data_30242 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30242 _Entry.Title ; Solution structure of the de novo mini protein EHEE_rd1_0284 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-01 _Entry.Accession_date 2017-02-01 _Entry.Last_release_date 2017-04-21 _Entry.Original_release_date 2017-04-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Houliston S. . . . 30242 2 G. Rocklin G. J. . . 30242 3 A. Lemak A. . . . 30242 4 L. Carter L. . . . 30242 5 T. Chidyausiku T. M. . . 30242 6 D. Baker D. . . . 30242 7 C. Arrowsmith C. H. . . 30242 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo design' . 30242 'mini protein' . 30242 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30242 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 127 30242 '15N chemical shifts' 24 30242 '1H chemical shifts' 204 30242 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 . . 2017-07-20 . original BMRB . 30242 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30240 'de novo mini protein HHH_rd1_0142' 30242 BMRB 30241 'de novo mini protein EEHEE_rd3_1049' 30242 PDB 5UP5 'BMRB Entry Tracking System' 30242 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30242 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1126/science.aan0693 _Citation.PubMed_ID 28706065 _Citation.Full_citation . _Citation.Title ; Global analysis of protein folding using massively parallel design, synthesis, and testing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 357 _Citation.Journal_issue 6347 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 168 _Citation.Page_last 175 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gabriel Rocklin G. J. . . 30242 1 2 Tamuka Chidyausiku T. M. . . 30242 1 3 Inna Goreshnik I. . . . 30242 1 4 Alex Ford A. . . . 30242 1 5 Scott Houliston S. . . . 30242 1 6 Alexander Lemak A. . . . 30242 1 7 Lauren Carter L. . . . 30242 1 8 Rashmi Ravichandran R. . . . 30242 1 9 Vikram Mulligan V. K. . . 30242 1 10 Aaron Chevalier A. . . . 30242 1 11 Cheryl Arrowsmith C. H. . . 30242 1 12 David Baker D. . . . 30242 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30242 _Assembly.ID 1 _Assembly.Name EHEE_rd1_0284 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30242 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30242 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TQTQEFDNEEEARKAEKELR KENRRVTVTQENGRWRVTWD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4973.368 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . THR . 30242 1 2 . GLN . 30242 1 3 . THR . 30242 1 4 . GLN . 30242 1 5 . GLU . 30242 1 6 . PHE . 30242 1 7 . ASP . 30242 1 8 . ASN . 30242 1 9 . GLU . 30242 1 10 . GLU . 30242 1 11 . GLU . 30242 1 12 . ALA . 30242 1 13 . ARG . 30242 1 14 . LYS . 30242 1 15 . ALA . 30242 1 16 . GLU . 30242 1 17 . LYS . 30242 1 18 . GLU . 30242 1 19 . LEU . 30242 1 20 . ARG . 30242 1 21 . LYS . 30242 1 22 . GLU . 30242 1 23 . ASN . 30242 1 24 . ARG . 30242 1 25 . ARG . 30242 1 26 . VAL . 30242 1 27 . THR . 30242 1 28 . VAL . 30242 1 29 . THR . 30242 1 30 . GLN . 30242 1 31 . GLU . 30242 1 32 . ASN . 30242 1 33 . GLY . 30242 1 34 . ARG . 30242 1 35 . TRP . 30242 1 36 . ARG . 30242 1 37 . VAL . 30242 1 38 . THR . 30242 1 39 . TRP . 30242 1 40 . ASP . 30242 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 . THR 1 1 30242 1 . GLN 2 2 30242 1 . THR 3 3 30242 1 . GLN 4 4 30242 1 . GLU 5 5 30242 1 . PHE 6 6 30242 1 . ASP 7 7 30242 1 . ASN 8 8 30242 1 . GLU 9 9 30242 1 . GLU 10 10 30242 1 . GLU 11 11 30242 1 . ALA 12 12 30242 1 . ARG 13 13 30242 1 . LYS 14 14 30242 1 . ALA 15 15 30242 1 . GLU 16 16 30242 1 . LYS 17 17 30242 1 . GLU 18 18 30242 1 . LEU 19 19 30242 1 . ARG 20 20 30242 1 . LYS 21 21 30242 1 . GLU 22 22 30242 1 . ASN 23 23 30242 1 . ARG 24 24 30242 1 . ARG 25 25 30242 1 . VAL 26 26 30242 1 . THR 27 27 30242 1 . VAL 28 28 30242 1 . THR 29 29 30242 1 . GLN 30 30 30242 1 . GLU 31 31 30242 1 . ASN 32 32 30242 1 . GLY 33 33 30242 1 . ARG 34 34 30242 1 . TRP 35 35 30242 1 . ARG 36 36 30242 1 . VAL 37 37 30242 1 . THR 38 38 30242 1 . TRP 39 39 30242 1 . ASP 40 40 30242 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 30242 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 30242 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 30242 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30242 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30242 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 400 uM [U-13C; U-15N] protein, 150 mM unlabelled sodium chloride, 50 mM unlabelled sodium phosphate, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 protein '[U-13C; U-15N]' . . 