data_18519 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18519 _Entry.Title ; Retro Trp-cage peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-13 _Entry.Accession_date 2012-06-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 'Sreenivas Reddy' Bathula . . . 18519 2 Vladimir Sklenar . . . 18519 3 Lukas Zidek . . . 18519 4 Jiri Vondrasek . . . 18519 5 Jiri Vymetal . . . 18519 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18519 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 18519 retro . 18519 'Trp cage' . 18519 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18519 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 18519 '1H chemical shifts' 136 18519 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 . . 2013-12-05 2012-06-13 update author 'update assignments, etc.' 18519 1 . . 2012-07-13 2012-06-13 original author 'original release' 18519 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LUF 'BMRB Entry Tracking System' 18519 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18519 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'From a Structure to Disorder. Retro Operation on the Trp-cage Miniprotein Sequence Produces an Unstructured Molecule Capable of Folding Similar to the Original Only upon TFE Addition' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Protein Eng. Des. Sel.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jiri Vymetal . . . 18519 1 2 'Sreenivas Reddy' Bathula . . . 18519 1 3 Jiri Cerny . . . 18519 1 4 Radka Chaloupkova . . . 18519 1 5 Lukas Zidek . . . 18519 1 6 Vladimir Sklenar . . . 18519 1 7 Jiri Vondrasek . . . 18519 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18519 _Assembly.ID 1 _Assembly.Name 'Retro Trp-cage peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'Retro Trp-cage peptide' 1 $Retro_Trp-cage_peptide A . yes native no no . . . 18519 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Retro_Trp-cage_peptide _Entity.Sf_category entity _Entity.Sf_framecode Retro_Trp-cage_peptide _Entity.Entry_ID 18519 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Retro_Trp-cage_peptide _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 ; SPPPRGSSPGGDKLWQIYLN ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not presnet' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2171.435 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2LUF . "Retro Trp-cage Peptide" . . . . . 100.00 20 100.00 100.00 1.44e-04 . . . . 18519 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 18519 1 2 2 PRO . 18519 1 3 3 PRO . 18519 1 4 4 PRO . 18519 1 5 5 ARG . 18519 1 6 6 GLY . 18519 1 7 7 SER . 18519 1 8 8 SER . 18519 1 9 9 PRO . 18519 1 10 10 GLY . 18519 1 11 11 GLY . 18519 1 12 12 ASP . 18519 1 13 13 LYS . 18519 1 14 14 LEU . 18519 1 15 15 TRP . 18519 1 16 16 GLN . 