data_34666 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34666 _Entry.Title ; NMR Structure of RgpB C-terminal Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-16 _Entry.Accession_date 2021-09-16 _Entry.Last_release_date 2021-10-25 _Entry.Original_release_date 2021-10-25 _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. Dorgan B. J. . . 34666 2 M. Curtis M. A. . . 34666 3 J. Garnett J. A. . . 34666 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CTD . 34666 Ig-like . 34666 'PROTEIN TRANSPORT' . 34666 T9SS . 34666 gingipain . 34666 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34666 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 353 34666 '15N chemical shifts' 83 34666 '1H chemical shifts' 541 34666 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 . . 2022-09-21 . original BMRB . 34666 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7PQ4 'BMRB Entry Tracking System' 34666 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34666 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR structure of RgpB C-terminal Domain ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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. Dorgan B. J. . . 34666 1 2 M. Curtis M. A. . . 34666 1 3 J. Garnett J. A. . . 34666 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34666 _Assembly.ID 1 _Assembly.Name 'Arginine-specific cysteine proteinase (Arg-gingipain)' _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 . . . . . . 34666 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34666 _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 ; MAHHHHHHVDDDDKMGTSIA DVANDKPYTVAVSGKTITVE SPAAGLTIFDMNGRRVATAK NRMVFEAQNGVYAVRIATEG KTYTEKVIVK ; _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 90 _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 9854.143 _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 1 647 MET . 34666 1 2 648 ALA . 34666 1 3 649 HIS . 34666 1 4 650 HIS . 34666 1 5 651 HIS . 34666 1 6 652 HIS . 34666 1 7 653 HIS . 34666 1 8 654 HIS . 34666 1 9 655 VAL . 34666 1 10 656 ASP . 34666 1 11 657 ASP . 34666 1 12 658 ASP . 34666 1 13 659 ASP . 34666 1 14 660 LYS . 34666 1 15 661 MET . 34666 1 16 662 GLY . 34666 1 17 663 THR . 34666 1 18 664 SER . 34666 1 19 665 ILE . 34666 1 20 666 ALA . 34666 1 21 667 ASP . 34666 1 22 668 VAL . 34666 1 23 669 ALA . 34666 1 24 670 ASN . 34666 1 25 671 ASP . 34666 1 26 672 LYS . 34666 1 27 673 PRO . 34666 1 28 674 TYR . 34666 1 29 675 THR . 34666 1 30 676 VAL . 34666 1 31 677 ALA . 34666 1 32 678 VAL . 34666 1 33 679 SER . 34666 1 34 680 GLY . 34666 1 35 681 LYS . 34666 1 36 682 THR . 34666 1 37 683 ILE . 34666 1 38 684 THR . 34666 1 39 685 VAL . 34666 1 40 686 GLU . 34666 1 41 687 SER . 34666 1 42 688 PRO . 34666 1 43 689 ALA . 34666 1 44 690 ALA . 34666 1 45 691 GLY . 34666 1 46 692 LEU . 34666 1 47 693 THR . 34666 1 48 694 ILE . 34666 1 49 695 PHE . 34666 1 50 696 ASP . 34666 1 51 697 MET . 34666 1 52 698 ASN . 34666 1 53 699 GLY . 34666 1 54 700 ARG . 34666 1 55 701 ARG . 34666 1 56 702 VAL . 34666 1 57 703 ALA . 34666 1 58 704 THR . 34666 1 59 705 ALA . 34666 1 60 706 LYS . 34666 1 61 707 ASN . 34666 1 62 708 ARG . 34666 1 63 709 MET . 34666 1 64 710 VAL . 34666 1 65 711 PHE . 34666 1 66 712 GLU . 34666 1 67 713 ALA . 34666 1 68 714 GLN . 34666 1 69 715 ASN . 34666 1 70 716 GLY . 34666 1 71 717 VAL . 34666 1 72 718 TYR . 34666 1 73 719 ALA . 34666 1 74 720 VAL . 34666 1 75 721 ARG . 34666 1 76 722 ILE . 34666 1 77 723 ALA . 34666 1 78 724 THR . 34666 1 79 725 GLU . 34666 1 80 726 GLY . 34666 1 81 727 LYS . 34666 1 82 728 THR . 34666 1 83 729 TYR . 34666 1 84 730 THR . 34666 1 85 731 GLU . 34666 1 86 732 LYS . 34666 1 87 733 VAL . 34666 1 88 734 ILE . 34666 1 89 735 VAL . 34666 1 90 736 LYS . 34666 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 . MET 1 1 34666 1 . ALA 2 2 34666 1 . HIS 3 3 34666 1 . HIS 4 4 34666 1 . HIS 5 5 34666 1 . HIS 6 6 34666 1 . HIS 7 7 34666 1 . HIS 8 8 34666 1 . VAL 9 9 34666 1 . ASP 10 10 34666 1 . ASP 11 11 34666 1 . ASP 12 12 34666 1 . ASP 13 13 34666 1 . LYS 14 14 34666 1 . MET 15 15 34666 1 . GLY 16 16 34666 1 . THR 17 17 34666 1 . SER 18 18 34666 1 . ILE 19 19 34666 1 . ALA 20 20 34666 1 . ASP 21 21 34666 1 . VAL 22 22 34666 1 . ALA 23 23 34666 1 . ASN 24 24 34666 1 . ASP 25 25 34666 1 . LYS 26 26 34666 1 . PRO 27 27 34666 1 . TYR 28 28 34666 1 . THR 29 29 34666 1 . VAL 30 30 34666 1 . ALA 31 31 34666 1 . VAL 32 32 34666 1 . SER 33 33 34666 1 . GLY 34 34 34666 1 . LYS 35 35 34666 1 . THR 36 36 34666 1 . ILE 37 37 34666 1 . THR 38 38 34666 1 . VAL 39 39 34666 1 . GLU 40 40 34666 1 . SER 41 41 34666 1 . PRO 42 42 34666 1 . ALA 43 43 34666 1 . ALA 44 44 34666 1 . GLY 45 45 34666 1 . LEU 46 46 34666 1 . THR 47 47 34666 1 . ILE 48 48 34666 1 . PHE 49 49 34666 1 . ASP 50 50 34666 1 . MET 51 51 34666 1 . ASN 52 52 34666 1 . GLY 53 53 34666 1 . ARG 54 54 34666 1 . ARG 55 55 34666 1 . VAL 56 56 34666 1 . ALA 57 57 34666 1 . THR 58 58 34666 1 . ALA 59 59 34666 1 . LYS 60 60 34666 1 . ASN 61 61 34666 1 . ARG 62 62 34666 1 . MET 63 63 34666 1 . VAL 64 64 34666 1 . PHE 65 65 34666 1 . GLU 66 66 34666 1 . ALA 67 67 34666 1 . GLN 68 68 34666 1 . ASN 69 69 34666 1 . GLY 70 70 34666 1 . VAL 71 71 34666 1 . TYR 72 72 34666 1 . ALA 73 73 34666 1 . VAL 74 74 34666 1 . ARG 75 75 34666 1 . ILE 76 76 34666 1 . ALA 77 77 34666 1 . THR 78 78 34666 1 . GLU 79 79 34666 1 . GLY 80 80 34666 1 . LYS 81 81 34666 1 . THR 82 82 34666 1 . TYR 83 83 34666 1 . THR 84 84 34666 1 . GLU 85 85 34666 1 . LYS 86 86 34666 1 . VAL 87 87 34666 1 . ILE 88 88 34666 1 . VAL 89 89 34666 1 . LYS 90 90 34666 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34666 _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 . 837 organism . 'Porphyromonas gingivalis' 'Porphyromonas gingivalis' . . Bacteria . Porphyromonas gingivalis . . . . . . . 53978 . . . . . 34666 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 34666 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . Plasmid . . pET46 . . . 34666 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34666 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] RgpB-CTD (G662-K736), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM sodium azide, 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 'RgpB-CTD (G662-K736)' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34666 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34666 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34666 1 4 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 34666 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 34666 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 70 . mM 34666 1 pH 6 . pH 34666 1 pressure 1 . atm 34666 1 temperature 310 . K 34666 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34666 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34666 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34666 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34666 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34666 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34666 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34666 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34666 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34666 3 'peak picking' . 34666 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34666 _Software.ID 4 _Software.Type . _Software.Name DANGLE _Software.Version 1.1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cheung, Maguire, Stevens and Broadhurst' . . 34666 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 34666 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34666 _Software.ID 5 _Software.Type . _Software.Name 'WHAT IF' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Vriend . . 34666 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34666 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34666 _Software.ID 6 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34666 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34666 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 34666 _Software.ID 7 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34666 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34666 7 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 34666 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 34666 _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 HD' . 900 . . . 34666 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 34666 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 3 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 6 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 9 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 10 HBCBCGCDHD no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 11 HBCBCGCDCEHE no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34666 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 34666 _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 0.0 external indirect 0.25144953 . . . . . 34666 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 34666 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . 34666 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 34666 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34666 1 2 '3D HNCO' . . . 34666 1 3 '3D HNCACO' . . . 34666 1 4 '3D HNCACB' . . . 34666 1 5 '3D CBCA(CO)NH' . . . 34666 1 6 '3D H(CCO)NH' . . . 34666 1 7 '3D C(CO)NH' . . . 34666 1 8 '3D HCCH-TOCSY' . . . 34666 1 9 '3D CCH-TOCSY' . . . 34666 1 10 HBCBCGCDHD . . . 34666 1 11 HBCBCGCDCEHE . . . 34666 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 34666 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 8 8 HIS HA H 1 4.665 . . 1 . . 631 . A 654 HIS HA . 34666 1 2 . 1 . 1 8 8 HIS HB2 H 1 3.181 . . 1 . . 807 . A 654 HIS HB2 . 34666 1 3 . 1 . 1 8 8 HIS HB3 H 1 3.181 . . 1 . . 808 . A 654 HIS HB3 . 34666 1 4 . 1 . 1 8 8 HIS C C 13 174.429 . . 1 . . 375 . A 654 HIS C . 34666 1 5 . 1 . 1 8 8 HIS CA C 13 55.870 0.028 . 1 . . 374 . A 654 HIS CA . 34666 1 6 . 1 . 1 8 8 HIS CB C 13 29.684 0.038 . 1 . . 376 . A 654 HIS CB . 34666 1 7 . 1 . 1 9 9 VAL H H 1 8.101 0.003 . 1 . . 153 . A 655 VAL H . 34666 1 8 . 1 . 1 9 9 VAL C C 13 175.555 0.007 . 1 . . 344 . A 655 VAL C . 34666 1 9 . 1 . 1 9 9 VAL CA C 13 62.286 0.031 . 1 . . 342 . A 655 VAL CA . 34666 1 10 . 1 . 1 9 9 VAL CB C 13 32.854 0.042 . 1 . . 343 . A 655 VAL CB . 34666 1 11 . 1 . 1 9 9 VAL CG1 C 13 21.004 . . 2 . . 470 . A 655 VAL CG1 . 34666 1 12 . 1 . 1 9 9 VAL CG2 C 13 20.434 . . 2 . . 471 . A 655 VAL CG2 . 34666 1 13 . 1 . 1 9 9 VAL N N 15 121.586 0.035 . 1 . . 154 . A 655 VAL N . 34666 1 14 . 1 . 1 10 10 ASP H H 1 8.374 0.006 . 1 . . 35 . A 656 ASP H . 34666 1 15 . 1 . 1 10 10 ASP C C 13 176.056 0.039 . 1 . . 197 . A 656 ASP C . 34666 1 16 . 1 . 1 10 10 ASP CA C 13 54.608 0.036 . 1 . . 196 . A 656 ASP CA . 34666 1 17 . 1 . 1 10 10 ASP CB C 13 41.295 0.051 . 1 . . 195 . A 656 ASP CB . 