data_20104 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20104 _Entry.Title ; structural studies of antimicrobial peptide XT-7 and its Lysine mutated peptide ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-09-24 _Entry.Accession_date 2009-09-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Anusha Subasinghage . P. . . 20104 2 Chandralal Hewage . M. . . 20104 3 Michael Conlon . J. . . 20104 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Helix . 20104 'Molecular Modelling' . 20104 NMR . 20104 'antimicrobial peptide' . 20104 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20104 conformer_family_coord_set 1 20104 spectral_peak_list 1 20104 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 116 20104 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 3 . . 2011-03-17 2009-09-24 update BMRB 'PDBj annotated the coordinate file' 20104 2 . . 2010-06-17 2009-09-24 update BMRB 'complete natural source information' 20104 1 . . 2010-02-25 2009-09-24 original author 'original release' 20104 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20103 [Lysine4]XT-7 20104 BMRB 20105 BI-32169 20104 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20104 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20116461 _Citation.Full_citation . _Citation.Title ; Development of potent anti-infective agents from Silurana tropicalis: Conformational analysis of the amphipathic, alpha-helical antimicrobial peptide XT-7 and its non-haemolytic analogue [G4K]XT-7 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1804 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1020 _Citation.Page_last 1028 _Citation.Year 2010 _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 Anusha Subasinghage . P. . . 20104 1 2 Michael Conlon . J. . . 20104 1 3 Chandralal Hewage . M. . . 20104 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20104 _Assembly.ID 1 _Assembly.Name xt-7 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'XT-7 peptde' 1 $XT-7 A . yes native no no . . . 20104 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XT-7 _Entity.Sf_category entity _Entity.Sf_framecode XT-7 _Entity.Entry_ID 20104 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name XT-7 _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 ; GLLGPLLKIAAKVGSNLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no SP P84381 . ; RecName: Full=Antimicrobial peptide 7; AltName: Full=XT-7 [Xenopus (Silurana) tropicalis] ; . . . . . 100.00 18 100.00 100.00 8.73e-01 . . . . 20104 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 20104 1 2 . LEU . 20104 1 3 . LEU . 20104 1 4 . GLY . 20104 1 5 . PRO . 20104 1 6 . LEU . 20104 1 7 . LEU . 20104 1 8 . LYS . 20104 1 9 . ILE . 20104 1 10 . ALA . 20104 1 11 . ALA . 20104 1 12 . LYS . 20104 1 13 . VAL . 20104 1 14 . GLY . 20104 1 15 . SER . 20104 1 16 . ASN . 20104 1 17 . LEU . 20104 1 18 . LEU . 20104 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 20104 1 . LEU 2 2 20104 1 . LEU 3 3 20104 1 . GLY 4 4 20104 1 . PRO 5 5 20104 1 . LEU 6 6 20104 1 . LEU 7 7 20104 1 . LYS 8 8 20104 1 . ILE 9 9 20104 1 . ALA 10 10 20104 1 . ALA 11 11 20104 1 . LYS 12 12 20104 1 . VAL 13 13 20104 1 . GLY 14 14 20104 1 . SER 15 15 20104 1 . ASN 16 16 20104 1 . LEU 17 17 20104 1 . LEU 18 18 20104 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 20104 _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 $XT-7 . 8364 organism . 'Xenopus tropicalis' frog . . Eukaryota Metazoa Xenopus tropicalis . . . . . . . . . . . . . 20104 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 20104 _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 $XT-7 . 'recombinant technology' . . . . . . . . . . . . . . . . 20104 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20104 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'The added TSP used as reference material at 0.00ppm' _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 XT-7 'natural abundance' . . 1 $XT-7 . . 2 . . mM . . . . 20104 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20104 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20104 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 20104 _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 pH 3.2 . pH 20104 1 pressure 1 . atm 20104 1 temperature 298 . K 20104 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20104 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.11 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20104 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20104 2 'peak picking' 20104 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20104 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20104 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 20104 3 'structure solution' 20104 3 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 20104 _Software.ID 4 _Software.Type . _Software.Name SYBYL _Software.Version 6.8.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 20104 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20104 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20104 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20104 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20104 1 processing 20104 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20104 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 20104 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 20104 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 20104 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20104 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20104 1 3 1D no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20104 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20104 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 20104 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20104 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H NOESY' . . . 20104 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 1 1 GLY HA2 H 1 4.038 0.000 . 2 . . . . . 1 GLY HA2 . 20104 1 2 . 1 1 1 1 GLY HA3 H 1 3.954 0.000 . 2 . . . . . 1 GLY HA3 . 20104 1 3 . 1 1 2 2 LEU H H 1 8.917 0.001 . 