data_52894 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52894 _Entry.Title ; Mo1033 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-07 _Entry.Accession_date 2025-02-07 _Entry.Last_release_date 2025-02-07 _Entry.Original_release_date 2025-02-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 . _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 Pooja Dhurjad . . . 0009-0002-4026-1347 52894 2 Rajesh Sonti . . . 0000-0001-7631-5605 52894 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52894 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 52894 '1H chemical shifts' 66 52894 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 . . 2025-11-18 . original BMRB . 52894 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52894 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40726970 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and activity of conopressins: insights into in silico oxytocin/V2 receptor interactions, anti-inflammatory potential, and behavioural studies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Med. Chem.' _Citation.Journal_name_full 'RSC medicinal chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2632-8682 _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 2025 _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 Pooja Dhurjad P. . . . 52894 1 2 'Mohd Rabi' Bazaz M. R. . . 52894 1 3 Satyam Pati S. . . . 52894 1 4 Manoj Dandekar M. P. . . 52894 1 5 Chandraiah Godugu C. . . . 52894 1 6 Rajesh Sonti R. . . . 52894 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52894 _Assembly.ID 1 _Assembly.Name Mo1033 _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 Mo1033 1 $entity_1 . . yes native no no . . . 52894 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 1 1 SG . 1 . 1 CYS 6 6 SG . . . . . . . . . . . . 52894 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52894 _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 ; CFIRNCPKG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _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 . _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 . CYS . 52894 1 2 . PHE . 52894 1 3 . ILE . 52894 1 4 . ARG . 52894 1 5 . ASN . 52894 1 6 . CYS . 52894 1 7 . PRO . 52894 1 8 . LYS . 52894 1 9 . GLY . 52894 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 52894 1 . PHE 2 2 52894 1 . ILE 3 3 52894 1 . ARG 4 4 52894 1 . ASN 5 5 52894 1 . CYS 6 6 52894 1 . PRO 7 7 52894 1 . LYS 8 8 52894 1 . GLY 9 9 52894 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 52894 _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 . 351660 organism . 'Conus monile' 'Conus monile' . . Eukaryota Metazoa Conus monile . . . . . . . . . . . . . 52894 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 52894 _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' . . . . . . . . . . . . . . . . 52894 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52894 _Sample.ID 1 _Sample.Name Mo1033 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 Mo1033 'natural abundance' . . 1 $entity_1 . . 1.75 1.5 2 mM . . . . 