18519 1 17 17 ILE . 18519 1 18 18 TYR . 18519 1 19 19 LEU . 18519 1 20 20 ASN . 18519 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 18519 1 . PRO 2 2 18519 1 . PRO 3 3 18519 1 . PRO 4 4 18519 1 . ARG 5 5 18519 1 . GLY 6 6 18519 1 . SER 7 7 18519 1 . SER 8 8 18519 1 . PRO 9 9 18519 1 . GLY 10 10 18519 1 . GLY 11 11 18519 1 . ASP 12 12 18519 1 . LYS 13 13 18519 1 . LEU 14 14 18519 1 . TRP 15 15 18519 1 . GLN 16 16 18519 1 . ILE 17 17 18519 1 . TYR 18 18 18519 1 . LEU 19 19 18519 1 . ASN 20 20 18519 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 18519 _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 $Retro_Trp-cage_peptide . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18519 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 18519 _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 $Retro_Trp-cage_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18519 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18519 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 H2O 'natural abundance' . . . . . . 60 . . % . . . . 18519 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18519 1 3 TFE '[U-99% 2H]' . . . . . . 30 . . % . . . . 18519 1 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 18519 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 18519 _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' 0.015 . M 18519 1 pH 7.0 . pH 18519 1 pressure 1 . atm 18519 1 temperature 275 . K 18519 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18519 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18519 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18519 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18519 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18519 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18519 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18519 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18519 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18519 3 'peak picking' 18519 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18519 _Software.ID 4 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18519 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18519 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18519 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18519 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18519 5 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 18519 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18519 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 18519 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 18519 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18519 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18519 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18519 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 18519 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 18519 1 H 1 water protons . . . . ppm 5.039 internal direct 1 . . . . . . . . . 