34666 1 18 . 1 . 1 10 10 ASP N N 15 122.953 0.028 . 1 . . 36 . A 656 ASP N . 34666 1 19 . 1 . 1 11 11 ASP H H 1 8.154 0.002 . 1 . . 145 . A 657 ASP H . 34666 1 20 . 1 . 1 11 11 ASP C C 13 176.269 . . 1 . . 334 . A 657 ASP C . 34666 1 21 . 1 . 1 11 11 ASP CA C 13 55.010 . . 1 . . 332 . A 657 ASP CA . 34666 1 22 . 1 . 1 11 11 ASP CB C 13 41.590 . . 1 . . 333 . A 657 ASP CB . 34666 1 23 . 1 . 1 11 11 ASP N N 15 120.234 0.058 . 1 . . 146 . A 657 ASP N . 34666 1 24 . 1 . 1 12 12 ASP C C 13 176.284 0.013 . 1 . . 367 . A 658 ASP C . 34666 1 25 . 1 . 1 12 12 ASP CA C 13 54.666 0.031 . 1 . . 379 . A 658 ASP CA . 34666 1 26 . 1 . 1 12 12 ASP CB C 13 41.135 . . 1 . . 366 . A 658 ASP CB . 34666 1 27 . 1 . 1 13 13 ASP H H 1 8.211 0.003 . 1 . . 69 . A 659 ASP H . 34666 1 28 . 1 . 1 13 13 ASP HA H 1 4.578 0.007 . 1 . . 804 . A 659 ASP HA . 34666 1 29 . 1 . 1 13 13 ASP HB2 H 1 2.729 . . 1 . . 805 . A 659 ASP HB2 . 34666 1 30 . 1 . 1 13 13 ASP HB3 H 1 2.729 . . 1 . . 806 . A 659 ASP HB3 . 34666 1 31 . 1 . 1 13 13 ASP C C 13 176.640 0.009 . 1 . . 369 . A 659 ASP C . 34666 1 32 . 1 . 1 13 13 ASP CA C 13 54.675 0.084 . 1 . . 368 . A 659 ASP CA . 34666 1 33 . 1 . 1 13 13 ASP CB C 13 40.914 0.084 . 1 . . 239 . A 659 ASP CB . 34666 1 34 . 1 . 1 13 13 ASP N N 15 120.557 0.032 . 1 . . 70 . A 659 ASP N . 34666 1 35 . 1 . 1 14 14 LYS H H 1 8.114 0.006 . 1 . . 95 . A 660 LYS H . 34666 1 36 . 1 . 1 14 14 LYS HA H 1 4.286 0.008 . 1 . . 638 . A 660 LYS HA . 34666 1 37 . 1 . 1 14 14 LYS HB2 H 1 1.887 0.003 . 2 . . 784 . A 660 LYS HB2 . 34666 1 38 . 1 . 1 14 14 LYS HB3 H 1 1.815 0.004 . 2 . . 785 . A 660 LYS HB3 . 34666 1 39 . 1 . 1 14 14 LYS HG2 H 1 1.457 0.001 . 2 . . 786 . A 660 LYS HG2 . 34666 1 40 . 1 . 1 14 14 LYS HG3 H 1 1.423 0.007 . 2 . . 787 . A 660 LYS HG3 . 34666 1 41 . 1 . 1 14 14 LYS HD2 H 1 1.673 0.0 . 1 . . 788 . A 660 LYS HD2 . 34666 1 42 . 1 . 1 14 14 LYS HD3 H 1 1.673 0.0 . 1 . . 789 . A 660 LYS HD3 . 34666 1 43 . 1 . 1 14 14 LYS HE2 H 1 3.016 0.008 . 2 . . 639 . A 660 LYS HE2 . 34666 1 44 . 1 . 1 14 14 LYS HE3 H 1 3.020 0.012 . 2 . . 640 . A 660 LYS HE3 . 34666 1 45 . 1 . 1 14 14 LYS C C 13 177.069 0.015 . 1 . . 365 . A 660 LYS C . 34666 1 46 . 1 . 1 14 14 LYS CA C 13 56.540 0.089 . 1 . . 271 . A 660 LYS CA . 34666 1 47 . 1 . 1 14 14 LYS CB C 13 32.491 0.045 . 1 . . 364 . A 660 LYS CB . 34666 1 48 . 1 . 1 14 14 LYS CG C 13 24.685 . . 1 . . 468 . A 660 LYS CG . 34666 1 49 . 1 . 1 14 14 LYS CD C 13 28.794 . . 1 . . 467 . A 660 LYS CD . 34666 1 50 . 1 . 1 14 14 LYS CE C 13 40.925 . . 1 . . 469 . A 660 LYS CE . 34666 1 51 . 1 . 1 14 14 LYS N N 15 120.505 0.035 . 1 . . 96 . A 660 LYS N . 34666 1 52 . 1 . 1 15 15 MET H H 1 8.221 0.005 . 1 . . 141 . A 661 MET H . 34666 1 53 . 1 . 1 15 15 MET HA H 1 4.472 0.005 . 1 . . 637 . A 661 MET HA . 34666 1 54 . 1 . 1 15 15 MET HB2 H 1 2.116 0.008 . 2 . . 782 . A 661 MET HB2 . 34666 1 55 . 1 . 1 15 15 MET HB3 H 1 2.075 0.005 . 2 . . 783 . A 661 MET HB3 . 34666 1 56 . 1 . 1 15 15 MET HG2 H 1 2.630 0.003 . 2 . . 780 . A 661 MET HG2 . 34666 1 57 . 1 . 1 15 15 MET HG3 H 1 2.537 0.004 . 2 . . 781 . A 661 MET HG3 . 34666 1 58 . 1 . 1 15 15 MET C C 13 176.967 0.011 . 1 . . 378 . A 661 MET C . 34666 1 59 . 1 . 1 15 15 MET CA C 13 55.692 0.053 . 1 . . 328 . A 661 MET CA . 34666 1 60 . 1 . 1 15 15 MET CB C 13 32.404 0.087 . 1 . . 380 . A 661 MET CB . 34666 1 61 . 1 . 1 15 15 MET CG C 13 31.996 0.105 . 1 . . 466 . A 661 MET CG . 34666 1 62 . 1 . 1 15 15 MET N N 15 119.648 0.029 . 1 . . 142 . A 661 MET N . 34666 1 63 . 1 . 1 16 16 GLY H H 1 8.305 0.007 . 1 . . 15 . A 662 GLY H . 34666 1 64 . 1 . 1 16 16 GLY HA2 H 1 4.006 0.006 . 2 . . 635 . A 662 GLY HA2 . 34666 1 65 . 1 . 1 16 16 GLY HA3 H 1 4.053 0.009 . 2 . . 636 . A 662 GLY HA3 . 34666 1 66 . 1 . 1 16 16 GLY C C 13 174.353 0.017 . 1 . . 177 . A 662 GLY C . 34666 1 67 . 1 . 1 16 16 GLY CA C 13 45.623 0.057 . 1 . . 176 . A 662 GLY CA . 34666 1 68 . 1 . 1 16 16 GLY N N 15 109.520 0.029 . 1 . . 16 . A 662 GLY N . 34666 1 69 . 1 . 1 17 17 THR H H 1 7.985 0.009 . 1 . . 65 . A 663 THR H . 34666 1 70 . 1 . 1 17 17 THR HA H 1 4.400 0.014 . 1 . . 633 . A 663 THR HA . 34666 1 71 . 1 . 1 17 17 THR HB H 1 4.250 0.008 . 1 . . 634 . A 663 THR HB . 34666 1 72 . 1 . 1 17 17 THR HG21 H 1 1.204 0.009 . 1 . . 632 . A 663 THR HG21 . 34666 1 73 . 1 . 1 17 17 THR HG22 H 1 1.204 0.009 . 1 . . 632 . A 663 THR HG22 . 34666 1 74 . 1 . 1 17 17 THR HG23 H 1 1.204 0.009 . 1 . . 632 . A 663 THR HG23 . 34666 1 75 . 1 . 1 17 17 THR C C 13 174.660 0.047 . 1 . . 235 . A 663 THR C . 34666 1 76 . 1 . 1 17 17 THR CA C 13 61.793 0.065 . 1 . . 233 . A 663 THR CA . 34666 1 77 . 1 . 1 17 17 THR CB C 13 69.807 0.055 . 1 . . 234 . A 663 THR CB . 34666 1 78 . 1 . 1 17 17 THR CG2 C 13 21.508 0.044 . 1 . . 465 . A 663 THR CG2 . 34666 1 79 . 1 . 1 17 17 THR N N 15 113.147 0.048 . 1 . . 66 . A 663 THR N . 34666 1 80 . 1 . 1 18 18 SER H H 1 8.338 0.007 . 1 . . 151 . A 664 SER H . 34666 1 81 . 1 . 1 18 18 SER HA H 1 4.539 0.003 . 1 . . 779 . A 664 SER HA . 34666 1 82 . 1 . 1 18 18 SER HB2 H 1 3.877 0.001 . 1 . . 777 . A 664 SER HB2 . 34666 1 83 . 1 . 1 18 18 SER HB3 H 1 3.877 0.001 . 1 . . 778 . A 664 SER HB3 . 34666 1 84 . 1 . 1 18 18 SER C C 13 174.443 0.045 . 1 . . 353 . A 664 SER C . 34666 1 85 . 1 . 1 18 18 SER CA C 13 58.193 0.047 . 1 . . 340 . A 664 SER CA . 34666 1 86 . 1 . 1 18 18 SER CB C 13 63.894 0.107 . 1 . . 341 . A 664 SER CB . 34666 1 87 . 1 . 1 18 18 SER N N 15 118.450 0.099 . 1 . . 152 . A 664 SER N . 34666 1 88 . 1 . 1 19 19 ILE H H 1 8.100 0.008 . 1 . . 39 . A 665 ILE H . 34666 1 89 . 1 . 1 19 19 ILE HA H 1 4.194 0.004 . 1 . . 629 . A 665 ILE HA . 34666 1 90 . 1 . 1 19 19 ILE HB H 1 1.882 0.004 . 1 . . 630 . A 665 ILE HB . 34666 1 91 . 1 . 1 19 19 ILE HG12 H 1 1.451 0.007 . 2 . . 773 . A 665 ILE HG12 . 34666 1 92 . 1 . 1 19 19 ILE HG13 H 1 1.183 0.008 . 2 . . 774 . A 665 ILE HG13 . 34666 1 93 . 1 . 1 19 19 ILE HG21 H 1 0.913 0.017 . 1 . . 775 . A 665 ILE HG21 . 34666 1 94 . 1 . 1 19 19 ILE HG22 H 1 0.913 0.017 . 1 . . 775 . A 665 ILE HG22 . 34666 1 95 . 1 . 1 19 19 ILE HG23 H 1 0.913 0.017 . 1 . . 775 . A 665 ILE HG23 . 34666 1 96 . 1 . 1 19 19 ILE HD11 H 1 0.861 0.008 . 1 . . 776 . A 665 ILE HD11 . 34666 1 97 . 1 . 1 19 19 ILE HD12 H 1 0.861 0.008 . 1 . . 776 . A 665 ILE HD12 . 34666 1 98 . 1 . 1 19 19 ILE HD13 H 1 0.861 0.008 . 1 . . 776 . A 665 ILE HD13 . 34666 1 99 . 1 . 1 19 19 ILE C C 13 175.835 0.012 . 1 . . 203 . A 665 ILE C . 34666 1 100 . 1 . 1 19 19 ILE CA C 13 61.243 0.08 . 1 . . 201 . A 665 ILE CA . 34666 1 101 . 1 . 1 19 19 ILE CB C 13 38.697 0.097 . 1 . . 202 . A 665 ILE CB . 34666 1 102 . 1 . 1 19 19 ILE CG1 C 13 27.278 0.047 . 1 . . 462 . A 665 ILE CG1 . 34666 1 103 . 1 . 1 19 19 ILE CG2 C 13 17.623 0.058 . 1 . . 463 . A 665 ILE CG2 . 34666 1 104 . 1 . 1 19 19 ILE CD1 C 13 13.103 0.039 . 1 . . 464 . A 665 ILE CD1 . 34666 1 105 . 1 . 1 19 19 ILE N N 15 122.330 0.079 . 1 . . 40 . A 665 ILE N . 34666 1 106 . 1 . 1 20 20 ALA H H 1 8.179 0.007 . 1 . . 25 . A 666 ALA H . 34666 1 107 . 1 . 1 20 20 ALA HA H 1 4.384 0.022 . 1 . . 627 . A 666 ALA HA . 34666 1 108 . 1 . 1 20 20 ALA HB1 H 1 1.393 0.024 . 1 . . 628 . A 666 ALA HB1 . 34666 1 109 . 1 . 1 20 20 ALA HB2 H 1 1.393 0.024 . 1 . . 628 . A 666 ALA HB2 . 34666 1 110 . 1 . 1 20 20 ALA HB3 H 1 1.393 0.024 . 1 . . 628 . A 666 ALA HB3 . 34666 1 111 . 1 . 1 20 20 ALA C C 13 177.256 0.005 . 1 . . 223 . A 666 ALA C . 34666 1 112 . 1 . 1 20 20 ALA CA C 13 52.490 0.101 . 1 . . 186 . A 666 ALA CA . 34666 1 113 . 1 . 1 20 20 ALA CB C 13 19.493 0.02 . 1 . . 187 . A 666 ALA CB . 34666 1 114 . 1 . 1 20 20 ALA N N 15 127.111 0.049 . 1 . . 26 . A 666 ALA N . 34666 1 115 . 1 . 1 21 21 ASP H H 1 8.155 0.006 . 1 . . 79 . A 667 ASP H . 34666 1 116 . 1 . 1 21 21 ASP HA H 1 4.650 0.011 . 1 . . 624 . A 667 ASP HA . 34666 1 117 . 1 . 1 21 21 ASP HB2 H 1 2.619 0.009 . 2 . . 625 . A 667 ASP HB2 . 34666 1 118 . 1 . 1 21 21 ASP HB3 H 1 2.718 0.012 . 2 . . 626 . A 667 ASP HB3 . 34666 1 119 . 1 . 1 21 21 ASP C C 13 176.301 0.012 . 1 . . 253 . A 667 ASP C . 34666 1 120 . 1 . 1 21 21 ASP CA C 13 54.469 0.055 . 1 . . 252 . A 667 ASP CA . 34666 1 121 . 1 . 1 21 21 ASP CB C 13 41.279 0.037 . 1 . . 251 . A 667 ASP CB . 34666 1 122 . 1 . 1 21 21 ASP N N 15 119.801 0.081 . 1 . . 80 . A 667 ASP N . 34666 1 123 . 1 . 1 22 22 VAL H H 1 7.906 0.009 . 1 . . 105 . A 668 VAL H . 34666 1 124 . 1 . 1 22 22 VAL HA H 1 4.124 0.009 . 1 . . 620 . A 668 VAL HA . 34666 1 125 . 1 . 1 22 22 VAL HB H 1 2.132 0.007 . 1 . . 621 . A 668 VAL HB . 34666 1 126 . 1 . 1 22 22 VAL HG11 H 1 0.937 0.008 . 2 . . 622 . A 668 VAL HG11 . 34666 1 127 . 1 . 1 22 22 VAL HG12 H 1 0.937 0.008 . 2 . . 622 . A 668 VAL HG12 . 34666 1 128 . 1 . 1 22 22 VAL HG13 H 1 0.937 0.008 . 2 . . 622 . A 668 VAL HG13 . 34666 1 129 . 1 . 1 22 22 VAL HG21 H 1 0.943 0.02 . 2 . . 623 . A 668 VAL HG21 . 34666 1 130 . 1 . 1 22 22 VAL HG22 H 1 0.943 0.02 . 2 . . 623 . A 668 VAL HG22 . 34666 1 131 . 1 . 1 22 22 VAL HG23 H 1 0.943 0.02 . 2 . . 623 . A 668 VAL HG23 . 34666 1 132 . 1 . 1 22 22 VAL C C 13 175.926 0.01 . 1 . . 385 . A 668 VAL C . 34666 1 133 . 1 . 1 22 22 VAL CA C 13 62.225 0.06 . 1 . . 386 . A 668 VAL CA . 34666 1 134 . 1 . 1 22 22 VAL CB C 13 32.660 0.049 . 1 . . 387 . A 668 VAL CB . 34666 1 135 . 1 . 1 22 22 VAL CG1 C 13 20.527 0.004 . 2 . . 461 . A 668 VAL CG1 . 34666 1 136 . 1 . 1 22 22 VAL CG2 C 13 21.059 . . 2 . . 772 . A 668 VAL CG2 . 34666 1 137 . 1 . 1 22 22 VAL N N 15 119.518 0.022 . 1 . . 106 . A 668 VAL N . 34666 1 138 . 1 . 1 23 23 ALA H H 1 8.250 0.007 . 1 . . 33 . A 669 ALA H . 34666 1 139 . 1 . 1 23 23 ALA HA H 1 4.324 0.007 . 1 . . 618 . A 669 ALA HA . 34666 1 140 . 1 . 1 23 23 ALA HB1 H 1 1.394 0.007 . 1 . . 619 . A 669 ALA HB1 . 34666 1 141 . 1 . 1 23 23 ALA HB2 H 1 1.394 0.007 . 1 . . 619 . A 669 ALA HB2 . 34666 1 142 . 1 . 1 23 23 ALA HB3 H 1 1.394 0.007 . 1 . . 619 . A 669 ALA HB3 . 34666 1 143 . 1 . 1 23 23 ALA C C 13 177.414 0.002 . 1 . . 390 . A 669 ALA C . 34666 1 144 . 1 . 1 23 23 ALA CA C 13 52.593 0.074 . 1 . . 388 . A 669 ALA CA . 34666 1 145 . 1 . 1 23 23 ALA CB C 13 19.295 0.022 . 1 . . 389 . A 669 ALA CB . 34666 1 146 . 1 . 1 23 23 ALA N N 15 126.593 0.043 . 1 . . 34 . A 669 ALA N . 34666 1 147 . 1 . 1 24 24 ASN H H 1 8.196 0.006 . 1 . . 83 . A 670 ASN H . 34666 1 148 . 1 . 1 24 24 ASN HA H 1 4.701 0.006 . 1 . . 615 . A 670 ASN HA . 34666 1 149 . 1 . 1 24 24 ASN HB2 H 1 2.728 0.008 . 2 . . 616 . A 670 ASN HB2 . 34666 1 150 . 1 . 1 24 24 ASN HB3 H 1 2.832 0.003 . 2 . . 617 . A 670 ASN HB3 . 34666 1 151 . 1 . 1 24 24 ASN HD21 H 1 7.573 0.005 . 1 . . 826 . A 670 ASN HD21 . 34666 1 152 . 1 . 1 24 24 ASN HD22 H 1 6.809 0.008 . 1 . . 828 . A 670 ASN HD22 . 34666 1 153 . 1 . 1 24 24 ASN C C 13 174.764 0.002 . 1 . . 255 . A 670 ASN C . 34666 1 154 . 1 . 1 24 24 ASN CA C 13 53.177 0.093 . 1 . . 257 . A 670 ASN CA . 34666 1 155 . 1 . 1 24 24 ASN CB C 13 38.964 0.086 . 1 . . 256 . A 670 ASN CB . 34666 1 156 . 1 . 1 24 24 ASN N N 15 117.767 0.026 . 