data_50463 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50463 _Entry.Title ; L-Phenylseptin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-06 _Entry.Accession_date 2020-09-06 _Entry.Last_release_date 2020-09-07 _Entry.Original_release_date 2020-09-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'L-Phenylseptin isoleted in a proteomic based approach from Hypsiboas punctatus' _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 Mariana 'de Magalhaes' . . . . 50463 2 Eder Barbosa . . . . 50463 3 Maura Prates . . . . 50463 4 Rodrigo Verly . . . . 50463 5 Victor Munhoz . . . . 50463 6 Ivan Araujo . . . . 50463 7 Carlos Bloch . . . . 50463 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50463 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 117 50463 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 . . 2020-10-07 . original BMRB . 50463 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50463 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 23565145 _Citation.DOI 10.1371/journal.pone.0059255 _Citation.Full_citation . _Citation.Title ; Conformational and functional effects induced by D- and L-amino acid epimerization on a single gene encoded peptide from the skin secretion of Hypsiboas punctatus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e59255 _Citation.Page_last e59255 _Citation.Year 2013 _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 Mariana 'de Magalhaes' M. T. . . 50463 1 2 Eder Barbosa E. A. . . 50463 1 3 Maura Prates M. V. . . 50463 1 4 Rodrigo Verly R. M. . . 50463 1 5 'Victor Hugo' Munhoz V. H. . . 50463 1 6 Ivan 'de Araujo' I. E. . . 50463 1 7 Carlos Bloch C. . Jr . 50463 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50463 _Assembly.ID 1 _Assembly.Name L-Phenylseptin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 L-Phenylseptin 1 $entity_1 . . yes folded no no . . . 50463 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50463 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FFFDTLKNLAGKVIGALTX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1954.20 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'C-terminal amidation' _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 . PHE . 50463 1 2 . PHE . 50463 1 3 . PHE . 50463 1 4 . ASP . 50463 1 5 . THR . 50463 1 6 . LEU . 50463 1 7 . LYS . 50463 1 8 . ASN . 50463 1 9 . LEU . 50463 1 10 . ALA . 50463 1 11 . GLY . 50463 1 12 . LYS . 50463 1 13 . VAL . 50463 1 14 . ILE . 50463 1 15 . GLY . 50463 1 16 . ALA . 50463 1 17 . LEU . 50463 1 18 . THR . 50463 1 19 . NH2 . 50463 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 . PHE 1 1 50463 1 . PHE 2 2 50463 1 . PHE 3 3 50463 1 . ASP 4 4 50463 1 . THR 5 5 50463 1 . LEU 6 6 50463 1 . LYS 7 7 50463 1 . ASN 8 8 50463 1 . LEU 9 9 50463 1 . ALA 10 10 50463 1 . GLY 11 11 50463 1 . LYS 12 12 50463 1 . VAL 13 13 50463 1 . ILE 14 14 50463 1 . GLY 15 15 50463 1 . ALA 16 16 50463 1 . LEU 17 17 50463 1 . THR 18 18 50463 1 . NH2 19 19 50463 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 50463 _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 . 2499473 organism . 