data_19874 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19874 _Entry.Title ; Solution Structure of kalata B1[W23WW] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-26 _Entry.Accession_date 2014-03-26 _Entry.Last_release_date 2015-05-26 _Entry.Original_release_date 2015-05-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 'Sonia Troeira' Henriques . . . 19874 2 Yen-Hua Huang . . . 19874 3 Stephanie Chaousis . . . 19874 4 Conan Wang . . . 19874 5 David Craik . . . 19874 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' . 19874 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cyclotide . 19874 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19874 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 175 19874 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 . . 2015-05-26 . original BMRB . 19874 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MN1 'BMRB Entry Tracking System' 19874 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19874 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25099014 _Citation.Full_citation . _Citation.Title ; Anticancer and toxic properties of cyclotides are dependent on phosphatidylethanolamine phospholipid targeting ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 13 _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 1956 _Citation.Page_last 1965 _Citation.Year 2014 _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 'Sonia Troeira' Henriques . . . 19874 1 2 Yen-Hua Huang . . . 19874 1 3 Stephanie Chaousis . . . 19874 1 4 Conan Wang . . . 19874 1 5 David Craik . . . 19874 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19874 _Assembly.ID 1 _Assembly.Name 'kalata B1[W23WW]' _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 'kalata B1[W23WW]' 1 $kalata_B1-W23WW A . yes native no no . . . 19874 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_kalata_B1-W23WW _Entity.Sf_category entity _Entity.Sf_framecode kalata_B1-W23WW _Entity.Entry_ID 19874 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'kalata B1[W23WW]' _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 ; GLPVCGETCVGGTCNTPGCT CSWWPVCTRN ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3103.556 _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 1KAL . "Elucidation Of The Primary And Three-Dimensional Structure Of The Uterotonic Polypeptide Kalata B1" . . . . . 70.00 29 100.00 100.00 2.20e-03 . . . . 19874 1 2 no PDB 2MN1 . "Solution Structure Of Kalata B1[w23ww]" . . . . . 100.00 30 100.00 100.00 1.17e-10 . . . . 19874 1 3 no PIR A56283 . "kalata B1 [validated] - Oldenlandia affinis" . . . . . 70.00 29 100.00 100.00 1.84e-03 . . . . 