data_36126 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36126 _Entry.Title ; Designed peptide CAY1 from Odorrana andersonii skin secretion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-15 _Entry.Accession_date 2017-10-23 _Entry.Last_release_date 2017-10-23 _Entry.Original_release_date 2017-10-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _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 . 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 I. Pal I. . . . 36126 2 H. Atreya H. S. . . 36126 3 A. Bhunia A. . . . 36126 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 36126 'CYANA 2.1' . 36126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36126 spectral_peak_list 1 36126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 108 36126 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 . . 2018-01-17 . original BMRB . 36126 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5YKQ 'BMRB Entry Tracking System' 36126 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36126 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Designed peptide CAY1 from Odorrana andersonii skin secretion ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _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 I. Pal I. . . . 36126 1 2 H. Atreya H. S. . . 36126 1 3 A. Bhunia A. . . . 36126 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36126 _Assembly.ID 1 _Assembly.Name 'designed CAY1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36126 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CFLPKLFAKITKKNMAHIR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2265.869 _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 1 CYS . 36126 1 2 2 PHE . 36126 1 3 3 LEU . 36126 1 4 4 PRO . 36126 1 5 5 LYS . 36126 1 6 6 LEU . 36126 1 7 7 PHE . 36126 1 8 8 ALA . 36126 1 9 9 LYS . 36126 1 10 10 ILE . 36126 1 11 11 THR . 36126 1 12 12 LYS . 36126 1 13 13 LYS . 36126 1 14 14 ASN . 36126 1 15 15 MET . 36126 1 16 16 ALA . 36126 1 17 17 HIS . 36126 1 18 18 ILE . 36126 1 19 19 ARG . 36126 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CYS 1 1 36126 1 . PHE 2 2 36126 1 . LEU 3 3 36126 1 . PRO 4 4 36126 1 . LYS 5 5 36126 1 . LEU 6 6 36126 1 . PHE 7 7 36126 1 . ALA 8 8 36126 1 . LYS 9 9 36126 1 . ILE 10 10 36126 1 . THR 11 11 36126 1 . LYS 12 12 36126 1 . LYS 13 13 36126 1 . ASN 14 14 36126 1 . MET 15 15 36126 1 . ALA 16 16 36126 1 . HIS 17 17 36126 1 . ILE 18 18 36126 1 . ARG 19 19 36126 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 36126 _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 . 369514 organism . 'Odorrana andersonii' 'golden crossband frog' . . Eukaryota Metazoa Odorrana andersonii . . . . . . . . . . . . . 36126 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 36126 _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' . . . . . . . . . . . . . . . . 