1 . . . . . 2 LEU H . 20104 1 4 . 1 1 2 2 LEU HA H 1 4.389 0.000 . 1 . . . . . 2 LEU HA . 20104 1 5 . 1 1 2 2 LEU HB2 H 1 1.722 0.000 . 2 . . . . . 2 LEU QB . 20104 1 6 . 1 1 2 2 LEU HB3 H 1 1.722 0.000 . 2 . . . . . 2 LEU QB . 20104 1 7 . 1 1 2 2 LEU HD11 H 1 0.957 0.000 . . . . . . . 2 LEU QD1 . 20104 1 8 . 1 1 2 2 LEU HD12 H 1 0.957 0.000 . . . . . . . 2 LEU QD1 . 20104 1 9 . 1 1 2 2 LEU HD13 H 1 0.957 0.000 . . . . . . . 2 LEU QD1 . 20104 1 10 . 1 1 2 2 LEU HD21 H 1 0.927 0.000 . . . . . . . 2 LEU QD2 . 20104 1 11 . 1 1 2 2 LEU HD22 H 1 0.927 0.000 . . . . . . . 2 LEU QD2 . 20104 1 12 . 1 1 2 2 LEU HD23 H 1 0.927 0.000 . . . . . . . 2 LEU QD2 . 20104 1 13 . 1 1 2 2 LEU HG H 1 1.656 0.000 . 1 . . . . . 2 LEU HG . 20104 1 14 . 1 1 3 3 LEU H H 1 8.421 0.001 . 1 . . . . . 3 LEU H . 20104 1 15 . 1 1 3 3 LEU HA H 1 4.387 0.004 . 1 . . . . . 3 LEU HA . 20104 1 16 . 1 1 3 3 LEU HB2 H 1 1.716 0.000 . 2 . . . . . 3 LEU QB . 20104 1 17 . 1 1 3 3 LEU HB3 H 1 1.716 0.000 . 2 . . . . . 3 LEU QB . 20104 1 18 . 1 1 3 3 LEU HD11 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 19 . 1 1 3 3 LEU HD12 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 20 . 1 1 3 3 LEU HD13 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 21 . 1 1 3 3 LEU HD21 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 22 . 1 1 3 3 LEU HD22 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 23 . 1 1 3 3 LEU HD23 H 1 0.923 0.000 . . . . . . . 3 LEU QQD . 20104 1 24 . 1 1 4 4 GLY H H 1 8.638 0.001 . 1 . . . . . 4 GLY H . 20104 1 25 . 1 1 4 4 GLY HA2 H 1 4.127 0.000 . 2 . . . . . 4 GLY HA2 . 20104 1 26 . 1 1 4 4 GLY HA3 H 1 3.821 0.006 . 2 . . . . . 4 GLY HA3 . 20104 1 27 . 1 1 5 5 PRO HA H 1 4.257 0.002 . 1 . . . . . 5 PRO HA . 20104 1 28 . 1 1 5 5 PRO HB2 H 1 2.398 0.000 . 2 . . . . . 5 PRO HB2 . 20104 1 29 . 1 1 5 5 PRO HB3 H 1 2.214 0.001 . 2 . . . . . 5 PRO HB3 . 20104 1 30 . 1 1 5 5 PRO HD2 H 1 3.748 0.000 . 2 . . . . . 5 PRO HD2 . 20104 1 31 . 1 1 5 5 PRO HD3 H 1 3.675 0.002 . 2 . . . . . 5 PRO HD3 . 20104 1 32 . 1 1 6 6 LEU H H 1 7.820 0.002 . 1 . . . . . 6 LEU H . 20104 1 33 . 1 1 6 6 LEU HA H 1 4.102 0.001 . 1 . . . . . 6 LEU HA . 20104 1 34 . 1 1 6 6 LEU HB2 H 1 1.897 0.003 . 2 . . . . . 6 LEU QB . 20104 1 35 . 1 1 6 6 LEU HB3 H 1 1.897 0.003 . 2 . . . . . 6 LEU QB . 20104 1 36 . 1 1 6 6 LEU HD11 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 37 . 1 1 6 6 LEU HD12 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 38 . 1 1 6 6 LEU HD13 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 39 . 1 1 6 6 LEU HD21 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 40 . 1 1 6 6 LEU HD22 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 41 . 1 1 6 6 LEU HD23 H 1 0.911 0.000 . . . . . . . 6 LEU QQD . 20104 1 42 . 1 1 7 7 LEU H H 1 8.442 0.009 . 1 . . . . . 7 LEU H . 20104 1 43 . 1 1 7 7 LEU HA H 1 4.104 0.001 . 1 . . . . . 7 LEU HA . 20104 1 44 . 1 1 7 7 LEU HB2 H 1 2.043 0.005 . 2 . . . . . 7 LEU HB2 . 20104 1 45 . 1 1 7 7 LEU HB3 H 1 1.918 0.004 . 2 . . . . . 7 LEU HB3 . 20104 1 46 . 1 1 7 7 LEU HD11 H 1 0.919 0.001 . . . . . . . 7 LEU QD1 . 20104 1 47 . 1 1 7 7 LEU HD12 H 1 0.919 0.001 . . . . . . . 7 LEU QD1 . 20104 1 48 . 1 1 7 7 LEU HD13 H 1 0.919 0.001 . . . . . . . 7 LEU QD1 . 20104 1 49 . 1 1 7 7 LEU HD21 H 1 0.853 0.005 . . . . . . . 7 LEU QD2 . 20104 1 50 . 1 1 7 7 LEU HD22 H 1 0.853 0.005 . . . . . . . 7 LEU QD2 . 20104 1 51 . 1 1 7 7 LEU HD23 H 1 0.853 0.005 . . . . . . . 7 LEU QD2 . 20104 1 52 . 1 1 8 8 LYS H H 1 8.006 0.002 . 1 . . . . . 8 LYS H . 20104 1 53 . 1 1 8 8 LYS HA H 1 4.047 0.003 . 1 . . . . . 8 LYS HA . 20104 1 54 . 1 1 8 8 LYS HB2 H 1 1.645 0.000 . 2 . . . . . 8 LYS HB2 . 20104 1 55 . 1 1 8 8 LYS HB3 H 1 1.524 0.000 . 2 . . . . . 8 LYS HB3 . 20104 1 56 . 1 1 9 9 ILE H H 1 7.963 0.002 . 1 . . . . . 9 ILE H . 20104 1 57 . 1 1 9 9 ILE HA H 1 3.815 0.002 . 1 . . . . . 9 ILE HA . 20104 1 58 . 1 1 9 9 ILE HB H 1 2.038 0.003 . 1 . . . . . 9 ILE HB . 20104 1 59 . 1 1 9 9 ILE HD11 H 1 0.870 0.003 . . . . . . . 9 ILE QD1 . 20104 1 60 . 1 1 9 9 ILE HD12 H 1 0.870 0.003 . . . . . . . 9 ILE QD1 . 20104 1 61 . 1 1 9 9 ILE HD13 H 1 0.870 0.003 . . . . . . . 9 ILE QD1 . 20104 1 62 . 1 1 9 9 ILE HG12 H 1 1.873 0.002 . 2 . . . . . 9 ILE HG12 . 20104 1 63 . 1 1 9 9 ILE HG13 H 1 1.156 0.001 . 2 . . . . . 9 ILE HG13 . 20104 1 64 . 1 1 9 9 ILE HG21 H 1 0.930 0.001 . . . . . . . 9 ILE QG2 . 20104 1 65 . 1 1 9 9 ILE HG22 H 1 0.930 0.001 . . . . . . . 9 ILE QG2 . 20104 1 66 . 1 1 9 9 ILE HG23 H 1 0.930 0.001 . . . . . . . 9 ILE QG2 . 20104 1 67 . 1 1 10 10 ALA H H 1 8.521 0.001 . 1 . . . . . 10 ALA H . 20104 1 68 . 1 1 10 10 ALA HA H 1 3.978 0.002 . 1 . . . . . 10 ALA HA . 20104 1 69 . 1 1 10 10 ALA HB1 H 1 1.476 0.001 . . . . . . . 10 ALA QB . 20104 1 70 . 1 1 10 10 ALA HB2 H 1 1.476 0.001 . . . . . . . 10 ALA QB . 20104 1 71 . 1 1 10 10 ALA HB3 H 1 1.476 0.001 . . . . . . . 10 ALA QB . 20104 1 72 . 1 1 11 11 ALA H H 1 8.184 0.002 . 1 . . . . . 11 ALA H . 20104 1 73 . 1 1 11 11 ALA HA H 1 4.114 0.001 . 1 . . . . . 11 ALA HA . 20104 1 74 . 1 1 11 11 ALA HB1 H 1 1.530 0.003 . . . . . . . 11 ALA QB . 20104 1 75 . 1 1 11 11 ALA HB2 H 1 1.530 0.003 . . . . . . . 11 ALA QB . 20104 1 76 . 1 1 11 11 ALA HB3 H 1 1.530 0.003 . . . . . . . 11 ALA QB . 20104 1 77 . 1 1 12 12 LYS H H 1 7.771 0.002 . 1 . . . . . 12 LYS H . 20104 1 78 . 1 1 12 12 LYS HA H 1 4.247 0.002 . 1 . . . . . 12 LYS HA . 20104 1 79 . 1 1 12 12 LYS HB2 H 1 2.029 0.001 . 2 . . . . . 12 LYS QB . 20104 1 80 . 1 1 12 12 LYS HB3 H 1 2.029 0.001 . 2 . . . . . 12 LYS QB . 20104 1 81 . 1 1 13 13 VAL H H 1 8.206 0.002 . 1 . . . . . 13 VAL H . 20104 1 82 . 1 1 13 13 VAL HA H 1 4.029 0.003 . 1 . . . . . 13 VAL HA . 20104 1 83 . 1 1 13 13 VAL HB H 1 2.249 0.009 . 1 . . . . . 13 VAL HB . 20104 1 84 . 1 1 13 13 VAL HG11 H 1 1.055 0.001 . . . . . . . 13 VAL QG1 . 20104 1 85 . 1 1 13 13 VAL HG12 H 1 1.055 0.001 . . . . . . . 13 VAL QG1 . 20104 1 86 . 1 1 13 13 VAL HG13 H 1 1.055 0.001 . . . . . . . 13 VAL QG1 . 20104 1 87 . 1 1 13 13 VAL HG21 H 1 0.985 0.007 . . . . . . . 13 VAL QG2 . 20104 1 88 . 1 1 13 13 VAL HG22 H 1 0.985 0.007 . . . . . . . 