data_36114 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36114 _Entry.Title ; NMR structure of YAP1-2 WW1 domain with LATS1 PPxY motif complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-15 _Entry.Accession_date 2017-10-18 _Entry.Last_release_date 2017-10-18 _Entry.Original_release_date 2017-10-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.1.99 _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 J. Fan J. S. . . 36114 2 J. Sivaraman J. . . . 36114 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Hippo pathway' . 36114 LATs . 36114 'PPxY motif' . 36114 'SIGNALING PROTEIN' . 36114 'WW domain' . 36114 YAP . 36114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 170 36114 '15N chemical shifts' 56 36114 '1H chemical shifts' 356 36114 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 . . 2019-08-21 . original BMRB . 36114 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36115 'NMR structure of YAP1-2 WW2 domain with LATS1 PPxY motif complex' 36114 PDB 5YDX 'BMRB Entry Tracking System' 36114 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36114 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29487715 _Citation.Full_citation . _Citation.Title ; Biophysical studies and NMR structure of YAP2 WW domain - LATS1 PPxY motif complexes reveal the basis of their interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Oncotarget _Citation.Journal_name_full Oncotarget _Citation.Journal_volume 9 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1949-2553 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8068 _Citation.Page_last 8080 _Citation.Year 2018 _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 Apoorva Verma A. . . . 36114 1 2 Fan Jing-Song F. . . . 36114 1 3 Megan Finch-Edmondson M. L. . . 36114 1 4 Adrian Velazquez-Campoy A. . . . 36114 1 5 Shanker Balasegaran S. . . . 36114 1 6 Marius Sudol M. . . . 36114 1 7 Jayaraman Sivaraman J. . . . 36114 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36114 _Assembly.ID 1 _Assembly.Name 'WW domain with PPxY motif' _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 entity_1 1 $entity_1 A A yes . . . . . . 36114 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36114 _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 ; SFEIPDDVPLPAGWEMAKTS SGQRYFLNHIDQTTTWQDPR KAMGGGGNYQGPPPPYPKH ; _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 59 _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 6578.255 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'WW domain with PPxY motif' _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 . SER . 36114 1 2 8 PHE . 36114 1 3 9 GLU . 36114 1 4 10 ILE . 36114 1 5 11 PRO . 36114 1 6 12 ASP . 36114 1 7 13 ASP . 36114 1 8 14 VAL . 36114 1 9 15 PRO . 36114 1 10 16 LEU . 36114 1 11 17 PRO . 36114 1 12 18 ALA . 36114 1 13 19 GLY . 36114 1 14 20 TRP . 36114 1 15 21 GLU . 36114 1 16 22 MET . 36114 1 17 23 ALA . 36114 1 18 24 LYS . 36114 1 19 25 THR . 36114 1 20 26 SER . 36114 1 21 27 SER . 36114 1 22 28 GLY . 36114 1 23 29 GLN . 36114 1 24 30 ARG . 36114 1 25 31 TYR . 36114 1 26 32 PHE . 36114 1 27 33 LEU . 36114 1 28 34 ASN . 36114 1 29 35 HIS . 36114 1 30 36 ILE . 36114 1 31 37 ASP . 36114 1 32 38 GLN . 36114 1 33 39 THR . 36114 1 34 40 THR . 36114 1 35 41 THR . 36114 1 36 42 TRP . 36114 1 37 43 GLN . 36114 1 38 44 ASP . 36114 1 39 45 PRO . 36114 1 40 46 ARG . 36114 1 41 47 LYS . 36114 1 42 48 ALA . 36114 1 43 49 MET . 36114 1 44 50 GLY . 36114 1 45 51 GLY . 36114 1 46 52 GLY . 36114 1 47 53 GLY . 36114 1 48 54 ASN . 36114 1 49 55 TYR . 36114 1 50 56 GLN . 36114 1 51 57 GLY . 36114 1 52 58 PRO . 36114 1 53 59 PRO . 36114 1 54 60 PRO . 36114 1 55 61 PRO . 36114 1 56 62 TYR . 36114 1 57 63 PRO . 36114 1 58 64 LYS . 36114 1 59 65 HIS . 36114 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 . SER 1 1 36114 1 . PHE 2 2 36114 1 . GLU 3 3 36114 1 . ILE 4 4 36114 1 . PRO 5 5 36114 1 . ASP 6 6 36114 1 . ASP 7 7 36114 1 . VAL 8 8 36114 1 . PRO 9 9 36114 1 . LEU 10 10 36114 1 . PRO 11 11 36114 1 . ALA 12 12 36114 1 . GLY 13 13 36114 1 . TRP 14 14 36114 1 . GLU 15 15 36114 1 . MET 16 16 36114 1 . ALA 17 17 36114 1 . LYS 18 18 36114 1 . THR 19 19 36114 1 . SER 20 20 36114 1 . SER 21 21 36114 1 . GLY 22 22 36114 1 . GLN 23 23 36114 1 . ARG 24 24 36114 1 . TYR 25 25 36114 1 . PHE 26 26 36114 1 . LEU 27 27 36114 1 . ASN 28 28 36114 1 . HIS 29 29 36114 1 . ILE 30 30 36114 1 . ASP 31 31 36114 1 . GLN 32 32 36114 1 . THR 33 33 36114 1 . THR 34 34 36114 1 . THR 35 35 36114 1 . TRP 36 36 36114 1 . GLN 37 37 36114 1 . ASP 38 38 36114 1 . PRO 39 39 36114 1 . ARG 40 40 36114 1 . LYS 41 41 36114 1 . ALA 42 42 36114 1 . MET 43 43 36114 1 . GLY 44 44 36114 1 . GLY 45 45 36114 1 . GLY 46 46 36114 1 . GLY 47 47 36114 1 . ASN 48 48 36114 1 . TYR 49 49 36114 1 . GLN 50 50 36114 1 . GLY 51 51 36114 1 . PRO 52 52 36114 1 . PRO 53 53 36114 1 . PRO 54 54 36114 1 . PRO 55 55 36114 1 . TYR 56 56 36114 1 . PRO 57 57 36114 1 . LYS 58 58 36114 1 . HIS 59 59 36114 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 36114 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36114 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 36114 _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' 'Cloning vector pGEM3_Zf' . . 269273 . . . . . . . . . . . . 36114 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36114 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-100% 13C; U-100% 15N] WW domain with PPxY motif, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'WW domain with PPxY motif' '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . protein 1.0 . . mM 0.1 . . . 36114 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36114 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36114 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36114 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM WW domain with PPxY motif, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'WW domain with PPxY motif' 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mM 0.1 . . . 