'Hypsiboas punctatus' 'polka-dot treefrog' . . Eukaryota Metazoa Boana punctata . . . . . . . . . . . . . 50463 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 50463 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50463 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50463 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 50463 NH2 N SMILES ACDLabs 10.04 50463 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50463 NH2 [NH2] SMILES CACTVS 3.341 50463 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50463 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50463 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50463 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 50463 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50463 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 50463 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50463 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50463 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 50463 NH2 2 . SING N HN2 no N 2 . 50463 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50463 _Sample.ID 1 _Sample.Name L-Phenylseptin _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 60%TFE/40%D20 _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 L-Phenylseptin 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 50463 1 2 'sodium phosphate' 'natural abundance' . . . . . . 300 . . mM . . . . 50463 1 3 DSS 'natural abundance' . . . . . . 3 . . % . . . . 50463 1 4 D2O 'natural abundance' . . . . . . 40 . . % . . . . 50463 1 5 TFE 'natural abundance' . . . . . . 60 . . % . . . . 50463 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 50463 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Normal condition' _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 50463 1 pressure 1 . atm 50463 1 temperature 393 . K 50463 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50463 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.17 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 50463 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50463 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version 5.0.3 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50463 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50463 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50463 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50463 _Software.ID 4 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 50463 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50463 _Software.ID 5 _Software.Type . _Software.Name QUEEN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 50463 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50463 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50463 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50463 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50463 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50463 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'L-Phenylseptin Chemichal Shift' _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 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50463 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50463 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'L-Phenylseptin Chemichal Shift Assigned' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 50463 1 2 '2D 1H-1H NOESY' . . . 