data_51537 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51537 _Entry.Title ; 1H and 13C chemical shifts for retroenantio Ctn[15-34] 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 segment 15-34 from 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 51537 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51537 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 182 51537 '1H chemical shifts' 394 51537 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 . 51537 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25363 Crotalicidin 51537 BMRB 25366 'crotalicidin Nt' 51537 BMRB 25370 'Crotalicidin Ct' 51537 BMRB 51536 'Crotalicidin retroenantio' 51537 PDB 2MWT 'BMRB Entry Tracking System' 51537 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51537 _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. . . 51537 1 2 Clara Perez-Peinado C. . . . 51537 1 3 Beatriz 'de la Torre' B. G. . . 51537 1 4 Xavier Mayol X. . . . 51537 1 5 Hector Zamora-Carreras H. . . . 51537 1 6 'M Angeles' Jimenez M. A. . . 51537 1 7 Gandhi Radis-Baptista G. . . . 51537 1 8 David Andreu D. . . . 51537 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 51537 _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 . . . . 51537 2 2 Sira Defaus . . . . 51537 2 3 Clara Perez-Peinado . . . . 51537 2 4 Daniel Sandin . . . . 51537 2 5 Marc Torrent . . . . 51537 2 6 'M. Angeles' Jimenez . . . . 51537 2 7 David Andreu . . . . 51537 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' 51537 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51537 _Assembly.ID 1 _Assembly.Name 'Ctn[15-34] 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[15-34] retroenantio' 1 $entity_1 . . yes native no no . . . 51537 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51537 _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 X ; _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 21 _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 2371.10 _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 . 51537 1 2 . PRO . 51537 1 3 . ILE . 51537 1 4 . THR . 51537 1 5 . VAL . 51537 1 6 . GLY . 51537 1 7 . ILE . 51537 1 8 . VAL . 51537 1 9 . MET . 51537 1 10 . PRO . 51537 1 11 . LYS . 51537 1 12 . LYS . 51537 1 13 . PHE . 51537 1 14 . ILE . 51537 1 15 . LYS . 51537 1 16 . LYS . 51537 1 17 . LEU . 51537 1 18 . ARG . 51537 1 19 . LYS . 51537 1 20 . LYS . 51537 1 21 . NH2 . 51537 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 51537 1 . PRO 2 2 51537 1 . ILE 3 3 51537 1 . THR 4 4 51537 1 . VAL 5 5 51537 1 . GLY 6 6 51537 1 . ILE 7 7 51537 1 . VAL 8 8 51537 1 . MET 9 9 51537 1 . PRO 10 10 51537 1 . LYS 11 11 51537 1 . LYS 12 12 51537 1 . PHE 13 13 51537 1 . ILE 14 14 51537 1 . LYS 15 15 51537 1 . LYS 16 16 51537 1 . LEU 17 17 51537 1 . ARG 18 18 51537 1 . LYS 19 19 51537 1 . LYS 20 20 51537 1 . NH2 21 21 51537 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 51537 _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 . . . . . . . . . . . . . 51537 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 51537 _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' . . . . . . . . . . . . . . . . 51537 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 51537 _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 51537 NH2 N SMILES ACDLabs 10.04 51537 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51537 NH2 [NH2] SMILES CACTVS 3.341 51537 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51537 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51537 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51537 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 51537 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 . 51537 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51537 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51537 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 . 51537 NH2 2 . SING N HN2 N N 2 . 51537 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51537 _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[15-34] retroenantio' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51537 1 2 DPC '[U-98% 2H]' . . . . . . 30 . . mM . . . . 51537 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51537 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 51537 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . '% v/v' . . . . 51537 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 51537 _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 51537 1 pH 3.0 . pH 51537 1 pressure 1 . atm 51537 1 temperature 298 . K 51537 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 51537 _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 51537 2 pH 3.0 . pH 51537 2 pressure 1 . atm 51537 2 temperature 308 . K 51537 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51537 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51537 1 'data analysis' . 51537 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51537 _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 . 51537 2 processing . 51537 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51537 _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' . 51537 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51537 _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' . 51537 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 51537 _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 51537 _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 . . . . . . . . . . . . . . . . . 51537 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 6 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51537 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 51537 _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 . . . . . 51537 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51537 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 51537 _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' . . . 51537 1 2 '2D 1H-1H TOCSY' . . . 51537 1 3 '2D 1H-1H NOESY' . . . 51537 1 4 '2D 1H-13C HSQC aliphatic' . . . 51537 1 5 '2D 1H-13C HSQC aromatic' . . . 51537 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 . . 51537 1 2 $software_2 . . 51537 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 4.506 0.002 . 1 . . . . . 1 PHE HA . 