1 $entity_1 . . 400 . . uM . . . . 30242 1 2 'sodium chloride' unlabelled . . . . . . 150 . . mM . . . . 30242 1 3 'sodium phosphate' unlabelled . . . . . . 50 . . mM . . . . 30242 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 30242 _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' 150 . mM 30242 1 pH 7.4 . pH 30242 1 pressure 1 . atm 30242 1 temperature 298 . K 30242 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30242 _Software.ID 1 _Software.Name ABACUS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lemak and Arrowsmith' . . 30242 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30242 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30242 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30242 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30242 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30242 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30242 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30242 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30242 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30242 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30242 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30242 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30242 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30242 _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_1 Bruker AvanceII . 800 . . . 30242 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 30242 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 30242 _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 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30242 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30242 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30242 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30242 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30242 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30242 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30242 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30242 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30242 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 30242 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 30242 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30242 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30242 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 30242 1 2 '3D 1H-13C NOESY' . . . 30242 1 3 '3D HNCO' . . . 30242 1 4 '3D HNCA' . . . 30242 1 5 '3D CBCA(CO)NH' . . . 30242 1 6 '2D 1H-13C HSQC' . . . 30242 1 7 '2D 1H-15N HSQC' . . . 30242 1 8 '3D HBHA(CO)NH' . . . 30242 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 THR HA H 1 3.569 0.04 . 1 . . . A 1 THR HA . 30242 1 2 . 1 1 1 1 THR HB H 1 3.631 0.04 . 1 . . . A 1 THR HB . 30242 1 3 . 1 1 1 1 THR HG21 H 1 0.971 0.04 . 1 . . . A 1 THR HG21 . 30242 1 4 . 1 1 1 1 THR HG22 H 1 0.971 0.04 . 1 . . . A 1 THR HG22 . 30242 1 5 . 1 1 1 1 THR HG23 H 1 0.971 0.04 . 1 . . . A 1 THR HG23 . 30242 1 6 . 1 1 1 1 THR CA C 13 62.379 0.40 . 1 . . . A 1 THR CA . 30242 1 7 . 1 1 1 1 THR CB C 13 71.059 0.40 . 1 . . . A 1 THR CB . 30242 1 8 . 1 1 1 1 THR CG2 C 13 21.733 0.40 . 1 . . . A 1 THR CG2 . 30242 1 9 . 1 1 2 2 GLN HA H 1 4.086 0.04 . 1 . . . A 2 GLN HA . 30242 1 10 . 1 1 2 2 GLN HB2 H 1 0.132 0.04 . 2 . . . A 2 GLN HB2 . 30242 1 11 . 1 1 2 2 GLN HB3 H 1 0.841 0.04 . 2 . . . A 2 GLN HB3 . 30242 1 12 . 1 1 2 2 GLN HG2 H 1 1.715 0.04 . 2 . . . A 2 GLN HG2 . 30242 1 13 . 