data_50153 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50153 _Entry.Title ; Isolation and characterization of antimicrobial peptides with unusual disulfide connectivity from the colonial ascidian Synoicum turgens [Turgencin B(Mox2)] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-09 _Entry.Accession_date 2020-01-09 _Entry.Last_release_date 2020-02-04 _Entry.Original_release_date 2020-02-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1_X-PLOR_NIH _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Crude structure calculation of the Turgencin B (Mox2) peptide in water. There is structural heterogeneity in the oxidation state and chirality of the oxidized methionines. There are also signs of fast conformational dynamics, so the helix folds are only partial. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ida Hansen . K.O.e. . . 50153 2 Johan Isaksson . . . 0000-0001-6287-7594 50153 3 Aaron Poth . G. . . 50153 4 Aaron Andersen . J.C. . . 50153 5 Kine Hansen . O.e. . . 50153 6 Celine Richard . S. . . 50153 7 Hans-Matti Blencke . . . . 50153 8 Klara Stensvaag . . . . 50153 9 David Craik . J. . . 50153 10 Haug Tor . . . . 50153 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UiT the Arctic University of Norway' . 50153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 104 50153 '15N chemical shifts' 35 50153 '1H chemical shifts' 223 50153 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 . . 2020-06-09 . original BMRB . 50153 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50153 _Citation.ID 1 _Citation.Name ; Isolation and characterization of antimicrobial peptides with unusual disulfide connectivity from the colonial ascidian Synoicum turgens ; _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31940927 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Isolation and characterization of antimicrobial peptides with unusual disulfide connectivity from the colonial ascidian Synoicum turgens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mar. Drugs' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1660-3397 _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 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ida Hansen . . . . 50153 1 2 Johan Isaksson J. . . . 50153 1 3 Aaron Poth A. G. . . 50153 1 4 Kine Hansen K. o. . . 50153 1 5 Aaron Andersen . . . . 50153 1 6 Celine Richard . . . . 50153 1 7 Hans-Matti Blencke H. M. . . 50153 1 8 Klara Stensvag K. . . . 50153 1 9 David Craik D. J. . . 50153 1 10 Tor Haug T. . . . 50153 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'marine; acidian; peptide; antimicrobial; methionine oxidation' 50153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50153 _Assembly.ID 1 _Assembly.Name 'Turgencin B (Mox2)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3575 _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 'Turgencin B (Mox2)' 1 $entity_1 . . yes native no no . . . 50153 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_asym_ID_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_asym_ID_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 7 7 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 50153 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 50153 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 50153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50153 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Turgencin B (Mox2)' _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 ; GIKEMLCNMACAQTVCKKSG GPLCDTCQAACKALGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Methionines are predominantly oxidized' _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3575 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 50153 1 2 . ILE . 50153 1 3 . LYS . 50153 1 4 . GLU . 50153 1 5 . MET . 50153 1 6 . LEU . 50153 1 7 . CYS . 50153 1 8 . ASN . 50153 1 9 . MET . 50153 1 10 . ALA . 50153 1 11 . CYS . 50153 1 12 . ALA . 50153 1 13 . GLN . 50153 1 14 . THR . 50153 1 15 . VAL . 50153 1 16 . CYS . 50153 1 17 . LYS . 50153 1 18 . LYS . 50153 1 19 . SER . 50153 1 20 . GLY . 50153 1 21 . GLY . 50153 1 22 . PRO . 50153 1 23 . LEU . 50153 1 24 . CYS . 50153 1 25 . ASP . 50153 1 26 . THR . 50153 1 27 . CYS . 50153 1 28 . GLN . 50153 1 29 . ALA . 50153 1 30 . ALA . 50153 1 31 . CYS . 