data_19062
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 19062
_Entry.Title
;
Atomic-resolution structure of a cross-beta protofilament
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2013-02-27
_Entry.Accession_date 2013-02-27
_Entry.Last_release_date 2013-09-04
_Entry.Original_release_date 2013-09-04
_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 SOLID-STATE
_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 Anthony Fitzpatrick . W. . 19062
2 Galia Debelouchina . T. . 19062
3 Marvin Bayro . J. . 19062
4 Daniel Clare . K. . 19062
5 Marc Caporini . A. . 19062
6 Vikram Bajaj . S. . 19062
7 Christopher Jaroniec . P. . 19062
8 Luchun Wang . . . 19062
9 Vladimir Ladizhansky . . . 19062
10 Shirley Muller . . . 19062
11 Cait MacPhee . E. . 19062
12 Christopher Waudby . A. . 19062
13 Helen Mott . R. . 19062
14 Alfonso 'de Simone' . . . 19062
15 Tuomas Knowles . P. . 19062
16 Helen Saibil . R. . 19062
17 Michele Vendruscolo . . . 19062
18 Elena Orlova . V. . 19062
19 Robert Griffin . G. . 19062
20 Christopher Dobson . M. . 19062
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' . 19062
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'Amyloid fibril' . 19062
'Cross-beta structure' . 19062
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 19062
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 57 19062
'15N chemical shifts' 11 19062
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 . . 2013-09-04 2013-02-27 original author . 19062
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2M5N 'BMRB Entry Tracking System' 19062
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 19062
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 23513222
_Citation.Full_citation .
_Citation.Title 'Atomic structure and hierarchical assembly of a cross- amyloid fibril.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.'
_Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America'
_Citation.Journal_volume 110
_Citation.Journal_issue 14
_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 5468
_Citation.Page_last 5473
_Citation.Year 2013
_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 Anthony Fitzpatrick . W.P. . 19062 1
2 Galia Debelouchina . T. . 19062 1
3 Marvin Bayro . J. . 19062 1
4 Daniel Clare . K. . 19062 1
5 Marc Caporini . A. . 19062 1
6 Vikram Bajaj . S. . 19062 1
7 Christopher Jaroniec . P. . 19062 1
8 Luchun Wang . . . 19062 1
9 Vladimir Ladizhansky . . . 19062 1
10 Shirley Muller . A. . 19062 1
11 Cait MacPhee . E. . 19062 1
12 Christopher Waudby . A. . 19062 1
13 Helen Mott . R. . 19062 1
14 Alfonso 'De Simone' . . . 19062 1
15 Tuomas Knowles . P.J. . 19062 1
16 Helen Saibil . R. . 19062 1
17 Michele Vendruscolo . . . 19062 1
18 Elena Orlova . V. . 19062 1
19 Robert Griffin . G. . 19062 1
20 Christopher Dobson . M. . 19062 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 19062
_Assembly.ID 1
_Assembly.Name 'cross-beta protofilament'
_Assembly.BMRB_code .
