data_20048
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 20048
_Entry.Title
;
NMR solution structure of an analgesic Mu-contoxin KIIIA
;
_Entry.Type 'small molecule structure'
_Entry.Version_type original
_Entry.Submission_date 2008-09-28
_Entry.Accession_date 2008-09-28
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_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 Keith Khoo . K. . 20048
2 Zhiping Feng . . . 20048
3 Raymond Norton . S. . 20048
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
Mu-conotoxin . 20048
'sodium channel blocker' . 20048
toxin . 20048
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 20048
conformer_family_coord_set 1 20048
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 14 20048
'15N chemical shifts' 15 20048
'1H chemical shifts' 93 20048
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
3 . . 2010-06-03 2008-09-28 update BMRB 'edit assembly name' 20048
2 . . 2009-05-18 2008-09-28 update BMRB 'complete entry citation' 20048
1 . . 2009-04-04 2008-09-28 original author 'original release' 20048
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 20049 Mu-KIIIA[C1A,C9A] 20048
PDB 2LXG 'BMRB Entry Tracking System' 20048
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 20048
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 19170536
_Citation.Full_citation .
_Citation.Title 'Structure of the Analgesic mu-Conotoxin KIIIA and Effects on the Structure and Function of Disulfide Deletion'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 48
_Citation.Journal_issue 6
_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 1210
_Citation.Page_last 1219
_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 Keith Khoo . K. . 20048 1
2 Zhi-Ping Feng . . . 20048 1
3 Brian Smith . J. . 20048 1
4 Min-Min Zhang . . . 20048 1
5 Doju Yoshikami . . . 20048 1
6 Baldomero Olivera . M. . 20048 1
7 Grzegorz Bulaj . . . 20048 1
8 Raymond Norton . S. . 20048 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 20048
_Assembly.ID 1
_Assembly.Name 'Mu-contoxin KIIIA'
_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 KIIIA 1 $KIIIA A . yes native no no . . . 20048 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide 1 . 1 entity 1 CYS 1 1 SG . 1 entity 1 CYS 9 9 SG . . . . . . . . . . 20048 1
2 disulfide 1 . 1 entity 1 CYS 2 2 SG . 1 entity 1 CYS 15 15 SG . . . . . . . . . . 20048 1
3 disulfide 1 . 1 entity 1 CYS 4 4 SG . 1 entity 1 CYS 16 16 SG . . . . . . . . . . 20048 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_KIIIA
_Entity.Sf_category entity
_Entity.Sf_framecode KIIIA
_Entity.Entry_ID 20048
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name KIIIA
_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 CCNCSSKWCRDHSRCC
_Entity.Polymer_seq_one_letter_code CCNCSSKWCRDHSRCC
_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 16
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1895.206
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
Disulfide pairings
Cys1-Cys9 , Cys2-Cys15 , Cys4-Cys16
;