36126 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36126 _Sample.ID 1 _Sample.Type 'lyophilized powder' _Sample.Sub_type . _Sample.Details '2 mM Peptide, 90% H2O/10% D2O' _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 Peptide 'natural abundance' 1 $assembly 1 $entity_1 . protein 2 . . mM . . . . 36126 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36126 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36126 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 36126 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 36126 1 pH 7 . pH 36126 1 pressure 1 . atm 36126 1 temperature 298 . K 36126 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36126 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 36126 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36126 2 'peak picking' 36126 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36126 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36126 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36126 1 'structure calculation' 36126 1 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 36126 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 36126 _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 NMR_spectrometer_1 Bruker Avance . 800 . . . 36126 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 36126 _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 . . . . . . . . . . . . . . . . 36126 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36126 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 36126 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0 internal direct 1 . . . . . 36126 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 36126 _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 $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' 1 $sample_1 isotropic 36126 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36126 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.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 2 2 PHE H H 1 8.412 0.000 . . . . . . A 2 PHE H . 36126 1 2 . 1 1 2 2 PHE HA H 1 4.391 0.000 . . . . . . A 2 PHE HA . 36126 1 3 . 1 1 2 2 PHE HB2 H 1 3.025 0.000 . . . . . . A 2 PHE HB2 . 36126 1 4 . 1 1 3 3 LEU H H 1 8.208 0.000 . . . . . . A 3 LEU H . 36126 1 5 . 1 1 3 3 LEU HA H 1 4.028 0.000 . . . . . . A 3 LEU HA . 36126 1 6 . 1 1 3 3 LEU HB2 H 1 1.315 0.000 . . . . . . A 3 LEU HB2 . 36126 1 7 . 1 1 3 3 LEU HB3 H 1 2.930 0.000 . . . . . . A 3 LEU HB3 . 36126 1 8 . 1 1 3 3 LEU HD11 H 1 0.691 0.000 . . . . . . A 3 LEU HD11 . 36126 1 9 . 1 1 3 3 LEU HD12 H 1 0.691 0.000 . . . . . . A 3 LEU HD12 . 36126 1 10 . 1 1 3 3 LEU HD13 H 1 0.691 0.000 . . . . . . A 3 LEU HD13 . 36126 1 11 . 1 1 3 3 LEU HD21 H 1 0.616 0.000 . . . . . . A 3 LEU HD21 . 