data_19679
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 19679
_Entry.Title
;
Solution structure of the CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2013-12-13
_Entry.Accession_date 2013-12-13
_Entry.Last_release_date 2014-12-22
_Entry.Original_release_date 2014-12-22
_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 Benjamin Bobay . G. . 19679
2 Peter DiGennaro . M. . 19679
3 David Bird . Mck . 19679
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' . 19679
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'Arabidopsis thaliana' . 19679
CLAVATA . 19679
CLE . 19679
Meloidogyne . 19679
peptide . 19679
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 19679
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 39 19679
'15N chemical shifts' 9 19679
'1H chemical shifts' 77 19679
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 . . 2014-12-22 2013-12-13 original author . 19679
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 19674 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE10' 19679
BMRB 19675 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE44' 19679
BMRB 19677 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE4' 19679
BMRB 19678 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE5' 19679
PDB 2MID 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE10' 19679
PDB 2MIE 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE44' 19679
PDB 2MIF 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE4' 19679
PDB 2MIH 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE5' 19679
PDB 2MIH 'BMRB Entry Tracking System' 19679
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 19679
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title 'Inferring function of CLE peptides from high resolution tertiary structures'
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_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 .
_Citation.Page_last .
_Citation.Year .
_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 Peter DiGennaro . M. . 19679 1
2 Benjamin Bobay . G. . 19679 1
3 David Bird . Mck . 19679 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 19679
_Assembly.ID 1
_Assembly.Name 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7'
_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 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7' 1 $entity A . yes native no no . . . 19679 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 19679
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity
_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 HQVPSGPNPLHNKK
_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 14
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1556.783
_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 1 HIS . 19679 1
2 2 GLN . 19679 1
3 3 VAL . 19679 1
4 4 PRO . 19679 1
5 5 SER . 19679 1
6 6 GLY . 19679 1
7 7 PRO . 19679 1
8 8 ASN . 19679 1
9 9 PRO . 19679 1
10 10 LEU . 19679 1
11 11 HIS . 19679 1
12 12 ASN . 19679 1
13 13 LYS . 19679 1
14 14 LYS . 19679 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