51537 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.263 0.002 . 2 . . . . . 1 PHE HB2 . 51537 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.263 0.002 . 2 . . . . . 1 PHE HB3 . 51537 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.476 0.002 . 1 . . . . . 1 PHE HD1 . 51537 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.476 0.002 . 1 . . . . . 1 PHE HD2 . 51537 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.343 0.002 . 1 . . . . . 1 PHE HE1 . 51537 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.343 0.002 . 1 . . . . . 1 PHE HE2 . 51537 1 8 . 1 . 1 1 1 PHE HZ H 1 7.264 0.003 . 1 . . . . . 1 PHE HZ . 51537 1 9 . 1 . 1 1 1 PHE CA C 13 56.076 0.000 . 1 . . . . . 1 PHE CA . 51537 1 10 . 1 . 1 1 1 PHE CB C 13 39.238 0.000 . 1 . . . . . 1 PHE CB . 51537 1 11 . 1 . 1 1 1 PHE CD1 C 13 132.667 0.000 . 1 . . . . . 1 PHE CD1 . 51537 1 12 . 1 . 1 1 1 PHE CD2 C 13 132.667 0.000 . 1 . . . . . 1 PHE CD2 . 51537 1 13 . 1 . 1 1 1 PHE CE1 C 13 131.650 0.000 . 1 . . . . . 1 PHE CE1 . 51537 1 14 . 1 . 1 1 1 PHE CE2 C 13 131.650 0.000 . 1 . . . . . 1 PHE CE2 . 51537 1 15 . 1 . 1 1 1 PHE CZ C 13 130.223 0.000 . 1 . . . . . 1 PHE CZ . 51537 1 16 . 1 . 1 2 2 PRO HA H 1 4.514 0.004 . 1 . . . . . 2 PRO HA . 51537 1 17 . 1 . 1 2 2 PRO HB2 H 1 1.844 0.004 . 2 . . . . . 2 PRO HB2 . 51537 1 18 . 1 . 1 2 2 PRO HB3 H 1 2.270 0.004 . 2 . . . . . 2 PRO HB3 . 51537 1 19 . 1 . 1 2 2 PRO HG2 H 1 1.736 0.003 . 2 . . . . . 2 PRO HG2 . 51537 1 20 . 1 . 1 2 2 PRO HG3 H 1 1.906 0.002 . 2 . . . . . 2 PRO HG3 . 51537 1 21 . 1 . 1 2 2 PRO HD2 H 1 2.756 0.008 . 2 . . . . . 2 PRO HD2 . 51537 1 22 . 1 . 1 2 2 PRO HD3 H 1 3.599 0.003 . 2 . . . . . 2 PRO HD3 . 51537 1 23 . 1 . 1 2 2 PRO CA C 13 63.817 0.000 . 1 . . . . . 2 PRO CA . 51537 1 24 . 1 . 1 2 2 PRO CB C 13 32.003 0.008 . 1 . . . . . 2 PRO CB . 51537 1 25 . 1 . 1 2 2 PRO CG C 13 27.458 0.013 . 1 . . . . . 2 PRO CG . 51537 1 26 . 1 . 1 2 2 PRO CD C 13 50.438 0.016 . 1 . . . . . 2 PRO CD . 51537 1 27 . 1 . 1 3 3 ILE H H 1 7.757 0.005 . 1 . . . . . 3 ILE H . 51537 1 28 . 1 . 1 3 3 ILE HA H 1 4.361 0.002 . 1 . . . . . 3 ILE HA . 51537 1 29 . 1 . 1 3 3 ILE HB H 1 1.907 0.005 . 1 . . . . . 3 ILE HB . 51537 1 30 . 1 . 1 3 3 ILE HG12 H 1 1.177 0.006 . 2 . . . . . 3 ILE HG12 . 51537 1 31 . 1 . 1 3 3 ILE HG13 H 1 1.517 0.001 . 2 . . . . . 3 ILE HG13 . 51537 1 32 . 1 . 1 3 3 ILE HG21 H 1 0.949 0.004 . 1 . . . . . 3 ILE QG2 . 51537 1 33 . 1 . 1 3 3 ILE HG22 H 1 0.949 0.004 . 1 . . . . . 3 ILE QG2 . 51537 1 34 . 1 . 1 3 3 ILE HG23 H 1 0.949 0.004 . 1 . . . . . 3 ILE QG2 . 51537 1 35 . 1 . 1 3 3 ILE HD11 H 1 0.889 0.005 . 1 . . . . . 3 ILE QD1 . 51537 1 36 . 1 . 1 3 3 ILE HD12 H 1 0.889 0.005 . 1 . . . . . 3 ILE QD1 . 51537 1 37 . 1 . 1 3 3 ILE HD13 H 1 0.889 0.005 . 1 . . . . . 3 ILE QD1 . 51537 1 38 . 1 . 1 3 3 ILE CA C 13 60.755 0.000 . 1 . . . . . 3 ILE CA . 51537 1 39 . 1 . 1 3 3 ILE CB C 13 39.718 0.000 . 1 . . . . . 3 ILE CB . 51537 1 40 . 1 . 1 3 3 ILE CG1 C 13 27.459 0.007 . 1 . . . . . 3 ILE CG1 . 51537 1 41 . 1 . 1 3 3 ILE CG2 C 13 17.913 0.000 . 1 . . . . . 3 ILE CG2 . 51537 1 42 . 1 . 1 3 3 ILE CD1 C 13 13.420 0.000 . 1 . . . . . 3 ILE CD1 . 51537 1 43 . 1 . 1 4 4 THR H H 1 8.210 0.001 . 1 . . . . . 4 THR H . 51537 1 44 . 1 . 1 4 4 THR HA H 1 4.430 0.002 . 1 . . . . . 4 THR HA . 51537 1 45 . 1 . 1 4 4 THR HB H 1 4.211 0.002 . 1 . . . . . 4 THR HB . 51537 1 46 . 1 . 1 4 4 THR HG21 H 1 1.194 0.002 . 1 . . . . . 4 THR QG2 . 51537 1 47 . 1 . 1 4 4 THR HG22 H 1 1.194 0.002 . 1 . . . . . 4 THR QG2 . 51537 1 48 . 1 . 1 4 4 THR HG23 H 1 1.194 0.002 . 1 . . . . . 4 THR QG2 . 51537 1 49 . 1 . 1 4 4 THR CA C 13 61.726 0.000 . 1 . . . . . 4 THR CA . 51537 1 50 . 1 . 1 4 4 THR CB C 13 69.810 0.000 . 1 . . . . . 4 THR CB . 51537 1 51 . 1 . 1 4 4 THR CG2 C 13 21.665 0.000 . 1 . . . . . 4 THR CG2 . 51537 1 52 . 1 . 1 5 5 VAL H H 1 8.167 0.001 . 1 . . . . . 5 VAL H . 51537 1 53 . 1 . 1 5 5 VAL HA H 1 4.119 0.002 . 1 . . . . . 5 VAL HA . 51537 1 54 . 1 . 1 5 5 VAL HB H 1 2.114 0.007 . 1 . . . . . 5 VAL HB . 51537 1 55 . 1 . 1 5 5 VAL HG11 H 1 0.942 0.000 . 2 . . . . . 5 VAL QG1 . 51537 1 56 . 1 . 1 5 5 VAL HG12 H 1 0.942 0.000 . 2 . . . . . 5 VAL QG1 . 51537 1 57 . 1 . 1 5 5 VAL HG13 H 1 0.942 0.000 . 2 . . . . . 5 VAL QG1 . 51537 1 58 . 1 . 1 5 5 VAL HG21 H 1 0.953 0.003 . 2 . . . . . 5 VAL QG2 . 51537 1 59 . 1 . 1 5 5 VAL HG22 H 1 0.953 0.003 . 2 . . . . . 5 VAL QG2 . 51537 1 60 . 1 . 1 5 5 VAL HG23 H 1 0.953 0.003 . 2 . . . . . 5 VAL QG2 . 51537 1 61 . 1 . 1 5 5 VAL CA C 13 62.700 0.000 . 1 . . . . . 5 VAL CA . 51537 1 62 . 1 . 1 5 5 VAL CB C 13 32.896 0.000 . 1 . . . . . 5 VAL CB . 51537 1 63 . 1 . 1 5 5 VAL CG1 C 13 20.911 0.000 . 1 . . . . . 5 VAL CG1 . 51537 1 64 . 1 . 1 5 5 VAL CG2 C 13 20.898 0.000 . 1 . . . . . 5 VAL CG2 . 51537 1 65 . 1 . 1 6 6 GLY H H 1 8.444 0.001 . 1 . . . . . 6 GLY H . 51537 1 66 . 1 . 1 6 6 GLY HA2 H 1 3.870 0.004 . 2 . . . . . 6 GLY HA2 . 51537 1 67 . 1 . 1 6 6 GLY HA3 H 1 3.998 0.005 . 2 . . . . . 6 GLY HA3 . 51537 1 68 . 1 . 1 6 6 GLY CA C 13 45.572 0.001 . 1 . . . . . 6 GLY CA . 51537 1 69 . 1 . 1 7 7 ILE H H 1 7.819 0.002 . 1 . . . . . 7 ILE H . 51537 1 70 . 1 . 1 7 7 ILE HA H 1 4.182 0.003 . 1 . . . . . 7 ILE HA . 51537 1 71 . 1 . 1 7 7 ILE HB H 1 1.867 0.001 . 1 . . . . . 7 ILE HB . 51537 1 72 . 1 . 1 7 7 ILE HG12 H 1 1.194 0.000 . 2 . . . . . 7 ILE HG12 . 51537 1 73 . 1 . 1 7 7 ILE HG13 H 1 1.472 0.004 . 2 . . . . . 7 ILE HG13 . 51537 1 74 . 1 . 1 7 7 ILE HG21 H 1 0.891 0.003 . 1 . . . . . 7 ILE QG2 . 51537 1 75 . 1 . 1 7 7 ILE HG22 H 1 0.891 0.003 . 1 . . . . . 7 ILE QG2 . 51537 1 76 . 1 . 1 7 7 ILE HG23 H 1 0.891 0.003 . 1 . . . . . 7 ILE QG2 . 51537 1 77 . 1 . 1 7 7 ILE HD11 H 1 0.885 0.000 . 1 . . . . . 7 ILE QD1 . 51537 1 78 . 1 . 1 7 7 ILE HD12 H 1 0.885 0.000 . 1 . . . . . 7 ILE QD1 . 51537 1 79 . 1 . 1 7 7 ILE HD13 H 1 0.885 0.000 . 1 . . . . . 7 ILE QD1 . 51537 1 80 . 1 . 1 7 7 ILE CA C 13 61.231 0.000 . 1 . . . . . 7 ILE CA . 51537 1 81 . 1 . 1 7 7 ILE CB C 13 39.097 0.000 . 1 . . . . . 7 ILE CB . 51537 1 82 . 1 . 1 7 7 ILE CG1 C 13 27.518 0.007 . 1 . . . . . 7 ILE CG1 . 51537 1 83 . 1 . 1 7 7 ILE CG2 C 13 17.736 0.000 . 1 . . . . . 7 ILE CG2 . 51537 1 84 . 1 . 1 7 7 ILE CD1 C 13 13.420 0.000 . 1 . . . . . 7 ILE CD1 . 51537 1 85 . 1 . 1 8 8 VAL H H 1 7.953 0.001 . 1 . . . . . 8 VAL H . 