data_50635 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50635 _Entry.Title ; NMR data of gallium binding peptide C3.15 (without gallium) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-09 _Entry.Accession_date 2020-12-09 _Entry.Last_release_date 2020-12-09 _Entry.Original_release_date 2020-12-09 _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 Alice Lanikova . . . . 50635 2 Lukas Zidek . . . . 50635 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CEITEC, Masaryk University' . 50635 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50635 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 50635 '1H chemical shifts' 80 50635 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 . . 2021-05-27 . original BMRB . 50635 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50633 'NMR data of gallium binding peptide M3 (without gallium)' 50635 BMRB 50634 'NMR data of gallium binding peptide M3 (with gallium)' 50635 BMRB 50636 'NMR data of gallium binding peptide C3.15 (with gallium)' 50635 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50635 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33876023 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi-scale simulation, quantum chemistry, NMR and ITC ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Phys. Chem. Chem. Phys.' _Citation.Journal_name_full 'Physical chemistry chemical physics : PCCP' _Citation.Journal_volume 23 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1463-9084 _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 8618 _Citation.Page_last 8632 _Citation.Year 2021 _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 Corey Taylor . . . . 50635 1 2 Nora Shonberger . . . . 50635 1 3 Alice Lanikova . . . . 50635 1 4 Michael Patzschke . . . . 50635 1 5 Bjorn Drobot . . . . 50635 1 6 Lukas Zidek . . . . 50635 1 7 Franziska Lederer . . . . 50635 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50635 _Assembly.ID 1 _Assembly.Name 'Gallium bound C3.15 peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _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 'C3.15 peptide' 1 $entity_1 . . yes native no no . . . 50635 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50635 _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 ; NYLPHQSSSPSRC ; _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 13 _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 . ASN . 50635 1 2 . TYR . 50635 1 3 . LEU . 50635 1 4 . PRO . 50635 1 5 . HIS . 50635 1 6 . GLN . 50635 1 7 . SER . 50635 1 8 . SER . 50635 1 9 . SER . 50635 1 10 . PRO . 50635 1 11 . SER . 50635 1 12 . ARG . 50635 1 13 . CYS . 50635 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 . ASN 1 1 50635 1 . TYR 2 2 50635 1 . LEU 3 3 50635 1 . PRO 4 4 50635 1 . HIS 5 5 50635 1 . GLN 6 6 50635 1 . SER 7 7 50635 1 . SER 8 8 50635 1 . SER 9 9 50635 1 . PRO 10 10 50635 1 . SER 11 11 50635 1 . ARG 12 12 50635 1 . CYS 13 13 50635 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 50635 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50635 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 50635 _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' . . . . . . . . . . . . . . . . 50635 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50635 _Sample.ID 1 _Sample.Name 'Gallium free C3.15 peptide' _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 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50635 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50635 1 3 TFA 'natural abundance' . . . . . . 0.5 . . mM . . . . 50635 1 4 peptide 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 50635 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50635 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 50635 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'RT conditions' _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 . pH 50635 1 pressure 1 . atm 50635 1 temperature 298 . K 50635 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50635 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50635 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50635 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50635 2 'data analysis' . 50635 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50635 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50635 3 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 50635 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz NMR spectrometer Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50635 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '850 MHz NMR spectrometer Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50635 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name '950 MHz NMR spectrometer Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 50635 _Experiment_list.ID 1 _Experiment_list.Details 'The NOESY spectrum was recorded in two separate experiments and added during processing.' 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' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50635 1 2 '2D 1H-1H NOESY' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50635 1 3 '2D 1H-1H TOCSY' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50635 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-13C HSQC' hsqc.ser . 