1 433 . 1 . 1 37 37 ASP CA C 13 52.761 0.065 . 1 . . . . A 2670 ASP CA . 34888 1 434 . 1 . 1 37 37 ASP CB C 13 41.975 0.022 . 1 . . . . A 2670 ASP CB . 34888 1 435 . 1 . 1 37 37 ASP N N 15 118.377 0.014 . 1 . . . . A 2670 ASP N . 34888 1 436 . 1 . 1 38 38 SER H H 1 8.998 0.002 . 1 . . . . A 2671 SER H . 34888 1 437 . 1 . 1 38 38 SER HA H 1 4.677 0.006 . 1 . . . . A 2671 SER HA . 34888 1 438 . 1 . 1 38 38 SER HB2 H 1 4.031 0.006 . 2 . . . . A 2671 SER HB2 . 34888 1 439 . 1 . 1 38 38 SER HB3 H 1 4.176 0.001 . 2 . . . . A 2671 SER HB3 . 34888 1 440 . 1 . 1 38 38 SER C C 13 174.984 0.000 . 1 . . . . A 2671 SER C . 34888 1 441 . 1 . 1 38 38 SER CA C 13 60.656 0.043 . 1 . . . . A 2671 SER CA . 34888 1 442 . 1 . 1 38 38 SER CB C 13 65.741 0.037 . 1 . . . . A 2671 SER CB . 34888 1 443 . 1 . 1 38 38 SER N N 15 113.573 0.013 . 1 . . . . A 2671 SER N . 34888 1 444 . 1 . 1 39 39 PHE H H 1 7.910 0.003 . 1 . . . . A 2672 PHE H . 34888 1 445 . 1 . 1 39 39 PHE HA H 1 4.300 0.002 . 1 . . . . A 2672 PHE HA . 34888 1 446 . 1 . 1 39 39 PHE HB2 H 1 3.220 0.012 . 2 . . . . A 2672 PHE HB2 . 34888 1 447 . 1 . 1 39 39 PHE HB3 H 1 3.275 0.003 . 2 . . . . A 2672 PHE HB3 . 34888 1 448 . 1 . 1 39 39 PHE HD1 H 1 7.280 0.002 . 1 . . . . A 2672 PHE HD1 . 34888 1 449 . 1 . 1 39 39 PHE HD2 H 1 7.280 0.002 . 1 . . . . A 2672 PHE HD2 . 34888 1 450 . 1 . 1 39 39 PHE HE1 H 1 7.356 0.002 . 1 . . . . A 2672 PHE HE1 . 34888 1 451 . 1 . 1 39 39 PHE HE2 H 1 7.356 0.002 . 1 . . . . A 2672 PHE HE2 . 34888 1 452 . 1 . 1 39 39 PHE C C 13 179.126 0.000 . 1 . . . . A 2672 PHE C . 34888 1 453 . 1 . 1 39 39 PHE CA C 13 61.130 0.013 . 1 . . . . A 2672 PHE CA . 34888 1 454 . 1 . 1 39 39 PHE CB C 13 38.601 0.041 . 1 . . . . A 2672 PHE CB . 34888 1 455 . 1 . 1 39 39 PHE CD1 C 13 132.185 0.106 . 1 . . . . A 2672 PHE CD1 . 34888 1 456 . 1 . 1 39 39 PHE CE1 C 13 132.102 0.125 . 1 . . . . A 2672 PHE CE1 . 34888 1 457 . 1 . 1 39 39 PHE N N 15 122.183 0.012 . 1 . . . . A 2672 PHE N . 34888 1 458 . 1 . 1 40 40 LYS H H 1 9.217 0.003 . 1 . . . . A 2673 LYS H . 34888 1 459 . 1 . 1 40 40 LYS HA H 1 3.784 0.003 . 1 . . . . A 2673 LYS HA . 34888 1 460 . 1 . 1 40 40 LYS HB2 H 1 1.647 0.004 . 2 . . . . A 2673 LYS HB2 . 34888 1 461 . 1 . 1 40 40 LYS HB3 H 1 1.647 0.004 . 2 . . . . A 2673 LYS HB3 . 34888 1 462 . 1 . 1 40 40 LYS HG2 H 1 1.319 0.005 . 2 . . . . A 2673 LYS HG2 . 34888 1 463 . 1 . 1 40 40 LYS HG3 H 1 1.983 0.005 . 2 . . . . A 2673 LYS HG3 . 34888 1 464 . 1 . 1 40 40 LYS HD2 H 1 1.346 0.006 . 2 . . . . A 2673 LYS HD2 . 34888 1 465 . 1 . 1 40 40 LYS HD3 H 1 1.489 0.003 . 2 . . . . A 2673 LYS HD3 . 34888 1 466 . 1 . 1 40 40 LYS HE2 H 1 3.029 0.007 . 2 . . . . A 2673 LYS HE2 . 34888 1 467 . 1 . 1 40 40 LYS HE3 H 1 3.029 0.007 . 2 . . . . A 2673 LYS HE3 . 34888 1 468 . 1 . 1 40 40 LYS C C 13 178.163 0.000 . 1 . . . . A 2673 LYS C . 34888 1 469 . 1 . 1 40 40 LYS CA C 13 60.084 0.040 . 1 . . . . A 2673 LYS CA . 34888 1 470 . 1 . 1 40 40 LYS CB C 13 34.002 0.014 . 1 . . . . A 2673 LYS CB . 34888 1 471 . 1 . 1 40 40 LYS CG C 13 27.049 0.046 . 1 . . . . A 2673 LYS CG . 34888 1 472 . 1 . 1 40 40 LYS CD C 13 30.373 0.040 . 1 . . . . A 2673 LYS CD . 34888 1 473 . 1 . 1 40 40 LYS CE C 13 42.167 0.023 . 1 . . . . A 2673 LYS CE . 34888 1 474 . 1 . 1 40 40 LYS N N 15 119.762 0.022 . 1 . . . . A 2673 LYS N . 34888 1 475 . 1 . 1 41 41 ALA H H 1 8.642 0.003 . 1 . . . . A 2674 ALA H . 34888 1 476 . 1 . 1 41 41 ALA HA H 1 3.699 0.002 . 1 . . . . A 2674 ALA HA . 34888 1 477 . 1 . 1 41 41 ALA HB1 H 1 1.547 0.006 . 1 . . . . A 2674 ALA HB1 . 34888 1 478 . 1 . 1 41 41 ALA HB2 H 1 1.547 0.006 . 1 . . . . A 2674 ALA HB2 . 34888 1 479 . 1 . 1 41 41 ALA HB3 H 1 1.547 0.006 . 1 . . . . A 2674 ALA HB3 . 34888 1 480 . 1 . 1 41 41 ALA C C 13 178.582 0.000 . 1 . . . . A 2674 ALA C . 34888 1 481 . 1 . 1 41 41 ALA CA C 13 55.702 0.028 . 1 . . . . A 2674 ALA CA . 34888 1 482 . 1 . 1 41 41 ALA CB C 13 18.381 0.053 . 1 . . . . A 2674 ALA CB . 34888 1 483 . 1 . 1 41 41 ALA N N 15 121.499 0.007 . 1 . . . . A 2674 ALA N . 34888 1 484 . 1 . 1 42 42 ILE H H 1 7.926 0.004 . 1 . . . . A 2675 ILE H . 34888 1 485 . 1 . 1 42 42 ILE HA H 1 3.491 0.002 . 1 . . . . A 2675 ILE HA . 34888 1 486 . 1 . 1 42 42 ILE HB H 1 1.971 0.004 . 1 . . . . A 2675 ILE HB . 34888 1 487 . 1 . 1 42 42 ILE HG12 H 1 1.905 0.003 . 2 . . . . A 2675 ILE HG12 . 34888 1 488 . 1 . 1 42 42 ILE HG13 H 1 1.083 0.008 . 2 . . . . A 2675 ILE HG13 . 34888 1 489 . 1 . 1 42 42 ILE HG21 H 1 0.870 0.003 . 1 . . . . A 2675 ILE HG21 . 34888 1 490 . 1 . 1 42 42 ILE HG22 H 1 0.870 0.003 . 1 . . . . A 2675 ILE HG22 . 34888 1 491 . 1 . 1 42 42 ILE HG23 H 1 0.870 0.003 . 1 . . . . A 2675 ILE HG23 . 34888 1 492 . 1 . 1 42 42 ILE HD11 H 1 0.884 0.007 . 