data_25152 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25152 _Entry.Title ; Solution structure MTAbl13, a grafted MCoTI-II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-15 _Entry.Accession_date 2014-08-15 _Entry.Last_release_date 2015-10-12 _Entry.Original_release_date 2015-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Yen-Hua Huang . . . 25152 2 Conan Wang . . . 25152 3 David Craik . . . 25152 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' . 25152 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cyclotide . 25152 'trypsin inhibitor' . 25152 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25152 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 241 25152 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 . . 2015-10-12 . original BMRB . 25152 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MT8 'BMRB Entry Tracking System' 25152 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25152 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26264857 _Citation.Full_citation . _Citation.Title ; Design of substrate-based BCR-ABL kinase inhibitors using the cyclotide scaffold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _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 12974 _Citation.Page_last 12974 _Citation.Year 2015 _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 Yen-Hua Huang . . . 25152 1 2 Sonia Henriques . . . 25152 1 3 Conan Wang . . . 25152 1 4 Louise Thorstholm . . . 25152 1 5 Norelle Daly . . . 25152 1 6 Quentin Kaas . . . 25152 1 7 David Craik . . . 25152 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25152 _Assembly.ID 1 _Assembly.Name 'MTAbl13, a grafted MCoTI-II' _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 entity 1 $entity A . yes native no no . . . 25152 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 . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 25152 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 25152 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 25152 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25152 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; CEAIYAAPKCRRDSDCPGAC ICRGNGYCGEAIYAAPFAR ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4148.762 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1HA9 . "Solution Structure Of The Squash Trypsin Inhibitor Mcoti-Ii, Nmr, 30 Structures." . . . . . 53.85 34 100.00 100.00 7.28e-05 . . . . 25152 1 2 no PDB 1IB9 . "Solution Structure Of Mcoti-Ii, A Macrocyclic Trypsin Inhibitor" . . . . . 53.85 34 100.00 100.00 7.28e-05 . . . . 25152 1 3 no PDB 2IT8 . "Solution Structure Of A Linear Analog Of The Cyclic Squash Trypsin Inhibitor Mcoti-ii" . . . . . 53.85 30 100.00 100.00 6.58e-05 . . . . 25152 1 4 no PDB 2MT8 . "Solution Structure Mtabl13, A Grafted Mcoti-ii" . . . . . 100.00 39 100.00 100.00 1.84e-17 . . . . 25152 1 5 no PDB 4GUX . "Trypsin:mcoti-ii Complex" . . . . . 53.85 34 100.00 100.00 6.62e-05 . . . . 