18519 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 18519 _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 NOESY' . . . 18519 1 2 '2D 1H-1H TOCSY' . . . 18519 1 3 '2D 1H-13C HSQC' . . . 18519 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 SER HA H 1 4.109 . . 1 . . . A 1 SER HA . 18519 1 2 . 1 1 1 1 SER HB2 H 1 3.806 . . 2 . . . A 1 SER HB2 . 18519 1 3 . 1 1 1 1 SER HB3 H 1 3.894 . . 2 . . . A 1 SER HB3 . 18519 1 4 . 1 1 1 1 SER CA C 13 56.679 . . 1 . . . A 1 SER CA . 18519 1 5 . 1 1 1 1 SER CB C 13 62.688 . . 1 . . . A 1 SER CB . 18519 1 6 . 1 1 2 2 PRO HA H 1 4.582 . . 1 . . . A 2 PRO HA . 18519 1 7 . 1 1 2 2 PRO HB2 H 1 1.723 . . 1 . . . A 2 PRO HB2 . 18519 1 8 . 1 1 2 2 PRO HB3 H 1 2.194 . . 1 . . . A 2 PRO HB3 . 18519 1 9 . 1 1 2 2 PRO HG2 H 1 1.783 . . 1 . . . A 2 PRO HG2 . 18519 1 10 . 1 1 2 2 PRO HG3 H 1 1.783 . . 1 . . . A 2 PRO HG3 . 18519 1 11 . 1 1 2 2 PRO HD2 H 1 3.343 . . 2 . . . A 2 PRO HD2 . 18519 1 12 . 1 1 2 2 PRO HD3 H 1 3.495 . . 2 . . . A 2 PRO HD3 . 18519 1 13 . 1 1 2 2 PRO CA C 13 61.587 . . 1 . . . A 2 PRO CA . 18519 1 14 . 1 1 2 2 PRO CB C 13 30.152 . . 1 . . . A 2 PRO CB . 18519 1 15 . 1 1 2 2 PRO CG C 13 27.121 . . 1 . . . A 2 PRO CG . 18519 1 16 . 1 1 2 2 PRO CD C 13 50.157 . . 1 . . . A 2 PRO CD . 18519 1 17 . 1 1 3 3 PRO HA H 1 4.627 . . 1 . . . A 3 PRO HA . 18519 1 18 . 1 1 3 3 PRO HB2 H 1 1.873 . . 1 . . . A 3 PRO HB2 . 18519 1 19 . 1 1 3 3 PRO HB3 H 1 2.277 . . 1 . . . A 3 PRO HB3 . 18519 1 20 . 1 1 3 3 PRO HG2 H 1 1.990 . . 1 . . . A 3 PRO HG2 . 18519 1 21 . 1 1 3 3 PRO HG3 H 1 1.990 . . 1 . . . A 3 PRO HG3 . 18519 1 22 . 1 1 3 3 PRO HD2 H 1 3.454 . . 2 . . . A 3 PRO HD2 . 18519 1 23 . 1 1 3 3 PRO HD3 H 1 3.692 . . 2 . . . A 3 PRO HD3 . 18519 1 24 . 1 1 3 3 PRO CA C 13 61.315 . . 1 . . . A 3 PRO CA . 18519 1 25 . 1 1 3 3 PRO CB C 13 30.450 . . 1 . . . A 3 PRO CB . 18519 1 26 . 1 1 3 3 PRO CG C 13 27.128 . . 1 . . . A 3 PRO CG . 18519 1 27 . 1 1 3 3 PRO CD C 13 49.965 . . 1 . . . A 3 PRO CD . 18519 1 28 . 1 1 4 4 PRO HA H 1 4.407 . . 1 . . . A 4 PRO HA . 18519 1 29 . 1 1 4 4 PRO HB2 H 1 1.858 . . 1 . . . A 4 PRO HB2 . 18519 1 30 . 1 1 4 4 PRO HB3 H 1 2.281 . . 1 . . . A 4 PRO HB3 . 18519 1 31 . 1 1 4 4 PRO HG2 H 1 1.999 . . 1 . . . A 4 PRO HG2 . 18519 1 32 . 1 1 4 4 PRO HG3 H 1 1.999 . . 1 . . . A 4 PRO HG3 . 18519 1 33 . 1 1 4 4 PRO HD2 H 1 3.527 . . 2 . . . A 4 PRO HD2 . 18519 1 34 . 1 1 4 4 PRO HD3 H 1 3.742 . . 2 . . . A 4 PRO HD3 . 18519 1 35 . 1 1 4 4 PRO CA C 13 62.871 . . 1 . . . A 4 PRO CA . 18519 1 36 . 1 1 4 4 PRO CB C 13 31.820 . . 1 . . . A 4 PRO CB . 18519 1 37 . 