data_34785 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34785 _Entry.Title ; SH3 domain solved by the exact solid-state method from the Bruker Dynamics Center using the combined correction method with PDB 2NUZ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-02 _Entry.Accession_date 2023-02-02 _Entry.Last_release_date 2023-02-28 _Entry.Original_release_date 2023-02-28 _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 'SOLID-STATE NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 B. Soeldner B. . . . 34785 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PEPTIDE BINDING PROTEIN' . 34785 'integrated structural biology' . 34785 'protein dynamics' . 34785 'solid-state NMR spectroscopy' . 34785 'structure elucidation' . 34785 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34785 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 34785 '15N chemical shifts' 57 34785 '1H chemical shifts' 364 34785 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 . . 2023-03-01 . original BMRB . 34785 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8CF4 'BMRB Entry Tracking System' 34785 PDB 8CHG 'Based on the same assignment' 34785 PDB 8CHH 'Based on the same assignment' 34785 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34785 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36757335 _Citation.DOI 10.1021/acs.jpclett.2c03398 _Citation.Full_citation . _Citation.Title ; Integrated Assessment of the Structure and Dynamics of Solid Proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7185 _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 1725 _Citation.Page_last 1731 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Soldner B. . . . 34785 1 2 K. Grohe K. . . . 34785 1 3 P. Neidig P. . . . 34785 1 4 J. Auch J. . . . 34785 1 5 S. Blach S. . . . 34785 1 6 A. Klein A. . . . 34785 1 7 S. Vasa S. K. . . 34785 1 8 L. Schafer L. V. . . 34785 1 9 R. Linser R. . . . 34785 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34785 _Assembly.ID 1 _Assembly.Name 'Spectrin alpha chain, non-erythrocytic 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34785 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34785 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7229.244 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Alpha-II spectrin' common 34785 1 'Fodrin alpha chain' common 34785 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34785 1 2 . ASP . 34785 1 3 . GLU . 34785 1 4 . THR . 34785 1 5 . GLY . 34785 1 6 . LYS . 34785 1 7 . GLU . 34785 1 8 . LEU . 34785 1 9 . VAL . 34785 1 10 . LEU . 34785 1 11 . ALA . 34785 1 12 . LEU . 34785 1 13 . TYR . 34785 1 14 . ASP . 34785 1 15 . TYR . 34785 1 16 . GLN . 34785 1 17 . GLU . 34785 1 18 . LYS . 34785 1 19 . SER . 34785 1 20 . PRO . 34785 1 21 . ARG . 34785 1 22 . GLU . 34785 1 23 . VAL . 34785 1 24 . THR . 34785 1 25 . MET . 34785 1 26 . LYS . 34785 1 27 . LYS . 34785 1 28 . GLY . 34785 1 29 . ASP . 34785 1 30 . ILE . 34785 1 31 . LEU . 34785 1 32 . THR . 34785 1 33 . LEU . 34785 1 34 . LEU . 34785 1 35 . ASN . 34785 1 36 . SER . 34785 1 37 . THR . 34785 1 38 . ASN . 34785 1 39 . LYS . 34785 1 40 . ASP . 34785 1 41 . TRP . 34785 1 42 . TRP . 34785 1 43 . LYS . 34785 1 44 . VAL . 34785 1 45 . GLU . 34785 1 46 . VAL . 34785 1 47 . ASN . 34785 1 48 . ASP . 34785 1 49 . ARG . 34785 1 50 . GLN . 34785 1 51 . GLY . 34785 1 52 . PHE . 34785 1 53 . VAL . 34785 1 54 . PRO . 34785 1 55 . ALA . 34785 1 56 . ALA . 34785 1 57 . TYR . 34785 1 58 . VAL . 34785 1 59 . LYS . 34785 1 60 . LYS . 34785 1 61 . LEU . 34785 1 62 . ASP . 34785 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 34785 1 . ASP 2 2 34785 1 . GLU 3 3 34785 1 . THR 4 4 34785 1 . GLY 5 5 34785 1 . LYS 6 6 34785 1 . GLU 7 7 34785 1 . LEU 8 8 34785 1 . VAL 9 9 34785 1 . LEU 10 10 34785 1 . ALA 11 11 34785 1 . LEU 12 12 34785 1 . TYR 13 13 34785 1 . ASP 14 14 34785 1 . TYR 15 15 34785 1 . GLN 16 16 34785 1 . GLU 17 17 34785 1 . LYS 18 18 34785 1 . SER 19 19 34785 1 . PRO 20 20 34785 1 . ARG 21 21 34785 1 . GLU 22 22 34785 1 . VAL 23 23 34785 1 . THR 24 24 34785 1 . MET 25 25 34785 1 . LYS 26 26 34785 1 . LYS 27 27 34785 1 . GLY 28 28 34785 1 . ASP 29 29 34785 1 . ILE 30 30 34785 1 . LEU 31 31 34785 1 . THR 32 32 34785 1 . LEU 33 33 34785 1 . LEU 34 34 34785 1 . ASN 35 35 34785 1 . SER 36 36 34785 1 . THR 37 37 34785 1 . ASN 38 38 34785 1 . LYS 39 39 34785 1 . ASP 40 40 34785 1 . TRP 41 41 34785 1 . TRP 42 42 34785 1 . LYS 43 43 34785 1 . VAL 44 44 34785 1 . GLU 45 45 34785 1 . VAL 46 46 34785 1 . ASN 47 47 34785 1 . ASP 48 48 34785 1 . ARG 49 49 34785 1 . GLN 50 50 34785 1 . GLY 51 51 34785 1 . PHE 52 52 34785 1 . VAL 53 53 34785 1 . PRO 54 54 34785 1 . ALA 55 55 34785 1 . ALA 56 56 34785 1 . TYR 57 57 34785 1 . VAL 58 58 34785 1 . LYS 59 59 34785 1 . LYS 60 60 34785 1 . LEU 61 61 34785 1 . ASP 62 62 34785 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34785 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . 'SPTAN1, SPTA2' . 34785 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34785 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34785 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34785 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '1 na [U-100% 13C; U-100% 15N] SH3 of chicken alpha-spectrin, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'SH3 of chicken alpha-spectrin' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . na . . . . 34785 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 34785 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 34785 1 pH 7.0 . pH 34785 1 pressure 1 . atm 34785 1 temperature 298 . K 34785 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34785 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34785 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34785 1 'structure calculation' . 34785 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34785 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details ; Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh, Anne Pajon, Miguel Llinas, Eldon L. Ulrich, John L. Markley, John Ionides, Ernest D. Laue ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wim F. Vranken, etc.' . . 34785 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34785 2 'peak picking' . 34785 2 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 34785 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CPMAS 0.7 mm H/C/N/D standard bore probe at 110 kHz MAS frequency' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34785 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CPMAS 0.7 mm H/C/N standard bore probe at 110 kHz MAS frequency' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34785 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 800 . . . 34785 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 700 . . . 34785 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34785 _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 '3D S2B pulse sequence with MOCCA-mixing between carbons' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34785 1 2 '5D S2B combined with a simultaneous 4D HCCH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34785 1 3 '15 time-shared 15N/13C-edited H-RFDR-h(N/C)H RFDR pulse sequence with 1H-1H homonuclear mixing times from 150 us to 1.9 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34785 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 34785 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 00 internal direct 1 . . . . . 