data_4473 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4473 _Entry.Title ; The molecular basis for Protein Kinase A anchoring revealed by solution NMR ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1998-12-08 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date 2000-05-25 _Entry.Original_release_date 2000-05-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 M. Newlon . G. . 4473 2 M. Roy . . . 4473 3 D. Morikis . . . 4473 4 Z. Hausken . E. . 4473 5 V. Coghlan . . . 4473 6 J. Scott . D. . 4473 7 P. Jennings . A. . 4473 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4473 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 305 4473 '13C chemical shifts' 156 4473 '15N chemical shifts' 41 4473 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 . . 2000-05-25 1998-12-08 original author . 4473 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4473 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99173235 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The Molecular Basis for Protein Kinase A Anchoring Revealed by Solution NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full 'Nature Structural Biology' _Citation.Journal_volume 6 _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 222 _Citation.Page_last 227 _Citation.Year 1999 _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 M. NEWLON . G. . 4473 1 2 M. ROY . . . 4473 1 3 D. MORIKIS . . . 4473 1 4 Z. HAUSKEN . E. . 4473 1 5 V. COGHLAN . . . 4473 1 6 J. SCOTT . D. . 4473 1 7 P. JENNINGS . A. . 4473 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'regulatory subunit' 4473 1 anchoring 4473 1 'four-helix bundle' 4473 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Camp_dependent_protein_kinase_type_ii_regulatory_chain _Assembly.Sf_category assembly _Assembly.Sf_framecode Camp_dependent_protein_kinase_type_ii_regulatory_chain _Assembly.Entry_ID 4473 _Assembly.ID 1 _Assembly.Name 'Camp dependent protein kinase type ii regulatory chain' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4473 1 stop_ 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 'chain A' 1 $chain_A . . . native . . 1 . . 4473 1 2 'chain B' 1 $chain_A . . . native . . 1 . . 4473 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1R2A . 'A Chain A, The Molecular Basis For Protein Kinase A Anchoring Revealed By Solution Nmr' . . . . 4473 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Camp dependent protein kinase type ii regulatory chain' system 4473 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_chain_A _Entity.Sf_category entity _Entity.Sf_framecode chain_A _Entity.Entry_ID 4473 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Camp dependent protein kinase type ii regulatory chain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HMGHIQIPPGLTELLQGYTV EVLRQQPPDLVDFAVEYFTR LREARR ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1L6E . "Solution Structure Of The Docking And Dimerization Domain Of Protein Kinase A Ii-Alpha (Riialpha DD). ALTERNATIVELY Called The " . . . . . 100.00 46 100.00 100.00 9.30e-24 . . . . 4473 1 2 no PDB 1R2A . "The Molecular Basis For Protein Kinase A Anchoring Revealed By Solution Nmr" . . . . . 100.00 46 100.00 100.00 9.30e-24 . . . . 4473 1 3 no PDB 2DRN . "Docking And Dimerization Domain (DD) OF THE TYPE II-Alpha Regulatory Subunity Of Protein Kinase A (Pka) In Complex With A Pepti" . . . . . 100.00 46 100.00 100.00 9.30e-24 . . . . 4473 1 4 no PDB 2H9R . "Docking And Dimerization Domain (DD) OF THE REGULATORY Subunit Of The Type Ii-Alpha Camp-Dependent Protein Kinase A Associated " . . . . . 100.00 46 100.00 100.00 9.30e-24 . . . . 4473 1 5 no PDB 2HWN . "Crystal Structure Of Rii Alpha DimerizationDOCKING DOMAIN OF PKA Bound To The D-Akap2 Peptide" . . . . . 97.83 45 97.78 97.78 4.49e-22 . . . . 4473 1 6 no PDB 2IZX . "Molecular Basis Of Akap Specificity For Pka Regulatory Subunits" . . . . . 89.13 41 97.56 100.00 1.70e-18 . . . . 4473 1 7 no PDB 2IZY . "Molecular Basis Of Akap Specificity For Pka Regulatory Subunits" . . . . . 97.83 54 100.00 100.00 9.54e-23 . . . . 4473 1 8 no PDB 3TMH . "Crystal Structure Of Dual-Specific A-Kinase Anchoring Protein 2 In Complex With Camp-Dependent Protein Kinase A Type Ii Alpha A" . . . . . 100.00 48 100.00 100.00 8.31e-24 . . . . 4473 1 9 no GB AAM97689 . "cAMP-dependent protein kinase type II-alpha regulatory chain [Rattus norvegicus]" . . . . . 97.83 401 97.78 97.78 4.06e-21 . . . . 4473 1 10 no GB ABK42343 . "PKA RIIalpha [synthetic construct]" . . . . . 97.83 402 97.78 97.78 2.59e-21 . . . . 4473 1 11 no GB EDL77146 . "protein kinase, cAMP-dependent, regulatory, type 2, alpha, isoform CRA_a [Rattus norvegicus]" . . . . . 97.83 401 97.78 97.78 2.99e-21 . . . . 4473 1 12 no GB EDL77147 . "protein kinase, cAMP-dependent, regulatory, type 2, alpha, isoform CRA_b [Rattus norvegicus]" . . . . . 97.83 389 97.78 97.78 2.15e-21 . . . . 4473 1 13 no GB EDL77148 . "protein kinase, cAMP-dependent, regulatory, type 2, alpha, isoform CRA_a [Rattus norvegicus]" . . . . . 97.83 401 97.78 97.78 2.99e-21 . . . . 4473 1 14 no REF NP_062137 . "cAMP-dependent protein kinase type II-alpha regulatory subunit [Rattus norvegicus]" . . . . . 97.83 401 97.78 97.78 4.06e-21 . . . . 