data_15245 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15245 _Entry.Title ; NMR SOLUTION STRUCTURE OF THE VILLIN HEADPIECE MUTANT G34L ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-05-10 _Entry.Accession_date 2007-05-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Residues 2 - 36 of our fragment containing the mutation G34L correspond to residues 792 - 826 of intact chicken villin and to residues 42 - 76 of the C-terminal 76-amino acid chicken villin headpiece domain. Residue Met1 of our fragment is not from villin but was included to compare our fragment with the corresponding structure 1VII.pdb where it is also included. ; _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 Wolfram Gronwald . . . 15245 2 Tim Hohm . . . 15245 3 Daniel Hoffmann . . . 15245 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15245 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 219 15245 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 2 . . 2008-07-02 2007-05-10 update BMRB 'complete entry citation' 15245 1 . . 2007-05-14 2007-05-10 original author 'original release' 15245 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2PPZ 'BMRB Entry Tracking System' 15245 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15245 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18284690 _Citation.Full_citation . _Citation.Title 'Evolutionary Pareto-optimization of stably folding peptides' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Bioinformatics.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 109 _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 2008 _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 Wolfram Gronwald . . . 15245 1 2 Tim Hohm . . . 15245 1 3 Daniel Hoffmann . . . 15245 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15245 _Assembly.ID 1 _Assembly.Name 'villin_G34L monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'villin_G34L monomer' 1 $villin_G34L A . yes native no no . . . 15245 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 yes PDB 2PPZ . . 'solution NMR' . 'corresponding structure' . 15245 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_villin_G34L _Entity.Sf_category entity _Entity.Sf_framecode villin_G34L _Entity.Entry_ID 15245 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name villin_G34L _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 ; MLSDEDFKAVFGMTRSAFAN LPLWKQQNLKKEKLLF ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation G34L _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 2015-11-26 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 BMRB 11519 . protein . . . . . 100.00 36 97.22 97.22 7.10e-15 . . . . 15245 1 2 no BMRB 11520 . protein . . . . . 100.00 36 97.22 97.22 7.10e-15 . . . . 15245 1 3 no BMRB 11521 . protein . . . . . 100.00 36 97.22 97.22 7.10e-15 . . . . 15245 1 4 no BMRB 15097 . D6-HP . . . . . 97.22 208 97.14 97.14 3.67e-13 . . . . 15245 1 5 no BMRB 17698 . HP67_H41F . . . . . 97.22 67 97.14 97.14 5.66e-14 . . . . 15245 1 6 no BMRB 4428 . "HEADPIECE DOMAIN FROM CHICKEN VILLIN" . . . . . 97.22 67 97.14 97.14 4.38e-14 . . . . 15245 1 7 no PDB 1QQV . "Solution Structure Of The Headpiece Domain Of Chicken Villin" . . . . . 