data_6017
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6017
_Entry.Title
;
Study on structure-activity relationship of S100C/A11 protein
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-11-19
_Entry.Accession_date 2003-11-21
_Entry.Last_release_date 2004-06-25
_Entry.Original_release_date 2004-06-25
_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 Takahide Kouno . . . 6017
2 Mineyuki Mizuguchi . . . 6017
3 Masakiyo Sakaguchi . . . 6017
4 Eiichi Makino . . . 6017
5 Nam-ho Huh . . . 6017
6 Keiichi Kawano . . . 6017
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6017
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 121 6017
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 . . 2004-06-25 2003-11-19 original author . 6017
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 6018 'phosphorylated S100C/A11 fragment' 6017
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6017
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title 'Study on structure-activity relationship of S100C/A11 protein'
_Citation.Status published
_Citation.Type 'BMRB only'
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_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 .
_Citation.Page_last .
_Citation.Year 2004
_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 Takahide Kouno . . . 6017 1
2 Mineyuki Mizuguchi . . . 6017 1
3 Masakiyo Sakaguchi . . . 6017 1
4 Eiichi Makino . . . 6017 1
5 Nam-ho Huh . . . 6017 1
6 Keiichi Kawano . . . 6017 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_S100C_A11
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_S100C_A11
_Assembly.Entry_ID 6017
_Assembly.ID 1
_Assembly.Name 'S100C/A11 fragment'
_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 'all free'
_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 6017 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 S100C/A11 1 $S100C-A11 . . . native . . . . . 6017 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
S100C/A11 abbreviation 6017 1
'S100C/A11 fragment' system 6017 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_S100C-A11
_Entity.Sf_category entity
_Entity.Sf_framecode S100C-A11
_Entity.Entry_ID 6017
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name S100C-A11
_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 MAKISSPTETERCIESLIA
_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 19
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all free'
_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 2015-01-28
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 BMRB 18425 . S100A11 . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
2 no PDB 1V4Z . "Solution Structure Of The N-Terminal Fragment Of S100cA11 Protein" . . . . . 100.00 19 100.00 100.00 8.06e-03 . . . . 6017 1
3 no PDB 2LUC . "Solution Structure Of Human S100 Calcium-binding Protein A11" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
4 no DBJ BAA07597 . "calgizzarin [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
5 no DBJ BAA08354 . "human S100C protein [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
6 no DBJ BAA23325 . "calcium binding protein [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
