data_51536 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51536 _Entry.Title ; 1H and 13C chemical shifts for retroenantio crotalicidin in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-28 _Entry.Accession_date 2022-07-28 _Entry.Last_release_date 2022-07-28 _Entry.Original_release_date 2022-07-28 _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 _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 'Retroenantio analogue of crotalicidin; All aminoacids are D' _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 'M. Angeles' Jimenez . . . 0000-0001-6835-5850 51536 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51536 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 51536 '1H chemical shifts' 522 51536 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 . . 2022-10-19 . original BMRB . 51536 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25363 Crotalicidin 51536 BMRB 25366 'crotalicidin Nt' 51536 BMRB 25370 'Crotalicidin Ct' 51536 BMRB 51537 'Ctn[15-34] retroenantio' 51536 PDB 2MWT 'BMRB Entry Tracking System' 51536 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51536 _Citation.ID 1 _Citation.Name 'reference citation' _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 26465972 _Citation.DOI 10.1021/acs.jmedchem.5b01142 _Citation.Full_citation . _Citation.Title ; Structural Dissection of Crotalicidin, a Rattlesnake Venom Cathelicidin, Retrieves a Fragment with Antimicrobial and Antitumor Activity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 58 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8553 _Citation.Page_last 8563 _Citation.Year 2015 _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 'Claudio Borges' Falcao C. B. . . 51536 1 2 Clara Perez-Peinado C. . . . 51536 1 3 Beatriz 'de la Torre' B. G. . . 51536 1 4 Xavier Mayol X. . . . 51536 1 5 Hector Zamora-Carreras H. . . . 51536 1 6 'M Angeles' Jimenez M. A. . . 51536 1 7 Gandhi Radis-Baptista G. . . . 51536 1 8 David Andreu D. . . . 51536 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 51536 _Citation.ID 2 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36140211 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Examining Topoisomers of a Snake-Venom-Derived Peptide for Improved Antimicrobial and Antitumoral Properties ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomedicines _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2110 _Citation.Page_last 2110 _Citation.Year 2022 _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 Adam Carrera . . . . 51536 2 2 Sira Defaus . . . . 51536 2 3 Clara Perez-Peinado . . . . 51536 2 4 Daniel Sandin . . . . 51536 2 5 Marc Torrent . . . . 51536 2 6 'M. Angeles' Jimenez . . . . 51536 2 7 David Andreu . . . . 51536 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptides; snake venom; crotalicidin; retroenantio peptides; topoisomer peptides; antitumoral peptides' 51536 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51536 _Assembly.ID 1 _Assembly.Name 'Ctn retroenantio' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Ctn retroenantio' 1 $entity_1 . . yes native no no . . . 51536 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51536 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FPITVGIVMPKKFIKKLRKK VSKKVKKFFKKFRKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The C-terminal X corresponds to the C-terminal amide group' _Entity.Polymer_author_seq_details 'All aminoacids are D' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4151.41 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details none _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 . PHE . 51536 1 2 . PRO . 51536 1 3 . ILE . 51536 1 4 . THR . 51536 1 5 . VAL . 51536 1 6 . GLY . 51536 1 7 . ILE . 51536 1 8 . VAL . 51536 1 9 . MET . 51536 1 10 . PRO . 51536 1 11 . LYS . 51536 1 12 . LYS . 51536 1 13 . PHE . 51536 1 14 . ILE . 51536 1 15 . LYS . 51536 1 16 . LYS . 51536 1 17 . LEU . 51536 1 18 . ARG . 51536 1 19 . LYS . 51536 1 20 . LYS . 51536 1 21 . VAL . 51536 1 22 . SER . 51536 1 23 . LYS . 51536 1 24 . LYS . 51536 1 25 . VAL . 51536 1 26 . LYS . 51536 1 27 . LYS . 51536 1 28 . PHE . 51536 1 29 . PHE . 51536 1 30 . LYS . 51536 1 31 . LYS . 51536 1 32 . PHE . 51536 1 33 . ARG . 51536 1 34 . LYS . 51536 1 35 . NH2 . 51536 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 . PHE 1 1 51536 1 . PRO 2 2 51536 1 . ILE 3 3 51536 1 . THR 4 4 51536 1 . VAL 5 5 51536 1 . GLY 6 6 51536 1 . ILE 7 7 51536 1 . VAL 8 8 51536 1 . MET 9 9 51536 1 . PRO 10 10 51536 1 . LYS 11 11 51536 1 . LYS 12 12 51536 1 . PHE 13 13 51536 1 . ILE 14 14 51536 1 . LYS 15 15 51536 1 . LYS 16 16 51536 1 . LEU 17 17 51536 1 . ARG 18 18 51536 1 . LYS 19 19 51536 1 . LYS 20 20 51536 1 . VAL 21 21 51536 1 . SER 22 22 51536 1 . LYS 23 23 51536 1 . LYS 24 24 51536 1 . VAL 25 25 51536 1 . LYS 26 26 51536 1 . LYS 27 27 51536 1 . PHE 28 28 51536 1 . PHE 29 29 51536 1 . LYS 30 30 51536 1 . LYS 31 31 51536 1 . PHE 32 32 51536 1 . ARG 33 33 51536 1 . LYS 34 34 51536 1 . NH2 35 35 51536 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51536 _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 . 8731 organism . 'Crotalos durissus' 'tropical rattlesnake' . . Eukaryota Metazoa Crotalos durissus . . . . . . . . . . . . . 51536 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51536 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 51536 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 51536 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 51536 NH2 N SMILES ACDLabs 10.04 51536 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51536 NH2 [NH2] SMILES CACTVS 3.341 51536 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51536 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51536 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51536 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 51536 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 51536 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51536 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51536 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 51536 NH2 2 . SING N HN2 N N 2 . 51536 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51536 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Ctn retroenantio' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51536 1 2 DPC '[U-98% 2H]' . . . . . . 30 . . mM . . . . 51536 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51536 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 51536 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . '% v/v' . . . . 51536 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 51536 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 51536 1 pH 3.0 . pH 51536 1 pressure 1 . atm 51536 1 temperature 298 . K 51536 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51536 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'sample conditions 2' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 51536 2 pH 3.0 . pH 51536 2 pressure 1 . atm 51536 2 temperature 308 . K 51536 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51536 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51536 1 'data analysis' . 51536 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51536 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51536 2 processing . 51536 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51536 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51536 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51536 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51536 4 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 51536 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer 1' _NMR_spectrometer.Details 'equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51536 _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 DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 6 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51536 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 51536 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51536 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51536 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 51536 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts at 298K' _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 DQF-COSY' . . . 