data_30165 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30165 _Entry.Title ; [3]catenane from MccJ25 G12R/I13C/G21C lasso peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-30 _Entry.Accession_date 2016-08-30 _Entry.Last_release_date 2016-11-28 _Entry.Original_release_date 2016-11-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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 A. Link A. J. . . 30165 2 C. Allen C. D. . . 30165 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Catenane . 30165 'Lasso Peptide' . 30165 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30165 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 238 30165 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 . . 2016-11-28 . original BMRB . 30165 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5T56 'BMRB Entry Tracking System' 30165 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30165 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.6b09454 _Citation.PubMed_ID 27768305 _Citation.Full_citation . _Citation.Title ; Self-assembly of catenanes from lasso peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 138 _Citation.Journal_issue 43 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 14214 _Citation.Page_last 14217 _Citation.Year 2016 _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 A. Link A. J. . . 30165 1 2 C. Allen C. D. . . 30165 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30165 _Assembly.ID 1 _Assembly.Name 'Microcin J25' _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, chain 1' 1 $entity_1 A A yes . . . . . . 30165 1 2 'entity_2, chain 1' 2 $entity_2 B B yes . . . . . . 30165 1 3 'entity_1, chain 2' 1 $entity_1 C C yes . . . . . . 30165 1 4 'entity_2, chain 2' 2 $entity_2 D D yes . . . . . . 30165 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 2 . 2 CYS 1 1 SG . 2 . 2 CYS 9 9 SG . . 13 CYS SG . . 21 CYS SG 30165 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30165 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Microcin J25' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGAGHVPEYFVR ; _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 12 _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 'UNP residues 38-48' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1290.427 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MccJ25 na 30165 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 GLY . 30165 1 2 2 GLY . 30165 1 3 3 ALA . 30165 1 4 4 GLY . 30165 1 5 5 HIS . 30165 1 6 6 VAL . 30165 1 7 7 PRO . 30165 1 8 8 GLU . 30165 1 9 9 TYR . 30165 1 10 10 PHE . 30165 1 11 11 VAL . 30165 1 12 12 ARG . 