data_25128 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25128 _Entry.Title ; cGm9a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-05 _Entry.Accession_date 2014-08-05 _Entry.Last_release_date 2015-07-20 _Entry.Original_release_date 2015-07-20 _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 'P-superfamily conotoxin Gm9a cycled with a Gly-Leu-Pro linker' _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 Muharrem Akcan . . . 25128 2 Richard Clark . J. . 25128 3 Norelle Daly . L. . 25128 4 Anne Conibear . C. . 25128 5 Andrew 'de Faoite' . C . 25128 6 Mari Heghinian . C. . 25128 7 David Adams . J. . 25128 8 Frank Mari . . . 25128 9 David Craik . J. . 25128 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' . 25128 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conotoxins . 25128 'cyclic peptides' . 25128 cyclization . 25128 'cystine knot' . 25128 'drug design' . 25128 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25128 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 164 25128 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 . . 2015-07-20 . original BMRB . 25128 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25129 'P-superfamily conotoxin Bru9a cyclised with a Gly-Leu-Pro linker' 25128 BMRB 2MSQ 'P-superfamily conotoxin Bru9a cyclised with a Gly-Leu-Pro linker' 25128 PDB 2MSO 'BMRB Entry Tracking System' 25128 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25128 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26172377 _Citation.Full_citation . _Citation.Title ; Transforming conotoxins into cyclotides: backbone cyclization of P-superfamily conotoxins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 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 Muharrem Akcan . . . 25128 1 2 Richard Clark . J. . 25128 1 3 Norelle Daly . L. . 25128 1 4 Anne Conibear . C. . 25128 1 5 Andrew 'de Faoite' . C . 25128 1 6 Mari Heghinian . C. . 25128 1 7 David Adams . J. . 25128 1 8 Frank Mari . . . 25128 1 9 David Craik . J. . 25128 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25128 _Assembly.ID 1 _Assembly.Name 'P-superfamily conotoxin Gm9a cycled with a Gly-Leu-Pro linker' _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 cGm9a 1 $cGm9a A . yes native no no . . . 