1 . . . . A 2675 ILE HD11 . 34888 1 493 . 1 . 1 42 42 ILE HD12 H 1 0.884 0.007 . 1 . . . . A 2675 ILE HD12 . 34888 1 494 . 1 . 1 42 42 ILE HD13 H 1 0.884 0.007 . 1 . . . . A 2675 ILE HD13 . 34888 1 495 . 1 . 1 42 42 ILE C C 13 178.987 0.000 . 1 . . . . A 2675 ILE C . 34888 1 496 . 1 . 1 42 42 ILE CA C 13 65.299 0.018 . 1 . . . . A 2675 ILE CA . 34888 1 497 . 1 . 1 42 42 ILE CB C 13 38.361 0.026 . 1 . . . . A 2675 ILE CB . 34888 1 498 . 1 . 1 42 42 ILE CG1 C 13 30.104 0.046 . 1 . . . . A 2675 ILE CG1 . 34888 1 499 . 1 . 1 42 42 ILE CG2 C 13 16.885 0.024 . 1 . . . . A 2675 ILE CG2 . 34888 1 500 . 1 . 1 42 42 ILE CD1 C 13 14.075 0.033 . 1 . . . . A 2675 ILE CD1 . 34888 1 501 . 1 . 1 42 42 ILE N N 15 118.396 0.016 . 1 . . . . A 2675 ILE N . 34888 1 502 . 1 . 1 43 43 ARG H H 1 7.424 0.003 . 1 . . . . A 2676 ARG H . 34888 1 503 . 1 . 1 43 43 ARG HA H 1 3.978 0.007 . 1 . . . . A 2676 ARG HA . 34888 1 504 . 1 . 1 43 43 ARG HB2 H 1 1.839 0.003 . 2 . . . . A 2676 ARG HB2 . 34888 1 505 . 1 . 1 43 43 ARG HB3 H 1 1.740 0.009 . 2 . . . . A 2676 ARG HB3 . 34888 1 506 . 1 . 1 43 43 ARG HG2 H 1 1.472 0.005 . 2 . . . . A 2676 ARG HG2 . 34888 1 507 . 1 . 1 43 43 ARG HG3 H 1 1.650 0.003 . 2 . . . . A 2676 ARG HG3 . 34888 1 508 . 1 . 1 43 43 ARG HD2 H 1 2.958 0.006 . 2 . . . . A 2676 ARG HD2 . 34888 1 509 . 1 . 1 43 43 ARG HD3 H 1 3.079 0.005 . 2 . . . . A 2676 ARG HD3 . 34888 1 510 . 1 . 1 43 43 ARG C C 13 178.899 0.000 . 1 . . . . A 2676 ARG C . 34888 1 511 . 1 . 1 43 43 ARG CA C 13 59.168 0.033 . 1 . . . . A 2676 ARG CA . 34888 1 512 . 1 . 1 43 43 ARG CB C 13 30.415 0.042 . 1 . . . . A 2676 ARG CB . 34888 1 513 . 1 . 1 43 43 ARG CG C 13 27.193 0.049 . 1 . . . . A 2676 ARG CG . 34888 1 514 . 1 . 1 43 43 ARG CD C 13 43.443 0.039 . 1 . . . . A 2676 ARG CD . 34888 1 515 . 1 . 1 43 43 ARG N N 15 119.483 0.014 . 1 . . . . A 2676 ARG N . 34888 1 516 . 1 . 1 44 44 ILE H H 1 8.125 0.003 . 1 . . . . A 2677 ILE H . 34888 1 517 . 1 . 1 44 44 ILE HA H 1 3.358 0.005 . 1 . . . . A 2677 ILE HA . 34888 1 518 . 1 . 1 44 44 ILE HB H 1 1.644 0.004 . 1 . . . . A 2677 ILE HB . 34888 1 519 . 1 . 1 44 44 ILE HG12 H 1 1.502 0.008 . 2 . . . . A 2677 ILE HG12 . 34888 1 520 . 1 . 1 44 44 ILE HG13 H 1 0.600 0.008 . 2 . . . . A 2677 ILE HG13 . 34888 1 521 . 1 . 1 44 44 ILE HG21 H 1 0.533 0.007 . 1 . . . . A 2677 ILE HG21 . 34888 1 522 . 1 . 1 44 44 ILE HG22 H 1 0.533 0.007 . 1 . . . . A 2677 ILE HG22 . 34888 1 523 . 1 . 1 44 44 ILE HG23 H 1 0.533 0.007 . 1 . . . . A 2677 ILE HG23 . 34888 1 524 . 1 . 1 44 44 ILE HD11 H 1 0.324 0.004 . 1 . . . . A 2677 ILE HD11 . 34888 1 525 . 1 . 1 44 44 ILE HD12 H 1 0.324 0.004 . 1 . . . . A 2677 ILE HD12 . 34888 1 526 . 1 . 1 44 44 ILE HD13 H 1 0.324 0.004 . 1 . . . . A 2677 ILE HD13 . 34888 1 527 . 1 . 1 44 44 ILE C C 13 177.307 0.000 . 1 . . . . A 2677 ILE C . 34888 1 528 . 1 . 1 44 44 ILE CA C 13 65.033 0.024 . 1 . . . . A 2677 ILE CA . 34888 1 529 . 1 . 1 44 44 ILE CB C 13 37.364 0.036 . 1 . . . . A 2677 ILE CB . 34888 1 530 . 1 . 1 44 44 ILE CG1 C 13 29.427 0.030 . 1 . . . . A 2677 ILE CG1 . 34888 1 531 . 1 . 1 44 44 ILE CG2 C 13 16.714 0.023 . 1 . . . . A 2677 ILE CG2 . 34888 1 532 . 1 . 1 44 44 ILE CD1 C 13 13.723 0.038 . 1 . . . . A 2677 ILE CD1 . 34888 1 533 . 1 . 1 44 44 ILE N N 15 120.189 0.014 . 1 . . . . A 2677 ILE N . 34888 1 534 . 1 . 1 45 45 ALA H H 1 7.974 0.003 . 1 . . . . A 2678 ALA H . 34888 1 535 . 1 . 1 45 45 ALA HA H 1 3.897 0.005 . 1 . . . . A 2678 ALA HA . 34888 1 536 . 1 . 1 45 45 ALA HB1 H 1 1.199 0.003 . 1 . . . . A 2678 ALA HB1 . 34888 1 537 . 1 . 1 45 45 ALA HB2 H 1 1.199 0.003 . 1 . . . . A 2678 ALA HB2 . 34888 1 538 . 1 . 1 45 45 ALA HB3 H 1 1.199 0.003 . 1 . . . . A 2678 ALA HB3 . 34888 1 539 . 1 . 1 45 45 ALA C C 13 180.291 0.000 . 1 . . . . A 2678 ALA C . 34888 1 540 . 1 . 1 45 45 ALA CA C 13 55.605 0.045 . 1 . . . . A 2678 ALA CA . 34888 1 541 . 1 . 1 45 45 ALA CB C 13 17.111 0.057 . 1 . . . . A 2678 ALA CB . 34888 1 542 . 1 . 1 45 45 ALA N N 15 120.351 0.018 . 1 . . . . A 2678 ALA N . 34888 1 543 . 1 . 1 46 46 ALA H H 1 8.175 0.005 . 1 . . . . A 2679 ALA H . 34888 1 544 . 1 . 1 46 46 ALA HA H 1 4.035 0.005 . 1 . . . . A 2679 ALA HA . 34888 1 545 . 1 . 1 46 46 ALA HB1 H 1 1.453 0.002 . 1 . . . . A 2679 ALA HB1 . 34888 1 546 . 1 . 1 46 46 ALA HB2 H 1 1.453 0.002 . 1 . . . . A 2679 ALA HB2 . 34888 1 547 . 1 . 1 46 46 ALA HB3 H 1 1.453 0.002 . 1 . . . . A 2679 ALA HB3 . 34888 1 548 . 1 . 1 46 46 ALA C C 13 180.102 0.000 . 1 . . . . A 2679 ALA C . 34888 1 549 . 1 . 1 46 46 ALA CA C 13 54.731 0.024 . 1 . . . . A 2679 ALA CA . 34888 1 550 . 1 . 1 46 46 ALA CB C 13 18.352 0.037 . 1 . . . . A 2679 ALA CB . 34888 1 551 . 1 . 1 46 46 ALA N N 15 121.030 0.033 . 