51537 1 86 . 1 . 1 8 8 VAL HA H 1 4.107 0.002 . 1 . . . . . 8 VAL HA . 51537 1 87 . 1 . 1 8 8 VAL HB H 1 2.075 0.004 . 1 . . . . . 8 VAL HB . 51537 1 88 . 1 . 1 8 8 VAL HG11 H 1 0.914 0.005 . 2 . . . . . 8 VAL QG1 . 51537 1 89 . 1 . 1 8 8 VAL HG12 H 1 0.914 0.005 . 2 . . . . . 8 VAL QG1 . 51537 1 90 . 1 . 1 8 8 VAL HG13 H 1 0.914 0.005 . 2 . . . . . 8 VAL QG1 . 51537 1 91 . 1 . 1 8 8 VAL HG21 H 1 0.938 0.007 . 2 . . . . . 8 VAL QG2 . 51537 1 92 . 1 . 1 8 8 VAL HG22 H 1 0.938 0.007 . 2 . . . . . 8 VAL QG2 . 51537 1 93 . 1 . 1 8 8 VAL HG23 H 1 0.938 0.007 . 2 . . . . . 8 VAL QG2 . 51537 1 94 . 1 . 1 8 8 VAL CA C 13 62.417 0.000 . 1 . . . . . 8 VAL CA . 51537 1 95 . 1 . 1 8 8 VAL CB C 13 32.910 0.000 . 1 . . . . . 8 VAL CB . 51537 1 96 . 1 . 1 8 8 VAL CG1 C 13 21.347 0.000 . 1 . . . . . 8 VAL CG1 . 51537 1 97 . 1 . 1 8 8 VAL CG2 C 13 21.476 0.000 . 1 . . . . . 8 VAL CG2 . 51537 1 98 . 1 . 1 9 9 MET H H 1 8.523 0.026 . 1 . . . . . 9 MET H . 51537 1 99 . 1 . 1 9 9 MET HA H 1 4.681 0.006 . 1 . . . . . 9 MET HA . 51537 1 100 . 1 . 1 9 9 MET HB2 H 1 2.015 0.002 . 2 . . . . . 9 MET HB2 . 51537 1 101 . 1 . 1 9 9 MET HB3 H 1 2.079 0.003 . 2 . . . . . 9 MET HB3 . 51537 1 102 . 1 . 1 9 9 MET HG2 H 1 2.563 0.003 . 2 . . . . . 9 MET HG2 . 51537 1 103 . 1 . 1 9 9 MET HG3 H 1 2.612 0.002 . 2 . . . . . 9 MET HG3 . 51537 1 104 . 1 . 1 9 9 MET HE1 H 1 2.059 0.000 . 1 . . . . . 9 MET HE# . 51537 1 105 . 1 . 1 9 9 MET HE2 H 1 2.059 0.000 . 1 . . . . . 9 MET HE# . 51537 1 106 . 1 . 1 9 9 MET HE3 H 1 2.059 0.000 . 1 . . . . . 9 MET HE# . 51537 1 107 . 1 . 1 9 9 MET CB C 13 32.247 0.022 . 1 . . . . . 9 MET CB . 51537 1 108 . 1 . 1 9 9 MET CG C 13 32.463 0.003 . 1 . . . . . 9 MET CG . 51537 1 109 . 1 . 1 9 9 MET CE C 13 17.395 0.000 . 1 . . . . . 9 MET CE . 51537 1 110 . 1 . 1 10 10 PRO HA H 1 4.474 0.004 . 1 . . . . . 10 PRO HA . 51537 1 111 . 1 . 1 10 10 PRO HB2 H 1 1.971 0.003 . 2 . . . . . 10 PRO HB2 . 51537 1 112 . 1 . 1 10 10 PRO HB3 H 1 2.259 0.003 . 2 . . . . . 10 PRO HB3 . 51537 1 113 . 1 . 1 10 10 PRO HG2 H 1 1.964 0.000 . 2 . . . . . 10 PRO HG2 . 51537 1 114 . 1 . 1 10 10 PRO HG3 H 1 2.083 0.003 . 2 . . . . . 10 PRO HG3 . 51537 1 115 . 1 . 1 10 10 PRO HD2 H 1 3.692 0.002 . 2 . . . . . 10 PRO HD2 . 51537 1 116 . 1 . 1 10 10 PRO HD3 H 1 3.897 0.001 . 2 . . . . . 10 PRO HD3 . 51537 1 117 . 1 . 1 10 10 PRO CA C 13 63.760 0.000 . 1 . . . . . 10 PRO CA . 51537 1 118 . 1 . 1 10 10 PRO CB C 13 31.614 0.014 . 1 . . . . . 10 PRO CB . 51537 1 119 . 1 . 1 10 10 PRO CG C 13 27.809 0.002 . 1 . . . . . 10 PRO CG . 51537 1 120 . 1 . 1 10 10 PRO CD C 13 50.632 0.000 . 1 . . . . . 10 PRO CD . 51537 1 121 . 1 . 1 11 11 LYS H H 1 8.389 0.003 . 1 . . . . . 11 LYS H . 51537 1 122 . 1 . 1 11 11 LYS HA H 1 4.023 0.003 . 1 . . . . . 11 LYS HA . 51537 1 123 . 1 . 1 11 11 LYS HB2 H 1 1.771 0.002 . 2 . . . . . 11 LYS HB2 . 51537 1 124 . 1 . 1 11 11 LYS HB3 H 1 1.824 0.005 . 2 . . . . . 11 LYS HB3 . 51537 1 125 . 1 . 1 11 11 LYS HG2 H 1 1.413 0.004 . 2 . . . . . 11 LYS HG2 . 51537 1 126 . 1 . 1 11 11 LYS HG3 H 1 1.543 0.002 . 2 . . . . . 11 LYS HG3 . 51537 1 127 . 1 . 1 11 11 LYS HD2 H 1 1.687 0.007 . 2 . . . . . 11 LYS HD2 . 51537 1 128 . 1 . 1 11 11 LYS HD3 H 1 1.687 0.007 . 2 . . . . . 11 LYS HD3 . 51537 1 129 . 1 . 1 11 11 LYS HE2 H 1 2.970 0.002 . 2 . . . . . 11 LYS HE2 . 51537 1 130 . 1 . 1 11 11 LYS HE3 H 1 2.970 0.002 . 2 . . . . . 11 LYS HE3 . 51537 1 131 . 1 . 1 11 11 LYS CA C 13 58.831 0.000 . 1 . . . . . 11 LYS CA . 51537 1 132 . 1 . 1 11 11 LYS CB C 13 32.916 0.005 . 1 . . . . . 11 LYS CB . 51537 1 133 . 1 . 1 11 11 LYS CG C 13 25.431 0.009 . 1 . . . . . 11 LYS CG . 51537 1 134 . 1 . 1 11 11 LYS CD C 13 29.291 0.000 . 1 . . . . . 11 LYS CD . 51537 1 135 . 1 . 1 11 11 LYS CE C 13 42.085 0.000 . 1 . . . . . 11 LYS CE . 51537 1 136 . 1 . 1 12 12 LYS H H 1 8.345 0.001 . 1 . . . . . 12 LYS H . 51537 1 137 . 1 . 1 12 12 LYS HA H 1 4.094 0.003 . 1 . . . . . 12 LYS HA . 51537 1 138 . 1 . 1 12 12 LYS HB2 H 1 1.760 0.006 . 2 . . . . . 12 LYS HB2 . 51537 1 139 . 1 . 1 12 12 LYS HB3 H 1 1.821 0.006 . 2 . . . . . 12 LYS HB3 . 51537 1 140 . 1 . 1 12 12 LYS HG2 H 1 1.274 0.002 . 2 . . . . . 12 LYS HG2 . 51537 1 141 . 1 . 1 12 12 LYS HG3 H 1 1.364 0.006 . 2 . . . . . 12 LYS HG3 . 51537 1 142 . 1 . 1 12 12 LYS HD2 H 1 1.644 0.006 . 2 . . . . . 12 LYS HD2 . 51537 1 143 . 1 . 1 12 12 LYS HD3 H 1 1.644 0.006 . 2 . . . . . 12 LYS HD3 . 51537 1 144 . 1 . 1 12 12 LYS HE2 H 1 2.908 0.004 . 2 . . . . . 12 LYS HE2 . 51537 1 145 . 1 . 1 12 12 LYS HE3 H 1 2.908 0.004 . 2 . . . . . 12 LYS HE3 . 51537 1 146 . 1 . 1 12 12 LYS HZ1 H 1 7.624 0.004 . 1 . . . . . 12 LYS HZ1 . 51537 1 147 . 1 . 1 12 12 LYS HZ2 H 1 7.624 0.004 . 1 . . . . . 12 LYS HZ2 . 51537 1 148 . 1 . 1 12 12 LYS HZ3 H 1 7.624 0.004 . 1 . . . . . 12 LYS HZ3 . 51537 1 149 . 1 . 1 12 12 LYS CA C 13 58.339 0.000 . 1 . . . . . 12 LYS CA . 51537 1 150 . 1 . 1 12 12 LYS CB C 13 32.611 0.016 . 1 . . . . . 12 LYS CB . 51537 1 151 . 1 . 1 12 12 LYS CG C 13 25.076 0.001 . 1 . . . . . 12 LYS CG . 51537 1 152 . 1 . 1 12 12 LYS CD C 13 29.309 0.000 . 1 . . . . . 12 LYS CD . 51537 1 153 . 1 . 1 12 12 LYS CE C 13 42.050 0.000 . 1 . . . . . 12 LYS CE . 51537 1 154 . 1 . 1 13 13 PHE H H 1 7.996 0.004 . 1 . . . . . 13 PHE H . 51537 1 155 . 1 . 1 13 13 PHE HA H 1 4.445 0.002 . 1 . . . . . 13 PHE HA . 51537 1 156 . 1 . 1 13 13 PHE HB2 H 1 3.135 0.003 . 2 . . . . . 13 PHE HB2 . 51537 1 157 . 1 . 1 13 13 PHE HB3 H 1 3.135 0.003 . 2 . . . . . 13 PHE HB3 . 51537 1 158 . 1 . 1 13 13 PHE HD1 H 1 7.196 0.002 . 1 . . . . . 13 PHE HD1 . 51537 1 159 . 1 . 1 13 13 PHE HD2 H 1 7.196 0.002 . 1 . . . . . 13 PHE HD2 . 51537 1 160 . 1 . 1 13 13 PHE HE1 H 1 7.295 0.003 . 1 . . . . . 13 PHE HE1 . 51537 1 161 . 1 . 1 13 13 PHE HE2 H 1 7.295 0.003 . 1 . . . . . 13 PHE HE2 . 51537 1 162 . 1 . 1 13 13 PHE HZ H 1 7.247 0.002 . 1 . . . . . 13 PHE HZ . 51537 1 163 . 1 . 1 13 13 PHE CA C 13 59.478 0.000 . 1 . . . . . 13 PHE CA . 51537 1 164 . 1 . 1 13 13 PHE CB C 13 39.596 0.000 . 1 . . . . . 13 PHE CB . 51537 1 165 . 1 . 1 13 13 PHE CD1 C 13 131.607 0.000 . 1 . . . . . 13 PHE CD1 . 51537 1 166 . 1 . 1 13 13 PHE CD2 C 13 131.607 0.000 . 1 . . . . . 13 PHE CD2 . 51537 1 167 . 1 . 1 13 13 PHE CE1 C 13 131.298 0.000 . 1 . . . . . 13 PHE CE1 . 51537 1 168 . 1 . 1 13 13 PHE CE2 C 13 131.298 0.000 . 1 . . . . . 