36126 1 12 . 1 1 3 3 LEU HD22 H 1 0.616 0.000 . . . . . . A 3 LEU HD22 . 36126 1 13 . 1 1 3 3 LEU HD23 H 1 0.616 0.000 . . . . . . A 3 LEU HD23 . 36126 1 14 . 1 1 5 5 LYS H H 1 8.249 0.000 . . . . . . A 5 LYS H . 36126 1 15 . 1 1 5 5 LYS HA H 1 3.980 0.000 . . . . . . A 5 LYS HA . 36126 1 16 . 1 1 5 5 LYS HB2 H 1 1.509 0.000 . . . . . . A 5 LYS HB2 . 36126 1 17 . 1 1 5 5 LYS HG2 H 1 1.214 0.000 . . . . . . A 5 LYS HG2 . 36126 1 18 . 1 1 5 5 LYS HG3 H 1 1.123 0.000 . . . . . . A 5 LYS HG3 . 36126 1 19 . 1 1 5 5 LYS HE2 H 1 2.757 0.000 . . . . . . A 5 LYS HE2 . 36126 1 20 . 1 1 6 6 LEU H H 1 8.053 0.000 . . . . . . A 6 LEU H . 36126 1 21 . 1 1 6 6 LEU HA H 1 4.083 0.000 . . . . . . A 6 LEU HA . 36126 1 22 . 1 1 6 6 LEU HB2 H 1 1.341 0.000 . . . . . . A 6 LEU HB2 . 36126 1 23 . 1 1 6 6 LEU HB3 H 1 1.242 0.000 . . . . . . A 6 LEU HB3 . 36126 1 24 . 1 1 6 6 LEU HD11 H 1 0.690 0.000 . . . . . . A 6 LEU HD11 . 36126 1 25 . 1 1 6 6 LEU HD12 H 1 0.690 0.000 . . . . . . A 6 LEU HD12 . 36126 1 26 . 1 1 6 6 LEU HD13 H 1 0.690 0.000 . . . . . . A 6 LEU HD13 . 36126 1 27 . 1 1 6 6 LEU HD21 H 1 0.622 0.000 . . . . . . A 6 LEU HD21 . 36126 1 28 . 1 1 6 6 LEU HD22 H 1 0.622 0.000 . . . . . . A 6 LEU HD22 . 36126 1 29 . 1 1 6 6 LEU HD23 H 1 0.622 0.000 . . . . . . A 6 LEU HD23 . 36126 1 30 . 1 1 7 7 PHE H H 1 8.145 0.000 . . . . . . A 7 PHE H . 36126 1 31 . 1 1 7 7 PHE HA H 1 4.364 0.000 . . . . . . A 7 PHE HA . 36126 1 32 . 1 1 7 7 PHE HB2 H 1 2.932 0.000 . . . . . . A 7 PHE HB2 . 36126 1 33 . 1 1 7 7 PHE HB3 H 1 2.788 0.000 . . . . . . A 7 PHE HB3 . 36126 1 34 . 1 1 8 8 ALA H H 1 8.023 0.000 . . . . . . A 8 ALA H . 36126 1 35 . 1 1 8 8 ALA HA H 1 4.067 0.000 . . . . . . A 8 ALA HA . 36126 1 36 . 1 1 8 8 ALA HB1 H 1 1.135 0.000 . . . . . . A 8 ALA HB1 . 36126 1 37 . 1 1 8 8 ALA HB2 H 1 1.135 0.000 . . . . . . A 8 ALA HB2 . 36126 1 38 . 1 1 8 8 ALA HB3 H 1 1.135 0.000 . . . . . . A 8 ALA HB3 . 36126 1 39 . 1 1 9 9 LYS H H 1 8.162 0.000 . . . . . . A 9 LYS H . 36126 1 40 . 1 1 9 9 LYS HA H 1 4.060 0.000 . . . . . . A 9 LYS HA . 36126 1 41 . 1 1 9 9 LYS HB2 H 1 1.584 0.000 . . . . . . A 9 LYS HB2 . 36126 1 42 . 1 1 9 9 LYS HB3 H 1 1.493 0.000 . . . . . . A 9 LYS HB3 . 36126 1 43 . 1 1 9 9 LYS HG2 H 1 1.264 0.000 . . . . . . A 9 LYS HG2 . 36126 1 44 . 1 1 9 9 LYS HG3 H 1 1.196 0.000 . . . . . . A 9 LYS HG3 . 36126 1 45 . 1 1 10 10 ILE H H 1 8.245 0.039 . . . . . . A 10 ILE H . 36126 1 46 . 1 1 10 10 ILE HA H 1 4.153 0.000 . . . . . . A 10 ILE HA . 36126 1 47 . 1 1 10 10 ILE HB H 1 2.818 1.155 . . . . . . A 10 ILE HB . 36126 1 48 . 1 1 10 10 ILE HG21 H 1 0.843 0.148 . . . . . . A 10 ILE HG21 . 36126 1 49 . 1 1 10 10 ILE HG22 H 1 0.843 0.148 . . . . . . A 10 ILE HG22 . 36126 1 50 . 1 1 10 10 ILE HG23 H 1 0.843 0.148 . . . . . . A 10 ILE HG23 . 