1 . . . . A 2679 ALA N . 34888 1 552 . 1 . 1 47 47 LYS H H 1 7.969 0.002 . 1 . . . . A 2680 LYS H . 34888 1 553 . 1 . 1 47 47 LYS HA H 1 4.004 0.003 . 1 . . . . A 2680 LYS HA . 34888 1 554 . 1 . 1 47 47 LYS HB2 H 1 1.756 0.008 . 2 . . . . A 2680 LYS HB2 . 34888 1 555 . 1 . 1 47 47 LYS HB3 H 1 1.845 0.005 . 2 . . . . A 2680 LYS HB3 . 34888 1 556 . 1 . 1 47 47 LYS HG2 H 1 1.541 0.005 . 2 . . . . A 2680 LYS HG2 . 34888 1 557 . 1 . 1 47 47 LYS HG3 H 1 1.541 0.005 . 2 . . . . A 2680 LYS HG3 . 34888 1 558 . 1 . 1 47 47 LYS HD2 H 1 1.545 0.005 . 2 . . . . A 2680 LYS HD2 . 34888 1 559 . 1 . 1 47 47 LYS HD3 H 1 1.545 0.005 . 2 . . . . A 2680 LYS HD3 . 34888 1 560 . 1 . 1 47 47 LYS HE2 H 1 2.864 0.007 . 2 . . . . A 2680 LYS HE2 . 34888 1 561 . 1 . 1 47 47 LYS HE3 H 1 2.912 0.001 . 2 . . . . A 2680 LYS HE3 . 34888 1 562 . 1 . 1 47 47 LYS C C 13 178.384 0.000 . 1 . . . . A 2680 LYS C . 34888 1 563 . 1 . 1 47 47 LYS CA C 13 58.517 0.042 . 1 . . . . A 2680 LYS CA . 34888 1 564 . 1 . 1 47 47 LYS CB C 13 33.176 0.022 . 1 . . . . A 2680 LYS CB . 34888 1 565 . 1 . 1 47 47 LYS CG C 13 25.802 0.036 . 1 . . . . A 2680 LYS CG . 34888 1 566 . 1 . 1 47 47 LYS CD C 13 29.200 0.048 . 1 . . . . A 2680 LYS CD . 34888 1 567 . 1 . 1 47 47 LYS CE C 13 41.646 0.046 . 1 . . . . A 2680 LYS CE . 34888 1 568 . 1 . 1 47 47 LYS N N 15 117.158 0.015 . 1 . . . . A 2680 LYS N . 34888 1 569 . 1 . 1 48 48 TYR H H 1 8.593 0.004 . 1 . . . . A 2681 TYR H . 34888 1 570 . 1 . 1 48 48 TYR HA H 1 3.773 0.003 . 1 . . . . A 2681 TYR HA . 34888 1 571 . 1 . 1 48 48 TYR HB2 H 1 2.711 0.003 . 2 . . . . A 2681 TYR HB2 . 34888 1 572 . 1 . 1 48 48 TYR HB3 H 1 3.113 0.004 . 2 . . . . A 2681 TYR HB3 . 34888 1 573 . 1 . 1 48 48 TYR HD1 H 1 7.151 0.002 . 1 . . . . A 2681 TYR HD1 . 34888 1 574 . 1 . 1 48 48 TYR HD2 H 1 7.151 0.002 . 1 . . . . A 2681 TYR HD2 . 34888 1 575 . 1 . 1 48 48 TYR HE1 H 1 6.570 0.003 . 1 . . . . A 2681 TYR HE1 . 34888 1 576 . 1 . 1 48 48 TYR HE2 H 1 6.570 0.003 . 1 . . . . A 2681 TYR HE2 . 34888 1 577 . 1 . 1 48 48 TYR C C 13 177.747 0.000 . 1 . . . . A 2681 TYR C . 34888 1 578 . 1 . 1 48 48 TYR CA C 13 61.899 0.024 . 1 . . . . A 2681 TYR CA . 34888 1 579 . 1 . 1 48 48 TYR CB C 13 40.335 0.049 . 1 . . . . A 2681 TYR CB . 34888 1 580 . 1 . 1 48 48 TYR CD1 C 13 134.507 0.093 . 1 . . . . A 2681 TYR CD1 . 34888 1 581 . 1 . 1 48 48 TYR CE1 C 13 117.700 0.111 . 1 . . . . A 2681 TYR CE1 . 34888 1 582 . 1 . 1 48 48 TYR N N 15 120.150 0.012 . 1 . . . . A 2681 TYR N . 34888 1 583 . 1 . 1 49 49 GLY H H 1 7.986 0.002 . 1 . . . . A 2682 GLY H . 34888 1 584 . 1 . 1 49 49 GLY HA2 H 1 4.341 0.003 . 2 . . . . A 2682 GLY HA2 . 34888 1 585 . 1 . 1 49 49 GLY HA3 H 1 3.849 0.005 . 2 . . . . A 2682 GLY HA3 . 34888 1 586 . 1 . 1 49 49 GLY CA C 13 43.890 0.040 . 1 . . . . A 2682 GLY CA . 34888 1 587 . 1 . 1 49 49 GLY N N 15 106.027 0.014 . 1 . . . . A 2682 GLY N . 34888 1 588 . 1 . 1 50 50 PRO HA H 1 4.595 0.002 . 1 . . . . A 2683 PRO HA . 34888 1 589 . 1 . 1 50 50 PRO HB2 H 1 2.326 0.005 . 2 . . . . A 2683 PRO HB2 . 34888 1 590 . 1 . 1 50 50 PRO HB3 H 1 1.797 0.003 . 2 . . . . A 2683 PRO HB3 . 34888 1 591 . 1 . 1 50 50 PRO HG2 H 1 2.076 0.003 . 2 . . . . A 2683 PRO HG2 . 34888 1 592 . 1 . 1 50 50 PRO HG3 H 1 2.009 0.007 . 2 . . . . A 2683 PRO HG3 . 34888 1 593 . 1 . 1 50 50 PRO HD2 H 1 3.634 0.003 . 2 . . . . A 2683 PRO HD2 . 34888 1 594 . 1 . 1 50 50 PRO HD3 H 1 3.634 0.003 . 2 . . . . A 2683 PRO HD3 . 34888 1 595 . 1 . 1 50 50 PRO CA C 13 61.784 0.043 . 1 . . . . A 2683 PRO CA . 34888 1 596 . 1 . 1 50 50 PRO CB C 13 30.552 0.069 . 1 . . . . A 2683 PRO CB . 34888 1 597 . 1 . 1 50 50 PRO CG C 13 27.722 0.014 . 1 . . . . A 2683 PRO CG . 34888 1 598 . 1 . 1 50 50 PRO CD C 13 49.404 0.024 . 1 . . . . A 2683 PRO CD . 34888 1 599 . 1 . 1 51 51 PRO HA H 1 4.724 0.004 . 1 . . . . A 2684 PRO HA . 34888 1 600 . 1 . 1 51 51 PRO HB2 H 1 2.099 0.005 . 2 . . . . A 2684 PRO HB2 . 34888 1 601 . 1 . 1 51 51 PRO HB3 H 1 2.440 0.004 . 2 . . . . A 2684 PRO HB3 . 34888 1 602 . 1 . 1 51 51 PRO HG2 H 1 2.064 0.003 . 2 . . . . A 2684 PRO HG2 . 34888 1 603 . 1 . 1 51 51 PRO HG3 H 1 1.548 0.004 . 2 . . . . A 2684 PRO HG3 . 34888 1 604 . 1 . 1 51 51 PRO HD2 H 1 3.518 0.004 . 2 . . . . A 2684 PRO HD2 . 34888 1 605 . 1 . 1 51 51 PRO HD3 H 1 3.649 0.003 . 2 . . . . A 2684 PRO HD3 . 34888 1 606 . 1 . 1 51 51 PRO C C 13 175.960 0.000 . 1 . . . . A 2684 PRO C . 34888 1 607 . 1 . 1 51 51 PRO CA C 13 63.806 0.041 . 1 . . . . A 2684 PRO CA . 34888 1 608 . 1 . 1 51 51 PRO CB C 13 33.497 0.023 . 1 . . . . A 2684 PRO CB . 34888 1 609 . 1 . 1 51 51 PRO CG C 13 24.447 0.028 . 1 . . . . A 2684 PRO CG . 34888 1 610 . 1 . 1 51 51 PRO CD C 13 49.405 0.019 . 1 . . . . A 2684 PRO CD . 34888 1 611 . 