13 PHE CE2 . 51537 1 169 . 1 . 1 13 13 PHE CZ C 13 129.752 0.000 . 1 . . . . . 13 PHE CZ . 51537 1 170 . 1 . 1 14 14 ILE H H 1 7.986 0.001 . 1 . . . . . 14 ILE H . 51537 1 171 . 1 . 1 14 14 ILE HA H 1 3.768 0.002 . 1 . . . . . 14 ILE HA . 51537 1 172 . 1 . 1 14 14 ILE HB H 1 1.892 0.005 . 1 . . . . . 14 ILE HB . 51537 1 173 . 1 . 1 14 14 ILE HG12 H 1 1.212 0.005 . 2 . . . . . 14 ILE HG12 . 51537 1 174 . 1 . 1 14 14 ILE HG13 H 1 1.611 0.003 . 2 . . . . . 14 ILE HG13 . 51537 1 175 . 1 . 1 14 14 ILE HG21 H 1 0.902 0.002 . 1 . . . . . 14 ILE QG2 . 51537 1 176 . 1 . 1 14 14 ILE HG22 H 1 0.902 0.002 . 1 . . . . . 14 ILE QG2 . 51537 1 177 . 1 . 1 14 14 ILE HG23 H 1 0.902 0.002 . 1 . . . . . 14 ILE QG2 . 51537 1 178 . 1 . 1 14 14 ILE HD11 H 1 0.852 0.004 . 1 . . . . . 14 ILE QD1 . 51537 1 179 . 1 . 1 14 14 ILE HD12 H 1 0.852 0.004 . 1 . . . . . 14 ILE QD1 . 51537 1 180 . 1 . 1 14 14 ILE HD13 H 1 0.852 0.004 . 1 . . . . . 14 ILE QD1 . 51537 1 181 . 1 . 1 14 14 ILE CA C 13 63.126 0.000 . 1 . . . . . 14 ILE CA . 51537 1 182 . 1 . 1 14 14 ILE CB C 13 37.982 0.000 . 1 . . . . . 14 ILE CB . 51537 1 183 . 1 . 1 14 14 ILE CG1 C 13 28.470 0.005 . 1 . . . . . 14 ILE CG1 . 51537 1 184 . 1 . 1 14 14 ILE CG2 C 13 17.723 0.000 . 1 . . . . . 14 ILE CG2 . 51537 1 185 . 1 . 1 14 14 ILE CD1 C 13 12.869 0.000 . 1 . . . . . 14 ILE CD1 . 51537 1 186 . 1 . 1 15 15 LYS H H 1 8.024 0.002 . 1 . . . . . 15 LYS H . 51537 1 187 . 1 . 1 15 15 LYS HA H 1 4.029 0.002 . 1 . . . . . 15 LYS HA . 51537 1 188 . 1 . 1 15 15 LYS HB2 H 1 1.824 0.002 . 2 . . . . . 15 LYS HB2 . 51537 1 189 . 1 . 1 15 15 LYS HB3 H 1 1.824 0.002 . 2 . . . . . 15 LYS HB3 . 51537 1 190 . 1 . 1 15 15 LYS HG2 H 1 1.411 0.000 . 2 . . . . . 15 LYS HG2 . 51537 1 191 . 1 . 1 15 15 LYS HG3 H 1 1.522 0.002 . 2 . . . . . 15 LYS HG3 . 51537 1 192 . 1 . 1 15 15 LYS HD2 H 1 1.681 0.005 . 2 . . . . . 15 LYS HD2 . 51537 1 193 . 1 . 1 15 15 LYS HD3 H 1 1.681 0.005 . 2 . . . . . 15 LYS HD3 . 51537 1 194 . 1 . 1 15 15 LYS HE2 H 1 2.972 0.001 . 2 . . . . . 15 LYS HE2 . 51537 1 195 . 1 . 1 15 15 LYS HE3 H 1 2.972 0.001 . 2 . . . . . 15 LYS HE3 . 51537 1 196 . 1 . 1 15 15 LYS HZ1 H 1 7.670 0.000 . 1 . . . . . 15 LYS HZ1 . 51537 1 197 . 1 . 1 15 15 LYS HZ2 H 1 7.670 0.000 . 1 . . . . . 15 LYS HZ2 . 51537 1 198 . 1 . 1 15 15 LYS HZ3 H 1 7.670 0.000 . 1 . . . . . 15 LYS HZ3 . 51537 1 199 . 1 . 1 15 15 LYS CA C 13 58.460 0.000 . 1 . . . . . 15 LYS CA . 51537 1 200 . 1 . 1 15 15 LYS CB C 13 32.660 0.000 . 1 . . . . . 15 LYS CB . 51537 1 201 . 1 . 1 15 15 LYS CG C 13 25.211 0.033 . 1 . . . . . 15 LYS CG . 51537 1 202 . 1 . 1 15 15 LYS CD C 13 29.279 0.000 . 1 . . . . . 15 LYS CD . 51537 1 203 . 1 . 1 15 15 LYS CE C 13 42.091 0.000 . 1 . . . . . 15 LYS CE . 51537 1 204 . 1 . 1 16 16 LYS H H 1 7.794 0.004 . 1 . . . . . 16 LYS H . 51537 1 205 . 1 . 1 16 16 LYS HA H 1 4.134 0.004 . 1 . . . . . 16 LYS HA . 51537 1 206 . 1 . 1 16 16 LYS HB2 H 1 1.836 0.003 . 2 . . . . . 16 LYS HB2 . 51537 1 207 . 1 . 1 16 16 LYS HB3 H 1 1.836 0.003 . 2 . . . . . 16 LYS HB3 . 51537 1 208 . 1 . 1 16 16 LYS HG2 H 1 1.413 0.002 . 2 . . . . . 16 LYS HG2 . 51537 1 209 . 1 . 1 16 16 LYS HG3 H 1 1.508 0.010 . 2 . . . . . 16 LYS HG3 . 51537 1 210 . 1 . 1 16 16 LYS HD2 H 1 1.673 0.004 . 2 . . . . . 16 LYS HD2 . 51537 1 211 . 1 . 1 16 16 LYS HD3 H 1 1.673 0.004 . 2 . . . . . 16 LYS HD3 . 51537 1 212 . 1 . 1 16 16 LYS HE2 H 1 2.938 0.002 . 2 . . . . . 16 LYS HE2 . 51537 1 213 . 1 . 1 16 16 LYS HE3 H 1 2.938 0.002 . 2 . . . . . 16 LYS HE3 . 51537 1 214 . 1 . 1 16 16 LYS HZ1 H 1 7.705 0.005 . 1 . . . . . 16 LYS HZ1 . 51537 1 215 . 1 . 1 16 16 LYS HZ2 H 1 7.705 0.005 . 1 . . . . . 16 LYS HZ2 . 51537 1 216 . 1 . 1 16 16 LYS HZ3 H 1 7.705 0.005 . 1 . . . . . 16 LYS HZ3 . 51537 1 217 . 1 . 1 16 16 LYS CA C 13 57.702 0.000 . 1 . . . . . 16 LYS CA . 51537 1 218 . 1 . 1 16 16 LYS CB C 13 32.927 0.000 . 1 . . . . . 16 LYS CB . 51537 1 219 . 1 . 1 16 16 LYS CG C 13 25.126 0.013 . 1 . . . . . 16 LYS CG . 51537 1 220 . 1 . 1 16 16 LYS CD C 13 29.316 0.000 . 1 . . . . . 16 LYS CD . 51537 1 221 . 1 . 1 16 16 LYS CE C 13 42.044 0.000 . 1 . . . . . 16 LYS CE . 51537 1 222 . 1 . 1 17 17 LEU H H 1 7.943 0.003 . 1 . . . . . 17 LEU H . 51537 1 223 . 1 . 1 17 17 LEU HA H 1 4.133 0.002 . 1 . . . . . 17 LEU HA . 51537 1 224 . 1 . 1 17 17 LEU HB2 H 1 1.523 0.004 . 2 . . . . . 17 LEU HB2 . 51537 1 225 . 1 . 1 17 17 LEU HB3 H 1 1.664 0.005 . 2 . . . . . 17 LEU HB3 . 51537 1 226 . 1 . 1 17 17 LEU HG H 1 1.615 0.003 . 1 . . . . . 17 LEU HG . 51537 1 227 . 1 . 1 17 17 LEU HD11 H 1 0.804 0.004 . 2 . . . . . 17 LEU QD1 . 51537 1 228 . 1 . 1 17 17 LEU HD12 H 1 0.804 0.004 . 2 . . . . . 17 LEU QD1 . 51537 1 229 . 1 . 1 17 17 LEU HD13 H 1 0.804 0.004 . 2 . . . . . 17 LEU QD1 . 51537 1 230 . 1 . 1 17 17 LEU HD21 H 1 0.837 0.002 . 2 . . . . . 17 LEU QD2 . 51537 1 231 . 1 . 1 17 17 LEU HD22 H 1 0.837 0.002 . 2 . . . . . 17 LEU QD2 . 51537 1 232 . 1 . 1 17 17 LEU HD23 H 1 0.837 0.002 . 2 . . . . . 17 LEU QD2 . 51537 1 233 . 1 . 1 17 17 LEU CA C 13 56.204 0.000 . 1 . . . . . 17 LEU CA . 51537 1 234 . 1 . 1 17 17 LEU CB C 13 42.335 0.002 . 1 . . . . . 17 LEU CB . 51537 1 235 . 1 . 1 17 17 LEU CG C 13 26.866 0.000 . 1 . . . . . 17 LEU CG . 51537 1 236 . 1 . 1 17 17 LEU CD1 C 13 23.691 0.000 . 1 . . . . . 17 LEU CD1 . 51537 1 237 . 1 . 1 17 17 LEU CD2 C 13 25.218 0.000 . 1 . . . . . 17 LEU CD2 . 51537 1 238 . 1 . 1 18 18 ARG H H 1 8.087 0.002 . 1 . . . . . 18 ARG H . 51537 1 239 . 1 . 1 18 18 ARG HA H 1 4.186 0.003 . 1 . . . . . 18 ARG HA . 51537 1 240 . 1 . 1 18 18 ARG HB2 H 1 1.765 0.001 . 2 . . . . . 18 ARG HB2 . 51537 1 241 . 1 . 1 18 18 ARG HB3 H 1 1.893 0.004 . 2 . . . . . 18 ARG HB3 . 51537 1 242 . 1 . 1 18 18 ARG HG2 H 1 1.619 0.004 . 2 . . . . . 18 ARG HG2 . 51537 1 243 . 1 . 1 18 18 ARG HG3 H 1 1.758 0.003 . 2 . . . . . 18 ARG HG3 . 51537 1 244 . 1 . 1 18 18 ARG HD2 H 1 3.149 0.003 . 2 . . . . . 18 ARG HD2 . 51537 1 245 . 1 . 1 18 18 ARG HD3 H 1 3.149 0.003 . 2 . . . . . 18 ARG HD3 . 51537 1 246 . 1 . 1 18 18 ARG HE H 1 7.415 0.001 . 1 . . . . . 18 ARG HE . 51537 1 247 . 1 . 1 18 18 ARG CA C 13 56.881 0.000 . 1 . . . . . 18 ARG CA . 51537 1 248 . 1 . 1 18 18 ARG CB C 13 30.700 0.003 . 1 . . . . . 18 ARG CB . 51537 1 249 . 1 . 1 18 18 ARG CG C 13 27.512 0.000 . 1 . . . . . 18 ARG CG . 51537 1 250 . 1 . 