data_5542
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5542
_Entry.Title
;
1H chemical shifts for Penetratin in phospolipid bicelles
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2002-10-01
_Entry.Accession_date 2002-10-01
_Entry.Last_release_date 2002-10-01
_Entry.Original_release_date 2002-10-01
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.1.32
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Mattias Lindberg . . . . 5542
2 Henrik Biverstahl . . . . 5542
3 Astrid Graslund . . . . 5542
4 Lena Maler . . . . 5542
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5542
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 74 5542
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2019-10-30 2002-10-01 update BMRB 'update entry etc.' 5542
1 . . 2003-08-01 2002-10-01 original author 'original release' 5542
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 5543 'Penetratin(W48F,W56F) in phospolipid bicelles and SDS micelles.' 5542
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5542
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 22731168
_Citation.DOI .
_Citation.PubMed_ID 12846839
_Citation.Full_citation .
_Citation.Title
;
Structure and Positioning Comparison of Two Variants of Penetratin
in Two Different Membrane Mimicking Systems by NMR
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Eur. J. Biochem.'
_Citation.Journal_name_full .
_Citation.Journal_volume 270
_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 3055
_Citation.Page_last 3063
_Citation.Year 2003
_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 Mattias Lindberg . . . . 5542 1
2 Henrik Biverstahl . . . . 5542 1
3 Astrid Graslund . . . . 5542 1
4 Lena Maler . . . . 5542 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_Penetratin
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_Penetratin
_Assembly.Entry_ID 5542
_Assembly.ID 1
_Assembly.Name Penetratin
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5542 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 Penetratin 1 $Penetratin . . yes native . . . . . 5542 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
Penetratin abbreviation 5542 1
Penetratin system 5542 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Penetratin
_Entity.Sf_category entity
_Entity.Sf_framecode Penetratin
_Entity.Entry_ID 5542
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Penetratin
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
RQIKIWFQNRRMKWKK
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 16
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
. no DBJ BAA01947 . 'Hox 3.5 [Mus musculus]' . . . . . 100.00 264 100.00 100.00 1.49e-02 . . . . 5542 1
. no DBJ BAA76868 . 'Scr [Bombyx mori]' . . . . . 100.00 356 100.00 100.00 9.40e-03 . . . . 5542 1
. no DBJ BAA78622 . 'AmphiHox4 [Branchiostoma floridae]' . . . . . 100.00 275 100.00 100.00 9.40e-03 . . . . 5542 1
. no DBJ BAA86238 . 'HOXC4A [Oryzias latipes]' . . . . . 100.00 261 100.00 100.00 1.97e-02 . . . . 5542 1
. no DBJ BAB28059 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 230 100.00 100.00 2.20e-02 . . . . 5542 1
. no EMBL CAA07498 . 'homeobox protein [Cupiennius salei]' . . . . . 100.00 263 100.00 100.00 1.89e-02 . . . . 5542 1
. no EMBL CAA28411 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1
. no EMBL CAA28782 . 'unnamed protein product [Drosophila melanogaster]' . . . . . 100.00 590 100.00 100.00 9.40e-03 . . . . 5542 1
. no EMBL CAA29934 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 217 100.00 100.00 3.10e-02 . . . . 5542 1
. no EMBL CAA30125 . 'unnamed protein product [Xenopus laevis]' . . . . . 100.00 230 100.00 100.00 2.06e-02 . . . . 5542 1
. no GenBank AAA20072 . 'homeobox protein' . . . . . 100.00 248 100.00 100.00 9.40e-03 . . . . 5542 1