1 . . 84 . A 670 ASN N . 34666 1 157 . 1 . 1 24 24 ASN ND2 N 15 112.611 0.046 . 1 . . 827 . A 670 ASN ND2 . 34666 1 158 . 1 . 1 25 25 ASP H H 1 8.204 0.007 . 1 . . 49 . A 671 ASP H . 34666 1 159 . 1 . 1 25 25 ASP HA H 1 4.575 0.011 . 1 . . 612 . A 671 ASP HA . 34666 1 160 . 1 . 1 25 25 ASP HB2 H 1 2.639 0.007 . 2 . . 613 . A 671 ASP HB2 . 34666 1 161 . 1 . 1 25 25 ASP HB3 H 1 2.684 0.024 . 2 . . 614 . A 671 ASP HB3 . 34666 1 162 . 1 . 1 25 25 ASP C C 13 175.529 0.0 . 1 . . 350 . A 671 ASP C . 34666 1 163 . 1 . 1 25 25 ASP CA C 13 54.428 0.081 . 1 . . 351 . A 671 ASP CA . 34666 1 164 . 1 . 1 25 25 ASP CB C 13 40.998 0.043 . 1 . . 352 . A 671 ASP CB . 34666 1 165 . 1 . 1 25 25 ASP N N 15 120.283 0.052 . 1 . . 50 . A 671 ASP N . 34666 1 166 . 1 . 1 26 26 LYS H H 1 7.938 0.008 . 1 . . 67 . A 672 LYS H . 34666 1 167 . 1 . 1 26 26 LYS HA H 1 4.263 0.004 . 1 . . 764 . A 672 LYS HA . 34666 1 168 . 1 . 1 26 26 LYS HB2 H 1 0.982 0.005 . 2 . . 762 . A 672 LYS HB2 . 34666 1 169 . 1 . 1 26 26 LYS HB3 H 1 1.358 0.006 . 2 . . 763 . A 672 LYS HB3 . 34666 1 170 . 1 . 1 26 26 LYS HG2 H 1 1.133 0.011 . 2 . . 770 . A 672 LYS HG2 . 34666 1 171 . 1 . 1 26 26 LYS HG3 H 1 1.091 0.007 . 2 . . 771 . A 672 LYS HG3 . 34666 1 172 . 1 . 1 26 26 LYS HD2 H 1 1.513 0.008 . 2 . . 768 . A 672 LYS HD2 . 34666 1 173 . 1 . 1 26 26 LYS HD3 H 1 1.466 0.017 . 2 . . 769 . A 672 LYS HD3 . 34666 1 174 . 1 . 1 26 26 LYS HE2 H 1 2.941 0.008 . 2 . . 766 . A 672 LYS HE2 . 34666 1 175 . 1 . 1 26 26 LYS HE3 H 1 2.941 0.008 . 2 . . 767 . A 672 LYS HE3 . 34666 1 176 . 1 . 1 26 26 LYS C C 13 175.284 . . 1 . . 238 . A 672 LYS C . 34666 1 177 . 1 . 1 26 26 LYS CA C 13 53.570 0.034 . 1 . . 237 . A 672 LYS CA . 34666 1 178 . 1 . 1 26 26 LYS CB C 13 32.895 0.039 . 1 . . 236 . A 672 LYS CB . 34666 1 179 . 1 . 1 26 26 LYS CG C 13 24.721 0.023 . 1 . . 765 . A 672 LYS CG . 34666 1 180 . 1 . 1 26 26 LYS CD C 13 29.008 0.019 . 1 . . 761 . A 672 LYS CD . 34666 1 181 . 1 . 1 26 26 LYS CE C 13 42.040 0.008 . 1 . . 760 . A 672 LYS CE . 34666 1 182 . 1 . 1 26 26 LYS N N 15 120.544 0.044 . 1 . . 68 . A 672 LYS N . 34666 1 183 . 1 . 1 27 27 PRO HA H 1 4.650 0.005 . 1 . . 605 . A 673 PRO HA . 34666 1 184 . 1 . 1 27 27 PRO HB2 H 1 2.337 0.004 . 2 . . 608 . A 673 PRO HB2 . 34666 1 185 . 1 . 1 27 27 PRO HB3 H 1 1.973 0.005 . 2 . . 609 . A 673 PRO HB3 . 34666 1 186 . 1 . 1 27 27 PRO HG2 H 1 2.152 0.005 . 2 . . 610 . A 673 PRO HG2 . 34666 1 187 . 1 . 1 27 27 PRO HG3 H 1 1.557 0.005 . 2 . . 611 . A 673 PRO HG3 . 34666 1 188 . 1 . 1 27 27 PRO HD2 H 1 3.542 0.004 . 2 . . 606 . A 673 PRO HD2 . 34666 1 189 . 1 . 1 27 27 PRO HD3 H 1 2.916 0.004 . 2 . . 607 . A 673 PRO HD3 . 34666 1 190 . 1 . 1 27 27 PRO C C 13 174.256 0.001 . 1 . . 396 . A 673 PRO C . 34666 1 191 . 1 . 1 27 27 PRO CA C 13 63.213 0.035 . 1 . . 372 . A 673 PRO CA . 34666 1 192 . 1 . 1 27 27 PRO CB C 13 29.492 0.06 . 1 . . 397 . A 673 PRO CB . 34666 1 193 . 1 . 1 27 27 PRO CG C 13 27.295 0.071 . 1 . . 460 . A 673 PRO CG . 34666 1 194 . 1 . 1 27 27 PRO CD C 13 49.844 0.051 . 1 . . 459 . A 673 PRO CD . 34666 1 195 . 1 . 1 28 28 TYR H H 1 7.114 0.007 . 1 . . 23 . A 674 TYR H . 34666 1 196 . 1 . 1 28 28 TYR HA H 1 5.303 0.007 . 1 . . 602 . A 674 TYR HA . 34666 1 197 . 1 . 1 28 28 TYR HB2 H 1 2.909 0.005 . 2 . . 603 . A 674 TYR HB2 . 34666 1 198 . 1 . 1 28 28 TYR HB3 H 1 2.744 0.004 . 2 . . 604 . A 674 TYR HB3 . 34666 1 199 . 1 . 1 28 28 TYR HD1 H 1 6.215 0.016 . 1 . . 810 . A 674 TYR HD1 . 34666 1 200 . 1 . 1 28 28 TYR HD2 H 1 6.215 0.016 . 1 . . 810 . A 674 TYR HD2 . 34666 1 201 . 1 . 1 28 28 TYR HE1 H 1 6.193 0.016 . 1 . . 809 . A 674 TYR HE1 . 34666 1 202 . 1 . 1 28 28 TYR HE2 H 1 6.193 0.016 . 1 . . 809 . A 674 TYR HE2 . 34666 1 203 . 1 . 1 28 28 TYR C C 13 173.254 0.037 . 1 . . 398 . A 674 TYR C . 34666 1 204 . 1 . 1 28 28 TYR CA C 13 55.463 0.079 . 1 . . 185 . A 674 TYR CA . 34666 1 205 . 1 . 1 28 28 TYR CB C 13 40.640 0.066 . 1 . . 184 . A 674 TYR CB . 34666 1 206 . 1 . 1 28 28 TYR CD1 C 13 133.101 . . 1 . . 838 . A 674 TYR CD1 . 34666 1 207 . 1 . 1 28 28 TYR CD2 C 13 133.101 . . 1 . . 838 . A 674 TYR CD2 . 34666 1 208 . 1 . 1 28 28 TYR CE1 C 13 117.763 . . 1 . . 837 . A 674 TYR CE1 . 34666 1 209 . 1 . 1 28 28 TYR CE2 C 13 117.763 . . 1 . . 837 . A 674 TYR CE2 . 34666 1 210 . 1 . 1 28 28 TYR N N 15 115.511 0.012 . 1 . . 24 . A 674 TYR N . 34666 1 211 . 1 . 1 29 29 THR H H 1 8.859 0.008 . 1 . . 81 . A 675 THR H . 34666 1 212 . 1 . 1 29 29 THR HA H 1 4.559 0.005 . 1 . . 759 . A 675 THR HA . 34666 1 213 . 1 . 1 29 29 THR HB H 1 4.031 0.006 . 1 . . 758 . A 675 THR HB . 34666 1 214 . 1 . 1 29 29 THR HG21 H 1 1.140 0.006 . 1 . . 601 . A 675 THR HG21 . 34666 1 215 . 1 . 1 29 29 THR HG22 H 1 1.140 0.006 . 1 . . 601 . A 675 THR HG22 . 34666 1 216 . 1 . 1 29 29 THR HG23 H 1 1.140 0.006 . 1 . . 601 . A 675 THR HG23 . 34666 1 217 . 1 . 1 29 29 THR C C 13 173.188 0.008 . 1 . . 371 . A 675 THR C . 34666 1 218 . 1 . 1 29 29 THR CA C 13 61.157 0.067 . 1 . . 254 . A 675 THR CA . 34666 1 219 . 1 . 1 29 29 THR CB C 13 71.845 0.059 . 1 . . 370 . A 675 THR CB . 34666 1 220 . 1 . 1 29 29 THR CG2 C 13 21.486 0.064 . 1 . . 458 . A 675 THR CG2 . 34666 1 221 . 1 . 1 29 29 THR N N 15 111.828 0.027 . 1 . . 82 . A 675 THR N . 34666 1 222 . 1 . 1 30 30 VAL H H 1 8.554 0.011 . 1 . . 109 . A 676 VAL H . 34666 1 223 . 1 . 1 30 30 VAL HA H 1 4.811 0.009 . 1 . . 597 . A 676 VAL HA . 34666 1 224 . 1 . 1 30 30 VAL HB H 1 2.004 0.003 . 1 . . 598 . A 676 VAL HB . 34666 1 225 . 1 . 1 30 30 VAL HG11 H 1 0.907 0.004 . 2 . . 599 . A 676 VAL HG11 . 34666 1 226 . 1 . 1 30 30 VAL HG12 H 1 0.907 0.004 . 2 . . 599 . A 676 VAL HG12 . 34666 1 227 . 1 . 1 30 30 VAL HG13 H 1 0.907 0.004 . 2 . . 599 . A 676 VAL HG13 . 34666 1 228 . 1 . 1 30 30 VAL HG21 H 1 0.806 0.005 . 2 . . 600 . A 676 VAL HG21 . 34666 1 229 . 1 . 1 30 30 VAL HG22 H 1 0.806 0.005 . 2 . . 600 . A 676 VAL HG22 . 34666 1 230 . 1 . 1 30 30 VAL HG23 H 1 0.806 0.005 . 2 . . 600 . A 676 VAL HG23 . 34666 1 231 . 1 . 1 30 30 VAL C C 13 173.935 0.009 . 1 . . 395 . A 676 VAL C . 34666 1 232 . 1 . 1 30 30 VAL CA C 13 61.169 0.077 . 1 . . 287 . A 676 VAL CA . 34666 1 233 . 1 . 1 30 30 VAL CB C 13 34.410 0.09 . 1 . . 286 . A 676 VAL CB . 34666 1 234 . 1 . 1 30 30 VAL CG1 C 13 21.608 . . 2 . . 457 . A 676 VAL CG1 . 34666 1 235 . 1 . 1 30 30 VAL CG2 C 13 21.575 0.08 . 2 . . 757 . A 676 VAL CG2 . 34666 1 236 . 1 . 1 30 30 VAL N N 15 123.856 0.023 . 1 . . 110 . A 676 VAL N . 34666 1 237 . 1 . 1 31 31 ALA H H 1 9.081 0.008 . 1 . . 77 . A 677 ALA H . 34666 1 238 . 1 . 1 31 31 ALA HA H 1 4.794 0.003 . 1 . . 595 . A 677 ALA HA . 34666 1 239 . 1 . 1 31 31 ALA HB1 H 1 1.331 0.008 . 1 . . 596 . A 677 ALA HB1 . 34666 1 240 . 1 . 1 31 31 ALA HB2 H 1 1.331 0.008 . 1 . . 596 . A 677 ALA HB2 . 34666 1 241 . 1 . 1 31 31 ALA HB3 H 1 1.331 0.008 . 1 . . 596 . A 677 ALA HB3 . 34666 1 242 . 1 . 1 31 31 ALA C C 13 175.159 0.021 . 1 . . 348 . A 677 ALA C . 34666 1 243 . 1 . 1 31 31 ALA CA C 13 50.980 0.046 . 1 . . 249 . A 677 ALA CA . 34666 1 244 . 1 . 1 31 31 ALA CB C 13 22.427 0.061 . 1 . . 250 . A 677 ALA CB . 34666 1 245 . 1 . 1 31 31 ALA N N 15 130.453 0.02 . 1 . . 78 . A 677 ALA N . 34666 1 246 . 1 . 1 32 32 VAL H H 1 8.479 0.009 . 1 . . 143 . A 678 VAL H . 34666 1 247 . 1 . 1 32 32 VAL HA H 1 4.853 0.006 . 1 . . 591 . A 678 VAL HA . 34666 1 248 . 1 . 1 32 32 VAL HB H 1 1.940 0.006 . 1 . . 592 . A 678 VAL HB . 34666 1 249 . 1 . 1 32 32 VAL HG11 H 1 0.865 0.013 . 2 . . 593 . A 678 VAL HG11 . 34666 1 250 . 1 . 1 32 32 VAL HG12 H 1 0.865 0.013 . 2 . . 593 . A 678 VAL HG12 . 34666 1 251 . 1 . 1 32 32 VAL HG13 H 1 0.865 0.013 . 2 . . 593 . A 678 VAL HG13 . 34666 1 252 . 1 . 1 32 32 VAL HG21 H 1 0.866 0.013 . 2 . . 594 . A 678 VAL HG21 . 34666 1 253 . 1 . 1 32 32 VAL HG22 H 1 0.866 0.013 . 2 . . 594 . A 678 VAL HG22 . 34666 1 254 . 1 . 1 32 32 VAL HG23 H 1 0.866 0.013 . 2 . . 594 . A 678 VAL HG23 . 34666 1 255 . 1 . 1 32 32 VAL C C 13 175.855 0.004 . 1 . . 331 . A 678 VAL C . 34666 1 256 . 1 . 1 32 32 VAL CA C 13 60.866 0.079 . 1 . . 330 . A 678 VAL CA . 34666 1 257 . 1 . 1 32 32 VAL CB C 13 33.856 0.058 . 1 . . 329 . A 678 VAL CB . 34666 1 258 . 1 . 1 32 32 VAL CG1 C 13 21.784 . . 2 . . 876 . A 678 VAL CG1 . 34666 1 259 . 1 . 1 32 32 VAL CG2 C 13 21.329 . . 2 . . 877 . A 678 VAL CG2 . 34666 1 260 . 1 . 1 32 32 VAL N N 15 121.607 0.068 . 1 . . 144 . A 678 VAL N . 34666 1 261 . 1 . 1 33 33 SER H H 1 8.517 0.008 . 1 . . 103 . A 679 SER H . 34666 1 262 . 1 . 1 33 33 SER HA H 1 4.693 0.009 . 1 . . 590 . A 679 SER HA . 34666 1 263 . 1 . 1 33 33 SER HB2 H 1 3.650 0.005 . 2 . . 588 . A 679 SER HB2 . 34666 1 264 . 1 . 1 33 33 SER HB3 H 1 3.771 0.006 . 2 . . 589 . A 679 SER HB3 . 34666 1 265 . 1 . 1 33 33 SER C C 13 175.254 0.006 . 1 . . 281 . A 679 SER C . 34666 1 266 . 1 . 1 33 33 SER CA C 13 56.065 0.093 . 1 . . 279 . A 679 SER CA . 34666 1 267 . 1 . 1 33 33 SER CB C 13 63.474 0.088 . 1 . . 280 . A 679 SER CB . 34666 1 268 . 1 . 1 33 33 SER N N 15 123.044 0.03 . 1 . . 104 . A 679 SER N . 34666 1 269 . 1 . 1 34 34 GLY H H 1 9.113 0.01 . 1 . . 123 . A 680 GLY H . 34666 1 270 . 1 . 1 34 34 GLY HA2 H 1 4.016 0.007 . 2 . . 586 . A 680 GLY HA2 . 34666 1 271 . 1 . 1 34 34 GLY HA3 H 1 3.667 0.007 . 2 . . 587 . A 680 GLY HA3 . 34666 1 272 . 1 . 1 34 34 GLY C C 13 173.697 0.01 . 1 . . 302 . A 680 GLY C . 34666 1 273 . 1 . 1 34 34 GLY CA C 13 47.438 0.073 . 1 . . 303 . A 680 GLY CA . 34666 1 274 . 1 . 1 34 34 GLY N N 15 119.041 0.02 . 1 . . 124 . A 680 GLY N . 34666 1 275 . 1 . 1 35 35 LYS H H 1 8.590 0.01 . 1 . . 97 . A 681 LYS H . 34666 1 276 . 1 . 1 35 35 LYS HA H 1 4.339 0.005 . 1 . . 583 . A 681 LYS HA . 34666 1 277 . 1 . 1 35 35 LYS HB2 H 1 1.589 0.007 . 2 . . 751 . A 681 LYS HB2 . 34666 1 278 . 1 . 1 35 35 LYS HB3 H 1 2.284 0.004 . 2 . . 752 . A 681 LYS HB3 . 34666 1 279 . 1 . 1 35 35 LYS HG2 H 1 1.240 0.005 . 2 . . 754 . A 681 LYS HG2 . 34666 1 280 . 1 . 1 35 35 LYS HG3 H 1 1.369 0.006 . 2 . . 755 . A 681 LYS HG3 . 34666 1 281 . 1 . 1 35 35 LYS HD2 H 1 1.517 0.002 . 2 . . 753 . A 681 LYS HD2 . 34666 1 282 . 1 . 1 35 35 LYS HD3 H 1 1.517 0.003 . 2 . . 756 . A 681 LYS HD3 . 34666 1 283 . 1 . 1 35 35 LYS HE2 H 1 2.932 0.008 . 2 . . 584 . A 681 LYS HE2 . 34666 1 284 . 1 . 1 35 35 LYS HE3 H 1 2.931 0.004 . 2 . . 585 . A 681 LYS HE3 . 34666 1 285 . 1 . 1 35 35 LYS C C 13 174.390 0.014 . 1 . . 399 . A 681 LYS C . 34666 1 286 . 1 . 1 35 35 LYS CA C 13 55.095 0.056 . 1 . . 272 . A 681 LYS CA . 34666 1 287 . 1 . 1 35 35 LYS CB C 13 31.738 0.039 . 1 . . 273 . A 681 LYS CB . 34666 1 288 . 1 . 1 35 35 LYS CG C 13 25.151 0.059 . 1 . . 455 . A 681 LYS CG . 34666 1 289 . 1 . 1 35 35 LYS CD C 13 28.589 0.087 . 1 . . 454 . A 681 LYS CD . 34666 1 290 . 1 . 1 35 35 LYS CE C 13 42.525 0.107 . 1 . . 456 . A 681 LYS CE . 34666 1 291 . 1 . 1 35 35 LYS N N 15 126.050 0.019 . 1 . . 98 . A 681 LYS N . 34666 1 292 . 1 . 1 36 36 THR H H 1 8.106 0.007 . 1 . . 31 . A 682 THR H . 34666 1 293 . 1 . 1 36 36 THR HA H 1 4.643 0.011 . 1 . . 