50153 1 32 . LYS . 50153 1 33 . ALA . 50153 1 34 . LEU . 50153 1 35 . GLY . 50153 1 36 . NH2 . 50153 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 50153 1 . ILE 2 2 50153 1 . LYS 3 3 50153 1 . GLU 4 4 50153 1 . MET 5 5 50153 1 . LEU 6 6 50153 1 . CYS 7 7 50153 1 . ASN 8 8 50153 1 . MET 9 9 50153 1 . ALA 10 10 50153 1 . CYS 11 11 50153 1 . ALA 12 12 50153 1 . GLN 13 13 50153 1 . THR 14 14 50153 1 . VAL 15 15 50153 1 . CYS 16 16 50153 1 . LYS 17 17 50153 1 . LYS 18 18 50153 1 . SER 19 19 50153 1 . GLY 20 20 50153 1 . GLY 21 21 50153 1 . PRO 22 22 50153 1 . LEU 23 23 50153 1 . CYS 24 24 50153 1 . ASP 25 25 50153 1 . THR 26 26 50153 1 . CYS 27 27 50153 1 . GLN 28 28 50153 1 . ALA 29 29 50153 1 . ALA 30 30 50153 1 . CYS 31 31 50153 1 . LYS 32 32 50153 1 . ALA 33 33 50153 1 . LEU 34 34 50153 1 . GLY 35 35 50153 1 . NH2 36 36 50153 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50153 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562744 organism . 'Synoicum turgens' . . . Eukaryota Metazoa Synoicum turgens . . . . . . . . . . . . . 50153 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50153 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 50153 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1_1 _Sample.Entry_ID 50153 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 2 . . mg . . . . 50153 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1_1 _Sample_condition_list.Entry_ID 50153 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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 pH 6 . pH 50153 1 pressure 1 . atm 50153 1 temperature 298 . K 50153 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode software_1_X-PLOR_NIH _Software.Entry_ID 50153 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 50153 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 50153 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_Bruker_Avance_III_HD _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_Bruker_Avance_III_HD _NMR_spectrometer.Entry_ID 50153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD' _NMR_spectrometer.Details 'TCI cryoprobe - enhanced for 1H, 2H and 13C' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50153 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1_1 . . . 1 $NMR_spectrometer_1_Bruker_Avance_III_HD . . . . . . . . . . . . . . . . 50153 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1_1 . . . 1 $NMR_spectrometer_1_Bruker_Avance_III_HD . . . . . . . . . . . . . . . . 50153 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1_1 . . . 1 $NMR_spectrometer_1_Bruker_Avance_III_HD . . . . . . . . . . . . . . . . 50153 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1_1 . . . 1 $NMR_spectrometer_1_Bruker_Avance_III_HD . . . . . . . . . . . . . . . . 50153 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1_1 . . . 1 $NMR_spectrometer_1_Bruker_Avance_III_HD . . . . . . . . . . . . . . . . 50153 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1_1 . . . 1 $NMR_spectrometer_1_Bruker_Avance_III_HD . . . . . . . . . . . . . . . . 50153 1 7 '2D 1H-13C TOCSYHSQC' no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1_1 . . . 1 $NMR_spectrometer_1_Bruker_Avance_III_HD . . . . . . . . . . . . . . . . 50153 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_1 _Chem_shift_reference.Entry_ID 50153 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.700 internal direct 1 . . . . . 50153 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_1 _Assigned_chem_shift_list.Entry_ID 50153 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 50153 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 7.631 . . 1 . . . . . 1 GLY H . 50153 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.649 . . 2 . . . . . 1 GLY HA2 . 50153 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.771 . . 2 . . . . . 1 GLY HA3 . 50153 1 4 . 1 . 1 1 1 GLY N N 15 106.300 . . 1 . . . . . 1 GLY N . 50153 1 5 . 1 . 1 2 2 ILE H H 1 8.651 . . 1 . . . . . 2 ILE H . 50153 1 6 . 1 . 1 2 2 ILE HA H 1 3.945 . . 1 . . . . . 2 ILE HA . 50153 1 7 . 1 . 1 2 2 ILE HB H 1 1.789 . . 1 . . . . . 2 ILE HB . 50153 1 8 . 1 . 1 2 2 ILE HG12 H 1 1.192 . . 2 . . . . . 2 ILE HG12 . 50153 1 9 . 1 . 1 2 2 ILE HG13 H 1 1.416 . . 2 . . . . . 2 ILE HG13 . 50153 1 10 . 