1 1 2 2 GLN HG3 H 1 1.715 0.04 . 2 . . . A 2 GLN HG3 . 30242 1 14 . 1 1 2 2 GLN C C 13 173.066 0.40 . 1 . . . A 2 GLN C . 30242 1 15 . 1 1 2 2 GLN CA C 13 54.297 0.40 . 1 . . . A 2 GLN CA . 30242 1 16 . 1 1 2 2 GLN CB C 13 30.514 0.40 . 1 . . . A 2 GLN CB . 30242 1 17 . 1 1 2 2 GLN CG C 13 34.079 0.40 . 1 . . . A 2 GLN CG . 30242 1 18 . 1 1 3 3 THR H H 1 7.712 0.04 . 1 . . . A 3 THR H . 30242 1 19 . 1 1 3 3 THR HA H 1 5.452 0.04 . 1 . . . A 3 THR HA . 30242 1 20 . 1 1 3 3 THR HB H 1 3.703 0.04 . 1 . . . A 3 THR HB . 30242 1 21 . 1 1 3 3 THR HG21 H 1 0.908 0.04 . 1 . . . A 3 THR HG21 . 30242 1 22 . 1 1 3 3 THR HG22 H 1 0.908 0.04 . 1 . . . A 3 THR HG22 . 30242 1 23 . 1 1 3 3 THR HG23 H 1 0.908 0.04 . 1 . . . A 3 THR HG23 . 30242 1 24 . 1 1 3 3 THR C C 13 173.133 0.40 . 1 . . . A 3 THR C . 30242 1 25 . 1 1 3 3 THR CA C 13 60.232 0.40 . 1 . . . A 3 THR CA . 30242 1 26 . 1 1 3 3 THR CB C 13 71.752 0.40 . 1 . . . A 3 THR CB . 30242 1 27 . 1 1 3 3 THR CG2 C 13 20.297 0.40 . 1 . . . A 3 THR CG2 . 30242 1 28 . 1 1 3 3 THR N N 15 112.539 0.40 . 1 . . . A 3 THR N . 30242 1 29 . 1 1 4 4 GLN H H 1 9.109 0.04 . 1 . . . A 4 GLN H . 30242 1 30 . 1 1 4 4 GLN HA H 1 4.428 0.04 . 1 . . . A 4 GLN HA . 30242 1 31 . 1 1 4 4 GLN HB2 H 1 1.885 0.04 . 2 . . . A 4 GLN HB2 . 30242 1 32 . 1 1 4 4 GLN HB3 H 1 2.132 0.04 . 2 . . . A 4 GLN HB3 . 30242 1 33 . 1 1 4 4 GLN HG2 H 1 1.964 0.04 . 2 . . . A 4 GLN HG2 . 30242 1 34 . 1 1 4 4 GLN HG3 H 1 2.120 0.04 . 2 . . . A 4 GLN HG3 . 30242 1 35 . 1 1 4 4 GLN C C 13 173.066 0.40 . 1 . . . A 4 GLN C . 30242 1 36 . 1 1 4 4 GLN CA C 13 55.422 0.40 . 1 . . . A 4 GLN CA . 30242 1 37 . 1 1 4 4 GLN CB C 13 32.661 0.40 . 1 . . . A 4 GLN CB . 30242 1 38 . 1 1 4 4 GLN CG C 13 34.025 0.40 . 1 . . . A 4 GLN CG . 30242 1 39 . 1 1 4 4 GLN N N 15 125.603 0.40 . 1 . . . A 4 GLN N . 30242 1 40 . 1 1 5 5 GLU H H 1 8.268 0.04 . 1 . . . A 5 GLU H . 30242 1 41 . 1 1 5 5 GLU HA H 1 5.263 0.04 . 1 . . . A 5 GLU HA . 30242 1 42 . 1 1 5 5 GLU HB2 H 1 1.760 0.04 . 2 . . . A 5 GLU HB2 . 30242 1 43 . 1 1 5 5 GLU HB3 H 1 1.760 0.04 . 2 . . . A 5 GLU HB3 . 30242 1 44 . 1 1 5 5 GLU HG2 H 1 1.966 0.04 . 2 . . . A 5 GLU HG2 . 30242 1 45 . 1 1 5 5 GLU HG3 H 1 2.076 0.04 . 2 . . . A 5 GLU HG3 . 30242 1 46 . 1 1 5 5 GLU C C 13 175.087 0.40 . 1 . . . A 5 GLU C . 30242 1 47 . 1 1 5 5 GLU CA C 13 54.836 0.40 . 1 . . . A 5 GLU CA . 30242 1 48 . 1 1 5 5 GLU CB C 13 32.907 0.40 . 1 . . . A 5 GLU CB . 30242 1 49 . 1 1 5 5 GLU CG C 13 37.064 0.40 . 1 . . . A 5 GLU CG . 30242 1 50 . 1 1 5 5 GLU N N 15 123.204 0.40 . 1 . . . A 5 GLU N . 30242 1 51 . 1 1 6 6 PHE H H 1 9.310 0.04 . 1 . . . A 6 PHE H . 30242 1 52 . 1 1 6 6 PHE HA H 1 4.870 0.04 . 1 . . . A 6 PHE HA . 30242 1 53 . 1 1 6 6 PHE HB2 H 1 2.727 0.04 . 2 . . . A 6 PHE HB2 . 30242 1 54 . 1 1 6 6 PHE HB3 H 1 3.349 0.04 . 2 . . . A 6 PHE HB3 . 30242 1 55 . 1 1 6 6 PHE HD1 H 1 7.156 0.04 . 3 . . . A 6 PHE HD1 . 30242 1 56 . 1 1 6 6 PHE HD2 H 1 7.156 0.04 . 3 . . . A 6 PHE HD2 . 30242 1 57 . 1 1 6 6 PHE HE1 H 1 7.091 0.04 . 3 . . . A 6 PHE HE1 . 30242 1 58 . 1 1 6 6 PHE HE2 H 1 7.091 0.04 . 3 . . . A 6 PHE HE2 . 30242 1 59 . 1 1 6 6 PHE HZ H 1 6.995 0.04 . 1 . . . A 6 PHE HZ . 30242 1 60 . 1 1 6 6 PHE CA C 13 56.736 0.40 . 1 . . . A 6 PHE CA . 30242 1 61 . 1 1 6 6 PHE CB C 13 44.285 0.40 . 1 . . . A 6 PHE CB . 30242 1 62 . 1 1 6 6 PHE CD1 C 13 132.101 0.40 . 3 . . . A 6 PHE CD1 . 30242 1 63 . 1 1 6 6 PHE CD2 C 13 132.104 0.40 . 3 . . . A 6 PHE CD2 . 30242 1 64 . 1 1 6 6 PHE CE1 C 13 130.943 0.40 . 3 . . . A 6 PHE CE1 . 30242 1 65 . 1 1 6 6 PHE CE2 C 13 130.943 0.40 . 3 . . . A 6 PHE CE2 . 30242 1 66 . 1 1 6 6 PHE CZ C 13 129.785 0.40 . 1 . . . A 6 PHE CZ . 30242 1 67 . 1 1 6 6 PHE N N 15 119.712 0.40 . 1 . . . A 6 PHE N . 30242 1 68 . 1 1 9 9 GLU HA H 1 2.066 0.04 . 1 . . . A 9 GLU HA . 30242 1 69 . 1 1 9 9 GLU HB2 H 1 0.696 0.04 . 2 . . . A 9 GLU HB2 . 30242 1 70 . 1 1 9 9 GLU HB3 H 1 1.150 0.04 . 2 . . . A 9 GLU HB3 . 30242 1 71 . 1 1 9 9 GLU HG2 H 1 1.511 0.04 . 2 . . . A 9 GLU HG2 . 30242 1 72 . 1 1 9 9 GLU HG3 H 1 1.511 0.04 . 2 . . . A 9 GLU HG3 . 