97.22 67 97.14 97.14 4.38e-14 . . . . 15245 1 8 no PDB 1VII . "Thermostable Subdomain From Chicken Villin Headpiece, Nmr, Minimized Average Structure" . . . . . 100.00 36 97.22 97.22 7.10e-15 . . . . 15245 1 9 no PDB 1YU5 . "Crystal Structure Of The Headpiece Domain Of Chicken Villin" . . . . . 97.22 67 97.14 97.14 4.38e-14 . . . . 15245 1 10 no PDB 1YU8 . "Crystal Structure Of The R37a Mutant Of Villin Headpiece" . . . . . 97.22 67 97.14 97.14 4.20e-14 . . . . 15245 1 11 no PDB 2PPZ . "Nmr Solution Structure Of The Villin Headpiece Mutant G34l" . . . . . 100.00 36 100.00 100.00 7.40e-16 . . . . 15245 1 12 no PDB 2RJV . "Crystal Structure Of The H41y Mutant Of Villin Headpiece, P 21 21 21 Space Group" . . . . . 97.22 67 97.14 97.14 4.52e-14 . . . . 15245 1 13 no PDB 2RJW . "The Crystal Structure Of The H41y Mutant Of Villin Headpiece, P61 Space Group" . . . . . 97.22 67 97.14 97.14 4.52e-14 . . . . 15245 1 14 no PDB 2RJX . "Crystal Structure Of The Headpiece Domain Of Chicken Villin, P61 Space Group" . . . . . 97.22 67 97.14 97.14 4.38e-14 . . . . 15245 1 15 no PDB 2RJY . "Crystal Structure Of Villin Headpiece, P21 21 21 Space Group" . . . . . 97.22 67 97.14 97.14 4.38e-14 . . . . 15245 1 16 no PDB 3MYA . "Crystal Structure Of Hp67 H41f - P61" . . . . . 97.22 67 97.14 97.14 5.66e-14 . . . . 15245 1 17 no PDB 3MYC . "Crystal Structure Of Hp67 H41f - P212121" . . . . . 97.22 67 97.14 97.14 5.66e-14 . . . . 15245 1 18 no GB AAA49133 . "villin [Gallus gallus]" . . . . . 97.22 826 97.14 97.14 1.19e-12 . . . . 15245 1 19 no REF NP_990773 . "villin-1 [Gallus gallus]" . . . . . 97.22 826 97.14 97.14 1.19e-12 . . . . 15245 1 20 no REF XP_003207697 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 97.22 826 97.14 97.14 1.20e-12 . . . . 15245 1 21 no REF XP_010711916 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 97.22 826 97.14 97.14 1.20e-12 . . . . 15245 1 22 no REF XP_010711917 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 97.22 826 97.14 97.14 1.20e-12 . . . . 15245 1 23 no SP P02640 . "RecName: Full=Villin-1" . . . . . 97.22 826 97.14 97.14 1.19e-12 . . . . 15245 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'f-actin binding' 15245 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15245 1 2 . LEU . 15245 1 3 . SER . 15245 1 4 . ASP . 15245 1 5 . GLU . 15245 1 6 . ASP . 15245 1 7 . PHE . 15245 1 8 . LYS . 15245 1 9 . ALA . 15245 1 10 . VAL . 15245 1 11 . PHE . 15245 1 12 . GLY . 15245 1 13 . MET . 15245 1 14 . THR . 15245 1 15 . ARG . 15245 1 16 . SER . 15245 1 17 . ALA . 15245 1 18 . PHE . 15245 1 19 . ALA . 15245 1 20 . ASN . 15245 1 21 . LEU . 15245 1 22 . PRO . 15245 1 23 . LEU . 15245 1 24 . TRP . 15245 1 25 . LYS . 15245 1 26 . GLN . 15245 1 27 . GLN . 15245 1 28 . ASN . 15245 1 29 . LEU . 15245 1 30 . LYS . 15245 1 31 . LYS . 15245 1 32 . GLU . 15245 1 33 . LYS . 15245 1 34 . LEU . 15245 1 35 . LEU . 15245 1 36 . PHE . 