4473 1 15 no REF XP_005075011 . "PREDICTED: cAMP-dependent protein kinase type II-alpha regulatory subunit [Mesocricetus auratus]" . . . . . 95.65 402 97.73 97.73 2.45e-20 . . . . 4473 1 16 no REF XP_005347993 . "PREDICTED: cAMP-dependent protein kinase type II-alpha regulatory subunit [Microtus ochrogaster]" . . . . . 95.65 402 97.73 97.73 1.08e-20 . . . . 4473 1 17 no REF XP_006243774 . "PREDICTED: cAMP-dependent protein kinase type II-alpha regulatory subunit isoform X1 [Rattus norvegicus]" . . . . . 97.83 417 97.78 97.78 3.38e-21 . . . . 4473 1 18 no REF XP_006978360 . "PREDICTED: cAMP-dependent protein kinase type II-alpha regulatory subunit isoform X1 [Peromyscus maniculatus bairdii]" . . . . . 95.65 402 97.73 97.73 2.68e-20 . . . . 4473 1 19 no SP P12368 . "RecName: Full=cAMP-dependent protein kinase type II-alpha regulatory subunit" . . . . . 97.83 401 97.78 97.78 4.06e-21 . . . . 4473 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Camp dependent protein kinase type ii regulatory chain' common 4473 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 -1 HIS . 4473 1 2 0 MET . 4473 1 3 1 GLY . 4473 1 4 2 HIS . 4473 1 5 3 ILE . 4473 1 6 4 GLN . 4473 1 7 5 ILE . 4473 1 8 6 PRO . 4473 1 9 7 PRO . 4473 1 10 8 GLY . 4473 1 11 9 LEU . 4473 1 12 10 THR . 4473 1 13 11 GLU . 4473 1 14 12 LEU . 4473 1 15 13 LEU . 4473 1 16 14 GLN . 4473 1 17 15 GLY . 4473 1 18 16 TYR . 4473 1 19 17 THR . 4473 1 20 18 VAL . 4473 1 21 19 GLU . 4473 1 22 20 VAL . 4473 1 23 21 LEU . 4473 1 24 22 ARG . 4473 1 25 23 GLN . 4473 1 26 24 GLN . 4473 1 27 25 PRO . 4473 1 28 26 PRO . 4473 1 29 27 ASP . 4473 1 30 28 LEU . 4473 1 31 29 VAL . 4473 1 32 30 ASP . 4473 1 33 31 PHE . 4473 1 34 32 ALA . 4473 1 35 33 VAL . 4473 1 36 34 GLU . 4473 1 37 35 TYR . 4473 1 38 36 PHE . 4473 1 39 37 THR . 4473 1 40 38 ARG . 4473 1 41 39 LEU . 4473 1 42 40 ARG . 4473 1 43 41 GLU . 4473 1 44 42 ALA . 4473 1 45 43 ARG . 4473 1 46 44 ARG . 4473 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 . HIS 1 1 4473 1 . MET 2 2 4473 1 . GLY 3 3 4473 1 . HIS 4 4 4473 1 . ILE 5 5 4473 1 . GLN 6 6 4473 1 . ILE 7 7 4473 1 . PRO 8 8 4473 1 . PRO 9 9 4473 1 . GLY 10 10 4473 1 . LEU 11 11 4473 1 . THR 12 12 4473 1 . GLU 13 13 4473 1 . LEU 14 14 4473 1 . LEU 15 15 4473 1 . GLN 16 16 4473 1 . GLY 17 17 4473 1 . TYR 18 18 4473 1 . THR 19 19 4473 1 . VAL 20 20 4473 1 . GLU 21 21 4473 1 . VAL 22 22 4473 1 . LEU 23 23 4473 1 . ARG 24 24 4473 1 . GLN 25 25 4473 1 . GLN 26 26 4473 1 . PRO 27 27 4473 1 . PRO 28 28 4473 1 . ASP 29 29 4473 1 . LEU 30 30 4473 1 . VAL 31 31 4473 1 . ASP 32 32 4473 1 . PHE 33 33 4473 1 . ALA 34 34 4473 1 . VAL 35 35 4473 1 . GLU 36 36 4473 1 . TYR 37 37 4473 1 . PHE 38 38 4473 1 . THR 39 39 4473 1 . ARG 40 40 4473 1 . LEU 41 41 4473 1 . ARG 42 42 4473 1 . GLU 43 43 4473 1 . ALA 44 44 4473 1 . ARG 45 45 4473 1 . ARG 46 46 4473 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 4473 _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 $chain_A . 10090 . . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . pET-16b . RIIa(1-44) . . . . 4473 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 4473 _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 $chain_A . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4473 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4473 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Camp dependent protein kinase type ii regulatory chain' . . . 1 $chain_A . . . . . . . . . . 4473 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4473 _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 pH 4.0 . n/a 4473 1 temperature 298 . K 4473 1 'ionic strength' 0.012 . M 4473 1 pressure 1 . atm 4473 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4473 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4473 _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 NMR_spectrometer Bruker DMX . 500 . . . 4473 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 4473 _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 NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4473 1 2 '3D TOCSY-HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4473 1 3 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4473 1 4 HNCA,HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4473 1 5 '13C-filtered NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4473 1 6 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4473 1 7 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4473 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4473 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4473 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D TOCSY-HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4473 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4473 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA,HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4473 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '13C-filtered NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4473 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4473 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4473 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4473 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_1 . 