30165 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 . GLY 1 1 30165 1 . GLY 2 2 30165 1 . ALA 3 3 30165 1 . GLY 4 4 30165 1 . HIS 5 5 30165 1 . VAL 6 6 30165 1 . PRO 7 7 30165 1 . GLU 8 8 30165 1 . TYR 9 9 30165 1 . PHE 10 10 30165 1 . VAL 11 11 30165 1 . ARG 12 12 30165 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30165 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Microcin J25' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGTPISFYC ; _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation 'UNP residues 51-57' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 990.154 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MccJ25 na 30165 2 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 13 CYS . 30165 2 2 14 GLY . 30165 2 3 15 THR . 30165 2 4 16 PRO . 30165 2 5 17 ILE . 30165 2 6 18 SER . 30165 2 7 19 PHE . 30165 2 8 20 TYR . 30165 2 9 21 CYS . 30165 2 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 . CYS 1 1 30165 2 . GLY 2 2 30165 2 . THR 3 3 30165 2 . PRO 4 4 30165 2 . ILE 5 5 30165 2 . SER 6 6 30165 2 . PHE 7 7 30165 2 . TYR 8 8 30165 2 . CYS 9 9 30165 2 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 30165 _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' enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . mcjA . 30165 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . mcjA . 30165 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 30165 _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 . . . . . . . . . . 30165 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30165 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30165 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.7 mg/mL [3]catenane from MccJ25 RCC lasso peptide, 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 '[3]catenane from MccJ25 RCC lasso peptide' 'natural abundance' . . 1 $entity_1 . . 3.7 . . mg/mL . . . . 30165 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 30165 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 30165 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 30165 _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 pressure 1 . atm 30165 1 temperature 295 . K 30165 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30165 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30165 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30165 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30165 _Software.ID 2 _Software.Name GROMACS _Software.Version 5.1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Abraham, Hess, van der Spoel, Lindahl' . . 30165 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30165 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30165 _Software.ID 3 _Software.Name MestReNova _Software.Version 9.0.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research S.L.' . . 30165 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30165 3 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 30165 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30165 _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 AvanceIII . 