1 . 1 52 52 LEU H H 1 8.365 0.003 . 1 . . . . A 2685 LEU H . 34888 1 612 . 1 . 1 52 52 LEU HA H 1 4.109 0.004 . 1 . . . . A 2685 LEU HA . 34888 1 613 . 1 . 1 52 52 LEU HB2 H 1 1.191 0.003 . 2 . . . . A 2685 LEU HB2 . 34888 1 614 . 1 . 1 52 52 LEU HB3 H 1 2.153 0.006 . 2 . . . . A 2685 LEU HB3 . 34888 1 615 . 1 . 1 52 52 LEU HG H 1 1.361 0.005 . 1 . . . . A 2685 LEU HG . 34888 1 616 . 1 . 1 52 52 LEU HD11 H 1 1.005 0.008 . 2 . . . . A 2685 LEU HD11 . 34888 1 617 . 1 . 1 52 52 LEU HD12 H 1 1.005 0.008 . 2 . . . . A 2685 LEU HD12 . 34888 1 618 . 1 . 1 52 52 LEU HD13 H 1 1.005 0.008 . 2 . . . . A 2685 LEU HD13 . 34888 1 619 . 1 . 1 52 52 LEU HD21 H 1 0.639 0.006 . 2 . . . . A 2685 LEU HD21 . 34888 1 620 . 1 . 1 52 52 LEU HD22 H 1 0.639 0.006 . 2 . . . . A 2685 LEU HD22 . 34888 1 621 . 1 . 1 52 52 LEU HD23 H 1 0.639 0.006 . 2 . . . . A 2685 LEU HD23 . 34888 1 622 . 1 . 1 52 52 LEU C C 13 174.863 0.000 . 1 . . . . A 2685 LEU C . 34888 1 623 . 1 . 1 52 52 LEU CA C 13 57.217 0.025 . 1 . . . . A 2685 LEU CA . 34888 1 624 . 1 . 1 52 52 LEU CB C 13 41.920 0.050 . 1 . . . . A 2685 LEU CB . 34888 1 625 . 1 . 1 52 52 LEU CG C 13 27.099 0.098 . 1 . . . . A 2685 LEU CG . 34888 1 626 . 1 . 1 52 52 LEU CD1 C 13 26.020 0.039 . 1 . . . . A 2685 LEU CD1 . 34888 1 627 . 1 . 1 52 52 LEU CD2 C 13 26.173 0.026 . 1 . . . . A 2685 LEU CD2 . 34888 1 628 . 1 . 1 52 52 LEU N N 15 127.637 0.014 . 1 . . . . A 2685 LEU N . 34888 1 629 . 1 . 1 53 53 GLU H H 1 8.669 0.003 . 1 . . . . A 2686 GLU H . 34888 1 630 . 1 . 1 53 53 GLU HA H 1 4.777 0.005 . 1 . . . . A 2686 GLU HA . 34888 1 631 . 1 . 1 53 53 GLU HB2 H 1 1.714 0.003 . 2 . . . . A 2686 GLU HB2 . 34888 1 632 . 1 . 1 53 53 GLU HB3 H 1 2.153 0.002 . 2 . . . . A 2686 GLU HB3 . 34888 1 633 . 1 . 1 53 53 GLU HG2 H 1 2.264 0.004 . 2 . . . . A 2686 GLU HG2 . 34888 1 634 . 1 . 1 53 53 GLU HG3 H 1 2.363 0.007 . 2 . . . . A 2686 GLU HG3 . 34888 1 635 . 1 . 1 53 53 GLU C C 13 178.073 0.000 . 1 . . . . A 2686 GLU C . 34888 1 636 . 1 . 1 53 53 GLU CA C 13 53.707 0.042 . 1 . . . . A 2686 GLU CA . 34888 1 637 . 1 . 1 53 53 GLU CB C 13 32.451 0.031 . 1 . . . . A 2686 GLU CB . 34888 1 638 . 1 . 1 53 53 GLU CG C 13 35.659 0.034 . 1 . . . . A 2686 GLU CG . 34888 1 639 . 1 . 1 53 53 GLU N N 15 125.765 0.019 . 1 . . . . A 2686 GLU N . 34888 1 640 . 1 . 1 54 54 VAL H H 1 9.017 0.002 . 1 . . . . A 2687 VAL H . 34888 1 641 . 1 . 1 54 54 VAL HA H 1 3.350 0.004 . 1 . . . . A 2687 VAL HA . 34888 1 642 . 1 . 1 54 54 VAL HB H 1 1.955 0.003 . 1 . . . . A 2687 VAL HB . 34888 1 643 . 1 . 1 54 54 VAL HG11 H 1 0.898 0.006 . 2 . . . . A 2687 VAL HG11 . 34888 1 644 . 1 . 1 54 54 VAL HG12 H 1 0.898 0.006 . 2 . . . . A 2687 VAL HG12 . 34888 1 645 . 1 . 1 54 54 VAL HG13 H 1 0.898 0.006 . 2 . . . . A 2687 VAL HG13 . 34888 1 646 . 1 . 1 54 54 VAL HG21 H 1 0.968 0.005 . 2 . . . . A 2687 VAL HG21 . 34888 1 647 . 1 . 1 54 54 VAL HG22 H 1 0.968 0.005 . 2 . . . . A 2687 VAL HG22 . 34888 1 648 . 1 . 1 54 54 VAL HG23 H 1 0.968 0.005 . 2 . . . . A 2687 VAL HG23 . 34888 1 649 . 1 . 1 54 54 VAL C C 13 177.268 0.000 . 1 . . . . A 2687 VAL C . 34888 1 650 . 1 . 1 54 54 VAL CA C 13 66.982 0.028 . 1 . . . . A 2687 VAL CA . 34888 1 651 . 1 . 1 54 54 VAL CB C 13 31.431 0.031 . 1 . . . . A 2687 VAL CB . 34888 1 652 . 1 . 1 54 54 VAL CG1 C 13 21.295 0.024 . 1 . . . . A 2687 VAL CG1 . 34888 1 653 . 1 . 1 54 54 VAL CG2 C 13 23.094 0.018 . 1 . . . . A 2687 VAL CG2 . 34888 1 654 . 1 . 1 54 54 VAL N N 15 121.715 0.019 . 1 . . . . A 2687 VAL N . 34888 1 655 . 1 . 1 55 55 THR H H 1 7.426 0.006 . 1 . . . . A 2688 THR H . 34888 1 656 . 1 . 1 55 55 THR HA H 1 3.762 0.002 . 1 . . . . A 2688 THR HA . 34888 1 657 . 1 . 1 55 55 THR HB H 1 4.203 0.001 . 1 . . . . A 2688 THR HB . 34888 1 658 . 1 . 1 55 55 THR HG21 H 1 1.183 0.002 . 1 . . . . A 2688 THR HG21 . 34888 1 659 . 1 . 1 55 55 THR HG22 H 1 1.183 0.002 . 1 . . . . A 2688 THR HG22 . 34888 1 660 . 1 . 1 55 55 THR HG23 H 1 1.183 0.002 . 1 . . . . A 2688 THR HG23 . 34888 1 661 . 1 . 1 55 55 THR C C 13 176.085 0.000 . 1 . . . . A 2688 THR C . 34888 1 662 . 1 . 1 55 55 THR CA C 13 64.617 0.027 . 1 . . . . A 2688 THR CA . 34888 1 663 . 1 . 1 55 55 THR CB C 13 67.961 0.046 . 1 . . . . A 2688 THR CB . 34888 1 664 . 1 . 1 55 55 THR CG2 C 13 22.323 0.073 . 1 . . . . A 2688 THR CG2 . 34888 1 665 . 1 . 1 55 55 THR N N 15 107.449 0.016 . 1 . . . . A 2688 THR N . 34888 1 666 . 1 . 1 56 56 ASP H H 1 7.477 0.007 . 1 . . . . A 2689 ASP H . 34888 1 667 . 1 . 1 56 56 ASP HA H 1 4.230 0.007 . 1 . . . . A 2689 ASP HA . 34888 1 668 . 1 . 1 56 56 ASP HB2 H 1 2.262 0.008 . 2 . . . . A 2689 ASP HB2 . 34888 1 669 . 1 . 1 56 56 ASP HB3 H 1 3.117 0.007 . 2 . . . . A 2689 ASP HB3 . 34888 1 670 . 1 . 