data_51531 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51531 _Entry.Title ; 1H and 13C chemical shifts of a peptide derived from the membrane proximal external region of HIV-1 gp41 in 25% HFIP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-24 _Entry.Accession_date 2022-07-24 _Entry.Last_release_date 2022-07-25 _Entry.Original_release_date 2022-07-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'M. Angeles' Jimenez . . . 0000-0001-6835-5850 51531 2 Angelica Partida-Hanon . . . 0000-0003-4367-2117 51531 3 Jose Nieva . L. . 0000-0001-6446-5649 51531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 51531 '1H chemical shifts' 415 51531 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 . . 2022-11-28 . original BMRB . 51531 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51528 '1H and 13C chemical shifts for the same peptide in DPC micelles' 51531 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51531 _Citation.ID 1 _Citation.Name 'entry citation' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36400835 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular recognition of a membrane-anchored HIV-1 pan-neutralizing epitope ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 1265 _Citation.Page_last 1265 _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 Johana Torralba J. . . . 51531 1 2 Igor 'de la Arada' I. . . . 51531 1 3 Angelica Partida-Hanon A. . . . 51531 1 4 Edurne Rujas E. . . . 51531 1 5 Madalen Arribas M. . . . 51531 1 6 Sara Insausti S. . . . 51531 1 7 Claire Valotteau C. . . . 51531 1 8 Javier Valle J. . . . 51531 1 9 David Andreu D. . . . 51531 1 10 Jose Caaveiro . . . . 51531 1 11 'Maria Angeles' Jimenez M. A. . . 51531 1 12 Beatriz Apellaniz B. . . . 51531 1 13 Lorena Redondo-Morata L. . . . 51531 1 14 Jose Nieva J. L. . . 51531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51531 _Assembly.ID 1 _Assembly.Name C-MPER-TMD690 _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 C-MPER-TMD690 1 $entity_1 . . yes native no no . . . 51531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51531 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NWFDITNWLWYIKLFIMIVG KKKKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The sequence corresponds to residues 671-690 of HIV-1 Env protein. It contains a C-terminal Lys-tag. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _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 3213.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 51531 1 2 . TRP . 51531 1 3 . PHE . 51531 1 4 . ASP . 51531 1 5 . ILE . 51531 1 6 . THR . 51531 1 7 . ASN . 51531 1 8 . TRP . 51531 1 9 . LEU . 51531 1 10 . TRP . 51531 1 11 . TYR . 51531 1 12 . ILE . 51531 1 13 . LYS . 51531 1 14 . LEU . 51531 1 15 . PHE . 51531 1 16 . ILE . 51531 1 17 . MET . 51531 1 18 . ILE . 51531 1 19 . VAL . 51531 1 20 . GLY . 51531 1 21 . LYS . 51531 1 22 . LYS . 51531 1 23 . LYS . 51531 1 24 . LYS . 51531 1 25 . LYS . 51531 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 . ASN 1 1 51531 1 . TRP 2 2 51531 1 . PHE 3 3 51531 1 . ASP 4 4 51531 1 . ILE 5 5 51531 1 . THR 6 6 51531 1 . ASN 7 7 51531 1 . TRP 8 8 51531 1 . LEU 9 9 51531 1 . TRP 10 10 51531 1 . TYR 11 11 51531 1 . ILE 12 12 51531 1 . LYS 13 13 51531 1 . LEU 14 14 51531 1 . PHE 15 15 51531 1 . ILE 16 16 51531 1 . MET 17 17 51531 1 . ILE 18 18 51531 1 . VAL 19 19 51531 1 . GLY 20 20 51531 1 . LYS 21 21 51531 1 . LYS 22 22 51531 1 . LYS 23 23 51531 1 . LYS 24 24 51531 1 . LYS 25 25 51531 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 51531 _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 . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 51531 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 51531 _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' . . . . . . . . . . . . . . . . 51531 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51531 _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 C-MPER-TMD690 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 51531 1 2 H2O 'natural abundance' . . . . . . 67,5 . . % . . . . 51531 1 3 D2O '[U-100% 2H]' . . . . . . 7,5 . . % . . . . 51531 1 4 HFIP '[U-98% 2H]' . . . . . . 25 . . % . . . . 51531 1 5 HEPES 'natural abundance' . . . . . . 2 . . mM . . . . 51531 1 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51531 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51531 _Sample.ID 2 _Sample.Name 'sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 C-MPER-TMD690 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 51531 2 2 D2O '[U-100% 2H]' . . . . . . 75 . . % . . . . 51531 2 3 HFIP '[U-98% 2H]' . . . . . . 25 . . % . . . . 51531 2 4 HEPES 'natural abundance' . . . . . . 2 . . mM . . . . 51531 2 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51531 2 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 51531 _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' 2 . mM 51531 1 pH 7.0 . pH 51531 1 pressure 1 . atm 51531 1 temperature 308 . K 51531 1 stop_ save_ ############################ # Computer software used # ############################ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51531 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51531 1 processing . 51531 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51531 _Software.ID 2 _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' . 51531 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51531 _Software.ID 3 _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' . 51531 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer 1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 51531 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 4 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 5 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 6 '2D 1H-1H COSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 7 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 8 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 1 9 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51531 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 51531 _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 . . . . . 51531 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51531 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 51531 _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 . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 51531 1 2 '2D 1H-1H TOCSY' . . . 51531 1 3 '2D 1H-1H NOESY' . . . 51531 1 4 '2D 1H-13C HSQC aliphatic' . . . 51531 1 5 '2D 1H-13C HSQC aromatic' . . . 51531 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 2 $software_2 . . 51531 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 ASN HA H 1 3.712 0.002 . 1 . . . . . 1 ASN HA . 