7 no DBJ BAG73698 . "S100 calcium binding protein A11 [synthetic construct]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
8 no EMBL CAA56492 . "MLN 70, S100 C [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
9 no GB AAH01410 . "S100 calcium binding protein A11 [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
10 no GB AAH14354 . "S100 calcium binding protein A11 [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
11 no GB AAP36737 . "Homo sapiens S100 calcium binding protein A11 (calgizzarin) [synthetic construct]" . . . . . 100.00 106 100.00 100.00 5.13e-03 . . . . 6017 1
12 no GB AAP88914 . "S100 calcium binding protein A11 (calgizzarin) [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
13 no GB AAX32121 . "S100 calcium binding protein A11 [synthetic construct]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
14 no REF NP_005611 . "protein S100-A11 [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
15 no REF XP_002746592 . "PREDICTED: protein S100-A11 [Callithrix jacchus]" . . . . . 100.00 105 100.00 100.00 2.96e-03 . . . . 6017 1
16 no REF XP_002810252 . "PREDICTED: protein S100-A11 [Pongo abelii]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
17 no REF XP_003259306 . "PREDICTED: protein S100-A11 isoform 1 [Nomascus leucogenys]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
18 no REF XP_003339045 . "PREDICTED: protein S100-A11 [Pan troglodytes]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
19 no SP P31949 . "RecName: Full=Protein S100-A11; AltName: Full=Calgizzarin; AltName: Full=Metastatic lymph node gene 70 protein; Short=MLN 70; A" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
S100C/A11 abbreviation 6017 1
S100C/A11 common 6017 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 . MET . 6017 1
2 . ALA . 6017 1
3 . LYS . 6017 1
4 . ILE . 6017 1
5 . SER . 6017 1
6 . SER . 6017 1
7 . PRO . 6017 1
8 . THR . 6017 1
9 . GLU . 6017 1
10 . THR . 6017 1
11 . GLU . 6017 1
12 . ARG . 6017 1
13 . CYS . 6017 1
14 . ILE . 6017 1
15 . GLU . 6017 1
16 . SER . 6017 1
17 . LEU . 6017 1
18 . ILE . 6017 1
19 . ALA . 6017 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
. MET 1 1 6017 1
. ALA 2 2 6017 1
. LYS 3 3 6017 1
. ILE 4 4 6017 1
. SER 5 5 6017 1
. SER 6 6 6017 1
. PRO 7 7 6017 1
. THR 8 8 6017 1
. GLU 9 9 6017 1
. THR 10 10 6017 1
. GLU 11 11 6017 1
. ARG 12 12 6017 1
. CYS 13 13 6017 1
. ILE 14 14 6017 1
. GLU 15 15 6017 1
. SER 16 16 6017 1
. LEU 17 17 6017 1
. ILE 18 18 6017 1
. ALA 19 19 6017 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 6017
_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 $S100C-A11 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6017 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 6017
_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 $S100C-A11 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6017
_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 S100C/A11 . . . 1 $S100C-A11 . . . . 2.0 mM . . . . 6017 1
stop_
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Ex-cond_1
_Sample_condition_list.Entry_ID 6017