. no GenBank AAA28375 . 'deformed protein' . . . . . 100.00 427 100.00 100.00 9.88e-03 . . . . 5542 1
. no GenBank AAA36003 . 'homeobox c1 protein' . . . . . 100.00 217 100.00 100.00 1.54e-02 . . . . 5542 1
. no GenBank AAA37833 . 'hox-1.1 peptide' . . . . . 100.00 229 100.00 100.00 1.23e-02 . . . . 5542 1
. no GenBank AAA37837 . 'homeo domain protein' . . . . . 100.00 270 100.00 100.00 9.40e-03 . . . . 5542 1
. no PRF 1301323A . 'gene homeobox' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1
. no PRF 1305251A . 'Deformed gene' . . . . . 100.00 590 100.00 100.00 9.40e-03 . . . . 5542 1
. no PRF 1916397A . 'Hox3.5 gene' . . . . . 100.00 264 100.00 100.00 1.49e-02 . . . . 5542 1
. no REF NP_001011405 . 'homeobox A5 [Xenopus tropicalis]' . . . . . 100.00 274 100.00 100.00 1.13e-02 . . . . 5542 1
. no REF NP_001017480 . 'homeo box B7 [Rattus norvegicus]' . . . . . 100.00 219 100.00 100.00 3.31e-02 . . . . 5542 1
. no REF NP_001020526 . 'homeo box B5 [Gallus gallus]' . . . . . 100.00 264 100.00 100.00 9.88e-03 . . . . 5542 1
. no REF NP_001034510 . 'transcription factor deformed [Tribolium castaneum]' . . . . . 100.00 412 100.00 100.00 9.40e-03 . . . . 5542 1
. no REF NP_001034523 . 'cephalothorax [Tribolium castaneum]' . . . . . 100.00 312 100.00 100.00 9.40e-03 . . . . 5542 1
. no SWISS-PROT A1YER7 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1
. no SWISS-PROT A1YFA5 . 'Homeobox protein Hox-B7' . . . . . 100.00 217 100.00 100.00 5.60e-02 . . . . 5542 1
. no SWISS-PROT A1YFD8 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1
. no SWISS-PROT A1YFY3 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1
. no SWISS-PROT A2D4P8 . 'Homeobox protein Hox-D4' . . . . . 100.00 255 100.00 100.00 9.40e-03 . . . . 5542 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
Penetratin abbreviation 5542 1
Penetratin common 5542 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . ARG . 5542 1
2 . GLN . 5542 1
3 . ILE . 5542 1
4 . LYS . 5542 1
5 . ILE . 5542 1
6 . TRP . 5542 1
7 . PHE . 5542 1
8 . GLN . 5542 1
9 . ASN . 5542 1
10 . ARG . 5542 1
11 . ARG . 5542 1
12 . MET . 5542 1
13 . LYS . 5542 1
14 . TRP . 5542 1
15 . LYS . 5542 1
16 . LYS . 5542 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. ARG 1 1 5542 1
. GLN 2 2 5542 1
. ILE 3 3 5542 1
. LYS 4 4 5542 1
. ILE 5 5 5542 1
. TRP 6 6 5542 1
. PHE 7 7 5542 1
. GLN 8 8 5542 1
. ASN 9 9 5542 1
. ARG 10 10 5542 1
. ARG 11 11 5542 1
. MET 12 12 5542 1
. LYS 13 13 5542 1
. TRP 14 14 5542 1
. LYS 15 15 5542 1
. LYS 16 16 5542 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 5542
_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 $Penetratin . . . . . . . . . . . . . . . . . . . . . . . . Unclassified. 5542 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 5542
_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 $Penetratin . 'cell free synthesis' . . . . . . . . . . . . . . . . 5542 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5542
_Sample.ID 1
_Sample.Name .
_Sample.Type bicell_solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Penetratin . . . 1 $Penetratin . . 2 . . mM . . . . 5542 1
2 DMPC . . . . . . . 10 . . mM . . . . 5542 1
3 DMPG . . . . . . . 90 . . mM . . . . 5542 1
4 DHPC . . . . . . . 192 . . mM . . . . 5542 1
stop_
save_
#######################
# Sample conditions #
#######################
save_Conditions
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Conditions
_Sample_condition_list.Entry_ID 5542
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_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 5.5 0.1 n/a 5542 1
temperature 318 1 K 5542 1
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 5542
_Software.ID 1
_Software.Type .
_Software.Name VNMR
_Software.Version .
_Software.DOI .