52894 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 52894 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'low temperature' _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 temperature 278 . K 52894 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52894 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52894 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52894 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52894 2 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 52894 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 500 spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 52894 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52894 1 2 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52894 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52894 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 52894 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Mo1033 _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 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52894 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 52894 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Mo1033 _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 3 '2D 1H-1H TOCSY' . . . 52894 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 . . 52894 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 CYS HA H 1 4.220 0.002 . 1 . . . . . 1 CYS HA . 52894 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.501 0.010 . 2 . . . . . 1 CYS HB2 . 52894 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.281 0.007 . 2 . . . . . 1 CYS HB3 . 52894 1 4 . 1 . 1 2 2 PHE H H 1 9.145 0.003 . 1 . . . . . 2 PHE H . 52894 1 5 . 1 . 1 2 2 PHE HA H 1 4.822 0.004 . 1 . . . . . 2 PHE HA . 52894 1 6 . 1 . 1 2 2 PHE HB2 H 1 3.271 0.004 . 2 . . . . . 2 PHE HB2 . 52894 1 7 . 1 . 1 2 2 PHE HB3 H 1 3.075 0.003 . 2 . . . . . 2 PHE HB3 . 52894 1 8 . 1 . 1 2 2 PHE HD1 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD1 . 52894 1 9 . 1 . 1 2 2 PHE HD2 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD2 . 52894 1 10 . 1 . 1 2 2 PHE HE1 H 1 7.389 0.004 . 1 . . . . . 2 PHE HE1 . 52894 1 11 . 1 . 1 2 2 PHE HE2 H 1 7.389 0.004 . 1 . . . . . 2 PHE HE2 . 52894 1 12 . 1 . 1 3 3 ILE H H 1 8.010 0.004 . 1 . . . . . 3 ILE H . 52894 1 13 . 1 . 1 3 3 ILE HA H 1 4.146 0.002 . 1 . . . . . 3 ILE HA . 52894 1 14 . 1 . 1 3 3 ILE HB H 1 1.948 0.003 . 1 . . . . . 3 ILE HB . 52894 1 15 . 1 . 1 3 3 ILE HG12 H 1 1.323 0.007 . 1 . . . . . 3 ILE HG12 . 52894 1 16 . 1 . 1 3 3 ILE HG13 H 1 1.323 0.007 . 1 . . . . . 3 ILE HG13 . 52894 1 17 . 1 . 1 3 3 ILE HG21 H 1 1.086 0.005 . 1 . . . . . 3 ILE HG21 . 52894 1 18 . 1 . 1 3 3 ILE HG22 H 1 1.086 0.005 . 1 . . . . . 3 ILE HG22 . 52894 1 19 . 1 . 1 3 3 ILE HG23 H 1 1.086 0.005 . 1 . . . . . 3 ILE HG23 . 52894 1 20 . 1 . 1 3 3 ILE HD11 H 1 0.900 0.004 . 1 . . . . . 3 ILE HD11 . 52894 1 21 . 1 . 1 3 3 ILE HD12 H 1 0.900 0.004 . 1 . . . . . 3 ILE HD12 . 52894 1 22 . 1 . 1 3 3 ILE HD13 H 1 0.900 0.004 . 1 . . . . . 3 ILE HD13 . 52894 1 23 . 1 . 1 4 4 ARG H H 1 8.198 0.003 . 1 . . . . . 4 ARG H . 52894 1 24 . 1 . 1 4 4 ARG HA H 1 4.088 0.002 . 1 . . . . . 4 ARG HA . 52894 1 25 . 1 . 1 4 4 ARG HB2 H 1 1.828 0.002 . 1 . . . . . 4 ARG HB2 . 52894 1 26 . 1 . 1 4 4 ARG HB3 H 1 1.828 0.002 . 1 . . . . . 4 ARG HB3 . 52894 1 27 . 