34785 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 34785 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D S2B pulse sequence with MOCCA-mixing between carbons' . . . 34785 1 2 '5D S2B combined with a simultaneous 4D HCCH' . . . 34785 1 3 '15 time-shared 15N/13C-edited H-RFDR-h(N/C)H RFDR pulse sequence with 1H-1H homonuclear mixing times from 150 us to 1.9 ms' . . . 34785 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 7 7 GLU H H 1 8.491 0.017 . 1 . . . . A 7 GLU H . 34785 1 2 . 1 . 1 7 7 GLU HA H 1 4.453 0.056 . 1 . . . . A 7 GLU HA . 34785 1 3 . 1 . 1 7 7 GLU C C 13 167.004 0 . 1 . . . . A 7 GLU C . 34785 1 4 . 1 . 1 7 7 GLU CA C 13 55.837 0.105 . 1 . . . . A 7 GLU CA . 34785 1 5 . 1 . 1 7 7 GLU CB C 13 30.714 0.132 . 1 . . . . A 7 GLU CB . 34785 1 6 . 1 . 1 7 7 GLU N N 15 120.825 0.099 . 1 . . . . A 7 GLU N . 34785 1 7 . 1 . 1 8 8 LEU H H 1 8.137 0.011 . 1 . . . . A 8 LEU H . 34785 1 8 . 1 . 1 8 8 LEU HA H 1 5.467 0.015 . 1 . . . . A 8 LEU HA . 34785 1 9 . 1 . 1 8 8 LEU HB2 H 1 1.046 0.016 . 2 . . . . A 8 LEU HB2 . 34785 1 10 . 1 . 1 8 8 LEU HB3 H 1 1.267 0.047 . 2 . . . . A 8 LEU HB3 . 34785 1 11 . 1 . 1 8 8 LEU HG H 1 1.151 0.021 . 1 . . . . A 8 LEU HG . 34785 1 12 . 1 . 1 8 8 LEU HD11 H 1 -0.297 0.025 . 2 . . . . A 8 LEU HD11 . 34785 1 13 . 1 . 1 8 8 LEU HD12 H 1 -0.297 0.025 . 2 . . . . A 8 LEU HD12 . 34785 1 14 . 1 . 1 8 8 LEU HD13 H 1 -0.297 0.025 . 2 . . . . A 8 LEU HD13 . 34785 1 15 . 1 . 1 8 8 LEU HD21 H 1 0.709 0.017 . 2 . . . . A 8 LEU HD21 . 34785 1 16 . 1 . 1 8 8 LEU HD22 H 1 0.709 0.017 . 2 . . . . A 8 LEU HD22 . 34785 1 17 . 1 . 1 8 8 LEU HD23 H 1 0.709 0.017 . 2 . . . . A 8 LEU HD23 . 34785 1 18 . 1 . 1 8 8 LEU C C 13 169.413 0 . 1 . . . . A 8 LEU C . 34785 1 19 . 1 . 1 8 8 LEU CA C 13 52.865 0.096 . 1 . . . . A 8 LEU CA . 34785 1 20 . 1 . 1 8 8 LEU CB C 13 45.65 0.304 . 1 . . . . A 8 LEU CB . 34785 1 21 . 1 . 1 8 8 LEU CG C 13 26.191 0.206 . 1 . . . . A 8 LEU CG . 34785 1 22 . 1 . 1 8 8 LEU CD1 C 13 22.365 0.13 . 2 . . . . A 8 LEU CD1 . 34785 1 23 . 1 . 1 8 8 LEU CD2 C 13 23.248 0.141 . 2 . . . . A 8 LEU CD2 . 34785 1 24 . 1 . 1 8 8 LEU N N 15 120.583 0.132 . 1 . . . . A 8 LEU N . 34785 1 25 . 1 . 1 9 9 VAL H H 1 9.137 0.018 . 1 . . . . A 9 VAL H . 34785 1 26 . 1 . 1 9 9 VAL HA H 1 5.34 0.021 . 1 . . . . A 9 VAL HA . 34785 1 27 . 1 . 1 9 9 VAL HB H 1 2.129 0.017 . 1 . . . . A 9 VAL HB . 34785 1 28 . 1 . 1 9 9 VAL HG11 H 1 0.91 0.011 . 2 . . . . A 9 VAL HG11 . 34785 1 29 . 1 . 1 9 9 VAL HG12 H 1 0.91 0.011 . 2 . . . . A 9 VAL HG12 . 34785 1 30 . 1 . 1 9 9 VAL HG13 H 1 0.91 0.011 . 2 . . . . A 9 VAL HG13 . 34785 1 31 . 1 . 1 9 9 VAL HG21 H 1 1.139 0.017 . 2 . . . . A 9 VAL HG21 . 34785 1 32 . 1 . 1 9 9 VAL HG22 H 1 1.139 0.017 . 2 . . . . A 9 VAL HG22 . 34785 1 33 . 1 . 1 9 9 VAL HG23 H 1 1.139 0.017 . 2 . . . . A 9 VAL HG23 . 34785 1 34 . 1 . 1 9 9 VAL C C 13 165.137 0 . 1 . . . . A 9 VAL C . 34785 1 35 . 1 . 1 9 9 VAL CA C 13 57.512 0.098 . 1 . . . . A 9 VAL CA . 34785 1 36 . 1 . 1 9 9 VAL CB C 13 35.557 0.115 . 1 . . . . A 9 VAL CB . 34785 1 37 . 1 . 1 9 9 VAL CG1 C 13 20.56 0.175 . 2 . . . . A 9 VAL CG1 . 34785 1 38 . 1 . 1 9 9 VAL CG2 C 13 23.698 0.146 . 2 . . . . A 9 VAL CG2 . 34785 1 39 . 1 . 1 9 9 VAL N N 15 111.098 0.139 . 1 . . . . A 9 VAL N . 34785 1 40 . 1 . 1 10 10 LEU H H 1 9.208 0.027 . 1 . . . . A 10 LEU H . 34785 1 41 . 1 . 1 10 10 LEU HA H 1 5.243 0.012 . 1 . . . . A 10 LEU HA . 34785 1 42 . 1 . 1 10 10 LEU HB2 H 1 1.531 0.021 . 2 . . . . A 10 LEU HB2 . 34785 1 43 . 1 . 1 10 10 LEU HB3 H 1 1.971 0.06 . 2 . . . . A 10 LEU HB3 . 34785 1 44 . 1 . 1 10 10 LEU HG H 1 1.326 0.02 . 1 . . . . A 10 LEU HG . 34785 1 45 . 1 . 1 10 10 LEU HD11 H 1 0.942 0.022 . 2 . . . . A 10 LEU HD11 . 34785 1 46 . 1 . 1 10 10 LEU HD12 H 1 0.942 0.022 . 2 . . . . A 10 LEU HD12 . 34785 1 47 . 1 . 1 10 10 LEU HD13 H 1 0.942 0.022 . 2 . . . . A 10 LEU HD13 . 34785 1 48 . 1 . 1 10 10 LEU HD21 H 1 0.966 0.015 . 2 . . . . A 10 LEU HD21 . 34785 1 49 . 1 . 1 10 10 LEU HD22 H 1 0.966 0.015 . 2 . . . . A 10 LEU HD22 . 34785 1 50 . 1 . 1 10 10 LEU HD23 H 1 0.966 0.015 . 2 . . . . A 10 LEU HD23 . 34785 1 51 . 1 . 1 10 10 LEU C C 13 168.963 0 . 1 . . . . A 10 LEU C . 34785 1 52 . 1 . 1 10 10 LEU CA C 13 52.609 0.123 . 1 . . . . A 10 LEU CA . 34785 1 53 . 1 . 1 10 10 LEU CB C 13 46.385 0.078 . 1 . . . . A 10 LEU CB . 34785 1 54 . 1 . 1 10 10 LEU CG C 13 27.082 0.058 . 1 . . . . A 10 LEU CG . 34785 1 55 . 1 . 1 10 10 LEU CD1 C 13 24.001 0.091 . 2 . . . . A 10 LEU CD1 . 34785 1 56 . 1 . 1 10 10 LEU CD2 C 13 26.463 0.12 . 2 . . . . A 10 LEU CD2 . 34785 1 57 . 1 . 1 10 10 LEU N N 15 124.009 0.147 . 1 . . . . A 10 LEU N . 34785 1 58 . 1 . 1 11 11 ALA H H 1 9.516 0.014 . 1 . . . . A 11 ALA H . 34785 1 59 . 1 . 1 11 11 ALA HA H 1 4.701 0.019 . 1 . . . . A 11 ALA HA . 34785 1 60 . 1 . 1 11 11 ALA HB1 H 1 1.777 0.025 . 1 . . . . A 11 ALA HB1 . 34785 1 61 . 1 . 1 11 11 ALA HB2 H 1 1.777 0.025 . 1 . . . . A 11 ALA HB2 . 34785 1 62 . 1 . 1 11 11 ALA HB3 H 1 1.777 0.025 . 1 . . . . A 11 ALA HB3 . 34785 1 63 . 1 . 1 11 11 ALA C C 13 170.401 0 . 1 . . . . A 11 ALA C . 34785 1 64 . 1 . 1 11 11 ALA CA C 13 52.589 0.119 . 1 . . . . A 11 ALA CA . 34785 1 65 . 1 . 1 11 11 ALA CB C 13 19.392 0.137 . 1 . . . . A 11 ALA CB . 34785 1 66 . 1 . 1 11 11 ALA N N 15 128.064 0.09 . 1 . . . . A 11 ALA N . 34785 1 67 . 1 . 1 12 12 LEU H H 1 9.503 0.022 . 1 . . . . A 12 LEU H . 34785 1 68 . 1 . 1 12 12 LEU HA H 1 3.955 0.018 . 1 . . . . A 12 LEU HA . 34785 1 69 . 1 . 1 12 12 LEU HB2 H 1 0.727 0.014 . 2 . . . . A 12 LEU HB2 . 34785 1 70 . 1 . 1 12 12 LEU HB3 H 1 1.373 0.028 . 2 . . . . A 12 LEU HB3 . 34785 1 71 . 1 . 1 12 12 LEU HG H 1 1.573 0.015 . 1 . . . . A 12 LEU HG . 34785 1 72 . 1 . 1 12 12 LEU HD11 H 1 0.749 0.023 . 2 . . . . A 12 LEU HD11 . 34785 1 73 . 1 . 1 12 12 LEU HD12 H 1 0.749 0.023 . 2 . . . . A 12 LEU HD12 . 34785 1 74 . 1 . 1 12 12 LEU HD13 H 1 0.749 0.023 . 2 . . . . A 12 LEU HD13 . 34785 1 75 . 1 . 1 12 12 LEU HD21 H 1 0.876 0.014 . 2 . . . . A 12 LEU HD21 . 34785 1 76 . 1 . 1 12 12 LEU HD22 H 1 0.876 0.014 . 2 . . . . A 12 LEU HD22 . 34785 1 77 . 1 . 1 12 12 LEU HD23 H 1 0.876 0.014 . 2 . . . . A 12 LEU HD23 . 34785 1 78 . 1 . 1 12 12 LEU C C 13 167.419 0 . 1 . . . . A 12 LEU C . 34785 1 79 . 1 . 1 12 12 LEU CA C 13 55.752 0.116 . 1 . . . . A 12 LEU CA . 34785 1 80 . 1 . 1 12 12 LEU CB C 13 42.861 0.086 . 1 . . . . A 12 LEU CB . 34785 1 81 . 1 . 1 12 12 LEU CG C 13 26.491 0.103 . 1 . . . . A 12 LEU CG . 34785 1 82 . 1 . 1 12 12 LEU CD1 C 13 21.612 0.163 . 2 . . . . A 12 LEU CD1 . 34785 1 83 . 1 . 1 12 12 LEU CD2 C 13 25.422 0.123 . 2 . . . . A 12 LEU CD2 . 34785 1 84 . 1 . 1 12 12 LEU N N 15 128.35 0.15 . 1 . . . . A 12 LEU N . 34785 1 85 . 1 . 1 13 13 TYR H H 1 7.193 0.021 . 1 . . . . A 13 TYR H . 34785 1 86 . 1 . 1 13 13 TYR HA H 1 4.699 0.023 . 1 . . . . A 13 TYR HA . 34785 1 87 . 1 . 1 13 13 TYR HB2 H 1 1.962 0.037 . 2 . . . . A 13 TYR HB2 . 34785 1 88 . 1 . 1 13 13 TYR HB3 H 1 3.328 0.011 . 