25152 1 6 no SP P82409 . "RecName: Full=Trypsin inhibitor 2; AltName: Full=MCoTI-II; AltName: Full=Trypsin inhibitor II" . . . . . 53.85 34 100.00 100.00 6.62e-05 . . . . 25152 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 CYS . 25152 1 2 2 GLU . 25152 1 3 3 ALA . 25152 1 4 4 ILE . 25152 1 5 5 TYR . 25152 1 6 6 ALA . 25152 1 7 7 ALA . 25152 1 8 8 PRO . 25152 1 9 9 LYS . 25152 1 10 10 CYS . 25152 1 11 11 ARG . 25152 1 12 12 ARG . 25152 1 13 13 ASP . 25152 1 14 14 SER . 25152 1 15 15 ASP . 25152 1 16 16 CYS . 25152 1 17 17 PRO . 25152 1 18 18 GLY . 25152 1 19 19 ALA . 25152 1 20 20 CYS . 25152 1 21 21 ILE . 25152 1 22 22 CYS . 25152 1 23 23 ARG . 25152 1 24 24 GLY . 25152 1 25 25 ASN . 25152 1 26 26 GLY . 25152 1 27 27 TYR . 25152 1 28 28 CYS . 25152 1 29 29 GLY . 25152 1 30 30 GLU . 25152 1 31 31 ALA . 25152 1 32 32 ILE . 25152 1 33 33 TYR . 25152 1 34 34 ALA . 25152 1 35 35 ALA . 25152 1 36 36 PRO . 25152 1 37 37 PHE . 25152 1 38 38 ALA . 25152 1 39 39 ARG . 25152 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 . CYS 1 1 25152 1 . GLU 2 2 25152 1 . ALA 3 3 25152 1 . ILE 4 4 25152 1 . TYR 5 5 25152 1 . ALA 6 6 25152 1 . ALA 7 7 25152 1 . PRO 8 8 25152 1 . LYS 9 9 25152 1 . CYS 10 10 25152 1 . ARG 11 11 25152 1 . ARG 12 12 25152 1 . ASP 13 13 25152 1 . SER 14 14 25152 1 . ASP 15 15 25152 1 . CYS 16 16 25152 1 . PRO 17 17 25152 1 . GLY 18 18 25152 1 . ALA 19 19 25152 1 . CYS 20 20 25152 1 . ILE 21 21 25152 1 . CYS 22 22 25152 1 . ARG 23 23 25152 1 . GLY 24 24 25152 1 . ASN 25 25 25152 1 . GLY 26 26 25152 1 . TYR 27 27 25152 1 . CYS 28 28 25152 1 . GLY 29 29 25152 1 . GLU 30 30 25152 1 . ALA 31 31 25152 1 . ILE 32 32 25152 1 . TYR 33 33 25152 1 . ALA 34 34 25152 1 . ALA 35 35 25152 1 . PRO 36 36 25152 1 . PHE 37 37 25152 1 . ALA 38 38 25152 1 . ARG 39 39 25152 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 25152 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25152 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 25152 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25152 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25152 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Internally referenced using DSS (1 uL in 550 uL of a 1 mg/ml stock)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 0.14 . . mM . . . . 25152 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25152 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25152 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25152 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity 'natural abundance' . . 1 $entity . . 0.14 . . mM . . . . 25152 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25152 2 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 25152 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25152 1 pH 3.6 . pH 25152 1 pressure 1 . atm 25152 1 temperature 298 . K 25152 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25152 _Software.ID 1 _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' . . 