13 VAL QG2 . 20104 1 89 . 1 1 13 13 VAL HG23 H 1 0.985 0.007 . . . . . . . 13 VAL QG2 . 20104 1 90 . 1 1 14 14 GLY H H 1 8.434 0.004 . 1 . . . . . 14 GLY H . 20104 1 91 . 1 1 14 14 GLY HA2 H 1 3.929 0.007 . 2 . . . . . 14 GLY QA . 20104 1 92 . 1 1 14 14 GLY HA3 H 1 3.929 0.007 . 2 . . . . . 14 GLY QA . 20104 1 93 . 1 1 15 15 SER H H 1 8.207 0.001 . 1 . . . . . 15 SER H . 20104 1 94 . 1 1 15 15 SER HA H 1 4.312 0.003 . 1 . . . . . 15 SER HA . 20104 1 95 . 1 1 15 15 SER HB2 H 1 3.950 0.005 . 2 . . . . . 15 SER QB . 20104 1 96 . 1 1 15 15 SER HB3 H 1 3.950 0.005 . 2 . . . . . 15 SER QB . 20104 1 97 . 1 1 16 16 ASN H H 1 8.293 0.002 . 1 . . . . . 16 ASN H . 20104 1 98 . 1 1 16 16 ASN HA H 1 4.677 0.001 . 1 . . . . . 16 ASN HA . 20104 1 99 . 1 1 16 16 ASN HB2 H 1 2.879 0.001 . 2 . . . . . 16 ASN QB . 20104 1 100 . 1 1 16 16 ASN HB3 H 1 2.879 0.001 . 2 . . . . . 16 ASN QB . 20104 1 101 . 1 1 16 16 ASN HD21 H 1 7.668 0.001 . 2 . . . . . 16 ASN HD21 . 20104 1 102 . 1 1 16 16 ASN HD22 H 1 7.000 0.001 . 2 . . . . . 16 ASN HD22 . 20104 1 103 . 1 1 17 17 LEU H H 1 8.081 0.001 . 1 . . . . . 17 LEU H . 20104 1 104 . 1 1 17 17 LEU HA H 1 4.262 0.002 . 1 . . . . . 17 LEU HA . 20104 1 105 . 1 1 17 17 LEU HB2 H 1 1.789 0.000 . 2 . . . . . 17 LEU HB2 . 20104 1 106 . 1 1 17 17 LEU HB3 H 1 1.614 0.000 . 2 . . . . . 17 LEU HB3 . 20104 1 107 . 1 1 17 17 LEU HD11 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 108 . 1 1 17 17 LEU HD12 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 109 . 1 1 17 17 LEU HD13 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 110 . 1 1 17 17 LEU HD21 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 111 . 1 1 17 17 LEU HD22 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 112 . 1 1 17 17 LEU HD23 H 1 0.923 0.000 . . . . . . . 17 LEU QQD . 20104 1 113 . 1 1 18 18 LEU H H 1 7.806 0.004 . 1 . . . . . 18 LEU H . 20104 1 114 . 1 1 18 18 LEU HA H 1 4.303 0.000 . 1 . . . . . 18 LEU HA . 20104 1 115 . 1 1 18 18 LEU HB2 H 1 1.791 0.000 . 2 . . . . . 18 LEU HB2 . 20104 1 116 . 1 1 18 18 LEU HB3 H 1 1.661 0.000 . 2 . . . . . 18 LEU HB3 . 20104 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 20104 _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 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _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 . _Spectral_peak_list.Text_data . 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 2 . . H 1 H . . 6000 . . . . . . . 20104 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $SPARKY . . 20104 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 19300.0 . volume 20104 1 2 8150.0 . volume 20104 1 3 4580.0 . volume 20104 1 4 88300.0 . volume 20104 1 5 3460.0 . volume 20104 1 6 3270.0 . volume 20104 1 7 8670.0 . volume 20104 1 8 1150.0 . volume 20104 1 9 65100.0 . volume 20104 1 10 2190.0 . volume 20104 1 11 4800.0 . volume 20104 1 12 1120.0 . volume 20104 1 13 4790.0 . volume 20104 1 14 1080.0 . volume 20104 1 15 3760.0 . volume 20104 1 16 1580.0 . volume 20104 1 17 37400.0 . volume 20104 1 18 35700.0 . volume 20104 1 19 10800.0 . volume 20104 1 20 3410.0 . volume 20104 1 21 2400.0 . volume 20104 1 22 3070.0 . volume 20104 1 23 1060.0 . volume 20104 1 24 2410.0 . volume 20104 1 25 2850.0 . volume 20104 1 26 1130.0 . volume 20104 1 27 1340.0 . volume 20104 1 28 1330.0 . volume 20104 1 29 1840.0 . volume 20104 1 30 1060.0 . volume 20104 1 31 2370.0 . volume 20104 1 32 2870.0 . volume 20104 1 33 2130.0 . volume 20104 1 34 9180.0 . volume 20104 1 35 2590.0 . volume 20104 1 36 2010.0 . volume 20104 1 37 1530.0 . volume 20104 1 38 4670.0 . volume 20104 1 39 4740.0 . volume 20104 1 40 3100.0 . volume 20104 1 41 40700.0 . volume 20104 1 42 2180.0 . volume 20104 1 43 32800.0 . volume 20104 1 44 3710.0 . volume 20104 1 45 24600.0 . volume 20104 1 46 40800.0 . volume 20104 1 47 69400.0 . volume 20104 1 48 5780.0 . volume 20104 1 49 16000.0 . volume 20104 1 50 28000.0 . volume 20104 1 51 27100.0 . volume 20104 1 52 34100.0 . volume 20104 1 53 4950.0 . volume 20104 1 54 76100.0 . volume 20104 1 55 1440.0 . volume 20104 1 56 48200.0 . volume 20104 1 57 7630.0 . volume 20104 1 58 118000.0 . volume 20104 1 59 182000.0 . volume 20104 1 60 41100.0 . volume 20104 1 61 18500.0 . volume 20104 1 62 24700.0 . volume 20104 1 63 20100.0 . volume 20104 1 64 44400.0 . volume 20104 1 65 3130.0 . volume 20104 1 66 2120.0 . volume 20104 1 67 11800.0 . volume 20104 1 68 5240.0 . volume 20104 1 69 150000.0 . volume 20104 1 70 23200.0 . volume 20104 1 71 94900.0 . volume 20104 1 72 73900.0 . volume 20104 1 73 59400.0 . volume 20104 1 74 71600.0 . volume 20104 1 75 31800.0 . volume 20104 1 76 28100.0 . volume 20104 1 77 36200.0 . volume 20104 1 78 25700.0 . volume 20104 1 79 31800.0 . volume 20104 1 80 5220.0 . volume 20104 1 81 1460.0 . volume 20104 1 82 2790.0 . volume 20104 1 83 7400.0 . volume 20104 1 84 15500.0 . volume 20104 1 85 23100.0 . volume 20104 1 86 31200.0 . volume 20104 1 87 22800.0 . volume 20104 1 88 13200.0 . volume 20104 1 89 77200.0 . volume 20104 1 90 39700.0 . volume 20104 1 91 6500.0 . volume 20104 1 92 3640.0 . volume 20104 1 93 5810.0 . volume 20104 1 94 6520.0 . volume 20104 1 95 18600.0 . volume 20104 1 96 10600.0 . volume 20104 1 97 96600.0 . volume 20104 1 98 4010.0 . volume 20104 1 99 1060.0 . volume 20104 1 100 1080.0 . volume 20104 1 101 1900.0 . volume 20104 1 102 10600.0 . volume 20104 1 103 3280.0 . volume 20104 1 104 4130.0 . volume 20104 1 105 3710.0 . volume 20104 1 106 2150.0 . volume 20104 1 107 6820.0 . volume 20104 1 108 14300.0 . volume 20104 1 109 65800.0 . volume 20104 1 110 12000.0 . volume 20104 1 111 1450.0 . volume 20104 1 112 1700.0 . volume 20104 1 113 2140.0 . volume 20104 1 114 97900.0 . volume 20104 1 115 31800.0 . volume 20104 1 116 14800.0 . volume 20104 1 117 30200.0 . volume 20104 1 118 15800.0 . volume 20104 1 119 9470.0 . volume 20104 1 120 3540.0 . volume 20104 1 121 1070.0 . volume 20104 1 122 2980.0 . volume 20104 1 123 2950.0 . volume 20104 1 124 1150.0 . volume 20104 1 125 1470.0 . volume 20104 1 126 3230.0 . volume 20104 1 127 15300.0 . volume 20104 1 128 15300.0 . volume 20104 1 129 1170.0 . volume 20104 1 130 2590.0 . volume 20104 1 131 3460.0 . volume 20104 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.39 . . . . . . . . . . . . . 