25128 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 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 25128 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 25128 1 3 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 25128 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cGm9a _Entity.Sf_category entity _Entity.Sf_framecode cGm9a _Entity.Entry_ID 25128 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cGm9a _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 ; SCNNSCQSHSDCASHCICTF RGCGAVNGLP ; _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 '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 3075.419 _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 1IXT . "Structure Of A Novel P-Superfamily Spasmodic Conotoxin Reveals An Inhibitory Cystine Knot Motif" . . . . . 90.00 27 100.00 100.00 1.52e-08 . . . . 25128 1 2 no PDB 2MSO . "Solution Study Of Cgm9a" . . . . . 100.00 30 100.00 100.00 3.23e-11 . . . . 25128 1 3 no GB AAG28407 . "spasmodic protein tx9a-like protein [Conus gloriamaris]" . . . . . 93.33 88 100.00 100.00 6.35e-10 . . . . 25128 1 4 no SP Q9GU57 . "RecName: Full=Conotoxin Gm9.1; AltName: Full=Gm9a; AltName: Full=Spasmodic protein tx9a-like protein; Flags: Precursor" . . . . . 93.33 88 100.00 100.00 6.35e-10 . . . . 25128 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 25128 1 2 2 CYS . 25128 1 3 3 ASN . 25128 1 4 4 ASN . 25128 1 5 5 SER . 25128 1 6 6 CYS . 25128 1 7 7 GLN . 25128 1 8 8 SER . 25128 1 9 9 HIS . 25128 1 10 10 SER . 25128 1 11 11 ASP . 25128 1 12 12 CYS . 25128 1 13 13 ALA . 25128 1 14 14 SER . 25128 1 15 15 HIS . 25128 1 16 16 CYS . 25128 1 17 17 ILE . 25128 1 18 18 CYS . 25128 1 19 19 THR . 25128 1 20 20 PHE . 25128 1 21 21 ARG . 25128 1 22 22 GLY . 25128 1 23 23 CYS . 25128 1 24 24 GLY . 25128 1 25 25 ALA . 25128 1 26 26 VAL . 25128 1 27 27 ASN . 25128 1 28 28 GLY . 25128 1 29 29 LEU . 25128 1 30 30 PRO . 25128 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 25128 1 . CYS 2 2 25128 1 . ASN 3 3 25128 1 . ASN 4 4 25128 1 . SER 5 5 25128 1 . CYS 6 6 25128 1 . GLN 7 7 25128 1 . SER 8 8 25128 1 . HIS 9 9 25128 1 . SER 10 10 25128 1 . ASP 11 11 25128 1 . CYS 12 12 25128 1 . ALA 13 13 25128 1 . SER 14 14 25128 1 . HIS 15 15 25128 1 . CYS 16 16 25128 1 . ILE 17 17 25128 1 . CYS 18 18 25128 1 . THR 19 19 25128 1 . PHE 20 20 25128 1 . ARG 21 21 25128 1 . GLY 22 22 25128 1 . CYS 23 23 25128 1 . GLY 24 24 25128 1 . ALA 25 25 25128 1 . VAL 26 26 25128 1 . ASN 27 27 25128 1 . GLY 28 28 25128 1 . LEU 29 29 25128 1 . PRO 30 30 25128 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 25128 _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 $cGm9a . 37336 organism . 'Conus gloriamaris' 'Glory of the Sea Cone' . . Eukaryota Metazoa Conus gloriamaris . . . . . . . . . . . . . 25128 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 25128 _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 $cGm9a . 'chemical synthesis' . . . . . . . . . . . . . . . 