51536 1 2 '2D 1H-1H TOCSY' . . . 51536 1 3 '2D 1H-1H NOESY' . . . 51536 1 4 '2D 1H-13C HSQC aliphatic' . . . 51536 1 5 '2D 1H-13C HSQC aromatic' . . . 51536 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 1 $software_1 . . 51536 1 2 $software_2 . . 51536 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PHE HA H 1 4.505 0.001 . 1 . . . . . 1 PHE HA . 51536 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.241 0.004 . 2 . . . . . 1 PHE HB2 . 51536 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.352 0.006 . 2 . . . . . 1 PHE HB3 . 51536 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.538 0.002 . 1 . . . . . 1 PHE HD1 . 51536 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.538 0.002 . 1 . . . . . 1 PHE HD2 . 51536 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.331 0.003 . 1 . . . . . 1 PHE HE1 . 51536 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.331 0.003 . 1 . . . . . 1 PHE HE2 . 51536 1 8 . 1 . 1 1 1 PHE HZ H 1 7.236 0.002 . 1 . . . . . 1 PHE HZ . 51536 1 9 . 1 . 1 1 1 PHE CA C 13 56.082 0.000 . 1 . . . . . 1 PHE CA . 51536 1 10 . 1 . 1 1 1 PHE CB C 13 39.533 0.025 . 1 . . . . . 1 PHE CB . 51536 1 11 . 1 . 1 1 1 PHE CD1 C 13 132.745 0.000 . 1 . . . . . 1 PHE CD1 . 51536 1 12 . 1 . 1 1 1 PHE CD2 C 13 132.745 0.000 . 1 . . . . . 1 PHE CD2 . 51536 1 13 . 1 . 1 1 1 PHE CE1 C 13 131.571 0.000 . 1 . . . . . 1 PHE CE1 . 51536 1 14 . 1 . 1 1 1 PHE CE2 C 13 131.571 0.000 . 1 . . . . . 1 PHE CE2 . 51536 1 15 . 1 . 1 1 1 PHE CZ C 13 130.001 0.000 . 1 . . . . . 1 PHE CZ . 51536 1 16 . 1 . 1 2 2 PRO HA H 1 4.522 0.001 . 1 . . . . . 2 PRO HA . 51536 1 17 . 1 . 1 2 2 PRO HB2 H 1 1.841 0.005 . 2 . . . . . 2 PRO HB2 . 51536 1 18 . 1 . 1 2 2 PRO HB3 H 1 2.271 0.003 . 2 . . . . . 2 PRO HB3 . 51536 1 19 . 1 . 1 2 2 PRO HG2 H 1 1.653 0.004 . 2 . . . . . 2 PRO HG2 . 51536 1 20 . 1 . 1 2 2 PRO HG3 H 1 1.889 0.004 . 2 . . . . . 2 PRO HG3 . 51536 1 21 . 1 . 1 2 2 PRO HD2 H 1 2.533 0.002 . 2 . . . . . 2 PRO HD2 . 51536 1 22 . 1 . 1 2 2 PRO HD3 H 1 3.560 0.003 . 2 . . . . . 2 PRO HD3 . 51536 1 23 . 1 . 1 2 2 PRO CA C 13 64.075 0.000 . 1 . . . . . 2 PRO CA . 51536 1 24 . 1 . 1 2 2 PRO CB C 13 31.996 0.002 . 1 . . . . . 2 PRO CB . 51536 1 25 . 1 . 1 2 2 PRO CG C 13 27.463 0.003 . 1 . . . . . 2 PRO CG . 51536 1 26 . 1 . 1 2 2 PRO CD C 13 50.402 0.003 . 1 . . . . . 2 PRO CD . 51536 1 27 . 1 . 1 3 3 ILE H H 1 7.577 0.002 . 1 . . . . . 3 ILE H . 51536 1 28 . 1 . 1 3 3 ILE HA H 1 4.415 0.001 . 1 . . . . . 3 ILE HA . 51536 1 29 . 1 . 1 3 3 ILE HB H 1 1.933 0.002 . 1 . . . . . 3 ILE HB . 51536 1 30 . 1 . 1 3 3 ILE HG12 H 1 1.175 0.000 . 2 . . . . . 3 ILE HG12 . 51536 1 31 . 1 . 1 3 3 ILE HG13 H 1 1.526 0.003 . 2 . . . . . 3 ILE HG13 . 51536 1 32 . 1 . 1 3 3 ILE HG21 H 1 0.962 0.007 . 1 . . . . . 3 ILE QG2 . 51536 1 33 . 1 . 1 3 3 ILE HG22 H 1 0.962 0.007 . 1 . . . . . 3 ILE QG2 . 51536 1 34 . 1 . 1 3 3 ILE HG23 H 1 0.962 0.007 . 1 . . . . . 3 ILE QG2 . 51536 1 35 . 1 . 1 3 3 ILE HD11 H 1 0.913 0.001 . 1 . . . . . 3 ILE QD1 . 51536 1 36 . 1 . 1 3 3 ILE HD12 H 1 0.913 0.001 . 1 . . . . . 3 ILE QD1 . 51536 1 37 . 1 . 1 3 3 ILE HD13 H 1 0.913 0.001 . 1 . . . . . 3 ILE QD1 . 51536 1 38 . 1 . 1 3 3 ILE CA C 13 60.567 0.000 . 1 . . . . . 3 ILE CA . 51536 1 39 . 1 . 1 3 3 ILE CB C 13 39.972 0.000 . 1 . . . . . 3 ILE CB . 51536 1 40 . 1 . 1 3 3 ILE CG1 C 13 27.474 0.009 . 1 . . . . . 3 ILE CG1 . 51536 1 41 . 1 . 1 3 3 ILE CG2 C 13 17.906 0.000 . 1 . . . . . 3 ILE CG2 . 51536 1 42 . 1 . 1 3 3 ILE CD1 C 13 13.560 0.000 . 1 . . . . . 3 ILE CD1 . 51536 1 43 . 1 . 1 4 4 THR H H 1 8.207 0.002 . 1 . . . . . 4 THR H . 51536 1 44 . 1 . 1 4 4 THR HA H 1 4.467 0.002 . 1 . . . . . 4 THR HA . 51536 1 45 . 1 . 1 4 4 THR HB H 1 4.244 0.001 . 1 . . . . . 4 THR HB . 51536 1 46 . 1 . 1 4 4 THR HG21 H 1 1.209 0.002 . 1 . . . . . 4 THR QG2 . 51536 1 47 . 1 . 1 4 4 THR HG22 H 1 1.209 0.002 . 1 . . . . . 4 THR QG2 . 51536 1 48 . 1 . 1 4 4 THR HG23 H 1 1.209 0.002 . 1 . . . . . 4 THR QG2 . 51536 1 49 . 1 . 1 4 4 THR CA C 13 61.684 0.000 . 1 . . . . . 4 THR CA . 51536 1 50 . 1 . 1 4 4 THR CB C 13 69.792 0.000 . 1 . . . . . 4 THR CB . 51536 1 51 . 1 . 1 4 4 THR CG2 C 13 21.652 0.000 . 1 . . . . . 4 THR CG2 . 51536 1 52 . 1 . 1 5 5 VAL H H 1 8.131 0.004 . 1 . . . . . 5 VAL H . 51536 1 53 . 1 . 1 5 5 VAL HA H 1 4.147 0.001 . 1 . . . . . 5 VAL HA . 51536 1 54 . 1 . 1 5 5 VAL HB H 1 2.152 0.002 . 1 . . . . . 5 VAL HB . 51536 1 55 . 1 . 1 5 5 VAL HG11 H 1 0.972 0.000 . 2 . . . . . 5 VAL QG1 . 51536 1 56 . 1 . 1 5 5 VAL HG12 H 1 0.972 0.000 . 2 . . . . . 5 VAL QG1 . 51536 1 57 . 1 . 1 5 5 VAL HG13 H 1 0.972 0.000 . 2 . . . . . 5 VAL QG1 . 51536 1 58 . 1 . 1 5 5 VAL HG21 H 1 0.972 0.004 . 2 . . . . . 5 VAL QG2 . 51536 1 59 . 1 . 1 5 5 VAL HG22 H 1 0.972 0.004 . 2 . . . . . 5 VAL QG2 . 51536 1 60 . 1 . 1 5 5 VAL HG23 H 1 0.972 0.004 . 2 . . . . . 5 VAL QG2 . 51536 1 61 . 1 . 1 5 5 VAL CA C 13 62.711 0.000 . 1 . . . . . 5 VAL CA . 51536 1 62 . 1 . 1 5 5 VAL CB C 13 32.911 0.000 . 1 . . . . . 5 VAL CB . 51536 1 63 . 1 . 1 5 5 VAL CG1 C 13 20.966 0.000 . 1 . . . . . 5 VAL CG1 . 51536 1 64 . 1 . 1 5 5 VAL CG2 C 13 21.649 0.000 . 1 . . . . . 5 VAL CG2 . 51536 1 65 . 1 . 1 6 6 GLY H H 1 8.576 0.003 . 1 . . . . . 6 GLY H . 51536 1 66 . 1 . 1 6 6 GLY HA2 H 1 3.856 0.002 . 2 . . . . . 6 GLY HA2 . 51536 1 67 . 1 . 1 6 6 GLY HA3 H 1 4.013 0.005 . 2 . . . . . 6 GLY HA3 . 51536 1 68 . 1 . 1 6 6 GLY CA C 13 45.761 0.001 . 1 . . . . . 6 GLY CA . 51536 1 69 . 1 . 1 7 7 ILE H H 1 7.623 0.002 . 1 . . . . . 7 ILE H . 51536 1 70 . 1 . 1 7 7 ILE HA H 1 4.212 0.006 . 1 . . . . . 7 ILE HA . 51536 1 71 . 1 . 1 7 7 ILE HB H 1 1.859 0.004 . 1 . . . . . 7 ILE HB . 51536 1 72 . 1 . 1 7 7 ILE HG12 H 1 1.158 0.005 . 2 . . . . . 7 ILE HG12 . 51536 1 73 . 1 . 1 7 7 ILE HG13 H 1 1.489 0.000 . 2 . . . . . 7 ILE HG13 . 51536 1 74 . 1 . 1 7 7 ILE HG21 H 1 0.888 0.002 . 1 . . . . . 7 ILE QG2 . 51536 1 75 . 1 . 1 7 7 ILE HG22 H 1 0.888 0.002 . 1 . . . . . 7 ILE QG2 . 51536 1 76 . 1 . 1 7 7 ILE HG23 H 1 0.888 0.002 . 1 . . . . . 7 ILE QG2 . 51536 1 77 . 1 . 1 7 7 ILE HD11 H 1 0.860 0.003 . 1 . . . . . 7 ILE QD1 . 51536 1 78 . 1 . 1 7 7 ILE HD12 H 1 0.860 0.003 . 1 . . . . . 7 ILE QD1 . 51536 1 79 . 1 . 1 7 7 ILE HD13 H 1 0.860 0.003 . 1 . . . . . 7 ILE QD1 . 51536 1 80 . 1 . 1 7 7 ILE CA C 13 61.052 0.000 . 1 . . . . . 7 ILE CA . 51536 1 81 . 1 . 1 7 7 ILE CB C 13 39.379 0.000 . 1 . . . . . 7 ILE CB . 51536 1 82 . 1 . 1 7 7 ILE CG1 C 13 27.479 0.004 . 1 . . . . . 7 ILE CG1 . 51536 1 83 . 1 . 1 7 7 ILE CG2 C 13 17.846 0.000 . 1 . . . . . 7 ILE CG2 . 51536 1 84 . 1 . 1 7 7 ILE CD1 C 13 13.609 0.000 . 1 . . . . . 7 ILE CD1 . 51536 1 85 . 1 . 1 8 8 VAL H H 1 7.973 0.005 . 1 . . . . . 8 VAL H . 51536 1 86 . 1 . 1 8 8 VAL HA H 1 4.143 0.002 . 1 . . . . . 8 VAL HA . 51536 1 87 . 1 . 1 8 8 VAL HB H 1 2.078 0.001 . 1 . . . . . 8 VAL HB . 51536 1 88 . 1 . 1 8 8 VAL HG11 H 1 0.927 0.001 . 2 . . . . . 8 VAL QG1 . 51536 1 89 . 1 . 1 8 8 VAL HG12 H 1 0.927 0.001 . 2 . . . . . 8 VAL QG1 . 51536 1 90 . 1 . 1 8 8 VAL HG13 H 1 0.927 0.001 . 2 . . . . . 8 VAL QG1 . 51536 1 91 . 1 . 1 8 8 VAL HG21 H 1 0.941 0.004 . 2 . . . . . 8 VAL QG2 . 51536 1 92 . 1 . 1 8 8 VAL HG22 H 1 0.941 0.004 . 2 . . . . . 8 VAL QG2 . 51536 1 93 . 1 . 1 8 8 VAL HG23 H 1 0.941 0.004 . 2 . . . . . 8 VAL QG2 . 51536 1 94 . 1 . 1 8 8 VAL CA C 13 62.172 0.000 . 1 . . . . . 8 VAL CA . 51536 1 95 . 1 . 1 8 8 VAL CB C 13 32.962 0.000 . 1 . . . . . 8 VAL CB . 51536 1 96 . 1 . 1 8 8 VAL CG1 C 13 21.428 0.000 . 1 . . . . . 8 VAL CG1 . 51536 1 97 . 1 . 1 8 8 VAL CG2 C 13 20.883 0.000 . 1 . . . . . 8 VAL CG2 . 51536 1 98 . 1 . 1 9 9 MET H H 1 8.611 0.004 . 1 . . . . . 9 MET H . 51536 1 99 . 1 . 1 9 9 MET HA H 1 4.689 0.001 . 1 . . . . . 9 MET HA . 51536 1 100 . 1 . 1 9 9 MET HB2 H 1 1.983 0.004 . 2 . . . . . 9 MET HB2 . 51536 1 101 . 1 . 1 9 9 MET HB3 H 1 2.099 0.005 . 2 . . . . . 9 MET HB3 . 51536 1 102 . 1 . 1 9 9 MET HG2 H 1 2.559 0.002 . 2 . . . . . 9 MET HG2 . 51536 1 103 . 1 . 1 9 9 MET HG3 H 1 2.559 0.002 . 2 . . . . . 9 MET HG3 . 51536 1 104 . 1 . 1 9 9 MET HE1 H 1 2.041 0.000 . 1 . . . . . 9 MET HE# . 51536 1 105 . 1 . 1 9 9 MET HE2 H 1 2.041 0.000 . 1 . . . . . 9 MET HE# . 51536 1 106 . 1 . 1 9 9 MET HE3 H 1 2.041 0.000 . 1 . . . . . 9 MET HE# . 51536 1 107 . 1 . 1 9 9 MET CB C 13 32.732 0.011 . 1 . . . . . 9 MET CB . 51536 1 108 . 