_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 2LXG . "Nmr Solution Structure Of Mu-conotoxin Kiiia" . . . . . 100.00 17 100.00 100.00 1.20e+00 . . . . 20048 1
2 no SP P0C195 . "RecName: Full=Mu-conotoxin KIIIA; Flags: Precursor [Conus kinoshitai]" . . . . . 100.00 18 100.00 100.00 1.07e+00 . . . . 20048 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 . 20048 1
2 . CYS . 20048 1
3 . ASN . 20048 1
4 . CYS . 20048 1
5 . SER . 20048 1
6 . SER . 20048 1
7 . LYS . 20048 1
8 . TRP . 20048 1
9 . CYS . 20048 1
10 . ARG . 20048 1
11 . ASP . 20048 1
12 . HIS . 20048 1
13 . SER . 20048 1
14 . ARG . 20048 1
15 . CYS . 20048 1
16 . CYS . 20048 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 20048 1
. CYS 2 2 20048 1
. ASN 3 3 20048 1
. CYS 4 4 20048 1
. SER 5 5 20048 1
. SER 6 6 20048 1
. LYS 7 7 20048 1
. TRP 8 8 20048 1
. CYS 9 9 20048 1
. ARG 10 10 20048 1
. ASP 11 11 20048 1
. HIS 12 12 20048 1
. SER 13 13 20048 1
. ARG 14 14 20048 1
. CYS 15 15 20048 1
. CYS 16 16 20048 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 20048
_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 $KIIIA . 376876 organism . . 'Conus kinoshitai' . . Eukaryota Conidae Conus kinoshitai . . . . . . . . . . . . . . . . . . . . . 20048 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 20048
_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 $KIIIA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20048 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_KIIIA_H2O
_Sample.Sf_category sample
_Sample.Sf_framecode KIIIA_H2O
_Sample.Entry_ID 20048
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '94% H2O/6% 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 KIIIA 'natural abundance' . . 1 $KIIIA . . 2.6 . . mM . . . . 20048 1
stop_
save_
save_KIIIA_D2O
_Sample.Sf_category sample
_Sample.Sf_framecode KIIIA_D2O
_Sample.Entry_ID 20048
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% 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 KIIIA 'natural abundance' . . 1 $KIIIA . . 2.3 . . mM . . . . 20048 2
stop_
save_
#######################
# Sample conditions #
#######################
save_pH_2.9_278_K
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode pH_2.9_278_K
_Sample_condition_list.Entry_ID 20048
_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 2.9 . pH 20048 1
temperature 278 . K 20048 1
stop_
save_
save_pH_2.9_283_K
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode pH_2.9_283_K
_Sample_condition_list.Entry_ID 20048
_Sample_condition_list.ID 2
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 2.9 . pH 20048 2
temperature 283 . K 20048 2
stop_
save_
save_pH_4.8_278_K
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode pH_4.8_278_K
_Sample_condition_list.Entry_ID 20048
_Sample_condition_list.ID 3
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 4.8 . pH 20048 3
temperature 278 . K 20048 3
stop_
save_
save_pH_4.8_293_K
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode pH_4.8_293_K
_Sample_condition_list.Entry_ID 20048
_Sample_condition_list.ID 4
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 4.8 . pH 20048 4
