data_15104
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15104
_Entry.Title
;
Structure of NOWA cysteine rich domain 8
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2007-01-22
_Entry.Accession_date 2007-01-22
_Entry.Last_release_date 2007-10-17
_Entry.Original_release_date 2007-10-17
_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 S. Meier S. . . 15104
2 P. Jensen P. R. . 15104
3 P. Adamczyk P. . . 15104
4 H. Bachinger H. P. . 15104
5 T. Holstein T. W. . 15104
6 J. Engel J. . . 15104
7 S. Ozbek S. . . 15104
8 S. Grzesiek S. . . 15104
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'cysteine rich' 'cysteine rich' 15104
'disulfide bonds' 'disulfide bonds' 15104
'rich in turns' 'rich in turns' 15104
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 15104
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 26 15104
'1H chemical shifts' 26 15104
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 . . 2007-10-17 2007-01-22 original author . 15104
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 15103 'NW domain 6' 15104
PDB 2NX7 'BMRB Entry Tracking System' 15104
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID 15104
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 17362991
_Citation.Full_citation .
_Citation.Title 'Sequence-structure and structure-function analysis in cysteine-rich domains forming the ultrastable nematocyst wall'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 368
_Citation.Journal_issue 3
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_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 718
_Citation.Page_last 728
_Citation.Year 2007
_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 S. Meier S. . . 15104 1
2 P. Jensen P. R. . 15104 1
3 P. Adamczyk P. . . 15104 1
4 H. Bachinger H. P. . 15104 1
5 T. Holstein T. W. . 15104 1
6 J. Engel J. . . 15104 1
7 S. Oezbek S. . . 15104 1
8 S. Grzesiek S. . . 15104 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15104
_Assembly.ID 1
_Assembly.Name 'NW domain 8'
_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 NW8 1 $Nematocyst_outer_wall_antigen A . yes native no no . . . 15104 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 single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 15104 1
2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 15104 1
3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 15104 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Nematocyst_outer_wall_antigen
_Entity.Sf_category entity
_Entity.Sf_framecode Nematocyst_outer_wall_antigen
_Entity.Entry_ID 15104
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Nematocyst_outer_wall_antigen
_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
;
GSAQNPCSLQQPGCSSACAP
ACRLSCCSLG
;
_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 30
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment 'domain 8'
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-26
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 2NX7 . "Structure Of Nowa Cysteine Rich Domain 8" . . . . . 93.33 28 100.00 100.00 3.50e-08 . . . . 15104 1
2 no GB AAN52336 . "nematocyst outer wall antigen precursor [Hydra vulgaris]" . . . . . 93.33 774 100.00 100.00 8.92e-08 . . . . 15104 1
3 no REF NP_001274304 . "uncharacterized protein LOC100207983 precursor [Hydra vulgaris]" . . . . . 93.33 774 100.00 100.00 8.92e-08 . . . . 15104 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'Nematocyst outer wall antigen' RCSB_NAME 15104 1
Signal SWS-KEYWORD 15104 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
1 718 GLY . 15104 1
2 719 SER . 15104 1
3 720 ALA . 15104 1
4 721 GLN . 15104 1
5 722 ASN . 15104 1
6 723 PRO . 15104 1
7 724 CYS . 15104 1
8 725 SER . 15104 1
9 726 LEU . 15104 1
10 727 GLN . 15104 1
11 728 GLN . 15104 1
12 729 PRO . 15104 1
13 730 GLY . 15104 1
14 731 CYS . 15104 1
15 732 SER . 15104 1
16 733 SER . 15104 1
17 734 ALA . 15104 1
18 735 CYS . 15104 1
19 736 ALA . 15104 1
20 737 PRO . 15104 1
21 738 ALA . 15104 1
22 739 CYS . 15104 1