1 . 1 4 4 ARG HG2 H 1 1.634 0.005 . 1 . . . . . 4 ARG HG2 . 52894 1 28 . 1 . 1 4 4 ARG HG3 H 1 1.634 0.005 . 1 . . . . . 4 ARG HG3 . 52894 1 29 . 1 . 1 4 4 ARG HD2 H 1 3.219 0.002 . 1 . . . . . 4 ARG HD2 . 52894 1 30 . 1 . 1 4 4 ARG HD3 H 1 3.219 0.002 . 1 . . . . . 4 ARG HD3 . 52894 1 31 . 1 . 1 4 4 ARG HE H 1 7.301 0.003 . 1 . . . . . 4 ARG HE . 52894 1 32 . 1 . 1 4 4 ARG HH11 H 1 6.948 0.000 . 1 . . . . . 4 ARG HH11 . 52894 1 33 . 1 . 1 4 4 ARG HH22 H 1 6.948 0.000 . 1 . . . . . 4 ARG HH22 . 52894 1 34 . 1 . 1 4 4 ARG CB C 13 26.637 0.000 . 1 . . . . . 4 ARG CB . 52894 1 35 . 1 . 1 5 5 ASN H H 1 8.470 0.002 . 1 . . . . . 5 ASN H . 52894 1 36 . 1 . 1 5 5 ASN HA H 1 4.727 0.001 . 1 . . . . . 5 ASN HA . 52894 1 37 . 1 . 1 5 5 ASN HB2 H 1 2.867 0.001 . 1 . . . . . 5 ASN HB2 . 52894 1 38 . 1 . 1 5 5 ASN HB3 H 1 2.867 0.001 . 1 . . . . . 5 ASN HB3 . 52894 1 39 . 1 . 1 5 5 ASN HD21 H 1 7.750 0.003 . 1 . . . . . 5 ASN HD21 . 52894 1 40 . 1 . 1 5 5 ASN HD22 H 1 7.011 0.002 . 1 . . . . . 5 ASN HD22 . 52894 1 41 . 1 . 1 6 6 CYS H H 1 8.341 0.002 . 1 . . . . . 6 CYS H . 52894 1 42 . 1 . 1 6 6 CYS HA H 1 4.830 0.002 . 1 . . . . . 6 CYS HA . 52894 1 43 . 1 . 1 6 6 CYS HB2 H 1 2.974 0.005 . 2 . . . . . 6 CYS HB2 . 52894 1 44 . 1 . 1 6 6 CYS HB3 H 1 3.251 0.008 . 2 . . . . . 6 CYS HB3 . 52894 1 45 . 1 . 1 7 7 PRO HA H 1 4.451 0.001 . 1 . . . . . 7 PRO HA . 52894 1 46 . 1 . 1 7 7 PRO HB2 H 1 2.306 0.006 . 2 . . . . . 7 PRO HB2 . 52894 1 47 . 1 . 1 7 7 PRO HB3 H 1 1.938 0.008 . 2 . . . . . 7 PRO HB3 . 52894 1 48 . 1 . 1 7 7 PRO HG2 H 1 2.041 0.007 . 2 . . . . . 7 PRO HG2 . 52894 1 49 . 1 . 1 7 7 PRO HG3 H 1 2.046 0.005 . 2 . . . . . 7 PRO HG3 . 52894 1 50 . 1 . 1 7 7 PRO HD2 H 1 3.783 0.005 . 2 . . . . . 7 PRO HD2 . 52894 1 51 . 1 . 1 7 7 PRO HD3 H 1 3.720 0.004 . 2 . . . . . 7 PRO HD3 . 52894 1 52 . 1 . 1 7 7 PRO CA C 13 59.774 0.000 . 1 . . . . . 7 PRO CA . 52894 1 53 . 1 . 1 7 7 PRO CB C 13 28.589 0.056 . 1 . . . . . 7 PRO CB . 52894 1 54 . 1 . 1 7 7 PRO CG C 13 23.969 0.000 . 1 . . . . . 7 PRO CG . 52894 1 55 . 1 . 1 7 7 PRO CD C 13 47.171 0.002 . 1 . . . . . 7 PRO CD . 52894 1 56 . 1 . 1 8 8 LYS H H 1 8.766 0.002 . 1 . . . . . 8 LYS H . 52894 1 57 . 1 . 1 8 8 LYS HA H 1 4.264 0.002 . 1 . . . . . 8 LYS HA . 52894 1 58 . 1 . 1 8 8 LYS HB2 H 1 1.832 0.014 . 1 . . . . . 8 LYS HB2 . 52894 1 59 . 1 . 1 8 8 LYS HB3 H 1 1.832 0.014 . 1 . . . . . 8 LYS HB3 . 52894 1 60 . 1 . 1 8 8 LYS HG2 H 1 1.479 0.005 . 1 . . . . . 8 LYS HG2 . 52894 1 61 . 1 . 1 8 8 LYS HG3 H 1 1.479 0.005 . 1 . . . . . 8 LYS HG3 . 52894 1 62 . 1 . 1 8 8 LYS HD2 H 1 1.695 0.003 . 1 . . . . . 8 LYS HD2 . 52894 1 63 . 1 . 1 8 8 LYS HD3 H 1 1.695 0.003 . 1 . . . . . 8 LYS HD3 . 52894 1 64 . 1 . 1 8 8 LYS HE2 H 1 3.009 0.002 . 1 . . . . . 8 LYS HE2 . 52894 1 65 . 1 . 1 8 8 LYS HE3 H 1 3.009 0.002 . 1 . . . . . 8 LYS HE3 . 52894 1 66 . 1 . 1 8 8 LYS HZ1 H 1 7.603 0.005 . 1 . . . . . 8 LYS HZ1 . 52894 1 67 . 1 . 1 8 8 LYS HZ2 H 1 7.603 0.005 . 1 . . . . . 8 LYS HZ2 . 52894 1 68 . 1 . 1 8 8 LYS HZ3 H 1 7.603 0.005 . 1 . . . . . 8 LYS HZ3 . 52894 1 69 . 1 . 1 8 8 LYS CB C 13 29.302 0.000 . 1 . . . . . 8 LYS CB . 52894 1 70 . 1 . 1 9 9 GLY H H 1 8.593 0.004 . 1 . . . . . 9 GLY H . 52894 1 71 . 