data_6170
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6170
_Entry.Title
;
Structures of antimicrobial hexapeptides bound to DPC micelles
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2004-04-02
_Entry.Accession_date 2004-04-02
_Entry.Last_release_date 2004-04-02
_Entry.Original_release_date 2004-04-02
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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 C. Appelt . . . . 6170
2 J. Soderhall . A. . . 6170
3 M. Bienert . . . . 6170
4 M. Dathe . . . . 6170
5 P. Schmieder . . . . 6170
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6170
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 51 6170
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 . . 2005-09-09 . original BMRB . 6170
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 6168 'cyclic hexapeptide RR(NAL)(NAL)RF' 6170
BMRB 6169 'cyclic hexapeptide KKWWKF' 6170
PDB 1SKI 'BMRB Entry Tracking System' 6170
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6170
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16075425
_Citation.Full_citation .
_Citation.Title
;
Structure of the Antimicrobial, Cationic Hexapeptide Cyclo(RRWWRF) and Its Analogues in Solution and Bound to Detergent Micelles
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev ChemBioChem
_Citation.Journal_name_full .
_Citation.Journal_volume 6
_Citation.Journal_issue 9
_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 1654
_Citation.Page_last 1662
_Citation.Year 2005
_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 C. Appelt . . . . 6170 1
2 A. Wessolowski . . . . 6170 1
3 J. Soderhall . A. . . 6170 1
4 M. Dathe . . . . 6170 1
5 P. Schmieder . . . . 6170 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'antimicrobial peptide' 6170 1
'cyclic peptide' 6170 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_cyclic_hexapeptide
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_cyclic_hexapeptide
_Assembly.Entry_ID 6170
_Assembly.ID 1
_Assembly.Name 'cyclic hexapeptide RRYYRF'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 6170 1
stop_
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 'cyclic hexapeptide RRYYRF' 1 $cyclic_hexapeptide . . . native . . . . . 6170 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 peptide single . 1 . 1 ARG 1 1 N . 1 . 1 PHE 6 6 C . . . . . . . . . . . . 6170 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1SKI . . . . . . 6170 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'cyclic hexapeptide RRYYRF' abbreviation 6170 1
'cyclic hexapeptide RRYYRF' system 6170 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_cyclic_hexapeptide
_Entity.Sf_category entity
_Entity.Sf_framecode cyclic_hexapeptide
_Entity.Entry_ID 6170
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'cyclic hexapeptide RRYYRF'
_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
;
RRYYRF
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 6
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'cyclic hexapeptide RRYYRF' abbreviation 6170 1
'cyclic hexapeptide RRYYRF' common 6170 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 1 ARG . 6170 1
2 2 ARG . 6170 1
3 3 TYR . 6170 1
4 4 TYR . 6170 1
5 5 ARG . 6170 1
6 6 PHE . 6170 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
. ARG 1 1 6170 1
. ARG 2 2 6170 1
. TYR 3 3 6170 1
. TYR 4 4 6170 1
. ARG 5 5 6170 1
. PHE 6 6 6170 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 6170
_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 $cyclic_hexapeptide . . . . . . . . . . . . . . . . . . . . . . . . . 6170 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 6170
_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 $cyclic_hexapeptide . 'chemical synthesis' . . . . . . . . . . . . . . . . 6170 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6170
_Sample.ID 1
_Sample.Type micelles
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 'cyclic hexapeptide RRYYRF' . . . 1 $cyclic_hexapeptide . . 2.5 . . mM . . . . 6170 1
2 'D38 dodecyl phosphocholine' . . . . . . . 50 . . mM . . . . 6170 1
3 H2O . . . . . . . 90 . . % . . . . 6170 1
4 D2O . . . . . . . 10 . . % . . . . 6170 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 6170
_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 6.3 . pH 6170 1
pressure 1 . atm 6170 1
temperature 300 . K 6170 1
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 6170
_Software.ID 1
_Software.Type .
_Software.Name xwinnmr
_Software.Version 2.6
_Software.DOI .
_Software.Details Bruker
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 6170 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 6170
_Software.ID 2
_Software.Type .
_Software.Name SPARKY
_Software.Version 3.1
_Software.DOI .
_Software.Details 'Goddard, T.D. and Kneller, D.G.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 6170 2
stop_
save_
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 6170
_Software.ID 3
_Software.Type .
_Software.Name AMBER
_Software.Version 6
_Software.DOI .