750 . A 682 THR HA . 34666 1 294 . 1 . 1 36 36 THR HB H 1 4.105 0.004 . 1 . . 749 . A 682 THR HB . 34666 1 295 . 1 . 1 36 36 THR HG21 H 1 0.974 0.005 . 1 . . 582 . A 682 THR HG21 . 34666 1 296 . 1 . 1 36 36 THR HG22 H 1 0.974 0.005 . 1 . . 582 . A 682 THR HG22 . 34666 1 297 . 1 . 1 36 36 THR HG23 H 1 0.974 0.005 . 1 . . 582 . A 682 THR HG23 . 34666 1 298 . 1 . 1 36 36 THR C C 13 174.397 0.062 . 1 . . 373 . A 682 THR C . 34666 1 299 . 1 . 1 36 36 THR CA C 13 62.430 0.055 . 1 . . 193 . A 682 THR CA . 34666 1 300 . 1 . 1 36 36 THR CB C 13 69.567 0.073 . 1 . . 194 . A 682 THR CB . 34666 1 301 . 1 . 1 36 36 THR CG2 C 13 22.687 0.051 . 1 . . 453 . A 682 THR CG2 . 34666 1 302 . 1 . 1 36 36 THR N N 15 115.384 0.026 . 1 . . 32 . A 682 THR N . 34666 1 303 . 1 . 1 37 37 ILE H H 1 9.378 0.01 . 1 . . 133 . A 683 ILE H . 34666 1 304 . 1 . 1 37 37 ILE HA H 1 4.547 0.004 . 1 . . 581 . A 683 ILE HA . 34666 1 305 . 1 . 1 37 37 ILE HB H 1 1.776 0.005 . 1 . . 744 . A 683 ILE HB . 34666 1 306 . 1 . 1 37 37 ILE HG12 H 1 0.665 0.012 . 2 . . 745 . A 683 ILE HG12 . 34666 1 307 . 1 . 1 37 37 ILE HG13 H 1 1.600 0.002 . 2 . . 748 . A 683 ILE HG13 . 34666 1 308 . 1 . 1 37 37 ILE HG21 H 1 0.648 0.008 . 1 . . 746 . A 683 ILE HG21 . 34666 1 309 . 1 . 1 37 37 ILE HG22 H 1 0.648 0.008 . 1 . . 746 . A 683 ILE HG22 . 34666 1 310 . 1 . 1 37 37 ILE HG23 H 1 0.648 0.008 . 1 . . 746 . A 683 ILE HG23 . 34666 1 311 . 1 . 1 37 37 ILE HD11 H 1 0.401 0.005 . 1 . . 747 . A 683 ILE HD11 . 34666 1 312 . 1 . 1 37 37 ILE HD12 H 1 0.401 0.005 . 1 . . 747 . A 683 ILE HD12 . 34666 1 313 . 1 . 1 37 37 ILE HD13 H 1 0.401 0.005 . 1 . . 747 . A 683 ILE HD13 . 34666 1 314 . 1 . 1 37 37 ILE C C 13 174.902 0.008 . 1 . . 318 . A 683 ILE C . 34666 1 315 . 1 . 1 37 37 ILE CA C 13 61.014 0.103 . 1 . . 317 . A 683 ILE CA . 34666 1 316 . 1 . 1 37 37 ILE CB C 13 40.180 0.061 . 1 . . 316 . A 683 ILE CB . 34666 1 317 . 1 . 1 37 37 ILE CG1 C 13 27.010 0.059 . 1 . . 450 . A 683 ILE CG1 . 34666 1 318 . 1 . 1 37 37 ILE CG2 C 13 16.939 0.045 . 1 . . 451 . A 683 ILE CG2 . 34666 1 319 . 1 . 1 37 37 ILE CD1 C 13 13.678 0.035 . 1 . . 452 . A 683 ILE CD1 . 34666 1 320 . 1 . 1 37 37 ILE N N 15 129.641 0.037 . 1 . . 134 . A 683 ILE N . 34666 1 321 . 1 . 1 38 38 THR H H 1 9.090 0.009 . 1 . . 125 . A 684 THR H . 34666 1 322 . 1 . 1 38 38 THR HA H 1 5.325 0.007 . 1 . . 580 . A 684 THR HA . 34666 1 323 . 1 . 1 38 38 THR HB H 1 3.915 0.006 . 1 . . 579 . A 684 THR HB . 34666 1 324 . 1 . 1 38 38 THR HG21 H 1 1.113 0.005 . 1 . . 578 . A 684 THR HG21 . 34666 1 325 . 1 . 1 38 38 THR HG22 H 1 1.113 0.005 . 1 . . 578 . A 684 THR HG22 . 34666 1 326 . 1 . 1 38 38 THR HG23 H 1 1.113 0.005 . 1 . . 578 . A 684 THR HG23 . 34666 1 327 . 1 . 1 38 38 THR C C 13 174.211 0.039 . 1 . . 306 . A 684 THR C . 34666 1 328 . 1 . 1 38 38 THR CA C 13 61.561 0.096 . 1 . . 304 . A 684 THR CA . 34666 1 329 . 1 . 1 38 38 THR CB C 13 70.065 0.047 . 1 . . 305 . A 684 THR CB . 34666 1 330 . 1 . 1 38 38 THR CG2 C 13 20.814 0.033 . 1 . . 449 . A 684 THR CG2 . 34666 1 331 . 1 . 1 38 38 THR N N 15 123.390 0.056 . 1 . . 126 . A 684 THR N . 34666 1 332 . 1 . 1 39 39 VAL H H 1 9.018 0.01 . 1 . . 41 . A 685 VAL H . 34666 1 333 . 1 . 1 39 39 VAL HA H 1 5.098 0.005 . 1 . . 574 . A 685 VAL HA . 34666 1 334 . 1 . 1 39 39 VAL HB H 1 1.810 0.01 . 1 . . 575 . A 685 VAL HB . 34666 1 335 . 1 . 1 39 39 VAL HG11 H 1 0.821 0.004 . 2 . . 576 . A 685 VAL HG11 . 34666 1 336 . 1 . 1 39 39 VAL HG12 H 1 0.821 0.004 . 2 . . 576 . A 685 VAL HG12 . 34666 1 337 . 1 . 1 39 39 VAL HG13 H 1 0.821 0.004 . 2 . . 576 . A 685 VAL HG13 . 34666 1 338 . 1 . 1 39 39 VAL HG21 H 1 0.814 0.003 . 2 . . 577 . A 685 VAL HG21 . 34666 1 339 . 1 . 1 39 39 VAL HG22 H 1 0.814 0.003 . 2 . . 577 . A 685 VAL HG22 . 34666 1 340 . 1 . 1 39 39 VAL HG23 H 1 0.814 0.003 . 2 . . 577 . A 685 VAL HG23 . 34666 1 341 . 1 . 1 39 39 VAL C C 13 173.966 0.027 . 1 . . 394 . A 685 VAL C . 34666 1 342 . 1 . 1 39 39 VAL CA C 13 59.736 0.044 . 1 . . 392 . A 685 VAL CA . 34666 1 343 . 1 . 1 39 39 VAL CB C 13 34.742 0.085 . 1 . . 393 . A 685 VAL CB . 34666 1 344 . 1 . 1 39 39 VAL CG1 C 13 22.039 0.012 . 2 . . 448 . A 685 VAL CG1 . 34666 1 345 . 1 . 1 39 39 VAL CG2 C 13 21.422 0.005 . 2 . . 743 . A 685 VAL CG2 . 34666 1 346 . 1 . 1 39 39 VAL N N 15 126.741 0.043 . 1 . . 42 . A 685 VAL N . 34666 1 347 . 1 . 1 40 40 GLU H H 1 8.563 0.008 . 1 . . 59 . A 686 GLU H . 34666 1 348 . 1 . 1 40 40 GLU HA H 1 5.035 0.007 . 1 . . 571 . A 686 GLU HA . 34666 1 349 . 1 . 1 40 40 GLU HB2 H 1 1.976 0.011 . 2 . . 569 . A 686 GLU HB2 . 34666 1 350 . 1 . 1 40 40 GLU HB3 H 1 1.931 0.011 . 2 . . 570 . A 686 GLU HB3 . 34666 1 351 . 1 . 1 40 40 GLU HG2 H 1 2.117 0.005 . 2 . . 567 . A 686 GLU HG2 . 34666 1 352 . 1 . 1 40 40 GLU HG3 H 1 2.206 0.005 . 2 . . 568 . A 686 GLU HG3 . 34666 1 353 . 1 . 1 40 40 GLU C C 13 175.522 0.006 . 1 . . 224 . A 686 GLU C . 34666 1 354 . 1 . 1 40 40 GLU CA C 13 55.322 0.082 . 1 . . 226 . A 686 GLU CA . 34666 1 355 . 1 . 1 40 40 GLU CB C 13 33.413 0.059 . 1 . . 225 . A 686 GLU CB . 34666 1 356 . 1 . 1 40 40 GLU CG C 13 36.431 0.032 . 1 . . 447 . A 686 GLU CG . 34666 1 357 . 1 . 1 40 40 GLU N N 15 124.840 0.04 . 1 . . 60 . A 686 GLU N . 34666 1 358 . 1 . 1 41 41 SER H H 1 8.604 0.008 . 1 . . 47 . A 687 SER H . 34666 1 359 . 1 . 1 41 41 SER HA H 1 4.798 0.008 . 1 . . 802 . A 687 SER HA . 34666 1 360 . 1 . 1 41 41 SER HB2 H 1 3.855 0.004 . 2 . . 801 . A 687 SER HB2 . 34666 1 361 . 1 . 1 41 41 SER HB3 H 1 3.503 0.005 . 2 . . 803 . A 687 SER HB3 . 34666 1 362 . 1 . 1 41 41 SER C C 13 171.645 . . 1 . . 209 . A 687 SER C . 34666 1 363 . 1 . 1 41 41 SER CA C 13 56.447 0.051 . 1 . . 210 . A 687 SER CA . 34666 1 364 . 1 . 1 41 41 SER CB C 13 64.379 0.038 . 1 . . 800 . A 687 SER CB . 34666 1 365 . 1 . 1 41 41 SER N N 15 117.472 0.03 . 1 . . 48 . A 687 SER N . 34666 1 366 . 1 . 1 42 42 PRO HA H 1 4.280 0.005 . 1 . . 566 . A 688 PRO HA . 34666 1 367 . 1 . 1 42 42 PRO HB2 H 1 1.976 0.007 . 2 . . 741 . A 688 PRO HB2 . 34666 1 368 . 1 . 1 42 42 PRO HB3 H 1 2.312 0.005 . 2 . . 742 . A 688 PRO HB3 . 34666 1 369 . 1 . 1 42 42 PRO HG2 H 1 2.139 0.005 . 2 . . 739 . A 688 PRO HG2 . 34666 1 370 . 1 . 1 42 42 PRO HG3 H 1 1.996 0.009 . 2 . . 740 . A 688 PRO HG3 . 34666 1 371 . 1 . 1 42 42 PRO HD2 H 1 3.818 0.008 . 2 . . 572 . A 688 PRO HD2 . 34666 1 372 . 1 . 1 42 42 PRO HD3 H 1 3.749 0.006 . 2 . . 573 . A 688 PRO HD3 . 34666 1 373 . 1 . 1 42 42 PRO C C 13 177.225 0.017 . 1 . . 360 . A 688 PRO C . 34666 1 374 . 1 . 1 42 42 PRO CA C 13 64.929 0.094 . 1 . . 361 . A 688 PRO CA . 34666 1 375 . 1 . 1 42 42 PRO CB C 13 31.941 0.066 . 1 . . 362 . A 688 PRO CB . 34666 1 376 . 1 . 1 42 42 PRO CG C 13 27.533 0.075 . 1 . . 446 . A 688 PRO CG . 34666 1 377 . 1 . 1 42 42 PRO CD C 13 50.973 0.019 . 1 . . 445 . A 688 PRO CD . 34666 1 378 . 1 . 1 43 43 ALA H H 1 8.543 0.009 . 1 . . 5 . A 689 ALA H . 34666 1 379 . 1 . 1 43 43 ALA HA H 1 4.245 0.009 . 1 . . 564 . A 689 ALA HA . 34666 1 380 . 1 . 1 43 43 ALA HB1 H 1 1.514 0.01 . 1 . . 565 . A 689 ALA HB1 . 34666 1 381 . 1 . 1 43 43 ALA HB2 H 1 1.514 0.01 . 1 . . 565 . A 689 ALA HB2 . 34666 1 382 . 1 . 1 43 43 ALA HB3 H 1 1.514 0.01 . 1 . . 565 . A 689 ALA HB3 . 34666 1 383 . 1 . 1 43 43 ALA C C 13 176.038 0.008 . 1 . . 163 . A 689 ALA C . 34666 1 384 . 1 . 1 43 43 ALA CA C 13 53.133 0.044 . 1 . . 165 . A 689 ALA CA . 34666 1 385 . 1 . 1 43 43 ALA CB C 13 17.842 0.086 . 1 . . 164 . A 689 ALA CB . 34666 1 386 . 1 . 1 43 43 ALA N N 15 121.961 0.029 . 1 . . 6 . A 689 ALA N . 34666 1 387 . 1 . 1 44 44 ALA H H 1 8.167 0.005 . 1 . . 89 . A 690 ALA H . 34666 1 388 . 1 . 1 44 44 ALA HA H 1 4.876 0.006 . 1 . . 562 . A 690 ALA HA . 34666 1 389 . 1 . 1 44 44 ALA HB1 H 1 1.280 0.005 . 1 . . 563 . A 690 ALA HB1 . 34666 1 390 . 1 . 1 44 44 ALA HB2 H 1 1.280 0.005 . 1 . . 563 . A 690 ALA HB2 . 34666 1 391 . 1 . 1 44 44 ALA HB3 H 1 1.280 0.005 . 1 . . 563 . A 690 ALA HB3 . 34666 1 392 . 1 . 1 44 44 ALA C C 13 177.451 0.003 . 1 . . 263 . A 690 ALA C . 34666 1 393 . 1 . 1 44 44 ALA CA C 13 51.642 0.047 . 1 . . 264 . A 690 ALA CA . 34666 1 394 . 1 . 1 44 44 ALA CB C 13 22.600 0.036 . 1 . . 265 . A 690 ALA CB . 34666 1 395 . 1 . 1 44 44 ALA N N 15 121.734 0.019 . 1 . . 90 . A 690 ALA N . 34666 1 396 . 1 . 1 45 45 GLY H H 1 8.653 0.006 . 1 . . 27 . A 691 GLY H . 34666 1 397 . 1 . 1 45 45 GLY HA2 H 1 4.428 0.004 . 2 . . 560 . A 691 GLY HA2 . 34666 1 398 . 1 . 1 45 45 GLY HA3 H 1 3.796 0.007 . 2 . . 561 . A 691 GLY HA3 . 34666 1 399 . 1 . 1 45 45 GLY C C 13 172.994 0.01 . 1 . . 189 . A 691 GLY C . 34666 1 400 . 1 . 1 45 45 GLY CA C 13 45.493 0.071 . 1 . . 188 . A 691 GLY CA . 34666 1 401 . 1 . 1 45 45 GLY N N 15 107.423 0.03 . 1 . . 28 . A 691 GLY N . 34666 1 402 . 1 . 1 46 46 LEU H H 1 8.798 0.007 . 1 . . 43 . A 692 LEU H . 34666 1 403 . 1 . 1 46 46 LEU HA H 1 5.351 0.005 . 1 . . 559 . A 692 LEU HA . 34666 1 404 . 1 . 1 46 46 LEU HB2 H 1 1.724 0.006 . 2 . . 733 . A 692 LEU HB2 . 34666 1 405 . 1 . 1 46 46 LEU HB3 H 1 0.957 0.008 . 2 . . 734 . A 692 LEU HB3 . 34666 1 406 . 1 . 1 46 46 LEU HG H 1 1.556 0.003 . 1 . . 735 . A 692 LEU HG . 34666 1 407 . 1 . 1 46 46 LEU HD11 H 1 0.694 0.006 . 2 . . 736 . A 692 LEU HD11 . 34666 1 408 . 1 . 1 46 46 LEU HD12 H 1 0.694 0.006 . 2 . . 736 . A 692 LEU HD12 . 34666 1 409 . 1 . 1 46 46 LEU HD13 H 1 0.694 0.006 . 2 . . 736 . A 692 LEU HD13 . 34666 1 410 . 1 . 1 46 46 LEU HD21 H 1 0.529 0.006 . 2 . . 737 . A 692 LEU HD21 . 34666 1 411 . 1 . 1 46 46 LEU HD22 H 1 0.529 0.006 . 2 . . 737 . A 692 LEU HD22 . 34666 1 412 . 1 . 1 46 46 LEU HD23 H 1 0.529 0.006 . 2 . . 737 . A 692 LEU HD23 . 34666 1 413 . 1 . 1 46 46 LEU C C 13 176.139 0.008 . 1 . . 207 . A 692 LEU C . 34666 1 414 . 1 . 1 46 46 LEU CA C 13 53.270 0.069 . 1 . . 204 . A 692 LEU CA . 34666 1 415 . 1 . 1 46 46 LEU CB C 13 44.595 0.069 . 1 . . 349 . A 692 LEU CB . 34666 1 416 . 1 . 1 46 46 LEU CG C 13 26.324 0.099 . 1 . . 443 . A 692 LEU CG . 34666 1 417 . 1 . 1 46 46 LEU CD1 C 13 25.752 0.047 . 2 . . 738 . A 692 LEU CD1 . 34666 1 418 . 1 . 1 46 46 LEU CD2 C 13 26.034 0.054 . 2 . . 444 . A 692 LEU CD2 . 34666 1 419 . 1 . 1 46 46 LEU N N 15 126.417 0.022 . 1 . . 44 . A 692 LEU N . 34666 1 420 . 1 . 1 47 47 THR H H 1 8.663 0.008 . 1 . . 51 . A 693 THR H . 34666 1 421 . 1 . 1 47 47 THR HA H 1 4.887 0.007 . 1 . . 642 . A 693 THR HA . 34666 1 422 . 1 . 1 47 47 THR HB H 1 3.679 0.006 . 1 . . 641 . A 693 THR HB . 34666 1 423 . 1 . 1 47 47 THR HG21 H 1 0.694 0.005 . 1 . . 558 . A 693 THR HG21 . 34666 1 424 . 1 . 1 47 47 THR HG22 H 1 0.694 0.005 . 1 . . 558 . A 693 THR HG22 . 34666 1 425 . 1 . 1 47 47 THR HG23 H 1 0.694 0.005 . 1 . . 558 . A 693 THR HG23 . 34666 1 426 . 1 . 1 47 47 THR C C 13 172.073 0.015 . 1 . . 213 . A 693 THR C . 34666 1 427 . 1 . 1 47 47 THR CA C 13 61.524 0.087 . 1 . . 212 . A 693 THR CA . 34666 1 428 . 1 . 1 47 47 THR CB C 13 72.146 0.084 . 1 . . 211 . A 693 THR CB . 34666 1 429 . 1 . 1 47 47 THR CG2 C 13 23.132 0.042 . 1 . . 442 . A 693 THR CG2 . 34666 1 430 . 1 . 1 47 47 THR N N 15 117.647 0.028 . 