data_16074
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16074
_Entry.Title
;
Solution structure of micelle-bound kalata B2
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2008-12-21
_Entry.Accession_date 2008-12-21
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES'
_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 Conan Wang C. K. . 16074
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 16074
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'cyclic cystine knot' . 16074
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16074
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 163 16074
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 . . 2010-05-27 2009-12-21 update BMRB 'edit entity/assembly name' 16074
1 . . 2009-09-04 2009-12-21 original author 'original release' 16074
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2KCH 'BMRB Entry Tracking System' 16074
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID 16074
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 19720036
_Citation.Full_citation .
_Citation.Title 'Despite a conserved cystine knot motif, different cyclotides have different membrane binding modes'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biophys. J.'
_Citation.Journal_name_full .
_Citation.Journal_volume 97
_Citation.Journal_issue 5
_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 1471
_Citation.Page_last 1481
_Citation.Year 2009
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Conan Wang C. K. . 16074 1
2 Michelle Colgrave . L. . 16074 1
3 David Ireland . C. . 16074 1
4 Quentin Kaas . . . 16074 1
5 David Craik D. J. . 16074 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16074
_Assembly.ID 1
_Assembly.Name 'kalata B2'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'kalata B2' 1 $entity A . yes native no no . . . 16074 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 16074
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'kalata B2'
_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
;
CGETCFGGTCNTPGCSCTWP
ICTRDGLPV
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 29
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_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 .
_Entity.DB_query_revised_last_date 2015-11-25
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
1 no PDB 1PT4 . "Solution Structure Of The Moebius Cyclotide Kalata B2" . . . . . 100.00 29 100.00 100.00 1.99e-10 . . . . 16074 1
2 no PDB 2KCH . "Solution Structure Of Micelle-Bound Kalata B2" . . . . . 100.00 29 100.00 100.00 1.99e-10 . . . . 16074 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 . CYS . 16074 1
2 . GLY . 16074 1
3 . GLU . 16074 1
4 . THR . 16074 1
5 . CYS . 16074 1
6 . PHE . 16074 1
7 . GLY . 16074 1
8 . GLY . 16074 1
9 . THR . 16074 1
10 . CYS . 16074 1
11 . ASN . 16074 1
12 . THR . 16074 1