4473 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 HIS CA C 13 55.09 . . 1 . . . . . . . . 4473 1 2 . 1 1 1 1 HIS HA H 1 4.25 . . 1 . . . . . . . . 4473 1 3 . 1 1 1 1 HIS CB C 13 29.51 . . 1 . . . . . . . . 4473 1 4 . 1 1 1 1 HIS HB2 H 1 3.3 . . 2 . . . . . . . . 4473 1 5 . 1 1 2 2 MET N N 15 123.70 . . 1 . . . . . . . . 4473 1 6 . 1 1 2 2 MET H H 1 8.85 . . 1 . . . . . . . . 4473 1 7 . 1 1 2 2 MET CA C 13 55.61 . . 1 . . . . . . . . 4473 1 8 . 1 1 2 2 MET HA H 1 4.45 . . 1 . . . . . . . . 4473 1 9 . 1 1 2 2 MET CB C 13 33.42 . . 1 . . . . . . . . 4473 1 10 . 1 1 2 2 MET HB2 H 1 2.02 . . 1 . . . . . . . . 4473 1 11 . 1 1 2 2 MET HB3 H 1 1.96 . . 1 . . . . . . . . 4473 1 12 . 1 1 3 3 GLY N N 15 110.79 . . 1 . . . . . . . . 4473 1 13 . 1 1 3 3 GLY H H 1 8.57 . . 1 . . . . . . . . 4473 1 14 . 1 1 3 3 GLY CA C 13 45.17 . . 1 . . . . . . . . 4473 1 15 . 1 1 3 3 GLY HA2 H 1 3.88 . . 1 . . . . . . . . 4473 1 16 . 1 1 3 3 GLY HA3 H 1 3.94 . . 1 . . . . . . . . 4473 1 17 . 1 1 4 4 HIS N N 15 118.00 . . 1 . . . . . . . . 4473 1 18 . 1 1 4 4 HIS H H 1 8.42 . . 1 . . . . . . . . 4473 1 19 . 1 1 4 4 HIS CA C 13 55.35 . . 1 . . . . . . . . 4473 1 20 . 1 1 4 4 HIS HA H 1 4.72 . . 1 . . . . . . . . 4473 1 21 . 1 1 4 4 HIS CB C 13 29.51 . . 1 . . . . . . . . 4473 1 22 . 1 1 4 4 HIS HB2 H 1 3.19 . . 1 . . . . . . . . 4473 1 23 . 1 1 4 4 HIS HB3 H 1 3.14 . . 1 . . . . . . . . 4473 1 24 . 1 1 5 5 ILE N N 15 122.84 . . 1 . . . . . . . . 4473 1 25 . 1 1 5 5 ILE H H 1 8.24 . . 1 . . . . . . . . 4473 1 26 . 1 1 5 5 ILE CA C 13 61.36 . . 1 . . . . . . . . 4473 1 27 . 1 1 5 5 ILE HA H 1 4.11 . . 1 . . . . . . . . 4473 1 28 . 1 1 5 5 ILE CB C 13 38.91 . . 1 . . . . . . . . 4473 1 29 . 1 1 5 5 ILE HB H 1 1.74 . . 1 . . . . . . . . 4473 1 30 . 1 1 5 5 ILE HG12 H 1 1.39 . . 2 . . . . . . . . 4473 1 31 . 1 1 5 5 ILE HG13 H 1 1.08 . . 2 . . . . . . . . 4473 1 32 . 1 1 5 5 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4473 1 33 . 1 1 5 5 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4473 1 34 . 1 1 5 5 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4473 1 35 . 1 1 5 5 ILE HD11 H 1 0.78 . . 1 . . . . . . . . 4473 1 36 . 1 1 5 5 ILE HD12 H 1 0.78 . . 1 . . . . . . . . 4473 1 37 . 1 1 5 5 ILE HD13 H 1 0.78 . . 1 . . . . . . . . 4473 1 38 . 1 1 5 5 ILE CG1 C 13 26.97 . . 1 . . . . . . . . 4473 1 39 . 1 1 5 5 ILE CG2 C 13 17.43 . . 1 . . . . . . . . 4473 1 40 . 1 1 5 5 ILE CD1 C 13 13.06 . . 1 . . . . . . . . 4473 1 41 . 1 1 6 6 GLN N N 15 125.31 . . 1 . . . . . . . . 4473 1 42 . 1 1 6 6 GLN H H 1 8.39 . . 1 . . . . . . . . 4473 1 43 . 1 1 6 6 GLN CA C 13 55.09 . . 1 . . . . . . . . 4473 1 44 . 1 1 6 6 GLN HA H 1 4.31 . . 1 . . . . . . . . 4473 1 45 . 1 1 6 6 GLN CB C 13 28.34 . . 1 . . . . . . . . 4473 1 46 . 1 1 6 6 GLN HB2 H 1 1.90 . . 1 . . . . . . . . 4473 1 47 . 1 1 6 6 GLN HB3 H 1 1.96 . . 1 . . . . . . . . 4473 1 48 . 1 1 6 6 GLN HG2 H 1 2.22 . . 2 . . . . . . . . 4473 1 49 . 1 1 6 6 GLN HE21 H 1 7.48 . . 2 . . . . . . . . 4473 1 50 . 1 1 6 6 GLN HE22 H 1 6.86 . . 2 . . . . . . . . 4473 1 51 . 1 1 6 6 GLN CG C 13 33.38 . . 1 . . . . . . . . 4473 1 52 . 1 1 7 7 ILE N N 15 124.13 . . 1 . . . . . . . . 4473 1 53 . 1 1 7 7 ILE H H 1 8.31 . . 1 . . . . . . . . 4473 1 54 . 1 1 7 7 ILE CA C 13 58.22 . . 1 . . . . . . . . 4473 1 55 . 1 1 7 7 ILE HA H 1 4.27 . . 1 . . . . . . . . 4473 1 56 . 1 1 7 7 ILE CB C 13 38.38 . . 1 . . . . . . . . 4473 1 57 . 1 1 7 7 ILE HB H 1 1.89 . . 1 . . . . . . . . 4473 1 58 . 1 1 7 7 ILE HG12 H 1 1.54 . . 2 . . . . . . . . 4473 1 59 . 1 1 7 7 ILE HG13 H 1 1.16 . . 2 . . . . . . . . 4473 1 60 . 1 1 7 7 ILE HG21 H 1 0.95 . . 1 . . . . . . . . 4473 1 61 . 1 1 7 7 ILE HG22 H 1 0.95 . . 1 . . . . . . . . 4473 1 62 . 1 1 7 7 ILE HG23 H 1 0.95 . . 1 . . . . . . . . 4473 1 63 . 1 1 7 7 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 4473 1 64 . 1 1 7 7 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 4473 1 65 . 1 1 7 7 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 4473 1 66 . 1 1 7 7 ILE CG1 C 13 27.42 . . 1 . . . . . . . . 4473 1 67 . 1 1 7 7 ILE CG2 C 13 17.77 . . 1 . . . . . . . . 4473 1 68 . 1 1 7 7 ILE CD1 C 13 12.28 . . 1 . . . . . . . . 4473 1 69 . 1 1 8 8 PRO CA C 13 61.10 . . 1 . . . . . . . . 4473 1 70 . 1 1 8 8 PRO HA H 1 4.71 . . 1 . . . . . . . . 4473 1 71 . 1 1 8 8 PRO CB C 13 31.36 . . 1 . . . . . . . . 4473 1 72 . 1 1 8 8 PRO HB2 H 1 2.40 . . 1 . . . . . . . . 4473 1 73 . 1 1 8 8 PRO HB3 H 1 1.85 . . 1 . . . . . . . . 4473 1 74 . 1 1 8 8 PRO HG2 H 1 1.91 . . 2 . . . . . . . . 4473 1 75 . 1 1 8 8 PRO HG3 H 1 2.03 . . 2 . . . . . . . . 4473 1 76 . 1 1 8 8 PRO HD2 H 1 3.96 . . 2 . . . . . . . . 4473 1 77 . 1 1 8 8 PRO HD3 H 1 3.45 . . 2 . . . . . . . . 4473 1 78 . 1 1 8 8 PRO CG C 13 27.81 . . 1 . . . . . . . . 4473 1 79 . 1 1 8 8 PRO CD C 13 50.64 . . 1 . . . . . . . . 4473 1 80 . 1 1 9 9 PRO CA C 13 64.27 . . 1 . . . . . . . . 4473 1 81 . 1 1 9 9 PRO HA H 1 4.39 . . 1 . . . . . . . . 4473 1 82 . 1 1 9 9 PRO CB C 13 30.88 . . 1 . . . . . . . . 4473 1 83 . 1 1 9 9 PRO HB2 H 1 2.33 . . 1 . . . . . . . . 4473 1 84 . 1 1 9 9 PRO HB3 H 1 1.99 . . 1 . . . . . . . . 4473 1 85 . 1 1 9 9 PRO HG2 H 1 2.06 . . 2 . . . . . . . . 4473 1 86 . 1 1 9 9 PRO HD2 H 1 3.91 . . 2 . . . . . . . . 4473 1 87 . 