_Assembly.Number_of_components 4
_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 'cross-beta protofilament 1' 1 $protofilament_part1 A . yes native no no . . . 19062 1
2 'cross-beta protofilament 2' 1 $protofilament_part1 B . yes native no no . . . 19062 1
3 'cross-beta protofilament 3' 1 $protofilament_part1 C . yes native no no . . . 19062 1
4 'cross-beta protofilament 4' 1 $protofilament_part1 D . yes native no no . . . 19062 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_protofilament_part1
_Entity.Sf_category entity
_Entity.Sf_framecode protofilament_part1
_Entity.Entry_ID 19062
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name protofilament_part1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A,B,C,D
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code YTIAALLSPYS
_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 11
_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 1198.378
_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 TYR . 19062 1
2 2 THR . 19062 1
3 3 ILE . 19062 1
4 4 ALA . 19062 1
5 5 ALA . 19062 1
6 6 LEU . 19062 1
7 7 LEU . 19062 1
8 8 SER . 19062 1
9 9 PRO . 19062 1
10 10 TYR . 19062 1
11 11 SER . 19062 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
. TYR 1 1 19062 1
. THR 2 2 19062 1
. ILE 3 3 19062 1
. ALA 4 4 19062 1
. ALA 5 5 19062 1
. LEU 6 6 19062 1
. LEU 7 7 19062 1
. SER 8 8 19062 1
. PRO 9 9 19062 1
. TYR 10 10 19062 1
. SER 11 11 19062 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 19062
_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 $protofilament_part1 . 10116 'not applicable' . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 19062 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 19062
_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 $protofilament_part1 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 19062 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 19062
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '10% acetonitrile/water solution'
_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 TTR(105-115) '[U-100% 13C; U-100% 15N]' . . 1 $protofilament_part1 . . 15 . . mg/mL . . . . 19062 1
2 acetonitrile 'natural abundance' . . . . . . 10 . . % . . . . 19062 1
3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19062 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 19062
_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 2 . pH 19062 1
pressure 1 . atm 19062 1
temperature 298 . K 19062 1
stop_
save_
############################
# Computer software used #
############################
save_CNSSOLVE
_Software.Sf_category software
_Software.Sf_framecode CNSSOLVE
_Software.Entry_ID 19062
_Software.ID 1
_Software.Name CNSSOLVE
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19062 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 19062 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 19062
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'Equipped with a triple-channel 3.2 mm E-free MAS probe.'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model N/A
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 900
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 19062