temperature 293 . K 20048 4
stop_
save_
save_pH_5.3_278_K
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode pH_5.3_278_K
_Sample_condition_list.Entry_ID 20048
_Sample_condition_list.ID 5
_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 5.3 . pH 20048 5
temperature 278 . K 20048 5
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 20048
_Software.ID 1
_Software.Name TOPSPIN
_Software.Version 1.3
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 20048 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 20048 1
processing 20048 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 20048
_Software.ID 2
_Software.Name XEASY
_Software.Version 1.3.13
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bartels et al.' . . 20048 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 20048 2
'peak picking' 20048 2
stop_
save_
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 20048
_Software.ID 3
_Software.Name CYANA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 20048 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 20048 3
stop_
save_
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 20048
_Software.ID 4
_Software.Name 'X-PLOR NIH'
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 20048 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'geometry optimization' 20048 4
refinement 20048 4
stop_
save_
save_ProcheckNMR
_Software.Sf_category software
_Software.Sf_framecode ProcheckNMR
_Software.Entry_ID 20048
_Software.ID 5
_Software.Name ProcheckNMR
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Laskowski and MacArthur' . . 20048 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 20048 5
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 20048
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 20048
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
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 20048
_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 DRX . 600 . . . 20048 1
2 Spectrometer_2 Bruker Avance . 500 . . . 20048 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 20048
_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-15N HSQC' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 2 $pH_2.9_283_K . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20048 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 1 $pH_2.9_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 3 $pH_4.8_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1
4 '2D DQF-COSY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 3 $pH_4.8_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1
5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 3 $pH_4.8_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1
6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 1 $pH_2.9_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1
7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 1 $pH_2.9_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1
8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $KIIIA_D2O isotropic . . 5 $pH_5.3_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1