50463 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50463 1 3 $software_3 . . 50463 1 4 $software_4 . . 50463 1 5 $software_5 . . 50463 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 PHE HA H 1 4.247 0.000 . 1 . . . . . 1 PHE HA . 50463 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.119 0.000 . 2 . . . . . 1 PHE HB2 . 50463 1 3 . 1 . 1 1 1 PHE HB3 H 1 2.955 0.000 . 2 . . . . . 1 PHE HB3 . 50463 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.405 0.005 . 1 . . . . . 1 PHE HD1 . 50463 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.405 0.005 . 1 . . . . . 1 PHE HD2 . 50463 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.296 0.002 . 1 . . . . . 1 PHE HE1 . 50463 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.296 0.002 . 1 . . . . . 1 PHE HE2 . 50463 1 8 . 1 . 1 2 2 PHE H H 1 7.868 0.004 . 1 . . . . . 2 PHE H . 50463 1 9 . 1 . 1 2 2 PHE HA H 1 4.525 0.003 . 1 . . . . . 2 PHE HA . 50463 1 10 . 1 . 1 2 2 PHE HB2 H 1 2.854 0.003 . 1 . . . . . 2 PHE HB2 . 50463 1 11 . 1 . 1 2 2 PHE HD1 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD1 . 50463 1 12 . 1 . 1 2 2 PHE HD2 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD2 . 50463 1 13 . 1 . 1 2 2 PHE HE1 H 1 7.149 0.000 . 1 . . . . . 2 PHE HE1 . 50463 1 14 . 1 . 1 2 2 PHE HE2 H 1 7.149 0.000 . 1 . . . . . 2 PHE HE2 . 50463 1 15 . 1 . 1 3 3 PHE H H 1 8.505 0.004 . 1 . . . . . 3 PHE H . 50463 1 16 . 1 . 1 3 3 PHE HA H 1 4.495 0.004 . 1 . . . . . 3 PHE HA . 50463 1 17 . 1 . 1 3 3 PHE HB2 H 1 3.061 0.001 . 2 . . . . . 3 PHE HB2 . 50463 1 18 . 1 . 1 3 3 PHE HB3 H 1 2.991 0.003 . 2 . . . . . 3 PHE HB3 . 50463 1 19 . 1 . 1 3 3 PHE HD1 H 1 7.303 0.006 . 1 . . . . . 3 PHE HD1 . 50463 1 20 . 1 . 1 3 3 PHE HD2 H 1 7.303 0.006 . 1 . . . . . 3 PHE HD2 . 50463 1 21 . 1 . 1 3 3 PHE HE1 H 1 7.064 0.004 . 1 . . . . . 3 PHE HE1 . 50463 1 22 . 1 . 1 3 3 PHE HE2 H 1 7.064 0.004 . 1 . . . . . 3 PHE HE2 . 50463 1 23 . 1 . 1 4 4 ASP H H 1 7.276 0.005 . 1 . . . . . 4 ASP H . 50463 1 24 . 1 . 1 4 4 ASP HA H 1 4.298 0.001 . 1 . . . . . 4 ASP HA . 50463 1 25 . 1 . 1 4 4 ASP HB2 H 1 3.023 0.009 . 2 . . . . . 4 ASP HB2 . 50463 1 26 . 1 . 1 4 4 ASP HB3 H 1 3.011 0.009 . 2 . . . . . 4 ASP HB3 . 50463 1 27 . 1 . 1 5 5 THR H H 1 7.777 0.008 . 1 . . . . . 5 THR H . 50463 1 28 . 1 . 1 5 5 THR HA H 1 4.225 0.003 . 1 . . . . . 5 THR HA . 50463 1 29 . 1 . 1 5 5 THR HB H 1 4.047 0.003 . 1 . . . . . 5 THR HB . 50463 1 30 . 1 . 1 5 5 THR HG21 H 1 1.260 0.001 . 1 . . . . . 5 THR HG21 . 50463 1 31 . 1 . 1 5 5 THR HG22 H 1 1.260 0.001 . 1 . . . . . 5 THR HG22 . 50463 1 32 . 1 . 1 5 5 THR HG23 H 1 1.260 0.001 . 1 . . . . . 5 THR HG23 . 50463 1 33 . 1 . 1 6 6 LEU H H 1 7.806 0.001 . 1 . . . . . 6 LEU H . 50463 1 34 . 1 . 1 6 6 LEU HA H 1 4.105 0.007 . 1 . . . . . 6 LEU HA . 50463 1 35 . 1 . 1 6 6 LEU HB2 H 1 1.640 0.004 . 