20104 1 1 2 8.42 . . . . . . . . . . . . . 20104 1 2 1 4.389 . . . . . . . . . . . . . 20104 1 2 2 8.638 . . . . . . . . . . . . . 20104 1 3 1 4.389 . . . . . . . . . . . . . 20104 1 3 2 8.917 . . . . . . . . . . . . . 20104 1 4 1 3.924 . . . . . . . . . . . . . 20104 1 4 2 8.429 . . . . . . . . . . . . . 20104 1 5 1 4.25 . . . . . . . . . . . . . 20104 1 5 2 7.772 . . . . . . . . . . . . . 20104 1 6 1 4.101 . . . . . . . . . . . . . 20104 1 6 2 7.82 . . . . . . . . . . . . . 20104 1 7 1 4.049 . . . . . . . . . . . . . 20104 1 7 2 8.007 . . . . . . . . . . . . . 20104 1 8 1 4.105 . . . . . . . . . . . . . 20104 1 8 2 8.421 . . . . . . . . . . . . . 20104 1 9 1 4.127 . . . . . . . . . . . . . 20104 1 9 2 8.639 . . . . . . . . . . . . . 20104 1 10 1 4.315 . . . . . . . . . . . . . 20104 1 10 2 8.206 . . . . . . . . . . . . . 20104 1 11 1 4.26 . . . . . . . . . . . . . 20104 1 11 2 8.08 . . . . . . . . . . . . . 20104 1 12 1 3.817 . . . . . . . . . . . . . 20104 1 12 2 7.962 . . . . . . . . . . . . . 20104 1 13 1 4.303 . . . . . . . . . . . . . 20104 1 13 2 7.808 . . . . . . . . . . . . . 20104 1 14 1 4.678 . . . . . . . . . . . . . 20104 1 14 2 8.293 . . . . . . . . . . . . . 20104 1 15 1 4.114 . . . . . . . . . . . . . 20104 1 15 2 8.184 . . . . . . . . . . . . . 20104 1 16 1 3.978 . . . . . . . . . . . . . 20104 1 16 2 8.52 . . . . . . . . . . . . . 20104 1 17 1 4.038 . . . . . . . . . . . . . 20104 1 17 2 8.917 . . . . . . . . . . . . . 20104 1 18 1 3.954 . . . . . . . . . . . . . 20104 1 18 2 8.917 . . . . . . . . . . . . . 20104 1 19 1 3.826 . . . . . . . . . . . . . 20104 1 19 2 8.637 . . . . . . . . . . . . . 20104 1 20 1 3.815 . . . . . . . . . . . . . 20104 1 20 2 8.521 . . . . . . . . . . . . . 20104 1 21 1 4.312 . . . . . . . . . . . . . 20104 1 21 2 8.294 . . . . . . . . . . . . . 20104 1 22 1 4.047 . . . . . . . . . . . . . 20104 1 22 2 8.52 . . . . . . . . . . . . . 20104 1 23 1 4.103 . . . . . . . . . . . . . 20104 1 23 2 8.521 . . . . . . . . . . . . . 20104 1 24 1 4.308 . . . . . . . . . . . . . 20104 1 24 2 8.081 . . . . . . . . . . . . . 20104 1 25 1 4.254 . . . . . . . . . . . . . 20104 1 25 2 8.009 . . . . . . . . . . . . . 20104 1 26 1 4.259 . . . . . . . . . . . . . 20104 1 26 2 7.82 . . . . . . . . . . . . . 20104 1 27 1 4.111 . . . . . . . . . . . . . 20104 1 27 2 7.772 . . . . . . . . . . . . . 20104 1 28 1 4.042 . . . . . . . . . . . . . 20104 1 28 2 7.771 . . . . . . . . . . . . . 20104 1 29 1 4.049 . . . . . . . . . . . . . 20104 1 29 2 7.965 . . . . . . . . . . . . . 20104 1 30 1 4.102 . . . . . . . . . . . . . 20104 1 30 2 7.965 . . . . . . . . . . . . . 20104 1 31 1 4.105 . . . . . . . . . . . . . 20104 1 31 2 8.006 . . . . . . . . . . . . . 20104 1 32 1 4.381 . . . . . . . . . . . . . 20104 1 32 2 7.822 . . . . . . . . . . . . . 20104 1 33 1 3.817 . . . . . . . . . . . . . 20104 1 33 2 7.768 . . . . . . . . . . . . . 20104 1 34 1 4.028 . . . . . . . . . . . . . 20104 1 34 2 8.208 . . . . . . . . . . . . . 20104 1 35 1 3.945 . . . . . . . . . . . . . 20104 1 35 2 8.207 . . . . . . . . . . . . . 20104 1 36 1 3.955 . . . . . . . . . . . . . 20104 1 36 2 8.291 . . . . . . . . . . . . . 20104 1 37 1 4.026 . . . . . . . . . . . . . 20104 1 37 2 8.294 . . . . . . . . . . . . . 20104 1 38 1 3.748 . . . . . . . . . . . . . 20104 1 38 2 8.638 . . . . . . . . . . . . . 20104 1 39 1 3.677 . . . . . . . . . . . . . 20104 1 39 2 8.639 . . . . . . . . . . . . . 20104 1 40 1 7.806 . . . . . . . . . . . . . 20104 1 40 2 8.082 . . . . . . . . . . . . . 20104 1 41 1 7.959 . . . . . . . . . . . . . 20104 1 41 2 8.009 . . . . . . . . . . . . . 20104 1 42 1 8.079 . . . . . . . . . . . . . 20104 1 42 2 8.204 . . . . . . . . . . . . . 20104 1 43 1 8.08 . . . . . . . . . . . . . 20104 1 43 2 8.295 . . . . . . . . . . . . . 20104 1 44 1 7.801 . . . . . . . . . . . . . 20104 1 44 2 8.295 . . . . . . . . . . . . . 20104 1 45 1 8.003 . . . . . . . . . . . . . 20104 1 45 2 8.448 . . . . . . . . . . . . . 20104 1 46 1 7.961 . . . . . . . . . . . . . 20104 1 46 2 8.52 . . . . . . . . . . . . . 20104 1 47 1 7.821 . . . . . . . . . . . . . 20104 1 47 2 8.447 . . . . . . . . . . . . . 20104 1 48 1 7.776 . . . . . . . . . . . . . 20104 1 48 2 8.52 . . . . . . . . . . . . . 20104 1 49 1 8.208 . . . . . . . . . . . . . 20104 1 49 2 8.293 . . . . . . . . . . . . . 20104 1 50 1 8.185 . . . . . . . . . . . . . 20104 1 50 2 8.521 . . . . . . . . . . . . . 20104 1 51 1 8.422 . . . . . . . . . . . . . 20104 1 51 2 8.637 . . . . . . . . . . . . . 20104 1 52 1 8.419 . . . . . . . . . . . . . 20104 1 52 2 8.917 . . . . . . . . . . . . . 20104 1 53 1 7.818 . . . . . . . . . . . . . 20104 1 53 2 8.639 . . . . . . . . . . . . . 20104 1 54 1 2.878 . . . . . . . . . . . . . 20104 1 54 2 8.294 . . . . . . . . . . . . . 20104 1 55 1 2.88 . . . . . . . . . . . . . 20104 1 55 2 8.081 . . . . . . . . . . . . . 20104 1 56 1 2.256 . . . . . . . . . . . . . 20104 1 56 2 8.207 . . . . . . . . . . . . . 20104 1 57 1 2.255 . . . . . . . . . . . . . 20104 1 57 2 8.432 . . . . . . . . . . . . . 20104 1 58 1 1.722 . . . . . . . . . . . . . 20104 1 58 2 8.918 . . . . . . . . . . . . . 20104 1 59 1 1.716 . . . . . . . . . . . . . 20104 1 59 2 8.42 . . . . . . . . . . . . . 20104 1 60 1 1.716 . . . . . . . . . . . . . 20104 1 60 2 8.638 . . . . . . . . . . . . . 20104 1 61 1 0.922 . . . . . . . . . . . . . 20104 1 61 2 8.423 . . . . . . . . . . . . . 20104 1 62 1 0.923 . . . . . . . . . . . . . 20104 1 62 2 8.636 . . . . . . . . . . . . . 20104 1 63 1 0.927 . . . . . . . . . . . . . 20104 1 63 2 8.917 . . . . . . . . . . . . . 20104 1 64 1 2.047 . . . . . . . . . . . . . 20104 1 64 2 8.446 . . . . . . . . . . . . . 20104 1 65 1 1.915 . . . . . . . . . . . . . 20104 1 65 2 8.446 . . . . . . . . . . . . . 20104 1 66 1 2.044 . . . . . . . . . . . . . 20104 1 66 2 8.521 . . . . . . . . . . . . . 20104 1 67 1 1.922 . . . . . . . . . . . . . 