2 . . . . A 13 TYR HB3 . 34785 1 89 . 1 . 1 13 13 TYR C C 13 166.136 0 . 1 . . . . A 13 TYR C . 34785 1 90 . 1 . 1 13 13 TYR CA C 13 55.252 0.196 . 1 . . . . A 13 TYR CA . 34785 1 91 . 1 . 1 13 13 TYR CB C 13 43.429 0.217 . 1 . . . . A 13 TYR CB . 34785 1 92 . 1 . 1 13 13 TYR N N 15 110.147 0.089 . 1 . . . . A 13 TYR N . 34785 1 93 . 1 . 1 14 14 ASP H H 1 8.634 0.023 . 1 . . . . A 14 ASP H . 34785 1 94 . 1 . 1 14 14 ASP HA H 1 4.745 0.022 . 1 . . . . A 14 ASP HA . 34785 1 95 . 1 . 1 14 14 ASP HB2 H 1 2.753 0.021 . 2 . . . . A 14 ASP HB2 . 34785 1 96 . 1 . 1 14 14 ASP HB3 H 1 2.968 0.013 . 2 . . . . A 14 ASP HB3 . 34785 1 97 . 1 . 1 14 14 ASP C C 13 168.926 0 . 1 . . . . A 14 ASP C . 34785 1 98 . 1 . 1 14 14 ASP CA C 13 54.673 0.16 . 1 . . . . A 14 ASP CA . 34785 1 99 . 1 . 1 14 14 ASP CB C 13 41.735 0.117 . 1 . . . . A 14 ASP CB . 34785 1 100 . 1 . 1 14 14 ASP N N 15 117.458 0.131 . 1 . . . . A 14 ASP N . 34785 1 101 . 1 . 1 15 15 TYR H H 1 8.724 0.033 . 1 . . . . A 15 TYR H . 34785 1 102 . 1 . 1 15 15 TYR HA H 1 4.727 0.016 . 1 . . . . A 15 TYR HA . 34785 1 103 . 1 . 1 15 15 TYR HB2 H 1 3.206 0.019 . 2 . . . . A 15 TYR HB2 . 34785 1 104 . 1 . 1 15 15 TYR HB3 H 1 3.206 0.019 . 2 . . . . A 15 TYR HB3 . 34785 1 105 . 1 . 1 15 15 TYR C C 13 165.167 0 . 1 . . . . A 15 TYR C . 34785 1 106 . 1 . 1 15 15 TYR CA C 13 60.127 0.164 . 1 . . . . A 15 TYR CA . 34785 1 107 . 1 . 1 15 15 TYR CB C 13 43.511 0.134 . 1 . . . . A 15 TYR CB . 34785 1 108 . 1 . 1 15 15 TYR N N 15 118.456 0.206 . 1 . . . . A 15 TYR N . 34785 1 109 . 1 . 1 16 16 GLN H H 1 7.881 0.016 . 1 . . . . A 16 GLN H . 34785 1 110 . 1 . 1 16 16 GLN HA H 1 4.641 0.018 . 1 . . . . A 16 GLN HA . 34785 1 111 . 1 . 1 16 16 GLN HB2 H 1 1.906 0.031 . 2 . . . . A 16 GLN HB2 . 34785 1 112 . 1 . 1 16 16 GLN HB3 H 1 1.906 0.031 . 2 . . . . A 16 GLN HB3 . 34785 1 113 . 1 . 1 16 16 GLN HG2 H 1 2.408 0.011 . 2 . . . . A 16 GLN HG2 . 34785 1 114 . 1 . 1 16 16 GLN HG3 H 1 2.408 0.011 . 2 . . . . A 16 GLN HG3 . 34785 1 115 . 1 . 1 16 16 GLN C C 13 166.539 0 . 1 . . . . A 16 GLN C . 34785 1 116 . 1 . 1 16 16 GLN CA C 13 54.1 0.161 . 1 . . . . A 16 GLN CA . 34785 1 117 . 1 . 1 16 16 GLN CB C 13 29.065 0.089 . 1 . . . . A 16 GLN CB . 34785 1 118 . 1 . 1 16 16 GLN CG C 13 33.714 0.11 . 1 . . . . A 16 GLN CG . 34785 1 119 . 1 . 1 16 16 GLN N N 15 126.589 0.128 . 1 . . . . A 16 GLN N . 34785 1 120 . 1 . 1 17 17 GLU H H 1 7.948 0.021 . 1 . . . . A 17 GLU H . 34785 1 121 . 1 . 1 17 17 GLU HA H 1 4.463 0.025 . 1 . . . . A 17 GLU HA . 34785 1 122 . 1 . 1 17 17 GLU HB2 H 1 1.742 0.011 . 2 . . . . A 17 GLU HB2 . 34785 1 123 . 1 . 1 17 17 GLU HB3 H 1 2.102 0.016 . 2 . . . . A 17 GLU HB3 . 34785 1 124 . 1 . 1 17 17 GLU HG2 H 1 2.029 0.017 . 2 . . . . A 17 GLU HG2 . 34785 1 125 . 1 . 1 17 17 GLU HG3 H 1 2.188 0.021 . 2 . . . . A 17 GLU HG3 . 34785 1 126 . 1 . 1 17 17 GLU C C 13 168.206 0 . 1 . . . . A 17 GLU C . 34785 1 127 . 1 . 1 17 17 GLU CA C 13 55.832 0.1 . 1 . . . . A 17 GLU CA . 34785 1 128 . 1 . 1 17 17 GLU CB C 13 30.993 0.242 . 1 . . . . A 17 GLU CB . 34785 1 129 . 1 . 1 17 17 GLU CG C 13 34.926 0.172 . 1 . . . . A 17 GLU CG . 34785 1 130 . 1 . 1 17 17 GLU N N 15 122.739 0.108 . 1 . . . . A 17 GLU N . 34785 1 131 . 1 . 1 18 18 LYS H H 1 8.896 0.026 . 1 . . . . A 18 LYS H . 34785 1 132 . 1 . 1 18 18 LYS HA H 1 4.603 0.016 . 1 . . . . A 18 LYS HA . 34785 1 133 . 1 . 1 18 18 LYS HB2 H 1 2.049 0.022 . 2 . . . . A 18 LYS HB2 . 34785 1 134 . 1 . 1 18 18 LYS HB3 H 1 2.226 0.02 . 2 . . . . A 18 LYS HB3 . 34785 1 135 . 1 . 1 18 18 LYS HG2 H 1 1.615 0.033 . 2 . . . . A 18 LYS HG2 . 34785 1 136 . 1 . 1 18 18 LYS HG3 H 1 1.79 0.033 . 2 . . . . A 18 LYS HG3 . 34785 1 137 . 1 . 1 18 18 LYS C C 13 167.005 0 . 1 . . . . A 18 LYS C . 34785 1 138 . 1 . 1 18 18 LYS CA C 13 54.623 0.177 . 1 . . . . A 18 LYS CA . 34785 1 139 . 1 . 1 18 18 LYS CB C 13 33.984 0.109 . 1 . . . . A 18 LYS CB . 34785 1 140 . 1 . 1 18 18 LYS CG C 13 23.962 0.179 . 1 . . . . A 18 LYS CG . 34785 1 141 . 1 . 1 18 18 LYS CD C 13 29.61 0 . 1 . . . . A 18 LYS CD . 34785 1 142 . 1 . 1 18 18 LYS N N 15 120.015 0.347 . 1 . . . . A 18 LYS N . 34785 1 143 . 1 . 1 19 19 SER H H 1 7.422 0.024 . 1 . . . . A 19 SER H . 34785 1 144 . 1 . 1 19 19 SER HA H 1 4.131 0.023 . 1 . . . . A 19 SER HA . 34785 1 145 . 1 . 1 19 19 SER HB2 H 1 3.357 0.02 . 2 . . . . A 19 SER HB2 . 34785 1 146 . 1 . 1 19 19 SER HB3 H 1 3.526 0.026 . 2 . . . . A 19 SER HB3 . 34785 1 147 . 1 . 1 19 19 SER C C 13 165.628 0 . 1 . . . . A 19 SER C . 34785 1 148 . 1 . 1 19 19 SER CA C 13 56.589 0.135 . 1 . . . . A 19 SER CA . 34785 1 149 . 1 . 1 19 19 SER CB C 13 63.38 0.106 . 1 . . . . A 19 SER CB . 34785 1 150 . 1 . 1 19 19 SER N N 15 111.416 0.12 . 1 . . . . A 19 SER N . 34785 1 151 . 1 . 1 20 20 PRO HA H 1 4.528 0.017 . 1 . . . . A 20 PRO HA . 34785 1 152 . 1 . 1 20 20 PRO HB2 H 1 2.09 0.016 . 2 . . . . A 20 PRO HB2 . 34785 1 153 . 1 . 1 20 20 PRO HB3 H 1 2.57 0.013 . 2 . . . . A 20 PRO HB3 . 34785 1 154 . 1 . 1 20 20 PRO HG2 H 1 1.43 0.016 . 2 . . . . A 20 PRO HG2 . 34785 1 155 . 1 . 1 20 20 PRO HG3 H 1 1.906 0.012 . 2 . . . . A 20 PRO HG3 . 34785 1 156 . 1 . 1 20 20 PRO HD2 H 1 1.693 0.013 . 2 . . . . A 20 PRO HD2 . 34785 1 157 . 1 . 1 20 20 PRO HD3 H 1 2.717 0.021 . 2 . . . . A 20 PRO HD3 . 34785 1 158 . 1 . 1 20 20 PRO C C 13 169.452 0 . 1 . . . . A 20 PRO C . 34785 1 159 . 1 . 1 20 20 PRO CA C 13 65.202 0.137 . 1 . . . . A 20 PRO CA . 34785 1 160 . 1 . 1 20 20 PRO CB C 13 31.626 0.11 . 1 . . . . A 20 PRO CB . 34785 1 161 . 1 . 1 20 20 PRO CG C 13 27.129 0.15 . 1 . . . . A 20 PRO CG . 34785 1 162 . 1 . 1 20 20 PRO CD C 13 49.937 0.08 . 1 . . . . A 20 PRO CD . 34785 1 163 . 1 . 1 21 21 ARG H H 1 8.062 0.156 . 1 . . . . A 21 ARG H . 34785 1 164 . 1 . 1 21 21 ARG C C 13 169.166 0 . 1 . . . . A 21 ARG C . 34785 1 165 . 1 . 1 21 21 ARG CA C 13 55.418 0 . 1 . . . . A 21 ARG CA . 34785 1 166 . 1 . 1 21 21 ARG CB C 13 28.482 0 . 1 . . . . A 21 ARG CB . 34785 1 167 . 1 . 1 21 21 ARG N N 15 112.629 0.129 . 1 . . . . A 21 ARG N . 34785 1 168 . 1 . 1 22 22 GLU H H 1 7.944 0.015 . 1 . . . . A 22 GLU H . 34785 1 169 . 1 . 1 22 22 GLU HA H 1 5.443 0.021 . 1 . . . . A 22 GLU HA . 34785 1 170 . 1 . 1 22 22 GLU HB2 H 1 1.978 0.025 . 2 . . . . A 22 GLU HB2 . 34785 1 171 . 1 . 1 22 22 GLU HB3 H 1 2.167 0.037 . 2 . . . . A 22 GLU HB3 . 34785 1 172 . 1 . 1 22 22 GLU HG2 H 1 2.228 0.053 . 2 . . . . A 22 GLU HG2 . 34785 1 173 . 1 . 1 22 22 GLU HG3 H 1 2.507 0.017 . 2 . . . . A 22 GLU HG3 . 34785 1 174 . 1 . 1 22 22 GLU C C 13 167.195 0 . 1 . . . . A 22 GLU C . 34785 1 175 . 1 . 1 22 22 GLU CA C 13 55.842 0.155 . 1 . . . . A 22 GLU CA . 34785 1 176 . 1 . 1 22 22 GLU CB C 13 33.608 0.131 . 1 . . . . A 22 GLU CB . 34785 1 177 . 1 . 1 22 22 GLU CG C 13 37.271 0.133 . 1 . . . . A 22 GLU CG . 34785 1 178 . 1 . 1 22 22 GLU N N 15 122.905 0.106 . 1 . . . . A 22 GLU N . 34785 1 179 . 1 . 1 23 23 VAL H H 1 7.753 0.03 . 1 . . . . A 23 VAL H . 34785 1 180 . 1 . 1 23 23 VAL HA H 1 4.733 0.011 . 1 . . . . A 23 VAL HA . 34785 1 181 . 1 . 1 23 23 VAL HB H 1 2.018 0.023 . 1 . . . . A 23 VAL HB . 34785 1 182 . 1 . 1 23 23 VAL HG11 H 1 0.711 0.026 . 2 . . . . A 23 VAL HG11 . 34785 1 183 . 1 . 1 23 23 VAL HG12 H 1 0.711 0.026 . 2 . . . . A 23 VAL HG12 . 