1 18 18 ARG CD C 13 43.529 0.000 . 1 . . . . . 18 ARG CD . 51537 1 251 . 1 . 1 19 19 LYS H H 1 7.990 0.002 . 1 . . . . . 19 LYS H . 51537 1 252 . 1 . 1 19 19 LYS HA H 1 4.211 0.002 . 1 . . . . . 19 LYS HA . 51537 1 253 . 1 . 1 19 19 LYS HB2 H 1 1.830 0.003 . 2 . . . . . 19 LYS HB2 . 51537 1 254 . 1 . 1 19 19 LYS HB3 H 1 1.830 0.003 . 2 . . . . . 19 LYS HB3 . 51537 1 255 . 1 . 1 19 19 LYS HG2 H 1 1.502 0.006 . 2 . . . . . 19 LYS HG2 . 51537 1 256 . 1 . 1 19 19 LYS HG3 H 1 1.502 0.006 . 2 . . . . . 19 LYS HG3 . 51537 1 257 . 1 . 1 19 19 LYS HD2 H 1 1.682 0.003 . 2 . . . . . 19 LYS HD2 . 51537 1 258 . 1 . 1 19 19 LYS HD3 H 1 1.682 0.003 . 2 . . . . . 19 LYS HD3 . 51537 1 259 . 1 . 1 19 19 LYS HE2 H 1 2.976 0.004 . 2 . . . . . 19 LYS HE2 . 51537 1 260 . 1 . 1 19 19 LYS HE3 H 1 2.976 0.004 . 2 . . . . . 19 LYS HE3 . 51537 1 261 . 1 . 1 19 19 LYS HZ1 H 1 7.594 0.000 . 1 . . . . . 19 LYS HZ1 . 51537 1 262 . 1 . 1 19 19 LYS HZ2 H 1 7.594 0.000 . 1 . . . . . 19 LYS HZ2 . 51537 1 263 . 1 . 1 19 19 LYS HZ3 H 1 7.594 0.000 . 1 . . . . . 19 LYS HZ3 . 51537 1 264 . 1 . 1 19 19 LYS CA C 13 56.862 0.000 . 1 . . . . . 19 LYS CA . 51537 1 265 . 1 . 1 19 19 LYS CB C 13 32.660 0.000 . 1 . . . . . 19 LYS CB . 51537 1 266 . 1 . 1 19 19 LYS CG C 13 24.865 0.000 . 1 . . . . . 19 LYS CG . 51537 1 267 . 1 . 1 19 19 LYS CD C 13 29.119 0.000 . 1 . . . . . 19 LYS CD . 51537 1 268 . 1 . 1 19 19 LYS CE C 13 42.091 0.000 . 1 . . . . . 19 LYS CE . 51537 1 269 . 1 . 1 20 20 LYS H H 1 8.152 0.002 . 1 . . . . . 20 LYS H . 51537 1 270 . 1 . 1 20 20 LYS HA H 1 4.204 0.004 . 1 . . . . . 20 LYS HA . 51537 1 271 . 1 . 1 20 20 LYS HB2 H 1 1.840 0.006 . 2 . . . . . 20 LYS HB2 . 51537 1 272 . 1 . 1 20 20 LYS HB3 H 1 1.840 0.006 . 2 . . . . . 20 LYS HB3 . 51537 1 273 . 1 . 1 20 20 LYS HG2 H 1 1.474 0.003 . 2 . . . . . 20 LYS HG2 . 51537 1 274 . 1 . 1 20 20 LYS HG3 H 1 1.474 0.003 . 2 . . . . . 20 LYS HG3 . 51537 1 275 . 1 . 1 20 20 LYS HD2 H 1 1.681 0.003 . 2 . . . . . 20 LYS HD2 . 51537 1 276 . 1 . 1 20 20 LYS HD3 H 1 1.681 0.003 . 2 . . . . . 20 LYS HD3 . 51537 1 277 . 1 . 1 20 20 LYS HE2 H 1 2.975 0.003 . 2 . . . . . 20 LYS HE2 . 51537 1 278 . 1 . 1 20 20 LYS HE3 H 1 2.975 0.003 . 2 . . . . . 20 LYS HE3 . 51537 1 279 . 1 . 1 20 20 LYS CA C 13 56.483 0.000 . 1 . . . . . 20 LYS CA . 51537 1 280 . 1 . 1 20 20 LYS CB C 13 32.921 0.000 . 1 . . . . . 20 LYS CB . 51537 1 281 . 1 . 1 20 20 LYS CG C 13 24.859 0.000 . 1 . . . . . 20 LYS CG . 51537 1 282 . 1 . 1 20 20 LYS CD C 13 29.131 0.000 . 1 . . . . . 20 LYS CD . 51537 1 283 . 1 . 1 20 20 LYS CE C 13 42.091 0.000 . 1 . . . . . 20 LYS CE . 51537 1 284 . 1 . 1 21 21 NH2 HN1 H 1 7.112 0.001 . 2 . . . . . 21 NH2 HN1 . 51537 1 285 . 1 . 1 21 21 NH2 HN2 H 1 7.511 0.001 . 2 . . . . . 21 NH2 HN2 . 51537 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 51537 _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' . . . 51537 2 7 '2D 1H-1H TOCSY' . . . 51537 2 8 '2D 1H-1H NOESY' . . . 51537 2 9 '2D 1H-13C HSQC aliphatic' . . . 51537 2 10 '2D 1H-13C HSQC aromatic' . . . 51537 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 . . 51537 2 2 $software_2 . . 51537 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 4.509 0.003 . 1 . . . . . 1 PHE HA . 51537 2 2 . 1 . 1 1 1 PHE HB2 H 1 3.265 0.003 . 2 . . . . . 1 PHE HB2 . 51537 2 3 . 1 . 1 1 1 PHE HB3 H 1 3.265 0.003 . 2 . . . . . 1 PHE HB3 . 51537 2 4 . 1 . 1 1 1 PHE HD1 H 1 7.471 0.002 . 1 . . . . . 1 PHE HD1 . 51537 2 5 . 1 . 1 1 1 PHE HD2 H 1 7.471 0.002 . 1 . . . . . 1 PHE HD2 . 51537 2 6 . 1 . 1 1 1 PHE HE1 H 1 7.342 0.002 . 1 . . . . . 1 PHE HE1 . 51537 2 7 . 1 . 1 1 1 PHE HE2 H 1 7.342 0.002 . 1 . . . . . 1 PHE HE2 . 51537 2 8 . 1 . 1 1 1 PHE HZ H 1 7.261 0.002 . 1 . . . . . 1 PHE HZ . 51537 2 9 . 1 . 1 1 1 PHE CA C 13 56.047 0.000 . 1 . . . . . 1 PHE CA . 51537 2 10 . 1 . 1 1 1 PHE CB C 13 39.285 0.000 . 1 . . . . . 1 PHE CB . 51537 2 11 . 1 . 1 1 1 PHE CD1 C 13 132.671 0.000 . 1 . . . . . 1 PHE CD1 . 51537 2 12 . 1 . 1 1 1 PHE CD2 C 13 132.671 0.000 . 1 . . . . . 1 PHE CD2 . 51537 2 13 . 1 . 1 1 1 PHE CE1 C 13 131.653 0.000 . 1 . . . . . 1 PHE CE1 . 51537 2 14 . 1 . 1 1 1 PHE CE2 C 13 131.653 0.000 . 1 . . . . . 1 PHE CE2 . 51537 2 15 . 1 . 1 1 1 PHE CZ C 13 130.189 0.000 . 1 . . . . . 1 PHE CZ . 51537 2 16 . 1 . 1 2 2 PRO HA H 1 4.520 0.005 . 1 . . . . . 2 PRO HA . 51537 2 17 . 1 . 1 2 2 PRO HB2 H 1 1.852 0.004 . 2 . . . . . 2 PRO HB2 . 51537 2 18 . 1 . 1 2 2 PRO HB3 H 1 2.263 0.002 . 2 . . . . . 2 PRO HB3 . 51537 2 19 . 1 . 1 2 2 PRO HG2 H 1 1.738 0.002 . 2 . . . . . 2 PRO HG2 . 51537 2 20 . 1 . 1 2 2 PRO HG3 H 1 1.906 0.002 . 2 . . . . . 2 PRO HG3 . 51537 2 21 . 1 . 1 2 2 PRO HD2 H 1 2.756 0.003 . 2 . . . . . 2 PRO HD2 . 51537 2 22 . 1 . 1 2 2 PRO HD3 H 1 3.598 0.004 . 2 . . . . . 2 PRO HD3 . 51537 2 23 . 1 . 1 2 2 PRO CA C 13 63.853 0.000 . 1 . . . . . 2 PRO CA . 51537 2 24 . 1 . 1 2 2 PRO CB C 13 31.962 0.002 . 1 . . . . . 2 PRO CB . 51537 2 25 . 1 . 1 2 2 PRO CG C 13 27.443 0.008 . 1 . . . . . 2 PRO CG . 51537 2 26 . 1 . 1 2 2 PRO CD C 13 50.462 0.004 . 1 . . . . . 2 PRO CD . 51537 2 27 . 1 . 1 3 3 ILE H H 1 7.691 0.002 . 1 . . . . . 3 ILE H . 51537 2 28 . 1 . 1 3 3 ILE HA H 1 4.360 0.001 . 1 . . . . . 3 ILE HA . 51537 2 29 . 1 . 1 3 3 ILE HB H 1 1.908 0.001 . 1 . . . . . 3 ILE HB . 51537 2 30 . 1 . 1 3 3 ILE HG12 H 1 1.178 0.006 . 2 . . . . . 3 ILE HG12 . 51537 2 31 . 1 . 1 3 3 ILE HG13 H 1 1.517 0.001 . 2 . . . . . 3 ILE HG13 . 51537 2 32 . 1 . 1 3 3 ILE HG21 H 1 0.949 0.003 . 1 . . . . . 3 ILE QG2 . 51537 2 33 . 1 . 1 3 3 ILE HG22 H 1 0.949 0.003 . 1 . . . . . 3 ILE QG2 . 51537 2 34 . 1 . 1 3 3 ILE HG23 H 1 0.949 0.003 . 1 . . . . . 3 ILE QG2 . 51537 2 35 . 1 . 1 3 3 ILE HD11 H 1 0.886 0.006 . 1 . . . . . 3 ILE QD1 . 51537 2 36 . 1 . 1 3 3 ILE HD12 H 1 0.886 0.006 . 1 . . . . . 3 ILE QD1 . 51537 2 37 . 1 . 1 3 3 ILE HD13 H 1 0.886 0.006 . 1 . . . . . 3 ILE QD1 . 51537 2 38 . 1 . 1 3 3 ILE CA C 13 60.792 0.000 . 1 . . . . . 3 ILE CA . 51537 2 39 . 1 . 1 3 3 ILE CB C 13 39.723 0.000 . 1 . . . . . 3 ILE CB . 51537 2 40 . 1 . 1 3 3 ILE CG1 C 13 27.459 0.007 . 1 . . . . . 3 ILE CG1 . 51537 2 41 . 1 . 1 3 3 ILE CG2 C 13 17.936 0.000 . 1 . . . . . 3 ILE CG2 . 51537 2 42 . 1 . 1 3 3 ILE CD1 C 13 13.417 0.000 . 1 . . . . . 3 ILE CD1 . 51537 2 43 . 1 . 1 4 4 THR H H 1 8.135 0.001 . 1 . . . . . 4 THR H . 51537 2 44 . 