25152 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25152 1 'structure solution' 25152 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25152 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25152 _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 . 600 . . . 25152 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 25152 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25152 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25152 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25152 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25152 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25152 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25152 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 25152 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25152 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 25152 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25152 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 CYS HA H 1 4.683 0.001 . 1 . . . A 1 CYS HA . 25152 1 2 . 1 1 1 1 CYS HB2 H 1 3.005 0.002 . 1 . . . A 1 CYS HB2 . 25152 1 3 . 1 1 1 1 CYS HB3 H 1 3.005 0.002 . 1 . . . A 1 CYS HB3 . 25152 1 4 . 1 1 1 1 CYS H H 1 8.743 0.001 . 1 . . . A 1 CYS H1 . 25152 1 5 . 1 1 2 2 GLU H H 1 8.514 0.001 . 1 . . . A 2 GLU H . 25152 1 6 . 1 1 2 2 GLU HA H 1 4.461 0.003 . 1 . . . A 2 GLU HA . 25152 1 7 . 1 1 2 2 GLU HB2 H 1 2.041 0.000 . 2 . . . A 2 GLU HB2 . 25152 1 8 . 1 1 2 2 GLU HB3 H 1 2.227 0.003 . 2 . . . A 2 GLU HB3 . 25152 1 9 . 1 1 2 2 GLU HG2 H 1 2.478 0.001 . 1 . . . A 2 GLU HG2 . 25152 1 10 . 1 1 2 2 GLU HG3 H 1 2.478 0.001 . 1 . . . A 2 GLU HG3 . 25152 1 11 . 1 1 3 3 ALA H H 1 8.119 0.001 . 1 . . . A 3 ALA H . 25152 1 12 . 1 1 3 3 ALA HA H 1 4.433 0.002 . 1 . . . A 3 ALA HA . 25152 1 13 . 1 1 3 3 ALA HB1 H 1 1.392 0.001 . 1 . . . A 3 ALA HB1 . 25152 1 14 . 1 1 3 3 ALA HB2 H 1 1.392 0.001 . 1 . . . A 3 ALA HB2 . 25152 1 15 . 1 1 3 3 ALA HB3 H 1 1.392 0.001 . 1 . . . A 3 ALA HB3 . 25152 1 16 . 1 1 4 4 ILE H H 1 7.883 0.002 . 1 . . . A 4 ILE H . 25152 1 17 . 1 1 4 4 ILE HA H 1 4.049 0.002 . 1 . . . A 4 ILE HA . 25152 1 18 . 1 1 4 4 ILE HB H 1 1.801 0.002 . 1 . . . A 4 ILE HB . 25152 1 19 . 1 1 4 4 ILE HG12 H 1 1.290 0.004 . 2 . . . A 4 ILE HG12 . 25152 1 20 . 1 1 4 4 ILE HG13 H 1 1.081 0.002 . 2 . . . A 4 ILE HG13 . 25152 1 21 . 1 1 4 4 ILE HG21 H 1 0.752 0.003 . 1 . . . A 4 ILE HG21 . 25152 1 22 . 1 1 4 4 ILE HG22 H 1 0.752 0.003 . 1 . . . A 4 ILE HG22 . 25152 1 23 . 1 1 4 4 ILE HG23 H 1 0.752 0.003 . 1 . . . A 4 ILE HG23 . 25152 1 24 . 1 1 4 4 ILE HD11 H 1 0.859 0.002 . 1 . . . A 4 ILE HD11 . 25152 1 25 . 1 1 4 4 ILE HD12 H 1 0.859 0.002 . 1 . . . A 4 ILE HD12 . 25152 1 26 . 1 1 4 4 ILE HD13 H 1 0.859 0.002 . 1 . . . A 4 ILE HD13 . 25152 1 27 . 1 1 5 5 TYR H H 1 7.991 0.001 . 1 . . . A 5 TYR H . 25152 1 28 . 1 1 5 5 TYR HA H 1 4.566 0.002 . 1 . . . A 5 TYR HA . 25152 1 29 . 1 1 5 5 TYR HB2 H 1 3.012 0.002 . 2 . . . A 5 TYR HB2 . 25152 1 30 . 1 1 5 5 TYR HB3 H 1 3.171 0.002 . 2 . . . A 5 TYR HB3 . 25152 1 31 . 1 1 5 5 TYR HD1 H 1 7.202 0.002 . 3 . . . A 5 TYR HD1 . 