1 1 9 9 PRO HD3 H 1 3.73 . . 2 . . . . . . . . 4473 1 88 . 1 1 9 9 PRO CG C 13 27.06 . . 1 . . . . . . . . 4473 1 89 . 1 1 9 9 PRO CD C 13 51.10 . . 1 . . . . . . . . 4473 1 90 . 1 1 10 10 GLY N N 15 108.68 . . 1 . . . . . . . . 4473 1 91 . 1 1 10 10 GLY H H 1 8.72 . . 1 . . . . . . . . 4473 1 92 . 1 1 10 10 GLY CA C 13 45.43 . . 1 . . . . . . . . 4473 1 93 . 1 1 10 10 GLY HA2 H 1 3.98 . . 1 . . . . . . . . 4473 1 94 . 1 1 10 10 GLY HA3 H 1 4.09 . . 1 . . . . . . . . 4473 1 95 . 1 1 11 11 LEU N N 15 122.05 . . 1 . . . . . . . . 4473 1 96 . 1 1 11 11 LEU H H 1 7.61 . . 1 . . . . . . . . 4473 1 97 . 1 1 11 11 LEU CA C 13 59.17 . . 1 . . . . . . . . 4473 1 98 . 1 1 11 11 LEU HA H 1 4.13 . . 1 . . . . . . . . 4473 1 99 . 1 1 11 11 LEU CB C 13 42.30 . . 1 . . . . . . . . 4473 1 100 . 1 1 11 11 LEU HB2 H 1 2.02 . . 1 . . . . . . . . 4473 1 101 . 1 1 11 11 LEU HB3 H 1 1.48 . . 1 . . . . . . . . 4473 1 102 . 1 1 11 11 LEU HG H 1 1.76 . . 1 . . . . . . . . 4473 1 103 . 1 1 11 11 LEU HD11 H 1 1.15 . . 2 . . . . . . . . 4473 1 104 . 1 1 11 11 LEU HD12 H 1 1.15 . . 2 . . . . . . . . 4473 1 105 . 1 1 11 11 LEU HD13 H 1 1.15 . . 2 . . . . . . . . 4473 1 106 . 1 1 11 11 LEU HD21 H 1 0.98 . . 2 . . . . . . . . 4473 1 107 . 1 1 11 11 LEU HD22 H 1 0.98 . . 2 . . . . . . . . 4473 1 108 . 1 1 11 11 LEU HD23 H 1 0.98 . . 2 . . . . . . . . 4473 1 109 . 1 1 11 11 LEU CG C 13 21.42 . . 1 . . . . . . . . 4473 1 110 . 1 1 11 11 LEU CD1 C 13 25.20 . . 2 . . . . . . . . 4473 1 111 . 1 1 12 12 THR N N 15 114.52 . . 1 . . . . . . . . 4473 1 112 . 1 1 12 12 THR H H 1 8.40 . . 1 . . . . . . . . 4473 1 113 . 1 1 12 12 THR CA C 13 67.36 . . 1 . . . . . . . . 4473 1 114 . 1 1 12 12 THR HA H 1 3.84 . . 1 . . . . . . . . 4473 1 115 . 1 1 12 12 THR CB C 13 68.40 . . 1 . . . . . . . . 4473 1 116 . 1 1 12 12 THR HB H 1 4.15 . . 1 . . . . . . . . 4473 1 117 . 1 1 12 12 THR HG21 H 1 1.25 . . 1 . . . . . . . . 4473 1 118 . 1 1 12 12 THR HG22 H 1 1.25 . . 1 . . . . . . . . 4473 1 119 . 1 1 12 12 THR HG23 H 1 1.25 . . 1 . . . . . . . . 4473 1 120 . 1 1 12 12 THR CG2 C 13 21.70 . . 1 . . . . . . . . 4473 1 121 . 1 1 13 13 GLU N N 15 121.33 . . 1 . . . . . . . . 4473 1 122 . 1 1 13 13 GLU H H 1 8.67 . . 1 . . . . . . . . 4473 1 123 . 1 1 13 13 GLU CA C 13 60.31 . . 1 . . . . . . . . 4473 1 124 . 1 1 13 13 GLU HA H 1 4.12 . . 1 . . . . . . . . 4473 1 125 . 1 1 13 13 GLU CB C 13 27.60 . . 1 . . . . . . . . 4473 1 126 . 1 1 13 13 GLU HB2 H 1 2.11 . . 1 . . . . . . . . 4473 1 127 . 1 1 13 13 GLU HB3 H 1 1.98 . . 1 . . . . . . . . 4473 1 128 . 1 1 14 14 LEU N N 15 121.62 . . 1 . . . . . . . . 4473 1 129 . 1 1 14 14 LEU H H 1 7.93 . . 1 . . . . . . . . 4473 1 130 . 1 1 14 14 LEU CA C 13 58.27 . . 1 . . . . . . . . 4473 1 131 . 1 1 14 14 LEU HA H 1 4.33 . . 1 . . . . . . . . 4473 1 132 . 1 1 14 14 LEU CB C 13 42.82 . . 1 . . . . . . . . 4473 1 133 . 1 1 14 14 LEU HB2 H 1 2.06 . . 2 . . . . . . . . 4473 1 134 . 1 1 14 14 LEU HG H 1 1.89 . . 1 . . . . . . . . 4473 1 135 . 1 1 14 14 LEU HD11 H 1 1.13 . . 2 . . . . . . . . 4473 1 136 . 1 1 14 14 LEU HD12 H 1 1.13 . . 2 . . . . . . . . 4473 1 137 . 1 1 14 14 LEU HD13 H 1 1.13 . . 2 . . . . . . . . 4473 1 138 . 1 1 14 14 LEU HD21 H 1 1.0 . . 2 . . . . . . . . 4473 1 139 . 1 1 14 14 LEU HD22 H 1 1.0 . . 2 . . . . . . . . 4473 1 140 . 1 1 14 14 LEU HD23 H 1 1.0 . . 2 . . . . . . . . 4473 1 141 . 1 1 14 14 LEU CG C 13 26.64 . . 1 . . . . . . . . 4473 1 142 . 1 1 14 14 LEU CD1 C 13 25.77 . . 2 . . . . . . . . 4473 1 143 . 1 1 14 14 LEU CD2 C 13 26.33 . . 2 . . . . . . . . 4473 1 144 . 1 1 15 15 LEU N N 15 116.97 . . 1 . . . . . . . . 4473 1 145 . 1 1 15 15 LEU H H 1 8.36 . . 1 . . . . . . . . 4473 1 146 . 1 1 15 15 LEU CA C 13 58.13 . . 1 . . . . . . . . 4473 1 147 . 1 1 15 15 LEU HA H 1 4.27 . . 1 . . . . . . . . 4473 1 148 . 1 1 15 15 LEU CB C 13 40.99 . . 1 . . . . . . . . 4473 1 149 . 1 1 15 15 LEU HB2 H 1 2.19 . . 1 . . . . . . . . 4473 1 150 . 1 1 15 15 LEU HB3 H 1 1.66 . . 1 . . . . . . . . 4473 1 151 . 1 1 15 15 LEU HG H 1 2.20 . . 1 . . . . . . . . 4473 1 152 . 1 1 15 15 LEU HD11 H 1 1.08 . . 2 . . . . . . . . 4473 1 153 . 1 1 15 15 LEU HD12 H 1 1.08 . . 2 . . . . . . . . 4473 1 154 . 1 1 15 15 LEU HD13 H 1 1.08 . . 2 . . . . . . . . 4473 1 155 . 1 1 15 15 LEU HD21 H 1 1.01 . . 2 . . . . . . . . 4473 1 156 . 1 1 15 15 LEU HD22 H 1 1.01 . . 2 . . . . . . . . 4473 1 157 . 1 1 15 15 LEU HD23 H 1 1.01 . . 2 . . . . . . . . 4473 1 158 . 1 1 15 15 LEU CG C 13 26.38 . . 1 . . . . . . . . 4473 1 159 . 1 1 15 15 LEU CD1 C 13 25.77 . . 2 . . . . . . . . 4473 1 160 . 1 1 15 15 LEU CD2 C 13 21.89 . . 2 . . . . . . . . 4473 1 161 . 1 1 16 16 GLN N N 15 122.27 . . 1 . . . . . . . . 4473 1 162 . 1 1 16 16 GLN H H 1 8.71 . . 1 . . . . . . . . 4473 1 163 . 1 1 16 16 GLN CA C 13 59.51 . . 1 . . . . . . . . 4473 1 164 . 1 1 16 16 GLN HA H 1 4.14 . . 1 . . . . . . . . 4473 1 165 . 1 1 16 16 GLN CB C 13 27.14 . . 1 . . . . . . . . 4473 1 166 . 1 1 16 16 GLN HB2 H 1 2.25 . . 1 . . . . . . . . 4473 1 167 . 1 1 16 16 GLN HB3 H 1 2.13 . . 1 . . . . . . . . 4473 1 168 . 1 1 16 16 GLN HG2 H 1 2.45 . . 2 . . . . . . . . 4473 1 169 . 1 1 16 16 GLN HE21 H 1 7.38 . . 2 . . . . . . . . 4473 1 170 . 1 1 16 16 GLN HE22 H 1 6.76 . . 1 . . . . . . . . 4473 1 171 . 1 1 16 16 GLN CG C 13 33.54 . . 