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details 'Custom-built spectrometer utilizing a triple-channel 3.2 mm Bruker E-free MAS probe.'
_NMR_spectrometer.Manufacturer N/A
_NMR_spectrometer.Model N/A
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_3
_NMR_spectrometer.Entry_ID 19062
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details 'Custom-built spectrometer equipped with a 4 mm 1H/13C/15N Varian-Chemagnetix probe.'
_NMR_spectrometer.Manufacturer N/A
_NMR_spectrometer.Model N/A
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 19062
_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 N/A . 900 'Equipped with a triple-channel 3.2 mm E-free MAS probe.' . . 19062 1
2 spectrometer_2 N/A N/A . 750 'Custom-built spectrometer utilizing a triple-channel 3.2 mm Bruker E-free MAS probe.' . . 19062 1
3 spectrometer_3 N/A N/A . 500 'Custom-built spectrometer equipped with a 4 mm 1H/13C/15N Varian-Chemagnetix probe.' . . 19062 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 19062
_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 '1D DQ-DRAWS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19062 1
2 REDOR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19062 1
3 ZF-TEDOR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19062 1
4 '2D PDSD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19062 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 19062
_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 . . . . . . . . . 19062 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19062 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 19062
_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 '1D DQ-DRAWS' . . . 19062 1
2 REDOR . . . 19062 1
3 ZF-TEDOR . . . 19062 1
4 '2D PDSD' . . . 19062 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 TYR C C 13 172.000 0.02 . 1 . . . A 1 TYR C . 19062 1
2 . 1 1 1 1 TYR CA C 13 56.300 0.02 . 1 . . . A 1 TYR CA . 19062 1
3 . 1 1 1 1 TYR CB C 13 36.500 0.02 . 1 . . . A 1 TYR CB . 19062 1
4 . 1 1 1 1 TYR CG C 13 124.500 0.02 . 1 . . . A 1 TYR CG . 19062 1
5 . 1 1 1 1 TYR CD1 C 13 134.500 0.02 . 3 . . . A 1 TYR CD1 . 19062 1
6 . 1 1 1 1 TYR CD2 C 13 133.400 0.02 . 3 . . . A 1 TYR CD2 . 19062 1
7 . 1 1 1 1 TYR CE1 C 13 118.700 0.02 . 3 . . . A 1 TYR CE1 . 19062 1
8 . 1 1 1 1 TYR CE2 C 13 117.800 0.02 . 3 . . . A 1 TYR CE2 . 19062 1
9 . 1 1 1 1 TYR CZ C 13 160.000 0.02 . 1 . . . A 1 TYR CZ . 19062 1
10 . 1 1 1 1 TYR N N 15 39.200 0.02 . 1 . . . A 1 TYR N . 19062 1
11 . 1 1 2 2 THR C C 13 173.500 0.02 . 1 . . . A 2 THR C . 19062 1
12 . 1 1 2 2 THR CA C 13 62.600 0.02 . 1 . . . A 2 THR CA . 19062 1
13 . 1 1 2 2 THR CB C 13 72.500 0.02 . 1 . . . A 2 THR CB . 19062 1
14 . 1 1 2 2 THR CG2 C 13 20.000 0.02 . 1 . . . A 2 THR CG2 . 19062 1
15 . 1 1 2 2 THR N N 15 117.000 0.02 . 1 . . . A 2 THR N . 19062 1
16 . 1 1 3 3 ILE C C 13 174.100 0.02 . 1 . . . A 3 ILE C . 19062 1
17 . 1 1 3 3 ILE CA C 13 60.200 0.02 . 1 . . . A 3 ILE CA . 19062 1
18 . 1 1 3 3 ILE CB C 13 41.800 0.02 . 1 . . . A 3 ILE CB . 19062 1
19 . 1 1 3 3 ILE CG1 C 13 28.200 0.02 . 1 . . . A 3 ILE CG1 . 19062 1
20 . 1 1 3 3 ILE CG2 C 13 17.000 0.02 . 1 . . . A 3 ILE CG2 . 19062 1
21 . 1 1 3 3 ILE CD1 C 13 14.600 0.02 . 1 . . . A 3 ILE CD1 . 19062 1