25152 1 32 . 1 1 5 5 TYR HD2 H 1 7.202 0.002 . 3 . . . A 5 TYR HD2 . 25152 1 33 . 1 1 5 5 TYR HE1 H 1 6.901 0.001 . 3 . . . A 5 TYR HE1 . 25152 1 34 . 1 1 5 5 TYR HE2 H 1 6.901 0.001 . 3 . . . A 5 TYR HE2 . 25152 1 35 . 1 1 6 6 ALA H H 1 8.070 0.002 . 1 . . . A 6 ALA H . 25152 1 36 . 1 1 6 6 ALA HA H 1 4.288 0.001 . 1 . . . A 6 ALA HA . 25152 1 37 . 1 1 6 6 ALA HB1 H 1 1.366 0.001 . 1 . . . A 6 ALA HB1 . 25152 1 38 . 1 1 6 6 ALA HB2 H 1 1.366 0.001 . 1 . . . A 6 ALA HB2 . 25152 1 39 . 1 1 6 6 ALA HB3 H 1 1.366 0.001 . 1 . . . A 6 ALA HB3 . 25152 1 40 . 1 1 7 7 ALA H H 1 8.090 0.001 . 1 . . . A 7 ALA H . 25152 1 41 . 1 1 7 7 ALA HA H 1 4.543 0.002 . 1 . . . A 7 ALA HA . 25152 1 42 . 1 1 7 7 ALA HB1 H 1 1.482 0.004 . 1 . . . A 7 ALA HB1 . 25152 1 43 . 1 1 7 7 ALA HB2 H 1 1.482 0.004 . 1 . . . A 7 ALA HB2 . 25152 1 44 . 1 1 7 7 ALA HB3 H 1 1.482 0.004 . 1 . . . A 7 ALA HB3 . 25152 1 45 . 1 1 8 8 PRO HA H 1 4.660 0.001 . 1 . . . A 8 PRO HA . 25152 1 46 . 1 1 8 8 PRO HB2 H 1 2.393 0.002 . 2 . . . A 8 PRO HB2 . 25152 1 47 . 1 1 8 8 PRO HB3 H 1 2.134 0.001 . 2 . . . A 8 PRO HB3 . 25152 1 48 . 1 1 8 8 PRO HG2 H 1 2.134 0.001 . 2 . . . A 8 PRO HG2 . 25152 1 49 . 1 1 8 8 PRO HG3 H 1 2.066 0.001 . 2 . . . A 8 PRO HG3 . 25152 1 50 . 1 1 8 8 PRO HD2 H 1 3.989 0.003 . 2 . . . A 8 PRO HD2 . 25152 1 51 . 1 1 8 8 PRO HD3 H 1 3.574 0.006 . 2 . . . A 8 PRO HD3 . 25152 1 52 . 1 1 9 9 LYS H H 1 8.215 0.001 . 1 . . . A 9 LYS H . 25152 1 53 . 1 1 9 9 LYS HA H 1 4.427 0.002 . 1 . . . A 9 LYS HA . 25152 1 54 . 1 1 9 9 LYS HB2 H 1 1.762 0.003 . 1 . . . A 9 LYS HB2 . 25152 1 55 . 1 1 9 9 LYS HB3 H 1 1.762 0.003 . 1 . . . A 9 LYS HB3 . 25152 1 56 . 1 1 9 9 LYS HG2 H 1 1.466 0.006 . 2 . . . A 9 LYS HG2 . 25152 1 57 . 1 1 9 9 LYS HG3 H 1 1.109 0.003 . 2 . . . A 9 LYS HG3 . 25152 1 58 . 1 1 9 9 LYS HD2 H 1 1.610 0.005 . 1 . . . A 9 LYS HD2 . 25152 1 59 . 1 1 9 9 LYS HD3 H 1 1.610 0.005 . 1 . . . A 9 LYS HD3 . 25152 1 60 . 1 1 9 9 LYS HE2 H 1 3.006 0.000 . 1 . . . A 9 LYS HE2 . 25152 1 61 . 1 1 9 9 LYS HE3 H 1 3.006 0.000 . 1 . . . A 9 LYS HE3 . 25152 1 62 . 1 1 9 9 LYS HZ1 H 1 7.515 0.001 . 1 . . . A 9 LYS HZ1 . 25152 1 63 . 1 1 9 9 LYS HZ2 H 1 7.515 0.001 . 1 . . . A 9 LYS HZ2 . 25152 1 64 . 1 1 9 9 LYS HZ3 H 1 7.515 0.001 . 1 . . . A 9 LYS HZ3 . 25152 1 65 . 1 1 10 10 CYS H H 1 8.416 0.001 . 1 . . . A 10 CYS H . 25152 1 66 . 1 1 10 10 CYS HA H 1 4.897 0.001 . 1 . . . A 10 CYS HA . 25152 1 67 . 1 1 10 10 CYS HB2 H 1 3.248 0.001 . 2 . . . A 10 CYS HB2 . 25152 1 68 . 1 1 10 10 CYS HB3 H 1 3.098 0.002 . 2 . . . A 10 CYS HB3 . 25152 1 69 . 1 1 11 11 ARG H H 1 9.500 0.000 . 1 . . . A 11 ARG H . 25152 1 70 . 1 1 11 11 ARG HA H 1 4.496 0.001 . 1 . . . A 11 ARG HA . 25152 1 71 . 1 1 11 11 ARG HB2 H 1 1.812 0.001 . 2 . . . A 11 ARG HB2 . 25152 1 72 . 1 1 11 11 ARG HB3 H 1 1.948 0.000 . 2 . . . A 11 ARG HB3 . 25152 1 73 . 1 1 11 11 ARG HG2 H 1 1.698 0.001 . 1 . . . A 11 ARG HG2 . 25152 1 74 . 1 1 11 11 ARG HG3 H 1 1.698 0.001 . 1 . . . A 11 ARG HG3 . 25152 1 75 . 1 1 11 11 ARG HD2 H 1 3.254 0.003 . 