20104 1 67 2 8.006 . . . . . . . . . . . . . 20104 1 68 1 2.038 . . . . . . . . . . . . . 20104 1 68 2 8.006 . . . . . . . . . . . . . 20104 1 69 1 1.475 . . . . . . . . . . . . . 20104 1 69 2 8.52 . . . . . . . . . . . . . 20104 1 70 1 1.475 . . . . . . . . . . . . . 20104 1 70 2 8.184 . . . . . . . . . . . . . 20104 1 71 1 1.528 . . . . . . . . . . . . . 20104 1 71 2 8.183 . . . . . . . . . . . . . 20104 1 72 1 2.027 . . . . . . . . . . . . . 20104 1 72 2 7.771 . . . . . . . . . . . . . 20104 1 73 1 1.533 . . . . . . . . . . . . . 20104 1 73 2 7.77 . . . . . . . . . . . . . 20104 1 74 1 2.03 . . . . . . . . . . . . . 20104 1 74 2 8.205 . . . . . . . . . . . . . 20104 1 75 1 0.931 . . . . . . . . . . . . . 20104 1 75 2 7.963 . . . . . . . . . . . . . 20104 1 76 1 0.87 . . . . . . . . . . . . . 20104 1 76 2 7.962 . . . . . . . . . . . . . 20104 1 77 1 0.928 . . . . . . . . . . . . . 20104 1 77 2 8.521 . . . . . . . . . . . . . 20104 1 78 1 0.869 . . . . . . . . . . . . . 20104 1 78 2 8.521 . . . . . . . . . . . . . 20104 1 79 1 1.157 . . . . . . . . . . . . . 20104 1 79 2 7.962 . . . . . . . . . . . . . 20104 1 80 1 2.038 . . . . . . . . . . . . . 20104 1 80 2 7.964 . . . . . . . . . . . . . 20104 1 81 1 1.875 . . . . . . . . . . . . . 20104 1 81 2 7.963 . . . . . . . . . . . . . 20104 1 82 1 1.875 . . . . . . . . . . . . . 20104 1 82 2 8.522 . . . . . . . . . . . . . 20104 1 83 1 1.789 . . . . . . . . . . . . . 20104 1 83 2 8.081 . . . . . . . . . . . . . 20104 1 84 1 2.398 . . . . . . . . . . . . . 20104 1 84 2 7.821 . . . . . . . . . . . . . 20104 1 85 1 0.849 . . . . . . . . . . . . . 20104 1 85 2 8.446 . . . . . . . . . . . . . 20104 1 86 1 0.919 . . . . . . . . . . . . . 20104 1 86 2 8.448 . . . . . . . . . . . . . 20104 1 87 1 0.92 . . . . . . . . . . . . . 20104 1 87 2 8.005 . . . . . . . . . . . . . 20104 1 88 1 0.858 . . . . . . . . . . . . . 20104 1 88 2 8.002 . . . . . . . . . . . . . 20104 1 89 1 1.054 . . . . . . . . . . . . . 20104 1 89 2 8.207 . . . . . . . . . . . . . 20104 1 90 1 0.99 . . . . . . . . . . . . . 20104 1 90 2 8.207 . . . . . . . . . . . . . 20104 1 91 1 1.056 . . . . . . . . . . . . . 20104 1 91 2 8.432 . . . . . . . . . . . . . 20104 1 92 1 0.975 . . . . . . . . . . . . . 20104 1 92 2 8.43 . . . . . . . . . . . . . 20104 1 93 1 1.645 . . . . . . . . . . . . . 20104 1 93 2 8.007 . . . . . . . . . . . . . 20104 1 94 1 1.524 . . . . . . . . . . . . . 20104 1 94 2 8.007 . . . . . . . . . . . . . 20104 1 95 1 1.9 . . . . . . . . . . . . . 20104 1 95 2 7.82 . . . . . . . . . . . . . 20104 1 96 1 1.526 . . . . . . . . . . . . . 20104 1 96 2 8.445 . . . . . . . . . . . . . 20104 1 97 1 0.911 . . . . . . . . . . . . . 20104 1 97 2 7.816 . . . . . . . . . . . . . 20104 1 98 1 1.614 . . . . . . . . . . . . . 20104 1 98 2 8.081 . . . . . . . . . . . . . 20104 1 99 1 1.661 . . . . . . . . . . . . . 20104 1 99 2 7.813 . . . . . . . . . . . . . 20104 1 100 1 0.923 . . . . . . . . . . . . . 20104 1 100 2 8.081 . . . . . . . . . . . . . 20104 1 101 1 2.879 . . . . . . . . . . . . . 20104 1 101 2 7.666 . . . . . . . . . . . . . 20104 1 102 1 7.001 . . . . . . . . . . . . . 20104 1 102 2 7.669 . . . . . . . . . . . . . 20104 1 103 1 4.247 . . . . . . . . . . . . . 20104 1 103 2 8.206 . . . . . . . . . . . . . 20104 1 104 1 3.826 . . . . . . . . . . . . . 20104 1 104 2 8.433 . . . . . . . . . . . . . 20104 1 105 1 4.03 . . . . . . . . . . . . . 20104 1 105 2 8.44 . . . . . . . . . . . . . 20104 1 106 1 0.875 . . . . . . . . . . . . . 20104 1 106 2 1.156 . . . . . . . . . . . . . 20104 1 107 1 0.931 . . . . . . . . . . . . . 20104 1 107 2 3.815 . . . . . . . . . . . . . 20104 1 108 1 0.872 . . . . . . . . . . . . . 20104 1 108 2 3.814 . . . . . . . . . . . . . 20104 1 109 1 1.477 . . . . . . . . . . . . . 20104 1 109 2 3.978 . . . . . . . . . . . . . 20104 1 110 1 1.533 . . . . . . . . . . . . . 20104 1 110 2 4.115 . . . . . . . . . . . . . 20104 1 111 1 1.893 . . . . . . . . . . . . . 20104 1 111 2 4.103 . . . . . . . . . . . . . 20104 1 112 1 1.871 . . . . . . . . . . . . . 20104 1 112 2 3.815 . . . . . . . . . . . . . 20104 1 113 1 1.155 . . . . . . . . . . . . . 20104 1 113 2 3.818 . . . . . . . . . . . . . 20104 1 114 1 1.155 . . . . . . . . . . . . . 20104 1 114 2 1.87 . . . . . . . . . . . . . 20104 1 115 1 1.155 . . . . . . . . . . . . . 20104 1 115 2 2.035 . . . . . . . . . . . . . 20104 1 116 1 1.054 . . . . . . . . . . . . . 20104 1 116 2 2.239 . . . . . . . . . . . . . 20104 1 117 1 0.991 . . . . . . . . . . . . . 20104 1 117 2 2.237 . . . . . . . . . . . . . 20104 1 118 1 0.929 . . . . . . . . . . . . . 20104 1 118 2 2.04 . . . . . . . . . . . . . 20104 1 119 1 0.866 . . . . . . . . . . . . . 20104 1 119 2 2.038 . . . . . . . . . . . . . 20104 1 120 1 3.815 . . . . . . . . . . . . . 20104 1 120 2 7.819 . . . . . . . . . . . . . 20104 1 121 1 8.003 . . . . . . . . . . . . . 20104 1 121 2 8.522 . . . . . . . . . . . . . 20104 1 122 1 7.772 . . . . . . . . . . . . . 20104 1 122 2 8.439 . . . . . . . . . . . . . 20104 1 123 1 3.976 . . . . . . . . . . . . . 20104 1 123 2 8.204 . . . . . . . . . . . . . 20104 1 124 1 4.114 . . . . . . . . . . . . . 20104 1 124 2 8.435 . . . . . . . . . . . . . 20104 1 125 1 3.815 . . . . . . . . . . . . . 20104 1 125 2 8.003 . . . . . . . . . . . . . 20104 1 126 1 3.979 . . . . . . . . . . . . . 20104 1 126 2 8.432 . . . . . . . . . . . . . 20104 1 127 1 7.77 . . . . . . . . . . . . . 20104 1 127 2 8.203 . . . . . . . . . . . . . 20104 1 128 1 7.771 . . . . . . . . . . . . . 20104 1 128 2 8.187 . . . . . . . . . . . . . 20104 1 129 1 3.976 . . . . . . . . . . . . . 20104 1 129 2 8.185 . . . . . . . . . . . . . 20104 1 130 1 3.927 . . . . . . . . . . . . . 20104 1 130 2 8.207 . . . . . . . . . . . . . 20104 1 131 1 4.264 . . . . . . . . . . . . . 20104 1 131 2 7.803 . . . . . . . . . . . . . 20104 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . 4.39 . . . . . . . . . . . 10 . . . . . . 1 . . 20104 1 1 2 . . . 8.42 . . . . . . . . . . . 9 . . . . . . 1 . . 20104 1 2 1 . . . 4.389 . . . . . . . . . . . 