'Time-domain (raw spectral data)' . . 50635 1 2 '2D 1H-1H NOESY' noesy_1.ser . 'Time-domain (raw spectral data)' . . 50635 1 2 '2D 1H-1H NOESY' noesy_2.ser . 'Time-domain (raw spectral data)' . . 50635 1 3 '2D 1H-1H TOCSY' tocsy.ser . 'Time-domain (raw spectral data)' . . 50635 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 50635 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name C3.15_reference _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 C 13 DSS 'methyl carbon' . . . . ppm 0 internal indirect 1 . . . . . 50635 1 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . 50635 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 50635 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Gallium free C3.15 peptide chemical shifts' _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 ; Only chemical shifts of the major form are reported, the minor form is briefly discussed in the publication but the analysis was done considering only the major form. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 50635 1 2 '2D 1H-1H NOESY' . . . 50635 1 3 '2D 1H-1H TOCSY' . . . 50635 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 . . 50635 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 ASN HA H 1 4.314 0.006 . 1 . . . . . 1 ASN HA . 50635 1 2 . 1 . 1 1 1 ASN HB2 H 1 2.888 0.008 . 2 . . . . . 1 ASN HB2 . 50635 1 3 . 1 . 1 1 1 ASN HB3 H 1 2.953 0.006 . 2 . . . . . 1 ASN HB3 . 50635 1 4 . 1 . 1 1 1 ASN HD21 H 1 6.994 0.002 . 2 . . . . . 1 ASN HD21 . 50635 1 5 . 1 . 1 1 1 ASN HD22 H 1 7.684 0.002 . 2 . . . . . 1 ASN HD22 . 50635 1 6 . 1 . 1 1 1 ASN CB C 13 37.847 0.025 . 1 . . . . . 1 ASN CB . 50635 1 7 . 1 . 1 2 2 TYR H H 1 8.612 0.002 . 1 . . . . . 2 TYR H . 50635 1 8 . 1 . 1 2 2 TYR HA H 1 4.642 0.005 . 1 . . . . . 2 TYR HA . 50635 1 9 . 1 . 1 2 2 TYR HB2 H 1 2.988 0.004 . 2 . . . . . 2 TYR HB2 . 50635 1 10 . 1 . 1 2 2 TYR HB3 H 1 2.988 0.004 . 2 . . . . . 2 TYR HB3 . 50635 1 11 . 1 . 1 2 2 TYR HD1 H 1 7.126 0.005 . 3 . . . . . 2 TYR HD1 . 50635 1 12 . 1 . 1 2 2 TYR HD2 H 1 7.126 0.005 . 3 . . . . . 2 TYR HD2 . 50635 1 13 . 1 . 1 2 2 TYR HE1 H 1 6.822 0.006 . 3 . . . . . 2 TYR HE1 . 50635 1 14 . 1 . 1 2 2 TYR HE2 H 1 6.822 0.006 . 3 . . . . . 2 TYR HE2 . 50635 1 15 . 1 . 1 2 2 TYR CB C 13 38.931 0.006 . 1 . . . . . 2 TYR CB . 50635 1 16 . 1 . 1 3 3 LEU H H 1 8.145 0.002 . 1 . . . . . 3 LEU H . 50635 1 17 . 1 . 1 3 3 LEU HA H 1 4.577 0.004 . 1 . . . . . 3 LEU HA . 50635 1 18 . 1 . 1 3 3 LEU HB2 H 1 1.476 0.032 . 2 . . . . . 3 LEU HB2 . 50635 1 19 . 1 . 1 3 3 LEU HB3 H 1 1.476 0.032 . 2 . . . . . 3 LEU HB3 . 50635 1 20 . 1 . 1 3 3 LEU HG H 1 1.529 0.013 . 1 . . . . . 3 LEU HG . 50635 1 21 . 1 . 1 3 3 LEU HD11 H 1 0.881 0.003 . 2 . . . . . 3 LEU MD1 . 50635 1 22 . 1 . 1 3 3 LEU HD12 H 1 0.881 0.003 . 2 . . . . . 3 LEU MD1 . 50635 1 23 . 1 . 1 3 3 LEU HD13 H 1 0.881 0.003 . 2 . . . . . 3 LEU MD1 . 50635 1 24 . 1 . 1 3 3 LEU HD21 H 1 0.909 0.008 . 2 . . . . . 3 LEU MD2 . 50635 1 25 . 1 . 1 3 3 LEU HD22 H 1 0.909 0.008 . 2 . . . . . 3 LEU MD2 . 50635 1 26 . 1 . 1 3 3 LEU HD23 H 1 0.909 0.008 . 2 . . . . . 3 LEU MD2 . 50635 1 27 . 1 . 1 3 3 LEU CB C 13 42.337 0.006 . 1 . . . . . 3 LEU CB . 50635 1 28 . 1 . 1 3 3 LEU CG C 13 26.921 0.013 . 1 . . . . . 3 LEU CG . 50635 1 29 . 1 . 1 3 3 LEU CD1 C 13 23.655 0.007 . 2 . . . . . 3 LEU CD1 . 50635 1 30 . 1 . 1 3 3 LEU CD2 C 13 25.183 0.005 . 2 . . . . . 3 LEU CD2 . 50635 1 31 . 1 . 1 4 4 PRO HA H 1 4.298 0.004 . 1 . . . . . 4 PRO HA . 50635 1 32 . 1 . 1 4 4 PRO HB2 H 1 1.803 0.003 . 2 . . . . . 4 PRO HB2 . 50635 1 33 . 1 . 1 4 4 PRO HB3 H 1 2.258 0.004 . 2 . . . . . 4 PRO HB3 . 50635 1 34 . 1 . 1 4 4 PRO HG2 H 1 1.972 0.004 . 2 . . . . . 4 PRO HG2 . 50635 1 35 . 1 . 1 4 4 PRO HG3 H 1 1.972 0.004 . 2 . . . . . 4 PRO HG3 . 50635 1 36 . 1 . 1 4 4 PRO HD2 H 1 3.588 0.005 . 2 . . . . . 4 PRO HD2 . 50635 1 37 . 1 . 1 4 4 PRO HD3 H 1 3.588 0.005 . 2 . . . . . 4 PRO HD3 . 50635 1 38 . 1 . 1 4 4 PRO CB C 13 32.144 0.005 . 1 . . . . . 4 PRO CB . 50635 1 39 . 1 . 1 4 4 PRO CG C 13 27.317 0.008 . 1 . . . . . 4 PRO CG . 50635 1 40 . 1 . 1 4 4 PRO CD C 13 50.546 0.007 . 1 . . . . . 4 PRO CD . 50635 1 41 . 1 . 1 5 5 HIS H H 1 8.540 0.004 . 1 . . . . . 5 HIS H . 50635 1 42 . 1 . 1 5 5 HIS HA H 1 4.637 0.004 . 1 . . . . . 5 HIS HA . 50635 1 43 . 1 . 1 5 5 HIS HB2 H 1 3.235 0.006 . 2 . . . . . 5 HIS HB2 . 50635 1 44 . 1 . 1 5 5 HIS HB3 H 1 3.272 0.009 . 2 . . . . . 5 HIS HB3 . 50635 1 45 . 1 . 1 5 5 HIS HD2 H 1 7.313 0.006 . 1 . . . . . 5 HIS HD2 . 50635 1 46 . 1 . 1 5 5 HIS HE1 H 1 8.609 0.000 . 1 . . . . . 5 HIS HE1 . 50635 1 47 . 1 . 1 5 5 HIS CB C 13 28.884 0.025 . 1 . . . . . 5 HIS CB . 50635 1 48 . 1 . 1 6 6 GLN H H 1 8.409 0.005 . 1 . . . . . 6 GLN H . 50635 1 49 . 1 . 1 6 6 GLN HA H 1 4.393 0.004 . 1 . . . . . 6 GLN HA . 50635 1 50 . 1 . 1 6 6 GLN HB2 H 1 1.989 0.005 . 2 . . . . . 6 GLN HB2 . 50635 1 51 . 1 . 1 6 6 GLN HB3 H 1 2.110 0.005 . 2 . . . . . 6 GLN HB3 . 50635 1 52 . 1 . 1 6 6 GLN HG2 H 1 2.354 0.005 . 2 . . . . . 6 GLN HG2 . 50635 1 53 . 1 . 1 6 6 GLN HG3 H 1 2.354 0.005 . 2 . . . . . 6 GLN HG3 . 50635 1 54 . 1 . 1 6 6 GLN HE21 H 1 6.879 0.001 . 2 . . . . . 6 GLN HE21 . 50635 1 55 . 1 . 1 6 6 GLN HE22 H 1 7.534 0.001 . 2 . . . . . 6 GLN HE22 . 50635 1 56 . 1 . 