13 . PRO . 16074 1
14 . GLY . 16074 1
15 . CYS . 16074 1
16 . SER . 16074 1
17 . CYS . 16074 1
18 . THR . 16074 1
19 . TRP . 16074 1
20 . PRO . 16074 1
21 . ILE . 16074 1
22 . CYS . 16074 1
23 . THR . 16074 1
24 . ARG . 16074 1
25 . ASP . 16074 1
26 . GLY . 16074 1
27 . LEU . 16074 1
28 . PRO . 16074 1
29 . VAL . 16074 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
. CYS 1 1 16074 1
. GLY 2 2 16074 1
. GLU 3 3 16074 1
. THR 4 4 16074 1
. CYS 5 5 16074 1
. PHE 6 6 16074 1
. GLY 7 7 16074 1
. GLY 8 8 16074 1
. THR 9 9 16074 1
. CYS 10 10 16074 1
. ASN 11 11 16074 1
. THR 12 12 16074 1
. PRO 13 13 16074 1
. GLY 14 14 16074 1
. CYS 15 15 16074 1
. SER 16 16 16074 1
. CYS 17 17 16074 1
. THR 18 18 16074 1
. TRP 19 19 16074 1
. PRO 20 20 16074 1
. ILE 21 21 16074 1
. CYS 22 22 16074 1
. THR 23 23 16074 1
. ARG 24 24 16074 1
. ASP 25 25 16074 1
. GLY 26 26 16074 1
. LEU 27 27 16074 1
. PRO 28 28 16074 1
. VAL 29 29 16074 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 16074
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity . 97441 organism . 'Viola odorata' 'Viola odorata' . . Eukaryota Viridiplantae Viola odorata . . . . . . . . . . . . . . . . . . . . . 16074 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 16074
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16074 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16074
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 16074 1
2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16074 1
3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16074 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 16074
_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 5 . pH 16074 1
pressure 1 . atm 16074 1
temperature 313 . K 16074 1
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 16074
_Software.ID 1
_Software.Name CNS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger A. T. et.al.' . . 16074 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 16074 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 16074
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AMX
_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 16074
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker AMX . 600 . . . 16074 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 16074
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16074 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 16074
_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 water protons . . . . ppm 4.65 internal direct 1 . . . . . . . . . 16074 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 16074
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 16074 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 CYS H H 1 7.696 0.000 . . . . . . 1 CYS HN . 16074 1
2 . 1 1 1 1 CYS HA H 1 4.494 0.000 . . . . . . 1 CYS HA . 16074 1
3 . 1 1 1 1 CYS HB2 H 1 3.416 0.000 . . . . . . 1 CYS HB1 . 16074 1