10 . . . . . . 1 . . 20104 1 2 2 . . . 8.638 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 3 1 . . . 4.389 . . . . . . . . . . . 4 . . . . . . 1 . . 20104 1 3 2 . . . 8.917 . . . . . . . . . . . 3 . . . . . . 1 . . 20104 1 4 1 . . . 3.924 . . . . . . . . . . . 57 . . . . . . 1 . . 20104 1 4 2 . . . 8.429 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 5 1 . . . 4.25 . . . . . . . . . . . 49 . . . . . . 1 . . 20104 1 5 2 . . . 7.772 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 6 1 . . . 4.101 . . . . . . . . . . . 22 . . . . . . 1 . . 20104 1 6 2 . . . 7.82 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 7 1 . . . 4.049 . . . . . . . . . . . 32 . . . . . . 1 . . 20104 1 7 2 . . . 8.007 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 8 1 . . . 4.105 . . . . . . . . . . . 26 . . . . . . 1 . . 20104 1 8 2 . . . 8.421 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 9 1 . . . 4.127 . . . . . . . . . . . 14 . . . . . . 1 . . 20104 1 9 2 . . . 8.639 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 10 1 . . . 4.315 . . . . . . . . . . . 59 . . . . . . 1 . . 20104 1 10 2 . . . 8.206 . . . . . . . . . . . 58 . . . . . . 1 . . 20104 1 11 1 . . . 4.26 . . . . . . . . . . . 67 . . . . . . 1 . . 20104 1 11 2 . . . 8.08 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 12 1 . . . 3.817 . . . . . . . . . . . 36 . . . . . . 1 . . 20104 1 12 2 . . . 7.962 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 13 1 . . . 4.303 . . . . . . . . . . . 72 . . . . . . 1 . . 20104 1 13 2 . . . 7.808 . . . . . . . . . . . 71 . . . . . . 1 . . 20104 1 14 1 . . . 4.678 . . . . . . . . . . . 62 . . . . . . 1 . . 20104 1 14 2 . . . 8.293 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 15 1 . . . 4.114 . . . . . . . . . . . 46 . . . . . . 1 . . 20104 1 15 2 . . . 8.184 . . . . . . . . . . . 45 . . . . . . 1 . . 20104 1 16 1 . . . 3.978 . . . . . . . . . . . 43 . . . . . . 1 . . 20104 1 16 2 . . . 8.52 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 17 1 . . . 4.038 . . . . . . . . . . . 1 . . . . . . 1 . . 20104 1 17 2 . . . 8.917 . . . . . . . . . . . 3 . . . . . . 1 . . 20104 1 18 1 . . . 3.954 . . . . . . . . . . . 2 . . . . . . 1 . . 20104 1 18 2 . . . 8.917 . . . . . . . . . . . 3 . . . . . . 1 . . 20104 1 19 1 . . . 3.826 . . . . . . . . . . . 15 . . . . . . 1 . . 20104 1 19 2 . . . 8.637 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 20 1 . . . 3.815 . . . . . . . . . . . 36 . . . . . . 1 . . 20104 1 20 2 . . . 8.521 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 21 1 . . . 4.312 . . . . . . . . . . . 59 . . . . . . 1 . . 20104 1 21 2 . . . 8.294 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 22 1 . . . 4.047 . . . . . . . . . . . 32 . . . . . . 1 . . 20104 1 22 2 . . . 8.52 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 23 1 . . . 4.103 . . . . . . . . . . . 26 . . . . . . 1 . . 20104 1 23 2 . . . 8.521 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 24 1 . . . 4.308 . . . . . . . . . . . 59 . . . . . . 1 . . 20104 1 24 2 . . . 8.081 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 25 1 . . . 4.254 . . . . . . . . . . . 16 . . . . . . 1 . . 20104 1 25 2 . . . 8.009 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 26 1 . . . 4.259 . . . . . . . . . . . 16 . . . . . . 1 . . 20104 1 26 2 . . . 7.82 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 27 1 . . . 4.111 . . . . . . . . . . . 46 . . . . . . 1 . . 20104 1 27 2 . . . 7.772 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 28 1 . . . 4.042 . . . . . . . . . . . 32 . . . . . . 1 . . 20104 1 28 2 . . . 7.771 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 29 1 . . . 4.049 . . . . . . . . . . . 32 . . . . . . 1 . . 20104 1 29 2 . . . 7.965 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 30 1 . . . 4.102 . . . . . . . . . . . 22 . . . . . . 1 . . 20104 1 30 2 . . . 7.965 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 31 1 . . . 4.105 . . . . . . . . . . . 26 . . . . . . 1 . . 20104 1 31 2 . . . 8.006 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 32 1 . . . 4.381 . . . . . . . . . . . 10 . . . . . . 1 . . 20104 1 32 2 . . . 7.822 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 33 1 . . . 3.817 . . . . . . . . . . . 36 . . . . . . 1 . . 20104 1 33 2 . . . 7.768 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 34 1 . . . 4.028 . . . . . . . . . . . 52 . . . . . . 1 . . 20104 1 34 2 . . . 8.208 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 35 1 . . . 3.945 . . . . . . . . . . . 60 . . . . . . 1 . . 20104 1 35 2 . . . 8.207 . . . . . . . . . . . 58 . . . . . . 1 . . 20104 1 36 1 . . . 3.955 . . . . . . . . . . . 60 . . . . . . 1 . . 20104 1 36 2 . . . 8.291 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 37 1 . . . 4.026 . . . . . . . . . . . 52 . . . . . . 1 . . 20104 1 37 2 . . . 8.294 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 38 1 . . . 3.748 . . . . . . . . . . . 19 . . . . . . 1 . . 20104 1 38 2 . . . 8.638 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 39 1 . . . 3.677 . . . . . . . . . . . 20 . . . . . . 1 . . 20104 1 39 2 . . . 8.639 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 40 1 . . . 7.806 . . . . . . . . . . . 71 . . . . . . 1 . . 20104 1 40 2 . . . 8.082 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 41 1 . . . 7.959 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 41 2 . . . 8.009 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 42 1 . . . 8.079 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 42 2 . . . 8.204 . . . . . . . . . . . 58 . . . . . . 1 . . 20104 1 43 1 . . . 8.08 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 43 2 . . . 8.295 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 44 1 . . . 7.801 . . . . . . . . . . . 71 . . . . . . 1 . . 20104 1 44 2 . . . 8.295 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 45 1 . . . 8.003 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 45 2 . . . 8.448 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 46 1 . . . 7.961 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 46 2 . . . 