36126 1 51 . 1 1 10 10 ILE HD11 H 1 0.617 0.000 . . . . . . A 10 ILE HD11 . 36126 1 52 . 1 1 10 10 ILE HD12 H 1 0.617 0.000 . . . . . . A 10 ILE HD12 . 36126 1 53 . 1 1 10 10 ILE HD13 H 1 0.617 0.000 . . . . . . A 10 ILE HD13 . 36126 1 54 . 1 1 11 11 THR H H 1 8.199 0.000 . . . . . . A 11 THR H . 36126 1 55 . 1 1 11 11 THR HA H 1 4.395 0.000 . . . . . . A 11 THR HA . 36126 1 56 . 1 1 11 11 THR HG21 H 1 1.314 0.000 . . . . . . A 11 THR HG21 . 36126 1 57 . 1 1 11 11 THR HG22 H 1 1.314 0.000 . . . . . . A 11 THR HG22 . 36126 1 58 . 1 1 11 11 THR HG23 H 1 1.314 0.000 . . . . . . A 11 THR HG23 . 36126 1 59 . 1 1 12 12 LYS H H 1 8.320 0.000 . . . . . . A 12 LYS H . 36126 1 60 . 1 1 12 12 LYS HA H 1 4.090 0.000 . . . . . . A 12 LYS HA . 36126 1 61 . 1 1 12 12 LYS HB2 H 1 1.600 0.000 . . . . . . A 12 LYS HB2 . 36126 1 62 . 1 1 12 12 LYS HB3 H 1 1.485 0.000 . . . . . . A 12 LYS HB3 . 36126 1 63 . 1 1 12 12 LYS HG2 H 1 1.249 0.000 . . . . . . A 12 LYS HG2 . 36126 1 64 . 1 1 12 12 LYS HG3 H 1 1.188 0.000 . . . . . . A 12 LYS HG3 . 36126 1 65 . 1 1 12 12 LYS HE2 H 1 2.780 0.000 . . . . . . A 12 LYS HE2 . 36126 1 66 . 1 1 13 13 LYS H H 1 8.304 0.001 . . . . . . A 13 LYS H . 36126 1 67 . 1 1 13 13 LYS HA H 1 4.054 0.000 . . . . . . A 13 LYS HA . 36126 1 68 . 1 1 13 13 LYS HB2 H 1 1.557 0.000 . . . . . . A 13 LYS HB2 . 36126 1 69 . 1 1 13 13 LYS HB3 H 1 1.481 0.000 . . . . . . A 13 LYS HB3 . 36126 1 70 . 1 1 13 13 LYS HG2 H 1 1.233 0.000 . . . . . . A 13 LYS HG2 . 36126 1 71 . 1 1 13 13 LYS HG3 H 1 1.194 0.000 . . . . . . A 13 LYS HG3 . 36126 1 72 . 1 1 13 13 LYS HE2 H 1 2.788 0.000 . . . . . . A 13 LYS HE2 . 36126 1 73 . 1 1 14 14 ASN H H 1 8.412 0.000 . . . . . . A 14 ASN H . 36126 1 74 . 1 1 14 14 ASN HA H 1 4.456 0.000 . . . . . . A 14 ASN HA . 36126 1 75 . 1 1 14 14 ASN HB2 H 1 2.643 0.000 . . . . . . A 14 ASN HB2 . 36126 1 76 . 1 1 14 14 ASN HB3 H 1 2.574 0.000 . . . . . . A 14 ASN HB3 . 36126 1 77 . 1 1 15 15 MET H H 1 8.261 0.000 . . . . . . A 15 MET H . 36126 1 78 . 1 1 15 15 MET HA H 1 4.269 0.000 . . . . . . A 15 MET HA . 36126 1 79 . 1 1 15 15 MET HB2 H 1 1.912 0.000 . . . . . . A 15 MET HB2 . 36126 1 80 . 1 1 15 15 MET HB3 H 1 1.760 0.000 . . . . . . A 15 MET HB3 . 36126 1 81 . 1 1 15 15 MET HG2 H 1 2.407 0.000 . . . . . . A 15 MET HG2 . 36126 1 82 . 1 1 15 15 MET HG3 H 1 2.285 0.000 . . . . . . A 15 MET HG3 . 36126 1 83 . 1 1 16 16 ALA H H 1 8.114 0.000 . . . . . . A 16 ALA H . 36126 1 84 . 1 1 16 16 ALA HA H 1 4.033 0.000 . . . . . . A 16 ALA HA . 36126 1 85 . 1 1 16 16 ALA HB1 H 1 1.138 0.000 . . . . . . A 16 ALA HB1 . 36126 1 86 . 1 1 16 16 ALA HB2 H 1 1.138 0.000 . . . . . . A 16 ALA HB2 . 36126 1 87 . 1 1 16 16 ALA HB3 H 1 1.138 0.000 . . . . . . A 16 ALA HB3 . 36126 1 88 . 1 1 17 17 HIS H H 1 8.336 0.000 . . . . . . A 17 HIS H . 