19874 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 . 19874 1 2 2 LEU . 19874 1 3 3 PRO . 19874 1 4 4 VAL . 19874 1 5 5 CYS . 19874 1 6 6 GLY . 19874 1 7 7 GLU . 19874 1 8 8 THR . 19874 1 9 9 CYS . 19874 1 10 10 VAL . 19874 1 11 11 GLY . 19874 1 12 12 GLY . 19874 1 13 13 THR . 19874 1 14 14 CYS . 19874 1 15 15 ASN . 19874 1 16 16 THR . 19874 1 17 17 PRO . 19874 1 18 18 GLY . 19874 1 19 19 CYS . 19874 1 20 20 THR . 19874 1 21 21 CYS . 19874 1 22 22 SER . 19874 1 23 23 TRP . 19874 1 24 24 TRP . 19874 1 25 25 PRO . 19874 1 26 26 VAL . 19874 1 27 27 CYS . 19874 1 28 28 THR . 19874 1 29 29 ARG . 19874 1 30 30 ASN . 19874 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 19874 1 . LEU 2 2 19874 1 . PRO 3 3 19874 1 . VAL 4 4 19874 1 . CYS 5 5 19874 1 . GLY 6 6 19874 1 . GLU 7 7 19874 1 . THR 8 8 19874 1 . CYS 9 9 19874 1 . VAL 10 10 19874 1 . GLY 11 11 19874 1 . GLY 12 12 19874 1 . THR 13 13 19874 1 . CYS 14 14 19874 1 . ASN 15 15 19874 1 . THR 16 16 19874 1 . PRO 17 17 19874 1 . GLY 18 18 19874 1 . CYS 19 19 19874 1 . THR 20 20 19874 1 . CYS 21 21 19874 1 . SER 22 22 19874 1 . TRP 23 23 19874 1 . TRP 24 24 19874 1 . PRO 25 25 19874 1 . VAL 26 26 19874 1 . CYS 27 27 19874 1 . THR 28 28 19874 1 . ARG 29 29 19874 1 . ASN 30 30 19874 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 19874 _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 $kalata_B1-W23WW . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 19874 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 19874 _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 $kalata_B1-W23WW . 'chemical synthesis' . . . . . . . . . . . . . . . . 19874 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19874 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '30% v/v acetonitrile' _Sample.Aggregate_sample_number . _Sample.Solvent_system acetonitrile/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 kalata_B1-W23WW 'natural abundance' . . 1 $kalata_B1-W23WW . . 1 . . mM . . . . 19874 1 2 acetonitrile 'natural abundance' . . . . . . 30 . . v/v . . . . 19874 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 19874 _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 19874 1 pH 3.5 . pH 19874 1 pressure 1 . atm 19874 1 temperature 298 . K 19874 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19874 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19874 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19874 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19874 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19874 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19874 2 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 19874 _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 19874 _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 . . . 