51531 1 2 . 1 . 1 1 1 ASN HB2 H 1 2.592 0.005 . 2 . . . . . 1 ASN HB2 . 51531 1 3 . 1 . 1 1 1 ASN HB3 H 1 2.662 0.003 . 2 . . . . . 1 ASN HB3 . 51531 1 4 . 1 . 1 1 1 ASN HD21 H 1 6.529 0.000 . 2 . . . . . 1 ASN HD21 . 51531 1 5 . 1 . 1 1 1 ASN HD22 H 1 7.236 0.002 . 2 . . . . . 1 ASN HD22 . 51531 1 6 . 1 . 1 1 1 ASN CA C 13 53.959 0.000 . 1 . . . . . 1 ASN CA . 51531 1 7 . 1 . 1 1 1 ASN CB C 13 41.710 0.006 . 1 . . . . . 1 ASN CB . 51531 1 8 . 1 . 1 2 2 TRP HA H 1 4.459 0.006 . 1 . . . . . 2 TRP HA . 51531 1 9 . 1 . 1 2 2 TRP HB2 H 1 3.200 0.005 . 2 . . . . . 2 TRP HB2 . 51531 1 10 . 1 . 1 2 2 TRP HB3 H 1 3.296 0.004 . 2 . . . . . 2 TRP HB3 . 51531 1 11 . 1 . 1 2 2 TRP HD1 H 1 7.087 0.001 . 1 . . . . . 2 TRP HD1 . 51531 1 12 . 1 . 1 2 2 TRP HE1 H 1 9.283 0.001 . 1 . . . . . 2 TRP HE1 . 51531 1 13 . 1 . 1 2 2 TRP HE3 H 1 7.455 0.003 . 1 . . . . . 2 TRP HE3 . 51531 1 14 . 1 . 1 2 2 TRP HZ2 H 1 7.449 0.003 . 1 . . . . . 2 TRP HZ2 . 51531 1 15 . 1 . 1 2 2 TRP HZ3 H 1 7.146 0.002 . 1 . . . . . 2 TRP HZ3 . 51531 1 16 . 1 . 1 2 2 TRP HH2 H 1 7.242 0.001 . 1 . . . . . 2 TRP HH2 . 51531 1 17 . 1 . 1 2 2 TRP CB C 13 29.110 0.000 . 1 . . . . . 2 TRP CB . 51531 1 18 . 1 . 1 2 2 TRP CD1 C 13 126.679 0.000 . 1 . . . . . 2 TRP CD1 . 51531 1 19 . 1 . 1 2 2 TRP CE3 C 13 120.475 0.000 . 1 . . . . . 2 TRP CE3 . 51531 1 20 . 1 . 1 2 2 TRP CZ2 C 13 114.464 0.000 . 1 . . . . . 2 TRP CZ2 . 51531 1 21 . 1 . 1 2 2 TRP CZ3 C 13 122.226 0.000 . 1 . . . . . 2 TRP CZ3 . 51531 1 22 . 1 . 1 2 2 TRP CH2 C 13 124.829 0.000 . 1 . . . . . 2 TRP CH2 . 51531 1 23 . 1 . 1 3 3 PHE H H 1 7.384 0.002 . 1 . . . . . 3 PHE H . 51531 1 24 . 1 . 1 3 3 PHE HA H 1 4.252 0.005 . 1 . . . . . 3 PHE HA . 51531 1 25 . 1 . 1 3 3 PHE HB2 H 1 2.848 0.002 . 2 . . . . . 3 PHE HB2 . 51531 1 26 . 1 . 1 3 3 PHE HB3 H 1 2.848 0.002 . 2 . . . . . 3 PHE HB3 . 51531 1 27 . 1 . 1 3 3 PHE HD1 H 1 7.049 0.004 . 1 . . . . . 3 PHE HD1 . 51531 1 28 . 1 . 1 3 3 PHE HD2 H 1 7.049 0.004 . 1 . . . . . 3 PHE HD2 . 51531 1 29 . 1 . 1 3 3 PHE HE1 H 1 7.294 0.005 . 1 . . . . . 3 PHE HE1 . 51531 1 30 . 1 . 1 3 3 PHE HE2 H 1 7.294 0.005 . 1 . . . . . 3 PHE HE2 . 51531 1 31 . 1 . 1 3 3 PHE HZ H 1 7.244 0.005 . 1 . . . . . 3 PHE HZ . 51531 1 32 . 1 . 1 3 3 PHE CA C 13 60.345 0.000 . 1 . . . . . 3 PHE CA . 51531 1 33 . 1 . 1 3 3 PHE CB C 13 38.640 0.000 . 1 . . . . . 3 PHE CB . 51531 1 34 . 1 . 1 3 3 PHE CD1 C 13 131.679 0.000 . 1 . . . . . 3 PHE CD1 . 51531 1 35 . 1 . 1 3 3 PHE CE1 C 13 131.405 0.000 . 1 . . . . . 3 PHE CE1 . 51531 1 36 . 1 . 1 3 3 PHE CZ C 13 129.817 0.000 . 1 . . . . . 3 PHE CZ . 51531 1 37 . 1 . 1 4 4 ASP H H 1 7.757 0.002 . 1 . . . . . 4 ASP H . 51531 1 38 . 1 . 1 4 4 ASP HA H 1 4.598 0.008 . 1 . . . . . 4 ASP HA . 51531 1 39 . 1 . 1 4 4 ASP HB2 H 1 2.705 0.007 . 2 . . . . . 4 ASP HB2 . 51531 1 40 . 1 . 1 4 4 ASP HB3 H 1 2.763 0.006 . 2 . . . . . 4 ASP HB3 . 51531 1 41 . 1 . 1 4 4 ASP CB C 13 40.898 0.004 . 1 . . . . . 4 ASP CB . 51531 1 42 . 1 . 1 5 5 ILE H H 1 7.798 0.003 . 1 . . . . . 5 ILE H . 51531 1 43 . 1 . 1 5 5 ILE HA H 1 3.984 0.003 . 1 . . . . . 5 ILE HA . 51531 1 44 . 1 . 1 5 5 ILE HB H 1 1.923 0.002 . 1 . . . . . 5 ILE HB . 51531 1 45 . 1 . 1 5 5 ILE HG12 H 1 1.302 0.003 . 2 . . . . . 5 ILE HG12 . 51531 1 46 . 1 . 1 5 5 ILE HG13 H 1 1.602 0.004 . 2 . . . . . 5 ILE HG13 . 51531 1 47 . 1 . 1 5 5 ILE HG21 H 1 1.005 0.001 . 1 . . . . . 5 ILE QG2 . 51531 1 48 . 1 . 1 5 5 ILE HG22 H 1 1.005 0.001 . 1 . . . . . 5 ILE QG2 . 51531 1 49 . 1 . 1 5 5 ILE HG23 H 1 1.005 0.001 . 1 . . . . . 5 ILE QG2 . 51531 1 50 . 1 . 1 5 5 ILE HD11 H 1 0.916 0.005 . 1 . . . . . 5 ILE QD1 . 51531 1 51 . 1 . 1 5 5 ILE HD12 H 1 0.916 0.005 . 1 . . . . . 5 ILE QD1 . 51531 1 52 . 1 . 1 5 5 ILE HD13 H 1 0.916 0.005 . 1 . . . . . 5 ILE QD1 . 51531 1 53 . 1 . 1 5 5 ILE CA C 13 64.261 0.000 . 1 . . . . . 5 ILE CA . 51531 1 54 . 1 . 1 5 5 ILE CB C 13 38.619 0.000 . 1 . . . . . 5 ILE CB . 51531 1 55 . 1 . 1 5 5 ILE CG1 C 13 28.456 0.009 . 1 . . . . . 5 ILE CG1 . 51531 1 56 . 1 . 1 5 5 ILE CG2 C 13 16.809 0.000 . 1 . . . . . 5 ILE CG2 . 51531 1 57 . 1 . 1 5 5 ILE CD1 C 13 12.446 0.000 . 1 . . . . . 5 ILE CD1 . 51531 1 58 . 1 . 1 6 6 THR H H 1 7.980 0.002 . 1 . . . . . 6 THR H . 51531 1 59 . 1 . 1 6 6 THR HA H 1 4.040 0.003 . 1 . . . . . 6 THR HA . 51531 1 60 . 1 . 1 6 6 THR HB H 1 4.216 0.003 . 1 . . . . . 6 THR HB . 51531 1 61 . 1 . 1 6 6 THR HG21 H 1 1.212 0.002 . 1 . . . . . 6 THR QG2 . 51531 1 62 . 1 . 1 6 6 THR HG22 H 1 1.212 0.002 . 1 . . . . . 6 THR QG2 . 51531 1 63 . 1 . 1 6 6 THR HG23 H 1 1.212 0.002 . 1 . . . . . 6 THR QG2 . 51531 1 64 . 1 . 1 6 6 THR CA C 13 65.421 0.000 . 1 . . . . . 6 THR CA . 51531 1 65 . 1 . 1 6 6 THR CB C 13 69.238 0.000 . 1 . . . . . 6 THR CB . 51531 1 66 . 1 . 1 6 6 THR CG2 C 13 21.167 0.000 . 1 . . . . . 6 THR CG2 . 51531 1 67 . 1 . 1 7 7 ASN H H 1 7.828 0.002 . 1 . . . . . 7 ASN H . 51531 1 68 . 1 . 1 7 7 ASN HA H 1 4.683 0.000 . 1 . . . . . 7 ASN HA . 51531 1 69 . 1 . 1 7 7 ASN HB2 H 1 2.721 0.003 . 2 . . . . . 7 ASN HB2 . 51531 1 70 . 1 . 1 7 7 ASN HB3 H 1 2.801 0.003 . 2 . . . . . 7 ASN HB3 . 51531 1 71 . 1 . 1 7 7 ASN HD21 H 1 6.160 0.001 . 2 . . . . . 7 ASN HD21 . 51531 1 72 . 1 . 1 7 7 ASN HD22 H 1 7.185 0.001 . 2 . . . . . 7 ASN HD22 . 51531 1 73 . 1 . 1 7 7 ASN CB C 13 38.773 0.002 . 1 . . . . . 7 ASN CB . 51531 1 74 . 1 . 1 8 8 TRP H H 1 7.960 0.002 . 1 . . . . . 8 TRP H . 51531 1 75 . 1 . 1 8 8 TRP HB2 H 1 3.378 0.003 . 2 . . . . . 8 TRP HB2 . 51531 1 76 . 1 . 1 8 8 TRP HB3 H 1 3.524 0.003 . 2 . . . . . 8 TRP HB3 . 51531 1 77 . 1 . 1 8 8 TRP HD1 H 1 7.222 0.001 . 1 . . . . . 8 TRP HD1 . 51531 1 78 . 1 . 1 8 8 TRP HE1 H 1 9.229 0.002 . 1 . . . . . 8 TRP HE1 . 51531 1 79 . 1 . 1 8 8 TRP HE3 H 1 7.576 0.003 . 1 . . . . . 8 TRP HE3 . 51531 1 80 . 1 . 1 8 8 TRP HZ2 H 1 7.391 0.001 . 1 . . . . . 8 TRP HZ2 . 51531 1 81 . 1 . 1 8 8 TRP HZ3 H 1 7.035 0.004 . 1 . . . . . 8 TRP HZ3 . 51531 1 82 . 1 . 1 8 8 TRP HH2 H 1 7.176 0.002 . 1 . . . . . 8 TRP HH2 . 51531 1 83 . 1 . 1 8 8 TRP CB C 13 29.424 0.007 . 1 . . . . . 8 TRP CB . 51531 1 84 . 1 . 1 8 8 TRP CD1 C 13 126.489 0.000 . 1 . . . . . 8 TRP CD1 . 51531 1 85 . 1 . 1 8 8 TRP CE3 C 13 120.691 0.000 . 1 . . . . . 8 TRP CE3 . 51531 1 86 . 1 . 1 8 8 TRP CZ2 C 13 114.212 0.000 . 1 . . . . . 8 TRP CZ2 . 51531 1 87 . 1 . 1 8 8 TRP CZ3 C 13 122.030 0.000 . 1 . . . . . 8 TRP CZ3 . 51531 1 88 . 1 . 1 8 8 TRP CH2 C 13 124.528 0.000 . 1 . . . . . 8 TRP CH2 . 51531 1 89 . 1 . 1 9 9 LEU H H 1 8.003 0.001 . 1 . . . . . 9 LEU H . 51531 1 90 . 1 . 1 9 9 LEU HA H 1 4.044 0.004 . 1 . . . . . 9 LEU HA . 51531 1 91 . 1 . 1 9 9 LEU HB2 H 1 1.488 0.002 . 2 . . . . . 9 LEU HB2 . 51531 1 92 . 1 . 1 9 9 LEU HB3 H 1 1.773 0.002 . 2 . . . . . 9 LEU HB3 . 51531 1 93 . 1 . 1 9 9 LEU HG H 1 1.767 0.004 . 