. HIS 1 1 19679 1
. GLN 2 2 19679 1
. VAL 3 3 19679 1
. PRO 4 4 19679 1
. SER 5 5 19679 1
. GLY 6 6 19679 1
. PRO 7 7 19679 1
. ASN 8 8 19679 1
. PRO 9 9 19679 1
. LEU 10 10 19679 1
. HIS 11 11 19679 1
. ASN 12 12 19679 1
. LYS 13 13 19679 1
. LYS 14 14 19679 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 19679
_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 $entity . 6305 organism . 'Meloidogyne hapla' nematode . . Eukaryota Metazoa Meloidogyne hapla . . . . . . . . . . . . . . . . . . . . . 19679 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 19679
_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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthetically made peptide' . . 19679 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 19679
_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 entity 'natural abundance' . . 1 $entity . . 4 . . mg/mL . . . . 19679 1
2 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 19679 1
3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 19679 1
4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19679 1
5 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 19679 1
6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19679 1
7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19679 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 19679
_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
'ionic strength' 140 0.1 mM 19679 1
pH 7.0 0.1 pH 19679 1
pressure 1 . atm 19679 1
temperature 273 . K 19679 1
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 19679
_Software.ID 1
_Software.Name ARIA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Linge, O'Donoghue and Nilges' . . 19679 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 19679 1
'structure solution' 19679 1
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 19679
_Software.ID 2
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19679 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 19679 2
stop_
save_
save_NMRView
_Software.Sf_category software
_Software.Sf_framecode NMRView
_Software.Entry_ID 19679
_Software.ID 3
_Software.Name NMRView
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Johnson, One Moon Scientific' . . 19679 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 19679 3
'data analysis' 19679 3
'peak picking' 19679 3
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 19679
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 19679
_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 . 700 . . . 19679 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 19679
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19679 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19679 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19679 1
4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19679 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 19679
