data_30265
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 30265
_Entry.Title
;
Peptide 38148 modified from fragment 41-60 of Plasmodium falciparum Thrombospondin-Related Sporozoite Protein (TRSP)
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2017-03-03
_Entry.Accession_date 2017-03-03
_Entry.Last_release_date 2017-05-31
_Entry.Original_release_date 2017-05-31
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 A. Bermudez A. . . . 30265
2 M. Patarroyo M. E. . . 30265
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'Alpha-helix residues 8-18' . 30265
'CELL INVASION' . 30265
'Chemically synthesized' . 30265
'Modified peptide' . 30265
'Pf-TRSP protein' . 30265
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 30265
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 126 30265
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 . . 2018-07-30 . original BMRB . 30265
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 5V2B 'BMRB Entry Tracking System' 30265
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 30265
_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
;
Peptide 38148 modified from fragment 41-60 of Plasmodium falciparum Thrombospondin-Related Sporozoite Protein (TRSP)
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 A. Bermudez A. . . . 30265 1
2 M. Patarroyo M. E. . . 30265 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 30265
_Assembly.ID 1
_Assembly.Name 'Thrombospondin-related sporozoite protein'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_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 entity_1 1 $entity_1 A A yes . . . . . . 30265 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 30265
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
SDTRYNKSFINNKHLNEHAH
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 20
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment 'UNP residues 41-60'
_Entity.Mutation 'V43T, R53K, L54H'
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 2431.622
_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 . SER . 30265 1
2 . ASP . 30265 1
3 . THR . 30265 1
4 . ARG . 30265 1
5 . TYR . 30265 1
6 . ASN . 30265 1
7 . LYS . 30265 1
8 . SER . 30265 1
9 . PHE . 30265 1
10 . ILE . 30265 1
11 . ASN . 30265 1
12 . ASN . 30265 1
13 . LYS . 30265 1
14 . HIS . 30265 1
15 . LEU . 30265 1
16 . ASN . 30265 1
17 . GLU . 30265 1
18 . HIS . 30265 1
19 . ALA . 30265 1
20 . HIS . 30265 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 30265 1
. ASP 2 2 30265 1
. THR 3 3 30265 1
. ARG 4 4 30265 1
. TYR 5 5 30265 1
. ASN 6 6 30265 1
. LYS 7 7 30265 1
. SER 8 8 30265 1
. PHE 9 9 30265 1
. ILE 10 10 30265 1
. ASN 11 11 30265 1
. ASN 12 12 30265 1
. LYS 13 13 30265 1
. HIS 14 14 30265 1
. LEU 15 15 30265 1
. ASN 16 16 30265 1
. GLU 17 17 30265 1
. HIS 18 18 30265 1
. ALA 19 19 30265 1
. HIS 20 20 30265 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 30265
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 36329 organism . 'Plasmodium falciparum' 'Plasmodium falciparum' . . Eukaryota . Plasmodium falciparum . . . . . . . . . . . . . 30265 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 30265
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30265 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 30265
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '16.6 mg/mL 38148, trifluoroethanol/water'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system trifluoroethanol/water
_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_1 'natural abundance' . . 1 $entity_1 . . 16.6 . . mg/mL 0.1 . . . 30265 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 30265
_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 3.7 0.1 pH 30265 1
pressure 1 . . 30265 1
temperature 295 0.1 K 30265 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID 30265
_Sample_condition_list.ID 2
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 3.7 0.1 pH 30265 2
pressure 1 . . 30265 2
temperature 285 0.1 K 30265 2
stop_
save_
save_sample_conditions_3
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_3
_Sample_condition_list.Entry_ID 30265
_Sample_condition_list.ID 3
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 3.7 0.1 pH 30265 3
pressure 1 . . 30265 3
temperature 305 0.1 K 30265 3
stop_
save_
save_sample_conditions_4
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_4
_Sample_condition_list.Entry_ID 30265
_Sample_condition_list.ID 4
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 3.7 0.1 pH 30265 4
pressure 1 . . 30265 4
temperature 315 0.1 K 30265 4
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 30265
_Software.ID 1
_Software.Type .