1 . . . . . 9 LEU HG . 51531 1 94 . 1 . 1 9 9 LEU HD11 H 1 0.865 0.002 . 2 . . . . . 9 LEU QD1 . 51531 1 95 . 1 . 1 9 9 LEU HD12 H 1 0.865 0.002 . 2 . . . . . 9 LEU QD1 . 51531 1 96 . 1 . 1 9 9 LEU HD13 H 1 0.865 0.002 . 2 . . . . . 9 LEU QD1 . 51531 1 97 . 1 . 1 9 9 LEU HD21 H 1 0.929 0.004 . 2 . . . . . 9 LEU QD2 . 51531 1 98 . 1 . 1 9 9 LEU HD22 H 1 0.929 0.004 . 2 . . . . . 9 LEU QD2 . 51531 1 99 . 1 . 1 9 9 LEU HD23 H 1 0.929 0.004 . 2 . . . . . 9 LEU QD2 . 51531 1 100 . 1 . 1 9 9 LEU CA C 13 57.829 0.000 . 1 . . . . . 9 LEU CA . 51531 1 101 . 1 . 1 9 9 LEU CB C 13 41.892 0.007 . 1 . . . . . 9 LEU CB . 51531 1 102 . 1 . 1 9 9 LEU CG C 13 26.887 0.000 . 1 . . . . . 9 LEU CG . 51531 1 103 . 1 . 1 9 9 LEU CD1 C 13 22.485 0.000 . 1 . . . . . 9 LEU CD1 . 51531 1 104 . 1 . 1 9 9 LEU CD2 C 13 24.265 0.000 . 1 . . . . . 9 LEU CD2 . 51531 1 105 . 1 . 1 10 10 TRP H H 1 7.812 0.001 . 1 . . . . . 10 TRP H . 51531 1 106 . 1 . 1 10 10 TRP HA H 1 4.253 0.004 . 1 . . . . . 10 TRP HA . 51531 1 107 . 1 . 1 10 10 TRP HB2 H 1 3.326 0.006 . 2 . . . . . 10 TRP HB2 . 51531 1 108 . 1 . 1 10 10 TRP HB3 H 1 3.389 0.002 . 2 . . . . . 10 TRP HB3 . 51531 1 109 . 1 . 1 10 10 TRP HD1 H 1 7.043 0.002 . 1 . . . . . 10 TRP HD1 . 51531 1 110 . 1 . 1 10 10 TRP HE1 H 1 9.212 0.001 . 1 . . . . . 10 TRP HE1 . 51531 1 111 . 1 . 1 10 10 TRP HE3 H 1 7.354 0.002 . 1 . . . . . 10 TRP HE3 . 51531 1 112 . 1 . 1 10 10 TRP HZ2 H 1 7.406 0.004 . 1 . . . . . 10 TRP HZ2 . 51531 1 113 . 1 . 1 10 10 TRP HZ3 H 1 7.076 0.002 . 1 . . . . . 10 TRP HZ3 . 51531 1 114 . 1 . 1 10 10 TRP HH2 H 1 7.220 0.003 . 1 . . . . . 10 TRP HH2 . 51531 1 115 . 1 . 1 10 10 TRP CA C 13 59.161 0.000 . 1 . . . . . 10 TRP CA . 51531 1 116 . 1 . 1 10 10 TRP CB C 13 28.790 0.000 . 1 . . . . . 10 TRP CB . 51531 1 117 . 1 . 1 10 10 TRP CD1 C 13 126.691 0.000 . 1 . . . . . 10 TRP CD1 . 51531 1 118 . 1 . 1 10 10 TRP CE3 C 13 120.680 0.000 . 1 . . . . . 10 TRP CE3 . 51531 1 119 . 1 . 1 10 10 TRP CZ2 C 13 114.373 0.000 . 1 . . . . . 10 TRP CZ2 . 51531 1 120 . 1 . 1 10 10 TRP CZ3 C 13 122.102 0.000 . 1 . . . . . 10 TRP CZ3 . 51531 1 121 . 1 . 1 10 10 TRP CH2 C 13 124.710 0.000 . 1 . . . . . 10 TRP CH2 . 51531 1 122 . 1 . 1 11 11 TYR H H 1 7.380 0.003 . 1 . . . . . 11 TYR H . 51531 1 123 . 1 . 1 11 11 TYR HA H 1 4.050 0.004 . 1 . . . . . 11 TYR HA . 51531 1 124 . 1 . 1 11 11 TYR HB2 H 1 2.816 0.004 . 2 . . . . . 11 TYR HB2 . 51531 1 125 . 1 . 1 11 11 TYR HB3 H 1 2.972 0.005 . 2 . . . . . 11 TYR HB3 . 51531 1 126 . 1 . 1 11 11 TYR HD1 H 1 7.074 0.002 . 1 . . . . . 11 TYR HD1 . 51531 1 127 . 1 . 1 11 11 TYR HD2 H 1 7.074 0.002 . 1 . . . . . 11 TYR HD2 . 51531 1 128 . 1 . 1 11 11 TYR HE1 H 1 6.820 0.003 . 1 . . . . . 11 TYR HE1 . 51531 1 129 . 1 . 1 11 11 TYR HE2 H 1 6.820 0.003 . 1 . . . . . 11 TYR HE2 . 51531 1 130 . 1 . 1 11 11 TYR CA C 13 61.181 0.000 . 1 . . . . . 11 TYR CA . 51531 1 131 . 1 . 1 11 11 TYR CB C 13 38.060 0.009 . 1 . . . . . 11 TYR CB . 51531 1 132 . 1 . 1 11 11 TYR CD1 C 13 133.124 0.000 . 1 . . . . . 11 TYR CD1 . 51531 1 133 . 1 . 1 11 11 TYR CE1 C 13 118.044 0.000 . 1 . . . . . 11 TYR CE1 . 51531 1 134 . 1 . 1 12 12 ILE H H 1 7.899 0.001 . 1 . . . . . 12 ILE H . 51531 1 135 . 1 . 1 12 12 ILE HA H 1 3.824 0.002 . 1 . . . . . 12 ILE HA . 51531 1 136 . 1 . 1 12 12 ILE HB H 1 1.883 0.002 . 1 . . . . . 12 ILE HB . 51531 1 137 . 1 . 1 12 12 ILE HG12 H 1 1.173 0.002 . 2 . . . . . 12 ILE HG12 . 51531 1 138 . 1 . 1 12 12 ILE HG13 H 1 1.538 0.003 . 2 . . . . . 12 ILE HG13 . 51531 1 139 . 1 . 1 12 12 ILE HG21 H 1 0.928 0.001 . 1 . . . . . 12 ILE QG2 . 51531 1 140 . 1 . 1 12 12 ILE HG22 H 1 0.928 0.001 . 1 . . . . . 12 ILE QG2 . 51531 1 141 . 1 . 1 12 12 ILE HG23 H 1 0.928 0.001 . 1 . . . . . 12 ILE QG2 . 51531 1 142 . 1 . 1 12 12 ILE HD11 H 1 0.816 0.002 . 1 . . . . . 12 ILE QD1 . 51531 1 143 . 1 . 1 12 12 ILE HD12 H 1 0.816 0.002 . 1 . . . . . 12 ILE QD1 . 51531 1 144 . 1 . 1 12 12 ILE HD13 H 1 0.816 0.002 . 1 . . . . . 12 ILE QD1 . 51531 1 145 . 1 . 1 12 12 ILE CA C 13 64.411 0.000 . 1 . . . . . 12 ILE CA . 51531 1 146 . 1 . 1 12 12 ILE CB C 13 37.785 0.000 . 1 . . . . . 12 ILE CB . 51531 1 147 . 1 . 1 12 12 ILE CG1 C 13 28.361 0.007 . 1 . . . . . 12 ILE CG1 . 51531 1 148 . 1 . 1 12 12 ILE CG2 C 13 16.865 0.000 . 1 . . . . . 12 ILE CG2 . 51531 1 149 . 1 . 1 12 12 ILE CD1 C 13 11.702 0.000 . 1 . . . . . 12 ILE CD1 . 51531 1 150 . 1 . 1 13 13 LYS H H 1 7.842 0.002 . 1 . . . . . 13 LYS H . 51531 1 151 . 1 . 1 13 13 LYS HA H 1 3.919 0.004 . 1 . . . . . 13 LYS HA . 51531 1 152 . 1 . 1 13 13 LYS HB2 H 1 1.835 0.004 . 2 . . . . . 13 LYS HB2 . 51531 1 153 . 1 . 1 13 13 LYS HB3 H 1 1.884 0.003 . 2 . . . . . 13 LYS HB3 . 51531 1 154 . 1 . 1 13 13 LYS HG2 H 1 1.375 0.002 . 2 . . . . . 13 LYS HG2 . 51531 1 155 . 1 . 1 13 13 LYS HG3 H 1 1.597 0.001 . 2 . . . . . 13 LYS HG3 . 51531 1 156 . 1 . 1 13 13 LYS HD2 H 1 1.592 0.005 . 2 . . . . . 13 LYS HD2 . 51531 1 157 . 1 . 1 13 13 LYS HD3 H 1 1.592 0.005 . 2 . . . . . 13 LYS HD3 . 51531 1 158 . 1 . 1 13 13 LYS HE2 H 1 2.849 0.002 . 2 . . . . . 13 LYS HE2 . 51531 1 159 . 1 . 1 13 13 LYS HE3 H 1 2.849 0.002 . 2 . . . . . 13 LYS HE3 . 51531 1 160 . 1 . 1 13 13 LYS CA C 13 60.209 0.000 . 1 . . . . . 13 LYS CA . 51531 1 161 . 1 . 1 13 13 LYS CB C 13 32.151 0.003 . 1 . . . . . 13 LYS CB . 51531 1 162 . 1 . 1 13 13 LYS CG C 13 25.366 0.014 . 1 . . . . . 13 LYS CG . 51531 1 163 . 1 . 1 13 13 LYS CD C 13 29.914 0.000 . 1 . . . . . 13 LYS CD . 51531 1 164 . 1 . 1 13 13 LYS CE C 13 42.362 0.000 . 1 . . . . . 13 LYS CE . 51531 1 165 . 1 . 1 14 14 LEU H H 1 7.638 0.001 . 1 . . . . . 14 LEU H . 51531 1 166 . 1 . 1 14 14 LEU HA H 1 4.062 0.005 . 1 . . . . . 14 LEU HA . 51531 1 167 . 1 . 1 14 14 LEU HB2 H 1 1.572 0.001 . 2 . . . . . 14 LEU HB2 . 51531 1 168 . 1 . 1 14 14 LEU HB3 H 1 1.730 0.002 . 2 . . . . . 14 LEU HB3 . 51531 1 169 . 1 . 1 14 14 LEU HG H 1 1.625 0.003 . 1 . . . . . 14 LEU HG . 51531 1 170 . 1 . 1 14 14 LEU HD11 H 1 0.892 0.002 . 2 . . . . . 14 LEU QD1 . 51531 1 171 . 1 . 1 14 14 LEU HD12 H 1 0.892 0.002 . 2 . . . . . 14 LEU QD1 . 51531 1 172 . 1 . 1 14 14 LEU HD13 H 1 0.892 0.002 . 2 . . . . . 14 LEU QD1 . 51531 1 173 . 1 . 1 14 14 LEU HD21 H 1 0.892 0.002 . 2 . . . . . 14 LEU QD2 . 51531 1 174 . 1 . 1 14 14 LEU HD22 H 1 0.892 0.002 . 2 . . . . . 14 LEU QD2 . 51531 1 175 . 1 . 1 14 14 LEU HD23 H 1 0.892 0.002 . 2 . . . . . 14 LEU QD2 . 51531 1 176 . 1 . 1 14 14 LEU CA C 13 58.247 0.000 . 1 . . . . . 14 LEU CA . 51531 1 177 . 1 . 1 14 14 LEU CB C 13 41.832 0.004 . 1 . . . . . 14 LEU CB . 51531 1 178 . 1 . 1 14 14 LEU CG C 13 26.960 0.000 . 1 . . . . . 14 LEU CG . 51531 1 179 . 1 . 1 14 14 LEU CD1 C 13 23.209 0.000 . 1 . . . . . 14 LEU CD1 . 51531 1 180 . 1 . 1 14 14 LEU CD2 C 13 23.848 0.000 . 1 . . . . . 14 LEU CD2 . 