23 740 ARG . 15104 1
24 741 LEU . 15104 1
25 742 SER . 15104 1
26 743 CYS . 15104 1
27 744 CYS . 15104 1
28 745 SER . 15104 1
29 746 LEU . 15104 1
30 747 GLY . 15104 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
. GLY 1 1 15104 1
. SER 2 2 15104 1
. ALA 3 3 15104 1
. GLN 4 4 15104 1
. ASN 5 5 15104 1
. PRO 6 6 15104 1
. CYS 7 7 15104 1
. SER 8 8 15104 1
. LEU 9 9 15104 1
. GLN 10 10 15104 1
. GLN 11 11 15104 1
. PRO 12 12 15104 1
. GLY 13 13 15104 1
. CYS 14 14 15104 1
. SER 15 15 15104 1
. SER 16 16 15104 1
. ALA 17 17 15104 1
. CYS 18 18 15104 1
. ALA 19 19 15104 1
. PRO 20 20 15104 1
. ALA 21 21 15104 1
. CYS 22 22 15104 1
. ARG 23 23 15104 1
. LEU 24 24 15104 1
. SER 25 25 15104 1
. CYS 26 26 15104 1
. CYS 27 27 15104 1
. SER 28 28 15104 1
. LEU 29 29 15104 1
. GLY 30 30 15104 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 15104
_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 $Nematocyst_outer_wall_antigen . 6087 organism . 'Hydra attenuata' 'Hydra vulgaris' . . Eukaryota Metazoa Hydra vulgaris . . . . . . . . . . . . . . . . NOWA . . . . 15104 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 15104
_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 $Nematocyst_outer_wall_antigen . 'recombinant technology' 'Escherichia coli' bacteria . . . . BL21(DE3) . . . . . . . . . . . . . . . pGEV2 . . . . . . 15104 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Sample.Sf_category sample
_Sample.Sf_framecode sample
_Sample.Entry_ID 15104
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.5 mM peptide, pH 5.5, 95% H2O, 5% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95 % H2O, 5% 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 'Nematocyst outer wall antigen NW8' '[U-100% 15N]' . . 1 $Nematocyst_outer_wall_antigen . . 0.5 . . mM . . . . 15104 1
2 D2O [U-2H] . . . . . . 5 . . % . . . . 15104 1
3 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 15104 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 15104
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 20 . mM 15104 1
pH 5.5 . pH 15104 1
pressure 1 . atm 15104 1
temperature 288 . K 15104 1
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 15104
_Software.ID 1
_Software.Name CNS
_Software.Version 1.0
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger A. T. et al' . . 15104 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 15104 1
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 15104
_Software.ID 2
_Software.Name NMRPipe
_Software.Version 2.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio et al' . . 15104 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 15104 2
stop_
save_
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 15104
_Software.ID 3
_Software.Name xwinnmr
_Software.Version 3.5
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
BRUKER . . 15104 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 15104 3
stop_
save_
save_Pipp
_Software.Sf_category software
_Software.Sf_framecode Pipp
_Software.Entry_ID 15104
_Software.ID 4
_Software.Name PIPP
_Software.Version 4.3.2
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Garrett D. et al' . . 15104 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 15104 4
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 15104
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 15104
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_600
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode 600
_NMR_spectrometer_list.Entry_ID 15104
_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 . 800 . . . 15104 1
2 spectrometer_2 Bruker DRX . 600 . . . 15104 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 15104
_Experiment_list.ID 1
_Experiment_list.Details '800 Mhz with TCI probe'
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1
2 '2D TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1
3 '3D 15N-separated ROESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1
4 '15N HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 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 15104
