data_17488 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17488 _Entry.Title ; Spatial structure of dimeric ErbB3 transmembrane domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-24 _Entry.Accession_date 2011-02-24 _Entry.Last_release_date 2011-05-10 _Entry.Original_release_date 2011-05-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Spatial structure of dimeric ErbB3 transmembrane domain' _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.Entry_ID 1 Konstantin Mineev . S. . 17488 2 Alexander Arseniev . S. . 17488 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17488 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID EGFR . 17488 ErbB . 17488 'membrane protein' . 17488 NMR . 17488 'transmenbrane dimer' . 17488 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17488 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 17488 '15N chemical shifts' 47 17488 '1H chemical shifts' 302 17488 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 . . 2011-05-10 2011-02-24 original author . 17488 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L9U 'BMRB Entry Tracking System' 17488 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17488 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Spatial structure and dimer-monomer equilibrium of the ERBB3 transmembrane domain in DPC micelles' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Konstantin Mineev . S. . 17488 1 2 Nelya Khabibullina . F. . 17488 1 3 Ekaterina Lyukmanova . N. . 17488 1 4 Dmitry Dolgikh . A. . 17488 1 5 Mikhail Kirpichnikov . P. . 17488 1 6 Alexander Arseniev . S. . 17488 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17488 _Assembly.ID 1 _Assembly.Name ErbB3tm _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 $ErbB3tm A . yes native no no . . . 17488 1 2 entity_2 1 $ErbB3tm B . yes native no no . . . 17488 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ErbB3tm _Entity.Sf_category entity _Entity.Sf_framecode ErbB3tm _Entity.Entry_ID 17488 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ErbB3tm _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGRTHLTMALTVIAGLVVIF MMLGGTFLYWRGRRHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4703.692 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2L9U . "Spatial Structure Of Dimeric Erbb3 Transmembrane Domain" . . . . . 100.00 40 100.00 100.00 2.87e-17 . . . . 17488 1 2 no DBJ BAG62544 . "unnamed protein product [Homo sapiens]" . . . . . 67.50 699 100.00 100.00 1.11e-08 . . . . 17488 1 3 no GB EAW96883 . "v-erb-b2 erythroblastic leukemia viral oncogene homolog 3 (avian), isoform CRA_d [Homo sapiens]" . . . . . 67.50 650 100.00 100.00 6.60e-09 . . . . 17488 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 1 637 MET . 17488 1 2 638 GLY . 17488 1 3 639 ARG . 17488 1 4 640 THR . 17488 1 5 641 HIS . 17488 1 6 642 LEU . 17488 1 7 643 THR . 17488 1 8 644 MET . 17488 1 9 645 ALA . 17488 1 10 646 LEU . 17488 1 11 647 THR . 17488 1 12 648 VAL . 17488 1 13 649 ILE . 17488 1 14 650 ALA . 17488 1 15 651 GLY . 17488 1 16 652 LEU . 17488 1 17 653 VAL . 17488 1 18 654 VAL . 17488 1 19 655 ILE . 17488 1 20 656 PHE . 17488 1 21 657 MET . 17488 1 22 658 MET . 17488 1 23 659 LEU . 17488 1 24 660 GLY . 17488 1 25 661 GLY . 17488 1 26 662 THR . 17488 1 27 663 PHE . 17488 1 28 664 LEU . 17488 1 29 665 TYR . 17488 1 30 666 TRP . 17488 1 31 667 ARG . 17488 1 32 668 GLY . 17488 1 33 669 ARG . 17488 1 34 670 ARG . 17488 1 35 671 HIS . 17488 1 36 672 HIS . 17488 1 37 673 HIS . 17488 1 38 674 HIS . 17488 1 39 675 HIS . 17488 1 40 676 HIS . 17488 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 17488 1 . GLY 2 2 17488 1 . ARG 3 3 17488 1 . THR 4 4 17488 1 . HIS 5 5 17488 1 . LEU 6 6 17488 1 . THR 7 7 17488 1 . MET 8 8 17488 1 . ALA 9 9 17488 1 . LEU 10 10 17488 1 . THR 11 11 17488 1 . VAL 12 12 17488 1 . ILE 13 13 17488 1 . ALA 14 14 17488 1 . GLY 15 15 17488 1 . LEU 16 16 17488 1 . VAL 17 17 17488 1 . VAL 18 18 17488 1 . ILE 19 19 17488 1 . PHE 20 20 17488 1 . MET 21 21 17488 1 . MET 22 22 17488 1 . LEU 23 23 17488 1 . GLY 24 24 17488 1 . GLY 25 25 17488 1 . THR 26 26 17488 1 . PHE 27 27 17488 1 . LEU 28 28 17488 1 . TYR 29 29 17488 1 . TRP 30 30 17488 1 . ARG 31 31 17488 1 . GLY 32 32 17488 1 . ARG 33 33 17488 1 . ARG 34 34 17488 1 . HIS 35 35 17488 1 . HIS 36 36 17488 1 . HIS 37 37 17488 1 . HIS 38 38 17488 1 . HIS 39 39 17488 1 . HIS 40 40 17488 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 17488 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ErbB3tm . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17488 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 17488 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ErbB3tm . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . pET-22b . . . . . . 17488 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water _Sample.Sf_category sample _Sample.Sf_framecode water _Sample.Entry_ID 17488 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ErbB3tm '[U-100% 13C; U-100% 15N]' . . 1 $ErbB3tm . . 1 . . mM . . . . 17488 1 2 ErbB3tm 'natural abundance' . . 1 $ErbB3tm . . 1 . . mM . . . . 17488 1 3 DPC '[U-99% 2H]' . . . . . . 80 . . mM . . . . 17488 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 17488 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17488 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17488 1 stop_ save_ save_D2O _Sample.Sf_category sample _Sample.Sf_framecode D2O _Sample.Entry_ID 17488 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ErbB3tm '[U-100% 13C; U-100% 15N]' . . 1 $ErbB3tm . . 1 . . mM . . . . 17488 2 2 ErbB3tm 'natural abundance' . . 1 $ErbB3tm . . 1 . . mM . . . . 17488 2 3 DPC '[U-99% 2H]' . . . . . . 80 . . mM . . . . 