_Software.Name InsightII
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Accelrys Software Inc.' . . 30265 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'geometry optimization' 30265 1
refinement 30265 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 30265
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 30265
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker DRX . 600 . . . 30265 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 30265
_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; 2D 1H-1H TOCSY; 2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30265 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30265 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30265 1
4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30265 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 30265
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30265 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 30265
_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 $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_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 DQF-COSY; 2D 1H-1H TOCSY; 2D 1H-1H NOESY' . . . 30265 1
2 '2D 1H-1H TOCSY' . . . 30265 1
3 '2D 1H-1H TOCSY' . . . 30265 1
4 '2D 1H-1H TOCSY' . . . 30265 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 SER H H 1 8.160 0.02 . 1 . . . . A 1 SER H1 . 30265 1
2 . 1 1 1 1 SER HA H 1 4.250 0.02 . 1 . . . . A 1 SER HA . 30265 1
3 . 1 1 1 1 SER HB2 H 1 3.730 0.02 . 1 . . . . A 1 SER HB2 . 30265 1
4 . 1 1 1 1 SER HB3 H 1 3.780 0.02 . 1 . . . . A 1 SER HB3 . 30265 1
5 . 1 1 2 2 ASP H H 1 8.460 0.02 . 1 . . . . A 2 ASP H . 30265 1
6 . 1 1 2 2 ASP HA H 1 4.631 0.02 . 1 . . . . A 2 ASP HA . 30265 1
7 . 1 1 2 2 ASP HB2 H 1 2.763 0.02 . 1 . . . . A 2 ASP HB2 . 30265 1
8 . 1 1 2 2 ASP HB3 H 1 2.831 0.02 . 1 . . . . A 2 ASP HB3 . 30265 1
9 . 1 1 3 3 THR H H 1 7.880 0.02 . 1 . . . . A 3 THR H . 30265 1
10 . 1 1 3 3 THR HA H 1 4.120 0.02 . 1 . . . . A 3 THR HA . 30265 1
11 . 1 1 3 3 THR HB H 1 4.050 0.02 . 1 . . . . A 3 THR HB . 30265 1
12 . 1 1 3 3 THR HG21 H 1 1.120 0.02 . 1 . . . . A 3 THR HG21 . 30265 1
13 . 1 1 3 3 THR HG22 H 1 1.120 0.02 . 1 . . . . A 3 THR HG22 . 30265 1
14 . 1 1 3 3 THR HG23 H 1 1.120 0.02 . 1 . . . . A 3 THR HG23 . 30265 1
15 . 1 1 4 4 ARG H H 1 7.936 0.02 . 1 . . . . A 4 ARG H . 30265 1
16 . 1 1 4 4 ARG HA H 1 4.080 0.02 . 1 . . . . A 4 ARG HA . 30265 1
17 . 1 1 4 4 ARG HB2 H 1 1.734 0.02 . 2 . . . . A 4 ARG HB2 . 30265 1
18 . 1 1 4 4 ARG HB3 H 1 1.734 0.02 . 2 . . . . A 4 ARG HB3 . 30265 1