30242 1 73 . 1 1 9 9 GLU C C 13 177.278 0.40 . 1 . . . A 9 GLU C . 30242 1 74 . 1 1 9 9 GLU CA C 13 58.497 0.40 . 1 . . . A 9 GLU CA . 30242 1 75 . 1 1 9 9 GLU CB C 13 29.258 0.40 . 1 . . . A 9 GLU CB . 30242 1 76 . 1 1 9 9 GLU CG C 13 35.670 0.40 . 1 . . . A 9 GLU CG . 30242 1 77 . 1 1 10 10 GLU H H 1 8.242 0.04 . 1 . . . A 10 GLU H . 30242 1 78 . 1 1 10 10 GLU HA H 1 3.554 0.04 . 1 . . . A 10 GLU HA . 30242 1 79 . 1 1 10 10 GLU HB2 H 1 1.755 0.04 . 2 . . . A 10 GLU HB2 . 30242 1 80 . 1 1 10 10 GLU HB3 H 1 1.900 0.04 . 2 . . . A 10 GLU HB3 . 30242 1 81 . 1 1 10 10 GLU HG2 H 1 2.042 0.04 . 2 . . . A 10 GLU HG2 . 30242 1 82 . 1 1 10 10 GLU HG3 H 1 2.042 0.04 . 2 . . . A 10 GLU HG3 . 30242 1 83 . 1 1 10 10 GLU C C 13 179.839 0.40 . 1 . . . A 10 GLU C . 30242 1 84 . 1 1 10 10 GLU CA C 13 60.184 0.40 . 1 . . . A 10 GLU CA . 30242 1 85 . 1 1 10 10 GLU CB C 13 28.504 0.40 . 1 . . . A 10 GLU CB . 30242 1 86 . 1 1 10 10 GLU CG C 13 36.340 0.40 . 1 . . . A 10 GLU CG . 30242 1 87 . 1 1 10 10 GLU N N 15 118.739 0.40 . 1 . . . A 10 GLU N . 30242 1 88 . 1 1 11 11 GLU H H 1 7.966 0.04 . 1 . . . A 11 GLU H . 30242 1 89 . 1 1 11 11 GLU HA H 1 3.615 0.04 . 1 . . . A 11 GLU HA . 30242 1 90 . 1 1 11 11 GLU HB2 H 1 1.792 0.04 . 2 . . . A 11 GLU HB2 . 30242 1 91 . 1 1 11 11 GLU HB3 H 1 1.792 0.04 . 2 . . . A 11 GLU HB3 . 30242 1 92 . 1 1 11 11 GLU HG2 H 1 2.146 0.04 . 2 . . . A 11 GLU HG2 . 30242 1 93 . 1 1 11 11 GLU HG3 H 1 2.394 0.04 . 2 . . . A 11 GLU HG3 . 30242 1 94 . 1 1 11 11 GLU C C 13 178.558 0.40 . 1 . . . A 11 GLU C . 30242 1 95 . 1 1 11 11 GLU CA C 13 59.011 0.40 . 1 . . . A 11 GLU CA . 30242 1 96 . 1 1 11 11 GLU CB C 13 30.083 0.40 . 1 . . . A 11 GLU CB . 30242 1 97 . 1 1 11 11 GLU CG C 13 37.339 0.40 . 1 . . . A 11 GLU CG . 30242 1 98 . 1 1 11 11 GLU N N 15 118.264 0.40 . 1 . . . A 11 GLU N . 30242 1 99 . 1 1 12 12 ALA H H 1 6.558 0.04 . 1 . . . A 12 ALA H . 30242 1 100 . 1 1 12 12 ALA HA H 1 2.877 0.04 . 1 . . . A 12 ALA HA . 30242 1 101 . 1 1 12 12 ALA HB1 H 1 1.047 0.04 . 1 . . . A 12 ALA HB1 . 30242 1 102 . 1 1 12 12 ALA HB2 H 1 1.047 0.04 . 1 . . . A 12 ALA HB2 . 30242 1 103 . 1 1 12 12 ALA HB3 H 1 1.047 0.04 . 1 . . . A 12 ALA HB3 . 30242 1 104 . 1 1 12 12 ALA CA C 13 54.286 0.40 . 1 . . . A 12 ALA CA . 30242 1 105 . 1 1 12 12 ALA CB C 13 18.000 0.40 . 1 . . . A 12 ALA CB . 30242 1 106 . 1 1 12 12 ALA N N 15 121.945 0.40 . 1 . . . A 12 ALA N . 30242 1 107 . 1 1 13 13 ARG H H 1 8.348 0.04 . 1 . . . A 13 ARG H . 30242 1 108 . 1 1 13 13 ARG HA H 1 3.991 0.04 . 1 . . . A 13 ARG HA . 30242 1 109 . 1 1 13 13 ARG HB2 H 1 1.635 0.04 . 2 . . . A 13 ARG HB2 . 30242 1 110 . 1 1 13 13 ARG HB3 H 1 1.747 0.04 . 2 . . . A 13 ARG HB3 . 30242 1 111 . 1 1 13 13 ARG HG2 H 1 1.527 0.04 . 2 . . . A 13 ARG HG2 . 30242 1 112 . 1 1 13 13 ARG HG3 H 1 1.527 0.04 . 2 . . . A 13 ARG HG3 . 30242 1 113 . 1 1 13 13 ARG HD2 H 1 2.883 0.04 . 2 . . . A 13 ARG HD2 . 30242 1 114 . 1 1 13 13 ARG HD3 H 1 2.976 0.04 . 2 . . . A 13 ARG HD3 . 30242 1 115 . 1 1 13 13 ARG C C 13 179.603 0.40 . 1 . . . A 13 ARG C . 30242 1 116 . 1 1 13 13 ARG CA C 13 56.953 0.40 . 1 . . . A 13 ARG CA . 30242 1 117 . 1 1 13 13 ARG CB C 13 28.396 0.40 . 1 . . . A 13 ARG CB . 30242 1 118 . 1 1 13 13 ARG CG C 13 26.733 0.40 . 1 . . . A 13 ARG CG . 30242 1 119 . 1 1 13 13 ARG CD C 13 42.358 0.40 . 1 . . . A 13 ARG CD . 30242 1 120 . 1 1 13 13 ARG N N 15 115.390 0.40 . 1 . . . A 13 ARG N . 30242 1 121 . 1 1 14 14 LYS H H 1 7.643 0.04 . 1 . . . A 14 LYS H . 30242 1 122 . 1 1 14 14 LYS HA H 1 3.801 0.04 . 1 . . . A 14 LYS HA . 30242 1 123 . 1 1 14 14 LYS HB2 H 1 1.642 0.04 . 2 . . . A 14 LYS HB2 . 30242 1 124 . 1 1 14 14 LYS HB3 H 1 1.676 0.04 . 2 . . . A 14 LYS HB3 . 30242 1 125 . 1 1 14 14 LYS HG2 H 1 1.181 0.04 . 2 . . . A 14 LYS HG2 . 30242 1 126 . 1 1 14 14 LYS HG3 H 1 1.383 0.04 . 2 . . . A 14 LYS HG3 . 30242 1 127 . 1 1 14 14 LYS HD2 H 1 1.510 0.04 . 2 . . . A 14 LYS HD2 . 30242 1 128 . 1 1 14 14 LYS HD3 H 1 1.510 0.04 . 2 . . . A 14 LYS HD3 . 30242 1 129 . 1 1 14 14 LYS HE2 H 1 2.786 0.04 . 2 . . . A 14 LYS HE2 . 30242 1 130 . 1 1 14 14 LYS HE3 H 1 2.786 0.04 . 