51531 1 181 . 1 . 1 15 15 PHE H H 1 8.082 0.001 . 1 . . . . . 15 PHE H . 51531 1 182 . 1 . 1 15 15 PHE HA H 1 4.160 0.004 . 1 . . . . . 15 PHE HA . 51531 1 183 . 1 . 1 15 15 PHE HB2 H 1 3.129 0.004 . 2 . . . . . 15 PHE HB2 . 51531 1 184 . 1 . 1 15 15 PHE HB3 H 1 3.292 0.003 . 2 . . . . . 15 PHE HB3 . 51531 1 185 . 1 . 1 15 15 PHE HD1 H 1 7.152 0.003 . 1 . . . . . 15 PHE HD1 . 51531 1 186 . 1 . 1 15 15 PHE HD2 H 1 7.152 0.003 . 1 . . . . . 15 PHE HD2 . 51531 1 187 . 1 . 1 15 15 PHE HE1 H 1 7.230 0.006 . 1 . . . . . 15 PHE HE1 . 51531 1 188 . 1 . 1 15 15 PHE HE2 H 1 7.230 0.006 . 1 . . . . . 15 PHE HE2 . 51531 1 189 . 1 . 1 15 15 PHE HZ H 1 7.185 0.003 . 1 . . . . . 15 PHE HZ . 51531 1 190 . 1 . 1 15 15 PHE CA C 13 61.831 0.000 . 1 . . . . . 15 PHE CA . 51531 1 191 . 1 . 1 15 15 PHE CB C 13 38.924 0.000 . 1 . . . . . 15 PHE CB . 51531 1 192 . 1 . 1 15 15 PHE CD1 C 13 131.482 0.000 . 1 . . . . . 15 PHE CD1 . 51531 1 193 . 1 . 1 15 15 PHE CE1 C 13 130.920 0.000 . 1 . . . . . 15 PHE CE1 . 51531 1 194 . 1 . 1 15 15 PHE CZ C 13 129.375 0.000 . 1 . . . . . 15 PHE CZ . 51531 1 195 . 1 . 1 16 16 ILE H H 1 8.459 0.003 . 1 . . . . . 16 ILE H . 51531 1 196 . 1 . 1 16 16 ILE HA H 1 3.565 0.003 . 1 . . . . . 16 ILE HA . 51531 1 197 . 1 . 1 16 16 ILE HB H 1 2.013 0.003 . 1 . . . . . 16 ILE HB . 51531 1 198 . 1 . 1 16 16 ILE HG12 H 1 1.300 0.003 . 2 . . . . . 16 ILE HG12 . 51531 1 199 . 1 . 1 16 16 ILE HG13 H 1 1.911 0.004 . 2 . . . . . 16 ILE HG13 . 51531 1 200 . 1 . 1 16 16 ILE HG21 H 1 0.930 0.005 . 1 . . . . . 16 ILE QG2 . 51531 1 201 . 1 . 1 16 16 ILE HG22 H 1 0.930 0.005 . 1 . . . . . 16 ILE QG2 . 51531 1 202 . 1 . 1 16 16 ILE HG23 H 1 0.930 0.005 . 1 . . . . . 16 ILE QG2 . 51531 1 203 . 1 . 1 16 16 ILE HD11 H 1 0.888 0.004 . 1 . . . . . 16 ILE QD1 . 51531 1 204 . 1 . 1 16 16 ILE HD12 H 1 0.888 0.004 . 1 . . . . . 16 ILE QD1 . 51531 1 205 . 1 . 1 16 16 ILE HD13 H 1 0.888 0.004 . 1 . . . . . 16 ILE QD1 . 51531 1 206 . 1 . 1 16 16 ILE CA C 13 65.222 0.000 . 1 . . . . . 16 ILE CA . 51531 1 207 . 1 . 1 16 16 ILE CB C 13 37.891 0.000 . 1 . . . . . 16 ILE CB . 51531 1 208 . 1 . 1 16 16 ILE CG1 C 13 28.806 0.009 . 1 . . . . . 16 ILE CG1 . 51531 1 209 . 1 . 1 16 16 ILE CG2 C 13 16.556 0.000 . 1 . . . . . 16 ILE CG2 . 51531 1 210 . 1 . 1 16 16 ILE CD1 C 13 12.158 0.000 . 1 . . . . . 16 ILE CD1 . 51531 1 211 . 1 . 1 17 17 MET H H 1 8.084 0.002 . 1 . . . . . 17 MET H . 51531 1 212 . 1 . 1 17 17 MET HA H 1 4.151 0.004 . 1 . . . . . 17 MET HA . 51531 1 213 . 1 . 1 17 17 MET HB2 H 1 2.218 0.002 . 2 . . . . . 17 MET HB2 . 51531 1 214 . 1 . 1 17 17 MET HB3 H 1 2.409 0.002 . 2 . . . . . 17 MET HB3 . 51531 1 215 . 1 . 1 17 17 MET HG2 H 1 2.570 0.003 . 2 . . . . . 17 MET HG2 . 51531 1 216 . 1 . 1 17 17 MET HG3 H 1 2.769 0.004 . 2 . . . . . 17 MET HG3 . 51531 1 217 . 1 . 1 17 17 MET HE1 H 1 2.066 0.004 . 1 . . . . . 17 MET HE# . 51531 1 218 . 1 . 1 17 17 MET HE2 H 1 2.066 0.004 . 1 . . . . . 17 MET HE# . 51531 1 219 . 1 . 1 17 17 MET HE3 H 1 2.066 0.004 . 1 . . . . . 17 MET HE# . 51531 1 220 . 1 . 1 17 17 MET CA C 13 58.939 0.000 . 1 . . . . . 17 MET CA . 51531 1 221 . 1 . 1 17 17 MET CB C 13 32.506 0.018 . 1 . . . . . 17 MET CB . 51531 1 222 . 1 . 1 17 17 MET CG C 13 32.188 0.000 . 1 . . . . . 17 MET CG . 51531 1 223 . 1 . 1 17 17 MET CE C 13 16.059 0.000 . 1 . . . . . 17 MET CE . 51531 1 224 . 1 . 1 18 18 ILE H H 1 8.448 0.002 . 1 . . . . . 18 ILE H . 51531 1 225 . 1 . 1 18 18 ILE HA H 1 3.749 0.003 . 1 . . . . . 18 ILE HA . 51531 1 226 . 1 . 1 18 18 ILE HB H 1 1.997 0.003 . 1 . . . . . 18 ILE HB . 51531 1 227 . 1 . 1 18 18 ILE HG12 H 1 1.140 0.001 . 2 . . . . . 18 ILE HG12 . 51531 1 228 . 1 . 1 18 18 ILE HG13 H 1 1.809 0.003 . 2 . . . . . 18 ILE HG13 . 51531 1 229 . 1 . 1 18 18 ILE HG21 H 1 0.880 0.003 . 1 . . . . . 18 ILE QG2 . 51531 1 230 . 1 . 1 18 18 ILE HG22 H 1 0.880 0.003 . 1 . . . . . 18 ILE QG2 . 51531 1 231 . 1 . 1 18 18 ILE HG23 H 1 0.880 0.003 . 1 . . . . . 18 ILE QG2 . 51531 1 232 . 1 . 1 18 18 ILE HD11 H 1 0.859 0.001 . 1 . . . . . 18 ILE QD1 . 51531 1 233 . 1 . 1 18 18 ILE HD12 H 1 0.859 0.001 . 1 . . . . . 18 ILE QD1 . 51531 1 234 . 1 . 1 18 18 ILE HD13 H 1 0.859 0.001 . 1 . . . . . 18 ILE QD1 . 51531 1 235 . 1 . 1 18 18 ILE CA C 13 65.365 0.000 . 1 . . . . . 18 ILE CA . 51531 1 236 . 1 . 1 18 18 ILE CB C 13 38.166 0.000 . 1 . . . . . 18 ILE CB . 51531 1 237 . 1 . 1 18 18 ILE CG1 C 13 28.764 0.002 . 1 . . . . . 18 ILE CG1 . 51531 1 238 . 1 . 1 18 18 ILE CG2 C 13 16.406 0.000 . 1 . . . . . 18 ILE CG2 . 51531 1 239 . 1 . 1 18 18 ILE CD1 C 13 11.984 0.000 . 1 . . . . . 18 ILE CD1 . 51531 1 240 . 1 . 1 19 19 VAL H H 1 8.522 0.001 . 1 . . . . . 19 VAL H . 51531 1 241 . 1 . 1 19 19 VAL HA H 1 3.521 0.002 . 1 . . . . . 19 VAL HA . 51531 1 242 . 1 . 1 19 19 VAL HB H 1 1.841 0.002 . 1 . . . . . 19 VAL HB . 51531 1 243 . 1 . 1 19 19 VAL HG11 H 1 0.676 0.001 . 2 . . . . . 19 VAL QG1 . 51531 1 244 . 1 . 1 19 19 VAL HG12 H 1 0.676 0.001 . 2 . . . . . 19 VAL QG1 . 51531 1 245 . 1 . 1 19 19 VAL HG13 H 1 0.676 0.001 . 2 . . . . . 19 VAL QG1 . 51531 1 246 . 1 . 1 19 19 VAL HG21 H 1 0.793 0.003 . 2 . . . . . 19 VAL QG2 . 51531 1 247 . 1 . 1 19 19 VAL HG22 H 1 0.793 0.003 . 2 . . . . . 19 VAL QG2 . 51531 1 248 . 1 . 1 19 19 VAL HG23 H 1 0.793 0.003 . 2 . . . . . 19 VAL QG2 . 51531 1 249 . 1 . 1 19 19 VAL CA C 13 66.980 0.000 . 1 . . . . . 19 VAL CA . 51531 1 250 . 1 . 1 19 19 VAL CB C 13 31.470 0.000 . 1 . . . . . 19 VAL CB . 51531 1 251 . 1 . 1 19 19 VAL CG1 C 13 21.934 0.000 . 1 . . . . . 19 VAL CG1 . 51531 1 252 . 1 . 1 19 19 VAL CG2 C 13 20.698 0.000 . 1 . . . . . 19 VAL CG2 . 51531 1 253 . 1 . 1 20 20 GLY H H 1 8.281 0.002 . 1 . . . . . 20 GLY H . 51531 1 254 . 1 . 1 20 20 GLY HA2 H 1 3.748 0.003 . 2 . . . . . 20 GLY HA2 . 51531 1 255 . 1 . 1 20 20 GLY HA3 H 1 3.871 0.004 . 2 . . . . . 20 GLY HA3 . 51531 1 256 . 1 . 1 21 21 LYS H H 1 7.879 0.002 . 1 . . . . . 21 LYS H . 51531 1 257 . 1 . 1 21 21 LYS HA H 1 4.141 0.002 . 1 . . . . . 21 LYS HA . 51531 1 258 . 1 . 1 21 21 LYS HB2 H 1 1.944 0.004 . 2 . . . . . 21 LYS HB2 . 51531 1 259 . 1 . 1 21 21 LYS HB3 H 1 2.067 0.004 . 2 . . . . . 21 LYS HB3 . 51531 1 260 . 1 . 1 21 21 LYS HG2 H 1 1.500 0.004 . 2 . . . . . 21 LYS HG2 . 51531 1 261 . 1 . 1 21 21 LYS HG3 H 1 1.635 0.000 . 2 . . . . . 21 LYS HG3 . 51531 1 262 . 1 . 1 21 21 LYS HD2 H 1 1.707 0.006 . 2 . . . . . 21 LYS HD2 . 51531 1 263 . 1 . 1 21 21 LYS HD3 H 1 1.707 0.006 . 2 . . . . . 21 LYS HD3 . 51531 1 264 . 1 . 1 21 21 LYS HE2 H 1 2.979 0.005 . 2 . . . . . 21 LYS HE2 . 51531 1 265 . 1 . 1 21 21 LYS HE3 H 1 2.979 0.005 . 2 . . . . . 21 LYS HE3 . 51531 1 266 . 1 . 1 21 21 LYS CA C 13 59.008 0.000 . 1 . . . . . 21 LYS CA . 51531 1 267 . 1 . 1 21 21 LYS CB C 13 32.439 0.003 . 1 . . . . . 21 LYS CB . 