data_17152
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17152
_Entry.Title
;
Helical hairpin structure of a novel antimicrobial peptide EcAMP1 from seeds of barnyard grass (Echinochloa crus-galli)
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-08-27
_Entry.Accession_date 2010-08-27
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details 'Micromolar concentrations of EcAMP1 were shown to inhibit growth of several fungal phytopathogens.'
_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 Svetlana Nolde . B. . 17152
2 Nikolay Barinov . A. . 17152
3 Tamara Balashova . A. . 17152
4 Alexander Arseniev . S. . 17152
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 17152
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'antifungal peptide' . 17152
'antimicrobial peptide' . 17152
'disulfide-stabilized helical hairpin' . 17152
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17152
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 227 17152
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2011-05-18 2010-08-27 update BMRB 'update entry citation' 17152
1 . . 2011-05-04 2010-08-27 original author 'original release' 17152
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2L2R 'BMRB Entry Tracking System' 17152
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 17152
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 21561864
_Citation.Full_citation .
_Citation.Title 'Disulfide-stabilized helical hairpin structure and activity of a novel antifungal peptide EcAMP1 from seeds of barnyard grass (Echinochloa crus-galli).'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Chem.'
_Citation.Journal_name_full 'The Journal of biological chemistry'
_Citation.Journal_volume 286
_Citation.Journal_issue 28
_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 25145
_Citation.Page_last 25153
_Citation.Year 2011
_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 Svetlana Nolde . B. . 17152 1
2 Alexander Vassilevski . A. . 17152 1
3 Eugene Rogozhin . A. . 17152 1
4 Nikolay Barinov . A. . 17152 1
5 Tamara Balashova . A. . 17152 1
6 Olga Samsonova . V. . 17152 1
7 Yuri Baranov . V. . 17152 1
8 Alexey Feofanov . V. . 17152 1
9 Tsezi Egorov . A. . 17152 1
10 Alexander Arseniev . S. . 17152 1
11 Eugene Grishin . V. . 17152 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'antifungal peptide' 17152 1
'antimicrobial peptide' 17152 1
'disulfide-stabilized helical hairpin' 17152 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17152
_Assembly.ID 1
_Assembly.Name EcAMP1
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds yes
_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 EcAMP1 1 $EcAMP1 A . yes native no no . . . 17152 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 29 29 SG . . 29 CYS SG . . 29 CYS SG 17152 1
2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 25 25 SG . . 25 CYS SG . . 25 CYS SG 17152 1
stop_
loop_
_Entity_deleted_atom.ID
_Entity_deleted_atom.Entity_atom_list_ID
_Entity_deleted_atom.Entity_assembly_ID
_Entity_deleted_atom.Entity_ID
_Entity_deleted_atom.Comp_ID
_Entity_deleted_atom.Comp_index_ID
_Entity_deleted_atom.Seq_ID
_Entity_deleted_atom.Atom_ID
_Entity_deleted_atom.Auth_entity_assembly_ID
_Entity_deleted_atom.Auth_seq_ID
_Entity_deleted_atom.Auth_comp_ID
_Entity_deleted_atom.Auth_atom_ID
_Entity_deleted_atom.Entry_ID
_Entity_deleted_atom.Assembly_ID
. . 1 1 CYS 25 25 HG . 25 CYS HG 17152 1
. . 1 1 CYS 29 29 HG . 29 CYS HG 17152 1