17488 2 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 17488 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17488 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 17488 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 17488 1 pH 5.5 . pH 17488 1 pressure 1 . atm 17488 1 temperature 313 . K 17488 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17488 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17488 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17488 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17488 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17488 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17488 2 'data analysis' 17488 2 'peak picking' 17488 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17488 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17488 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17488 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17488 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17488 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17488 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 800 . . . 17488 1 2 spectrometer_2 Bruker Avance . 600 . . . 17488 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 17488 _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 '3D HNCO' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17488 1 2 '3D HNCA' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17488 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17488 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17488 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17488 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17488 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17488 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17488 1 9 '3D 15N,13C-filtered, 13C-edited NOESY' no . . . . . . . . . . 2 $D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17488 1 10 '3D 15N,13C-filtered, 13C-edited NOESY' no . . . . . . . . . . 1 $water isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17488 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17488 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17488 1 H 1 water protons . . . . ppm 4.65 internal direct 1.000000000 . . . . . . . . . 17488 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17488 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17488 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 HNCO' . . . 17488 1 2 '3D HNCA' . . . 17488 1 3 '3D HN(CO)CA' . . . 17488 1 4 '3D 1H-15N NOESY' . . . 17488 1 5 '3D 1H-13C NOESY' . . . 17488 1 6 '2D 1H-15N HSQC' . . . 17488 1 7 '2D 1H-13C HSQC aliphatic' . . . 17488 1 8 '2D 1H-13C HSQC aromatic' . . . 17488 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.544 0.020 . 1 . . . A 637 MET HA . 17488 1 2 . 1 1 1 1 MET HB2 H 1 2.159 0.020 . 2 . . . A 637 MET HB2 . 17488 1 3 . 1 1 1 1 MET HB3 H 1 2.099 0.020 . 2 . . . A 637 MET HB3 . 17488 1 4 . 1 1 1 1 MET HG2 H 1 2.667 0.020 . 1 . . . A 637 MET HG2 . 17488 1 5 . 1 1 1 1 MET HG3 H 1 2.667 0.020 . 1 . . . A 637 MET HG3 . 17488 1 6 . 1 1 1 1 MET HE1 H 1 2.138 0.020 . 1 . . . A 637 MET HE1 . 17488 1 7 . 1 1 1 1 MET HE2 H 1 2.138 0.020 . 1 . . . A 637 MET HE2 . 17488 1 8 . 1 1 1 1 MET HE3 H 1 2.138 0.020 . 1 . . . A 637 MET HE3 . 17488 1 9 . 1 1 1 1 MET H H 1 8.678 0.020 . 1 . . . A 637 MET H1 . 17488 1 10 . 1 1 1 1 MET C C 13 176.167 0.400 . 1 . . . A 637 MET C . 17488 1 11 . 1 1 1 1 MET CA C 13 54.597 0.400 . 1 . . . A 637 MET CA . 17488 1 12 . 1 1 1 1 MET CB C 13 33.480 0.400 . 1 . . . A 637 MET CB . 17488 1 13 . 1 1 1 1 MET CG C 13 32.215 0.400 . 1 . . . A 637 MET CG . 17488 1 14 . 1 1 1 1 MET CE C 13 17.461 0.400 . 1 . . . A 637 MET CE . 17488 1 15 . 1 1 1 1 MET N N 15 128.225 0.400 . 1 . . . A 637 MET N . 17488 1 16 . 1 1 2 2 GLY H H 1 8.689 0.020 . 1 . . . A 638 GLY H . 17488 1 17 . 1 1 2 2 GLY HA2 H 1 4.059 0.020 . 1 . . . A 638 GLY HA2 . 17488 1 18 . 1 1 2 2 GLY HA3 H 1 4.059 0.020 . 1 . . . A 638 GLY HA3 . 17488 1 19 . 1 1 2 2 GLY C C 13 174.168 0.400 . 1 . . . A 638 GLY C . 17488 1 20 . 1 1 2 2 GLY CA C 13 45.612 0.400 . 1 . . . A 638 GLY CA . 17488 1 21 . 1 1 2 2 GLY N N 15 109.336 0.400 . 1 . . . A 638 GLY N . 17488 1 22 . 1 1 3 3 ARG H H 1 8.358 0.020 . 1 . . . A 639 ARG H . 17488 1 23 . 1 1 3 3 ARG HA H 1 4.337 0.020 . 1 . . . A 639 ARG HA . 17488 1 24 . 1 1 3 3 ARG HB2 H 1 1.920 0.020 . 2 . . . A 639 ARG HB2 . 17488 1 25 . 1 1 3 3 ARG HB3 H 1 1.977 0.020 . 2 . . . A 639 ARG HB3 . 17488 1 26 . 1 1 3 3 ARG HG2 H 1 1.727 0.020 . 1 . . . A 639 ARG HG2 . 17488 1 27 . 1 1 3 3 ARG HG3 H 1 1.727 0.020 . 1 . . . A 639 ARG HG3 . 17488 1 28 . 1 1 3 3 ARG HD2 H 1 3.278 0.020 . 1 . . . A 639 ARG HD2 . 17488 1 29 . 1 1 3 3 ARG HD3 H 1 3.278 0.020 . 1 . . . A 639 ARG HD3 . 17488 1 30 . 1 1 3 3 ARG HE H 1 7.548 0.020 . 1 . . . A 639 ARG HE . 17488 1 31 . 1 1 3 3 ARG C C 13 177.110 0.400 . 1 . . . A 639 ARG C . 17488 1 32 . 1 1 3 3 ARG CA C 13 57.306 0.400 . 1 . . . A 639 ARG CA . 17488 1 33 . 1 1 3 3 ARG CB C 13 30.539 0.400 . 1 . . . A 639 ARG CB . 17488 1 34 . 1 1 3 3 ARG CG C 13 27.541 0.400 . 1 . . . A 639 ARG CG . 17488 1 35 . 1 1 3 3 ARG CD C 13 43.384 0.400 . 1 . . . A 639 ARG CD . 17488 1 36 . 1 1 3 3 ARG N N 15 120.273 0.400 . 1 . . . A 639 ARG N . 17488 1 37 . 1 1 4 4 THR H H 1 8.181 0.020 . 1 . . . A 640 THR H . 17488 1 38 . 1 1 4 4 THR HA H 1 4.353 0.020 . 1 . . . A 640 THR HA . 17488 1 39 . 1 1 4 4 THR HB H 1 4.347 0.020 . 1 . . . A 640 THR HB . 17488 1 40 . 1 1 4 4 THR HG1 H 1 4.647 0.020 . 1 . . . A 640 THR HG1 . 17488 1 41 . 1 1 4 4 THR HG21 H 1 1.272 0.020 . 1 . . . A 640 THR HG21 . 17488 1 42 . 1 1 4 4 THR HG22 H 1 1.272 0.020 . 1 . . . A 640 THR HG22 . 17488 1 43 . 1 1 4 4 THR HG23 H 1 1.272 0.020 . 1 . . . A 640 THR HG23 . 17488 1 44 . 1 1 4 4 THR C C 13 175.368 0.400 . 1 . . . A 640 THR C . 17488 1 45 . 1 1 4 4 THR CA C 13 63.049 0.400 . 1 . . . A 640 THR CA . 17488 1 46 . 1 1 4 4 THR CB C 13 69.852 0.400 . 1 . . . A 640 THR CB . 17488 1 47 . 1 1 4 4 THR CG2 C 13 21.957 0.400 . 1 . . . A 640 THR CG2 . 