36114 2 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36114 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 36114 _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' 100 0.2 mM 36114 1 pH 6.0 0.1 pH 36114 1 pressure 1 0.01 atm 36114 1 temperature 298 0.1 K 36114 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 36114 _Sample_condition_list.ID 2 _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' 100 1 mM 36114 2 pH 6.0 0.1 pH 36114 2 pressure 1 0.01 atm 36114 2 temperature 298 0.1 K 36114 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36114 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36114 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 36114 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36114 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36114 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 36114 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36114 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36114 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 36114 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 36114 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 36114 _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 . 800 . . . 36114 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 36114 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36114 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36114 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36114 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36114 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36114 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 36114 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.735 na indirect 0.251449530 . . . . . 36114 1 H 1 water protons . . . . ppm 4.735 internal direct 1 . . . . . 36114 1 N 15 water protons . . . . ppm 4.735 na indirect 0.101329118 . . . . . 36114 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 36114 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36114 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36114 1 3 '3D HNCACB' 1 $sample_1 isotropic 36114 1 4 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36114 1 5 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36114 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 2 2 PHE H H 1 8.072 0.01 . 1 . . . . A 8 PHE H . 36114 1 2 . 1 1 2 2 PHE HA H 1 4.637 0.01 . 1 . . . . A 8 PHE HA . 36114 1 3 . 1 1 2 2 PHE HB2 H 1 3.127 0.01 . 2 . . . . A 8 PHE HB2 . 36114 1 4 . 1 1 2 2 PHE HB3 H 1 2.966 0.01 . 2 . . . . A 8 PHE HB3 . 36114 1 5 . 1 1 2 2 PHE HD1 H 1 7.200 0.00 . 3 . . . . A 8 PHE HD1 . 36114 1 6 . 1 1 2 2 PHE HE1 H 1 7.313 0.01 . 3 . . . . A 8 PHE HE1 . 36114 1 7 . 1 1 2 2 PHE CB C 13 42.132 0.00 . 1 . . . . A 8 PHE CB . 36114 1 8 . 1 1 2 2 PHE CD1 C 13 131.907 0.00 . 3 . . . . A 8 PHE CD1 . 36114 1 9 . 1 1 2 2 PHE CE1 C 13 131.382 0.00 . 3 . . . . A 8 PHE CE1 . 36114 1 10 . 1 1 2 2 PHE N N 15 121.565 0.01 . 1 . . . . A 8 PHE N . 36114 1 11 . 1 1 3 3 GLU H H 1 8.166 0.00 . 1 . . . . A 9 GLU H . 36114 1 12 . 1 1 3 3 GLU HA H 1 4.268 0.01 . 1 . . . . A 9 GLU HA . 36114 1 13 . 1 1 3 3 GLU HB2 H 1 1.915 0.01 . 2 . . . . A 9 GLU HB2 . 36114 1 14 . 1 1 3 3 GLU HB3 H 1 1.819 0.00 . 2 . . . . A 9 GLU HB3 . 36114 1 15 . 1 1 3 3 GLU HG2 H 1 2.194 0.01 . 2 . . . . A 9 GLU HG2 . 36114 1 16 . 1 1 3 3 GLU HG3 H 1 2.134 0.01 . 2 . . . . A 9 GLU HG3 . 36114 1 17 . 1 1 3 3 GLU CA C 13 55.873 0.00 . 1 . . . . A 9 GLU CA . 36114 1 18 . 1 1 3 3 GLU CB C 13 30.704 0.03 . 1 . . . . A 9 GLU CB . 36114 1 19 . 1 1 3 3 GLU CG C 13 36.148 0.03 . 1 . . . . A 9 GLU CG . 36114 1 20 . 1 1 3 3 GLU N N 15 122.351 0.01 . 1 . . . . A 9 GLU N . 36114 1 21 . 1 1 4 4 ILE H H 1 8.437 0.00 . 1 . . . . A 10 ILE H . 36114 1 22 . 1 1 4 4 ILE HA H 1 4.351 0.01 . 1 . . . . A 10 ILE HA . 36114 1 23 . 1 1 4 4 ILE HB H 1 1.798 0.01 . 1 . . . . A 10 ILE HB . 36114 1 24 . 1 1 4 4 ILE HG12 H 1 1.451 0.00 . 1 . . . . A 10 ILE HG12 . 36114 1 25 . 1 1 4 4 ILE HG13 H 1 1.146 0.01 . 1 . . . . A 10 ILE HG13 . 36114 1 26 . 1 1 4 4 ILE HG21 H 1 0.913 0.01 . 1 . . . . A 10 ILE HG21 . 36114 1 27 . 1 1 4 4 ILE HG22 H 1 0.913 0.01 . 1 . . . . A 10 ILE HG22 . 36114 1 28 . 1 1 4 4 ILE HG23 H 1 0.913 0.01 . 1 . . . . A 10 ILE HG23 . 36114 1 29 . 1 1 4 4 ILE HD11 H 1 0.759 0.01 . 1 . . . . A 10 ILE HD11 . 36114 1 30 . 1 1 4 4 ILE HD12 H 1 0.759 0.01 . 1 . . . . A 10 ILE HD12 . 36114 1 31 . 1 1 4 4 ILE HD13 H 1 0.759 0.01 . 1 . . . . A 10 ILE HD13 . 36114 1 32 . 1 1 4 4 ILE CB C 13 38.612 0.01 . 1 . . . . A 10 ILE CB . 36114 1 33 . 1 1 4 4 ILE CG1 C 13 27.439 0.01 . 1 . . . . A 10 ILE CG1 . 36114 1 34 . 1 1 4 4 ILE CG2 C 13 16.897 0.02 . 1 . . . . A 10 ILE CG2 . 36114 1 35 . 1 1 4 4 ILE CD1 C 13 12.651 0.01 . 1 . . . . A 10 ILE CD1 . 36114 1 36 . 1 1 4 4 ILE N N 15 124.734 0.01 . 1 . . . . A 10 ILE N . 36114 1 37 . 1 1 5 5 PRO HA H 1 4.423 0.01 . 1 . . . . A 11 PRO HA . 36114 1 38 . 1 1 5 5 PRO HB2 H 1 2.334 0.01 . 2 . . . . A 11 PRO HB2 . 36114 1 39 . 1 1 5 5 PRO HB3 H 1 2.017 0.01 . 2 . . . . A 11 PRO HB3 . 36114 1 40 . 1 1 5 5 PRO HG2 H 1 2.006 0.05 . 2 . . . . A 11 PRO HG2 . 36114 1 41 . 1 1 5 5 PRO HD2 H 1 3.931 0.01 . 2 . . . . A 11 PRO HD2 . 36114 1 42 . 1 1 5 5 PRO HD3 H 1 3.649 0.01 . 2 . . . . A 11 PRO HD3 . 36114 1 43 . 1 1 5 5 PRO CA C 13 63.317 0.06 . 1 . . . . A 11 PRO CA . 36114 1 44 . 1 1 5 5 PRO CB C 13 32.667 0.03 . 1 . . . . A 11 PRO CB . 36114 1 45 . 1 1 5 5 PRO CG C 13 27.537 0.01 . 1 . . . . A 11 PRO CG . 36114 1 46 . 1 1 5 5 PRO CD C 13 51.291 0.00 . 1 . . . . A 11 PRO CD . 36114 1 47 . 1 1 6 6 ASP H H 1 8.511 0.00 . 1 . . . . A 12 ASP H . 36114 1 48 . 1 1 6 6 ASP HA H 1 4.428 0.01 . 1 . . . . A 12 ASP HA . 36114 1 49 . 1 1 6 6 ASP HB2 H 1 2.679 0.01 . 2 . . . . A 12 ASP HB2 . 36114 1 50 . 1 1 6 6 ASP HB3 H 1 2.551 0.01 . 2 . . . . A 12 ASP HB3 . 36114 1 51 . 1 1 6 6 ASP CA C 13 55.730 0.02 . 1 . . . . A 12 ASP CA . 36114 1 52 . 1 1 6 6 ASP CB C 13 40.876 0.04 . 1 . . . . A 12 ASP CB . 36114 1 53 . 1 1 6 6 ASP N N 15 120.026 0.00 . 1 . . . . A 12 ASP N . 36114 1 54 . 1 1 7 7 ASP H H 1 8.129 0.00 . 1 . . . . A 13 ASP H . 36114 1 55 . 1 1 7 7 ASP HA H 1 4.465 0.01 . 1 . . . . A 13 ASP HA . 36114 1 56 . 1 1 7 7 ASP HB2 H 1 2.687 0.01 . 2 . . . . A 13 ASP HB2 . 36114 1 57 . 1 1 7 7 ASP HB3 H 1 2.581 0.01 . 2 . . . . A 13 ASP HB3 . 36114 1 58 . 1 1 7 7 ASP CA C 13 54.005 0.01 . 1 . . . . A 13 ASP CA . 36114 1 59 . 1 1 7 7 ASP CB C 13 40.505 0.05 . 1 . . . . A 13 ASP CB . 36114 1 60 . 1 1 7 7 ASP N N 15 117.017 0.00 . 1 . . . . A 13 ASP N . 36114 1 61 . 1 1 8 8 VAL H H 1 7.492 0.01 . 1 . . . . A 14 VAL H . 36114 1 62 . 1 1 8 8 VAL HA H 1 4.237 0.01 . 1 . . . . A 14 VAL HA . 36114 1 63 . 1 1 8 8 VAL HB H 1 1.988 0.01 . 1 . . . . A 14 VAL HB . 36114 1 64 . 