2 . . . A 14 LYS HE3 . 30242 1 131 . 1 1 14 14 LYS C C 13 178.457 0.40 . 1 . . . A 14 LYS C . 30242 1 132 . 1 1 14 14 LYS CA C 13 59.717 0.40 . 1 . . . A 14 LYS CA . 30242 1 133 . 1 1 14 14 LYS CB C 13 32.153 0.40 . 1 . . . A 14 LYS CB . 30242 1 134 . 1 1 14 14 LYS CG C 13 25.056 0.40 . 1 . . . A 14 LYS CG . 30242 1 135 . 1 1 14 14 LYS CD C 13 29.341 0.40 . 1 . . . A 14 LYS CD . 30242 1 136 . 1 1 14 14 LYS CE C 13 41.927 0.40 . 1 . . . A 14 LYS CE . 30242 1 137 . 1 1 14 14 LYS N N 15 122.492 0.40 . 1 . . . A 14 LYS N . 30242 1 138 . 1 1 15 15 ALA H H 1 7.071 0.04 . 1 . . . A 15 ALA H . 30242 1 139 . 1 1 15 15 ALA HA H 1 3.894 0.04 . 1 . . . A 15 ALA HA . 30242 1 140 . 1 1 15 15 ALA HB1 H 1 1.181 0.04 . 1 . . . A 15 ALA HB1 . 30242 1 141 . 1 1 15 15 ALA HB2 H 1 1.181 0.04 . 1 . . . A 15 ALA HB2 . 30242 1 142 . 1 1 15 15 ALA HB3 H 1 1.181 0.04 . 1 . . . A 15 ALA HB3 . 30242 1 143 . 1 1 15 15 ALA C C 13 179.400 0.40 . 1 . . . A 15 ALA C . 30242 1 144 . 1 1 15 15 ALA CA C 13 54.764 0.40 . 1 . . . A 15 ALA CA . 30242 1 145 . 1 1 15 15 ALA CB C 13 17.892 0.40 . 1 . . . A 15 ALA CB . 30242 1 146 . 1 1 15 15 ALA N N 15 122.040 0.40 . 1 . . . A 15 ALA N . 30242 1 147 . 1 1 16 16 GLU H H 1 8.246 0.04 . 1 . . . A 16 GLU H . 30242 1 148 . 1 1 16 16 GLU HA H 1 3.505 0.04 . 1 . . . A 16 GLU HA . 30242 1 149 . 1 1 16 16 GLU HB2 H 1 1.705 0.04 . 2 . . . A 16 GLU HB2 . 30242 1 150 . 1 1 16 16 GLU HB3 H 1 2.248 0.04 . 2 . . . A 16 GLU HB3 . 30242 1 151 . 1 1 16 16 GLU HG2 H 1 1.912 0.04 . 2 . . . A 16 GLU HG2 . 30242 1 152 . 1 1 16 16 GLU HG3 H 1 1.912 0.04 . 2 . . . A 16 GLU HG3 . 30242 1 153 . 1 1 16 16 GLU C C 13 177.177 0.40 . 1 . . . A 16 GLU C . 30242 1 154 . 1 1 16 16 GLU CA C 13 59.538 0.40 . 1 . . . A 16 GLU CA . 30242 1 155 . 1 1 16 16 GLU CB C 13 29.605 0.40 . 1 . . . A 16 GLU CB . 30242 1 156 . 1 1 16 16 GLU CG C 13 35.419 0.40 . 1 . . . A 16 GLU CG . 30242 1 157 . 1 1 16 16 GLU N N 15 118.311 0.40 . 1 . . . A 16 GLU N . 30242 1 158 . 1 1 17 17 LYS H H 1 7.740 0.04 . 1 . . . A 17 LYS H . 30242 1 159 . 1 1 17 17 LYS HA H 1 3.722 0.04 . 1 . . . A 17 LYS HA . 30242 1 160 . 1 1 17 17 LYS HB2 H 1 1.764 0.04 . 2 . . . A 17 LYS HB2 . 30242 1 161 . 1 1 17 17 LYS HB3 H 1 1.764 0.04 . 2 . . . A 17 LYS HB3 . 30242 1 162 . 1 1 17 17 LYS HG2 H 1 1.249 0.04 . 2 . . . A 17 LYS HG2 . 30242 1 163 . 1 1 17 17 LYS HG3 H 1 1.437 0.04 . 2 . . . A 17 LYS HG3 . 30242 1 164 . 1 1 17 17 LYS HD2 H 1 1.513 0.04 . 2 . . . A 17 LYS HD2 . 30242 1 165 . 1 1 17 17 LYS HD3 H 1 1.513 0.04 . 2 . . . A 17 LYS HD3 . 30242 1 166 . 1 1 17 17 LYS HE2 H 1 2.809 0.04 . 2 . . . A 17 LYS HE2 . 30242 1 167 . 1 1 17 17 LYS HE3 H 1 2.809 0.04 . 2 . . . A 17 LYS HE3 . 30242 1 168 . 1 1 17 17 LYS C C 13 179.367 0.40 . 1 . . . A 17 LYS C . 30242 1 169 . 1 1 17 17 LYS CA C 13 59.747 0.40 . 1 . . . A 17 LYS CA . 30242 1 170 . 1 1 17 17 LYS CB C 13 32.248 0.40 . 1 . . . A 17 LYS CB . 30242 1 171 . 1 1 17 17 LYS CG C 13 25.029 0.40 . 1 . . . A 17 LYS CG . 30242 1 172 . 1 1 17 17 LYS CD C 13 29.297 0.40 . 1 . . . A 17 LYS CD . 30242 1 173 . 1 1 17 17 LYS CE C 13 41.867 0.40 . 1 . . . A 17 LYS CE . 30242 1 174 . 1 1 17 17 LYS N N 15 117.765 0.40 . 1 . . . A 17 LYS N . 30242 1 175 . 1 1 18 18 GLU H H 1 7.448 0.04 . 1 . . . A 18 GLU H . 30242 1 176 . 1 1 18 18 GLU HA H 1 3.850 0.04 . 1 . . . A 18 GLU HA . 30242 1 177 . 1 1 18 18 GLU HB2 H 1 1.878 0.04 . 2 . . . A 18 GLU HB2 . 30242 1 178 . 1 1 18 18 GLU HB3 H 1 1.878 0.04 . 2 . . . A 18 GLU HB3 . 30242 1 179 . 1 1 18 18 GLU HG2 H 1 2.181 0.04 . 2 . . . A 18 GLU HG2 . 30242 1 180 . 1 1 18 18 GLU HG3 H 1 2.181 0.04 . 2 . . . A 18 GLU HG3 . 30242 1 181 . 1 1 18 18 GLU C C 13 179.299 0.40 . 1 . . . A 18 GLU C . 30242 1 182 . 1 1 18 18 GLU CA C 13 58.832 0.40 . 1 . . . A 18 GLU CA . 30242 1 183 . 1 1 18 18 GLU CB C 13 29.066 0.40 . 1 . . . A 18 GLU CB . 30242 1 184 . 1 1 18 18 GLU CG C 13 35.622 0.40 . 1 . . . A 18 GLU CG . 30242 1 185 . 1 1 18 18 GLU N N 15 118.620 0.40 . 1 . . . A 18 GLU N . 30242 1 186 . 1 1 19 19 LEU H H 1 7.970 0.04 . 1 . . . A 19 LEU H . 30242 1 187 . 