1 56 56 ASP C C 13 177.781 0.000 . 1 . . . . A 2689 ASP C . 34888 1 671 . 1 . 1 56 56 ASP CA C 13 57.711 0.012 . 1 . . . . A 2689 ASP CA . 34888 1 672 . 1 . 1 56 56 ASP CB C 13 41.251 0.024 . 1 . . . . A 2689 ASP CB . 34888 1 673 . 1 . 1 56 56 ASP N N 15 119.649 0.012 . 1 . . . . A 2689 ASP N . 34888 1 674 . 1 . 1 57 57 ILE H H 1 7.130 0.003 . 1 . . . . A 2690 ILE H . 34888 1 675 . 1 . 1 57 57 ILE HA H 1 3.477 0.002 . 1 . . . . A 2690 ILE HA . 34888 1 676 . 1 . 1 57 57 ILE HB H 1 1.606 0.008 . 1 . . . . A 2690 ILE HB . 34888 1 677 . 1 . 1 57 57 ILE HG12 H 1 1.509 0.007 . 2 . . . . A 2690 ILE HG12 . 34888 1 678 . 1 . 1 57 57 ILE HG13 H 1 0.686 0.007 . 2 . . . . A 2690 ILE HG13 . 34888 1 679 . 1 . 1 57 57 ILE HG21 H 1 0.297 0.003 . 1 . . . . A 2690 ILE HG21 . 34888 1 680 . 1 . 1 57 57 ILE HG22 H 1 0.297 0.003 . 1 . . . . A 2690 ILE HG22 . 34888 1 681 . 1 . 1 57 57 ILE HG23 H 1 0.297 0.003 . 1 . . . . A 2690 ILE HG23 . 34888 1 682 . 1 . 1 57 57 ILE HD11 H 1 0.549 0.005 . 1 . . . . A 2690 ILE HD11 . 34888 1 683 . 1 . 1 57 57 ILE HD12 H 1 0.549 0.005 . 1 . . . . A 2690 ILE HD12 . 34888 1 684 . 1 . 1 57 57 ILE HD13 H 1 0.549 0.005 . 1 . . . . A 2690 ILE HD13 . 34888 1 685 . 1 . 1 57 57 ILE C C 13 175.506 0.000 . 1 . . . . A 2690 ILE C . 34888 1 686 . 1 . 1 57 57 ILE CA C 13 63.973 0.022 . 1 . . . . A 2690 ILE CA . 34888 1 687 . 1 . 1 57 57 ILE CB C 13 37.621 0.079 . 1 . . . . A 2690 ILE CB . 34888 1 688 . 1 . 1 57 57 ILE CG1 C 13 29.596 0.058 . 1 . . . . A 2690 ILE CG1 . 34888 1 689 . 1 . 1 57 57 ILE CG2 C 13 15.972 0.013 . 1 . . . . A 2690 ILE CG2 . 34888 1 690 . 1 . 1 57 57 ILE CD1 C 13 15.105 0.024 . 1 . . . . A 2690 ILE CD1 . 34888 1 691 . 1 . 1 57 57 ILE N N 15 118.637 0.011 . 1 . . . . A 2690 ILE N . 34888 1 692 . 1 . 1 58 58 TYR H H 1 6.674 0.005 . 1 . . . . A 2691 TYR H . 34888 1 693 . 1 . 1 58 58 TYR HA H 1 4.139 0.005 . 1 . . . . A 2691 TYR HA . 34888 1 694 . 1 . 1 58 58 TYR HB2 H 1 2.980 0.004 . 2 . . . . A 2691 TYR HB2 . 34888 1 695 . 1 . 1 58 58 TYR HB3 H 1 2.980 0.004 . 2 . . . . A 2691 TYR HB3 . 34888 1 696 . 1 . 1 58 58 TYR HD1 H 1 7.013 0.006 . 1 . . . . A 2691 TYR HD1 . 34888 1 697 . 1 . 1 58 58 TYR HD2 H 1 7.013 0.006 . 1 . . . . A 2691 TYR HD2 . 34888 1 698 . 1 . 1 58 58 TYR HE1 H 1 6.501 0.001 . 1 . . . . A 2691 TYR HE1 . 34888 1 699 . 1 . 1 58 58 TYR HE2 H 1 6.501 0.001 . 1 . . . . A 2691 TYR HE2 . 34888 1 700 . 1 . 1 58 58 TYR C C 13 178.537 0.000 . 1 . . . . A 2691 TYR C . 34888 1 701 . 1 . 1 58 58 TYR CA C 13 60.357 0.015 . 1 . . . . A 2691 TYR CA . 34888 1 702 . 1 . 1 58 58 TYR CB C 13 37.414 0.057 . 1 . . . . A 2691 TYR CB . 34888 1 703 . 1 . 1 58 58 TYR CD1 C 13 133.034 0.134 . 1 . . . . A 2691 TYR CD1 . 34888 1 704 . 1 . 1 58 58 TYR CE1 C 13 118.430 0.110 . 1 . . . . A 2691 TYR CE1 . 34888 1 705 . 1 . 1 58 58 TYR N N 15 114.913 0.016 . 1 . . . . A 2691 TYR N . 34888 1 706 . 1 . 1 59 59 ASP H H 1 7.704 0.002 . 1 . . . . A 2692 ASP H . 34888 1 707 . 1 . 1 59 59 ASP HA H 1 4.200 0.005 . 1 . . . . A 2692 ASP HA . 34888 1 708 . 1 . 1 59 59 ASP HB2 H 1 1.776 0.005 . 2 . . . . A 2692 ASP HB2 . 34888 1 709 . 1 . 1 59 59 ASP HB3 H 1 2.258 0.006 . 2 . . . . A 2692 ASP HB3 . 34888 1 710 . 1 . 1 59 59 ASP C C 13 176.186 0.000 . 1 . . . . A 2692 ASP C . 34888 1 711 . 1 . 1 59 59 ASP CA C 13 55.872 0.050 . 1 . . . . A 2692 ASP CA . 34888 1 712 . 1 . 1 59 59 ASP CB C 13 41.057 0.044 . 1 . . . . A 2692 ASP CB . 34888 1 713 . 1 . 1 59 59 ASP N N 15 116.480 0.021 . 1 . . . . A 2692 ASP N . 34888 1 714 . 1 . 1 60 60 HIS H H 1 7.466 0.004 . 1 . . . . A 2693 HIS H . 34888 1 715 . 1 . 1 60 60 HIS HA H 1 4.990 0.004 . 1 . . . . A 2693 HIS HA . 34888 1 716 . 1 . 1 60 60 HIS HB2 H 1 2.378 0.004 . 2 . . . . A 2693 HIS HB2 . 34888 1 717 . 1 . 1 60 60 HIS HB3 H 1 3.330 0.003 . 2 . . . . A 2693 HIS HB3 . 34888 1 718 . 1 . 1 60 60 HIS HD2 H 1 6.651 0.003 . 1 . . . . A 2693 HIS HD2 . 34888 1 719 . 1 . 1 60 60 HIS HE1 H 1 8.018 0.002 . 1 . . . . A 2693 HIS HE1 . 34888 1 720 . 1 . 1 60 60 HIS CA C 13 52.234 0.010 . 1 . . . . A 2693 HIS CA . 34888 1 721 . 1 . 1 60 60 HIS CB C 13 28.699 0.051 . 1 . . . . A 2693 HIS CB . 34888 1 722 . 1 . 1 60 60 HIS CD2 C 13 121.307 0.073 . 1 . . . . A 2693 HIS CD2 . 34888 1 723 . 1 . 1 60 60 HIS CE1 C 13 137.634 0.168 . 1 . . . . A 2693 HIS CE1 . 34888 1 724 . 1 . 1 60 60 HIS N N 15 116.982 0.017 . 1 . . . . A 2693 HIS N . 34888 1 725 . 1 . 1 60 60 HIS ND1 N 15 201.890 0.013 . 1 . . . . A 2693 HIS ND1 . 34888 1 726 . 1 . 1 60 60 HIS NE2 N 15 175.227 0.035 . 1 . . . . A 2693 HIS NE2 . 34888 1 727 . 1 . 1 61 61 PRO HA H 1 4.891 0.007 . 1 . . . . A 2694 PRO HA . 34888 1 728 . 1 . 1 61 61 PRO HB2 H 1 2.358 0.008 . 2 . . . . A 2694 PRO HB2 . 34888 1 729 . 1 . 1 61 61 PRO HB3 H 1 2.672 0.006 . 