'Solid phase peptide synthesis' 25128 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25128 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details cGm9a _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 cGm9a 'natural abundance' . . 1 $cGm9a . . . 0.05 0.2 mM . . . . 25128 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25128 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25128 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 25128 _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 25128 1 temperature 298 . K 25128 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25128 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25128 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25128 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 25128 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25128 _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 . 900 . . . 25128 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 25128 _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 . . . . . . . . . . . . . . . . 25128 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25128 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 25128 _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 water protons . . . . ppm 4.79 internal direct 1 . . . . . . . . . 25128 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 25128 _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' . . . 25128 1 2 '2D 1H-1H NOESY' . . . 25128 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 8.171 0.001 . 1 . . . . 1 SER H . 25128 1 2 . 1 1 1 1 SER HA H 1 4.385 0.003 . 1 . . . . 1 SER HA . 25128 1 3 . 1 1 1 1 SER HB2 H 1 4.013 0.002 . 2 . . . . 1 SER HB2 . 25128 1 4 . 1 1 1 1 SER HB3 H 1 3.951 0.002 . 2 . . . . 1 SER HB3 . 25128 1 5 . 1 1 2 2 CYS H H 1 8.045 0.001 . 1 . . . . 2 CYS H . 25128 1 6 . 1 1 2 2 CYS HA H 1 4.895 0.001 . 1 . . . . 2 CYS HA . 25128 1 7 . 1 1 2 2 CYS HB2 H 1 3.300 0.001 . 2 . . . . 2 CYS HB2 . 25128 1 8 . 1 1 2 2 CYS HB3 H 1 2.971 0.002 . 2 . . . . 2 CYS HB3 . 25128 1 9 . 1 1 3 3 ASN H H 1 8.361 0.001 . 1 . . . . 3 ASN H . 25128 1 10 . 1 1 3 3 ASN HA H 1 4.913 0.001 . 1 . . . . 3 ASN HA . 25128 1 11 . 1 1 3 3 ASN HB2 H 1 2.888 0.003 . 2 . . . . 3 ASN HB2 . 25128 1 12 . 1 1 3 3 ASN HB3 H 1 2.888 0.003 . 2 . . . . 3 ASN HB3 . 25128 1 13 . 1 1 3 3 ASN HD21 H 1 6.888 0.000 . 2 . . . . 3 ASN HD21 . 25128 1 14 . 1 1 3 3 ASN HD22 H 1 7.599 0.000 . 2 . . . . 3 ASN HD22 . 25128 1 15 . 1 1 4 4 ASN H H 1 8.363 0.001 . 1 . . . . 4 ASN H . 25128 1 16 . 1 1 4 4 ASN HA H 1 4.831 0.002 . 1 . . . . 4 ASN HA . 25128 1 17 . 1 1 4 4 ASN HB2 H 1 3.072 0.002 . 