. . 1 1 CYS 7 7 HG . 7 CYS HG 17152 1
. . 1 1 CYS 11 11 HG . 11 CYS HG 17152 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_EcAMP1
_Entity.Sf_category entity
_Entity.Sf_framecode EcAMP1
_Entity.Entry_ID 17152
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name EcAMP1
_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
;
GSGRGSCRSQCMRRHEDEPW
RVQECVSQCRRRRGGGD
;
_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 37
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4288.794
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 2L2R . "Helical Hairpin Structure Of A Novel Antimicrobial Peptide Ecamp1 From Seeds Of Barnyard Grass (Echinochloa Crus-Galli)" . . . . . 100.00 37 100.00 100.00 1.87e-15 . . . . 17152 1
2 no GB AFU90746 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 100.00 87 100.00 100.00 2.86e-15 . . . . 17152 1
3 no GB AFU90747 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 100.00 87 100.00 100.00 2.57e-15 . . . . 17152 1
4 no GB AFU90748 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 100.00 87 97.30 97.30 1.38e-14 . . . . 17152 1
5 no GB AFU90750 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 59.46 92 100.00 100.00 1.52e-05 . . . . 17152 1
6 no GB AFU90751 . "antimicrobial peptide polyprotein, partial [Echinochloa crus-galli]" . . . . . 59.46 92 100.00 100.00 1.52e-05 . . . . 17152 1
7 no SP B3EWR6 . "RecName: Full=Antimicrobial peptides; Contains: RecName: Full=Antimicrobial peptide 1; Short=EcAMP1; Contains: RecName: Full=An" . . . . . 100.00 361 100.00 100.00 5.12e-14 . . . . 17152 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'antimicrobial peptide' 17152 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 . GLY . 17152 1
2 . SER . 17152 1
3 . GLY . 17152 1
4 . ARG . 17152 1
5 . GLY . 17152 1
6 . SER . 17152 1
7 . CYS . 17152 1
8 . ARG . 17152 1
9 . SER . 17152 1
10 . GLN . 17152 1
11 . CYS . 17152 1
12 . MET . 17152 1
13 . ARG . 17152 1
14 . ARG . 17152 1
15 . HIS . 17152 1
16 . GLU . 17152 1
17 . ASP . 17152 1
18 . GLU . 17152 1
19 . PRO . 17152 1
20 . TRP . 17152 1
21 . ARG . 17152 1
22 . VAL . 17152 1
23 . GLN . 17152 1
24 . GLU . 17152 1
25 . CYS . 17152 1
26 . VAL . 17152 1
27 . SER . 17152 1
28 . GLN . 17152 1
29 . CYS . 17152 1
30 . ARG . 17152 1
31 . ARG . 17152 1
32 . ARG . 17152 1
33 . ARG . 17152 1
34 . GLY . 17152 1
35 . GLY . 17152 1
36 . GLY . 17152 1
37 . ASP . 17152 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 17152 1
. SER 2 2 17152 1
. GLY 3 3 17152 1
. ARG 4 4 17152 1
. GLY 5 5 17152 1
. SER 6 6 17152 1
. CYS 7 7 17152 1
. ARG 8 8 17152 1
. SER 9 9 17152 1
. GLN 10 10 17152 1
. CYS 11 11 17152 1
. MET 12 12 17152 1
. ARG 13 13 17152 1
. ARG 14 14 17152 1
. HIS 15 15 17152 1
. GLU 16 16 17152 1
. ASP 17 17 17152 1
. GLU 18 18 17152 1
. PRO 19 19 17152 1
. TRP 20 20 17152 1
. ARG 21 21 17152 1
. VAL 22 22 17152 1
. GLN 23 23 17152 1
. GLU 24 24 17152 1
. CYS 25 25 17152 1
. VAL 26 26 17152 1
. SER 27 27 17152 1
. GLN 28 28 17152 1
. CYS 29 29 17152 1
. ARG 30 30 17152 1
. ARG 31 31 17152 1
. ARG 32 32 17152 1
. ARG 33 33 17152 1
. GLY 34 34 17152 1
. GLY 35 35 17152 1
. GLY 36 36 17152 1
. ASP 37 37 17152 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 17152
_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 $EcAMP1 . 90397 organism . 'Echinochloa crus-galli' 'Barnyard grass' . . Eukaryota Viridiplantae Echinochloa crus-galli . . . . . . . . . . . . . . . . . . 'Seeds of Echinochloa crus-galli (L.) P. Beauv. (family Poaceae)' . . 17152 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 17152