15245 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 15245 1 . LEU 2 2 15245 1 . SER 3 3 15245 1 . ASP 4 4 15245 1 . GLU 5 5 15245 1 . ASP 6 6 15245 1 . PHE 7 7 15245 1 . LYS 8 8 15245 1 . ALA 9 9 15245 1 . VAL 10 10 15245 1 . PHE 11 11 15245 1 . GLY 12 12 15245 1 . MET 13 13 15245 1 . THR 14 14 15245 1 . ARG 15 15 15245 1 . SER 16 16 15245 1 . ALA 17 17 15245 1 . PHE 18 18 15245 1 . ALA 19 19 15245 1 . ASN 20 20 15245 1 . LEU 21 21 15245 1 . PRO 22 22 15245 1 . LEU 23 23 15245 1 . TRP 24 24 15245 1 . LYS 25 25 15245 1 . GLN 26 26 15245 1 . GLN 27 27 15245 1 . ASN 28 28 15245 1 . LEU 29 29 15245 1 . LYS 30 30 15245 1 . LYS 31 31 15245 1 . GLU 32 32 15245 1 . LYS 33 33 15245 1 . LEU 34 34 15245 1 . LEU 35 35 15245 1 . PHE 36 36 15245 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 15245 _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 $villin_G34L . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . 'residues 792 - 826' . . 15245 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 15245 _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 $villin_G34L . 'chemical synthesis' none . . . . . . . . . . . . . . . . . . none . . none . . . . . . 15245 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15245 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 5.0' _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 villin_G34L 'natural abundance' . . 1 $villin_G34L . . 4.3 . . mg . . . . 15245 1 2 H2O 'natural abundance' . . . . . . 90 . . 'v/v %' . . . . 15245 1 3 D2O 'natural abundance' . . . . . . 10 . . 'v/v %' . . . . 15245 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 15245 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15245 _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' 0 . M 15245 1 pH 5.0 . pH 15245 1 pressure 1 . atm 15245 1 temperature 298 . K 15245 1 stop_ save_ ############################ # Computer software used # ############################ save_Auremol _Software.Sf_category software _Software.Sf_framecode Auremol _Software.Entry_ID 15245 _Software.ID 1 _Software.Name AUREMOL _Software.Version 1.3 _Software.Details 'spectra assignment and restraint generation' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . www.auremol.de 15245 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15245 1 'data analysis' 15245 1 'peak picking' 15245 1 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 15245 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15245 _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 DRX . 500 . . . 15245 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 15245 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15245 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15245 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 15245 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15245 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 15245 _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 '2D 1H-1H TOCSY' . . . 15245 1 2 '2D 1H-1H NOESY' . . . 15245 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 2 2 LEU H H 1 8.85000 0.05000 . 1 . . . . 2 LEU H . 15245 1 2 . 1 1 2 2 LEU HA H 1 4.67100 0.05000 . 1 . . . . 2 LEU HA . 15245 1 3 . 1 1 2 2 LEU HB2 H 1 1.83400 0.05000 . 2 . . . . 2 LEU HB2 . 15245 1 4 . 1 1 2 2 LEU HB3 H 1 1.83400 0.05000 . 2 . . . . 2 LEU HB3 . 15245 1 5 . 1 1 2 2 LEU HD11 H 1 0.90800 0.05000 . 1 . . . . 2 LEU HD1 . 15245 1 6 . 1 1 2 2 LEU HD12 H 1 0.90800 0.05000 . 1 . . . . 2 LEU HD1 . 15245 1 7 . 