1 . . . . 4 ASN HB2 . 25128 1 18 . 1 1 4 4 ASN HB3 H 1 2.969 0.002 . 1 . . . . 4 ASN HB3 . 25128 1 19 . 1 1 4 4 ASN HD21 H 1 6.899 0.001 . 2 . . . . 4 ASN HD21 . 25128 1 20 . 1 1 4 4 ASN HD22 H 1 7.656 0.001 . 2 . . . . 4 ASN HD22 . 25128 1 21 . 1 1 5 5 SER H H 1 8.574 0.002 . 1 . . . . 5 SER H . 25128 1 22 . 1 1 5 5 SER HA H 1 4.551 0.001 . 1 . . . . 5 SER HA . 25128 1 23 . 1 1 5 5 SER HB2 H 1 3.985 0.002 . 2 . . . . 5 SER HB2 . 25128 1 24 . 1 1 5 5 SER HB3 H 1 3.985 0.002 . 2 . . . . 5 SER HB3 . 25128 1 25 . 1 1 6 6 CYS H H 1 8.741 0.001 . 1 . . . . 6 CYS H . 25128 1 26 . 1 1 6 6 CYS HA H 1 5.005 0.002 . 1 . . . . 6 CYS HA . 25128 1 27 . 1 1 6 6 CYS HB2 H 1 3.288 0.007 . 1 . . . . 6 CYS HB2 . 25128 1 28 . 1 1 6 6 CYS HB3 H 1 3.627 0.003 . 1 . . . . 6 CYS HB3 . 25128 1 29 . 1 1 7 7 GLN H H 1 9.149 0.002 . 1 . . . . 7 GLN H . 25128 1 30 . 1 1 7 7 GLN HA H 1 4.523 0.001 . 1 . . . . 7 GLN HA . 25128 1 31 . 1 1 7 7 GLN HB2 H 1 2.253 0.002 . 2 . . . . 7 GLN HB2 . 25128 1 32 . 1 1 7 7 GLN HB3 H 1 2.056 0.002 . 2 . . . . 7 GLN HB3 . 25128 1 33 . 1 1 7 7 GLN HG2 H 1 2.442 0.001 . 2 . . . . 7 GLN HG2 . 25128 1 34 . 1 1 7 7 GLN HG3 H 1 2.442 0.001 . 2 . . . . 7 GLN HG3 . 25128 1 35 . 1 1 8 8 SER H H 1 8.271 0.002 . 1 . . . . 8 SER H . 25128 1 36 . 1 1 8 8 SER HA H 1 4.657 0.002 . 1 . . . . 8 SER HA . 25128 1 37 . 1 1 8 8 SER HB2 H 1 4.034 0.003 . 2 . . . . 8 SER HB2 . 25128 1 38 . 1 1 8 8 SER HB3 H 1 3.895 0.002 . 2 . . . . 8 SER HB3 . 25128 1 39 . 1 1 9 9 HIS H H 1 9.107 0.003 . 1 . . . . 9 HIS H . 25128 1 40 . 1 1 9 9 HIS HA H 1 4.370 0.002 . 1 . . . . 9 HIS HA . 25128 1 41 . 1 1 9 9 HIS HB2 H 1 3.494 0.001 . 2 . . . . 9 HIS HB2 . 25128 1 42 . 1 1 9 9 HIS HB3 H 1 3.494 0.001 . 2 . . . . 9 HIS HB3 . 25128 1 43 . 1 1 9 9 HIS HD2 H 1 7.483 0.001 . 1 . . . . 9 HIS HD2 . 25128 1 44 . 1 1 9 9 HIS HE1 H 1 8.686 0.000 . 1 . . . . 9 HIS HE1 . 25128 1 45 . 1 1 10 10 SER H H 1 7.900 0.002 . 1 . . . . 10 SER H . 25128 1 46 . 1 1 10 10 SER HA H 1 4.340 0.001 . 1 . . . . 10 SER HA . 25128 1 47 . 1 1 10 10 SER HB2 H 1 3.838 0.001 . 2 . . . . 10 SER HB2 . 25128 1 48 . 1 1 10 10 SER HB3 H 1 3.838 0.001 . 2 . . . . 10 SER HB3 . 25128 1 49 . 1 1 11 11 ASP H H 1 7.734 0.002 . 1 . . . . 11 ASP H . 25128 1 50 . 1 1 11 11 ASP HA H 1 4.769 0.001 . 1 . . . . 11 ASP HA . 25128 1 51 . 1 1 11 11 ASP HB2 H 1 2.857 0.002 . 1 . . . . 11 ASP HB2 . 25128 1 52 . 1 1 11 11 ASP HB3 H 1 3.143 0.002 . 1 . . . . 11 ASP HB3 . 25128 1 53 . 1 1 12 12 CYS H H 1 7.824 0.002 . 1 . . . . 12 CYS H . 25128 1 54 . 1 1 12 12 CYS HA H 1 5.222 0.002 . 1 . . . . 12 CYS HA . 25128 1 55 . 1 1 12 12 CYS HB2 H 1 2.717 0.003 . 1 . . . . 12 CYS HB2 . 