1 . . 52 . A 693 THR N . 34666 1 431 . 1 . 1 48 48 ILE H H 1 8.155 0.006 . 1 . . 7 . A 694 ILE H . 34666 1 432 . 1 . 1 48 48 ILE HA H 1 5.021 0.005 . 1 . . 556 . A 694 ILE HA . 34666 1 433 . 1 . 1 48 48 ILE HB H 1 1.015 0.007 . 1 . . 728 . A 694 ILE HB . 34666 1 434 . 1 . 1 48 48 ILE HG12 H 1 1.282 0.007 . 2 . . 729 . A 694 ILE HG12 . 34666 1 435 . 1 . 1 48 48 ILE HG13 H 1 0.771 0.003 . 2 . . 730 . A 694 ILE HG13 . 34666 1 436 . 1 . 1 48 48 ILE HG21 H 1 0.497 0.009 . 1 . . 732 . A 694 ILE HG21 . 34666 1 437 . 1 . 1 48 48 ILE HG22 H 1 0.497 0.009 . 1 . . 732 . A 694 ILE HG22 . 34666 1 438 . 1 . 1 48 48 ILE HG23 H 1 0.497 0.009 . 1 . . 732 . A 694 ILE HG23 . 34666 1 439 . 1 . 1 48 48 ILE HD11 H 1 0.349 0.006 . 1 . . 731 . A 694 ILE HD11 . 34666 1 440 . 1 . 1 48 48 ILE HD12 H 1 0.349 0.006 . 1 . . 731 . A 694 ILE HD12 . 34666 1 441 . 1 . 1 48 48 ILE HD13 H 1 0.349 0.006 . 1 . . 731 . A 694 ILE HD13 . 34666 1 442 . 1 . 1 48 48 ILE C C 13 173.828 0.009 . 1 . . 170 . A 694 ILE C . 34666 1 443 . 1 . 1 48 48 ILE CA C 13 60.028 0.065 . 1 . . 166 . A 694 ILE CA . 34666 1 444 . 1 . 1 48 48 ILE CB C 13 39.819 0.043 . 1 . . 167 . A 694 ILE CB . 34666 1 445 . 1 . 1 48 48 ILE CG1 C 13 28.016 0.021 . 1 . . 439 . A 694 ILE CG1 . 34666 1 446 . 1 . 1 48 48 ILE CG2 C 13 18.161 0.038 . 1 . . 440 . A 694 ILE CG2 . 34666 1 447 . 1 . 1 48 48 ILE CD1 C 13 13.459 0.061 . 1 . . 441 . A 694 ILE CD1 . 34666 1 448 . 1 . 1 48 48 ILE N N 15 123.261 0.034 . 1 . . 8 . A 694 ILE N . 34666 1 449 . 1 . 1 49 49 PHE H H 1 9.494 0.009 . 1 . . 21 . A 695 PHE H . 34666 1 450 . 1 . 1 49 49 PHE HA H 1 5.649 0.011 . 1 . . 557 . A 695 PHE HA . 34666 1 451 . 1 . 1 49 49 PHE HB2 H 1 2.952 0.014 . 2 . . 726 . A 695 PHE HB2 . 34666 1 452 . 1 . 1 49 49 PHE HB3 H 1 2.938 0.01 . 2 . . 727 . A 695 PHE HB3 . 34666 1 453 . 1 . 1 49 49 PHE HD1 H 1 6.987 0.007 . 1 . . 818 . A 695 PHE HD1 . 34666 1 454 . 1 . 1 49 49 PHE HD2 H 1 6.987 0.007 . 1 . . 818 . A 695 PHE HD2 . 34666 1 455 . 1 . 1 49 49 PHE HE1 H 1 7.198 0.011 . 1 . . 817 . A 695 PHE HE1 . 34666 1 456 . 1 . 1 49 49 PHE HE2 H 1 7.198 0.011 . 1 . . 817 . A 695 PHE HE2 . 34666 1 457 . 1 . 1 49 49 PHE C C 13 176.169 0.01 . 1 . . 183 . A 695 PHE C . 34666 1 458 . 1 . 1 49 49 PHE CA C 13 55.630 0.045 . 1 . . 182 . A 695 PHE CA . 34666 1 459 . 1 . 1 49 49 PHE CB C 13 42.915 0.036 . 1 . . 181 . A 695 PHE CB . 34666 1 460 . 1 . 1 49 49 PHE CD1 C 13 131.867 . . 1 . . 872 . A 695 PHE CD1 . 34666 1 461 . 1 . 1 49 49 PHE CD2 C 13 131.867 . . 1 . . 872 . A 695 PHE CD2 . 34666 1 462 . 1 . 1 49 49 PHE CE1 C 13 131.068 . . 1 . . 874 . A 695 PHE CE1 . 34666 1 463 . 1 . 1 49 49 PHE CE2 C 13 131.068 . . 1 . . 874 . A 695 PHE CE2 . 34666 1 464 . 1 . 1 49 49 PHE N N 15 126.510 0.029 . 1 . . 22 . A 695 PHE N . 34666 1 465 . 1 . 1 50 50 ASP H H 1 8.803 0.007 . 1 . . 121 . A 696 ASP H . 34666 1 466 . 1 . 1 50 50 ASP HA H 1 4.769 0.007 . 1 . . 553 . A 696 ASP HA . 34666 1 467 . 1 . 1 50 50 ASP HB2 H 1 3.395 0.011 . 2 . . 554 . A 696 ASP HB2 . 34666 1 468 . 1 . 1 50 50 ASP HB3 H 1 2.733 0.007 . 2 . . 555 . A 696 ASP HB3 . 34666 1 469 . 1 . 1 50 50 ASP C C 13 178.629 0.011 . 1 . . 301 . A 696 ASP C . 34666 1 470 . 1 . 1 50 50 ASP CA C 13 52.143 0.073 . 1 . . 299 . A 696 ASP CA . 34666 1 471 . 1 . 1 50 50 ASP CB C 13 41.718 0.067 . 1 . . 300 . A 696 ASP CB . 34666 1 472 . 1 . 1 50 50 ASP N N 15 120.186 0.028 . 1 . . 122 . A 696 ASP N . 34666 1 473 . 1 . 1 51 51 MET H H 1 8.312 0.007 . 1 . . 139 . A 697 MET H . 34666 1 474 . 1 . 1 51 51 MET HA H 1 4.254 0.005 . 1 . . 552 . A 697 MET HA . 34666 1 475 . 1 . 1 51 51 MET HB2 H 1 2.148 0.003 . 1 . . 724 . A 697 MET HB2 . 34666 1 476 . 1 . 1 51 51 MET HB3 H 1 2.148 0.003 . 1 . . 725 . A 697 MET HB3 . 34666 1 477 . 1 . 1 51 51 MET HG2 H 1 2.541 0.006 . 2 . . 722 . A 697 MET HG2 . 34666 1 478 . 1 . 1 51 51 MET HG3 H 1 2.541 0.006 . 2 . . 723 . A 697 MET HG3 . 34666 1 479 . 1 . 1 51 51 MET C C 13 176.625 0.017 . 1 . . 326 . A 697 MET C . 34666 1 480 . 1 . 1 51 51 MET CA C 13 57.638 0.076 . 1 . . 325 . A 697 MET CA . 34666 1 481 . 1 . 1 51 51 MET CB C 13 31.783 0.083 . 1 . . 327 . A 697 MET CB . 34666 1 482 . 1 . 1 51 51 MET CG C 13 31.857 0.001 . 1 . . 438 . A 697 MET CG . 34666 1 483 . 1 . 1 51 51 MET N N 15 116.496 0.02 . 1 . . 140 . A 697 MET N . 34666 1 484 . 1 . 1 52 52 ASN H H 1 8.217 0.005 . 1 . . 147 . A 698 ASN H . 34666 1 485 . 1 . 1 52 52 ASN HA H 1 4.908 0.007 . 1 . . 549 . A 698 ASN HA . 34666 1 486 . 1 . 1 52 52 ASN HB2 H 1 3.000 0.009 . 2 . . 550 . A 698 ASN HB2 . 34666 1 487 . 1 . 1 52 52 ASN HB3 H 1 2.806 0.01 . 2 . . 551 . A 698 ASN HB3 . 34666 1 488 . 1 . 1 52 52 ASN HD21 H 1 6.939 0.003 . 1 . . 823 . A 698 ASN HD21 . 34666 1 489 . 1 . 1 52 52 ASN HD22 H 1 7.692 0.005 . 1 . . 825 . A 698 ASN HD22 . 34666 1 490 . 1 . 1 52 52 ASN C C 13 175.505 0.016 . 1 . . 335 . A 698 ASN C . 34666 1 491 . 1 . 1 52 52 ASN CA C 13 52.968 0.056 . 1 . . 336 . A 698 ASN CA . 34666 1 492 . 1 . 1 52 52 ASN CB C 13 39.364 0.057 . 1 . . 337 . A 698 ASN CB . 34666 1 493 . 1 . 1 52 52 ASN N N 15 117.766 0.02 . 1 . . 148 . A 698 ASN N . 34666 1 494 . 1 . 1 52 52 ASN ND2 N 15 113.997 0.059 . 1 . . 824 . A 698 ASN ND2 . 34666 1 495 . 1 . 1 53 53 GLY H H 1 8.266 0.005 . 1 . . 111 . A 699 GLY H . 34666 1 496 . 1 . 1 53 53 GLY HA2 H 1 4.182 0.008 . 2 . . 547 . A 699 GLY HA2 . 34666 1 497 . 1 . 1 53 53 GLY HA3 H 1 3.621 0.006 . 2 . . 548 . A 699 GLY HA3 . 34666 1 498 . 1 . 1 53 53 GLY C C 13 174.013 0.002 . 1 . . 288 . A 699 GLY C . 34666 1 499 . 1 . 1 53 53 GLY CA C 13 45.552 0.081 . 1 . . 289 . A 699 GLY CA . 34666 1 500 . 1 . 1 53 53 GLY N N 15 108.519 0.018 . 1 . . 112 . A 699 GLY N . 34666 1 501 . 1 . 1 54 54 ARG H H 1 8.458 0.006 . 1 . . 71 . A 700 ARG H . 34666 1 502 . 1 . 1 54 54 ARG HA H 1 4.398 0.005 . 1 . . 544 . A 700 ARG HA . 34666 1 503 . 1 . 1 54 54 ARG HB2 H 1 1.855 0.008 . 2 . . 720 . A 700 ARG HB2 . 34666 1 504 . 1 . 1 54 54 ARG HB3 H 1 1.881 0.016 . 2 . . 721 . A 700 ARG HB3 . 34666 1 505 . 1 . 1 54 54 ARG HG2 H 1 1.652 0.005 . 2 . . 718 . A 700 ARG HG2 . 34666 1 506 . 1 . 1 54 54 ARG HG3 H 1 1.525 0.005 . 2 . . 719 . A 700 ARG HG3 . 34666 1 507 . 1 . 1 54 54 ARG HD2 H 1 3.252 0.006 . 2 . . 545 . A 700 ARG HD2 . 34666 1 508 . 1 . 1 54 54 ARG HD3 H 1 3.251 0.006 . 2 . . 546 . A 700 ARG HD3 . 34666 1 509 . 1 . 1 54 54 ARG C C 13 176.311 0.048 . 1 . . 240 . A 700 ARG C . 34666 1 510 . 1 . 1 54 54 ARG CA C 13 55.742 0.095 . 1 . . 241 . A 700 ARG CA . 34666 1 511 . 1 . 1 54 54 ARG CB C 13 30.523 0.028 . 1 . . 242 . A 700 ARG CB . 34666 1 512 . 1 . 1 54 54 ARG CG C 13 27.645 0.069 . 1 . . 437 . A 700 ARG CG . 34666 1 513 . 1 . 1 54 54 ARG CD C 13 43.395 0.065 . 1 . . 436 . A 700 ARG CD . 34666 1 514 . 1 . 1 54 54 ARG N N 15 122.077 0.069 . 1 . . 72 . A 700 ARG N . 34666 1 515 . 1 . 1 55 55 ARG H H 1 8.773 0.01 . 1 . . 107 . A 701 ARG H . 34666 1 516 . 1 . 1 55 55 ARG HA H 1 3.977 0.005 . 1 . . 541 . A 701 ARG HA . 34666 1 517 . 1 . 1 55 55 ARG HB2 H 1 1.621 0.004 . 2 . . 714 . A 701 ARG HB2 . 34666 1 518 . 1 . 1 55 55 ARG HB3 H 1 1.725 0.004 . 2 . . 715 . A 701 ARG HB3 . 34666 1 519 . 1 . 1 55 55 ARG HG2 H 1 1.126 0.002 . 2 . . 716 . A 701 ARG HG2 . 34666 1 520 . 1 . 1 55 55 ARG HG3 H 1 1.010 0.004 . 2 . . 717 . A 701 ARG HG3 . 34666 1 521 . 1 . 1 55 55 ARG HD2 H 1 3.036 0.007 . 2 . . 542 . A 701 ARG HD2 . 34666 1 522 . 1 . 1 55 55 ARG HD3 H 1 3.034 0.007 . 2 . . 543 . A 701 ARG HD3 . 34666 1 523 . 1 . 1 55 55 ARG C C 13 176.468 0.021 . 1 . . 285 . A 701 ARG C . 34666 1 524 . 1 . 1 55 55 ARG CA C 13 56.546 0.078 . 1 . . 283 . A 701 ARG CA . 34666 1 525 . 1 . 1 55 55 ARG CB C 13 30.165 0.029 . 1 . . 284 . A 701 ARG CB . 34666 1 526 . 1 . 1 55 55 ARG CG C 13 26.967 0.083 . 1 . . 435 . A 701 ARG CG . 34666 1 527 . 1 . 1 55 55 ARG CD C 13 43.630 0.063 . 1 . . 434 . A 701 ARG CD . 34666 1 528 . 1 . 1 55 55 ARG N N 15 125.658 0.028 . 1 . . 108 . A 701 ARG N . 34666 1 529 . 1 . 1 56 56 VAL H H 1 8.687 0.007 . 1 . . 99 . A 702 VAL H . 34666 1 530 . 1 . 1 56 56 VAL HA H 1 4.432 0.007 . 1 . . 539 . A 702 VAL HA . 34666 1 531 . 1 . 1 56 56 VAL HB H 1 2.285 0.006 . 1 . . 540 . A 702 VAL HB . 34666 1 532 . 1 . 1 56 56 VAL HG11 H 1 0.591 0.005 . 2 . . 712 . A 702 VAL HG11 . 34666 1 533 . 1 . 1 56 56 VAL HG12 H 1 0.591 0.005 . 2 . . 712 . A 702 VAL HG12 . 34666 1 534 . 1 . 1 56 56 VAL HG13 H 1 0.591 0.005 . 2 . . 712 . A 702 VAL HG13 . 34666 1 535 . 1 . 1 56 56 VAL HG21 H 1 1.017 0.005 . 2 . . 713 . A 702 VAL HG21 . 34666 1 536 . 1 . 1 56 56 VAL HG22 H 1 1.017 0.005 . 2 . . 713 . A 702 VAL HG22 . 34666 1 537 . 1 . 1 56 56 VAL HG23 H 1 1.017 0.005 . 2 . . 713 . A 702 VAL HG23 . 34666 1 538 . 1 . 1 56 56 VAL C C 13 175.388 0.019 . 1 . . 276 . A 702 VAL C . 34666 1 539 . 1 . 1 56 56 VAL CA C 13 61.706 0.065 . 1 . . 275 . A 702 VAL CA . 34666 1 540 . 1 . 1 56 56 VAL CB C 13 32.802 0.044 . 1 . . 274 . A 702 VAL CB . 34666 1 541 . 1 . 1 56 56 VAL CG1 C 13 20.169 0.06 . 2 . . 433 . A 702 VAL CG1 . 34666 1 542 . 1 . 1 56 56 VAL CG2 C 13 22.641 0.053 . 2 . . 432 . A 702 VAL CG2 . 34666 1 543 . 1 . 1 56 56 VAL N N 15 121.705 0.024 . 1 . . 100 . A 702 VAL N . 34666 1 544 . 1 . 1 57 57 ALA H H 1 7.130 0.006 . 1 . . 9 . A 703 ALA H . 34666 1 545 . 1 . 1 57 57 ALA HA H 1 4.476 0.007 . 1 . . 537 . A 703 ALA HA . 34666 1 546 . 1 . 1 57 57 ALA HB1 H 1 1.021 0.008 . 1 . . 538 . A 703 ALA HB1 . 34666 1 547 . 1 . 1 57 57 ALA HB2 H 1 1.021 0.008 . 1 . . 538 . A 703 ALA HB2 . 34666 1 548 . 1 . 1 57 57 ALA HB3 H 1 1.021 0.008 . 1 . . 538 . A 703 ALA HB3 . 34666 1 549 . 1 . 1 57 57 ALA C C 13 175.390 0.065 . 1 . . 354 . A 703 ALA C . 34666 1 550 . 1 . 1 57 57 ALA CA C 13 52.796 0.054 . 1 . . 169 . A 703 ALA CA . 34666 1 551 . 1 . 1 57 57 ALA CB C 13 22.540 0.034 . 1 . . 168 . A 703 ALA CB . 34666 1 552 . 1 . 1 57 57 ALA N N 15 120.335 0.012 . 1 . . 10 . A 703 ALA N . 34666 1 553 . 1 . 1 58 58 THR H H 1 8.210 0.005 . 1 . . 135 . A 704 THR H . 34666 1 554 . 1 . 1 58 58 THR HA H 1 5.133 0.008 . 1 . . 822 . A 704 THR HA . 34666 1 555 . 1 . 1 58 58 THR HB H 1 3.984 0.007 . 1 . . 821 . A 704 THR HB . 34666 1 556 . 1 . 1 58 58 THR HG21 H 1 1.123 0.006 . 1 . . 536 . A 704 THR HG21 . 34666 1 557 . 1 . 1 58 58 THR HG22 H 1 1.123 0.006 . 1 . . 536 . A 704 THR HG22 . 34666 1 558 . 1 . 1 58 58 THR HG23 H 1 1.123 0.006 . 1 . . 536 . A 704 THR HG23 . 34666 1 559 . 1 . 1 58 58 THR C C 13 172.382 0.001 . 1 . . 321 . A 704 THR C . 34666 1 560 . 1 . 1 58 58 THR CA C 13 60.308 0.067 . 1 . . 319 . A 704 THR CA . 34666 1 561 . 1 . 1 58 58 THR CB C 13 71.857 0.074 . 1 . . 320 . A 704 THR CB . 34666 1 562 . 1 . 1 58 58 THR CG2 C 13 20.750 0.029 . 1 . . 431 . A 704 THR CG2 . 34666 1 563 . 1 . 1 58 58 THR N N 15 113.826 0.026 . 1 . . 136 . A 704 THR N . 34666 1 564 . 1 . 1 59 59 ALA H H 1 8.967 0.007 . 1 . . 117 . A 705 ALA H . 34666 1 565 . 1 . 1 59 59 ALA HA H 1 4.653 0.006 . 1 . . 534 . A 705 ALA HA . 34666 1 566 . 1 . 1 59 59 ALA HB1 H 1 1.548 0.007 . 1 . . 535 . A 705 ALA HB1 . 34666 1 567 . 1 . 1 59 59 ALA HB2 H 1 1.548 0.007 . 