1 1 2 2 LEU HD13 H 1 0.90800 0.05000 . 1 . . . . 2 LEU HD1 . 15245 1 8 . 1 1 2 2 LEU HD21 H 1 0.90800 0.05000 . 1 . . . . 2 LEU HD2 . 15245 1 9 . 1 1 2 2 LEU HD22 H 1 0.90800 0.05000 . 1 . . . . 2 LEU HD2 . 15245 1 10 . 1 1 2 2 LEU HD23 H 1 0.90800 0.05000 . 1 . . . . 2 LEU HD2 . 15245 1 11 . 1 1 2 2 LEU HG H 1 1.69000 0.05000 . 1 . . . . 2 LEU HG . 15245 1 12 . 1 1 3 3 SER H H 1 9.55200 0.05000 . 1 . . . . 3 SER H . 15245 1 13 . 1 1 3 3 SER HA H 1 4.51900 0.05000 . 1 . . . . 3 SER HA . 15245 1 14 . 1 1 3 3 SER HB2 H 1 4.41700 0.05000 . 2 . . . . 3 SER HB2 . 15245 1 15 . 1 1 3 3 SER HB3 H 1 4.15100 0.05000 . 2 . . . . 3 SER HB3 . 15245 1 16 . 1 1 4 4 ASP H H 1 9.16500 0.05000 . 1 . . . . 4 ASP H . 15245 1 17 . 1 1 4 4 ASP HA H 1 4.39800 0.05000 . 1 . . . . 4 ASP HA . 15245 1 18 . 1 1 4 4 ASP HB2 H 1 2.72600 0.05000 . 1 . . . . 4 ASP HB2 . 15245 1 19 . 1 1 4 4 ASP HB3 H 1 2.72600 0.05000 . 1 . . . . 4 ASP HB3 . 15245 1 20 . 1 1 5 5 GLU H H 1 8.78200 0.05000 . 1 . . . . 5 GLU H . 15245 1 21 . 1 1 5 5 GLU HA H 1 4.12600 0.05000 . 1 . . . . 5 GLU HA . 15245 1 22 . 1 1 5 5 GLU HB2 H 1 2.02200 0.05000 . 1 . . . . 5 GLU HB2 . 15245 1 23 . 1 1 5 5 GLU HB3 H 1 2.02200 0.05000 . 1 . . . . 5 GLU HB3 . 15245 1 24 . 1 1 5 5 GLU HG2 H 1 2.40500 0.05000 . 2 . . . . 5 GLU HG2 . 15245 1 25 . 1 1 5 5 GLU HG3 H 1 2.34800 0.05000 . 2 . . . . 5 GLU HG3 . 15245 1 26 . 1 1 6 6 ASP H H 1 8.04400 0.05000 . 1 . . . . 6 ASP H . 15245 1 27 . 1 1 6 6 ASP HA H 1 4.51900 0.05000 . 1 . . . . 6 ASP HA . 15245 1 28 . 1 1 6 6 ASP HB2 H 1 2.83800 0.05000 . 2 . . . . 6 ASP HB2 . 15245 1 29 . 1 1 6 6 ASP HB3 H 1 2.64600 0.05000 . 2 . . . . 6 ASP HB3 . 15245 1 30 . 1 1 7 7 PHE H H 1 9.05000 0.05000 . 1 . . . . 7 PHE H . 15245 1 31 . 1 1 7 7 PHE HA H 1 3.87100 0.05000 . 1 . . . . 7 PHE HA . 15245 1 32 . 1 1 7 7 PHE HB2 H 1 3.35200 0.05000 . 2 . . . . 7 PHE HB2 . 15245 1 33 . 1 1 7 7 PHE HB3 H 1 2.98400 0.05000 . 2 . . . . 7 PHE HB3 . 15245 1 34 . 1 1 7 7 PHE HD1 H 1 7.15300 0.05000 . 1 . . . . 7 PHE HD1 . 15245 1 35 . 1 1 7 7 PHE HD2 H 1 7.15300 0.05000 . 1 . . . . 7 PHE HD2 . 15245 1 36 . 1 1 7 7 PHE HE1 H 1 6.50200 0.05000 . 1 . . . . 7 PHE HE1 . 15245 1 37 . 1 1 7 7 PHE HE2 H 1 6.50200 0.05000 . 1 . . . . 7 PHE HE2 . 15245 1 38 . 1 1 8 8 LYS H H 1 7.86800 0.05000 . 1 . . . . 8 LYS H . 15245 1 39 . 1 1 8 8 LYS HA H 1 4.36900 0.05000 . 1 . . . . 8 LYS HA . 15245 1 40 . 1 1 8 8 LYS HB2 H 1 1.89600 0.05000 . 1 . . . . 8 LYS HB2 . 15245 1 41 . 1 1 8 8 LYS HB3 H 1 1.89600 0.05000 . 1 . . . . 8 LYS HB3 . 15245 1 42 . 1 1 9 9 ALA H H 1 7.69700 0.05000 . 1 . . . . 9 ALA H . 15245 1 43 . 1 1 9 9 ALA HA H 1 4.09000 0.05000 . 1 . . . . 9 ALA HA . 15245 1 44 . 1 1 9 9 ALA HB1 H 1 1.56600 0.05000 . 1 . . . . 9 ALA HB . 15245 1 45 . 1 1 9 9 ALA HB2 H 1 1.56600 0.05000 . 1 . . . . 9 ALA HB . 15245 1 46 . 1 1 9 9 ALA HB3 H 1 1.56600 0.05000 . 1 . . . . 9 ALA HB . 15245 1 47 . 1 1 10 10 VAL H H 1 7.91700 0.05000 . 1 . . . . 10 VAL H . 15245 1 48 . 1 1 10 10 VAL HA H 1 3.54700 0.05000 . 1 . . . . 10 VAL HA . 15245 1 49 . 1 1 10 10 VAL HB H 1 1.50500 0.05000 . 1 . . . . 10 VAL HB . 15245 1 50 . 1 1 10 10 VAL HG11 H 1 -0.10900 0.05000 . 2 . . . . 10 VAL HG1 . 15245 1 51 . 1 1 10 10 VAL HG12 H 1 -0.10900 0.05000 . 