19874 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 19874 _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 . . . . . . . . . . . . . . . . 19874 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19874 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 19874 _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 acetonitrile 'methyl protons' . . . . ppm 1.94 internal direct 1.00000000 . . . . . . . . . 19874 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 19874 _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' . . . 19874 1 2 '2D 1H-1H NOESY' . . . 19874 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 HA2 H 1 4.141 0.004 . . . . . A 1 GLY HA2 . 19874 1 2 . 1 1 1 1 GLY HA3 H 1 3.418 0.005 . . . . . A 1 GLY HA3 . 19874 1 3 . 1 1 2 2 LEU H H 1 7.598 0.004 . . . . . A 2 LEU H . 19874 1 4 . 1 1 2 2 LEU HA H 1 4.927 0.003 . . . . . A 2 LEU HA . 19874 1 5 . 1 1 2 2 LEU HB2 H 1 1.584 0.007 . . . . . A 2 LEU HB2 . 19874 1 6 . 1 1 2 2 LEU HB3 H 1 1.822 0.003 . . . . . A 2 LEU HB3 . 19874 1 7 . 1 1 2 2 LEU HG H 1 1.302 0.003 . . . . . A 2 LEU HG . 19874 1 8 . 1 1 2 2 LEU HD21 H 1 0.858 0.003 . . . . . A 2 LEU HD21 . 19874 1 9 . 1 1 2 2 LEU HD22 H 1 0.858 0.003 . . . . . A 2 LEU HD22 . 19874 1 10 . 1 1 2 2 LEU HD23 H 1 0.858 0.003 . . . . . A 2 LEU HD23 . 19874 1 11 . 1 1 3 3 PRO HA H 1 4.974 0.003 . . . . . A 3 PRO HA . 19874 1 12 . 1 1 3 3 PRO HB2 H 1 1.515 0.003 . . . . . A 3 PRO HB2 . 19874 1 13 . 1 1 3 3 PRO HB3 H 1 2.381 0.003 . . . . . A 3 PRO HB3 . 19874 1 14 . 1 1 3 3 PRO HG2 H 1 1.954 0.016 . . . . . A 3 PRO HG2 . 19874 1 15 . 1 1 3 3 PRO HG3 H 1 1.96 0.017 . . . . . A 3 PRO HG3 . 19874 1 16 . 1 1 3 3 PRO HD2 H 1 3.579 0.003 . . . . . A 3 PRO HD2 . 19874 1 17 . 1 1 3 3 PRO HD3 H 1 3.578 0.004 . . . . . A 3 PRO HD3 . 19874 1 18 . 1 1 4 4 VAL H H 1 7.947 0.003 . . . . . A 4 VAL H . 19874 1 19 . 1 1 4 4 VAL HA H 1 4.556 0.001 . . . . . A 4 VAL HA . 19874 1 20 . 1 1 4 4 VAL HB H 1 2.476 0.002 . . . . . A 4 VAL HB . 19874 1 21 . 1 1 4 4 VAL HG11 H 1 0.735 0.009 . . . . . A 4 VAL HG11 . 19874 1 22 . 1 1 4 4 VAL HG12 H 1 0.735 0.009 . . . . . A 4 VAL HG12 . 19874 1 23 . 1 1 4 4 VAL HG13 H 1 0.735 0.009 . . . . . A 4 VAL HG13 . 19874 1 24 . 1 1 4 4 VAL HG21 H 1 0.739 0.009 . . . . . A 4 VAL HG21 . 19874 1 25 . 1 1 4 4 VAL HG22 H 1 0.739 0.009 . . . . . A 4 VAL HG22 . 19874 1 26 . 1 1 4 4 VAL HG23 H 1 0.739 0.009 . . . . . A 4 VAL HG23 . 19874 1 27 . 1 1 5 5 CYS H H 1 8.087 0.002 . . . . . A 5 CYS H . 19874 1 28 . 