1 1 4 4 PRO CG C 13 27.350 . . 1 . . . A 4 PRO CG . 18519 1 38 . 1 1 4 4 PRO CD C 13 50.173 . . 1 . . . A 4 PRO CD . 18519 1 39 . 1 1 5 5 ARG H H 1 8.457 . . 1 . . . A 5 ARG H . 18519 1 40 . 1 1 5 5 ARG HA H 1 4.174 . . 1 . . . A 5 ARG HA . 18519 1 41 . 1 1 5 5 ARG HB2 H 1 1.575 . . 2 . . . A 5 ARG HB2 . 18519 1 42 . 1 1 5 5 ARG HB3 H 1 1.721 . . 2 . . . A 5 ARG HB3 . 18519 1 43 . 1 1 5 5 ARG HG2 H 1 1.473 . . 1 . . . A 5 ARG HG2 . 18519 1 44 . 1 1 5 5 ARG HG3 H 1 1.473 . . 1 . . . A 5 ARG HG3 . 18519 1 45 . 1 1 5 5 ARG HD2 H 1 2.974 . . 1 . . . A 5 ARG HD2 . 18519 1 46 . 1 1 5 5 ARG HD3 H 1 2.974 . . 1 . . . A 5 ARG HD3 . 18519 1 47 . 1 1 5 5 ARG HE H 1 7.139 . . 1 . . . A 5 ARG HE . 18519 1 48 . 1 1 5 5 ARG CA C 13 56.864 . . 1 . . . A 5 ARG CA . 18519 1 49 . 1 1 5 5 ARG CB C 13 30.458 . . 1 . . . A 5 ARG CB . 18519 1 50 . 1 1 5 5 ARG CG C 13 26.816 . . 1 . . . A 5 ARG CG . 18519 1 51 . 1 1 5 5 ARG CD C 13 43.052 . . 1 . . . A 5 ARG CD . 18519 1 52 . 1 1 6 6 GLY H H 1 9.032 . . 1 . . . A 6 GLY H . 18519 1 53 . 1 1 6 6 GLY HA2 H 1 3.942 . . 2 . . . A 6 GLY HA2 . 18519 1 54 . 1 1 6 6 GLY HA3 H 1 4.034 . . 2 . . . A 6 GLY HA3 . 18519 1 55 . 1 1 6 6 GLY CA C 13 44.996 . . 1 . . . A 6 GLY CA . 18519 1 56 . 1 1 7 7 SER H H 1 8.204 . . 1 . . . A 7 SER H . 18519 1 57 . 1 1 7 7 SER HA H 1 4.471 . . 1 . . . A 7 SER HA . 18519 1 58 . 1 1 7 7 SER HB2 H 1 3.844 . . 2 . . . A 7 SER HB2 . 18519 1 59 . 1 1 7 7 SER HB3 H 1 3.923 . . 2 . . . A 7 SER HB3 . 18519 1 60 . 1 1 7 7 SER CA C 13 58.842 . . 1 . . . A 7 SER CA . 18519 1 61 . 1 1 7 7 SER CB C 13 63.992 . . 1 . . . A 7 SER CB . 18519 1 62 . 1 1 8 8 SER H H 1 8.242 . . 1 . . . A 8 SER H . 18519 1 63 . 1 1 8 8 SER HA H 1 4.832 . . 1 . . . A 8 SER HA . 18519 1 64 . 1 1 8 8 SER HB2 H 1 3.916 . . 1 . . . A 8 SER HB2 . 18519 1 65 . 1 1 8 8 SER HB3 H 1 3.916 . . 1 . . . A 8 SER HB3 . 18519 1 66 . 1 1 8 8 SER CA C 13 56.407 . . 1 . . . A 8 SER CA . 18519 1 67 . 1 1 8 8 SER CB C 13 63.516 . . 1 . . . A 8 SER CB . 18519 1 68 . 1 1 9 9 PRO HA H 1 4.395 . . 1 . . . A 9 PRO HA . 18519 1 69 . 1 1 9 9 PRO HB2 H 1 1.954 . . 1 . . . A 9 PRO HB2 . 18519 1 70 . 1 1 9 9 PRO HB3 H 1 2.320 . . 1 . . . A 9 PRO HB3 . 18519 1 71 . 1 1 9 9 PRO HG2 H 1 2.093 . . 1 . . . A 9 PRO HG2 . 18519 1 72 . 1 1 9 9 PRO HG3 H 1 2.093 . . 1 . . . A 9 PRO HG3 . 18519 1 73 . 1 1 9 9 PRO HD2 H 1 3.750 . . 2 . . . A 9 PRO HD2 . 18519 1 74 . 1 1 9 9 PRO HD3 H 1 3.819 . . 2 . . . A 9 PRO HD3 . 18519 1 75 . 1 1 9 9 PRO CA C 13 64.399 . . 1 . . . A 9 PRO CA . 18519 1 76 . 1 1 9 9 PRO CB C 13 31.672 . . 1 . . . A 9 PRO CB . 18519 1 77 . 1 1 9 9 PRO CG C 13 27.376 . . 1 . . . A 9 PRO CG . 18519 1 78 . 1 1 9 9 PRO CD C 13 50.567 . . 1 . . . A 9 PRO CD . 18519 1 79 . 1 1 10 10 GLY H H 1 8.506 . . 1 . . . A 10 GLY H . 18519 1 80 . 1 1 10 10 GLY HA2 H 1 3.928 . . 