1 1 8 8 VAL HG11 H 1 0.926 0.01 . 2 . . . . A 14 VAL HG11 . 36114 1 65 . 1 1 8 8 VAL HG12 H 1 0.926 0.01 . 2 . . . . A 14 VAL HG12 . 36114 1 66 . 1 1 8 8 VAL HG13 H 1 0.926 0.01 . 2 . . . . A 14 VAL HG13 . 36114 1 67 . 1 1 8 8 VAL HG21 H 1 0.938 0.01 . 2 . . . . A 14 VAL HG21 . 36114 1 68 . 1 1 8 8 VAL HG22 H 1 0.938 0.01 . 2 . . . . A 14 VAL HG22 . 36114 1 69 . 1 1 8 8 VAL HG23 H 1 0.938 0.01 . 2 . . . . A 14 VAL HG23 . 36114 1 70 . 1 1 8 8 VAL CA C 13 60.614 0.06 . 1 . . . . A 14 VAL CA . 36114 1 71 . 1 1 8 8 VAL CB C 13 32.317 0.07 . 1 . . . . A 14 VAL CB . 36114 1 72 . 1 1 8 8 VAL CG1 C 13 20.538 0.02 . 2 . . . . A 14 VAL CG1 . 36114 1 73 . 1 1 8 8 VAL CG2 C 13 21.667 0.01 . 2 . . . . A 14 VAL CG2 . 36114 1 74 . 1 1 8 8 VAL N N 15 123.273 0.00 . 1 . . . . A 14 VAL N . 36114 1 75 . 1 1 9 9 PRO HA H 1 4.351 0.01 . 1 . . . . A 15 PRO HA . 36114 1 76 . 1 1 9 9 PRO HB2 H 1 2.283 0.01 . 2 . . . . A 15 PRO HB2 . 36114 1 77 . 1 1 9 9 PRO HB3 H 1 1.813 0.01 . 2 . . . . A 15 PRO HB3 . 36114 1 78 . 1 1 9 9 PRO HG3 H 1 1.946 0.01 . 2 . . . . A 15 PRO HG3 . 36114 1 79 . 1 1 9 9 PRO HD2 H 1 3.923 0.01 . 2 . . . . A 15 PRO HD2 . 36114 1 80 . 1 1 9 9 PRO HD3 H 1 3.628 0.01 . 2 . . . . A 15 PRO HD3 . 36114 1 81 . 1 1 9 9 PRO CA C 13 63.081 0.06 . 1 . . . . A 15 PRO CA . 36114 1 82 . 1 1 9 9 PRO CB C 13 32.419 0.03 . 1 . . . . A 15 PRO CB . 36114 1 83 . 1 1 9 9 PRO CG C 13 27.422 0.05 . 1 . . . . A 15 PRO CG . 36114 1 84 . 1 1 9 9 PRO CD C 13 51.430 0.01 . 1 . . . . A 15 PRO CD . 36114 1 85 . 1 1 10 10 LEU H H 1 8.528 0.00 . 1 . . . . A 16 LEU H . 36114 1 86 . 1 1 10 10 LEU HA H 1 4.171 0.01 . 1 . . . . A 16 LEU HA . 36114 1 87 . 1 1 10 10 LEU HB2 H 1 1.754 0.01 . 2 . . . . A 16 LEU HB2 . 36114 1 88 . 1 1 10 10 LEU HB3 H 1 1.465 0.01 . 2 . . . . A 16 LEU HB3 . 36114 1 89 . 1 1 10 10 LEU HG H 1 1.804 0.01 . 1 . . . . A 16 LEU HG . 36114 1 90 . 1 1 10 10 LEU HD11 H 1 0.858 0.01 . 2 . . . . A 16 LEU HD11 . 36114 1 91 . 1 1 10 10 LEU HD12 H 1 0.858 0.01 . 2 . . . . A 16 LEU HD12 . 36114 1 92 . 1 1 10 10 LEU HD13 H 1 0.858 0.01 . 2 . . . . A 16 LEU HD13 . 36114 1 93 . 1 1 10 10 LEU HD21 H 1 1.107 0.01 . 2 . . . . A 16 LEU HD21 . 36114 1 94 . 1 1 10 10 LEU HD22 H 1 1.107 0.01 . 2 . . . . A 16 LEU HD22 . 36114 1 95 . 1 1 10 10 LEU HD23 H 1 1.107 0.01 . 2 . . . . A 16 LEU HD23 . 36114 1 96 . 1 1 10 10 LEU CA C 13 53.173 0.04 . 1 . . . . A 16 LEU CA . 36114 1 97 . 1 1 10 10 LEU CB C 13 41.435 0.05 . 1 . . . . A 16 LEU CB . 36114 1 98 . 1 1 10 10 LEU CG C 13 28.069 0.02 . 1 . . . . A 16 LEU CG . 36114 1 99 . 1 1 10 10 LEU CD1 C 13 24.432 0.02 . 2 . . . . A 16 LEU CD1 . 36114 1 100 . 1 1 10 10 LEU CD2 C 13 26.615 0.03 . 2 . . . . A 16 LEU CD2 . 36114 1 101 . 1 1 10 10 LEU N N 15 122.075 0.01 . 1 . . . . A 16 LEU N . 36114 1 102 . 1 1 11 11 PRO HA H 1 4.427 0.01 . 1 . . . . A 17 PRO HA . 36114 1 103 . 1 1 11 11 PRO HB2 H 1 2.332 0.01 . 2 . . . . A 17 PRO HB2 . 36114 1 104 . 1 1 11 11 PRO HB3 H 1 1.930 0.01 . 2 . . . . A 17 PRO HB3 . 36114 1 105 . 1 1 11 11 PRO HG2 H 1 1.633 0.01 . 2 . . . . A 17 PRO HG2 . 36114 1 106 . 1 1 11 11 PRO HG3 H 1 1.412 0.01 . 2 . . . . A 17 PRO HG3 . 36114 1 107 . 1 1 11 11 PRO HD2 H 1 3.298 0.01 . 2 . . . . A 17 PRO HD2 . 36114 1 108 . 1 1 11 11 PRO HD3 H 1 2.867 0.01 . 2 . . . . A 17 PRO HD3 . 36114 1 109 . 1 1 11 11 PRO CA C 13 62.048 0.06 . 1 . . . . A 17 PRO CA . 36114 1 110 . 1 1 11 11 PRO CB C 13 31.449 0.04 . 1 . . . . A 17 PRO CB . 36114 1 111 . 1 1 11 11 PRO CG C 13 27.067 0.03 . 1 . . . . A 17 PRO CG . 36114 1 112 . 1 1 11 11 PRO CD C 13 50.009 0.05 . 1 . . . . A 17 PRO CD . 36114 1 113 . 1 1 12 12 ALA H H 1 8.344 0.00 . 1 . . . . A 18 ALA H . 36114 1 114 . 1 1 12 12 ALA HA H 1 4.213 0.01 . 1 . . . . A 18 ALA HA . 36114 1 115 . 1 1 12 12 ALA HB1 H 1 1.391 0.04 . 1 . . . . A 18 ALA HB1 . 36114 1 116 . 1 1 12 12 ALA HB2 H 1 1.391 0.04 . 1 . . . . A 18 ALA HB2 . 36114 1 117 . 1 1 12 12 ALA HB3 H 1 1.391 0.04 . 1 . . . . A 18 ALA HB3 . 36114 1 118 . 1 1 12 12 ALA CA C 13 53.736 0.01 . 1 . . . . A 18 ALA CA . 36114 1 119 . 1 1 12 12 ALA CB C 13 18.400 0.02 . 1 . . . . A 18 ALA CB . 36114 1 120 . 1 1 12 12 ALA N N 15 123.364 0.00 . 1 . . . . A 18 ALA N . 36114 1 121 . 1 1 13 13 GLY H H 1 8.746 0.00 . 1 . . . . A 19 GLY H . 36114 1 122 . 1 1 13 13 GLY HA2 H 1 4.297 0.01 . 2 . . . . A 19 GLY HA2 . 36114 1 123 . 1 1 13 13 GLY HA3 H 1 3.736 0.02 . 2 . . . . A 19 GLY HA3 . 36114 1 124 . 1 1 13 13 GLY CA C 13 45.241 0.07 . 1 . . . . A 19 GLY CA . 36114 1 125 . 1 1 13 13 GLY N N 15 109.862 0.00 . 1 . . . . A 19 GLY N . 36114 1 126 . 1 1 14 14 TRP H H 1 7.774 0.00 . 1 . . . . A 20 TRP H . 36114 1 127 . 1 1 14 14 TRP HA H 1 5.819 0.01 . 1 . . . . A 20 TRP HA . 36114 1 128 . 1 1 14 14 TRP HB2 H 1 3.299 0.01 . 2 . . . . A 20 TRP HB2 . 36114 1 129 . 1 1 14 14 TRP HB3 H 1 3.066 0.01 . 2 . . . . A 20 TRP HB3 . 36114 1 130 . 1 1 14 14 TRP HD1 H 1 7.101 0.00 . 1 . . . . A 20 TRP HD1 . 36114 1 131 . 1 1 14 14 TRP HE1 H 1 10.249 0.00 . 1 . . . . A 20 TRP HE1 . 36114 1 132 . 1 1 14 14 TRP HE3 H 1 7.384 0.00 . 1 . . . . A 20 TRP HE3 . 36114 1 133 . 1 1 14 14 TRP HZ2 H 1 7.425 0.01 . 1 . . . . A 20 TRP HZ2 . 36114 1 134 . 1 1 14 14 TRP HZ3 H 1 6.837 0.01 . 1 . . . . A 20 TRP HZ3 . 36114 1 135 . 1 1 14 14 TRP HH2 H 1 7.155 0.00 . 1 . . . . A 20 TRP HH2 . 36114 1 136 . 1 1 14 14 TRP CA C 13 56.309 0.06 . 1 . . . . A 20 TRP CA . 36114 1 137 . 1 1 14 14 TRP CB C 13 32.654 0.03 . 1 . . . . A 20 TRP CB . 36114 1 138 . 1 1 14 14 TRP CD1 C 13 127.534 0.00 . 1 . . . . A 20 TRP CD1 . 36114 1 139 . 1 1 14 14 TRP CE3 C 13 119.954 0.00 . 1 . . . . A 20 TRP CE3 . 36114 1 140 . 1 1 14 14 TRP CZ2 C 13 115.192 0.00 . 1 . . . . A 20 TRP CZ2 . 36114 1 141 . 1 1 14 14 TRP CH2 C 13 123.767 0.00 . 1 . . . . A 20 TRP CH2 . 36114 1 142 . 1 1 14 14 TRP N N 15 117.264 0.01 . 1 . . . . A 20 TRP N . 36114 1 143 . 1 1 14 14 TRP NE1 N 15 130.099 0.00 . 1 . . . . A 20 TRP NE1 . 36114 1 144 . 1 1 15 15 GLU H H 1 9.274 0.00 . 1 . . . . A 21 GLU H . 36114 1 145 . 1 1 15 15 GLU HA H 1 4.696 0.01 . 1 . . . . A 21 GLU HA . 36114 1 146 . 1 1 15 15 GLU HB2 H 1 2.147 0.01 . 2 . . . . A 21 GLU HB2 . 36114 1 147 . 1 1 15 15 GLU HB3 H 1 1.933 0.01 . 2 . . . . A 21 GLU HB3 . 36114 1 148 . 1 1 15 15 GLU HG2 H 1 2.459 0.01 . 2 . . . . A 21 GLU HG2 . 36114 1 149 . 1 1 15 15 GLU HG3 H 1 2.232 0.01 . 2 . . . . A 21 GLU HG3 . 36114 1 150 . 1 1 15 15 GLU CB C 13 35.452 0.05 . 1 . . . . A 21 GLU CB . 36114 1 151 . 