9 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $KIIIA_D2O isotropic . . 5 $pH_5.3_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 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 20048
_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
C 13 water protons . . . . ppm 5.004 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 20048 1
H 1 water protons . . . . ppm 5.004 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 20048 1
N 15 water protons . . . . ppm 5.004 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 20048 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 20048
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 3
_Assigned_chem_shift_list.Sample_condition_list_label $pH_4.8_278_K
_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-15N HSQC' . . . 20048 1
2 '2D 1H-13C HSQC' . . . 20048 1
3 '2D 1H-1H TOCSY' . . . 20048 1
5 '2D 1H-1H NOESY' . . . 20048 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 HA H 1 4.54 . . 1 . . . . 1 CYS HA . 20048 1
2 . 1 1 1 1 CYS HB2 H 1 3.39 . . 2 . . . . 1 CYS HB2 . 20048 1
3 . 1 1 1 1 CYS HB3 H 1 3.17 . . 2 . . . . 1 CYS HB3 . 20048 1
4 . 1 1 2 2 CYS H H 1 7.79 . . 1 . . . . 2 CYS H . 20048 1
5 . 1 1 2 2 CYS HA H 1 4.87 . . 1 . . . . 2 CYS HA . 20048 1
6 . 1 1 2 2 CYS HB2 H 1 3.81 . . 2 . . . . 2 CYS HB2 . 20048 1
7 . 1 1 2 2 CYS HB3 H 1 3.10 . . 2 . . . . 2 CYS HB3 . 20048 1
8 . 1 1 2 2 CYS CA C 13 53.6 . . 1 . . . . 2 CYS CA . 20048 1
9 . 1 1 2 2 CYS N N 15 118.3 . . 1 . . . . 2 CYS N . 20048 1
10 . 1 1 3 3 ASN H H 1 8.55 . . 1 . . . . 3 ASN H . 20048 1
11 . 1 1 3 3 ASN HA H 1 4.60 . . 1 . . . . 3 ASN HA . 20048 1
12 . 1 1 3 3 ASN HB2 H 1 3.12 . . 2 . . . . 3 ASN HB2 . 20048 1
13 . 1 1 3 3 ASN HB3 H 1 2.82 . . 2 . . . . 3 ASN HB3 . 20048 1
14 . 1 1 3 3 ASN HD21 H 1 7.84 . . 2 . . . . 3 ASN HD21 . 20048 1
15 . 1 1 3 3 ASN HD22 H 1 7.16 . . 2 . . . . 3 ASN HD22 . 20048 1
16 . 1 1 3 3 ASN CA C 13 53.2 . . 1 . . . . 3 ASN CA . 20048 1
17 . 1 1 3 3 ASN N N 15 115.0 . . 5 . . . . 3 ASN N . 20048 1
18 . 1 1 4 4 CYS H H 1 8.85 . . 1 . . . . 4 CYS H . 20048 1
19 . 1 1 4 4 CYS HA H 1 4.16 . . 1 . . . . 4 CYS HA . 20048 1
20 . 1 1 4 4 CYS HB2 H 1 3.22 . . 2 . . . . 4 CYS HB2 . 20048 1
21 . 1 1 4 4 CYS HB3 H 1 2.91 . . 2 . . . . 4 CYS HB3 . 20048 1
22 . 1 1 4 4 CYS CA C 13 57.7 . . 1 . . . . 4 CYS CA . 20048 1
23 . 1 1 4 4 CYS N N 15 125.9 . . 1 . . . . 4 CYS N . 20048 1
24 . 1 1 5 5 SER H H 1 8.60 . . 1 . . . . 5 SER H . 20048 1
25 . 1 1 5 5 SER HA H 1 4.33 . . 1 . . . . 5 SER HA . 20048 1
26 . 1 1 5 5 SER HB2 H 1 3.94 . . 2 . . . . 5 SER HB2 . 20048 1
27 . 1 1 5 5 SER HB3 H 1 3.94 . . 2 . . . . 5 SER HB3 . 20048 1
28 . 1 1 5 5 SER CA C 13 60.3 . . 1 . . . . 5 SER CA . 20048 1
29 . 1 1 5 5 SER N N 15 116.4 . . 1 . . . . 5 SER N . 20048 1
30 . 1 1 6 6 SER H H 1 8.19 . . 1 . . . . 6 SER H . 20048 1
31 . 1 1 6 6 SER HA H 1 4.76 . . 1 . . . . 6 SER HA . 20048 1
32 . 1 1 6 6 SER HB2 H 1 4.33 . . 2 . . . . 6 SER HB2 . 20048 1
33 . 1 1 6 6 SER HB3 H 1 4.14 . . 2 . . . . 6 SER HB3 . 20048 1
34 . 1 1 6 6 SER HG H 1 6.27 . . 1 . . . . 6 SER HG . 20048 1