1 1 19 19 LEU HA H 1 3.725 0.04 . 1 . . . A 19 LEU HA . 30242 1 188 . 1 1 19 19 LEU HB2 H 1 0.607 0.04 . 2 . . . A 19 LEU HB2 . 30242 1 189 . 1 1 19 19 LEU HB3 H 1 1.521 0.04 . 2 . . . A 19 LEU HB3 . 30242 1 190 . 1 1 19 19 LEU HG H 1 1.146 0.04 . 1 . . . A 19 LEU HG . 30242 1 191 . 1 1 19 19 LEU HD11 H 1 -0.284 0.04 . 2 . . . A 19 LEU HD11 . 30242 1 192 . 1 1 19 19 LEU HD12 H 1 -0.284 0.04 . 2 . . . A 19 LEU HD12 . 30242 1 193 . 1 1 19 19 LEU HD13 H 1 -0.284 0.04 . 2 . . . A 19 LEU HD13 . 30242 1 194 . 1 1 19 19 LEU HD21 H 1 -0.276 0.04 . 2 . . . A 19 LEU HD21 . 30242 1 195 . 1 1 19 19 LEU HD22 H 1 -0.276 0.04 . 2 . . . A 19 LEU HD22 . 30242 1 196 . 1 1 19 19 LEU HD23 H 1 -0.276 0.04 . 2 . . . A 19 LEU HD23 . 30242 1 197 . 1 1 19 19 LEU C C 13 179.872 0.40 . 1 . . . A 19 LEU C . 30242 1 198 . 1 1 19 19 LEU CA C 13 57.317 0.40 . 1 . . . A 19 LEU CA . 30242 1 199 . 1 1 19 19 LEU CB C 13 42.615 0.40 . 1 . . . A 19 LEU CB . 30242 1 200 . 1 1 19 19 LEU CG C 13 26.398 0.40 . 1 . . . A 19 LEU CG . 30242 1 201 . 1 1 19 19 LEU CD1 C 13 25.489 0.40 . 2 . . . A 19 LEU CD1 . 30242 1 202 . 1 1 19 19 LEU CD2 C 13 20.979 0.40 . 2 . . . A 19 LEU CD2 . 30242 1 203 . 1 1 19 19 LEU N N 15 120.425 0.40 . 1 . . . A 19 LEU N . 30242 1 204 . 1 1 20 20 ARG H H 1 8.336 0.04 . 1 . . . A 20 ARG H . 30242 1 205 . 1 1 20 20 ARG HA H 1 4.038 0.04 . 1 . . . A 20 ARG HA . 30242 1 206 . 1 1 20 20 ARG HG2 H 1 1.590 0.04 . 2 . . . A 20 ARG HG2 . 30242 1 207 . 1 1 20 20 ARG HG3 H 1 1.766 0.04 . 2 . . . A 20 ARG HG3 . 30242 1 208 . 1 1 20 20 ARG HD2 H 1 3.127 0.04 . 2 . . . A 20 ARG HD2 . 30242 1 209 . 1 1 20 20 ARG HD3 H 1 3.127 0.04 . 2 . . . A 20 ARG HD3 . 30242 1 210 . 1 1 20 20 ARG CA C 13 59.298 0.40 . 1 . . . A 20 ARG CA . 30242 1 211 . 1 1 20 20 ARG CG C 13 28.289 0.40 . 1 . . . A 20 ARG CG . 30242 1 212 . 1 1 20 20 ARG CD C 13 42.992 0.40 . 1 . . . A 20 ARG CD . 30242 1 213 . 1 1 20 20 ARG N N 15 119.135 0.40 . 1 . . . A 20 ARG N . 30242 1 214 . 1 1 21 21 LYS HA H 1 4.009 0.04 . 1 . . . A 21 LYS HA . 30242 1 215 . 1 1 21 21 LYS HB2 H 1 1.858 0.04 . 2 . . . A 21 LYS HB2 . 30242 1 216 . 1 1 21 21 LYS HB3 H 1 1.858 0.04 . 2 . . . A 21 LYS HB3 . 30242 1 217 . 1 1 21 21 LYS HG2 H 1 1.366 0.04 . 2 . . . A 21 LYS HG2 . 30242 1 218 . 1 1 21 21 LYS HG3 H 1 1.519 0.04 . 2 . . . A 21 LYS HG3 . 30242 1 219 . 1 1 21 21 LYS HD2 H 1 1.528 0.04 . 2 . . . A 21 LYS HD2 . 30242 1 220 . 1 1 21 21 LYS HD3 H 1 1.573 0.04 . 2 . . . A 21 LYS HD3 . 30242 1 221 . 1 1 21 21 LYS HE2 H 1 2.808 0.04 . 2 . . . A 21 LYS HE2 . 30242 1 222 . 1 1 21 21 LYS HE3 H 1 2.848 0.04 . 2 . . . A 21 LYS HE3 . 30242 1 223 . 1 1 21 21 LYS CA C 13 58.916 0.40 . 1 . . . A 21 LYS CA . 30242 1 224 . 1 1 21 21 LYS CB C 13 32.129 0.40 . 1 . . . A 21 LYS CB . 30242 1 225 . 1 1 21 21 LYS CG C 13 25.035 0.40 . 1 . . . A 21 LYS CG . 30242 1 226 . 1 1 21 21 LYS CD C 13 29.330 0.40 . 1 . . . A 21 LYS CD . 30242 1 227 . 1 1 21 21 LYS CE C 13 41.879 0.40 . 1 . . . A 21 LYS CE . 30242 1 228 . 1 1 25 25 ARG HA H 1 4.366 0.04 . 1 . . . A 25 ARG HA . 30242 1 229 . 1 1 25 25 ARG HB2 H 1 1.765 0.04 . 2 . . . A 25 ARG HB2 . 30242 1 230 . 1 1 25 25 ARG HB3 H 1 1.860 0.04 . 2 . . . A 25 ARG HB3 . 30242 1 231 . 1 1 25 25 ARG HG2 H 1 1.500 0.04 . 2 . . . A 25 ARG HG2 . 30242 1 232 . 1 1 25 25 ARG HG3 H 1 1.637 0.04 . 2 . . . A 25 ARG HG3 . 30242 1 233 . 1 1 25 25 ARG HD2 H 1 3.136 0.04 . 2 . . . A 25 ARG HD2 . 30242 1 234 . 1 1 25 25 ARG HD3 H 1 3.136 0.04 . 2 . . . A 25 ARG HD3 . 30242 1 235 . 1 1 25 25 ARG C C 13 175.424 0.40 . 1 . . . A 25 ARG C . 30242 1 236 . 1 1 25 25 ARG CA C 13 56.349 0.40 . 1 . . . A 25 ARG CA . 30242 1 237 . 1 1 25 25 ARG CB C 13 30.059 0.40 . 1 . . . A 25 ARG CB . 30242 1 238 . 1 1 25 25 ARG CG C 13 27.050 0.40 . 1 . . . A 25 ARG CG . 30242 1 239 . 1 1 25 25 ARG CD C 13 43.303 0.40 . 1 . . . A 25 ARG CD . 30242 1 240 . 1 1 26 26 VAL H H 1 8.099 0.04 . 1 . . . A 26 VAL H . 30242 1 241 . 1 1 26 26 VAL HA H 1 5.183 0.04 . 1 . . . A 26 VAL HA . 30242 1 242 . 1 1 26 26 VAL HB H 1 1.818 0.04 . 1 . . . A 26 VAL HB . 30242 1 243 . 1 1 26 26 VAL HG11 H 1 0.782 0.04 . 