1 . . . A 11 ARG HD2 . 25152 1 76 . 1 1 11 11 ARG HD3 H 1 3.254 0.003 . 1 . . . A 11 ARG HD3 . 25152 1 77 . 1 1 11 11 ARG HE H 1 7.381 0.000 . 1 . . . A 11 ARG HE . 25152 1 78 . 1 1 12 12 ARG H H 1 8.144 0.001 . 1 . . . A 12 ARG H . 25152 1 79 . 1 1 12 12 ARG HA H 1 4.790 0.002 . 1 . . . A 12 ARG HA . 25152 1 80 . 1 1 12 12 ARG HB2 H 1 2.094 0.002 . 2 . . . A 12 ARG HB2 . 25152 1 81 . 1 1 12 12 ARG HB3 H 1 1.872 0.002 . 2 . . . A 12 ARG HB3 . 25152 1 82 . 1 1 12 12 ARG HG2 H 1 1.523 0.004 . 2 . . . A 12 ARG HG2 . 25152 1 83 . 1 1 12 12 ARG HG3 H 1 1.633 0.003 . 2 . . . A 12 ARG HG3 . 25152 1 84 . 1 1 12 12 ARG HD2 H 1 3.233 0.007 . 1 . . . A 12 ARG HD2 . 25152 1 85 . 1 1 12 12 ARG HD3 H 1 3.233 0.007 . 1 . . . A 12 ARG HD3 . 25152 1 86 . 1 1 12 12 ARG HE H 1 7.226 0.004 . 1 . . . A 12 ARG HE . 25152 1 87 . 1 1 13 13 ASP H H 1 9.262 0.001 . 1 . . . A 13 ASP H . 25152 1 88 . 1 1 13 13 ASP HA H 1 4.205 0.002 . 1 . . . A 13 ASP HA . 25152 1 89 . 1 1 13 13 ASP HB2 H 1 2.837 0.005 . 2 . . . A 13 ASP HB2 . 25152 1 90 . 1 1 13 13 ASP HB3 H 1 2.995 0.007 . 2 . . . A 13 ASP HB3 . 25152 1 91 . 1 1 14 14 SER H H 1 8.233 0.001 . 1 . . . A 14 SER H . 25152 1 92 . 1 1 14 14 SER HA H 1 4.370 0.000 . 1 . . . A 14 SER HA . 25152 1 93 . 1 1 14 14 SER HB2 H 1 3.901 0.003 . 2 . . . A 14 SER HB2 . 25152 1 94 . 1 1 14 14 SER HB3 H 1 4.186 0.001 . 2 . . . A 14 SER HB3 . 25152 1 95 . 1 1 15 15 ASP H H 1 7.802 0.001 . 1 . . . A 15 ASP H . 25152 1 96 . 1 1 15 15 ASP HA H 1 4.697 0.001 . 1 . . . A 15 ASP HA . 25152 1 97 . 1 1 15 15 ASP HB2 H 1 3.081 0.003 . 1 . . . A 15 ASP HB2 . 25152 1 98 . 1 1 15 15 ASP HB3 H 1 3.081 0.003 . 1 . . . A 15 ASP HB3 . 25152 1 99 . 1 1 16 16 CYS H H 1 8.184 0.001 . 1 . . . A 16 CYS H . 25152 1 100 . 1 1 16 16 CYS HA H 1 5.141 0.002 . 1 . . . A 16 CYS HA . 25152 1 101 . 1 1 16 16 CYS HB2 H 1 3.022 0.002 . 2 . . . A 16 CYS HB2 . 25152 1 102 . 1 1 16 16 CYS HB3 H 1 2.706 0.002 . 2 . . . A 16 CYS HB3 . 25152 1 103 . 1 1 17 17 PRO HA H 1 4.672 0.004 . 1 . . . A 17 PRO HA . 25152 1 104 . 1 1 17 17 PRO HB2 H 1 2.018 0.003 . 2 . . . A 17 PRO HB2 . 25152 1 105 . 1 1 17 17 PRO HB3 H 1 2.352 0.002 . 2 . . . A 17 PRO HB3 . 25152 1 106 . 1 1 17 17 PRO HG2 H 1 2.142 0.000 . 1 . . . A 17 PRO HG2 . 25152 1 107 . 1 1 17 17 PRO HG3 H 1 2.142 0.000 . 1 . . . A 17 PRO HG3 . 25152 1 108 . 1 1 17 17 PRO HD2 H 1 3.464 0.002 . 2 . . . A 17 PRO HD2 . 25152 1 109 . 1 1 17 17 PRO HD3 H 1 3.994 0.001 . 2 . . . A 17 PRO HD3 . 25152 1 110 . 1 1 18 18 GLY H H 1 8.579 0.002 . 1 . . . A 18 GLY H . 25152 1 111 . 1 1 18 18 GLY HA2 H 1 3.881 0.001 . 1 . . . A 18 GLY HA2 . 25152 1 112 . 1 1 18 18 GLY HA3 H 1 3.881 0.001 . 1 . . . A 18 GLY HA3 . 25152 1 113 . 1 1 19 19 ALA H H 1 8.626 0.002 . 1 . . . A 19 ALA H . 25152 1 114 . 1 1 19 19 ALA HA H 1 4.463 0.000 . 1 . . . A 19 ALA HA . 25152 1 115 . 1 1 19 19 ALA HB1 H 1 1.459 0.000 . 1 . . . A 19 ALA HB1 . 25152 1 116 . 1 1 19 19 ALA HB2 H 1 1.459 0.000 . 1 . . . A 19 ALA HB2 . 25152 1 117 . 1 1 19 19 ALA HB3 H 1 1.459 0.000 . 