2 . . . . 10 VAL HG1 . 15245 1 52 . 1 1 10 10 VAL HG13 H 1 -0.10900 0.05000 . 2 . . . . 10 VAL HG1 . 15245 1 53 . 1 1 10 10 VAL HG21 H 1 0.80900 0.05000 . 2 . . . . 10 VAL HG2 . 15245 1 54 . 1 1 10 10 VAL HG22 H 1 0.80900 0.05000 . 2 . . . . 10 VAL HG2 . 15245 1 55 . 1 1 10 10 VAL HG23 H 1 0.80900 0.05000 . 2 . . . . 10 VAL HG2 . 15245 1 56 . 1 1 11 11 PHE H H 1 8.46000 0.05000 . 1 . . . . 11 PHE H . 15245 1 57 . 1 1 11 11 PHE HA H 1 4.19400 0.05000 . 1 . . . . 11 PHE HA . 15245 1 58 . 1 1 11 11 PHE HB2 H 1 2.88600 0.05000 . 2 . . . . 11 PHE HB2 . 15245 1 59 . 1 1 11 11 PHE HB3 H 1 2.40500 0.05000 . 2 . . . . 11 PHE HB3 . 15245 1 60 . 1 1 11 11 PHE HD1 H 1 6.33300 0.05000 . 1 . . . . 11 PHE HD1 . 15245 1 61 . 1 1 11 11 PHE HD2 H 1 6.33300 0.05000 . 1 . . . . 11 PHE HD2 . 15245 1 62 . 1 1 11 11 PHE HE1 H 1 6.63200 0.05000 . 1 . . . . 11 PHE HE1 . 15245 1 63 . 1 1 11 11 PHE HE2 H 1 6.63200 0.05000 . 1 . . . . 11 PHE HE2 . 15245 1 64 . 1 1 11 11 PHE HZ H 1 6.79500 0.05000 . 1 . . . . 11 PHE HZ . 15245 1 65 . 1 1 12 12 GLY H H 1 8.19900 0.05000 . 1 . . . . 12 GLY H . 15245 1 66 . 1 1 12 12 GLY HA2 H 1 4.04500 0.05000 . 2 . . . . 12 GLY HA2 . 15245 1 67 . 1 1 12 12 GLY HA3 H 1 3.91800 0.05000 . 2 . . . . 12 GLY HA3 . 15245 1 68 . 1 1 13 13 MET H H 1 7.59600 0.05000 . 1 . . . . 13 MET H . 15245 1 69 . 1 1 13 13 MET HA H 1 4.82300 0.05000 . 1 . . . . 13 MET HA . 15245 1 70 . 1 1 13 13 MET HB2 H 1 2.35400 0.05000 . 2 . . . . 13 MET HB2 . 15245 1 71 . 1 1 13 13 MET HB3 H 1 2.13700 0.05000 . 2 . . . . 13 MET HB3 . 15245 1 72 . 1 1 13 13 MET HG2 H 1 2.80700 0.05000 . 1 . . . . 13 MET HG2 . 15245 1 73 . 1 1 13 13 MET HG3 H 1 2.80700 0.05000 . 1 . . . . 13 MET HG3 . 15245 1 74 . 1 1 14 14 THR H H 1 8.19900 0.05000 . 1 . . . . 14 THR H . 15245 1 75 . 1 1 14 14 THR HA H 1 4.54400 0.05000 . 1 . . . . 14 THR HA . 15245 1 76 . 1 1 14 14 THR HG21 H 1 1.40000 0.05000 . 1 . . . . 14 THR HG2 . 15245 1 77 . 1 1 14 14 THR HG22 H 1 1.40000 0.05000 . 1 . . . . 14 THR HG2 . 15245 1 78 . 1 1 14 14 THR HG23 H 1 1.40000 0.05000 . 1 . . . . 14 THR HG2 . 15245 1 79 . 1 1 15 15 ARG H H 1 8.77900 0.05000 . 1 . . . . 15 ARG H . 15245 1 80 . 1 1 15 15 ARG HA H 1 3.25200 0.05000 . 1 . . . . 15 ARG HA . 15245 1 81 . 1 1 15 15 ARG HB2 H 1 1.31200 0.05000 . 2 . . . . 15 ARG HB2 . 15245 1 82 . 1 1 15 15 ARG HB3 H 1 1.19100 0.05000 . 2 . . . . 15 ARG HB3 . 15245 1 83 . 1 1 15 15 ARG HD2 H 1 2.90800 0.05000 . 2 . . . . 15 ARG HD2 . 15245 1 84 . 1 1 15 15 ARG HD3 H 1 2.73300 0.05000 . 2 . . . . 15 ARG HD3 . 15245 1 85 . 1 1 15 15 ARG HE H 1 7.06300 0.05000 . 1 . . . . 15 ARG HE . 15245 1 86 . 1 1 15 15 ARG HG2 H 1 0.82100 0.05000 . 2 . . . . 15 ARG HG2 . 15245 1 87 . 1 1 15 15 ARG HG3 H 1 0.37600 0.05000 . 2 . . . . 15 ARG HG3 . 15245 1 88 . 1 1 16 16 SER H H 1 8.19700 0.05000 . 1 . . . . 16 SER H . 15245 1 89 . 1 1 16 16 SER HA H 1 4.08800 0.05000 . 1 . . . . 16 SER HA . 15245 1 90 . 1 1 16 16 SER HB2 H 1 3.77400 0.05000 . 1 . . . . 16 SER HB2 . 15245 1 91 . 1 1 16 16 SER HB3 H 1 3.77400 0.05000 . 1 . . . . 16 SER HB3 . 15245 1 92 . 1 1 17 17 ALA H H 1 7.61500 0.05000 . 1 . . . . 17 ALA H . 15245 1 93 . 1 1 17 17 ALA HA H 1 4.09900 0.05000 . 1 . . . . 17 ALA HA . 15245 1 94 . 