8.52 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 47 1 . . . 7.821 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 47 2 . . . 8.447 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 48 1 . . . 7.776 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 48 2 . . . 8.52 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 49 1 . . . 8.208 . . . . . . . . . . . 58 . . . . . . 1 . . 20104 1 49 2 . . . 8.293 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 50 1 . . . 8.185 . . . . . . . . . . . 45 . . . . . . 1 . . 20104 1 50 2 . . . 8.521 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 51 1 . . . 8.422 . . . . . . . . . . . 9 . . . . . . 1 . . 20104 1 51 2 . . . 8.637 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 52 1 . . . 8.419 . . . . . . . . . . . 9 . . . . . . 1 . . 20104 1 52 2 . . . 8.917 . . . . . . . . . . . 3 . . . . . . 1 . . 20104 1 53 1 . . . 7.818 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 53 2 . . . 8.639 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 54 1 . . . 2.878 . . . . . . . . . . . 65 . . . . . . 1 . . 20104 1 54 2 . . . 8.294 . . . . . . . . . . . 61 . . . . . . 1 . . 20104 1 55 1 . . . 2.88 . . . . . . . . . . . 65 . . . . . . 1 . . 20104 1 55 2 . . . 8.081 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 56 1 . . . 2.256 . . . . . . . . . . . 53 . . . . . . 1 . . 20104 1 56 2 . . . 8.207 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 57 1 . . . 2.255 . . . . . . . . . . . 53 . . . . . . 1 . . 20104 1 57 2 . . . 8.432 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 58 1 . . . 1.722 . . . . . . . . . . . 6 . . . . . . 1 . . 20104 1 58 2 . . . 8.918 . . . . . . . . . . . 3 . . . . . . 1 . . 20104 1 59 1 . . . 1.716 . . . . . . . . . . . 11 . . . . . . 1 . . 20104 1 59 2 . . . 8.42 . . . . . . . . . . . 9 . . . . . . 1 . . 20104 1 60 1 . . . 1.716 . . . . . . . . . . . 11 . . . . . . 1 . . 20104 1 60 2 . . . 8.638 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 61 1 . . . 0.922 . . . . . . . . . . . 12 . . . . . . 1 . . 20104 1 61 2 . . . 8.423 . . . . . . . . . . . 9 . . . . . . 1 . . 20104 1 62 1 . . . 0.923 . . . . . . . . . . . 12 . . . . . . 1 . . 20104 1 62 2 . . . 8.636 . . . . . . . . . . . 13 . . . . . . 1 . . 20104 1 63 1 . . . 0.927 . . . . . . . . . . . 8 . . . . . . 1 . . 20104 1 63 2 . . . 8.917 . . . . . . . . . . . 3 . . . . . . 1 . . 20104 1 64 1 . . . 2.047 . . . . . . . . . . . 27 . . . . . . 1 . . 20104 1 64 2 . . . 8.446 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 65 1 . . . 1.915 . . . . . . . . . . . 28 . . . . . . 1 . . 20104 1 65 2 . . . 8.446 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 66 1 . . . 2.044 . . . . . . . . . . . 37 . . . . . . 1 . . 20104 1 66 2 . . . 8.521 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 67 1 . . . 1.922 . . . . . . . . . . . 28 . . . . . . 1 . . 20104 1 67 2 . . . 8.006 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 68 1 . . . 2.038 . . . . . . . . . . . 27 . . . . . . 1 . . 20104 1 68 2 . . . 8.006 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 69 1 . . . 1.475 . . . . . . . . . . . 44 . . . . . . 1 . . 20104 1 69 2 . . . 8.52 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 70 1 . . . 1.475 . . . . . . . . . . . 44 . . . . . . 1 . . 20104 1 70 2 . . . 8.184 . . . . . . . . . . . 45 . . . . . . 1 . . 20104 1 71 1 . . . 1.528 . . . . . . . . . . . 47 . . . . . . 1 . . 20104 1 71 2 . . . 8.183 . . . . . . . . . . . 45 . . . . . . 1 . . 20104 1 72 1 . . . 2.027 . . . . . . . . . . . 50 . . . . . . 1 . . 20104 1 72 2 . . . 7.771 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 73 1 . . . 1.533 . . . . . . . . . . . 47 . . . . . . 1 . . 20104 1 73 2 . . . 7.77 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 74 1 . . . 2.03 . . . . . . . . . . . 50 . . . . . . 1 . . 20104 1 74 2 . . . 8.205 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 75 1 . . . 0.931 . . . . . . . . . . . 41 . . . . . . 1 . . 20104 1 75 2 . . . 7.963 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 76 1 . . . 0.87 . . . . . . . . . . . 40 . . . . . . 1 . . 20104 1 76 2 . . . 7.962 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 77 1 . . . 0.928 . . . . . . . . . . . 41 . . . . . . 1 . . 20104 1 77 2 . . . 8.521 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 78 1 . . . 0.869 . . . . . . . . . . . 40 . . . . . . 1 . . 20104 1 78 2 . . . 8.521 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 79 1 . . . 1.157 . . . . . . . . . . . 39 . . . . . . 1 . . 20104 1 79 2 . . . 7.962 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 80 1 . . . 2.038 . . . . . . . . . . . 37 . . . . . . 1 . . 20104 1 80 2 . . . 7.964 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 81 1 . . . 1.875 . . . . . . . . . . . 38 . . . . . . 1 . . 20104 1 81 2 . . . 7.963 . . . . . . . . . . . 35 . . . . . . 1 . . 20104 1 82 1 . . . 1.875 . . . . . . . . . . . 38 . . . . . . 1 . . 20104 1 82 2 . . . 8.522 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 83 1 . . . 1.789 . . . . . . . . . . . 68 . . . . . . 1 . . 20104 1 83 2 . . . 8.081 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 84 1 . . . 2.398 . . . . . . . . . . . 17 . . . . . . 1 . . 20104 1 84 2 . . . 7.821 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 85 1 . . . 0.849 . . . . . . . . . . . 30 . . . . . . 1 . . 20104 1 85 2 . . . 8.446 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 86 1 . . . 0.919 . . . . . . . . . . . 29 . . . . . . 1 . . 20104 1 86 2 . . . 8.448 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 87 1 . . . 0.92 . . . . . . . . . . . 29 . . . . . . 1 . . 20104 1 87 2 . . . 8.005 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 88 1 . . . 0.858 . . . . . . . . . . . 30 . . . . . . 1 . . 20104 1 88 2 . . . 8.002 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 89 1 . . . 1.054 . . . . . . . . . . . 54 . . . . . . 1 . . 20104 1 89 2 . . . 8.207 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 90 1 . . . 0.99 . . . . . . . . . . . 55 . . . . . . 1 . . 