1 . . . A 19 ALA HB3 . 25152 1 118 . 1 1 20 20 CYS H H 1 8.172 0.001 . 1 . . . A 20 CYS H . 25152 1 119 . 1 1 20 20 CYS HA H 1 4.713 0.002 . 1 . . . A 20 CYS HA . 25152 1 120 . 1 1 20 20 CYS HB2 H 1 3.243 0.007 . 2 . . . A 20 CYS HB2 . 25152 1 121 . 1 1 20 20 CYS HB3 H 1 3.323 0.002 . 2 . . . A 20 CYS HB3 . 25152 1 122 . 1 1 21 21 ILE H H 1 8.947 0.003 . 1 . . . A 21 ILE H . 25152 1 123 . 1 1 21 21 ILE HA H 1 4.501 0.002 . 1 . . . A 21 ILE HA . 25152 1 124 . 1 1 21 21 ILE HB H 1 1.999 0.002 . 1 . . . A 21 ILE HB . 25152 1 125 . 1 1 21 21 ILE HG12 H 1 1.177 0.004 . 2 . . . A 21 ILE HG12 . 25152 1 126 . 1 1 21 21 ILE HG13 H 1 1.047 0.001 . 2 . . . A 21 ILE HG13 . 25152 1 127 . 1 1 21 21 ILE HG21 H 1 0.905 0.003 . 1 . . . A 21 ILE HG21 . 25152 1 128 . 1 1 21 21 ILE HG22 H 1 0.905 0.003 . 1 . . . A 21 ILE HG22 . 25152 1 129 . 1 1 21 21 ILE HG23 H 1 0.905 0.003 . 1 . . . A 21 ILE HG23 . 25152 1 130 . 1 1 21 21 ILE HD11 H 1 0.857 0.016 . 1 . . . A 21 ILE HD11 . 25152 1 131 . 1 1 21 21 ILE HD12 H 1 0.857 0.016 . 1 . . . A 21 ILE HD12 . 25152 1 132 . 1 1 21 21 ILE HD13 H 1 0.857 0.016 . 1 . . . A 21 ILE HD13 . 25152 1 133 . 1 1 22 22 CYS H H 1 9.234 0.001 . 1 . . . A 22 CYS H . 25152 1 134 . 1 1 22 22 CYS HA H 1 4.934 0.008 . 1 . . . A 22 CYS HA . 25152 1 135 . 1 1 22 22 CYS HB2 H 1 2.856 0.003 . 2 . . . A 22 CYS HB2 . 25152 1 136 . 1 1 22 22 CYS HB3 H 1 2.571 0.002 . 2 . . . A 22 CYS HB3 . 25152 1 137 . 1 1 23 23 ARG H H 1 8.231 0.002 . 1 . . . A 23 ARG H . 25152 1 138 . 1 1 23 23 ARG HA H 1 4.412 0.001 . 1 . . . A 23 ARG HA . 25152 1 139 . 1 1 23 23 ARG HB2 H 1 2.075 0.003 . 2 . . . A 23 ARG HB2 . 25152 1 140 . 1 1 23 23 ARG HB3 H 1 2.455 0.003 . 2 . . . A 23 ARG HB3 . 25152 1 141 . 1 1 23 23 ARG HG2 H 1 1.776 0.002 . 2 . . . A 23 ARG HG2 . 25152 1 142 . 1 1 23 23 ARG HG3 H 1 1.637 0.003 . 2 . . . A 23 ARG HG3 . 25152 1 143 . 1 1 23 23 ARG HD2 H 1 3.256 0.000 . 1 . . . A 23 ARG HD2 . 25152 1 144 . 1 1 23 23 ARG HD3 H 1 3.256 0.000 . 1 . . . A 23 ARG HD3 . 25152 1 145 . 1 1 23 23 ARG HE H 1 7.060 0.000 . 1 . . . A 23 ARG HE . 25152 1 146 . 1 1 24 24 GLY H H 1 8.892 0.001 . 1 . . . A 24 GLY H . 25152 1 147 . 1 1 24 24 GLY HA2 H 1 3.981 0.001 . 1 . . . A 24 GLY HA2 . 25152 1 148 . 1 1 24 24 GLY HA3 H 1 3.981 0.001 . 1 . . . A 24 GLY HA3 . 25152 1 149 . 1 1 25 25 ASN H H 1 7.912 0.001 . 1 . . . A 25 ASN H . 25152 1 150 . 1 1 25 25 ASN HA H 1 4.748 0.001 . 1 . . . A 25 ASN HA . 25152 1 151 . 1 1 25 25 ASN HB2 H 1 2.935 0.002 . 2 . . . A 25 ASN HB2 . 25152 1 152 . 1 1 25 25 ASN HB3 H 1 3.346 0.001 . 2 . . . A 25 ASN HB3 . 25152 1 153 . 1 1 25 25 ASN HD21 H 1 6.595 0.000 . 2 . . . A 25 ASN HD21 . 25152 1 154 . 1 1 25 25 ASN HD22 H 1 7.618 0.001 . 2 . . . A 25 ASN HD22 . 25152 1 155 . 1 1 26 26 GLY H H 1 8.406 0.002 . 1 . . . A 26 GLY H . 25152 1 156 . 1 1 26 26 GLY HA2 H 1 4.062 0.002 . 2 . . . A 26 GLY HA2 . 25152 1 157 . 1 1 26 26 GLY HA3 H 1 3.754 0.002 . 2 . . . A 26 GLY HA3 . 25152 1 158 . 1 1 27 27 TYR H H 1 7.365 0.002 . 1 . . . A 27 TYR H . 25152 1 159 . 