19 . 1 1 4 4 ARG HG2 H 1 1.680 0.02 . 2 . . . . A 4 ARG HG2 . 30265 1
20 . 1 1 4 4 ARG HG3 H 1 1.680 0.02 . 2 . . . . A 4 ARG HG3 . 30265 1
21 . 1 1 4 4 ARG HD2 H 1 2.802 0.02 . 2 . . . . A 4 ARG HD2 . 30265 1
22 . 1 1 4 4 ARG HD3 H 1 2.802 0.02 . 2 . . . . A 4 ARG HD3 . 30265 1
23 . 1 1 5 5 TYR H H 1 7.710 0.02 . 1 . . . . A 5 TYR H . 30265 1
24 . 1 1 5 5 TYR HA H 1 4.350 0.02 . 1 . . . . A 5 TYR HA . 30265 1
25 . 1 1 5 5 TYR HB2 H 1 2.780 0.02 . 1 . . . . A 5 TYR HB2 . 30265 1
26 . 1 1 5 5 TYR HB3 H 1 2.980 0.02 . 1 . . . . A 5 TYR HB3 . 30265 1
27 . 1 1 5 5 TYR HD1 H 1 7.078 0.02 . 3 . . . . A 5 TYR HD1 . 30265 1
28 . 1 1 5 5 TYR HD2 H 1 7.078 0.02 . 3 . . . . A 5 TYR HD2 . 30265 1
29 . 1 1 5 5 TYR HE1 H 1 6.962 0.02 . 3 . . . . A 5 TYR HE1 . 30265 1
30 . 1 1 5 5 TYR HE2 H 1 6.962 0.02 . 3 . . . . A 5 TYR HE2 . 30265 1
31 . 1 1 6 6 ASN H H 1 7.870 0.02 . 1 . . . . A 6 ASN H . 30265 1
32 . 1 1 6 6 ASN HA H 1 4.500 0.02 . 1 . . . . A 6 ASN HA . 30265 1
33 . 1 1 6 6 ASN HB2 H 1 2.990 0.02 . 1 . . . . A 6 ASN HB2 . 30265 1
34 . 1 1 6 6 ASN HB3 H 1 2.700 0.02 . 1 . . . . A 6 ASN HB3 . 30265 1
35 . 1 1 6 6 ASN HD21 H 1 7.186 0.02 . 1 . . . . A 6 ASN HD21 . 30265 1
36 . 1 1 6 6 ASN HD22 H 1 7.078 0.02 . 1 . . . . A 6 ASN HD22 . 30265 1
37 . 1 1 7 7 LYS H H 1 8.180 0.02 . 1 . . . . A 7 LYS H . 30265 1
38 . 1 1 7 7 LYS HA H 1 4.080 0.02 . 1 . . . . A 7 LYS HA . 30265 1
39 . 1 1 7 7 LYS HB2 H 1 1.780 0.02 . 2 . . . . A 7 LYS HB2 . 30265 1
40 . 1 1 7 7 LYS HB3 H 1 1.780 0.02 . 2 . . . . A 7 LYS HB3 . 30265 1
41 . 1 1 7 7 LYS HG2 H 1 1.320 0.02 . 2 . . . . A 7 LYS HG2 . 30265 1
42 . 1 1 7 7 LYS HG3 H 1 1.320 0.02 . 2 . . . . A 7 LYS HG3 . 30265 1
43 . 1 1 7 7 LYS HE2 H 1 2.960 0.02 . 2 . . . . A 7 LYS HE2 . 30265 1
44 . 1 1 7 7 LYS HE3 H 1 2.960 0.02 . 2 . . . . A 7 LYS HE3 . 30265 1
45 . 1 1 8 8 SER H H 1 8.040 0.02 . 1 . . . . A 8 SER H . 30265 1
46 . 1 1 8 8 SER HA H 1 4.170 0.02 . 1 . . . . A 8 SER HA . 30265 1
47 . 1 1 8 8 SER HB2 H 1 3.650 0.02 . 1 . . . . A 8 SER HB2 . 30265 1
48 . 1 1 8 8 SER HB3 H 1 3.750 0.02 . 1 . . . . A 8 SER HB3 . 30265 1
49 . 1 1 9 9 PHE H H 1 7.860 0.02 . 1 . . . . A 9 PHE H . 30265 1
50 . 1 1 9 9 PHE HA H 1 4.320 0.02 . 1 . . . . A 9 PHE HA . 30265 1
51 . 1 1 9 9 PHE HB2 H 1 2.780 0.02 . 1 . . . . A 9 PHE HB2 . 30265 1
52 . 1 1 9 9 PHE HB3 H 1 3.050 0.02 . 1 . . . . A 9 PHE HB3 . 30265 1
53 . 1 1 9 9 PHE HD1 H 1 7.088 0.02 . 3 . . . . A 9 PHE HD1 . 30265 1
54 . 1 1 9 9 PHE HD2 H 1 7.088 0.02 . 3 . . . . A 9 PHE HD2 . 30265 1
55 . 1 1 9 9 PHE HE1 H 1 7.088 0.02 . 3 . . . . A 9 PHE HE1 . 30265 1