1 1 5 5 CYS HA H 1 4.296 0.003 . . . . . A 5 CYS HA . 19874 1 29 . 1 1 5 5 CYS HB2 H 1 2.921 0.002 . . . . . A 5 CYS HB2 . 19874 1 30 . 1 1 5 5 CYS HB3 H 1 3.235 0.005 . . . . . A 5 CYS HB3 . 19874 1 31 . 1 1 6 6 GLY H H 1 8.395 0.002 . . . . . A 6 GLY H . 19874 1 32 . 1 1 6 6 GLY HA2 H 1 3.687 0.004 . . . . . A 6 GLY HA2 . 19874 1 33 . 1 1 6 6 GLY HA3 H 1 3.619 0.002 . . . . . A 6 GLY HA3 . 19874 1 34 . 1 1 7 7 GLU H H 1 6.931 0.003 . . . . . A 7 GLU H . 19874 1 35 . 1 1 7 7 GLU HA H 1 4.666 0.007 . . . . . A 7 GLU HA . 19874 1 36 . 1 1 7 7 GLU HB2 H 1 2.306 0.004 . . . . . A 7 GLU HB2 . 19874 1 37 . 1 1 7 7 GLU HB3 H 1 2.306 0.004 . . . . . A 7 GLU HB3 . 19874 1 38 . 1 1 7 7 GLU HG2 H 1 1.827 0.007 . . . . . A 7 GLU HG2 . 19874 1 39 . 1 1 7 7 GLU HG3 H 1 1.888 0.002 . . . . . A 7 GLU HG3 . 19874 1 40 . 1 1 8 8 THR H H 1 8.194 0.002 . . . . . A 8 THR H . 19874 1 41 . 1 1 8 8 THR HA H 1 4.671 0.005 . . . . . A 8 THR HA . 19874 1 42 . 1 1 8 8 THR HB H 1 4.26 0.003 . . . . . A 8 THR HB . 19874 1 43 . 1 1 8 8 THR HG21 H 1 0.979 0.003 . . . . . A 8 THR HG21 . 19874 1 44 . 1 1 8 8 THR HG22 H 1 0.979 0.003 . . . . . A 8 THR HG22 . 19874 1 45 . 1 1 8 8 THR HG23 H 1 0.979 0.003 . . . . . A 8 THR HG23 . 19874 1 46 . 1 1 9 9 CYS H H 1 8.527 0.002 . . . . . A 9 CYS H . 19874 1 47 . 1 1 9 9 CYS HA H 1 4.825 0.004 . . . . . A 9 CYS HA . 19874 1 48 . 1 1 9 9 CYS HB2 H 1 3.014 0.004 . . . . . A 9 CYS HB2 . 19874 1 49 . 1 1 9 9 CYS HB3 H 1 2.759 0.003 . . . . . A 9 CYS HB3 . 19874 1 50 . 1 1 10 10 VAL H H 1 8.494 0.002 . . . . . A 10 VAL H . 19874 1 51 . 1 1 10 10 VAL HA H 1 3.725 0.004 . . . . . A 10 VAL HA . 19874 1 52 . 1 1 10 10 VAL HB H 1 1.918 0.007 . . . . . A 10 VAL HB . 19874 1 53 . 1 1 10 10 VAL HG11 H 1 0.845 0.003 . . . . . A 10 VAL HG11 . 19874 1 54 . 1 1 10 10 VAL HG12 H 1 0.845 0.003 . . . . . A 10 VAL HG12 . 19874 1 55 . 1 1 10 10 VAL HG13 H 1 0.845 0.003 . . . . . A 10 VAL HG13 . 19874 1 56 . 1 1 10 10 VAL HG21 H 1 0.902 0.004 . . . . . A 10 VAL HG21 . 19874 1 57 . 1 1 10 10 VAL HG22 H 1 0.902 0.004 . . . . . A 10 VAL HG22 . 19874 1 58 . 1 1 10 10 VAL HG23 H 1 0.902 0.004 . . . . . A 10 VAL HG23 . 19874 1 59 . 1 1 11 11 GLY H H 1 8.571 0.003 . . . . . A 11 GLY H . 19874 1 60 . 1 1 11 11 GLY HA2 H 1 3.727 0.004 . . . . . A 11 GLY HA2 . 19874 1 61 . 1 1 11 11 GLY HA3 H 1 4.129 0.005 . . . . . A 11 GLY HA3 . 19874 1 62 . 1 1 12 12 GLY H H 1 8.164 0.002 . . . . . A 12 GLY H . 19874 1 63 . 1 1 12 12 GLY HA2 H 1 3.949 0.007 . . . . . A 12 GLY HA2 . 19874 1 64 . 1 1 12 12 GLY HA3 H 1 4.281 0.002 . . . . . A 12 GLY HA3 . 19874 1 65 . 1 1 13 13 THR H H 1 7.671 0.004 . . . . . A 13 THR H . 19874 1 66 . 