1 6 6 GLN CB C 13 29.779 0.009 . 1 . . . . . 6 GLN CB . 50635 1 57 . 1 . 1 6 6 GLN CG C 13 33.793 0.009 . 1 . . . . . 6 GLN CG . 50635 1 58 . 1 . 1 7 7 SER H H 1 8.509 0.002 . 1 . . . . . 7 SER H . 50635 1 59 . 1 . 1 7 7 SER HA H 1 4.495 0.003 . 1 . . . . . 7 SER HA . 50635 1 60 . 1 . 1 7 7 SER HB2 H 1 3.876 0.003 . 2 . . . . . 7 SER HB2 . 50635 1 61 . 1 . 1 7 7 SER HB3 H 1 3.917 0.006 . 2 . . . . . 7 SER HB3 . 50635 1 62 . 1 . 1 7 7 SER CB C 13 63.929 0.006 . 1 . . . . . 7 SER CB . 50635 1 63 . 1 . 1 8 8 SER H H 1 8.393 0.002 . 1 . . . . . 8 SER H . 50635 1 64 . 1 . 1 8 8 SER HA H 1 4.521 0.005 . 1 . . . . . 8 SER HA . 50635 1 65 . 1 . 1 8 8 SER HB2 H 1 3.894 0.006 . 2 . . . . . 8 SER HB2 . 50635 1 66 . 1 . 1 8 8 SER HB3 H 1 3.894 0.006 . 2 . . . . . 8 SER HB3 . 50635 1 67 . 1 . 1 8 8 SER CB C 13 63.929 0.009 . 1 . . . . . 8 SER CB . 50635 1 68 . 1 . 1 9 9 SER H H 1 8.330 0.002 . 1 . . . . . 9 SER H . 50635 1 69 . 1 . 1 9 9 SER HA H 1 4.794 0.008 . 1 . . . . . 9 SER HA . 50635 1 70 . 1 . 1 9 9 SER HB2 H 1 3.829 0.007 . 2 . . . . . 9 SER HB2 . 50635 1 71 . 1 . 1 9 9 SER HB3 H 1 3.874 0.003 . 2 . . . . . 9 SER HB3 . 50635 1 72 . 1 . 1 9 9 SER CB C 13 63.483 0.009 . 1 . . . . . 9 SER CB . 50635 1 73 . 1 . 1 10 10 PRO HA H 1 4.483 0.003 . 1 . . . . . 10 PRO HA . 50635 1 74 . 1 . 1 10 10 PRO HB2 H 1 1.948 0.007 . 2 . . . . . 10 PRO HB2 . 50635 1 75 . 1 . 1 10 10 PRO HB3 H 1 2.321 0.005 . 2 . . . . . 10 PRO HB3 . 50635 1 76 . 1 . 1 10 10 PRO HG2 H 1 2.027 0.007 . 2 . . . . . 10 PRO HG2 . 50635 1 77 . 1 . 1 10 10 PRO HG3 H 1 2.027 0.007 . 2 . . . . . 10 PRO HG3 . 50635 1 78 . 1 . 1 10 10 PRO HD2 H 1 3.732 0.006 . 2 . . . . . 10 PRO HD2 . 50635 1 79 . 1 . 1 10 10 PRO HD3 H 1 3.822 0.007 . 2 . . . . . 10 PRO HD3 . 50635 1 80 . 1 . 1 10 10 PRO CB C 13 32.206 0.008 . 1 . . . . . 10 PRO CB . 50635 1 81 . 1 . 1 10 10 PRO CG C 13 27.377 0.006 . 1 . . . . . 10 PRO CG . 50635 1 82 . 1 . 1 10 10 PRO CD C 13 50.843 0.009 . 1 . . . . . 10 PRO CD . 50635 1 83 . 1 . 1 11 11 SER H H 1 8.386 0.002 . 1 . . . . . 11 SER H . 50635 1 84 . 1 . 1 11 11 SER HB2 H 1 3.874 0.002 . 2 . . . . . 11 SER HB2 . 50635 1 85 . 1 . 1 11 11 SER HB3 H 1 3.874 0.002 . 2 . . . . . 11 SER HB3 . 50635 1 86 . 1 . 1 11 11 SER CB C 13 63.920 0.000 . 1 . . . . . 11 SER CB . 50635 1 87 . 1 . 1 12 12 ARG H H 1 8.392 0.012 . 1 . . . . . 12 ARG H . 50635 1 88 . 1 . 1 12 12 ARG HA H 1 4.426 0.007 . 1 . . . . . 12 ARG HA . 50635 1 89 . 1 . 1 12 12 ARG HB2 H 1 1.794 0.005 . 2 . . . . . 12 ARG HB2 . 50635 1 90 . 1 . 1 12 12 ARG HB3 H 1 1.934 0.005 . 2 . . . . . 12 ARG HB3 . 50635 1 91 . 1 . 1 12 12 ARG HG2 H 1 1.654 0.007 . 2 . . . . . 12 ARG HG2 . 50635 1 92 . 1 . 1 12 12 ARG HG3 H 1 1.654 0.007 . 2 . . . . . 12 ARG HG3 . 50635 1 93 . 1 . 1 12 12 ARG HD2 H 1 3.215 0.008 . 2 . . . . . 12 ARG HD2 . 50635 1 94 . 1 . 1 12 12 ARG HD3 H 1 3.215 0.008 . 2 . . . . . 12 ARG HD3 . 50635 1 95 . 1 . 1 12 12 ARG HE H 1 7.192 0.005 . 1 . . . . . 12 ARG HE . 50635 1 96 . 1 . 1 12 12 ARG CB C 13 30.922 0.049 . 1 . . . . . 12 ARG CB . 50635 1 97 . 1 . 1 12 12 ARG CG C 13 27.127 0.021 . 1 . . . . . 12 ARG CG . 50635 1 98 . 1 . 1 12 12 ARG CD C 13 43.397 0.001 . 1 . . . . . 12 ARG CD . 50635 1 99 . 1 . 1 13 13 CYS H H 1 8.070 0.003 . 1 . . . . . 13 CYS H . 50635 1 100 . 1 . 1 13 13 CYS HA H 1 4.476 0.005 . 1 . . . . . 13 CYS HA . 50635 1 101 . 1 . 1 13 13 CYS HB2 H 1 2.983 0.004 . 2 . . . . . 13 CYS HB2 . 50635 1 102 . 1 . 1 13 13 CYS HB3 H 1 3.250 0.005 . 2 . . . . . 13 CYS HB3 . 50635 1 103 . 1 . 1 13 13 CYS CB C 13 42.662 0.024 . 1 . . . . . 13 CYS CB . 50635 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 50635 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Acquisition parameters 1H-13C HSQC' _Other_data_type_list.Definition . _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 'Acquisition parameters from TopSpin' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; ##TITLE= Parameter file, TOPSPIN Version 3.2 ##JCAMPDX= 5.0 ##DATATYPE= Parameter Values ##NPOINTS= 22 $$ modification sequence number ##ORIGIN= Bruker BioSpin GmbH ##OWNER= severine $$ 2019-11-02 20:05:12.955 +0100 severine@nmr850.ncbr.muni.cz $$ /d1/data/PSD/nmr/Ga_peptides/41/acqus $$ process /opt/topspin3.2/prog/mod/shimcntl ##$ACQT0= 1000000 ##$AMP= (0..31) 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 ##$AMPCOIL= (0..19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$ANAVPT= -1 ##$AQSEQ= 0 ##$AQ_mod= 3 ##$AUNM= ##$AUTOPOS= <> ##$BF1= 850.28 ##$BF2= 850.28 ##$BF3= 213.803076 ##$BF4= 850.28 ##$BF5= 850.28 ##$BF6= 850.28 ##$BF7= 850.28 ##$BF8= 850.28 ##$BYTORDA= 0 ##$CAGPARS= (0..11) 0 0 0 0 0 0 0 0 0 0 0 0 ##$CFDGTYP= 0 ##$CFRGTYP= 9 ##$CHEMSTR= ##$CNST= (0..63) 1 1 1 1 145 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$CPDPRG= (0..8) <> <> <> <> <> <> <> <> ##$D= (0..63) 3e-06 1.2 0 0 0 0 0 0 0 0 0 0.03 2e-05 0 0 0 0.0002 0 0 0 0 0 0 0 0 0 0.001724138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$DATE= 1572636713 ##$DE= 10 ##$DECBNUC= ##$DECIM= 1472 ##$DECNUC= ##$DECSTAT= 4 ##$DIGMOD= 1 ##$DIGTYP= 12 ##$DQDMODE= 0 ##$DR= 22 ##$DS= 32 ##$DSPFIRM= 0 ##$DSPFVS= 20 ##$DTYPA= 0 ##$EXP= ##$F1LIST= ##$F2LIST= ##$F3LIST= ##$FCUCHAN= (0..9) 0 2 0 1 0 0 0 0 0 0 ##$FL1= 0 ##$FL2= 0 ##$FL3= 0 ##$FL4= 0 ##$FOV= 0 ##$FQ1LIST= <> ##$FQ2LIST= <> ##$FQ3LIST= <> ##$FQ4LIST= <> ##$FQ5LIST= <> ##$FQ6LIST= <> ##$FQ7LIST= <> ##$FQ8LIST= <> ##$FRQLO3= 28505 ##$FRQLO3N= 2 ##$FS= (0..7) 83 83 83 83 83 83 83 83 ##$FTLPGN= 0 ##$FW= 125000 ##$FnILOOP= 0 ##$FnMODE= 0 ##$FnTYPE= 0 ##$GPNAM= (0..31) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$GPX= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPY= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPZ= (0..31) 0 0 0 50 80 30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GRDPROG= ##$GRPDLY= 67.984130859375 ##$HDDUTY= 20 ##$HDRATE= 1 ##$HGAIN= (0..3) 0 0 0 0 ##$HL1= 0 ##$HL2= 0 ##$HL3= 0 ##$HL4= 0 ##$HOLDER= 0 ##$HPMOD= (0..7) 0 0 0 0 0 0 0 0 ##$HPPRGN= 0 ##$IN= (0..63) 2.92e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INF= (0..7) 0 58.4 0 0 0 0 0 0 ##$INP= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INSTRUM= ##$L= (0..31) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$LFILTER= 77 ##$LGAIN= -5.18212223052979 ##$LINPSTP= 0 ##$LOCKED= yes ##$LOCKFLD= 5095 ##$LOCKGN= 105.681098937988 ##$LOCKPOW= -18 ##$LOCKPPM= 4.69999980926514 ##$LOCNUC= <2H> ##$LOCPHAS= 20.7355 ##$LOCSHFT= yes ##$LOCSW= 0 ##$LTIME= 0.35486900806427 ##$MASR= 4200 ##$MASRLST= ##$MULEXPNO= (0..15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$NBL= 1 ##$NC= -6 ##$NLOGCH= 4 ##$NOVFLW= 0 ##$NS= 128 ##$NUC1= <1H> ##$NUC2= ##$NUC3= <13C> ##$NUC4= ##$NUC5= ##$NUC6= ##$NUC7= ##$NUC8= ##$NUCLEUS= ##$NUSLIST= ##$NusAMOUNT= 25 ##$NusFPNZ= no ##$NusJSP= 0 ##$NusSEED= 54321 ##$NusT2= 1 ##$NusTD= 0 ##$O1= 3995 ##$O2= 0 ##$O3= 8552.12304000474 ##$O4= 0 ##$O5= 3996.32 ##$O6= 3996.32 ##$O7= 3996.32 ##$O8= 3996.32 ##$OVERFLW= 0 ##$P= (0..63) 13.35 14.28 28.56 0 0 13.2 20 40 0 0 0 1000 2000 0 0 0 500 2500 100000 600 0 11.5 23 0 0 25 80 13.35 0 4000 0 0 0 226 0 0 0 0 0 1694 565 1553 988 1200 141 0 0 0 0 70588 4235 455 1059 0 0 918 1500 741 0 0 0 0 100 0 ##$PACOIL= (0..15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PAPS= 0 ##$PARMODE= 1 ##$PCPD= (0..9) 0 80 0 45 0 0 0 0 0 0 ##$PEXSEL= (0..9) 1 1 1 1 1 1 1 1 1 1 ##$PHCOR= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PHLIST= <> ##$PHP= 1 ##$PH_ref= 0 ##$PL= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$PLSTEP= 0.1 ##$PLSTRT= -6 ##$PLW= (0..63) 0 18 0 128 0 0 0 0 0 0.00012832 8.02 0.75929 0 0 0 0 8.3595 0 18 0.50125 0 1.3924 0 0 0 0 1.6928 27.085 0 0 0 0 5.1328e-06 0 0.21287 0 27.085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PLWMAX= (0..7) 69.5 0 419.6 0 0 0 0 0 ##$POWMOD= 0 ##$PQPHASE= 0 ##$PQSCALE= 1 ##$PR= 1 ##$PRECHAN= (0..15) -1 5 0 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$PRGAIN= 0 ##$PROBHD= <5 mm CPQCI 1H-31P/13C/15N/D Z-GRD Z115547/0005 > ##$PULPROG= ##$PW= 0 ##$PYNM= <> ##$QNP= 0 ##$RD= 0 ##$RECCHAN= (0..15) 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RECPH= 0 ##$RECPRE= (0..15) -1 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$RECPRFX= (0..15) 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RECSEL= (0..15) 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RG= 173.66 ##$RO= 0 ##$ROUTWD1= (0..23) 0 512 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$ROUTWD2= (0..23) 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RSEL= (0..15) 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$S= (0..7) 83 83 83 83 83 83 83 83 ##$SELREC= (0..9) 0 0 0 0 0 0 0 0 0 0 ##$SFO1= 850.283995 ##$SFO2= 850.28 ##$SFO3= 213.81162812304 ##$SFO4= 850.28 ##$SFO5= 850.28399632 ##$SFO6= 850.28399632 ##$SFO7= 850.28399632 ##$SFO8= 850.28399632 ##$SOLVENT= ##$SOLVOLD= ##$SP= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$SPECTR= 0 ##$SPINCNT= 0 ##$SPNAM= (0..63) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$SPOAL= (0..63) 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 1 1 0.5 1 0.5 0 1 0 0.5 0.5 0.5 0.5 0 0.5 1 0 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ##$SPOFFS= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPPEX= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPW= (0..63) 0 0.00963829 0 0 0 0 0 0 0 0 0 0.00057814 0 0 0 0 0 0 0 0 0 0 0.011447 0.12719 0.88025 0.085123 2.0638 0.085123 0.59812 0.59812 10.327 0 1.5203e-05 0 5.08 9.731 111.54 111.54 1.5034 4.1383 8.495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SUBNAM= (0..9) <> <> <> <> <> <> <> <> <> <> ##$SW= 15.979315854039 ##$SWIBOX= (0..19) 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SW_h= 13586.9565217391 ##$SWfinal= 0 ##$TD= 2048 ##$TD0= 1 ##$TE= 299.6005 ##$TE1= 299.6005 ##$TE2= 0 ##$TE3= 0 ##$TE4= 0 ##$TEG= 300 ##$TE_PIDX= 1 ##$TE_STAB= (0..9) 2 2 0 0 0 0 0 0 0 0 ##$TL= (0..7) 120 120 120 120 120 120 120 120 ##$TUNHIN= 0 ##$TUNHOUT= 0 ##$TUNXOUT= 0 ##$USERA1= <> ##$USERA2= <> ##$USERA3= <> ##$USERA4= <> ##$USERA5= <> ##$V9= 5 ##$VALIST= <> ##$VCLIST= <> ##$VD= 0 ##$VDLIST= <> ##$VPLIST= <> ##$VTLIST= <> ##$WBST= 1024 ##$WBSW= 20 ##$XGAIN= (0..3) 0 0 0 0 ##$XL= 0 ##$YL= 0 ##$YMAX_a= 89500 ##$YMIN_a= -82972 ##$ZGOPTNS= <> ##$ZL1= 120 ##$ZL2= 120 ##$ZL3= 120 ##$ZL4= 120 ##END= ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-13C HSQC' . . . 50635 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 3 $software_3 . . 