17488 1 48 . 1 1 4 4 THR N N 15 113.498 0.400 . 1 . . . A 640 THR N . 17488 1 49 . 1 1 5 5 HIS H H 1 8.799 0.020 . 1 . . . A 641 HIS H . 17488 1 50 . 1 1 5 5 HIS HA H 1 4.774 0.020 . 1 . . . A 641 HIS HA . 17488 1 51 . 1 1 5 5 HIS HB2 H 1 3.324 0.020 . 1 . . . A 641 HIS HB2 . 17488 1 52 . 1 1 5 5 HIS HB3 H 1 3.393 0.020 . 1 . . . A 641 HIS HB3 . 17488 1 53 . 1 1 5 5 HIS HD2 H 1 7.383 0.020 . 1 . . . A 641 HIS HD2 . 17488 1 54 . 1 1 5 5 HIS HE1 H 1 8.799 0.020 . 1 . . . A 641 HIS HE1 . 17488 1 55 . 1 1 5 5 HIS C C 13 175.596 0.400 . 1 . . . A 641 HIS C . 17488 1 56 . 1 1 5 5 HIS CA C 13 56.993 0.400 . 1 . . . A 641 HIS CA . 17488 1 57 . 1 1 5 5 HIS CB C 13 28.820 0.400 . 1 . . . A 641 HIS CB . 17488 1 58 . 1 1 5 5 HIS N N 15 119.164 0.400 . 1 . . . A 641 HIS N . 17488 1 59 . 1 1 6 6 LEU H H 1 8.410 0.020 . 1 . . . A 642 LEU H . 17488 1 60 . 1 1 6 6 LEU HA H 1 4.231 0.020 . 1 . . . A 642 LEU HA . 17488 1 61 . 1 1 6 6 LEU HB2 H 1 1.829 0.020 . 1 . . . A 642 LEU HB2 . 17488 1 62 . 1 1 6 6 LEU HB3 H 1 1.953 0.020 . 1 . . . A 642 LEU HB3 . 17488 1 63 . 1 1 6 6 LEU HG H 1 1.726 0.020 . 1 . . . A 642 LEU HG . 17488 1 64 . 1 1 6 6 LEU HD11 H 1 0.998 0.020 . 2 . . . A 642 LEU HD11 . 17488 1 65 . 1 1 6 6 LEU HD12 H 1 0.998 0.020 . 2 . . . A 642 LEU HD12 . 17488 1 66 . 1 1 6 6 LEU HD13 H 1 0.998 0.020 . 2 . . . A 642 LEU HD13 . 17488 1 67 . 1 1 6 6 LEU HD21 H 1 1.031 0.020 . 2 . . . A 642 LEU HD21 . 17488 1 68 . 1 1 6 6 LEU HD22 H 1 1.031 0.020 . 2 . . . A 642 LEU HD22 . 17488 1 69 . 1 1 6 6 LEU HD23 H 1 1.031 0.020 . 2 . . . A 642 LEU HD23 . 17488 1 70 . 1 1 6 6 LEU C C 13 177.795 0.400 . 1 . . . A 642 LEU C . 17488 1 71 . 1 1 6 6 LEU CA C 13 58.210 0.400 . 1 . . . A 642 LEU CA . 17488 1 72 . 1 1 6 6 LEU CB C 13 42.127 0.400 . 1 . . . A 642 LEU CB . 17488 1 73 . 1 1 6 6 LEU CG C 13 27.388 0.400 . 1 . . . A 642 LEU CG . 17488 1 74 . 1 1 6 6 LEU CD1 C 13 25.039 0.400 . 1 . . . A 642 LEU CD1 . 17488 1 75 . 1 1 6 6 LEU CD2 C 13 24.464 0.400 . 1 . . . A 642 LEU CD2 . 17488 1 76 . 1 1 6 6 LEU N N 15 120.615 0.400 . 1 . . . A 642 LEU N . 17488 1 77 . 1 1 7 7 THR H H 1 8.159 0.020 . 1 . . . A 643 THR H . 17488 1 78 . 1 1 7 7 THR HA H 1 3.970 0.020 . 1 . . . A 643 THR HA . 17488 1 79 . 1 1 7 7 THR HB H 1 4.394 0.020 . 1 . . . A 643 THR HB . 17488 1 80 . 1 1 7 7 THR HG1 H 1 4.636 0.020 . 1 . . . A 643 THR HG1 . 17488 1 81 . 1 1 7 7 THR HG21 H 1 1.321 0.020 . 1 . . . A 643 THR HG21 . 17488 1 82 . 1 1 7 7 THR HG22 H 1 1.321 0.020 . 1 . . . A 643 THR HG22 . 17488 1 83 . 1 1 7 7 THR HG23 H 1 1.321 0.020 . 1 . . . A 643 THR HG23 . 17488 1 84 . 1 1 7 7 THR C C 13 177.509 0.400 . 1 . . . A 643 THR C . 17488 1 85 . 1 1 7 7 THR CA C 13 66.465 0.400 . 1 . . . A 643 THR CA . 17488 1 86 . 1 1 7 7 THR CB C 13 68.477 0.400 . 1 . . . A 643 THR CB . 17488 1 87 . 1 1 7 7 THR CG2 C 13 22.440 0.400 . 1 . . . A 643 THR CG2 . 17488 1 88 . 1 1 7 7 THR N N 15 112.948 0.400 . 1 . . . A 643 THR N . 17488 1 89 . 1 1 8 8 MET H H 1 8.414 0.020 . 1 . . . A 644 MET H . 17488 1 90 . 1 1 8 8 MET HA H 1 4.247 0.020 . 1 . . . A 644 MET HA . 17488 1 91 . 1 1 8 8 MET HB2 H 1 2.331 0.020 . 2 . . . A 644 MET HB2 . 17488 1 92 . 1 1 8 8 MET HB3 H 1 2.163 0.020 . 2 . . . A 644 MET HB3 . 17488 1 93 . 1 1 8 8 MET HG2 H 1 2.750 0.020 . 2 . . . A 644 MET HG2 . 17488 1 94 . 1 1 8 8 MET HG3 H 1 2.590 0.020 . 2 . . . A 644 MET HG3 . 17488 1 95 . 1 1 8 8 MET HE1 H 1 2.138 0.020 . 1 . . . A 644 MET HE1 . 17488 1 96 . 1 1 8 8 MET HE2 H 1 2.138 0.020 . 1 . . . A 644 MET HE2 . 17488 1 97 . 1 1 8 8 MET HE3 H 1 2.138 0.020 . 1 . . . A 644 MET HE3 . 17488 1 98 . 1 1 8 8 MET C C 13 177.167 0.400 . 1 . . . A 644 MET C . 17488 1 99 . 1 1 8 8 MET CA C 13 59.095 0.400 . 1 . . . A 644 MET CA . 17488 1 100 . 1 1 8 8 MET CB C 13 32.629 0.400 . 1 . . . A 644 MET CB . 17488 1 101 . 1 1 8 8 MET CG C 13 32.707 0.400 . 1 . . . A 644 MET CG . 17488 1 102 . 1 1 8 8 MET CE C 13 17.228 0.400 . 1 . . . A 644 MET CE . 17488 1 103 . 1 1 8 8 MET N N 15 122.797 0.400 . 1 . . . A 644 MET N . 17488 1 104 . 1 1 9 9 ALA H H 1 8.326 0.020 . 1 . . . A 645 ALA H . 17488 1 105 . 1 1 9 9 ALA HA H 1 4.021 0.020 . 1 . . . A 645 ALA HA . 17488 1 106 . 1 1 9 9 ALA HB1 H 1 1.549 0.020 . 1 . . . A 645 ALA HB1 . 17488 1 107 . 1 1 9 9 ALA HB2 H 1 1.549 0.020 . 1 . . . A 645 ALA HB2 . 17488 1 108 . 1 1 9 9 ALA HB3 H 1 1.549 0.020 . 1 . . . A 645 ALA HB3 . 17488 1 109 . 1 1 9 9 ALA C C 13 178.794 0.400 . 1 . . . A 645 ALA C . 17488 1 110 . 1 1 9 9 ALA CA C 13 56.109 0.400 . 1 . . . A 645 ALA CA . 17488 1 111 . 1 1 9 9 ALA CB C 13 18.239 0.400 . 1 . . . A 645 ALA CB . 17488 1 112 . 1 1 9 9 ALA N N 15 120.664 0.400 . 1 . . . A 645 ALA N . 17488 1 113 . 1 1 10 10 LEU H H 1 8.347 0.020 . 1 . . . A 646 LEU H . 17488 1 114 . 1 1 10 10 LEU HA H 1 4.038 0.020 . 1 . . . A 646 LEU HA . 17488 1 115 . 1 1 10 10 LEU HB2 H 1 1.961 0.020 . 1 . . . A 646 LEU HB2 . 17488 1 116 . 1 1 10 10 LEU HB3 H 1 1.560 0.020 . 1 . . . A 646 LEU HB3 . 17488 1 117 . 1 1 10 10 LEU HG H 1 1.963 0.020 . 1 . . . A 646 LEU HG . 17488 1 118 . 1 1 10 10 LEU HD11 H 1 0.966 0.020 . 2 . . . A 646 LEU HD11 . 17488 1 119 . 1 1 10 10 LEU HD12 H 1 0.966 0.020 . 2 . . . A 646 LEU HD12 . 17488 1 120 . 1 1 10 10 LEU HD13 H 1 0.966 0.020 . 2 . . . A 646 LEU HD13 . 17488 1 121 . 1 1 10 10 LEU HD21 H 1 0.928 0.020 . 2 . . . A 646 LEU HD21 . 17488 1 122 . 1 1 10 10 LEU HD22 H 1 0.928 0.020 . 2 . . . A 646 LEU HD22 . 17488 1 123 . 1 1 10 10 LEU HD23 H 1 0.928 0.020 . 2 . . . A 646 LEU HD23 . 17488 1 124 . 1 1 10 10 LEU C C 13 177.909 0.400 . 1 . . . A 646 LEU C . 17488 1 125 . 1 1 10 10 LEU CA C 13 58.235 0.400 . 1 . . . A 646 LEU CA . 17488 1 126 . 1 1 10 10 LEU CB C 13 41.969 0.400 . 1 . . . A 646 LEU CB . 17488 1 127 . 1 1 10 10 LEU CG C 13 27.066 0.400 . 1 . . . A 646 LEU CG . 17488 1 128 . 1 1 10 10 LEU CD1 C 13 25.481 0.400 . 1 . . . A 646 LEU CD1 . 17488 1 129 . 1 1 10 10 LEU CD2 C 13 23.454 0.400 . 