data_15041
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15041
_Entry.Title
;
DPC micelle-bound NMR structures of Tritrp3
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2006-11-20
_Entry.Accession_date 2006-11-20
_Entry.Last_release_date 2007-10-30
_Entry.Original_release_date 2007-10-30
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version .
_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 D. Schibli D. J. . 15041
2 L. Nguyen L. T. . 15041
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'antimicrobial peptide' . 15041
'micelle-bound peptide' . 15041
turn . 15041
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 15041
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 93 15041
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 . . 2007-10-30 2006-11-20 original author . 15041
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2I1F 'BMRB Entry Tracking System' 15041
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID 15041
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16997878
_Citation.Full_citation .
_Citation.Title
;
Structure-function analysis of tritrpticin analogs: potential relationships
between antimicrobial activities, model membrane interactions and their
micelle-bound NMR structures
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biophys. J.'
_Citation.Journal_name_full 'Biophysical Journal'
_Citation.Journal_volume 91
_Citation.Journal_issue 12
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0006-3495
_Citation.Journal_CSD 0353
_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 4413
_Citation.Page_last 4426
_Citation.Year 2006
_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 D. Schibli D. J. . 15041 1
2 L. Nguyen L. T. . 15041 1
3 S. Kernaghan S. D. . 15041 1
4 O. Rekdal O. . . 15041 1
5 H. Vogel H. J. . 15041 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15041
_Assembly.ID 1
_Assembly.Name 13-mer_analogue_of_Prophenin-1_containing_WWW
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_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 13-mer_analogue_of_Prophenin-1_containing_WWW 1 $13-mer_analogue_of_Prophenin-1_containing_WWW A . yes native no no . . . 15041 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_13-mer_analogue_of_Prophenin-1_containing_WWW
_Entity.Sf_category entity
_Entity.Sf_framecode 13-mer_analogue_of_Prophenin-1_containing_WWW
_Entity.Entry_ID 15041
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 13-mer_analogue_of_Prophenin-1_containing_WWW
_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 VRRFAWWWAFLRRX
_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 yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 14
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_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 .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
Amidation SWS-KEYWORD 15041 1
Antibiotic SWS-KEYWORD 15041 1
Antimicrobial SWS-KEYWORD 15041 1
C6 SWS-SYNONYM 15041 1
'Direct protein sequencing' SWS-KEYWORD 15041 1
Fragment SWS-SYNONYM 15041 1
PF-1 SWS-SYNONYM 15041 1
'Prophenin-1 precursor' RCSB_NAME 15041 1
'Pyrrolidone carboxylic acid' SWS-KEYWORD 15041 1
Repeat SWS-KEYWORD 15041 1
Signal SWS-KEYWORD 15041 1
'Tritrp3; PF-1; C6' . 15041 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 . VAL . 15041 1
2 . ARG . 15041 1
3 . ARG . 15041 1
4 . PHE . 15041 1
5 . ALA . 15041 1
6 . TRP . 15041 1
7 . TRP . 15041 1
8 . TRP . 15041 1
9 . ALA . 15041 1
10 . PHE . 15041 1
11 . LEU . 15041 1
12 . ARG . 15041 1
13 . ARG . 15041 1
14 . NH2 . 15041 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
. VAL 1 1 15041 1
. ARG 2 2 15041 1
. ARG 3 3 15041 1
. PHE 4 4 15041 1
. ALA 5 5 15041 1
. TRP 6 6 15041 1
. TRP 7 7 15041 1
. TRP 8 8 15041 1
. ALA 9 9 15041 1
. PHE 10 10 15041 1
. LEU 11 11 15041 1
. ARG 12 12 15041 1
. ARG 13 13 15041 1
. NH2 14 14 15041 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 15041
_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 $13-mer_analogue_of_Prophenin-1_containing_WWW . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15041 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 15041
_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 $13-mer_analogue_of_Prophenin-1_containing_WWW . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . BS . . . . . . . . 15041 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 15041
_Chem_comp.ID NH2
_Chem_comp.Provenance .