34785 1 184 . 1 . 1 23 23 VAL HG13 H 1 0.711 0.026 . 2 . . . . A 23 VAL HG13 . 34785 1 185 . 1 . 1 23 23 VAL HG21 H 1 0.73 0.025 . 2 . . . . A 23 VAL HG21 . 34785 1 186 . 1 . 1 23 23 VAL HG22 H 1 0.73 0.025 . 2 . . . . A 23 VAL HG22 . 34785 1 187 . 1 . 1 23 23 VAL HG23 H 1 0.73 0.025 . 2 . . . . A 23 VAL HG23 . 34785 1 188 . 1 . 1 23 23 VAL C C 13 164.438 0 . 1 . . . . A 23 VAL C . 34785 1 189 . 1 . 1 23 23 VAL CA C 13 59.301 0.146 . 1 . . . . A 23 VAL CA . 34785 1 190 . 1 . 1 23 23 VAL CB C 13 35.263 0.147 . 1 . . . . A 23 VAL CB . 34785 1 191 . 1 . 1 23 23 VAL CG1 C 13 19.767 0.118 . 2 . . . . A 23 VAL CG1 . 34785 1 192 . 1 . 1 23 23 VAL CG2 C 13 21.45 0.126 . 2 . . . . A 23 VAL CG2 . 34785 1 193 . 1 . 1 23 23 VAL N N 15 112.079 0.244 . 1 . . . . A 23 VAL N . 34785 1 194 . 1 . 1 24 24 THR H H 1 6.593 0.034 . 1 . . . . A 24 THR H . 34785 1 195 . 1 . 1 24 24 THR HA H 1 5.399 0.007 . 1 . . . . A 24 THR HA . 34785 1 196 . 1 . 1 24 24 THR HB H 1 4.03 0.02 . 1 . . . . A 24 THR HB . 34785 1 197 . 1 . 1 24 24 THR HG21 H 1 1.506 0.015 . 1 . . . . A 24 THR HG21 . 34785 1 198 . 1 . 1 24 24 THR HG22 H 1 1.506 0.015 . 1 . . . . A 24 THR HG22 . 34785 1 199 . 1 . 1 24 24 THR HG23 H 1 1.506 0.015 . 1 . . . . A 24 THR HG23 . 34785 1 200 . 1 . 1 24 24 THR C C 13 166.672 0 . 1 . . . . A 24 THR C . 34785 1 201 . 1 . 1 24 24 THR CA C 13 61.927 0.073 . 1 . . . . A 24 THR CA . 34785 1 202 . 1 . 1 24 24 THR CB C 13 71.525 0.091 . 1 . . . . A 24 THR CB . 34785 1 203 . 1 . 1 24 24 THR CG2 C 13 21.319 0.189 . 1 . . . . A 24 THR CG2 . 34785 1 204 . 1 . 1 24 24 THR N N 15 116.957 0.113 . 1 . . . . A 24 THR N . 34785 1 205 . 1 . 1 25 25 MET H H 1 9.627 0.021 . 1 . . . . A 25 MET H . 34785 1 206 . 1 . 1 25 25 MET HA H 1 5.149 0.009 . 1 . . . . A 25 MET HA . 34785 1 207 . 1 . 1 25 25 MET HB2 H 1 1.895 0.014 . 2 . . . . A 25 MET HB2 . 34785 1 208 . 1 . 1 25 25 MET HB3 H 1 2.344 0.028 . 2 . . . . A 25 MET HB3 . 34785 1 209 . 1 . 1 25 25 MET HG2 H 1 2.347 0.025 . 2 . . . . A 25 MET HG2 . 34785 1 210 . 1 . 1 25 25 MET HG3 H 1 2.747 0.018 . 2 . . . . A 25 MET HG3 . 34785 1 211 . 1 . 1 25 25 MET HE1 H 1 2.384 0.021 . 1 . . . . A 25 MET HE1 . 34785 1 212 . 1 . 1 25 25 MET HE2 H 1 2.384 0.021 . 1 . . . . A 25 MET HE2 . 34785 1 213 . 1 . 1 25 25 MET HE3 H 1 2.384 0.021 . 1 . . . . A 25 MET HE3 . 34785 1 214 . 1 . 1 25 25 MET C C 13 165.891 0 . 1 . . . . A 25 MET C . 34785 1 215 . 1 . 1 25 25 MET CA C 13 53.73 0.075 . 1 . . . . A 25 MET CA . 34785 1 216 . 1 . 1 25 25 MET CB C 13 36.261 0.123 . 1 . . . . A 25 MET CB . 34785 1 217 . 1 . 1 25 25 MET CG C 13 31.513 0.179 . 1 . . . . A 25 MET CG . 34785 1 218 . 1 . 1 25 25 MET CE C 13 19.264 0.132 . 1 . . . . A 25 MET CE . 34785 1 219 . 1 . 1 25 25 MET N N 15 121.475 0.125 . 1 . . . . A 25 MET N . 34785 1 220 . 1 . 1 26 26 LYS H H 1 9.288 0.017 . 1 . . . . A 26 LYS H . 34785 1 221 . 1 . 1 26 26 LYS HA H 1 5.067 0.017 . 1 . . . . A 26 LYS HA . 34785 1 222 . 1 . 1 26 26 LYS HB2 H 1 1.887 0.022 . 2 . . . . A 26 LYS HB2 . 34785 1 223 . 1 . 1 26 26 LYS HB3 H 1 1.887 0.022 . 2 . . . . A 26 LYS HB3 . 34785 1 224 . 1 . 1 26 26 LYS HG2 H 1 1.532 0.021 . 2 . . . . A 26 LYS HG2 . 34785 1 225 . 1 . 1 26 26 LYS HG3 H 1 1.532 0.021 . 2 . . . . A 26 LYS HG3 . 34785 1 226 . 1 . 1 26 26 LYS HD2 H 1 1.86 0.042 . 2 . . . . A 26 LYS HD2 . 34785 1 227 . 1 . 1 26 26 LYS HD3 H 1 1.86 0.042 . 2 . . . . A 26 LYS HD3 . 34785 1 228 . 1 . 1 26 26 LYS HE2 H 1 2.611 0 . 2 . . . . A 26 LYS HE2 . 34785 1 229 . 1 . 1 26 26 LYS HE3 H 1 3.15 0.007 . 2 . . . . A 26 LYS HE3 . 34785 1 230 . 1 . 1 26 26 LYS C C 13 167.456 0 . 1 . . . . A 26 LYS C . 34785 1 231 . 1 . 1 26 26 LYS CA C 13 53.36 0.23 . 1 . . . . A 26 LYS CA . 34785 1 232 . 1 . 1 26 26 LYS CB C 13 33.982 0.13 . 1 . . . . A 26 LYS CB . 34785 1 233 . 1 . 1 26 26 LYS CG C 13 24.227 0.203 . 1 . . . . A 26 LYS CG . 34785 1 234 . 1 . 1 26 26 LYS CD C 13 28.839 0.306 . 1 . . . . A 26 LYS CD . 34785 1 235 . 1 . 1 26 26 LYS CE C 13 41.958 0.188 . 1 . . . . A 26 LYS CE . 34785 1 236 . 1 . 1 26 26 LYS N N 15 125.123 0.153 . 1 . . . . A 26 LYS N . 34785 1 237 . 1 . 1 27 27 LYS H H 1 9.282 0.024 . 1 . . . . A 27 LYS H . 34785 1 238 . 1 . 1 27 27 LYS HA H 1 3.387 0.022 . 1 . . . . A 27 LYS HA . 34785 1 239 . 1 . 1 27 27 LYS HB2 H 1 1.227 0.027 . 2 . . . . A 27 LYS HB2 . 34785 1 240 . 1 . 1 27 27 LYS HB3 H 1 1.666 0.041 . 2 . . . . A 27 LYS HB3 . 34785 1 241 . 1 . 1 27 27 LYS HG2 H 1 1.211 0.029 . 2 . . . . A 27 LYS HG2 . 34785 1 242 . 1 . 1 27 27 LYS HG3 H 1 1.211 0.029 . 2 . . . . A 27 LYS HG3 . 34785 1 243 . 1 . 1 27 27 LYS HD2 H 1 1.771 0.02 . 2 . . . . A 27 LYS HD2 . 34785 1 244 . 1 . 1 27 27 LYS HD3 H 1 1.771 0.02 . 2 . . . . A 27 LYS HD3 . 34785 1 245 . 1 . 1 27 27 LYS HE2 H 1 3.101 0.022 . 2 . . . . A 27 LYS HE2 . 34785 1 246 . 1 . 1 27 27 LYS HE3 H 1 3.101 0.022 . 2 . . . . A 27 LYS HE3 . 34785 1 247 . 1 . 1 27 27 LYS C C 13 170.336 0 . 1 . . . . A 27 LYS C . 34785 1 248 . 1 . 1 27 27 LYS CA C 13 58.33 0.099 . 1 . . . . A 27 LYS CA . 34785 1 249 . 1 . 1 27 27 LYS CB C 13 32.247 0.125 . 1 . . . . A 27 LYS CB . 34785 1 250 . 1 . 1 27 27 LYS CG C 13 24.071 0.12 . 1 . . . . A 27 LYS CG . 34785 1 251 . 1 . 1 27 27 LYS CD C 13 29.456 0.093 . 1 . . . . A 27 LYS CD . 34785 1 252 . 1 . 1 27 27 LYS CE C 13 41.764 0.147 . 1 . . . . A 27 LYS CE . 34785 1 253 . 1 . 1 27 27 LYS N N 15 122.348 0.104 . 1 . . . . A 27 LYS N . 34785 1 254 . 1 . 1 28 28 GLY H H 1 9.143 0.016 . 1 . . . . A 28 GLY H . 34785 1 255 . 1 . 1 28 28 GLY HA2 H 1 3.626 0.019 . 2 . . . . A 28 GLY HA2 . 34785 1 256 . 1 . 1 28 28 GLY HA3 H 1 4.545 0.018 . 2 . . . . A 28 GLY HA3 . 34785 1 257 . 1 . 1 28 28 GLY C C 13 166.055 0 . 1 . . . . A 28 GLY C . 34785 1 258 . 1 . 1 28 28 GLY CA C 13 44.924 0.124 . 1 . . . . A 28 GLY CA . 34785 1 259 . 1 . 1 28 28 GLY N N 15 117.018 0.126 . 1 . . . . A 28 GLY N . 34785 1 260 . 1 . 1 29 29 ASP H H 1 8.645 0.017 . 1 . . . . A 29 ASP H . 34785 1 261 . 1 . 1 29 29 ASP HA H 1 4.892 0.014 . 1 . . . . A 29 ASP HA . 34785 1 262 . 1 . 1 29 29 ASP HB2 H 1 2.571 0.014 . 2 . . . . A 29 ASP HB2 . 34785 1 263 . 1 . 1 29 29 ASP HB3 H 1 3.069 0.024 . 2 . . . . A 29 ASP HB3 . 34785 1 264 . 1 . 1 29 29 ASP C C 13 167.622 0 . 1 . . . . A 29 ASP C . 34785 1 265 . 1 . 1 29 29 ASP CA C 13 55.106 0.116 . 1 . . . . A 29 ASP CA . 34785 1 266 . 1 . 1 29 29 ASP CB C 13 42.015 0.128 . 1 . . . . A 29 ASP CB . 34785 1 267 . 1 . 1 29 29 ASP N N 15 122.382 0.142 . 1 . . . . A 29 ASP N . 34785 1 268 . 1 . 1 30 30 ILE H H 1 8.876 0.019 . 1 . . . . A 30 ILE H . 34785 1 269 . 1 . 1 30 30 ILE HA H 1 5.097 0.009 . 1 . . . . A 30 ILE HA . 34785 1 270 . 1 . 1 30 30 ILE HB H 1 2.475 0.018 . 1 . . . . A 30 ILE HB . 34785 1 271 . 1 . 1 30 30 ILE HG12 H 1 1.721 0.022 . 2 . . . . A 30 ILE HG12 . 34785 1 272 . 1 . 1 30 30 ILE HG13 H 1 1.721 0.022 . 2 . . . . A 30 ILE HG13 . 34785 1 273 . 1 . 1 30 30 ILE HG21 H 1 0.883 0.026 . 1 . . . . A 30 ILE HG21 . 34785 1 274 . 1 . 1 30 30 ILE HG22 H 1 0.883 0.026 . 1 . . . . A 30 ILE HG22 . 34785 1 275 . 1 . 1 30 30 ILE HG23 H 1 0.883 0.026 . 1 . . . . A 30 ILE HG23 . 34785 1 276 . 1 . 1 30 30 ILE HD11 H 1 1.104 0.009 . 1 . . . . A 30 ILE HD11 . 34785 1 277 . 1 . 1 30 30 ILE HD12 H 1 1.104 0.009 . 1 . . . . A 30 ILE HD12 . 34785 1 278 . 1 . 