1 . . . . . . . . 4473 1 172 . 1 1 17 17 GLY N N 15 105.84 . . 1 . . . . . . . . 4473 1 173 . 1 1 17 17 GLY H H 1 8.02 . . 1 . . . . . . . . 4473 1 174 . 1 1 17 17 GLY CA C 13 47.52 . . 1 . . . . . . . . 4473 1 175 . 1 1 17 17 GLY HA2 H 1 3.84 . . 1 . . . . . . . . 4473 1 176 . 1 1 17 17 GLY HA3 H 1 4.11 . . 1 . . . . . . . . 4473 1 177 . 1 1 18 18 TYR N N 15 120.11 . . 1 . . . . . . . . 4473 1 178 . 1 1 18 18 TYR H H 1 7.14 . . 1 . . . . . . . . 4473 1 179 . 1 1 18 18 TYR CA C 13 60.57 . . 1 . . . . . . . . 4473 1 180 . 1 1 18 18 TYR HA H 1 3.02 . . 1 . . . . . . . . 4473 1 181 . 1 1 18 18 TYR CB C 13 38.38 . . 1 . . . . . . . . 4473 1 182 . 1 1 18 18 TYR HB2 H 1 2.82 . . 1 . . . . . . . . 4473 1 183 . 1 1 18 18 TYR HB3 H 1 2.68 . . 1 . . . . . . . . 4473 1 184 . 1 1 18 18 TYR HD1 H 1 6.41 . . 3 . . . . . . . . 4473 1 185 . 1 1 18 18 TYR CD1 C 13 132.50 . . 3 . . . . . . . . 4473 1 186 . 1 1 18 18 TYR CE1 C 13 118.0 . . 3 . . . . . . . . 4473 1 187 . 1 1 18 18 TYR HE1 H 1 6.30 . . 3 . . . . . . . . 4473 1 188 . 1 1 19 19 THR N N 15 115.67 . . 1 . . . . . . . . 4473 1 189 . 1 1 19 19 THR H H 1 8.07 . . 1 . . . . . . . . 4473 1 190 . 1 1 19 19 THR CA C 13 68.41 . . 1 . . . . . . . . 4473 1 191 . 1 1 19 19 THR HA H 1 3.30 . . 1 . . . . . . . . 4473 1 192 . 1 1 19 19 THR CB C 13 68.67 . . 1 . . . . . . . . 4473 1 193 . 1 1 19 19 THR HB H 1 4.36 . . 1 . . . . . . . . 4473 1 194 . 1 1 19 19 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4473 1 195 . 1 1 19 19 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4473 1 196 . 1 1 19 19 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4473 1 197 . 1 1 19 19 THR CG2 C 13 20.89 . . 1 . . . . . . . . 4473 1 198 . 1 1 20 20 VAL N N 15 118.97 . . 1 . . . . . . . . 4473 1 199 . 1 1 20 20 VAL H H 1 8.35 . . 1 . . . . . . . . 4473 1 200 . 1 1 20 20 VAL CA C 13 66.58 . . 1 . . . . . . . . 4473 1 201 . 1 1 20 20 VAL HA H 1 3.48 . . 1 . . . . . . . . 4473 1 202 . 1 1 20 20 VAL CB C 13 31.86 . . 1 . . . . . . . . 4473 1 203 . 1 1 20 20 VAL HB H 1 2.15 . . 1 . . . . . . . . 4473 1 204 . 1 1 20 20 VAL HG11 H 1 1.08 . . 2 . . . . . . . . 4473 1 205 . 1 1 20 20 VAL HG12 H 1 1.08 . . 2 . . . . . . . . 4473 1 206 . 1 1 20 20 VAL HG13 H 1 1.08 . . 2 . . . . . . . . 4473 1 207 . 1 1 20 20 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4473 1 208 . 1 1 20 20 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4473 1 209 . 1 1 20 20 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4473 1 210 . 1 1 20 20 VAL CG1 C 13 22.98 . . 2 . . . . . . . . 4473 1 211 . 1 1 20 20 VAL CG2 C 13 21.15 . . 2 . . . . . . . . 4473 1 212 . 1 1 21 21 GLU N N 15 118.50 . . 1 . . . . . . . . 4473 1 213 . 1 1 21 21 GLU H H 1 7.23 . . 1 . . . . . . . . 4473 1 214 . 1 1 21 21 GLU CA C 13 59.08 . . 1 . . . . . . . . 4473 1 215 . 1 1 21 21 GLU HA H 1 4.22 . . 1 . . . . . . . . 4473 1 216 . 1 1 21 21 GLU CB C 13 27.26 . . 1 . . . . . . . . 4473 1 217 . 1 1 21 21 GLU HB2 H 1 1.92 . . 1 . . . . . . . . 4473 1 218 . 1 1 21 21 GLU HB3 H 1 2.12 . . 1 . . . . . . . . 4473 1 219 . 1 1 21 21 GLU HG2 H 1 2.53 . . 2 . . . . . . . . 4473 1 220 . 1 1 21 21 GLU CG C 13 35.92 . . 1 . . . . . . . . 4473 1 221 . 1 1 22 22 VAL N N 15 121.16 . . 1 . . . . . . . . 4473 1 222 . 1 1 22 22 VAL H H 1 8.29 . . 1 . . . . . . . . 4473 1 223 . 1 1 22 22 VAL CA C 13 66.84 . . 1 . . . . . . . . 4473 1 224 . 1 1 22 22 VAL HA H 1 2.73 . . 1 . . . . . . . . 4473 1 225 . 1 1 22 22 VAL CB C 13 31.07 . . 1 . . . . . . . . 4473 1 226 . 1 1 22 22 VAL HB H 1 1.87 . . 1 . . . . . . . . 4473 1 227 . 1 1 22 22 VAL HG11 H 1 0.59 . . 2 . . . . . . . . 4473 1 228 . 1 1 22 22 VAL HG12 H 1 0.59 . . 2 . . . . . . . . 4473 1 229 . 1 1 22 22 VAL HG13 H 1 0.59 . . 2 . . . . . . . . 4473 1 230 . 1 1 22 22 VAL HG21 H 1 0.25 . . 2 . . . . . . . . 4473 1 231 . 1 1 22 22 VAL HG22 H 1 0.25 . . 2 . . . . . . . . 4473 1 232 . 1 1 22 22 VAL HG23 H 1 0.25 . . 2 . . . . . . . . 4473 1 233 . 1 1 22 22 VAL CG1 C 13 23.50 . . 2 . . . . . . . . 4473 1 234 . 1 1 22 22 VAL CG2 C 13 22.98 . . 2 . . . . . . . . 4473 1 235 . 1 1 23 23 LEU N N 15 119.33 . . 1 . . . . . . . . 4473 1 236 . 1 1 23 23 LEU H H 1 8.05 . . 1 . . . . . . . . 4473 1 237 . 1 1 23 23 LEU CA C 13 57.70 . . 1 . . . . . . . . 4473 1 238 . 1 1 23 23 LEU HA H 1 3.85 . . 1 . . . . . . . . 4473 1 239 . 1 1 23 23 LEU CB C 13 40.99 . . 1 . . . . . . . . 4473 1 240 . 1 1 23 23 LEU HB2 H 1 1.81 . . 1 . . . . . . . . 4473 1 241 . 1 1 23 23 LEU HB3 H 1 1.40 . . 1 . . . . . . . . 4473 1 242 . 1 1 23 23 LEU HG H 1 1.36 . . 1 . . . . . . . . 4473 1 243 . 1 1 23 23 LEU HD11 H 1 0.79 . . 2 . . . . . . . . 4473 1 244 . 1 1 23 23 LEU HD12 H 1 0.79 . . 2 . . . . . . . . 4473 1 245 . 1 1 23 23 LEU HD13 H 1 0.79 . . 2 . . . . . . . . 4473 1 246 . 1 1 23 23 LEU HD21 H 1 0.77 . . 2 . . . . . . . . 4473 1 247 . 1 1 23 23 LEU HD22 H 1 0.77 . . 2 . . . . . . . . 4473 1 248 . 1 1 23 23 LEU HD23 H 1 0.77 . . 2 . . . . . . . . 4473 1 249 . 1 1 23 23 LEU CG C 13 27.16 . . 1 . . . . . . . . 4473 1 250 . 1 1 23 23 LEU CD1 C 13 24.03 . . 1 . . . . . . . . 4473 1 251 . 1 1 23 23 LEU CD2 C 13 24.03 . . 1 . . . . . . . . 4473 1 252 . 1 1 24 24 ARG N N 15 116.85 . . 1 . . . . . . . . 4473 1 253 . 1 1 24 24 ARG H H 1 7.73 . . 1 . . . . . . . . 