_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 7.0 0.1 n/a 6017 1
temperature 293 0.5 K 6017 1
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 6017
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_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 6017
_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 DMX . 500 . . . 6017 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 6017
_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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 1
2 2D-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 1
3 2D-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 1
stop_
save_
save_NMR_spec_expt__0_1
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1
_NMR_spec_expt.Entry_ID 6017
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name DQF-COSY
_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_
save_NMR_spec_expt__0_2
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2
_NMR_spec_expt.Entry_ID 6017
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name 2D-TOCSY
_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_
save_NMR_spec_expt__0_3
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3
_NMR_spec_expt.Entry_ID 6017
_NMR_spec_expt.ID 3
_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 6017
_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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6017 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_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 6017
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 6017 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 3 3 LYS H H 1 8.16 0.03 . 1 . . . . . . . . 6017 1
2 . 1 1 3 3 LYS HA H 1 4.41 0.03 . 1 . . . . . . . . 6017 1
3 . 1 1 3 3 LYS HB2 H 1 1.80 0.03 . 1 . . . . . . . . 6017 1
4 . 1 1 3 3 LYS HB3 H 1 1.87 0.03 . 1 . . . . . . . . 6017 1
5 . 1 1 3 3 LYS HG2 H 1 1.46 0.03 . 1 . . . . . . . . 6017 1
6 . 1 1 3 3 LYS HG3 H 1 1.46 0.03 . 1 . . . . . . . . 6017 1
7 . 1 1 3 3 LYS HD2 H 1 1.74 0.03 . 1 . . . . . . . . 6017 1
8 . 1 1 3 3 LYS HD3 H 1 1.74 0.03 . 1 . . . . . . . . 6017 1
9 . 1 1 3 3 LYS HE2 H 1 3.03 0.03 . 1 . . . . . . . . 6017 1
10 . 1 1 3 3 LYS HE3 H 1 3.03 0.03 . 1 . . . . . . . . 6017 1
11 . 1 1 4 4 ILE H H 1 8.01 0.03 . 1 . . . . . . . . 6017 1
12 . 1 1 4 4 ILE HA H 1 4.28 0.03 . 1 . . . . . . . . 6017 1
13 . 1 1 4 4 ILE HB H 1 1.91 0.03 . 1 . . . . . . . . 6017 1
14 . 1 1 4 4 ILE HG12 H 1 1.21 0.03 . 1 . . . . . . . . 6017 1
15 . 1 1 4 4 ILE HG13 H 1 1.52 0.03 . 1 . . . . . . . . 6017 1
16 . 1 1 4 4 ILE HG21 H 1 0.96 0.03 . 1 . . . . . . . . 6017 1
17 . 1 1 4 4 ILE HG22 H 1 0.96 0.03 . 1 . . . . . . . . 6017 1
18 . 1 1 4 4 ILE HG23 H 1 0.96 0.03 . 1 . . . . . . . . 6017 1
19 . 1 1 4 4 ILE HD11 H 1 0.92 0.03 . 1 . . . . . . . . 6017 1
20 . 1 1 4 4 ILE HD12 H 1 0.92 0.03 . 1 . . . . . . . . 6017 1
21 . 1 1 4 4 ILE HD13 H 1 0.92 0.03 . 1 . . . . . . . . 6017 1
22 . 1 1 5 5 SER H H 1 8.23 0.03 . 1 . . . . . . . . 6017 1
23 . 1 1 5 5 SER HA H 1 4.60 0.03 . 1 . . . . . . . . 6017 1
24 . 1 1 5 5 SER HB2 H 1 3.88 0.03 . 1 . . . . . . . . 6017 1
25 . 1 1 5 5 SER HB3 H 1 3.88 0.03 . 1 . . . . . . . . 6017 1