36126 1 89 . 1 1 17 17 HIS HA H 1 4.494 0.000 . . . . . . A 17 HIS HA . 36126 1 90 . 1 1 17 17 HIS HB2 H 1 3.031 0.000 . . . . . . A 17 HIS HB2 . 36126 1 91 . 1 1 17 17 HIS HB3 H 1 2.940 0.000 . . . . . . A 17 HIS HB3 . 36126 1 92 . 1 1 18 18 ILE H H 1 8.118 0.000 . . . . . . A 18 ILE H . 36126 1 93 . 1 1 18 18 ILE HA H 1 3.951 0.000 . . . . . . A 18 ILE HA . 36126 1 94 . 1 1 18 18 ILE HB H 1 1.660 0.000 . . . . . . A 18 ILE HB . 36126 1 95 . 1 1 18 18 ILE HG12 H 1 1.253 0.000 . . . . . . A 18 ILE HG12 . 36126 1 96 . 1 1 18 18 ILE HG13 H 1 0.969 0.000 . . . . . . A 18 ILE HG13 . 36126 1 97 . 1 1 18 18 ILE HG21 H 1 0.714 0.000 . . . . . . A 18 ILE HG21 . 36126 1 98 . 1 1 18 18 ILE HG22 H 1 0.714 0.000 . . . . . . A 18 ILE HG22 . 36126 1 99 . 1 1 18 18 ILE HG23 H 1 0.714 0.000 . . . . . . A 18 ILE HG23 . 36126 1 100 . 1 1 18 18 ILE HD11 H 1 0.636 0.000 . . . . . . A 18 ILE HD11 . 36126 1 101 . 1 1 18 18 ILE HD12 H 1 0.636 0.000 . . . . . . A 18 ILE HD12 . 36126 1 102 . 1 1 18 18 ILE HD13 H 1 0.636 0.000 . . . . . . A 18 ILE HD13 . 36126 1 103 . 1 1 19 19 ARG H H 1 7.925 0.000 . . . . . . A 19 ARG H . 36126 1 104 . 1 1 19 19 ARG HA H 1 3.957 0.000 . . . . . . A 19 ARG HA . 36126 1 105 . 1 1 19 19 ARG HB2 H 1 1.630 0.000 . . . . . . A 19 ARG HB2 . 36126 1 106 . 1 1 19 19 ARG HB3 H 1 1.516 0.000 . . . . . . A 19 ARG HB3 . 36126 1 107 . 1 1 19 19 ARG HG2 H 1 1.386 0.000 . . . . . . A 19 ARG HG2 . 36126 1 108 . 1 1 19 19 ARG HD2 H 1 2.986 0.000 . . . . . . A 19 ARG HD2 . 36126 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 36126 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H 2 3.957 7.925 1 U 0.000e+000 0.00e+000 - 0 344 342 0 3 2.986 7.925 1 U 0.000e+000 0.00e+000 - 0 354 342 0 4 1.630 7.925 1 U 0.000e+000 0.00e+000 - 0 346 342 0 5 1.516 7.925 1 U 0.000e+000 0.00e+000 - 0 347 342 0 6 1.386 7.925 1 U 0.000e+000 0.00e+000 - 0 350 342 0 7 4.364 8.145 1 U 0.000e+000 0.00e+000 - 0 122 120 0 9 2.932 8.145 1 U 0.000e+000 0.00e+000 - 0 124 120 0 10 2.788 8.145 1 U 0.000e+000 0.00e+000 - 0 125 120 0 11 4.067 8.023 1 U 0.000e+000 0.00e+000 - 0 145 143 0 12 1.135 8.023 1 U 0.000e+000 0.00e+000 - 0 146 143 0 13 1.138 8.114 1 U 0.000e+000 0.00e+000 - 0 297 294 0 14 4.033 8.114 1 U 0.000e+000 0.00e+000 - 0 296 294 0 15 4.269 8.261 1 U 0.000e+000 0.00e+000 - 0 278 276 0 16 2.407 8.261 1 U 0.000e+000 0.00e+000 - 0 284 276 0 17 2.285 8.261 1 U 0.000e+000 0.00e+000 - 0 285 276 0 18 1.912 8.261 1 U 0.000e+000 0.00e+000 - 0 280 276 0 19 1.760 8.261 1 U 0.000e+000 0.00e+000 - 0 281 276 0 20 4.494 8.336 1 U 0.000e+000 0.00e+000 - 0 306 304 0 21 3.031 8.336 1 U 0.000e+000 0.00e+000 - 0 308 304 0 22 2.940 8.336 1 U 0.000e+000 0.00e+000 - 0 309 304 0 23 4.456 8.412 1 U 0.000e+000 0.00e+000 - 0 264 262 0 24 2.643 8.412 1 U 0.000e+000 