2 . . . . A 2694 PRO HB3 . 34888 1 730 . 1 . 1 61 61 PRO HG2 H 1 1.943 0.005 . 2 . . . . A 2694 PRO HG2 . 34888 1 731 . 1 . 1 61 61 PRO HG3 H 1 2.175 0.002 . 2 . . . . A 2694 PRO HG3 . 34888 1 732 . 1 . 1 61 61 PRO HD2 H 1 3.629 0.002 . 2 . . . . A 2694 PRO HD2 . 34888 1 733 . 1 . 1 61 61 PRO HD3 H 1 3.334 0.002 . 2 . . . . A 2694 PRO HD3 . 34888 1 734 . 1 . 1 61 61 PRO C C 13 176.481 0.000 . 1 . . . . A 2694 PRO C . 34888 1 735 . 1 . 1 61 61 PRO CA C 13 65.200 0.026 . 1 . . . . A 2694 PRO CA . 34888 1 736 . 1 . 1 61 61 PRO CB C 13 31.744 0.031 . 1 . . . . A 2694 PRO CB . 34888 1 737 . 1 . 1 61 61 PRO CG C 13 27.376 0.031 . 1 . . . . A 2694 PRO CG . 34888 1 738 . 1 . 1 61 61 PRO CD C 13 49.633 0.034 . 1 . . . . A 2694 PRO CD . 34888 1 739 . 1 . 1 62 62 THR H H 1 7.415 0.003 . 1 . . . . A 2695 THR H . 34888 1 740 . 1 . 1 62 62 THR HA H 1 4.933 0.005 . 1 . . . . A 2695 THR HA . 34888 1 741 . 1 . 1 62 62 THR HB H 1 4.564 0.002 . 1 . . . . A 2695 THR HB . 34888 1 742 . 1 . 1 62 62 THR HG21 H 1 1.007 0.003 . 1 . . . . A 2695 THR HG21 . 34888 1 743 . 1 . 1 62 62 THR HG22 H 1 1.007 0.003 . 1 . . . . A 2695 THR HG22 . 34888 1 744 . 1 . 1 62 62 THR HG23 H 1 1.007 0.003 . 1 . . . . A 2695 THR HG23 . 34888 1 745 . 1 . 1 62 62 THR C C 13 174.189 0.000 . 1 . . . . A 2695 THR C . 34888 1 746 . 1 . 1 62 62 THR CA C 13 58.197 0.095 . 1 . . . . A 2695 THR CA . 34888 1 747 . 1 . 1 62 62 THR CB C 13 71.605 0.048 . 1 . . . . A 2695 THR CB . 34888 1 748 . 1 . 1 62 62 THR CG2 C 13 21.547 0.023 . 1 . . . . A 2695 THR CG2 . 34888 1 749 . 1 . 1 62 62 THR N N 15 108.881 0.028 . 1 . . . . A 2695 THR N . 34888 1 750 . 1 . 1 63 63 ILE H H 1 9.661 0.003 . 1 . . . . A 2696 ILE H . 34888 1 751 . 1 . 1 63 63 ILE HA H 1 3.259 0.003 . 1 . . . . A 2696 ILE HA . 34888 1 752 . 1 . 1 63 63 ILE HB H 1 1.477 0.004 . 1 . . . . A 2696 ILE HB . 34888 1 753 . 1 . 1 63 63 ILE HG12 H 1 1.176 0.003 . 2 . . . . A 2696 ILE HG12 . 34888 1 754 . 1 . 1 63 63 ILE HG13 H 1 0.381 0.006 . 2 . . . . A 2696 ILE HG13 . 34888 1 755 . 1 . 1 63 63 ILE HG21 H 1 0.754 0.004 . 1 . . . . A 2696 ILE HG21 . 34888 1 756 . 1 . 1 63 63 ILE HG22 H 1 0.754 0.004 . 1 . . . . A 2696 ILE HG22 . 34888 1 757 . 1 . 1 63 63 ILE HG23 H 1 0.754 0.004 . 1 . . . . A 2696 ILE HG23 . 34888 1 758 . 1 . 1 63 63 ILE HD11 H 1 0.343 0.006 . 1 . . . . A 2696 ILE HD11 . 34888 1 759 . 1 . 1 63 63 ILE HD12 H 1 0.343 0.006 . 1 . . . . A 2696 ILE HD12 . 34888 1 760 . 1 . 1 63 63 ILE HD13 H 1 0.343 0.006 . 1 . . . . A 2696 ILE HD13 . 34888 1 761 . 1 . 1 63 63 ILE C C 13 177.457 0.000 . 1 . . . . A 2696 ILE C . 34888 1 762 . 1 . 1 63 63 ILE CA C 13 66.361 0.016 . 1 . . . . A 2696 ILE CA . 34888 1 763 . 1 . 1 63 63 ILE CB C 13 37.527 0.033 . 1 . . . . A 2696 ILE CB . 34888 1 764 . 1 . 1 63 63 ILE CG1 C 13 30.092 0.033 . 1 . . . . A 2696 ILE CG1 . 34888 1 765 . 1 . 1 63 63 ILE CG2 C 13 17.967 0.031 . 1 . . . . A 2696 ILE CG2 . 34888 1 766 . 1 . 1 63 63 ILE CD1 C 13 14.200 0.031 . 1 . . . . A 2696 ILE CD1 . 34888 1 767 . 1 . 1 63 63 ILE N N 15 124.438 0.018 . 1 . . . . A 2696 ILE N . 34888 1 768 . 1 . 1 64 64 GLU H H 1 9.037 0.005 . 1 . . . . A 2697 GLU H . 34888 1 769 . 1 . 1 64 64 GLU HA H 1 3.879 0.003 . 1 . . . . A 2697 GLU HA . 34888 1 770 . 1 . 1 64 64 GLU HB2 H 1 1.836 0.003 . 2 . . . . A 2697 GLU HB2 . 34888 1 771 . 1 . 1 64 64 GLU HB3 H 1 1.836 0.003 . 2 . . . . A 2697 GLU HB3 . 34888 1 772 . 1 . 1 64 64 GLU HG2 H 1 1.965 0.004 . 2 . . . . A 2697 GLU HG2 . 34888 1 773 . 1 . 1 64 64 GLU HG3 H 1 2.108 0.004 . 2 . . . . A 2697 GLU HG3 . 34888 1 774 . 1 . 1 64 64 GLU C C 13 178.954 0.000 . 1 . . . . A 2697 GLU C . 34888 1 775 . 1 . 1 64 64 GLU CA C 13 60.058 0.027 . 1 . . . . A 2697 GLU CA . 34888 1 776 . 1 . 1 64 64 GLU CB C 13 30.343 0.019 . 1 . . . . A 2697 GLU CB . 34888 1 777 . 1 . 1 64 64 GLU CG C 13 36.744 0.028 . 1 . . . . A 2697 GLU CG . 34888 1 778 . 1 . 1 64 64 GLU N N 15 118.675 0.017 . 1 . . . . A 2697 GLU N . 34888 1 779 . 1 . 1 65 65 ALA H H 1 7.823 0.003 . 1 . . . . A 2698 ALA H . 34888 1 780 . 1 . 1 65 65 ALA HA H 1 4.168 0.003 . 1 . . . . A 2698 ALA HA . 34888 1 781 . 1 . 1 65 65 ALA HB1 H 1 1.508 0.004 . 1 . . . . A 2698 ALA HB1 . 34888 1 782 . 1 . 1 65 65 ALA HB2 H 1 1.508 0.004 . 1 . . . . A 2698 ALA HB2 . 34888 1 783 . 1 . 1 65 65 ALA HB3 H 1 1.508 0.004 . 1 . . . . A 2698 ALA HB3 . 34888 1 784 . 1 . 1 65 65 ALA C C 13 180.742 0.000 . 1 . . . . A 2698 ALA C . 34888 1 785 . 1 . 1 65 65 ALA CA C 13 54.326 0.013 . 1 . . . . A 2698 ALA CA . 34888 1 786 . 1 . 1 65 65 ALA CB C 13 19.295 0.024 . 1 . . . . A 2698 ALA CB . 34888 1 787 . 1 . 1 65 65 ALA N N 15 120.466 0.019 . 1 . . . . A 2698 ALA N . 34888 1 788 . 1 . 1 66 66 LEU H H 1 9.113 0.003 . 