50635 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 50635 _Other_data_type_list.ID 2 _Other_data_type_list.Name 'Acquisition parameters 1H-1H TOCSY' _Other_data_type_list.Definition . _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 'Acquisition parameters from TopSpin' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; ##TITLE= Parameter file, TOPSPIN Version 3.2 ##JCAMPDX= 5.0 ##DATATYPE= Parameter Values ##NPOINTS= 11 $$ modification sequence number ##ORIGIN= Bruker BioSpin GmbH ##OWNER= lzidek $$ 2019-10-19 05:58:16.321 +0200 lzidek@nmr600.ncbr.muni.cz $$ /d1/data/PSD/nmr/Ga_peptides/20/acqus $$ process /opt/topspin3.2/prog/mod/shimcntl ##$ACQT0= 0 ##$AMP= (0..31) 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 ##$AMPCOIL= (0..19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$ANAVPT= -1 ##$AQSEQ= 0 ##$AQ_mod= 3 ##$AUNM= ##$AUTOPOS= <> ##$BF1= 600.05 ##$BF2= 600.05 ##$BF3= 600.05 ##$BF4= 600.05 ##$BF5= 600.05 ##$BF6= 600.05 ##$BF7= 600.05 ##$BF8= 600.05 ##$BYTORDA= 0 ##$CAGPARS= (0..11) 0 0 0 0 0 0 0 0 0 0 0 0 ##$CFDGTYP= 0 ##$CFRGTYP= 9 ##$CHEMSTR= ##$CNST= (0..63) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$CPDPRG= (0..8) <> <> <> <> <> <> <> <> <> ##$D= (0..63) 6.459616e-05 2 0 0 0 0 0 0 0 0.08 0 0.03 2e-05 4e-06 0 0 0.0002 0 0 0.000104 1e-05 1e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$DATE= 1571409484 ##$DE= 10 ##$DECBNUC= ##$DECIM= 2080 ##$DECNUC= ##$DECSTAT= 4 ##$DIGMOD= 1 ##$DIGTYP= 12 ##$DQDMODE= 0 ##$DR= 22 ##$DS= 16 ##$DSPFIRM= 0 ##$DSPFVS= 20 ##$DTYPA= 0 ##$EXP= ##$F1LIST= <> ##$F2LIST= <> ##$F3LIST= <> ##$FCUCHAN= (0..9) 0 2 0 0 0 0 0 0 0 0 ##$FL1= 90 ##$FL2= 90 ##$FL3= 90 ##$FL4= 90 ##$FOV= 20 ##$FQ1LIST= <> ##$FQ2LIST= <> ##$FQ3LIST= <> ##$FQ4LIST= <> ##$FQ5LIST= <> ##$FQ6LIST= <> ##$FQ7LIST= <> ##$FQ8LIST= <> ##$FRQLO3= 15539.375 ##$FRQLO3N= 2 ##$FS= (0..7) 83 83 83 83 83 83 83 83 ##$FTLPGN= 0 ##$FW= 125000 ##$FnMODE= 0 ##$FnTYPE= 0 ##$GPNAM= (0..31) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$GPX= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPY= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPZ= (0..31) 0 30 30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GRDPROG= ##$GRPDLY= 67.9842071533203 ##$HDDUTY= 20 ##$HDRATE= 1 ##$HGAIN= (0..3) 0 0 0 0 ##$HL1= 256 ##$HL2= 90 ##$HL3= 14 ##$HL4= 90 ##$HOLDER= 0 ##$HPMOD= (0..7) 0 0 0 0 0 0 0 0 ##$HPPRGN= 0 ##$IN= (0..63) 0.0001666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INF= (0..7) 0 166.6 0 0 0 0 0 0 ##$INP= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INSTRUM= ##$L= (0..31) 1 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$LFILTER= 72 ##$LGAIN= -5.83444786071777 ##$LINPSTP= 0 ##$LOCKED= yes ##$LOCKFLD= 5215 ##$LOCKGN= 106.428421020508 ##$LOCKPOW= -18 ##$LOCKPPM= 4.69999980926514 ##$LOCNUC= <2H> ##$LOCPHAS= 62.63521 ##$LOCSHFT= yes ##$LOCSW= 0 ##$LTIME= 0.370954006910324 ##$MASR= 4200 ##$MASRLST= ##$MULEXPNO= (0..15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$NBL= 1 ##$NC= -6 ##$NLOGCH= 1 ##$NOVFLW= 0 ##$NS= 40 ##$NUC1= <1H> ##$NUC2= ##$NUC3= ##$NUC4= ##$NUC5= ##$NUC6= ##$NUC7= ##$NUC8= ##$NUCLEUS= ##$NUSLIST= ##$NusAMOUNT= 25 ##$NusFPNZ= no ##$NusJSP= 0 ##$NusSEED= 54321 ##$NusT2= 1 ##$NusTD= 0 ##$O1= 2820 ##$O2= 2820.23499994466 ##$O3= 2820.23499994466 ##$O4= 2820.23499994466 ##$O5= 2820.23499994466 ##$O6= 2820.23499994466 ##$O7= 2820.23499994466 ##$O8= 2820.23499994466 ##$OVERFLW= 0 ##$P= (0..63) 14.69 14.69 28.6 0 0 17.16 26 52 20000 0 0 80000 80000 1000 0 0 1000 2500 100000 600 0 0 0 0 0 84 100000 14.69 0 1000 0 0 20000 0 0 0 0 0 0 0 2000 0 0 0 200 0 80000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PACOIL= (0..15) 1 0 0 0 5 2 3 4 0 0 0 0 0 0 0 0 ##$PAPS= 0 ##$PARMODE= 1 ##$PCPD= (0..9) 0 70 0 0 0 0 0 0 0 0 ##$PEXSEL= (0..9) 1 1 1 1 1 1 1 1 1 1 ##$PHCOR= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PHLIST= <> ##$PHP= 1 ##$PH_ref= 0 ##$PL= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$PLSTEP= 0.1 ##$PLSTRT= -6 ##$PLW= (0..63) 0 8.7 0 0 0 0 0 0 0 7.1163e-05 2.779713 0.21964 0 0 0 0 0 0 8.7 0.36307 0 0 0 0 0 0 0 1.0085 0 2.6318 0 0 2.8465e-06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PLWMAX= (0..7) 64.7 0 0 0 0 0 0 0 ##$POWMOD= 0 ##$PQPHASE= 0 ##$PQSCALE= 1 ##$PR= 1 ##$PRECHAN= (0..15) -1 5 0 4 6 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$PRGAIN= 0 ##$PROBHD= <5 mm CPQCI 1H-31P/13C/15N/D Z-GRD Z122656/0004 > ##$PULPROG= ##$PW= 0 ##$PYNM= <> ##$QNP= 0 ##$RD= 0 ##$RECCHAN= (0..15) 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RECPH= 0 ##$RECPRE= (0..15) -1 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$RECPRFX= (0..15) -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$RECSEL= (0..15) 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RG= 128 ##$RO= 0 ##$ROUTWD1= (0..23) 0 512 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ##$ROUTWD2= (0..23) 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 ##$RSEL= (0..15) 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$S= (0..7) 83 83 83 83 83 83 83 83 ##$SELREC= (0..9) 0 0 0 0 0 0 0 0 0 0 ##$SFO1= 600.05282 ##$SFO2= 600.052820235 ##$SFO3= 600.052820235 ##$SFO4= 600.052820235 ##$SFO5= 600.052820235 ##$SFO6= 600.052820235 ##$SFO7= 600.052820235 ##$SFO8= 600.052820235 ##$SOLVENT= ##$SOLVOLD= ##$SP= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$SPECTR= 0 ##$SPINCNT= 0 ##$SPNAM= (0..63) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$SPOAL= (0..63) 0.5 1 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 1 1 1 1 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ##$SPOFFS= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPPEX= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPW= (0..63) 0 1.4769e-05 6.564e-06 0 0 0.0017791 7.1163e-05 0 1.7791e-07 0 0.0017791 0.0017791 0 0 0 0 0 0 0 1.047802e-05 1.628775e-05 7.605225e-06 4.101435e-05 0 0 0 0 0 0 0.067955 2.8465 0 0 0 6.564e-06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SUBNAM= (0..9) <> <> <> <> <> <> <> <> <> <> ##$SW= 16.0242303592284 ##$SWIBOX= (0..19) 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SW_h= 9615.38461538462 ##$SWfinal= 0 ##$TD= 4096 ##$TD0= 1 ##$TE= 299.9006 ##$TE1= 299.9006 ##$TE2= 0 ##$TE3= 0 ##$TE4= 0 ##$TEG= 300 ##$TE_PIDX= 1 ##$TE_STAB= (0..9) 2 2 0 0 0 0 0 0 0 0 ##$TL= (0..7) 120 120 120 120 120 120 120 120 ##$TUNHIN= 0 ##$TUNHOUT= 0 ##$TUNXOUT= 0 ##$USERA1= <> ##$USERA2= <> ##$USERA3= <> ##$USERA4= <> ##$USERA5= <> ##$V9= 5 ##$VALIST= <> ##$VCLIST= <> ##$VD= 0 ##$VDLIST= <> ##$VPLIST= <> ##$VTLIST= <> ##$WBST= 1024 ##$WBSW= 4 ##$XGAIN= (0..3) 0 0 0 0 ##$XL= 0 ##$YL= 0 ##$YMAX_a= 309279 ##$YMIN_a= -285139 ##$ZGOPTNS= <> ##$ZL1= 120 ##$ZL2= 120 ##$ZL3= 120 ##$ZL4= 120 ##END= ; 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 3 '2D 1H-1H TOCSY' . . . 50635 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 3 $software_3 . . 50635 2 stop_ save_ save_other_data_types_3 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_3 _Other_data_type_list.Entry_ID 50635 _Other_data_type_list.ID 3 _Other_data_type_list.Name 'Acquisition parameters 1H-1H NOESY' _Other_data_type_list.Definition . _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 'Acquisition parameters from TopSpin' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; ##TITLE= Parameter file, TopSpin 3.6.2 ##JCAMPDX= 5.0 ##DATATYPE= Parameter Values ##NPOINTS= 11 $$ modification sequence number ##ORIGIN= Bruker BioSpin GmbH ##OWNER= kada $$ 2020-02-14 12:14:38.726 +0100 kada@nmr950.ncbr.muni.cz $$ /d1/data/PSD/nmr/Ga_peptides/20/acqus $$ process /opt/topspin3.6/prog/mod/go4 ##$ACQT0= 0 ##$AMP= (0..31) 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 ##$AMPCOIL= (0..19) -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$ANAVPT= -1 ##$AQSEQ= 0 ##$AQ_mod= 3 ##$AUNM= ##$AUTOPOS= <> ##$BF1= 950.33 ##$BF2= 950.33 ##$BF3= 950.33 ##$BF4= 950.33 ##$BF5= 950.33 ##$BF6= 950.33 ##$BF7= 950.33 ##$BF8= 950.33 ##$BWFAC= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$BYTORDA= 0 ##$CAGPARS= (0..11) 0 0 0 0 0 0 0 0 0 0 0 0 ##$CHEMSTR= ##$CNST= (0..63) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$CPDPRG= (0..8) <> <> <> <> <> <> <> <> <> ##$D= (0..63) 2.971994e-05 1.5 0 0 0 0 0 0 0.25 0 0 0 2e-05 0 0 0 0.0002 0 0 6.56e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$DATE= 1581585468 ##$DE= 10 ##$DECBNUC= ##$DECIM= 1312 ##$DECNUC= ##$DECSTAT= 4 ##$DIGMOD= 1 ##$DIGTYP= 12 ##$DQDMODE= 0 ##$DR= 22 ##$DS= 16 ##$DSPFIRM= 0 ##$DSPFVS= 20 ##$DTYPA= 0 ##$EXP= ##$FCUCHAN= (0..9) 0 2 0 0 0 0 0 0 0 0 ##$FL1= 0 ##$FL2= 0 ##$FL3= 0 ##$FL4= 0 ##$FN_INDIRECT= (0..7) 0 2 0 0 0 0 0 0 ##$FOV= 0 ##$FQ1LIST= <> ##$FQ2LIST= <> ##$FQ3LIST= <> ##$FQ4LIST= <> ##$FQ5LIST= <> ##$FQ6LIST= <> ##$FQ7LIST= <> ##$FQ8LIST= <> ##$FRQLO3= 36630.1450229883 ##$FRQLO3N= 2 ##$FS= (0..7) 83 83 83 83 83 83 83 83 ##$FTLPGN= 0 ##$FW= 4032000 ##$FnILOOP= 0 ##$FnMODE= 0 ##$FnTYPE= 0 ##$GPNAM= (0..31) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$GPX= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPY= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPZ= (0..31) 0 20 -40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GRDPROG= ##$GRPDLY= 67.9841003417969 ##$HDDUTY= 20 ##$HDRATE= 1 ##$HGAIN= (0..3) 0 0 0 0 ##$HL1= 0 ##$HL2= 0 ##$HL3= 0 ##$HL4= 0 ##$HOLDER= 0 ##$HPMOD= (0..7) 0 0 0 0 0 0 0 0 ##$HPPRGN= 0 ##$IN= (0..63) 0.0001052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INF= (0..7) 0 105.2 0 0 0 0 0 0 ##$INP= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INSTRUM= ##$INTEGFAC= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$L= (0..31) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$LFILTER= 79 ##$LGAIN= -4.99574708938599 ##$LINPSTP= 0 ##$LOCKED= yes ##$LOCKFLD= 2669 ##$LOCKGN= 105.507522583008 ##$LOCKPOW= -18 ##$LOCKPPM= 4.69999980926514 ##$LOCNUC= <2H> ##$LOCPHAS= 232.6221 ##$LOCSHFT= yes ##$LOCSW= 0 ##$LTIME= 0.350306004285812 ##$MASR= 4200 ##$MASRLST= ##$MULEXPNO= (0..15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$NBL= 1 ##$NC= -6 ##$NLOGCH= 2 ##$NOVFLW= 0 ##$NS= 96 ##$NUC1= <1H> ##$NUC2= ##$NUC3= ##$NUC4= ##$NUC5= ##$NUC6= ##$NUC7= ##$NUC8= ##$NUCLEUS= ##$NUSLIST= ##$NusAMOUNT= 25 ##$NusFPNZ= no ##$NusJSP= 0 ##$NusSEED= 54321 ##$NusSPTYPE= 0 ##$NusT2= 1 ##$NusTD= 0 ##$O1= 4463.604977 ##$O2= 4374.6751288154 ##$O3= 4374.6751288154 ##$O4= 4374.6751288154 ##$O5= 4374.6751288154 ##$O6= 4374.6751288154 ##$O7= 4374.6751288154 ##$O8= 4374.6751288154 ##$OVERFLW= 0 ##$P= (0..63) 17.97 17.97 27.4 0 0 13.2 20 40 20000 0 0 80000 80000 1000 0 0 1000 2500 100000 600 0 0 0 0 0 58 100000 17.97 0 1000 0 0 20000 0 0 0 0 0 0 0 2000 0 0 0 126 0 80000 46600 