1 1 15 15 GLU CG C 13 36.209 0.03 . 1 . . . . A 21 GLU CG . 36114 1 152 . 1 1 15 15 GLU N N 15 121.762 0.00 . 1 . . . . A 21 GLU N . 36114 1 153 . 1 1 16 16 MET H H 1 8.983 0.00 . 1 . . . . A 22 MET H . 36114 1 154 . 1 1 16 16 MET HA H 1 4.631 0.01 . 1 . . . . A 22 MET HA . 36114 1 155 . 1 1 16 16 MET HB2 H 1 2.022 0.02 . 2 . . . . A 22 MET HB2 . 36114 1 156 . 1 1 16 16 MET HB3 H 1 1.840 0.01 . 2 . . . . A 22 MET HB3 . 36114 1 157 . 1 1 16 16 MET HG2 H 1 2.166 0.01 . 2 . . . . A 22 MET HG2 . 36114 1 158 . 1 1 16 16 MET HG3 H 1 2.042 0.07 . 2 . . . . A 22 MET HG3 . 36114 1 159 . 1 1 16 16 MET HE1 H 1 2.075 0.01 . 1 . . . . A 22 MET HE1 . 36114 1 160 . 1 1 16 16 MET HE2 H 1 2.075 0.01 . 1 . . . . A 22 MET HE2 . 36114 1 161 . 1 1 16 16 MET HE3 H 1 2.075 0.01 . 1 . . . . A 22 MET HE3 . 36114 1 162 . 1 1 16 16 MET CB C 13 35.674 0.03 . 1 . . . . A 22 MET CB . 36114 1 163 . 1 1 16 16 MET CG C 13 31.337 0.04 . 1 . . . . A 22 MET CG . 36114 1 164 . 1 1 16 16 MET CE C 13 16.914 0.00 . 1 . . . . A 22 MET CE . 36114 1 165 . 1 1 16 16 MET N N 15 126.014 0.01 . 1 . . . . A 22 MET N . 36114 1 166 . 1 1 17 17 ALA H H 1 8.429 0.00 . 1 . . . . A 23 ALA H . 36114 1 167 . 1 1 17 17 ALA HA H 1 4.347 0.01 . 1 . . . . A 23 ALA HA . 36114 1 168 . 1 1 17 17 ALA HB1 H 1 0.493 0.01 . 1 . . . . A 23 ALA HB1 . 36114 1 169 . 1 1 17 17 ALA HB2 H 1 0.493 0.01 . 1 . . . . A 23 ALA HB2 . 36114 1 170 . 1 1 17 17 ALA HB3 H 1 0.493 0.01 . 1 . . . . A 23 ALA HB3 . 36114 1 171 . 1 1 17 17 ALA CA C 13 50.471 0.04 . 1 . . . . A 23 ALA CA . 36114 1 172 . 1 1 17 17 ALA CB C 13 22.309 0.03 . 1 . . . . A 23 ALA CB . 36114 1 173 . 1 1 17 17 ALA N N 15 129.984 0.01 . 1 . . . . A 23 ALA N . 36114 1 174 . 1 1 18 18 LYS H H 1 8.020 0.00 . 1 . . . . A 24 LYS H . 36114 1 175 . 1 1 18 18 LYS HA H 1 5.523 0.01 . 1 . . . . A 24 LYS HA . 36114 1 176 . 1 1 18 18 LYS HB2 H 1 1.629 0.01 . 2 . . . . A 24 LYS HB2 . 36114 1 177 . 1 1 18 18 LYS HB3 H 1 1.545 0.01 . 2 . . . . A 24 LYS HB3 . 36114 1 178 . 1 1 18 18 LYS HG2 H 1 1.301 0.01 . 2 . . . . A 24 LYS HG2 . 36114 1 179 . 1 1 18 18 LYS HG3 H 1 1.201 0.01 . 2 . . . . A 24 LYS HG3 . 36114 1 180 . 1 1 18 18 LYS HD2 H 1 1.556 0.01 . 2 . . . . A 24 LYS HD2 . 36114 1 181 . 1 1 18 18 LYS HD3 H 1 1.539 0.01 . 2 . . . . A 24 LYS HD3 . 36114 1 182 . 1 1 18 18 LYS HE2 H 1 2.848 0.01 . 2 . . . . A 24 LYS HE2 . 36114 1 183 . 1 1 18 18 LYS CA C 13 54.388 0.01 . 1 . . . . A 24 LYS CA . 36114 1 184 . 1 1 18 18 LYS CB C 13 36.845 0.04 . 1 . . . . A 24 LYS CB . 36114 1 185 . 1 1 18 18 LYS CG C 13 25.235 0.03 . 1 . . . . A 24 LYS CG . 36114 1 186 . 1 1 18 18 LYS CD C 13 29.693 0.02 . 1 . . . . A 24 LYS CD . 36114 1 187 . 1 1 18 18 LYS CE C 13 42.116 0.04 . 1 . . . . A 24 LYS CE . 36114 1 188 . 1 1 18 18 LYS N N 15 115.402 0.01 . 1 . . . . A 24 LYS N . 36114 1 189 . 1 1 19 19 THR H H 1 9.276 0.00 . 1 . . . . A 25 THR H . 36114 1 190 . 1 1 19 19 THR HA H 1 4.683 0.01 . 1 . . . . A 25 THR HA . 36114 1 191 . 1 1 19 19 THR HB H 1 4.946 0.01 . 1 . . . . A 25 THR HB . 36114 1 192 . 1 1 19 19 THR HG21 H 1 1.478 0.01 . 1 . . . . A 25 THR HG21 . 36114 1 193 . 1 1 19 19 THR HG22 H 1 1.478 0.01 . 1 . . . . A 25 THR HG22 . 36114 1 194 . 1 1 19 19 THR HG23 H 1 1.478 0.01 . 1 . . . . A 25 THR HG23 . 36114 1 195 . 1 1 19 19 THR CB C 13 71.713 0.01 . 1 . . . . A 25 THR CB . 36114 1 196 . 1 1 19 19 THR CG2 C 13 22.557 0.03 . 1 . . . . A 25 THR CG2 . 36114 1 197 . 1 1 19 19 THR N N 15 113.654 0.01 . 1 . . . . A 25 THR N . 36114 1 198 . 1 1 21 21 SER HA H 1 4.621 0.00 . 1 . . . . A 27 SER HA . 36114 1 199 . 1 1 21 21 SER HB2 H 1 4.075 0.01 . 2 . . . . A 27 SER HB2 . 36114 1 200 . 1 1 21 21 SER HB3 H 1 3.838 0.01 . 2 . . . . A 27 SER HB3 . 36114 1 201 . 1 1 21 21 SER CB C 13 63.436 0.02 . 1 . . . . A 27 SER CB . 36114 1 202 . 1 1 22 22 GLY H H 1 8.122 0.00 . 1 . . . . A 28 GLY H . 36114 1 203 . 1 1 22 22 GLY HA2 H 1 4.316 0.01 . 2 . . . . A 28 GLY HA2 . 36114 1 204 . 1 1 22 22 GLY HA3 H 1 3.576 0.01 . 2 . . . . A 28 GLY HA3 . 36114 1 205 . 1 1 22 22 GLY CA C 13 45.547 0.05 . 1 . . . . A 28 GLY CA . 36114 1 206 . 1 1 22 22 GLY N N 15 110.340 0.01 . 1 . . . . A 28 GLY N . 36114 1 207 . 1 1 23 23 GLN H H 1 7.577 0.00 . 1 . . . . A 29 GLN H . 36114 1 208 . 1 1 23 23 GLN HA H 1 4.430 0.01 . 1 . . . . A 29 GLN HA . 36114 1 209 . 1 1 23 23 GLN HB2 H 1 2.207 0.02 . 2 . . . . A 29 GLN HB2 . 36114 1 210 . 1 1 23 23 GLN HB3 H 1 2.121 0.01 . 2 . . . . A 29 GLN HB3 . 36114 1 211 . 1 1 23 23 GLN HG2 H 1 2.213 0.00 . 2 . . . . A 29 GLN HG2 . 36114 1 212 . 1 1 23 23 GLN HG3 H 1 2.239 0.00 . 2 . . . . A 29 GLN HG3 . 36114 1 213 . 1 1 23 23 GLN HE21 H 1 6.665 0.00 . 2 . . . . A 29 GLN HE21 . 36114 1 214 . 1 1 23 23 GLN HE22 H 1 7.189 0.00 . 2 . . . . A 29 GLN HE22 . 36114 1 215 . 1 1 23 23 GLN CA C 13 55.753 0.00 . 1 . . . . A 29 GLN CA . 36114 1 216 . 1 1 23 23 GLN CB C 13 29.604 0.03 . 1 . . . . A 29 GLN CB . 36114 1 217 . 1 1 23 23 GLN CG C 13 33.755 0.00 . 1 . . . . A 29 GLN CG . 36114 1 218 . 1 1 23 23 GLN N N 15 119.894 0.00 . 1 . . . . A 29 GLN N . 36114 1 219 . 1 1 23 23 GLN NE2 N 15 112.091 0.00 . 1 . . . . A 29 GLN NE2 . 36114 1 220 . 1 1 24 24 ARG H H 1 8.863 0.00 . 1 . . . . A 30 ARG H . 36114 1 221 . 1 1 24 24 ARG HA H 1 4.941 0.01 . 1 . . . . A 30 ARG HA . 36114 1 222 . 1 1 24 24 ARG HB2 H 1 1.866 0.02 . 2 . . . . A 30 ARG HB2 . 36114 1 223 . 1 1 24 24 ARG HB3 H 1 1.680 0.01 . 2 . . . . A 30 ARG HB3 . 36114 1 224 . 1 1 24 24 ARG HG2 H 1 1.731 0.01 . 2 . . . . A 30 ARG HG2 . 36114 1 225 . 1 1 24 24 ARG HG3 H 1 1.470 0.01 . 2 . . . . A 30 ARG HG3 . 36114 1 226 . 1 1 24 24 ARG HD2 H 1 3.301 0.01 . 2 . . . . A 30 ARG HD2 . 36114 1 227 . 1 1 24 24 ARG HD3 H 1 3.246 0.01 . 2 . . . . A 30 ARG HD3 . 36114 1 228 . 1 1 24 24 ARG CA C 13 56.328 0.00 . 1 . . . . A 30 ARG CA . 36114 1 229 . 1 1 24 24 ARG CB C 13 31.737 0.04 . 1 . . . . A 30 ARG CB . 36114 1 230 . 1 1 24 24 ARG CG C 13 27.378 0.03 . 1 . . . . A 30 ARG CG . 36114 1 231 . 1 1 24 24 ARG CD C 13 44.117 0.01 . 1 . . . . A 30 ARG CD . 36114 1 232 . 1 1 24 24 ARG N N 15 125.800 0.00 . 1 . . . . A 30 ARG N . 36114 1 233 . 1 1 25 25 TYR H H 1 8.755 0.00 . 1 . . . . A 31 TYR H . 36114 1 234 . 1 1 25 25 TYR HA H 1 4.832 0.01 . 1 . . . . A 31 TYR HA . 36114 1 235 . 1 1 25 25 TYR HB2 H 1 3.133 0.01 . 2 . . . . A 31 TYR HB2 . 36114 1 236 . 1 1 25 25 TYR HB3 H 1 2.427 0.01 . 2 . . . . A 31 TYR HB3 . 36114 1 237 . 1 1 25 25 TYR HD1 H 1 6.733 0.01 . 3 . . . . A 31 TYR HD1 . 