1 . 1 2 2 ILE HG21 H 1 0.857 . . 1 . . . . . 2 ILE HG2 . 50153 1 11 . 1 . 1 2 2 ILE HG22 H 1 0.857 . . 1 . . . . . 2 ILE HG2 . 50153 1 12 . 1 . 1 2 2 ILE HG23 H 1 0.857 . . 1 . . . . . 2 ILE HG2 . 50153 1 13 . 1 . 1 2 2 ILE HD11 H 1 0.806 . . 1 . . . . . 2 ILE HD1 . 50153 1 14 . 1 . 1 2 2 ILE HD12 H 1 0.806 . . 1 . . . . . 2 ILE HD1 . 50153 1 15 . 1 . 1 2 2 ILE HD13 H 1 0.806 . . 1 . . . . . 2 ILE HD1 . 50153 1 16 . 1 . 1 2 2 ILE CA C 13 60.816 . . 1 . . . . . 2 ILE CA . 50153 1 17 . 1 . 1 2 2 ILE CB C 13 35.455 . . 1 . . . . . 2 ILE CB . 50153 1 18 . 1 . 1 2 2 ILE CG1 C 13 25.640 . . 1 . . . . . 2 ILE CG1 . 50153 1 19 . 1 . 1 2 2 ILE CG2 C 13 14.678 . . 1 . . . . . 2 ILE CG2 . 50153 1 20 . 1 . 1 2 2 ILE CD1 C 13 10.319 . . 1 . . . . . 2 ILE CD1 . 50153 1 21 . 1 . 1 2 2 ILE N N 15 122.148 . . 1 . . . . . 2 ILE N . 50153 1 22 . 1 . 1 3 3 LYS H H 1 8.426 . . 1 . . . . . 3 LYS H . 50153 1 23 . 1 . 1 3 3 LYS HA H 1 3.881 . . 1 . . . . . 3 LYS HA . 50153 1 24 . 1 . 1 3 3 LYS HB2 H 1 1.762 . . 2 . . . . . 3 LYS HB2 . 50153 1 25 . 1 . 1 3 3 LYS HB3 H 1 1.670 . . 2 . . . . . 3 LYS HB3 . 50153 1 26 . 1 . 1 3 3 LYS HG2 H 1 1.321 . . 2 . . . . . 3 LYS HG2 . 50153 1 27 . 1 . 1 3 3 LYS HG3 H 1 1.470 . . 2 . . . . . 3 LYS HG3 . 50153 1 28 . 1 . 1 3 3 LYS HD2 H 1 1.602 . . 1 . . . . . 3 LYS HD . 50153 1 29 . 1 . 1 3 3 LYS HD3 H 1 1.602 . . 1 . . . . . 3 LYS HD . 50153 1 30 . 1 . 1 3 3 LYS HE2 H 1 2.887 . . 1 . . . . . 3 LYS HE . 50153 1 31 . 1 . 1 3 3 LYS HE3 H 1 2.887 . . 1 . . . . . 3 LYS HE . 50153 1 32 . 1 . 1 3 3 LYS CA C 13 57.241 . . 1 . . . . . 3 LYS CA . 50153 1 33 . 1 . 1 3 3 LYS CB C 13 29.275 . . 1 . . . . . 3 LYS CB . 50153 1 34 . 1 . 1 3 3 LYS CG C 13 22.649 . . 1 . . . . . 3 LYS CG . 50153 1 35 . 1 . 1 3 3 LYS CD C 13 26.375 . . 1 . . . . . 3 LYS CD . 50153 1 36 . 1 . 1 3 3 LYS CE C 13 39.276 . . 1 . . . . . 3 LYS CE . 50153 1 37 . 1 . 1 3 3 LYS N N 15 120.823 . . 1 . . . . . 3 LYS N . 50153 1 38 . 1 . 1 4 4 GLU H H 1 8.415 . . 1 . . . . . 4 GLU H . 50153 1 39 . 1 . 1 4 4 GLU HA H 1 3.827 . . 1 . . . . . 4 GLU HA . 50153 1 40 . 1 . 1 4 4 GLU HB2 H 1 1.979 . . 2 . . . . . 4 GLU HB2 . 50153 1 41 . 1 . 1 4 4 GLU HB3 H 1 1.943 . . 2 . . . . . 4 GLU HB3 . 50153 1 42 . 1 . 1 4 4 GLU HG2 H 1 2.253 . . 2 . . . . . 4 GLU HG2 . 50153 1 43 . 1 . 1 4 4 GLU HG3 H 1 2.172 . . 2 . . . . . 4 GLU HG3 . 50153 1 44 . 1 . 1 4 4 GLU CA C 13 57.433 . . 1 . . . . . 4 GLU CA . 50153 1 45 . 1 . 1 4 4 GLU CB C 13 26.152 . . 1 . . . . . 4 GLU CB . 50153 1 46 . 1 . 1 4 4 GLU CG C 13 33.184 . . 1 . . . . . 4 GLU CG . 50153 1 47 . 1 . 1 4 4 GLU N N 15 120.898 . . 1 . . . . . 4 GLU N . 50153 1 48 . 1 . 1 5 5 MET H H 1 8.009 . . 1 . . . . . 5 MET H . 50153 1 49 . 1 . 1 5 5 MET HA H 1 4.202 . . 1 . . . . . 5 MET HA . 50153 1 50 . 1 . 1 5 5 MET HB2 H 1 2.280 . . 2 . . . . . 5 MET HB2 . 50153 1 51 . 1 . 1 5 5 MET HB3 H 1 2.213 . . 2 . . . . . 5 MET HB3 . 50153 1 52 . 1 . 1 5 5 MET HG2 H 1 3.010 . . 2 . . . . . 5 MET HG2 . 50153 1 53 . 1 . 1 5 5 MET HG3 H 1 2.841 . . 2 . . . . . 5 MET HG3 . 50153 1 54 . 1 . 1 5 5 MET HE1 H 1 2.580 . . 1 . . . . . 5 MET HE . 50153 1 55 . 1 . 1 5 5 MET HE2 H 1 2.580 . . 1 . . . . . 5 MET HE . 50153 1 56 . 1 . 1 5 5 MET HE3 H 1 2.580 . . 1 . . . . . 5 MET HE . 50153 1 57 . 1 . 1 5 5 MET CA C 13 55.764 . . 1 . . . . . 5 MET CA . 50153 1 58 . 1 . 1 5 5 MET CB C 13 23.130 . . 1 . . . . . 5 MET CB . 50153 1 59 . 1 . 1 5 5 MET CG C 13 48.728 . . 1 . . . . . 5 MET CG . 50153 1 60 . 1 . 1 5 5 MET CE C 13 36.565 . . 1 . . . . . 5 MET CE . 50153 1 61 . 1 . 1 5 5 MET N N 15 118.829 . . 1 . . . . . 5 MET N . 50153 1 62 . 1 . 1 6 6 LEU H H 1 8.504 . . 1 . . . . . 6 LEU H . 50153 1 63 . 1 . 1 6 6 LEU HA H 1 3.971 . . 1 . . . . . 6 LEU HA . 50153 1 64 . 1 . 1 6 6 LEU HB2 H 1 1.749 . . 2 . . . . . 6 LEU HB2 . 50153 1 65 . 1 . 1 6 6 LEU HB3 H 1 1.420 . . 2 . . . . . 6 LEU HB3 . 50153 1 66 . 1 . 1 6 6 LEU HG H 1 1.752 . . 1 . . . . . 6 LEU HG . 50153 1 67 . 1 . 1 6 6 LEU HD11 H 1 0.774 . . 1 . . . . . 6 LEU HD1 . 50153 1 68 . 1 . 1 6 6 LEU HD12 H 1 0.774 . . 1 . . . . . 6 LEU HD1 . 50153 1 69 . 1 . 1 6 6 LEU HD13 H 1 0.774 . . 1 . . . . . 6 LEU HD1 . 50153 1 70 . 1 . 1 6 6 LEU HD21 H 1 0.758 . . 1 . . . . . 6 LEU HD2 . 50153 1 71 . 1 . 1 6 6 LEU HD22 H 1 0.758 . . 1 . . . . . 6 LEU HD2 . 50153 1 72 . 1 . 1 6 6 LEU HD23 H 1 0.758 . . 