data_17726
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17726
_Entry.Title
;
conotoxin pc16a
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2011-06-22
_Entry.Accession_date 2011-06-22
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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.Entry_ID
1 Natalia Dyubankova . . . 17726
2 Eveline Lescrinier . . . 17726
3 Annelies 'Van Der Haegen' . . . 17726
4 Steve Peigneur . . . 17726
5 Jan Tytgat . . . 17726
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 17726
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
conotoxin . 17726
'Conus pictus' . 17726
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17726
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 33 17726
'1H chemical shifts' 65 17726
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
2 . . 2012-04-06 2011-06-24 update BMRB 'update entry citation' 17726
1 . . 2012-01-18 2011-06-24 original author 'original release' 17726
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2LER 'BMRB Entry Tracking System' 17726
Uniprot P86942 Uniprot 17726
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 17726
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 22079220
_Citation.Full_citation .
_Citation.Title 'Pc16a, the first characterized peptide from Conus pictus venom, shows a novel disulfide connectivity.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Peptides
_Citation.Journal_name_full Peptides
_Citation.Journal_volume 34
_Citation.Journal_issue 1
_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 106
_Citation.Page_last 113
_Citation.Year 2012
_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.Entry_ID
_Citation_author.Citation_ID
1 Annelies 'Van Der Haegen' . . . 17726 1
2 Steve Peigneur . . . 17726 1
3 Natalia Dyubankova . . . 17726 1
4 Carolina Moller . . . 17726 1
5 Frank Mari . . . 17726 1
6 Elia Diego-Garcia . . . 17726 1
7 Ryno Naude . . . 17726 1
8 Eveline Lescrinier . . . 17726 1
9 Piet Herdewijn . . . 17726 1
10 Jan Tytgat . . . 17726 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17726
_Assembly.ID 1
_Assembly.Name 'conotoxin pc16a'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 conotoxin_pc16a 1 $conotoxin_pc16a A . yes native no no . . . 17726 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_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_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 conotoxin_pc16a 1 CYS 2 2 SG . 1 conotoxin_pc16a 1 CYS 10 10 SG . conotoxin_pc16a 2 CYS SG . conotoxin_pc16a 10 CYS SG 17726 1
2 disulfide single . 1 conotoxin_pc16a 1 CYS 4 4 SG . 1 conotoxin_pc16a 1 CYS 11 11 SG . conotoxin_pc16a 4 CYS SG . conotoxin_pc16a 11 CYS SG 17726 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_conotoxin_pc16a
_Entity.Sf_category entity
_Entity.Sf_framecode conotoxin_pc16a
_Entity.Entry_ID 17726
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name conotoxin_pc16a
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code SCSCKRNFLCC
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details
;
C-terminal amidation
Disulfide bonds between Cys2/Cys10 and Cys4/Cys11
;
_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 11
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1258.5
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
. yes UNP P86942 . pc16a . . . . . . . . . . . . . . 17726 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 . SER . 17726 1