1 30 30 ILE HD13 H 1 1.104 0.009 . 1 . . . . A 30 ILE HD13 . 34785 1 279 . 1 . 1 30 30 ILE C C 13 169.146 0 . 1 . . . . A 30 ILE C . 34785 1 280 . 1 . 1 30 30 ILE CA C 13 58.014 0.091 . 1 . . . . A 30 ILE CA . 34785 1 281 . 1 . 1 30 30 ILE CB C 13 35.532 0.09 . 1 . . . . A 30 ILE CB . 34785 1 282 . 1 . 1 30 30 ILE CG1 C 13 26.502 0.223 . 1 . . . . A 30 ILE CG1 . 34785 1 283 . 1 . 1 30 30 ILE CG2 C 13 17.753 0.084 . 1 . . . . A 30 ILE CG2 . 34785 1 284 . 1 . 1 30 30 ILE CD1 C 13 11.008 0.071 . 1 . . . . A 30 ILE CD1 . 34785 1 285 . 1 . 1 30 30 ILE N N 15 120.11 0.175 . 1 . . . . A 30 ILE N . 34785 1 286 . 1 . 1 31 31 LEU H H 1 9.775 0.012 . 1 . . . . A 31 LEU H . 34785 1 287 . 1 . 1 31 31 LEU HA H 1 5.156 0.01 . 1 . . . . A 31 LEU HA . 34785 1 288 . 1 . 1 31 31 LEU HB2 H 1 1.594 0.024 . 2 . . . . A 31 LEU HB2 . 34785 1 289 . 1 . 1 31 31 LEU HB3 H 1 1.766 0.036 . 2 . . . . A 31 LEU HB3 . 34785 1 290 . 1 . 1 31 31 LEU HG H 1 1.828 0.012 . 1 . . . . A 31 LEU HG . 34785 1 291 . 1 . 1 31 31 LEU HD11 H 1 0.932 0.004 . 2 . . . . A 31 LEU HD11 . 34785 1 292 . 1 . 1 31 31 LEU HD12 H 1 0.932 0.004 . 2 . . . . A 31 LEU HD12 . 34785 1 293 . 1 . 1 31 31 LEU HD13 H 1 0.932 0.004 . 2 . . . . A 31 LEU HD13 . 34785 1 294 . 1 . 1 31 31 LEU HD21 H 1 1.084 0.012 . 2 . . . . A 31 LEU HD21 . 34785 1 295 . 1 . 1 31 31 LEU HD22 H 1 1.084 0.012 . 2 . . . . A 31 LEU HD22 . 34785 1 296 . 1 . 1 31 31 LEU HD23 H 1 1.084 0.012 . 2 . . . . A 31 LEU HD23 . 34785 1 297 . 1 . 1 31 31 LEU C C 13 168.979 0 . 1 . . . . A 31 LEU C . 34785 1 298 . 1 . 1 31 31 LEU CA C 13 52.88 0.063 . 1 . . . . A 31 LEU CA . 34785 1 299 . 1 . 1 31 31 LEU CB C 13 42.593 0.152 . 1 . . . . A 31 LEU CB . 34785 1 300 . 1 . 1 31 31 LEU CG C 13 27.389 0.104 . 1 . . . . A 31 LEU CG . 34785 1 301 . 1 . 1 31 31 LEU CD1 C 13 26.42 0.153 . 2 . . . . A 31 LEU CD1 . 34785 1 302 . 1 . 1 31 31 LEU CD2 C 13 27.288 0.117 . 2 . . . . A 31 LEU CD2 . 34785 1 303 . 1 . 1 31 31 LEU N N 15 128.782 0.132 . 1 . . . . A 31 LEU N . 34785 1 304 . 1 . 1 32 32 THR H H 1 8.409 0.016 . 1 . . . . A 32 THR H . 34785 1 305 . 1 . 1 32 32 THR HA H 1 4.754 0.016 . 1 . . . . A 32 THR HA . 34785 1 306 . 1 . 1 32 32 THR HB H 1 4.325 0.014 . 1 . . . . A 32 THR HB . 34785 1 307 . 1 . 1 32 32 THR HG21 H 1 1.351 0.016 . 1 . . . . A 32 THR HG21 . 34785 1 308 . 1 . 1 32 32 THR HG22 H 1 1.351 0.016 . 1 . . . . A 32 THR HG22 . 34785 1 309 . 1 . 1 32 32 THR HG23 H 1 1.351 0.016 . 1 . . . . A 32 THR HG23 . 34785 1 310 . 1 . 1 32 32 THR C C 13 166.092 0 . 1 . . . . A 32 THR C . 34785 1 311 . 1 . 1 32 32 THR CA C 13 62.681 0.095 . 1 . . . . A 32 THR CA . 34785 1 312 . 1 . 1 32 32 THR CB C 13 69.294 0.096 . 1 . . . . A 32 THR CB . 34785 1 313 . 1 . 1 32 32 THR CG2 C 13 22.79 0.158 . 1 . . . . A 32 THR CG2 . 34785 1 314 . 1 . 1 32 32 THR N N 15 119.155 0.138 . 1 . . . . A 32 THR N . 34785 1 315 . 1 . 1 33 33 LEU H H 1 9.123 0.015 . 1 . . . . A 33 LEU H . 34785 1 316 . 1 . 1 33 33 LEU HA H 1 4.405 0.018 . 1 . . . . A 33 LEU HA . 34785 1 317 . 1 . 1 33 33 LEU HB2 H 1 1.092 0.022 . 2 . . . . A 33 LEU HB2 . 34785 1 318 . 1 . 1 33 33 LEU HB3 H 1 1.896 0.012 . 2 . . . . A 33 LEU HB3 . 34785 1 319 . 1 . 1 33 33 LEU HG H 1 1.315 0.017 . 1 . . . . A 33 LEU HG . 34785 1 320 . 1 . 1 33 33 LEU HD11 H 1 0.469 0.022 . 2 . . . . A 33 LEU HD11 . 34785 1 321 . 1 . 1 33 33 LEU HD12 H 1 0.469 0.022 . 2 . . . . A 33 LEU HD12 . 34785 1 322 . 1 . 1 33 33 LEU HD13 H 1 0.469 0.022 . 2 . . . . A 33 LEU HD13 . 34785 1 323 . 1 . 1 33 33 LEU HD21 H 1 0.803 0.03 . 2 . . . . A 33 LEU HD21 . 34785 1 324 . 1 . 1 33 33 LEU HD22 H 1 0.803 0.03 . 2 . . . . A 33 LEU HD22 . 34785 1 325 . 1 . 1 33 33 LEU HD23 H 1 0.803 0.03 . 2 . . . . A 33 LEU HD23 . 34785 1 326 . 1 . 1 33 33 LEU C C 13 166.965 0 . 1 . . . . A 33 LEU C . 34785 1 327 . 1 . 1 33 33 LEU CA C 13 54.902 0.115 . 1 . . . . A 33 LEU CA . 34785 1 328 . 1 . 1 33 33 LEU CB C 13 42.899 0.09 . 1 . . . . A 33 LEU CB . 34785 1 329 . 1 . 1 33 33 LEU CG C 13 26.519 0.125 . 1 . . . . A 33 LEU CG . 34785 1 330 . 1 . 1 33 33 LEU CD1 C 13 23.693 0.07 . 2 . . . . A 33 LEU CD1 . 34785 1 331 . 1 . 1 33 33 LEU CD2 C 13 25.301 0.169 . 2 . . . . A 33 LEU CD2 . 34785 1 332 . 1 . 1 33 33 LEU N N 15 130.518 0.111 . 1 . . . . A 33 LEU N . 34785 1 333 . 1 . 1 34 34 LEU H H 1 9.18 0.029 . 1 . . . . A 34 LEU H . 34785 1 334 . 1 . 1 34 34 LEU HA H 1 4.687 0.019 . 1 . . . . A 34 LEU HA . 34785 1 335 . 1 . 1 34 34 LEU HB2 H 1 1.595 0.042 . 2 . . . . A 34 LEU HB2 . 34785 1 336 . 1 . 1 34 34 LEU HB3 H 1 1.595 0.042 . 2 . . . . A 34 LEU HB3 . 34785 1 337 . 1 . 1 34 34 LEU HG H 1 1.611 0.022 . 1 . . . . A 34 LEU HG . 34785 1 338 . 1 . 1 34 34 LEU HD11 H 1 0.773 0.035 . 2 . . . . A 34 LEU HD11 . 34785 1 339 . 1 . 1 34 34 LEU HD12 H 1 0.773 0.035 . 2 . . . . A 34 LEU HD12 . 34785 1 340 . 1 . 1 34 34 LEU HD13 H 1 0.773 0.035 . 2 . . . . A 34 LEU HD13 . 34785 1 341 . 1 . 1 34 34 LEU HD21 H 1 0.824 0.012 . 2 . . . . A 34 LEU HD21 . 34785 1 342 . 1 . 1 34 34 LEU HD22 H 1 0.824 0.012 . 2 . . . . A 34 LEU HD22 . 34785 1 343 . 1 . 1 34 34 LEU HD23 H 1 0.824 0.012 . 2 . . . . A 34 LEU HD23 . 34785 1 344 . 1 . 1 34 34 LEU C C 13 169.912 0 . 1 . . . . A 34 LEU C . 34785 1 345 . 1 . 1 34 34 LEU CA C 13 54.864 0.118 . 1 . . . . A 34 LEU CA . 34785 1 346 . 1 . 1 34 34 LEU CB C 13 42.902 0.092 . 1 . . . . A 34 LEU CB . 34785 1 347 . 1 . 1 34 34 LEU CG C 13 26.61 0.135 . 1 . . . . A 34 LEU CG . 34785 1 348 . 1 . 1 34 34 LEU CD1 C 13 22.052 0.164 . 2 . . . . A 34 LEU CD1 . 34785 1 349 . 1 . 1 34 34 LEU CD2 C 13 25.687 0.128 . 2 . . . . A 34 LEU CD2 . 34785 1 350 . 1 . 1 34 34 LEU N N 15 125.83 0.113 . 1 . . . . A 34 LEU N . 34785 1 351 . 1 . 1 35 35 ASN H H 1 7.678 0.022 . 1 . . . . A 35 ASN H . 34785 1 352 . 1 . 1 35 35 ASN HA H 1 4.901 0.009 . 1 . . . . A 35 ASN HA . 34785 1 353 . 1 . 1 35 35 ASN HB2 H 1 2.735 0.023 . 2 . . . . A 35 ASN HB2 . 34785 1 354 . 1 . 1 35 35 ASN HB3 H 1 2.97 0.007 . 2 . . . . A 35 ASN HB3 . 34785 1 355 . 1 . 1 35 35 ASN HD21 H 1 7.042 0.043 . 1 . . . . A 35 ASN HD21 . 34785 1 356 . 1 . 1 35 35 ASN HD22 H 1 8.253 0.027 . 1 . . . . A 35 ASN HD22 . 34785 1 357 . 1 . 1 35 35 ASN C C 13 166.994 0 . 1 . . . . A 35 ASN C . 34785 1 358 . 1 . 1 35 35 ASN CA C 13 54.029 0.094 . 1 . . . . A 35 ASN CA . 34785 1 359 . 1 . 1 35 35 ASN CB C 13 40.399 0.105 . 1 . . . . A 35 ASN CB . 34785 1 360 . 1 . 1 35 35 ASN CG C 13 168.166 0 . 1 . . . . A 35 ASN CG . 34785 1 361 . 1 . 1 35 35 ASN N N 15 114.192 0.101 . 1 . . . . A 35 ASN N . 34785 1 362 . 1 . 1 35 35 ASN ND2 N 15 116.678 0.152 . 1 . . . . A 35 ASN ND2 . 34785 1 363 . 1 . 1 36 36 SER H H 1 9.564 0.03 . 1 . . . . A 36 SER H . 34785 1 364 . 1 . 1 36 36 SER HA H 1 4.142 0.022 . 1 . . . . A 36 SER HA . 34785 1 365 . 1 . 1 36 36 SER HB2 H 1 2.081 0.023 . 2 . . . . A 36 SER HB2 . 34785 1 366 . 1 . 1 36 36 SER HB3 H 1 2.915 0.023 . 2 . . . . A 36 SER HB3 . 34785 1 367 . 1 . 1 36 36 SER C C 13 166.111 0 . 1 . . . . A 36 SER C . 34785 1 368 . 1 . 1 36 36 SER CA C 13 56.744 0.124 . 1 . . . . A 36 SER CA . 34785 1 369 . 1 . 1 36 36 SER CB C 13 61.882 0.09 . 1 . . . . A 36 SER CB . 34785 1 370 . 1 . 1 36 36 SER N N 15 125.255 0.205 . 1 . . . . A 36 SER N . 34785 1 371 . 1 . 1 37 37 THR H H 1 8.409 0.023 . 1 . . . . A 37 THR H . 34785 1 372 . 1 . 