1 . . . . . 6 LEU HD2 . 50153 1 73 . 1 . 1 6 6 LEU CA C 13 55.313 . . 1 . . . . . 6 LEU CA . 50153 1 74 . 1 . 1 6 6 LEU CB C 13 38.679 . . 1 . . . . . 6 LEU CB . 50153 1 75 . 1 . 1 6 6 LEU CG C 13 23.924 . . 1 . . . . . 6 LEU CG . 50153 1 76 . 1 . 1 6 6 LEU CD1 C 13 22.684 . . 1 . . . . . 6 LEU CD1 . 50153 1 77 . 1 . 1 6 6 LEU CD2 C 13 19.855 . . 1 . . . . . 6 LEU CD2 . 50153 1 78 . 1 . 1 6 6 LEU N N 15 121.066 . . 1 . . . . . 6 LEU N . 50153 1 79 . 1 . 1 7 7 CYS H H 1 7.834 . . 1 . . . . . 7 CYS H . 50153 1 80 . 1 . 1 7 7 CYS HA H 1 4.196 . . 1 . . . . . 7 CYS HA . 50153 1 81 . 1 . 1 7 7 CYS HB2 H 1 3.254 . . 2 . . . . . 7 CYS HB2 . 50153 1 82 . 1 . 1 7 7 CYS HB3 H 1 2.820 . . 2 . . . . . 7 CYS HB3 . 50153 1 83 . 1 . 1 7 7 CYS CA C 13 57.188 . . 1 . . . . . 7 CYS CA . 50153 1 84 . 1 . 1 7 7 CYS CB C 13 32.111 . . 1 . . . . . 7 CYS CB . 50153 1 85 . 1 . 1 7 7 CYS N N 15 121.224 . . 1 . . . . . 7 CYS N . 50153 1 86 . 1 . 1 8 8 ASN H H 1 8.574 . . 1 . . . . . 8 ASN H . 50153 1 87 . 1 . 1 8 8 ASN HA H 1 4.203 . . 1 . . . . . 8 ASN HA . 50153 1 88 . 1 . 1 8 8 ASN HB2 H 1 2.748 . . 2 . . . . . 8 ASN HB2 . 50153 1 89 . 1 . 1 8 8 ASN HB3 H 1 2.701 . . 2 . . . . . 8 ASN HB3 . 50153 1 90 . 1 . 1 8 8 ASN CA C 13 54.040 . . 1 . . . . . 8 ASN CA . 50153 1 91 . 1 . 1 8 8 ASN CB C 13 35.911 . . 1 . . . . . 8 ASN CB . 50153 1 92 . 1 . 1 8 8 ASN N N 15 120.641 . . 1 . . . . . 8 ASN N . 50153 1 93 . 1 . 1 9 9 MET H H 1 8.217 . . 1 . . . . . 9 MET H . 50153 1 94 . 1 . 1 9 9 MET HA H 1 4.144 . . 1 . . . . . 9 MET HA . 50153 1 95 . 1 . 1 9 9 MET HB2 H 1 2.236 . . 2 . . . . . 9 MET HB2 . 50153 1 96 . 1 . 1 9 9 MET HB3 H 1 2.263 . . 2 . . . . . 9 MET HB3 . 50153 1 97 . 1 . 1 9 9 MET HG2 H 1 3.021 . . 2 . . . . . 9 MET HG2 . 50153 1 98 . 1 . 1 9 9 MET HG3 H 1 2.733 . . 2 . . . . . 9 MET HG3 . 50153 1 99 . 1 . 1 9 9 MET HE1 H 1 2.567 . . 1 . . . . . 9 MET HE . 50153 1 100 . 1 . 1 9 9 MET HE2 H 1 2.567 . . 1 . . . . . 9 MET HE . 50153 1 101 . 1 . 1 9 9 MET HE3 H 1 2.567 . . 1 . . . . . 9 MET HE . 50153 1 102 . 1 . 1 9 9 MET CA C 13 55.598 . . 1 . . . . . 9 MET CA . 50153 1 103 . 1 . 1 9 9 MET CB C 13 22.931 . . 1 . . . . . 9 MET CB . 50153 1 104 . 1 . 1 9 9 MET CG C 13 47.838 . . 1 . . . . . 9 MET CG . 50153 1 105 . 1 . 1 9 9 MET CE C 13 36.547 . . 1 . . . . . 9 MET CE . 50153 1 106 . 1 . 1 9 9 MET N N 15 120.493 . . 1 . . . . . 9 MET N . 50153 1 107 . 1 . 1 10 10 ALA H H 1 7.856 . . 1 . . . . . 10 ALA H . 50153 1 108 . 1 . 1 10 10 ALA HA H 1 4.211 . . 1 . . . . . 10 ALA HA . 50153 1 109 . 1 . 1 10 10 ALA HB1 H 1 1.481 . . 1 . . . . . 10 ALA HB . 50153 1 110 . 1 . 1 10 10 ALA HB2 H 1 1.481 . . 1 . . . . . 10 ALA HB . 50153 1 111 . 1 . 1 10 10 ALA HB3 H 1 1.481 . . 1 . . . . . 10 ALA HB . 50153 1 112 . 1 . 1 10 10 ALA CA C 13 52.643 . . 1 . . . . . 10 ALA CA . 50153 1 113 . 1 . 1 10 10 ALA CB C 13 14.449 . . 1 . . . . . 10 ALA CB . 50153 1 114 . 1 . 1 10 10 ALA N N 15 122.843 . . 1 . . . . . 10 ALA N . 50153 1 115 . 1 . 1 11 11 CYS H H 1 8.006 . . 1 . . . . . 11 CYS H . 50153 1 116 . 1 . 1 11 11 CYS HA H 1 4.265 . . 1 . . . . . 11 CYS HA . 50153 1 117 . 1 . 1 11 11 CYS HB2 H 1 3.067 . . 2 . . . . . 11 CYS HB2 . 50153 1 118 . 1 . 1 11 11 CYS HB3 H 1 3.045 . . 2 . . . . . 11 CYS HB3 . 50153 1 119 . 1 . 1 11 11 CYS CA C 13 54.799 . . 1 . . . . . 11 CYS CA . 50153 1 120 . 1 . 1 11 11 CYS CB C 13 35.199 . . 1 . . . . . 11 CYS CB . 50153 1 121 . 1 . 1 11 11 CYS N N 15 116.927 . . 1 . . . . . 11 CYS N . 50153 1 122 . 1 . 1 12 12 ALA H H 1 8.222 . . 1 . . . . . 12 ALA H . 50153 1 123 . 1 . 1 12 12 ALA HA H 1 3.731 . . 1 . . . . . 12 ALA HA . 50153 1 124 . 1 . 1 12 12 ALA HB1 H 1 1.423 . . 1 . . . . . 12 ALA HB . 50153 1 125 . 1 . 1 12 12 ALA HB2 H 1 1.423 . . 1 . . . . . 12 ALA HB . 50153 1 126 . 1 . 1 12 12 ALA HB3 H 1 1.423 . . 1 . . . . . 12 ALA HB . 50153 1 127 . 1 . 1 12 12 ALA CA C 13 52.694 . . 1 . . . . . 12 ALA CA . 50153 1 128 . 1 . 1 12 12 ALA CB C 13 15.504 . . 1 . . . . . 12 ALA CB . 50153 1 129 . 1 . 1 12 12 ALA N N 15 123.914 . . 1 . . . . . 12 ALA N . 50153 1 130 . 1 . 1 13 13 GLN H H 1 7.553 . . 1 . . . . . 13 GLN H . 50153 1 131 . 1 . 1 13 13 GLN HA H 1 4.185 . . 1 . . . . . 13 GLN HA . 50153 1 132 . 1 . 1 13 13 GLN HB2 H 1 2.200 . . 2 . . . . . 13 GLN HB2 . 50153 1 133 . 1 . 1 13 13 GLN HB3 H 1 2.062 . . 