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2008-10-14
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'H2 N'
_Chem_comp.Formula_weight 16.023
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2FLY
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Oct 4 20:27:44 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1/H3N/h1H3 InChI InChI 1.02b 15041 NH2
N SMILES ACDLabs 10.04 15041 NH2
[NH2] SMILES CACTVS 3.341 15041 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 15041 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 15041 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15041 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 15041 NH2
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 15041 NH2
l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15041 NH2
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 15041 NH2
HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 15041 NH2
HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 15041 NH2
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N HN1 no N 1 . 15041 NH2
2 . SING N HN2 no N 2 . 15041 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Sample.Sf_category sample
_Sample.Sf_framecode sample
_Sample.Entry_ID 15041
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '90% H2O, 10% D2O, 132 mM DPC-d38'
_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 Tritrp3 'natural abundance' . . 1 $13-mer_analogue_of_Prophenin-1_containing_WWW . . . 1 2 mM . . . . 15041 1
2 DPC-d38 . . . . . . . 132 . . mM . . . . 15041 1
3 H2O . . . . . . . 90 . . % . . . . 15041 1
4 D2O . . . . . . . 10 . . % . . . . 15041 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 15041
_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 4.7 . pH 15041 1
temperature 310 . K 15041 1
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 15041
_Software.ID 1
_Software.Name ARIA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'J Linge, S O'Donoghue and M Nilges' . . 15041 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 15041 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 15041
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_700
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode 700
_NMR_spectrometer_list.Entry_ID 15041
_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 Avance . 700 . . . 15041 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 15041
_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 '1H NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15041 1
2 '1H TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15041 1
3 '1H COSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15041 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 15041
_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 0.00 internal direct 1 . . . 1 $citations . . 1 $citations 15041 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 15041
_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 '1H NOESY' . . . 15041 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 VAL HA H 1 3.713 . . . . . . . 1 VAL HA . 15041 1