56 . 1 1 9 9 PHE HE2 H 1 7.088 0.02 . 3 . . . . A 9 PHE HE2 . 30265 1
57 . 1 1 10 10 ILE H H 1 7.670 0.02 . 1 . . . . A 10 ILE H . 30265 1
58 . 1 1 10 10 ILE HA H 1 3.720 0.02 . 1 . . . . A 10 ILE HA . 30265 1
59 . 1 1 10 10 ILE HB H 1 1.780 0.02 . 1 . . . . A 10 ILE HB . 30265 1
60 . 1 1 10 10 ILE HG12 H 1 1.420 0.02 . 1 . . . . A 10 ILE HG12 . 30265 1
61 . 1 1 10 10 ILE HG13 H 1 1.300 0.02 . 1 . . . . A 10 ILE HG13 . 30265 1
62 . 1 1 10 10 ILE HD11 H 1 0.750 0.02 . 1 . . . . A 10 ILE HD11 . 30265 1
63 . 1 1 10 10 ILE HD12 H 1 0.750 0.02 . 1 . . . . A 10 ILE HD12 . 30265 1
64 . 1 1 10 10 ILE HD13 H 1 0.750 0.02 . 1 . . . . A 10 ILE HD13 . 30265 1
65 . 1 1 11 11 ASN H H 1 8.060 0.02 . 1 . . . . A 11 ASN H . 30265 1
66 . 1 1 11 11 ASN HA H 1 4.480 0.02 . 1 . . . . A 11 ASN HA . 30265 1
67 . 1 1 11 11 ASN HB2 H 1 2.730 0.02 . 1 . . . . A 11 ASN HB2 . 30265 1
68 . 1 1 11 11 ASN HB3 H 1 2.610 0.02 . 1 . . . . A 11 ASN HB3 . 30265 1
69 . 1 1 11 11 ASN HD21 H 1 7.210 0.02 . 1 . . . . A 11 ASN HD21 . 30265 1
70 . 1 1 11 11 ASN HD22 H 1 7.073 0.02 . 1 . . . . A 11 ASN HD22 . 30265 1
71 . 1 1 12 12 ASN H H 1 8.013 0.02 . 1 . . . . A 12 ASN H . 30265 1
72 . 1 1 12 12 ASN HA H 1 4.412 0.02 . 1 . . . . A 12 ASN HA . 30265 1
73 . 1 1 12 12 ASN HB2 H 1 2.600 0.02 . 1 . . . . A 12 ASN HB2 . 30265 1
74 . 1 1 12 12 ASN HB3 H 1 2.700 0.02 . 1 . . . . A 12 ASN HB3 . 30265 1
75 . 1 1 12 12 ASN HD21 H 1 7.210 0.02 . 1 . . . . A 12 ASN HD21 . 30265 1
76 . 1 1 12 12 ASN HD22 H 1 7.073 0.02 . 1 . . . . A 12 ASN HD22 . 30265 1
77 . 1 1 13 13 LYS H H 1 8.050 0.02 . 1 . . . . A 13 LYS H . 30265 1
78 . 1 1 13 13 LYS HA H 1 3.920 0.02 . 1 . . . . A 13 LYS HA . 30265 1
79 . 1 1 13 13 LYS HB2 H 1 1.620 0.02 . 1 . . . . A 13 LYS HB2 . 30265 1
80 . 1 1 13 13 LYS HB3 H 1 1.700 0.02 . 1 . . . . A 13 LYS HB3 . 30265 1
81 . 1 1 13 13 LYS HG2 H 1 1.530 0.02 . 2 . . . . A 13 LYS HG2 . 30265 1
82 . 1 1 13 13 LYS HG3 H 1 1.530 0.02 . 2 . . . . A 13 LYS HG3 . 30265 1
83 . 1 1 13 13 LYS HE2 H 1 2.964 0.02 . 2 . . . . A 13 LYS HE2 . 30265 1
84 . 1 1 13 13 LYS HE3 H 1 2.964 0.02 . 2 . . . . A 13 LYS HE3 . 30265 1
85 . 1 1 14 14 HIS H H 1 8.140 0.02 . 1 . . . . A 14 HIS H . 30265 1
86 . 1 1 14 14 HIS HA H 1 4.430 0.02 . 1 . . . . A 14 HIS HA . 30265 1
87 . 1 1 14 14 HIS HB2 H 1 3.180 0.02 . 1 . . . . A 14 HIS HB2 . 30265 1
88 . 1 1 14 14 HIS HB3 H 1 3.000 0.02 . 1 . . . . A 14 HIS HB3 . 30265 1
89 . 1 1 14 14 HIS HD2 H 1 7.078 0.02 . 1 . . . . A 14 HIS HD2 . 30265 1
90 . 1 1 15 15 LEU H H 1 7.974 0.02 . 1 . . . . A 15 LEU H . 30265 1
91 . 1 1 15 15 LEU HA H 1 4.077 0.02 . 1 . . . . A 15 LEU HA . 30265 1