800 . . . 30165 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 30165 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30165 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30165 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 30165 _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 H 2 'Deuterium Oxide' protons . . . . ppm 4.8 internal indirect 6.5143996113 . . . . . 30165 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 30165 _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 '2D NOESY' . . . 30165 1 2 '2D TOCSY' . . . 30165 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 GLY H H 1 7.781 0.04 . 1 . . . A 1 GLY H . 30165 1 2 . 1 1 1 1 GLY HA2 H 1 4.060 0.04 . 2 . . . A 1 GLY HA2 . 30165 1 3 . 1 1 1 1 GLY HA3 H 1 3.385 0.04 . 2 . . . A 1 GLY HA3 . 30165 1 4 . 1 1 2 2 GLY H H 1 8.842 0.04 . 1 . . . A 2 GLY H . 30165 1 5 . 1 1 2 2 GLY HA2 H 1 4.123 0.04 . 2 . . . A 2 GLY HA2 . 30165 1 6 . 1 1 2 2 GLY HA3 H 1 3.727 0.04 . 2 . . . A 2 GLY HA3 . 30165 1 7 . 1 1 3 3 ALA H H 1 8.442 0.04 . 1 . . . A 3 ALA H . 30165 1 8 . 1 1 3 3 ALA HA H 1 4.589 0.04 . 1 . . . A 3 ALA HA . 30165 1 9 . 1 1 3 3 ALA HB1 H 1 1.209 0.04 . 1 . . . A 3 ALA HB1 . 30165 1 10 . 1 1 3 3 ALA HB2 H 1 1.209 0.04 . 1 . . . A 3 ALA HB2 . 30165 1 11 . 1 1 3 3 ALA HB3 H 1 1.209 0.04 . 1 . . . A 3 ALA HB3 . 30165 1 12 . 1 1 4 4 GLY H H 1 7.858 0.04 . 1 . . . A 4 GLY H . 30165 1 13 . 1 1 4 4 GLY HA2 H 1 3.940 0.04 . 2 . . . A 4 GLY HA2 . 30165 1 14 . 1 1 4 4 GLY HA3 H 1 3.410 0.04 . 2 . . . A 4 GLY HA3 . 30165 1 15 . 1 1 5 5 HIS HA H 1 4.306 0.04 . 1 . . . A 5 HIS HA . 30165 1 16 . 1 1 5 5 HIS HB2 H 1 3.119 0.04 . 2 . . . A 5 HIS HB2 . 30165 1 17 . 1 1 5 5 HIS HB3 H 1 2.980 0.04 . 2 . . . A 5 HIS HB3 . 30165 1 18 . 1 1 5 5 HIS HD2 H 1 7.180 0.04 . 1 . . . A 5 HIS HD2 . 30165 1 19 . 1 1 6 6 VAL H H 1 8.820 0.04 . 1 . . . A 6 VAL H . 30165 1 20 . 1 1 6 6 VAL HA H 1 4.614 0.04 . 1 . . . A 6 VAL HA . 30165 1 21 . 1 1 6 6 VAL HB H 1 1.843 0.04 . 1 . . . A 6 VAL HB . 30165 1 22 . 1 1 6 6 VAL HG11 H 1 0.762 0.04 . 2 . . . A 6 VAL HG11 . 30165 1 23 . 1 1 6 6 VAL HG12 H 1 0.762 0.04 . 2 . . . A 6 VAL HG12 . 30165 1 24 . 1 1 6 6 VAL HG13 H 1 0.762 0.04 . 2 . . . A 6 VAL HG13 . 30165 1 25 . 1 1 6 6 VAL HG21 H 1 0.996 0.04 . 2 . . . A 6 VAL HG21 . 30165 1 26 . 1 1 6 6 VAL HG22 H 1 0.996 0.04 . 2 . . . A 6 VAL HG22 . 30165 1 27 . 1 1 6 6 VAL HG23 H 1 0.996 0.04 . 2 . . . A 6 VAL HG23 . 30165 1 28 . 1 1 7 7 PRO HA H 1 4.014 0.04 . 1 . . . A 7 PRO HA . 30165 1 29 . 1 1 7 7 PRO HB2 H 1 1.801 0.04 . 2 . . . A 7 PRO HB2 . 30165 1 30 . 1 1 7 7 PRO HB3 H 1 2.001 0.04 . 2 . . . A 7 PRO HB3 . 30165 1 31 . 1 1 7 7 PRO HG2 H 1 1.415 0.04 . 1 . . . A 7 PRO HG2 . 30165 1 32 . 1 1 7 7 PRO HG3 H 1 1.415 0.04 . 1 . . . A 7 PRO HG3 . 30165 1 33 . 1 1 7 7 PRO HD2 H 1 3.722 0.04 . 2 . . . A 7 PRO HD2 . 30165 1 34 . 1 1 7 7 PRO HD3 H 1 3.208 0.04 . 