35 . 1 1 6 6 SER CA C 13 56.0 . . 1 . . . . 6 SER CA . 20048 1
36 . 1 1 6 6 SER N N 15 117.8 . . 1 . . . . 6 SER N . 20048 1
37 . 1 1 7 7 LYS H H 1 9.26 . . 1 . . . . 7 LYS H . 20048 1
38 . 1 1 7 7 LYS HA H 1 3.73 . . 1 . . . . 7 LYS HA . 20048 1
39 . 1 1 7 7 LYS HB2 H 1 1.91 . . 2 . . . . 7 LYS HB2 . 20048 1
40 . 1 1 7 7 LYS HB3 H 1 1.91 . . 2 . . . . 7 LYS HB3 . 20048 1
41 . 1 1 7 7 LYS HD2 H 1 1.75 . . 2 . . . . 7 LYS HD2 . 20048 1
42 . 1 1 7 7 LYS HD3 H 1 1.67 . . 2 . . . . 7 LYS HD3 . 20048 1
43 . 1 1 7 7 LYS HE2 H 1 3.07 . . 2 . . . . 7 LYS HE2 . 20048 1
44 . 1 1 7 7 LYS HE3 H 1 3.07 . . 2 . . . . 7 LYS HE3 . 20048 1
45 . 1 1 7 7 LYS HG2 H 1 1.44 . . 2 . . . . 7 LYS HG2 . 20048 1
46 . 1 1 7 7 LYS HG3 H 1 1.44 . . 2 . . . . 7 LYS HG3 . 20048 1
47 . 1 1 7 7 LYS HZ1 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1
48 . 1 1 7 7 LYS HZ2 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1
49 . 1 1 7 7 LYS HZ3 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1
50 . 1 1 7 7 LYS CA C 13 60.0 . . 1 . . . . 7 LYS CA . 20048 1
51 . 1 1 7 7 LYS N N 15 132.0 . . 1 . . . . 7 LYS N . 20048 1
52 . 1 1 8 8 TRP H H 1 8.54 . . 1 . . . . 8 TRP H . 20048 1
53 . 1 1 8 8 TRP HA H 1 4.30 . . 1 . . . . 8 TRP HA . 20048 1
54 . 1 1 8 8 TRP HB2 H 1 3.44 . . 2 . . . . 8 TRP HB2 . 20048 1
55 . 1 1 8 8 TRP HB3 H 1 3.13 . . 2 . . . . 8 TRP HB3 . 20048 1
56 . 1 1 8 8 TRP HD1 H 1 7.19 . . 1 . . . . 8 TRP HD1 . 20048 1
57 . 1 1 8 8 TRP HE1 H 1 10.06 . . 1 . . . . 8 TRP HE1 . 20048 1
58 . 1 1 8 8 TRP HE3 H 1 7.52 . . 1 . . . . 8 TRP HE3 . 20048 1
59 . 1 1 8 8 TRP HH2 H 1 7.11 . . 4 . . . . 8 TRP HH2 . 20048 1
60 . 1 1 8 8 TRP HZ2 H 1 7.15 . . 1 . . . . 8 TRP HZ2 . 20048 1
61 . 1 1 8 8 TRP HZ3 H 1 7.10 . . 4 . . . . 8 TRP HZ3 . 20048 1
62 . 1 1 8 8 TRP CA C 13 62.2 . . 1 . . . . 8 TRP CA . 20048 1
63 . 1 1 8 8 TRP N N 15 118.1 . . 5 . . . . 8 TRP N . 20048 1
64 . 1 1 9 9 CYS H H 1 7.57 . . 1 . . . . 9 CYS H . 20048 1
65 . 1 1 9 9 CYS HA H 1 4.32 . . 1 . . . . 9 CYS HA . 20048 1
66 . 1 1 9 9 CYS HB2 H 1 3.37 . . 2 . . . . 9 CYS HB2 . 20048 1
67 . 1 1 9 9 CYS HB3 H 1 3.30 . . 2 . . . . 9 CYS HB3 . 20048 1
68 . 1 1 9 9 CYS CA C 13 58.3 . . 1 . . . . 9 CYS CA . 20048 1
69 . 1 1 9 9 CYS N N 15 117.6 . . 5 . . . . 9 CYS N . 20048 1
70 . 1 1 10 10 ARG H H 1 7.96 . . 1 . . . . 10 ARG H . 20048 1
71 . 1 1 10 10 ARG HA H 1 3.81 . . 1 . . . . 10 ARG HA . 20048 1
72 . 1 1 10 10 ARG HB2 H 1 2.00 . . 2 . . . . 10 ARG HB2 . 20048 1
73 . 1 1 10 10 ARG HB3 H 1 1.81 . . 2 . . . . 10 ARG HB3 . 20048 1
74 . 1 1 10 10 ARG HD2 H 1 3.52 . . 2 . . . . 10 ARG HD2 . 20048 1
75 . 1 1 10 10 ARG HD3 H 1 3.19 . . 2 . . . . 10 ARG HD3 . 20048 1
76 . 1 1 10 10 ARG HE H 1 7.57 . . 1 . . . . 10 ARG HE . 20048 1
77 . 1 1 10 10 ARG HG2 H 1 1.97 . . 2 . . . . 10 ARG HG2 . 20048 1
78 . 1 1 10 10 ARG HG3 H 1 1.51 . . 2 . . . . 10 ARG HG3 . 20048 1
79 . 1 1 10 10 ARG CA C 13 60.2 . . 1 . . . . 10 ARG CA . 20048 1
80 . 1 1 10 10 ARG N N 15 119.2 . . 1 . . . . 10 ARG N . 20048 1
81 . 1 1 11 11 ASP H H 1 8.22 . . 1 . . . . 11 ASP H . 20048 1
82 . 1 1 11 11 ASP HA H 1 4.33 . . 1 . . . . 11 ASP HA . 20048 1