1 1 13 13 THR HA H 1 4.607 0.002 . . . . . A 13 THR HA . 19874 1 67 . 1 1 13 13 THR HB H 1 3.997 0.002 . . . . . A 13 THR HB . 19874 1 68 . 1 1 13 13 THR HG21 H 1 1.034 0.003 . . . . . A 13 THR HG21 . 19874 1 69 . 1 1 13 13 THR HG22 H 1 1.034 0.003 . . . . . A 13 THR HG22 . 19874 1 70 . 1 1 13 13 THR HG23 H 1 1.034 0.003 . . . . . A 13 THR HG23 . 19874 1 71 . 1 1 14 14 CYS H H 1 8.397 0.002 . . . . . A 14 CYS H . 19874 1 72 . 1 1 14 14 CYS HA H 1 4.602 0.001 . . . . . A 14 CYS HA . 19874 1 73 . 1 1 14 14 CYS HB2 H 1 3.059 0.005 . . . . . A 14 CYS HB2 . 19874 1 74 . 1 1 14 14 CYS HB3 H 1 2.638 0.003 . . . . . A 14 CYS HB3 . 19874 1 75 . 1 1 15 15 ASN H H 1 9.921 0.004 . . . . . A 15 ASN H . 19874 1 76 . 1 1 15 15 ASN HA H 1 4.598 0.005 . . . . . A 15 ASN HA . 19874 1 77 . 1 1 15 15 ASN HB2 H 1 2.653 0.002 . . . . . A 15 ASN HB2 . 19874 1 78 . 1 1 15 15 ASN HB3 H 1 2.653 0.002 . . . . . A 15 ASN HB3 . 19874 1 79 . 1 1 15 15 ASN HD21 H 1 7.504 0.001 . . . . . A 15 ASN HD21 . 19874 1 80 . 1 1 15 15 ASN HD22 H 1 6.739 0.003 . . . . . A 15 ASN HD22 . 19874 1 81 . 1 1 16 16 THR H H 1 8.874 0.002 . . . . . A 16 THR H . 19874 1 82 . 1 1 16 16 THR HA H 1 4.324 0.003 . . . . . A 16 THR HA . 19874 1 83 . 1 1 16 16 THR HB H 1 4.156 0.002 . . . . . A 16 THR HB . 19874 1 84 . 1 1 16 16 THR HG21 H 1 1.219 0.003 . . . . . A 16 THR HG21 . 19874 1 85 . 1 1 16 16 THR HG22 H 1 1.219 0.003 . . . . . A 16 THR HG22 . 19874 1 86 . 1 1 16 16 THR HG23 H 1 1.219 0.003 . . . . . A 16 THR HG23 . 19874 1 87 . 1 1 17 17 PRO HA H 1 4.142 0.004 . . . . . A 17 PRO HA . 19874 1 88 . 1 1 17 17 PRO HB2 H 1 1.794 0.006 . . . . . A 17 PRO HB2 . 19874 1 89 . 1 1 17 17 PRO HB3 H 1 2.207 0.002 . . . . . A 17 PRO HB3 . 19874 1 90 . 1 1 17 17 PRO HG2 H 1 2.038 0.004 . . . . . A 17 PRO HG2 . 19874 1 91 . 1 1 17 17 PRO HG3 H 1 1.903 0.007 . . . . . A 17 PRO HG3 . 19874 1 92 . 1 1 17 17 PRO HD2 H 1 4.037 0.004 . . . . . A 17 PRO HD2 . 19874 1 93 . 1 1 17 17 PRO HD3 H 1 3.59 0.003 . . . . . A 17 PRO HD3 . 19874 1 94 . 1 1 18 18 GLY H H 1 8.618 0.001 . . . . . A 18 GLY H . 19874 1 95 . 1 1 18 18 GLY HA2 H 1 4.089 0.003 . . . . . A 18 GLY HA2 . 19874 1 96 . 1 1 18 18 GLY HA3 H 1 3.566 0.003 . . . . . A 18 GLY HA3 . 19874 1 97 . 1 1 19 19 CYS H H 1 7.795 0.004 . . . . . A 19 CYS H . 19874 1 98 . 1 1 19 19 CYS HA H 1 5.269 0.004 . . . . . A 19 CYS HA . 19874 1 99 . 1 1 19 19 CYS HB2 H 1 3.822 0.003 . . . . . A 19 CYS HB2 . 19874 1 100 . 1 1 19 19 CYS HB3 H 1 2.486 0.003 . . . . . A 19 CYS HB3 . 19874 1 101 . 1 1 20 20 THR H H 1 9.345 0.004 . . . . . A 20 THR H . 19874 1 102 . 1 1 20 20 THR HA H 1 4.544 0.003 . . . . . A 20 THR HA . 19874 1 103 . 