4 . 1 1 1 1 CYS HB3 H 1 3.116 0.000 . . . . . . 1 CYS HB2 . 16074 1
5 . 1 1 2 2 GLY H H 1 8.645 0.000 . . . . . . 2 GLY HN . 16074 1
6 . 1 1 2 2 GLY HA2 H 1 3.887 0.000 . . . . . . 2 GLY HA1 . 16074 1
7 . 1 1 2 2 GLY HA3 H 1 3.764 0.000 . . . . . . 2 GLY HA2 . 16074 1
8 . 1 1 3 3 GLU H H 1 7.071 0.000 . . . . . . 3 GLU HN . 16074 1
9 . 1 1 3 3 GLU HA H 1 4.867 0.000 . . . . . . 3 GLU HA . 16074 1
10 . 1 1 3 3 GLU HB2 H 1 2.675 0.000 . . . . . . 3 GLU HB1 . 16074 1
11 . 1 1 3 3 GLU HB3 H 1 2.342 0.000 . . . . . . 3 GLU HB2 . 16074 1
12 . 1 1 3 3 GLU HG2 H 1 1.943 0.000 . . . . . . 3 GLU HG1 . 16074 1
13 . 1 1 3 3 GLU HG3 H 1 1.873 0.000 . . . . . . 3 GLU HG2 . 16074 1
14 . 1 1 4 4 THR H H 1 8.448 0.000 . . . . . . 4 THR HN . 16074 1
15 . 1 1 4 4 THR HA H 1 4.451 0.000 . . . . . . 4 THR HA . 16074 1
16 . 1 1 4 4 THR HG21 H 1 1.166 0.000 . . . . . . 4 THR QG2 . 16074 1
17 . 1 1 4 4 THR HG22 H 1 1.166 0.000 . . . . . . 4 THR QG2 . 16074 1
18 . 1 1 4 4 THR HG23 H 1 1.166 0.000 . . . . . . 4 THR QG2 . 16074 1
19 . 1 1 5 5 CYS H H 1 8.289 0.000 . . . . . . 5 CYS HN . 16074 1
20 . 1 1 5 5 CYS HA H 1 5.162 0.000 . . . . . . 5 CYS HA . 16074 1
21 . 1 1 5 5 CYS HB2 H 1 3.368 0.000 . . . . . . 5 CYS HB1 . 16074 1
22 . 1 1 5 5 CYS HB3 H 1 2.614 0.000 . . . . . . 5 CYS HB2 . 16074 1
23 . 1 1 6 6 PHE H H 1 9.659 0.000 . . . . . . 6 PHE HN . 16074 1
24 . 1 1 6 6 PHE HA H 1 4.022 0.000 . . . . . . 6 PHE HA . 16074 1
25 . 1 1 6 6 PHE HB2 H 1 3.212 0.000 . . . . . . 6 PHE QB . 16074 1
26 . 1 1 6 6 PHE HB3 H 1 3.212 0.000 . . . . . . 6 PHE QB . 16074 1
27 . 1 1 6 6 PHE HD1 H 1 7.494 0.000 . . . . . . 6 PHE HD1 . 16074 1
28 . 1 1 6 6 PHE HE1 H 1 7.119 0.000 . . . . . . 6 PHE QE . 16074 1
29 . 1 1 6 6 PHE HE2 H 1 7.119 0.000 . . . . . . 6 PHE QE . 16074 1
30 . 1 1 7 7 GLY H H 1 9.220 0.000 . . . . . . 7 GLY HN . 16074 1
31 . 1 1 7 7 GLY HA2 H 1 4.462 0.000 . . . . . . 7 GLY HA1 . 16074 1
32 . 1 1 7 7 GLY HA3 H 1 3.881 0.000 . . . . . . 7 GLY HA2 . 16074 1
33 . 1 1 8 8 GLY H H 1 8.215 0.000 . . . . . . 8 GLY HN . 16074 1
34 . 1 1 8 8 GLY HA2 H 1 4.577 0.000 . . . . . . 8 GLY HA1 . 16074 1
35 . 1 1 8 8 GLY HA3 H 1 4.139 0.000 . . . . . . 8 GLY HA2 . 16074 1
36 . 1 1 9 9 THR H H 1 8.012 0.000 . . . . . . 9 THR HN . 16074 1
37 . 1 1 9 9 THR HA H 1 4.740 0.000 . . . . . . 9 THR HA . 16074 1
38 . 1 1 9 9 THR HB H 1 4.043 0.000 . . . . . . 9 THR HB . 16074 1
39 . 1 1 9 9 THR HG21 H 1 1.173 0.000 . . . . . . 9 THR QG2 . 16074 1
40 . 1 1 9 9 THR HG22 H 1 1.173 0.000 . . . . . . 9 THR QG2 . 16074 1
41 . 1 1 9 9 THR HG23 H 1 1.173 0.000 . . . . . . 9 THR QG2 . 16074 1
42 . 1 1 10 10 CYS H H 1 8.576 0.000 . . . . . . 10 CYS HN . 16074 1
43 . 1 1 10 10 CYS HA H 1 4.685 0.000 . . . . . . 10 CYS HA . 16074 1
44 . 1 1 10 10 CYS HB2 H 1 3.120 0.000 . . . . . . 10 CYS HB1 . 16074 1