1 . 1 9 9 MET CG C 13 32.619 0.000 . 1 . . . . . 9 MET CG . 51536 1 109 . 1 . 1 9 9 MET CE C 13 17.585 0.000 . 1 . . . . . 9 MET CE . 51536 1 110 . 1 . 1 10 10 PRO HA H 1 4.615 0.002 . 1 . . . . . 10 PRO HA . 51536 1 111 . 1 . 1 10 10 PRO HB2 H 1 2.147 0.005 . 2 . . . . . 10 PRO HB2 . 51536 1 112 . 1 . 1 10 10 PRO HB3 H 1 2.285 0.004 . 2 . . . . . 10 PRO HB3 . 51536 1 113 . 1 . 1 10 10 PRO HG2 H 1 2.022 0.005 . 2 . . . . . 10 PRO HG2 . 51536 1 114 . 1 . 1 10 10 PRO HG3 H 1 2.149 0.003 . 2 . . . . . 10 PRO HG3 . 51536 1 115 . 1 . 1 10 10 PRO HD2 H 1 3.637 0.002 . 2 . . . . . 10 PRO HD2 . 51536 1 116 . 1 . 1 10 10 PRO HD3 H 1 3.947 0.004 . 2 . . . . . 10 PRO HD3 . 51536 1 117 . 1 . 1 10 10 PRO CB C 13 31.235 0.039 . 1 . . . . . 10 PRO CB . 51536 1 118 . 1 . 1 10 10 PRO CG C 13 27.885 0.016 . 1 . . . . . 10 PRO CG . 51536 1 119 . 1 . 1 10 10 PRO CD C 13 50.644 0.002 . 1 . . . . . 10 PRO CD . 51536 1 120 . 1 . 1 11 11 LYS H H 1 8.484 0.003 . 1 . . . . . 11 LYS H . 51536 1 121 . 1 . 1 11 11 LYS HA H 1 3.956 0.006 . 1 . . . . . 11 LYS HA . 51536 1 122 . 1 . 1 11 11 LYS HB2 H 1 1.896 0.000 . 2 . . . . . 11 LYS HB2 . 51536 1 123 . 1 . 1 11 11 LYS HB3 H 1 1.896 0.000 . 2 . . . . . 11 LYS HB3 . 51536 1 124 . 1 . 1 11 11 LYS HE2 H 1 3.026 0.000 . 2 . . . . . 11 LYS HE2 . 51536 1 125 . 1 . 1 11 11 LYS HE3 H 1 3.026 0.000 . 2 . . . . . 11 LYS HE3 . 51536 1 126 . 1 . 1 11 11 LYS CA C 13 60.077 0.000 . 1 . . . . . 11 LYS CA . 51536 1 127 . 1 . 1 12 12 LYS H H 1 8.568 0.003 . 1 . . . . . 12 LYS H . 51536 1 128 . 1 . 1 12 12 LYS HA H 1 4.046 0.001 . 1 . . . . . 12 LYS HA . 51536 1 129 . 1 . 1 12 12 LYS HB2 H 1 1.879 0.000 . 2 . . . . . 12 LYS HB2 . 51536 1 130 . 1 . 1 12 12 LYS HB3 H 1 1.921 0.000 . 2 . . . . . 12 LYS HB3 . 51536 1 131 . 1 . 1 12 12 LYS HG2 H 1 1.476 0.000 . 2 . . . . . 12 LYS HG2 . 51536 1 132 . 1 . 1 12 12 LYS HG3 H 1 1.476 0.000 . 2 . . . . . 12 LYS HG3 . 51536 1 133 . 1 . 1 12 12 LYS CA C 13 59.399 0.000 . 1 . . . . . 12 LYS CA . 51536 1 134 . 1 . 1 13 13 PHE H H 1 7.877 0.003 . 1 . . . . . 13 PHE H . 51536 1 135 . 1 . 1 13 13 PHE HA H 1 4.326 0.004 . 1 . . . . . 13 PHE HA . 51536 1 136 . 1 . 1 13 13 PHE HB2 H 1 3.162 0.004 . 2 . . . . . 13 PHE HB2 . 51536 1 137 . 1 . 1 13 13 PHE HB3 H 1 3.336 0.004 . 2 . . . . . 13 PHE HB3 . 51536 1 138 . 1 . 1 13 13 PHE HD1 H 1 7.228 0.002 . 1 . . . . . 13 PHE HD1 . 51536 1 139 . 1 . 1 13 13 PHE HD2 H 1 7.228 0.002 . 1 . . . . . 13 PHE HD2 . 51536 1 140 . 1 . 1 13 13 PHE HE1 H 1 7.303 0.006 . 1 . . . . . 13 PHE HE1 . 51536 1 141 . 1 . 1 13 13 PHE HE2 H 1 7.303 0.006 . 1 . . . . . 13 PHE HE2 . 51536 1 142 . 1 . 1 13 13 PHE HZ H 1 7.216 0.000 . 1 . . . . . 13 PHE HZ . 51536 1 143 . 1 . 1 13 13 PHE CA C 13 60.938 0.000 . 1 . . . . . 13 PHE CA . 51536 1 144 . 1 . 1 13 13 PHE CB C 13 39.613 0.018 . 1 . . . . . 13 PHE CB . 51536 1 145 . 1 . 1 13 13 PHE CD1 C 13 131.756 0.000 . 1 . . . . . 13 PHE CD1 . 51536 1 146 . 1 . 1 13 13 PHE CD2 C 13 131.756 0.000 . 1 . . . . . 13 PHE CD2 . 51536 1 147 . 1 . 1 13 13 PHE CE1 C 13 131.240 0.000 . 1 . . . . . 13 PHE CE1 . 51536 1 148 . 1 . 1 13 13 PHE CE2 C 13 131.240 0.000 . 1 . . . . . 13 PHE CE2 . 51536 1 149 . 1 . 1 13 13 PHE CZ C 13 129.617 0.000 . 1 . . . . . 13 PHE CZ . 51536 1 150 . 1 . 1 14 14 ILE H H 1 8.121 0.003 . 1 . . . . . 14 ILE H . 51536 1 151 . 1 . 1 14 14 ILE HA H 1 3.575 0.003 . 1 . . . . . 14 ILE HA . 51536 1 152 . 1 . 1 14 14 ILE HB H 1 2.014 0.003 . 1 . . . . . 14 ILE HB . 51536 1 153 . 1 . 1 14 14 ILE HG12 H 1 1.292 0.003 . 2 . . . . . 14 ILE HG12 . 51536 1 154 . 1 . 1 14 14 ILE HG13 H 1 1.704 0.001 . 2 . . . . . 14 ILE HG13 . 51536 1 155 . 1 . 1 14 14 ILE HG21 H 1 0.956 0.002 . 1 . . . . . 14 ILE QG2 . 51536 1 156 . 1 . 1 14 14 ILE HG22 H 1 0.956 0.002 . 1 . . . . . 14 ILE QG2 . 51536 1 157 . 1 . 1 14 14 ILE HG23 H 1 0.956 0.002 . 1 . . . . . 14 ILE QG2 . 51536 1 158 . 1 . 1 14 14 ILE HD11 H 1 0.900 0.002 . 1 . . . . . 14 ILE QD1 . 51536 1 159 . 1 . 1 14 14 ILE HD12 H 1 0.900 0.002 . 1 . . . . . 14 ILE QD1 . 51536 1 160 . 1 . 1 14 14 ILE HD13 H 1 0.900 0.002 . 1 . . . . . 14 ILE QD1 . 51536 1 161 . 1 . 1 14 14 ILE CA C 13 64.479 0.000 . 1 . . . . . 14 ILE CA . 51536 1 162 . 1 . 1 14 14 ILE CB C 13 37.276 0.000 . 1 . . . . . 14 ILE CB . 51536 1 163 . 1 . 1 14 14 ILE CG1 C 13 29.124 0.000 . 1 . . . . . 14 ILE CG1 . 51536 1 164 . 1 . 1 14 14 ILE CG2 C 13 17.994 0.000 . 1 . . . . . 14 ILE CG2 . 51536 1 165 . 1 . 1 14 14 ILE CD1 C 13 12.766 0.000 . 1 . . . . . 14 ILE CD1 . 51536 1 166 . 1 . 1 15 15 LYS H H 1 8.002 0.004 . 1 . . . . . 15 LYS H . 51536 1 167 . 1 . 1 15 15 LYS HA H 1 3.936 0.003 . 1 . . . . . 15 LYS HA . 51536 1 168 . 1 . 1 15 15 LYS HB2 H 1 1.896 0.000 . 2 . . . . . 15 LYS HB2 . 51536 1 169 . 1 . 1 15 15 LYS HB3 H 1 1.896 0.000 . 2 . . . . . 15 LYS HB3 . 51536 1 170 . 1 . 1 15 15 LYS HD2 H 1 1.700 0.000 . 2 . . . . . 15 LYS HD2 . 51536 1 171 . 1 . 1 15 15 LYS HD3 H 1 1.700 0.000 . 2 . . . . . 15 LYS HD3 . 51536 1 172 . 1 . 1 15 15 LYS HE2 H 1 2.964 0.010 . 2 . . . . . 15 LYS HE2 . 51536 1 173 . 1 . 1 15 15 LYS HE3 H 1 2.964 0.010 . 2 . . . . . 15 LYS HE3 . 51536 1 174 . 1 . 1 15 15 LYS CA C 13 60.104 0.000 . 1 . . . . . 15 LYS CA . 51536 1 175 . 1 . 1 15 15 LYS CE C 13 42.047 0.000 . 1 . . . . . 15 LYS CE . 51536 1 176 . 1 . 1 16 16 LYS H H 1 7.605 0.002 . 1 . . . . . 16 LYS H . 51536 1 177 . 1 . 1 16 16 LYS HA H 1 4.049 0.008 . 1 . . . . . 16 LYS HA . 51536 1 178 . 1 . 1 16 16 LYS HB3 H 1 1.859 0.004 . 2 . . . . . 16 LYS HB3 . 51536 1 179 . 1 . 1 16 16 LYS CA C 13 59.405 0.000 . 1 . . . . . 16 LYS CA . 51536 1 180 . 1 . 1 17 17 LEU H H 1 8.144 0.004 . 1 . . . . . 17 LEU H . 51536 1 181 . 1 . 1 17 17 LEU HA H 1 3.941 0.003 . 1 . . . . . 17 LEU HA . 51536 1 182 . 1 . 1 17 17 LEU HB2 H 1 1.470 0.000 . 2 . . . . . 17 LEU HB2 . 51536 1 183 . 1 . 1 17 17 LEU HB3 H 1 1.585 0.002 . 2 . . . . . 17 LEU HB3 . 51536 1 184 . 1 . 1 17 17 LEU HG H 1 1.533 0.000 . 1 . . . . . 17 LEU HG . 51536 1 185 . 1 . 1 17 17 LEU HD11 H 1 0.795 0.000 . 2 . . . . . 17 LEU QD1 . 51536 1 186 . 1 . 1 17 17 LEU HD12 H 1 0.795 0.000 . 2 . . . . . 17 LEU QD1 . 51536 1 187 . 1 . 1 17 17 LEU HD13 H 1 0.795 0.000 . 2 . . . . . 17 LEU QD1 . 51536 1 188 . 1 . 1 17 17 LEU HD21 H 1 0.806 0.003 . 2 . . . . . 17 LEU QD2 . 51536 1 189 . 1 . 1 17 17 LEU HD22 H 1 0.806 0.003 . 2 . . . . . 17 LEU QD2 . 51536 1 190 . 1 . 1 17 17 LEU HD23 H 1 0.806 0.003 . 2 . . . . . 17 LEU QD2 . 51536 1 191 . 1 . 1 17 17 LEU CA C 13 57.758 0.000 . 1 . . . . . 17 LEU CA . 51536 1 192 . 1 . 1 17 17 LEU CB C 13 41.968 0.004 . 1 . . . . . 17 LEU CB . 51536 1 193 . 1 . 1 17 17 LEU CG C 13 26.871 0.000 . 1 . . . . . 17 LEU CG . 51536 1 194 . 1 . 1 17 17 LEU CD1 C 13 24.803 0.000 . 1 . . . . . 17 LEU CD1 . 51536 1 195 . 1 . 1 17 17 LEU CD2 C 13 24.732 0.000 . 1 . . . . . 17 LEU CD2 . 51536 1 196 . 1 . 1 18 18 ARG H H 1 8.537 0.002 . 1 . . . . . 18 ARG H . 51536 1 197 . 1 . 1 18 18 ARG HA H 1 3.782 0.001 . 1 . . . . . 18 ARG HA . 51536 1 198 . 1 . 1 18 18 ARG HB2 H 1 1.881 0.002 . 2 . . . . . 18 ARG HB2 . 51536 1 199 . 1 . 1 18 18 ARG HB3 H 1 2.030 0.004 . 2 . . . . . 18 ARG HB3 . 51536 1 200 . 1 . 1 18 18 ARG HG2 H 1 1.636 0.005 . 2 . . . . . 18 ARG HG2 . 51536 1 201 . 1 . 1 18 18 ARG HG3 H 1 1.745 0.001 . 2 . . . . . 18 ARG HG3 . 51536 1 202 . 1 . 1 18 18 ARG HD2 H 1 3.172 0.002 . 2 . . . . . 18 ARG HD2 . 51536 1 203 . 1 . 1 18 18 ARG HD3 H 1 3.172 0.002 . 2 . . . . . 18 ARG HD3 . 51536 1 204 . 1 . 1 18 18 ARG HE H 1 7.653 0.000 . 1 . . . . . 18 ARG HE . 51536 1 205 . 1 . 1 18 18 ARG CA C 13 60.275 0.000 . 1 . . . . . 18 ARG CA . 51536 1 206 . 1 . 1 18 18 ARG CB C 13 30.252 0.028 . 1 . . . . . 18 ARG CB . 51536 1 207 . 1 . 1 18 18 ARG CG C 13 27.752 0.013 . 1 . . . . . 18 ARG CG . 51536 1 208 . 1 . 1 18 18 ARG CD C 13 43.875 0.000 . 1 . . . . . 18 ARG CD . 51536 1 209 . 1 . 1 19 19 LYS H H 1 7.676 0.002 . 1 . . . . . 19 LYS H . 51536 1 210 . 1 . 1 19 19 LYS HA H 1 4.123 0.006 . 1 . . . . . 19 LYS HA . 51536 1 211 . 1 . 1 19 19 LYS HB2 H 1 1.956 0.006 . 2 . . . . . 19 LYS HB2 . 51536 1 212 . 1 . 1 19 19 LYS HB3 H 1 1.956 0.006 . 2 . . . . . 19 LYS HB3 . 51536 1 213 . 1 . 1 19 19 LYS HE2 H 1 2.997 0.000 . 2 . . . . . 19 LYS HE2 . 51536 1 214 . 1 . 1 19 19 LYS HE3 H 1 2.997 0.000 . 2 . . . . . 19 LYS HE3 . 51536 1 215 . 1 . 1 19 19 LYS CA C 13 59.116 0.000 . 1 . . . . . 19 LYS CA . 