2 . . . . . 13 GLN HB3 . 50153 1 134 . 1 . 1 13 13 GLN HG2 H 1 2.471 . . 2 . . . . . 13 GLN HG2 . 50153 1 135 . 1 . 1 13 13 GLN HG3 H 1 2.405 . . 2 . . . . . 13 GLN HG3 . 50153 1 136 . 1 . 1 13 13 GLN HE21 H 1 7.315 . . 1 . . . . . 13 GLN HE21 . 50153 1 137 . 1 . 1 13 13 GLN HE22 H 1 6.852 . . 1 . . . . . 13 GLN HE22 . 50153 1 138 . 1 . 1 13 13 GLN CA C 13 53.473 . . 1 . . . . . 13 GLN CA . 50153 1 139 . 1 . 1 13 13 GLN CB C 13 27.030 . . 1 . . . . . 13 GLN CB . 50153 1 140 . 1 . 1 13 13 GLN CG C 13 31.248 . . 1 . . . . . 13 GLN CG . 50153 1 141 . 1 . 1 13 13 GLN CD C 13 177.405 . . 1 . . . . . 13 GLN CD . 50153 1 142 . 1 . 1 13 13 GLN N N 15 111.924 . . 1 . . . . . 13 GLN N . 50153 1 143 . 1 . 1 13 13 GLN NE2 N 15 111.168 . . 1 . . . . . 13 GLN NE2 . 50153 1 144 . 1 . 1 14 14 THR H H 1 7.432 . . 1 . . . . . 14 THR H . 50153 1 145 . 1 . 1 14 14 THR HA H 1 4.495 . . 1 . . . . . 14 THR HA . 50153 1 146 . 1 . 1 14 14 THR HB H 1 4.264 . . 1 . . . . . 14 THR HB . 50153 1 147 . 1 . 1 14 14 THR HG21 H 1 1.158 . . 1 . . . . . 14 THR HG2 . 50153 1 148 . 1 . 1 14 14 THR HG22 H 1 1.158 . . 1 . . . . . 14 THR HG2 . 50153 1 149 . 1 . 1 14 14 THR HG23 H 1 1.158 . . 1 . . . . . 14 THR HG2 . 50153 1 150 . 1 . 1 14 14 THR CA C 13 57.095 . . 1 . . . . . 14 THR CA . 50153 1 151 . 1 . 1 14 14 THR CB C 13 67.655 . . 1 . . . . . 14 THR CB . 50153 1 152 . 1 . 1 14 14 THR CG2 C 13 18.380 . . 1 . . . . . 14 THR CG2 . 50153 1 153 . 1 . 1 14 14 THR N N 15 108.632 . . 1 . . . . . 14 THR N . 50153 1 154 . 1 . 1 15 15 VAL H H 1 8.809 . . 1 . . . . . 15 VAL H . 50153 1 155 . 1 . 1 15 15 VAL HA H 1 4.087 . . 1 . . . . . 15 VAL HA . 50153 1 156 . 1 . 1 15 15 VAL HB H 1 2.085 . . 1 . . . . . 15 VAL HB . 50153 1 157 . 1 . 1 15 15 VAL HG11 H 1 1.044 . . 1 . . . . . 15 VAL HG1 . 50153 1 158 . 1 . 1 15 15 VAL HG12 H 1 1.044 . . 1 . . . . . 15 VAL HG1 . 50153 1 159 . 1 . 1 15 15 VAL HG13 H 1 1.044 . . 1 . . . . . 15 VAL HG1 . 50153 1 160 . 1 . 1 15 15 VAL HG21 H 1 0.979 . . 1 . . . . . 15 VAL HG2 . 50153 1 161 . 1 . 1 15 15 VAL HG22 H 1 0.979 . . 1 . . . . . 15 VAL HG2 . 50153 1 162 . 1 . 1 15 15 VAL HG23 H 1 0.979 . . 1 . . . . . 15 VAL HG2 . 50153 1 163 . 1 . 1 15 15 VAL CA C 13 61.243 . . 1 . . . . . 15 VAL CA . 50153 1 164 . 1 . 1 15 15 VAL CB C 13 29.559 . . 1 . . . . . 15 VAL CB . 50153 1 165 . 1 . 1 15 15 VAL CG1 C 13 17.419 . . 1 . . . . . 15 VAL CG1 . 50153 1 166 . 1 . 1 15 15 VAL CG2 C 13 19.534 . . 1 . . . . . 15 VAL CG2 . 50153 1 167 . 1 . 1 15 15 VAL N N 15 118.305 . . 1 . . . . . 15 VAL N . 50153 1 168 . 1 . 1 16 16 CYS H H 1 8.132 . . 1 . . . . . 16 CYS H . 50153 1 169 . 1 . 1 16 16 CYS HA H 1 4.891 . . 1 . . . . . 16 CYS HA . 50153 1 170 . 1 . 1 16 16 CYS HB2 H 1 3.313 . . 2 . . . . . 16 CYS HB2 . 50153 1 171 . 1 . 1 16 16 CYS HB3 H 1 2.763 . . 2 . . . . . 16 CYS HB3 . 50153 1 172 . 1 . 1 16 16 CYS CA C 13 52.910 . . 1 . . . . . 16 CYS CA . 50153 1 173 . 1 . 1 16 16 CYS CB C 13 41.124 . . 1 . . . . . 16 CYS CB . 50153 1 174 . 1 . 1 16 16 CYS N N 15 116.073 . . 1 . . . . . 16 CYS N . 50153 1 175 . 1 . 1 17 17 LYS H H 1 7.227 . . 1 . . . . . 17 LYS H . 50153 1 176 . 1 . 1 17 17 LYS HA H 1 3.988 . . 1 . . . . . 17 LYS HA . 50153 1 177 . 1 . 1 17 17 LYS HB2 H 1 1.696 . . 1 . . . . . 17 LYS HB . 50153 1 178 . 1 . 1 17 17 LYS HB3 H 1 1.696 . . 1 . . . . . 17 LYS HB . 50153 1 179 . 1 . 1 17 17 LYS HG2 H 1 1.299 . . 1 . . . . . 17 LYS HG . 50153 1 180 . 1 . 1 17 17 LYS HG3 H 1 1.299 . . 1 . . . . . 17 LYS HG . 50153 1 181 . 1 . 1 17 17 LYS HD2 H 1 1.595 . . 1 . . . . . 17 LYS HD . 50153 1 182 . 1 . 1 17 17 LYS HD3 H 1 1.595 . . 1 . . . . . 17 LYS HD . 50153 1 183 . 1 . 1 17 17 LYS HE2 H 1 2.896 . . 1 . . . . . 17 LYS HE . 50153 1 184 . 1 . 1 17 17 LYS HE3 H 1 2.896 . . 1 . . . . . 17 LYS HE . 50153 1 185 . 1 . 1 17 17 LYS CA C 13 56.094 . . 1 . . . . . 17 LYS CA . 50153 1 186 . 1 . 1 17 17 LYS CB C 13 30.063 . . 1 . . . . . 17 LYS CB . 50153 1 187 . 1 . 1 17 17 LYS CG C 13 22.133 . . 1 . . . . . 17 LYS CG . 50153 1 188 . 1 . 1 17 17 LYS CD C 13 26.346 . . 1 . . . . . 17 LYS CD . 50153 1 189 . 1 . 1 17 17 LYS CE C 13 39.322 . . 1 . . . . . 17 LYS CE . 50153 1 190 . 1 . 1 17 17 LYS N N 15 120.889 . . 1 . . . . . 17 LYS N . 50153 1 191 . 1 . 1 18 18 LYS H H 1 8.132 . . 1 . . . . . 18 LYS H . 50153 1 192 . 1 . 1 18 18 LYS HA H 1 4.172 . . 