1 . . . A 646 LEU CD2 . 17488 1 130 . 1 1 10 10 LEU N N 15 115.241 0.400 . 1 . . . A 646 LEU N . 17488 1 131 . 1 1 11 11 THR H H 1 7.936 0.020 . 1 . . . A 647 THR H . 17488 1 132 . 1 1 11 11 THR HA H 1 3.818 0.020 . 1 . . . A 647 THR HA . 17488 1 133 . 1 1 11 11 THR HB H 1 4.445 0.020 . 1 . . . A 647 THR HB . 17488 1 134 . 1 1 11 11 THR HG1 H 1 4.646 0.020 . 1 . . . A 647 THR HG1 . 17488 1 135 . 1 1 11 11 THR HG21 H 1 1.245 0.020 . 1 . . . A 647 THR HG21 . 17488 1 136 . 1 1 11 11 THR HG22 H 1 1.245 0.020 . 1 . . . A 647 THR HG22 . 17488 1 137 . 1 1 11 11 THR HG23 H 1 1.245 0.020 . 1 . . . A 647 THR HG23 . 17488 1 138 . 1 1 11 11 THR C C 13 175.710 0.400 . 1 . . . A 647 THR C . 17488 1 139 . 1 1 11 11 THR CA C 13 68.175 0.400 . 1 . . . A 647 THR CA . 17488 1 140 . 1 1 11 11 THR CB C 13 68.180 0.400 . 1 . . . A 647 THR CB . 17488 1 141 . 1 1 11 11 THR CG2 C 13 21.761 0.400 . 1 . . . A 647 THR CG2 . 17488 1 142 . 1 1 11 11 THR N N 15 115.198 0.400 . 1 . . . A 647 THR N . 17488 1 143 . 1 1 12 12 VAL H H 1 7.945 0.020 . 1 . . . A 648 VAL H . 17488 1 144 . 1 1 12 12 VAL HA H 1 3.623 0.020 . 1 . . . A 648 VAL HA . 17488 1 145 . 1 1 12 12 VAL HB H 1 2.289 0.020 . 1 . . . A 648 VAL HB . 17488 1 146 . 1 1 12 12 VAL HG11 H 1 0.937 0.020 . 2 . . . A 648 VAL HG11 . 17488 1 147 . 1 1 12 12 VAL HG12 H 1 0.937 0.020 . 2 . . . A 648 VAL HG12 . 17488 1 148 . 1 1 12 12 VAL HG13 H 1 0.937 0.020 . 2 . . . A 648 VAL HG13 . 17488 1 149 . 1 1 12 12 VAL HG21 H 1 1.111 0.020 . 2 . . . A 648 VAL HG21 . 17488 1 150 . 1 1 12 12 VAL HG22 H 1 1.111 0.020 . 2 . . . A 648 VAL HG22 . 17488 1 151 . 1 1 12 12 VAL HG23 H 1 1.111 0.020 . 2 . . . A 648 VAL HG23 . 17488 1 152 . 1 1 12 12 VAL C C 13 177.224 0.400 . 1 . . . A 648 VAL C . 17488 1 153 . 1 1 12 12 VAL CA C 13 67.044 0.400 . 1 . . . A 648 VAL CA . 17488 1 154 . 1 1 12 12 VAL CB C 13 31.568 0.400 . 1 . . . A 648 VAL CB . 17488 1 155 . 1 1 12 12 VAL CG1 C 13 21.518 0.400 . 1 . . . A 648 VAL CG1 . 17488 1 156 . 1 1 12 12 VAL CG2 C 13 23.380 0.400 . 1 . . . A 648 VAL CG2 . 17488 1 157 . 1 1 12 12 VAL N N 15 120.083 0.400 . 1 . . . A 648 VAL N . 17488 1 158 . 1 1 13 13 ILE H H 1 8.192 0.020 . 1 . . . A 649 ILE H . 17488 1 159 . 1 1 13 13 ILE HA H 1 3.630 0.020 . 1 . . . A 649 ILE HA . 17488 1 160 . 1 1 13 13 ILE HB H 1 1.976 0.020 . 1 . . . A 649 ILE HB . 17488 1 161 . 1 1 13 13 ILE HG12 H 1 1.106 0.020 . 1 . . . A 649 ILE HG12 . 17488 1 162 . 1 1 13 13 ILE HG13 H 1 1.859 0.020 . 1 . . . A 649 ILE HG13 . 17488 1 163 . 1 1 13 13 ILE HG21 H 1 0.895 0.020 . 1 . . . A 649 ILE HG21 . 17488 1 164 . 1 1 13 13 ILE HG22 H 1 0.895 0.020 . 1 . . . A 649 ILE HG22 . 17488 1 165 . 1 1 13 13 ILE HG23 H 1 0.895 0.020 . 1 . . . A 649 ILE HG23 . 17488 1 166 . 1 1 13 13 ILE HD11 H 1 0.835 0.020 . 1 . . . A 649 ILE HD11 . 17488 1 167 . 1 1 13 13 ILE HD12 H 1 0.835 0.020 . 1 . . . A 649 ILE HD12 . 17488 1 168 . 1 1 13 13 ILE HD13 H 1 0.835 0.020 . 1 . . . A 649 ILE HD13 . 17488 1 169 . 1 1 13 13 ILE C C 13 176.881 0.400 . 1 . . . A 649 ILE C . 17488 1 170 . 1 1 13 13 ILE CA C 13 65.585 0.400 . 1 . . . A 649 ILE CA . 17488 1 171 . 1 1 13 13 ILE CB C 13 37.533 0.400 . 1 . . . A 649 ILE CB . 17488 1 172 . 1 1 13 13 ILE CG1 C 13 29.411 0.400 . 1 . . . A 649 ILE CG1 . 17488 1 173 . 1 1 13 13 ILE CG2 C 13 17.398 0.400 . 1 . . . A 649 ILE CG2 . 17488 1 174 . 1 1 13 13 ILE CD1 C 13 12.820 0.400 . 1 . . . A 649 ILE CD1 . 17488 1 175 . 1 1 13 13 ILE N N 15 118.236 0.400 . 1 . . . A 649 ILE N . 17488 1 176 . 1 1 14 14 ALA H H 1 8.535 0.020 . 1 . . . A 650 ALA H . 17488 1 177 . 1 1 14 14 ALA HA H 1 3.924 0.020 . 1 . . . A 650 ALA HA . 17488 1 178 . 1 1 14 14 ALA HB1 H 1 1.497 0.020 . 1 . . . A 650 ALA HB1 . 17488 1 179 . 1 1 14 14 ALA HB2 H 1 1.497 0.020 . 1 . . . A 650 ALA HB2 . 17488 1 180 . 1 1 14 14 ALA HB3 H 1 1.497 0.020 . 1 . . . A 650 ALA HB3 . 17488 1 181 . 1 1 14 14 ALA C C 13 178.966 0.400 . 1 . . . A 650 ALA C . 17488 1 182 . 1 1 14 14 ALA CA C 13 55.715 0.400 . 1 . . . A 650 ALA CA . 17488 1 183 . 1 1 14 14 ALA CB C 13 18.022 0.400 . 1 . . . A 650 ALA CB . 17488 1 184 . 1 1 14 14 ALA N N 15 120.535 0.400 . 1 . . . A 650 ALA N . 17488 1 185 . 1 1 15 15 GLY H H 1 8.401 0.020 . 1 . . . A 651 GLY H . 17488 1 186 . 1 1 15 15 GLY HA2 H 1 3.623 0.020 . 1 . . . A 651 GLY HA2 . 17488 1 187 . 1 1 15 15 GLY HA3 H 1 3.623 0.020 . 1 . . . A 651 GLY HA3 . 17488 1 188 . 1 1 15 15 GLY C C 13 174.511 0.400 . 1 . . . A 651 GLY C . 17488 1 189 . 1 1 15 15 GLY CA C 13 47.406 0.400 . 1 . . . A 651 GLY CA . 17488 1 190 . 1 1 15 15 GLY N N 15 103.763 0.400 . 1 . . . A 651 GLY N . 17488 1 191 . 1 1 16 16 LEU H H 1 8.398 0.020 . 1 . . . A 652 LEU H . 17488 1 192 . 1 1 16 16 LEU HA H 1 3.981 0.020 . 1 . . . A 652 LEU HA . 17488 1 193 . 1 1 16 16 LEU HB2 H 1 2.034 0.020 . 1 . . . A 652 LEU HB2 . 17488 1 194 . 1 1 16 16 LEU HB3 H 1 1.388 0.020 . 1 . . . A 652 LEU HB3 . 17488 1 195 . 1 1 16 16 LEU HG H 1 1.890 0.020 . 1 . . . A 652 LEU HG . 17488 1 196 . 1 1 16 16 LEU HD11 H 1 0.831 0.020 . 2 . . . A 652 LEU HD11 . 17488 1 197 . 1 1 16 16 LEU HD12 H 1 0.831 0.020 . 2 . . . A 652 LEU HD12 . 17488 1 198 . 1 1 16 16 LEU HD13 H 1 0.831 0.020 . 2 . . . A 652 LEU HD13 . 17488 1 199 . 1 1 16 16 LEU HD21 H 1 0.803 0.020 . 2 . . . A 652 LEU HD21 . 17488 1 200 . 1 1 16 16 LEU HD22 H 1 0.803 0.020 . 2 . . . A 652 LEU HD22 . 17488 1 201 . 1 1 16 16 LEU HD23 H 1 0.803 0.020 . 2 . . . A 652 LEU HD23 . 17488 1 202 . 1 1 16 16 LEU C C 13 178.309 0.400 . 1 . . . A 652 LEU C . 17488 1 203 . 1 1 16 16 LEU CA C 13 58.033 0.400 . 1 . . . A 652 LEU CA . 17488 1 204 . 1 1 16 16 LEU CB C 13 41.902 0.400 . 1 . . . A 652 LEU CB . 17488 1 205 . 1 1 16 16 LEU CG C 13 26.767 0.400 . 1 . . . A 652 LEU CG . 17488 1 206 . 1 1 16 16 LEU CD1 C 13 25.765 0.400 . 1 . . . A 652 LEU CD1 . 17488 1 207 . 1 1 16 16 LEU CD2 C 13 23.440 0.400 . 1 . . . A 652 LEU CD2 . 17488 1 208 . 1 1 16 16 LEU N N 15 120.941 0.400 . 1 . . . A 652 LEU N . 