1 . 1 4 4 THR HA H 1 4.432 0.002 . 1 . . . . . 4 THR HA . 51537 2 45 . 1 . 1 4 4 THR HB H 1 4.216 0.004 . 1 . . . . . 4 THR HB . 51537 2 46 . 1 . 1 4 4 THR HG21 H 1 1.198 0.002 . 1 . . . . . 4 THR QG2 . 51537 2 47 . 1 . 1 4 4 THR HG22 H 1 1.198 0.002 . 1 . . . . . 4 THR QG2 . 51537 2 48 . 1 . 1 4 4 THR HG23 H 1 1.198 0.002 . 1 . . . . . 4 THR QG2 . 51537 2 49 . 1 . 1 4 4 THR CA C 13 61.739 0.000 . 1 . . . . . 4 THR CA . 51537 2 50 . 1 . 1 4 4 THR CB C 13 69.804 0.000 . 1 . . . . . 4 THR CB . 51537 2 51 . 1 . 1 4 4 THR CG2 C 13 21.693 0.000 . 1 . . . . . 4 THR CG2 . 51537 2 52 . 1 . 1 5 5 VAL H H 1 8.101 0.002 . 1 . . . . . 5 VAL H . 51537 2 53 . 1 . 1 5 5 VAL HA H 1 4.122 0.003 . 1 . . . . . 5 VAL HA . 51537 2 54 . 1 . 1 5 5 VAL HB H 1 2.118 0.003 . 1 . . . . . 5 VAL HB . 51537 2 55 . 1 . 1 5 5 VAL HG11 H 1 0.942 0.000 . 2 . . . . . 5 VAL QG1 . 51537 2 56 . 1 . 1 5 5 VAL HG12 H 1 0.942 0.000 . 2 . . . . . 5 VAL QG1 . 51537 2 57 . 1 . 1 5 5 VAL HG13 H 1 0.942 0.000 . 2 . . . . . 5 VAL QG1 . 51537 2 58 . 1 . 1 5 5 VAL HG21 H 1 0.955 0.003 . 2 . . . . . 5 VAL QG2 . 51537 2 59 . 1 . 1 5 5 VAL HG22 H 1 0.955 0.003 . 2 . . . . . 5 VAL QG2 . 51537 2 60 . 1 . 1 5 5 VAL HG23 H 1 0.955 0.003 . 2 . . . . . 5 VAL QG2 . 51537 2 61 . 1 . 1 5 5 VAL CA C 13 62.726 0.000 . 1 . . . . . 5 VAL CA . 51537 2 62 . 1 . 1 5 5 VAL CB C 13 32.896 0.000 . 1 . . . . . 5 VAL CB . 51537 2 63 . 1 . 1 5 5 VAL CG1 C 13 20.911 0.000 . 1 . . . . . 5 VAL CG1 . 51537 2 64 . 1 . 1 5 5 VAL CG2 C 13 20.898 0.000 . 1 . . . . . 5 VAL CG2 . 51537 2 65 . 1 . 1 6 6 GLY H H 1 8.390 0.000 . 1 . . . . . 6 GLY H . 51537 2 66 . 1 . 1 6 6 GLY HA2 H 1 3.869 0.001 . 2 . . . . . 6 GLY HA2 . 51537 2 67 . 1 . 1 6 6 GLY HA3 H 1 4.003 0.003 . 2 . . . . . 6 GLY HA3 . 51537 2 68 . 1 . 1 6 6 GLY CA C 13 45.670 0.005 . 1 . . . . . 6 GLY CA . 51537 2 69 . 1 . 1 7 7 ILE H H 1 7.755 0.003 . 1 . . . . . 7 ILE H . 51537 2 70 . 1 . 1 7 7 ILE HA H 1 4.184 0.002 . 1 . . . . . 7 ILE HA . 51537 2 71 . 1 . 1 7 7 ILE HB H 1 1.873 0.002 . 1 . . . . . 7 ILE HB . 51537 2 72 . 1 . 1 7 7 ILE HG12 H 1 1.197 0.003 . 2 . . . . . 7 ILE HG12 . 51537 2 73 . 1 . 1 7 7 ILE HG13 H 1 1.476 0.008 . 2 . . . . . 7 ILE HG13 . 51537 2 74 . 1 . 1 7 7 ILE HG21 H 1 0.897 0.003 . 1 . . . . . 7 ILE QG2 . 51537 2 75 . 1 . 1 7 7 ILE HG22 H 1 0.897 0.003 . 1 . . . . . 7 ILE QG2 . 51537 2 76 . 1 . 1 7 7 ILE HG23 H 1 0.897 0.003 . 1 . . . . . 7 ILE QG2 . 51537 2 77 . 1 . 1 7 7 ILE HD11 H 1 0.879 0.000 . 1 . . . . . 7 ILE QD1 . 51537 2 78 . 1 . 1 7 7 ILE HD12 H 1 0.879 0.000 . 1 . . . . . 7 ILE QD1 . 51537 2 79 . 1 . 1 7 7 ILE HD13 H 1 0.879 0.000 . 1 . . . . . 7 ILE QD1 . 51537 2 80 . 1 . 1 7 7 ILE CA C 13 61.284 0.000 . 1 . . . . . 7 ILE CA . 51537 2 81 . 1 . 1 7 7 ILE CB C 13 39.124 0.000 . 1 . . . . . 7 ILE CB . 51537 2 82 . 1 . 1 7 7 ILE CG1 C 13 27.517 0.008 . 1 . . . . . 7 ILE CG1 . 51537 2 83 . 1 . 1 7 7 ILE CG2 C 13 17.792 0.000 . 1 . . . . . 7 ILE CG2 . 51537 2 84 . 1 . 1 7 7 ILE CD1 C 13 13.417 0.000 . 1 . . . . . 7 ILE CD1 . 51537 2 85 . 1 . 1 8 8 VAL H H 1 7.877 0.002 . 1 . . . . . 8 VAL H . 51537 2 86 . 1 . 1 8 8 VAL HA H 1 4.114 0.005 . 1 . . . . . 8 VAL HA . 51537 2 87 . 1 . 1 8 8 VAL HB H 1 2.077 0.005 . 1 . . . . . 8 VAL HB . 51537 2 88 . 1 . 1 8 8 VAL HG11 H 1 0.913 0.002 . 2 . . . . . 8 VAL QG1 . 51537 2 89 . 1 . 1 8 8 VAL HG12 H 1 0.913 0.002 . 2 . . . . . 8 VAL QG1 . 51537 2 90 . 1 . 1 8 8 VAL HG13 H 1 0.913 0.002 . 2 . . . . . 8 VAL QG1 . 51537 2 91 . 1 . 1 8 8 VAL HG21 H 1 0.941 0.004 . 2 . . . . . 8 VAL QG2 . 51537 2 92 . 1 . 1 8 8 VAL HG22 H 1 0.941 0.004 . 2 . . . . . 8 VAL QG2 . 51537 2 93 . 1 . 1 8 8 VAL HG23 H 1 0.941 0.004 . 2 . . . . . 8 VAL QG2 . 51537 2 94 . 1 . 1 8 8 VAL CA C 13 62.402 0.000 . 1 . . . . . 8 VAL CA . 51537 2 95 . 1 . 1 8 8 VAL CB C 13 32.910 0.000 . 1 . . . . . 8 VAL CB . 51537 2 96 . 1 . 1 8 8 VAL CG1 C 13 21.374 0.000 . 1 . . . . . 8 VAL CG1 . 51537 2 97 . 1 . 1 8 8 VAL CG2 C 13 21.486 0.000 . 1 . . . . . 8 VAL CG2 . 51537 2 98 . 1 . 1 9 9 MET H H 1 8.422 0.001 . 1 . . . . . 9 MET H . 51537 2 99 . 1 . 1 9 9 MET HA H 1 4.688 0.013 . 1 . . . . . 9 MET HA . 51537 2 100 . 1 . 1 9 9 MET HB2 H 1 2.014 0.003 . 2 . . . . . 9 MET HB2 . 51537 2 101 . 1 . 1 9 9 MET HB3 H 1 2.079 0.003 . 2 . . . . . 9 MET HB3 . 51537 2 102 . 1 . 1 9 9 MET HG2 H 1 2.560 0.003 . 2 . . . . . 9 MET HG2 . 51537 2 103 . 1 . 1 9 9 MET HG3 H 1 2.610 0.002 . 2 . . . . . 9 MET HG3 . 51537 2 104 . 1 . 1 9 9 MET HE1 H 1 2.060 0.000 . 1 . . . . . 9 MET HE# . 51537 2 105 . 1 . 1 9 9 MET HE2 H 1 2.060 0.000 . 1 . . . . . 9 MET HE# . 51537 2 106 . 1 . 1 9 9 MET HE3 H 1 2.060 0.000 . 1 . . . . . 9 MET HE# . 51537 2 107 . 1 . 1 9 9 MET CB C 13 32.376 0.021 . 1 . . . . . 9 MET CB . 51537 2 108 . 1 . 1 9 9 MET CG C 13 32.517 0.002 . 1 . . . . . 9 MET CG . 51537 2 109 . 1 . 1 9 9 MET CE C 13 17.426 0.000 . 1 . . . . . 9 MET CE . 51537 2 110 . 1 . 1 10 10 PRO HA H 1 4.467 0.003 . 1 . . . . . 10 PRO HA . 51537 2 111 . 1 . 1 10 10 PRO HB2 H 1 1.965 0.003 . 2 . . . . . 10 PRO HB2 . 51537 2 112 . 1 . 1 10 10 PRO HB3 H 1 2.262 0.002 . 2 . . . . . 10 PRO HB3 . 51537 2 113 . 1 . 1 10 10 PRO HG2 H 1 1.960 0.000 . 2 . . . . . 10 PRO HG2 . 51537 2 114 . 1 . 1 10 10 PRO HG3 H 1 2.076 0.003 . 2 . . . . . 10 PRO HG3 . 51537 2 115 . 1 . 1 10 10 PRO HD2 H 1 3.692 0.002 . 2 . . . . . 10 PRO HD2 . 51537 2 116 . 1 . 1 10 10 PRO HD3 H 1 3.894 0.002 . 2 . . . . . 10 PRO HD3 . 51537 2 117 . 1 . 1 10 10 PRO CA C 13 63.820 0.000 . 1 . . . . . 10 PRO CA . 51537 2 118 . 1 . 1 10 10 PRO CB C 13 31.632 0.004 . 1 . . . . . 10 PRO CB . 51537 2 119 . 1 . 1 10 10 PRO CG C 13 27.811 0.005 . 1 . . . . . 10 PRO CG . 51537 2 120 . 1 . 1 10 10 PRO CD C 13 50.623 0.009 . 1 . . . . . 10 PRO CD . 51537 2 121 . 1 . 1 11 11 LYS H H 1 8.344 0.000 . 1 . . . . . 11 LYS H . 51537 2 122 . 1 . 1 11 11 LYS HA H 1 4.026 0.005 . 1 . . . . . 11 LYS HA . 51537 2 123 . 1 . 1 11 11 LYS HB2 H 1 1.828 0.001 . 2 . . . . . 11 LYS HB2 . 51537 2 124 . 1 . 1 11 11 LYS HB3 H 1 1.828 0.001 . 2 . . . . . 11 LYS HB3 . 51537 2 125 . 1 . 1 11 11 LYS HG2 H 1 1.418 0.002 . 2 . . . . . 11 LYS HG2 . 51537 2 126 . 1 . 1 11 11 LYS HG3 H 1 1.542 0.002 . 2 . . . . . 11 LYS HG3 . 51537 2 127 . 1 . 1 11 11 LYS HD2 H 1 1.712 0.002 . 2 . . . . . 11 LYS HD2 . 51537 2 128 . 1 . 1 11 11 LYS HD3 H 1 1.712 0.002 . 2 . . . . . 11 LYS HD3 . 