1 . . 535 . A 705 ALA HB2 . 34666 1 568 . 1 . 1 59 59 ALA HB3 H 1 1.548 0.007 . 1 . . 535 . A 705 ALA HB3 . 34666 1 569 . 1 . 1 59 59 ALA C C 13 175.288 0.024 . 1 . . 293 . A 705 ALA C . 34666 1 570 . 1 . 1 59 59 ALA CA C 13 52.081 0.03 . 1 . . 294 . A 705 ALA CA . 34666 1 571 . 1 . 1 59 59 ALA CB C 13 23.727 0.069 . 1 . . 295 . A 705 ALA CB . 34666 1 572 . 1 . 1 59 59 ALA N N 15 125.049 0.034 . 1 . . 118 . A 705 ALA N . 34666 1 573 . 1 . 1 60 60 LYS H H 1 8.414 0.009 . 1 . . 3 . A 706 LYS H . 34666 1 574 . 1 . 1 60 60 LYS HA H 1 5.084 0.006 . 1 . . 531 . A 706 LYS HA . 34666 1 575 . 1 . 1 60 60 LYS HB2 H 1 1.740 0.021 . 2 . . 708 . A 706 LYS HB2 . 34666 1 576 . 1 . 1 60 60 LYS HB3 H 1 1.746 0.007 . 2 . . 709 . A 706 LYS HB3 . 34666 1 577 . 1 . 1 60 60 LYS HG2 H 1 1.454 0.008 . 2 . . 710 . A 706 LYS HG2 . 34666 1 578 . 1 . 1 60 60 LYS HG3 H 1 1.389 0.003 . 2 . . 711 . A 706 LYS HG3 . 34666 1 579 . 1 . 1 60 60 LYS HD2 H 1 1.662 0.009 . 2 . . 707 . A 706 LYS HD2 . 34666 1 580 . 1 . 1 60 60 LYS HD3 H 1 1.666 0.008 . 2 . . 799 . A 706 LYS HD3 . 34666 1 581 . 1 . 1 60 60 LYS HE2 H 1 2.945 0.01 . 2 . . 532 . A 706 LYS HE2 . 34666 1 582 . 1 . 1 60 60 LYS HE3 H 1 2.945 0.011 . 2 . . 533 . A 706 LYS HE3 . 34666 1 583 . 1 . 1 60 60 LYS C C 13 178.262 0.006 . 1 . . 162 . A 706 LYS C . 34666 1 584 . 1 . 1 60 60 LYS CA C 13 55.341 0.096 . 1 . . 160 . A 706 LYS CA . 34666 1 585 . 1 . 1 60 60 LYS CB C 13 34.565 0.031 . 1 . . 161 . A 706 LYS CB . 34666 1 586 . 1 . 1 60 60 LYS CG C 13 24.887 0.043 . 1 . . 430 . A 706 LYS CG . 34666 1 587 . 1 . 1 60 60 LYS CD C 13 29.027 0.067 . 1 . . 429 . A 706 LYS CD . 34666 1 588 . 1 . 1 60 60 LYS CE C 13 41.964 0.082 . 1 . . 428 . A 706 LYS CE . 34666 1 589 . 1 . 1 60 60 LYS N N 15 119.395 0.019 . 1 . . 4 . A 706 LYS N . 34666 1 590 . 1 . 1 61 61 ASN H H 1 8.903 0.008 . 1 . . 61 . A 707 ASN H . 34666 1 591 . 1 . 1 61 61 ASN HA H 1 4.629 0.005 . 1 . . 530 . A 707 ASN HA . 34666 1 592 . 1 . 1 61 61 ASN HB2 H 1 3.512 0.008 . 2 . . 705 . A 707 ASN HB2 . 34666 1 593 . 1 . 1 61 61 ASN HB3 H 1 2.925 0.003 . 2 . . 706 . A 707 ASN HB3 . 34666 1 594 . 1 . 1 61 61 ASN HD21 H 1 7.590 0.003 . 1 . . 830 . A 707 ASN HD21 . 34666 1 595 . 1 . 1 61 61 ASN HD22 H 1 6.882 0.004 . 1 . . 831 . A 707 ASN HD22 . 34666 1 596 . 1 . 1 61 61 ASN C C 13 175.041 0.019 . 1 . . 229 . A 707 ASN C . 34666 1 597 . 1 . 1 61 61 ASN CA C 13 58.553 0.087 . 1 . . 227 . A 707 ASN CA . 34666 1 598 . 1 . 1 61 61 ASN CB C 13 38.008 0.042 . 1 . . 228 . A 707 ASN CB . 34666 1 599 . 1 . 1 61 61 ASN N N 15 116.940 0.025 . 1 . . 62 . A 707 ASN N . 34666 1 600 . 1 . 1 61 61 ASN ND2 N 15 113.592 0.053 . 1 . . 829 . A 707 ASN ND2 . 34666 1 601 . 1 . 1 62 62 ARG H H 1 9.274 0.009 . 1 . . 37 . A 708 ARG H . 34666 1 602 . 1 . 1 62 62 ARG HA H 1 5.030 0.007 . 1 . . 527 . A 708 ARG HA . 34666 1 603 . 1 . 1 62 62 ARG HB2 H 1 1.757 0.017 . 2 . . 703 . A 708 ARG HB2 . 34666 1 604 . 1 . 1 62 62 ARG HB3 H 1 1.773 0.018 . 2 . . 704 . A 708 ARG HB3 . 34666 1 605 . 1 . 1 62 62 ARG HG2 H 1 1.498 0.006 . 2 . . 701 . A 708 ARG HG2 . 34666 1 606 . 1 . 1 62 62 ARG HG3 H 1 1.418 0.004 . 2 . . 702 . A 708 ARG HG3 . 34666 1 607 . 1 . 1 62 62 ARG HD2 H 1 3.153 0.007 . 2 . . 528 . A 708 ARG HD2 . 34666 1 608 . 1 . 1 62 62 ARG HD3 H 1 3.153 0.007 . 2 . . 529 . A 708 ARG HD3 . 34666 1 609 . 1 . 1 62 62 ARG C C 13 173.384 0.007 . 1 . . 200 . A 708 ARG C . 34666 1 610 . 1 . 1 62 62 ARG CA C 13 55.611 0.087 . 1 . . 199 . A 708 ARG CA . 34666 1 611 . 1 . 1 62 62 ARG CB C 13 32.841 0.058 . 1 . . 198 . A 708 ARG CB . 34666 1 612 . 1 . 1 62 62 ARG CG C 13 27.730 0.038 . 1 . . 427 . A 708 ARG CG . 34666 1 613 . 1 . 1 62 62 ARG CD C 13 43.263 0.095 . 1 . . 426 . A 708 ARG CD . 34666 1 614 . 1 . 1 62 62 ARG N N 15 124.453 0.032 . 1 . . 38 . A 708 ARG N . 34666 1 615 . 1 . 1 63 63 MET H H 1 8.946 0.008 . 1 . . 75 . A 709 MET H . 34666 1 616 . 1 . 1 63 63 MET HA H 1 4.631 0.005 . 1 . . 526 . A 709 MET HA . 34666 1 617 . 1 . 1 63 63 MET HB2 H 1 1.762 0.016 . 2 . . 697 . A 709 MET HB2 . 34666 1 618 . 1 . 1 63 63 MET HB3 H 1 1.811 0.012 . 2 . . 700 . A 709 MET HB3 . 34666 1 619 . 1 . 1 63 63 MET HG2 H 1 2.221 0.005 . 2 . . 698 . A 709 MET HG2 . 34666 1 620 . 1 . 1 63 63 MET HG3 H 1 2.027 0.005 . 2 . . 699 . A 709 MET HG3 . 34666 1 621 . 1 . 1 63 63 MET C C 13 172.735 0.005 . 1 . . 248 . A 709 MET C . 34666 1 622 . 1 . 1 63 63 MET CA C 13 54.434 0.088 . 1 . . 246 . A 709 MET CA . 34666 1 623 . 1 . 1 63 63 MET CB C 13 37.961 0.04 . 1 . . 247 . A 709 MET CB . 34666 1 624 . 1 . 1 63 63 MET CG C 13 30.374 0.069 . 1 . . 425 . A 709 MET CG . 34666 1 625 . 1 . 1 63 63 MET N N 15 123.413 0.012 . 1 . . 76 . A 709 MET N . 34666 1 626 . 1 . 1 64 64 VAL H H 1 8.287 0.008 . 1 . . 45 . A 710 VAL H . 34666 1 627 . 1 . 1 64 64 VAL HA H 1 4.736 0.007 . 1 . . 524 . A 710 VAL HA . 34666 1 628 . 1 . 1 64 64 VAL HB H 1 1.905 0.007 . 1 . . 525 . A 710 VAL HB . 34666 1 629 . 1 . 1 64 64 VAL HG11 H 1 0.903 0.011 . 2 . . 839 . A 710 VAL HG11 . 34666 1 630 . 1 . 1 64 64 VAL HG12 H 1 0.903 0.011 . 2 . . 839 . A 710 VAL HG12 . 34666 1 631 . 1 . 1 64 64 VAL HG13 H 1 0.903 0.011 . 2 . . 839 . A 710 VAL HG13 . 34666 1 632 . 1 . 1 64 64 VAL HG21 H 1 0.766 0.004 . 2 . . 840 . A 710 VAL HG21 . 34666 1 633 . 1 . 1 64 64 VAL HG22 H 1 0.766 0.004 . 2 . . 840 . A 710 VAL HG22 . 34666 1 634 . 1 . 1 64 64 VAL HG23 H 1 0.766 0.004 . 2 . . 840 . A 710 VAL HG23 . 34666 1 635 . 1 . 1 64 64 VAL C C 13 175.046 0.003 . 1 . . 208 . A 710 VAL C . 34666 1 636 . 1 . 1 64 64 VAL CA C 13 61.829 0.089 . 1 . . 206 . A 710 VAL CA . 34666 1 637 . 1 . 1 64 64 VAL CB C 13 33.408 0.061 . 1 . . 205 . A 710 VAL CB . 34666 1 638 . 1 . 1 64 64 VAL CG1 C 13 20.602 0.056 . 2 . . 696 . A 710 VAL CG1 . 34666 1 639 . 1 . 1 64 64 VAL CG2 C 13 21.145 0.063 . 2 . . 695 . A 710 VAL CG2 . 34666 1 640 . 1 . 1 64 64 VAL N N 15 125.509 0.04 . 1 . . 46 . A 710 VAL N . 34666 1 641 . 1 . 1 65 65 PHE H H 1 9.345 0.009 . 1 . . 57 . A 711 PHE H . 34666 1 642 . 1 . 1 65 65 PHE HA H 1 4.842 0.008 . 1 . . 521 . A 711 PHE HA . 34666 1 643 . 1 . 1 65 65 PHE HB2 H 1 2.732 0.006 . 2 . . 522 . A 711 PHE HB2 . 34666 1 644 . 1 . 1 65 65 PHE HB3 H 1 2.501 0.003 . 2 . . 523 . A 711 PHE HB3 . 34666 1 645 . 1 . 1 65 65 PHE HD1 H 1 6.877 0.008 . 1 . . 815 . A 711 PHE HD1 . 34666 1 646 . 1 . 1 65 65 PHE HD2 H 1 6.877 0.008 . 1 . . 815 . A 711 PHE HD2 . 34666 1 647 . 1 . 1 65 65 PHE HE1 H 1 6.927 0.002 . 1 . . 816 . A 711 PHE HE1 . 34666 1 648 . 1 . 1 65 65 PHE HE2 H 1 6.927 0.002 . 1 . . 816 . A 711 PHE HE2 . 34666 1 649 . 1 . 1 65 65 PHE HZ H 1 7.265 . . 1 . . 875 . A 711 PHE HZ . 34666 1 650 . 1 . 1 65 65 PHE C C 13 172.586 0.007 . 1 . . 220 . A 711 PHE C . 34666 1 651 . 1 . 1 65 65 PHE CA C 13 56.153 0.055 . 1 . . 221 . A 711 PHE CA . 34666 1 652 . 1 . 1 65 65 PHE CB C 13 42.976 0.063 . 1 . . 222 . A 711 PHE CB . 34666 1 653 . 1 . 1 65 65 PHE CD1 C 13 131.172 . . 1 . . 871 . A 711 PHE CD1 . 34666 1 654 . 1 . 1 65 65 PHE CD2 C 13 131.172 . . 1 . . 871 . A 711 PHE CD2 . 34666 1 655 . 1 . 1 65 65 PHE CE1 C 13 131.183 . . 1 . . 869 . A 711 PHE CE1 . 34666 1 656 . 1 . 1 65 65 PHE CE2 C 13 131.183 . . 1 . . 869 . A 711 PHE CE2 . 34666 1 657 . 1 . 1 65 65 PHE N N 15 129.266 0.108 . 1 . . 58 . A 711 PHE N . 34666 1 658 . 1 . 1 66 66 GLU H H 1 7.911 0.009 . 1 . . 53 . A 712 GLU H . 34666 1 659 . 1 . 1 66 66 GLU HA H 1 4.266 0.005 . 1 . . 520 . A 712 GLU HA . 34666 1 660 . 1 . 1 66 66 GLU HB2 H 1 1.713 0.005 . 2 . . 691 . A 712 GLU HB2 . 34666 1 661 . 1 . 1 66 66 GLU HB3 H 1 1.605 0.003 . 2 . . 692 . A 712 GLU HB3 . 34666 1 662 . 1 . 1 66 66 GLU HG2 H 1 1.994 0.003 . 1 . . 693 . A 712 GLU HG2 . 34666 1 663 . 1 . 1 66 66 GLU HG3 H 1 1.994 0.003 . 1 . . 694 . A 712 GLU HG3 . 34666 1 664 . 1 . 1 66 66 GLU C C 13 173.163 0.005 . 1 . . 214 . A 712 GLU C . 34666 1 665 . 1 . 1 66 66 GLU CA C 13 55.720 0.098 . 1 . . 215 . A 712 GLU CA . 34666 1 666 . 1 . 1 66 66 GLU CB C 13 28.664 0.053 . 1 . . 216 . A 712 GLU CB . 34666 1 667 . 1 . 1 66 66 GLU CG C 13 35.507 0.05 . 1 . . 424 . A 712 GLU CG . 34666 1 668 . 1 . 1 66 66 GLU N N 15 129.225 0.032 . 1 . . 54 . A 712 GLU N . 34666 1 669 . 1 . 1 67 67 ALA H H 1 8.461 0.009 . 1 . . 1 . A 713 ALA H . 34666 1 670 . 1 . 1 67 67 ALA HA H 1 4.057 0.004 . 1 . . 518 . A 713 ALA HA . 34666 1 671 . 1 . 1 67 67 ALA HB1 H 1 1.207 0.004 . 1 . . 519 . A 713 ALA HB1 . 34666 1 672 . 1 . 1 67 67 ALA HB2 H 1 1.207 0.004 . 1 . . 519 . A 713 ALA HB2 . 34666 1 673 . 1 . 1 67 67 ALA HB3 H 1 1.207 0.004 . 1 . . 519 . A 713 ALA HB3 . 34666 1 674 . 1 . 1 67 67 ALA C C 13 176.162 0.007 . 1 . . 159 . A 713 ALA C . 34666 1 675 . 1 . 1 67 67 ALA CA C 13 50.979 0.051 . 1 . . 158 . A 713 ALA CA . 34666 1 676 . 1 . 1 67 67 ALA CB C 13 22.216 0.027 . 1 . . 157 . A 713 ALA CB . 34666 1 677 . 1 . 1 67 67 ALA N N 15 130.376 0.028 . 1 . . 2 . A 713 ALA N . 34666 1 678 . 1 . 1 68 68 GLN H H 1 7.528 0.007 . 1 . . 131 . A 714 GLN H . 34666 1 679 . 1 . 1 68 68 GLN HA H 1 4.481 0.004 . 1 . . 517 . A 714 GLN HA . 34666 1 680 . 1 . 1 68 68 GLN HB2 H 1 1.943 0.003 . 2 . . 687 . A 714 GLN HB2 . 34666 1 681 . 1 . 1 68 68 GLN HB3 H 1 2.251 0.004 . 2 . . 688 . A 714 GLN HB3 . 34666 1 682 . 1 . 1 68 68 GLN HG2 H 1 2.457 0.003 . 2 . . 689 . A 714 GLN HG2 . 34666 1 683 . 1 . 1 68 68 GLN HG3 H 1 2.457 0.003 . 2 . . 690 . A 714 GLN HG3 . 34666 1 684 . 1 . 1 68 68 GLN C C 13 175.506 0.004 . 1 . . 315 . A 714 GLN C . 34666 1 685 . 1 . 1 68 68 GLN CA C 13 54.143 0.066 . 1 . . 314 . A 714 GLN CA . 34666 1 686 . 1 . 1 68 68 GLN CB C 13 30.797 0.048 . 1 . . 313 . A 714 GLN CB . 34666 1 687 . 1 . 1 68 68 GLN CG C 13 33.770 0.07 . 1 . . 423 . A 714 GLN CG . 34666 1 688 . 1 . 1 68 68 GLN N N 15 115.264 0.033 . 1 . . 132 . A 714 GLN N . 34666 1 689 . 1 . 1 69 69 ASN H H 1 8.328 0.007 . 1 . . 29 . A 715 ASN H . 34666 1 690 . 1 . 1 69 69 ASN HA H 1 4.423 0.006 . 1 . . 516 . A 715 ASN HA . 34666 1 691 . 1 . 1 69 69 ASN HB2 H 1 2.732 0.012 . 2 . . 514 . A 715 ASN HB2 . 34666 1 692 . 1 . 1 69 69 ASN HB3 H 1 2.723 0.008 . 2 . . 515 . A 715 ASN HB3 . 34666 1 693 . 1 . 1 69 69 ASN HD21 H 1 6.712 0.005 . 1 . . 833 . A 715 ASN HD21 . 34666 1 694 . 1 . 1 69 69 ASN HD22 H 1 7.485 0.004 . 1 . . 834 . A 715 ASN HD22 . 34666 1 695 . 1 . 1 69 69 ASN C C 13 175.816 0.004 . 1 . . 190 . A 715 ASN C . 34666 1 696 . 1 . 1 69 69 ASN CA C 13 54.655 0.084 . 1 . . 192 . A 715 ASN CA . 34666 1 697 . 1 . 1 69 69 ASN CB C 13 38.134 0.059 . 1 . . 191 . A 715 ASN CB . 34666 1 698 . 1 . 1 69 69 ASN N N 15 117.851 0.069 . 1 . . 30 . A 715 ASN N . 34666 1 699 . 1 . 1 69 69 ASN ND2 N 15 110.587 0.024 . 1 . . 832 . A 715 ASN ND2 . 34666 1 700 . 1 . 1 70 70 GLY H H 1 8.951 0.009 . 1 . . 91 . A 716 GLY H . 34666 1 701 . 1 . 1 70 70 GLY HA2 H 1 4.309 0.008 . 2 . . 512 . A 716 GLY HA2 . 34666 1 702 . 1 . 1 70 70 GLY HA3 H 1 3.913 0.006 . 2 . . 513 . A 716 GLY HA3 . 34666 1 703 . 1 . 1 70 70 GLY C C 13 170.562 0.011 . 1 . . 266 . A 716 GLY C . 34666 1 704 . 1 . 1 70 70 GLY CA C 13 44.790 0.101 . 1 . . 