51536 1 216 . 1 . 1 20 20 LYS H H 1 7.865 0.004 . 1 . . . . . 20 LYS H . 51536 1 217 . 1 . 1 20 20 LYS HA H 1 4.164 0.000 . 1 . . . . . 20 LYS HA . 51536 1 218 . 1 . 1 20 20 LYS HE2 H 1 2.974 0.000 . 2 . . . . . 20 LYS HE2 . 51536 1 219 . 1 . 1 20 20 LYS HE3 H 1 2.974 0.000 . 2 . . . . . 20 LYS HE3 . 51536 1 220 . 1 . 1 20 20 LYS CA C 13 58.717 0.000 . 1 . . . . . 20 LYS CA . 51536 1 221 . 1 . 1 21 21 VAL H H 1 8.164 0.000 . 1 . . . . . 21 VAL H . 51536 1 222 . 1 . 1 21 21 VAL HA H 1 3.924 0.005 . 1 . . . . . 21 VAL HA . 51536 1 223 . 1 . 1 21 21 VAL HB H 1 2.226 0.002 . 1 . . . . . 21 VAL HB . 51536 1 224 . 1 . 1 21 21 VAL HG11 H 1 0.952 0.003 . 2 . . . . . 21 VAL QG1 . 51536 1 225 . 1 . 1 21 21 VAL HG12 H 1 0.952 0.003 . 2 . . . . . 21 VAL QG1 . 51536 1 226 . 1 . 1 21 21 VAL HG13 H 1 0.952 0.003 . 2 . . . . . 21 VAL QG1 . 51536 1 227 . 1 . 1 21 21 VAL HG21 H 1 1.015 0.001 . 2 . . . . . 21 VAL QG2 . 51536 1 228 . 1 . 1 21 21 VAL HG22 H 1 1.015 0.001 . 2 . . . . . 21 VAL QG2 . 51536 1 229 . 1 . 1 21 21 VAL HG23 H 1 1.015 0.001 . 2 . . . . . 21 VAL QG2 . 51536 1 230 . 1 . 1 21 21 VAL CA C 13 64.918 0.000 . 1 . . . . . 21 VAL CA . 51536 1 231 . 1 . 1 21 21 VAL CB C 13 32.093 0.000 . 1 . . . . . 21 VAL CB . 51536 1 232 . 1 . 1 21 21 VAL CG1 C 13 21.789 0.000 . 1 . . . . . 21 VAL CG1 . 51536 1 233 . 1 . 1 21 21 VAL CG2 C 13 22.162 0.000 . 1 . . . . . 21 VAL CG2 . 51536 1 234 . 1 . 1 22 22 SER HA H 1 4.113 0.003 . 1 . . . . . 22 SER HA . 51536 1 235 . 1 . 1 22 22 SER HB2 H 1 4.017 0.000 . 2 . . . . . 22 SER HB2 . 51536 1 236 . 1 . 1 22 22 SER HB3 H 1 4.107 0.000 . 2 . . . . . 22 SER HB3 . 51536 1 237 . 1 . 1 22 22 SER CA C 13 61.771 0.000 . 1 . . . . . 22 SER CA . 51536 1 238 . 1 . 1 22 22 SER CB C 13 63.432 0.002 . 1 . . . . . 22 SER CB . 51536 1 239 . 1 . 1 23 23 LYS H H 1 7.853 0.002 . 1 . . . . . 23 LYS H . 51536 1 240 . 1 . 1 23 23 LYS HA H 1 4.168 0.003 . 1 . . . . . 23 LYS HA . 51536 1 241 . 1 . 1 23 23 LYS CA C 13 58.717 0.000 . 1 . . . . . 23 LYS CA . 51536 1 242 . 1 . 1 24 24 LYS H H 1 8.201 0.001 . 1 . . . . . 24 LYS H . 51536 1 243 . 1 . 1 24 24 LYS HA H 1 4.148 0.002 . 1 . . . . . 24 LYS HA . 51536 1 244 . 1 . 1 24 24 LYS CA C 13 58.708 0.000 . 1 . . . . . 24 LYS CA . 51536 1 245 . 1 . 1 25 25 VAL H H 1 8.263 0.005 . 1 . . . . . 25 VAL H . 51536 1 246 . 1 . 1 25 25 VAL HA H 1 3.778 0.002 . 1 . . . . . 25 VAL HA . 51536 1 247 . 1 . 1 25 25 VAL HB H 1 2.267 0.003 . 1 . . . . . 25 VAL HB . 51536 1 248 . 1 . 1 25 25 VAL HG11 H 1 1.016 0.002 . 2 . . . . . 25 VAL QG1 . 51536 1 249 . 1 . 1 25 25 VAL HG12 H 1 1.016 0.002 . 2 . . . . . 25 VAL QG1 . 51536 1 250 . 1 . 1 25 25 VAL HG13 H 1 1.016 0.002 . 2 . . . . . 25 VAL QG1 . 51536 1 251 . 1 . 1 25 25 VAL HG21 H 1 1.090 0.002 . 2 . . . . . 25 VAL QG2 . 51536 1 252 . 1 . 1 25 25 VAL HG22 H 1 1.090 0.002 . 2 . . . . . 25 VAL QG2 . 51536 1 253 . 1 . 1 25 25 VAL HG23 H 1 1.090 0.002 . 2 . . . . . 25 VAL QG2 . 51536 1 254 . 1 . 1 25 25 VAL CA C 13 66.477 0.000 . 1 . . . . . 25 VAL CA . 51536 1 255 . 1 . 1 25 25 VAL CB C 13 31.852 0.000 . 1 . . . . . 25 VAL CB . 51536 1 256 . 1 . 1 25 25 VAL CG1 C 13 22.162 0.000 . 1 . . . . . 25 VAL CG1 . 51536 1 257 . 1 . 1 25 25 VAL CG2 C 13 23.102 0.000 . 1 . . . . . 25 VAL CG2 . 51536 1 258 . 1 . 1 26 26 LYS H H 1 8.190 0.002 . 1 . . . . . 26 LYS H . 51536 1 259 . 1 . 1 26 26 LYS HA H 1 4.021 0.004 . 1 . . . . . 26 LYS HA . 51536 1 260 . 1 . 1 26 26 LYS HE2 H 1 2.950 0.003 . 2 . . . . . 26 LYS HE2 . 51536 1 261 . 1 . 1 26 26 LYS HE3 H 1 2.950 0.003 . 2 . . . . . 26 LYS HE3 . 51536 1 262 . 1 . 1 26 26 LYS HZ1 H 1 7.766 0.000 . 1 . . . . . 26 LYS HZ1 . 51536 1 263 . 1 . 1 26 26 LYS HZ2 H 1 7.766 0.000 . 1 . . . . . 26 LYS HZ2 . 51536 1 264 . 1 . 1 26 26 LYS HZ3 H 1 7.766 0.000 . 1 . . . . . 26 LYS HZ3 . 51536 1 265 . 1 . 1 26 26 LYS CA C 13 60.691 0.000 . 1 . . . . . 26 LYS CA . 51536 1 266 . 1 . 1 27 27 LYS H H 1 7.858 0.003 . 1 . . . . . 27 LYS H . 51536 1 267 . 1 . 1 27 27 LYS HA H 1 4.050 0.002 . 1 . . . . . 27 LYS HA . 51536 1 268 . 1 . 1 27 27 LYS HB2 H 1 1.949 0.000 . 2 . . . . . 27 LYS HB2 . 51536 1 269 . 1 . 1 27 27 LYS HB3 H 1 1.949 0.000 . 2 . . . . . 27 LYS HB3 . 51536 1 270 . 1 . 1 27 27 LYS HE2 H 1 2.960 0.000 . 2 . . . . . 27 LYS HE2 . 51536 1 271 . 1 . 1 27 27 LYS HE3 H 1 2.960 0.000 . 2 . . . . . 27 LYS HE3 . 51536 1 272 . 1 . 1 27 27 LYS CA C 13 59.821 0.000 . 1 . . . . . 27 LYS CA . 51536 1 273 . 1 . 1 28 28 PHE H H 1 8.025 0.004 . 1 . . . . . 28 PHE H . 51536 1 274 . 1 . 1 28 28 PHE HA H 1 4.305 0.002 . 1 . . . . . 28 PHE HA . 51536 1 275 . 1 . 1 28 28 PHE HB2 H 1 3.196 0.002 . 2 . . . . . 28 PHE HB2 . 51536 1 276 . 1 . 1 28 28 PHE HB3 H 1 3.196 0.002 . 2 . . . . . 28 PHE HB3 . 51536 1 277 . 1 . 1 28 28 PHE HD1 H 1 7.019 0.002 . 1 . . . . . 28 PHE HD1 . 51536 1 278 . 1 . 1 28 28 PHE HD2 H 1 7.019 0.002 . 1 . . . . . 28 PHE HD2 . 51536 1 279 . 1 . 1 28 28 PHE HE1 H 1 7.153 0.001 . 1 . . . . . 28 PHE HE1 . 51536 1 280 . 1 . 1 28 28 PHE HE2 H 1 7.153 0.001 . 1 . . . . . 28 PHE HE2 . 51536 1 281 . 1 . 1 28 28 PHE HZ H 1 7.150 0.000 . 1 . . . . . 28 PHE HZ . 51536 1 282 . 1 . 1 28 28 PHE CA C 13 61.127 0.000 . 1 . . . . . 28 PHE CA . 51536 1 283 . 1 . 1 28 28 PHE CB C 13 39.361 0.000 . 1 . . . . . 28 PHE CB . 51536 1 284 . 1 . 1 28 28 PHE CD1 C 13 131.826 0.000 . 1 . . . . . 28 PHE CD1 . 51536 1 285 . 1 . 1 28 28 PHE CD2 C 13 131.826 0.000 . 1 . . . . . 28 PHE CD2 . 51536 1 286 . 1 . 1 28 28 PHE CE1 C 13 131.166 0.000 . 1 . . . . . 28 PHE CE1 . 51536 1 287 . 1 . 1 28 28 PHE CE2 C 13 131.166 0.000 . 1 . . . . . 28 PHE CE2 . 51536 1 288 . 1 . 1 28 28 PHE CZ C 13 129.593 0.000 . 1 . . . . . 28 PHE CZ . 51536 1 289 . 1 . 1 29 29 PHE H H 1 8.408 0.002 . 1 . . . . . 29 PHE H . 51536 1 290 . 1 . 1 29 29 PHE HA H 1 4.301 0.003 . 1 . . . . . 29 PHE HA . 51536 1 291 . 1 . 1 29 29 PHE HB2 H 1 3.187 0.002 . 2 . . . . . 29 PHE HB2 . 51536 1 292 . 1 . 1 29 29 PHE HB3 H 1 3.303 0.004 . 2 . . . . . 29 PHE HB3 . 51536 1 293 . 1 . 1 29 29 PHE HD1 H 1 7.382 0.002 . 1 . . . . . 29 PHE HD1 . 51536 1 294 . 1 . 1 29 29 PHE HD2 H 1 7.382 0.002 . 1 . . . . . 29 PHE HD2 . 51536 1 295 . 1 . 1 29 29 PHE HE1 H 1 7.278 0.002 . 1 . . . . . 29 PHE HE1 . 51536 1 296 . 1 . 1 29 29 PHE HE2 H 1 7.278 0.002 . 1 . . . . . 29 PHE HE2 . 51536 1 297 . 1 . 1 29 29 PHE HZ H 1 7.199 0.005 . 1 . . . . . 29 PHE HZ . 51536 1 298 . 1 . 1 29 29 PHE CA C 13 61.127 0.000 . 1 . . . . . 29 PHE CA . 51536 1 299 . 1 . 1 29 29 PHE CB C 13 39.145 0.026 . 1 . . . . . 29 PHE CB . 51536 1 300 . 1 . 1 29 29 PHE CD1 C 13 131.738 0.000 . 1 . . . . . 29 PHE CD1 . 51536 1 301 . 1 . 1 29 29 PHE CD2 C 13 131.738 0.000 . 1 . . . . . 29 PHE CD2 . 51536 1 302 . 1 . 1 29 29 PHE CE1 C 13 131.065 0.000 . 1 . . . . . 29 PHE CE1 . 51536 1 303 . 1 . 1 29 29 PHE CE2 C 13 131.065 0.000 . 1 . . . . . 29 PHE CE2 . 51536 1 304 . 1 . 1 29 29 PHE CZ C 13 129.340 0.000 . 1 . . . . . 29 PHE CZ . 51536 1 305 . 1 . 1 30 30 LYS H H 1 7.980 0.006 . 1 . . . . . 30 LYS H . 51536 1 306 . 1 . 1 30 30 LYS HA H 1 4.050 0.002 . 1 . . . . . 30 LYS HA . 51536 1 307 . 1 . 1 30 30 LYS HE2 H 1 3.018 0.002 . 2 . . . . . 30 LYS HE2 . 51536 1 308 . 1 . 1 30 30 LYS HE3 H 1 3.018 0.002 . 2 . . . . . 30 LYS HE3 . 51536 1 309 . 1 . 1 30 30 LYS HZ1 H 1 7.747 0.000 . 1 . . . . . 30 LYS HZ1 . 51536 1 310 . 1 . 1 30 30 LYS HZ2 H 1 7.747 0.000 . 1 . . . . . 30 LYS HZ2 . 51536 1 311 . 1 . 1 30 30 LYS HZ3 H 1 7.747 0.000 . 1 . . . . . 30 LYS HZ3 . 51536 1 312 . 1 . 1 30 30 LYS CA C 13 59.081 0.000 . 1 . . . . . 30 LYS CA . 51536 1 313 . 1 . 1 31 31 LYS H H 1 7.598 0.006 . 1 . . . . . 31 LYS H . 51536 1 314 . 1 . 1 31 31 LYS HA H 1 4.066 0.003 . 1 . . . . . 31 LYS HA . 51536 1 315 . 1 . 1 31 31 LYS HG2 H 1 1.199 0.005 . 2 . . . . . 31 LYS HG2 . 51536 1 316 . 1 . 1 31 31 LYS HG3 H 1 1.268 0.002 . 2 . . . . . 31 LYS HG3 . 51536 1 317 . 1 . 1 31 31 LYS HD2 H 1 1.544 0.001 . 2 . . . . . 31 LYS HD2 . 51536 1 318 . 1 . 1 31 31 LYS HD3 H 1 1.544 0.001 . 2 . . . . . 31 LYS HD3 . 51536 1 319 . 1 . 1 31 31 LYS HE2 H 1 2.848 0.003 . 2 . . . . . 31 LYS HE2 . 51536 1 320 . 1 . 1 31 31 LYS HE3 H 1 2.848 0.003 . 2 . . . . . 31 LYS HE3 . 51536 1 321 . 1 . 1 31 31 LYS HZ1 H 1 7.674 0.001 . 1 . . . . . 31 LYS HZ1 . 51536 1 322 . 1 . 1 31 31 LYS HZ2 H 1 7.674 0.001 . 1 . . . . . 31 LYS HZ2 . 51536 1 323 . 1 . 1 31 31 LYS HZ3 H 1 7.674 0.001 . 1 . . . . . 31 LYS HZ3 . 