2 . 1 1 1 1 VAL HB H 1 2.166 . . . . . . . 1 VAL HB . 15041 1
3 . 1 1 1 1 VAL HG11 H 1 0.998 . . . . . . . 1 VAL HG1 . 15041 1
4 . 1 1 1 1 VAL HG12 H 1 0.998 . . . . . . . 1 VAL HG1 . 15041 1
5 . 1 1 1 1 VAL HG13 H 1 0.998 . . . . . . . 1 VAL HG1 . 15041 1
6 . 1 1 2 2 ARG HA H 1 4.354 . . . . . . . 2 ARG HA . 15041 1
7 . 1 1 2 2 ARG HB2 H 1 1.773 . . . . . . . 2 ARG HB2 . 15041 1
8 . 1 1 2 2 ARG HG2 H 1 1.623 . . . . . . . 2 ARG HG2 . 15041 1
9 . 1 1 2 2 ARG HG3 H 1 1.567 . . . . . . . 2 ARG HG3 . 15041 1
10 . 1 1 2 2 ARG HD2 H 1 3.048 . . . . . . . 2 ARG HD2 . 15041 1
11 . 1 1 3 3 ARG H H 1 8.585 . . . . . . . 3 ARG H . 15041 1
12 . 1 1 3 3 ARG HA H 1 4.256 . . . . . . . 3 ARG HA . 15041 1
13 . 1 1 3 3 ARG HB2 H 1 1.778 . . . . . . . 3 ARG HB2 . 15041 1
14 . 1 1 3 3 ARG HG2 H 1 1.559 . . . . . . . 3 ARG HG2 . 15041 1
15 . 1 1 3 3 ARG HG3 H 1 1.453 . . . . . . . 3 ARG HG3 . 15041 1
16 . 1 1 3 3 ARG HD2 H 1 3.120 . . . . . . . 3 ARG HD2 . 15041 1
17 . 1 1 3 3 ARG HE H 1 7.297 . . . . . . . 3 ARG HE . 15041 1
18 . 1 1 4 4 PHE H H 1 8.511 . . . . . . . 4 PHE H . 15041 1
19 . 1 1 4 4 PHE HA H 1 4.439 . . . . . . . 4 PHE HA . 15041 1
20 . 1 1 4 4 PHE HB2 H 1 3.111 . . . . . . . 4 PHE HB2 . 15041 1
21 . 1 1 4 4 PHE HD1 H 1 7.168 . . . . . . . 4 PHE HD1 . 15041 1
22 . 1 1 4 4 PHE HE1 H 1 7.203 . . . . . . . 4 PHE HE1 . 15041 1
23 . 1 1 5 5 ALA H H 1 8.112 . . . . . . . 5 ALA H . 15041 1
24 . 1 1 5 5 ALA HA H 1 4.045 . . . . . . . 5 ALA HA . 15041 1
25 . 1 1 5 5 ALA HB1 H 1 1.359 . . . . . . . 5 ALA HB . 15041 1
26 . 1 1 5 5 ALA HB2 H 1 1.359 . . . . . . . 5 ALA HB . 15041 1
27 . 1 1 5 5 ALA HB3 H 1 1.359 . . . . . . . 5 ALA HB . 15041 1
28 . 1 1 6 6 TRP H H 1 8.059 . . . . . . . 6 TRP H . 15041 1
29 . 1 1 6 6 TRP HA H 1 4.204 . . . . . . . 6 TRP HA . 15041 1
30 . 1 1 6 6 TRP HB2 H 1 3.358 . . . . . . . 6 TRP HB2 . 15041 1
31 . 1 1 6 6 TRP HB3 H 1 3.263 . . . . . . . 6 TRP HB3 . 15041 1
32 . 1 1 6 6 TRP HD1 H 1 7.303 . . . . . . . 6 TRP HD1 . 15041 1
33 . 1 1 6 6 TRP HE1 H 1 10.443 . . . . . . . 6 TRP HE1 . 15041 1
34 . 1 1 6 6 TRP HE3 H 1 6.661 . . . . . . . 6 TRP HE3 . 15041 1
35 . 1 1 6 6 TRP HZ2 H 1 7.323 . . . . . . . 6 TRP HZ2 . 15041 1
36 . 1 1 6 6 TRP HZ3 H 1 5.892 . . . . . . . 6 TRP HZ3 . 15041 1
37 . 1 1 6 6 TRP HH2 H 1 6.601 . . . . . . . 6 TRP HH2 . 15041 1
38 . 1 1 7 7 TRP H H 1 7.309 . . . . . . . 7 TRP H . 15041 1
39 . 1 1 7 7 TRP HA H 1 4.205 . . . . . . . 7 TRP HA . 15041 1
40 . 1 1 7 7 TRP HB2 H 1 3.091 . . . . . . . 7 TRP HB2 . 15041 1
41 . 1 1 7 7 TRP HB3 H 1 2.907 . . . . . . . 7 TRP HB3 . 15041 1
42 . 1 1 7 7 TRP HD1 H 1 6.749 . . . . . . . 7 TRP HD1 . 15041 1
43 . 1 1 7 7 TRP HE1 H 1 10.078 . . . . . . . 7 TRP HE1 . 15041 1
44 . 1 1 7 7 TRP HE3 H 1 7.301 . . . . . . . 7 TRP HE3 . 15041 1
45 . 1 1 7 7 TRP HZ2 H 1 7.363 . . . . . . . 7 TRP HZ2 . 15041 1
46 . 1 1 7 7 TRP HZ3 H 1 6.869 . . . . . . . 7 TRP HZ3 . 15041 1
47 . 1 1 7 7 TRP HH2 H 1 7.041 . . . . . . . 7 TRP HH2 . 15041 1