4473 1 254 . 1 1 24 24 ARG CA C 13 59.11 . . 1 . . . . . . . . 4473 1 255 . 1 1 24 24 ARG HA H 1 4.11 . . 1 . . . . . . . . 4473 1 256 . 1 1 24 24 ARG CB C 13 31.40 . . 1 . . . . . . . . 4473 1 257 . 1 1 24 24 ARG HB2 H 1 1.85 . . 2 . . . . . . . . 4473 1 258 . 1 1 24 24 ARG HG2 H 1 1.50 . . 2 . . . . . . . . 4473 1 259 . 1 1 24 24 ARG HD2 H 1 3.17 . . 2 . . . . . . . . 4473 1 260 . 1 1 24 24 ARG CG C 13 26.70 . . 1 . . . . . . . . 4473 1 261 . 1 1 24 24 ARG CD C 13 43.30 . . 1 . . . . . . . . 4473 1 262 . 1 1 25 25 GLN N N 15 114.70 . . 1 . . . . . . . . 4473 1 263 . 1 1 25 25 GLN H H 1 8.43 . . 1 . . . . . . . . 4473 1 264 . 1 1 25 25 GLN CA C 13 57.44 . . 1 . . . . . . . . 4473 1 265 . 1 1 25 25 GLN HA H 1 4.14 . . 1 . . . . . . . . 4473 1 266 . 1 1 25 25 GLN CB C 13 29.20 . . 1 . . . . . . . . 4473 1 267 . 1 1 25 25 GLN HB2 H 1 1.93 . . 1 . . . . . . . . 4473 1 268 . 1 1 25 25 GLN HB3 H 1 1.47 . . 1 . . . . . . . . 4473 1 269 . 1 1 25 25 GLN HG2 H 1 2.27 . . 2 . . . . . . . . 4473 1 270 . 1 1 25 25 GLN HG3 H 1 2.48 . . 2 . . . . . . . . 4473 1 271 . 1 1 25 25 GLN HE21 H 1 7.99 . . 1 . . . . . . . . 4473 1 272 . 1 1 25 25 GLN HE22 H 1 6.93 . . 1 . . . . . . . . 4473 1 273 . 1 1 25 25 GLN CG C 13 34.04 . . 1 . . . . . . . . 4473 1 274 . 1 1 26 26 GLN N N 15 113.59 . . 1 . . . . . . . . 4473 1 275 . 1 1 26 26 GLN H H 1 8.20 . . 1 . . . . . . . . 4473 1 276 . 1 1 26 26 GLN CA C 13 55.61 . . 1 . . . . . . . . 4473 1 277 . 1 1 26 26 GLN HA H 1 3.78 . . 1 . . . . . . . . 4473 1 278 . 1 1 26 26 GLN CB C 13 26.90 . . 1 . . . . . . . . 4473 1 279 . 1 1 26 26 GLN HB2 H 1 1.98 . . 2 . . . . . . . . 4473 1 280 . 1 1 26 26 GLN HG2 H 1 2.13 . . 2 . . . . . . . . 4473 1 281 . 1 1 26 26 GLN HE21 H 1 7.60 . . 2 . . . . . . . . 4473 1 282 . 1 1 26 26 GLN HE22 H 1 6.87 . . 2 . . . . . . . . 4473 1 283 . 1 1 26 26 GLN CG C 13 33.42 . . 1 . . . . . . . . 4473 1 284 . 1 1 27 27 PRO CA C 13 60.72 . . 1 . . . . . . . . 4473 1 285 . 1 1 27 27 PRO HA H 1 4.58 . . 1 . . . . . . . . 4473 1 286 . 1 1 27 27 PRO CB C 13 31.49 . . 1 . . . . . . . . 4473 1 287 . 1 1 27 27 PRO HB2 H 1 1.73 . . 2 . . . . . . . . 4473 1 288 . 1 1 27 27 PRO HG2 H 1 1.49 . . 2 . . . . . . . . 4473 1 289 . 1 1 27 27 PRO HD2 H 1 3.41 . . 2 . . . . . . . . 4473 1 290 . 1 1 27 27 PRO HD3 H 1 2.82 . . 2 . . . . . . . . 4473 1 291 . 1 1 27 27 PRO CG C 13 26.00 . . 1 . . . . . . . . 4473 1 292 . 1 1 27 27 PRO CD C 13 50.67 . . 1 . . . . . . . . 4473 1 293 . 1 1 28 28 PRO CA C 13 64.14 . . 1 . . . . . . . . 4473 1 294 . 1 1 28 28 PRO HA H 1 4.37 . . 1 . . . . . . . . 4473 1 295 . 1 1 28 28 PRO CB C 13 31.77 . . 1 . . . . . . . . 4473 1 296 . 1 1 28 28 PRO HB2 H 1 2.33 . . 1 . . . . . . . . 4473 1 297 . 1 1 28 28 PRO HB3 H 1 1.99 . . 1 . . . . . . . . 4473 1 298 . 1 1 28 28 PRO HG2 H 1 2.06 . . 2 . . . . . . . . 4473 1 299 . 1 1 28 28 PRO HD2 H 1 3.83 . . 2 . . . . . . . . 4473 1 300 . 1 1 28 28 PRO HD3 H 1 3.75 . . 2 . . . . . . . . 4473 1 301 . 1 1 28 28 PRO CG C 13 26.86 . . 1 . . . . . . . . 4473 1 302 . 1 1 28 28 PRO CD C 13 50.62 . . 1 . . . . . . . . 4473 1 303 . 1 1 29 29 ASP N N 15 115.70 . . 1 . . . . . . . . 4473 1 304 . 1 1 29 29 ASP H H 1 7.59 . . 1 . . . . . . . . 4473 1 305 . 1 1 29 29 ASP CA C 13 52.74 . . 1 . . . . . . . . 4473 1 306 . 1 1 29 29 ASP HA H 1 4.97 . . 1 . . . . . . . . 4473 1 307 . 1 1 29 29 ASP CB C 13 43.28 . . 1 . . . . . . . . 4473 1 308 . 1 1 29 29 ASP HB2 H 1 2.92 . . 1 . . . . . . . . 4473 1 309 . 1 1 29 29 ASP HB3 H 1 2.53 . . 1 . . . . . . . . 4473 1 310 . 1 1 30 30 LEU N N 15 126.21 . . 1 . . . . . . . . 4473 1 311 . 1 1 30 30 LEU H H 1 9.04 . . 1 . . . . . . . . 4473 1 312 . 1 1 30 30 LEU CA C 13 58.72 . . 1 . . . . . . . . 4473 1 313 . 1 1 30 30 LEU HA H 1 3.89 . . 1 . . . . . . . . 4473 1 314 . 1 1 30 30 LEU CB C 13 41.40 . . 1 . . . . . . . . 4473 1 315 . 1 1 30 30 LEU HB2 H 1 1.86 . . 1 . . . . . . . . 4473 1 316 . 1 1 30 30 LEU HB3 H 1 1.61 . . 1 . . . . . . . . 4473 1 317 . 1 1 30 30 LEU HG H 1 1.84 . . 1 . . . . . . . . 4473 1 318 . 1 1 30 30 LEU HD11 H 1 0.79 . . 2 . . . . . . . . 4473 1 319 . 1 1 30 30 LEU HD12 H 1 0.79 . . 2 . . . . . . . . 4473 1 320 . 1 1 30 30 LEU HD13 H 1 0.79 . . 2 . . . . . . . . 4473 1 321 . 1 1 30 30 LEU HD21 H 1 0.84 . . 2 . . . . . . . . 4473 1 322 . 1 1 30 30 LEU HD22 H 1 0.84 . . 2 . . . . . . . . 4473 1 323 . 1 1 30 30 LEU HD23 H 1 0.84 . . 2 . . . . . . . . 4473 1 324 . 1 1 30 30 LEU CG C 13 25.40 . . 1 . . . . . . . . 4473 1 325 . 1 1 30 30 LEU CD1 C 13 23.40 . . 2 . . . . . . . . 4473 1 326 . 1 1 30 30 LEU CD2 C 13 25.91 . . 2 . . . . . . . . 4473 1 327 . 1 1 31 31 VAL N N 15 121.48 . . 1 . . . . . . . . 4473 1 328 . 1 1 31 31 VAL H H 1 8.22 . . 1 . . . . . . . . 4473 1 329 . 1 1 31 31 VAL CA C 13 67.10 . . 1 . . . . . . . . 4473 1 330 . 1 1 31 31 VAL HA H 1 3.61 . . 1 . . . . . . . . 4473 1 331 . 1 1 31 31 VAL CB C 13 31.60 . . 1 . . . . . . . . 4473 1 332 . 1 1 31 31 VAL HB H 1 2.31 . . 1 . . . . . . . . 4473 1 333 . 1 1 31 31 VAL HG11 H 1 1.16 . . 2 . . . . . . . . 4473 1 334 . 1 1 31 31 VAL HG12 H 1 1.16 . . 2 . . . . . . . . 4473 1 335 . 1 1 31 31 VAL HG13 H 1 1.16 . . 2 . . . . . . . . 4473 1 336 . 1 1 31 31 VAL HG21 H 1 1.04 . . 2 . . . . . . . . 4473 1 337 . 1 1 31 31 VAL HG22 H 1 1.04 . . 2 . . . . . . . . 