1 . . . . A 2699 LEU H . 34888 1 789 . 1 . 1 66 66 LEU HA H 1 3.864 0.004 . 1 . . . . A 2699 LEU HA . 34888 1 790 . 1 . 1 66 66 LEU HB2 H 1 2.245 0.004 . 2 . . . . A 2699 LEU HB2 . 34888 1 791 . 1 . 1 66 66 LEU HB3 H 1 1.545 0.005 . 2 . . . . A 2699 LEU HB3 . 34888 1 792 . 1 . 1 66 66 LEU HG H 1 1.541 0.002 . 1 . . . . A 2699 LEU HG . 34888 1 793 . 1 . 1 66 66 LEU HD11 H 1 0.832 0.006 . 2 . . . . A 2699 LEU HD11 . 34888 1 794 . 1 . 1 66 66 LEU HD12 H 1 0.832 0.006 . 2 . . . . A 2699 LEU HD12 . 34888 1 795 . 1 . 1 66 66 LEU HD13 H 1 0.832 0.006 . 2 . . . . A 2699 LEU HD13 . 34888 1 796 . 1 . 1 66 66 LEU HD21 H 1 0.853 0.003 . 2 . . . . A 2699 LEU HD21 . 34888 1 797 . 1 . 1 66 66 LEU HD22 H 1 0.853 0.003 . 2 . . . . A 2699 LEU HD22 . 34888 1 798 . 1 . 1 66 66 LEU HD23 H 1 0.853 0.003 . 2 . . . . A 2699 LEU HD23 . 34888 1 799 . 1 . 1 66 66 LEU C C 13 178.569 0.000 . 1 . . . . A 2699 LEU C . 34888 1 800 . 1 . 1 66 66 LEU CA C 13 57.718 0.017 . 1 . . . . A 2699 LEU CA . 34888 1 801 . 1 . 1 66 66 LEU CB C 13 41.310 0.021 . 1 . . . . A 2699 LEU CB . 34888 1 802 . 1 . 1 66 66 LEU CG C 13 26.541 0.061 . 1 . . . . A 2699 LEU CG . 34888 1 803 . 1 . 1 66 66 LEU CD1 C 13 26.442 0.041 . 1 . . . . A 2699 LEU CD1 . 34888 1 804 . 1 . 1 66 66 LEU CD2 C 13 22.632 0.031 . 1 . . . . A 2699 LEU CD2 . 34888 1 805 . 1 . 1 66 66 LEU N N 15 123.886 0.034 . 1 . . . . A 2699 LEU N . 34888 1 806 . 1 . 1 67 67 ALA H H 1 9.123 0.003 . 1 . . . . A 2700 ALA H . 34888 1 807 . 1 . 1 67 67 ALA HA H 1 3.770 0.002 . 1 . . . . A 2700 ALA HA . 34888 1 808 . 1 . 1 67 67 ALA HB1 H 1 1.340 0.003 . 1 . . . . A 2700 ALA HB1 . 34888 1 809 . 1 . 1 67 67 ALA HB2 H 1 1.340 0.003 . 1 . . . . A 2700 ALA HB2 . 34888 1 810 . 1 . 1 67 67 ALA HB3 H 1 1.340 0.003 . 1 . . . . A 2700 ALA HB3 . 34888 1 811 . 1 . 1 67 67 ALA C C 13 179.407 0.000 . 1 . . . . A 2700 ALA C . 34888 1 812 . 1 . 1 67 67 ALA CA C 13 55.053 0.016 . 1 . . . . A 2700 ALA CA . 34888 1 813 . 1 . 1 67 67 ALA CB C 13 18.973 0.026 . 1 . . . . A 2700 ALA CB . 34888 1 814 . 1 . 1 67 67 ALA N N 15 120.429 0.015 . 1 . . . . A 2700 ALA N . 34888 1 815 . 1 . 1 68 68 ALA H H 1 7.280 0.003 . 1 . . . . A 2701 ALA H . 34888 1 816 . 1 . 1 68 68 ALA HA H 1 3.970 0.001 . 1 . . . . A 2701 ALA HA . 34888 1 817 . 1 . 1 68 68 ALA HB1 H 1 1.392 0.006 . 1 . . . . A 2701 ALA HB1 . 34888 1 818 . 1 . 1 68 68 ALA HB2 H 1 1.392 0.006 . 1 . . . . A 2701 ALA HB2 . 34888 1 819 . 1 . 1 68 68 ALA HB3 H 1 1.392 0.006 . 1 . . . . A 2701 ALA HB3 . 34888 1 820 . 1 . 1 68 68 ALA C C 13 180.100 0.000 . 1 . . . . A 2701 ALA C . 34888 1 821 . 1 . 1 68 68 ALA CA C 13 54.754 0.024 . 1 . . . . A 2701 ALA CA . 34888 1 822 . 1 . 1 68 68 ALA CB C 13 17.640 0.068 . 1 . . . . A 2701 ALA CB . 34888 1 823 . 1 . 1 68 68 ALA N N 15 118.449 0.022 . 1 . . . . A 2701 ALA N . 34888 1 824 . 1 . 1 69 69 HIS H H 1 7.608 0.003 . 1 . . . . A 2702 HIS H . 34888 1 825 . 1 . 1 69 69 HIS HA H 1 4.169 0.004 . 1 . . . . A 2702 HIS HA . 34888 1 826 . 1 . 1 69 69 HIS HB2 H 1 2.189 0.010 . 2 . . . . A 2702 HIS HB2 . 34888 1 827 . 1 . 1 69 69 HIS HB3 H 1 3.048 0.007 . 2 . . . . A 2702 HIS HB3 . 34888 1 828 . 1 . 1 69 69 HIS HD2 H 1 6.319 0.003 . 1 . . . . A 2702 HIS HD2 . 34888 1 829 . 1 . 1 69 69 HIS HE1 H 1 7.781 0.002 . 1 . . . . A 2702 HIS HE1 . 34888 1 830 . 1 . 1 69 69 HIS C C 13 177.688 0.000 . 1 . . . . A 2702 HIS C . 34888 1 831 . 1 . 1 69 69 HIS CA C 13 59.203 0.023 . 1 . . . . A 2702 HIS CA . 34888 1 832 . 1 . 1 69 69 HIS CB C 13 30.484 0.029 . 1 . . . . A 2702 HIS CB . 34888 1 833 . 1 . 1 69 69 HIS CD2 C 13 116.484 0.085 . 1 . . . . A 2702 HIS CD2 . 34888 1 834 . 1 . 1 69 69 HIS CE1 C 13 139.896 0.094 . 1 . . . . A 2702 HIS CE1 . 34888 1 835 . 1 . 1 69 69 HIS N N 15 118.422 0.024 . 1 . . . . A 2702 HIS N . 34888 1 836 . 1 . 1 69 69 HIS ND1 N 15 239.389 0.000 . 1 . . . . A 2702 HIS ND1 . 34888 1 837 . 1 . 1 69 69 HIS NE2 N 15 166.897 0.019 . 1 . . . . A 2702 HIS NE2 . 34888 1 838 . 1 . 1 70 70 LEU H H 1 8.017 0.004 . 1 . . . . A 2703 LEU H . 34888 1 839 . 1 . 1 70 70 LEU HA H 1 3.809 0.004 . 1 . . . . A 2703 LEU HA . 34888 1 840 . 1 . 1 70 70 LEU HB2 H 1 1.372 0.003 . 2 . . . . A 2703 LEU HB2 . 34888 1 841 . 1 . 1 70 70 LEU HB3 H 1 1.714 0.008 . 2 . . . . A 2703 LEU HB3 . 34888 1 842 . 1 . 1 70 70 LEU HG H 1 1.700 0.000 . 1 . . . . A 2703 LEU HG . 34888 1 843 . 1 . 1 70 70 LEU HD11 H 1 0.399 0.003 . 2 . . . . A 2703 LEU HD11 . 34888 1 844 . 1 . 1 70 70 LEU HD12 H 1 0.399 0.003 . 2 . . . . A 2703 LEU HD12 . 34888 1 845 . 1 . 1 70 70 LEU HD13 H 1 0.399 0.003 . 2 . . . . A 2703 LEU HD13 . 34888 1 846 . 1 . 1 70 70 LEU HD21 H 1 0.682 0.005 . 2 . . . . A 2703 LEU HD21 . 34888 1 847 . 1 . 1 70 70 LEU HD22 H 1 0.682 0.005 . 2 . . . . A 2703 LEU HD22 . 