1 . . . A 10 GLY HA2 . 18519 1 81 . 1 1 10 10 GLY HA3 H 1 3.928 . . 1 . . . A 10 GLY HA3 . 18519 1 82 . 1 1 10 10 GLY CA C 13 45.650 . . 1 . . . A 10 GLY CA . 18519 1 83 . 1 1 11 11 GLY H H 1 8.245 . . 1 . . . A 11 GLY H . 18519 1 84 . 1 1 11 11 GLY HA2 H 1 3.906 . . 2 . . . A 11 GLY HA2 . 18519 1 85 . 1 1 11 11 GLY HA3 H 1 4.008 . . 2 . . . A 11 GLY HA3 . 18519 1 86 . 1 1 11 11 GLY CA C 13 46.326 . . 1 . . . A 11 GLY CA . 18519 1 87 . 1 1 12 12 ASP H H 1 8.433 . . 1 . . . A 12 ASP H . 18519 1 88 . 1 1 12 12 ASP HA H 1 4.647 . . 1 . . . A 12 ASP HA . 18519 1 89 . 1 1 12 12 ASP HB2 H 1 2.772 . . 1 . . . A 12 ASP HB2 . 18519 1 90 . 1 1 12 12 ASP HB3 H 1 2.772 . . 1 . . . A 12 ASP HB3 . 18519 1 91 . 1 1 12 12 ASP CA C 13 55.952 . . 1 . . . A 12 ASP CA . 18519 1 92 . 1 1 12 12 ASP CB C 13 40.341 . . 1 . . . A 12 ASP CB . 18519 1 93 . 1 1 13 13 LYS H H 1 8.078 . . 1 . . . A 13 LYS H . 18519 1 94 . 1 1 13 13 LYS HA H 1 4.179 . . 1 . . . A 13 LYS HA . 18519 1 95 . 1 1 13 13 LYS HB2 H 1 1.889 . . 1 . . . A 13 LYS HB2 . 18519 1 96 . 1 1 13 13 LYS HB3 H 1 1.889 . . 1 . . . A 13 LYS HB3 . 18519 1 97 . 1 1 13 13 LYS HG2 H 1 1.488 . . 2 . . . A 13 LYS HG2 . 18519 1 98 . 1 1 13 13 LYS HG3 H 1 1.550 . . 2 . . . A 13 LYS HG3 . 18519 1 99 . 1 1 13 13 LYS HD2 H 1 1.712 . . 1 . . . A 13 LYS HD2 . 18519 1 100 . 1 1 13 13 LYS HD3 H 1 1.712 . . 1 . . . A 13 LYS HD3 . 18519 1 101 . 1 1 13 13 LYS HE2 H 1 2.973 . . 1 . . . A 13 LYS HE2 . 18519 1 102 . 1 1 13 13 LYS HE3 H 1 2.973 . . 1 . . . A 13 LYS HE3 . 18519 1 103 . 1 1 13 13 LYS CA C 13 58.463 . . 1 . . . A 13 LYS CA . 18519 1 104 . 1 1 13 13 LYS CB C 13 32.032 . . 1 . . . A 13 LYS CB . 18519 1 105 . 1 1 13 13 LYS CG C 13 24.791 . . 1 . . . A 13 LYS CG . 18519 1 106 . 1 1 13 13 LYS CD C 13 28.771 . . 1 . . . A 13 LYS CD . 18519 1 107 . 1 1 13 13 LYS CE C 13 42.006 . . 1 . . . A 13 LYS CE . 18519 1 108 . 1 1 14 14 LEU H H 1 7.933 . . 1 . . . A 14 LEU H . 18519 1 109 . 1 1 14 14 LEU HA H 1 4.119 . . 1 . . . A 14 LEU HA . 18519 1 110 . 1 1 14 14 LEU HB2 H 1 1.580 . . 2 . . . A 14 LEU HB2 . 18519 1 111 . 1 1 14 14 LEU HB3 H 1 1.780 . . 2 . . . A 14 LEU HB3 . 18519 1 112 . 1 1 14 14 LEU HG H 1 1.663 . . 1 . . . A 14 LEU HG . 18519 1 113 . 1 1 14 14 LEU HD11 H 1 0.833 . . 2 . . . A 14 LEU HD11 . 18519 1 114 . 1 1 14 14 LEU HD12 H 1 0.833 . . 2 . . . A 14 LEU HD12 . 18519 1 115 . 1 1 14 14 LEU HD13 H 1 0.833 . . 2 . . . A 14 LEU HD13 . 18519 1 116 . 1 1 14 14 LEU HD21 H 1 0.900 . . 2 . . . A 14 LEU HD21 . 18519 1 117 . 1 1 14 14 LEU HD22 H 1 0.900 . . 2 . . . A 14 LEU HD22 . 18519 1 118 . 1 1 14 14 LEU HD23 H 1 0.900 . . 2 . . . A 14 LEU HD23 . 18519 1 119 . 1 1 14 14 LEU CA C 13 57.696 . . 1 . . . A 14 LEU CA . 18519 1 120 . 1 1 14 14 LEU CB C 13 41.266 . . 1 . . . A 14 LEU CB . 18519 1 121 . 1 1 14 14 LEU CG C 13 26.867 . . 