51536 1 324 . 1 . 1 31 31 LYS CA C 13 57.973 0.000 . 1 . . . . . 31 LYS CA . 51536 1 325 . 1 . 1 31 31 LYS CG C 13 26.167 2.174 . 1 . . . . . 31 LYS CG . 51536 1 326 . 1 . 1 31 31 LYS CE C 13 41.980 0.000 . 1 . . . . . 31 LYS CE . 51536 1 327 . 1 . 1 32 32 PHE H H 1 7.800 0.006 . 1 . . . . . 32 PHE H . 51536 1 328 . 1 . 1 32 32 PHE HA H 1 4.382 0.001 . 1 . . . . . 32 PHE HA . 51536 1 329 . 1 . 1 32 32 PHE HB2 H 1 2.790 0.004 . 2 . . . . . 32 PHE HB2 . 51536 1 330 . 1 . 1 32 32 PHE HB3 H 1 3.088 0.003 . 2 . . . . . 32 PHE HB3 . 51536 1 331 . 1 . 1 32 32 PHE HD1 H 1 7.177 0.001 . 1 . . . . . 32 PHE HD1 . 51536 1 332 . 1 . 1 32 32 PHE HD2 H 1 7.177 0.001 . 1 . . . . . 32 PHE HD2 . 51536 1 333 . 1 . 1 32 32 PHE HE1 H 1 7.152 0.000 . 1 . . . . . 32 PHE HE1 . 51536 1 334 . 1 . 1 32 32 PHE HE2 H 1 7.152 0.000 . 1 . . . . . 32 PHE HE2 . 51536 1 335 . 1 . 1 32 32 PHE HZ H 1 7.168 0.000 . 1 . . . . . 32 PHE HZ . 51536 1 336 . 1 . 1 32 32 PHE CA C 13 59.070 0.000 . 1 . . . . . 32 PHE CA . 51536 1 337 . 1 . 1 32 32 PHE CB C 13 39.758 0.007 . 1 . . . . . 32 PHE CB . 51536 1 338 . 1 . 1 32 32 PHE CD1 C 13 131.919 0.000 . 1 . . . . . 32 PHE CD1 . 51536 1 339 . 1 . 1 32 32 PHE CD2 C 13 131.919 0.000 . 1 . . . . . 32 PHE CD2 . 51536 1 340 . 1 . 1 32 32 PHE CE1 C 13 131.166 0.000 . 1 . . . . . 32 PHE CE1 . 51536 1 341 . 1 . 1 32 32 PHE CE2 C 13 131.166 0.000 . 1 . . . . . 32 PHE CE2 . 51536 1 342 . 1 . 1 32 32 PHE CZ C 13 129.404 0.000 . 1 . . . . . 32 PHE CZ . 51536 1 343 . 1 . 1 33 33 ARG H H 1 7.892 0.003 . 1 . . . . . 33 ARG H . 51536 1 344 . 1 . 1 33 33 ARG HA H 1 4.195 0.000 . 1 . . . . . 33 ARG HA . 51536 1 345 . 1 . 1 33 33 ARG HB2 H 1 1.716 0.002 . 2 . . . . . 33 ARG HB2 . 51536 1 346 . 1 . 1 33 33 ARG HB3 H 1 1.842 0.003 . 2 . . . . . 33 ARG HB3 . 51536 1 347 . 1 . 1 33 33 ARG HG2 H 1 1.577 0.002 . 2 . . . . . 33 ARG HG2 . 51536 1 348 . 1 . 1 33 33 ARG HG3 H 1 1.577 0.002 . 2 . . . . . 33 ARG HG3 . 51536 1 349 . 1 . 1 33 33 ARG HD2 H 1 3.126 0.001 . 2 . . . . . 33 ARG HD2 . 51536 1 350 . 1 . 1 33 33 ARG HD3 H 1 3.126 0.001 . 2 . . . . . 33 ARG HD3 . 51536 1 351 . 1 . 1 33 33 ARG HE H 1 7.505 0.001 . 1 . . . . . 33 ARG HE . 51536 1 352 . 1 . 1 33 33 ARG CA C 13 56.376 0.000 . 1 . . . . . 33 ARG CA . 51536 1 353 . 1 . 1 33 33 ARG CB C 13 30.502 0.001 . 1 . . . . . 33 ARG CB . 51536 1 354 . 1 . 1 33 33 ARG CG C 13 27.151 0.000 . 1 . . . . . 33 ARG CG . 51536 1 355 . 1 . 1 33 33 ARG CD C 13 43.429 0.000 . 1 . . . . . 33 ARG CD . 51536 1 356 . 1 . 1 34 34 LYS H H 1 8.044 0.003 . 1 . . . . . 34 LYS H . 51536 1 357 . 1 . 1 34 34 LYS HA H 1 4.194 0.001 . 1 . . . . . 34 LYS HA . 51536 1 358 . 1 . 1 34 34 LYS HB2 H 1 1.804 0.000 . 2 . . . . . 34 LYS HB2 . 51536 1 359 . 1 . 1 34 34 LYS HB3 H 1 1.858 0.000 . 2 . . . . . 34 LYS HB3 . 51536 1 360 . 1 . 1 34 34 LYS HG2 H 1 1.459 0.007 . 2 . . . . . 34 LYS HG2 . 51536 1 361 . 1 . 1 34 34 LYS HG3 H 1 1.494 0.006 . 2 . . . . . 34 LYS HG3 . 51536 1 362 . 1 . 1 34 34 LYS HD2 H 1 1.703 0.004 . 2 . . . . . 34 LYS HD2 . 51536 1 363 . 1 . 1 34 34 LYS HD3 H 1 1.703 0.004 . 2 . . . . . 34 LYS HD3 . 51536 1 364 . 1 . 1 34 34 LYS HE2 H 1 3.001 0.001 . 2 . . . . . 34 LYS HE2 . 51536 1 365 . 1 . 1 34 34 LYS HE3 H 1 3.001 0.001 . 2 . . . . . 34 LYS HE3 . 51536 1 366 . 1 . 1 34 34 LYS HZ1 H 1 7.610 0.001 . 1 . . . . . 34 LYS HZ1 . 51536 1 367 . 1 . 1 34 34 LYS HZ2 H 1 7.610 0.001 . 1 . . . . . 34 LYS HZ2 . 51536 1 368 . 1 . 1 34 34 LYS HZ3 H 1 7.610 0.001 . 1 . . . . . 34 LYS HZ3 . 51536 1 369 . 1 . 1 34 34 LYS CA C 13 56.554 0.000 . 1 . . . . . 34 LYS CA . 51536 1 370 . 1 . 1 34 34 LYS CB C 13 32.945 0.003 . 1 . . . . . 34 LYS CB . 51536 1 371 . 1 . 1 34 34 LYS CG C 13 24.880 0.009 . 1 . . . . . 34 LYS CG . 51536 1 372 . 1 . 1 34 34 LYS CD C 13 29.490 0.000 . 1 . . . . . 34 LYS CD . 51536 1 373 . 1 . 1 34 34 LYS CE C 13 42.110 0.000 . 1 . . . . . 34 LYS CE . 51536 1 374 . 1 . 1 35 35 NH2 HN1 H 1 7.168 0.000 . 2 . . . . . 35 NH2 HN1 . 51536 1 375 . 1 . 1 35 35 NH2 HN2 H 1 7.502 0.001 . 2 . . . . . 35 NH2 HN2 . 51536 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51536 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'assigned chem shift list 2' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts at 308K' _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 6 '2D DQF-COSY' . . . 51536 2 7 '2D 1H-1H TOCSY' . . . 51536 2 8 '2D 1H-1H NOESY' . . . 51536 2 9 '2D 1H-13C HSQC aliphatic' . . . 51536 2 10 '2D 1H-13C HSQC aromatic' . . . 51536 2 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 1 $software_1 . . 51536 2 2 $software_2 . . 51536 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PHE HA H 1 4.510 0.001 . 1 . . . . . 1 PHE HA . 51536 2 2 . 1 . 1 1 1 PHE HB2 H 1 3.238 0.002 . 2 . . . . . 1 PHE HB2 . 51536 2 3 . 1 . 1 1 1 PHE HB3 H 1 3.351 0.003 . 2 . . . . . 1 PHE HB3 . 51536 2 4 . 1 . 1 1 1 PHE HD1 H 1 7.528 0.002 . 1 . . . . . 1 PHE HD1 . 51536 2 5 . 1 . 1 1 1 PHE HD2 H 1 7.528 0.002 . 1 . . . . . 1 PHE HD2 . 51536 2 6 . 1 . 1 1 1 PHE HE1 H 1 7.333 0.002 . 1 . . . . . 1 PHE HE1 . 51536 2 7 . 1 . 1 1 1 PHE HE2 H 1 7.333 0.002 . 1 . . . . . 1 PHE HE2 . 51536 2 8 . 1 . 1 1 1 PHE HZ H 1 7.237 0.002 . 1 . . . . . 1 PHE HZ . 51536 2 9 . 1 . 1 1 1 PHE CA C 13 56.071 0.000 . 1 . . . . . 1 PHE CA . 51536 2 10 . 1 . 1 1 1 PHE CB C 13 39.549 0.010 . 1 . . . . . 1 PHE CB . 51536 2 11 . 1 . 1 1 1 PHE CD1 C 13 132.728 0.000 . 1 . . . . . 1 PHE CD1 . 51536 2 12 . 1 . 1 1 1 PHE CD2 C 13 132.728 0.000 . 1 . . . . . 1 PHE CD2 . 51536 2 13 . 1 . 1 1 1 PHE CE1 C 13 131.572 0.000 . 1 . . . . . 1 PHE CE1 . 51536 2 14 . 1 . 1 1 1 PHE CE2 C 13 131.572 0.000 . 1 . . . . . 1 PHE CE2 . 51536 2 15 . 1 . 1 1 1 PHE CZ C 13 130.002 0.000 . 1 . . . . . 1 PHE CZ . 51536 2 16 . 1 . 1 2 2 PRO HA H 1 4.528 0.002 . 1 . . . . . 2 PRO HA . 51536 2 17 . 1 . 1 2 2 PRO HB2 H 1 1.854 0.004 . 2 . . . . . 2 PRO HB2 . 51536 2 18 . 1 . 1 2 2 PRO HB3 H 1 2.267 0.004 . 2 . . . . . 2 PRO HB3 . 51536 2 19 . 1 . 1 2 2 PRO HG2 H 1 1.670 0.003 . 2 . . . . . 2 PRO HG2 . 51536 2 20 . 1 . 1 2 2 PRO HG3 H 1 1.891 0.007 . 2 . . . . . 2 PRO HG3 . 51536 2 21 . 1 . 1 2 2 PRO HD2 H 1 2.568 0.002 . 2 . . . . . 2 PRO HD2 . 51536 2 22 . 1 . 1 2 2 PRO HD3 H 1 3.568 0.004 . 2 . . . . . 2 PRO HD3 . 51536 2 23 . 1 . 1 2 2 PRO CA C 13 64.074 0.000 . 1 . . . . . 2 PRO CA . 51536 2 24 . 1 . 1 2 2 PRO CB C 13 31.989 0.000 . 1 . . . . . 2 PRO CB . 51536 2 25 . 1 . 1 2 2 PRO CG C 13 27.431 0.002 . 1 . . . . . 2 PRO CG . 51536 2 26 . 1 . 1 2 2 PRO CD C 13 50.413 0.003 . 1 . . . . . 2 PRO CD . 51536 2 27 . 1 . 1 3 3 ILE H H 1 7.534 0.002 . 1 . . . . . 3 ILE H . 51536 2 28 . 1 . 1 3 3 ILE HA H 1 4.408 0.001 . 1 . . . . . 3 ILE HA . 51536 2 29 . 1 . 1 3 3 ILE HB H 1 1.932 0.003 . 1 . . . . . 3 ILE HB . 51536 2 30 . 1 . 1 3 3 ILE HG12 H 1 1.172 0.006 . 2 . . . . . 3 ILE HG12 . 51536 2 31 . 1 . 1 3 3 ILE HG13 H 1 1.527 0.002 . 2 . . . . . 3 ILE HG13 . 51536 2 32 . 1 . 1 3 3 ILE HG21 H 1 0.963 0.005 . 1 . . . . . 3 ILE QG2 . 51536 2 33 . 1 . 1 3 3 ILE HG22 H 1 0.963 0.005 . 1 . . . . . 3 ILE QG2 . 51536 2 34 . 1 . 1 3 3 ILE HG23 H 1 0.963 0.005 . 1 . . . . . 3 ILE QG2 . 51536 2 35 . 1 . 1 3 3 ILE HD11 H 1 0.910 0.002 . 1 . . . . . 3 ILE QD1 . 51536 2 36 . 1 . 1 3 3 ILE HD12 H 1 0.910 0.002 . 1 . . . . . 3 ILE QD1 . 51536 2 37 . 1 . 1 3 3 ILE HD13 H 1 0.910 0.002 . 1 . . . . . 3 ILE QD1 . 51536 2 38 . 1 . 1 3 3 ILE CA C 13 60.624 0.000 . 1 . . . . . 3 ILE CA . 51536 2 39 . 1 . 1 3 3 ILE CB C 13 39.939 0.000 . 1 . . . . . 3 ILE CB . 51536 2 40 . 1 . 1 3 3 ILE CG1 C 13 27.486 0.003 . 1 . . . . . 3 ILE CG1 . 51536 2 41 . 1 . 1 3 3 ILE CG2 C 13 17.852 0.000 . 1 . . . . . 3 ILE CG2 . 51536 2 42 . 1 . 1 3 3 ILE CD1 C 13 13.531 0.000 . 1 . . . . . 3 ILE CD1 . 51536 2 43 . 1 . 1 4 4 THR H H 1 8.140 0.002 . 1 . . . . . 4 THR H . 51536 2 44 . 1 . 1 4 4 THR HA H 1 4.463 0.002 . 1 . . . . . 4 THR HA . 51536 2 45 . 1 . 1 4 4 THR HB H 1 4.246 0.002 . 1 . . . . . 4 THR HB . 51536 2 46 . 1 . 1 4 4 THR HG21 H 1 1.212 0.002 . 1 . . . . . 4 THR QG2 . 51536 2 47 . 1 . 1 4 4 THR HG22 H 1 1.212 0.002 . 1 . . . . . 4 THR QG2 . 51536 2 48 . 1 . 1 4 4 THR HG23 H 1 1.212 0.002 . 1 . . . . . 4 THR QG2 . 51536 2 49 . 1 . 1 4 4 THR CA C 13 61.684 0.000 . 1 . . . . . 4 THR CA . 51536 2 50 . 1 . 1 4 4 THR CB C 13 69.768 0.000 . 1 . . . . . 4 THR CB . 51536 2 51 . 1 . 1 4 4 THR CG2 C 13 21.670 0.000 . 1 . . . . . 