51531 1 268 . 1 . 1 21 21 LYS CG C 13 25.077 0.000 . 1 . . . . . 21 LYS CG . 51531 1 269 . 1 . 1 21 21 LYS CD C 13 29.242 0.000 . 1 . . . . . 21 LYS CD . 51531 1 270 . 1 . 1 21 21 LYS CE C 13 42.441 0.000 . 1 . . . . . 21 LYS CE . 51531 1 271 . 1 . 1 22 22 LYS H H 1 8.231 0.001 . 1 . . . . . 22 LYS H . 51531 1 272 . 1 . 1 22 22 LYS HA H 1 4.110 0.003 . 1 . . . . . 22 LYS HA . 51531 1 273 . 1 . 1 22 22 LYS HB2 H 1 1.942 0.004 . 2 . . . . . 22 LYS HB2 . 51531 1 274 . 1 . 1 22 22 LYS HB3 H 1 2.016 0.001 . 2 . . . . . 22 LYS HB3 . 51531 1 275 . 1 . 1 22 22 LYS HG2 H 1 1.492 0.004 . 2 . . . . . 22 LYS HG2 . 51531 1 276 . 1 . 1 22 22 LYS HG3 H 1 1.617 0.007 . 2 . . . . . 22 LYS HG3 . 51531 1 277 . 1 . 1 22 22 LYS HD2 H 1 1.676 0.004 . 2 . . . . . 22 LYS HD2 . 51531 1 278 . 1 . 1 22 22 LYS HD3 H 1 1.676 0.004 . 2 . . . . . 22 LYS HD3 . 51531 1 279 . 1 . 1 22 22 LYS HE2 H 1 2.963 0.005 . 2 . . . . . 22 LYS HE2 . 51531 1 280 . 1 . 1 22 22 LYS HE3 H 1 2.963 0.005 . 2 . . . . . 22 LYS HE3 . 51531 1 281 . 1 . 1 22 22 LYS CA C 13 58.815 0.000 . 1 . . . . . 22 LYS CA . 51531 1 282 . 1 . 1 22 22 LYS CB C 13 32.447 0.000 . 1 . . . . . 22 LYS CB . 51531 1 283 . 1 . 1 22 22 LYS CG C 13 25.216 0.006 . 1 . . . . . 22 LYS CG . 51531 1 284 . 1 . 1 22 22 LYS CD C 13 29.426 0.000 . 1 . . . . . 22 LYS CD . 51531 1 285 . 1 . 1 22 22 LYS CE C 13 42.221 0.000 . 1 . . . . . 22 LYS CE . 51531 1 286 . 1 . 1 23 23 LYS H H 1 8.359 0.002 . 1 . . . . . 23 LYS H . 51531 1 287 . 1 . 1 23 23 LYS HA H 1 4.193 0.004 . 1 . . . . . 23 LYS HA . 51531 1 288 . 1 . 1 23 23 LYS HB2 H 1 1.948 0.002 . 2 . . . . . 23 LYS HB2 . 51531 1 289 . 1 . 1 23 23 LYS HB3 H 1 1.948 0.002 . 2 . . . . . 23 LYS HB3 . 51531 1 290 . 1 . 1 23 23 LYS HG2 H 1 1.514 0.004 . 2 . . . . . 23 LYS HG2 . 51531 1 291 . 1 . 1 23 23 LYS HG3 H 1 1.585 0.006 . 2 . . . . . 23 LYS HG3 . 51531 1 292 . 1 . 1 23 23 LYS HD2 H 1 1.706 0.008 . 2 . . . . . 23 LYS HD2 . 51531 1 293 . 1 . 1 23 23 LYS HD3 H 1 1.706 0.008 . 2 . . . . . 23 LYS HD3 . 51531 1 294 . 1 . 1 23 23 LYS HE2 H 1 2.983 0.005 . 2 . . . . . 23 LYS HE2 . 51531 1 295 . 1 . 1 23 23 LYS HE3 H 1 2.983 0.005 . 2 . . . . . 23 LYS HE3 . 51531 1 296 . 1 . 1 23 23 LYS CA C 13 57.910 0.000 . 1 . . . . . 23 LYS CA . 51531 1 297 . 1 . 1 23 23 LYS CB C 13 32.575 0.000 . 1 . . . . . 23 LYS CB . 51531 1 298 . 1 . 1 23 23 LYS CG C 13 25.023 0.008 . 1 . . . . . 23 LYS CG . 51531 1 299 . 1 . 1 23 23 LYS CD C 13 29.533 0.000 . 1 . . . . . 23 LYS CD . 51531 1 300 . 1 . 1 23 23 LYS CE C 13 42.239 0.000 . 1 . . . . . 23 LYS CE . 51531 1 301 . 1 . 1 24 24 LYS H H 1 7.905 0.002 . 1 . . . . . 24 LYS H . 51531 1 302 . 1 . 1 24 24 LYS HA H 1 4.254 0.003 . 1 . . . . . 24 LYS HA . 51531 1 303 . 1 . 1 24 24 LYS HB2 H 1 1.961 0.004 . 2 . . . . . 24 LYS HB2 . 51531 1 304 . 1 . 1 24 24 LYS HB3 H 1 1.961 0.004 . 2 . . . . . 24 LYS HB3 . 51531 1 305 . 1 . 1 24 24 LYS HG2 H 1 1.532 0.003 . 2 . . . . . 24 LYS HG2 . 51531 1 306 . 1 . 1 24 24 LYS HG3 H 1 1.588 0.000 . 2 . . . . . 24 LYS HG3 . 51531 1 307 . 1 . 1 24 24 LYS HD2 H 1 1.744 0.002 . 2 . . . . . 24 LYS HD2 . 51531 1 308 . 1 . 1 24 24 LYS HD3 H 1 1.744 0.002 . 2 . . . . . 24 LYS HD3 . 51531 1 309 . 1 . 1 24 24 LYS HE2 H 1 3.022 0.001 . 2 . . . . . 24 LYS HE2 . 51531 1 310 . 1 . 1 24 24 LYS HE3 H 1 3.022 0.001 . 2 . . . . . 24 LYS HE3 . 51531 1 311 . 1 . 1 24 24 LYS CA C 13 57.428 0.000 . 1 . . . . . 24 LYS CA . 51531 1 312 . 1 . 1 24 24 LYS CB C 13 32.799 0.000 . 1 . . . . . 24 LYS CB . 51531 1 313 . 1 . 1 24 24 LYS CG C 13 24.862 0.000 . 1 . . . . . 24 LYS CG . 51531 1 314 . 1 . 1 24 24 LYS CD C 13 29.043 0.000 . 1 . . . . . 24 LYS CD . 51531 1 315 . 1 . 1 24 24 LYS CE C 13 42.267 0.000 . 1 . . . . . 24 LYS CE . 51531 1 316 . 1 . 1 25 25 LYS H H 1 7.992 0.001 . 1 . . . . . 25 LYS H . 51531 1 317 . 1 . 1 25 25 LYS HA H 1 4.287 0.003 . 1 . . . . . 25 LYS HA . 51531 1 318 . 1 . 1 25 25 LYS HB2 H 1 1.909 0.001 . 2 . . . . . 25 LYS HB2 . 51531 1 319 . 1 . 1 25 25 LYS HB3 H 1 1.946 0.001 . 2 . . . . . 25 LYS HB3 . 51531 1 320 . 1 . 1 25 25 LYS HG2 H 1 1.555 0.001 . 2 . . . . . 25 LYS HG2 . 51531 1 321 . 1 . 1 25 25 LYS HG3 H 1 1.555 0.001 . 2 . . . . . 25 LYS HG3 . 51531 1 322 . 1 . 1 25 25 LYS HD2 H 1 1.749 0.002 . 2 . . . . . 25 LYS HD2 . 51531 1 323 . 1 . 1 25 25 LYS HD3 H 1 1.749 0.002 . 2 . . . . . 25 LYS HD3 . 51531 1 324 . 1 . 1 25 25 LYS HE2 H 1 3.040 0.004 . 2 . . . . . 25 LYS HE2 . 51531 1 325 . 1 . 1 25 25 LYS HE3 H 1 3.040 0.004 . 2 . . . . . 25 LYS HE3 . 51531 1 326 . 1 . 1 25 25 LYS CA C 13 56.671 0.000 . 1 . . . . . 25 LYS CA . 51531 1 327 . 1 . 1 25 25 LYS CB C 13 32.944 0.007 . 1 . . . . . 25 LYS CB . 51531 1 328 . 1 . 1 25 25 LYS CG C 13 24.740 0.000 . 1 . . . . . 25 LYS CG . 51531 1 329 . 1 . 1 25 25 LYS CD C 13 29.181 0.000 . 1 . . . . . 25 LYS CD . 51531 1 330 . 1 . 1 25 25 LYS CE C 13 42.230 0.000 . 1 . . . . . 25 LYS CE . 51531 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 51531 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'assigned chem shift list 2' _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 . _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 1H-1H COSY' . . . 51531 2 7 '2D 1H-1H TOCSY' . . . 51531 2 8 '2D 1H-1H NOESY' . . . 51531 2 9 '2D 1H-13C HSQC aromatic' . . . 51531 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 2 $software_2 . . 51531 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 ASN HA H 1 3.693 0.002 . 1 . . . . . 1 ASN HA . 51531 2 2 . 1 . 1 1 1 ASN HB2 H 1 2.575 0.004 . 2 . . . . . 1 ASN HB2 . 51531 2 3 . 1 . 1 1 1 ASN HB3 H 1 2.636 0.006 . 2 . . . . . 1 ASN HB3 . 51531 2 4 . 1 . 1 1 1 ASN CA C 13 53.718 0.000 . 1 . . . . . 1 ASN CA . 51531 2 5 . 1 . 1 1 1 ASN CB C 13 41.508 0.013 . 1 . . . . . 1 ASN CB . 51531 2 6 . 1 . 1 2 2 TRP HA H 1 4.450 0.004 . 1 . . . . . 2 TRP HA . 51531 2 7 . 1 . 1 2 2 TRP HB2 H 1 3.190 0.004 . 2 . . . . . 2 TRP HB2 . 51531 2 8 . 1 . 1 2 2 TRP HB3 H 1 3.292 0.005 . 2 . . . . . 2 TRP HB3 . 51531 2 9 . 1 . 1 2 2 TRP HD1 H 1 7.081 0.000 . 1 . . . . . 2 TRP HD1 . 51531 2 10 . 1 . 1 2 2 TRP HE3 H 1 7.446 0.003 . 1 . . . . . 2 TRP HE3 . 51531 2 11 . 1 . 1 2 2 TRP HZ2 H 1 7.443 0.003 . 1 . . . . . 2 TRP HZ2 . 51531 2 12 . 1 . 1 2 2 TRP HZ3 H 1 7.138 0.002 . 1 . . . . . 2 TRP HZ3 . 51531 2 13 . 1 . 1 2 2 TRP HH2 H 1 7.232 0.000 . 1 . . . . . 2 TRP HH2 . 51531 2 14 . 1 . 1 2 2 TRP CA C 13 58.909 0.000 . 1 . . . . . 2 TRP CA . 51531 2 15 . 1 . 1 2 2 TRP CB C 13 29.006 0.005 . 1 . . . . . 2 TRP CB . 51531 2 16 . 1 . 1 3 3 PHE HA H 1 4.245 0.004 . 1 . . . . . 3 PHE HA . 51531 2 17 . 1 . 1 3 3 PHE HB2 H 1 2.826 0.002 . 2 . . . . . 3 PHE HB2 . 51531 2 18 . 1 . 1 3 3 PHE HB3 H 1 2.826 0.002 . 2 . . . . . 3 PHE HB3 . 51531 2 19 . 1 . 1 3 3 PHE HD1 H 1 7.033 0.003 . 1 . . . . . 3 PHE HD1 . 