1 . . . . . 18 LYS HA . 50153 1 193 . 1 . 1 18 18 LYS HB2 H 1 1.805 . . 2 . . . . . 18 LYS HB2 . 50153 1 194 . 1 . 1 18 18 LYS HB3 H 1 1.700 . . 2 . . . . . 18 LYS HB3 . 50153 1 195 . 1 . 1 18 18 LYS HG2 H 1 1.305 . . 1 . . . . . 18 LYS HG . 50153 1 196 . 1 . 1 18 18 LYS HG3 H 1 1.305 . . 1 . . . . . 18 LYS HG . 50153 1 197 . 1 . 1 18 18 LYS HD2 H 1 1.595 . . 1 . . . . . 18 LYS HD . 50153 1 198 . 1 . 1 18 18 LYS HD3 H 1 1.595 . . 1 . . . . . 18 LYS HD . 50153 1 199 . 1 . 1 18 18 LYS HE2 H 1 2.888 . . 1 . . . . . 18 LYS HE . 50153 1 200 . 1 . 1 18 18 LYS HE3 H 1 2.888 . . 1 . . . . . 18 LYS HE . 50153 1 201 . 1 . 1 18 18 LYS C C 13 174.119 . . 1 . . . . . 18 LYS C . 50153 1 202 . 1 . 1 18 18 LYS CA C 13 54.219 . . 1 . . . . . 18 LYS CA . 50153 1 203 . 1 . 1 18 18 LYS CB C 13 29.953 . . 1 . . . . . 18 LYS CB . 50153 1 204 . 1 . 1 18 18 LYS CG C 13 22.175 . . 1 . . . . . 18 LYS CG . 50153 1 205 . 1 . 1 18 18 LYS CD C 13 26.345 . . 1 . . . . . 18 LYS CD . 50153 1 206 . 1 . 1 18 18 LYS CE C 13 39.294 . . 1 . . . . . 18 LYS CE . 50153 1 207 . 1 . 1 18 18 LYS N N 15 117.661 . . 1 . . . . . 18 LYS N . 50153 1 208 . 1 . 1 19 19 SER H H 1 7.765 . . 1 . . . . . 19 SER H . 50153 1 209 . 1 . 1 19 19 SER HA H 1 4.373 . . 1 . . . . . 19 SER HA . 50153 1 210 . 1 . 1 19 19 SER HB2 H 1 3.830 . . 2 . . . . . 19 SER HB2 . 50153 1 211 . 1 . 1 19 19 SER HB3 H 1 3.765 . . 2 . . . . . 19 SER HB3 . 50153 1 212 . 1 . 1 19 19 SER CA C 13 55.417 . . 1 . . . . . 19 SER CA . 50153 1 213 . 1 . 1 19 19 SER CB C 13 61.546 . . 1 . . . . . 19 SER CB . 50153 1 214 . 1 . 1 19 19 SER N N 15 113.189 . . 1 . . . . . 19 SER N . 50153 1 215 . 1 . 1 20 20 GLY H H 1 8.177 . . 1 . . . . . 20 GLY H . 50153 1 216 . 1 . 1 20 20 GLY HA2 H 1 4.117 . . 2 . . . . . 20 GLY HA2 . 50153 1 217 . 1 . 1 20 20 GLY HA3 H 1 3.820 . . 2 . . . . . 20 GLY HA3 . 50153 1 218 . 1 . 1 20 20 GLY CA C 13 42.222 . . 1 . . . . . 20 GLY CA . 50153 1 219 . 1 . 1 20 20 GLY N N 15 108.859 . . 1 . . . . . 20 GLY N . 50153 1 220 . 1 . 1 21 21 GLY H H 1 8.617 . . 1 . . . . . 21 GLY H . 50153 1 221 . 1 . 1 21 21 GLY HA2 H 1 4.437 . . 2 . . . . . 21 GLY HA2 . 50153 1 222 . 1 . 1 21 21 GLY HA3 H 1 3.853 . . 2 . . . . . 21 GLY HA3 . 50153 1 223 . 1 . 1 21 21 GLY CA C 13 42.040 . . 1 . . . . . 21 GLY CA . 50153 1 224 . 1 . 1 21 21 GLY N N 15 110.511 . . 1 . . . . . 21 GLY N . 50153 1 225 . 1 . 1 22 22 PRO HA H 1 4.255 . . 1 . . . . . 22 PRO HA . 50153 1 226 . 1 . 1 22 22 PRO HB2 H 1 1.869 . . 2 . . . . . 22 PRO HB2 . 50153 1 227 . 1 . 1 22 22 PRO HB3 H 1 2.298 . . 2 . . . . . 22 PRO HB3 . 50153 1 228 . 1 . 1 22 22 PRO HG2 H 1 1.902 . . 2 . . . . . 22 PRO HG2 . 50153 1 229 . 1 . 1 22 22 PRO HG3 H 1 1.983 . . 2 . . . . . 22 PRO HG3 . 50153 1 230 . 1 . 1 22 22 PRO HD2 H 1 3.545 . . 2 . . . . . 22 PRO HD2 . 50153 1 231 . 1 . 1 22 22 PRO HD3 H 1 3.676 . . 2 . . . . . 22 PRO HD3 . 50153 1 232 . 1 . 1 22 22 PRO CA C 13 62.765 . . 1 . . . . . 22 PRO CA . 50153 1 233 . 1 . 1 22 22 PRO CB C 13 29.457 . . 1 . . . . . 22 PRO CB . 50153 1 234 . 1 . 1 22 22 PRO CG C 13 24.590 . . 1 . . . . . 22 PRO CG . 50153 1 235 . 1 . 1 22 22 PRO CD C 13 47.001 . . 1 . . . . . 22 PRO CD . 50153 1 236 . 1 . 1 23 23 LEU H H 1 8.458 . . 1 . . . . . 23 LEU H . 50153 1 237 . 1 . 1 23 23 LEU HA H 1 4.090 . . 1 . . . . . 23 LEU HA . 50153 1 238 . 1 . 1 23 23 LEU HB2 H 1 1.336 . . 2 . . . . . 23 LEU HB2 . 50153 1 239 . 1 . 1 23 23 LEU HB3 H 1 1.699 . . 2 . . . . . 23 LEU HB3 . 50153 1 240 . 1 . 1 23 23 LEU HG H 1 1.598 . . 1 . . . . . 23 LEU HG . 50153 1 241 . 1 . 1 23 23 LEU HD11 H 1 0.843 . . 1 . . . . . 23 LEU HD1 . 50153 1 242 . 1 . 1 23 23 LEU HD12 H 1 0.843 . . 1 . . . . . 23 LEU HD1 . 50153 1 243 . 1 . 1 23 23 LEU HD13 H 1 0.843 . . 1 . . . . . 23 LEU HD1 . 50153 1 244 . 1 . 1 23 23 LEU HD21 H 1 0.796 . . 1 . . . . . 23 LEU HD2 . 50153 1 245 . 1 . 1 23 23 LEU HD22 H 1 0.796 . . 1 . . . . . 23 LEU HD2 . 50153 1 246 . 1 . 1 23 23 LEU HD23 H 1 0.796 . . 1 . . . . . 23 LEU HD2 . 50153 1 247 . 1 . 1 23 23 LEU CA C 13 55.077 . . 1 . . . . . 23 LEU CA . 50153 1 248 . 1 . 1 23 23 LEU CB C 13 38.438 . . 1 . . . . . 23 LEU CB . 50153 1 249 . 1 . 1 23 23 LEU CG C 13 24.450 . . 1 . . . . . 23 LEU CG . 50153 1 250 . 1 . 1 23 23 LEU CD1 C 13 22.084 . . 1 . . . . . 23 LEU CD1 . 50153 1 251 . 1 . 1 23 23 LEU CD2 C 13 20.314 . . 