25128 1 56 . 1 1 12 12 CYS HB3 H 1 3.087 0.002 . 1 . . . . 12 CYS HB3 . 25128 1 57 . 1 1 13 13 ALA H H 1 8.675 0.002 . 1 . . . . 13 ALA H . 25128 1 58 . 1 1 13 13 ALA HA H 1 4.393 0.001 . 1 . . . . 13 ALA HA . 25128 1 59 . 1 1 13 13 ALA HB1 H 1 1.540 0.002 . 1 . . . . 13 ALA HB1 . 25128 1 60 . 1 1 13 13 ALA HB2 H 1 1.540 0.002 . 1 . . . . 13 ALA HB2 . 25128 1 61 . 1 1 13 13 ALA HB3 H 1 1.540 0.002 . 1 . . . . 13 ALA HB3 . 25128 1 62 . 1 1 14 14 SER H H 1 8.455 0.002 . 1 . . . . 14 SER H . 25128 1 63 . 1 1 14 14 SER HA H 1 4.161 0.001 . 1 . . . . 14 SER HA . 25128 1 64 . 1 1 14 14 SER HB2 H 1 3.866 0.003 . 2 . . . . 14 SER HB2 . 25128 1 65 . 1 1 14 14 SER HB3 H 1 3.866 0.003 . 2 . . . . 14 SER HB3 . 25128 1 66 . 1 1 15 15 HIS H H 1 8.197 0.001 . 1 . . . . 15 HIS H . 25128 1 67 . 1 1 15 15 HIS HA H 1 4.620 0.001 . 1 . . . . 15 HIS HA . 25128 1 68 . 1 1 15 15 HIS HB2 H 1 3.677 0.003 . 2 . . . . 15 HIS HB2 . 25128 1 69 . 1 1 15 15 HIS HB3 H 1 3.472 0.004 . 2 . . . . 15 HIS HB3 . 25128 1 70 . 1 1 15 15 HIS HD2 H 1 7.380 0.001 . 1 . . . . 15 HIS HD2 . 25128 1 71 . 1 1 15 15 HIS HE1 H 1 8.688 0.001 . 1 . . . . 15 HIS HE1 . 25128 1 72 . 1 1 16 16 CYS H H 1 8.223 0.002 . 1 . . . . 16 CYS H . 25128 1 73 . 1 1 16 16 CYS HA H 1 5.141 0.002 . 1 . . . . 16 CYS HA . 25128 1 74 . 1 1 16 16 CYS HB2 H 1 3.324 0.003 . 1 . . . . 16 CYS HB2 . 25128 1 75 . 1 1 16 16 CYS HB3 H 1 3.266 0.001 . 1 . . . . 16 CYS HB3 . 25128 1 76 . 1 1 17 17 ILE H H 1 9.065 0.001 . 1 . . . . 17 ILE H . 25128 1 77 . 1 1 17 17 ILE HA H 1 4.540 0.002 . 1 . . . . 17 ILE HA . 25128 1 78 . 1 1 17 17 ILE HB H 1 1.819 0.001 . 1 . . . . 17 ILE HB . 25128 1 79 . 1 1 17 17 ILE HG12 H 1 1.406 0.003 . 1 . . . . 17 ILE HG12 . 25128 1 80 . 1 1 17 17 ILE HG13 H 1 1.406 0.003 . 1 . . . . 17 ILE HG13 . 25128 1 81 . 1 1 17 17 ILE HG21 H 1 1.099 0.003 . 1 . . . . 17 ILE HG21 . 25128 1 82 . 1 1 17 17 ILE HG22 H 1 1.099 0.003 . 1 . . . . 17 ILE HG22 . 25128 1 83 . 1 1 17 17 ILE HG23 H 1 1.099 0.003 . 1 . . . . 17 ILE HG23 . 25128 1 84 . 1 1 17 17 ILE HD11 H 1 0.887 0.007 . 1 . . . . 17 ILE HD11 . 25128 1 85 . 1 1 17 17 ILE HD12 H 1 0.887 0.007 . 1 . . . . 17 ILE HD12 . 25128 1 86 . 1 1 17 17 ILE HD13 H 1 0.887 0.007 . 1 . . . . 17 ILE HD13 . 25128 1 87 . 1 1 18 18 CYS H H 1 9.192 0.001 . 1 . . . . 18 CYS H . 25128 1 88 . 1 1 18 18 CYS HA H 1 4.951 0.004 . 1 . . . . 18 CYS HA . 25128 1 89 . 1 1 18 18 CYS HB2 H 1 2.826 0.002 . 1 . . . . 18 CYS HB2 . 25128 1 90 . 1 1 18 18 CYS HB3 H 1 2.940 0.001 . 1 . . . . 18 CYS HB3 . 25128 1 91 . 1 1 19 19 THR H H 1 8.236 0.001 . 1 . . . . 19 THR H . 25128 1 92 . 1 1 19 19 THR HA H 1 4.920 0.001 . 1 . . . . 