2 . . . A 7 PRO HD3 . 30165 1 35 . 1 1 8 8 GLU HB2 H 1 1.357 0.04 . 2 . . . A 8 GLU HB2 . 30165 1 36 . 1 1 8 8 GLU HB3 H 1 1.288 0.04 . 2 . . . A 8 GLU HB3 . 30165 1 37 . 1 1 8 8 GLU HG2 H 1 1.607 0.04 . 2 . . . A 8 GLU HG2 . 30165 1 38 . 1 1 8 8 GLU HG3 H 1 1.503 0.04 . 2 . . . A 8 GLU HG3 . 30165 1 39 . 1 1 9 9 TYR HA H 1 4.435 0.04 . 1 . . . A 9 TYR HA . 30165 1 40 . 1 1 9 9 TYR HB2 H 1 2.755 0.04 . 2 . . . A 9 TYR HB2 . 30165 1 41 . 1 1 9 9 TYR HB3 H 1 2.576 0.04 . 2 . . . A 9 TYR HB3 . 30165 1 42 . 1 1 9 9 TYR HD1 H 1 6.797 0.04 . 3 . . . A 9 TYR HD1 . 30165 1 43 . 1 1 9 9 TYR HD2 H 1 6.797 0.04 . 3 . . . A 9 TYR HD2 . 30165 1 44 . 1 1 9 9 TYR HE1 H 1 6.521 0.04 . 3 . . . A 9 TYR HE1 . 30165 1 45 . 1 1 9 9 TYR HE2 H 1 6.521 0.04 . 3 . . . A 9 TYR HE2 . 30165 1 46 . 1 1 10 10 PHE H H 1 8.025 0.04 . 1 . . . A 10 PHE H . 30165 1 47 . 1 1 10 10 PHE HA H 1 4.505 0.04 . 1 . . . A 10 PHE HA . 30165 1 48 . 1 1 10 10 PHE HB2 H 1 2.779 0.04 . 2 . . . A 10 PHE HB2 . 30165 1 49 . 1 1 10 10 PHE HB3 H 1 2.650 0.04 . 2 . . . A 10 PHE HB3 . 30165 1 50 . 1 1 10 10 PHE HD1 H 1 6.880 0.04 . 3 . . . A 10 PHE HD1 . 30165 1 51 . 1 1 10 10 PHE HD2 H 1 6.880 0.04 . 3 . . . A 10 PHE HD2 . 30165 1 52 . 1 1 10 10 PHE HE1 H 1 7.002 0.04 . 3 . . . A 10 PHE HE1 . 30165 1 53 . 1 1 10 10 PHE HE2 H 1 7.002 0.04 . 3 . . . A 10 PHE HE2 . 30165 1 54 . 1 1 11 11 VAL H H 1 8.005 0.04 . 1 . . . A 11 VAL H . 30165 1 55 . 1 1 11 11 VAL HA H 1 3.873 0.04 . 1 . . . A 11 VAL HA . 30165 1 56 . 1 1 11 11 VAL HB H 1 1.780 0.04 . 1 . . . A 11 VAL HB . 30165 1 57 . 1 1 11 11 VAL HG11 H 1 0.726 0.04 . 1 . . . A 11 VAL HG11 . 30165 1 58 . 1 1 11 11 VAL HG12 H 1 0.726 0.04 . 1 . . . A 11 VAL HG12 . 30165 1 59 . 1 1 11 11 VAL HG13 H 1 0.726 0.04 . 1 . . . A 11 VAL HG13 . 30165 1 60 . 1 1 11 11 VAL HG21 H 1 0.726 0.04 . 1 . . . A 11 VAL HG21 . 30165 1 61 . 1 1 11 11 VAL HG22 H 1 0.726 0.04 . 1 . . . A 11 VAL HG22 . 30165 1 62 . 1 1 11 11 VAL HG23 H 1 0.726 0.04 . 1 . . . A 11 VAL HG23 . 30165 1 63 . 1 1 12 12 ARG H H 1 7.914 0.04 . 1 . . . A 12 ARG H . 30165 1 64 . 1 1 12 12 ARG HA H 1 4.025 0.04 . 1 . . . A 12 ARG HA . 30165 1 65 . 1 1 12 12 ARG HB2 H 1 1.675 0.04 . 2 . . . A 12 ARG HB2 . 30165 1 66 . 1 1 12 12 ARG HB3 H 1 1.552 0.04 . 2 . . . A 12 ARG HB3 . 30165 1 67 . 1 1 12 12 ARG HG2 H 1 1.424 0.04 . 1 . . . A 12 ARG HG2 . 30165 1 68 . 1 1 12 12 ARG HG3 H 1 1.424 0.04 . 1 . . . A 12 ARG HG3 . 30165 1 69 . 1 1 12 12 ARG HD2 H 1 2.984 0.04 . 1 . . . A 12 ARG HD2 . 30165 1 70 . 1 1 12 12 ARG HD3 H 1 2.984 0.04 . 1 . . . A 12 ARG HD3 . 30165 1 71 . 1 1 12 12 ARG HE H 1 7.037 0.04 . 1 . . . A 12 ARG HE . 30165 1 72 . 2 2 1 1 CYS HA H 1 4.149 0.04 . 1 . . . B 13 CYS HA . 30165 1 73 . 2 2 1 1 CYS HB2 H 1 3.212 0.04 . 2 . . . B 13 CYS HB2 . 30165 1 74 . 2 2 1 1 CYS HB3 H 1 2.968 0.04 . 2 . . . B 13 CYS HB3 . 30165 1 75 . 2 2 2 2 GLY H H 1 8.668 0.04 . 