1 . . . . . 23 LEU CD2 . 50153 1 252 . 1 . 1 23 23 LEU N N 15 117.915 . . 1 . . . . . 23 LEU N . 50153 1 253 . 1 . 1 24 24 CYS H H 1 7.495 . . 1 . . . . . 24 CYS H . 50153 1 254 . 1 . 1 24 24 CYS HA H 1 4.192 . . 1 . . . . . 24 CYS HA . 50153 1 255 . 1 . 1 24 24 CYS HB2 H 1 3.210 . . 2 . . . . . 24 CYS HB2 . 50153 1 256 . 1 . 1 24 24 CYS HB3 H 1 3.163 . . 2 . . . . . 24 CYS HB3 . 50153 1 257 . 1 . 1 24 24 CYS CA C 13 55.876 . . 1 . . . . . 24 CYS CA . 50153 1 258 . 1 . 1 24 24 CYS CB C 13 36.379 . . 1 . . . . . 24 CYS CB . 50153 1 259 . 1 . 1 24 24 CYS N N 15 119.229 . . 1 . . . . . 24 CYS N . 50153 1 260 . 1 . 1 25 25 ASP H H 1 8.394 . . 1 . . . . . 25 ASP H . 50153 1 261 . 1 . 1 25 25 ASP HA H 1 4.253 . . 1 . . . . . 25 ASP HA . 50153 1 262 . 1 . 1 25 25 ASP HB2 H 1 2.670 . . 2 . . . . . 25 ASP HB2 . 50153 1 263 . 1 . 1 25 25 ASP HB3 H 1 2.621 . . 2 . . . . . 25 ASP HB3 . 50153 1 264 . 1 . 1 25 25 ASP CA C 13 54.793 . . 1 . . . . . 25 ASP CA . 50153 1 265 . 1 . 1 25 25 ASP CB C 13 36.900 . . 1 . . . . . 25 ASP CB . 50153 1 266 . 1 . 1 25 25 ASP N N 15 120.777 . . 1 . . . . . 25 ASP N . 50153 1 267 . 1 . 1 26 26 THR H H 1 8.335 . . 1 . . . . . 26 THR H . 50153 1 268 . 1 . 1 26 26 THR HA H 1 3.860 . . 1 . . . . . 26 THR HA . 50153 1 269 . 1 . 1 26 26 THR HB H 1 4.079 . . 1 . . . . . 26 THR HB . 50153 1 270 . 1 . 1 26 26 THR HG21 H 1 1.171 . . 1 . . . . . 26 THR HG2 . 50153 1 271 . 1 . 1 26 26 THR HG22 H 1 1.171 . . 1 . . . . . 26 THR HG2 . 50153 1 272 . 1 . 1 26 26 THR HG23 H 1 1.171 . . 1 . . . . . 26 THR HG2 . 50153 1 273 . 1 . 1 26 26 THR CA C 13 63.816 . . 1 . . . . . 26 THR CA . 50153 1 274 . 1 . 1 26 26 THR CB C 13 66.015 . . 1 . . . . . 26 THR CB . 50153 1 275 . 1 . 1 26 26 THR CG2 C 13 18.781 . . 1 . . . . . 26 THR CG2 . 50153 1 276 . 1 . 1 26 26 THR N N 15 116.552 . . 1 . . . . . 26 THR N . 50153 1 277 . 1 . 1 27 27 CYS H H 1 7.555 . . 1 . . . . . 27 CYS H . 50153 1 278 . 1 . 1 27 27 CYS HA H 1 4.155 . . 1 . . . . . 27 CYS HA . 50153 1 279 . 1 . 1 27 27 CYS HB2 H 1 3.357 . . 2 . . . . . 27 CYS HB2 . 50153 1 280 . 1 . 1 27 27 CYS HB3 H 1 3.006 . . 2 . . . . . 27 CYS HB3 . 50153 1 281 . 1 . 1 27 27 CYS CA C 13 58.413 . . 1 . . . . . 27 CYS CA . 50153 1 282 . 1 . 1 27 27 CYS CB C 13 35.903 . . 1 . . . . . 27 CYS CB . 50153 1 283 . 1 . 1 27 27 CYS N N 15 123.341 . . 1 . . . . . 27 CYS N . 50153 1 284 . 1 . 1 28 28 GLN H H 1 8.290 . . 1 . . . . . 28 GLN H . 50153 1 285 . 1 . 1 28 28 GLN HA H 1 3.924 . . 1 . . . . . 28 GLN HA . 50153 1 286 . 1 . 1 28 28 GLN HB2 H 1 2.033 . . 2 . . . . . 28 GLN HB2 . 50153 1 287 . 1 . 1 28 28 GLN HB3 H 1 1.991 . . 2 . . . . . 28 GLN HB3 . 50153 1 288 . 1 . 1 28 28 GLN HG2 H 1 2.620 . . 2 . . . . . 28 GLN HG2 . 50153 1 289 . 1 . 1 28 28 GLN HG3 H 1 2.219 . . 2 . . . . . 28 GLN HG3 . 50153 1 290 . 1 . 1 28 28 GLN CA C 13 56.491 . . 1 . . . . . 28 GLN CA . 50153 1 291 . 1 . 1 28 28 GLN CB C 13 25.720 . . 1 . . . . . 28 GLN CB . 50153 1 292 . 1 . 1 28 28 GLN CG C 13 31.999 . . 1 . . . . . 28 GLN CG . 50153 1 293 . 1 . 1 28 28 GLN N N 15 116.812 . . 1 . . . . . 28 GLN N . 50153 1 294 . 1 . 1 29 29 ALA H H 1 8.374 . . 1 . . . . . 29 ALA H . 50153 1 295 . 1 . 1 29 29 ALA HA H 1 4.019 . . 1 . . . . . 29 ALA HA . 50153 1 296 . 1 . 1 29 29 ALA HB1 H 1 1.405 . . 1 . . . . . 29 ALA HB . 50153 1 297 . 1 . 1 29 29 ALA HB2 H 1 1.405 . . 1 . . . . . 29 ALA HB . 50153 1 298 . 1 . 1 29 29 ALA HB3 H 1 1.405 . . 1 . . . . . 29 ALA HB . 50153 1 299 . 1 . 1 29 29 ALA CA C 13 52.243 . . 1 . . . . . 29 ALA CA . 50153 1 300 . 1 . 1 29 29 ALA CB C 13 15.109 . . 1 . . . . . 29 ALA CB . 50153 1 301 . 1 . 1 29 29 ALA N N 15 123.116 . . 1 . . . . . 29 ALA N . 50153 1 302 . 1 . 1 30 30 ALA H H 1 7.640 . . 1 . . . . . 30 ALA H . 50153 1 303 . 1 . 1 30 30 ALA HA H 1 4.148 . . 1 . . . . . 30 ALA HA . 50153 1 304 . 1 . 1 30 30 ALA HB1 H 1 1.457 . . 1 . . . . . 30 ALA HB . 50153 1 305 . 1 . 1 30 30 ALA HB2 H 1 1.457 . . 1 . . . . . 30 ALA HB . 50153 1 306 . 1 . 1 30 30 ALA HB3 H 1 1.457 . . 1 . . . . . 30 ALA HB . 50153 1 307 . 1 . 1 30 30 ALA CA C 13 51.882 . . 1 . . . . . 30 ALA CA . 50153 1 308 . 1 . 1 30 30 ALA CB C 13 14.648 . . 1 . . . . . 30 ALA CB . 50153 1 309 . 1 . 1 30 30 ALA N N 15 121.609 . . 1 . . . . . 30 ALA N . 50153 1 310 . 1 . 1 31 31 CYS H H 1 7.488 . . 1 . . . . . 