83 . 1 1 11 11 ASP HB2 H 1 2.31 . . 2 . . . . 11 ASP HB2 . 20048 1
84 . 1 1 11 11 ASP HB3 H 1 2.04 . . 2 . . . . 11 ASP HB3 . 20048 1
85 . 1 1 11 11 ASP CA C 13 54.5 . . 1 . . . . 11 ASP CA . 20048 1
86 . 1 1 11 11 ASP N N 15 114.2 . . 1 . . . . 11 ASP N . 20048 1
87 . 1 1 12 12 HIS H H 1 7.59 . . 1 . . . . 12 HIS H . 20048 1
88 . 1 1 12 12 HIS HA H 1 4.63 . . 1 . . . . 12 HIS HA . 20048 1
89 . 1 1 12 12 HIS HB2 H 1 3.09 . . 2 . . . . 12 HIS HB2 . 20048 1
90 . 1 1 12 12 HIS HB3 H 1 1.89 . . 2 . . . . 12 HIS HB3 . 20048 1
91 . 1 1 12 12 HIS HD2 H 1 6.73 . . 1 . . . . 12 HIS HD2 . 20048 1
92 . 1 1 12 12 HIS HE1 H 1 7.97 . . 1 . . . . 12 HIS HE1 . 20048 1
93 . 1 1 12 12 HIS CA C 13 55.9 . . 1 . . . . 12 HIS CA . 20048 1
94 . 1 1 12 12 HIS N N 15 114.7 . . 5 . . . . 12 HIS N . 20048 1
95 . 1 1 13 13 SER H H 1 7.70 . . 1 . . . . 13 SER H . 20048 1
96 . 1 1 13 13 SER HA H 1 4.87 . . 1 . . . . 13 SER HA . 20048 1
97 . 1 1 13 13 SER HB2 H 1 4.19 . . 2 . . . . 13 SER HB2 . 20048 1
98 . 1 1 13 13 SER HB3 H 1 4.02 . . 2 . . . . 13 SER HB3 . 20048 1
99 . 1 1 13 13 SER CA C 13 58.2 . . 1 . . . . 13 SER CA . 20048 1
100 . 1 1 13 13 SER N N 15 115.9 . . 1 . . . . 13 SER N . 20048 1
101 . 1 1 14 14 ARG H H 1 9.07 . . 1 . . . . 14 ARG H . 20048 1
102 . 1 1 14 14 ARG HA H 1 4.75 . . 1 . . . . 14 ARG HA . 20048 1
103 . 1 1 14 14 ARG HB2 H 1 2.16 . . 2 . . . . 14 ARG HB2 . 20048 1
104 . 1 1 14 14 ARG HB3 H 1 2.16 . . 2 . . . . 14 ARG HB3 . 20048 1
105 . 1 1 14 14 ARG HD2 H 1 3.21 . . 2 . . . . 14 ARG HD2 . 20048 1
106 . 1 1 14 14 ARG HD3 H 1 3.21 . . 2 . . . . 14 ARG HD3 . 20048 1
107 . 1 1 14 14 ARG HE H 1 7.24 . . 1 . . . . 14 ARG HE . 20048 1
108 . 1 1 14 14 ARG HG2 H 1 1.67 . . 2 . . . . 14 ARG HG2 . 20048 1
109 . 1 1 14 14 ARG HG3 H 1 1.67 . . 2 . . . . 14 ARG HG3 . 20048 1
110 . 1 1 14 14 ARG CA C 13 55.5 . . 1 . . . . 14 ARG CA . 20048 1
111 . 1 1 14 14 ARG N N 15 120.3 . . 1 . . . . 14 ARG N . 20048 1
112 . 1 1 15 15 CYS H H 1 8.26 . . 1 . . . . 15 CYS H . 20048 1
113 . 1 1 15 15 CYS HA H 1 4.69 . . 1 . . . . 15 CYS HA . 20048 1
114 . 1 1 15 15 CYS HB2 H 1 3.49 . . 2 . . . . 15 CYS HB2 . 20048 1
115 . 1 1 15 15 CYS HB3 H 1 3.12 . . 2 . . . . 15 CYS HB3 . 20048 1
116 . 1 1 15 15 CYS CA C 13 56.8 . . 1 . . . . 15 CYS CA . 20048 1
117 . 1 1 15 15 CYS N N 15 115.5 . . 1 . . . . 15 CYS N . 20048 1
118 . 1 1 16 16 CYS H H 1 8.58 . . 1 . . . . 16 CYS H . 20048 1
119 . 1 1 16 16 CYS HA H 1 4.96 . . 1 . . . . 16 CYS HA . 20048 1
120 . 1 1 16 16 CYS HB2 H 1 3.28 . . 2 . . . . 16 CYS HB2 . 20048 1
121 . 1 1 16 16 CYS HB3 H 1 2.86 . . 2 . . . . 16 CYS HB3 . 20048 1
122 . 1 1 16 16 CYS N N 15 120.7 . . 1 . . . . 16 CYS N . 20048 1
stop_
save_
##############################
# Structure determinations #
##############################
##########################
# Conformer statistics #
##########################
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID 20048
_Conformer_stat_list.ID 1
_Conformer_stat_list.Text_data_format .
_Conformer_stat_list.Text_data .
_Conformer_stat_list.Original_conformer_stats_file_ID .