_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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19679 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19679 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19679 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 19679
_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
1 '2D 1H-15N HSQC' . . . 19679 1
2 '2D 1H-13C HSQC' . . . 19679 1
3 '2D 1H-1H TOCSY' . . . 19679 1
4 '2D 1H-1H NOESY' . . . 19679 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.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 HIS HA H 1 4.6800 0.03 . 1 . . . A 1 HIS HA . 19679 1
2 . 1 1 1 1 HIS HB2 H 1 3.1480 0.03 . 2 . . . A 1 HIS HB2 . 19679 1
3 . 1 1 1 1 HIS HB3 H 1 3.2780 0.03 . 2 . . . A 1 HIS HB3 . 19679 1
4 . 1 1 1 1 HIS HD2 H 1 7.3870 0.03 . 1 . . . A 1 HIS HD2 . 19679 1
5 . 1 1 1 1 HIS HE1 H 1 8.6040 0.03 . 1 . . . A 1 HIS HE1 . 19679 1
6 . 1 1 1 1 HIS H H 1 8.3700 0.03 . 1 . . . A 1 HIS H1 . 19679 1
7 . 1 1 1 1 HIS CB C 13 28.7240 0.10 . 1 . . . A 1 HIS CB . 19679 1
8 . 1 1 1 1 HIS CD2 C 13 121.3000 0.10 . 1 . . . A 1 HIS CD2 . 19679 1
9 . 1 1 1 1 HIS CE1 C 13 136.3960 0.10 . 1 . . . A 1 HIS CE1 . 19679 1
10 . 1 1 2 2 GLN H H 1 8.8530 0.03 . 1 . . . A 2 GLN H . 19679 1
11 . 1 1 2 2 GLN HA H 1 4.4310 0.03 . 1 . . . A 2 GLN HA . 19679 1
12 . 1 1 2 2 GLN HB2 H 1 2.3250 0.03 . 2 . . . A 2 GLN HB2 . 19679 1
13 . 1 1 2 2 GLN HG2 H 1 1.9460 0.03 . 2 . . . A 2 GLN HG2 . 19679 1
14 . 1 1 2 2 GLN HG3 H 1 1.9950 0.03 . 2 . . . A 2 GLN HG3 . 19679 1
15 . 1 1 2 2 GLN CA C 13 55.7070 0.10 . 1 . . . A 2 GLN CA . 19679 1
16 . 1 1 2 2 GLN CG C 13 33.6520 0.10 . 1 . . . A 2 GLN CB . 19679 1
17 . 1 1 2 2 GLN CB C 13 28.9340 0.10 . 1 . . . A 2 GLN CG . 19679 1
18 . 1 1 2 2 GLN N N 15 124.3660 0.10 . 1 . . . A 2 GLN N . 19679 1
19 . 1 1 3 3 VAL H H 1 8.5060 0.03 . 1 . . . A 3 VAL H . 19679 1
20 . 1 1 3 3 VAL HA H 1 4.4360 0.03 . 1 . . . A 3 VAL HA . 19679 1
21 . 1 1 3 3 VAL HB H 1 2.0960 0.03 . 1 . . . A 3 VAL HB . 19679 1
22 . 1 1 3 3 VAL HG11 H 1 0.9860 0.03 . 2 . . . A 3 VAL HG11 . 19679 1
23 . 1 1 3 3 VAL HG12 H 1 0.9860 0.03 . 2 . . . A 3 VAL HG12 . 19679 1
24 . 1 1 3 3 VAL HG13 H 1 0.9860 0.03 . 2 . . . A 3 VAL HG13 . 19679 1
25 . 1 1 3 3 VAL HG21 H 1 0.9380 0.03 . 2 . . . A 3 VAL HG21 . 19679 1
26 . 1 1 3 3 VAL HG22 H 1 0.9380 0.03 . 2 . . . A 3 VAL HG22 . 19679 1
27 . 1 1 3 3 VAL HG23 H 1 0.9380 0.03 . 2 . . . A 3 VAL HG23 . 19679 1
28 . 1 1 3 3 VAL CA C 13 60.0510 0.10 . 1 . . . A 3 VAL CA . 19679 1
29 . 1 1 3 3 VAL CB C 13 32.5230 0.10 . 1 . . . A 3 VAL CB . 19679 1
30 . 1 1 3 3 VAL CG1 C 13 21.0490 0.10 . 2 . . . A 3 VAL CG1 . 19679 1
31 . 1 1 3 3 VAL CG2 C 13 20.1160 0.10 . 2 . . . A 3 VAL CG2 . 19679 1
32 . 1 1 3 3 VAL N N 15 124.2170 0.10 . 1 . . . A 3 VAL N . 19679 1
33 . 1 1 4 4 PRO HA H 1 4.3670 0.03 . 1 . . . A 4 PRO HA . 19679 1
34 . 1 1 4 4 PRO HB2 H 1 2.2540 0.03 . 2 . . . A 4 PRO HB2 . 19679 1
35 . 1 1 4 4 PRO HG2 H 1 1.9640 0.03 . 2 . . . A 4 PRO HG2 . 19679 1
36 . 1 1 4 4 PRO HG3 H 1 1.8670 0.03 . 2 . . . A 4 PRO HG3 . 19679 1
37 . 1 1 4 4 PRO HD2 H 1 3.8710 0.03 . 2 . . . A 4 PRO HD2 . 19679 1
38 . 1 1 4 4 PRO CA C 13 63.5920 0.10 . 1 . . . A 4 PRO CA . 19679 1