36114 1 238 . 1 1 25 25 TYR HE1 H 1 6.200 0.01 . 3 . . . . A 31 TYR HE1 . 36114 1 239 . 1 1 25 25 TYR CA C 13 56.032 0.02 . 1 . . . . A 31 TYR CA . 36114 1 240 . 1 1 25 25 TYR CB C 13 39.838 0.08 . 1 . . . . A 31 TYR CB . 36114 1 241 . 1 1 25 25 TYR CD1 C 13 133.530 0.00 . 3 . . . . A 31 TYR CD1 . 36114 1 242 . 1 1 25 25 TYR CE1 C 13 117.652 0.00 . 3 . . . . A 31 TYR CE1 . 36114 1 243 . 1 1 25 25 TYR N N 15 120.153 0.01 . 1 . . . . A 31 TYR N . 36114 1 244 . 1 1 26 26 PHE H H 1 8.921 0.00 . 1 . . . . A 32 PHE H . 36114 1 245 . 1 1 26 26 PHE HA H 1 5.228 0.01 . 1 . . . . A 32 PHE HA . 36114 1 246 . 1 1 26 26 PHE HB2 H 1 3.225 0.01 . 2 . . . . A 32 PHE HB2 . 36114 1 247 . 1 1 26 26 PHE HB3 H 1 3.116 0.01 . 2 . . . . A 32 PHE HB3 . 36114 1 248 . 1 1 26 26 PHE HD1 H 1 7.028 0.01 . 3 . . . . A 32 PHE HD1 . 36114 1 249 . 1 1 26 26 PHE HE1 H 1 7.254 0.01 . 3 . . . . A 32 PHE HE1 . 36114 1 250 . 1 1 26 26 PHE HZ H 1 7.383 0.00 . 1 . . . . A 32 PHE HZ . 36114 1 251 . 1 1 26 26 PHE CA C 13 57.394 0.06 . 1 . . . . A 32 PHE CA . 36114 1 252 . 1 1 26 26 PHE CB C 13 42.354 0.09 . 1 . . . . A 32 PHE CB . 36114 1 253 . 1 1 26 26 PHE CD1 C 13 132.356 0.00 . 3 . . . . A 32 PHE CD1 . 36114 1 254 . 1 1 26 26 PHE CE1 C 13 130.645 0.00 . 3 . . . . A 32 PHE CE1 . 36114 1 255 . 1 1 26 26 PHE CZ C 13 131.774 0.00 . 1 . . . . A 32 PHE CZ . 36114 1 256 . 1 1 26 26 PHE N N 15 115.503 0.01 . 1 . . . . A 32 PHE N . 36114 1 257 . 1 1 27 27 LEU H H 1 9.442 0.00 . 1 . . . . A 33 LEU H . 36114 1 258 . 1 1 27 27 LEU HA H 1 4.725 0.01 . 1 . . . . A 33 LEU HA . 36114 1 259 . 1 1 27 27 LEU HB2 H 1 0.948 0.00 . 2 . . . . A 33 LEU HB2 . 36114 1 260 . 1 1 27 27 LEU HB3 H 1 1.311 0.01 . 2 . . . . A 33 LEU HB3 . 36114 1 261 . 1 1 27 27 LEU HG H 1 1.361 0.01 . 1 . . . . A 33 LEU HG . 36114 1 262 . 1 1 27 27 LEU HD11 H 1 0.468 0.01 . 2 . . . . A 33 LEU HD11 . 36114 1 263 . 1 1 27 27 LEU HD12 H 1 0.468 0.01 . 2 . . . . A 33 LEU HD12 . 36114 1 264 . 1 1 27 27 LEU HD13 H 1 0.468 0.01 . 2 . . . . A 33 LEU HD13 . 36114 1 265 . 1 1 27 27 LEU HD21 H 1 0.562 0.01 . 2 . . . . A 33 LEU HD21 . 36114 1 266 . 1 1 27 27 LEU HD22 H 1 0.562 0.01 . 2 . . . . A 33 LEU HD22 . 36114 1 267 . 1 1 27 27 LEU HD23 H 1 0.562 0.01 . 2 . . . . A 33 LEU HD23 . 36114 1 268 . 1 1 27 27 LEU CB C 13 43.984 0.05 . 1 . . . . A 33 LEU CB . 36114 1 269 . 1 1 27 27 LEU CG C 13 28.678 0.05 . 1 . . . . A 33 LEU CG . 36114 1 270 . 1 1 27 27 LEU CD1 C 13 26.467 0.03 . 2 . . . . A 33 LEU CD1 . 36114 1 271 . 1 1 27 27 LEU CD2 C 13 29.217 6.33 . 2 . . . . A 33 LEU CD2 . 36114 1 272 . 1 1 27 27 LEU N N 15 121.935 0.00 . 1 . . . . A 33 LEU N . 36114 1 273 . 1 1 28 28 ASN H H 1 8.439 0.00 . 1 . . . . A 34 ASN H . 36114 1 274 . 1 1 28 28 ASN HA H 1 3.742 0.01 . 1 . . . . A 34 ASN HA . 36114 1 275 . 1 1 28 28 ASN HB2 H 1 0.363 0.01 . 2 . . . . A 34 ASN HB2 . 36114 1 276 . 1 1 28 28 ASN HB3 H 1 2.541 0.01 . 2 . . . . A 34 ASN HB3 . 36114 1 277 . 1 1 28 28 ASN HD21 H 1 6.119 0.00 . 2 . . . . A 34 ASN HD21 . 36114 1 278 . 1 1 28 28 ASN HD22 H 1 6.671 0.00 . 2 . . . . A 34 ASN HD22 . 36114 1 279 . 1 1 28 28 ASN CA C 13 50.556 0.06 . 1 . . . . A 34 ASN CA . 36114 1 280 . 1 1 28 28 ASN CB C 13 36.736 0.02 . 1 . . . . A 34 ASN CB . 36114 1 281 . 1 1 28 28 ASN N N 15 119.548 0.01 . 1 . . . . A 34 ASN N . 36114 1 282 . 1 1 28 28 ASN ND2 N 15 110.473 0.00 . 1 . . . . A 34 ASN ND2 . 36114 1 283 . 1 1 29 29 HIS H H 1 8.810 0.00 . 1 . . . . A 35 HIS H . 36114 1 284 . 1 1 29 29 HIS HA H 1 4.429 0.01 . 1 . . . . A 35 HIS HA . 36114 1 285 . 1 1 29 29 HIS HB2 H 1 3.116 0.00 . 2 . . . . A 35 HIS HB2 . 36114 1 286 . 1 1 29 29 HIS HB3 H 1 3.060 0.01 . 2 . . . . A 35 HIS HB3 . 36114 1 287 . 1 1 29 29 HIS HD2 H 1 6.805 0.01 . 1 . . . . A 35 HIS HD2 . 36114 1 288 . 1 1 29 29 HIS CA C 13 58.317 0.00 . 1 . . . . A 35 HIS CA . 36114 1 289 . 1 1 29 29 HIS CB C 13 30.755 0.01 . 1 . . . . A 35 HIS CB . 36114 1 290 . 1 1 29 29 HIS CD2 C 13 118.291 0.00 . 1 . . . . A 35 HIS CD2 . 36114 1 291 . 1 1 29 29 HIS N N 15 120.999 0.01 . 1 . . . . A 35 HIS N . 36114 1 292 . 1 1 30 30 ILE H H 1 8.087 0.00 . 1 . . . . A 36 ILE H . 36114 1 293 . 1 1 30 30 ILE HA H 1 3.729 0.01 . 1 . . . . A 36 ILE HA . 36114 1 294 . 1 1 30 30 ILE HB H 1 1.963 0.01 . 1 . . . . A 36 ILE HB . 36114 1 295 . 1 1 30 30 ILE HG12 H 1 1.533 0.01 . 1 . . . . A 36 ILE HG12 . 36114 1 296 . 1 1 30 30 ILE HG13 H 1 1.155 0.01 . 1 . . . . A 36 ILE HG13 . 36114 1 297 . 1 1 30 30 ILE HG21 H 1 0.802 0.01 . 1 . . . . A 36 ILE HG21 . 36114 1 298 . 1 1 30 30 ILE HG22 H 1 0.802 0.01 . 1 . . . . A 36 ILE HG22 . 36114 1 299 . 1 1 30 30 ILE HG23 H 1 0.802 0.01 . 1 . . . . A 36 ILE HG23 . 36114 1 300 . 1 1 30 30 ILE HD11 H 1 0.835 0.01 . 1 . . . . A 36 ILE HD11 . 36114 1 301 . 1 1 30 30 ILE HD12 H 1 0.835 0.01 . 1 . . . . A 36 ILE HD12 . 36114 1 302 . 1 1 30 30 ILE HD13 H 1 0.835 0.01 . 1 . . . . A 36 ILE HD13 . 36114 1 303 . 1 1 30 30 ILE CA C 13 63.641 0.05 . 1 . . . . A 36 ILE CA . 36114 1 304 . 1 1 30 30 ILE CB C 13 36.709 0.05 . 1 . . . . A 36 ILE CB . 36114 1 305 . 1 1 30 30 ILE CG1 C 13 28.182 0.01 . 1 . . . . A 36 ILE CG1 . 36114 1 306 . 1 1 30 30 ILE CG2 C 13 17.120 0.02 . 1 . . . . A 36 ILE CG2 . 36114 1 307 . 1 1 30 30 ILE CD1 C 13 11.946 0.02 . 1 . . . . A 36 ILE CD1 . 36114 1 308 . 1 1 30 30 ILE N N 15 120.835 0.01 . 1 . . . . A 36 ILE N . 36114 1 309 . 1 1 31 31 ASP H H 1 6.813 0.00 . 1 . . . . A 37 ASP H . 36114 1 310 . 1 1 31 31 ASP HA H 1 4.398 0.01 . 1 . . . . A 37 ASP HA . 36114 1 311 . 1 1 31 31 ASP HB2 H 1 2.364 0.01 . 2 . . . . A 37 ASP HB2 . 36114 1 312 . 1 1 31 31 ASP HB3 H 1 2.226 0.01 . 2 . . . . A 37 ASP HB3 . 36114 1 313 . 1 1 31 31 ASP CA C 13 53.106 0.02 . 1 . . . . A 37 ASP CA . 36114 1 314 . 1 1 31 31 ASP CB C 13 41.378 0.04 . 1 . . . . A 37 ASP CB . 36114 1 315 . 1 1 31 31 ASP N N 15 116.486 0.00 . 1 . . . . A 37 ASP N . 36114 1 316 . 1 1 32 32 GLN H H 1 7.406 0.00 . 1 . . . . A 38 GLN H . 36114 1 317 . 1 1 32 32 GLN HA H 1 2.169 0.01 . 1 . . . . A 38 GLN HA . 36114 1 318 . 1 1 32 32 GLN HB2 H 1 1.003 0.01 . 2 . . . . A 38 GLN HB2 . 36114 1 319 . 1 1 32 32 GLN HB3 H 1 1.990 0.01 . 2 . . . . A 38 GLN HB3 . 36114 1 320 . 1 1 32 32 GLN HG2 H 1 1.813 0.01 . 2 . . . . A 38 GLN HG2 . 36114 1 321 . 1 1 32 32 GLN HG3 H 1 1.671 0.01 . 2 . . . . A 38 GLN HG3 . 36114 1 322 . 1 1 32 32 GLN HE21 H 1 6.589 0.00 . 2 . . . . A 38 GLN HE21 . 36114 1 323 . 1 1 32 32 GLN HE22 H 1 7.375 0.00 . 2 . . . . A 38 GLN HE22 . 