10000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PACOIL= (0..15) 1 4 0 2 3 0 0 0 0 0 0 0 0 0 0 0 ##$PAPS= 0 ##$PARMODE= 1 ##$PCPD= (0..9) 0 55 0 0 0 0 0 0 0 0 ##$PEXSEL= (0..9) 1 1 1 1 1 1 1 1 1 1 ##$PHCOR= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PHLIST= <> ##$PHP= 1 ##$PH_ref= 0 ##$PL= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$PLSTEP= 0.1 ##$PLSTRT= -6 ##$PLW= (0..63) 0 14 0 0 0 0 0 0 0 0.00010511 6.5692 0.86865 0 0 0 0 0 0 14 0.86865 0 0 0 0 0 0 0 3.1244 0 6.5692 0 0 4.2043e-06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PLWMAX= (0..7) 68.5 0 0 0 0 0 0 0 ##$PQPHASE= 0 ##$PQSCALE= 1 ##$PR= 1 ##$PRECHAN= (0..15) -1 3 0 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$PRGAIN= 0 ##$PROBHD= ##$PROBINPUTS= (0..15) <1H> <13C> <15N> <2H> <> <> <> <> <> <> <> <> <> <> <> <> ##$PULPROG= ##$PW= 0 ##$PYNM= <> ##$ProjAngle= 0 ##$QNP= 0 ##$RD= 0 ##$RECCHAN= (0..15) 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RECPH= 0 ##$RECPRE= (0..15) -1 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$RECPRFX= (0..15) 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RECSEL= (0..15) 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RG= 1150 ##$RO= 0 ##$RSEL= (0..15) 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$S= (0..7) 83 83 83 83 83 83 83 83 ##$SELREC= (0..9) 0 0 0 0 0 0 0 0 0 0 ##$SFO1= 950.334463604977 ##$SFO2= 950.334374675129 ##$SFO3= 950.334374675129 ##$SFO4= 950.334374675129 ##$SFO5= 950.334374675129 ##$SFO6= 950.334374675129 ##$SFO7= 950.334374675129 ##$SFO8= 950.334374675129 ##$SOLVENT= ##$SOLVOLD= ##$SP= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$SPECTR= 0 ##$SPINCNT= 0 ##$SPNAM= (0..63) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$SPOAL= (0..63) 0.5 1 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 1 1 1 1 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ##$SPOFFS= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPPEX= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPW= (0..63) 0 2.1814e-05 9.695e-06 0 0 0.0075768 0.00010511 0 2.6277e-07 0 0.0075768 0.0075768 0 0 0 0 0 0 0 1.547561e-05 2.405634e-05 1.123261e-05 6.057652e-05 0 0 0 0 0 0 0.10037 10.593 0 0 0 0.00010599 9.695e-06 0.00062048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SUBNAM= (0..9) <> <> <> <> <> <> <> <> <> <> ##$SW= 16.0405657406115 ##$SWIBOX= (0..19) 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SW_h= 15243.9024390244 ##$SWfinal= 0 ##$SigLockShift= 0 ##$TD= 4096 ##$TD0= 1 ##$TD_INDIRECT= (0..7) 0 512 0 0 0 0 0 0 ##$TDav= 1 ##$TE= 299.0014 ##$TE1= 299.0014 ##$TE2= 0 ##$TE3= 0 ##$TE4= 0 ##$TEG= 300 ##$TE_MAGNET= 0 ##$TE_PIDX= 1 ##$TE_STAB= (0..9) 2 2 0 0 0 0 0 0 0 0 ##$TL= (0..7) 120 120 120 120 120 120 120 120 ##$TOTROT= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$TUBE_TYPE= <> ##$USERA1= <> ##$USERA2= <> ##$USERA3= <> ##$USERA4= <> ##$USERA5= <> ##$V9= 5 ##$VALIDCODE= -1 ##$VALIST= <> ##$VCLIST= <> ##$VDLIST= <> ##$VPLIST= <> ##$VTLIST= <> ##$WBST= 1024 ##$WBSW= 4 ##$XGAIN= (0..3) 0 0 0 0 ##$XL= 0 ##$YL= 0 ##$YMAX_a= 8871716 ##$YMIN_a= -9244854 ##$ZGOPTNS= <> ##$ZL1= 120 ##$ZL2= 120 ##$ZL3= 120 ##$ZL4= 120 ##$scaledByNS= no ##$scaledByRG= no ##END= ; 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 NOESY' . . . 50635 3 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 3 $software_3 . . 50635 3 stop_ save_ save_other_data_types_4 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_4 _Other_data_type_list.Entry_ID 50635 _Other_data_type_list.ID 4 _Other_data_type_list.Name 'Acquisition parameters 1H-1H NOESY' _Other_data_type_list.Definition . _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 'Acquisition parameters from TopSpin' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; ##TITLE= Parameter file, TopSpin 3.6.2 ##JCAMPDX= 5.0 ##DATATYPE= Parameter Values ##NPOINTS= 11 $$ modification sequence number ##ORIGIN= Bruker BioSpin GmbH ##OWNER= kada $$ 2020-02-15 00:08:21.952 +0100 kada@nmr950.ncbr.muni.cz $$ /d1/data/PSD/nmr/Ga_peptides/23/acqus $$ process /opt/topspin3.6/prog/mod/go4 ##$ACQT0= 0 ##$AMP= (0..31) 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 ##$AMPCOIL= (0..19) -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$ANAVPT= -1 ##$AQSEQ= 0 ##$AQ_mod= 3 ##$AUNM= ##$AUTOPOS= <> ##$BF1= 950.33 ##$BF2= 950.33 ##$BF3= 950.33 ##$BF4= 950.33 ##$BF5= 950.33 ##$BF6= 950.33 ##$BF7= 950.33 ##$BF8= 950.33 ##$BWFAC= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$BYTORDA= 0 ##$CAGPARS= (0..11) 0 0 0 0 0 0 0 0 0 0 0 0 ##$CHEMSTR= ##$CNST= (0..63) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$CPDPRG= (0..8) <> <> <> <> <> <> <> <> <> ##$D= (0..63) 2.971994e-05 1.5 0 0 0 0 0 0 0.25 0 0 0 2e-05 0 0 0 0.0002 0 0 6.56e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$DATE= 1581690564 ##$DE= 10 ##$DECBNUC= ##$DECIM= 1312 ##$DECNUC= ##$DECSTAT= 4 ##$DIGMOD= 1 ##$DIGTYP= 12 ##$DQDMODE= 0 ##$DR= 22 ##$DS= 16 ##$DSPFIRM= 0 ##$DSPFVS= 20 ##$DTYPA= 0 ##$EXP= ##$FCUCHAN= (0..9) 0 2 0 0 0 0 0 0 0 0 ##$FL1= 0 ##$FL2= 0 ##$FL3= 0 ##$FL4= 0 ##$FN_INDIRECT= (0..7) 0 2 0 0 0 0 0 0 ##$FOV= 0 ##$FQ1LIST= <> ##$FQ2LIST= <> ##$FQ3LIST= <> ##$FQ4LIST= <> ##$FQ5LIST= <> ##$FQ6LIST= <> ##$FQ7LIST= <> ##$FQ8LIST= <> ##$FRQLO3= 36630.1450229883 ##$FRQLO3N= 