1 . 1 9 9 GLY HA2 H 1 3.920 0.002 . 1 . . . . . 9 GLY HA2 . 52894 1 72 . 1 . 1 9 9 GLY HA3 H 1 3.920 0.002 . 1 . . . . . 9 GLY HA3 . 52894 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 52894 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Dihedral angle' _Other_data_type_list.Definition 'Dihedral angle' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'Dihedral angle' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data '5 ASN PHI -150.0 -90.0' 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 2 '2D 1H-1H ROESY' . . . 52894 1 3 '2D 1H-1H TOCSY' . . . 52894 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 52894 1 stop_ save_ save_other_data_types_2 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_2 _Other_data_type_list.Entry_ID 52894 _Other_data_type_list.ID 2 _Other_data_type_list.Name restraints _Other_data_type_list.Definition restraints _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details restraints _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; 1 CYSS SG 6 CYSS SG 2.10 1 CYSS SG 6 CYSS CB 3.10 1 CYSS CB 6 CYSS SG 3.10 1 CYSS CB 6 CYSS CB 4.00 2 PHE H 1 CYSS HA 2.50 2 PHE HA 2 PHE H 5.00 2 PHE QB 2 PHE H 5.00 2 PHE QB 2 PHE QD 3.50 2 PHE HA 2 PHE QD 2.50 2 PHE HA 2 PHE QE 5.00 2 PHE H 2 PHE QD 5.00 3 ILE H 2 PHE HA 5.00 3 ILE H 2 PHE QB 5.00 3 ILE QD1 2 PHE QD 5.00 3 ILE QD1 2 PHE QE 5.00 3 ILE H 2 PHE H 5.00 3 ILE H 3 ILE HA 5.00 3 ILE H 3 ILE HB 5.00 3 ILE H 3 ILE QG2 5.00 3 ILE HA 3 ILE QG1 5.00 3 ILE HA 3 ILE QD1 5.00 3 ILE HB 3 ILE QG1 5.00 3 ILE HB 3 ILE QD1 3.50 3 ILE HA 4 ARG H 3.50 3 ILE HB 4 ARG H 5.00 3 ILE QG1 4 ARG H 5.00 3 ILE QD1 4 ARG H 5.00 3 ILE QG1 5 ASN H 5.00 3 ILE QD1 5 ASN H 5.00 4 ARG H 4 ARG HA 3.50 4 ARG H 4 ARG QB 3.50 4 ARG H 4 ARG QG 5.00 4 ARG HA 4 ARG QG 3.50 4 ARG HA 4 ARG QD 5.00 4 ARG QD 4 ARG HE 2.50 4 ARG QB 4 ARG HE 5.00 4 ARG QG 4 ARG HE 5.00 4 ARG HA 5 ASN H 2.50 4 ARG QB 5 ASN H 5.00 4 ARG QG 5 ASN H 5.00 4 ARG H 5 ASN H 5.00 4 ARG HA 6 CYSS H 5.00 5 ASN H 5 ASN HA 3.50 5 ASN H 5 ASN QB 3.50 5 ASN HA 5 ASN QB 2.50 5 ASN HA 5 ASN HD21 5.00 5 ASN HD21 5 ASN HD22 2.50 5 ASN QB 5 ASN HD21 2.50 5 ASN QB 6 CYSS H 5.00 5 ASN HA 6 CYSS H 2.50 5 ASN H 6 CYSS H 5.00 6 CYSS H 7 PROO QD 5.00 6 CYSS HA 7 PROO QD 2.50 6 CYSS QB 7 PROO QD 5.00 7 PROO HA 7 PROO QG 5.00 7 PROO QD 7 PROO QB 5.00 7 PROO QD 7 PROO HA 5.00 7 PROO HA 8 LYS H 2.50 7 PROO QG 8 LYS H 5.00 8 LYS HA 9 GLY H 2.50 8 LYS H 9 GLY H 5.00 9 GLY H 8 LYS QG 5.00 9 GLY H 8 LYS QB 5.00 9 GLY H 9 GLY QA 2.50 2 PHE HA 1 CYSS QB 4.10 3 ILE QD1 2 PHE QD 4.10 3 ILE QD1 2 PHE QE 4.10 3 ILE QG1 2 PHE QD 4.10 3 ILE QG1 2 PHE QE 4.10 3 ILE H 3 ILE QG1 4.10 3 ILE H 3 ILE QD1 4.10 3 ILE HA 3 ILE QD1 3.10 3 ILE HA 4 ARG H 3.10 3 ILE HB 4 ARG H 4.10 3 ILE QG1 4 ARG H 4.10 3 ILE QD1 4 ARG H 4.10 3 ILE QG1 5 ASN H 4.10 3 ILE QD1 5 ASN H 4.10 4 ARG H 4 ARG QG 4.10 4 ARG QB 5 ASN H 4.10 4 ARG QG 5 ASN H 4.10 4 ARG HA 6 CYSS H 4.10 5 ASN QB 6 CYSS H 4.10 6 CYSS H 7 PROO QD 4.10 7 PROO HA 7 PROO QG 3.70 8 LYS H 9 GLY H 4.10 ; 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 2 '2D 1H-1H ROESY' . . . 52894 2 3 '2D 1H-1H TOCSY' . . . 52894 2 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 52894 2 stop_ save_