51537 2 129 . 1 . 1 11 11 LYS HE2 H 1 2.976 0.002 . 2 . . . . . 11 LYS HE2 . 51537 2 130 . 1 . 1 11 11 LYS HE3 H 1 2.976 0.002 . 2 . . . . . 11 LYS HE3 . 51537 2 131 . 1 . 1 11 11 LYS HZ1 H 1 7.634 0.000 . 1 . . . . . 11 LYS HZ1 . 51537 2 132 . 1 . 1 11 11 LYS HZ2 H 1 7.634 0.000 . 1 . . . . . 11 LYS HZ2 . 51537 2 133 . 1 . 1 11 11 LYS HZ3 H 1 7.634 0.000 . 1 . . . . . 11 LYS HZ3 . 51537 2 134 . 1 . 1 11 11 LYS CA C 13 58.928 0.000 . 1 . . . . . 11 LYS CA . 51537 2 135 . 1 . 1 11 11 LYS CB C 13 32.966 0.000 . 1 . . . . . 11 LYS CB . 51537 2 136 . 1 . 1 11 11 LYS CG C 13 25.427 0.011 . 1 . . . . . 11 LYS CG . 51537 2 137 . 1 . 1 11 11 LYS CD C 13 29.271 0.000 . 1 . . . . . 11 LYS CD . 51537 2 138 . 1 . 1 11 11 LYS CE C 13 42.138 0.000 . 1 . . . . . 11 LYS CE . 51537 2 139 . 1 . 1 12 12 LYS H H 1 8.281 0.000 . 1 . . . . . 12 LYS H . 51537 2 140 . 1 . 1 12 12 LYS HA H 1 4.093 0.002 . 1 . . . . . 12 LYS HA . 51537 2 141 . 1 . 1 12 12 LYS HB2 H 1 1.753 0.006 . 2 . . . . . 12 LYS HB2 . 51537 2 142 . 1 . 1 12 12 LYS HB3 H 1 1.823 0.005 . 2 . . . . . 12 LYS HB3 . 51537 2 143 . 1 . 1 12 12 LYS HG2 H 1 1.270 0.002 . 2 . . . . . 12 LYS HG2 . 51537 2 144 . 1 . 1 12 12 LYS HG3 H 1 1.349 0.003 . 2 . . . . . 12 LYS HG3 . 51537 2 145 . 1 . 1 12 12 LYS HD2 H 1 1.641 0.001 . 2 . . . . . 12 LYS HD2 . 51537 2 146 . 1 . 1 12 12 LYS HD3 H 1 1.641 0.001 . 2 . . . . . 12 LYS HD3 . 51537 2 147 . 1 . 1 12 12 LYS HE2 H 1 2.907 0.004 . 2 . . . . . 12 LYS HE2 . 51537 2 148 . 1 . 1 12 12 LYS HE3 H 1 2.907 0.004 . 2 . . . . . 12 LYS HE3 . 51537 2 149 . 1 . 1 12 12 LYS HZ1 H 1 7.589 0.000 . 1 . . . . . 12 LYS HZ1 . 51537 2 150 . 1 . 1 12 12 LYS HZ2 H 1 7.589 0.000 . 1 . . . . . 12 LYS HZ2 . 51537 2 151 . 1 . 1 12 12 LYS HZ3 H 1 7.589 0.000 . 1 . . . . . 12 LYS HZ3 . 51537 2 152 . 1 . 1 12 12 LYS CA C 13 58.310 0.000 . 1 . . . . . 12 LYS CA . 51537 2 153 . 1 . 1 12 12 LYS CB C 13 32.568 0.002 . 1 . . . . . 12 LYS CB . 51537 2 154 . 1 . 1 12 12 LYS CG C 13 25.050 0.003 . 1 . . . . . 12 LYS CG . 51537 2 155 . 1 . 1 12 12 LYS CD C 13 29.309 0.000 . 1 . . . . . 12 LYS CD . 51537 2 156 . 1 . 1 12 12 LYS CE C 13 42.050 0.000 . 1 . . . . . 12 LYS CE . 51537 2 157 . 1 . 1 13 13 PHE H H 1 7.926 0.002 . 1 . . . . . 13 PHE H . 51537 2 158 . 1 . 1 13 13 PHE HA H 1 4.451 0.004 . 1 . . . . . 13 PHE HA . 51537 2 159 . 1 . 1 13 13 PHE HB2 H 1 3.136 0.002 . 2 . . . . . 13 PHE HB2 . 51537 2 160 . 1 . 1 13 13 PHE HB3 H 1 3.136 0.002 . 2 . . . . . 13 PHE HB3 . 51537 2 161 . 1 . 1 13 13 PHE HD1 H 1 7.196 0.002 . 1 . . . . . 13 PHE HD1 . 51537 2 162 . 1 . 1 13 13 PHE HD2 H 1 7.196 0.002 . 1 . . . . . 13 PHE HD2 . 51537 2 163 . 1 . 1 13 13 PHE HE1 H 1 7.294 0.002 . 1 . . . . . 13 PHE HE1 . 51537 2 164 . 1 . 1 13 13 PHE HE2 H 1 7.294 0.002 . 1 . . . . . 13 PHE HE2 . 51537 2 165 . 1 . 1 13 13 PHE HZ H 1 7.246 0.002 . 1 . . . . . 13 PHE HZ . 51537 2 166 . 1 . 1 13 13 PHE CA C 13 59.402 0.000 . 1 . . . . . 13 PHE CA . 51537 2 167 . 1 . 1 13 13 PHE CB C 13 39.618 0.000 . 1 . . . . . 13 PHE CB . 51537 2 168 . 1 . 1 13 13 PHE CD1 C 13 131.561 0.000 . 1 . . . . . 13 PHE CD1 . 51537 2 169 . 1 . 1 13 13 PHE CD2 C 13 131.561 0.000 . 1 . . . . . 13 PHE CD2 . 51537 2 170 . 1 . 1 13 13 PHE CE1 C 13 131.305 0.000 . 1 . . . . . 13 PHE CE1 . 51537 2 171 . 1 . 1 13 13 PHE CE2 C 13 131.305 0.000 . 1 . . . . . 13 PHE CE2 . 51537 2 172 . 1 . 1 13 13 PHE CZ C 13 129.767 0.000 . 1 . . . . . 13 PHE CZ . 51537 2 173 . 1 . 1 14 14 ILE H H 1 7.917 0.001 . 1 . . . . . 14 ILE H . 51537 2 174 . 1 . 1 14 14 ILE HA H 1 3.781 0.002 . 1 . . . . . 14 ILE HA . 51537 2 175 . 1 . 1 14 14 ILE HB H 1 1.902 0.002 . 1 . . . . . 14 ILE HB . 51537 2 176 . 1 . 1 14 14 ILE HG12 H 1 1.219 0.003 . 2 . . . . . 14 ILE HG12 . 51537 2 177 . 1 . 1 14 14 ILE HG13 H 1 1.603 0.002 . 2 . . . . . 14 ILE HG13 . 51537 2 178 . 1 . 1 14 14 ILE HG21 H 1 0.907 0.001 . 1 . . . . . 14 ILE QG2 . 51537 2 179 . 1 . 1 14 14 ILE HG22 H 1 0.907 0.001 . 1 . . . . . 14 ILE QG2 . 51537 2 180 . 1 . 1 14 14 ILE HG23 H 1 0.907 0.001 . 1 . . . . . 14 ILE QG2 . 51537 2 181 . 1 . 1 14 14 ILE HD11 H 1 0.856 0.006 . 1 . . . . . 14 ILE QD1 . 51537 2 182 . 1 . 1 14 14 ILE HD12 H 1 0.856 0.006 . 1 . . . . . 14 ILE QD1 . 51537 2 183 . 1 . 1 14 14 ILE HD13 H 1 0.856 0.006 . 1 . . . . . 14 ILE QD1 . 51537 2 184 . 1 . 1 14 14 ILE CA C 13 63.154 0.000 . 1 . . . . . 14 ILE CA . 51537 2 185 . 1 . 1 14 14 ILE CB C 13 38.009 0.000 . 1 . . . . . 14 ILE CB . 51537 2 186 . 1 . 1 14 14 ILE CG1 C 13 28.453 0.002 . 1 . . . . . 14 ILE CG1 . 51537 2 187 . 1 . 1 14 14 ILE CG2 C 13 17.723 0.000 . 1 . . . . . 14 ILE CG2 . 51537 2 188 . 1 . 1 14 14 ILE CD1 C 13 12.886 0.000 . 1 . . . . . 14 ILE CD1 . 51537 2 189 . 1 . 1 15 15 LYS H H 1 7.966 0.001 . 1 . . . . . 15 LYS H . 51537 2 190 . 1 . 1 15 15 LYS HA H 1 4.040 0.003 . 1 . . . . . 15 LYS HA . 51537 2 191 . 1 . 1 15 15 LYS HB2 H 1 1.817 0.001 . 2 . . . . . 15 LYS HB2 . 51537 2 192 . 1 . 1 15 15 LYS HB3 H 1 1.817 0.001 . 2 . . . . . 15 LYS HB3 . 51537 2 193 . 1 . 1 15 15 LYS HG2 H 1 1.427 0.015 . 2 . . . . . 15 LYS HG2 . 51537 2 194 . 1 . 1 15 15 LYS HG3 H 1 1.525 0.004 . 2 . . . . . 15 LYS HG3 . 51537 2 195 . 1 . 1 15 15 LYS HD2 H 1 1.679 0.004 . 2 . . . . . 15 LYS HD2 . 51537 2 196 . 1 . 1 15 15 LYS HD3 H 1 1.679 0.004 . 2 . . . . . 15 LYS HD3 . 51537 2 197 . 1 . 1 15 15 LYS HE2 H 1 2.977 0.004 . 2 . . . . . 15 LYS HE2 . 51537 2 198 . 1 . 1 15 15 LYS HE3 H 1 2.977 0.004 . 2 . . . . . 15 LYS HE3 . 51537 2 199 . 1 . 1 15 15 LYS HZ1 H 1 7.631 0.002 . 1 . . . . . 15 LYS HZ1 . 51537 2 200 . 1 . 1 15 15 LYS HZ2 H 1 7.631 0.002 . 1 . . . . . 15 LYS HZ2 . 51537 2 201 . 1 . 1 15 15 LYS HZ3 H 1 7.631 0.002 . 1 . . . . . 15 LYS HZ3 . 51537 2 202 . 1 . 1 15 15 LYS CA C 13 58.437 0.000 . 1 . . . . . 15 LYS CA . 51537 2 203 . 1 . 1 15 15 LYS CB C 13 32.648 0.000 . 1 . . . . . 15 LYS CB . 51537 2 204 . 1 . 1 15 15 LYS CG C 13 25.212 0.032 . 1 . . . . . 15 LYS CG . 51537 2 205 . 1 . 1 15 15 LYS CD C 13 29.285 0.000 . 1 . . . . . 15 LYS CD . 51537 2 206 . 1 . 1 15 15 LYS CE C 13 42.137 0.000 . 1 . . . . . 15 LYS CE . 51537 2 207 . 1 . 1 16 16 LYS H H 1 7.738 0.004 . 1 . . . . . 16 LYS H . 51537 2 208 . 1 . 1 16 16 LYS HA H 1 4.148 0.001 . 1 . . . . . 16 LYS HA . 51537 2 209 . 1 . 1 16 16 LYS HB2 H 1 1.841 0.004 . 2 . . . . . 16 LYS HB2 . 51537 2 210 . 1 . 1 16 16 LYS HB3 H 1 1.841 0.004 . 