267 . A 716 GLY CA . 34666 1 705 . 1 . 1 70 70 GLY N N 15 111.100 0.02 . 1 . . 92 . A 716 GLY N . 34666 1 706 . 1 . 1 71 71 VAL H H 1 7.442 0.008 . 1 . . 115 . A 717 VAL H . 34666 1 707 . 1 . 1 71 71 VAL HA H 1 4.804 0.003 . 1 . . 508 . A 717 VAL HA . 34666 1 708 . 1 . 1 71 71 VAL HB H 1 1.842 0.003 . 1 . . 509 . A 717 VAL HB . 34666 1 709 . 1 . 1 71 71 VAL HG11 H 1 0.899 0.008 . 2 . . 510 . A 717 VAL HG11 . 34666 1 710 . 1 . 1 71 71 VAL HG12 H 1 0.899 0.008 . 2 . . 510 . A 717 VAL HG12 . 34666 1 711 . 1 . 1 71 71 VAL HG13 H 1 0.899 0.008 . 2 . . 510 . A 717 VAL HG13 . 34666 1 712 . 1 . 1 71 71 VAL HG21 H 1 0.964 0.012 . 2 . . 511 . A 717 VAL HG21 . 34666 1 713 . 1 . 1 71 71 VAL HG22 H 1 0.964 0.012 . 2 . . 511 . A 717 VAL HG22 . 34666 1 714 . 1 . 1 71 71 VAL HG23 H 1 0.964 0.012 . 2 . . 511 . A 717 VAL HG23 . 34666 1 715 . 1 . 1 71 71 VAL C C 13 174.897 0.01 . 1 . . 391 . A 717 VAL C . 34666 1 716 . 1 . 1 71 71 VAL CA C 13 61.540 0.1 . 1 . . 292 . A 717 VAL CA . 34666 1 717 . 1 . 1 71 71 VAL CB C 13 33.326 0.036 . 1 . . 291 . A 717 VAL CB . 34666 1 718 . 1 . 1 71 71 VAL CG1 C 13 21.218 0.095 . 2 . . 422 . A 717 VAL CG1 . 34666 1 719 . 1 . 1 71 71 VAL CG2 C 13 21.455 0.09 . 2 . . 686 . A 717 VAL CG2 . 34666 1 720 . 1 . 1 71 71 VAL N N 15 119.256 0.017 . 1 . . 116 . A 717 VAL N . 34666 1 721 . 1 . 1 72 72 TYR H H 1 9.114 0.01 . 1 . . 355 . A 718 TYR H . 34666 1 722 . 1 . 1 72 72 TYR HA H 1 4.933 0.008 . 1 . . 507 . A 718 TYR HA . 34666 1 723 . 1 . 1 72 72 TYR HB2 H 1 2.813 0.006 . 2 . . 684 . A 718 TYR HB2 . 34666 1 724 . 1 . 1 72 72 TYR HB3 H 1 2.459 0.006 . 2 . . 685 . A 718 TYR HB3 . 34666 1 725 . 1 . 1 72 72 TYR HD1 H 1 6.912 0.008 . 1 . . 813 . A 718 TYR HD1 . 34666 1 726 . 1 . 1 72 72 TYR HD2 H 1 6.912 0.008 . 1 . . 813 . A 718 TYR HD2 . 34666 1 727 . 1 . 1 72 72 TYR HE1 H 1 7.022 0.007 . 1 . . 814 . A 718 TYR HE1 . 34666 1 728 . 1 . 1 72 72 TYR HE2 H 1 7.022 0.007 . 1 . . 814 . A 718 TYR HE2 . 34666 1 729 . 1 . 1 72 72 TYR C C 13 174.383 0.009 . 1 . . 359 . A 718 TYR C . 34666 1 730 . 1 . 1 72 72 TYR CA C 13 56.806 0.037 . 1 . . 357 . A 718 TYR CA . 34666 1 731 . 1 . 1 72 72 TYR CB C 13 41.874 0.031 . 1 . . 358 . A 718 TYR CB . 34666 1 732 . 1 . 1 72 72 TYR CD1 C 13 133.766 . . 1 . . 870 . A 718 TYR CD1 . 34666 1 733 . 1 . 1 72 72 TYR CD2 C 13 133.766 . . 1 . . 870 . A 718 TYR CD2 . 34666 1 734 . 1 . 1 72 72 TYR CE1 C 13 117.728 . . 1 . . 873 . A 718 TYR CE1 . 34666 1 735 . 1 . 1 72 72 TYR CE2 C 13 117.728 . . 1 . . 873 . A 718 TYR CE2 . 34666 1 736 . 1 . 1 72 72 TYR N N 15 124.487 0.104 . 1 . . 356 . A 718 TYR N . 34666 1 737 . 1 . 1 73 73 ALA H H 1 8.923 0.008 . 1 . . 155 . A 719 ALA H . 34666 1 738 . 1 . 1 73 73 ALA HA H 1 5.178 0.007 . 1 . . 505 . A 719 ALA HA . 34666 1 739 . 1 . 1 73 73 ALA HB1 H 1 1.298 0.006 . 1 . . 506 . A 719 ALA HB1 . 34666 1 740 . 1 . 1 73 73 ALA HB2 H 1 1.298 0.006 . 1 . . 506 . A 719 ALA HB2 . 34666 1 741 . 1 . 1 73 73 ALA HB3 H 1 1.298 0.006 . 1 . . 506 . A 719 ALA HB3 . 34666 1 742 . 1 . 1 73 73 ALA C C 13 175.694 0.003 . 1 . . 345 . A 719 ALA C . 34666 1 743 . 1 . 1 73 73 ALA CA C 13 50.438 0.07 . 1 . . 346 . A 719 ALA CA . 34666 1 744 . 1 . 1 73 73 ALA CB C 13 20.821 0.053 . 1 . . 347 . A 719 ALA CB . 34666 1 745 . 1 . 1 73 73 ALA N N 15 123.595 0.032 . 1 . . 156 . A 719 ALA N . 34666 1 746 . 1 . 1 74 74 VAL H H 1 9.209 0.008 . 1 . . 119 . A 720 VAL H . 34666 1 747 . 1 . 1 74 74 VAL HA H 1 4.708 0.009 . 1 . . 503 . A 720 VAL HA . 34666 1 748 . 1 . 1 74 74 VAL HB H 1 1.935 0.004 . 1 . . 504 . A 720 VAL HB . 34666 1 749 . 1 . 1 74 74 VAL HG11 H 1 0.709 0.002 . 2 . . 680 . A 720 VAL HG11 . 34666 1 750 . 1 . 1 74 74 VAL HG12 H 1 0.709 0.002 . 2 . . 680 . A 720 VAL HG12 . 34666 1 751 . 1 . 1 74 74 VAL HG13 H 1 0.709 0.002 . 2 . . 680 . A 720 VAL HG13 . 34666 1 752 . 1 . 1 74 74 VAL HG21 H 1 0.778 0.005 . 2 . . 683 . A 720 VAL HG21 . 34666 1 753 . 1 . 1 74 74 VAL HG22 H 1 0.778 0.005 . 2 . . 683 . A 720 VAL HG22 . 34666 1 754 . 1 . 1 74 74 VAL HG23 H 1 0.778 0.005 . 2 . . 683 . A 720 VAL HG23 . 34666 1 755 . 1 . 1 74 74 VAL C C 13 174.055 0.011 . 1 . . 298 . A 720 VAL C . 34666 1 756 . 1 . 1 74 74 VAL CA C 13 60.596 0.064 . 1 . . 297 . A 720 VAL CA . 34666 1 757 . 1 . 1 74 74 VAL CB C 13 33.269 0.044 . 1 . . 679 . A 720 VAL CB . 34666 1 758 . 1 . 1 74 74 VAL CG1 C 13 21.581 0.041 . 2 . . 681 . A 720 VAL CG1 . 34666 1 759 . 1 . 1 74 74 VAL CG2 C 13 20.811 0.062 . 2 . . 682 . A 720 VAL CG2 . 34666 1 760 . 1 . 1 74 74 VAL N N 15 122.985 0.032 . 1 . . 120 . A 720 VAL N . 34666 1 761 . 1 . 1 75 75 ARG H H 1 9.429 0.009 . 1 . . 101 . A 721 ARG H . 34666 1 762 . 1 . 1 75 75 ARG HA H 1 5.306 0.006 . 1 . . 496 . A 721 ARG HA . 34666 1 763 . 1 . 1 75 75 ARG HB2 H 1 1.873 0.004 . 2 . . 499 . A 721 ARG HB2 . 34666 1 764 . 1 . 1 75 75 ARG HB3 H 1 1.796 0.011 . 2 . . 500 . A 721 ARG HB3 . 34666 1 765 . 1 . 1 75 75 ARG HG2 H 1 1.588 0.005 . 2 . . 501 . A 721 ARG HG2 . 34666 1 766 . 1 . 1 75 75 ARG HG3 H 1 1.488 0.005 . 2 . . 502 . A 721 ARG HG3 . 34666 1 767 . 1 . 1 75 75 ARG HD2 H 1 3.167 0.006 . 2 . . 497 . A 721 ARG HD2 . 34666 1 768 . 1 . 1 75 75 ARG HD3 H 1 3.165 0.005 . 2 . . 498 . A 721 ARG HD3 . 34666 1 769 . 1 . 1 75 75 ARG C C 13 175.020 0.003 . 1 . . 278 . A 721 ARG C . 34666 1 770 . 1 . 1 75 75 ARG CA C 13 54.676 0.087 . 1 . . 277 . A 721 ARG CA . 34666 1 771 . 1 . 1 75 75 ARG CB C 13 33.163 0.048 . 1 . . 296 . A 721 ARG CB . 34666 1 772 . 1 . 1 75 75 ARG CG C 13 27.512 0.065 . 1 . . 413 . A 721 ARG CG . 34666 1 773 . 1 . 1 75 75 ARG CD C 13 43.797 0.072 . 1 . . 412 . A 721 ARG CD . 34666 1 774 . 1 . 1 75 75 ARG N N 15 127.914 0.026 . 1 . . 102 . A 721 ARG N . 34666 1 775 . 1 . 1 76 76 ILE H H 1 9.202 0.009 . 1 . . 93 . A 722 ILE H . 34666 1 776 . 1 . 1 76 76 ILE HA H 1 4.478 0.004 . 1 . . 494 . A 722 ILE HA . 34666 1 777 . 1 . 1 76 76 ILE HB H 1 1.564 0.005 . 1 . . 495 . A 722 ILE HB . 34666 1 778 . 1 . 1 76 76 ILE HG12 H 1 0.905 0.005 . 2 . . 675 . A 722 ILE HG12 . 34666 1 779 . 1 . 1 76 76 ILE HG13 H 1 0.347 0.006 . 2 . . 676 . A 722 ILE HG13 . 34666 1 780 . 1 . 1 76 76 ILE HG21 H 1 0.593 0.004 . 1 . . 677 . A 722 ILE HG21 . 34666 1 781 . 1 . 1 76 76 ILE HG22 H 1 0.593 0.004 . 1 . . 677 . A 722 ILE HG22 . 34666 1 782 . 1 . 1 76 76 ILE HG23 H 1 0.593 0.004 . 1 . . 677 . A 722 ILE HG23 . 34666 1 783 . 1 . 1 76 76 ILE HD11 H 1 -0.161 0.007 . 1 . . 678 . A 722 ILE HD11 . 34666 1 784 . 1 . 1 76 76 ILE HD12 H 1 -0.161 0.007 . 1 . . 678 . A 722 ILE HD12 . 34666 1 785 . 1 . 1 76 76 ILE HD13 H 1 -0.161 0.007 . 1 . . 678 . A 722 ILE HD13 . 34666 1 786 . 1 . 1 76 76 ILE C C 13 173.995 0.018 . 1 . . 270 . A 722 ILE C . 34666 1 787 . 1 . 1 76 76 ILE CA C 13 61.168 0.055 . 1 . . 269 . A 722 ILE CA . 34666 1 788 . 1 . 1 76 76 ILE CB C 13 40.171 0.059 . 1 . . 268 . A 722 ILE CB . 34666 1 789 . 1 . 1 76 76 ILE CG1 C 13 28.752 0.069 . 1 . . 409 . A 722 ILE CG1 . 34666 1 790 . 1 . 1 76 76 ILE CG2 C 13 20.036 0.059 . 1 . . 410 . A 722 ILE CG2 . 34666 1 791 . 1 . 1 76 76 ILE CD1 C 13 14.966 0.039 . 1 . . 411 . A 722 ILE CD1 . 34666 1 792 . 1 . 1 76 76 ILE N N 15 128.522 0.026 . 1 . . 94 . A 722 ILE N . 34666 1 793 . 1 . 1 77 77 ALA H H 1 9.436 0.01 . 1 . . 13 . A 723 ALA H . 34666 1 794 . 1 . 1 77 77 ALA HA H 1 5.191 0.006 . 1 . . 492 . A 723 ALA HA . 34666 1 795 . 1 . 1 77 77 ALA HB1 H 1 1.381 0.005 . 1 . . 493 . A 723 ALA HB1 . 34666 1 796 . 1 . 1 77 77 ALA HB2 H 1 1.381 0.005 . 1 . . 493 . A 723 ALA HB2 . 34666 1 797 . 1 . 1 77 77 ALA HB3 H 1 1.381 0.005 . 1 . . 493 . A 723 ALA HB3 . 34666 1 798 . 1 . 1 77 77 ALA C C 13 176.949 0.011 . 1 . . 173 . A 723 ALA C . 34666 1 799 . 1 . 1 77 77 ALA CA C 13 51.269 0.06 . 1 . . 174 . A 723 ALA CA . 34666 1 800 . 1 . 1 77 77 ALA CB C 13 19.601 0.068 . 1 . . 175 . A 723 ALA CB . 34666 1 801 . 1 . 1 77 77 ALA N N 15 130.950 0.024 . 1 . . 14 . A 723 ALA N . 34666 1 802 . 1 . 1 78 78 THR H H 1 8.288 0.006 . 1 . . 55 . A 724 THR H . 34666 1 803 . 1 . 1 78 78 THR HA H 1 4.938 0.008 . 1 . . 674 . A 724 THR HA . 34666 1 804 . 1 . 1 78 78 THR HB H 1 4.568 0.004 . 1 . . 673 . A 724 THR HB . 34666 1 805 . 1 . 1 78 78 THR HG21 H 1 1.381 0.005 . 1 . . 491 . A 724 THR HG21 . 34666 1 806 . 1 . 1 78 78 THR HG22 H 1 1.381 0.005 . 1 . . 491 . A 724 THR HG22 . 34666 1 807 . 1 . 1 78 78 THR HG23 H 1 1.381 0.005 . 1 . . 491 . A 724 THR HG23 . 34666 1 808 . 1 . 1 78 78 THR C C 13 173.862 0.006 . 1 . . 217 . A 724 THR C . 34666 1 809 . 1 . 1 78 78 THR CA C 13 60.122 0.089 . 1 . . 219 . A 724 THR CA . 34666 1 810 . 1 . 1 78 78 THR CB C 13 70.327 0.046 . 1 . . 218 . A 724 THR CB . 34666 1 811 . 1 . 1 78 78 THR CG2 C 13 21.404 0.055 . 1 . . 408 . A 724 THR CG2 . 34666 1 812 . 1 . 1 78 78 THR N N 15 116.924 0.033 . 1 . . 56 . A 724 THR N . 34666 1 813 . 1 . 1 79 79 GLU H H 1 8.883 0.009 . 1 . . 73 . A 725 GLU H . 34666 1 814 . 1 . 1 79 79 GLU HA H 1 4.082 0.006 . 1 . . 486 . A 725 GLU HA . 34666 1 815 . 1 . 1 79 79 GLU HB2 H 1 2.123 0.012 . 2 . . 489 . A 725 GLU HB2 . 34666 1 816 . 1 . 1 79 79 GLU HB3 H 1 2.129 0.012 . 2 . . 490 . A 725 GLU HB3 . 34666 1 817 . 1 . 1 79 79 GLU HG2 H 1 2.375 0.005 . 2 . . 487 . A 725 GLU HG2 . 34666 1 818 . 1 . 1 79 79 GLU HG3 H 1 2.316 0.013 . 2 . . 488 . A 725 GLU HG3 . 34666 1 819 . 1 . 1 79 79 GLU C C 13 176.938 0.009 . 1 . . 245 . A 725 GLU C . 34666 1 820 . 1 . 1 79 79 GLU CA C 13 58.468 0.068 . 1 . . 244 . A 725 GLU CA . 34666 1 821 . 1 . 1 79 79 GLU CB C 13 28.653 0.067 . 1 . . 243 . A 725 GLU CB . 34666 1 822 . 1 . 1 79 79 GLU CG C 13 36.166 0.061 . 1 . . 407 . A 725 GLU CG . 34666 1 823 . 1 . 1 79 79 GLU N N 15 121.722 0.018 . 1 . . 74 . A 725 GLU N . 34666 1 824 . 1 . 1 80 80 GLY H H 1 8.409 0.008 . 1 . . 85 . A 726 GLY H . 34666 1 825 . 1 . 1 80 80 GLY HA2 H 1 3.985 0.017 . 2 . . 484 . A 726 GLY HA2 . 34666 1 826 . 1 . 1 80 80 GLY HA3 H 1 3.974 0.007 . 2 . . 485 . A 726 GLY HA3 . 34666 1 827 . 1 . 1 80 80 GLY C C 13 173.876 0.007 . 1 . . 258 . A 726 GLY C . 34666 1 828 . 1 . 1 80 80 GLY CA C 13 45.515 0.067 . 1 . . 259 . A 726 GLY CA . 34666 1 829 . 1 . 1 80 80 GLY N N 15 108.022 0.023 . 1 . . 86 . A 726 GLY N . 34666 1 830 . 1 . 1 81 81 LYS H H 1 7.615 0.005 . 1 . . 87 . A 727 LYS H . 34666 1 831 . 1 . 1 81 81 LYS HA H 1 4.435 0.005 . 1 . . 483 . A 727 LYS HA . 34666 1 832 . 1 . 1 81 81 LYS HB2 H 1 1.676 0.009 . 2 . . 666 . A 727 LYS HB2 . 34666 1 833 . 1 . 1 81 81 LYS HB3 H 1 1.367 0.006 . 2 . . 667 . A 727 LYS HB3 . 34666 1 834 . 1 . 1 81 81 LYS HG2 H 1 0.986 0.006 . 2 . . 669 . A 727 LYS HG2 . 34666 1 835 . 1 . 1 81 81 LYS HG3 H 1 1.124 0.006 . 2 . . 670 . A 727 LYS HG3 . 34666 1 836 . 1 . 1 81 81 LYS HD2 H 1 1.596 0.005 . 2 . . 671 . A 727 LYS HD2 . 34666 1 837 . 1 . 1 81 81 LYS HD3 H 1 1.594 0.007 . 2 . . 797 . A 727 LYS HD3 . 34666 1 838 . 1 . 1 81 81 LYS HE2 H 1 2.876 0.008 . 2 . . 665 . A 727 LYS HE2 . 34666 1 839 . 1 . 1 81 81 LYS HE3 H 1 2.876 0.006 . 2 . . 798 . A 727 LYS HE3 . 34666 1 840 . 1 . 1 81 81 LYS C C 13 175.080 0.018 . 1 . . 260 . A 727 LYS C . 34666 1 841 . 1 . 1 81 81 LYS CA C 13 55.993 0.083 . 