2 . CYS . 17726 1
3 . SER . 17726 1
4 . CYS . 17726 1
5 . LYS . 17726 1
6 . ARG . 17726 1
7 . ASN . 17726 1
8 . PHE . 17726 1
9 . LEU . 17726 1
10 . CYS . 17726 1
11 . CYS . 17726 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
. SER 1 1 17726 1
. CYS 2 2 17726 1
. SER 3 3 17726 1
. CYS 4 4 17726 1
. LYS 5 5 17726 1
. ARG 6 6 17726 1
. ASN 7 7 17726 1
. PHE 8 8 17726 1
. LEU 9 9 17726 1
. CYS 10 10 17726 1
. CYS 11 11 17726 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 17726
_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.Subvariant
_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.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $conotoxin_pc16a . 1042615 organism . 'Conus pictus' 'Conus pictus' . . Eukaryota Metazoa Conus pictus . . . . . . . . . . . . . . . . . . . . . 17726 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 17726
_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_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_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.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $conotoxin_pc16a . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Produced by Peptide 2.0' . . 17726 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 17726
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'conotoxin pc16a' 'natural abundance' . . 1 $conotoxin_pc16a . . 5 . . mg . . . . 17726 1
2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17726 1
3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17726 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 17726
_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 . pH 17726 1
pressure 1 . atm 17726 1
temperature 283 . K 17726 1
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 17726
_Software.ID 1
_Software.Name TOPSPIN
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 17726 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 17726 1
stop_
save_
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 17726
_Software.ID 2
_Software.Name 'X-PLOR NIH'
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 17726 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 17726 2
'structure solution' 17726 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 17726
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 17726
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 600 . . . 17726 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 17726
_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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17726 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17726 1
3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17726 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 17726
_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.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 H2O proton . . . . ppm 0.0 internal indirect 0.251449530 . . . . . . . . . 17726 1
H 1 H2O proton . . . . ppm 4.9238 internal direct 1.000000000 . . . . . . . . . 17726 1
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###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 17726
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
2 '2D 1H-1H NOESY' . . . 17726 1
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_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.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 SER HA H 1 3.887 0.02 . 1 . . . A 1 SER HA . 17726 1