45 . 1 1 10 10 CYS HB3 H 1 2.714 0.000 . . . . . . 10 CYS HB2 . 16074 1
46 . 1 1 11 11 ASN H H 1 11.445 0.000 . . . . . . 11 ASN HN . 16074 1
47 . 1 1 11 11 ASN HA H 1 4.827 0.000 . . . . . . 11 ASN HA . 16074 1
48 . 1 1 11 11 ASN HB2 H 1 2.851 0.000 . . . . . . 11 ASN QB . 16074 1
49 . 1 1 11 11 ASN HB3 H 1 2.851 0.000 . . . . . . 11 ASN QB . 16074 1
50 . 1 1 11 11 ASN HD21 H 1 7.690 0.000 . . . . . . 11 ASN HD21 . 16074 1
51 . 1 1 11 11 ASN HD22 H 1 6.899 0.000 . . . . . . 11 ASN HD22 . 16074 1
52 . 1 1 12 12 THR H H 1 9.679 0.000 . . . . . . 12 THR HN . 16074 1
53 . 1 1 12 12 THR HA H 1 4.369 0.000 . . . . . . 12 THR HA . 16074 1
54 . 1 1 12 12 THR HG21 H 1 1.377 0.000 . . . . . . 12 THR QG2 . 16074 1
55 . 1 1 12 12 THR HG22 H 1 1.377 0.000 . . . . . . 12 THR QG2 . 16074 1
56 . 1 1 12 12 THR HG23 H 1 1.377 0.000 . . . . . . 12 THR QG2 . 16074 1
57 . 1 1 13 13 PRO HA H 1 4.308 0.000 . . . . . . 13 PRO HA . 16074 1
58 . 1 1 13 13 PRO HB2 H 1 2.372 0.000 . . . . . . 13 PRO HB1 . 16074 1
59 . 1 1 13 13 PRO HB3 H 1 2.199 0.000 . . . . . . 13 PRO HB2 . 16074 1
60 . 1 1 13 13 PRO HD2 H 1 3.759 0.000 . . . . . . 13 PRO QD . 16074 1
61 . 1 1 13 13 PRO HD3 H 1 3.759 0.000 . . . . . . 13 PRO QD . 16074 1
62 . 1 1 13 13 PRO HG2 H 1 2.055 0.000 . . . . . . 13 PRO HG1 . 16074 1
63 . 1 1 13 13 PRO HG3 H 1 1.957 0.000 . . . . . . 13 PRO HG2 . 16074 1
64 . 1 1 14 14 GLY H H 1 8.748 0.000 . . . . . . 14 GLY HN . 16074 1
65 . 1 1 14 14 GLY HA2 H 1 4.229 0.000 . . . . . . 14 GLY HA1 . 16074 1
66 . 1 1 14 14 GLY HA3 H 1 3.747 0.000 . . . . . . 14 GLY HA2 . 16074 1
67 . 1 1 15 15 CYS H H 1 7.712 0.000 . . . . . . 15 CYS HN . 16074 1
68 . 1 1 15 15 CYS HA H 1 5.331 0.000 . . . . . . 15 CYS HA . 16074 1
69 . 1 1 15 15 CYS HB2 H 1 3.892 0.000 . . . . . . 15 CYS HB1 . 16074 1
70 . 1 1 15 15 CYS HB3 H 1 2.685 0.000 . . . . . . 15 CYS HB2 . 16074 1
71 . 1 1 16 16 SER H H 1 9.548 0.000 . . . . . . 16 SER HN . 16074 1
72 . 1 1 16 16 SER HA H 1 4.720 0.000 . . . . . . 16 SER HA . 16074 1
73 . 1 1 16 16 SER HB2 H 1 3.821 0.000 . . . . . . 16 SER HB1 . 16074 1
74 . 1 1 16 16 SER HB3 H 1 3.743 0.000 . . . . . . 16 SER HB2 . 16074 1
75 . 1 1 17 17 CYS H H 1 9.028 0.000 . . . . . . 17 CYS HN . 16074 1
76 . 1 1 17 17 CYS HA H 1 4.684 0.000 . . . . . . 17 CYS HA . 16074 1
77 . 1 1 17 17 CYS HB2 H 1 3.113 0.000 . . . . . . 17 CYS HB1 . 16074 1
78 . 1 1 17 17 CYS HB3 H 1 2.783 0.000 . . . . . . 17 CYS HB2 . 16074 1
79 . 1 1 18 18 THR H H 1 8.737 0.000 . . . . . . 18 THR HN . 16074 1
80 . 1 1 18 18 THR HA H 1 4.498 0.000 . . . . . . 18 THR HA . 16074 1
81 . 1 1 18 18 THR HB H 1 4.251 0.000 . . . . . . 18 THR HB . 16074 1
82 . 1 1 18 18 THR HG21 H 1 1.227 0.000 . . . . . . 18 THR QG2 . 16074 1
83 . 1 1 18 18 THR HG22 H 1 1.227 0.000 . . . . . . 18 THR QG2 . 16074 1
84 . 1 1 18 18 THR HG23 H 1 1.227 0.000 . . . . . . 18 THR QG2 . 16074 1
85 . 1 1 19 19 TRP H H 1 7.677 0.000 . . . . . . 19 TRP HN . 16074 1