4473 1 338 . 1 1 31 31 VAL HG23 H 1 1.04 . . 2 . . . . . . . . 4473 1 339 . 1 1 31 31 VAL CG1 C 13 24.55 . . 2 . . . . . . . . 4473 1 340 . 1 1 31 31 VAL CG2 C 13 22.46 . . 2 . . . . . . . . 4473 1 341 . 1 1 32 32 ASP N N 15 120.44 . . 1 . . . . . . . . 4473 1 342 . 1 1 32 32 ASP H H 1 8.59 . . 1 . . . . . . . . 4473 1 343 . 1 1 32 32 ASP CA C 13 57.44 . . 1 . . . . . . . . 4473 1 344 . 1 1 32 32 ASP HA H 1 4.28 . . 1 . . . . . . . . 4473 1 345 . 1 1 32 32 ASP CB C 13 40.47 . . 1 . . . . . . . . 4473 1 346 . 1 1 32 32 ASP HB2 H 1 2.70 . . 2 . . . . . . . . 4473 1 347 . 1 1 33 33 PHE N N 15 116.96 . . 1 . . . . . . . . 4473 1 348 . 1 1 33 33 PHE H H 1 8.02 . . 1 . . . . . . . . 4473 1 349 . 1 1 33 33 PHE CA C 13 61.62 . . 1 . . . . . . . . 4473 1 350 . 1 1 33 33 PHE HA H 1 4.38 . . 1 . . . . . . . . 4473 1 351 . 1 1 33 33 PHE CB C 13 39.95 . . 1 . . . . . . . . 4473 1 352 . 1 1 33 33 PHE HB2 H 1 3.27 . . 1 . . . . . . . . 4473 1 353 . 1 1 33 33 PHE HB3 H 1 2.82 . . 1 . . . . . . . . 4473 1 354 . 1 1 33 33 PHE HD1 H 1 7.15 . . 3 . . . . . . . . 4473 1 355 . 1 1 33 33 PHE HD2 H 1 6.95 . . 3 . . . . . . . . 4473 1 356 . 1 1 33 33 PHE HE1 H 1 6.95 . . 3 . . . . . . . . 4473 1 357 . 1 1 33 33 PHE CD1 C 13 132.20 . . 3 . . . . . . . . 4473 1 358 . 1 1 33 33 PHE CE1 C 13 130.5 . . 3 . . . . . . . . 4473 1 359 . 1 1 34 34 ALA N N 15 121.08 . . 1 . . . . . . . . 4473 1 360 . 1 1 34 34 ALA H H 1 8.05 . . 1 . . . . . . . . 4473 1 361 . 1 1 34 34 ALA CA C 13 56.14 . . 1 . . . . . . . . 4473 1 362 . 1 1 34 34 ALA HA H 1 3.73 . . 1 . . . . . . . . 4473 1 363 . 1 1 34 34 ALA CB C 13 16.46 . . 1 . . . . . . . . 4473 1 364 . 1 1 34 34 ALA HB1 H 1 0.62 . . 1 . . . . . . . . 4473 1 365 . 1 1 34 34 ALA HB2 H 1 0.62 . . 1 . . . . . . . . 4473 1 366 . 1 1 34 34 ALA HB3 H 1 0.62 . . 1 . . . . . . . . 4473 1 367 . 1 1 35 35 VAL N N 15 116.92 . . 1 . . . . . . . . 4473 1 368 . 1 1 35 35 VAL H H 1 8.11 . . 1 . . . . . . . . 4473 1 369 . 1 1 35 35 VAL CA C 13 68.67 . . 1 . . . . . . . . 4473 1 370 . 1 1 35 35 VAL HA H 1 3.38 . . 1 . . . . . . . . 4473 1 371 . 1 1 35 35 VAL CB C 13 31.86 . . 1 . . . . . . . . 4473 1 372 . 1 1 35 35 VAL HB H 1 2.27 . . 1 . . . . . . . . 4473 1 373 . 1 1 35 35 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 4473 1 374 . 1 1 35 35 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 4473 1 375 . 1 1 35 35 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 4473 1 376 . 1 1 35 35 VAL HG21 H 1 0.89 . . 2 . . . . . . . . 4473 1 377 . 1 1 35 35 VAL HG22 H 1 0.89 . . 2 . . . . . . . . 4473 1 378 . 1 1 35 35 VAL HG23 H 1 0.89 . . 2 . . . . . . . . 4473 1 379 . 1 1 35 35 VAL CG1 C 13 23.24 . . 2 . . . . . . . . 4473 1 380 . 1 1 35 35 VAL CG2 C 13 21.68 . . 2 . . . . . . . . 4473 1 381 . 1 1 36 36 GLU N N 15 120.73 . . 1 . . . . . . . . 4473 1 382 . 1 1 36 36 GLU H H 1 7.77 . . 1 . . . . . . . . 4473 1 383 . 1 1 36 36 GLU CA C 13 59.79 . . 1 . . . . . . . . 4473 1 384 . 1 1 36 36 GLU HA H 1 3.93 . . 1 . . . . . . . . 4473 1 385 . 1 1 36 36 GLU CB C 13 27.80 . . 1 . . . . . . . . 4473 1 386 . 1 1 36 36 GLU HB2 H 1 1.93 . . 1 . . . . . . . . 4473 1 387 . 1 1 36 36 GLU HB3 H 1 2.03 . . 1 . . . . . . . . 4473 1 388 . 1 1 36 36 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 4473 1 389 . 1 1 36 36 GLU HG3 H 1 2.38 . . 2 . . . . . . . . 4473 1 390 . 1 1 36 36 GLU CG C 13 35.12 . . 1 . . . . . . . . 4473 1 391 . 1 1 37 37 TYR N N 15 120.69 . . 1 . . . . . . . . 4473 1 392 . 1 1 37 37 TYR H H 1 9.01 . . 1 . . . . . . . . 4473 1 393 . 1 1 37 37 TYR CA C 13 61.36 . . 1 . . . . . . . . 4473 1 394 . 1 1 37 37 TYR HA H 1 3.59 . . 1 . . . . . . . . 4473 1 395 . 1 1 37 37 TYR CB C 13 38.65 . . 1 . . . . . . . . 4473 1 396 . 1 1 37 37 TYR HB2 H 1 2.24 . . 1 . . . . . . . . 4473 1 397 . 1 1 37 37 TYR HB3 H 1 2.17 . . 1 . . . . . . . . 4473 1 398 . 1 1 37 37 TYR HD1 H 1 5.83 . . 3 . . . . . . . . 4473 1 399 . 1 1 37 37 TYR HE1 H 1 6.41 . . 3 . . . . . . . . 4473 1 400 . 1 1 37 37 TYR CD1 C 13 132.70 . . 3 . . . . . . . . 4473 1 401 . 1 1 37 37 TYR CE1 C 13 117.70 . . 3 . . . . . . . . 4473 1 402 . 1 1 38 38 PHE N N 15 115.31 . . 1 . . . . . . . . 4473 1 403 . 1 1 38 38 PHE H H 1 8.68 . . 1 . . . . . . . . 4473 1 404 . 1 1 38 38 PHE CA C 13 62.66 . . 1 . . . . . . . . 4473 1 405 . 1 1 38 38 PHE HA H 1 4.08 . . 1 . . . . . . . . 4473 1 406 . 1 1 38 38 PHE CB C 13 38.12 . . 1 . . . . . . . . 4473 1 407 . 1 1 38 38 PHE HB2 H 1 3.17 . . 1 . . . . . . . . 4473 1 408 . 1 1 38 38 PHE HB3 H 1 2.76 . . 1 . . . . . . . . 4473 1 409 . 1 1 38 38 PHE HD1 H 1 7.29 . . 3 . . . . . . . . 4473 1 410 . 1 1 38 38 PHE HE1 H 1 6.65 . . 3 . . . . . . . . 4473 1 411 . 1 1 38 38 PHE CD1 C 13 132.20 . . 3 . . . . . . . . 4473 1 412 . 1 1 38 38 PHE CE1 C 13 130.20 . . 3 . . . . . . . . 4473 1 413 . 1 1 38 38 PHE HZ H 1 6.65 . . 1 . . . . . . . . 4473 1 414 . 1 1 39 39 THR N N 15 116.96 . . 1 . . . . . . . . 4473 1 415 . 1 1 39 39 THR H H 1 8.01 . . 1 . . . . . . . . 4473 1 416 . 1 1 39 39 THR CA C 13 68.14 . . 1 . . . . . . . . 4473 1 417 . 1 1 39 39 THR HA H 1 3.76 . . 1 . . . . . . . . 4473 1 418 . 1 1 39 39 THR CB C 13 68.67 . . 1 . . . . . . . . 4473 1 419 . 1 1 39 39 THR HB H 1 4.25 . . 1 . . . . . . . . 4473 1 420 . 1 1 39 39 THR HG21 H 1 1.14 . . 1 . . . . . . . . 