36114 1 324 . 1 1 32 32 GLN CA C 13 56.550 0.06 . 1 . . . . A 38 GLN CA . 36114 1 325 . 1 1 32 32 GLN CB C 13 24.818 0.03 . 1 . . . . A 38 GLN CB . 36114 1 326 . 1 1 32 32 GLN CG C 13 34.065 0.05 . 1 . . . . A 38 GLN CG . 36114 1 327 . 1 1 32 32 GLN N N 15 115.283 0.00 . 1 . . . . A 38 GLN N . 36114 1 328 . 1 1 32 32 GLN NE2 N 15 111.593 0.00 . 1 . . . . A 38 GLN NE2 . 36114 1 329 . 1 1 33 33 THR H H 1 7.385 0.00 . 1 . . . . A 39 THR H . 36114 1 330 . 1 1 33 33 THR HA H 1 4.712 0.01 . 1 . . . . A 39 THR HA . 36114 1 331 . 1 1 33 33 THR HB H 1 4.130 0.01 . 1 . . . . A 39 THR HB . 36114 1 332 . 1 1 33 33 THR HG21 H 1 0.921 0.01 . 1 . . . . A 39 THR HG21 . 36114 1 333 . 1 1 33 33 THR HG22 H 1 0.921 0.01 . 1 . . . . A 39 THR HG22 . 36114 1 334 . 1 1 33 33 THR HG23 H 1 0.921 0.01 . 1 . . . . A 39 THR HG23 . 36114 1 335 . 1 1 33 33 THR CB C 13 72.666 0.07 . 1 . . . . A 39 THR CB . 36114 1 336 . 1 1 33 33 THR CG2 C 13 21.129 0.02 . 1 . . . . A 39 THR CG2 . 36114 1 337 . 1 1 33 33 THR N N 15 108.882 0.01 . 1 . . . . A 39 THR N . 36114 1 338 . 1 1 34 34 THR H H 1 8.000 0.00 . 1 . . . . A 40 THR H . 36114 1 339 . 1 1 34 34 THR HA H 1 5.675 0.01 . 1 . . . . A 40 THR HA . 36114 1 340 . 1 1 34 34 THR HB H 1 4.083 0.01 . 1 . . . . A 40 THR HB . 36114 1 341 . 1 1 34 34 THR HG21 H 1 1.224 0.01 . 1 . . . . A 40 THR HG21 . 36114 1 342 . 1 1 34 34 THR HG22 H 1 1.224 0.01 . 1 . . . . A 40 THR HG22 . 36114 1 343 . 1 1 34 34 THR HG23 H 1 1.224 0.01 . 1 . . . . A 40 THR HG23 . 36114 1 344 . 1 1 34 34 THR CA C 13 58.776 0.05 . 1 . . . . A 40 THR CA . 36114 1 345 . 1 1 34 34 THR CB C 13 72.852 0.07 . 1 . . . . A 40 THR CB . 36114 1 346 . 1 1 34 34 THR CG2 C 13 24.683 5.33 . 1 . . . . A 40 THR CG2 . 36114 1 347 . 1 1 34 34 THR N N 15 108.712 0.01 . 1 . . . . A 40 THR N . 36114 1 348 . 1 1 35 35 THR H H 1 8.926 0.00 . 1 . . . . A 41 THR H . 36114 1 349 . 1 1 35 35 THR HA H 1 4.703 0.01 . 1 . . . . A 41 THR HA . 36114 1 350 . 1 1 35 35 THR HB H 1 4.476 0.01 . 1 . . . . A 41 THR HB . 36114 1 351 . 1 1 35 35 THR HG21 H 1 1.613 0.01 . 1 . . . . A 41 THR HG21 . 36114 1 352 . 1 1 35 35 THR HG22 H 1 1.613 0.01 . 1 . . . . A 41 THR HG22 . 36114 1 353 . 1 1 35 35 THR HG23 H 1 1.613 0.01 . 1 . . . . A 41 THR HG23 . 36114 1 354 . 1 1 35 35 THR CB C 13 63.638 9.50 . 1 . . . . A 41 THR CB . 36114 1 355 . 1 1 35 35 THR CG2 C 13 20.586 0.03 . 1 . . . . A 41 THR CG2 . 36114 1 356 . 1 1 35 35 THR N N 15 112.642 0.00 . 1 . . . . A 41 THR N . 36114 1 357 . 1 1 36 36 TRP H H 1 8.704 0.00 . 1 . . . . A 42 TRP H . 36114 1 358 . 1 1 36 36 TRP HA H 1 5.183 0.01 . 1 . . . . A 42 TRP HA . 36114 1 359 . 1 1 36 36 TRP HB2 H 1 3.403 0.01 . 2 . . . . A 42 TRP HB2 . 36114 1 360 . 1 1 36 36 TRP HB3 H 1 2.886 0.01 . 2 . . . . A 42 TRP HB3 . 36114 1 361 . 1 1 36 36 TRP HD1 H 1 7.138 0.01 . 1 . . . . A 42 TRP HD1 . 36114 1 362 . 1 1 36 36 TRP HE1 H 1 10.181 0.00 . 1 . . . . A 42 TRP HE1 . 36114 1 363 . 1 1 36 36 TRP HE3 H 1 8.185 0.00 . 1 . . . . A 42 TRP HE3 . 36114 1 364 . 1 1 36 36 TRP HZ2 H 1 7.078 0.00 . 1 . . . . A 42 TRP HZ2 . 36114 1 365 . 1 1 36 36 TRP HZ3 H 1 6.696 0.00 . 1 . . . . A 42 TRP HZ3 . 36114 1 366 . 1 1 36 36 TRP HH2 H 1 6.929 0.00 . 1 . . . . A 42 TRP HH2 . 36114 1 367 . 1 1 36 36 TRP CA C 13 58.153 0.06 . 1 . . . . A 42 TRP CA . 36114 1 368 . 1 1 36 36 TRP CB C 13 31.809 0.07 . 1 . . . . A 42 TRP CB . 36114 1 369 . 1 1 36 36 TRP CD1 C 13 128.300 0.00 . 1 . . . . A 42 TRP CD1 . 36114 1 370 . 1 1 36 36 TRP CE3 C 13 122.335 0.00 . 1 . . . . A 42 TRP CE3 . 36114 1 371 . 1 1 36 36 TRP CZ2 C 13 114.335 0.00 . 1 . . . . A 42 TRP CZ2 . 36114 1 372 . 1 1 36 36 TRP CZ3 C 13 121.672 0.00 . 1 . . . . A 42 TRP CZ3 . 36114 1 373 . 1 1 36 36 TRP CH2 C 13 123.669 0.00 . 1 . . . . A 42 TRP CH2 . 36114 1 374 . 1 1 36 36 TRP N N 15 125.691 0.00 . 1 . . . . A 42 TRP N . 36114 1 375 . 1 1 36 36 TRP NE1 N 15 128.911 0.00 . 1 . . . . A 42 TRP NE1 . 36114 1 376 . 1 1 37 37 GLN H H 1 8.675 0.00 . 1 . . . . A 43 GLN H . 36114 1 377 . 1 1 37 37 GLN HA H 1 4.141 0.01 . 1 . . . . A 43 GLN HA . 36114 1 378 . 1 1 37 37 GLN HB3 H 1 1.991 0.01 . 2 . . . . A 43 GLN HB3 . 36114 1 379 . 1 1 37 37 GLN HG2 H 1 2.259 0.01 . 2 . . . . A 43 GLN HG2 . 36114 1 380 . 1 1 37 37 GLN HG3 H 1 2.098 0.01 . 2 . . . . A 43 GLN HG3 . 36114 1 381 . 1 1 37 37 GLN HE21 H 1 6.771 0.00 . 2 . . . . A 43 GLN HE21 . 36114 1 382 . 1 1 37 37 GLN HE22 H 1 7.467 0.00 . 2 . . . . A 43 GLN HE22 . 36114 1 383 . 1 1 37 37 GLN CA C 13 55.782 0.04 . 1 . . . . A 43 GLN CA . 36114 1 384 . 1 1 37 37 GLN CB C 13 29.200 0.04 . 1 . . . . A 43 GLN CB . 36114 1 385 . 1 1 37 37 GLN CG C 13 33.721 0.03 . 1 . . . . A 43 GLN CG . 36114 1 386 . 1 1 37 37 GLN N N 15 119.892 0.00 . 1 . . . . A 43 GLN N . 36114 1 387 . 1 1 37 37 GLN NE2 N 15 113.571 0.00 . 1 . . . . A 43 GLN NE2 . 36114 1 388 . 1 1 38 38 ASP H H 1 8.165 0.00 . 1 . . . . A 44 ASP H . 36114 1 389 . 1 1 38 38 ASP HA H 1 2.563 0.01 . 1 . . . . A 44 ASP HA . 36114 1 390 . 1 1 38 38 ASP HB2 H 1 2.495 0.01 . 2 . . . . A 44 ASP HB2 . 36114 1 391 . 1 1 38 38 ASP HB3 H 1 2.259 0.01 . 2 . . . . A 44 ASP HB3 . 36114 1 392 . 1 1 38 38 ASP CA C 13 50.462 0.05 . 1 . . . . A 44 ASP CA . 36114 1 393 . 1 1 38 38 ASP CB C 13 42.154 0.04 . 1 . . . . A 44 ASP CB . 36114 1 394 . 1 1 38 38 ASP N N 15 128.640 0.01 . 1 . . . . A 44 ASP N . 36114 1 395 . 1 1 39 39 PRO HA H 1 3.943 0.01 . 1 . . . . A 45 PRO HA . 36114 1 396 . 1 1 39 39 PRO HB2 H 1 0.784 0.01 . 2 . . . . A 45 PRO HB2 . 36114 1 397 . 1 1 39 39 PRO HB3 H 1 0.487 0.01 . 2 . . . . A 45 PRO HB3 . 36114 1 398 . 1 1 39 39 PRO HG2 H 1 0.564 0.01 . 2 . . . . A 45 PRO HG2 . 36114 1 399 . 1 1 39 39 PRO HG3 H 1 0.277 0.01 . 2 . . . . A 45 PRO HG3 . 36114 1 400 . 1 1 39 39 PRO HD2 H 1 2.676 0.01 . 2 . . . . A 45 PRO HD2 . 36114 1 401 . 1 1 39 39 PRO HD3 H 1 2.487 0.01 . 2 . . . . A 45 PRO HD3 . 36114 1 402 . 1 1 39 39 PRO CA C 13 63.099 0.07 . 1 . . . . A 45 PRO CA . 36114 1 403 . 1 1 39 39 PRO CB C 13 30.666 0.03 . 1 . . . . A 45 PRO CB . 36114 1 404 . 1 1 39 39 PRO CG C 13 26.420 0.03 . 1 . . . . A 45 PRO CG . 36114 1 405 . 1 1 39 39 PRO CD C 13 49.815 0.06 . 1 . . . . A 45 PRO CD . 36114 1 406 . 1 1 40 40 ARG H H 1 8.418 0.00 . 1 . . . . A 46 ARG H . 36114 1 407 . 1 1 40 40 ARG HA H 1 3.907 0.01 . 1 . . . . A 46 ARG HA . 36114 1 408 . 1 1 40 40 ARG HB2 H 1 1.784 0.01 . 2 . . . . A 46 ARG HB2 . 36114 1 409 . 1 1 40 40 ARG HB3 H 1 1.561 0.01 . 2 . . . . A 46 ARG HB3 . 36114 1 410 . 