22 . 1 1 3 3 ILE N N 15 127.000 0.02 . 1 . . . A 3 ILE N . 19062 1
23 . 1 1 4 4 ALA C C 13 174.500 0.02 . 1 . . . A 4 ALA C . 19062 1
24 . 1 1 4 4 ALA CA C 13 49.900 0.02 . 1 . . . A 4 ALA CA . 19062 1
25 . 1 1 4 4 ALA CB C 13 22.100 0.02 . 1 . . . A 4 ALA CB . 19062 1
26 . 1 1 4 4 ALA N N 15 128.000 0.02 . 1 . . . A 4 ALA N . 19062 1
27 . 1 1 5 5 ALA C C 13 173.300 0.02 . 1 . . . A 5 ALA C . 19062 1
28 . 1 1 5 5 ALA CA C 13 50.300 0.02 . 1 . . . A 5 ALA CA . 19062 1
29 . 1 1 5 5 ALA CB C 13 22.900 0.02 . 1 . . . A 5 ALA CB . 19062 1
30 . 1 1 5 5 ALA N N 15 125.100 0.02 . 1 . . . A 5 ALA N . 19062 1
31 . 1 1 6 6 LEU C C 13 174.200 0.02 . 1 . . . A 6 LEU C . 19062 1
32 . 1 1 6 6 LEU CA C 13 54.400 0.02 . 1 . . . A 6 LEU CA . 19062 1
33 . 1 1 6 6 LEU CB C 13 45.500 0.02 . 1 . . . A 6 LEU CB . 19062 1
34 . 1 1 6 6 LEU CG C 13 29.400 0.02 . 1 . . . A 6 LEU CG . 19062 1
35 . 1 1 6 6 LEU CD1 C 13 23.900 0.02 . 2 . . . A 6 LEU CD1 . 19062 1
36 . 1 1 6 6 LEU CD2 C 13 28.200 0.02 . 2 . . . A 6 LEU CD2 . 19062 1
37 . 1 1 6 6 LEU N N 15 127.000 0.02 . 1 . . . A 6 LEU N . 19062 1
38 . 1 1 7 7 LEU C C 13 173.900 0.02 . 1 . . . A 7 LEU C . 19062 1
39 . 1 1 7 7 LEU CA C 13 54.100 0.02 . 1 . . . A 7 LEU CA . 19062 1
40 . 1 1 7 7 LEU CB C 13 44.300 0.02 . 1 . . . A 7 LEU CB . 19062 1
41 . 1 1 7 7 LEU CG C 13 29.900 0.02 . 1 . . . A 7 LEU CG . 19062 1
42 . 1 1 7 7 LEU CD1 C 13 27.700 0.02 . 2 . . . A 7 LEU CD1 . 19062 1
43 . 1 1 7 7 LEU CD2 C 13 25.300 0.02 . 2 . . . A 7 LEU CD2 . 19062 1
44 . 1 1 7 7 LEU N N 15 127.500 0.02 . 1 . . . A 7 LEU N . 19062 1
45 . 1 1 8 8 SER C C 13 173.600 0.02 . 1 . . . A 8 SER C . 19062 1
46 . 1 1 8 8 SER CA C 13 55.400 0.02 . 1 . . . A 8 SER CA . 19062 1
47 . 1 1 8 8 SER CB C 13 63.200 0.02 . 1 . . . A 8 SER CB . 19062 1
48 . 1 1 8 8 SER N N 15 117.200 0.02 . 1 . . . A 8 SER N . 19062 1
49 . 1 1 9 9 PRO C C 13 174.800 0.02 . 1 . . . A 9 PRO C . 19062 1
50 . 1 1 9 9 PRO CA C 13 62.600 0.02 . 1 . . . A 9 PRO CA . 19062 1
51 . 1 1 9 9 PRO CB C 13 32.600 0.02 . 1 . . . A 9 PRO CB . 19062 1
52 . 1 1 9 9 PRO CG C 13 28.000 0.02 . 1 . . . A 9 PRO CG . 19062 1
53 . 1 1 9 9 PRO CD C 13 49.600 0.02 . 1 . . . A 9 PRO CD . 19062 1
54 . 1 1 9 9 PRO N N 15 135.800 0.02 . 1 . . . A 9 PRO N . 19062 1
55 . 1 1 10 10 TYR C C 13 173.600 0.02 . 1 . . . A 10 TYR C . 19062 1
56 . 1 1 10 10 TYR CA C 13 57.700 0.02 . 1 . . . A 10 TYR CA . 19062 1
57 . 1 1 10 10 TYR CB C 13 43.800 0.02 . 1 . . . A 10 TYR CB . 19062 1
58 . 1 1 10 10 TYR CG C 13 128.700 0.02 . 1 . . . A 10 TYR CG . 19062 1
59 . 1 1 10 10 TYR CD1 C 13 133.600 0.02 . 3 . . . A 10 TYR CD1 . 19062 1
60 . 1 1 10 10 TYR CD2 C 13 133.600 0.02 . 3 . . . A 10 TYR CD2 . 19062 1
61 . 1 1 10 10 TYR CE1 C 13 118.300 0.02 . 3 . . . A 10 TYR CE1 . 19062 1
62 . 1 1 10 10 TYR CE2 C 13 118.300 0.02 . 3 . . . A 10 TYR CE2 . 19062 1
63 . 1 1 10 10 TYR CZ C 13 157.400 0.02 . 1 . . . A 10 TYR CZ . 19062 1
64 . 1 1 10 10 TYR N N 15 127.300 0.02 . 1 . . . A 10 TYR N . 19062 1
65 . 1 1 11 11 SER C C 13 181.900 0.02 . 1 . . . A 11 SER C . 19062 1
66 . 1 1 11 11 SER CA C 13 57.800 0.02 . 1 . . . A 11 SER CA . 19062 1
67 . 1 1 11 11 SER CB C 13 000.000 0.00 . 1 . . . A 11 SER CB . 19062 1
68 . 1 1 11 11 SER N N 15 000.000 0.00 . 1 . . . A 11 SER N . 19062 1
stop_
save_