34888 1 848 . 1 . 1 70 70 LEU HD23 H 1 0.682 0.005 . 2 . . . . A 2703 LEU HD23 . 34888 1 849 . 1 . 1 70 70 LEU C C 13 177.682 0.000 . 1 . . . . A 2703 LEU C . 34888 1 850 . 1 . 1 70 70 LEU CA C 13 56.191 0.015 . 1 . . . . A 2703 LEU CA . 34888 1 851 . 1 . 1 70 70 LEU CB C 13 42.480 0.026 . 1 . . . . A 2703 LEU CB . 34888 1 852 . 1 . 1 70 70 LEU CG C 13 26.745 0.068 . 1 . . . . A 2703 LEU CG . 34888 1 853 . 1 . 1 70 70 LEU CD1 C 13 25.675 0.047 . 1 . . . . A 2703 LEU CD1 . 34888 1 854 . 1 . 1 70 70 LEU CD2 C 13 22.038 0.031 . 1 . . . . A 2703 LEU CD2 . 34888 1 855 . 1 . 1 70 70 LEU N N 15 118.080 0.011 . 1 . . . . A 2703 LEU N . 34888 1 856 . 1 . 1 71 71 ALA H H 1 7.603 0.003 . 1 . . . . A 2704 ALA H . 34888 1 857 . 1 . 1 71 71 ALA HA H 1 4.317 0.005 . 1 . . . . A 2704 ALA HA . 34888 1 858 . 1 . 1 71 71 ALA HB1 H 1 1.356 0.004 . 1 . . . . A 2704 ALA HB1 . 34888 1 859 . 1 . 1 71 71 ALA HB2 H 1 1.356 0.004 . 1 . . . . A 2704 ALA HB2 . 34888 1 860 . 1 . 1 71 71 ALA HB3 H 1 1.356 0.004 . 1 . . . . A 2704 ALA HB3 . 34888 1 861 . 1 . 1 71 71 ALA C C 13 176.407 0.000 . 1 . . . . A 2704 ALA C . 34888 1 862 . 1 . 1 71 71 ALA CA C 13 52.210 0.029 . 1 . . . . A 2704 ALA CA . 34888 1 863 . 1 . 1 71 71 ALA CB C 13 18.823 0.035 . 1 . . . . A 2704 ALA CB . 34888 1 864 . 1 . 1 71 71 ALA N N 15 122.210 0.031 . 1 . . . . A 2704 ALA N . 34888 1 865 . 1 . 1 72 72 ARG H H 1 7.209 0.003 . 1 . . . . A 2705 ARG H . 34888 1 866 . 1 . 1 72 72 ARG HA H 1 3.983 0.003 . 1 . . . . A 2705 ARG HA . 34888 1 867 . 1 . 1 72 72 ARG HB2 H 1 1.724 0.003 . 2 . . . . A 2705 ARG HB2 . 34888 1 868 . 1 . 1 72 72 ARG HB3 H 1 1.724 0.003 . 2 . . . . A 2705 ARG HB3 . 34888 1 869 . 1 . 1 72 72 ARG HG2 H 1 1.513 0.011 . 2 . . . . A 2705 ARG HG2 . 34888 1 870 . 1 . 1 72 72 ARG HG3 H 1 1.579 0.008 . 2 . . . . A 2705 ARG HG3 . 34888 1 871 . 1 . 1 72 72 ARG HD2 H 1 3.098 0.005 . 2 . . . . A 2705 ARG HD2 . 34888 1 872 . 1 . 1 72 72 ARG HD3 H 1 3.098 0.005 . 2 . . . . A 2705 ARG HD3 . 34888 1 873 . 1 . 1 72 72 ARG CA C 13 58.026 0.049 . 1 . . . . A 2705 ARG CA . 34888 1 874 . 1 . 1 72 72 ARG CB C 13 30.724 0.033 . 1 . . . . A 2705 ARG CB . 34888 1 875 . 1 . 1 72 72 ARG CG C 13 26.932 0.022 . 1 . . . . A 2705 ARG CG . 34888 1 876 . 1 . 1 72 72 ARG CD C 13 43.472 0.068 . 1 . . . . A 2705 ARG CD . 34888 1 877 . 1 . 1 72 72 ARG N N 15 124.897 0.016 . 1 . . . . A 2705 ARG N . 34888 1 878 . 2 . 2 1 1 PNS H281 H 1 3.564 0.003 . 2 . . . . A 2801 PNS H281 . 34888 1 879 . 2 . 2 1 1 PNS H282 H 1 3.231 0.000 . 2 . . . . A 2801 PNS H282 . 34888 1 880 . 2 . 2 1 1 PNS H301 H 1 0.710 0.003 . 2 . . . . A 2801 PNS H301 . 34888 1 881 . 2 . 2 1 1 PNS H302 H 1 0.710 0.003 . 2 . . . . A 2801 PNS H302 . 34888 1 882 . 2 . 2 1 1 PNS H303 H 1 0.710 0.003 . 2 . . . . A 2801 PNS H303 . 34888 1 883 . 2 . 2 1 1 PNS H311 H 1 0.631 0.004 . 2 . . . . A 2801 PNS H311 . 34888 1 884 . 2 . 2 1 1 PNS H312 H 1 0.631 0.004 . 2 . . . . A 2801 PNS H312 . 34888 1 885 . 2 . 2 1 1 PNS H313 H 1 0.631 0.004 . 2 . . . . A 2801 PNS H313 . 34888 1 886 . 2 . 2 1 1 PNS H32 H 1 3.893 0.003 . 1 . . . . A 2801 PNS H32 . 34888 1 887 . 2 . 2 1 1 PNS H36 H 1 7.876 0.003 . 1 . . . . A 2801 PNS H36 . 34888 1 888 . 2 . 2 1 1 PNS H371 H 1 3.348 0.004 . 2 . . . . A 2801 PNS H371 . 34888 1 889 . 2 . 2 1 1 PNS H372 H 1 3.348 0.004 . 2 . . . . A 2801 PNS H372 . 34888 1 890 . 2 . 2 1 1 PNS H381 H 1 2.324 0.004 . 2 . . . . A 2801 PNS H381 . 34888 1 891 . 2 . 2 1 1 PNS H382 H 1 2.324 0.004 . 2 . . . . A 2801 PNS H382 . 34888 1 892 . 2 . 2 1 1 PNS H41 H 1 8.051 0.004 . 1 . . . . A 2801 PNS H41 . 34888 1 893 . 2 . 2 1 1 PNS H421 H 1 3.196 0.003 . 2 . . . . A 2801 PNS H421 . 34888 1 894 . 2 . 2 1 1 PNS H422 H 1 3.196 0.003 . 2 . . . . A 2801 PNS H422 . 34888 1 895 . 2 . 2 1 1 PNS H431 H 1 2.495 0.003 . 2 . . . . A 2801 PNS H431 . 34888 1 896 . 2 . 2 1 1 PNS H432 H 1 2.495 0.003 . 2 . . . . A 2801 PNS H432 . 34888 1 897 . 2 . 2 1 1 PNS C28 C 13 35.975 0.001 . 1 . . . . A 2801 PNS C28 . 34888 1 898 . 2 . 2 1 1 PNS C30 C 13 23.350 0.000 . 1 . . . . A 2801 PNS C30 . 34888 1 899 . 2 . 2 1 1 PNS C31 C 13 21.392 0.000 . 1 . . . . A 2801 PNS C31 . 34888 1 900 . 2 . 2 1 1 PNS C32 C 13 38.735 0.000 . 1 . . . . A 2801 PNS C32 . 34888 1 901 . 2 . 2 1 1 PNS C37 C 13 38.123 0.000 . 1 . . . . A 2801 PNS C37 . 34888 1 902 . 2 . 2 1 1 PNS C38 C 13 37.930 0.000 . 1 . . . . A 2801 PNS C38 . 34888 1 903 . 2 . 2 1 1 PNS C42 C 13 45.046 0.000 . 1 . . . . A 2801 PNS C42 . 34888 1 904 . 2 . 2 1 1 PNS C43 C 13 26.007 0.000 . 1 . . . . A 2801 PNS C43 . 34888 1 905 . 2 . 2 1 1 PNS N36 N 15 119.954 0.000 . 1 . . . . A 2801 PNS N36 . 34888 1 906 . 2 . 2 1 1 PNS N41 N 15 124.469 0.000 . 1 . . . . A 2801 PNS N41 . 34888 1 stop_ save_