_Software.Details 'Case, D.A. et al'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution, refinement' 6170 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 6170
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 6170
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer Bruker DRX . 600 . . . 6170 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 6170
_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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6170 1
2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6170 1
3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6170 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 6170
_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 . . . . . . ppm . . . . . . . . . 6170 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 6170
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D NOESY' 1 $sample_1 . 6170 1
2 '2D TOCSY' 1 $sample_1 . 6170 1
3 DQF-COSY 1 $sample_1 . 6170 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 ARG HA H 1 4.047 0.002 . 1 . . . . . 1 . . . 6170 1
2 . 1 1 1 1 ARG HB2 H 1 1.836 0.006 . 1 . . . . . 1 . . . 6170 1
3 . 1 1 1 1 ARG HB3 H 1 1.938 0.005 . 1 . . . . . 1 . . . 6170 1
4 . 1 1 1 1 ARG HD2 H 1 3.179 0.004 . 1 . . . . . 1 . . . 6170 1
5 . 1 1 1 1 ARG HD3 H 1 3.179 0.004 . 1 . . . . . 1 . . . 6170 1
6 . 1 1 1 1 ARG HE H 1 7.529 0.002 . 1 . . . . . 1 . . . 6170 1
7 . 1 1 1 1 ARG HG2 H 1 1.514 0.003 . 1 . . . . . 1 . . . 6170 1
8 . 1 1 1 1 ARG HG3 H 1 1.514 0.003 . 1 . . . . . 1 . . . 6170 1
9 . 1 1 1 1 ARG H H 1 8.669 0.001 . 1 . . . . . 1 . . . 6170 1
10 . 1 1 2 2 ARG HA H 1 4.092 0.003 . 1 . . . . . 2 . . . 6170 1
11 . 1 1 2 2 ARG HB2 H 1 1.670 0.009 . 1 . . . . . 2 . . . 6170 1
12 . 1 1 2 2 ARG HB3 H 1 1.670 0.009 . 1 . . . . . 2 . . . 6170 1
13 . 1 1 2 2 ARG HD2 H 1 3.102 0.001 . 1 . . . . . 2 . . . 6170 1
14 . 1 1 2 2 ARG HD3 H 1 3.102 0.001 . 1 . . . . . 2 . . . 6170 1
15 . 1 1 2 2 ARG HE H 1 7.341 0.002 . 1 . . . . . 2 . . . 6170 1
16 . 1 1 2 2 ARG HG2 H 1 1.355 0.004 . 2 . . . . . 2 . . . 6170 1
17 . 1 1 2 2 ARG HG3 H 1 1.288 0.003 . 2 . . . . . 2 . . . 6170 1
18 . 1 1 2 2 ARG H H 1 8.230 0.002 . 1 . . . . . 2 . . . 6170 1
19 . 1 1 3 3 TYR HA H 1 4.533 0.000 . 1 . . . . . 3 . . . 6170 1
20 . 1 1 3 3 TYR HB2 H 1 3.047 0.004 . 2 . . . . . 3 . . . 6170 1
21 . 1 1 3 3 TYR HB3 H 1 2.981 0.003 . 2 . . . . . 3 . . . 6170 1
22 . 1 1 3 3 TYR HD1 H 1 7.083 0.005 . 1 . . . . . 3 . . . 6170 1
23 . 1 1 3 3 TYR HD2 H 1 7.083 0.005 . 1 . . . . . 3 . . . 6170 1
24 . 1 1 3 3 TYR HE1 H 1 6.821 0.004 . 1 . . . . . 3 . . . 6170 1
25 . 1 1 3 3 TYR HE2 H 1 6.821 0.004 . 1 . . . . . 3 . . . 6170 1
26 . 1 1 3 3 TYR H H 1 7.835 0.002 . 1 . . . . . 3 . . . 6170 1
27 . 1 1 4 4 TYR HA H 1 4.353 0.006 . 1 . . . . . 4 . . . 6170 1
28 . 1 1 4 4 TYR HB2 H 1 3.141 0.001 . 1 . . . . . 4 . . . 6170 1
29 . 1 1 4 4 TYR HB3 H 1 3.064 0.003 . 1 . . . . . 4 . . . 6170 1
30 . 1 1 4 4 TYR HD1 H 1 7.089 0.004 . 1 . . . . . 4 . . . 6170 1
31 . 1 1 4 4 TYR HD2 H 1 7.089 0.004 . 1 . . . . . 4 . . . 6170 1
32 . 1 1 4 4 TYR HE1 H 1 6.863 0.006 . 1 . . . . . 4 . . . 6170 1
33 . 1 1 4 4 TYR HE2 H 1 6.863 0.006 . 1 . . . . . 4 . . . 6170 1
34 . 1 1 4 4 TYR H H 1 8.361 0.001 . 1 . . . . . 4 . . . 6170 1
35 . 1 1 5 5 ARG HA H 1 3.979 0.003 . 1 . . . . . 5 . . . 6170 1
36 . 1 1 5 5 ARG HB2 H 1 1.423 0.005 . 1 . . . . . 5 . . . 6170 1
37 . 1 1 5 5 ARG HB3 H 1 1.670 0.003 . 1 . . . . . 5 . . . 6170 1
38 . 1 1 5 5 ARG HD2 H 1 2.971 0.002 . 1 . . . . . 5 . . . 6170 1
39 . 1 1 5 5 ARG HD3 H 1 2.971 0.002 . 1 . . . . . 5 . . . 6170 1
40 . 1 1 5 5 ARG HE H 1 7.371 0.004 . 1 . . . . . 5 . . . 6170 1
41 . 1 1 5 5 ARG HG2 H 1 1.039 0.004 . 2 . . . . . 5 . . . 6170 1
42 . 1 1 5 5 ARG HG3 H 1 0.943 0.003 . 2 . . . . . 5 . . . 6170 1
43 . 1 1 5 5 ARG H H 1 7.493 0.002 . 1 . . . . . 5 . . . 6170 1
44 . 1 1 6 6 PHE HA H 1 4.732 0.002 . 1 . . . . . 6 . . . 6170 1
45 . 1 1 6 6 PHE HB2 H 1 3.164 0.003 . 1 . . . . . 6 . . . 6170 1
46 . 1 1 6 6 PHE HB3 H 1 3.416 0.004 . 1 . . . . . 6 . . . 6170 1
47 . 1 1 6 6 PHE HD1 H 1 7.355 0.003 . 1 . . . . . 6 . . . 6170 1
48 . 1 1 6 6 PHE HD2 H 1 7.355 0.003 . 1 . . . . . 6 . . . 6170 1
49 . 1 1 6 6 PHE HE1 H 1 7.240 0.003 . 1 . . . . . 6 . . . 6170 1
50 . 1 1 6 6 PHE HE2 H 1 7.240 0.003 . 1 . . . . . 6 . . . 6170 1
51 . 1 1 6 6 PHE H H 1 8.126 0.001 . 1 . . . . . 6 . . . 6170 1
stop_
save_