19 THR HA . 25128 1 93 . 1 1 19 19 THR HB H 1 4.496 0.001 . 1 . . . . 19 THR HB . 25128 1 94 . 1 1 19 19 THR HG21 H 1 1.249 0.002 . 1 . . . . 19 THR HG21 . 25128 1 95 . 1 1 19 19 THR HG22 H 1 1.249 0.002 . 1 . . . . 19 THR HG22 . 25128 1 96 . 1 1 19 19 THR HG23 H 1 1.249 0.002 . 1 . . . . 19 THR HG23 . 25128 1 97 . 1 1 20 20 PHE H H 1 8.949 0.002 . 1 . . . . 20 PHE H . 25128 1 98 . 1 1 20 20 PHE HA H 1 4.544 0.002 . 1 . . . . 20 PHE HA . 25128 1 99 . 1 1 20 20 PHE HB2 H 1 3.350 0.001 . 1 . . . . 20 PHE HB2 . 25128 1 100 . 1 1 20 20 PHE HB3 H 1 3.273 0.002 . 1 . . . . 20 PHE HB3 . 25128 1 101 . 1 1 20 20 PHE HD1 H 1 7.381 0.001 . 3 . . . . 20 PHE HD1 . 25128 1 102 . 1 1 20 20 PHE HD2 H 1 7.381 0.001 . 3 . . . . 20 PHE HD2 . 25128 1 103 . 1 1 20 20 PHE HE1 H 1 7.459 0.002 . 3 . . . . 20 PHE HE1 . 25128 1 104 . 1 1 20 20 PHE HE2 H 1 7.459 0.002 . 3 . . . . 20 PHE HE2 . 25128 1 105 . 1 1 21 21 ARG H H 1 7.716 0.001 . 1 . . . . 21 ARG H . 25128 1 106 . 1 1 21 21 ARG HA H 1 4.352 0.001 . 1 . . . . 21 ARG HA . 25128 1 107 . 1 1 21 21 ARG HB2 H 1 1.855 0.001 . 2 . . . . 21 ARG HB2 . 25128 1 108 . 1 1 21 21 ARG HB3 H 1 1.540 0.002 . 2 . . . . 21 ARG HB3 . 25128 1 109 . 1 1 21 21 ARG HG2 H 1 1.172 0.003 . 2 . . . . 21 ARG HG2 . 25128 1 110 . 1 1 21 21 ARG HG3 H 1 1.276 0.003 . 2 . . . . 21 ARG HG3 . 25128 1 111 . 1 1 21 21 ARG HD2 H 1 3.121 0.002 . 2 . . . . 21 ARG HD2 . 25128 1 112 . 1 1 21 21 ARG HD3 H 1 3.121 0.002 . 2 . . . . 21 ARG HD3 . 25128 1 113 . 1 1 21 21 ARG HE H 1 7.216 0.001 . 1 . . . . 21 ARG HE . 25128 1 114 . 1 1 22 22 GLY H H 1 7.794 0.001 . 1 . . . . 22 GLY H . 25128 1 115 . 1 1 22 22 GLY HA2 H 1 4.207 0.002 . 2 . . . . 22 GLY HA2 . 25128 1 116 . 1 1 22 22 GLY HA3 H 1 4.570 0.001 . 2 . . . . 22 GLY HA3 . 25128 1 117 . 1 1 23 23 CYS H H 1 8.893 0.001 . 1 . . . . 23 CYS H . 25128 1 118 . 1 1 23 23 CYS HA H 1 5.222 0.001 . 1 . . . . 23 CYS HA . 25128 1 119 . 1 1 23 23 CYS HB2 H 1 3.069 0.004 . 1 . . . . 23 CYS HB2 . 25128 1 120 . 1 1 23 23 CYS HB3 H 1 2.858 0.005 . 1 . . . . 23 CYS HB3 . 25128 1 121 . 1 1 24 24 GLY H H 1 9.297 0.002 . 1 . . . . 24 GLY H . 25128 1 122 . 1 1 24 24 GLY HA2 H 1 3.861 0.002 . 2 . . . . 24 GLY HA2 . 25128 1 123 . 1 1 24 24 GLY HA3 H 1 4.586 0.002 . 2 . . . . 24 GLY HA3 . 25128 1 124 . 1 1 25 25 ALA H H 1 8.617 0.001 . 1 . . . . 25 ALA H . 25128 1 125 . 1 1 25 25 ALA HA H 1 4.801 0.001 . 1 . . . . 25 ALA HA . 25128 1 126 . 1 1 25 25 ALA HB1 H 1 1.564 0.002 . 1 . . . . 25 ALA HB1 . 25128 1 127 . 1 1 25 25 ALA HB2 H 1 1.564 0.002 . 1 . . . . 25 ALA HB2 . 25128 1 128 . 1 1 25 25 ALA HB3 H 1 1.564 0.002 . 1 . . . . 25 ALA HB3 . 25128 1 129 . 