1 37 37 THR HA H 1 4.22 0.012 . 1 . . . . A 37 THR HA . 34785 1 373 . 1 . 1 37 37 THR HB H 1 4.456 0.018 . 1 . . . . A 37 THR HB . 34785 1 374 . 1 . 1 37 37 THR HG21 H 1 1.581 0.016 . 1 . . . . A 37 THR HG21 . 34785 1 375 . 1 . 1 37 37 THR HG22 H 1 1.581 0.016 . 1 . . . . A 37 THR HG22 . 34785 1 376 . 1 . 1 37 37 THR HG23 H 1 1.581 0.016 . 1 . . . . A 37 THR HG23 . 34785 1 377 . 1 . 1 37 37 THR C C 13 168.3 0 . 1 . . . . A 37 THR C . 34785 1 378 . 1 . 1 37 37 THR CA C 13 64.828 0.101 . 1 . . . . A 37 THR CA . 34785 1 379 . 1 . 1 37 37 THR CB C 13 70.458 0.118 . 1 . . . . A 37 THR CB . 34785 1 380 . 1 . 1 37 37 THR CG2 C 13 22.403 0.145 . 1 . . . . A 37 THR CG2 . 34785 1 381 . 1 . 1 37 37 THR N N 15 112.905 0.105 . 1 . . . . A 37 THR N . 34785 1 382 . 1 . 1 38 38 ASN H H 1 9.576 0.021 . 1 . . . . A 38 ASN H . 34785 1 383 . 1 . 1 38 38 ASN HA H 1 5.169 0.017 . 1 . . . . A 38 ASN HA . 34785 1 384 . 1 . 1 38 38 ASN HB2 H 1 3.213 0.029 . 2 . . . . A 38 ASN HB2 . 34785 1 385 . 1 . 1 38 38 ASN HB3 H 1 4.015 0.041 . 2 . . . . A 38 ASN HB3 . 34785 1 386 . 1 . 1 38 38 ASN C C 13 167.266 0 . 1 . . . . A 38 ASN C . 34785 1 387 . 1 . 1 38 38 ASN CA C 13 54.05 0.166 . 1 . . . . A 38 ASN CA . 34785 1 388 . 1 . 1 38 38 ASN CB C 13 41.336 0.092 . 1 . . . . A 38 ASN CB . 34785 1 389 . 1 . 1 38 38 ASN N N 15 126.039 0.077 . 1 . . . . A 38 ASN N . 34785 1 390 . 1 . 1 39 39 LYS H H 1 8.862 0.025 . 1 . . . . A 39 LYS H . 34785 1 391 . 1 . 1 39 39 LYS HA H 1 4.36 0.013 . 1 . . . . A 39 LYS HA . 34785 1 392 . 1 . 1 39 39 LYS HB2 H 1 1.928 0.02 . 2 . . . . A 39 LYS HB2 . 34785 1 393 . 1 . 1 39 39 LYS HB3 H 1 1.928 0.02 . 2 . . . . A 39 LYS HB3 . 34785 1 394 . 1 . 1 39 39 LYS HG2 H 1 1.473 0.023 . 2 . . . . A 39 LYS HG2 . 34785 1 395 . 1 . 1 39 39 LYS HG3 H 1 1.473 0.023 . 2 . . . . A 39 LYS HG3 . 34785 1 396 . 1 . 1 39 39 LYS HD2 H 1 1.786 0.013 . 2 . . . . A 39 LYS HD2 . 34785 1 397 . 1 . 1 39 39 LYS HD3 H 1 1.786 0.013 . 2 . . . . A 39 LYS HD3 . 34785 1 398 . 1 . 1 39 39 LYS HE2 H 1 3.12 0.015 . 2 . . . . A 39 LYS HE2 . 34785 1 399 . 1 . 1 39 39 LYS HE3 H 1 3.12 0.015 . 2 . . . . A 39 LYS HE3 . 34785 1 400 . 1 . 1 39 39 LYS C C 13 168.728 0 . 1 . . . . A 39 LYS C . 34785 1 401 . 1 . 1 39 39 LYS CA C 13 58.319 0.083 . 1 . . . . A 39 LYS CA . 34785 1 402 . 1 . 1 39 39 LYS CB C 13 32.767 0.089 . 1 . . . . A 39 LYS CB . 34785 1 403 . 1 . 1 39 39 LYS CG C 13 23.644 0.114 . 1 . . . . A 39 LYS CG . 34785 1 404 . 1 . 1 39 39 LYS CD C 13 29.344 0.111 . 1 . . . . A 39 LYS CD . 34785 1 405 . 1 . 1 39 39 LYS CE C 13 41.822 0.16 . 1 . . . . A 39 LYS CE . 34785 1 406 . 1 . 1 39 39 LYS N N 15 121.645 0.13 . 1 . . . . A 39 LYS N . 34785 1 407 . 1 . 1 40 40 ASP H H 1 8.17 0.022 . 1 . . . . A 40 ASP H . 34785 1 408 . 1 . 1 40 40 ASP HA H 1 4.686 0.022 . 1 . . . . A 40 ASP HA . 34785 1 409 . 1 . 1 40 40 ASP HB2 H 1 2.232 0.02 . 2 . . . . A 40 ASP HB2 . 34785 1 410 . 1 . 1 40 40 ASP HB3 H 1 2.855 0.018 . 2 . . . . A 40 ASP HB3 . 34785 1 411 . 1 . 1 40 40 ASP C C 13 169.531 0 . 1 . . . . A 40 ASP C . 34785 1 412 . 1 . 1 40 40 ASP CA C 13 55.513 0.09 . 1 . . . . A 40 ASP CA . 34785 1 413 . 1 . 1 40 40 ASP CB C 13 44.149 0.086 . 1 . . . . A 40 ASP CB . 34785 1 414 . 1 . 1 40 40 ASP N N 15 115.801 0.149 . 1 . . . . A 40 ASP N . 34785 1 415 . 1 . 1 41 41 TRP H H 1 8.663 0.014 . 1 . . . . A 41 TRP H . 34785 1 416 . 1 . 1 41 41 TRP HA H 1 5.112 0.009 . 1 . . . . A 41 TRP HA . 34785 1 417 . 1 . 1 41 41 TRP HB2 H 1 2.722 0.006 . 2 . . . . A 41 TRP HB2 . 34785 1 418 . 1 . 1 41 41 TRP HB3 H 1 3.064 0.011 . 2 . . . . A 41 TRP HB3 . 34785 1 419 . 1 . 1 41 41 TRP HE1 H 1 10.211 0.02 . 1 . . . . A 41 TRP HE1 . 34785 1 420 . 1 . 1 41 41 TRP C C 13 166.773 0 . 1 . . . . A 41 TRP C . 34785 1 421 . 1 . 1 41 41 TRP CA C 13 55.911 0.073 . 1 . . . . A 41 TRP CA . 34785 1 422 . 1 . 1 41 41 TRP CB C 13 32.361 0.084 . 1 . . . . A 41 TRP CB . 34785 1 423 . 1 . 1 41 41 TRP N N 15 122.818 0.139 . 1 . . . . A 41 TRP N . 34785 1 424 . 1 . 1 41 41 TRP NE1 N 15 128.812 0.094 . 1 . . . . A 41 TRP NE1 . 34785 1 425 . 1 . 1 42 42 TRP H H 1 9.491 0.018 . 1 . . . . A 42 TRP H . 34785 1 426 . 1 . 1 42 42 TRP HA H 1 5.712 0.021 . 1 . . . . A 42 TRP HA . 34785 1 427 . 1 . 1 42 42 TRP HB2 H 1 2.816 0.026 . 2 . . . . A 42 TRP HB2 . 34785 1 428 . 1 . 1 42 42 TRP HB3 H 1 3.116 0.015 . 2 . . . . A 42 TRP HB3 . 34785 1 429 . 1 . 1 42 42 TRP HE1 H 1 9.567 0.017 . 1 . . . . A 42 TRP HE1 . 34785 1 430 . 1 . 1 42 42 TRP C C 13 166.766 0 . 1 . . . . A 42 TRP C . 34785 1 431 . 1 . 1 42 42 TRP CA C 13 53.635 0.154 . 1 . . . . A 42 TRP CA . 34785 1 432 . 1 . 1 42 42 TRP CB C 13 31.608 0.146 . 1 . . . . A 42 TRP CB . 34785 1 433 . 1 . 1 42 42 TRP N N 15 124.213 0.109 . 1 . . . . A 42 TRP N . 34785 1 434 . 1 . 1 42 42 TRP NE1 N 15 130.137 0.087 . 1 . . . . A 42 TRP NE1 . 34785 1 435 . 1 . 1 43 43 LYS H H 1 9.176 0.03 . 1 . . . . A 43 LYS H . 34785 1 436 . 1 . 1 43 43 LYS HA H 1 4.401 0.021 . 1 . . . . A 43 LYS HA . 34785 1 437 . 1 . 1 43 43 LYS HB2 H 1 1.133 0.008 . 2 . . . . A 43 LYS HB2 . 34785 1 438 . 1 . 1 43 43 LYS HB3 H 1 1.133 0.008 . 2 . . . . A 43 LYS HB3 . 34785 1 439 . 1 . 1 43 43 LYS HG2 H 1 0.27 0.027 . 2 . . . . A 43 LYS HG2 . 34785 1 440 . 1 . 1 43 43 LYS HG3 H 1 1.017 0.024 . 2 . . . . A 43 LYS HG3 . 34785 1 441 . 1 . 1 43 43 LYS HD2 H 1 1.457 0.017 . 2 . . . . A 43 LYS HD2 . 34785 1 442 . 1 . 1 43 43 LYS HD3 H 1 1.457 0.017 . 2 . . . . A 43 LYS HD3 . 34785 1 443 . 1 . 1 43 43 LYS HE2 H 1 2.721 0.036 . 2 . . . . A 43 LYS HE2 . 34785 1 444 . 1 . 1 43 43 LYS HE3 H 1 2.721 0.036 . 2 . . . . A 43 LYS HE3 . 34785 1 445 . 1 . 1 43 43 LYS C C 13 167.942 0 . 1 . . . . A 43 LYS C . 34785 1 446 . 1 . 1 43 43 LYS CA C 13 54.993 0.163 . 1 . . . . A 43 LYS CA . 34785 1 447 . 1 . 1 43 43 LYS CB C 13 34.58 0.039 . 1 . . . . A 43 LYS CB . 34785 1 448 . 1 . 1 43 43 LYS CG C 13 26.06 0.152 . 1 . . . . A 43 LYS CG . 34785 1 449 . 1 . 1 43 43 LYS CD C 13 29.31 0.068 . 1 . . . . A 43 LYS CD . 34785 1 450 . 1 . 1 43 43 LYS CE C 13 41.726 0.143 . 1 . . . . A 43 LYS CE . 34785 1 451 . 1 . 1 43 43 LYS N N 15 123.88 0.189 . 1 . . . . A 43 LYS N . 34785 1 452 . 1 . 1 44 44 VAL H H 1 9.725 0.013 . 1 . . . . A 44 VAL H . 34785 1 453 . 1 . 1 44 44 VAL HA H 1 5.469 0.017 . 1 . . . . A 44 VAL HA . 34785 1 454 . 1 . 1 44 44 VAL HB H 1 2.256 0.03 . 1 . . . . A 44 VAL HB . 34785 1 455 . 1 . 1 44 44 VAL HG11 H 1 0.902 0.017 . 2 . . . . A 44 VAL HG11 . 34785 1 456 . 1 . 1 44 44 VAL HG12 H 1 0.902 0.017 . 2 . . . . A 44 VAL HG12 . 34785 1 457 . 1 . 1 44 44 VAL HG13 H 1 0.902 0.017 . 2 . . . . A 44 VAL HG13 . 34785 1 458 . 1 . 1 44 44 VAL HG21 H 1 0.903 0.021 . 2 . . . . A 44 VAL HG21 . 34785 1 459 . 1 . 1 44 44 VAL HG22 H 1 0.903 0.021 . 2 . . . . A 44 VAL HG22 . 34785 1 460 . 1 . 1 44 44 VAL HG23 H 1 0.903 0.021 . 2 . . . . A 44 VAL HG23 . 34785 1 461 . 1 . 1 44 44 VAL C C 13 165.684 0 . 1 . . . . A 44 VAL C . 34785 1 462 . 1 . 1 44 44 VAL CA C 13 58.868 0.092 . 1 . . . . A 44 VAL CA . 34785 1 463 . 1 . 1 44 44 VAL CB C 13 36.472 0.144 . 1 . . . . A 44 VAL CB . 34785 1 464 . 1 . 1 44 44 VAL CG1 C 13 18.425 0.1 . 2 . . . . A 44 VAL CG1 . 34785 1 465 . 1 . 1 44 44 VAL CG2 C 13 20.777 0.176 . 2 . . . . A 44 VAL CG2 . 34785 1 466 . 1 . 1 44 44 VAL N N 15 122.499 0.109 . 1 . . . . A 44 VAL N . 