1 1 17 17 ALA HB1 H 1 1.48000 0.05000 . 1 . . . . 17 ALA HB . 15245 1 95 . 1 1 17 17 ALA HB2 H 1 1.48000 0.05000 . 1 . . . . 17 ALA HB . 15245 1 96 . 1 1 17 17 ALA HB3 H 1 1.48000 0.05000 . 1 . . . . 17 ALA HB . 15245 1 97 . 1 1 18 18 PHE H H 1 8.43100 0.05000 . 1 . . . . 18 PHE H . 15245 1 98 . 1 1 18 18 PHE HA H 1 4.11100 0.05000 . 1 . . . . 18 PHE HA . 15245 1 99 . 1 1 18 18 PHE HB2 H 1 3.16200 0.05000 . 2 . . . . 18 PHE HB2 . 15245 1 100 . 1 1 18 18 PHE HB3 H 1 3.02100 0.05000 . 2 . . . . 18 PHE HB3 . 15245 1 101 . 1 1 18 18 PHE HD1 H 1 7.06700 0.05000 . 1 . . . . 18 PHE HD1 . 15245 1 102 . 1 1 18 18 PHE HD2 H 1 7.06700 0.05000 . 1 . . . . 18 PHE HD2 . 15245 1 103 . 1 1 19 19 ALA H H 1 7.83500 0.05000 . 1 . . . . 19 ALA H . 15245 1 104 . 1 1 19 19 ALA HA H 1 3.94500 0.05000 . 1 . . . . 19 ALA HA . 15245 1 105 . 1 1 19 19 ALA HB1 H 1 1.44200 0.05000 . 1 . . . . 19 ALA HB . 15245 1 106 . 1 1 19 19 ALA HB2 H 1 1.44200 0.05000 . 1 . . . . 19 ALA HB . 15245 1 107 . 1 1 19 19 ALA HB3 H 1 1.44200 0.05000 . 1 . . . . 19 ALA HB . 15245 1 108 . 1 1 20 20 ASN H H 1 7.16400 0.05000 . 1 . . . . 20 ASN H . 15245 1 109 . 1 1 20 20 ASN HA H 1 4.67100 0.05000 . 1 . . . . 20 ASN HA . 15245 1 110 . 1 1 20 20 ASN HB2 H 1 2.87700 0.05000 . 2 . . . . 20 ASN HB2 . 15245 1 111 . 1 1 20 20 ASN HB3 H 1 2.65500 0.05000 . 2 . . . . 20 ASN HB3 . 15245 1 112 . 1 1 20 20 ASN HD21 H 1 6.81200 0.05000 . 2 . . . . 20 ASN HD21 . 15245 1 113 . 1 1 20 20 ASN HD22 H 1 7.47500 0.05000 . 2 . . . . 20 ASN HD22 . 15245 1 114 . 1 1 21 21 LEU H H 1 7.40300 0.05000 . 1 . . . . 21 LEU H . 15245 1 115 . 1 1 21 21 LEU HA H 1 4.32800 0.05000 . 1 . . . . 21 LEU HA . 15245 1 116 . 1 1 21 21 LEU HB2 H 1 1.84300 0.05000 . 2 . . . . 21 LEU HB2 . 15245 1 117 . 1 1 21 21 LEU HB3 H 1 1.60000 0.05000 . 2 . . . . 21 LEU HB3 . 15245 1 118 . 1 1 21 21 LEU HD11 H 1 0.71700 0.05000 . 2 . . . . 21 LEU HD1 . 15245 1 119 . 1 1 21 21 LEU HD12 H 1 0.71700 0.05000 . 2 . . . . 21 LEU HD1 . 15245 1 120 . 1 1 21 21 LEU HD13 H 1 0.71700 0.05000 . 2 . . . . 21 LEU HD1 . 15245 1 121 . 1 1 21 21 LEU HD21 H 1 0.83200 0.05000 . 2 . . . . 21 LEU HD2 . 15245 1 122 . 1 1 21 21 LEU HD22 H 1 0.83200 0.05000 . 2 . . . . 21 LEU HD2 . 15245 1 123 . 1 1 21 21 LEU HD23 H 1 0.83200 0.05000 . 2 . . . . 21 LEU HD2 . 15245 1 124 . 1 1 21 21 LEU HG H 1 1.46400 0.05000 . 1 . . . . 21 LEU HG . 15245 1 125 . 1 1 22 22 PRO HA H 1 4.34900 0.05000 . 1 . . . . 22 PRO HA . 15245 1 126 . 1 1 23 23 LEU H H 1 8.81900 0.05000 . 1 . . . . 23 LEU H . 15245 1 127 . 1 1 23 23 LEU HA H 1 3.76800 0.05000 . 1 . . . . 23 LEU HA . 15245 1 128 . 1 1 23 23 LEU HB2 H 1 1.70900 0.05000 . 1 . . . . 23 LEU HB2 . 15245 1 129 . 1 1 23 23 LEU HB3 H 1 1.70900 0.05000 . 1 . . . . 23 LEU HB3 . 15245 1 130 . 1 1 24 24 TRP H H 1 7.94300 0.05000 . 1 . . . . 24 TRP H . 15245 1 131 . 1 1 24 24 TRP HA H 1 4.39200 0.05000 . 1 . . . . 24 TRP HA . 15245 1 132 . 1 1 24 24 TRP HB2 H 1 3.48500 0.05000 . 2 . . . . 24 TRP HB2 . 15245 1 133 . 1 1 24 24 TRP HB3 H 1 3.23400 0.05000 . 2 . . . . 24 TRP HB3 . 15245 1 134 . 1 1 24 24 TRP HD1 H 1 7.55500 0.05000 . 1 . . . . 24 TRP HD1 . 15245 1 135 . 1 1 24 24 TRP HE1 H 1 10.49400 0.05000 . 1 . . . . 24 TRP HE1 . 15245 1 136 . 