1 1 26 26 VAL H H 1 8.468 0.002 . 1 . . . . 26 VAL H . 25128 1 130 . 1 1 26 26 VAL HA H 1 4.174 0.003 . 1 . . . . 26 VAL HA . 25128 1 131 . 1 1 26 26 VAL HB H 1 2.162 0.002 . 1 . . . . 26 VAL HB . 25128 1 132 . 1 1 26 26 VAL HG11 H 1 1.010 0.002 . 2 . . . . 26 VAL HG11 . 25128 1 133 . 1 1 26 26 VAL HG12 H 1 1.010 0.002 . 2 . . . . 26 VAL HG12 . 25128 1 134 . 1 1 26 26 VAL HG13 H 1 1.010 0.002 . 2 . . . . 26 VAL HG13 . 25128 1 135 . 1 1 26 26 VAL HG21 H 1 1.010 0.002 . 2 . . . . 26 VAL HG21 . 25128 1 136 . 1 1 26 26 VAL HG22 H 1 1.010 0.002 . 2 . . . . 26 VAL HG22 . 25128 1 137 . 1 1 26 26 VAL HG23 H 1 1.010 0.002 . 2 . . . . 26 VAL HG23 . 25128 1 138 . 1 1 27 27 ASN H H 1 8.324 0.001 . 1 . . . . 27 ASN H . 25128 1 139 . 1 1 27 27 ASN HA H 1 4.688 0.001 . 1 . . . . 27 ASN HA . 25128 1 140 . 1 1 27 27 ASN HB2 H 1 2.990 0.004 . 2 . . . . 27 ASN HB2 . 25128 1 141 . 1 1 27 27 ASN HB3 H 1 2.990 0.004 . 2 . . . . 27 ASN HB3 . 25128 1 142 . 1 1 27 27 ASN HD21 H 1 6.872 0.001 . 2 . . . . 27 ASN HD21 . 25128 1 143 . 1 1 27 27 ASN HD22 H 1 7.676 0.001 . 2 . . . . 27 ASN HD22 . 25128 1 144 . 1 1 28 28 GLY H H 1 8.329 0.001 . 1 . . . . 28 GLY H . 25128 1 145 . 1 1 28 28 GLY HA2 H 1 3.894 0.001 . 2 . . . . 28 GLY HA2 . 25128 1 146 . 1 1 28 28 GLY HA3 H 1 4.071 0.001 . 2 . . . . 28 GLY HA3 . 25128 1 147 . 1 1 29 29 LEU H H 1 7.774 0.001 . 1 . . . . 29 LEU H . 25128 1 148 . 1 1 29 29 LEU HA H 1 4.638 0.001 . 1 . . . . 29 LEU HA . 25128 1 149 . 1 1 29 29 LEU HB2 H 1 1.707 0.002 . 2 . . . . 29 LEU HB2 . 25128 1 150 . 1 1 29 29 LEU HB3 H 1 1.807 0.002 . 2 . . . . 29 LEU HB3 . 25128 1 151 . 1 1 29 29 LEU HG H 1 1.632 0.003 . 1 . . . . 29 LEU HG . 25128 1 152 . 1 1 29 29 LEU HD11 H 1 0.991 0.003 . 2 . . . . 29 LEU HD11 . 25128 1 153 . 1 1 29 29 LEU HD12 H 1 0.991 0.003 . 2 . . . . 29 LEU HD12 . 25128 1 154 . 1 1 29 29 LEU HD13 H 1 0.991 0.003 . 2 . . . . 29 LEU HD13 . 25128 1 155 . 1 1 29 29 LEU HD21 H 1 0.953 0.003 . 2 . . . . 29 LEU HD21 . 25128 1 156 . 1 1 29 29 LEU HD22 H 1 0.953 0.003 . 2 . . . . 29 LEU HD22 . 25128 1 157 . 1 1 29 29 LEU HD23 H 1 0.953 0.003 . 2 . . . . 29 LEU HD23 . 25128 1 158 . 1 1 30 30 PRO HA H 1 4.548 0.004 . 1 . . . . 30 PRO HA . 25128 1 159 . 1 1 30 30 PRO HB2 H 1 2.323 0.002 . 2 . . . . 30 PRO HB2 . 25128 1 160 . 1 1 30 30 PRO HB3 H 1 2.323 0.002 . 2 . . . . 30 PRO HB3 . 25128 1 161 . 1 1 30 30 PRO HG2 H 1 2.080 0.008 . 2 . . . . 30 PRO HG2 . 25128 1 162 . 1 1 30 30 PRO HG3 H 1 2.080 0.008 . 2 . . . . 30 PRO HG3 . 25128 1 163 . 1 1 30 30 PRO HD2 H 1 3.897 0.002 . 1 . . . . 30 PRO HD2 . 25128 1 164 . 1 1 30 30 PRO HD3 H 1 3.656 0.002 . 1 . . . . 30 PRO HD3 . 25128 1 stop_ save_