1 . . 261 . A 727 LYS CA . 34666 1 842 . 1 . 1 81 81 LYS CB C 13 35.466 0.071 . 1 . . 262 . A 727 LYS CB . 34666 1 843 . 1 . 1 81 81 LYS CG C 13 24.750 0.03 . 1 . . 406 . A 727 LYS CG . 34666 1 844 . 1 . 1 81 81 LYS CD C 13 28.771 0.097 . 1 . . 668 . A 727 LYS CD . 34666 1 845 . 1 . 1 81 81 LYS CE C 13 42.035 0.038 . 1 . . 672 . A 727 LYS CE . 34666 1 846 . 1 . 1 81 81 LYS N N 15 120.517 0.038 . 1 . . 88 . A 727 LYS N . 34666 1 847 . 1 . 1 82 82 THR H H 1 8.340 0.009 . 1 . . 129 . A 728 THR H . 34666 1 848 . 1 . 1 82 82 THR HA H 1 5.262 0.007 . 1 . . 835 . A 728 THR HA . 34666 1 849 . 1 . 1 82 82 THR HB H 1 3.848 0.004 . 1 . . 836 . A 728 THR HB . 34666 1 850 . 1 . 1 82 82 THR HG21 H 1 1.040 0.005 . 1 . . 482 . A 728 THR HG21 . 34666 1 851 . 1 . 1 82 82 THR HG22 H 1 1.040 0.005 . 1 . . 482 . A 728 THR HG22 . 34666 1 852 . 1 . 1 82 82 THR HG23 H 1 1.040 0.005 . 1 . . 482 . A 728 THR HG23 . 34666 1 853 . 1 . 1 82 82 THR C C 13 173.035 0.008 . 1 . . 312 . A 728 THR C . 34666 1 854 . 1 . 1 82 82 THR CA C 13 61.408 0.048 . 1 . . 310 . A 728 THR CA . 34666 1 855 . 1 . 1 82 82 THR CB C 13 70.133 0.055 . 1 . . 311 . A 728 THR CB . 34666 1 856 . 1 . 1 82 82 THR CG2 C 13 21.849 0.03 . 1 . . 405 . A 728 THR CG2 . 34666 1 857 . 1 . 1 82 82 THR N N 15 119.809 0.034 . 1 . . 130 . A 728 THR N . 34666 1 858 . 1 . 1 83 83 TYR H H 1 9.236 0.008 . 1 . . 19 . A 729 TYR H . 34666 1 859 . 1 . 1 83 83 TYR HA H 1 4.834 0.005 . 1 . . 481 . A 729 TYR HA . 34666 1 860 . 1 . 1 83 83 TYR HB2 H 1 3.173 0.006 . 2 . . 664 . A 729 TYR HB2 . 34666 1 861 . 1 . 1 83 83 TYR HB3 H 1 2.620 0.004 . 2 . . 796 . A 729 TYR HB3 . 34666 1 862 . 1 . 1 83 83 TYR HD1 H 1 7.272 0.009 . 1 . . 812 . A 729 TYR HD1 . 34666 1 863 . 1 . 1 83 83 TYR HD2 H 1 7.272 0.009 . 1 . . 812 . A 729 TYR HD2 . 34666 1 864 . 1 . 1 83 83 TYR HE1 H 1 6.852 0.006 . 1 . . 811 . A 729 TYR HE1 . 34666 1 865 . 1 . 1 83 83 TYR HE2 H 1 6.852 0.006 . 1 . . 811 . A 729 TYR HE2 . 34666 1 866 . 1 . 1 83 83 TYR C C 13 175.067 0.005 . 1 . . 180 . A 729 TYR C . 34666 1 867 . 1 . 1 83 83 TYR CA C 13 56.447 0.091 . 1 . . 178 . A 729 TYR CA . 34666 1 868 . 1 . 1 83 83 TYR CB C 13 41.596 0.051 . 1 . . 179 . A 729 TYR CB . 34666 1 869 . 1 . 1 83 83 TYR CD1 C 13 134.678 . . 1 . . 867 . A 729 TYR CD1 . 34666 1 870 . 1 . 1 83 83 TYR CD2 C 13 134.678 . . 1 . . 867 . A 729 TYR CD2 . 34666 1 871 . 1 . 1 83 83 TYR CE1 C 13 118.140 . . 1 . . 868 . A 729 TYR CE1 . 34666 1 872 . 1 . 1 83 83 TYR CE2 C 13 118.140 . . 1 . . 868 . A 729 TYR CE2 . 34666 1 873 . 1 . 1 83 83 TYR N N 15 127.202 0.023 . 1 . . 20 . A 729 TYR N . 34666 1 874 . 1 . 1 84 84 THR H H 1 8.622 0.01 . 1 . . 63 . A 730 THR H . 34666 1 875 . 1 . 1 84 84 THR HA H 1 5.444 0.008 . 1 . . 819 . A 730 THR HA . 34666 1 876 . 1 . 1 84 84 THR HB H 1 3.916 0.002 . 1 . . 820 . A 730 THR HB . 34666 1 877 . 1 . 1 84 84 THR HG21 H 1 1.046 0.005 . 1 . . 480 . A 730 THR HG21 . 34666 1 878 . 1 . 1 84 84 THR HG22 H 1 1.046 0.005 . 1 . . 480 . A 730 THR HG22 . 34666 1 879 . 1 . 1 84 84 THR HG23 H 1 1.046 0.005 . 1 . . 480 . A 730 THR HG23 . 34666 1 880 . 1 . 1 84 84 THR C C 13 173.824 0.006 . 1 . . 232 . A 730 THR C . 34666 1 881 . 1 . 1 84 84 THR CA C 13 61.305 0.032 . 1 . . 230 . A 730 THR CA . 34666 1 882 . 1 . 1 84 84 THR CB C 13 71.060 0.077 . 1 . . 231 . A 730 THR CB . 34666 1 883 . 1 . 1 84 84 THR CG2 C 13 21.036 0.036 . 1 . . 404 . A 730 THR CG2 . 34666 1 884 . 1 . 1 84 84 THR N N 15 116.263 0.013 . 1 . . 64 . A 730 THR N . 34666 1 885 . 1 . 1 85 85 GLU H H 1 9.045 0.009 . 1 . . 127 . A 731 GLU H . 34666 1 886 . 1 . 1 85 85 GLU HA H 1 4.714 0.004 . 1 . . 415 . A 731 GLU HA . 34666 1 887 . 1 . 1 85 85 GLU HB2 H 1 1.560 0.003 . 2 . . 416 . A 731 GLU HB2 . 34666 1 888 . 1 . 1 85 85 GLU HB3 H 1 2.029 0.006 . 2 . . 419 . A 731 GLU HB3 . 34666 1 889 . 1 . 1 85 85 GLU HG2 H 1 2.226 0.01 . 2 . . 417 . A 731 GLU HG2 . 34666 1 890 . 1 . 1 85 85 GLU HG3 H 1 2.140 0.008 . 2 . . 418 . A 731 GLU HG3 . 34666 1 891 . 1 . 1 85 85 GLU C C 13 174.751 0.002 . 1 . . 309 . A 731 GLU C . 34666 1 892 . 1 . 1 85 85 GLU CA C 13 54.488 0.09 . 1 . . 307 . A 731 GLU CA . 34666 1 893 . 1 . 1 85 85 GLU CB C 13 33.191 0.061 . 1 . . 308 . A 731 GLU CB . 34666 1 894 . 1 . 1 85 85 GLU CG C 13 34.910 0.048 . 1 . . 414 . A 731 GLU CG . 34666 1 895 . 1 . 1 85 85 GLU N N 15 125.592 0.018 . 1 . . 128 . A 731 GLU N . 34666 1 896 . 1 . 1 86 86 LYS H H 1 8.707 0.009 . 1 . . 137 . A 732 LYS H . 34666 1 897 . 1 . 1 86 86 LYS HA H 1 5.177 0.006 . 1 . . 478 . A 732 LYS HA . 34666 1 898 . 1 . 1 86 86 LYS HB2 H 1 1.685 0.01 . 2 . . 659 . A 732 LYS HB2 . 34666 1 899 . 1 . 1 86 86 LYS HB3 H 1 1.764 0.01 . 2 . . 660 . A 732 LYS HB3 . 34666 1 900 . 1 . 1 86 86 LYS HG2 H 1 1.477 0.006 . 2 . . 661 . A 732 LYS HG2 . 34666 1 901 . 1 . 1 86 86 LYS HG3 H 1 1.246 0.008 . 2 . . 662 . A 732 LYS HG3 . 34666 1 902 . 1 . 1 86 86 LYS HD2 H 1 1.656 0.01 . 2 . . 663 . A 732 LYS HD2 . 34666 1 903 . 1 . 1 86 86 LYS HD3 H 1 1.685 . . 2 . . 791 . A 732 LYS HD3 . 34666 1 904 . 1 . 1 86 86 LYS HE2 H 1 2.890 0.006 . 2 . . 479 . A 732 LYS HE2 . 34666 1 905 . 1 . 1 86 86 LYS HE3 H 1 2.892 0.003 . 2 . . 792 . A 732 LYS HE3 . 34666 1 906 . 1 . 1 86 86 LYS C C 13 176.194 0.022 . 1 . . 324 . A 732 LYS C . 34666 1 907 . 1 . 1 86 86 LYS CA C 13 55.509 0.085 . 1 . . 322 . A 732 LYS CA . 34666 1 908 . 1 . 1 86 86 LYS CB C 13 33.553 0.05 . 1 . . 323 . A 732 LYS CB . 34666 1 909 . 1 . 1 86 86 LYS CG C 13 25.059 0.095 . 1 . . 403 . A 732 LYS CG . 34666 1 910 . 1 . 1 86 86 LYS CD C 13 29.015 0.059 . 1 . . 473 . A 732 LYS CD . 34666 1 911 . 1 . 1 86 86 LYS CE C 13 41.694 0.08 . 1 . . 472 . A 732 LYS CE . 34666 1 912 . 1 . 1 86 86 LYS N N 15 124.580 0.012 . 1 . . 138 . A 732 LYS N . 34666 1 913 . 1 . 1 87 87 VAL H H 1 9.116 0.007 . 1 . . 149 . A 733 VAL H . 34666 1 914 . 1 . 1 87 87 VAL HA H 1 4.531 0.007 . 1 . . 475 . A 733 VAL HA . 34666 1 915 . 1 . 1 87 87 VAL HB H 1 1.912 0.005 . 1 . . 474 . A 733 VAL HB . 34666 1 916 . 1 . 1 87 87 VAL HG11 H 1 0.780 0.003 . 2 . . 794 . A 733 VAL HG11 . 34666 1 917 . 1 . 1 87 87 VAL HG12 H 1 0.780 0.003 . 2 . . 794 . A 733 VAL HG12 . 34666 1 918 . 1 . 1 87 87 VAL HG13 H 1 0.780 0.003 . 2 . . 794 . A 733 VAL HG13 . 34666 1 919 . 1 . 1 87 87 VAL HG21 H 1 0.806 0.001 . 2 . . 795 . A 733 VAL HG21 . 34666 1 920 . 1 . 1 87 87 VAL HG22 H 1 0.806 0.001 . 2 . . 795 . A 733 VAL HG22 . 34666 1 921 . 1 . 1 87 87 VAL HG23 H 1 0.806 0.001 . 2 . . 795 . A 733 VAL HG23 . 34666 1 922 . 1 . 1 87 87 VAL C C 13 173.550 0.012 . 1 . . 339 . A 733 VAL C . 34666 1 923 . 1 . 1 87 87 VAL CA C 13 60.559 0.043 . 1 . . 381 . A 733 VAL CA . 34666 1 924 . 1 . 1 87 87 VAL CB C 13 35.328 0.055 . 1 . . 338 . A 733 VAL CB . 34666 1 925 . 1 . 1 87 87 VAL CG1 C 13 20.991 0.036 . 2 . . 864 . A 733 VAL CG1 . 34666 1 926 . 1 . 1 87 87 VAL CG2 C 13 21.956 0.069 . 2 . . 793 . A 733 VAL CG2 . 34666 1 927 . 1 . 1 87 87 VAL N N 15 123.439 0.028 . 1 . . 150 . A 733 VAL N . 34666 1 928 . 1 . 1 88 88 ILE H H 1 8.461 0.009 . 1 . . 17 . A 734 ILE H . 34666 1 929 . 1 . 1 88 88 ILE HA H 1 4.674 0.003 . 1 . . 476 . A 734 ILE HA . 34666 1 930 . 1 . 1 88 88 ILE HB H 1 1.780 0.005 . 1 . . 477 . A 734 ILE HB . 34666 1 931 . 1 . 1 88 88 ILE HG12 H 1 1.602 0.005 . 2 . . 643 . A 734 ILE HG12 . 34666 1 932 . 1 . 1 88 88 ILE HG13 H 1 1.123 0.003 . 2 . . 644 . A 734 ILE HG13 . 34666 1 933 . 1 . 1 88 88 ILE HG21 H 1 0.838 0.002 . 1 . . 645 . A 734 ILE HG21 . 34666 1 934 . 1 . 1 88 88 ILE HG22 H 1 0.838 0.002 . 1 . . 645 . A 734 ILE HG22 . 34666 1 935 . 1 . 1 88 88 ILE HG23 H 1 0.838 0.002 . 1 . . 645 . A 734 ILE HG23 . 34666 1 936 . 1 . 1 88 88 ILE HD11 H 1 0.918 0.005 . 1 . . 646 . A 734 ILE HD11 . 34666 1 937 . 1 . 1 88 88 ILE HD12 H 1 0.918 0.005 . 1 . . 646 . A 734 ILE HD12 . 34666 1 938 . 1 . 1 88 88 ILE HD13 H 1 0.918 0.005 . 1 . . 646 . A 734 ILE HD13 . 34666 1 939 . 1 . 1 88 88 ILE C C 13 174.921 0.018 . 1 . . 384 . A 734 ILE C . 34666 1 940 . 1 . 1 88 88 ILE CA C 13 60.796 0.042 . 1 . . 382 . A 734 ILE CA . 34666 1 941 . 1 . 1 88 88 ILE CB C 13 39.878 0.107 . 1 . . 383 . A 734 ILE CB . 34666 1 942 . 1 . 1 88 88 ILE CG1 C 13 28.423 0.073 . 1 . . 400 . A 734 ILE CG1 . 34666 1 943 . 1 . 1 88 88 ILE CG2 C 13 17.606 0.018 . 1 . . 401 . A 734 ILE CG2 . 34666 1 944 . 1 . 1 88 88 ILE CD1 C 13 13.741 0.029 . 1 . . 402 . A 734 ILE CD1 . 34666 1 945 . 1 . 1 88 88 ILE N N 15 125.311 0.033 . 1 . . 18 . A 734 ILE N . 34666 1 946 . 1 . 1 89 89 VAL H H 1 9.081 0.009 . 1 . . 113 . A 735 VAL H . 34666 1 947 . 1 . 1 89 89 VAL HA H 1 4.169 0.006 . 1 . . 420 . A 735 VAL HA . 34666 1 948 . 1 . 1 89 89 VAL HB H 1 2.449 0.006 . 1 . . 421 . A 735 VAL HB . 34666 1 949 . 1 . 1 89 89 VAL HG11 H 1 0.851 0.007 . 2 . . 657 . A 735 VAL HG11 . 34666 1 950 . 1 . 1 89 89 VAL HG12 H 1 0.851 0.007 . 2 . . 657 . A 735 VAL HG12 . 34666 1 951 . 1 . 1 89 89 VAL HG13 H 1 0.851 0.007 . 2 . . 657 . A 735 VAL HG13 . 34666 1 952 . 1 . 1 89 89 VAL HG21 H 1 0.912 0.004 . 2 . . 658 . A 735 VAL HG21 . 34666 1 953 . 1 . 1 89 89 VAL HG22 H 1 0.912 0.004 . 2 . . 658 . A 735 VAL HG22 . 34666 1 954 . 1 . 1 89 89 VAL HG23 H 1 0.912 0.004 . 2 . . 658 . A 735 VAL HG23 . 34666 1 955 . 1 . 1 89 89 VAL C C 13 174.874 0.027 . 1 . . 377 . A 735 VAL C . 34666 1 956 . 1 . 1 89 89 VAL CA C 13 62.437 0.091 . 1 . . 290 . A 735 VAL CA . 34666 1 957 . 1 . 1 89 89 VAL CB C 13 32.736 0.022 . 1 . . 282 . A 735 VAL CB . 34666 1 958 . 1 . 1 89 89 VAL CG1 C 13 21.446 0.006 . 2 . . 866 . A 735 VAL CG1 . 34666 1 959 . 1 . 1 89 89 VAL CG2 C 13 21.876 0.027 . 2 . . 865 . A 735 VAL CG2 . 34666 1 960 . 1 . 1 89 89 VAL N N 15 129.178 0.023 . 1 . . 114 . A 735 VAL N . 34666 1 961 . 1 . 1 90 90 LYS H H 1 8.039 0.008 . 1 . . 11 . A 736 LYS H . 34666 1 962 . 1 . 1 90 90 LYS HA H 1 4.274 0.006 . 1 . . 647 . A 736 LYS HA . 34666 1 963 . 1 . 1 90 90 LYS HB2 H 1 1.744 0.004 . 2 . . 651 . A 736 LYS HB2 . 34666 1 964 . 1 . 1 90 90 LYS HB3 H 1 1.743 0.005 . 2 . . 656 . A 736 LYS HB3 . 34666 1 965 . 1 . 1 90 90 LYS HG2 H 1 1.368 0.013 . 2 . . 654 . A 736 LYS HG2 . 34666 1 966 . 1 . 1 90 90 LYS HG3 H 1 1.339 0.007 . 2 . . 655 . A 736 LYS HG3 . 34666 1 967 . 1 . 1 90 90 LYS HD2 H 1 1.654 0.009 . 2 . . 653 . A 736 LYS HD2 . 34666 1 968 . 1 . 1 90 90 LYS HD3 H 1 1.654 0.011 . 2 . . 790 . A 736 LYS HD3 . 34666 1 969 . 1 . 1 90 90 LYS HE2 H 1 2.986 0.006 . 2 . . 652 . A 736 LYS HE2 . 34666 1 970 . 1 . 1 90 90 LYS HE3 H 1 2.986 0.01 . 2 . . 841 . A 736 LYS HE3 . 34666 1 971 . 1 . 1 90 90 LYS C C 13 170.437 . . 1 . . 363 . A 736 LYS C . 34666 1 972 . 1 . 1 90 90 LYS CA C 13 57.255 0.078 . 1 . . 172 . A 736 LYS CA . 34666 1 973 . 1 . 1 90 90 LYS CB C 13 34.412 0.049 . 1 . . 171 . A 736 LYS CB . 34666 1 974 . 1 . 1 90 90 LYS CG C 13 24.506 0.096 . 1 . . 649 . A 736 LYS CG . 34666 1 975 . 1 . 1 90 90 LYS CD C 13 29.127 0.076 . 1 . . 650 . A 736 LYS CD . 34666 1 976 . 1 . 1 90 90 LYS CE C 13 41.943 0.064 . 1 . . 648 . A 736 LYS CE . 34666 1 977 . 1 . 1 90 90 LYS N N 15 132.674 0.021 . 1 . . 12 . A 736 LYS N . 34666 1 stop_ save_