1 1 24 24 TRP HE3 H 1 7.39100 0.05000 . 1 . . . . 24 TRP HE3 . 15245 1 137 . 1 1 24 24 TRP HZ3 H 1 7.08000 0.05000 . 1 . . . . 24 TRP HZ3 . 15245 1 138 . 1 1 25 25 LYS H H 1 6.07400 0.05000 . 1 . . . . 25 LYS H . 15245 1 139 . 1 1 25 25 LYS HA H 1 3.66900 0.05000 . 1 . . . . 25 LYS HA . 15245 1 140 . 1 1 25 25 LYS HB2 H 1 1.43400 0.05000 . 2 . . . . 25 LYS HB2 . 15245 1 141 . 1 1 25 25 LYS HB3 H 1 1.27800 0.05000 . 2 . . . . 25 LYS HB3 . 15245 1 142 . 1 1 25 25 LYS HD2 H 1 0.89800 0.05000 . 1 . . . . 25 LYS HD2 . 15245 1 143 . 1 1 25 25 LYS HD3 H 1 0.89800 0.05000 . 1 . . . . 25 LYS HD3 . 15245 1 144 . 1 1 25 25 LYS HG2 H 1 0.70500 0.05000 . 2 . . . . 25 LYS HG2 . 15245 1 145 . 1 1 25 25 LYS HG3 H 1 0.34900 0.05000 . 2 . . . . 25 LYS HG3 . 15245 1 146 . 1 1 26 26 GLN H H 1 7.60800 0.05000 . 1 . . . . 26 GLN H . 15245 1 147 . 1 1 26 26 GLN HA H 1 3.44900 0.05000 . 1 . . . . 26 GLN HA . 15245 1 148 . 1 1 26 26 GLN HB2 H 1 1.91400 0.05000 . 2 . . . . 26 GLN HB2 . 15245 1 149 . 1 1 26 26 GLN HB3 H 1 1.79600 0.05000 . 2 . . . . 26 GLN HB3 . 15245 1 150 . 1 1 26 26 GLN HG2 H 1 2.04800 0.05000 . 1 . . . . 26 GLN HG2 . 15245 1 151 . 1 1 26 26 GLN HG3 H 1 2.04800 0.05000 . 1 . . . . 26 GLN HG3 . 15245 1 152 . 1 1 27 27 GLN H H 1 8.22300 0.05000 . 1 . . . . 27 GLN H . 15245 1 153 . 1 1 27 27 GLN HA H 1 4.06100 0.05000 . 1 . . . . 27 GLN HA . 15245 1 154 . 1 1 27 27 GLN HB2 H 1 2.25900 0.05000 . 2 . . . . 27 GLN HB2 . 15245 1 155 . 1 1 27 27 GLN HB3 H 1 2.16000 0.05000 . 2 . . . . 27 GLN HB3 . 15245 1 156 . 1 1 27 27 GLN HE21 H 1 6.93400 0.05000 . 2 . . . . 27 GLN HE21 . 15245 1 157 . 1 1 27 27 GLN HE22 H 1 7.42400 0.05000 . 2 . . . . 27 GLN HE22 . 15245 1 158 . 1 1 27 27 GLN HG2 H 1 2.57100 0.05000 . 2 . . . . 27 GLN HG2 . 15245 1 159 . 1 1 27 27 GLN HG3 H 1 2.47200 0.05000 . 2 . . . . 27 GLN HG3 . 15245 1 160 . 1 1 28 28 ASN H H 1 7.93400 0.05000 . 1 . . . . 28 ASN H . 15245 1 161 . 1 1 28 28 ASN HA H 1 4.53700 0.05000 . 1 . . . . 28 ASN HA . 15245 1 162 . 1 1 28 28 ASN HB2 H 1 2.98900 0.05000 . 1 . . . . 28 ASN HB2 . 15245 1 163 . 1 1 28 28 ASN HB3 H 1 2.98900 0.05000 . 1 . . . . 28 ASN HB3 . 15245 1 164 . 1 1 29 29 LEU H H 1 8.44100 0.05000 . 1 . . . . 29 LEU H . 15245 1 165 . 1 1 29 29 LEU HA H 1 4.28500 0.05000 . 1 . . . . 29 LEU HA . 15245 1 166 . 1 1 29 29 LEU HB2 H 1 2.18300 0.05000 . 2 . . . . 29 LEU HB2 . 15245 1 167 . 1 1 29 29 LEU HB3 H 1 1.69800 0.05000 . 2 . . . . 29 LEU HB3 . 15245 1 168 . 1 1 29 29 LEU HD11 H 1 0.96900 0.05000 . 2 . . . . 29 LEU HD1 . 15245 1 169 . 1 1 29 29 LEU HD12 H 1 0.96900 0.05000 . 2 . . . . 29 LEU HD1 . 15245 1 170 . 1 1 29 29 LEU HD13 H 1 0.96900 0.05000 . 2 . . . . 29 LEU HD1 . 15245 1 171 . 1 1 29 29 LEU HD21 H 1 1.07400 0.05000 . 2 . . . . 29 LEU HD2 . 15245 1 172 . 1 1 29 29 LEU HD22 H 1 1.07400 0.05000 . 2 . . . . 29 LEU HD2 . 15245 1 173 . 1 1 29 29 LEU HD23 H 1 1.07400 0.05000 . 2 . . . . 29 LEU HD2 . 15245 1 174 . 1 1 29 29 LEU HG H 1 1.88300 0.05000 . 1 . . . . 29 LEU HG . 15245 1 175 . 1 1 30 30 LYS H H 1 8.28800 0.05000 . 1 . . . . 30 LYS H . 15245 1 176 . 1 1 30 30 LYS HA H 1 4.07300 0.05000 . 1 . . . . 30 LYS HA . 15245 1 177 . 1 1 30 30 LYS HB2 H 1 1.80800 0.05000 . 1 . . . . 30 LYS HB2 . 15245 1 178 . 