data_5574
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5574
_Entry.Title
;
Lipid induced conformation of the tachykinin peptide Kassinin
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2002-11-05
_Entry.Accession_date 2002-11-06
_Entry.Last_release_date 2002-12-27
_Entry.Original_release_date 2002-12-27
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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 R. Grace . C. . 5574
2 A. Lynn . M. . 5574
3 S. Cowsik . M. . 5574
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5574
coupling_constants 1 5574
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 69 5574
'coupling constants' 8 5574
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 . . 2002-12-27 2002-11-05 original author . 5574
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1MYU 'BMRB Entry Tracking System' 5574
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5574
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 11245256
_Citation.Full_citation .
_Citation.Title 'Lipid induced conformation of the tachykinin peptide Kassinin'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biomol. Struct. Dyn.'
_Citation.Journal_name_full .
_Citation.Journal_volume 18
_Citation.Journal_issue 4
_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 611
_Citation.Page_last 625
_Citation.Year 2001
_Citation.Details
;
Journal of Biomolecular Structure and dynamics,
Vol 18,Issue number 4(2001),611-625.
;
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 R. Grace . C. . 5574 1
2 A. Lynn . M. . 5574 1
3 S. Cowsik . M. . 5574 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'3-10 helix' 5574 1
'DPC micelles' 5574 1
'helical core' 5574 1
'lipid induced conformation' 5574 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_KASS
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_KASS
_Assembly.Entry_ID 5574
_Assembly.ID 1
_Assembly.Name KASSININ
_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 5574 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 Kassinin 1 $Kassinin . . . native . . . . . 5574 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
. PDB 1MYU . . . . . . 5574 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
KASS abbreviation 5574 1
KASSININ system 5574 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'Stimulator of extra-vascular smooth muscle' 5574 1
Vasodialator 5574 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Kassinin
_Entity.Sf_category entity
_Entity.Sf_framecode Kassinin
_Entity.Entry_ID 5574
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Kassinin
_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 DVPKSDQFVGLM
_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 12
_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 2005-11-24
_Entity.DB_query_revised_last_date 2002-12-29
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
KASS abbreviation 5574 1
Kassinin common 5574 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 . ASP . 5574 1
2 . VAL . 5574 1
3 . PRO . 5574 1
4 . LYS . 5574 1
5 . SER . 5574 1
6 . ASP . 5574 1
7 . GLN . 5574 1
8 . PHE . 5574 1
9 . VAL . 5574 1
10 . GLY . 5574 1
11 . LEU . 5574 1
12 . MET . 5574 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
. ASP 1 1 5574 1
. VAL 2 2 5574 1
. PRO 3 3 5574 1
. LYS 4 4 5574 1
. SER 5 5 5574 1
. ASP 6 6 5574 1
. GLN 7 7 5574 1
. PHE 8 8 5574 1
. VAL 9 9 5574 1
. GLY 10 10 5574 1
. LEU 11 11 5574 1
. MET 12 12 5574 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 5574
_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 $Kassinin . 8415 . . 'Kassina senegalensis' 'Senegal running frog' . . Eukaryota Metazoa Kassina senegalensis . . . . . . . . . . . . . . . . . . . . . 5574 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 5574