86 . 1 1 19 19 TRP HA H 1 4.007 0.000 . . . . . . 19 TRP HA . 16074 1
87 . 1 1 19 19 TRP HB2 H 1 3.264 0.000 . . . . . . 19 TRP QB . 16074 1
88 . 1 1 19 19 TRP HB3 H 1 3.264 0.000 . . . . . . 19 TRP QB . 16074 1
89 . 1 1 19 19 TRP HD1 H 1 7.417 0.000 . . . . . . 19 TRP HD1 . 16074 1
90 . 1 1 19 19 TRP HE1 H 1 10.782 0.000 . . . . . . 19 TRP HE1 . 16074 1
91 . 1 1 19 19 TRP HE3 H 1 7.492 0.000 . . . . . . 19 TRP HE3 . 16074 1
92 . 1 1 19 19 TRP HH2 H 1 7.118 0.000 . . . . . . 19 TRP HH2 . 16074 1
93 . 1 1 19 19 TRP HZ2 H 1 7.653 0.000 . . . . . . 19 TRP HZ2 . 16074 1
94 . 1 1 19 19 TRP HZ3 H 1 7.013 0.000 . . . . . . 19 TRP HZ3 . 16074 1
95 . 1 1 20 20 PRO HA H 1 3.323 0.000 . . . . . . 20 PRO HA . 16074 1
96 . 1 1 20 20 PRO HB2 H 1 0.464 0.000 . . . . . . 20 PRO HB1 . 16074 1
97 . 1 1 20 20 PRO HB3 H 1 -1.074 0.000 . . . . . . 20 PRO HB2 . 16074 1
98 . 1 1 20 20 PRO HD2 H 1 2.951 0.000 . . . . . . 20 PRO HD1 . 16074 1
99 . 1 1 20 20 PRO HD3 H 1 3.271 0.000 . . . . . . 20 PRO HD2 . 16074 1
100 . 1 1 20 20 PRO HG2 H 1 0.820 0.000 . . . . . . 20 PRO HG1 . 16074 1
101 . 1 1 20 20 PRO HG3 H 1 0.907 0.000 . . . . . . 20 PRO HG2 . 16074 1
102 . 1 1 21 21 ILE H H 1 8.646 0.000 . . . . . . 21 ILE HN . 16074 1
103 . 1 1 21 21 ILE HA H 1 4.249 0.000 . . . . . . 21 ILE HA . 16074 1
104 . 1 1 21 21 ILE HB H 1 1.727 0.000 . . . . . . 21 ILE HB . 16074 1
105 . 1 1 21 21 ILE HD11 H 1 0.848 0.000 . . . . . . 21 ILE QD1 . 16074 1
106 . 1 1 21 21 ILE HD12 H 1 0.848 0.000 . . . . . . 21 ILE QD1 . 16074 1
107 . 1 1 21 21 ILE HD13 H 1 0.848 0.000 . . . . . . 21 ILE QD1 . 16074 1
108 . 1 1 21 21 ILE HG12 H 1 1.325 0.000 . . . . . . 21 ILE HG11 . 16074 1
109 . 1 1 21 21 ILE HG13 H 1 1.131 0.000 . . . . . . 21 ILE HG12 . 16074 1
110 . 1 1 21 21 ILE HG21 H 1 0.711 0.000 . . . . . . 21 ILE QG2 . 16074 1
111 . 1 1 21 21 ILE HG22 H 1 0.711 0.000 . . . . . . 21 ILE QG2 . 16074 1
112 . 1 1 21 21 ILE HG23 H 1 0.711 0.000 . . . . . . 21 ILE QG2 . 16074 1
113 . 1 1 22 22 CYS H H 1 7.444 0.000 . . . . . . 22 CYS HN . 16074 1
114 . 1 1 22 22 CYS HA H 1 5.082 0.000 . . . . . . 22 CYS HA . 16074 1
115 . 1 1 22 22 CYS HB2 H 1 3.258 0.000 . . . . . . 22 CYS HB1 . 16074 1
116 . 1 1 22 22 CYS HB3 H 1 2.790 0.000 . . . . . . 22 CYS HB2 . 16074 1
117 . 1 1 23 23 THR H H 1 9.953 0.000 . . . . . . 23 THR HN . 16074 1
118 . 1 1 23 23 THR HA H 1 5.065 0.000 . . . . . . 23 THR HA . 16074 1
119 . 1 1 23 23 THR HB H 1 3.773 0.000 . . . . . . 23 THR HB . 16074 1
120 . 1 1 23 23 THR HG21 H 1 0.891 0.000 . . . . . . 23 THR QG2 . 16074 1
121 . 1 1 23 23 THR HG22 H 1 0.891 0.000 . . . . . . 23 THR QG2 . 16074 1
122 . 1 1 23 23 THR HG23 H 1 0.891 0.000 . . . . . . 23 THR QG2 . 16074 1
123 . 1 1 24 24 ARG H H 1 8.743 0.000 . . . . . . 24 ARG HN . 16074 1
124 . 1 1 24 24 ARG HA H 1 4.793 0.000 . . . . . . 24 ARG HA . 16074 1