51531 2 20 . 1 . 1 3 3 PHE HD2 H 1 7.033 0.003 . 1 . . . . . 3 PHE HD2 . 51531 2 21 . 1 . 1 3 3 PHE HE1 H 1 7.281 0.001 . 1 . . . . . 3 PHE HE1 . 51531 2 22 . 1 . 1 3 3 PHE HE2 H 1 7.281 0.001 . 1 . . . . . 3 PHE HE2 . 51531 2 23 . 1 . 1 3 3 PHE HZ H 1 7.231 0.002 . 1 . . . . . 3 PHE HZ . 51531 2 24 . 1 . 1 3 3 PHE CA C 13 60.180 0.000 . 1 . . . . . 3 PHE CA . 51531 2 25 . 1 . 1 3 3 PHE CB C 13 38.543 0.000 . 1 . . . . . 3 PHE CB . 51531 2 26 . 1 . 1 4 4 ASP HA H 1 4.589 0.006 . 1 . . . . . 4 ASP HA . 51531 2 27 . 1 . 1 4 4 ASP HB2 H 1 2.695 0.004 . 2 . . . . . 4 ASP HB2 . 51531 2 28 . 1 . 1 4 4 ASP HB3 H 1 2.756 0.003 . 2 . . . . . 4 ASP HB3 . 51531 2 29 . 1 . 1 4 4 ASP CA C 13 55.503 0.000 . 1 . . . . . 4 ASP CA . 51531 2 30 . 1 . 1 4 4 ASP CB C 13 40.821 0.002 . 1 . . . . . 4 ASP CB . 51531 2 31 . 1 . 1 5 5 ILE HA H 1 3.976 0.002 . 1 . . . . . 5 ILE HA . 51531 2 32 . 1 . 1 5 5 ILE HB H 1 1.918 0.004 . 1 . . . . . 5 ILE HB . 51531 2 33 . 1 . 1 5 5 ILE HG12 H 1 1.295 0.002 . 2 . . . . . 5 ILE HG12 . 51531 2 34 . 1 . 1 5 5 ILE HG13 H 1 1.590 0.001 . 2 . . . . . 5 ILE HG13 . 51531 2 35 . 1 . 1 5 5 ILE HG21 H 1 0.997 0.002 . 1 . . . . . 5 ILE QG2 . 51531 2 36 . 1 . 1 5 5 ILE HG22 H 1 0.997 0.002 . 1 . . . . . 5 ILE QG2 . 51531 2 37 . 1 . 1 5 5 ILE HG23 H 1 0.997 0.002 . 1 . . . . . 5 ILE QG2 . 51531 2 38 . 1 . 1 5 5 ILE HD11 H 1 0.904 0.002 . 1 . . . . . 5 ILE QD1 . 51531 2 39 . 1 . 1 5 5 ILE HD12 H 1 0.904 0.002 . 1 . . . . . 5 ILE QD1 . 51531 2 40 . 1 . 1 5 5 ILE HD13 H 1 0.904 0.002 . 1 . . . . . 5 ILE QD1 . 51531 2 41 . 1 . 1 5 5 ILE CA C 13 64.069 0.000 . 1 . . . . . 5 ILE CA . 51531 2 42 . 1 . 1 5 5 ILE CB C 13 38.516 0.000 . 1 . . . . . 5 ILE CB . 51531 2 43 . 1 . 1 5 5 ILE CG1 C 13 28.384 0.007 . 1 . . . . . 5 ILE CG1 . 51531 2 44 . 1 . 1 5 5 ILE CG2 C 13 16.778 0.000 . 1 . . . . . 5 ILE CG2 . 51531 2 45 . 1 . 1 5 5 ILE CD1 C 13 12.403 0.000 . 1 . . . . . 5 ILE CD1 . 51531 2 46 . 1 . 1 6 6 THR HA H 1 4.037 0.001 . 1 . . . . . 6 THR HA . 51531 2 47 . 1 . 1 6 6 THR HB H 1 4.207 0.002 . 1 . . . . . 6 THR HB . 51531 2 48 . 1 . 1 6 6 THR HG21 H 1 1.211 0.002 . 1 . . . . . 6 THR QG2 . 51531 2 49 . 1 . 1 6 6 THR HG22 H 1 1.211 0.002 . 1 . . . . . 6 THR QG2 . 51531 2 50 . 1 . 1 6 6 THR HG23 H 1 1.211 0.002 . 1 . . . . . 6 THR QG2 . 51531 2 51 . 1 . 1 6 6 THR CA C 13 65.259 0.000 . 1 . . . . . 6 THR CA . 51531 2 52 . 1 . 1 6 6 THR CB C 13 69.024 0.000 . 1 . . . . . 6 THR CB . 51531 2 53 . 1 . 1 6 6 THR CG2 C 13 21.062 0.000 . 1 . . . . . 6 THR CG2 . 51531 2 54 . 1 . 1 7 7 ASN HA H 1 4.679 0.001 . 1 . . . . . 7 ASN HA . 51531 2 55 . 1 . 1 7 7 ASN HB2 H 1 2.717 0.008 . 2 . . . . . 7 ASN HB2 . 51531 2 56 . 1 . 1 7 7 ASN HB3 H 1 2.788 0.006 . 2 . . . . . 7 ASN HB3 . 51531 2 57 . 1 . 1 7 7 ASN CA C 13 55.336 0.000 . 1 . . . . . 7 ASN CA . 51531 2 58 . 1 . 1 7 7 ASN CB C 13 38.604 0.008 . 1 . . . . . 7 ASN CB . 51531 2 59 . 1 . 1 8 8 TRP HA H 1 4.713 0.002 . 1 . . . . . 8 TRP HA . 51531 2 60 . 1 . 1 8 8 TRP HB2 H 1 3.367 0.001 . 2 . . . . . 8 TRP HB2 . 51531 2 61 . 1 . 1 8 8 TRP HB3 H 1 3.519 0.004 . 2 . . . . . 8 TRP HB3 . 51531 2 62 . 1 . 1 8 8 TRP HD1 H 1 7.212 0.000 . 1 . . . . . 8 TRP HD1 . 51531 2 63 . 1 . 1 8 8 TRP HE3 H 1 7.566 0.002 . 1 . . . . . 8 TRP HE3 . 51531 2 64 . 1 . 1 8 8 TRP HZ2 H 1 7.376 0.001 . 1 . . . . . 8 TRP HZ2 . 51531 2 65 . 1 . 1 8 8 TRP HZ3 H 1 7.028 0.003 . 1 . . . . . 8 TRP HZ3 . 51531 2 66 . 1 . 1 8 8 TRP HH2 H 1 7.169 0.002 . 1 . . . . . 8 TRP HH2 . 51531 2 67 . 1 . 1 8 8 TRP CA C 13 59.468 0.000 . 1 . . . . . 8 TRP CA . 51531 2 68 . 1 . 1 8 8 TRP CB C 13 29.358 0.024 . 1 . . . . . 8 TRP CB . 51531 2 69 . 1 . 1 9 9 LEU HA H 1 4.038 0.003 . 1 . . . . . 9 LEU HA . 51531 2 70 . 1 . 1 9 9 LEU HB2 H 1 1.484 0.004 . 2 . . . . . 9 LEU HB2 . 51531 2 71 . 1 . 1 9 9 LEU HB3 H 1 1.762 0.006 . 2 . . . . . 9 LEU HB3 . 51531 2 72 . 1 . 1 9 9 LEU HG H 1 1.755 0.005 . 1 . . . . . 9 LEU HG . 51531 2 73 . 1 . 1 9 9 LEU HD11 H 1 0.858 0.004 . 2 . . . . . 9 LEU QD1 . 51531 2 74 . 1 . 1 9 9 LEU HD12 H 1 0.858 0.004 . 2 . . . . . 9 LEU QD1 . 51531 2 75 . 1 . 1 9 9 LEU HD13 H 1 0.858 0.004 . 2 . . . . . 9 LEU QD1 . 51531 2 76 . 1 . 1 9 9 LEU HD21 H 1 0.921 0.004 . 2 . . . . . 9 LEU QD2 . 51531 2 77 . 1 . 1 9 9 LEU HD22 H 1 0.921 0.004 . 2 . . . . . 9 LEU QD2 . 51531 2 78 . 1 . 1 9 9 LEU HD23 H 1 0.921 0.004 . 2 . . . . . 9 LEU QD2 . 51531 2 79 . 1 . 1 9 9 LEU CA C 13 57.653 0.000 . 1 . . . . . 9 LEU CA . 51531 2 80 . 1 . 1 9 9 LEU CB C 13 41.722 0.021 . 1 . . . . . 9 LEU CB . 51531 2 81 . 1 . 1 9 9 LEU CG C 13 26.820 0.000 . 1 . . . . . 9 LEU CG . 51531 2 82 . 1 . 1 9 9 LEU CD1 C 13 22.435 0.000 . 1 . . . . . 9 LEU CD1 . 51531 2 83 . 1 . 1 9 9 LEU CD2 C 13 24.200 0.000 . 1 . . . . . 9 LEU CD2 . 51531 2 84 . 1 . 1 10 10 TRP HA H 1 4.248 0.003 . 1 . . . . . 10 TRP HA . 51531 2 85 . 1 . 1 10 10 TRP HB2 H 1 3.323 0.003 . 2 . . . . . 10 TRP HB2 . 51531 2 86 . 1 . 1 10 10 TRP HB3 H 1 3.378 0.006 . 2 . . . . . 10 TRP HB3 . 51531 2 87 . 1 . 1 10 10 TRP HD1 H 1 7.036 0.008 . 1 . . . . . 10 TRP HD1 . 51531 2 88 . 1 . 1 10 10 TRP HE3 H 1 7.341 0.002 . 1 . . . . . 10 TRP HE3 . 51531 2 89 . 1 . 1 10 10 TRP HZ2 H 1 7.390 0.004 . 1 . . . . . 10 TRP HZ2 . 51531 2 90 . 1 . 1 10 10 TRP HZ3 H 1 7.066 0.004 . 1 . . . . . 10 TRP HZ3 . 51531 2 91 . 1 . 1 10 10 TRP HH2 H 1 7.211 0.003 . 1 . . . . . 10 TRP HH2 . 51531 2 92 . 1 . 1 10 10 TRP CA C 13 58.940 0.000 . 1 . . . . . 10 TRP CA . 51531 2 93 . 1 . 1 10 10 TRP CB C 13 28.681 0.000 . 1 . . . . . 10 TRP CB . 51531 2 94 . 1 . 1 11 11 TYR HA H 1 4.039 0.002 . 1 . . . . . 11 TYR HA . 51531 2 95 . 1 . 1 11 11 TYR HB2 H 1 2.796 0.005 . 2 . . . . . 11 TYR HB2 . 51531 2 96 . 1 . 1 11 11 TYR HB3 H 1 2.943 0.009 . 2 . . . . . 11 TYR HB3 . 51531 2 97 . 1 . 1 11 11 TYR HD1 H 1 7.061 0.003 . 1 . . . . . 11 TYR HD1 . 51531 2 98 . 1 . 1 11 11 TYR HD2 H 1 7.061 0.003 . 1 . . . . . 11 TYR HD2 . 51531 2 99 . 1 . 1 11 11 TYR HE1 H 1 6.812 0.001 . 1 . . . . . 11 TYR HE1 . 51531 2 100 . 1 . 1 11 11 TYR HE2 H 1 6.812 0.001 . 1 . . . . . 11 TYR HE2 . 51531 2 101 . 1 . 1 11 11 TYR CA C 13 61.036 0.000 . 1 . . . . . 11 TYR CA . 51531 2 102 . 1 . 1 11 11 TYR CB C 13 37.875 0.032 . 1 . . . . . 11 TYR CB . 51531 2 103 . 1 . 1 12 12 ILE HA H 1 3.818 0.002 . 1 . . . . . 12 ILE HA . 51531 2 104 . 1 . 1 12 12 ILE HB H 1 1.883 0.005 . 1 . . . . . 12 ILE HB . 51531 2 105 . 1 . 1 12 12 ILE HG12 H 1 1.165 0.002 . 2 . . . . . 12 ILE HG12 . 51531 2 106 . 1 . 1 12 12 ILE HG13 H 1 1.530 0.001 . 2 . . . . . 12 ILE HG13 . 51531 2 107 . 1 . 1 12 12 ILE HG21 H 1 0.925 0.002 . 1 . . . . . 12 ILE QG2 . 51531 2 108 . 1 . 1 12 12 ILE HG22 H 1 0.925 0.002 . 1 . . . . . 12 ILE QG2 . 51531 2 109 . 1 . 1 12 12 ILE HG23 H 1 0.925 0.002 . 1 . . . . . 12 ILE QG2 . 51531 2 110 . 1 . 1 12 12 ILE HD11 H 1 0.810 0.002 . 