_Software.Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 5542
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Unity
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5542
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
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 Varian Unity . 600 . . . 5542 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 5542
_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 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5542 1
2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5542 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5542
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal spherical parallel . . 5542 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_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode set_1
_Assigned_chem_shift_list.Entry_ID 5542
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Conditions
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 NOESY 1 $sample_1 . 5542 1
2 TOCSY 1 $sample_1 . 5542 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 2 2 GLN H H 1 8.52 0.01 . 1 . . . . . . . . . 5542 1
2 . 1 1 2 2 GLN HA H 1 4.48 0.01 . 1 . . . . . . . . . 5542 1
3 . 1 1 2 2 GLN HB2 H 1 2.07 0.01 . 2 . . . . . . . . . 5542 1
4 . 1 1 2 2 GLN HB3 H 1 2.15 0.01 . 2 . . . . . . . . . 5542 1
5 . 1 1 2 2 GLN HG2 H 1 2.42 0.01 . 1 . . . . . . . . . 5542 1
6 . 1 1 2 2 GLN HG3 H 1 2.42 0.01 . 1 . . . . . . . . . 5542 1
7 . 1 1 3 3 ILE H H 1 8.57 0.01 . 1 . . . . . . . . . 5542 1
8 . 1 1 3 3 ILE HA H 1 4.13 0.01 . 1 . . . . . . . . . 5542 1
9 . 1 1 3 3 ILE HB H 1 1.95 0.01 . 1 . . . . . . . . . 5542 1
10 . 1 1 3 3 ILE HG12 H 1 1.24 0.01 . 2 . . . . . . . . . 5542 1
11 . 1 1 3 3 ILE HG21 H 1 0.96 0.01 . 1 . . . . . . . . . 5542 1
12 . 1 1 3 3 ILE HG22 H 1 0.96 0.01 . 1 . . . . . . . . . 5542 1
13 . 1 1 3 3 ILE HG23 H 1 0.96 0.01 . 1 . . . . . . . . . 5542 1
14 . 1 1 3 3 ILE HD11 H 1 0.90 0.01 . 1 . . . . . . . . . 5542 1
15 . 1 1 3 3 ILE HD12 H 1 0.90 0.01 . 1 . . . . . . . . . 5542 1
16 . 1 1 3 3 ILE HD13 H 1 0.90 0.01 . 1 . . . . . . . . . 5542 1
17 . 1 1 4 4 LYS H H 1 8.39 0.01 . 1 . . . . . . . . . 5542 1
18 . 1 1 4 4 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . . 5542 1
19 . 1 1 4 4 LYS HG2 H 1 1.39 0.01 . 4 . . . . . . . . . 5542 1
20 . 1 1 5 5 ILE H H 1 7.79 0.01 . 1 . . . . . . . . . 5542 1
21 . 1 1 5 5 ILE HA H 1 4.09 0.01 . 1 . . . . . . . . . 5542 1
22 . 1 1 5 5 ILE HB H 1 1.88 0.01 . 1 . . . . . . . . . 5542 1
23 . 1 1 5 5 ILE HG12 H 1 1.21 0.01 . 2 . . . . . . . . . 5542 1
24 . 1 1 5 5 ILE HG21 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1
25 . 1 1 5 5 ILE HG22 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1
26 . 1 1 5 5 ILE HG23 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1
27 . 1 1 5 5 ILE HD11 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1
28 . 1 1 5 5 ILE HD12 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1
29 . 1 1 5 5 ILE HD13 H 1 0.85 0.01 . 4 . . . . . . . . . 5542 1
30 . 1 1 6 6 TRP H H 1 8.03 0.01 . 1 . . . . . . . . . 5542 1