17488 1 209 . 1 1 17 17 VAL H H 1 8.370 0.020 . 1 . . . A 653 VAL H . 17488 1 210 . 1 1 17 17 VAL HA H 1 3.574 0.020 . 1 . . . A 653 VAL HA . 17488 1 211 . 1 1 17 17 VAL HB H 1 2.407 0.020 . 1 . . . A 653 VAL HB . 17488 1 212 . 1 1 17 17 VAL HG11 H 1 0.970 0.020 . 2 . . . A 653 VAL HG11 . 17488 1 213 . 1 1 17 17 VAL HG12 H 1 0.970 0.020 . 2 . . . A 653 VAL HG12 . 17488 1 214 . 1 1 17 17 VAL HG13 H 1 0.970 0.020 . 2 . . . A 653 VAL HG13 . 17488 1 215 . 1 1 17 17 VAL HG21 H 1 1.073 0.020 . 2 . . . A 653 VAL HG21 . 17488 1 216 . 1 1 17 17 VAL HG22 H 1 1.073 0.020 . 2 . . . A 653 VAL HG22 . 17488 1 217 . 1 1 17 17 VAL HG23 H 1 1.073 0.020 . 2 . . . A 653 VAL HG23 . 17488 1 218 . 1 1 17 17 VAL C C 13 177.709 0.400 . 1 . . . A 653 VAL C . 17488 1 219 . 1 1 17 17 VAL CA C 13 67.675 0.400 . 1 . . . A 653 VAL CA . 17488 1 220 . 1 1 17 17 VAL CB C 13 31.282 0.400 . 1 . . . A 653 VAL CB . 17488 1 221 . 1 1 17 17 VAL CG1 C 13 21.781 0.400 . 1 . . . A 653 VAL CG1 . 17488 1 222 . 1 1 17 17 VAL CG2 C 13 23.524 0.400 . 1 . . . A 653 VAL CG2 . 17488 1 223 . 1 1 17 17 VAL N N 15 118.673 0.400 . 1 . . . A 653 VAL N . 17488 1 224 . 1 1 18 18 VAL H H 1 8.212 0.020 . 1 . . . A 654 VAL H . 17488 1 225 . 1 1 18 18 VAL HA H 1 3.631 0.020 . 1 . . . A 654 VAL HA . 17488 1 226 . 1 1 18 18 VAL HB H 1 2.347 0.020 . 1 . . . A 654 VAL HB . 17488 1 227 . 1 1 18 18 VAL HG11 H 1 0.968 0.020 . 2 . . . A 654 VAL HG11 . 17488 1 228 . 1 1 18 18 VAL HG12 H 1 0.968 0.020 . 2 . . . A 654 VAL HG12 . 17488 1 229 . 1 1 18 18 VAL HG13 H 1 0.968 0.020 . 2 . . . A 654 VAL HG13 . 17488 1 230 . 1 1 18 18 VAL HG21 H 1 1.103 0.020 . 2 . . . A 654 VAL HG21 . 17488 1 231 . 1 1 18 18 VAL HG22 H 1 1.103 0.020 . 2 . . . A 654 VAL HG22 . 17488 1 232 . 1 1 18 18 VAL HG23 H 1 1.103 0.020 . 2 . . . A 654 VAL HG23 . 17488 1 233 . 1 1 18 18 VAL C C 13 177.766 0.400 . 1 . . . A 654 VAL C . 17488 1 234 . 1 1 18 18 VAL CA C 13 67.786 0.400 . 1 . . . A 654 VAL CA . 17488 1 235 . 1 1 18 18 VAL CB C 13 31.165 0.400 . 1 . . . A 654 VAL CB . 17488 1 236 . 1 1 18 18 VAL CG1 C 13 21.870 0.400 . 1 . . . A 654 VAL CG1 . 17488 1 237 . 1 1 18 18 VAL CG2 C 13 23.367 0.400 . 1 . . . A 654 VAL CG2 . 17488 1 238 . 1 1 18 18 VAL N N 15 118.992 0.400 . 1 . . . A 654 VAL N . 17488 1 239 . 1 1 19 19 ILE H H 1 8.340 0.020 . 1 . . . A 655 ILE H . 17488 1 240 . 1 1 19 19 ILE HA H 1 3.684 0.020 . 1 . . . A 655 ILE HA . 17488 1 241 . 1 1 19 19 ILE HB H 1 2.024 0.020 . 1 . . . A 655 ILE HB . 17488 1 242 . 1 1 19 19 ILE HG12 H 1 1.107 0.020 . 1 . . . A 655 ILE HG12 . 17488 1 243 . 1 1 19 19 ILE HG13 H 1 1.826 0.020 . 1 . . . A 655 ILE HG13 . 17488 1 244 . 1 1 19 19 ILE HG21 H 1 0.814 0.020 . 1 . . . A 655 ILE HG21 . 17488 1 245 . 1 1 19 19 ILE HG22 H 1 0.814 0.020 . 1 . . . A 655 ILE HG22 . 17488 1 246 . 1 1 19 19 ILE HG23 H 1 0.814 0.020 . 1 . . . A 655 ILE HG23 . 17488 1 247 . 1 1 19 19 ILE HD11 H 1 0.798 0.020 . 1 . . . A 655 ILE HD11 . 17488 1 248 . 1 1 19 19 ILE HD12 H 1 0.798 0.020 . 1 . . . A 655 ILE HD12 . 17488 1 249 . 1 1 19 19 ILE HD13 H 1 0.798 0.020 . 1 . . . A 655 ILE HD13 . 17488 1 250 . 1 1 19 19 ILE C C 13 177.709 0.400 . 1 . . . A 655 ILE C . 17488 1 251 . 1 1 19 19 ILE CA C 13 65.442 0.400 . 1 . . . A 655 ILE CA . 17488 1 252 . 1 1 19 19 ILE CB C 13 37.308 0.400 . 1 . . . A 655 ILE CB . 17488 1 253 . 1 1 19 19 ILE CG1 C 13 29.411 0.400 . 1 . . . A 655 ILE CG1 . 17488 1 254 . 1 1 19 19 ILE CG2 C 13 17.227 0.400 . 1 . . . A 655 ILE CG2 . 17488 1 255 . 1 1 19 19 ILE CD1 C 13 12.981 0.400 . 1 . . . A 655 ILE CD1 . 17488 1 256 . 1 1 19 19 ILE N N 15 119.628 0.400 . 1 . . . A 655 ILE N . 17488 1 257 . 1 1 20 20 PHE H H 1 8.750 0.020 . 1 . . . A 656 PHE H . 17488 1 258 . 1 1 20 20 PHE HA H 1 4.233 0.020 . 1 . . . A 656 PHE HA . 17488 1 259 . 1 1 20 20 PHE HB2 H 1 3.269 0.020 . 2 . . . A 656 PHE HB2 . 17488 1 260 . 1 1 20 20 PHE HB3 H 1 3.208 0.020 . 2 . . . A 656 PHE HB3 . 17488 1 261 . 1 1 20 20 PHE HD1 H 1 7.151 0.020 . 1 . . . A 656 PHE HD1 . 17488 1 262 . 1 1 20 20 PHE HD2 H 1 7.151 0.020 . 1 . . . A 656 PHE HD2 . 17488 1 263 . 1 1 20 20 PHE HE1 H 1 7.089 0.020 . 1 . . . A 656 PHE HE1 . 17488 1 264 . 1 1 20 20 PHE HE2 H 1 7.089 0.020 . 1 . . . A 656 PHE HE2 . 17488 1 265 . 1 1 20 20 PHE HZ H 1 7.024 0.020 . 1 . . . A 656 PHE HZ . 17488 1 266 . 1 1 20 20 PHE C C 13 177.995 0.400 . 1 . . . A 656 PHE C . 17488 1 267 . 1 1 20 20 PHE CA C 13 62.013 0.400 . 1 . . . A 656 PHE CA . 17488 1 268 . 1 1 20 20 PHE CB C 13 38.500 0.400 . 1 . . . A 656 PHE CB . 17488 1 269 . 1 1 20 20 PHE CD2 C 13 128.572 0.400 . 1 . . . A 656 PHE CD2 . 17488 1 270 . 1 1 20 20 PHE CE2 C 13 127.681 0.400 . 1 . . . A 656 PHE CE2 . 17488 1 271 . 1 1 20 20 PHE CZ C 13 125.927 0.400 . 1 . . . A 656 PHE CZ . 17488 1 272 . 1 1 20 20 PHE N N 15 119.601 0.400 . 1 . . . A 656 PHE N . 17488 1 273 . 1 1 21 21 MET H H 1 8.749 0.020 . 1 . . . A 657 MET H . 17488 1 274 . 1 1 21 21 MET HA H 1 4.087 0.020 . 1 . . . A 657 MET HA . 17488 1 275 . 1 1 21 21 MET HB2 H 1 2.435 0.020 . 1 . . . A 657 MET HB2 . 17488 1 276 . 1 1 21 21 MET HB3 H 1 2.047 0.020 . 1 . . . A 657 MET HB3 . 17488 1 277 . 1 1 21 21 MET HG2 H 1 2.537 0.020 . 1 . . . A 657 MET HG2 . 17488 1 278 . 1 1 21 21 MET HG3 H 1 2.882 0.020 . 1 . . . A 657 MET HG3 . 17488 1 279 . 1 1 21 21 MET HE1 H 1 2.011 0.020 . 1 . . . A 657 MET HE1 . 17488 1 280 . 1 1 21 21 MET HE2 H 1 2.011 0.020 . 1 . . . A 657 MET HE2 . 17488 1 281 . 1 1 21 21 MET HE3 H 1 2.011 0.020 . 1 . . . A 657 MET HE3 . 17488 1 282 . 1 1 21 21 MET C C 13 178.195 0.400 . 1 . . . A 657 MET C . 17488 1 283 . 1 1 21 21 MET CA C 13 59.572 0.400 . 1 . . . A 657 MET CA . 17488 1 284 . 1 1 21 21 MET CB C 13 33.073 0.400 . 1 . . . A 657 MET CB . 17488 1 285 . 1 1 21 21 MET CG C 13 33.142 0.400 . 1 . . . A 657 MET CG . 17488 1 286 . 1 1 21 21 MET CE C 13 17.152 0.400 . 1 . . . A 657 MET CE . 17488 1 287 . 1 1 21 21 MET N N 15 118.290 0.400 . 1 . . . A 657 MET N . 