1 . . . . . 12 ILE QD1 . 51531 2 111 . 1 . 1 12 12 ILE HD12 H 1 0.810 0.002 . 1 . . . . . 12 ILE QD1 . 51531 2 112 . 1 . 1 12 12 ILE HD13 H 1 0.810 0.002 . 1 . . . . . 12 ILE QD1 . 51531 2 113 . 1 . 1 12 12 ILE CA C 13 64.241 0.000 . 1 . . . . . 12 ILE CA . 51531 2 114 . 1 . 1 12 12 ILE CB C 13 37.699 0.000 . 1 . . . . . 12 ILE CB . 51531 2 115 . 1 . 1 12 12 ILE CG1 C 13 28.296 0.014 . 1 . . . . . 12 ILE CG1 . 51531 2 116 . 1 . 1 12 12 ILE CG2 C 13 16.772 0.000 . 1 . . . . . 12 ILE CG2 . 51531 2 117 . 1 . 1 12 12 ILE CD1 C 13 11.643 0.000 . 1 . . . . . 12 ILE CD1 . 51531 2 118 . 1 . 1 13 13 LYS HA H 1 3.913 0.003 . 1 . . . . . 13 LYS HA . 51531 2 119 . 1 . 1 13 13 LYS HB2 H 1 1.837 0.003 . 2 . . . . . 13 LYS HB2 . 51531 2 120 . 1 . 1 13 13 LYS HB3 H 1 1.884 0.004 . 2 . . . . . 13 LYS HB3 . 51531 2 121 . 1 . 1 13 13 LYS HG2 H 1 1.367 0.003 . 2 . . . . . 13 LYS HG2 . 51531 2 122 . 1 . 1 13 13 LYS HG3 H 1 1.566 0.006 . 2 . . . . . 13 LYS HG3 . 51531 2 123 . 1 . 1 13 13 LYS HD2 H 1 1.589 0.004 . 2 . . . . . 13 LYS HD2 . 51531 2 124 . 1 . 1 13 13 LYS HD3 H 1 1.589 0.004 . 2 . . . . . 13 LYS HD3 . 51531 2 125 . 1 . 1 13 13 LYS HE2 H 1 2.840 0.003 . 2 . . . . . 13 LYS HE2 . 51531 2 126 . 1 . 1 13 13 LYS HE3 H 1 2.840 0.003 . 2 . . . . . 13 LYS HE3 . 51531 2 127 . 1 . 1 13 13 LYS CA C 13 60.050 0.000 . 1 . . . . . 13 LYS CA . 51531 2 128 . 1 . 1 13 13 LYS CB C 13 32.045 0.008 . 1 . . . . . 13 LYS CB . 51531 2 129 . 1 . 1 13 13 LYS CG C 13 25.301 0.005 . 1 . . . . . 13 LYS CG . 51531 2 130 . 1 . 1 13 13 LYS CD C 13 29.703 0.000 . 1 . . . . . 13 LYS CD . 51531 2 131 . 1 . 1 13 13 LYS CE C 13 42.046 0.000 . 1 . . . . . 13 LYS CE . 51531 2 132 . 1 . 1 14 14 LEU HA H 1 4.060 0.004 . 1 . . . . . 14 LEU HA . 51531 2 133 . 1 . 1 14 14 LEU HB2 H 1 1.571 0.002 . 2 . . . . . 14 LEU HB2 . 51531 2 134 . 1 . 1 14 14 LEU HB3 H 1 1.736 0.004 . 2 . . . . . 14 LEU HB3 . 51531 2 135 . 1 . 1 14 14 LEU HG H 1 1.626 0.003 . 1 . . . . . 14 LEU HG . 51531 2 136 . 1 . 1 14 14 LEU HD11 H 1 0.893 0.003 . 2 . . . . . 14 LEU QD1 . 51531 2 137 . 1 . 1 14 14 LEU HD12 H 1 0.893 0.003 . 2 . . . . . 14 LEU QD1 . 51531 2 138 . 1 . 1 14 14 LEU HD13 H 1 0.893 0.003 . 2 . . . . . 14 LEU QD1 . 51531 2 139 . 1 . 1 14 14 LEU HD21 H 1 0.893 0.003 . 2 . . . . . 14 LEU QD2 . 51531 2 140 . 1 . 1 14 14 LEU HD22 H 1 0.893 0.003 . 2 . . . . . 14 LEU QD2 . 51531 2 141 . 1 . 1 14 14 LEU HD23 H 1 0.893 0.003 . 2 . . . . . 14 LEU QD2 . 51531 2 142 . 1 . 1 14 14 LEU CA C 13 58.120 0.000 . 1 . . . . . 14 LEU CA . 51531 2 143 . 1 . 1 14 14 LEU CB C 13 41.709 0.010 . 1 . . . . . 14 LEU CB . 51531 2 144 . 1 . 1 14 14 LEU CG C 13 26.928 0.000 . 1 . . . . . 14 LEU CG . 51531 2 145 . 1 . 1 14 14 LEU CD1 C 13 23.139 0.000 . 1 . . . . . 14 LEU CD1 . 51531 2 146 . 1 . 1 14 14 LEU CD2 C 13 23.805 0.000 . 1 . . . . . 14 LEU CD2 . 51531 2 147 . 1 . 1 15 15 PHE HA H 1 4.155 0.002 . 1 . . . . . 15 PHE HA . 51531 2 148 . 1 . 1 15 15 PHE HB2 H 1 3.123 0.004 . 2 . . . . . 15 PHE HB2 . 51531 2 149 . 1 . 1 15 15 PHE HB3 H 1 3.290 0.002 . 2 . . . . . 15 PHE HB3 . 51531 2 150 . 1 . 1 15 15 PHE HD1 H 1 7.146 0.002 . 1 . . . . . 15 PHE HD1 . 51531 2 151 . 1 . 1 15 15 PHE HD2 H 1 7.146 0.002 . 1 . . . . . 15 PHE HD2 . 51531 2 152 . 1 . 1 15 15 PHE HE1 H 1 7.221 0.005 . 1 . . . . . 15 PHE HE1 . 51531 2 153 . 1 . 1 15 15 PHE HE2 H 1 7.221 0.005 . 1 . . . . . 15 PHE HE2 . 51531 2 154 . 1 . 1 15 15 PHE HZ H 1 7.178 0.001 . 1 . . . . . 15 PHE HZ . 51531 2 155 . 1 . 1 15 15 PHE CA C 13 61.626 0.000 . 1 . . . . . 15 PHE CA . 51531 2 156 . 1 . 1 15 15 PHE CB C 13 38.774 0.005 . 1 . . . . . 15 PHE CB . 51531 2 157 . 1 . 1 16 16 ILE HA H 1 3.559 0.003 . 1 . . . . . 16 ILE HA . 51531 2 158 . 1 . 1 16 16 ILE HB H 1 2.009 0.005 . 1 . . . . . 16 ILE HB . 51531 2 159 . 1 . 1 16 16 ILE HG12 H 1 1.297 0.003 . 2 . . . . . 16 ILE HG12 . 51531 2 160 . 1 . 1 16 16 ILE HG13 H 1 1.912 0.003 . 2 . . . . . 16 ILE HG13 . 51531 2 161 . 1 . 1 16 16 ILE HG21 H 1 0.925 0.005 . 1 . . . . . 16 ILE QG2 . 51531 2 162 . 1 . 1 16 16 ILE HG22 H 1 0.925 0.005 . 1 . . . . . 16 ILE QG2 . 51531 2 163 . 1 . 1 16 16 ILE HG23 H 1 0.925 0.005 . 1 . . . . . 16 ILE QG2 . 51531 2 164 . 1 . 1 16 16 ILE HD11 H 1 0.883 0.006 . 1 . . . . . 16 ILE QD1 . 51531 2 165 . 1 . 1 16 16 ILE HD12 H 1 0.883 0.006 . 1 . . . . . 16 ILE QD1 . 51531 2 166 . 1 . 1 16 16 ILE HD13 H 1 0.883 0.006 . 1 . . . . . 16 ILE QD1 . 51531 2 167 . 1 . 1 16 16 ILE CA C 13 65.082 0.000 . 1 . . . . . 16 ILE CA . 51531 2 168 . 1 . 1 16 16 ILE CB C 13 37.779 0.000 . 1 . . . . . 16 ILE CB . 51531 2 169 . 1 . 1 16 16 ILE CG1 C 13 28.794 0.039 . 1 . . . . . 16 ILE CG1 . 51531 2 170 . 1 . 1 16 16 ILE CG2 C 13 16.545 0.000 . 1 . . . . . 16 ILE CG2 . 51531 2 171 . 1 . 1 16 16 ILE CD1 C 13 12.065 0.000 . 1 . . . . . 16 ILE CD1 . 51531 2 172 . 1 . 1 17 17 MET HA H 1 4.142 0.003 . 1 . . . . . 17 MET HA . 51531 2 173 . 1 . 1 17 17 MET HB2 H 1 2.217 0.004 . 2 . . . . . 17 MET HB2 . 51531 2 174 . 1 . 1 17 17 MET HB3 H 1 2.410 0.003 . 2 . . . . . 17 MET HB3 . 51531 2 175 . 1 . 1 17 17 MET HG2 H 1 2.560 0.005 . 2 . . . . . 17 MET HG2 . 51531 2 176 . 1 . 1 17 17 MET HG3 H 1 2.768 0.002 . 2 . . . . . 17 MET HG3 . 51531 2 177 . 1 . 1 17 17 MET HE1 H 1 2.062 0.001 . 1 . . . . . 17 MET HE# . 51531 2 178 . 1 . 1 17 17 MET HE2 H 1 2.062 0.001 . 1 . . . . . 17 MET HE# . 51531 2 179 . 1 . 1 17 17 MET HE3 H 1 2.062 0.001 . 1 . . . . . 17 MET HE# . 51531 2 180 . 1 . 1 17 17 MET CA C 13 58.713 0.000 . 1 . . . . . 17 MET CA . 51531 2 181 . 1 . 1 17 17 MET CB C 13 32.363 0.022 . 1 . . . . . 17 MET CB . 51531 2 182 . 1 . 1 17 17 MET CG C 13 32.106 0.004 . 1 . . . . . 17 MET CG . 51531 2 183 . 1 . 1 17 17 MET CE C 13 15.997 0.000 . 1 . . . . . 17 MET CE . 51531 2 184 . 1 . 1 18 18 ILE HA H 1 3.742 0.002 . 1 . . . . . 18 ILE HA . 51531 2 185 . 1 . 1 18 18 ILE HB H 1 1.995 0.003 . 1 . . . . . 18 ILE HB . 51531 2 186 . 1 . 1 18 18 ILE HG12 H 1 1.133 0.004 . 2 . . . . . 18 ILE HG12 . 51531 2 187 . 1 . 1 18 18 ILE HG13 H 1 1.809 0.005 . 2 . . . . . 18 ILE HG13 . 51531 2 188 . 1 . 1 18 18 ILE HG21 H 1 0.873 0.004 . 1 . . . . . 18 ILE QG2 . 51531 2 189 . 1 . 1 18 18 ILE HG22 H 1 0.873 0.004 . 1 . . . . . 18 ILE QG2 . 51531 2 190 . 1 . 1 18 18 ILE HG23 H 1 0.873 0.004 . 1 . . . . . 18 ILE QG2 . 51531 2 191 . 1 . 1 18 18 ILE HD11 H 1 0.859 0.003 . 1 . . . . . 18 ILE QD1 . 51531 2 192 . 1 . 1 18 18 ILE HD12 H 1 0.859 0.003 . 1 . . . . . 18 ILE QD1 . 51531 2 193 . 1 . 1 18 18 ILE HD13 H 1 0.859 0.003 . 1 . . . . . 18 ILE QD1 . 51531 2 194 . 1 . 1 18 18 ILE CA C 13 65.216 0.000 . 1 . . . . . 18 ILE CA . 51531 2 195 . 1 . 1 18 18 ILE CB C 13 38.012 0.000 . 1 . . . . . 18 ILE CB . 51531 2 196 . 1 . 1 18 18 ILE CG1 C 13 28.705 0.004 . 1 . . . . . 18 ILE CG1 . 51531 2 197 . 