26 . 1 1 6 6 SER H H 1 8.40 0.03 . 1 . . . . . . . . 6017 1
27 . 1 1 6 6 SER HA H 1 4.90 0.03 . 1 . . . . . . . . 6017 1
28 . 1 1 6 6 SER HB2 H 1 3.92 0.03 . 1 . . . . . . . . 6017 1
29 . 1 1 6 6 SER HB3 H 1 4.06 0.03 . 1 . . . . . . . . 6017 1
30 . 1 1 7 7 PRO HA H 1 4.53 0.03 . 1 . . . . . . . . 6017 1
31 . 1 1 7 7 PRO HB2 H 1 2.42 0.03 . 1 . . . . . . . . 6017 1
32 . 1 1 7 7 PRO HB3 H 1 2.10 0.03 . 1 . . . . . . . . 6017 1
33 . 1 1 7 7 PRO HG2 H 1 2.12 0.03 . 1 . . . . . . . . 6017 1
34 . 1 1 7 7 PRO HG3 H 1 2.07 0.03 . 1 . . . . . . . . 6017 1
35 . 1 1 7 7 PRO HD2 H 1 3.90 0.03 . 1 . . . . . . . . 6017 1
36 . 1 1 7 7 PRO HD3 H 1 3.90 0.03 . 1 . . . . . . . . 6017 1
37 . 1 1 8 8 THR H H 1 7.97 0.03 . 1 . . . . . . . . 6017 1
38 . 1 1 8 8 THR HA H 1 4.34 0.03 . 1 . . . . . . . . 6017 1
39 . 1 1 8 8 THR HB H 1 4.38 0.03 . 1 . . . . . . . . 6017 1
40 . 1 1 8 8 THR HG21 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1
41 . 1 1 8 8 THR HG22 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1
42 . 1 1 8 8 THR HG23 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1
43 . 1 1 9 9 GLU H H 1 8.22 0.03 . 1 . . . . . . . . 6017 1
44 . 1 1 9 9 GLU HA H 1 4.26 0.03 . 1 . . . . . . . . 6017 1
45 . 1 1 9 9 GLU HB2 H 1 2.19 0.03 . 1 . . . . . . . . 6017 1
46 . 1 1 9 9 GLU HB3 H 1 2.19 0.03 . 1 . . . . . . . . 6017 1
47 . 1 1 9 9 GLU HG2 H 1 2.38 0.03 . 1 . . . . . . . . 6017 1
48 . 1 1 9 9 GLU HG3 H 1 2.38 0.03 . 1 . . . . . . . . 6017 1
49 . 1 1 10 10 THR H H 1 8.08 0.03 . 1 . . . . . . . . 6017 1
50 . 1 1 10 10 THR HA H 1 4.10 0.03 . 1 . . . . . . . . 6017 1
51 . 1 1 10 10 THR HB H 1 4.26 0.03 . 1 . . . . . . . . 6017 1
52 . 1 1 10 10 THR HG21 H 1 1.28 0.03 . 1 . . . . . . . . 6017 1
53 . 1 1 10 10 THR HG22 H 1 1.28 0.03 . 1 . . . . . . . . 6017 1
54 . 1 1 10 10 THR HG23 H 1 1.28 0.03 . 1 . . . . . . . . 6017 1
55 . 1 1 11 11 GLU H H 1 8.31 0.03 . 1 . . . . . . . . 6017 1
56 . 1 1 11 11 GLU HA H 1 4.11 0.03 . 1 . . . . . . . . 6017 1
57 . 1 1 11 11 GLU HB2 H 1 2.15 0.03 . 1 . . . . . . . . 6017 1
58 . 1 1 11 11 GLU HB3 H 1 2.15 0.03 . 1 . . . . . . . . 6017 1
59 . 1 1 11 11 GLU HG2 H 1 2.36 0.03 . 1 . . . . . . . . 6017 1
60 . 1 1 11 11 GLU HG3 H 1 2.36 0.03 . 1 . . . . . . . . 6017 1
61 . 1 1 12 12 ARG H H 1 8.05 0.03 . 1 . . . . . . . . 6017 1
62 . 1 1 12 12 ARG HA H 1 4.29 0.03 . 1 . . . . . . . . 6017 1
63 . 1 1 12 12 ARG HB2 H 1 1.97 0.03 . 1 . . . . . . . . 6017 1
64 . 1 1 12 12 ARG HB3 H 1 1.97 0.03 . 1 . . . . . . . . 6017 1
65 . 1 1 12 12 ARG HG2 H 1 1.78 0.03 . 1 . . . . . . . . 6017 1
66 . 1 1 12 12 ARG HG3 H 1 1.78 0.03 . 1 . . . . . . . . 6017 1
67 . 1 1 12 12 ARG HD2 H 1 3.26 0.03 . 1 . . . . . . . . 6017 1
68 . 1 1 12 12 ARG HD3 H 1 3.26 0.03 . 1 . . . . . . . . 6017 1
69 . 1 1 12 12 ARG HE H 1 7.40 0.03 . 1 . . . . . . . . 6017 1
70 . 1 1 13 13 CYS H H 1 8.18 0.03 . 1 . . . . . . . . 6017 1
71 . 1 1 13 13 CYS HA H 1 4.39 0.03 . 1 . . . . . . . . 6017 1
72 . 1 1 13 13 CYS HB2 H 1 3.03 0.03 . 1 . . . . . . . . 6017 1
73 . 1 1 13 13 CYS HB3 H 1 3.18 0.03 . 1 . . . . . . . . 6017 1
74 . 1 1 14 14 ILE H H 1 8.29 0.03 . 1 . . . . . . . . 6017 1
75 . 1 1 14 14 ILE HA H 1 3.91 0.03 . 1 . . . . . . . . 6017 1