17488 1 288 . 1 1 22 22 MET H H 1 8.566 0.020 . 1 . . . A 658 MET H . 17488 1 289 . 1 1 22 22 MET HA H 1 4.170 0.020 . 1 . . . A 658 MET HA . 17488 1 290 . 1 1 22 22 MET HB2 H 1 2.329 0.020 . 1 . . . A 658 MET HB2 . 17488 1 291 . 1 1 22 22 MET HB3 H 1 2.046 0.020 . 1 . . . A 658 MET HB3 . 17488 1 292 . 1 1 22 22 MET HG2 H 1 2.429 0.020 . 1 . . . A 658 MET HG2 . 17488 1 293 . 1 1 22 22 MET HG3 H 1 2.786 0.020 . 1 . . . A 658 MET HG3 . 17488 1 294 . 1 1 22 22 MET HE1 H 1 1.964 0.020 . 1 . . . A 658 MET HE1 . 17488 1 295 . 1 1 22 22 MET HE2 H 1 1.964 0.020 . 1 . . . A 658 MET HE2 . 17488 1 296 . 1 1 22 22 MET HE3 H 1 1.964 0.020 . 1 . . . A 658 MET HE3 . 17488 1 297 . 1 1 22 22 MET C C 13 179.308 0.400 . 1 . . . A 658 MET C . 17488 1 298 . 1 1 22 22 MET CA C 13 59.110 0.400 . 1 . . . A 658 MET CA . 17488 1 299 . 1 1 22 22 MET CB C 13 33.001 0.400 . 1 . . . A 658 MET CB . 17488 1 300 . 1 1 22 22 MET CG C 13 32.755 0.400 . 1 . . . A 658 MET CG . 17488 1 301 . 1 1 22 22 MET CE C 13 17.135 0.400 . 1 . . . A 658 MET CE . 17488 1 302 . 1 1 22 22 MET N N 15 118.049 0.400 . 1 . . . A 658 MET N . 17488 1 303 . 1 1 23 23 LEU H H 1 8.810 0.020 . 1 . . . A 659 LEU H . 17488 1 304 . 1 1 23 23 LEU HA H 1 4.079 0.020 . 1 . . . A 659 LEU HA . 17488 1 305 . 1 1 23 23 LEU HB2 H 1 1.904 0.020 . 1 . . . A 659 LEU HB2 . 17488 1 306 . 1 1 23 23 LEU HB3 H 1 1.469 0.020 . 1 . . . A 659 LEU HB3 . 17488 1 307 . 1 1 23 23 LEU HG H 1 1.873 0.020 . 1 . . . A 659 LEU HG . 17488 1 308 . 1 1 23 23 LEU HD11 H 1 0.831 0.020 . 2 . . . A 659 LEU HD11 . 17488 1 309 . 1 1 23 23 LEU HD12 H 1 0.831 0.020 . 2 . . . A 659 LEU HD12 . 17488 1 310 . 1 1 23 23 LEU HD13 H 1 0.831 0.020 . 2 . . . A 659 LEU HD13 . 17488 1 311 . 1 1 23 23 LEU HD21 H 1 0.850 0.020 . 2 . . . A 659 LEU HD21 . 17488 1 312 . 1 1 23 23 LEU HD22 H 1 0.850 0.020 . 2 . . . A 659 LEU HD22 . 17488 1 313 . 1 1 23 23 LEU HD23 H 1 0.850 0.020 . 2 . . . A 659 LEU HD23 . 17488 1 314 . 1 1 23 23 LEU C C 13 178.452 0.400 . 1 . . . A 659 LEU C . 17488 1 315 . 1 1 23 23 LEU CA C 13 58.060 0.400 . 1 . . . A 659 LEU CA . 17488 1 316 . 1 1 23 23 LEU CB C 13 42.027 0.400 . 1 . . . A 659 LEU CB . 17488 1 317 . 1 1 23 23 LEU CG C 13 26.797 0.400 . 1 . . . A 659 LEU CG . 17488 1 318 . 1 1 23 23 LEU CD1 C 13 25.458 0.400 . 1 . . . A 659 LEU CD1 . 17488 1 319 . 1 1 23 23 LEU CD2 C 13 23.396 0.400 . 1 . . . A 659 LEU CD2 . 17488 1 320 . 1 1 23 23 LEU N N 15 121.690 0.400 . 1 . . . A 659 LEU N . 17488 1 321 . 1 1 24 24 GLY H H 1 8.945 0.020 . 1 . . . A 660 GLY H . 17488 1 322 . 1 1 24 24 GLY HA2 H 1 3.784 0.020 . 1 . . . A 660 GLY HA2 . 17488 1 323 . 1 1 24 24 GLY HA3 H 1 3.602 0.020 . 1 . . . A 660 GLY HA3 . 17488 1 324 . 1 1 24 24 GLY C C 13 175.368 0.400 . 1 . . . A 660 GLY C . 17488 1 325 . 1 1 24 24 GLY CA C 13 47.617 0.400 . 1 . . . A 660 GLY CA . 17488 1 326 . 1 1 24 24 GLY N N 15 106.838 0.400 . 1 . . . A 660 GLY N . 17488 1 327 . 1 1 25 25 GLY H H 1 8.938 0.020 . 1 . . . A 661 GLY H . 17488 1 328 . 1 1 25 25 GLY HA2 H 1 3.857 0.020 . 1 . . . A 661 GLY HA2 . 17488 1 329 . 1 1 25 25 GLY HA3 H 1 3.767 0.020 . 1 . . . A 661 GLY HA3 . 17488 1 330 . 1 1 25 25 GLY C C 13 174.711 0.400 . 1 . . . A 661 GLY C . 17488 1 331 . 1 1 25 25 GLY CA C 13 47.565 0.400 . 1 . . . A 661 GLY CA . 17488 1 332 . 1 1 25 25 GLY N N 15 108.547 0.400 . 1 . . . A 661 GLY N . 17488 1 333 . 1 1 26 26 THR H H 1 8.129 0.020 . 1 . . . A 662 THR H . 17488 1 334 . 1 1 26 26 THR HA H 1 3.965 0.020 . 1 . . . A 662 THR HA . 17488 1 335 . 1 1 26 26 THR HB H 1 4.312 0.020 . 1 . . . A 662 THR HB . 17488 1 336 . 1 1 26 26 THR HG1 H 1 4.642 0.020 . 1 . . . A 662 THR HG1 . 17488 1 337 . 1 1 26 26 THR HG21 H 1 1.165 0.020 . 1 . . . A 662 THR HG21 . 17488 1 338 . 1 1 26 26 THR HG22 H 1 1.165 0.020 . 1 . . . A 662 THR HG22 . 17488 1 339 . 1 1 26 26 THR HG23 H 1 1.165 0.020 . 1 . . . A 662 THR HG23 . 17488 1 340 . 1 1 26 26 THR C C 13 176.139 0.400 . 1 . . . A 662 THR C . 17488 1 341 . 1 1 26 26 THR CA C 13 68.178 0.400 . 1 . . . A 662 THR CA . 17488 1 342 . 1 1 26 26 THR CB C 13 68.073 0.400 . 1 . . . A 662 THR CB . 17488 1 343 . 1 1 26 26 THR CG2 C 13 21.744 0.400 . 1 . . . A 662 THR CG2 . 17488 1 344 . 1 1 26 26 THR N N 15 118.454 0.400 . 1 . . . A 662 THR N . 17488 1 345 . 1 1 27 27 PHE H H 1 8.421 0.020 . 1 . . . A 663 PHE H . 17488 1 346 . 1 1 27 27 PHE HA H 1 4.419 0.020 . 1 . . . A 663 PHE HA . 17488 1 347 . 1 1 27 27 PHE HB2 H 1 3.302 0.020 . 1 . . . A 663 PHE HB2 . 17488 1 348 . 1 1 27 27 PHE HB3 H 1 3.461 0.020 . 1 . . . A 663 PHE HB3 . 17488 1 349 . 1 1 27 27 PHE HD1 H 1 7.282 0.020 . 1 . . . A 663 PHE HD1 . 17488 1 350 . 1 1 27 27 PHE HD2 H 1 7.282 0.020 . 1 . . . A 663 PHE HD2 . 17488 1 351 . 1 1 27 27 PHE HE1 H 1 7.357 0.020 . 1 . . . A 663 PHE HE1 . 17488 1 352 . 1 1 27 27 PHE HE2 H 1 7.357 0.020 . 1 . . . A 663 PHE HE2 . 17488 1 353 . 1 1 27 27 PHE C C 13 176.967 0.400 . 1 . . . A 663 PHE C . 17488 1 354 . 1 1 27 27 PHE CA C 13 62.091 0.400 . 1 . . . A 663 PHE CA . 17488 1 355 . 1 1 27 27 PHE CB C 13 39.248 0.400 . 1 . . . A 663 PHE CB . 17488 1 356 . 1 1 27 27 PHE CD2 C 13 129.129 0.400 . 1 . . . A 663 PHE CD2 . 17488 1 357 . 1 1 27 27 PHE CE2 C 13 128.404 0.400 . 1 . . . A 663 PHE CE2 . 17488 1 358 . 1 1 27 27 PHE N N 15 121.373 0.400 . 1 . . . A 663 PHE N . 17488 1 359 . 1 1 28 28 LEU H H 1 8.461 0.020 . 1 . . . A 664 LEU H . 17488 1 360 . 1 1 28 28 LEU HA H 1 3.945 0.020 . 1 . . . A 664 LEU HA . 17488 1 361 . 1 1 28 28 LEU HB2 H 1 2.130 0.020 . 1 . . . A 664 LEU HB2 . 17488 1 362 . 1 1 28 28 LEU HB3 H 1 1.586 0.020 . 1 . . . A 664 LEU HB3 . 17488 1 363 . 1 1 28 28 LEU HG H 1 2.107 0.020 . 1 . . . A 664 LEU HG . 17488 1 364 . 1 1 28 28 LEU HD11 H 1 1.029 0.020 . 2 . . . A 664 LEU HD11 . 17488 1 365 . 1 1 28 28 LEU HD12 H 1 1.029 0.020 . 2 . . . A 664 LEU HD12 . 17488 1 366 . 1 1 28 28 LEU HD13 H 1 1.029 0.020 . 2 . . . A 664 LEU HD13 . 17488 1 367 . 