4473 1 421 . 1 1 39 39 THR HG22 H 1 1.14 . . 1 . . . . . . . . 4473 1 422 . 1 1 39 39 THR HG23 H 1 1.14 . . 1 . . . . . . . . 4473 1 423 . 1 1 39 39 THR CG2 C 13 20.89 . . 1 . . . . . . . . 4473 1 424 . 1 1 40 40 ARG N N 15 121.66 . . 1 . . . . . . . . 4473 1 425 . 1 1 40 40 ARG H H 1 7.79 . . 1 . . . . . . . . 4473 1 426 . 1 1 40 40 ARG CA C 13 59.53 . . 1 . . . . . . . . 4473 1 427 . 1 1 40 40 ARG HA H 1 3.87 . . 1 . . . . . . . . 4473 1 428 . 1 1 40 40 ARG CB C 13 28.40 . . 1 . . . . . . . . 4473 1 429 . 1 1 40 40 ARG HB2 H 1 1.73 . . 1 . . . . . . . . 4473 1 430 . 1 1 40 40 ARG HB3 H 1 2.20 . . 1 . . . . . . . . 4473 1 431 . 1 1 40 40 ARG HG2 H 1 1.60 . . 2 . . . . . . . . 4473 1 432 . 1 1 40 40 ARG HG3 H 1 1.52 . . 2 . . . . . . . . 4473 1 433 . 1 1 40 40 ARG HD2 H 1 3.08 . . 2 . . . . . . . . 4473 1 434 . 1 1 40 40 ARG CG C 13 27.42 . . 1 . . . . . . . . 4473 1 435 . 1 1 40 40 ARG CD C 13 43.52 . . 1 . . . . . . . . 4473 1 436 . 1 1 41 41 LEU N N 15 119.39 . . 1 . . . . . . . . 4473 1 437 . 1 1 41 41 LEU H H 1 7.46 . . 1 . . . . . . . . 4473 1 438 . 1 1 41 41 LEU CA C 13 57.97 . . 1 . . . . . . . . 4473 1 439 . 1 1 41 41 LEU HA H 1 3.91 . . 1 . . . . . . . . 4473 1 440 . 1 1 41 41 LEU CB C 13 41.10 . . 1 . . . . . . . . 4473 1 441 . 1 1 41 41 LEU HB2 H 1 1.54 . . 2 . . . . . . . . 4473 1 442 . 1 1 41 41 LEU HG H 1 1.38 . . 1 . . . . . . . . 4473 1 443 . 1 1 41 41 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 4473 1 444 . 1 1 41 41 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 4473 1 445 . 1 1 41 41 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 4473 1 446 . 1 1 41 41 LEU HD21 H 1 0.72 . . 2 . . . . . . . . 4473 1 447 . 1 1 41 41 LEU HD22 H 1 0.72 . . 2 . . . . . . . . 4473 1 448 . 1 1 41 41 LEU HD23 H 1 0.72 . . 2 . . . . . . . . 4473 1 449 . 1 1 41 41 LEU CG C 13 27.1 . . 1 . . . . . . . . 4473 1 450 . 1 1 41 41 LEU CD1 C 13 23.92 . . 2 . . . . . . . . 4473 1 451 . 1 1 41 41 LEU CD2 C 13 24.30 . . 2 . . . . . . . . 4473 1 452 . 1 1 42 42 ARG N N 15 119.36 . . 1 . . . . . . . . 4473 1 453 . 1 1 42 42 ARG H H 1 7.94 . . 1 . . . . . . . . 4473 1 454 . 1 1 42 42 ARG CA C 13 59.54 . . 1 . . . . . . . . 4473 1 455 . 1 1 42 42 ARG HA H 1 3.88 . . 1 . . . . . . . . 4473 1 456 . 1 1 42 42 ARG CB C 13 29.50 . . 1 . . . . . . . . 4473 1 457 . 1 1 42 42 ARG HB2 H 1 1.79 . . 2 . . . . . . . . 4473 1 458 . 1 1 42 42 ARG HG2 H 1 1.64 . . 2 . . . . . . . . 4473 1 459 . 1 1 42 42 ARG HD2 H 1 3.30 . . 2 . . . . . . . . 4473 1 460 . 1 1 42 42 ARG HD3 H 1 3.05 . . 2 . . . . . . . . 4473 1 461 . 1 1 42 42 ARG CG C 13 25.96 . . 1 . . . . . . . . 4473 1 462 . 1 1 42 42 ARG CD C 13 44.24 . . 1 . . . . . . . . 4473 1 463 . 1 1 43 43 GLU N N 15 116.96 . . 1 . . . . . . . . 4473 1 464 . 1 1 43 43 GLU H H 1 7.97 . . 1 . . . . . . . . 4473 1 465 . 1 1 43 43 GLU CA C 13 57.70 . . 1 . . . . . . . . 4473 1 466 . 1 1 43 43 GLU HA H 1 4.11 . . 1 . . . . . . . . 4473 1 467 . 1 1 43 43 GLU CB C 13 28.20 . . 1 . . . . . . . . 4473 1 468 . 1 1 43 43 GLU HB2 H 1 2.03 . . 1 . . . . . . . . 4473 1 469 . 1 1 43 43 GLU HB3 H 1 2.08 . . 1 . . . . . . . . 4473 1 470 . 1 1 43 43 GLU HG2 H 1 2.42 . . 2 . . . . . . . . 4473 1 471 . 1 1 43 43 GLU HG3 H 1 2.48 . . 2 . . . . . . . . 4473 1 472 . 1 1 43 43 GLU CG C 13 35.80 . . 1 . . . . . . . . 4473 1 473 . 1 1 44 44 ALA N N 15 120.69 . . 1 . . . . . . . . 4473 1 474 . 1 1 44 44 ALA H H 1 7.63 . . 1 . . . . . . . . 4473 1 475 . 1 1 44 44 ALA CA C 13 53.26 . . 1 . . . . . . . . 4473 1 476 . 1 1 44 44 ALA HA H 1 4.25 . . 1 . . . . . . . . 4473 1 477 . 1 1 44 44 ALA CB C 13 19.07 . . 1 . . . . . . . . 4473 1 478 . 1 1 44 44 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 4473 1 479 . 1 1 44 44 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 4473 1 480 . 1 1 44 44 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 4473 1 481 . 1 1 45 45 ARG N N 15 118.11 . . 1 . . . . . . . . 4473 1 482 . 1 1 45 45 ARG H H 1 7.49 . . 1 . . . . . . . . 4473 1 483 . 1 1 45 45 ARG CA C 13 56.81 . . 1 . . . . . . . . 4473 1 484 . 1 1 45 45 ARG HA H 1 4.28 . . 1 . . . . . . . . 4473 1 485 . 1 1 45 45 ARG CB C 13 30.81 . . 1 . . . . . . . . 4473 1 486 . 1 1 45 45 ARG HB2 H 1 1.83 . . 1 . . . . . . . . 4473 1 487 . 1 1 45 45 ARG HB3 H 1 1.96 . . 1 . . . . . . . . 4473 1 488 . 1 1 45 45 ARG HG2 H 1 1.72 . . 2 . . . . . . . . 4473 1 489 . 1 1 45 45 ARG HD2 H 1 3.20 . . 2 . . . . . . . . 4473 1 490 . 1 1 45 45 ARG CG C 13 26.36 . . 1 . . . . . . . . 4473 1 491 . 1 1 45 45 ARG CD C 13 43.91 . . 1 . . . . . . . . 4473 1 492 . 1 1 46 46 ARG N N 15 126.14 . . 1 . . . . . . . . 4473 1 493 . 1 1 46 46 ARG H H 1 7.80 . . 1 . . . . . . . . 4473 1 494 . 1 1 46 46 ARG CA C 13 56.66 . . 1 . . . . . . . . 4473 1 495 . 1 1 46 46 ARG HA H 1 4.16 . . 1 . . . . . . . . 4473 1 496 . 1 1 46 46 ARG CB C 13 31.34 . . 1 . . . . . . . . 4473 1 497 . 1 1 46 46 ARG HB2 H 1 1.72 . . 1 . . . . . . . . 4473 1 498 . 1 1 46 46 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 4473 1 499 . 1 1 46 46 ARG HG2 H 1 1.64 . . 2 . . . . . . . . 4473 1 500 . 1 1 46 46 ARG HD2 H 1 3.19 . . 2 . . . . . . . . 4473 1 501 . 1 1 46 46 ARG CG C 13 27.16 . . 1 . . . . . . . . 4473 1 502 . 1 1 46 46 ARG CD C 13 43.34 . . 1 . . . . . . . . 4473 1 stop_ save_