1 . . . B 14 GLY H . 30165 1 76 . 2 2 2 2 GLY HA2 H 1 4.048 0.04 . 2 . . . B 14 GLY HA2 . 30165 1 77 . 2 2 2 2 GLY HA3 H 1 3.881 0.04 . 2 . . . B 14 GLY HA3 . 30165 1 78 . 2 2 3 3 THR H H 1 8.223 0.04 . 1 . . . B 15 THR H . 30165 1 79 . 2 2 3 3 THR HA H 1 4.503 0.04 . 1 . . . B 15 THR HA . 30165 1 80 . 2 2 3 3 THR HB H 1 3.976 0.04 . 1 . . . B 15 THR HB . 30165 1 81 . 2 2 3 3 THR HG21 H 1 1.111 0.04 . 1 . . . B 15 THR HG21 . 30165 1 82 . 2 2 3 3 THR HG22 H 1 1.111 0.04 . 1 . . . B 15 THR HG22 . 30165 1 83 . 2 2 3 3 THR HG23 H 1 1.111 0.04 . 1 . . . B 15 THR HG23 . 30165 1 84 . 2 2 4 4 PRO HA H 1 4.254 0.04 . 1 . . . B 16 PRO HA . 30165 1 85 . 2 2 4 4 PRO HB2 H 1 1.838 0.04 . 2 . . . B 16 PRO HB2 . 30165 1 86 . 2 2 4 4 PRO HB3 H 1 1.708 0.04 . 2 . . . B 16 PRO HB3 . 30165 1 87 . 2 2 4 4 PRO HG2 H 1 1.582 0.04 . 2 . . . B 16 PRO HG2 . 30165 1 88 . 2 2 4 4 PRO HG3 H 1 1.582 0.04 . 2 . . . B 16 PRO HG3 . 30165 1 89 . 2 2 4 4 PRO HD2 H 1 3.745 0.04 . 2 . . . B 16 PRO HD2 . 30165 1 90 . 2 2 4 4 PRO HD3 H 1 3.580 0.04 . 2 . . . B 16 PRO HD3 . 30165 1 91 . 2 2 5 5 ILE H H 1 8.054 0.04 . 1 . . . B 17 ILE H . 30165 1 92 . 2 2 5 5 ILE HA H 1 4.060 0.04 . 1 . . . B 17 ILE HA . 30165 1 93 . 2 2 5 5 ILE HB H 1 1.678 0.04 . 1 . . . B 17 ILE HB . 30165 1 94 . 2 2 5 5 ILE HG13 H 1 1.211 0.04 . 2 . . . B 17 ILE HG13 . 30165 1 95 . 2 2 5 5 ILE HG21 H 1 0.661 0.04 . 1 . . . B 17 ILE HG21 . 30165 1 96 . 2 2 5 5 ILE HG22 H 1 0.661 0.04 . 1 . . . B 17 ILE HG22 . 30165 1 97 . 2 2 5 5 ILE HG23 H 1 0.661 0.04 . 1 . . . B 17 ILE HG23 . 30165 1 98 . 2 2 5 5 ILE HD11 H 1 0.661 0.04 . 1 . . . B 17 ILE HD11 . 30165 1 99 . 2 2 5 5 ILE HD12 H 1 0.661 0.04 . 1 . . . B 17 ILE HD12 . 30165 1 100 . 2 2 5 5 ILE HD13 H 1 0.661 0.04 . 1 . . . B 17 ILE HD13 . 30165 1 101 . 2 2 6 6 SER HA H 1 4.253 0.04 . 1 . . . B 18 SER HA . 30165 1 102 . 2 2 6 6 SER HB2 H 1 3.744 0.04 . 2 . . . B 18 SER HB2 . 30165 1 103 . 2 2 6 6 SER HB3 H 1 3.660 0.04 . 2 . . . B 18 SER HB3 . 30165 1 104 . 2 2 7 7 PHE H H 1 8.636 0.04 . 1 . . . B 19 PHE H . 30165 1 105 . 2 2 7 7 PHE HA H 1 5.150 0.04 . 1 . . . B 19 PHE HA . 30165 1 106 . 2 2 7 7 PHE HB2 H 1 2.486 0.04 . 2 . . . B 19 PHE HB2 . 30165 1 107 . 2 2 7 7 PHE HB3 H 1 2.330 0.04 . 2 . . . B 19 PHE HB3 . 30165 1 108 . 2 2 7 7 PHE HD1 H 1 6.692 0.04 . 3 . . . B 19 PHE HD1 . 30165 1 109 . 2 2 7 7 PHE HD2 H 1 6.692 0.04 . 3 . . . B 19 PHE HD2 . 30165 1 110 . 2 2 7 7 PHE HE1 H 1 7.016 0.04 . 3 . . . B 19 PHE HE1 . 30165 1 111 . 2 2 7 7 PHE HE2 H 1 7.016 0.04 . 3 . . . B 19 PHE HE2 . 30165 1 112 . 2 2 8 8 TYR H H 1 9.398 0.04 . 1 . . . B 20 TYR H . 30165 1 113 . 2 2 8 8 TYR HA H 1 4.556 0.04 . 1 . . . B 20 TYR HA . 30165 1 114 . 2 2 8 8 TYR HB2 H 1 2.912 0.04 . 1 . . . B 20 TYR HB2 . 30165 1 115 . 2 2 8 8 TYR HB3 H 1 2.912 0.04 . 1 . . . B 20 TYR HB3 . 30165 1 116 . 2 2 8 8 TYR HD1 H 1 6.948 0.04 . 3 . . . B 20 TYR HD1 . 