1 . . . A 14 LEU CG . 18519 1 122 . 1 1 14 14 LEU CD1 C 13 23.031 . . 2 . . . A 14 LEU CD1 . 18519 1 123 . 1 1 14 14 LEU CD2 C 13 24.046 . . 2 . . . A 14 LEU CD2 . 18519 1 124 . 1 1 15 15 TRP H H 1 7.965 . . 1 . . . A 15 TRP H . 18519 1 125 . 1 1 15 15 TRP HA H 1 4.422 . . 1 . . . A 15 TRP HA . 18519 1 126 . 1 1 15 15 TRP HB2 H 1 3.384 . . 1 . . . A 15 TRP HB2 . 18519 1 127 . 1 1 15 15 TRP HB3 H 1 3.384 . . 1 . . . A 15 TRP HB3 . 18519 1 128 . 1 1 15 15 TRP HD1 H 1 7.316 . . 1 . . . A 15 TRP HD1 . 18519 1 129 . 1 1 15 15 TRP HE1 H 1 10.065 . . 1 . . . A 15 TRP HE1 . 18519 1 130 . 1 1 15 15 TRP HE3 H 1 7.561 . . 1 . . . A 15 TRP HE3 . 18519 1 131 . 1 1 15 15 TRP HZ2 H 1 7.424 . . 1 . . . A 15 TRP HZ2 . 18519 1 132 . 1 1 15 15 TRP HZ3 H 1 7.013 . . 1 . . . A 15 TRP HZ3 . 18519 1 133 . 1 1 15 15 TRP HH2 H 1 7.184 . . 1 . . . A 15 TRP HH2 . 18519 1 134 . 1 1 15 15 TRP CA C 13 60.242 . . 1 . . . A 15 TRP CA . 18519 1 135 . 1 1 15 15 TRP CB C 13 28.996 . . 1 . . . A 15 TRP CB . 18519 1 136 . 1 1 15 15 TRP CE3 C 13 120.370 . . 1 . . . A 15 TRP CE3 . 18519 1 137 . 1 1 15 15 TRP CZ2 C 13 114.554 . . 1 . . . A 15 TRP CZ2 . 18519 1 138 . 1 1 15 15 TRP CH2 C 13 124.289 . . 1 . . . A 15 TRP CH2 . 18519 1 139 . 1 1 16 16 GLN H H 1 7.860 . . 1 . . . A 16 GLN H . 18519 1 140 . 1 1 16 16 GLN HA H 1 3.867 . . 1 . . . A 16 GLN HA . 18519 1 141 . 1 1 16 16 GLN HB2 H 1 2.133 . . 1 . . . A 16 GLN HB2 . 18519 1 142 . 1 1 16 16 GLN HB3 H 1 2.133 . . 1 . . . A 16 GLN HB3 . 18519 1 143 . 1 1 16 16 GLN HG2 H 1 2.259 . . 1 . . . A 16 GLN HG2 . 18519 1 144 . 1 1 16 16 GLN HG3 H 1 2.259 . . 1 . . . A 16 GLN HG3 . 18519 1 145 . 1 1 16 16 GLN HE21 H 1 6.783 . . 1 . . . A 16 GLN HE21 . 18519 1 146 . 1 1 16 16 GLN HE22 H 1 7.278 . . 1 . . . A 16 GLN HE22 . 18519 1 147 . 1 1 16 16 GLN CA C 13 59.067 . . 1 . . . A 16 GLN CA . 18519 1 148 . 1 1 16 16 GLN CB C 13 28.243 . . 1 . . . A 16 GLN CB . 18519 1 149 . 1 1 16 16 GLN CG C 13 33.732 . . 1 . . . A 16 GLN CG . 18519 1 150 . 1 1 17 17 ILE H H 1 7.930 . . 1 . . . A 17 ILE H . 18519 1 151 . 1 1 17 17 ILE HA H 1 3.701 . . 1 . . . A 17 ILE HA . 18519 1 152 . 1 1 17 17 ILE HB H 1 1.973 . . 1 . . . A 17 ILE HB . 18519 1 153 . 1 1 17 17 ILE HG12 H 1 1.087 . . 2 . . . A 17 ILE HG12 . 18519 1 154 . 1 1 17 17 ILE HG13 H 1 1.712 . . 2 . . . A 17 ILE HG13 . 18519 1 155 . 1 1 17 17 ILE HG21 H 1 0.828 . . 1 . . . A 17 ILE HG21 . 18519 1 156 . 1 1 17 17 ILE HG22 H 1 0.828 . . 1 . . . A 17 ILE HG22 . 18519 1 157 . 1 1 17 17 ILE HG23 H 1 0.828 . . 1 . . . A 17 ILE HG23 . 18519 1 158 . 1 1 17 17 ILE HD11 H 1 0.834 . . 1 . . . A 17 ILE HD11 . 18519 1 159 . 1 1 17 17 ILE HD12 H 1 0.834 . . 1 . . . A 17 ILE HD12 . 18519 1 160 . 1 1 17 17 ILE HD13 H 1 0.834 . . 1 . . . A 17 ILE HD13 . 18519 1 161 . 1 1 17 17 ILE CA C 13 64.758 . . 1 . . . A 17 ILE CA . 