1 1 28 28 LEU HD21 H 1 1.037 0.020 . 2 . . . A 664 LEU HD21 . 17488 1 368 . 1 1 28 28 LEU HD22 H 1 1.037 0.020 . 2 . . . A 664 LEU HD22 . 17488 1 369 . 1 1 28 28 LEU HD23 H 1 1.037 0.020 . 2 . . . A 664 LEU HD23 . 17488 1 370 . 1 1 28 28 LEU C C 13 179.394 0.400 . 1 . . . A 664 LEU C . 17488 1 371 . 1 1 28 28 LEU CA C 13 58.084 0.400 . 1 . . . A 664 LEU CA . 17488 1 372 . 1 1 28 28 LEU CB C 13 42.016 0.400 . 1 . . . A 664 LEU CB . 17488 1 373 . 1 1 28 28 LEU CG C 13 27.032 0.400 . 1 . . . A 664 LEU CG . 17488 1 374 . 1 1 28 28 LEU CD1 C 13 25.795 0.400 . 1 . . . A 664 LEU CD1 . 17488 1 375 . 1 1 28 28 LEU CD2 C 13 23.339 0.400 . 1 . . . A 664 LEU CD2 . 17488 1 376 . 1 1 28 28 LEU N N 15 118.446 0.400 . 1 . . . A 664 LEU N . 17488 1 377 . 1 1 29 29 TYR H H 1 8.578 0.020 . 1 . . . A 665 TYR H . 17488 1 378 . 1 1 29 29 TYR HA H 1 4.178 0.020 . 1 . . . A 665 TYR HA . 17488 1 379 . 1 1 29 29 TYR HB2 H 1 3.274 0.020 . 1 . . . A 665 TYR HB2 . 17488 1 380 . 1 1 29 29 TYR HB3 H 1 3.150 0.020 . 1 . . . A 665 TYR HB3 . 17488 1 381 . 1 1 29 29 TYR HD1 H 1 6.942 0.020 . 1 . . . A 665 TYR HD1 . 17488 1 382 . 1 1 29 29 TYR HD2 H 1 6.942 0.020 . 1 . . . A 665 TYR HD2 . 17488 1 383 . 1 1 29 29 TYR HE1 H 1 6.756 0.020 . 1 . . . A 665 TYR HE1 . 17488 1 384 . 1 1 29 29 TYR HE2 H 1 6.756 0.020 . 1 . . . A 665 TYR HE2 . 17488 1 385 . 1 1 29 29 TYR C C 13 177.224 0.400 . 1 . . . A 665 TYR C . 17488 1 386 . 1 1 29 29 TYR CA C 13 61.661 0.400 . 1 . . . A 665 TYR CA . 17488 1 387 . 1 1 29 29 TYR CB C 13 38.903 0.400 . 1 . . . A 665 TYR CB . 17488 1 388 . 1 1 29 29 TYR CD2 C 13 130.211 0.400 . 1 . . . A 665 TYR CD2 . 17488 1 389 . 1 1 29 29 TYR CE2 C 13 115.407 0.400 . 1 . . . A 665 TYR CE2 . 17488 1 390 . 1 1 29 29 TYR N N 15 120.874 0.400 . 1 . . . A 665 TYR N . 17488 1 391 . 1 1 30 30 TRP H H 1 8.786 0.020 . 1 . . . A 666 TRP H . 17488 1 392 . 1 1 30 30 TRP HA H 1 4.160 0.020 . 1 . . . A 666 TRP HA . 17488 1 393 . 1 1 30 30 TRP HB2 H 1 3.526 0.020 . 1 . . . A 666 TRP HB2 . 17488 1 394 . 1 1 30 30 TRP HB3 H 1 3.399 0.020 . 1 . . . A 666 TRP HB3 . 17488 1 395 . 1 1 30 30 TRP HD1 H 1 7.205 0.020 . 1 . . . A 666 TRP HD1 . 17488 1 396 . 1 1 30 30 TRP HE1 H 1 10.499 0.020 . 1 . . . A 666 TRP HE1 . 17488 1 397 . 1 1 30 30 TRP HE3 H 1 7.512 0.020 . 1 . . . A 666 TRP HE3 . 17488 1 398 . 1 1 30 30 TRP HZ2 H 1 7.518 0.020 . 1 . . . A 666 TRP HZ2 . 17488 1 399 . 1 1 30 30 TRP HZ3 H 1 7.108 0.020 . 1 . . . A 666 TRP HZ3 . 17488 1 400 . 1 1 30 30 TRP HH2 H 1 7.082 0.020 . 1 . . . A 666 TRP HH2 . 17488 1 401 . 1 1 30 30 TRP C C 13 178.252 0.400 . 1 . . . A 666 TRP C . 17488 1 402 . 1 1 30 30 TRP CA C 13 60.483 0.400 . 1 . . . A 666 TRP CA . 17488 1 403 . 1 1 30 30 TRP CB C 13 29.213 0.400 . 1 . . . A 666 TRP CB . 17488 1 404 . 1 1 30 30 TRP CD1 C 13 121.552 0.400 . 1 . . . A 666 TRP CD1 . 17488 1 405 . 1 1 30 30 TRP CE3 C 13 117.876 0.400 . 1 . . . A 666 TRP CE3 . 17488 1 406 . 1 1 30 30 TRP CZ2 C 13 111.948 0.400 . 1 . . . A 666 TRP CZ2 . 17488 1 407 . 1 1 30 30 TRP CZ3 C 13 126.028 0.400 . 1 . . . A 666 TRP CZ3 . 17488 1 408 . 1 1 30 30 TRP N N 15 120.276 0.400 . 1 . . . A 666 TRP N . 17488 1 409 . 1 1 30 30 TRP NE1 N 15 129.595 0.400 . 1 . . . A 666 TRP NE1 . 17488 1 410 . 1 1 31 31 ARG H H 1 8.555 0.020 . 1 . . . A 667 ARG H . 17488 1 411 . 1 1 31 31 ARG HA H 1 3.622 0.020 . 1 . . . A 667 ARG HA . 17488 1 412 . 1 1 31 31 ARG HB2 H 1 1.728 0.020 . 2 . . . A 667 ARG HB2 . 17488 1 413 . 1 1 31 31 ARG HB3 H 1 1.602 0.020 . 2 . . . A 667 ARG HB3 . 17488 1 414 . 1 1 31 31 ARG HG2 H 1 1.455 0.020 . 1 . . . A 667 ARG HG2 . 17488 1 415 . 1 1 31 31 ARG HG3 H 1 1.455 0.020 . 1 . . . A 667 ARG HG3 . 17488 1 416 . 1 1 31 31 ARG HD2 H 1 2.944 0.020 . 1 . . . A 667 ARG HD2 . 17488 1 417 . 1 1 31 31 ARG HD3 H 1 2.944 0.020 . 1 . . . A 667 ARG HD3 . 17488 1 418 . 1 1 31 31 ARG HE H 1 7.677 0.020 . 1 . . . A 667 ARG HE . 17488 1 419 . 1 1 31 31 ARG HH11 H 1 6.990 0.020 . 1 . . . A 667 ARG HH11 . 17488 1 420 . 1 1 31 31 ARG HH12 H 1 6.990 0.020 . 1 . . . A 667 ARG HH12 . 17488 1 421 . 1 1 31 31 ARG C C 13 178.195 0.400 . 1 . . . A 667 ARG C . 17488 1 422 . 1 1 31 31 ARG CA C 13 58.152 0.400 . 1 . . . A 667 ARG CA . 17488 1 423 . 1 1 31 31 ARG CB C 13 29.930 0.400 . 1 . . . A 667 ARG CB . 17488 1 424 . 1 1 31 31 ARG CG C 13 27.205 0.400 . 1 . . . A 667 ARG CG . 17488 1 425 . 1 1 31 31 ARG CD C 13 43.082 0.400 . 1 . . . A 667 ARG CD . 17488 1 426 . 1 1 31 31 ARG N N 15 118.113 0.400 . 1 . . . A 667 ARG N . 17488 1 427 . 1 1 31 31 ARG NE N 15 84.308 0.400 . 1 . . . A 667 ARG NE . 17488 1 428 . 1 1 31 31 ARG NH1 N 15 72.219 0.400 . 1 . . . A 667 ARG NH1 . 17488 1 429 . 1 1 32 32 GLY H H 1 8.027 0.020 . 1 . . . A 668 GLY H . 17488 1 430 . 1 1 32 32 GLY HA2 H 1 3.895 0.020 . 1 . . . A 668 GLY HA2 . 17488 1 431 . 1 1 32 32 GLY HA3 H 1 3.895 0.020 . 1 . . . A 668 GLY HA3 . 17488 1 432 . 1 1 32 32 GLY C C 13 174.997 0.400 . 1 . . . A 668 GLY C . 17488 1 433 . 1 1 32 32 GLY CA C 13 46.209 0.400 . 1 . . . A 668 GLY CA . 17488 1 434 . 1 1 32 32 GLY N N 15 106.594 0.400 . 1 . . . A 668 GLY N . 17488 1 435 . 1 1 33 33 ARG H H 1 7.842 0.020 . 1 . . . A 669 ARG H . 17488 1 436 . 1 1 33 33 ARG HA H 1 4.110 0.020 . 1 . . . A 669 ARG HA . 17488 1 437 . 1 1 33 33 ARG HB2 H 1 1.780 0.020 . 2 . . . A 669 ARG HB2 . 17488 1 438 . 1 1 33 33 ARG HB3 H 1 1.640 0.020 . 2 . . . A 669 ARG HB3 . 17488 1 439 . 1 1 33 33 ARG HG2 H 1 1.476 0.020 . 1 . . . A 669 ARG HG2 . 17488 1 440 . 1 1 33 33 ARG HG3 H 1 1.476 0.020 . 1 . . . A 669 ARG HG3 . 17488 1 441 . 1 1 33 33 ARG HD2 H 1 3.007 0.020 . 2 . . . A 669 ARG HD2 . 17488 1 442 . 1 1 33 33 ARG HD3 H 1 2.930 0.020 . 2 . . . A 669 ARG HD3 . 17488 1 443 . 1 1 33 33 ARG HE H 1 7.330 0.020 . 1 . . . A 669 ARG HE . 17488 1 444 . 1 1 33 33 ARG HH21 H 1 6.835 0.020 . 1 . . . A 669 ARG HH21 . 17488 1 445 . 1 1 33 33 ARG HH22 H 1 6.835 0.020 . 1 . . . A 669 ARG HH22 . 17488 1 446 . 1 1 33 33 ARG C C 13 177.224 0.400 . 