30165 1 117 . 2 2 8 8 TYR HD2 H 1 6.948 0.04 . 3 . . . B 20 TYR HD2 . 30165 1 118 . 2 2 8 8 TYR HE1 H 1 6.690 0.04 . 3 . . . B 20 TYR HE1 . 30165 1 119 . 2 2 8 8 TYR HE2 H 1 6.690 0.04 . 3 . . . B 20 TYR HE2 . 30165 1 120 . 3 1 1 1 GLY H H 1 7.781 0.04 . 1 . . . C 22 GLY H . 30165 1 121 . 3 1 1 1 GLY HA2 H 1 4.060 0.04 . 2 . . . C 22 GLY HA2 . 30165 1 122 . 3 1 1 1 GLY HA3 H 1 3.385 0.04 . 2 . . . C 22 GLY HA3 . 30165 1 123 . 3 1 2 2 GLY H H 1 8.842 0.04 . 1 . . . C 23 GLY H . 30165 1 124 . 3 1 2 2 GLY HA2 H 1 4.123 0.04 . 2 . . . C 23 GLY HA2 . 30165 1 125 . 3 1 2 2 GLY HA3 H 1 3.727 0.04 . 2 . . . C 23 GLY HA3 . 30165 1 126 . 3 1 3 3 ALA H H 1 8.442 0.04 . 1 . . . C 24 ALA H . 30165 1 127 . 3 1 3 3 ALA HA H 1 4.589 0.04 . 1 . . . C 24 ALA HA . 30165 1 128 . 3 1 3 3 ALA HB1 H 1 1.209 0.04 . 1 . . . C 24 ALA HB1 . 30165 1 129 . 3 1 3 3 ALA HB2 H 1 1.209 0.04 . 1 . . . C 24 ALA HB2 . 30165 1 130 . 3 1 3 3 ALA HB3 H 1 1.209 0.04 . 1 . . . C 24 ALA HB3 . 30165 1 131 . 3 1 4 4 GLY H H 1 7.858 0.04 . 1 . . . C 25 GLY H . 30165 1 132 . 3 1 4 4 GLY HA2 H 1 3.940 0.04 . 2 . . . C 25 GLY HA2 . 30165 1 133 . 3 1 4 4 GLY HA3 H 1 3.410 0.04 . 2 . . . C 25 GLY HA3 . 30165 1 134 . 3 1 5 5 HIS HA H 1 4.306 0.04 . 1 . . . C 26 HIS HA . 30165 1 135 . 3 1 5 5 HIS HB2 H 1 3.119 0.04 . 2 . . . C 26 HIS HB2 . 30165 1 136 . 3 1 5 5 HIS HB3 H 1 2.980 0.04 . 2 . . . C 26 HIS HB3 . 30165 1 137 . 3 1 5 5 HIS HD2 H 1 7.180 0.04 . 1 . . . C 26 HIS HD2 . 30165 1 138 . 3 1 6 6 VAL H H 1 8.820 0.04 . 1 . . . C 27 VAL H . 30165 1 139 . 3 1 6 6 VAL HA H 1 4.614 0.04 . 1 . . . C 27 VAL HA . 30165 1 140 . 3 1 6 6 VAL HB H 1 1.843 0.04 . 1 . . . C 27 VAL HB . 30165 1 141 . 3 1 6 6 VAL HG11 H 1 0.762 0.04 . 2 . . . C 27 VAL HG11 . 30165 1 142 . 3 1 6 6 VAL HG12 H 1 0.762 0.04 . 2 . . . C 27 VAL HG12 . 30165 1 143 . 3 1 6 6 VAL HG13 H 1 0.762 0.04 . 2 . . . C 27 VAL HG13 . 30165 1 144 . 3 1 6 6 VAL HG21 H 1 0.996 0.04 . 2 . . . C 27 VAL HG21 . 30165 1 145 . 3 1 6 6 VAL HG22 H 1 0.996 0.04 . 2 . . . C 27 VAL HG22 . 30165 1 146 . 3 1 6 6 VAL HG23 H 1 0.996 0.04 . 2 . . . C 27 VAL HG23 . 30165 1 147 . 3 1 7 7 PRO HA H 1 4.014 0.04 . 1 . . . C 28 PRO HA . 30165 1 148 . 3 1 7 7 PRO HB2 H 1 1.801 0.04 . 2 . . . C 28 PRO HB2 . 30165 1 149 . 3 1 7 7 PRO HB3 H 1 2.001 0.04 . 2 . . . C 28 PRO HB3 . 30165 1 150 . 3 1 7 7 PRO HG2 H 1 1.415 0.04 . 1 . . . C 28 PRO HG2 . 30165 1 151 . 3 1 7 7 PRO HG3 H 1 1.415 0.04 . 1 . . . C 28 PRO HG3 . 30165 1 152 . 3 1 7 7 PRO HD2 H 1 3.722 0.04 . 2 . . . C 28 PRO HD2 . 30165 1 153 . 3 1 7 7 PRO HD3 H 1 3.208 0.04 . 2 . . . C 28 PRO HD3 . 30165 1 154 . 3 1 8 8 GLU HB2 H 1 1.357 0.04 . 2 . . . C 29 GLU HB2 . 30165 1 155 . 3 1 8 8 GLU HB3 H 1 1.288 0.04 . 2 . . . C 29 GLU HB3 . 30165 1 156 . 3 1 8 8 GLU HG2 H 1 1.607 0.04 . 2 . . . C 29 GLU HG2 . 30165 1 157 . 3 1 8 8 GLU HG3 H 1 1.503 0.04 . 2 . . . C 29 GLU HG3 . 