18519 1 162 . 1 1 17 17 ILE CB C 13 38.089 . . 1 . . . A 17 ILE CB . 18519 1 163 . 1 1 17 17 ILE CG1 C 13 28.557 . . 1 . . . A 17 ILE CG1 . 18519 1 164 . 1 1 17 17 ILE CG2 C 13 16.512 . . 1 . . . A 17 ILE CG2 . 18519 1 165 . 1 1 17 17 ILE CD1 C 13 12.807 . . 1 . . . A 17 ILE CD1 . 18519 1 166 . 1 1 18 18 TYR H H 1 8.277 . . 1 . . . A 18 TYR H . 18519 1 167 . 1 1 18 18 TYR HA H 1 4.191 . . 1 . . . A 18 TYR HA . 18519 1 168 . 1 1 18 18 TYR HB2 H 1 3.054 . . 1 . . . A 18 TYR HB2 . 18519 1 169 . 1 1 18 18 TYR HB3 H 1 3.054 . . 1 . . . A 18 TYR HB3 . 18519 1 170 . 1 1 18 18 TYR HD1 H 1 6.925 . . 1 . . . A 18 TYR HD1 . 18519 1 171 . 1 1 18 18 TYR HD2 H 1 6.925 . . 1 . . . A 18 TYR HD2 . 18519 1 172 . 1 1 18 18 TYR HE1 H 1 6.736 . . 1 . . . A 18 TYR HE1 . 18519 1 173 . 1 1 18 18 TYR HE2 H 1 6.736 . . 1 . . . A 18 TYR HE2 . 18519 1 174 . 1 1 18 18 TYR CA C 13 60.650 . . 1 . . . A 18 TYR CA . 18519 1 175 . 1 1 18 18 TYR CB C 13 38.257 . . 1 . . . A 18 TYR CB . 18519 1 176 . 1 1 18 18 TYR CE1 C 13 117.873 . . 1 . . . A 18 TYR CE1 . 18519 1 177 . 1 1 18 18 TYR CE2 C 13 117.873 . . 1 . . . A 18 TYR CE2 . 18519 1 178 . 1 1 19 19 LEU H H 1 8.339 . . 1 . . . A 19 LEU H . 18519 1 179 . 1 1 19 19 LEU HA H 1 3.956 . . 1 . . . A 19 LEU HA . 18519 1 180 . 1 1 19 19 LEU HB2 H 1 1.438 . . 2 . . . A 19 LEU HB2 . 18519 1 181 . 1 1 19 19 LEU HB3 H 1 1.725 . . 2 . . . A 19 LEU HB3 . 18519 1 182 . 1 1 19 19 LEU HG H 1 1.438 . . 1 . . . A 19 LEU HG . 18519 1 183 . 1 1 19 19 LEU HD11 H 1 0.844 . . 2 . . . A 19 LEU HD11 . 18519 1 184 . 1 1 19 19 LEU HD12 H 1 0.844 . . 2 . . . A 19 LEU HD12 . 18519 1 185 . 1 1 19 19 LEU HD13 H 1 0.844 . . 2 . . . A 19 LEU HD13 . 18519 1 186 . 1 1 19 19 LEU HD21 H 1 0.845 . . 2 . . . A 19 LEU HD21 . 18519 1 187 . 1 1 19 19 LEU HD22 H 1 0.845 . . 2 . . . A 19 LEU HD22 . 18519 1 188 . 1 1 19 19 LEU HD23 H 1 0.845 . . 2 . . . A 19 LEU HD23 . 18519 1 189 . 1 1 19 19 LEU CA C 13 56.525 . . 1 . . . A 19 LEU CA . 18519 1 190 . 1 1 19 19 LEU CB C 13 42.055 . . 1 . . . A 19 LEU CB . 18519 1 191 . 1 1 19 19 LEU CG C 13 26.820 . . 1 . . . A 19 LEU CG . 18519 1 192 . 1 1 19 19 LEU CD1 C 13 22.312 . . 2 . . . A 19 LEU CD1 . 18519 1 193 . 1 1 19 19 LEU CD2 C 13 24.842 . . 1 . . . A 19 LEU CD2 . 18519 1 194 . 1 1 20 20 ASN H H 1 7.732 . . 1 . . . A 20 ASN H . 18519 1 195 . 1 1 20 20 ASN HA H 1 4.556 . . 1 . . . A 20 ASN HA . 18519 1 196 . 1 1 20 20 ASN HB2 H 1 2.753 . . 2 . . . A 20 ASN HB2 . 18519 1 197 . 1 1 20 20 ASN HB3 H 1 2.791 . . 2 . . . A 20 ASN HB3 . 18519 1 198 . 1 1 20 20 ASN HD21 H 1 7.731 . . 1 . . . A 20 ASN HD21 . 18519 1 199 . 1 1 20 20 ASN HD22 H 1 6.816 . . 1 . . . A 20 ASN HD22 . 18519 1 200 . 1 1 20 20 ASN CA C 13 53.963 . . 1 . . . A 20 ASN CA . 18519 1 201 . 1 1 20 20 ASN CB C 13 39.489 . . 1 . . . A 20 ASN CB . 18519 1 stop_ save_