20104 1 90 2 . . . 8.207 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 91 1 . . . 1.056 . . . . . . . . . . . 54 . . . . . . 1 . . 20104 1 91 2 . . . 8.432 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 92 1 . . . 0.975 . . . . . . . . . . . 55 . . . . . . 1 . . 20104 1 92 2 . . . 8.43 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 93 1 . . . 1.645 . . . . . . . . . . . 33 . . . . . . 1 . . 20104 1 93 2 . . . 8.007 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 94 1 . . . 1.524 . . . . . . . . . . . 34 . . . . . . 1 . . 20104 1 94 2 . . . 8.007 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 95 1 . . . 1.9 . . . . . . . . . . . 23 . . . . . . 1 . . 20104 1 95 2 . . . 7.82 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 96 1 . . . 1.526 . . . . . . . . . . . 47 . . . . . . 1 . . 20104 1 96 2 . . . 8.445 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 97 1 . . . 0.911 . . . . . . . . . . . 24 . . . . . . 1 . . 20104 1 97 2 . . . 7.816 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 98 1 . . . 1.614 . . . . . . . . . . . 69 . . . . . . 1 . . 20104 1 98 2 . . . 8.081 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 99 1 . . . 1.661 . . . . . . . . . . . 74 . . . . . . 1 . . 20104 1 99 2 . . . 7.813 . . . . . . . . . . . 71 . . . . . . 1 . . 20104 1 100 1 . . . 0.923 . . . . . . . . . . . 70 . . . . . . 1 . . 20104 1 100 2 . . . 8.081 . . . . . . . . . . . 66 . . . . . . 1 . . 20104 1 101 1 . . . 2.879 . . . . . . . . . . . 65 . . . . . . 1 . . 20104 1 101 2 . . . 7.666 . . . . . . . . . . . 63 . . . . . . 1 . . 20104 1 102 1 . . . 7.001 . . . . . . . . . . . 64 . . . . . . 1 . . 20104 1 102 2 . . . 7.669 . . . . . . . . . . . 63 . . . . . . 1 . . 20104 1 103 1 . . . 4.247 . . . . . . . . . . . 49 . . . . . . 1 . . 20104 1 103 2 . . . 8.206 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 104 1 . . . 3.826 . . . . . . . . . . . 15 . . . . . . 1 . . 20104 1 104 2 . . . 8.433 . . . . . . . . . . . 25 . . . . . . 1 . . 20104 1 105 1 . . . 4.03 . . . . . . . . . . . 52 . . . . . . 1 . . 20104 1 105 2 . . . 8.44 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 106 1 . . . 0.875 . . . . . . . . . . . 40 . . . . . . 1 . . 20104 1 106 2 . . . 1.156 . . . . . . . . . . . 39 . . . . . . 1 . . 20104 1 107 1 . . . 0.931 . . . . . . . . . . . 41 . . . . . . 1 . . 20104 1 107 2 . . . 3.815 . . . . . . . . . . . 36 . . . . . . 1 . . 20104 1 108 1 . . . 0.872 . . . . . . . . . . . 40 . . . . . . 1 . . 20104 1 108 2 . . . 3.814 . . . . . . . . . . . 36 . . . . . . 1 . . 20104 1 109 1 . . . 1.477 . . . . . . . . . . . 44 . . . . . . 1 . . 20104 1 109 2 . . . 3.978 . . . . . . . . . . . 43 . . . . . . 1 . . 20104 1 110 1 . . . 1.533 . . . . . . . . . . . 47 . . . . . . 1 . . 20104 1 110 2 . . . 4.115 . . . . . . . . . . . 46 . . . . . . 1 . . 20104 1 111 1 . . . 1.893 . . . . . . . . . . . 23 . . . . . . 1 . . 20104 1 111 2 . . . 4.103 . . . . . . . . . . . 22 . . . . . . 1 . . 20104 1 112 1 . . . 1.871 . . . . . . . . . . . 38 . . . . . . 1 . . 20104 1 112 2 . . . 3.815 . . . . . . . . . . . 36 . . . . . . 1 . . 20104 1 113 1 . . . 1.155 . . . . . . . . . . . 39 . . . . . . 1 . . 20104 1 113 2 . . . 3.818 . . . . . . . . . . . 36 . . . . . . 1 . . 20104 1 114 1 . . . 1.155 . . . . . . . . . . . 39 . . . . . . 1 . . 20104 1 114 2 . . . 1.87 . . . . . . . . . . . 38 . . . . . . 1 . . 20104 1 115 1 . . . 1.155 . . . . . . . . . . . 39 . . . . . . 1 . . 20104 1 115 2 . . . 2.035 . . . . . . . . . . . 37 . . . . . . 1 . . 20104 1 116 1 . . . 1.054 . . . . . . . . . . . 54 . . . . . . 1 . . 20104 1 116 2 . . . 2.239 . . . . . . . . . . . 53 . . . . . . 1 . . 20104 1 117 1 . . . 0.991 . . . . . . . . . . . 55 . . . . . . 1 . . 20104 1 117 2 . . . 2.237 . . . . . . . . . . . 53 . . . . . . 1 . . 20104 1 118 1 . . . 0.929 . . . . . . . . . . . 41 . . . . . . 1 . . 20104 1 118 2 . . . 2.04 . . . . . . . . . . . 37 . . . . . . 1 . . 20104 1 119 1 . . . 0.866 . . . . . . . . . . . 40 . . . . . . 1 . . 20104 1 119 2 . . . 2.038 . . . . . . . . . . . 37 . . . . . . 1 . . 20104 1 120 1 . . . 3.815 . . . . . . . . . . . 15 . . . . . . 1 . . 20104 1 120 2 . . . 7.819 . . . . . . . . . . . 21 . . . . . . 1 . . 20104 1 121 1 . . . 8.003 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 121 2 . . . 8.522 . . . . . . . . . . . 42 . . . . . . 1 . . 20104 1 122 1 . . . 7.772 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 122 2 . . . 8.439 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 123 1 . . . 3.976 . . . . . . . . . . . 43 . . . . . . 1 . . 20104 1 123 2 . . . 8.204 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 124 1 . . . 4.114 . . . . . . . . . . . 46 . . . . . . 1 . . 20104 1 124 2 . . . 8.435 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 125 1 . . . 3.815 . . . . . . . . . . . 15 . . . . . . 1 . . 20104 1 125 2 . . . 8.003 . . . . . . . . . . . 31 . . . . . . 1 . . 20104 1 126 1 . . . 3.979 . . . . . . . . . . . 43 . . . . . . 1 . . 20104 1 126 2 . . . 8.432 . . . . . . . . . . . 56 . . . . . . 1 . . 20104 1 127 1 . . . 7.77 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 127 2 . . . 8.203 . . . . . . . . . . . 51 . . . . . . 1 . . 20104 1 128 1 . . . 7.771 . . . . . . . . . . . 48 . . . . . . 1 . . 20104 1 128 2 . . . 8.187 . . . . . . . . . . . 45 . . . . . . 1 . . 20104 1 129 1 . . . 3.976 . . . . . . . . . . . 43 . . . . . . 1 . . 20104 1 129 2 . . . 8.185 . . . . . . . . . . . 45 . . . . . . 1 . . 20104 1 130 1 . . . 3.927 . . . . . . . . . . . 57 . . . . . . 1 . . 20104 1 130 2 . . . 8.207 . . . . . . . . . . . 58 . . . . . . 1 . . 20104 1 131 1 . . . 4.264 . . . . . . . . . . . 67 . . . . . . 1 . . 20104 1 131 2 . . . 7.803 . . . . . . . . . . . 71 . . . . . . 1 . . 20104 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20104 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 200 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20104 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'torsion angle dynamics' . . . 20104 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20104 1 stop_ save_