_Conformer_stat_list.Conf_family_coord_set_ID 1
_Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates
_Conformer_stat_list.Representative_conformer_ID .
_Conformer_stat_list.Representative_conformer_label .
_Conformer_stat_list.Conformer_calculated_total_num 200
_Conformer_stat_list.Conformer_submitted_total_num 20
_Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy'
_Conformer_stat_list.Representative_conformer 13
_Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average'
_Conformer_stat_list.Statistical_struct_param_details .
_Conformer_stat_list.Details .
save_
#####################################
# Conformer family coordinate set #
#####################################
save_ensemble_coordinates
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode ensemble_coordinates
_Conformer_family_coord_set.Entry_ID 20048
_Conformer_family_coord_set.ID 1
_Conformer_family_coord_set.File_name .
_Conformer_family_coord_set.Constraints_PDB_file_ID .
_Conformer_family_coord_set.PDB_accession_code .
_Conformer_family_coord_set.Sample_condition_list_ID .
_Conformer_family_coord_set.Sample_condition_list_label .
_Conformer_family_coord_set.Atom_site_uncertainty_desc .
_Conformer_family_coord_set.Atom_site_ordered_flag_desc .
_Conformer_family_coord_set.Details .
loop_
_Conformer_family_refinement.Refine_method
_Conformer_family_refinement.Refine_details
_Conformer_family_refinement.Software_ID
_Conformer_family_refinement.Software_label
_Conformer_family_refinement.Entry_ID
_Conformer_family_refinement.Conformer_family_coord_set_ID
'simulated annealing' . . . 20048 1
stop_
save_
###########################
# Constraint Statistics #
###########################
save_constraint_statistics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Sf_framecode constraint_statistics
_Constraint_stat_list.Entry_ID 20048
_Constraint_stat_list.ID 1
_Constraint_stat_list.Details .
_Constraint_stat_list.Text_data_format .
_Constraint_stat_list.Text_data .
_Constraint_stat_list.Stats_not_available .
_Constraint_stat_list.NOE_interproton_dist_evaluation .
_Constraint_stat_list.NOE_pseudoatom_corrections .
_Constraint_stat_list.NOE_dist_averaging_method r-6
_Constraint_stat_list.ROE_interproton_dist_evaluation .
_Constraint_stat_list.ROE_pseudoatom_corrections .
_Constraint_stat_list.ROE_dist_averaging_method .
_Constraint_stat_list.NOE_tot_num 225
_Constraint_stat_list.RDC_tot_num .
_Constraint_stat_list.Dihedral_angle_tot_num 8
_Constraint_stat_list.Protein_dihedral_angle_tot_num 8
_Constraint_stat_list.NA_dihedral_angle_tot_num .
_Constraint_stat_list.NOE_intraresidue_tot_num 97
_Constraint_stat_list.NOE_sequential_tot_num 70
_Constraint_stat_list.NOE_medium_range_tot_num 45
_Constraint_stat_list.NOE_long_range_tot_num 13
_Constraint_stat_list.NOE_unique_tot_num .
_Constraint_stat_list.NOE_intraresidue_unique_tot_num .
_Constraint_stat_list.NOE_sequential_unique_tot_num .
_Constraint_stat_list.NOE_medium_range_unique_tot_num .
_Constraint_stat_list.NOE_long_range_unique_tot_num .
_Constraint_stat_list.NOE_unamb_intramol_tot_num .
_Constraint_stat_list.NOE_unamb_intermol_tot_num .
_Constraint_stat_list.NOE_ambig_intramol_tot_num .
_Constraint_stat_list.NOE_ambig_intermol_tot_num .
_Constraint_stat_list.NOE_interentity_tot_num .
_Constraint_stat_list.NOE_other_tot_num 0
_Constraint_stat_list.ROE_tot_num .
_Constraint_stat_list.ROE_intraresidue_tot_num .
_Constraint_stat_list.ROE_sequential_tot_num .
_Constraint_stat_list.ROE_medium_range_tot_num .
_Constraint_stat_list.ROE_long_range_tot_num .