1 1 27 27 TYR HA H 1 5.111 0.001 . 1 . . . A 27 TYR HA . 25152 1 160 . 1 1 27 27 TYR HB2 H 1 2.915 0.002 . 2 . . . A 27 TYR HB2 . 25152 1 161 . 1 1 27 27 TYR HB3 H 1 2.694 0.002 . 2 . . . A 27 TYR HB3 . 25152 1 162 . 1 1 27 27 TYR HD1 H 1 6.996 0.002 . 3 . . . A 27 TYR HD1 . 25152 1 163 . 1 1 27 27 TYR HD2 H 1 6.996 0.002 . 3 . . . A 27 TYR HD2 . 25152 1 164 . 1 1 27 27 TYR HE1 H 1 6.860 0.018 . 3 . . . A 27 TYR HE1 . 25152 1 165 . 1 1 27 27 TYR HE2 H 1 6.860 0.018 . 3 . . . A 27 TYR HE2 . 25152 1 166 . 1 1 28 28 CYS H H 1 8.779 0.001 . 1 . . . A 28 CYS H . 25152 1 167 . 1 1 28 28 CYS HA H 1 5.404 0.002 . 1 . . . A 28 CYS HA . 25152 1 168 . 1 1 28 28 CYS HB2 H 1 2.853 0.001 . 1 . . . A 28 CYS HB2 . 25152 1 169 . 1 1 28 28 CYS HB3 H 1 2.853 0.001 . 1 . . . A 28 CYS HB3 . 25152 1 170 . 1 1 29 29 GLY H H 1 9.745 0.001 . 1 . . . A 29 GLY H . 25152 1 171 . 1 1 29 29 GLY HA2 H 1 3.889 0.002 . 2 . . . A 29 GLY HA2 . 25152 1 172 . 1 1 29 29 GLY HA3 H 1 4.511 0.001 . 2 . . . A 29 GLY HA3 . 25152 1 173 . 1 1 30 30 GLU H H 1 8.585 0.002 . 1 . . . A 30 GLU H . 25152 1 174 . 1 1 30 30 GLU HA H 1 4.503 0.002 . 1 . . . A 30 GLU HA . 25152 1 175 . 1 1 30 30 GLU HB2 H 1 2.084 0.002 . 2 . . . A 30 GLU HB2 . 25152 1 176 . 1 1 30 30 GLU HB3 H 1 1.989 0.004 . 2 . . . A 30 GLU HB3 . 25152 1 177 . 1 1 30 30 GLU HG2 H 1 2.577 0.000 . 1 . . . A 30 GLU HG2 . 25152 1 178 . 1 1 30 30 GLU HG3 H 1 2.577 0.000 . 1 . . . A 30 GLU HG3 . 25152 1 179 . 1 1 31 31 ALA H H 1 8.829 0.002 . 1 . . . A 31 ALA H . 25152 1 180 . 1 1 31 31 ALA HA H 1 4.254 0.002 . 1 . . . A 31 ALA HA . 25152 1 181 . 1 1 31 31 ALA HB1 H 1 1.362 0.002 . 1 . . . A 31 ALA HB1 . 25152 1 182 . 1 1 31 31 ALA HB2 H 1 1.362 0.002 . 1 . . . A 31 ALA HB2 . 25152 1 183 . 1 1 31 31 ALA HB3 H 1 1.362 0.002 . 1 . . . A 31 ALA HB3 . 25152 1 184 . 1 1 32 32 ILE H H 1 8.156 0.003 . 1 . . . A 32 ILE H . 25152 1 185 . 1 1 32 32 ILE HA H 1 3.965 0.000 . 1 . . . A 32 ILE HA . 25152 1 186 . 1 1 32 32 ILE HB H 1 1.769 0.001 . 1 . . . A 32 ILE HB . 25152 1 187 . 1 1 32 32 ILE HG12 H 1 1.147 0.001 . 2 . . . A 32 ILE HG12 . 25152 1 188 . 1 1 32 32 ILE HG13 H 1 1.385 0.001 . 2 . . . A 32 ILE HG13 . 25152 1 189 . 1 1 32 32 ILE HG21 H 1 0.768 0.001 . 1 . . . A 32 ILE HG21 . 25152 1 190 . 1 1 32 32 ILE HG22 H 1 0.768 0.001 . 1 . . . A 32 ILE HG22 . 25152 1 191 . 1 1 32 32 ILE HG23 H 1 0.768 0.001 . 1 . . . A 32 ILE HG23 . 25152 1 192 . 1 1 32 32 ILE HD11 H 1 0.879 0.002 . 1 . . . A 32 ILE HD11 . 25152 1 193 . 1 1 32 32 ILE HD12 H 1 0.879 0.002 . 1 . . . A 32 ILE HD12 . 25152 1 194 . 1 1 32 32 ILE HD13 H 1 0.879 0.002 . 1 . . . A 32 ILE HD13 . 25152 1 195 . 1 1 33 33 TYR H H 1 7.746 0.001 . 1 . . . A 33 TYR H . 25152 1 196 . 1 1 33 33 TYR HA H 1 4.633 0.001 . 1 . . . A 33 TYR HA . 25152 1 197 . 1 1 33 33 TYR HB2 H 1 3.065 0.002 . 2 . . . A 33 TYR HB2 . 25152 1 198 . 1 1 33 33 TYR HB3 H 1 3.112 0.000 . 2 . . . A 33 TYR HB3 . 25152 1 199 . 1 1 33 33 TYR HD1 H 1 7.167 0.001 . 3 . . . A 33 TYR HD1 . 25152 1 200 . 1 1 33 33 TYR HD2 H 1 7.167 0.001 . 