1 . 1 18 18 ILE CG2 C 13 16.357 0.000 . 1 . . . . . 18 ILE CG2 . 51531 2 198 . 1 . 1 18 18 ILE CD1 C 13 11.952 0.000 . 1 . . . . . 18 ILE CD1 . 51531 2 199 . 1 . 1 19 19 VAL HA H 1 3.517 0.002 . 1 . . . . . 19 VAL HA . 51531 2 200 . 1 . 1 19 19 VAL HB H 1 1.838 0.002 . 1 . . . . . 19 VAL HB . 51531 2 201 . 1 . 1 19 19 VAL HG11 H 1 0.671 0.002 . 2 . . . . . 19 VAL QG1 . 51531 2 202 . 1 . 1 19 19 VAL HG12 H 1 0.671 0.002 . 2 . . . . . 19 VAL QG1 . 51531 2 203 . 1 . 1 19 19 VAL HG13 H 1 0.671 0.002 . 2 . . . . . 19 VAL QG1 . 51531 2 204 . 1 . 1 19 19 VAL HG21 H 1 0.789 0.003 . 2 . . . . . 19 VAL QG2 . 51531 2 205 . 1 . 1 19 19 VAL HG22 H 1 0.789 0.003 . 2 . . . . . 19 VAL QG2 . 51531 2 206 . 1 . 1 19 19 VAL HG23 H 1 0.789 0.003 . 2 . . . . . 19 VAL QG2 . 51531 2 207 . 1 . 1 19 19 VAL CA C 13 66.794 0.000 . 1 . . . . . 19 VAL CA . 51531 2 208 . 1 . 1 19 19 VAL CB C 13 31.359 0.000 . 1 . . . . . 19 VAL CB . 51531 2 209 . 1 . 1 19 19 VAL CG1 C 13 21.862 0.000 . 1 . . . . . 19 VAL CG1 . 51531 2 210 . 1 . 1 19 19 VAL CG2 C 13 20.637 0.000 . 1 . . . . . 19 VAL CG2 . 51531 2 211 . 1 . 1 20 20 GLY HA2 H 1 3.742 0.006 . 2 . . . . . 20 GLY HA2 . 51531 2 212 . 1 . 1 20 20 GLY HA3 H 1 3.868 0.001 . 2 . . . . . 20 GLY HA3 . 51531 2 213 . 1 . 1 20 20 GLY CA C 13 46.969 0.014 . 1 . . . . . 20 GLY CA . 51531 2 214 . 1 . 1 21 21 LYS HA H 1 4.146 0.003 . 1 . . . . . 21 LYS HA . 51531 2 215 . 1 . 1 21 21 LYS HB2 H 1 1.941 0.004 . 2 . . . . . 21 LYS HB2 . 51531 2 216 . 1 . 1 21 21 LYS HB3 H 1 2.067 0.004 . 2 . . . . . 21 LYS HB3 . 51531 2 217 . 1 . 1 21 21 LYS HG2 H 1 1.508 0.003 . 2 . . . . . 21 LYS HG2 . 51531 2 218 . 1 . 1 21 21 LYS HG3 H 1 1.630 0.004 . 2 . . . . . 21 LYS HG3 . 51531 2 219 . 1 . 1 21 21 LYS HD2 H 1 1.711 0.004 . 2 . . . . . 21 LYS HD2 . 51531 2 220 . 1 . 1 21 21 LYS HD3 H 1 1.711 0.004 . 2 . . . . . 21 LYS HD3 . 51531 2 221 . 1 . 1 21 21 LYS HE2 H 1 2.981 0.006 . 2 . . . . . 21 LYS HE2 . 51531 2 222 . 1 . 1 21 21 LYS HE3 H 1 2.981 0.006 . 2 . . . . . 21 LYS HE3 . 51531 2 223 . 1 . 1 21 21 LYS CA C 13 58.821 0.000 . 1 . . . . . 21 LYS CA . 51531 2 224 . 1 . 1 21 21 LYS CB C 13 32.357 0.010 . 1 . . . . . 21 LYS CB . 51531 2 225 . 1 . 1 21 21 LYS CG C 13 25.110 0.006 . 1 . . . . . 21 LYS CG . 51531 2 226 . 1 . 1 21 21 LYS CD C 13 28.952 0.000 . 1 . . . . . 21 LYS CD . 51531 2 227 . 1 . 1 21 21 LYS CE C 13 42.005 0.000 . 1 . . . . . 21 LYS CE . 51531 2 228 . 1 . 1 22 22 LYS HA H 1 4.126 0.003 . 1 . . . . . 22 LYS HA . 51531 2 229 . 1 . 1 22 22 LYS HB2 H 1 1.945 0.006 . 2 . . . . . 22 LYS HB2 . 51531 2 230 . 1 . 1 22 22 LYS HB3 H 1 2.009 0.006 . 2 . . . . . 22 LYS HB3 . 51531 2 231 . 1 . 1 22 22 LYS HG2 H 1 1.489 0.007 . 2 . . . . . 22 LYS HG2 . 51531 2 232 . 1 . 1 22 22 LYS HG3 H 1 1.602 0.007 . 2 . . . . . 22 LYS HG3 . 51531 2 233 . 1 . 1 22 22 LYS HD2 H 1 1.686 0.004 . 2 . . . . . 22 LYS HD2 . 51531 2 234 . 1 . 1 22 22 LYS HD3 H 1 1.686 0.004 . 2 . . . . . 22 LYS HD3 . 51531 2 235 . 1 . 1 22 22 LYS HE2 H 1 2.959 0.009 . 2 . . . . . 22 LYS HE2 . 51531 2 236 . 1 . 1 22 22 LYS HE3 H 1 2.959 0.009 . 2 . . . . . 22 LYS HE3 . 51531 2 237 . 1 . 1 22 22 LYS CA C 13 58.456 0.000 . 1 . . . . . 22 LYS CA . 51531 2 238 . 1 . 1 22 22 LYS CB C 13 32.366 0.000 . 1 . . . . . 22 LYS CB . 51531 2 239 . 1 . 1 22 22 LYS CG C 13 25.128 0.014 . 1 . . . . . 22 LYS CG . 51531 2 240 . 1 . 1 22 22 LYS CD C 13 29.062 0.000 . 1 . . . . . 22 LYS CD . 51531 2 241 . 1 . 1 22 22 LYS CE C 13 41.939 0.000 . 1 . . . . . 22 LYS CE . 51531 2 242 . 1 . 1 23 23 LYS HA H 1 4.205 0.002 . 1 . . . . . 23 LYS HA . 51531 2 243 . 1 . 1 23 23 LYS HB2 H 1 1.946 0.002 . 2 . . . . . 23 LYS HB2 . 51531 2 244 . 1 . 1 23 23 LYS HB3 H 1 1.946 0.002 . 2 . . . . . 23 LYS HB3 . 51531 2 245 . 1 . 1 23 23 LYS HG2 H 1 1.513 0.007 . 2 . . . . . 23 LYS HG2 . 51531 2 246 . 1 . 1 23 23 LYS HG3 H 1 1.581 0.007 . 2 . . . . . 23 LYS HG3 . 51531 2 247 . 1 . 1 23 23 LYS HD2 H 1 1.703 0.002 . 2 . . . . . 23 LYS HD2 . 51531 2 248 . 1 . 1 23 23 LYS HD3 H 1 1.703 0.002 . 2 . . . . . 23 LYS HD3 . 51531 2 249 . 1 . 1 23 23 LYS HE2 H 1 2.979 0.007 . 2 . . . . . 23 LYS HE2 . 51531 2 250 . 1 . 1 23 23 LYS HE3 H 1 2.979 0.007 . 2 . . . . . 23 LYS HE3 . 51531 2 251 . 1 . 1 23 23 LYS CA C 13 57.592 0.000 . 1 . . . . . 23 LYS CA . 51531 2 252 . 1 . 1 23 23 LYS CB C 13 32.524 0.000 . 1 . . . . . 23 LYS CB . 51531 2 253 . 1 . 1 23 23 LYS CG C 13 24.987 0.027 . 1 . . . . . 23 LYS CG . 51531 2 254 . 1 . 1 23 23 LYS CD C 13 29.205 0.000 . 1 . . . . . 23 LYS CD . 51531 2 255 . 1 . 1 23 23 LYS CE C 13 41.879 0.000 . 1 . . . . . 23 LYS CE . 51531 2 256 . 1 . 1 24 24 LYS HA H 1 4.260 0.005 . 1 . . . . . 24 LYS HA . 51531 2 257 . 1 . 1 24 24 LYS HB2 H 1 1.956 0.003 . 2 . . . . . 24 LYS HB2 . 51531 2 258 . 1 . 1 24 24 LYS HB3 H 1 1.956 0.003 . 2 . . . . . 24 LYS HB3 . 51531 2 259 . 1 . 1 24 24 LYS HG2 H 1 1.527 0.008 . 2 . . . . . 24 LYS HG2 . 51531 2 260 . 1 . 1 24 24 LYS HG3 H 1 1.569 0.011 . 2 . . . . . 24 LYS HG3 . 51531 2 261 . 1 . 1 24 24 LYS HD2 H 1 1.745 0.003 . 2 . . . . . 24 LYS HD2 . 51531 2 262 . 1 . 1 24 24 LYS HD3 H 1 1.745 0.003 . 2 . . . . . 24 LYS HD3 . 51531 2 263 . 1 . 1 24 24 LYS HE2 H 1 3.024 0.006 . 2 . . . . . 24 LYS HE2 . 51531 2 264 . 1 . 1 24 24 LYS HE3 H 1 3.024 0.006 . 2 . . . . . 24 LYS HE3 . 51531 2 265 . 1 . 1 24 24 LYS CA C 13 57.173 0.000 . 1 . . . . . 24 LYS CA . 51531 2 266 . 1 . 1 24 24 LYS CB C 13 32.630 0.000 . 1 . . . . . 24 LYS CB . 51531 2 267 . 1 . 1 24 24 LYS CG C 13 24.741 0.015 . 1 . . . . . 24 LYS CG . 51531 2 268 . 1 . 1 24 24 LYS CD C 13 29.003 0.000 . 1 . . . . . 24 LYS CD . 51531 2 269 . 1 . 1 24 24 LYS CE C 13 41.999 0.000 . 1 . . . . . 24 LYS CE . 51531 2 270 . 1 . 1 25 25 LYS HA H 1 4.286 0.006 . 1 . . . . . 25 LYS HA . 51531 2 271 . 1 . 1 25 25 LYS HB2 H 1 1.900 0.005 . 2 . . . . . 25 LYS HB2 . 51531 2 272 . 1 . 1 25 25 LYS HB3 H 1 1.944 0.005 . 2 . . . . . 25 LYS HB3 . 51531 2 273 . 1 . 1 25 25 LYS HG2 H 1 1.546 0.009 . 2 . . . . . 25 LYS HG2 . 51531 2 274 . 1 . 1 25 25 LYS HG3 H 1 1.546 0.009 . 2 . . . . . 25 LYS HG3 . 51531 2 275 . 1 . 1 25 25 LYS HD2 H 1 1.750 0.005 . 2 . . . . . 25 LYS HD2 . 51531 2 276 . 1 . 1 25 25 LYS HD3 H 1 1.750 0.005 . 2 . . . . . 25 LYS HD3 . 51531 2 277 . 1 . 1 25 25 LYS HE2 H 1 3.038 0.007 . 2 . . . . . 25 LYS HE2 . 51531 2 278 . 1 . 1 25 25 LYS HE3 H 1 3.038 0.007 . 2 . . . . . 25 LYS HE3 . 51531 2 279 . 1 . 1 25 25 LYS CA C 13 56.417 0.000 . 1 . . . . . 25 LYS CA . 51531 2 280 . 1 . 1 25 25 LYS CB C 13 32.832 0.007 . 1 . . . . . 25 LYS CB . 51531 2 281 . 1 . 1 25 25 LYS CG C 13 24.631 0.000 . 1 . . . . . 25 LYS CG . 51531 2 282 . 1 . 1 25 25 LYS CD C 13 28.842 0.000 . 1 . . . . . 25 LYS CD . 51531 2 283 . 1 . 1 25 25 LYS CE C 13 41.894 0.000 . 1 . . . . . 25 LYS CE . 51531 2 stop_ save_