76 . 1 1 14 14 ILE HB H 1 1.99 0.03 . 1 . . . . . . . . 6017 1
77 . 1 1 14 14 ILE HG12 H 1 1.27 0.03 . 1 . . . . . . . . 6017 1
78 . 1 1 14 14 ILE HG13 H 1 1.67 0.03 . 1 . . . . . . . . 6017 1
79 . 1 1 14 14 ILE HG21 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1
80 . 1 1 14 14 ILE HG22 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1
81 . 1 1 14 14 ILE HG23 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1
82 . 1 1 14 14 ILE HD11 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1
83 . 1 1 14 14 ILE HD12 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1
84 . 1 1 14 14 ILE HD13 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1
85 . 1 1 15 15 GLU H H 1 8.54 0.03 . 1 . . . . . . . . 6017 1
86 . 1 1 15 15 GLU HA H 1 4.05 0.03 . 1 . . . . . . . . 6017 1
87 . 1 1 15 15 GLU HB2 H 1 2.14 0.03 . 1 . . . . . . . . 6017 1
88 . 1 1 15 15 GLU HB3 H 1 2.14 0.03 . 1 . . . . . . . . 6017 1
89 . 1 1 15 15 GLU HG2 H 1 2.38 0.03 . 1 . . . . . . . . 6017 1
90 . 1 1 15 15 GLU HG3 H 1 2.44 0.03 . 1 . . . . . . . . 6017 1
91 . 1 1 16 16 SER H H 1 7.86 0.03 . 1 . . . . . . . . 6017 1
92 . 1 1 16 16 SER HA H 1 4.43 0.03 . 1 . . . . . . . . 6017 1
93 . 1 1 16 16 SER HB2 H 1 4.03 0.03 . 1 . . . . . . . . 6017 1
94 . 1 1 16 16 SER HB3 H 1 4.08 0.03 . 1 . . . . . . . . 6017 1
95 . 1 1 17 17 LEU H H 1 7.91 0.03 . 1 . . . . . . . . 6017 1
96 . 1 1 17 17 LEU HA H 1 4.41 0.03 . 1 . . . . . . . . 6017 1
97 . 1 1 17 17 LEU HB2 H 1 1.96 0.03 . 1 . . . . . . . . 6017 1
98 . 1 1 17 17 LEU HB3 H 1 1.65 0.03 . 1 . . . . . . . . 6017 1
99 . 1 1 17 17 LEU HG H 1 1.84 0.03 . 1 . . . . . . . . 6017 1
100 . 1 1 17 17 LEU HD11 H 1 0.94 0.03 . 1 . . . . . . . . 6017 1
101 . 1 1 17 17 LEU HD12 H 1 0.94 0.03 . 1 . . . . . . . . 6017 1
102 . 1 1 17 17 LEU HD13 H 1 0.94 0.03 . 1 . . . . . . . . 6017 1
103 . 1 1 17 17 LEU HD21 H 1 0.90 0.03 . 1 . . . . . . . . 6017 1
104 . 1 1 17 17 LEU HD22 H 1 0.90 0.03 . 1 . . . . . . . . 6017 1
105 . 1 1 17 17 LEU HD23 H 1 0.90 0.03 . 1 . . . . . . . . 6017 1
106 . 1 1 18 18 ILE H H 1 7.61 0.03 . 1 . . . . . . . . 6017 1
107 . 1 1 18 18 ILE HA H 1 4.28 0.03 . 1 . . . . . . . . 6017 1
108 . 1 1 18 18 ILE HB H 1 2.04 0.03 . 1 . . . . . . . . 6017 1
109 . 1 1 18 18 ILE HG12 H 1 1.52 0.03 . 1 . . . . . . . . 6017 1
110 . 1 1 18 18 ILE HG13 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1
111 . 1 1 18 18 ILE HG21 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1
112 . 1 1 18 18 ILE HG22 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1
113 . 1 1 18 18 ILE HG23 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1
114 . 1 1 18 18 ILE HD11 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1
115 . 1 1 18 18 ILE HD12 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1
116 . 1 1 18 18 ILE HD13 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1
117 . 1 1 19 19 ALA H H 1 7.61 0.03 . 1 . . . . . . . . 6017 1
118 . 1 1 19 19 ALA HA H 1 4.20 0.03 . 1 . . . . . . . . 6017 1
119 . 1 1 19 19 ALA HB1 H 1 1.43 0.03 . 1 . . . . . . . . 6017 1
120 . 1 1 19 19 ALA HB2 H 1 1.43 0.03 . 1 . . . . . . . . 6017 1
121 . 1 1 19 19 ALA HB3 H 1 1.43 0.03 . 1 . . . . . . . . 6017 1
stop_
save_