2 . . . A 26 VAL HG11 . 30242 1 244 . 1 1 26 26 VAL HG12 H 1 0.782 0.04 . 2 . . . A 26 VAL HG12 . 30242 1 245 . 1 1 26 26 VAL HG13 H 1 0.782 0.04 . 2 . . . A 26 VAL HG13 . 30242 1 246 . 1 1 26 26 VAL HG21 H 1 0.888 0.04 . 2 . . . A 26 VAL HG21 . 30242 1 247 . 1 1 26 26 VAL HG22 H 1 0.888 0.04 . 2 . . . A 26 VAL HG22 . 30242 1 248 . 1 1 26 26 VAL HG23 H 1 0.888 0.04 . 2 . . . A 26 VAL HG23 . 30242 1 249 . 1 1 26 26 VAL C C 13 174.885 0.40 . 1 . . . A 26 VAL C . 30242 1 250 . 1 1 26 26 VAL CA C 13 60.363 0.40 . 1 . . . A 26 VAL CA . 30242 1 251 . 1 1 26 26 VAL CB C 13 34.845 0.40 . 1 . . . A 26 VAL CB . 30242 1 252 . 1 1 26 26 VAL CG1 C 13 23.073 0.40 . 2 . . . A 26 VAL CG1 . 30242 1 253 . 1 1 26 26 VAL CG2 C 13 21.984 0.40 . 2 . . . A 26 VAL CG2 . 30242 1 254 . 1 1 26 26 VAL N N 15 124.415 0.40 . 1 . . . A 26 VAL N . 30242 1 255 . 1 1 27 27 THR H H 1 9.218 0.04 . 1 . . . A 27 THR H . 30242 1 256 . 1 1 27 27 THR HA H 1 4.633 0.04 . 1 . . . A 27 THR HA . 30242 1 257 . 1 1 27 27 THR HB H 1 3.907 0.04 . 1 . . . A 27 THR HB . 30242 1 258 . 1 1 27 27 THR HG21 H 1 1.127 0.04 . 1 . . . A 27 THR HG21 . 30242 1 259 . 1 1 27 27 THR HG22 H 1 1.127 0.04 . 1 . . . A 27 THR HG22 . 30242 1 260 . 1 1 27 27 THR HG23 H 1 1.127 0.04 . 1 . . . A 27 THR HG23 . 30242 1 261 . 1 1 27 27 THR C C 13 173.167 0.40 . 1 . . . A 27 THR C . 30242 1 262 . 1 1 27 27 THR CA C 13 61.320 0.40 . 1 . . . A 27 THR CA . 30242 1 263 . 1 1 27 27 THR CB C 13 71.525 0.40 . 1 . . . A 27 THR CB . 30242 1 264 . 1 1 27 27 THR CG2 C 13 21.529 0.40 . 1 . . . A 27 THR CG2 . 30242 1 265 . 1 1 27 27 THR N N 15 122.230 0.40 . 1 . . . A 27 THR N . 30242 1 266 . 1 1 28 28 VAL H H 1 8.854 0.04 . 1 . . . A 28 VAL H . 30242 1 267 . 1 1 28 28 VAL HA H 1 5.236 0.04 . 1 . . . A 28 VAL HA . 30242 1 268 . 1 1 28 28 VAL HB H 1 1.985 0.04 . 1 . . . A 28 VAL HB . 30242 1 269 . 1 1 28 28 VAL HG11 H 1 0.859 0.04 . 2 . . . A 28 VAL HG11 . 30242 1 270 . 1 1 28 28 VAL HG12 H 1 0.859 0.04 . 2 . . . A 28 VAL HG12 . 30242 1 271 . 1 1 28 28 VAL HG13 H 1 0.859 0.04 . 2 . . . A 28 VAL HG13 . 30242 1 272 . 1 1 28 28 VAL HG21 H 1 0.951 0.04 . 2 . . . A 28 VAL HG21 . 30242 1 273 . 1 1 28 28 VAL HG22 H 1 0.951 0.04 . 2 . . . A 28 VAL HG22 . 30242 1 274 . 1 1 28 28 VAL HG23 H 1 0.951 0.04 . 2 . . . A 28 VAL HG23 . 30242 1 275 . 1 1 28 28 VAL C C 13 175.795 0.40 . 1 . . . A 28 VAL C . 30242 1 276 . 1 1 28 28 VAL CA C 13 61.284 0.40 . 1 . . . A 28 VAL CA . 30242 1 277 . 1 1 28 28 VAL CB C 13 33.517 0.40 . 1 . . . A 28 VAL CB . 30242 1 278 . 1 1 28 28 VAL CG1 C 13 21.601 0.40 . 2 . . . A 28 VAL CG1 . 30242 1 279 . 1 1 28 28 VAL CG2 C 13 21.535 0.40 . 2 . . . A 28 VAL CG2 . 30242 1 280 . 1 1 28 28 VAL N N 15 127.741 0.40 . 1 . . . A 28 VAL N . 30242 1 281 . 1 1 29 29 THR H H 1 9.227 0.04 . 1 . . . A 29 THR H . 30242 1 282 . 1 1 29 29 THR HA H 1 4.620 0.04 . 1 . . . A 29 THR HA . 30242 1 283 . 1 1 29 29 THR HB H 1 3.984 0.04 . 1 . . . A 29 THR HB . 30242 1 284 . 1 1 29 29 THR HG21 H 1 1.041 0.04 . 1 . . . A 29 THR HG21 . 30242 1 285 . 1 1 29 29 THR HG22 H 1 1.041 0.04 . 1 . . . A 29 THR HG22 . 30242 1 286 . 1 1 29 29 THR HG23 H 1 1.041 0.04 . 1 . . . A 29 THR HG23 . 30242 1 287 . 1 1 29 29 THR CA C 13 59.729 0.40 . 1 . . . A 29 THR CA . 30242 1 288 . 1 1 29 29 THR CB C 13 71.896 0.40 . 1 . . . A 29 THR CB . 30242 1 289 . 1 1 29 29 THR CG2 C 13 22.415 0.40 . 1 . . . A 29 THR CG2 . 30242 1 290 . 1 1 29 29 THR N N 15 120.211 0.40 . 1 . . . A 29 THR N . 30242 1 291 . 1 1 31 31 GLU HA H 1 4.279 0.04 . 1 . . . A 31 GLU HA . 30242 1 292 . 1 1 31 31 GLU HG2 H 1 2.101 0.04 . 2 . . . A 31 GLU HG2 . 30242 1 293 . 1 1 31 31 GLU HG3 H 1 2.252 0.04 . 2 . . . A 31 GLU HG3 . 30242 1 294 . 1 1 31 31 GLU CA C 13 55.482 0.40 . 1 . . . A 31 GLU CA . 30242 1 295 . 1 1 31 31 GLU CG C 13 36.185 0.40 . 1 . . . A 31 GLU CG . 30242 1 296 . 1 1 33 33 GLY HA2 H 1 3.450 0.04 . 2 . . . A 33 GLY HA2 . 30242 1 297 . 1 1 33 33 GLY HA3 H 1 4.006 0.04 . 2 . . . A 33 GLY HA3 . 30242 1 298 . 1 1 33 33 GLY CA C 13 45.385 0.40 . 1 . . . A 33 GLY CA . 30242 1 299 . 1 1 36 36 ARG HA H 1 5.118 0.04 . 1 . . . A 36 ARG HA . 