92 . 1 1 15 15 LEU HB2 H 1 1.597 0.02 . 2 . . . . A 15 LEU HB2 . 30265 1
93 . 1 1 15 15 LEU HB3 H 1 1.597 0.02 . 2 . . . . A 15 LEU HB3 . 30265 1
94 . 1 1 15 15 LEU HG H 1 1.489 0.02 . 1 . . . . A 15 LEU HG . 30265 1
95 . 1 1 15 15 LEU HD11 H 1 0.769 0.02 . 2 . . . . A 15 LEU HD11 . 30265 1
96 . 1 1 15 15 LEU HD12 H 1 0.769 0.02 . 2 . . . . A 15 LEU HD12 . 30265 1
97 . 1 1 15 15 LEU HD13 H 1 0.769 0.02 . 2 . . . . A 15 LEU HD13 . 30265 1
98 . 1 1 15 15 LEU HD21 H 1 0.769 0.02 . 2 . . . . A 15 LEU HD21 . 30265 1
99 . 1 1 15 15 LEU HD22 H 1 0.769 0.02 . 2 . . . . A 15 LEU HD22 . 30265 1
100 . 1 1 15 15 LEU HD23 H 1 0.769 0.02 . 2 . . . . A 15 LEU HD23 . 30265 1
101 . 1 1 16 16 ASN H H 1 8.149 0.02 . 1 . . . . A 16 ASN H . 30265 1
102 . 1 1 16 16 ASN HA H 1 4.475 0.02 . 1 . . . . A 16 ASN HA . 30265 1
103 . 1 1 16 16 ASN HB2 H 1 2.690 0.02 . 1 . . . . A 16 ASN HB2 . 30265 1
104 . 1 1 16 16 ASN HB3 H 1 2.624 0.02 . 1 . . . . A 16 ASN HB3 . 30265 1
105 . 1 1 16 16 ASN HD21 H 1 7.210 0.02 . 1 . . . . A 16 ASN HD21 . 30265 1
106 . 1 1 16 16 ASN HD22 H 1 7.070 0.02 . 1 . . . . A 16 ASN HD22 . 30265 1
107 . 1 1 17 17 GLU H H 1 8.013 0.02 . 1 . . . . A 17 GLU H . 30265 1
108 . 1 1 17 17 GLU HA H 1 4.065 0.02 . 1 . . . . A 17 GLU HA . 30265 1
109 . 1 1 17 17 GLU HB2 H 1 1.853 0.02 . 1 . . . . A 17 GLU HB2 . 30265 1
110 . 1 1 17 17 GLU HB3 H 1 1.924 0.02 . 1 . . . . A 17 GLU HB3 . 30265 1
111 . 1 1 17 17 GLU HG2 H 1 2.270 0.02 . 2 . . . . A 17 GLU HG2 . 30265 1
112 . 1 1 17 17 GLU HG3 H 1 2.270 0.02 . 2 . . . . A 17 GLU HG3 . 30265 1
113 . 1 1 18 18 HIS H H 1 8.188 0.02 . 1 . . . . A 18 HIS H . 30265 1
114 . 1 1 18 18 HIS HA H 1 4.459 0.02 . 1 . . . . A 18 HIS HA . 30265 1
115 . 1 1 18 18 HIS HB2 H 1 3.018 0.02 . 1 . . . . A 18 HIS HB2 . 30265 1
116 . 1 1 18 18 HIS HB3 H 1 3.188 0.02 . 1 . . . . A 18 HIS HB3 . 30265 1
117 . 1 1 19 19 ALA H H 1 8.042 0.02 . 1 . . . . A 19 ALA H . 30265 1
118 . 1 1 19 19 ALA HA H 1 4.135 0.02 . 1 . . . . A 19 ALA HA . 30265 1
119 . 1 1 19 19 ALA HB1 H 1 1.580 0.02 . 1 . . . . A 19 ALA HB1 . 30265 1
120 . 1 1 19 19 ALA HB2 H 1 1.580 0.02 . 1 . . . . A 19 ALA HB2 . 30265 1
121 . 1 1 19 19 ALA HB3 H 1 1.580 0.02 . 1 . . . . A 19 ALA HB3 . 30265 1
122 . 1 1 20 20 HIS H H 1 8.108 0.02 . 1 . . . . A 20 HIS H . 30265 1
123 . 1 1 20 20 HIS HA H 1 4.482 0.02 . 1 . . . . A 20 HIS HA . 30265 1
124 . 1 1 20 20 HIS HB2 H 1 3.024 0.02 . 1 . . . . A 20 HIS HB2 . 30265 1
125 . 1 1 20 20 HIS HB3 H 1 3.165 0.02 . 1 . . . . A 20 HIS HB3 . 30265 1
126 . 1 1 20 20 HIS HD2 H 1 7.070 0.02 . 1 . . . . A 20 HIS HD2 . 30265 1
stop_
save_