34785 1 467 . 1 . 1 45 45 GLU H H 1 9.078 0.025 . 1 . . . . A 45 GLU H . 34785 1 468 . 1 . 1 45 45 GLU HA H 1 5.43 0.014 . 1 . . . . A 45 GLU HA . 34785 1 469 . 1 . 1 45 45 GLU HB2 H 1 1.956 0.013 . 2 . . . . A 45 GLU HB2 . 34785 1 470 . 1 . 1 45 45 GLU HB3 H 1 1.956 0.013 . 2 . . . . A 45 GLU HB3 . 34785 1 471 . 1 . 1 45 45 GLU HG2 H 1 2.289 0.028 . 2 . . . . A 45 GLU HG2 . 34785 1 472 . 1 . 1 45 45 GLU HG3 H 1 2.289 0.028 . 2 . . . . A 45 GLU HG3 . 34785 1 473 . 1 . 1 45 45 GLU C C 13 167.648 0 . 1 . . . . A 45 GLU C . 34785 1 474 . 1 . 1 45 45 GLU CA C 13 54.595 0.092 . 1 . . . . A 45 GLU CA . 34785 1 475 . 1 . 1 45 45 GLU CB C 13 33.762 0.087 . 1 . . . . A 45 GLU CB . 34785 1 476 . 1 . 1 45 45 GLU CG C 13 37.375 0.118 . 1 . . . . A 45 GLU CG . 34785 1 477 . 1 . 1 45 45 GLU N N 15 120.093 0.113 . 1 . . . . A 45 GLU N . 34785 1 478 . 1 . 1 46 46 VAL H H 1 9.079 0.031 . 1 . . . . A 46 VAL H . 34785 1 479 . 1 . 1 46 46 VAL C C 13 167.806 0 . 1 . . . . A 46 VAL C . 34785 1 480 . 1 . 1 46 46 VAL CA C 13 60.424 0 . 1 . . . . A 46 VAL CA . 34785 1 481 . 1 . 1 46 46 VAL CB C 13 33.996 0 . 1 . . . . A 46 VAL CB . 34785 1 482 . 1 . 1 46 46 VAL CG1 C 13 19.589 0 . 2 . . . . A 46 VAL CG1 . 34785 1 483 . 1 . 1 46 46 VAL CG2 C 13 21.107 0 . 2 . . . . A 46 VAL CG2 . 34785 1 484 . 1 . 1 46 46 VAL N N 15 125.913 0.123 . 1 . . . . A 46 VAL N . 34785 1 485 . 1 . 1 47 47 ASN HD21 H 1 7.365 0.014 . 1 . . . . A 47 ASN HD21 . 34785 1 486 . 1 . 1 47 47 ASN HD22 H 1 7.879 0.016 . 1 . . . . A 47 ASN HD22 . 34785 1 487 . 1 . 1 47 47 ASN ND2 N 15 114.553 0.197 . 1 . . . . A 47 ASN ND2 . 34785 1 488 . 1 . 1 48 48 ASP C C 13 167.682 0 . 1 . . . . A 48 ASP C . 34785 1 489 . 1 . 1 49 49 ARG H H 1 8.265 0.022 . 1 . . . . A 49 ARG H . 34785 1 490 . 1 . 1 49 49 ARG HA H 1 4.848 0.009 . 1 . . . . A 49 ARG HA . 34785 1 491 . 1 . 1 49 49 ARG HB2 H 1 1.954 0.014 . 2 . . . . A 49 ARG HB2 . 34785 1 492 . 1 . 1 49 49 ARG HB3 H 1 2.111 0.017 . 2 . . . . A 49 ARG HB3 . 34785 1 493 . 1 . 1 49 49 ARG HG2 H 1 1.758 0.018 . 2 . . . . A 49 ARG HG2 . 34785 1 494 . 1 . 1 49 49 ARG HG3 H 1 2.025 0.016 . 2 . . . . A 49 ARG HG3 . 34785 1 495 . 1 . 1 49 49 ARG HD2 H 1 3.405 0.012 . 2 . . . . A 49 ARG HD2 . 34785 1 496 . 1 . 1 49 49 ARG HD3 H 1 3.567 0.009 . 2 . . . . A 49 ARG HD3 . 34785 1 497 . 1 . 1 49 49 ARG C C 13 167.086 0 . 1 . . . . A 49 ARG C . 34785 1 498 . 1 . 1 49 49 ARG CA C 13 55.229 0.054 . 1 . . . . A 49 ARG CA . 34785 1 499 . 1 . 1 49 49 ARG CB C 13 33.882 0.104 . 1 . . . . A 49 ARG CB . 34785 1 500 . 1 . 1 49 49 ARG CG C 13 27.147 0.152 . 1 . . . . A 49 ARG CG . 34785 1 501 . 1 . 1 49 49 ARG CD C 13 43.628 0.065 . 1 . . . . A 49 ARG CD . 34785 1 502 . 1 . 1 49 49 ARG N N 15 119.678 0.121 . 1 . . . . A 49 ARG N . 34785 1 503 . 1 . 1 50 50 GLN H H 1 8.609 0.023 . 1 . . . . A 50 GLN H . 34785 1 504 . 1 . 1 50 50 GLN HA H 1 5.754 0.008 . 1 . . . . A 50 GLN HA . 34785 1 505 . 1 . 1 50 50 GLN HB2 H 1 1.686 0.027 . 2 . . . . A 50 GLN HB2 . 34785 1 506 . 1 . 1 50 50 GLN HB3 H 1 2.076 0.021 . 2 . . . . A 50 GLN HB3 . 34785 1 507 . 1 . 1 50 50 GLN HG2 H 1 2.322 0.018 . 2 . . . . A 50 GLN HG2 . 34785 1 508 . 1 . 1 50 50 GLN HG3 H 1 2.574 0.013 . 2 . . . . A 50 GLN HG3 . 34785 1 509 . 1 . 1 50 50 GLN HE21 H 1 6.887 0.006 . 1 . . . . A 50 GLN HE21 . 34785 1 510 . 1 . 1 50 50 GLN HE22 H 1 8.033 0.039 . 1 . . . . A 50 GLN HE22 . 34785 1 511 . 1 . 1 50 50 GLN C C 13 168.449 0 . 1 . . . . A 50 GLN C . 34785 1 512 . 1 . 1 50 50 GLN CA C 13 53.223 0.074 . 1 . . . . A 50 GLN CA . 34785 1 513 . 1 . 1 50 50 GLN CB C 13 31.294 0.154 . 1 . . . . A 50 GLN CB . 34785 1 514 . 1 . 1 50 50 GLN CG C 13 33.483 0.155 . 1 . . . . A 50 GLN CG . 34785 1 515 . 1 . 1 50 50 GLN CD C 13 172.315 0 . 1 . . . . A 50 GLN CD . 34785 1 516 . 1 . 1 50 50 GLN N N 15 116.921 0.177 . 1 . . . . A 50 GLN N . 34785 1 517 . 1 . 1 50 50 GLN NE2 N 15 111.944 0.155 . 1 . . . . A 50 GLN NE2 . 34785 1 518 . 1 . 1 51 51 GLY H H 1 8.947 0.024 . 1 . . . . A 51 GLY H . 34785 1 519 . 1 . 1 51 51 GLY HA2 H 1 3.976 0.02 . 2 . . . . A 51 GLY HA2 . 34785 1 520 . 1 . 1 51 51 GLY HA3 H 1 4.252 0.013 . 2 . . . . A 51 GLY HA3 . 34785 1 521 . 1 . 1 51 51 GLY C C 13 163.029 0 . 1 . . . . A 51 GLY C . 34785 1 522 . 1 . 1 51 51 GLY CA C 13 45.672 0.087 . 1 . . . . A 51 GLY CA . 34785 1 523 . 1 . 1 51 51 GLY N N 15 107.418 0.076 . 1 . . . . A 51 GLY N . 34785 1 524 . 1 . 1 52 52 PHE H H 1 9.449 0.024 . 1 . . . . A 52 PHE H . 34785 1 525 . 1 . 1 52 52 PHE HA H 1 5.732 0.026 . 1 . . . . A 52 PHE HA . 34785 1 526 . 1 . 1 52 52 PHE HB2 H 1 2.682 0.023 . 2 . . . . A 52 PHE HB2 . 34785 1 527 . 1 . 1 52 52 PHE HB3 H 1 3.36 0.005 . 2 . . . . A 52 PHE HB3 . 34785 1 528 . 1 . 1 52 52 PHE C C 13 167.887 0 . 1 . . . . A 52 PHE C . 34785 1 529 . 1 . 1 52 52 PHE CA C 13 58.966 0.112 . 1 . . . . A 52 PHE CA . 34785 1 530 . 1 . 1 52 52 PHE CB C 13 42.285 0.123 . 1 . . . . A 52 PHE CB . 34785 1 531 . 1 . 1 52 52 PHE N N 15 119.058 0.102 . 1 . . . . A 52 PHE N . 34785 1 532 . 1 . 1 53 53 VAL H H 1 9.087 0.019 . 1 . . . . A 53 VAL H . 34785 1 533 . 1 . 1 53 53 VAL HA H 1 4.958 0.013 . 1 . . . . A 53 VAL HA . 34785 1 534 . 1 . 1 53 53 VAL HB H 1 1.97 0.004 . 1 . . . . A 53 VAL HB . 34785 1 535 . 1 . 1 53 53 VAL HG11 H 1 0.741 0.016 . 2 . . . . A 53 VAL HG11 . 34785 1 536 . 1 . 1 53 53 VAL HG12 H 1 0.741 0.016 . 2 . . . . A 53 VAL HG12 . 34785 1 537 . 1 . 1 53 53 VAL HG13 H 1 0.741 0.016 . 2 . . . . A 53 VAL HG13 . 34785 1 538 . 1 . 1 53 53 VAL HG21 H 1 1.197 0.013 . 2 . . . . A 53 VAL HG21 . 34785 1 539 . 1 . 1 53 53 VAL HG22 H 1 1.197 0.013 . 2 . . . . A 53 VAL HG22 . 34785 1 540 . 1 . 1 53 53 VAL HG23 H 1 1.197 0.013 . 2 . . . . A 53 VAL HG23 . 34785 1 541 . 1 . 1 53 53 VAL C C 13 165.036 0 . 1 . . . . A 53 VAL C . 34785 1 542 . 1 . 1 53 53 VAL CA C 13 58.128 0.089 . 1 . . . . A 53 VAL CA . 34785 1 543 . 1 . 1 53 53 VAL CB C 13 33.538 0.051 . 1 . . . . A 53 VAL CB . 34785 1 544 . 1 . 1 53 53 VAL CG1 C 13 16.947 0.117 . 2 . . . . A 53 VAL CG1 . 34785 1 545 . 1 . 1 53 53 VAL CG2 C 13 22.182 0.148 . 2 . . . . A 53 VAL CG2 . 34785 1 546 . 1 . 1 53 53 VAL N N 15 110.548 0.167 . 1 . . . . A 53 VAL N . 34785 1 547 . 1 . 1 54 54 PRO HA H 1 3.497 0.021 . 1 . . . . A 54 PRO HA . 34785 1 548 . 1 . 1 54 54 PRO HB2 H 1 0.381 0.029 . 2 . . . . A 54 PRO HB2 . 34785 1 549 . 1 . 1 54 54 PRO HB3 H 1 1.142 0.029 . 2 . . . . A 54 PRO HB3 . 34785 1 550 . 1 . 1 54 54 PRO HG2 H 1 0.364 0.047 . 2 . . . . A 54 PRO HG2 . 34785 1 551 . 1 . 1 54 54 PRO HG3 H 1 0.7 0.041 . 2 . . . . A 54 PRO HG3 . 34785 1 552 . 1 . 1 54 54 PRO HD2 H 1 2.355 0.046 . 2 . . . . A 54 PRO HD2 . 34785 1 553 . 1 . 1 54 54 PRO HD3 H 1 2.62 0.039 . 2 . . . . A 54 PRO HD3 . 34785 1 554 . 1 . 1 54 54 PRO C C 13 169.978 0 . 1 . . . . A 54 PRO C . 34785 1 555 . 1 . 1 54 54 PRO CA C 13 61.675 0.13 . 1 . . . . A 54 PRO CA . 34785 1 556 . 1 . 1 54 54 PRO CB C 13 29.906 0.099 . 1 . . . . A 54 PRO CB . 34785 1 557 . 1 . 1 54 54 PRO CG C 13 27.903 0.192 . 1 . . . . A 54 PRO CG . 34785 1 558 . 1 . 1 54 54 PRO CD C 13 49.946 0.109 . 1 . . . . A 54 PRO CD . 34785 1 559 . 1 . 1 55 55 ALA H H 1 7.723 0.016 . 1 . . . . A 55 ALA H . 34785 1 560 . 1 . 1 55 55 ALA HA H 1 2.754 0.014 . 1 . . . . A 55 ALA HA . 34785 1 561 . 1 . 1 55 55 ALA HB1 H 1 -0.108 0.015 . 