_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 $Kassinin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5574 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5574
_Sample.ID 1
_Sample.Type 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 Kassinin . . . 1 $Kassinin . . 1.25 . . mg/mL . . . . 5574 1
2 H2O . . . . . . . 90 . . % . . . . 5574 1
3 D2O . . . . . . . 10 . . % . . . . 5574 1
4 DPC [U-2H] . . . . . . 96 . . mM . . . . 5574 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 5574
_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' 0 . M 5574 1
pH 5.0 0.2 n/a 5574 1
pressure 1 . atm 5574 1
temperature 303 1 K 5574 1
stop_
save_
############################
# Computer software used #
############################
save_FELIX
_Software.Sf_category software
_Software.Sf_framecode FELIX
_Software.Entry_ID 5574
_Software.ID 1
_Software.Name FELIX
_Software.Version 95.0
_Software.Details MSI
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 5574 1
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 5574
_Software.ID 2
_Software.Name DYANA
_Software.Version 1.5
_Software.Details 'Guntert, P., and K. Wurthrich'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 5574 2
stop_
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 5574
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AM
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5574
_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 Bruker AM . 500 . . . 5574 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 5574
_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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5574 1
stop_
save_
save_NMR_applied_experiment
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_applied_experiment
_NMR_spec_expt.Entry_ID 5574
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '2D NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
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 5574
_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
H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal . . . . . . . . 5574 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 5574
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_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 $sample_1 . 5574 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 ASP HA H 1 4.31 . . 1 . . . . . . . . 5574 1
2 . 1 1 1 1 ASP HB2 H 1 2.83 . . 1 . . . . . . . . 5574 1
3 . 1 1 1 1 ASP HB3 H 1 2.73 . . 1 . . . . . . . . 5574 1
4 . 1 1 2 2 VAL H H 1 8.61 . . 1 . . . . . . . . 5574 1
5 . 1 1 2 2 VAL HA H 1 4.41 . . 1 . . . . . . . . 5574 1
6 . 1 1 2 2 VAL HB H 1 2.06 . . 1 . . . . . . . . 5574 1
7 . 1 1 2 2 VAL HG11 H 1 0.98 . . 1 . . . . . . . . 5574 1
8 . 1 1 2 2 VAL HG12 H 1 0.98 . . 1 . . . . . . . . 5574 1
9 . 1 1 2 2 VAL HG13 H 1 0.98 . . 1 . . . . . . . . 5574 1
10 . 1 1 2 2 VAL HG21 H 1 0.92 . . 1 . . . . . . . . 5574 1
11 . 1 1 2 2 VAL HG22 H 1 0.92 . . 1 . . . . . . . . 5574 1
12 . 1 1 2 2 VAL HG23 H 1 0.92 . . 1 . . . . . . . . 5574 1
13 . 1 1 3 3 PRO HA H 1 4.39 . . 1 . . . . . . . . 5574 1
14 . 1 1 3 3 PRO HB2 H 1 2.30 . . 1 . . . . . . . . 5574 1
15 . 1 1 3 3 PRO HB3 H 1 1.98 . . 1 . . . . . . . . 5574 1
16 . 1 1 3 3 PRO HG2 H 1 1.86 . . 1 . . . . . . . . 5574 1
17 . 1 1 3 3 PRO HD2 H 1 3.85 . . 1 . . . . . . . . 5574 1
18 . 1 1 3 3 PRO HD3 H 1 3.62 . . 1 . . . . . . . . 5574 1
19 . 1 1 4 4 LYS H H 1 8.50 . . 1 . . . . . . . . 5574 1
20 . 1 1 4 4 LYS HA H 1 4.22 . . 1 . . . . . . . . 5574 1
21 . 1 1 4 4 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 5574 1
22 . 1 1 4 4 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 5574 1
23 . 1 1 4 4 LYS HD2 H 1 1.66 . . 2 . . . . . . . . 5574 1
24 . 1 1 4 4 LYS HE2 H 1 2.97 . . 2 . . . . . . . . 5574 1
25 . 1 1 4 4 LYS HZ1 H 1 7.59 . . 1 . . . . . . . . 5574 1
26 . 1 1 4 4 LYS HZ2 H 1 7.59 . . 1 . . . . . . . . 5574 1