30242 1 300 . 1 1 36 36 ARG HB2 H 1 1.536 0.04 . 2 . . . A 36 ARG HB2 . 30242 1 301 . 1 1 36 36 ARG HB3 H 1 1.693 0.04 . 2 . . . A 36 ARG HB3 . 30242 1 302 . 1 1 36 36 ARG HG2 H 1 1.311 0.04 . 2 . . . A 36 ARG HG2 . 30242 1 303 . 1 1 36 36 ARG HG3 H 1 1.376 0.04 . 2 . . . A 36 ARG HG3 . 30242 1 304 . 1 1 36 36 ARG HD2 H 1 2.805 0.04 . 2 . . . A 36 ARG HD2 . 30242 1 305 . 1 1 36 36 ARG HD3 H 1 3.042 0.04 . 2 . . . A 36 ARG HD3 . 30242 1 306 . 1 1 36 36 ARG C C 13 174.649 0.40 . 1 . . . A 36 ARG C . 30242 1 307 . 1 1 36 36 ARG CA C 13 55.099 0.40 . 1 . . . A 36 ARG CA . 30242 1 308 . 1 1 36 36 ARG CB C 13 32.865 0.40 . 1 . . . A 36 ARG CB . 30242 1 309 . 1 1 36 36 ARG CG C 13 27.547 0.40 . 1 . . . A 36 ARG CG . 30242 1 310 . 1 1 36 36 ARG CD C 13 43.088 0.40 . 1 . . . A 36 ARG CD . 30242 1 311 . 1 1 37 37 VAL H H 1 9.265 0.04 . 1 . . . A 37 VAL H . 30242 1 312 . 1 1 37 37 VAL HA H 1 4.956 0.04 . 1 . . . A 37 VAL HA . 30242 1 313 . 1 1 37 37 VAL HB H 1 2.273 0.04 . 1 . . . A 37 VAL HB . 30242 1 314 . 1 1 37 37 VAL HG11 H 1 1.135 0.04 . 2 . . . A 37 VAL HG11 . 30242 1 315 . 1 1 37 37 VAL HG12 H 1 1.135 0.04 . 2 . . . A 37 VAL HG12 . 30242 1 316 . 1 1 37 37 VAL HG13 H 1 1.135 0.04 . 2 . . . A 37 VAL HG13 . 30242 1 317 . 1 1 37 37 VAL HG21 H 1 0.870 0.04 . 2 . . . A 37 VAL HG21 . 30242 1 318 . 1 1 37 37 VAL HG22 H 1 0.870 0.04 . 2 . . . A 37 VAL HG22 . 30242 1 319 . 1 1 37 37 VAL HG23 H 1 0.870 0.04 . 2 . . . A 37 VAL HG23 . 30242 1 320 . 1 1 37 37 VAL C C 13 174.784 0.40 . 1 . . . A 37 VAL C . 30242 1 321 . 1 1 37 37 VAL CA C 13 61.416 0.40 . 1 . . . A 37 VAL CA . 30242 1 322 . 1 1 37 37 VAL CB C 13 33.888 0.40 . 1 . . . A 37 VAL CB . 30242 1 323 . 1 1 37 37 VAL CG1 C 13 22.965 0.40 . 2 . . . A 37 VAL CG1 . 30242 1 324 . 1 1 37 37 VAL CG2 C 13 22.020 0.40 . 2 . . . A 37 VAL CG2 . 30242 1 325 . 1 1 37 37 VAL N N 15 127.408 0.40 . 1 . . . A 37 VAL N . 30242 1 326 . 1 1 38 38 THR H H 1 8.949 0.04 . 1 . . . A 38 THR H . 30242 1 327 . 1 1 38 38 THR HA H 1 5.524 0.04 . 1 . . . A 38 THR HA . 30242 1 328 . 1 1 38 38 THR HB H 1 3.850 0.04 . 1 . . . A 38 THR HB . 30242 1 329 . 1 1 38 38 THR HG21 H 1 1.058 0.04 . 1 . . . A 38 THR HG21 . 30242 1 330 . 1 1 38 38 THR HG22 H 1 1.058 0.04 . 1 . . . A 38 THR HG22 . 30242 1 331 . 1 1 38 38 THR HG23 H 1 1.058 0.04 . 1 . . . A 38 THR HG23 . 30242 1 332 . 1 1 38 38 THR C C 13 173.470 0.40 . 1 . . . A 38 THR C . 30242 1 333 . 1 1 38 38 THR CA C 13 61.105 0.40 . 1 . . . A 38 THR CA . 30242 1 334 . 1 1 38 38 THR CB C 13 71.310 0.40 . 1 . . . A 38 THR CB . 30242 1 335 . 1 1 38 38 THR CG2 C 13 21.469 0.40 . 1 . . . A 38 THR CG2 . 30242 1 336 . 1 1 38 38 THR N N 15 123.679 0.40 . 1 . . . A 38 THR N . 30242 1 337 . 1 1 39 39 TRP H H 1 9.052 0.04 . 1 . . . A 39 TRP H . 30242 1 338 . 1 1 39 39 TRP HA H 1 5.831 0.04 . 1 . . . A 39 TRP HA . 30242 1 339 . 1 1 39 39 TRP HB2 H 1 3.094 0.04 . 2 . . . A 39 TRP HB2 . 30242 1 340 . 1 1 39 39 TRP HB3 H 1 3.094 0.04 . 2 . . . A 39 TRP HB3 . 30242 1 341 . 1 1 39 39 TRP HD1 H 1 6.845 0.04 . 1 . . . A 39 TRP HD1 . 30242 1 342 . 1 1 39 39 TRP HE1 H 1 9.898 0.04 . 1 . . . A 39 TRP HE1 . 30242 1 343 . 1 1 39 39 TRP C C 13 172.830 0.40 . 1 . . . A 39 TRP C . 30242 1 344 . 1 1 39 39 TRP CA C 13 56.116 0.40 . 1 . . . A 39 TRP CA . 30242 1 345 . 1 1 39 39 TRP CB C 13 34.211 0.40 . 1 . . . A 39 TRP CB . 30242 1 346 . 1 1 39 39 TRP CD1 C 13 127.219 0.40 . 1 . . . A 39 TRP CD1 . 30242 1 347 . 1 1 39 39 TRP N N 15 125.674 0.40 . 1 . . . A 39 TRP N . 30242 1 348 . 1 1 39 39 TRP NE1 N 15 129.043 0.40 . 1 . . . A 39 TRP NE1 . 30242 1 349 . 1 1 40 40 ASP H H 1 8.139 0.04 . 1 . . . A 40 ASP H . 30242 1 350 . 1 1 40 40 ASP HA H 1 4.407 0.04 . 1 . . . A 40 ASP HA . 30242 1 351 . 1 1 40 40 ASP HB2 H 1 2.578 0.04 . 2 . . . A 40 ASP HB2 . 30242 1 352 . 1 1 40 40 ASP HB3 H 1 2.620 0.04 . 2 . . . A 40 ASP HB3 . 30242 1 353 . 1 1 40 40 ASP CA C 13 55.661 0.40 . 1 . . . A 40 ASP CA . 30242 1 354 . 1 1 40 40 ASP CB C 13 43.817 0.40 . 1 . . . A 40 ASP CB . 30242 1 355 . 1 1 40 40 ASP N N 15 123.822 0.40 . 1 . . . A 40 ASP N . 30242 1 stop_ save_