2 . 1 1 1 1 SER HB2 H 1 3.658 0.02 . 2 . . . A 1 SER HB2 . 17726 1
3 . 1 1 1 1 SER HB3 H 1 3.472 0.02 . 2 . . . . 1 SER HB3 . 17726 1
4 . 1 1 1 1 SER CA C 13 54.190 0.30 . 1 . . . A 1 SER CA . 17726 1
5 . 1 1 1 1 SER CB C 13 59.950 0.30 . 1 . . . A 1 SER CB . 17726 1
6 . 1 1 2 2 CYS H H 1 8.517 0.02 . 1 . . . . 2 CYS H . 17726 1
7 . 1 1 2 2 CYS HA H 1 4.250 0.02 . 1 . . . A 2 CYS HA . 17726 1
8 . 1 1 2 2 CYS HB2 H 1 2.815 0.02 . 2 . . . A 2 CYS HB2 . 17726 1
9 . 1 1 2 2 CYS HB3 H 1 2.771 0.02 . 2 . . . . 2 CYS HB3 . 17726 1
10 . 1 1 2 2 CYS CA C 13 52.420 0.30 . 1 . . . A 2 CYS CA . 17726 1
11 . 1 1 2 2 CYS CB C 13 39.840 0.30 . 1 . . . A 2 CYS CB . 17726 1
12 . 1 1 3 3 SER H H 1 8.192 0.02 . 1 . . . . 3 SER H . 17726 1
13 . 1 1 3 3 SER HA H 1 4.151 0.02 . 1 . . . A 3 SER HA . 17726 1
14 . 1 1 3 3 SER HB2 H 1 3.450 0.02 . 2 . . . A 3 SER HB2 . 17726 1
15 . 1 1 3 3 SER HB3 H 1 3.268 0.02 . 2 . . . . 3 SER HB3 . 17726 1
16 . 1 1 3 3 SER CA C 13 53.820 0.30 . 1 . . . A 3 SER CA . 17726 1
17 . 1 1 3 3 SER CB C 13 60.750 0.30 . 1 . . . A 3 SER CB . 17726 1
18 . 1 1 4 4 CYS H H 1 8.573 0.02 . 1 . . . . 4 CYS H . 17726 1
19 . 1 1 4 4 CYS HA H 1 3.947 0.02 . 1 . . . A 4 CYS HA . 17726 1
20 . 1 1 4 4 CYS HB2 H 1 2.727 0.02 . 2 . . . A 4 CYS HB2 . 17726 1
21 . 1 1 4 4 CYS HB3 H 1 2.369 0.02 . 2 . . . . 4 CYS HB3 . 17726 1
22 . 1 1 4 4 CYS CA C 13 53.950 0.30 . 1 . . . A 4 CYS CA . 17726 1
23 . 1 1 4 4 CYS CB C 13 35.930 0.30 . 1 . . . A 4 CYS CB . 17726 1
24 . 1 1 5 5 LYS H H 1 7.536 0.02 . 1 . . . . 5 LYS H . 17726 1
25 . 1 1 5 5 LYS HA H 1 3.541 0.02 . 1 . . . A 5 LYS HA . 17726 1
26 . 1 1 5 5 LYS HB2 H 1 1.221 0.02 . 2 . . . A 5 LYS HB2 . 17726 1
27 . 1 1 5 5 LYS HB3 H 1 1.149 0.02 . 2 . . . . 5 LYS HB3 . 17726 1
28 . 1 1 5 5 LYS HG2 H 1 0.925 0.02 . 2 . . . A 5 LYS HG2 . 17726 1
29 . 1 1 5 5 LYS HG3 H 1 0.925 0.02 . 2 . . . . 5 LYS HG3 . 17726 1
30 . 1 1 5 5 LYS HE2 H 1 2.456 0.02 . 2 . . . A 5 LYS HE2 . 17726 1
31 . 1 1 5 5 LYS HE3 H 1 2.456 0.02 . 2 . . . . 5 LYS HE3 . 17726 1
32 . 1 1 5 5 LYS HZ1 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ1 . 17726 1
33 . 1 1 5 5 LYS HZ2 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ2 . 17726 1
34 . 1 1 5 5 LYS HZ3 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ3 . 17726 1
35 . 1 1 5 5 LYS CA C 13 55.070 0.30 . 1 . . . A 5 LYS CA . 17726 1
36 . 1 1 5 5 LYS CB C 13 29.400 0.30 . 1 . . . A 5 LYS CB . 17726 1
37 . 1 1 5 5 LYS CG C 13 25.600 0.30 . 1 . . . A 5 LYS CG . 17726 1
38 . 1 1 5 5 LYS CE C 13 38.600 0.30 . 1 . . . A 5 LYS CE . 17726 1
39 . 1 1 6 6 ARG H H 1 6.812 0.02 . 1 . . . . 6 ARG H . 17726 1
40 . 1 1 6 6 ARG HA H 1 3.840 0.02 . 1 . . . A 6 ARG HA . 17726 1
41 . 1 1 6 6 ARG HB2 H 1 1.067 0.02 . 2 . . . A 6 ARG HB2 . 17726 1
42 . 1 1 6 6 ARG HB3 H 1 1.150 0.02 . 2 . . . . 6 ARG HB3 . 17726 1
43 . 1 1 6 6 ARG HG2 H 1 1.269 0.02 . 2 . . . A 6 ARG HG2 . 17726 1
44 . 1 1 6 6 ARG HG3 H 1 1.475 0.02 . 2 . . . . 6 ARG HG3 . 17726 1
45 . 1 1 6 6 ARG HD2 H 1 2.714 0.02 . 2 . . . A 6 ARG HD2 . 17726 1
46 . 1 1 6 6 ARG HD3 H 1 2.714 0.02 . 2 . . . . 6 ARG HD3 . 17726 1
47 . 1 1 6 6 ARG CA C 13 53.270 0.30 . 1 . . . A 6 ARG CA . 17726 1
48 . 1 1 6 6 ARG CB C 13 28.500 0.30 . 1 . . . A 6 ARG CB . 17726 1
49 . 1 1 6 6 ARG CG C 13 24.500 0.30 . 1 . . . A 6 ARG CG . 17726 1