1 1 30 30 LYS HB3 H 1 1.80800 0.05000 . 1 . . . . 30 LYS HB3 . 15245 1 179 . 1 1 30 30 LYS HG2 H 1 1.45000 0.05000 . 1 . . . . 30 LYS HG2 . 15245 1 180 . 1 1 30 30 LYS HG3 H 1 1.45000 0.05000 . 1 . . . . 30 LYS HG3 . 15245 1 181 . 1 1 31 31 LYS H H 1 7.87100 0.05000 . 1 . . . . 31 LYS H . 15245 1 182 . 1 1 31 31 LYS HA H 1 4.08800 0.05000 . 1 . . . . 31 LYS HA . 15245 1 183 . 1 1 31 31 LYS HB2 H 1 1.73400 0.05000 . 2 . . . . 31 LYS HB2 . 15245 1 184 . 1 1 31 31 LYS HB3 H 1 1.58800 0.05000 . 2 . . . . 31 LYS HB3 . 15245 1 185 . 1 1 31 31 LYS HD2 H 1 1.45900 0.05000 . 1 . . . . 31 LYS HD2 . 15245 1 186 . 1 1 31 31 LYS HD3 H 1 1.45900 0.05000 . 1 . . . . 31 LYS HD3 . 15245 1 187 . 1 1 32 32 GLU H H 1 8.05800 0.05000 . 1 . . . . 32 GLU H . 15245 1 188 . 1 1 32 32 GLU HA H 1 4.12600 0.05000 . 1 . . . . 32 GLU HA . 15245 1 189 . 1 1 32 32 GLU HB2 H 1 2.24400 0.05000 . 2 . . . . 32 GLU HB2 . 15245 1 190 . 1 1 32 32 GLU HB3 H 1 2.17500 0.05000 . 2 . . . . 32 GLU HB3 . 15245 1 191 . 1 1 32 32 GLU HG2 H 1 2.45500 0.05000 . 1 . . . . 32 GLU HG2 . 15245 1 192 . 1 1 32 32 GLU HG3 H 1 2.45500 0.05000 . 1 . . . . 32 GLU HG3 . 15245 1 193 . 1 1 33 33 LYS H H 1 7.76500 0.05000 . 1 . . . . 33 LYS H . 15245 1 194 . 1 1 33 33 LYS HA H 1 4.29000 0.05000 . 1 . . . . 33 LYS HA . 15245 1 195 . 1 1 33 33 LYS HB2 H 1 1.81600 0.05000 . 1 . . . . 33 LYS HB2 . 15245 1 196 . 1 1 33 33 LYS HB3 H 1 1.81600 0.05000 . 1 . . . . 33 LYS HB3 . 15245 1 197 . 1 1 33 33 LYS HD2 H 1 1.57900 0.05000 . 1 . . . . 33 LYS HD2 . 15245 1 198 . 1 1 33 33 LYS HD3 H 1 1.57900 0.05000 . 1 . . . . 33 LYS HD3 . 15245 1 199 . 1 1 33 33 LYS HG2 H 1 1.44600 0.05000 . 1 . . . . 33 LYS HG2 . 15245 1 200 . 1 1 33 33 LYS HG3 H 1 1.44600 0.05000 . 1 . . . . 33 LYS HG3 . 15245 1 201 . 1 1 34 34 LEU H H 1 8.05200 0.05000 . 1 . . . . 34 LEU H . 15245 1 202 . 1 1 34 34 LEU HA H 1 4.27400 0.05000 . 1 . . . . 34 LEU HA . 15245 1 203 . 1 1 34 34 LEU HD11 H 1 0.79900 0.05000 . 2 . . . . 34 LEU HD1 . 15245 1 204 . 1 1 34 34 LEU HD12 H 1 0.79900 0.05000 . 2 . . . . 34 LEU HD1 . 15245 1 205 . 1 1 34 34 LEU HD13 H 1 0.79900 0.05000 . 2 . . . . 34 LEU HD1 . 15245 1 206 . 1 1 34 34 LEU HD21 H 1 0.90600 0.05000 . 2 . . . . 34 LEU HD2 . 15245 1 207 . 1 1 34 34 LEU HD22 H 1 0.90600 0.05000 . 2 . . . . 34 LEU HD2 . 15245 1 208 . 1 1 34 34 LEU HD23 H 1 0.90600 0.05000 . 2 . . . . 34 LEU HD2 . 15245 1 209 . 1 1 34 34 LEU HG H 1 1.49400 0.05000 . 1 . . . . 34 LEU HG . 15245 1 210 . 1 1 35 35 LEU H H 1 7.76100 0.05000 . 1 . . . . 35 LEU H . 15245 1 211 . 1 1 35 35 LEU HA H 1 4.26400 0.05000 . 1 . . . . 35 LEU HA . 15245 1 212 . 1 1 35 35 LEU HD11 H 1 0.87100 0.05000 . 1 . . . . 35 LEU HD1 . 15245 1 213 . 1 1 35 35 LEU HD12 H 1 0.87100 0.05000 . 1 . . . . 35 LEU HD1 . 15245 1 214 . 1 1 35 35 LEU HD13 H 1 0.87100 0.05000 . 1 . . . . 35 LEU HD1 . 15245 1 215 . 1 1 35 35 LEU HD21 H 1 0.87100 0.05000 . 1 . . . . 35 LEU HD2 . 15245 1 216 . 1 1 35 35 LEU HD22 H 1 0.87100 0.05000 . 1 . . . . 35 LEU HD2 . 15245 1 217 . 1 1 35 35 LEU HD23 H 1 0.87100 0.05000 . 1 . . . . 35 LEU HD2 . 15245 1 218 . 1 1 36 36 PHE H H 1 7.89700 0.05000 . 1 . . . . 36 PHE H . 15245 1 219 . 1 1 36 36 PHE HA H 1 4.56600 0.05000 . 1 . . . . 36 PHE HA . 15245 1 stop_ save_