2 ##$FS= (0..7) 83 83 83 83 83 83 83 83 ##$FTLPGN= 0 ##$FW= 4032000 ##$FnILOOP= 0 ##$FnMODE= 0 ##$FnTYPE= 0 ##$GPNAM= (0..31) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$GPX= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPY= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GPZ= (0..31) 0 20 -40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$GRDPROG= ##$GRPDLY= 67.9841003417969 ##$HDDUTY= 20 ##$HDRATE= 1 ##$HGAIN= (0..3) 0 0 0 0 ##$HL1= 0 ##$HL2= 0 ##$HL3= 0 ##$HL4= 0 ##$HOLDER= 0 ##$HPMOD= (0..7) 0 0 0 0 0 0 0 0 ##$HPPRGN= 0 ##$IN= (0..63) 0.0001052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INF= (0..7) 0 105.2 0 0 0 0 0 0 ##$INP= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$INSTRUM= ##$INTEGFAC= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$L= (0..31) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ##$LFILTER= 79 ##$LGAIN= -4.99574708938599 ##$LINPSTP= 0 ##$LOCKED= yes ##$LOCKFLD= 2669 ##$LOCKGN= 105.507522583008 ##$LOCKPOW= -18 ##$LOCKPPM= 4.69999980926514 ##$LOCNUC= <2H> ##$LOCPHAS= 229.7215 ##$LOCSHFT= yes ##$LOCSW= 0 ##$LTIME= 0.350306004285812 ##$MASR= 4200 ##$MASRLST= ##$MULEXPNO= (0..15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$NBL= 1 ##$NC= -6 ##$NLOGCH= 2 ##$NOVFLW= 0 ##$NS= 32 ##$NUC1= <1H> ##$NUC2= ##$NUC3= ##$NUC4= ##$NUC5= ##$NUC6= ##$NUC7= ##$NUC8= ##$NUCLEUS= ##$NUSLIST= ##$NusAMOUNT= 25 ##$NusFPNZ= no ##$NusJSP= 0 ##$NusSEED= 54321 ##$NusSPTYPE= 0 ##$NusT2= 1 ##$NusTD= 0 ##$O1= 4463.604977 ##$O2= 4374.6751288154 ##$O3= 4374.6751288154 ##$O4= 4374.6751288154 ##$O5= 4374.6751288154 ##$O6= 4374.6751288154 ##$O7= 4374.6751288154 ##$O8= 4374.6751288154 ##$OVERFLW= 0 ##$P= (0..63) 17.97 17.97 27.4 0 0 13.2 20 40 20000 0 0 80000 80000 1000 0 0 1000 2500 100000 600 0 0 0 0 0 58 100000 17.97 0 1000 0 0 20000 0 0 0 0 0 0 0 2000 0 0 0 126 0 80000 46600 10000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PACOIL= (0..15) 1 4 0 2 3 0 0 0 0 0 0 0 0 0 0 0 ##$PAPS= 0 ##$PARMODE= 1 ##$PCPD= (0..9) 0 55 0 0 0 0 0 0 0 0 ##$PEXSEL= (0..9) 1 1 1 1 1 1 1 1 1 1 ##$PHCOR= (0..31) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PHLIST= <> ##$PHP= 1 ##$PH_ref= 0 ##$PL= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$PLSTEP= 0.1 ##$PLSTRT= -6 ##$PLW= (0..63) 0 14 0 0 0 0 0 0 0 0.00010511 6.5692 0.86865 0 0 0 0 0 0 14 0.86865 0 0 0 0 0 0 0 3.1244 0 6.5692 0 0 4.2043e-06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$PLWMAX= (0..7) 68.5 0 0 0 0 0 0 0 ##$PQPHASE= 0 ##$PQSCALE= 1 ##$PR= 1 ##$PRECHAN= (0..15) -1 3 0 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$PRGAIN= 0 ##$PROBHD= ##$PROBINPUTS= (0..15) <1H> <13C> <15N> <2H> <> <> <> <> <> <> <> <> <> <> <> <> ##$PULPROG= ##$PW= 0 ##$PYNM= <> ##$ProjAngle= 0 ##$QNP= 0 ##$RD= 0 ##$RECCHAN= (0..15) 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RECPH= 0 ##$RECPRE= (0..15) -1 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ##$RECPRFX= (0..15) 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RECSEL= (0..15) 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$RG= 1150 ##$RO= 0 ##$RSEL= (0..15) 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$S= (0..7) 83 83 83 83 83 83 83 83 ##$SELREC= (0..9) 0 0 0 0 0 0 0 0 0 0 ##$SFO1= 950.334463604977 ##$SFO2= 950.334374675129 ##$SFO3= 950.334374675129 ##$SFO4= 950.334374675129 ##$SFO5= 950.334374675129 ##$SFO6= 950.334374675129 ##$SFO7= 950.334374675129 ##$SFO8= 950.334374675129 ##$SOLVENT= ##$SOLVOLD= ##$SP= (0..63) 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 ##$SPECTR= 0 ##$SPINCNT= 0 ##$SPNAM= (0..63) <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ##$SPOAL= (0..63) 0.5 1 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 1 1 1 1 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ##$SPOFFS= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPPEX= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SPW= (0..63) 0 2.1814e-05 9.695e-06 0 0 0.0075768 0.00010511 0 2.6277e-07 0 0.0075768 0.0075768 0 0 0 0 0 0 0 1.547561e-05 2.405634e-05 1.123261e-05 6.057652e-05 0 0 0 0 0 0 0.10037 10.593 0 0 0 0.00010599 9.695e-06 0.00062048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SUBNAM= (0..9) <> <> <> <> <> <> <> <> <> <> ##$SW= 16.0405657406115 ##$SWIBOX= (0..19) 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$SW_h= 15243.9024390244 ##$SWfinal= 0 ##$SigLockShift= 0 ##$TD= 4096 ##$TD0= 1 ##$TD_INDIRECT= (0..7) 0 512 0 0 0 0 0 0 ##$TDav= 1 ##$TE= 298.999 ##$TE1= 298.999 ##$TE2= 0 ##$TE3= 0 ##$TE4= 0 ##$TEG= 300 ##$TE_MAGNET= 0 ##$TE_PIDX= 1 ##$TE_STAB= (0..9) 1 1 0 0 0 0 0 0 0 0 ##$TL= (0..7) 120 120 120 120 120 120 120 120 ##$TOTROT= (0..63) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ##$TUBE_TYPE= <> ##$USERA1= <> ##$USERA2= <> ##$USERA3= <> ##$USERA4= <> ##$USERA5= <> ##$V9= 5 ##$VALIDCODE= -1 ##$VALIST= <> ##$VCLIST= <> ##$VDLIST= <> ##$VPLIST= <> ##$VTLIST= <> ##$WBST= 1024 ##$WBSW= 4 ##$XGAIN= (0..3) 0 0 0 0 ##$XL= 0 ##$YL= 0 ##$YMAX_a= 2939005 ##$YMIN_a= -3111756 ##$ZGOPTNS= <> ##$ZL1= 120 ##$ZL2= 120 ##$ZL3= 120 ##$ZL4= 120 ##$scaledByNS= no ##$scaledByRG= no ##END= ; 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 NOESY' . . . 50635 4 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 3 $software_3 . . 50635 4 stop_ save_