31 . 1 1 6 6 TRP HA H 1 4.40 0.01 . 1 . . . . . . . . . 5542 1
32 . 1 1 6 6 TRP HB2 H 1 3.30 0.01 . 2 . . . . . . . . . 5542 1
33 . 1 1 6 6 TRP HB3 H 1 3.26 0.01 . 2 . . . . . . . . . 5542 1
34 . 1 1 6 6 TRP HD1 H 1 7.45 0.01 . 4 . . . . . . . . . 5542 1
35 . 1 1 7 7 PHE H H 1 8.01 0.01 . 1 . . . . . . . . . 5542 1
36 . 1 1 7 7 PHE HA H 1 4.09 0.01 . 1 . . . . . . . . . 5542 1
37 . 1 1 7 7 PHE HB2 H 1 3.15 0.01 . 1 . . . . . . . . . 5542 1
38 . 1 1 7 7 PHE HB3 H 1 3.15 0.01 . 1 . . . . . . . . . 5542 1
39 . 1 1 8 8 GLN H H 1 8.27 0.01 . 1 . . . . . . . . . 5542 1
40 . 1 1 8 8 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . . 5542 1
41 . 1 1 8 8 GLN HB2 H 1 2.11 0.01 . 2 . . . . . . . . . 5542 1
42 . 1 1 8 8 GLN HG2 H 1 2.40 0.01 . 2 . . . . . . . . . 5542 1
43 . 1 1 8 8 GLN HG3 H 1 2.44 0.01 . 2 . . . . . . . . . 5542 1
44 . 1 1 9 9 ASN H H 1 8.40 0.01 . 1 . . . . . . . . . 5542 1
45 . 1 1 9 9 ASN HA H 1 4.59 0.01 . 1 . . . . . . . . . 5542 1
46 . 1 1 9 9 ASN HB2 H 1 2.75 0.01 . 2 . . . . . . . . . 5542 1
47 . 1 1 9 9 ASN HB3 H 1 2.83 0.01 . 2 . . . . . . . . . 5542 1
48 . 1 1 10 10 ARG H H 1 8.00 0.01 . 1 . . . . . . . . . 5542 1
49 . 1 1 10 10 ARG HA H 1 4.23 0.01 . 1 . . . . . . . . . 5542 1
50 . 1 1 10 10 ARG HB2 H 1 1.73 0.01 . 2 . . . . . . . . . 5542 1
51 . 1 1 10 10 ARG HB3 H 1 1.83 0.01 . 2 . . . . . . . . . 5542 1
52 . 1 1 11 11 ARG H H 1 8.10 0.01 . 1 . . . . . . . . . 5542 1
53 . 1 1 11 11 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . . 5542 1
54 . 1 1 11 11 ARG HB2 H 1 1.77 0.01 . 2 . . . . . . . . . 5542 1
55 . 1 1 11 11 ARG HB3 H 1 1.84 0.01 . 2 . . . . . . . . . 5542 1
56 . 1 1 12 12 MET H H 1 8.05 0.01 . 1 . . . . . . . . . 5542 1
57 . 1 1 12 12 MET HA H 1 4.30 0.01 . 1 . . . . . . . . . 5542 1
58 . 1 1 12 12 MET HB2 H 1 1.98 0.01 . 2 . . . . . . . . . 5542 1
59 . 1 1 12 12 MET HG2 H 1 2.50 0.01 . 2 . . . . . . . . . 5542 1
60 . 1 1 12 12 MET HG3 H 1 2.53 0.01 . 2 . . . . . . . . . 5542 1
61 . 1 1 13 13 LYS H H 1 7.97 0.01 . 1 . . . . . . . . . 5542 1
62 . 1 1 13 13 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . . 5542 1
63 . 1 1 13 13 LYS HB2 H 1 1.63 0.01 . 2 . . . . . . . . . 5542 1
64 . 1 1 13 13 LYS HB3 H 1 1.73 0.01 . 2 . . . . . . . . . 5542 1
65 . 1 1 13 13 LYS HG2 H 1 1.36 0.01 . 4 . . . . . . . . . 5542 1
66 . 1 1 14 14 TRP H H 1 7.98 0.01 . 1 . . . . . . . . . 5542 1
67 . 1 1 14 14 TRP HA H 1 4.71 0.01 . 1 . . . . . . . . . 5542 1
68 . 1 1 14 14 TRP HB2 H 1 3.22 0.01 . 2 . . . . . . . . . 5542 1
69 . 1 1 14 14 TRP HB3 H 1 3.33 0.01 . 2 . . . . . . . . . 5542 1
70 . 1 1 14 14 TRP HD1 H 1 7.47 0.01 . 4 . . . . . . . . . 5542 1
71 . 1 1 15 15 LYS H H 1 8.11 0.01 . 1 . . . . . . . . . 5542 1
72 . 1 1 15 15 LYS HA H 1 4.20 0.01 . 1 . . . . . . . . . 5542 1
73 . 1 1 15 15 LYS HG2 H 1 1.45 0.01 . 4 . . . . . . . . . 5542 1
74 . 1 1 15 15 LYS HG3 H 1 1.50 0.01 . 4 . . . . . . . . . 5542 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 19 5542 1
2 24 5542 1
2 25 5542 1
2 26 5542 1
2 27 5542 1
2 28 5542 1
2 29 5542 1
3 34 5542 1
4 65 5542 1
5 70 5542 1
6 73 5542 1
6 74 5542 1
stop_
save_