4 THR CG2 . 51536 2 52 . 1 . 1 5 5 VAL H H 1 8.097 0.003 . 1 . . . . . 5 VAL H . 51536 2 53 . 1 . 1 5 5 VAL HA H 1 4.148 0.002 . 1 . . . . . 5 VAL HA . 51536 2 54 . 1 . 1 5 5 VAL HB H 1 2.155 0.004 . 1 . . . . . 5 VAL HB . 51536 2 55 . 1 . 1 5 5 VAL HG11 H 1 0.970 0.000 . 2 . . . . . 5 VAL QG1 . 51536 2 56 . 1 . 1 5 5 VAL HG12 H 1 0.970 0.000 . 2 . . . . . 5 VAL QG1 . 51536 2 57 . 1 . 1 5 5 VAL HG13 H 1 0.970 0.000 . 2 . . . . . 5 VAL QG1 . 51536 2 58 . 1 . 1 5 5 VAL HG21 H 1 0.971 0.004 . 2 . . . . . 5 VAL QG2 . 51536 2 59 . 1 . 1 5 5 VAL HG22 H 1 0.971 0.004 . 2 . . . . . 5 VAL QG2 . 51536 2 60 . 1 . 1 5 5 VAL HG23 H 1 0.971 0.004 . 2 . . . . . 5 VAL QG2 . 51536 2 61 . 1 . 1 5 5 VAL CA C 13 62.722 0.000 . 1 . . . . . 5 VAL CA . 51536 2 62 . 1 . 1 5 5 VAL CB C 13 32.906 0.000 . 1 . . . . . 5 VAL CB . 51536 2 63 . 1 . 1 5 5 VAL CG1 C 13 20.956 0.000 . 1 . . . . . 5 VAL CG1 . 51536 2 64 . 1 . 1 5 5 VAL CG2 C 13 21.656 0.000 . 1 . . . . . 5 VAL CG2 . 51536 2 65 . 1 . 1 6 6 GLY H H 1 8.508 0.003 . 1 . . . . . 6 GLY H . 51536 2 66 . 1 . 1 6 6 GLY HA2 H 1 3.857 0.002 . 2 . . . . . 6 GLY HA2 . 51536 2 67 . 1 . 1 6 6 GLY HA3 H 1 4.017 0.002 . 2 . . . . . 6 GLY HA3 . 51536 2 68 . 1 . 1 6 6 GLY CA C 13 45.826 0.006 . 1 . . . . . 6 GLY CA . 51536 2 69 . 1 . 1 7 7 ILE H H 1 7.599 0.002 . 1 . . . . . 7 ILE H . 51536 2 70 . 1 . 1 7 7 ILE HA H 1 4.213 0.004 . 1 . . . . . 7 ILE HA . 51536 2 71 . 1 . 1 7 7 ILE HB H 1 1.864 0.005 . 1 . . . . . 7 ILE HB . 51536 2 72 . 1 . 1 7 7 ILE HG12 H 1 1.169 0.003 . 2 . . . . . 7 ILE HG12 . 51536 2 73 . 1 . 1 7 7 ILE HG13 H 1 1.487 0.005 . 2 . . . . . 7 ILE HG13 . 51536 2 74 . 1 . 1 7 7 ILE HG21 H 1 0.890 0.002 . 1 . . . . . 7 ILE QG2 . 51536 2 75 . 1 . 1 7 7 ILE HG22 H 1 0.890 0.002 . 1 . . . . . 7 ILE QG2 . 51536 2 76 . 1 . 1 7 7 ILE HG23 H 1 0.890 0.002 . 1 . . . . . 7 ILE QG2 . 51536 2 77 . 1 . 1 7 7 ILE HD11 H 1 0.861 0.002 . 1 . . . . . 7 ILE QD1 . 51536 2 78 . 1 . 1 7 7 ILE HD12 H 1 0.861 0.002 . 1 . . . . . 7 ILE QD1 . 51536 2 79 . 1 . 1 7 7 ILE HD13 H 1 0.861 0.002 . 1 . . . . . 7 ILE QD1 . 51536 2 80 . 1 . 1 7 7 ILE CA C 13 61.083 0.000 . 1 . . . . . 7 ILE CA . 51536 2 81 . 1 . 1 7 7 ILE CB C 13 39.363 0.000 . 1 . . . . . 7 ILE CB . 51536 2 82 . 1 . 1 7 7 ILE CG1 C 13 27.486 0.003 . 1 . . . . . 7 ILE CG1 . 51536 2 83 . 1 . 1 7 7 ILE CG2 C 13 17.846 0.000 . 1 . . . . . 7 ILE CG2 . 51536 2 84 . 1 . 1 7 7 ILE CD1 C 13 13.580 0.000 . 1 . . . . . 7 ILE CD1 . 51536 2 85 . 1 . 1 8 8 VAL H H 1 7.903 0.001 . 1 . . . . . 8 VAL H . 51536 2 86 . 1 . 1 8 8 VAL HA H 1 4.144 0.002 . 1 . . . . . 8 VAL HA . 51536 2 87 . 1 . 1 8 8 VAL HB H 1 2.085 0.003 . 1 . . . . . 8 VAL HB . 51536 2 88 . 1 . 1 8 8 VAL HG11 H 1 0.926 0.001 . 2 . . . . . 8 VAL QG1 . 51536 2 89 . 1 . 1 8 8 VAL HG12 H 1 0.926 0.001 . 2 . . . . . 8 VAL QG1 . 51536 2 90 . 1 . 1 8 8 VAL HG13 H 1 0.926 0.001 . 2 . . . . . 8 VAL QG1 . 51536 2 91 . 1 . 1 8 8 VAL HG21 H 1 0.945 0.006 . 2 . . . . . 8 VAL QG2 . 51536 2 92 . 1 . 1 8 8 VAL HG22 H 1 0.945 0.006 . 2 . . . . . 8 VAL QG2 . 51536 2 93 . 1 . 1 8 8 VAL HG23 H 1 0.945 0.006 . 2 . . . . . 8 VAL QG2 . 51536 2 94 . 1 . 1 8 8 VAL CA C 13 62.251 0.000 . 1 . . . . . 8 VAL CA . 51536 2 95 . 1 . 1 8 8 VAL CB C 13 32.936 0.000 . 1 . . . . . 8 VAL CB . 51536 2 96 . 1 . 1 8 8 VAL CG1 C 13 21.430 0.000 . 1 . . . . . 8 VAL CG1 . 51536 2 97 . 1 . 1 8 8 VAL CG2 C 13 20.917 0.000 . 1 . . . . . 8 VAL CG2 . 51536 2 98 . 1 . 1 9 9 MET H H 1 8.502 0.001 . 1 . . . . . 9 MET H . 51536 2 99 . 1 . 1 9 9 MET HA H 1 4.702 0.001 . 1 . . . . . 9 MET HA . 51536 2 100 . 1 . 1 9 9 MET HB2 H 1 1.991 0.004 . 2 . . . . . 9 MET HB2 . 51536 2 101 . 1 . 1 9 9 MET HB3 H 1 2.099 0.004 . 2 . . . . . 9 MET HB3 . 51536 2 102 . 1 . 1 9 9 MET HG2 H 1 2.561 0.003 . 2 . . . . . 9 MET HG2 . 51536 2 103 . 1 . 1 9 9 MET HG3 H 1 2.561 0.003 . 2 . . . . . 9 MET HG3 . 51536 2 104 . 1 . 1 9 9 MET HE1 H 1 2.043 0.000 . 1 . . . . . 9 MET HE# . 51536 2 105 . 1 . 1 9 9 MET HE2 H 1 2.043 0.000 . 1 . . . . . 9 MET HE# . 51536 2 106 . 1 . 1 9 9 MET HE3 H 1 2.043 0.000 . 1 . . . . . 9 MET HE# . 51536 2 107 . 1 . 1 9 9 MET CB C 13 32.788 0.002 . 1 . . . . . 9 MET CB . 51536 2 108 . 1 . 1 9 9 MET CG C 13 32.648 0.000 . 1 . . . . . 9 MET CG . 51536 2 109 . 1 . 1 9 9 MET CE C 13 17.583 0.000 . 1 . . . . . 9 MET CE . 51536 2 110 . 1 . 1 10 10 PRO HA H 1 4.597 0.002 . 1 . . . . . 10 PRO HA . 51536 2 111 . 1 . 1 10 10 PRO HB2 H 1 2.131 0.003 . 2 . . . . . 10 PRO HB2 . 51536 2 112 . 1 . 1 10 10 PRO HB3 H 1 2.287 0.004 . 2 . . . . . 10 PRO HB3 . 51536 2 113 . 1 . 1 10 10 PRO HG2 H 1 2.018 0.005 . 2 . . . . . 10 PRO HG2 . 51536 2 114 . 1 . 1 10 10 PRO HG3 H 1 2.134 0.003 . 2 . . . . . 10 PRO HG3 . 51536 2 115 . 1 . 1 10 10 PRO HD2 H 1 3.640 0.002 . 2 . . . . . 10 PRO HD2 . 51536 2 116 . 1 . 1 10 10 PRO HD3 H 1 3.942 0.004 . 2 . . . . . 10 PRO HD3 . 51536 2 117 . 1 . 1 10 10 PRO CB C 13 31.288 0.020 . 1 . . . . . 10 PRO CB . 51536 2 118 . 1 . 1 10 10 PRO CG C 13 27.866 0.009 . 1 . . . . . 10 PRO CG . 51536 2 119 . 1 . 1 10 10 PRO CD C 13 50.626 0.000 . 1 . . . . . 10 PRO CD . 51536 2 120 . 1 . 1 11 11 LYS H H 1 8.456 0.001 . 1 . . . . . 11 LYS H . 51536 2 121 . 1 . 1 11 11 LYS HA H 1 3.962 0.005 . 1 . . . . . 11 LYS HA . 51536 2 122 . 1 . 1 11 11 LYS HB2 H 1 1.896 0.000 . 2 . . . . . 11 LYS HB2 . 51536 2 123 . 1 . 1 11 11 LYS HB3 H 1 1.896 0.000 . 2 . . . . . 11 LYS HB3 . 51536 2 124 . 1 . 1 11 11 LYS HE2 H 1 3.024 0.000 . 2 . . . . . 11 LYS HE2 . 51536 2 125 . 1 . 1 11 11 LYS HE3 H 1 3.024 0.000 . 2 . . . . . 11 LYS HE3 . 51536 2 126 . 1 . 1 11 11 LYS CA C 13 60.001 0.000 . 1 . . . . . 11 LYS CA . 51536 2 127 . 1 . 1 12 12 LYS H H 1 8.499 0.004 . 1 . . . . . 12 LYS H . 51536 2 128 . 1 . 1 12 12 LYS HA H 1 4.049 0.002 . 1 . . . . . 12 LYS HA . 51536 2 129 . 1 . 1 12 12 LYS HB2 H 1 1.880 0.000 . 2 . . . . . 12 LYS HB2 . 51536 2 130 . 1 . 1 12 12 LYS HB3 H 1 1.913 0.000 . 2 . . . . . 12 LYS HB3 . 51536 2 131 . 1 . 1 12 12 LYS HG2 H 1 1.468 0.000 . 2 . . . . . 12 LYS HG2 . 51536 2 132 . 1 . 1 12 12 LYS HG3 H 1 1.468 0.000 . 2 . . . . . 12 LYS HG3 . 51536 2 133 . 1 . 1 12 12 LYS CA C 13 59.332 0.000 . 1 . . . . . 12 LYS CA . 51536 2 134 . 1 . 1 13 13 PHE H H 1 7.832 0.001 . 1 . . . . . 13 PHE H . 51536 2 135 . 1 . 1 13 13 PHE HA H 1 4.346 0.003 . 1 . . . . . 13 PHE HA . 51536 2 136 . 1 . 1 13 13 PHE HB2 H 1 3.164 0.004 . 2 . . . . . 13 PHE HB2 . 51536 2 137 . 1 . 1 13 13 PHE HB3 H 1 3.313 0.004 . 2 . . . . . 13 PHE HB3 . 51536 2 138 . 1 . 1 13 13 PHE HD1 H 1 7.226 0.002 . 1 . . . . . 13 PHE HD1 . 51536 2 139 . 1 . 1 13 13 PHE HD2 H 1 7.226 0.002 . 1 . . . . . 13 PHE HD2 . 51536 2 140 . 1 . 1 13 13 PHE HE1 H 1 7.302 0.003 . 1 . . . . . 13 PHE HE1 . 51536 2 141 . 1 . 1 13 13 PHE HE2 H 1 7.302 0.003 . 1 . . . . . 13 PHE HE2 . 51536 2 142 . 1 . 1 13 13 PHE HZ H 1 7.219 0.000 . 1 . . . . . 13 PHE HZ . 51536 2 143 . 1 . 1 13 13 PHE CA C 13 60.744 0.000 . 1 . . . . . 13 PHE CA . 51536 2 144 . 1 . 1 13 13 PHE CB C 13 39.576 0.000 . 1 . . . . . 13 PHE CB . 51536 2 145 . 1 . 1 13 13 PHE CD1 C 13 131.720 0.000 . 1 . . . . . 13 PHE CD1 . 51536 2 146 . 1 . 1 13 13 PHE CD2 C 13 131.720 0.000 . 1 . . . . . 13 PHE CD2 . 51536 2 147 . 1 . 1 13 13 PHE CE1 C 13 131.248 0.000 . 1 . . . . . 13 PHE CE1 . 51536 2 148 . 1 . 1 13 13 PHE CE2 C 13 131.248 0.000 . 1 . . . . . 13 PHE CE2 . 51536 2 149 . 1 . 1 13 13 PHE CZ C 13 129.639 0.000 . 1 . . . . . 13 PHE CZ . 51536 2 150 . 1 . 1 14 14 ILE H H 1 8.052 0.001 . 1 . . . . . 14 ILE H . 51536 2 151 . 1 . 1 14 14 ILE HA H 1 3.594 0.003 . 1 . . . . . 14 ILE HA . 51536 2 152 . 1 . 1 14 14 ILE HB H 1 2.013 0.004 . 1 . . . . . 14 ILE HB . 51536 2 153 . 1 . 1 14 14 ILE HG12 H 1 1.297 0.002 . 2 . . . . . 14 ILE HG12 . 51536 2 154 . 1 . 1 14 14 ILE HG13 H 1 1.724 0.004 . 2 . . . . . 14 ILE HG13 . 51536 2 155 . 1 . 1 14 14 ILE HG21 H 1 0.958 0.003 . 1 . . . . . 14 ILE QG2 . 51536 2 156 . 1 . 1 14 14 ILE HG22 H 1 0.958 0.003 . 1 . . . . . 14 ILE QG2 . 51536 2 157 . 1 . 1 14 14 ILE HG23 H 1 0.958 0.003 . 1 . . . . . 14 ILE QG2 . 51536 2 158 . 1 . 1 14 14 ILE HD11 H 1 0.899 0.002 . 1 . . . . . 14 ILE QD1 . 51536 2 159 . 1 . 1 14 14 ILE HD12 H 1 0.899 0.002 . 1 . . . . . 14 ILE QD1 . 51536 2 160 . 1 . 1 14 14 ILE HD13 H 1 0.899 0.002 . 1 . . . . . 14 ILE QD1 . 51536 2 161 . 1 . 1 14 14 ILE CA C 13 64.409 0.000 . 1 . . . . . 14 ILE CA . 51536 2 162 . 1 . 