48 . 1 1 8 8 TRP H H 1 7.855 . . . . . . . 8 TRP H . 15041 1
49 . 1 1 8 8 TRP HA H 1 4.397 . . . . . . . 8 TRP HA . 15041 1
50 . 1 1 8 8 TRP HB2 H 1 3.263 . . . . . . . 8 TRP HB2 . 15041 1
51 . 1 1 8 8 TRP HB3 H 1 3.084 . . . . . . . 8 TRP HB3 . 15041 1
52 . 1 1 8 8 TRP HD1 H 1 7.131 . . . . . . . 8 TRP HD1 . 15041 1
53 . 1 1 8 8 TRP HE1 H 1 10.434 . . . . . . . 8 TRP HE1 . 15041 1
54 . 1 1 8 8 TRP HE3 H 1 7.500 . . . . . . . 8 TRP HE3 . 15041 1
55 . 1 1 8 8 TRP HZ2 H 1 7.476 . . . . . . . 8 TRP HZ2 . 15041 1
56 . 1 1 8 8 TRP HZ3 H 1 7.001 . . . . . . . 8 TRP HZ3 . 15041 1
57 . 1 1 8 8 TRP HH2 H 1 7.114 . . . . . . . 8 TRP HH2 . 15041 1
58 . 1 1 9 9 ALA H H 1 7.626 . . . . . . . 9 ALA H . 15041 1
59 . 1 1 9 9 ALA HA H 1 3.922 . . . . . . . 9 ALA HA . 15041 1
60 . 1 1 9 9 ALA HB1 H 1 1.359 . . . . . . . 9 ALA HB . 15041 1
61 . 1 1 9 9 ALA HB2 H 1 1.359 . . . . . . . 9 ALA HB . 15041 1
62 . 1 1 9 9 ALA HB3 H 1 1.359 . . . . . . . 9 ALA HB . 15041 1
63 . 1 1 10 10 PHE H H 1 7.718 . . . . . . . 10 PHE H . 15041 1
64 . 1 1 10 10 PHE HA H 1 4.081 . . . . . . . 10 PHE HA . 15041 1
65 . 1 1 10 10 PHE HB2 H 1 2.983 . . . . . . . 10 PHE HB2 . 15041 1
66 . 1 1 10 10 PHE HB3 H 1 2.639 . . . . . . . 10 PHE HB3 . 15041 1
67 . 1 1 10 10 PHE HD1 H 1 7.101 . . . . . . . 10 PHE HD1 . 15041 1
68 . 1 1 10 10 PHE HE1 H 1 7.212 . . . . . . . 10 PHE HE1 . 15041 1
69 . 1 1 11 11 LEU H H 1 7.818 . . . . . . . 11 LEU H . 15041 1
70 . 1 1 11 11 LEU HA H 1 3.929 . . . . . . . 11 LEU HA . 15041 1
71 . 1 1 11 11 LEU HB2 H 1 1.728 . . . . . . . 11 LEU HB2 . 15041 1
72 . 1 1 11 11 LEU HB3 H 1 1.466 . . . . . . . 11 LEU HB3 . 15041 1
73 . 1 1 11 11 LEU HG H 1 1.875 . . . . . . . 11 LEU HG . 15041 1
74 . 1 1 11 11 LEU HD11 H 1 0.897 . . . . . . . 11 LEU HD1 . 15041 1
75 . 1 1 11 11 LEU HD12 H 1 0.897 . . . . . . . 11 LEU HD1 . 15041 1
76 . 1 1 11 11 LEU HD13 H 1 0.897 . . . . . . . 11 LEU HD1 . 15041 1
77 . 1 1 12 12 ARG H H 1 7.524 . . . . . . . 12 ARG H . 15041 1
78 . 1 1 12 12 ARG HA H 1 4.004 . . . . . . . 12 ARG HA . 15041 1
79 . 1 1 12 12 ARG HB2 H 1 1.630 . . . . . . . 12 ARG HB2 . 15041 1
80 . 1 1 12 12 ARG HB3 H 1 1.534 . . . . . . . 12 ARG HB3 . 15041 1
81 . 1 1 12 12 ARG HG2 H 1 1.358 . . . . . . . 12 ARG HG2 . 15041 1
82 . 1 1 12 12 ARG HD2 H 1 2.861 . . . . . . . 12 ARG HD2 . 15041 1
83 . 1 1 12 12 ARG HE H 1 7.253 . . . . . . . 12 ARG HE . 15041 1
84 . 1 1 13 13 ARG H H 1 7.609 . . . . . . . 13 ARG H . 15041 1
85 . 1 1 13 13 ARG HA H 1 4.095 . . . . . . . 13 ARG HA . 15041 1
86 . 1 1 13 13 ARG HB2 H 1 1.816 . . . . . . . 13 ARG HB2 . 15041 1
87 . 1 1 13 13 ARG HB3 H 1 1.742 . . . . . . . 13 ARG HB3 . 15041 1
88 . 1 1 13 13 ARG HG2 H 1 1.644 . . . . . . . 13 ARG HG2 . 15041 1
89 . 1 1 13 13 ARG HG3 H 1 1.580 . . . . . . . 13 ARG HG3 . 15041 1
90 . 1 1 13 13 ARG HD2 H 1 3.108 . . . . . . . 13 ARG HD2 . 15041 1
91 . 1 1 13 13 ARG HE H 1 7.290 . . . . . . . 13 ARG HE . 15041 1
92 . 1 1 14 14 NH2 HN1 H 1 7.005 . . . . . . . 14 NH2 NH1 . 15041 1
93 . 1 1 14 14 NH2 HN2 H 1 7.289 . . . . . . . 14 NH2 NH2 . 15041 1
stop_
save_