39 . 1 1 4 4 PRO CD C 13 51.1270 0.10 . 1 . . . A 4 PRO CD . 19679 1
40 . 1 1 5 5 SER H H 1 8.4290 0.03 . 1 . . . A 5 SER H . 19679 1
41 . 1 1 5 5 SER HA H 1 4.4510 0.03 . 1 . . . A 5 SER HA . 19679 1
42 . 1 1 5 5 SER HB2 H 1 3.8700 0.03 . 2 . . . A 5 SER HB2 . 19679 1
43 . 1 1 5 5 SER CA C 13 58.3280 0.10 . 1 . . . A 5 SER CA . 19679 1
44 . 1 1 5 5 SER CB C 13 64.0820 0.10 . 1 . . . A 5 SER CB . 19679 1
45 . 1 1 5 5 SER N N 15 116.6530 0.10 . 1 . . . A 5 SER N . 19679 1
46 . 1 1 6 6 GLY H H 1 8.2420 0.03 . 1 . . . A 6 GLY H . 19679 1
47 . 1 1 6 6 GLY HA2 H 1 4.1390 0.03 . 2 . . . A 6 GLY HA2 . 19679 1
48 . 1 1 6 6 GLY HA3 H 1 4.0600 0.03 . 2 . . . A 6 GLY HA3 . 19679 1
49 . 1 1 6 6 GLY CA C 13 44.5950 0.10 . 1 . . . A 6 GLY CA . 19679 1
50 . 1 1 6 6 GLY N N 15 110.6930 0.10 . 1 . . . A 6 GLY N . 19679 1
51 . 1 1 7 7 PRO HA H 1 4.3940 0.03 . 1 . . . A 7 PRO HA . 19679 1
52 . 1 1 7 7 PRO HB2 H 1 2.2410 0.03 . 2 . . . A 7 PRO HB2 . 19679 1
53 . 1 1 7 7 PRO HG2 H 1 1.8730 0.03 . 2 . . . A 7 PRO HG2 . 19679 1
54 . 1 1 7 7 PRO HG3 H 1 1.9840 0.03 . 2 . . . A 7 PRO HG3 . 19679 1
55 . 1 1 7 7 PRO HD2 H 1 3.5930 0.03 . 2 . . . A 7 PRO HD2 . 19679 1
56 . 1 1 7 7 PRO CA C 13 63.0330 0.10 . 1 . . . A 7 PRO CA . 19679 1
57 . 1 1 7 7 PRO CB C 13 32.1420 0.10 . 1 . . . A 7 PRO CB . 19679 1
58 . 1 1 7 7 PRO CG C 13 27.2000 0.10 . 1 . . . A 7 PRO CG . 19679 1
59 . 1 1 7 7 PRO CD C 13 49.7040 0.10 . 1 . . . A 7 PRO CD . 19679 1
60 . 1 1 8 8 ASN H H 1 8.3320 0.03 . 1 . . . A 8 ASN H . 19679 1
61 . 1 1 8 8 ASN HA H 1 4.6590 0.03 . 1 . . . A 8 ASN HA . 19679 1
62 . 1 1 8 8 ASN HB2 H 1 2.7340 0.03 . 2 . . . A 8 ASN HB2 . 19679 1
63 . 1 1 8 8 ASN HB3 H 1 2.7910 0.03 . 2 . . . A 8 ASN HB3 . 19679 1
64 . 1 1 8 8 ASN CA C 13 53.2190 0.10 . 1 . . . A 8 ASN CA . 19679 1
65 . 1 1 8 8 ASN CB C 13 38.8920 0.10 . 1 . . . A 8 ASN CB . 19679 1
66 . 1 1 8 8 ASN N N 15 119.7430 0.10 . 1 . . . A 8 ASN N . 19679 1
67 . 1 1 9 9 PRO HA H 1 4.5750 0.03 . 1 . . . A 9 PRO HA . 19679 1
68 . 1 1 9 9 PRO HB2 H 1 2.3100 0.03 . 2 . . . A 9 PRO HB2 . 19679 1
69 . 1 1 9 9 PRO HB3 H 1 2.0460 0.03 . 2 . . . A 9 PRO HB3 . 19679 1
70 . 1 1 9 9 PRO HG2 H 1 1.9190 0.03 . 2 . . . A 9 PRO HG2 . 19679 1
71 . 1 1 9 9 PRO HG3 H 1 1.8100 0.03 . 2 . . . A 9 PRO HG3 . 19679 1
72 . 1 1 9 9 PRO HD2 H 1 3.5270 0.03 . 2 . . . A 9 PRO HD2 . 19679 1
73 . 1 1 9 9 PRO CA C 13 62.3770 0.10 . 1 . . . A 9 PRO CA . 19679 1
74 . 1 1 9 9 PRO CB C 13 32.0450 0.10 . 1 . . . A 9 PRO CB . 19679 1
75 . 1 1 9 9 PRO CD C 13 50.3400 0.10 . 1 . . . A 9 PRO CD . 19679 1
76 . 1 1 10 10 LEU H H 1 8.1600 0.03 . 1 . . . A 10 LEU H . 19679 1
77 . 1 1 10 10 LEU HA H 1 4.2190 0.03 . 1 . . . A 10 LEU HA . 19679 1
78 . 1 1 10 10 LEU HB2 H 1 1.4330 0.03 . 2 . . . A 10 LEU HB2 . 19679 1
79 . 1 1 10 10 LEU HB3 H 1 1.5800 0.03 . 2 . . . A 10 LEU HB3 . 19679 1
80 . 1 1 10 10 LEU HG H 1 1.5360 0.03 . 1 . . . A 10 LEU HG . 19679 1
81 . 1 1 10 10 LEU HD11 H 1 0.8910 0.03 . 2 . . . A 10 LEU HD11 . 19679 1
82 . 1 1 10 10 LEU HD12 H 1 0.8910 0.03 . 2 . . . A 10 LEU HD12 . 19679 1