1 1 40 40 ARG HG2 H 1 1.751 0.02 . 2 . . . . A 46 ARG HG2 . 36114 1 411 . 1 1 40 40 ARG HG3 H 1 1.128 0.01 . 2 . . . . A 46 ARG HG3 . 36114 1 412 . 1 1 40 40 ARG HD2 H 1 2.965 0.01 . 2 . . . . A 46 ARG HD2 . 36114 1 413 . 1 1 40 40 ARG HD3 H 1 2.750 0.01 . 2 . . . . A 46 ARG HD3 . 36114 1 414 . 1 1 40 40 ARG HE H 1 8.863 0.00 . 1 . . . . A 46 ARG HE . 36114 1 415 . 1 1 40 40 ARG CA C 13 56.312 0.05 . 1 . . . . A 46 ARG CA . 36114 1 416 . 1 1 40 40 ARG CB C 13 30.479 0.03 . 1 . . . . A 46 ARG CB . 36114 1 417 . 1 1 40 40 ARG CG C 13 26.134 0.04 . 1 . . . . A 46 ARG CG . 36114 1 418 . 1 1 40 40 ARG CD C 13 43.568 0.04 . 1 . . . . A 46 ARG CD . 36114 1 419 . 1 1 40 40 ARG N N 15 118.708 0.01 . 1 . . . . A 46 ARG N . 36114 1 420 . 1 1 40 40 ARG NE N 15 107.940 0.00 . 1 . . . . A 46 ARG NE . 36114 1 421 . 1 1 41 41 LYS H H 1 7.317 0.00 . 1 . . . . A 47 LYS H . 36114 1 422 . 1 1 41 41 LYS HA H 1 4.275 0.01 . 1 . . . . A 47 LYS HA . 36114 1 423 . 1 1 41 41 LYS HB2 H 1 1.779 0.01 . 2 . . . . A 47 LYS HB2 . 36114 1 424 . 1 1 41 41 LYS HB3 H 1 1.556 0.01 . 2 . . . . A 47 LYS HB3 . 36114 1 425 . 1 1 41 41 LYS HG3 H 1 1.221 0.01 . 2 . . . . A 47 LYS HG3 . 36114 1 426 . 1 1 41 41 LYS HD3 H 1 1.619 0.01 . 2 . . . . A 47 LYS HD3 . 36114 1 427 . 1 1 41 41 LYS HE2 H 1 2.928 0.01 . 2 . . . . A 47 LYS HE2 . 36114 1 428 . 1 1 41 41 LYS CA C 13 55.138 0.01 . 1 . . . . A 47 LYS CA . 36114 1 429 . 1 1 41 41 LYS CB C 13 34.366 0.03 . 1 . . . . A 47 LYS CB . 36114 1 430 . 1 1 41 41 LYS CG C 13 25.058 0.03 . 1 . . . . A 47 LYS CG . 36114 1 431 . 1 1 41 41 LYS CD C 13 29.351 0.03 . 1 . . . . A 47 LYS CD . 36114 1 432 . 1 1 41 41 LYS CE C 13 42.165 0.04 . 1 . . . . A 47 LYS CE . 36114 1 433 . 1 1 41 41 LYS N N 15 118.311 0.01 . 1 . . . . A 47 LYS N . 36114 1 434 . 1 1 42 42 ALA H H 1 8.207 0.00 . 1 . . . . A 48 ALA H . 36114 1 435 . 1 1 42 42 ALA HA H 1 4.115 0.01 . 1 . . . . A 48 ALA HA . 36114 1 436 . 1 1 42 42 ALA HB1 H 1 1.294 0.01 . 1 . . . . A 48 ALA HB1 . 36114 1 437 . 1 1 42 42 ALA HB2 H 1 1.294 0.01 . 1 . . . . A 48 ALA HB2 . 36114 1 438 . 1 1 42 42 ALA HB3 H 1 1.294 0.01 . 1 . . . . A 48 ALA HB3 . 36114 1 439 . 1 1 42 42 ALA CA C 13 52.782 0.04 . 1 . . . . A 48 ALA CA . 36114 1 440 . 1 1 42 42 ALA CB C 13 18.900 0.03 . 1 . . . . A 48 ALA CB . 36114 1 441 . 1 1 42 42 ALA N N 15 124.438 0.00 . 1 . . . . A 48 ALA N . 36114 1 442 . 1 1 43 43 MET H H 1 8.229 0.00 . 1 . . . . A 49 MET H . 36114 1 443 . 1 1 43 43 MET HA H 1 4.376 0.01 . 1 . . . . A 49 MET HA . 36114 1 444 . 1 1 43 43 MET HB2 H 1 2.046 0.01 . 2 . . . . A 49 MET HB2 . 36114 1 445 . 1 1 43 43 MET HB3 H 1 1.953 0.01 . 2 . . . . A 49 MET HB3 . 36114 1 446 . 1 1 43 43 MET HG2 H 1 2.547 0.01 . 2 . . . . A 49 MET HG2 . 36114 1 447 . 1 1 43 43 MET HG3 H 1 2.460 0.01 . 2 . . . . A 49 MET HG3 . 36114 1 448 . 1 1 43 43 MET HE1 H 1 2.056 0.00 . 1 . . . . A 49 MET HE1 . 36114 1 449 . 1 1 43 43 MET HE2 H 1 2.056 0.00 . 1 . . . . A 49 MET HE2 . 36114 1 450 . 1 1 43 43 MET HE3 H 1 2.056 0.00 . 1 . . . . A 49 MET HE3 . 36114 1 451 . 1 1 43 43 MET CA C 13 55.529 0.08 . 1 . . . . A 49 MET CA . 36114 1 452 . 1 1 43 43 MET CB C 13 32.895 0.01 . 1 . . . . A 49 MET CB . 36114 1 453 . 1 1 43 43 MET CG C 13 31.987 0.01 . 1 . . . . A 49 MET CG . 36114 1 454 . 1 1 43 43 MET CE C 13 17.023 0.00 . 1 . . . . A 49 MET CE . 36114 1 455 . 1 1 43 43 MET N N 15 118.711 0.01 . 1 . . . . A 49 MET N . 36114 1 456 . 1 1 44 44 GLY H H 1 8.359 0.00 . 1 . . . . A 50 GLY H . 36114 1 457 . 1 1 44 44 GLY HA3 H 1 3.992 0.00 . 2 . . . . A 50 GLY HA3 . 36114 1 458 . 1 1 44 44 GLY N N 15 110.341 0.02 . 1 . . . . A 50 GLY N . 36114 1 459 . 1 1 45 45 GLY H H 1 8.352 0.00 . 1 . . . . A 51 GLY H . 36114 1 460 . 1 1 45 45 GLY N N 15 108.881 0.00 . 1 . . . . A 51 GLY N . 36114 1 461 . 1 1 46 46 GLY H H 1 8.396 0.00 . 1 . . . . A 52 GLY H . 36114 1 462 . 1 1 46 46 GLY N N 15 108.827 0.00 . 1 . . . . A 52 GLY N . 36114 1 463 . 1 1 47 47 GLY H H 1 8.237 0.00 . 1 . . . . A 53 GLY H . 36114 1 464 . 1 1 47 47 GLY N N 15 108.446 0.00 . 1 . . . . A 53 GLY N . 36114 1 465 . 1 1 48 48 ASN H H 1 8.104 0.00 . 1 . . . . A 54 ASN H . 36114 1 466 . 1 1 48 48 ASN HA H 1 4.608 0.01 . 1 . . . . A 54 ASN HA . 36114 1 467 . 1 1 48 48 ASN HB2 H 1 2.598 0.01 . 2 . . . . A 54 ASN HB2 . 36114 1 468 . 1 1 48 48 ASN HB3 H 1 2.464 0.03 . 2 . . . . A 54 ASN HB3 . 36114 1 469 . 1 1 48 48 ASN HD21 H 1 6.782 0.00 . 2 . . . . A 54 ASN HD21 . 36114 1 470 . 1 1 48 48 ASN HD22 H 1 7.421 0.00 . 2 . . . . A 54 ASN HD22 . 36114 1 471 . 1 1 48 48 ASN CA C 13 52.785 0.01 . 1 . . . . A 54 ASN CA . 36114 1 472 . 1 1 48 48 ASN CB C 13 38.851 0.04 . 1 . . . . A 54 ASN CB . 36114 1 473 . 1 1 48 48 ASN N N 15 118.447 0.00 . 1 . . . . A 54 ASN N . 36114 1 474 . 1 1 48 48 ASN ND2 N 15 112.621 0.00 . 1 . . . . A 54 ASN ND2 . 36114 1 475 . 1 1 49 49 TYR H H 1 7.874 0.00 . 1 . . . . A 55 TYR H . 36114 1 476 . 1 1 49 49 TYR HA H 1 4.344 0.01 . 1 . . . . A 55 TYR HA . 36114 1 477 . 1 1 49 49 TYR HB2 H 1 2.617 0.01 . 2 . . . . A 55 TYR HB2 . 36114 1 478 . 1 1 49 49 TYR HB3 H 1 2.405 0.02 . 2 . . . . A 55 TYR HB3 . 36114 1 479 . 1 1 49 49 TYR HD1 H 1 6.667 0.01 . 3 . . . . A 55 TYR HD1 . 36114 1 480 . 1 1 49 49 TYR HE1 H 1 6.676 0.00 . 3 . . . . A 55 TYR HE1 . 36114 1 481 . 1 1 49 49 TYR CA C 13 57.495 0.02 . 1 . . . . A 55 TYR CA . 36114 1 482 . 1 1 49 49 TYR CB C 13 38.890 0.04 . 1 . . . . A 55 TYR CB . 36114 1 483 . 1 1 49 49 TYR CD1 C 13 133.076 0.00 . 3 . . . . A 55 TYR CD1 . 36114 1 484 . 1 1 49 49 TYR CE1 C 13 117.878 0.00 . 3 . . . . A 55 TYR CE1 . 36114 1 485 . 1 1 49 49 TYR N N 15 120.937 0.01 . 1 . . . . A 55 TYR N . 36114 1 486 . 1 1 50 50 GLN H H 1 8.438 0.00 . 1 . . . . A 56 GLN H . 36114 1 487 . 1 1 50 50 GLN HA H 1 4.301 0.01 . 1 . . . . A 56 GLN HA . 36114 1 488 . 1 1 50 50 GLN HB2 H 1 1.987 0.01 . 2 . . . . A 56 GLN HB2 . 36114 1 489 . 1 1 50 50 GLN HB3 H 1 1.799 0.01 . 2 . . . . A 56 GLN HB3 . 36114 1 490 . 1 1 50 50 GLN HG3 H 1 2.180 0.01 . 2 . . . . A 56 GLN HG3 . 36114 1 491 . 1 1 50 50 GLN HE21 H 1 6.541 0.00 . 2 . . . . A 56 GLN HE21 . 36114 1 492 . 1 1 50 50 GLN HE22 H 1 7.054 0.00 . 2 . . . . A 56 GLN HE22 . 36114 1 493 . 1 1 50 50 GLN CB C 13 29.609 0.02 . 1 . . . . A 56 GLN CB . 36114 1 494 . 1 1 50 50 GLN CG C 13 33.842 0.00 . 1 . . . . A 56 GLN CG . 36114 1 495 . 1 1 50 50 GLN N N 15 121.599 0.00 . 1 . . . . A 56 GLN N . 36114 1 496 . 1 1 50 50 GLN NE2 N 15 112.379 0.00 . 