50 . 1 1 6 6 ARG CD C 13 40.100 0.30 . 1 . . . A 6 ARG CD . 17726 1
51 . 1 1 7 7 ASN H H 1 7.496 0.02 . 1 . . . . 7 ASN H . 17726 1
52 . 1 1 7 7 ASN HA H 1 4.273 0.02 . 1 . . . A 7 ASN HA . 17726 1
53 . 1 1 7 7 ASN HB2 H 1 2.464 0.02 . 2 . . . A 7 ASN HB2 . 17726 1
54 . 1 1 7 7 ASN HB3 H 1 2.220 0.02 . 2 . . . . 7 ASN HB3 . 17726 1
55 . 1 1 7 7 ASN CA C 13 49.680 0.30 . 1 . . . A 7 ASN CA . 17726 1
56 . 1 1 7 7 ASN CB C 13 36.710 0.30 . 1 . . . A 7 ASN CB . 17726 1
57 . 1 1 8 8 PHE H H 1 8.342 0.02 . 1 . . . . 8 PHE H . 17726 1
58 . 1 1 8 8 PHE HA H 1 4.291 0.02 . 1 . . . A 8 PHE HA . 17726 1
59 . 1 1 8 8 PHE HB2 H 1 2.784 0.02 . 2 . . . A 8 PHE HB2 . 17726 1
60 . 1 1 8 8 PHE HB3 H 1 2.619 0.02 . 2 . . . . 8 PHE HB3 . 17726 1
61 . 1 1 8 8 PHE HD1 H 1 6.791 0.02 . 3 . . . A 8 PHE HD1 . 17726 1
62 . 1 1 8 8 PHE HD2 H 1 6.791 0.02 . 3 . . . A 8 PHE HD2 . 17726 1
63 . 1 1 8 8 PHE HE1 H 1 6.852 0.02 . 3 . . . A 8 PHE HE1 . 17726 1
64 . 1 1 8 8 PHE HE2 H 1 6.852 0.02 . 3 . . . A 8 PHE HE2 . 17726 1
65 . 1 1 8 8 PHE CA C 13 56.870 0.30 . 1 . . . A 8 PHE CA . 17726 1
66 . 1 1 8 8 PHE CB C 13 35.310 0.30 . 1 . . . A 8 PHE CB . 17726 1
67 . 1 1 8 8 PHE CD1 C 13 128.730 0.30 . 3 . . . A 8 PHE CD1 . 17726 1
68 . 1 1 8 8 PHE CD2 C 13 128.730 0.30 . 3 . . . A 8 PHE CD2 . 17726 1
69 . 1 1 8 8 PHE CE1 C 13 128.420 0.30 . 3 . . . A 8 PHE CE1 . 17726 1
70 . 1 1 8 8 PHE CE2 C 13 128.420 0.30 . 3 . . . A 8 PHE CE2 . 17726 1
71 . 1 1 9 9 LEU H H 1 7.416 0.02 . 1 . . . . 9 LEU H . 17726 1
72 . 1 1 9 9 LEU HA H 1 3.503 0.02 . 1 . . . A 9 LEU HA . 17726 1
73 . 1 1 9 9 LEU HB2 H 1 1.083 0.02 . 2 . . . A 9 LEU HB2 . 17726 1
74 . 1 1 9 9 LEU HB3 H 1 0.917 0.02 . 2 . . . . 9 LEU HB3 . 17726 1
75 . 1 1 9 9 LEU HG H 1 0.742 0.02 . 1 . . . A 9 LEU HG . 17726 1
76 . 1 1 9 9 LEU HD11 H 1 0.363 0.02 . 2 . . . A 9 LEU HD11 . 17726 1
77 . 1 1 9 9 LEU HD12 H 1 0.363 0.02 . 2 . . . A 9 LEU HD12 . 17726 1
78 . 1 1 9 9 LEU HD13 H 1 0.363 0.02 . 2 . . . A 9 LEU HD13 . 17726 1
79 . 1 1 9 9 LEU HD21 H 1 0.265 0.02 . 2 . . . A 9 LEU HD21 . 17726 1
80 . 1 1 9 9 LEU HD22 H 1 0.265 0.02 . 2 . . . A 9 LEU HD22 . 17726 1
81 . 1 1 9 9 LEU HD23 H 1 0.265 0.02 . 2 . . . A 9 LEU HD23 . 17726 1
82 . 1 1 9 9 LEU CA C 13 53.350 0.30 . 1 . . . A 9 LEU CA . 17726 1
83 . 1 1 9 9 LEU CB C 13 38.030 0.30 . 1 . . . A 9 LEU CB . 17726 1
84 . 1 1 9 9 LEU CG C 13 23.620 0.30 . 1 . . . A 9 LEU CG . 17726 1
85 . 1 1 9 9 LEU CD1 C 13 22.070 0.30 . 2 . . . A 9 LEU CD1 . 17726 1
86 . 1 1 9 9 LEU CD2 C 13 19.910 0.30 . 2 . . . A 9 LEU CD2 . 17726 1
87 . 1 1 10 10 CYS H H 1 7.738 0.02 . 1 . . . . 10 CYS H . 17726 1
88 . 1 1 10 10 CYS HA H 1 3.988 0.02 . 1 . . . A 10 CYS HA . 17726 1
89 . 1 1 10 10 CYS HB2 H 1 2.692 0.02 . 2 . . . A 10 CYS HB2 . 17726 1
90 . 1 1 10 10 CYS HB3 H 1 2.586 0.02 . 2 . . . . 10 CYS HB3 . 17726 1
91 . 1 1 10 10 CYS CA C 13 52.880 0.30 . 1 . . . A 10 CYS CA . 17726 1
92 . 1 1 10 10 CYS CB C 13 39.680 0.30 . 1 . . . A 10 CYS CB . 17726 1
93 . 1 1 11 11 CYS H H 1 7.163 0.02 . 1 . . . . 11 CYS H . 17726 1
94 . 1 1 11 11 CYS HA H 1 4.015 0.02 . 1 . . . A 11 CYS HA . 17726 1
95 . 1 1 11 11 CYS HB2 H 1 2.818 0.02 . 2 . . . A 11 CYS HB2 . 17726 1
96 . 1 1 11 11 CYS HB3 H 1 2.423 0.02 . 2 . . . . 11 CYS HB3 . 17726 1
97 . 1 1 11 11 CYS CA C 13 53.900 0.30 . 1 . . . A 11 CYS CA . 17726 1
98 . 1 1 11 11 CYS CB C 13 39.990 0.30 . 1 . . . A 11 CYS CB . 17726 1
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