30165 1 158 . 3 1 9 9 TYR HA H 1 4.435 0.04 . 1 . . . C 30 TYR HA . 30165 1 159 . 3 1 9 9 TYR HB2 H 1 2.755 0.04 . 2 . . . C 30 TYR HB2 . 30165 1 160 . 3 1 9 9 TYR HB3 H 1 2.576 0.04 . 2 . . . C 30 TYR HB3 . 30165 1 161 . 3 1 9 9 TYR HD1 H 1 6.797 0.04 . 3 . . . C 30 TYR HD1 . 30165 1 162 . 3 1 9 9 TYR HD2 H 1 6.797 0.04 . 3 . . . C 30 TYR HD2 . 30165 1 163 . 3 1 9 9 TYR HE1 H 1 6.521 0.04 . 3 . . . C 30 TYR HE1 . 30165 1 164 . 3 1 9 9 TYR HE2 H 1 6.521 0.04 . 3 . . . C 30 TYR HE2 . 30165 1 165 . 3 1 10 10 PHE H H 1 8.025 0.04 . 1 . . . C 31 PHE H . 30165 1 166 . 3 1 10 10 PHE HA H 1 4.505 0.04 . 1 . . . C 31 PHE HA . 30165 1 167 . 3 1 10 10 PHE HB2 H 1 2.779 0.04 . 2 . . . C 31 PHE HB2 . 30165 1 168 . 3 1 10 10 PHE HB3 H 1 2.650 0.04 . 2 . . . C 31 PHE HB3 . 30165 1 169 . 3 1 10 10 PHE HD1 H 1 6.880 0.04 . 3 . . . C 31 PHE HD1 . 30165 1 170 . 3 1 10 10 PHE HD2 H 1 6.880 0.04 . 3 . . . C 31 PHE HD2 . 30165 1 171 . 3 1 10 10 PHE HE1 H 1 7.002 0.04 . 3 . . . C 31 PHE HE1 . 30165 1 172 . 3 1 10 10 PHE HE2 H 1 7.002 0.04 . 3 . . . C 31 PHE HE2 . 30165 1 173 . 3 1 11 11 VAL H H 1 8.005 0.04 . 1 . . . C 32 VAL H . 30165 1 174 . 3 1 11 11 VAL HA H 1 3.873 0.04 . 1 . . . C 32 VAL HA . 30165 1 175 . 3 1 11 11 VAL HB H 1 1.780 0.04 . 1 . . . C 32 VAL HB . 30165 1 176 . 3 1 11 11 VAL HG11 H 1 0.726 0.04 . 1 . . . C 32 VAL HG11 . 30165 1 177 . 3 1 11 11 VAL HG12 H 1 0.726 0.04 . 1 . . . C 32 VAL HG12 . 30165 1 178 . 3 1 11 11 VAL HG13 H 1 0.726 0.04 . 1 . . . C 32 VAL HG13 . 30165 1 179 . 3 1 11 11 VAL HG21 H 1 0.726 0.04 . 1 . . . C 32 VAL HG21 . 30165 1 180 . 3 1 11 11 VAL HG22 H 1 0.726 0.04 . 1 . . . C 32 VAL HG22 . 30165 1 181 . 3 1 11 11 VAL HG23 H 1 0.726 0.04 . 1 . . . C 32 VAL HG23 . 30165 1 182 . 3 1 12 12 ARG H H 1 7.914 0.04 . 1 . . . C 33 ARG H . 30165 1 183 . 3 1 12 12 ARG HA H 1 4.025 0.04 . 1 . . . C 33 ARG HA . 30165 1 184 . 3 1 12 12 ARG HB2 H 1 1.675 0.04 . 2 . . . C 33 ARG HB2 . 30165 1 185 . 3 1 12 12 ARG HB3 H 1 1.552 0.04 . 2 . . . C 33 ARG HB3 . 30165 1 186 . 3 1 12 12 ARG HG2 H 1 1.424 0.04 . 1 . . . C 33 ARG HG2 . 30165 1 187 . 3 1 12 12 ARG HG3 H 1 1.424 0.04 . 1 . . . C 33 ARG HG3 . 30165 1 188 . 3 1 12 12 ARG HD2 H 1 2.984 0.04 . 1 . . . C 33 ARG HD2 . 30165 1 189 . 3 1 12 12 ARG HD3 H 1 2.984 0.04 . 1 . . . C 33 ARG HD3 . 30165 1 190 . 3 1 12 12 ARG HE H 1 7.037 0.04 . 1 . . . C 33 ARG HE . 30165 1 191 . 4 2 1 1 CYS HA H 1 4.149 0.04 . 1 . . . D 34 CYS HA . 30165 1 192 . 4 2 1 1 CYS HB2 H 1 3.212 0.04 . 2 . . . D 34 CYS HB2 . 30165 1 193 . 4 2 1 1 CYS HB3 H 1 2.968 0.04 . 2 . . . D 34 CYS HB3 . 30165 1 194 . 4 2 2 2 GLY H H 1 8.668 0.04 . 1 . . . D 35 GLY H . 30165 1 195 . 4 2 2 2 GLY HA2 H 1 4.048 0.04 . 2 . . . D 35 GLY HA2 . 30165 1 196 . 4 2 2 2 GLY HA3 H 1 3.881 0.04 . 2 . . . D 35 GLY HA3 . 30165 1 197 . 4 2 3 3 THR H H 1 8.223 0.04 . 1 . . . D 36 THR H . 30165 1 198 . 