1 1 20 20 THR HB H 1 3.943 0.002 . . . . . A 20 THR HB . 19874 1 104 . 1 1 20 20 THR HG21 H 1 1.036 0.002 . . . . . A 20 THR HG21 . 19874 1 105 . 1 1 20 20 THR HG22 H 1 1.036 0.002 . . . . . A 20 THR HG22 . 19874 1 106 . 1 1 20 20 THR HG23 H 1 1.036 0.002 . . . . . A 20 THR HG23 . 19874 1 107 . 1 1 21 21 CYS H H 1 8.85 0.002 . . . . . A 21 CYS H . 19874 1 108 . 1 1 21 21 CYS HA H 1 4.859 0.004 . . . . . A 21 CYS HA . 19874 1 109 . 1 1 21 21 CYS HB2 H 1 2.479 0.005 . . . . . A 21 CYS HB2 . 19874 1 110 . 1 1 21 21 CYS HB3 H 1 3.34 0.004 . . . . . A 21 CYS HB3 . 19874 1 111 . 1 1 22 22 SER H H 1 8.04 0.002 . . . . . A 22 SER H . 19874 1 112 . 1 1 22 22 SER HA H 1 4.218 0.005 . . . . . A 22 SER HA . 19874 1 113 . 1 1 22 22 SER HB2 H 1 3.441 0.002 . . . . . A 22 SER HB2 . 19874 1 114 . 1 1 22 22 SER HB3 H 1 3.589 0.004 . . . . . A 22 SER HB3 . 19874 1 115 . 1 1 23 23 TRP H H 1 7.989 0.001 . . . . . A 23 TRP H . 19874 1 116 . 1 1 23 23 TRP HA H 1 4.817 0.005 . . . . . A 23 TRP HA . 19874 1 117 . 1 1 23 23 TRP HB2 H 1 2.857 0.004 . . . . . A 23 TRP HB2 . 19874 1 118 . 1 1 23 23 TRP HB3 H 1 3.139 0.004 . . . . . A 23 TRP HB3 . 19874 1 119 . 1 1 23 23 TRP HD1 H 1 7.088 0.003 . . . . . A 23 TRP HD1 . 19874 1 120 . 1 1 23 23 TRP HE1 H 1 9.937 0.002 . . . . . A 23 TRP HE1 . 19874 1 121 . 1 1 23 23 TRP HE3 H 1 7.298 0.002 . . . . . A 23 TRP HE3 . 19874 1 122 . 1 1 23 23 TRP HZ2 H 1 7.344 0.002 . . . . . A 23 TRP HZ2 . 19874 1 123 . 1 1 23 23 TRP HZ3 H 1 6.957 0.001 . . . . . A 23 TRP HZ3 . 19874 1 124 . 1 1 23 23 TRP HH2 H 1 7.088 0.002 . . . . . A 23 TRP HH2 . 19874 1 125 . 1 1 24 24 TRP H H 1 8.101 0.002 . . . . . A 24 TRP H . 19874 1 126 . 1 1 24 24 TRP HA H 1 4.076 0.004 . . . . . A 24 TRP HA . 19874 1 127 . 1 1 24 24 TRP HB2 H 1 3.041 0.006 . . . . . A 24 TRP HB2 . 19874 1 128 . 1 1 24 24 TRP HB3 H 1 3.191 0.003 . . . . . A 24 TRP HB3 . 19874 1 129 . 1 1 24 24 TRP HD1 H 1 7.325 0.002 . . . . . A 24 TRP HD1 . 19874 1 130 . 1 1 24 24 TRP HE1 H 1 10.111 0.001 . . . . . A 24 TRP HE1 . 19874 1 131 . 1 1 24 24 TRP HE3 H 1 7.476 0.003 . . . . . A 24 TRP HE3 . 19874 1 132 . 1 1 24 24 TRP HZ2 H 1 7.426 0.002 . . . . . A 24 TRP HZ2 . 19874 1 133 . 1 1 24 24 TRP HZ3 H 1 6.961 0.002 . . . . . A 24 TRP HZ3 . 19874 1 134 . 1 1 24 24 TRP HH2 H 1 7.091 0.004 . . . . . A 24 TRP HH2 . 19874 1 135 . 1 1 25 25 PRO HA H 1 3.484 0.003 . . . . . A 25 PRO HA . 19874 1 136 . 1 1 25 25 PRO HB2 H 1 1.598 0.003 . . . . . A 25 PRO HB2 . 19874 1 137 . 1 1 25 25 PRO HB3 H 1 -0.524 0.005 . . . . . A 25 PRO HB3 . 19874 1 138 . 1 1 25 25 PRO HG2 H 1 0.982 0.003 . . . . . A 25 PRO HG2 . 19874 1 139 . 1 1 25 25 PRO HG3 H 1 1.057 0.008 . . . . . A 25 PRO HG3 . 