1 . . . . . 6 LEU HB2 . 50463 1 36 . 1 . 1 6 6 LEU HD11 H 1 0.886 0.014 . 2 . . . . . 6 LEU HD11 . 50463 1 37 . 1 . 1 6 6 LEU HD12 H 1 0.886 0.014 . 2 . . . . . 6 LEU HD12 . 50463 1 38 . 1 . 1 6 6 LEU HD13 H 1 0.886 0.014 . 2 . . . . . 6 LEU HD13 . 50463 1 39 . 1 . 1 6 6 LEU HD21 H 1 0.922 0.021 . 2 . . . . . 6 LEU HD21 . 50463 1 40 . 1 . 1 6 6 LEU HD22 H 1 0.922 0.021 . 2 . . . . . 6 LEU HD22 . 50463 1 41 . 1 . 1 6 6 LEU HD23 H 1 0.922 0.021 . 2 . . . . . 6 LEU HD23 . 50463 1 42 . 1 . 1 7 7 LYS H H 1 7.867 0.005 . 1 . . . . . 7 LYS H . 50463 1 43 . 1 . 1 7 7 LYS HA H 1 3.975 0.003 . 1 . . . . . 7 LYS HA . 50463 1 44 . 1 . 1 7 7 LYS HB2 H 1 1.843 0.003 . 1 . . . . . 7 LYS HB2 . 50463 1 45 . 1 . 1 7 7 LYS HG2 H 1 1.428 0.006 . 1 . . . . . 7 LYS HG2 . 50463 1 46 . 1 . 1 7 7 LYS HD2 H 1 1.531 0.005 . 1 . . . . . 7 LYS HD2 . 50463 1 47 . 1 . 1 8 8 ASN H H 1 7.885 0.003 . 1 . . . . . 8 ASN H . 50463 1 48 . 1 . 1 8 8 ASN HA H 1 4.534 0.006 . 1 . . . . . 8 ASN HA . 50463 1 49 . 1 . 1 8 8 ASN HB2 H 1 2.938 0.003 . 2 . . . . . 8 ASN HB2 . 50463 1 50 . 1 . 1 8 8 ASN HB3 H 1 2.829 0.005 . 2 . . . . . 8 ASN HB3 . 50463 1 51 . 1 . 1 8 8 ASN HD21 H 1 7.413 0.003 . 1 . . . . . 8 ASN HD21 . 50463 1 52 . 1 . 1 8 8 ASN HD22 H 1 6.774 0.002 . 1 . . . . . 8 ASN HD22 . 50463 1 53 . 1 . 1 9 9 LEU H H 1 8.133 0.004 . 1 . . . . . 9 LEU H . 50463 1 54 . 1 . 1 9 9 LEU HA H 1 4.167 0.003 . 1 . . . . . 9 LEU HA . 50463 1 55 . 1 . 1 9 9 LEU HB2 H 1 1.787 0.007 . 2 . . . . . 9 LEU HB2 . 50463 1 56 . 1 . 1 9 9 LEU HB3 H 1 1.753 0.012 . 2 . . . . . 9 LEU HB3 . 50463 1 57 . 1 . 1 9 9 LEU HG H 1 1.721 0.005 . 1 . . . . . 9 LEU HG . 50463 1 58 . 1 . 1 9 9 LEU HD11 H 1 0.900 0.005 . 1 . . . . . 9 LEU HD11 . 50463 1 59 . 1 . 1 9 9 LEU HD12 H 1 0.900 0.005 . 1 . . . . . 9 LEU HD12 . 50463 1 60 . 1 . 1 9 9 LEU HD13 H 1 0.900 0.005 . 1 . . . . . 9 LEU HD13 . 50463 1 61 . 1 . 1 10 10 ALA H H 1 8.517 0.003 . 1 . . . . . 10 ALA H . 50463 1 62 . 1 . 1 10 10 ALA HA H 1 4.034 0.002 . 1 . . . . . 10 ALA HA . 50463 1 63 . 1 . 1 10 10 ALA HB1 H 1 1.465 0.002 . 1 . . . . . 10 ALA HB1 . 50463 1 64 . 1 . 1 10 10 ALA HB2 H 1 1.465 0.002 . 1 . . . . . 10 ALA HB2 . 50463 1 65 . 1 . 1 10 10 ALA HB3 H 1 1.465 0.002 . 1 . . . . . 10 ALA HB3 . 50463 1 66 . 1 . 1 11 11 GLY H H 1 8.020 0.002 . 1 . . . . . 11 GLY H . 50463 1 67 . 1 . 1 11 11 GLY HA2 H 1 3.815 0.003 . 2 . . . . . 11 GLY HA2 . 50463 1 68 . 1 . 1 11 11 GLY HA3 H 1 3.930 0.006 . 2 . . . . . 11 GLY HA3 . 50463 1 69 . 1 . 1 12 12 LYS H H 1 7.810 0.003 . 1 . . . . . 12 LYS H . 50463 1 70 . 1 . 1 12 12 LYS HA H 1 4.189 0.004 . 1 . . . . . 12 LYS HA . 50463 1 71 . 1 . 1 12 12 LYS HB2 H 1 2.140 0.003 . 2 . . . . . 12 LYS HB2 . 50463 1 72 . 1 . 1 12 12 LYS HB3 H 1 1.999 0.001 . 2 . . . . . 12 LYS HB3 . 50463 1 73 . 1 . 1 12 12 LYS HG2 H 1 1.531 0.003 . 1 . . . . . 12 LYS HG2 . 50463 1 74 . 1 . 1 12 12 LYS HD2 H 1 1.708 0.005 . 2 . . . . . 12 LYS HD2 . 50463 1 75 . 1 . 1 12 12 LYS HD3 H 1 1.628 0.004 . 2 . . . . . 12 LYS HD3 . 50463 1 76 . 1 . 1 13 13 VAL H H 1 8.155 0.004 . 1 . . . . . 13 VAL H . 50463 1 77 . 1 . 1 13 13 VAL HA H 1 3.685 0.003 . 