0.00e+000 - 0 266 262 0 25 2.574 8.412 1 U 0.000e+000 0.00e+000 - 0 267 262 0 26 1.314 8.199 1 U 0.000e+000 0.00e+000 - 0 367 199 0 27 4.395 8.199 1 U 0.000e+000 0.00e+000 - 0 201 199 0 28 0.690 8.053 1 U 0.000e+000 0.00e+000 - 0 368 98 0 29 1.242 8.053 1 U 0.000e+000 0.00e+000 - 0 103 98 0 30 1.341 8.053 1 U 0.000e+000 0.00e+000 - 0 102 98 0 31 4.083 8.053 1 U 0.000e+000 0.00e+000 - 0 100 98 0 32 4.090 8.320 1 U 0.000e+000 0.00e+000 - 0 214 212 0 33 2.780 8.320 1 U 0.000e+000 0.00e+000 - 0 228 212 0 34 1.600 8.320 1 U 0.000e+000 0.00e+000 - 0 216 212 0 35 1.485 8.320 1 U 0.000e+000 0.00e+000 - 0 217 212 0 36 1.249 8.320 1 U 0.000e+000 0.00e+000 - 0 220 212 0 37 1.188 8.320 1 U 0.000e+000 0.00e+000 - 0 221 212 0 38 4.054 8.303 1 U 0.000e+000 0.00e+000 - 0 239 237 0 40 2.902 8.303 1 U 0.000e+000 0.00e+000 - 0 0 237 0 41 1.557 8.305 1 U 0.000e+000 0.00e+000 - 0 241 237 0 42 1.481 8.305 1 U 0.000e+000 0.00e+000 - 0 242 237 0 43 1.233 8.305 1 U 0.000e+000 0.00e+000 - 0 245 237 0 44 1.194 8.305 1 U 0.000e+000 0.00e+000 - 0 246 237 0 45 4.060 8.162 1 U 0.000e+000 0.00e+000 - 0 155 153 0 46 1.584 8.162 1 U 0.000e+000 0.00e+000 - 0 157 153 0 47 1.493 8.162 1 U 0.000e+000 0.00e+000 - 0 158 153 0 48 1.264 8.162 1 U 0.000e+000 0.00e+000 - 0 161 153 0 49 1.196 8.162 1 U 0.000e+000 0.00e+000 - 0 162 153 0 50 2.788 8.303 1 U 0.000e+000 0.00e+000 - 0 253 237 0 51 3.980 8.249 1 U 0.000e+000 0.00e+000 - 0 75 73 0 52 2.757 8.249 1 U 0.000e+000 0.00e+000 - 0 89 73 0 53 1.509 8.249 1 U 0.000e+000 0.00e+000 - 0 77 73 0 54 1.214 8.249 1 U 0.000e+000 0.00e+000 - 0 81 73 0 55 1.123 8.249 1 U 0.000e+000 0.00e+000 - 0 82 73 0 56 3.951 8.118 1 U 0.000e+000 0.00e+000 - 0 323 321 0 57 1.660 8.118 1 U 0.000e+000 0.00e+000 - 0 325 321 0 58 1.253 8.118 1 U 0.000e+000 0.00e+000 - 0 332 321 0 59 0.969 8.118 1 U 0.000e+000 0.00e+000 - 0 333 321 0 60 0.714 8.118 1 U 0.000e+000 0.00e+000 - 0 369 321 0 61 0.636 8.118 1 U 0.000e+000 0.00e+000 - 0 370 321 0 62 0.617 8.206 1 U 0.000e+000 0.00e+000 - 0 371 178 0 64 0.695 8.206 1 U 0.000e+000 0.00e+000 - 0 372 178 0 66 1.662 8.206 1 U 0.000e+000 0.00e+000 - 0 182 178 0 67 4.153 8.285 1 U 0.000e+000 0.00e+000 - 0 180 178 0 68 3.973 8.285 1 U 0.000e+000 0.00e+000 - 0 182 178 0 69 0.991 8.285 1 U 0.000e+000 0.00e+000 - 0 372 178 0 70 4.028 8.208 1 U 0.000e+000 0.00e+000 - 0 37 35 0 72 1.315 8.208 1 U 0.000e+000 0.00e+000 - 0 39 35 0 74 0.691 8.208 1 U 0.000e+000 0.00e+000 - 0 373 35 0 75 0.616 8.208 1 U 0.000e+000 0.00e+000 - 0 374 35 0 76 0.622 8.053 1 U 0.000e+000 0.00e+000 - 0 375 98 0 77 4.391 8.412 1 U 0.000e+000 0.00e+000 - 0 14 12 0 78 3.025 8.412 1 U 0.000e+000 0.00e+000 - 0 16 12 0 79 2.930 8.412 1 U 0.000e+000 0.00e+000 - 0 40 12 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 10 ppm . . . 4.7 . . 36126 1 stop_ save_