19874 1 140 . 1 1 25 25 PRO HD2 H 1 2.905 0.006 . . . . . A 25 PRO HD2 . 19874 1 141 . 1 1 25 25 PRO HD3 H 1 2.905 0.006 . . . . . A 25 PRO HD3 . 19874 1 142 . 1 1 26 26 VAL H H 1 9.062 0.003 . . . . . A 26 VAL H . 19874 1 143 . 1 1 26 26 VAL HA H 1 3.82 0.004 . . . . . A 26 VAL HA . 19874 1 144 . 1 1 26 26 VAL HB H 1 2.102 0.004 . . . . . A 26 VAL HB . 19874 1 145 . 1 1 26 26 VAL HG11 H 1 0.796 0.004 . . . . . A 26 VAL HG11 . 19874 1 146 . 1 1 26 26 VAL HG12 H 1 0.796 0.004 . . . . . A 26 VAL HG12 . 19874 1 147 . 1 1 26 26 VAL HG13 H 1 0.796 0.004 . . . . . A 26 VAL HG13 . 19874 1 148 . 1 1 26 26 VAL HG21 H 1 0.676 0.002 . . . . . A 26 VAL HG21 . 19874 1 149 . 1 1 26 26 VAL HG22 H 1 0.676 0.002 . . . . . A 26 VAL HG22 . 19874 1 150 . 1 1 26 26 VAL HG23 H 1 0.676 0.002 . . . . . A 26 VAL HG23 . 19874 1 151 . 1 1 27 27 CYS H H 1 7.324 0.003 . . . . . A 27 CYS H . 19874 1 152 . 1 1 27 27 CYS HA H 1 4.859 0.006 . . . . . A 27 CYS HA . 19874 1 153 . 1 1 27 27 CYS HB2 H 1 3.069 0.008 . . . . . A 27 CYS HB2 . 19874 1 154 . 1 1 27 27 CYS HB3 H 1 2.673 0.007 . . . . . A 27 CYS HB3 . 19874 1 155 . 1 1 28 28 THR H H 1 9.335 0.002 . . . . . A 28 THR H . 19874 1 156 . 1 1 28 28 THR HA H 1 4.929 0.004 . . . . . A 28 THR HA . 19874 1 157 . 1 1 28 28 THR HB H 1 3.65 0.001 . . . . . A 28 THR HB . 19874 1 158 . 1 1 28 28 THR HG21 H 1 0.754 0.005 . . . . . A 28 THR HG21 . 19874 1 159 . 1 1 28 28 THR HG22 H 1 0.754 0.005 . . . . . A 28 THR HG22 . 19874 1 160 . 1 1 28 28 THR HG23 H 1 0.754 0.005 . . . . . A 28 THR HG23 . 19874 1 161 . 1 1 29 29 ARG H H 1 8.645 0.003 . . . . . A 29 ARG H . 19874 1 162 . 1 1 29 29 ARG HA H 1 4.705 0.005 . . . . . A 29 ARG HA . 19874 1 163 . 1 1 29 29 ARG HB2 H 1 1.51 0.009 . . . . . A 29 ARG HB2 . 19874 1 164 . 1 1 29 29 ARG HB3 H 1 1.594 0.005 . . . . . A 29 ARG HB3 . 19874 1 165 . 1 1 29 29 ARG HG2 H 1 1.282 0.004 . . . . . A 29 ARG HG2 . 19874 1 166 . 1 1 29 29 ARG HG3 H 1 1.281 0.004 . . . . . A 29 ARG HG3 . 19874 1 167 . 1 1 29 29 ARG HD2 H 1 3.054 0.003 . . . . . A 29 ARG HD2 . 19874 1 168 . 1 1 29 29 ARG HD3 H 1 3.053 0.002 . . . . . A 29 ARG HD3 . 19874 1 169 . 1 1 29 29 ARG HE H 1 6.844 0.004 . . . . . A 29 ARG HE . 19874 1 170 . 1 1 30 30 ASN H H 1 9.406 0.001 . . . . . A 30 ASN H . 19874 1 171 . 1 1 30 30 ASN HA H 1 4.284 0.002 . . . . . A 30 ASN HA . 19874 1 172 . 1 1 30 30 ASN HB2 H 1 2.729 0.004 . . . . . A 30 ASN HB2 . 19874 1 173 . 1 1 30 30 ASN HB3 H 1 2.999 0.006 . . . . . A 30 ASN HB3 . 19874 1 174 . 1 1 30 30 ASN HD21 H 1 7.447 0.001 . . . . . A 30 ASN HD21 . 19874 1 175 . 1 1 30 30 ASN HD22 H 1 6.803 0.003 . . . . . A 30 ASN HD22 . 19874 1 stop_ save_