1 . . . A 669 ARG C . 17488 1 447 . 1 1 33 33 ARG CA C 13 57.049 0.400 . 1 . . . A 669 ARG CA . 17488 1 448 . 1 1 33 33 ARG CB C 13 30.142 0.400 . 1 . . . A 669 ARG CB . 17488 1 449 . 1 1 33 33 ARG CG C 13 26.892 0.400 . 1 . . . A 669 ARG CG . 17488 1 450 . 1 1 33 33 ARG CD C 13 43.049 0.400 . 1 . . . A 669 ARG CD . 17488 1 451 . 1 1 33 33 ARG N N 15 119.984 0.400 . 1 . . . A 669 ARG N . 17488 1 452 . 1 1 33 33 ARG NE N 15 84.567 0.400 . 1 . . . A 669 ARG NE . 17488 1 453 . 1 1 33 33 ARG NH2 N 15 72.181 0.400 . 1 . . . A 669 ARG NH2 . 17488 1 454 . 1 1 34 34 ARG H H 1 7.773 0.020 . 1 . . . A 670 ARG H . 17488 1 455 . 1 1 34 34 ARG HA H 1 4.094 0.020 . 1 . . . A 670 ARG HA . 17488 1 456 . 1 1 34 34 ARG HB2 H 1 1.592 0.020 . 2 . . . A 670 ARG HB2 . 17488 1 457 . 1 1 34 34 ARG HB3 H 1 1.642 0.020 . 2 . . . A 670 ARG HB3 . 17488 1 458 . 1 1 34 34 ARG HG2 H 1 1.419 0.020 . 1 . . . A 670 ARG HG2 . 17488 1 459 . 1 1 34 34 ARG HG3 H 1 1.419 0.020 . 1 . . . A 670 ARG HG3 . 17488 1 460 . 1 1 34 34 ARG HD2 H 1 2.925 0.020 . 1 . . . A 670 ARG HD2 . 17488 1 461 . 1 1 34 34 ARG HD3 H 1 2.925 0.020 . 1 . . . A 670 ARG HD3 . 17488 1 462 . 1 1 34 34 ARG HE H 1 7.273 0.020 . 1 . . . A 670 ARG HE . 17488 1 463 . 1 1 34 34 ARG HH21 H 1 6.851 0.020 . 1 . . . A 670 ARG HH21 . 17488 1 464 . 1 1 34 34 ARG HH22 H 1 6.851 0.020 . 1 . . . A 670 ARG HH22 . 17488 1 465 . 1 1 34 34 ARG C C 13 176.539 0.400 . 1 . . . A 670 ARG C . 17488 1 466 . 1 1 34 34 ARG CA C 13 56.837 0.400 . 1 . . . A 670 ARG CA . 17488 1 467 . 1 1 34 34 ARG CB C 13 30.122 0.400 . 1 . . . A 670 ARG CB . 17488 1 468 . 1 1 34 34 ARG CG C 13 26.815 0.400 . 1 . . . A 670 ARG CG . 17488 1 469 . 1 1 34 34 ARG CD C 13 43.174 0.400 . 1 . . . A 670 ARG CD . 17488 1 470 . 1 1 34 34 ARG N N 15 118.591 0.400 . 1 . . . A 670 ARG N . 17488 1 471 . 1 1 34 34 ARG NE N 15 84.675 0.400 . 1 . . . A 670 ARG NE . 17488 1 472 . 1 1 34 34 ARG NH2 N 15 72.179 0.400 . 1 . . . A 670 ARG NH2 . 17488 1 473 . 1 1 35 35 HIS H H 1 8.035 0.020 . 1 . . . A 671 HIS H . 17488 1 474 . 1 1 35 35 HIS HA H 1 4.624 0.020 . 1 . . . A 671 HIS HA . 17488 1 475 . 1 1 35 35 HIS HB2 H 1 3.255 0.020 . 2 . . . A 671 HIS HB2 . 17488 1 476 . 1 1 35 35 HIS HB3 H 1 3.099 0.020 . 2 . . . A 671 HIS HB3 . 17488 1 477 . 1 1 35 35 HIS HD2 H 1 7.275 0.020 . 1 . . . A 671 HIS HD2 . 17488 1 478 . 1 1 35 35 HIS C C 13 174.254 0.400 . 1 . . . A 671 HIS C . 17488 1 479 . 1 1 35 35 HIS CA C 13 55.286 0.400 . 1 . . . A 671 HIS CA . 17488 1 480 . 1 1 35 35 HIS CB C 13 28.633 0.400 . 1 . . . A 671 HIS CB . 17488 1 481 . 1 1 35 35 HIS CD2 C 13 117.349 0.400 . 1 . . . A 671 HIS CD2 . 17488 1 482 . 1 1 35 35 HIS N N 15 116.788 0.400 . 1 . . . A 671 HIS N . 17488 1 483 . 1 1 36 36 HIS H H 1 8.220 0.020 . 1 . . . A 672 HIS H . 17488 1 484 . 1 1 36 36 HIS HA H 1 4.659 0.020 . 1 . . . A 672 HIS HA . 17488 1 485 . 1 1 36 36 HIS HB2 H 1 3.279 0.020 . 2 . . . A 672 HIS HB2 . 17488 1 486 . 1 1 36 36 HIS HB3 H 1 3.141 0.020 . 2 . . . A 672 HIS HB3 . 17488 1 487 . 1 1 36 36 HIS HD2 H 1 7.298 0.020 . 1 . . . A 672 HIS HD2 . 17488 1 488 . 1 1 36 36 HIS C C 13 173.969 0.400 . 1 . . . A 672 HIS C . 17488 1 489 . 1 1 36 36 HIS CA C 13 55.275 0.400 . 1 . . . A 672 HIS CA . 17488 1 490 . 1 1 36 36 HIS CB C 13 28.673 0.400 . 1 . . . A 672 HIS CB . 17488 1 491 . 1 1 36 36 HIS CD2 C 13 117.349 0.400 . 1 . . . A 672 HIS CD2 . 17488 1 492 . 1 1 36 36 HIS N N 15 118.291 0.400 . 1 . . . A 672 HIS N . 17488 1 493 . 1 1 37 37 HIS H H 1 8.487 0.020 . 1 . . . A 673 HIS H . 17488 1 494 . 1 1 37 37 HIS HA H 1 4.682 0.020 . 1 . . . A 673 HIS HA . 17488 1 495 . 1 1 37 37 HIS HB2 H 1 3.269 0.020 . 2 . . . A 673 HIS HB2 . 17488 1 496 . 1 1 37 37 HIS HB3 H 1 3.166 0.020 . 2 . . . A 673 HIS HB3 . 17488 1 497 . 1 1 37 37 HIS HD2 H 1 7.340 0.020 . 1 . . . A 673 HIS HD2 . 17488 1 498 . 1 1 37 37 HIS C C 13 173.997 0.400 . 1 . . . A 673 HIS C . 17488 1 499 . 1 1 37 37 HIS CA C 13 55.171 0.400 . 1 . . . A 673 HIS CA . 17488 1 500 . 1 1 37 37 HIS CB C 13 29.138 0.400 . 1 . . . A 673 HIS CB . 17488 1 501 . 1 1 37 37 HIS CD2 C 13 117.579 0.400 . 1 . . . A 673 HIS CD2 . 17488 1 502 . 1 1 37 37 HIS N N 15 119.232 0.400 . 1 . . . A 673 HIS N . 17488 1 503 . 1 1 38 38 HIS H H 1 8.626 0.020 . 1 . . . A 674 HIS H . 17488 1 504 . 1 1 38 38 HIS HA H 1 4.705 0.020 . 1 . . . A 674 HIS HA . 17488 1 505 . 1 1 38 38 HIS HB2 H 1 3.281 0.020 . 2 . . . A 674 HIS HB2 . 17488 1 506 . 1 1 38 38 HIS HB3 H 1 3.192 0.020 . 2 . . . A 674 HIS HB3 . 17488 1 507 . 1 1 38 38 HIS HD2 H 1 7.303 0.020 . 1 . . . A 674 HIS HD2 . 17488 1 508 . 1 1 38 38 HIS C C 13 173.769 0.400 . 1 . . . A 674 HIS C . 17488 1 509 . 1 1 38 38 HIS CA C 13 55.171 0.400 . 1 . . . A 674 HIS CA . 17488 1 510 . 1 1 38 38 HIS CB C 13 28.967 0.400 . 1 . . . A 674 HIS CB . 17488 1 511 . 1 1 38 38 HIS CD2 C 13 117.478 0.400 . 1 . . . A 674 HIS CD2 . 17488 1 512 . 1 1 38 38 HIS N N 15 120.002 0.400 . 1 . . . A 674 HIS N . 17488 1 513 . 1 1 39 39 HIS H H 1 8.548 0.020 . 1 . . . A 675 HIS H . 17488 1 514 . 1 1 39 39 HIS HA H 1 4.705 0.020 . 1 . . . A 675 HIS HA . 17488 1 515 . 1 1 39 39 HIS HB2 H 1 3.297 0.020 . 1 . . . A 675 HIS HB2 . 17488 1 516 . 1 1 39 39 HIS HB3 H 1 3.297 0.020 . 1 . . . A 675 HIS HB3 . 17488 1 517 . 1 1 39 39 HIS HD2 H 1 7.380 0.020 . 1 . . . A 675 HIS HD2 . 17488 1 518 . 1 1 39 39 HIS C C 13 173.397 0.400 . 1 . . . A 675 HIS C . 17488 1 519 . 1 1 39 39 HIS CA C 13 55.401 0.400 . 1 . . . A 675 HIS CA . 17488 1 520 . 1 1 39 39 HIS CB C 13 29.237 0.400 . 1 . . . A 675 HIS CB . 17488 1 521 . 1 1 39 39 HIS CD2 C 13 117.818 0.400 . 1 . . . A 675 HIS CD2 . 17488 1 522 . 1 1 39 39 HIS N N 15 120.269 0.400 . 1 . . . A 675 HIS N . 17488 1 523 . 1 1 40 40 HIS H H 1 8.415 0.020 . 1 . . . A 676 HIS H . 17488 1 524 . 1 1 40 40 HIS CA C 13 56.722 0.400 . 1 . . . A 676 HIS CA . 17488 1 525 . 1 1 40 40 HIS N N 15 124.968 0.400 . 1 . . . A 676 HIS N . 17488 1 stop_ save_