31 CYS H . 50153 1 311 . 1 . 1 31 31 CYS HA H 1 4.549 . . 1 . . . . . 31 CYS HA . 50153 1 312 . 1 . 1 31 31 CYS HB2 H 1 3.081 . . 2 . . . . . 31 CYS HB2 . 50153 1 313 . 1 . 1 31 31 CYS HB3 H 1 3.003 . . 2 . . . . . 31 CYS HB3 . 50153 1 314 . 1 . 1 31 31 CYS CA C 13 52.015 . . 1 . . . . . 31 CYS CA . 50153 1 315 . 1 . 1 31 31 CYS CB C 13 32.631 . . 1 . . . . . 31 CYS CB . 50153 1 316 . 1 . 1 31 31 CYS N N 15 115.487 . . 1 . . . . . 31 CYS N . 50153 1 317 . 1 . 1 32 32 LYS H H 1 7.632 . . 1 . . . . . 32 LYS H . 50153 1 318 . 1 . 1 32 32 LYS HA H 1 4.034 . . 1 . . . . . 32 LYS HA . 50153 1 319 . 1 . 1 32 32 LYS HB2 H 1 1.847 . . 2 . . . . . 32 LYS HB2 . 50153 1 320 . 1 . 1 32 32 LYS HB3 H 1 1.795 . . 2 . . . . . 32 LYS HB3 . 50153 1 321 . 1 . 1 32 32 LYS HG2 H 1 1.490 . . 2 . . . . . 32 LYS HG2 . 50153 1 322 . 1 . 1 32 32 LYS HG3 H 1 1.363 . . 2 . . . . . 32 LYS HG3 . 50153 1 323 . 1 . 1 32 32 LYS HD2 H 1 1.592 . . 1 . . . . . 32 LYS HD . 50153 1 324 . 1 . 1 32 32 LYS HD3 H 1 1.592 . . 1 . . . . . 32 LYS HD . 50153 1 325 . 1 . 1 32 32 LYS HE2 H 1 2.864 . . 1 . . . . . 32 LYS HE . 50153 1 326 . 1 . 1 32 32 LYS HE3 H 1 2.864 . . 1 . . . . . 32 LYS HE . 50153 1 327 . 1 . 1 32 32 LYS CA C 13 55.407 . . 1 . . . . . 32 LYS CA . 50153 1 328 . 1 . 1 32 32 LYS CB C 13 29.823 . . 1 . . . . . 32 LYS CB . 50153 1 329 . 1 . 1 32 32 LYS CG C 13 22.314 . . 1 . . . . . 32 LYS CG . 50153 1 330 . 1 . 1 32 32 LYS CD C 13 26.238 . . 1 . . . . . 32 LYS CD . 50153 1 331 . 1 . 1 32 32 LYS CE C 13 39.205 . . 1 . . . . . 32 LYS CE . 50153 1 332 . 1 . 1 32 32 LYS N N 15 119.508 . . 1 . . . . . 32 LYS N . 50153 1 333 . 1 . 1 33 33 ALA H H 1 7.572 . . 1 . . . . . 33 ALA H . 50153 1 334 . 1 . 1 33 33 ALA HA H 1 4.205 . . 1 . . . . . 33 ALA HA . 50153 1 335 . 1 . 1 33 33 ALA HB1 H 1 1.372 . . 1 . . . . . 33 ALA HB . 50153 1 336 . 1 . 1 33 33 ALA HB2 H 1 1.372 . . 1 . . . . . 33 ALA HB . 50153 1 337 . 1 . 1 33 33 ALA HB3 H 1 1.372 . . 1 . . . . . 33 ALA HB . 50153 1 338 . 1 . 1 33 33 ALA CA C 13 50.368 . . 1 . . . . . 33 ALA CA . 50153 1 339 . 1 . 1 33 33 ALA CB C 13 15.707 . . 1 . . . . . 33 ALA CB . 50153 1 340 . 1 . 1 33 33 ALA N N 15 121.344 . . 1 . . . . . 33 ALA N . 50153 1 341 . 1 . 1 34 34 LEU H H 1 7.605 . . 1 . . . . . 34 LEU H . 50153 1 342 . 1 . 1 34 34 LEU HA H 1 4.153 . . 1 . . . . . 34 LEU HA . 50153 1 343 . 1 . 1 34 34 LEU HB2 H 1 1.452 . . 2 . . . . . 34 LEU HB2 . 50153 1 344 . 1 . 1 34 34 LEU HB3 H 1 1.747 . . 2 . . . . . 34 LEU HB3 . 50153 1 345 . 1 . 1 34 34 LEU HG H 1 1.778 . . 1 . . . . . 34 LEU HG . 50153 1 346 . 1 . 1 34 34 LEU HD11 H 1 0.824 . . 1 . . . . . 34 LEU HD1 . 50153 1 347 . 1 . 1 34 34 LEU HD12 H 1 0.824 . . 1 . . . . . 34 LEU HD1 . 50153 1 348 . 1 . 1 34 34 LEU HD13 H 1 0.824 . . 1 . . . . . 34 LEU HD1 . 50153 1 349 . 1 . 1 34 34 LEU HD21 H 1 0.783 . . 1 . . . . . 34 LEU HD2 . 50153 1 350 . 1 . 1 34 34 LEU HD22 H 1 0.783 . . 1 . . . . . 34 LEU HD2 . 50153 1 351 . 1 . 1 34 34 LEU HD23 H 1 0.783 . . 1 . . . . . 34 LEU HD2 . 50153 1 352 . 1 . 1 34 34 LEU CA C 13 53.191 . . 1 . . . . . 34 LEU CA . 50153 1 353 . 1 . 1 34 34 LEU CB C 13 39.373 . . 1 . . . . . 34 LEU CB . 50153 1 354 . 1 . 1 34 34 LEU CG C 13 23.837 . . 1 . . . . . 34 LEU CG . 50153 1 355 . 1 . 1 34 34 LEU CD1 C 13 23.078 . . 1 . . . . . 34 LEU CD1 . 50153 1 356 . 1 . 1 34 34 LEU CD2 C 13 20.261 . . 1 . . . . . 34 LEU CD2 . 50153 1 357 . 1 . 1 34 34 LEU N N 15 118.716 . . 1 . . . . . 34 LEU N . 50153 1 358 . 1 . 1 35 35 GLY H H 1 7.926 . . 1 . . . . . 35 GLY H . 50153 1 359 . 1 . 1 35 35 GLY HA2 H 1 3.867 . . 2 . . . . . 35 GLY HA2 . 50153 1 360 . 1 . 1 35 35 GLY HA3 H 1 3.780 . . 2 . . . . . 35 GLY HA3 . 50153 1 361 . 1 . 1 35 35 GLY CA C 13 42.357 . . 1 . . . . . 35 GLY CA . 50153 1 362 . 1 . 1 35 35 GLY N N 15 108.316 . . 1 . . . . . 35 GLY N . 50153 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1_Time_domain_data _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1_Time_domain_data _Other_data_type_list.Entry_ID 50153 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Time domain data' _Other_data_type_list.Definition na _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1_1 _Other_data_type_list.Details 'NMR experiments bundle' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-1H NOESY' . . . 50153 1 stop_ save_