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 15104 1
N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 15104 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 15104
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D NOESY' . . . 15104 1
2 '2D TOCSY' . . . 15104 1
3 '3D 15N-separated ROESY' . . . 15104 1
4 '15N HSQC' . . . 15104 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 2 2 SER H H 1 8.77 0.05 . 1 . . . . 719 SER HN . 15104 1
2 . 1 1 2 2 SER N N 15 115.88 0.05 . 1 . . . . 719 SER N . 15104 1
3 . 1 1 3 3 ALA H H 1 8.64 0.05 . 1 . . . . 720 ALA HN . 15104 1
4 . 1 1 3 3 ALA N N 15 126.19 0.05 . 1 . . . . 720 ALA N . 15104 1
5 . 1 1 4 4 GLN H H 1 8.50 0.05 . 1 . . . . 721 GLN HN . 15104 1
6 . 1 1 4 4 GLN N N 15 120.23 0.05 . 1 . . . . 721 GLN N . 15104 1
7 . 1 1 5 5 ASN H H 1 8.70 0.05 . 1 . . . . 722 ASN HN . 15104 1
8 . 1 1 5 5 ASN N N 15 120.40 0.05 . 1 . . . . 722 ASN N . 15104 1
9 . 1 1 7 7 CYS H H 1 7.64 0.05 . 1 . . . . 724 CYS HN . 15104 1
10 . 1 1 7 7 CYS N N 15 115.60 0.05 . 1 . . . . 724 CYS N . 15104 1
11 . 1 1 8 8 SER H H 1 8.57 0.05 . 1 . . . . 725 SER HN . 15104 1
12 . 1 1 8 8 SER N N 15 113.80 0.05 . 1 . . . . 725 SER N . 15104 1
13 . 1 1 9 9 LEU H H 1 7.69 0.05 . 1 . . . . 726 LEU HN . 15104 1
14 . 1 1 9 9 LEU N N 15 119.84 0.05 . 1 . . . . 726 LEU N . 15104 1
15 . 1 1 10 10 GLN H H 1 7.87 0.05 . 1 . . . . 727 GLN HN . 15104 1
16 . 1 1 10 10 GLN N N 15 115.18 0.05 . 1 . . . . 727 GLN N . 15104 1
17 . 1 1 11 11 GLN H H 1 7.85 0.05 . 1 . . . . 728 GLN HN . 15104 1
18 . 1 1 11 11 GLN N N 15 117.23 0.05 . 1 . . . . 728 GLN N . 15104 1
19 . 1 1 13 13 GLY H H 1 8.74 0.05 . 1 . . . . 730 GLY HN . 15104 1
20 . 1 1 13 13 GLY N N 15 112.43 0.05 . 1 . . . . 730 GLY N . 15104 1
21 . 1 1 14 14 CYS H H 1 8.17 0.05 . 1 . . . . 731 CYS HN . 15104 1
22 . 1 1 14 14 CYS N N 15 120.79 0.05 . 1 . . . . 731 CYS N . 15104 1
23 . 1 1 15 15 SER H H 1 8.93 0.05 . 1 . . . . 732 SER HN . 15104 1
24 . 1 1 15 15 SER N N 15 122.78 0.05 . 1 . . . . 732 SER N . 15104 1
25 . 1 1 16 16 SER H H 1 9.04 0.05 . 1 . . . . 733 SER HN . 15104 1
26 . 1 1 16 16 SER N N 15 123.38 0.05 . 1 . . . . 733 SER N . 15104 1
27 . 1 1 17 17 ALA H H 1 8.48 0.05 . 1 . . . . 734 ALA HN . 15104 1
28 . 1 1 17 17 ALA N N 15 125.35 0.05 . 1 . . . . 734 ALA N . 15104 1
29 . 1 1 18 18 CYS H H 1 7.81 0.05 . 1 . . . . 735 CYS HN . 15104 1
30 . 1 1 18 18 CYS N N 15 113.27 0.05 . 1 . . . . 735 CYS N . 15104 1
31 . 1 1 19 19 ALA H H 1 7.88 0.05 . 1 . . . . 736 ALA HN . 15104 1
32 . 1 1 19 19 ALA N N 15 127.54 0.05 . 1 . . . . 736 ALA N . 15104 1
33 . 1 1 21 21 ALA H H 1 8.92 0.05 . 1 . . . . 738 ALA HN . 15104 1
34 . 1 1 21 21 ALA N N 15 126.31 0.05 . 1 . . . . 738 ALA N . 15104 1
35 . 1 1 22 22 CYS H H 1 8.81 0.05 . 1 . . . . 739 CYS HN . 15104 1
36 . 1 1 22 22 CYS N N 15 111.62 0.05 . 1 . . . . 739 CYS N . 15104 1
37 . 1 1 23 23 ARG H H 1 9.26 0.05 . 1 . . . . 740 ARG HN . 15104 1
38 . 1 1 23 23 ARG N N 15 118.38 0.05 . 1 . . . . 740 ARG N . 15104 1
39 . 1 1 24 24 LEU H H 1 9.02 0.05 . 1 . . . . 741 LEU HN . 15104 1
40 . 1 1 24 24 LEU N N 15 126.16 0.05 . 1 . . . . 741 LEU N . 15104 1
41 . 1 1 25 25 SER H H 1 8.50 0.05 . 1 . . . . 742 SER HN . 15104 1
42 . 1 1 25 25 SER N N 15 111.58 0.05 . 1 . . . . 742 SER N . 15104 1
43 . 1 1 26 26 CYS H H 1 7.23 0.05 . 1 . . . . 743 CYS HN . 15104 1
44 . 1 1 26 26 CYS N N 15 121.53 0.05 . 1 . . . . 743 CYS N . 15104 1
45 . 1 1 27 27 CYS H H 1 8.71 0.05 . 1 . . . . 744 CYS HN . 15104 1
46 . 1 1 27 27 CYS N N 15 119.75 0.05 . 1 . . . . 744 CYS N . 15104 1
47 . 1 1 28 28 SER H H 1 8.40 0.05 . 1 . . . . 745 SER HN . 15104 1
48 . 1 1 28 28 SER N N 15 113.86 0.05 . 1 . . . . 745 SER N . 15104 1
49 . 1 1 29 29 LEU H H 1 7.68 0.05 . 1 . . . . 746 LEU HN . 15104 1
50 . 1 1 29 29 LEU N N 15 122.74 0.05 . 1 . . . . 746 LEU N . 15104 1
51 . 1 1 30 30 GLY H H 1 7.97 0.05 . 1 . . . . 747 GLY HN . 15104 1
52 . 1 1 30 30 GLY N N 15 112.96 0.05 . 1 . . . . 747 GLY N . 15104 1
stop_
save_