1 . . . . A 55 ALA HB1 . 34785 1 562 . 1 . 1 55 55 ALA HB2 H 1 -0.108 0.015 . 1 . . . . A 55 ALA HB2 . 34785 1 563 . 1 . 1 55 55 ALA HB3 H 1 -0.108 0.015 . 1 . . . . A 55 ALA HB3 . 34785 1 564 . 1 . 1 55 55 ALA C C 13 171.248 0 . 1 . . . . A 55 ALA C . 34785 1 565 . 1 . 1 55 55 ALA CA C 13 54.244 0.119 . 1 . . . . A 55 ALA CA . 34785 1 566 . 1 . 1 55 55 ALA CB C 13 15.387 0.138 . 1 . . . . A 55 ALA CB . 34785 1 567 . 1 . 1 55 55 ALA N N 15 129.752 0.088 . 1 . . . . A 55 ALA N . 34785 1 568 . 1 . 1 56 56 ALA H H 1 8.633 0.046 . 1 . . . . A 56 ALA H . 34785 1 569 . 1 . 1 56 56 ALA HA H 1 4.064 0.012 . 1 . . . . A 56 ALA HA . 34785 1 570 . 1 . 1 56 56 ALA HB1 H 1 1.272 0.022 . 1 . . . . A 56 ALA HB1 . 34785 1 571 . 1 . 1 56 56 ALA HB2 H 1 1.272 0.022 . 1 . . . . A 56 ALA HB2 . 34785 1 572 . 1 . 1 56 56 ALA HB3 H 1 1.272 0.022 . 1 . . . . A 56 ALA HB3 . 34785 1 573 . 1 . 1 56 56 ALA C C 13 170.278 0 . 1 . . . . A 56 ALA C . 34785 1 574 . 1 . 1 56 56 ALA CA C 13 53.066 0.151 . 1 . . . . A 56 ALA CA . 34785 1 575 . 1 . 1 56 56 ALA CB C 13 17.799 0.138 . 1 . . . . A 56 ALA CB . 34785 1 576 . 1 . 1 56 56 ALA N N 15 114.474 0.149 . 1 . . . . A 56 ALA N . 34785 1 577 . 1 . 1 57 57 TYR H H 1 7.425 0.022 . 1 . . . . A 57 TYR H . 34785 1 578 . 1 . 1 57 57 TYR HA H 1 5.032 0.002 . 1 . . . . A 57 TYR HA . 34785 1 579 . 1 . 1 57 57 TYR HB2 H 1 3.1 0.019 . 2 . . . . A 57 TYR HB2 . 34785 1 580 . 1 . 1 57 57 TYR HB3 H 1 3.784 0.014 . 2 . . . . A 57 TYR HB3 . 34785 1 581 . 1 . 1 57 57 TYR C C 13 166.664 0 . 1 . . . . A 57 TYR C . 34785 1 582 . 1 . 1 57 57 TYR CA C 13 54.357 0.183 . 1 . . . . A 57 TYR CA . 34785 1 583 . 1 . 1 57 57 TYR CB C 13 37.214 0.197 . 1 . . . . A 57 TYR CB . 34785 1 584 . 1 . 1 57 57 TYR N N 15 112.966 0.117 . 1 . . . . A 57 TYR N . 34785 1 585 . 1 . 1 58 58 VAL H H 1 7.669 0.017 . 1 . . . . A 58 VAL H . 34785 1 586 . 1 . 1 58 58 VAL HA H 1 5.695 0.017 . 1 . . . . A 58 VAL HA . 34785 1 587 . 1 . 1 58 58 VAL HB H 1 1.987 0.008 . 1 . . . . A 58 VAL HB . 34785 1 588 . 1 . 1 58 58 VAL HG11 H 1 0.879 0.015 . 2 . . . . A 58 VAL HG11 . 34785 1 589 . 1 . 1 58 58 VAL HG12 H 1 0.879 0.015 . 2 . . . . A 58 VAL HG12 . 34785 1 590 . 1 . 1 58 58 VAL HG13 H 1 0.879 0.015 . 2 . . . . A 58 VAL HG13 . 34785 1 591 . 1 . 1 58 58 VAL HG21 H 1 0.896 0.021 . 2 . . . . A 58 VAL HG21 . 34785 1 592 . 1 . 1 58 58 VAL HG22 H 1 0.896 0.021 . 2 . . . . A 58 VAL HG22 . 34785 1 593 . 1 . 1 58 58 VAL HG23 H 1 0.896 0.021 . 2 . . . . A 58 VAL HG23 . 34785 1 594 . 1 . 1 58 58 VAL C C 13 166.15 0 . 1 . . . . A 58 VAL C . 34785 1 595 . 1 . 1 58 58 VAL CA C 13 57.933 0.11 . 1 . . . . A 58 VAL CA . 34785 1 596 . 1 . 1 58 58 VAL CB C 13 35.37 0.056 . 1 . . . . A 58 VAL CB . 34785 1 597 . 1 . 1 58 58 VAL CG1 C 13 19.466 0.121 . 2 . . . . A 58 VAL CG1 . 34785 1 598 . 1 . 1 58 58 VAL CG2 C 13 22.129 0.173 . 2 . . . . A 58 VAL CG2 . 34785 1 599 . 1 . 1 58 58 VAL N N 15 111.382 0.172 . 1 . . . . A 58 VAL N . 34785 1 600 . 1 . 1 59 59 LYS H H 1 8.921 0.021 . 1 . . . . A 59 LYS H . 34785 1 601 . 1 . 1 59 59 LYS HA H 1 5.018 0.015 . 1 . . . . A 59 LYS HA . 34785 1 602 . 1 . 1 59 59 LYS HB2 H 1 1.851 0.014 . 2 . . . . A 59 LYS HB2 . 34785 1 603 . 1 . 1 59 59 LYS HB3 H 1 1.851 0.014 . 2 . . . . A 59 LYS HB3 . 34785 1 604 . 1 . 1 59 59 LYS HG2 H 1 1.596 0.014 . 2 . . . . A 59 LYS HG2 . 34785 1 605 . 1 . 1 59 59 LYS HG3 H 1 1.596 0.014 . 2 . . . . A 59 LYS HG3 . 34785 1 606 . 1 . 1 59 59 LYS HD2 H 1 1.852 0.012 . 2 . . . . A 59 LYS HD2 . 34785 1 607 . 1 . 1 59 59 LYS HD3 H 1 1.852 0.012 . 2 . . . . A 59 LYS HD3 . 34785 1 608 . 1 . 1 59 59 LYS HE2 H 1 3.157 0.011 . 2 . . . . A 59 LYS HE2 . 34785 1 609 . 1 . 1 59 59 LYS HE3 H 1 3.157 0.011 . 2 . . . . A 59 LYS HE3 . 34785 1 610 . 1 . 1 59 59 LYS C C 13 168.746 0 . 1 . . . . A 59 LYS C . 34785 1 611 . 1 . 1 59 59 LYS CA C 13 53.954 0.052 . 1 . . . . A 59 LYS CA . 34785 1 612 . 1 . 1 59 59 LYS CB C 13 36.906 0.084 . 1 . . . . A 59 LYS CB . 34785 1 613 . 1 . 1 59 59 LYS CG C 13 24.347 0.093 . 1 . . . . A 59 LYS CG . 34785 1 614 . 1 . 1 59 59 LYS CD C 13 29.416 0.12 . 1 . . . . A 59 LYS CD . 34785 1 615 . 1 . 1 59 59 LYS CE C 13 42.233 0.135 . 1 . . . . A 59 LYS CE . 34785 1 616 . 1 . 1 59 59 LYS N N 15 119.802 0.212 . 1 . . . . A 59 LYS N . 34785 1 617 . 1 . 1 60 60 LYS H H 1 9.494 0.026 . 1 . . . . A 60 LYS H . 34785 1 618 . 1 . 1 60 60 LYS HA H 1 4.555 0.018 . 1 . . . . A 60 LYS HA . 34785 1 619 . 1 . 1 60 60 LYS HB2 H 1 1.968 0.019 . 2 . . . . A 60 LYS HB2 . 34785 1 620 . 1 . 1 60 60 LYS HB3 H 1 2.134 0.007 . 2 . . . . A 60 LYS HB3 . 34785 1 621 . 1 . 1 60 60 LYS HG2 H 1 1.489 0.02 . 2 . . . . A 60 LYS HG2 . 34785 1 622 . 1 . 1 60 60 LYS HG3 H 1 1.804 0.011 . 2 . . . . A 60 LYS HG3 . 34785 1 623 . 1 . 1 60 60 LYS HD2 H 1 1.774 0.021 . 2 . . . . A 60 LYS HD2 . 34785 1 624 . 1 . 1 60 60 LYS HD3 H 1 1.774 0.021 . 2 . . . . A 60 LYS HD3 . 34785 1 625 . 1 . 1 60 60 LYS HE2 H 1 2.725 0.034 . 2 . . . . A 60 LYS HE2 . 34785 1 626 . 1 . 1 60 60 LYS HE3 H 1 2.966 0.022 . 2 . . . . A 60 LYS HE3 . 34785 1 627 . 1 . 1 60 60 LYS C C 13 168.893 0 . 1 . . . . A 60 LYS C . 34785 1 628 . 1 . 1 60 60 LYS CA C 13 58.266 0.08 . 1 . . . . A 60 LYS CA . 34785 1 629 . 1 . 1 60 60 LYS CB C 13 32.875 0.146 . 1 . . . . A 60 LYS CB . 34785 1 630 . 1 . 1 60 60 LYS CG C 13 25.75 0.129 . 1 . . . . A 60 LYS CG . 34785 1 631 . 1 . 1 60 60 LYS CD C 13 29.524 0.178 . 1 . . . . A 60 LYS CD . 34785 1 632 . 1 . 1 60 60 LYS CE C 13 41.687 0.139 . 1 . . . . A 60 LYS CE . 34785 1 633 . 1 . 1 60 60 LYS N N 15 127.103 0.143 . 1 . . . . A 60 LYS N . 34785 1 634 . 1 . 1 61 61 LEU H H 1 8.402 0.02 . 1 . . . . A 61 LEU H . 34785 1 635 . 1 . 1 61 61 LEU HA H 1 4.671 0.013 . 1 . . . . A 61 LEU HA . 34785 1 636 . 1 . 1 61 61 LEU HB2 H 1 1.43 0.02 . 2 . . . . A 61 LEU HB2 . 34785 1 637 . 1 . 1 61 61 LEU HB3 H 1 1.741 0.018 . 2 . . . . A 61 LEU HB3 . 34785 1 638 . 1 . 1 61 61 LEU HG H 1 1.789 0.015 . 1 . . . . A 61 LEU HG . 34785 1 639 . 1 . 1 61 61 LEU HD11 H 1 0.995 0.021 . 2 . . . . A 61 LEU HD11 . 34785 1 640 . 1 . 1 61 61 LEU HD12 H 1 0.995 0.021 . 2 . . . . A 61 LEU HD12 . 34785 1 641 . 1 . 1 61 61 LEU HD13 H 1 0.995 0.021 . 2 . . . . A 61 LEU HD13 . 34785 1 642 . 1 . 1 61 61 LEU HD21 H 1 0.997 0.017 . 2 . . . . A 61 LEU HD21 . 34785 1 643 . 1 . 1 61 61 LEU HD22 H 1 0.997 0.017 . 2 . . . . A 61 LEU HD22 . 34785 1 644 . 1 . 1 61 61 LEU HD23 H 1 0.997 0.017 . 2 . . . . A 61 LEU HD23 . 34785 1 645 . 1 . 1 61 61 LEU C C 13 167.907 0 . 1 . . . . A 61 LEU C . 34785 1 646 . 1 . 1 61 61 LEU CA C 13 53.952 0.084 . 1 . . . . A 61 LEU CA . 34785 1 647 . 1 . 1 61 61 LEU CB C 13 41.615 0.202 . 1 . . . . A 61 LEU CB . 34785 1 648 . 1 . 1 61 61 LEU CG C 13 26.484 0.132 . 1 . . . . A 61 LEU CG . 34785 1 649 . 1 . 1 61 61 LEU CD1 C 13 22.777 0.099 . 2 . . . . A 61 LEU CD1 . 34785 1 650 . 1 . 1 61 61 LEU CD2 C 13 26.44 0.203 . 2 . . . . A 61 LEU CD2 . 34785 1 651 . 1 . 1 61 61 LEU N N 15 125.903 0.125 . 1 . . . . A 61 LEU N . 34785 1 652 . 1 . 1 62 62 ASP H H 1 8.178 0.031 . 1 . . . . A 62 ASP H . 34785 1 653 . 1 . 1 62 62 ASP CA C 13 55.92 0 . 1 . . . . A 62 ASP CA . 34785 1 654 . 1 . 1 62 62 ASP CB C 13 42.715 0 . 1 . . . . A 62 ASP CB . 34785 1 655 . 1 . 1 62 62 ASP N N 15 128.463 0.081 . 1 . . . . A 62 ASP N . 34785 1 stop_ save_