1 . . . . A 56 GLN NE2 . 36114 1 497 . 1 1 51 51 GLY H H 1 7.777 0.00 . 1 . . . . A 57 GLY H . 36114 1 498 . 1 1 51 51 GLY HA2 H 1 4.197 0.01 . 2 . . . . A 57 GLY HA2 . 36114 1 499 . 1 1 51 51 GLY HA3 H 1 4.110 0.01 . 2 . . . . A 57 GLY HA3 . 36114 1 500 . 1 1 51 51 GLY CA C 13 44.532 0.04 . 1 . . . . A 57 GLY CA . 36114 1 501 . 1 1 51 51 GLY N N 15 108.989 0.01 . 1 . . . . A 57 GLY N . 36114 1 502 . 1 1 52 52 PRO HA H 1 4.900 0.01 . 1 . . . . A 58 PRO HA . 36114 1 503 . 1 1 52 52 PRO HB2 H 1 2.261 0.01 . 2 . . . . A 58 PRO HB2 . 36114 1 504 . 1 1 52 52 PRO HB3 H 1 1.938 0.01 . 2 . . . . A 58 PRO HB3 . 36114 1 505 . 1 1 52 52 PRO HG2 H 1 2.013 0.01 . 2 . . . . A 58 PRO HG2 . 36114 1 506 . 1 1 52 52 PRO HD2 H 1 3.660 0.01 . 2 . . . . A 58 PRO HD2 . 36114 1 507 . 1 1 52 52 PRO HD3 H 1 3.628 0.01 . 2 . . . . A 58 PRO HD3 . 36114 1 508 . 1 1 52 52 PRO CA C 13 61.688 0.00 . 1 . . . . A 58 PRO CA . 36114 1 509 . 1 1 52 52 PRO CB C 13 30.920 0.04 . 1 . . . . A 58 PRO CB . 36114 1 510 . 1 1 52 52 PRO CG C 13 26.755 0.03 . 1 . . . . A 58 PRO CG . 36114 1 511 . 1 1 52 52 PRO CD C 13 49.638 0.05 . 1 . . . . A 58 PRO CD . 36114 1 512 . 1 1 53 53 PRO HA H 1 3.707 0.01 . 1 . . . . A 59 PRO HA . 36114 1 513 . 1 1 53 53 PRO HB2 H 1 0.812 0.00 . 2 . . . . A 59 PRO HB2 . 36114 1 514 . 1 1 53 53 PRO HB3 H 1 -0.099 0.00 . 2 . . . . A 59 PRO HB3 . 36114 1 515 . 1 1 53 53 PRO HG2 H 1 1.297 0.01 . 2 . . . . A 59 PRO HG2 . 36114 1 516 . 1 1 53 53 PRO HG3 H 1 0.793 0.00 . 2 . . . . A 59 PRO HG3 . 36114 1 517 . 1 1 53 53 PRO HD2 H 1 3.253 0.01 . 2 . . . . A 59 PRO HD2 . 36114 1 518 . 1 1 53 53 PRO HD3 H 1 3.156 0.01 . 2 . . . . A 59 PRO HD3 . 36114 1 519 . 1 1 53 53 PRO CA C 13 61.186 0.04 . 1 . . . . A 59 PRO CA . 36114 1 520 . 1 1 53 53 PRO CB C 13 27.670 0.04 . 1 . . . . A 59 PRO CB . 36114 1 521 . 1 1 53 53 PRO CG C 13 25.738 0.04 . 1 . . . . A 59 PRO CG . 36114 1 522 . 1 1 53 53 PRO CD C 13 49.158 0.04 . 1 . . . . A 59 PRO CD . 36114 1 523 . 1 1 54 54 PRO HA H 1 4.183 0.01 . 1 . . . . A 60 PRO HA . 36114 1 524 . 1 1 54 54 PRO HB2 H 1 2.057 0.01 . 2 . . . . A 60 PRO HB2 . 36114 1 525 . 1 1 54 54 PRO HB3 H 1 1.062 0.01 . 2 . . . . A 60 PRO HB3 . 36114 1 526 . 1 1 54 54 PRO HG2 H 1 1.431 0.01 . 2 . . . . A 60 PRO HG2 . 36114 1 527 . 1 1 54 54 PRO HG3 H 1 0.945 0.01 . 2 . . . . A 60 PRO HG3 . 36114 1 528 . 1 1 54 54 PRO HD2 H 1 2.494 0.01 . 2 . . . . A 60 PRO HD2 . 36114 1 529 . 1 1 54 54 PRO HD3 H 1 1.176 0.00 . 2 . . . . A 60 PRO HD3 . 36114 1 530 . 1 1 54 54 PRO CA C 13 61.244 0.06 . 1 . . . . A 60 PRO CA . 36114 1 531 . 1 1 54 54 PRO CB C 13 30.400 0.03 . 1 . . . . A 60 PRO CB . 36114 1 532 . 1 1 54 54 PRO CG C 13 28.117 0.03 . 1 . . . . A 60 PRO CG . 36114 1 533 . 1 1 54 54 PRO CD C 13 48.929 0.03 . 1 . . . . A 60 PRO CD . 36114 1 534 . 1 1 55 55 PRO HA H 1 4.251 0.01 . 1 . . . . A 61 PRO HA . 36114 1 535 . 1 1 55 55 PRO HB2 H 1 2.169 0.01 . 2 . . . . A 61 PRO HB2 . 36114 1 536 . 1 1 55 55 PRO HB3 H 1 1.763 0.01 . 2 . . . . A 61 PRO HB3 . 36114 1 537 . 1 1 55 55 PRO HG2 H 1 1.884 0.01 . 2 . . . . A 61 PRO HG2 . 36114 1 538 . 1 1 55 55 PRO HG3 H 1 1.801 0.01 . 2 . . . . A 61 PRO HG3 . 36114 1 539 . 1 1 55 55 PRO HD2 H 1 3.575 0.01 . 2 . . . . A 61 PRO HD2 . 36114 1 540 . 1 1 55 55 PRO HD3 H 1 3.367 0.01 . 2 . . . . A 61 PRO HD3 . 36114 1 541 . 1 1 55 55 PRO CA C 13 61.837 0.07 . 1 . . . . A 61 PRO CA . 36114 1 542 . 1 1 55 55 PRO CB C 13 32.120 0.05 . 1 . . . . A 61 PRO CB . 36114 1 543 . 1 1 55 55 PRO CG C 13 27.091 0.02 . 1 . . . . A 61 PRO CG . 36114 1 544 . 1 1 55 55 PRO CD C 13 49.998 0.05 . 1 . . . . A 61 PRO CD . 36114 1 545 . 1 1 56 56 TYR H H 1 8.762 0.00 . 1 . . . . A 62 TYR H . 36114 1 546 . 1 1 56 56 TYR HA H 1 3.855 0.01 . 1 . . . . A 62 TYR HA . 36114 1 547 . 1 1 56 56 TYR HB2 H 1 2.661 0.01 . 2 . . . . A 62 TYR HB2 . 36114 1 548 . 1 1 56 56 TYR HB3 H 1 2.479 0.01 . 2 . . . . A 62 TYR HB3 . 36114 1 549 . 1 1 56 56 TYR HD1 H 1 6.716 0.01 . 3 . . . . A 62 TYR HD1 . 36114 1 550 . 1 1 56 56 TYR HE1 H 1 6.461 0.01 . 3 . . . . A 62 TYR HE1 . 36114 1 551 . 1 1 56 56 TYR CA C 13 57.390 0.05 . 1 . . . . A 62 TYR CA . 36114 1 552 . 1 1 56 56 TYR CB C 13 39.413 0.01 . 1 . . . . A 62 TYR CB . 36114 1 553 . 1 1 56 56 TYR CE1 C 13 118.152 0.00 . 3 . . . . A 62 TYR CE1 . 36114 1 554 . 1 1 56 56 TYR N N 15 124.339 0.00 . 1 . . . . A 62 TYR N . 36114 1 555 . 1 1 57 57 PRO HA H 1 4.249 0.01 . 1 . . . . A 63 PRO HA . 36114 1 556 . 1 1 57 57 PRO HB2 H 1 1.822 0.01 . 2 . . . . A 63 PRO HB2 . 36114 1 557 . 1 1 57 57 PRO HB3 H 1 1.732 0.00 . 2 . . . . A 63 PRO HB3 . 36114 1 558 . 1 1 57 57 PRO HG2 H 1 1.659 0.01 . 2 . . . . A 63 PRO HG2 . 36114 1 559 . 1 1 57 57 PRO HG3 H 1 1.488 0.01 . 2 . . . . A 63 PRO HG3 . 36114 1 560 . 1 1 57 57 PRO HD2 H 1 1.767 0.01 . 2 . . . . A 63 PRO HD2 . 36114 1 561 . 1 1 57 57 PRO HD3 H 1 3.144 0.00 . 2 . . . . A 63 PRO HD3 . 36114 1 562 . 1 1 57 57 PRO CA C 13 62.875 0.01 . 1 . . . . A 63 PRO CA . 36114 1 563 . 1 1 57 57 PRO CB C 13 30.765 0.03 . 1 . . . . A 63 PRO CB . 36114 1 564 . 1 1 57 57 PRO CG C 13 27.034 0.03 . 1 . . . . A 63 PRO CG . 36114 1 565 . 1 1 57 57 PRO CD C 13 49.896 0.05 . 1 . . . . A 63 PRO CD . 36114 1 566 . 1 1 58 58 LYS H H 1 7.884 0.00 . 1 . . . . A 64 LYS H . 36114 1 567 . 1 1 58 58 LYS HB2 H 1 1.812 0.01 . 2 . . . . A 64 LYS HB2 . 36114 1 568 . 1 1 58 58 LYS HB3 H 1 1.712 0.01 . 2 . . . . A 64 LYS HB3 . 36114 1 569 . 1 1 58 58 LYS HG2 H 1 1.486 0.01 . 2 . . . . A 64 LYS HG2 . 36114 1 570 . 1 1 58 58 LYS HG3 H 1 1.416 0.01 . 2 . . . . A 64 LYS HG3 . 36114 1 571 . 1 1 58 58 LYS HD3 H 1 1.675 0.01 . 2 . . . . A 64 LYS HD3 . 36114 1 572 . 1 1 58 58 LYS HE2 H 1 2.998 0.01 . 2 . . . . A 64 LYS HE2 . 36114 1 573 . 1 1 58 58 LYS CB C 13 33.464 0.03 . 1 . . . . A 64 LYS CB . 36114 1 574 . 1 1 58 58 LYS CG C 13 24.933 0.06 . 1 . . . . A 64 LYS CG . 36114 1 575 . 1 1 58 58 LYS CD C 13 29.187 0.03 . 1 . . . . A 64 LYS CD . 36114 1 576 . 1 1 58 58 LYS CE C 13 42.174 0.02 . 1 . . . . A 64 LYS CE . 36114 1 577 . 1 1 58 58 LYS N N 15 123.791 0.01 . 1 . . . . A 64 LYS N . 36114 1 578 . 1 1 59 59 HIS H H 1 8.084 0.00 . 1 . . . . A 65 HIS H . 36114 1 579 . 1 1 59 59 HIS HB3 H 1 3.049 0.00 . 2 . . . . A 65 HIS HB3 . 36114 1 580 . 1 1 59 59 HIS HD2 H 1 7.194 0.00 . 1 . . . . A 65 HIS HD2 . 36114 1 581 . 1 1 59 59 HIS CD2 C 13 119.710 0.00 . 1 . . . . A 65 HIS CD2 . 36114 1 582 . 1 1 59 59 HIS N N 15 125.691 0.01 . 1 . . . . A 65 HIS N . 36114 1 stop_ save_