1 . . . . . 13 VAL HA . 50463 1 78 . 1 . 1 13 13 VAL HB H 1 2.217 0.004 . 1 . . . . . 13 VAL HB . 50463 1 79 . 1 . 1 13 13 VAL HG11 H 1 1.038 0.002 . 2 . . . . . 13 VAL HG11 . 50463 1 80 . 1 . 1 13 13 VAL HG12 H 1 1.038 0.002 . 2 . . . . . 13 VAL HG12 . 50463 1 81 . 1 . 1 13 13 VAL HG13 H 1 1.038 0.002 . 2 . . . . . 13 VAL HG13 . 50463 1 82 . 1 . 1 13 13 VAL HG21 H 1 0.949 0.004 . 2 . . . . . 13 VAL HG21 . 50463 1 83 . 1 . 1 13 13 VAL HG22 H 1 0.949 0.004 . 2 . . . . . 13 VAL HG22 . 50463 1 84 . 1 . 1 13 13 VAL HG23 H 1 0.949 0.004 . 2 . . . . . 13 VAL HG23 . 50463 1 85 . 1 . 1 14 14 ILE H H 1 8.656 0.003 . 1 . . . . . 14 ILE H . 50463 1 86 . 1 . 1 14 14 ILE HA H 1 3.760 0.003 . 1 . . . . . 14 ILE HA . 50463 1 87 . 1 . 1 14 14 ILE HB H 1 1.907 0.003 . 1 . . . . . 14 ILE HB . 50463 1 88 . 1 . 1 14 14 ILE HG12 H 1 1.209 0.003 . 2 . . . . . 14 ILE HG12 . 50463 1 89 . 1 . 1 14 14 ILE HG13 H 1 1.742 0.002 . 2 . . . . . 14 ILE HG13 . 50463 1 90 . 1 . 1 14 14 ILE HG21 H 1 0.919 0.004 . 1 . . . . . 14 ILE HG21 . 50463 1 91 . 1 . 1 14 14 ILE HG22 H 1 0.919 0.004 . 1 . . . . . 14 ILE HG22 . 50463 1 92 . 1 . 1 14 14 ILE HG23 H 1 0.919 0.004 . 1 . . . . . 14 ILE HG23 . 50463 1 93 . 1 . 1 14 14 ILE HD11 H 1 0.830 0.007 . 1 . . . . . 14 ILE HD11 . 50463 1 94 . 1 . 1 14 14 ILE HD12 H 1 0.830 0.007 . 1 . . . . . 14 ILE HD12 . 50463 1 95 . 1 . 1 14 14 ILE HD13 H 1 0.830 0.007 . 1 . . . . . 14 ILE HD13 . 50463 1 96 . 1 . 1 15 15 GLY H H 1 8.197 0.009 . 1 . . . . . 15 GLY H . 50463 1 97 . 1 . 1 15 15 GLY HA2 H 1 3.784 0.003 . 2 . . . . . 15 GLY HA2 . 50463 1 98 . 1 . 1 15 15 GLY HA3 H 1 3.886 0.004 . 2 . . . . . 15 GLY HA3 . 50463 1 99 . 1 . 1 16 16 ALA H H 1 7.937 0.004 . 1 . . . . . 16 ALA H . 50463 1 100 . 1 . 1 16 16 ALA HA H 1 4.242 0.001 . 1 . . . . . 16 ALA HA . 50463 1 101 . 1 . 1 16 16 ALA HB1 H 1 1.574 0.003 . 1 . . . . . 16 ALA HB1 . 50463 1 102 . 1 . 1 16 16 ALA HB2 H 1 1.574 0.003 . 1 . . . . . 16 ALA HB2 . 50463 1 103 . 1 . 1 16 16 ALA HB3 H 1 1.574 0.003 . 1 . . . . . 16 ALA HB3 . 50463 1 104 . 1 . 1 17 17 LEU H H 1 8.298 0.004 . 1 . . . . . 17 LEU H . 50463 1 105 . 1 . 1 17 17 LEU HA H 1 4.241 0.002 . 1 . . . . . 17 LEU HA . 50463 1 106 . 1 . 1 17 17 LEU HB2 H 1 1.918 0.008 . 1 . . . . . 17 LEU HB2 . 50463 1 107 . 1 . 1 17 17 LEU HG H 1 1.579 0.003 . 1 . . . . . 17 LEU HG . 50463 1 108 . 1 . 1 17 17 LEU HD11 H 1 0.871 0.004 . 1 . . . . . 17 LEU HD11 . 50463 1 109 . 1 . 1 17 17 LEU HD12 H 1 0.871 0.004 . 1 . . . . . 17 LEU HD12 . 50463 1 110 . 1 . 1 17 17 LEU HD13 H 1 0.871 0.004 . 1 . . . . . 17 LEU HD13 . 50463 1 111 . 1 . 1 18 18 THR H H 1 7.841 0.002 . 1 . . . . . 18 THR H . 50463 1 112 . 1 . 1 18 18 THR HA H 1 4.352 0.021 . 1 . . . . . 18 THR HA . 50463 1 113 . 1 . 1 18 18 THR HB H 1 4.337 0.018 . 1 . . . . . 18 THR HB . 50463 1 114 . 1 . 1 18 18 THR HG21 H 1 1.288 0.003 . 1 . . . . . 18 THR HG21 . 50463 1 115 . 1 . 1 18 18 THR HG22 H 1 1.288 0.003 . 1 . . . . . 18 THR HG22 . 50463 1 116 . 1 . 1 18 18 THR HG23 H 1 1.288 0.003 . 1 . . . . . 18 THR HG23 . 50463 1 117 . 1 . 1 19 19 NH2 HN1 H 1 7.124 0.001 . 1 . . . . . 19 NH2 HN1 . 50463 1 stop_ save_