27 . 1 1 4 4 LYS HZ3 H 1 7.59 . . 1 . . . . . . . . 5574 1
28 . 1 1 5 5 SER H H 1 8.38 . . 1 . . . . . . . . 5574 1
29 . 1 1 5 5 SER HA H 1 4.26 . . 1 . . . . . . . . 5574 1
30 . 1 1 5 5 SER HB2 H 1 3.85 . . 1 . . . . . . . . 5574 1
31 . 1 1 5 5 SER HB3 H 1 3.81 . . 1 . . . . . . . . 5574 1
32 . 1 1 6 6 ASP H H 1 8.29 . . 1 . . . . . . . . 5574 1
33 . 1 1 6 6 ASP HA H 1 4.60 . . 1 . . . . . . . . 5574 1
34 . 1 1 6 6 ASP HB2 H 1 2.82 . . 1 . . . . . . . . 5574 1
35 . 1 1 7 7 GLN H H 1 8.17 . . 1 . . . . . . . . 5574 1
36 . 1 1 7 7 GLN HA H 1 4.14 . . 1 . . . . . . . . 5574 1
37 . 1 1 7 7 GLN HB2 H 1 1.90 . . 2 . . . . . . . . 5574 1
38 . 1 1 7 7 GLN HG2 H 1 2.16 . . 2 . . . . . . . . 5574 1
39 . 1 1 7 7 GLN HE21 H 1 7.39 . . 1 . . . . . . . . 5574 1
40 . 1 1 7 7 GLN HE22 H 1 6.80 . . 1 . . . . . . . . 5574 1
41 . 1 1 8 8 PHE H H 1 8.14 . . 1 . . . . . . . . 5574 1
42 . 1 1 8 8 PHE HA H 1 4.48 . . 1 . . . . . . . . 5574 1
43 . 1 1 8 8 PHE HB2 H 1 3.15 . . 1 . . . . . . . . 5574 1
44 . 1 1 8 8 PHE HB3 H 1 3.04 . . 1 . . . . . . . . 5574 1
45 . 1 1 8 8 PHE HE1 H 1 7.21 . . 3 . . . . . . . . 5574 1
46 . 1 1 8 8 PHE HE2 H 1 7.25 . . 3 . . . . . . . . 5574 1
47 . 1 1 9 9 VAL H H 1 7.80 . . 1 . . . . . . . . 5574 1
48 . 1 1 9 9 VAL HA H 1 3.86 . . 1 . . . . . . . . 5574 1
49 . 1 1 9 9 VAL HB H 1 2.07 . . 1 . . . . . . . . 5574 1
50 . 1 1 9 9 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 5574 1
51 . 1 1 9 9 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 5574 1
52 . 1 1 9 9 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 5574 1
53 . 1 1 10 10 GLY H H 1 8.18 . . 1 . . . . . . . . 5574 1
54 . 1 1 10 10 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 5574 1
55 . 1 1 11 11 LEU H H 1 7.89 . . 1 . . . . . . . . 5574 1
56 . 1 1 11 11 LEU HA H 1 4.20 . . 1 . . . . . . . . 5574 1
57 . 1 1 11 11 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 5574 1
58 . 1 1 11 11 LEU HG H 1 1.56 . . 1 . . . . . . . . 5574 1
59 . 1 1 11 11 LEU HD11 H 1 0.92 . . 2 . . . . . . . . 5574 1
60 . 1 1 11 11 LEU HD12 H 1 0.92 . . 2 . . . . . . . . 5574 1
61 . 1 1 11 11 LEU HD13 H 1 0.92 . . 2 . . . . . . . . 5574 1
62 . 1 1 12 12 MET H H 1 7.92 . . 1 . . . . . . . . 5574 1
63 . 1 1 12 12 MET HA H 1 4.32 . . 1 . . . . . . . . 5574 1
64 . 1 1 12 12 MET HB2 H 1 2.07 . . 1 . . . . . . . . 5574 1
65 . 1 1 12 12 MET HG2 H 1 2.53 . . 1 . . . . . . . . 5574 1
66 . 1 1 12 12 MET HG3 H 1 2.42 . . 1 . . . . . . . . 5574 1
67 . 1 1 12 12 MET HE1 H 1 2.00 . . 1 . . . . . . . . 5574 1
68 . 1 1 12 12 MET HE2 H 1 2.00 . . 1 . . . . . . . . 5574 1
69 . 1 1 12 12 MET HE3 H 1 2.00 . . 1 . . . . . . . . 5574 1
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constant_set_1
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode coupling_constant_set_1
_Coupling_constant_list.Entry_ID 5574
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $sample_cond_1
_Coupling_constant_list.Spectrometer_frequency_1H 500
_Coupling_constant_list.Details .
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
. . 1 $sample_1 . 5574 1
stop_
loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 1 1 2 2 VAL H . . . . 1 1 2 2 VAL HA . . . 7.5 . . . . . . . . . . . . . . 5574 1
2 3JHNHA . 1 1 3 3 PRO H . . . . 1 1 3 3 PRO HA . . . 4.5 . . . . . . . . . . . . . . 5574 1
3 3JHNHA . 1 1 4 4 LYS H . . . . 1 1 4 4 LYS HA . . . 5.3 . . . . . . . . . . . . . . 5574 1
4 3JHNHA . 1 1 5 5 SER H . . . . 1 1 5 5 SER HA . . . 5.3 . . . . . . . . . . . . . . 5574 1
5 3JHNHA . 1 1 8 8 PHE H . . . . 1 1 8 8 PHE HA . . . 5.4 . . . . . . . . . . . . . . 5574 1
6 3JHNHA . 1 1 9 9 VAL H . . . . 1 1 9 9 VAL HA . . . 5.2 . . . . . . . . . . . . . . 5574 1
7 3JHNHA . 1 1 11 11 LEU H . . . . 1 1 11 11 LEU HA . . . 5.5 . . . . . . . . . . . . . . 5574 1
8 3JHNHA . 1 1 12 12 MET H . . . . 1 1 12 12 MET HA . . . 7.5 . . . . . . . . . . . . . . 5574 1
stop_
save_