_Constraint_stat_list.ROE_unambig_intramol_tot_num .
_Constraint_stat_list.ROE_unambig_intermol_tot_num .
_Constraint_stat_list.ROE_ambig_intramol_tot_num .
_Constraint_stat_list.ROE_ambig_intermol_tot_num .
_Constraint_stat_list.ROE_other_tot_num .
_Constraint_stat_list.RDC_HH_tot_num .
_Constraint_stat_list.RDC_HNC_tot_num .
_Constraint_stat_list.RDC_NH_tot_num .
_Constraint_stat_list.RDC_CC_tot_num .
_Constraint_stat_list.RDC_CN_i_1_tot_num .
_Constraint_stat_list.RDC_CAHA_tot_num .
_Constraint_stat_list.RDC_HNHA_tot_num .
_Constraint_stat_list.RDC_HNHA_i_1_tot_num .
_Constraint_stat_list.RDC_CAC_tot_num .
_Constraint_stat_list.RDC_CAN_tot_num .
_Constraint_stat_list.RDC_intraresidue_tot_num .
_Constraint_stat_list.RDC_sequential_tot_num .
_Constraint_stat_list.RDC_medium_range_tot_num .
_Constraint_stat_list.RDC_long_range_tot_num .
_Constraint_stat_list.RDC_other_tot_num .
_Constraint_stat_list.RDC_unambig_intramol_tot_num .
_Constraint_stat_list.RDC_unambig_intermol_tot_num .
_Constraint_stat_list.RDC_ambig_intramol_tot_num .
_Constraint_stat_list.RDC_ambig_intermol_tot_num .
_Constraint_stat_list.RDC_intermol_tot_num .
_Constraint_stat_list.Protein_phi_angle_tot_num 5
_Constraint_stat_list.Protein_psi_angle_tot_num 0
_Constraint_stat_list.Protein_chi_one_angle_tot_num 3
_Constraint_stat_list.Protein_other_angle_tot_num 0
_Constraint_stat_list.Protein_ambig_dihedral_tot_num 0
_Constraint_stat_list.Protein_other_tot_num .
_Constraint_stat_list.NA_alpha_angle_tot_num .
_Constraint_stat_list.NA_beta_angle_tot_num .
_Constraint_stat_list.NA_gamma_angle_tot_num .
_Constraint_stat_list.NA_delta_angle_tot_num .
_Constraint_stat_list.NA_epsilon_angle_tot_num .
_Constraint_stat_list.NA_chi_angle_tot_num .
_Constraint_stat_list.NA_sugar_pucker_tot_num .
_Constraint_stat_list.NA_other_angle_tot_num .
_Constraint_stat_list.NA_amb_dihedral_angle_tot_num .
_Constraint_stat_list.NA_other_tot_num .
_Constraint_stat_list.H_bonds_constrained_tot_num .
_Constraint_stat_list.Constr_def_H_bonds_tot_num .
_Constraint_stat_list.SS_bonds_constrained_tot_num .
_Constraint_stat_list.Constr_def_SS_bonds_tot_num .
_Constraint_stat_list.Derived_coupling_const_tot_num .
_Constraint_stat_list.Derived_CACB_chem_shift_tot_num .
_Constraint_stat_list.Derived_1H_chem_shifts_tot_num .
_Constraint_stat_list.Derived_photo_cidnps_tot_num .
_Constraint_stat_list.Derived_paramag_relax_tot_num .
_Constraint_stat_list.Assumed_distances_tot_num .
_Constraint_stat_list.Assumed_angles_tot_num .
_Constraint_stat_list.Constraints_per_residue_avg .
_Constraint_stat_list.Constr_violations_per_residue_avg .
_Constraint_stat_list.Dist_constr_violat_stat_calc_method .
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 KIIIA-dihedrals.tbl 4 $X-PLOR_NIH . . 'protein dihedral angle' 'Not applicable' . . 20048 1
2 KIIIA-distance.tbl 4 $X-PLOR_NIH . . distance NOE . . 20048 1
stop_
save_