4 2 3 3 THR HA H 1 4.503 0.04 . 1 . . . D 36 THR HA . 30165 1 199 . 4 2 3 3 THR HB H 1 3.976 0.04 . 1 . . . D 36 THR HB . 30165 1 200 . 4 2 3 3 THR HG21 H 1 1.111 0.04 . 1 . . . D 36 THR HG21 . 30165 1 201 . 4 2 3 3 THR HG22 H 1 1.111 0.04 . 1 . . . D 36 THR HG22 . 30165 1 202 . 4 2 3 3 THR HG23 H 1 1.111 0.04 . 1 . . . D 36 THR HG23 . 30165 1 203 . 4 2 4 4 PRO HA H 1 4.254 0.04 . 1 . . . D 37 PRO HA . 30165 1 204 . 4 2 4 4 PRO HB2 H 1 1.838 0.04 . 2 . . . D 37 PRO HB2 . 30165 1 205 . 4 2 4 4 PRO HB3 H 1 1.708 0.04 . 2 . . . D 37 PRO HB3 . 30165 1 206 . 4 2 4 4 PRO HG2 H 1 1.582 0.04 . 2 . . . D 37 PRO HG2 . 30165 1 207 . 4 2 4 4 PRO HG3 H 1 1.582 0.04 . 2 . . . D 37 PRO HG3 . 30165 1 208 . 4 2 4 4 PRO HD2 H 1 3.745 0.04 . 2 . . . D 37 PRO HD2 . 30165 1 209 . 4 2 4 4 PRO HD3 H 1 3.580 0.04 . 2 . . . D 37 PRO HD3 . 30165 1 210 . 4 2 5 5 ILE H H 1 8.054 0.04 . 1 . . . D 38 ILE H . 30165 1 211 . 4 2 5 5 ILE HA H 1 4.060 0.04 . 1 . . . D 38 ILE HA . 30165 1 212 . 4 2 5 5 ILE HB H 1 1.678 0.04 . 1 . . . D 38 ILE HB . 30165 1 213 . 4 2 5 5 ILE HG13 H 1 1.211 0.04 . 2 . . . D 38 ILE HG13 . 30165 1 214 . 4 2 5 5 ILE HG21 H 1 0.661 0.04 . 1 . . . D 38 ILE HG21 . 30165 1 215 . 4 2 5 5 ILE HG22 H 1 0.661 0.04 . 1 . . . D 38 ILE HG22 . 30165 1 216 . 4 2 5 5 ILE HG23 H 1 0.661 0.04 . 1 . . . D 38 ILE HG23 . 30165 1 217 . 4 2 5 5 ILE HD11 H 1 0.661 0.04 . 1 . . . D 38 ILE HD11 . 30165 1 218 . 4 2 5 5 ILE HD12 H 1 0.661 0.04 . 1 . . . D 38 ILE HD12 . 30165 1 219 . 4 2 5 5 ILE HD13 H 1 0.661 0.04 . 1 . . . D 38 ILE HD13 . 30165 1 220 . 4 2 6 6 SER HA H 1 4.253 0.04 . 1 . . . D 39 SER HA . 30165 1 221 . 4 2 6 6 SER HB2 H 1 3.744 0.04 . 2 . . . D 39 SER HB2 . 30165 1 222 . 4 2 6 6 SER HB3 H 1 3.660 0.04 . 2 . . . D 39 SER HB3 . 30165 1 223 . 4 2 7 7 PHE H H 1 8.636 0.04 . 1 . . . D 40 PHE H . 30165 1 224 . 4 2 7 7 PHE HA H 1 5.150 0.04 . 1 . . . D 40 PHE HA . 30165 1 225 . 4 2 7 7 PHE HB2 H 1 2.486 0.04 . 2 . . . D 40 PHE HB2 . 30165 1 226 . 4 2 7 7 PHE HB3 H 1 2.330 0.04 . 2 . . . D 40 PHE HB3 . 30165 1 227 . 4 2 7 7 PHE HD1 H 1 6.692 0.04 . 3 . . . D 40 PHE HD1 . 30165 1 228 . 4 2 7 7 PHE HD2 H 1 6.692 0.04 . 3 . . . D 40 PHE HD2 . 30165 1 229 . 4 2 7 7 PHE HE1 H 1 7.016 0.04 . 3 . . . D 40 PHE HE1 . 30165 1 230 . 4 2 7 7 PHE HE2 H 1 7.016 0.04 . 3 . . . D 40 PHE HE2 . 30165 1 231 . 4 2 8 8 TYR H H 1 9.398 0.04 . 1 . . . D 41 TYR H . 30165 1 232 . 4 2 8 8 TYR HA H 1 4.556 0.04 . 1 . . . D 41 TYR HA . 30165 1 233 . 4 2 8 8 TYR HB2 H 1 2.912 0.04 . 1 . . . D 41 TYR HB2 . 30165 1 234 . 4 2 8 8 TYR HB3 H 1 2.912 0.04 . 1 . . . D 41 TYR HB3 . 30165 1 235 . 4 2 8 8 TYR HD1 H 1 6.948 0.04 . 3 . . . D 41 TYR HD1 . 30165 1 236 . 4 2 8 8 TYR HD2 H 1 6.948 0.04 . 3 . . . D 41 TYR HD2 . 30165 1 237 . 4 2 8 8 TYR HE1 H 1 6.690 0.04 . 3 . . . D 41 TYR HE1 . 30165 1 238 . 4 2 8 8 TYR HE2 H 1 6.690 0.04 . 3 . . . D 41 TYR HE2 . 30165 1 stop_ save_