3 . . . A 33 TYR HD2 . 25152 1 201 . 1 1 33 33 TYR HE1 H 1 6.890 0.000 . 3 . . . A 33 TYR HE1 . 25152 1 202 . 1 1 33 33 TYR HE2 H 1 6.890 0.000 . 3 . . . A 33 TYR HE2 . 25152 1 203 . 1 1 34 34 ALA H H 1 7.802 0.001 . 1 . . . A 34 ALA H . 25152 1 204 . 1 1 34 34 ALA HA H 1 4.262 0.001 . 1 . . . A 34 ALA HA . 25152 1 205 . 1 1 34 34 ALA HB1 H 1 1.384 0.000 . 1 . . . A 34 ALA HB1 . 25152 1 206 . 1 1 34 34 ALA HB2 H 1 1.384 0.000 . 1 . . . A 34 ALA HB2 . 25152 1 207 . 1 1 34 34 ALA HB3 H 1 1.384 0.000 . 1 . . . A 34 ALA HB3 . 25152 1 208 . 1 1 35 35 ALA H H 1 8.169 0.001 . 1 . . . A 35 ALA H . 25152 1 209 . 1 1 35 35 ALA HA H 1 4.544 0.000 . 1 . . . A 35 ALA HA . 25152 1 210 . 1 1 35 35 ALA HB1 H 1 1.320 0.004 . 1 . . . A 35 ALA HB1 . 25152 1 211 . 1 1 35 35 ALA HB2 H 1 1.320 0.004 . 1 . . . A 35 ALA HB2 . 25152 1 212 . 1 1 35 35 ALA HB3 H 1 1.320 0.004 . 1 . . . A 35 ALA HB3 . 25152 1 213 . 1 1 36 36 PRO HA H 1 4.286 0.001 . 1 . . . A 36 PRO HA . 25152 1 214 . 1 1 36 36 PRO HB2 H 1 2.190 0.003 . 2 . . . A 36 PRO HB2 . 25152 1 215 . 1 1 36 36 PRO HB3 H 1 1.706 0.002 . 2 . . . A 36 PRO HB3 . 25152 1 216 . 1 1 36 36 PRO HG2 H 1 2.011 0.004 . 1 . . . A 36 PRO HG2 . 25152 1 217 . 1 1 36 36 PRO HG3 H 1 2.011 0.004 . 1 . . . A 36 PRO HG3 . 25152 1 218 . 1 1 36 36 PRO HD2 H 1 3.801 0.003 . 2 . . . A 36 PRO HD2 . 25152 1 219 . 1 1 36 36 PRO HD3 H 1 3.638 0.003 . 2 . . . A 36 PRO HD3 . 25152 1 220 . 1 1 37 37 PHE H H 1 7.820 0.001 . 1 . . . A 37 PHE H . 25152 1 221 . 1 1 37 37 PHE HA H 1 4.605 0.001 . 1 . . . A 37 PHE HA . 25152 1 222 . 1 1 37 37 PHE HB2 H 1 3.203 0.002 . 2 . . . A 37 PHE HB2 . 25152 1 223 . 1 1 37 37 PHE HB3 H 1 3.242 0.002 . 2 . . . A 37 PHE HB3 . 25152 1 224 . 1 1 37 37 PHE HD1 H 1 7.283 0.001 . 1 . . . A 37 PHE HD1 . 25152 1 225 . 1 1 37 37 PHE HD2 H 1 7.283 0.001 . 1 . . . A 37 PHE HD2 . 25152 1 226 . 1 1 37 37 PHE HE1 H 1 7.420 0.001 . 1 . . . A 37 PHE HE1 . 25152 1 227 . 1 1 37 37 PHE HE2 H 1 7.420 0.001 . 1 . . . A 37 PHE HE2 . 25152 1 228 . 1 1 38 38 ALA H H 1 7.812 0.001 . 1 . . . A 38 ALA H . 25152 1 229 . 1 1 38 38 ALA HA H 1 4.402 0.001 . 1 . . . A 38 ALA HA . 25152 1 230 . 1 1 38 38 ALA HB1 H 1 1.375 0.003 . 1 . . . A 38 ALA HB1 . 25152 1 231 . 1 1 38 38 ALA HB2 H 1 1.375 0.003 . 1 . . . A 38 ALA HB2 . 25152 1 232 . 1 1 38 38 ALA HB3 H 1 1.375 0.003 . 1 . . . A 38 ALA HB3 . 25152 1 233 . 1 1 39 39 ARG H H 1 8.287 0.001 . 1 . . . A 39 ARG H . 25152 1 234 . 1 1 39 39 ARG HA H 1 4.482 0.002 . 1 . . . A 39 ARG HA . 25152 1 235 . 1 1 39 39 ARG HB2 H 1 1.786 0.002 . 2 . . . A 39 ARG HB2 . 25152 1 236 . 1 1 39 39 ARG HB3 H 1 1.885 0.004 . 2 . . . A 39 ARG HB3 . 25152 1 237 . 1 1 39 39 ARG HG2 H 1 1.691 0.000 . 2 . . . A 39 ARG HG2 . 25152 1 238 . 1 1 39 39 ARG HG3 H 1 1.645 0.001 . 2 . . . A 39 ARG HG3 . 25152 1 239 . 1 1 39 39 ARG HD2 H 1 3.238 0.000 . 1 . . . A 39 ARG HD2 . 25152 1 240 . 1 1 39 39 ARG HD3 H 1 3.238 0.000 . 1 . . . A 39 ARG HD3 . 25152 1 241 . 1 1 39 39 ARG HE H 1 7.239 0.000 . 1 . . . A 39 ARG HE . 25152 1 stop_ save_