1 14 14 ILE CB C 13 37.291 0.000 . 1 . . . . . 14 ILE CB . 51536 2 163 . 1 . 1 14 14 ILE CG1 C 13 29.060 0.000 . 1 . . . . . 14 ILE CG1 . 51536 2 164 . 1 . 1 14 14 ILE CG2 C 13 17.983 0.000 . 1 . . . . . 14 ILE CG2 . 51536 2 165 . 1 . 1 14 14 ILE CD1 C 13 12.757 0.000 . 1 . . . . . 14 ILE CD1 . 51536 2 166 . 1 . 1 15 15 LYS H H 1 7.963 0.003 . 1 . . . . . 15 LYS H . 51536 2 167 . 1 . 1 15 15 LYS HA H 1 3.941 0.004 . 1 . . . . . 15 LYS HA . 51536 2 168 . 1 . 1 15 15 LYS HB2 H 1 1.898 0.000 . 2 . . . . . 15 LYS HB2 . 51536 2 169 . 1 . 1 15 15 LYS HB3 H 1 1.898 0.000 . 2 . . . . . 15 LYS HB3 . 51536 2 170 . 1 . 1 15 15 LYS HD2 H 1 1.704 0.000 . 2 . . . . . 15 LYS HD2 . 51536 2 171 . 1 . 1 15 15 LYS HD3 H 1 1.704 0.000 . 2 . . . . . 15 LYS HD3 . 51536 2 172 . 1 . 1 15 15 LYS HE2 H 1 2.975 0.004 . 2 . . . . . 15 LYS HE2 . 51536 2 173 . 1 . 1 15 15 LYS HE3 H 1 2.975 0.004 . 2 . . . . . 15 LYS HE3 . 51536 2 174 . 1 . 1 15 15 LYS CA C 13 60.059 0.000 . 1 . . . . . 15 LYS CA . 51536 2 175 . 1 . 1 15 15 LYS CE C 13 42.116 0.000 . 1 . . . . . 15 LYS CE . 51536 2 176 . 1 . 1 16 16 LYS H H 1 7.582 0.002 . 1 . . . . . 16 LYS H . 51536 2 177 . 1 . 1 16 16 LYS HA H 1 4.054 0.003 . 1 . . . . . 16 LYS HA . 51536 2 178 . 1 . 1 16 16 LYS HB3 H 1 1.853 0.002 . 2 . . . . . 16 LYS HB3 . 51536 2 179 . 1 . 1 16 16 LYS CA C 13 59.338 0.000 . 1 . . . . . 16 LYS CA . 51536 2 180 . 1 . 1 17 17 LEU H H 1 8.095 0.001 . 1 . . . . . 17 LEU H . 51536 2 181 . 1 . 1 17 17 LEU HA H 1 3.954 0.002 . 1 . . . . . 17 LEU HA . 51536 2 182 . 1 . 1 17 17 LEU HB2 H 1 1.525 0.004 . 2 . . . . . 17 LEU HB2 . 51536 2 183 . 1 . 1 17 17 LEU HB3 H 1 1.586 0.007 . 2 . . . . . 17 LEU HB3 . 51536 2 184 . 1 . 1 17 17 LEU HG H 1 1.556 0.005 . 1 . . . . . 17 LEU HG . 51536 2 185 . 1 . 1 17 17 LEU HD11 H 1 0.794 0.000 . 2 . . . . . 17 LEU QD1 . 51536 2 186 . 1 . 1 17 17 LEU HD12 H 1 0.794 0.000 . 2 . . . . . 17 LEU QD1 . 51536 2 187 . 1 . 1 17 17 LEU HD13 H 1 0.794 0.000 . 2 . . . . . 17 LEU QD1 . 51536 2 188 . 1 . 1 17 17 LEU HD21 H 1 0.807 0.002 . 2 . . . . . 17 LEU QD2 . 51536 2 189 . 1 . 1 17 17 LEU HD22 H 1 0.807 0.002 . 2 . . . . . 17 LEU QD2 . 51536 2 190 . 1 . 1 17 17 LEU HD23 H 1 0.807 0.002 . 2 . . . . . 17 LEU QD2 . 51536 2 191 . 1 . 1 17 17 LEU CA C 13 57.722 0.000 . 1 . . . . . 17 LEU CA . 51536 2 192 . 1 . 1 17 17 LEU CB C 13 42.041 0.006 . 1 . . . . . 17 LEU CB . 51536 2 193 . 1 . 1 17 17 LEU CG C 13 26.903 0.000 . 1 . . . . . 17 LEU CG . 51536 2 194 . 1 . 1 17 17 LEU CD1 C 13 24.711 0.000 . 1 . . . . . 17 LEU CD1 . 51536 2 195 . 1 . 1 17 17 LEU CD2 C 13 24.764 0.000 . 1 . . . . . 17 LEU CD2 . 51536 2 196 . 1 . 1 18 18 ARG H H 1 8.471 0.003 . 1 . . . . . 18 ARG H . 51536 2 197 . 1 . 1 18 18 ARG HA H 1 3.798 0.002 . 1 . . . . . 18 ARG HA . 51536 2 198 . 1 . 1 18 18 ARG HB2 H 1 1.889 0.003 . 2 . . . . . 18 ARG HB2 . 51536 2 199 . 1 . 1 18 18 ARG HB3 H 1 2.024 0.004 . 2 . . . . . 18 ARG HB3 . 51536 2 200 . 1 . 1 18 18 ARG HG2 H 1 1.642 0.002 . 2 . . . . . 18 ARG HG2 . 51536 2 201 . 1 . 1 18 18 ARG HG3 H 1 1.741 0.004 . 2 . . . . . 18 ARG HG3 . 51536 2 202 . 1 . 1 18 18 ARG HD2 H 1 3.171 0.006 . 2 . . . . . 18 ARG HD2 . 51536 2 203 . 1 . 1 18 18 ARG HD3 H 1 3.171 0.006 . 2 . . . . . 18 ARG HD3 . 51536 2 204 . 1 . 1 18 18 ARG HE H 1 7.625 0.000 . 1 . . . . . 18 ARG HE . 51536 2 205 . 1 . 1 18 18 ARG CA C 13 60.201 0.000 . 1 . . . . . 18 ARG CA . 51536 2 206 . 1 . 1 18 18 ARG CB C 13 30.250 0.006 . 1 . . . . . 18 ARG CB . 51536 2 207 . 1 . 1 18 18 ARG CG C 13 27.755 0.006 . 1 . . . . . 18 ARG CG . 51536 2 208 . 1 . 1 18 18 ARG CD C 13 43.875 0.000 . 1 . . . . . 18 ARG CD . 51536 2 209 . 1 . 1 19 19 LYS H H 1 7.681 0.001 . 1 . . . . . 19 LYS H . 51536 2 210 . 1 . 1 19 19 LYS HA H 1 4.130 0.004 . 1 . . . . . 19 LYS HA . 51536 2 211 . 1 . 1 19 19 LYS HB2 H 1 1.952 0.002 . 2 . . . . . 19 LYS HB2 . 51536 2 212 . 1 . 1 19 19 LYS HB3 H 1 1.952 0.002 . 2 . . . . . 19 LYS HB3 . 51536 2 213 . 1 . 1 19 19 LYS HG2 H 1 1.504 0.000 . 2 . . . . . 19 LYS HG2 . 51536 2 214 . 1 . 1 19 19 LYS HG3 H 1 1.504 0.000 . 2 . . . . . 19 LYS HG3 . 51536 2 215 . 1 . 1 19 19 LYS HD2 H 1 1.607 0.000 . 2 . . . . . 19 LYS HD2 . 51536 2 216 . 1 . 1 19 19 LYS HD3 H 1 1.607 0.000 . 2 . . . . . 19 LYS HD3 . 51536 2 217 . 1 . 1 19 19 LYS HE2 H 1 3.006 0.000 . 2 . . . . . 19 LYS HE2 . 51536 2 218 . 1 . 1 19 19 LYS HE3 H 1 3.006 0.000 . 2 . . . . . 19 LYS HE3 . 51536 2 219 . 1 . 1 19 19 LYS CA C 13 59.077 0.000 . 1 . . . . . 19 LYS CA . 51536 2 220 . 1 . 1 20 20 LYS H H 1 7.852 0.003 . 1 . . . . . 20 LYS H . 51536 2 221 . 1 . 1 20 20 LYS HA H 1 4.169 0.000 . 1 . . . . . 20 LYS HA . 51536 2 222 . 1 . 1 20 20 LYS HB2 H 1 1.992 0.000 . 2 . . . . . 20 LYS HB2 . 51536 2 223 . 1 . 1 20 20 LYS HB3 H 1 1.992 0.000 . 2 . . . . . 20 LYS HB3 . 51536 2 224 . 1 . 1 20 20 LYS HE2 H 1 2.983 0.000 . 2 . . . . . 20 LYS HE2 . 51536 2 225 . 1 . 1 20 20 LYS HE3 H 1 2.983 0.000 . 2 . . . . . 20 LYS HE3 . 51536 2 226 . 1 . 1 20 20 LYS CA C 13 58.684 0.000 . 1 . . . . . 20 LYS CA . 51536 2 227 . 1 . 1 21 21 VAL H H 1 8.173 0.007 . 1 . . . . . 21 VAL H . 51536 2 228 . 1 . 1 21 21 VAL HA H 1 3.918 0.006 . 1 . . . . . 21 VAL HA . 51536 2 229 . 1 . 1 21 21 VAL HB H 1 2.223 0.002 . 1 . . . . . 21 VAL HB . 51536 2 230 . 1 . 1 21 21 VAL HG11 H 1 0.953 0.003 . 2 . . . . . 21 VAL QG1 . 51536 2 231 . 1 . 1 21 21 VAL HG12 H 1 0.953 0.003 . 2 . . . . . 21 VAL QG1 . 51536 2 232 . 1 . 1 21 21 VAL HG13 H 1 0.953 0.003 . 2 . . . . . 21 VAL QG1 . 51536 2 233 . 1 . 1 21 21 VAL HG21 H 1 1.016 0.002 . 2 . . . . . 21 VAL QG2 . 51536 2 234 . 1 . 1 21 21 VAL HG22 H 1 1.016 0.002 . 2 . . . . . 21 VAL QG2 . 51536 2 235 . 1 . 1 21 21 VAL HG23 H 1 1.016 0.002 . 2 . . . . . 21 VAL QG2 . 51536 2 236 . 1 . 1 21 21 VAL CA C 13 64.760 0.000 . 1 . . . . . 21 VAL CA . 51536 2 237 . 1 . 1 21 21 VAL CB C 13 32.139 0.000 . 1 . . . . . 21 VAL CB . 51536 2 238 . 1 . 1 21 21 VAL CG1 C 13 21.789 0.000 . 1 . . . . . 21 VAL CG1 . 51536 2 239 . 1 . 1 21 21 VAL CG2 C 13 22.100 0.000 . 1 . . . . . 21 VAL CG2 . 51536 2 240 . 1 . 1 22 22 SER HA H 1 4.114 0.002 . 1 . . . . . 22 SER HA . 51536 2 241 . 1 . 1 22 22 SER HB2 H 1 4.107 0.000 . 2 . . . . . 22 SER HB2 . 51536 2 242 . 1 . 1 22 22 SER HB3 H 1 4.019 0.003 . 2 . . . . . 22 SER HB3 . 51536 2 243 . 1 . 1 22 22 SER CA C 13 61.719 0.000 . 1 . . . . . 22 SER CA . 51536 2 244 . 1 . 1 22 22 SER CB C 13 63.484 0.010 . 1 . . . . . 22 SER CB . 51536 2 245 . 1 . 1 23 23 LYS H H 1 7.818 0.001 . 1 . . . . . 23 LYS H . 51536 2 246 . 1 . 1 23 23 LYS HA H 1 4.173 0.005 . 1 . . . . . 23 LYS HA . 51536 2 247 . 1 . 1 23 23 LYS HE2 H 1 2.983 0.000 . 2 . . . . . 23 LYS HE2 . 51536 2 248 . 1 . 1 23 23 LYS HE3 H 1 2.983 0.000 . 2 . . . . . 23 LYS HE3 . 51536 2 249 . 1 . 1 23 23 LYS CA C 13 58.684 0.000 . 1 . . . . . 23 LYS CA . 51536 2 250 . 1 . 1 24 24 LYS H H 1 8.131 0.000 . 1 . . . . . 24 LYS H . 51536 2 251 . 1 . 1 24 24 LYS HA H 1 4.148 0.002 . 1 . . . . . 24 LYS HA . 51536 2 252 . 1 . 1 24 24 LYS CA C 13 58.690 0.000 . 1 . . . . . 24 LYS CA . 51536 2 253 . 1 . 1 25 25 VAL H H 1 8.159 0.008 . 1 . . . . . 25 VAL H . 51536 2 254 . 1 . 1 25 25 VAL HA H 1 3.797 0.002 . 1 . . . . . 25 VAL HA . 51536 2 255 . 1 . 1 25 25 VAL HB H 1 2.266 0.004 . 1 . . . . . 25 VAL HB . 51536 2 256 . 1 . 1 25 25 VAL HG11 H 1 1.014 0.002 . 2 . . . . . 25 VAL QG1 . 51536 2 257 . 1 . 1 25 25 VAL HG12 H 1 1.014 0.002 . 2 . . . . . 25 VAL QG1 . 51536 2 258 . 1 . 1 25 25 VAL HG13 H 1 1.014 0.002 . 2 . . . . . 25 VAL QG1 . 51536 2 259 . 1 . 1 25 25 VAL HG21 H 1 1.087 0.003 . 2 . . . . . 25 VAL QG2 . 51536 2 260 . 1 . 1 25 25 VAL HG22 H 1 1.087 0.003 . 2 . . . . . 25 VAL QG2 . 51536 2 261 . 1 . 1 25 25 VAL HG23 H 1 1.087 0.003 . 2 . . . . . 25 VAL QG2 . 51536 2 262 . 1 . 1 25 25 VAL CA C 13 66.320 0.000 . 1 . . . . . 25 VAL CA . 51536 2 263 . 1 . 1 25 25 VAL CB C 13 31.898 0.000 . 1 . . . . . 25 VAL CB . 51536 2 264 . 1 . 1 25 25 VAL CG1 C 13 22.100 0.000 . 1 . . . . . 25 VAL CG1 . 51536 2 265 . 1 . 1 25 25 VAL CG2 C 13 22.979 0.000 . 1 . . . . . 25 VAL CG2 . 51536 2 266 . 1 . 1 26 26 LYS H H 1 8.120 0.003 . 1 . . . . . 26 LYS H . 51536 2 267 . 1 . 1 26 26 LYS HA H 1 4.012 0.003 . 1 . . . . . 26 LYS HA . 51536 2 268 . 1 . 1 26 26 LYS HE2 H 1 2.954 0.000 . 2 . . . . . 26 LYS HE2 . 51536 2 269 . 1 . 1 26 26 LYS HE3 H 1 2.954 0.000 . 2 . . . . . 26 LYS HE3 . 51536 2 270 . 1 . 