83 . 1 1 10 10 LEU HD13 H 1 0.8910 0.03 . 2 . . . A 10 LEU HD13 . 19679 1
84 . 1 1 10 10 LEU HD21 H 1 0.8260 0.03 . 2 . . . A 10 LEU HD21 . 19679 1
85 . 1 1 10 10 LEU HD22 H 1 0.8260 0.03 . 2 . . . A 10 LEU HD22 . 19679 1
86 . 1 1 10 10 LEU HD23 H 1 0.8260 0.03 . 2 . . . A 10 LEU HD23 . 19679 1
87 . 1 1 10 10 LEU CA C 13 55.2840 0.10 . 1 . . . A 10 LEU CA . 19679 1
88 . 1 1 10 10 LEU CB C 13 42.0460 0.10 . 1 . . . A 10 LEU CB . 19679 1
89 . 1 1 10 10 LEU CG C 13 27.0500 0.10 . 1 . . . A 10 LEU CG . 19679 1
90 . 1 1 10 10 LEU CD1 C 13 24.8400 0.10 . 2 . . . A 10 LEU CD1 . 19679 1
91 . 1 1 10 10 LEU CD2 C 13 23.2810 0.10 . 2 . . . A 10 LEU CD2 . 19679 1
92 . 1 1 10 10 LEU N N 15 120.4110 0.10 . 1 . . . A 10 LEU N . 19679 1
93 . 1 1 11 11 HIS H H 1 8.2880 0.03 . 1 . . . A 11 HIS H . 19679 1
94 . 1 1 11 11 HIS HA H 1 4.6780 0.03 . 1 . . . A 11 HIS HA . 19679 1
95 . 1 1 11 11 HIS HB2 H 1 3.1510 0.03 . 2 . . . A 11 HIS HB2 . 19679 1
96 . 1 1 11 11 HIS HB3 H 1 3.2790 0.03 . 2 . . . A 11 HIS HB3 . 19679 1
97 . 1 1 11 11 HIS HD2 H 1 7.2530 0.03 . 1 . . . A 11 HIS HD2 . 19679 1
98 . 1 1 11 11 HIS HE1 H 1 8.6620 0.03 . 1 . . . A 11 HIS HE1 . 19679 1
99 . 1 1 11 11 HIS CA C 13 54.9680 0.10 . 1 . . . A 11 HIS CA . 19679 1
100 . 1 1 11 11 HIS CD2 C 13 119.9860 0.10 . 1 . . . A 11 HIS CD2 . 19679 1
101 . 1 1 11 11 HIS CE1 C 13 137.2960 0.10 . 1 . . . A 11 HIS CE1 . 19679 1
102 . 1 1 11 11 HIS N N 15 118.0560 0.10 . 1 . . . A 11 HIS N . 19679 1
103 . 1 1 13 13 LYS H H 1 8.3050 0.03 . 1 . . . A 13 LYS H . 19679 1
104 . 1 1 13 13 LYS HA H 1 4.2640 0.03 . 1 . . . A 13 LYS HA . 19679 1
105 . 1 1 13 13 LYS HB2 H 1 1.8650 0.03 . 2 . . . A 13 LYS HB2 . 19679 1
106 . 1 1 13 13 LYS HB3 H 1 1.7400 0.03 . 2 . . . A 13 LYS HB3 . 19679 1
107 . 1 1 13 13 LYS HG2 H 1 1.4190 0.03 . 2 . . . A 13 LYS HG2 . 19679 1
108 . 1 1 13 13 LYS HD2 H 1 1.6610 0.03 . 2 . . . A 13 LYS HD2 . 19679 1
109 . 1 1 13 13 LYS CA C 13 56.2230 0.10 . 1 . . . A 13 LYS CA . 19679 1
110 . 1 1 13 13 LYS CB C 13 32.4680 0.10 . 1 . . . A 13 LYS CB . 19679 1
111 . 1 1 13 13 LYS CG C 13 24.7160 0.10 . 1 . . . A 13 LYS CG . 19679 1
112 . 1 1 13 13 LYS CE C 13 42.1700 0.10 . 1 . . . A 13 LYS CE . 19679 1
113 . 1 1 13 13 LYS N N 15 105.3460 0.10 . 1 . . . A 13 LYS N . 19679 1
114 . 1 1 14 14 LYS H H 1 8.2650 0.03 . 1 . . . A 14 LYS H . 19679 1
115 . 1 1 14 14 LYS HA H 1 4.2970 0.03 . 1 . . . A 14 LYS HA . 19679 1
116 . 1 1 14 14 LYS HB2 H 1 1.8490 0.03 . 2 . . . A 14 LYS HB2 . 19679 1
117 . 1 1 14 14 LYS HB3 H 1 1.7430 0.03 . 2 . . . A 14 LYS HB3 . 19679 1
118 . 1 1 14 14 LYS HG2 H 1 1.4310 0.03 . 2 . . . A 14 LYS HG2 . 19679 1
119 . 1 1 14 14 LYS HD2 H 1 1.6650 0.03 . 2 . . . A 14 LYS HD2 . 19679 1
120 . 1 1 14 14 LYS HE2 H 1 3.6420 0.03 . 2 . . . A 14 LYS HE2 . 19679 1
121 . 1 1 14 14 LYS CA C 13 56.4450 0.10 . 1 . . . A 14 LYS CA . 19679 1
122 . 1 1 14 14 LYS CB C 13 33.0780 0.10 . 1 . . . A 14 LYS CB . 19679 1
123 . 1 1 14 14 LYS CD C 13 29.1310 0.10 . 1 . . . A 14 LYS CD . 19679 1
124 . 1 1 14 14 LYS N N 15 122.0250 0.10 . 1 . . . A 14 LYS N . 19679 1
stop_
save_