2 . . . . . 16 LYS HB3 . 51537 2 211 . 1 . 1 16 16 LYS HG2 H 1 1.418 0.006 . 2 . . . . . 16 LYS HG2 . 51537 2 212 . 1 . 1 16 16 LYS HG3 H 1 1.510 0.003 . 2 . . . . . 16 LYS HG3 . 51537 2 213 . 1 . 1 16 16 LYS HD2 H 1 1.679 0.001 . 2 . . . . . 16 LYS HD2 . 51537 2 214 . 1 . 1 16 16 LYS HD3 H 1 1.679 0.001 . 2 . . . . . 16 LYS HD3 . 51537 2 215 . 1 . 1 16 16 LYS HE2 H 1 2.941 0.001 . 2 . . . . . 16 LYS HE2 . 51537 2 216 . 1 . 1 16 16 LYS HE3 H 1 2.941 0.001 . 2 . . . . . 16 LYS HE3 . 51537 2 217 . 1 . 1 16 16 LYS HZ1 H 1 7.679 0.000 . 1 . . . . . 16 LYS HZ1 . 51537 2 218 . 1 . 1 16 16 LYS HZ2 H 1 7.679 0.000 . 1 . . . . . 16 LYS HZ2 . 51537 2 219 . 1 . 1 16 16 LYS HZ3 H 1 7.679 0.000 . 1 . . . . . 16 LYS HZ3 . 51537 2 220 . 1 . 1 16 16 LYS CA C 13 57.638 0.000 . 1 . . . . . 16 LYS CA . 51537 2 221 . 1 . 1 16 16 LYS CB C 13 32.967 0.000 . 1 . . . . . 16 LYS CB . 51537 2 222 . 1 . 1 16 16 LYS CG C 13 25.126 0.013 . 1 . . . . . 16 LYS CG . 51537 2 223 . 1 . 1 16 16 LYS CD C 13 29.283 0.000 . 1 . . . . . 16 LYS CD . 51537 2 224 . 1 . 1 16 16 LYS CE C 13 42.044 0.000 . 1 . . . . . 16 LYS CE . 51537 2 225 . 1 . 1 17 17 LEU H H 1 7.868 0.003 . 1 . . . . . 17 LEU H . 51537 2 226 . 1 . 1 17 17 LEU HA H 1 4.148 0.002 . 1 . . . . . 17 LEU HA . 51537 2 227 . 1 . 1 17 17 LEU HB2 H 1 1.533 0.004 . 2 . . . . . 17 LEU HB2 . 51537 2 228 . 1 . 1 17 17 LEU HB3 H 1 1.666 0.006 . 2 . . . . . 17 LEU HB3 . 51537 2 229 . 1 . 1 17 17 LEU HG H 1 1.619 0.005 . 1 . . . . . 17 LEU HG . 51537 2 230 . 1 . 1 17 17 LEU HD11 H 1 0.806 0.004 . 2 . . . . . 17 LEU QD1 . 51537 2 231 . 1 . 1 17 17 LEU HD12 H 1 0.806 0.004 . 2 . . . . . 17 LEU QD1 . 51537 2 232 . 1 . 1 17 17 LEU HD13 H 1 0.806 0.004 . 2 . . . . . 17 LEU QD1 . 51537 2 233 . 1 . 1 17 17 LEU HD21 H 1 0.841 0.004 . 2 . . . . . 17 LEU QD2 . 51537 2 234 . 1 . 1 17 17 LEU HD22 H 1 0.841 0.004 . 2 . . . . . 17 LEU QD2 . 51537 2 235 . 1 . 1 17 17 LEU HD23 H 1 0.841 0.004 . 2 . . . . . 17 LEU QD2 . 51537 2 236 . 1 . 1 17 17 LEU CA C 13 56.187 0.000 . 1 . . . . . 17 LEU CA . 51537 2 237 . 1 . 1 17 17 LEU CB C 13 42.404 0.005 . 1 . . . . . 17 LEU CB . 51537 2 238 . 1 . 1 17 17 LEU CG C 13 26.891 0.000 . 1 . . . . . 17 LEU CG . 51537 2 239 . 1 . 1 17 17 LEU CD1 C 13 23.692 0.000 . 1 . . . . . 17 LEU CD1 . 51537 2 240 . 1 . 1 17 17 LEU CD2 C 13 25.234 0.000 . 1 . . . . . 17 LEU CD2 . 51537 2 241 . 1 . 1 18 18 ARG H H 1 8.010 0.002 . 1 . . . . . 18 ARG H . 51537 2 242 . 1 . 1 18 18 ARG HA H 1 4.208 0.003 . 1 . . . . . 18 ARG HA . 51537 2 243 . 1 . 1 18 18 ARG HB2 H 1 1.768 0.002 . 2 . . . . . 18 ARG HB2 . 51537 2 244 . 1 . 1 18 18 ARG HB3 H 1 1.894 0.003 . 2 . . . . . 18 ARG HB3 . 51537 2 245 . 1 . 1 18 18 ARG HG2 H 1 1.622 0.004 . 2 . . . . . 18 ARG HG2 . 51537 2 246 . 1 . 1 18 18 ARG HG3 H 1 1.747 0.003 . 2 . . . . . 18 ARG HG3 . 51537 2 247 . 1 . 1 18 18 ARG HD2 H 1 3.154 0.003 . 2 . . . . . 18 ARG HD2 . 51537 2 248 . 1 . 1 18 18 ARG HD3 H 1 3.154 0.003 . 2 . . . . . 18 ARG HD3 . 51537 2 249 . 1 . 1 18 18 ARG HE H 1 7.390 0.001 . 1 . . . . . 18 ARG HE . 51537 2 250 . 1 . 1 18 18 ARG CA C 13 56.853 0.000 . 1 . . . . . 18 ARG CA . 51537 2 251 . 1 . 1 18 18 ARG CB C 13 30.729 0.003 . 1 . . . . . 18 ARG CB . 51537 2 252 . 1 . 1 18 18 ARG CG C 13 27.473 0.000 . 1 . . . . . 18 ARG CG . 51537 2 253 . 1 . 1 18 18 ARG CD C 13 43.541 0.000 . 1 . . . . . 18 ARG CD . 51537 2 254 . 1 . 1 19 19 LYS H H 1 7.966 0.001 . 1 . . . . . 19 LYS H . 51537 2 255 . 1 . 1 19 19 LYS HA H 1 4.226 0.004 . 1 . . . . . 19 LYS HA . 51537 2 256 . 1 . 1 19 19 LYS HB2 H 1 1.841 0.001 . 2 . . . . . 19 LYS HB2 . 51537 2 257 . 1 . 1 19 19 LYS HB3 H 1 1.841 0.001 . 2 . . . . . 19 LYS HB3 . 51537 2 258 . 1 . 1 19 19 LYS HG2 H 1 1.447 0.004 . 2 . . . . . 19 LYS HG2 . 51537 2 259 . 1 . 1 19 19 LYS HG3 H 1 1.447 0.004 . 2 . . . . . 19 LYS HG3 . 51537 2 260 . 1 . 1 19 19 LYS HD2 H 1 1.685 0.001 . 2 . . . . . 19 LYS HD2 . 51537 2 261 . 1 . 1 19 19 LYS HD3 H 1 1.685 0.001 . 2 . . . . . 19 LYS HD3 . 51537 2 262 . 1 . 1 19 19 LYS HE2 H 1 2.972 0.005 . 2 . . . . . 19 LYS HE2 . 51537 2 263 . 1 . 1 19 19 LYS HE3 H 1 2.972 0.005 . 2 . . . . . 19 LYS HE3 . 51537 2 264 . 1 . 1 19 19 LYS HZ1 H 1 7.570 0.002 . 1 . . . . . 19 LYS HZ1 . 51537 2 265 . 1 . 1 19 19 LYS HZ2 H 1 7.570 0.002 . 1 . . . . . 19 LYS HZ2 . 51537 2 266 . 1 . 1 19 19 LYS HZ3 H 1 7.570 0.002 . 1 . . . . . 19 LYS HZ3 . 51537 2 267 . 1 . 1 19 19 LYS CA C 13 56.818 0.000 . 1 . . . . . 19 LYS CA . 51537 2 268 . 1 . 1 19 19 LYS CB C 13 32.661 0.000 . 1 . . . . . 19 LYS CB . 51537 2 269 . 1 . 1 19 19 LYS CG C 13 24.845 0.000 . 1 . . . . . 19 LYS CG . 51537 2 270 . 1 . 1 19 19 LYS CD C 13 29.105 0.000 . 1 . . . . . 19 LYS CD . 51537 2 271 . 1 . 1 19 19 LYS CE C 13 42.131 0.000 . 1 . . . . . 19 LYS CE . 51537 2 272 . 1 . 1 20 20 LYS H H 1 8.112 0.002 . 1 . . . . . 20 LYS H . 51537 2 273 . 1 . 1 20 20 LYS HA H 1 4.220 0.006 . 1 . . . . . 20 LYS HA . 51537 2 274 . 1 . 1 20 20 LYS HB2 H 1 1.833 0.003 . 2 . . . . . 20 LYS HB2 . 51537 2 275 . 1 . 1 20 20 LYS HB3 H 1 1.833 0.003 . 2 . . . . . 20 LYS HB3 . 51537 2 276 . 1 . 1 20 20 LYS HG2 H 1 1.472 0.004 . 2 . . . . . 20 LYS HG2 . 51537 2 277 . 1 . 1 20 20 LYS HG3 H 1 1.472 0.004 . 2 . . . . . 20 LYS HG3 . 51537 2 278 . 1 . 1 20 20 LYS HD2 H 1 1.680 0.002 . 2 . . . . . 20 LYS HD2 . 51537 2 279 . 1 . 1 20 20 LYS HD3 H 1 1.680 0.002 . 2 . . . . . 20 LYS HD3 . 51537 2 280 . 1 . 1 20 20 LYS HE2 H 1 2.987 0.005 . 2 . . . . . 20 LYS HE2 . 51537 2 281 . 1 . 1 20 20 LYS HE3 H 1 2.987 0.005 . 2 . . . . . 20 LYS HE3 . 51537 2 282 . 1 . 1 20 20 LYS HZ1 H 1 7.534 0.000 . 1 . . . . . 20 LYS HZ1 . 51537 2 283 . 1 . 1 20 20 LYS HZ2 H 1 7.534 0.000 . 1 . . . . . 20 LYS HZ2 . 51537 2 284 . 1 . 1 20 20 LYS HZ3 H 1 7.534 0.000 . 1 . . . . . 20 LYS HZ3 . 51537 2 285 . 1 . 1 20 20 LYS CA C 13 56.452 0.000 . 1 . . . . . 20 LYS CA . 51537 2 286 . 1 . 1 20 20 LYS CB C 13 32.974 0.000 . 1 . . . . . 20 LYS CB . 51537 2 287 . 1 . 1 20 20 LYS CG C 13 24.859 0.000 . 1 . . . . . 20 LYS CG . 51537 2 288 . 1 . 1 20 20 LYS CD C 13 29.124 0.000 . 1 . . . . . 20 LYS CD . 51537 2 289 . 1 . 1 20 20 LYS CE C 13 42.131 0.000 . 1 . . . . . 20 LYS CE . 51537 2 290 . 1 . 1 21 21 NH2 HN1 H 1 7.059 0.001 . 2 . . . . . 21 NH2 HN1 . 51537 2 291 . 1 . 1 21 21 NH2 HN2 H 1 7.479 0.001 . 2 . . . . . 21 NH2 HN2 . 51537 2 stop_ save_