1 26 26 LYS CA C 13 60.579 0.000 . 1 . . . . . 26 LYS CA . 51536 2 271 . 1 . 1 27 27 LYS H H 1 7.818 0.002 . 1 . . . . . 27 LYS H . 51536 2 272 . 1 . 1 27 27 LYS HA H 1 4.056 0.005 . 1 . . . . . 27 LYS HA . 51536 2 273 . 1 . 1 27 27 LYS HB2 H 1 1.941 0.000 . 2 . . . . . 27 LYS HB2 . 51536 2 274 . 1 . 1 27 27 LYS HB3 H 1 1.941 0.000 . 2 . . . . . 27 LYS HB3 . 51536 2 275 . 1 . 1 27 27 LYS HE2 H 1 2.962 0.000 . 2 . . . . . 27 LYS HE2 . 51536 2 276 . 1 . 1 27 27 LYS HE3 H 1 2.962 0.000 . 2 . . . . . 27 LYS HE3 . 51536 2 277 . 1 . 1 27 27 LYS CA C 13 59.749 0.000 . 1 . . . . . 27 LYS CA . 51536 2 278 . 1 . 1 28 28 PHE H H 1 7.981 0.002 . 1 . . . . . 28 PHE H . 51536 2 279 . 1 . 1 28 28 PHE HA H 1 4.315 0.003 . 1 . . . . . 28 PHE HA . 51536 2 280 . 1 . 1 28 28 PHE HB2 H 1 3.184 0.002 . 2 . . . . . 28 PHE HB2 . 51536 2 281 . 1 . 1 28 28 PHE HB3 H 1 3.184 0.002 . 2 . . . . . 28 PHE HB3 . 51536 2 282 . 1 . 1 28 28 PHE HD1 H 1 7.027 0.001 . 1 . . . . . 28 PHE HD1 . 51536 2 283 . 1 . 1 28 28 PHE HD2 H 1 7.027 0.001 . 1 . . . . . 28 PHE HD2 . 51536 2 284 . 1 . 1 28 28 PHE HE1 H 1 7.161 0.004 . 1 . . . . . 28 PHE HE1 . 51536 2 285 . 1 . 1 28 28 PHE HE2 H 1 7.161 0.004 . 1 . . . . . 28 PHE HE2 . 51536 2 286 . 1 . 1 28 28 PHE HZ H 1 7.156 0.000 . 1 . . . . . 28 PHE HZ . 51536 2 287 . 1 . 1 28 28 PHE CA C 13 60.964 0.000 . 1 . . . . . 28 PHE CA . 51536 2 288 . 1 . 1 28 28 PHE CB C 13 39.400 0.000 . 1 . . . . . 28 PHE CB . 51536 2 289 . 1 . 1 28 28 PHE CD1 C 13 131.806 0.000 . 1 . . . . . 28 PHE CD1 . 51536 2 290 . 1 . 1 28 28 PHE CD2 C 13 131.806 0.000 . 1 . . . . . 28 PHE CD2 . 51536 2 291 . 1 . 1 28 28 PHE CE1 C 13 131.155 0.000 . 1 . . . . . 28 PHE CE1 . 51536 2 292 . 1 . 1 28 28 PHE CE2 C 13 131.155 0.000 . 1 . . . . . 28 PHE CE2 . 51536 2 293 . 1 . 1 28 28 PHE CZ C 13 129.631 0.000 . 1 . . . . . 28 PHE CZ . 51536 2 294 . 1 . 1 29 29 PHE H H 1 8.326 0.002 . 1 . . . . . 29 PHE H . 51536 2 295 . 1 . 1 29 29 PHE HA H 1 4.313 0.004 . 1 . . . . . 29 PHE HA . 51536 2 296 . 1 . 1 29 29 PHE HB2 H 1 3.180 0.004 . 2 . . . . . 29 PHE HB2 . 51536 2 297 . 1 . 1 29 29 PHE HB3 H 1 3.301 0.003 . 2 . . . . . 29 PHE HB3 . 51536 2 298 . 1 . 1 29 29 PHE HD1 H 1 7.376 0.002 . 1 . . . . . 29 PHE HD1 . 51536 2 299 . 1 . 1 29 29 PHE HD2 H 1 7.376 0.002 . 1 . . . . . 29 PHE HD2 . 51536 2 300 . 1 . 1 29 29 PHE HE1 H 1 7.273 0.002 . 1 . . . . . 29 PHE HE1 . 51536 2 301 . 1 . 1 29 29 PHE HE2 H 1 7.273 0.002 . 1 . . . . . 29 PHE HE2 . 51536 2 302 . 1 . 1 29 29 PHE HZ H 1 7.196 0.005 . 1 . . . . . 29 PHE HZ . 51536 2 303 . 1 . 1 29 29 PHE CA C 13 60.964 0.000 . 1 . . . . . 29 PHE CA . 51536 2 304 . 1 . 1 29 29 PHE CB C 13 39.157 0.014 . 1 . . . . . 29 PHE CB . 51536 2 305 . 1 . 1 29 29 PHE CD1 C 13 131.731 0.000 . 1 . . . . . 29 PHE CD1 . 51536 2 306 . 1 . 1 29 29 PHE CD2 C 13 131.731 0.000 . 1 . . . . . 29 PHE CD2 . 51536 2 307 . 1 . 1 29 29 PHE CE1 C 13 131.069 0.000 . 1 . . . . . 29 PHE CE1 . 51536 2 308 . 1 . 1 29 29 PHE CE2 C 13 131.069 0.000 . 1 . . . . . 29 PHE CE2 . 51536 2 309 . 1 . 1 29 29 PHE CZ C 13 129.302 0.000 . 1 . . . . . 29 PHE CZ . 51536 2 310 . 1 . 1 30 30 LYS H H 1 7.931 0.004 . 1 . . . . . 30 LYS H . 51536 2 311 . 1 . 1 30 30 LYS HA H 1 4.068 0.004 . 1 . . . . . 30 LYS HA . 51536 2 312 . 1 . 1 30 30 LYS HE2 H 1 3.023 0.000 . 2 . . . . . 30 LYS HE2 . 51536 2 313 . 1 . 1 30 30 LYS HE3 H 1 3.023 0.000 . 2 . . . . . 30 LYS HE3 . 51536 2 314 . 1 . 1 30 30 LYS CA C 13 58.972 0.000 . 1 . . . . . 30 LYS CA . 51536 2 315 . 1 . 1 31 31 LYS H H 1 7.595 0.001 . 1 . . . . . 31 LYS H . 51536 2 316 . 1 . 1 31 31 LYS HA H 1 4.079 0.003 . 1 . . . . . 31 LYS HA . 51536 2 317 . 1 . 1 31 31 LYS HG2 H 1 1.212 0.001 . 2 . . . . . 31 LYS HG2 . 51536 2 318 . 1 . 1 31 31 LYS HG3 H 1 1.270 0.003 . 2 . . . . . 31 LYS HG3 . 51536 2 319 . 1 . 1 31 31 LYS HD2 H 1 1.547 0.002 . 2 . . . . . 31 LYS HD2 . 51536 2 320 . 1 . 1 31 31 LYS HD3 H 1 1.547 0.002 . 2 . . . . . 31 LYS HD3 . 51536 2 321 . 1 . 1 31 31 LYS HE2 H 1 2.857 0.002 . 2 . . . . . 31 LYS HE2 . 51536 2 322 . 1 . 1 31 31 LYS HE3 H 1 2.857 0.002 . 2 . . . . . 31 LYS HE3 . 51536 2 323 . 1 . 1 31 31 LYS HZ1 H 1 7.638 0.000 . 1 . . . . . 31 LYS HZ1 . 51536 2 324 . 1 . 1 31 31 LYS HZ2 H 1 7.638 0.000 . 1 . . . . . 31 LYS HZ2 . 51536 2 325 . 1 . 1 31 31 LYS HZ3 H 1 7.638 0.000 . 1 . . . . . 31 LYS HZ3 . 51536 2 326 . 1 . 1 31 31 LYS CA C 13 57.868 0.000 . 1 . . . . . 31 LYS CA . 51536 2 327 . 1 . 1 31 31 LYS CG C 13 26.167 2.151 . 1 . . . . . 31 LYS CG . 51536 2 328 . 1 . 1 31 31 LYS CE C 13 42.010 0.000 . 1 . . . . . 31 LYS CE . 51536 2 329 . 1 . 1 32 32 PHE H H 1 7.764 0.003 . 1 . . . . . 32 PHE H . 51536 2 330 . 1 . 1 32 32 PHE HA H 1 4.409 0.001 . 1 . . . . . 32 PHE HA . 51536 2 331 . 1 . 1 32 32 PHE HB2 H 1 2.807 0.003 . 2 . . . . . 32 PHE HB2 . 51536 2 332 . 1 . 1 32 32 PHE HB3 H 1 3.098 0.004 . 2 . . . . . 32 PHE HB3 . 51536 2 333 . 1 . 1 32 32 PHE HD1 H 1 7.189 0.000 . 1 . . . . . 32 PHE HD1 . 51536 2 334 . 1 . 1 32 32 PHE HD2 H 1 7.189 0.000 . 1 . . . . . 32 PHE HD2 . 51536 2 335 . 1 . 1 32 32 PHE HE1 H 1 7.161 0.003 . 1 . . . . . 32 PHE HE1 . 51536 2 336 . 1 . 1 32 32 PHE HE2 H 1 7.161 0.003 . 1 . . . . . 32 PHE HE2 . 51536 2 337 . 1 . 1 32 32 PHE HZ H 1 7.162 0.000 . 1 . . . . . 32 PHE HZ . 51536 2 338 . 1 . 1 32 32 PHE CA C 13 58.948 0.000 . 1 . . . . . 32 PHE CA . 51536 2 339 . 1 . 1 32 32 PHE CB C 13 39.779 0.008 . 1 . . . . . 32 PHE CB . 51536 2 340 . 1 . 1 32 32 PHE CD1 C 13 131.920 0.000 . 1 . . . . . 32 PHE CD1 . 51536 2 341 . 1 . 1 32 32 PHE CD2 C 13 131.920 0.000 . 1 . . . . . 32 PHE CD2 . 51536 2 342 . 1 . 1 32 32 PHE CE1 C 13 131.155 0.000 . 1 . . . . . 32 PHE CE1 . 51536 2 343 . 1 . 1 32 32 PHE CE2 C 13 131.155 0.000 . 1 . . . . . 32 PHE CE2 . 51536 2 344 . 1 . 1 32 32 PHE CZ C 13 129.382 0.000 . 1 . . . . . 32 PHE CZ . 51536 2 345 . 1 . 1 33 33 ARG H H 1 7.851 0.002 . 1 . . . . . 33 ARG H . 51536 2 346 . 1 . 1 33 33 ARG HA H 1 4.220 0.002 . 1 . . . . . 33 ARG HA . 51536 2 347 . 1 . 1 33 33 ARG HB2 H 1 1.719 0.002 . 2 . . . . . 33 ARG HB2 . 51536 2 348 . 1 . 1 33 33 ARG HB3 H 1 1.848 0.003 . 2 . . . . . 33 ARG HB3 . 51536 2 349 . 1 . 1 33 33 ARG HG2 H 1 1.581 0.001 . 2 . . . . . 33 ARG HG2 . 51536 2 350 . 1 . 1 33 33 ARG HG3 H 1 1.581 0.001 . 2 . . . . . 33 ARG HG3 . 51536 2 351 . 1 . 1 33 33 ARG HD2 H 1 3.135 0.002 . 2 . . . . . 33 ARG HD2 . 51536 2 352 . 1 . 1 33 33 ARG HD3 H 1 3.135 0.002 . 2 . . . . . 33 ARG HD3 . 51536 2 353 . 1 . 1 33 33 ARG HE H 1 7.461 0.001 . 1 . . . . . 33 ARG HE . 51536 2 354 . 1 . 1 33 33 ARG CA C 13 56.347 0.000 . 1 . . . . . 33 ARG CA . 51536 2 355 . 1 . 1 33 33 ARG CB C 13 30.596 0.007 . 1 . . . . . 33 ARG CB . 51536 2 356 . 1 . 1 33 33 ARG CG C 13 27.160 0.000 . 1 . . . . . 33 ARG CG . 51536 2 357 . 1 . 1 33 33 ARG CD C 13 43.464 0.000 . 1 . . . . . 33 ARG CD . 51536 2 358 . 1 . 1 34 34 LYS H H 1 8.028 0.002 . 1 . . . . . 34 LYS H . 51536 2 359 . 1 . 1 34 34 LYS HA H 1 4.212 0.002 . 1 . . . . . 34 LYS HA . 51536 2 360 . 1 . 1 34 34 LYS HB2 H 1 1.798 0.002 . 2 . . . . . 34 LYS HB2 . 51536 2 361 . 1 . 1 34 34 LYS HB3 H 1 1.860 0.003 . 2 . . . . . 34 LYS HB3 . 51536 2 362 . 1 . 1 34 34 LYS HG2 H 1 1.450 0.000 . 2 . . . . . 34 LYS HG2 . 51536 2 363 . 1 . 1 34 34 LYS HG3 H 1 1.486 0.006 . 2 . . . . . 34 LYS HG3 . 51536 2 364 . 1 . 1 34 34 LYS HD2 H 1 1.698 0.002 . 2 . . . . . 34 LYS HD2 . 51536 2 365 . 1 . 1 34 34 LYS HD3 H 1 1.698 0.002 . 2 . . . . . 34 LYS HD3 . 51536 2 366 . 1 . 1 34 34 LYS HE2 H 1 3.006 0.002 . 2 . . . . . 34 LYS HE2 . 51536 2 367 . 1 . 1 34 34 LYS HE3 H 1 3.006 0.002 . 2 . . . . . 34 LYS HE3 . 51536 2 368 . 1 . 1 34 34 LYS HZ1 H 1 7.583 0.000 . 1 . . . . . 34 LYS HZ1 . 51536 2 369 . 1 . 1 34 34 LYS HZ2 H 1 7.583 0.000 . 1 . . . . . 34 LYS HZ2 . 51536 2 370 . 1 . 1 34 34 LYS HZ3 H 1 7.583 0.000 . 1 . . . . . 34 LYS HZ3 . 51536 2 371 . 1 . 1 34 34 LYS CA C 13 56.496 0.000 . 1 . . . . . 34 LYS CA . 51536 2 372 . 1 . 1 34 34 LYS CB C 13 32.992 0.002 . 1 . . . . . 34 LYS CB . 51536 2 373 . 1 . 1 34 34 LYS CG C 13 24.880 0.009 . 1 . . . . . 34 LYS CG . 51536 2 374 . 1 . 1 34 34 LYS CD C 13 29.469 0.000 . 1 . . . . . 34 LYS CD . 51536 2 375 . 1 . 1 34 34 LYS CE C 13 42.142 0.000 . 1 . . . . . 34 LYS CE . 51536 2 376 . 1 . 1 35 35 NH2 HN1 H 1 7.103 0.000 . 2 . . . . . 35 NH2 HN1 . 51536 2 377 . 1 . 1 35 35 NH2 HN2 H 1 7.483 0.000 . 2 . . . . . 35 NH2 HN2 . 51536 2 stop_ save_