125 . 1 1 24 24 ARG HB2 H 1 1.735 0.000 . . . . . . 24 ARG HB1 . 16074 1
126 . 1 1 24 24 ARG HB3 H 1 1.688 0.000 . . . . . . 24 ARG HB2 . 16074 1
127 . 1 1 24 24 ARG HD2 H 1 3.215 0.000 . . . . . . 24 ARG QD . 16074 1
128 . 1 1 24 24 ARG HD3 H 1 3.215 0.000 . . . . . . 24 ARG QD . 16074 1
129 . 1 1 24 24 ARG HE H 1 7.011 0.000 . . . . . . 24 ARG HE . 16074 1
130 . 1 1 24 24 ARG HG2 H 1 1.488 0.000 . . . . . . 24 ARG QG . 16074 1
131 . 1 1 24 24 ARG HG3 H 1 1.488 0.000 . . . . . . 24 ARG QG . 16074 1
132 . 1 1 25 25 ASP H H 1 9.403 0.000 . . . . . . 25 ASP HN . 16074 1
133 . 1 1 25 25 ASP HA H 1 4.376 0.000 . . . . . . 25 ASP HA . 16074 1
134 . 1 1 25 25 ASP HB2 H 1 3.059 0.000 . . . . . . 25 ASP HB1 . 16074 1
135 . 1 1 25 25 ASP HB3 H 1 2.805 0.000 . . . . . . 25 ASP HB2 . 16074 1
136 . 1 1 26 26 GLY H H 1 8.543 0.000 . . . . . . 26 GLY HN . 16074 1
137 . 1 1 26 26 GLY HA2 H 1 4.212 0.000 . . . . . . 26 GLY HA1 . 16074 1
138 . 1 1 26 26 GLY HA3 H 1 3.616 0.000 . . . . . . 26 GLY HA2 . 16074 1
139 . 1 1 27 27 LEU H H 1 7.799 0.000 . . . . . . 27 LEU HN . 16074 1
140 . 1 1 27 27 LEU HA H 1 5.103 0.000 . . . . . . 27 LEU HA . 16074 1
141 . 1 1 27 27 LEU HB2 H 1 2.067 0.000 . . . . . . 27 LEU HB1 . 16074 1
142 . 1 1 27 27 LEU HB3 H 1 1.799 0.000 . . . . . . 27 LEU HB2 . 16074 1
143 . 1 1 27 27 LEU HD11 H 1 1.055 0.000 . . . . . . 27 LEU QD1 . 16074 1
144 . 1 1 27 27 LEU HD12 H 1 1.055 0.000 . . . . . . 27 LEU QD1 . 16074 1
145 . 1 1 27 27 LEU HD13 H 1 1.055 0.000 . . . . . . 27 LEU QD1 . 16074 1
146 . 1 1 27 27 LEU HD21 H 1 0.983 0.000 . . . . . . 27 LEU QD2 . 16074 1
147 . 1 1 27 27 LEU HD22 H 1 0.983 0.000 . . . . . . 27 LEU QD2 . 16074 1
148 . 1 1 27 27 LEU HD23 H 1 0.983 0.000 . . . . . . 27 LEU QD2 . 16074 1
149 . 1 1 27 27 LEU HG H 1 1.395 0.000 . . . . . . 27 LEU HG . 16074 1
150 . 1 1 28 28 PRO HA H 1 5.096 0.000 . . . . . . 28 PRO HA . 16074 1
151 . 1 1 28 28 PRO HD2 H 1 3.821 0.000 . . . . . . 28 PRO HD1 . 16074 1
152 . 1 1 28 28 PRO HD3 H 1 3.711 0.000 . . . . . . 28 PRO HD2 . 16074 1
153 . 1 1 28 28 PRO HG2 H 1 2.553 0.000 . . . . . . 28 PRO QG . 16074 1
154 . 1 1 28 28 PRO HG3 H 1 2.553 0.000 . . . . . . 28 PRO QG . 16074 1
155 . 1 1 29 29 VAL H H 1 8.014 0.000 . . . . . . 29 VAL HN . 16074 1
156 . 1 1 29 29 VAL HA H 1 4.663 0.000 . . . . . . 29 VAL HA . 16074 1
157 . 1 1 29 29 VAL HB H 1 2.639 0.000 . . . . . . 29 VAL HB . 16074 1
158 . 1 1 29 29 VAL HG11 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1
159 . 1 1 29 29 VAL HG12 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1
160 . 1 1 29 29 VAL HG13 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1
161 . 1 1 29 29 VAL HG21 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1
162 . 1 1 29 29 VAL HG22 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1
163 . 1 1 29 29 VAL HG23 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1
stop_
save_