_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 $EcAMP1 . 'purified from the natural source' 'Echinochloa crusgalli' 'Barnyard grass' . 90397 Echinochloa crusgalli . . . . . . . . . . . . . . . . . . . . . . . 17152 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 17152
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 EcAMP1 'natural abundance' . . 1 $EcAMP1 . . 0.7 . . mg/ml . . . . 17152 1
2 KOH 'natural abundance' . . . . . . 10 . . mM . . . . 17152 1
3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17152 1
4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17152 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 17152
_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' 10 . mM 17152 1
pH 6.62 . pH 17152 1
pressure 1 . atm 17152 1
temperature 293 . K 17152 1
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 17152
_Software.ID 1
_Software.Name CYANA
_Software.Version 2.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 17152 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 17152 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 17152
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
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 17152
_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 . 800 . . . 17152 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 17152
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17152 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17152 1
3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17152 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 17152
_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 4.85 internal direct 1.000000000 . . . . . . . . . 17152 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 17152
_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
2 '2D 1H-1H TOCSY' . . . 17152 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 GLY HA2 H 1 3.936 0.020 . 1 . . . . 1 GLY QA . 17152 1
2 . 1 1 1 1 GLY HA3 H 1 3.936 0.020 . 1 . . . . 1 GLY QA . 17152 1
3 . 1 1 2 2 SER H H 1 8.761 0.020 . 1 . . . . 2 SER H . 17152 1
4 . 1 1 2 2 SER HA H 1 4.570 0.020 . 1 . . . . 2 SER HA . 17152 1
5 . 1 1 2 2 SER HB2 H 1 3.914 0.020 . 2 . . . . 2 SER HB2 . 17152 1
6 . 1 1 2 2 SER HB3 H 1 3.944 0.020 . 2 . . . . 2 SER HB3 . 17152 1
7 . 1 1 3 3 GLY H H 1 8.670 0.020 . 1 . . . . 3 GLY H . 17152 1
8 . 1 1 3 3 GLY HA2 H 1 4.013 0.020 . 2 . . . . 3 GLY HA2 . 17152 1
9 . 1 1 3 3 GLY HA3 H 1 4.004 0.020 . 2 . . . . 3 GLY HA3 . 17152 1
10 . 1 1 4 4 ARG H H 1 8.454 0.020 . 1 . . . . 4 ARG H . 17152 1
11 . 1 1 4 4 ARG HA H 1 4.350 0.020 . 1 . . . . 4 ARG HA . 17152 1
12 . 1 1 4 4 ARG HB2 H 1 1.794 0.020 . 2 . . . . 4 ARG HB2 . 17152 1
13 . 1 1 4 4 ARG HB3 H 1 1.885 0.020 . 2 . . . . 4 ARG HB3 . 17152 1
14 . 1 1 4 4 ARG HD2 H 1 3.205 0.020 . 1 . . . . 4 ARG QD . 17152 1
15 . 1 1 4 4 ARG HD3 H 1 3.205 0.020 . 1 . . . . 4 ARG QD . 17152 1
16 . 1 1 4 4 ARG HG2 H 1 1.698 0.020 . 2 . . . . 4 ARG HG2 . 17152 1
17 . 1 1 4 4 ARG HG3 H 1 1.667 0.020 . 2 . . . . 4 ARG HG3 . 17152 1
18 . 1 1 5 5 GLY H H 1 8.603 0.020 . 1 . . . . 5 GLY H . 17152 1
19 . 1 1 5 5 GLY HA2 H 1 4.055 0.020 . 2 . . . . 5 GLY HA2 . 17152 1
20 . 1 1 5 5 GLY HA3 H 1 4.006 0.020 . 2 . . . . 5 GLY HA3 . 17152 1
21 . 1 1 6 6 SER H H 1 8.449 0.020 . 1 . . . . 6 SER H . 17152 1
22 . 1 1 6 6 SER HA H 1 4.489 0.020 . 1 . . . . 6 SER HA . 17152 1
23 . 1 1 6 6 SER HB2 H 1 4.279 0.020 . 1 . . . . 6 SER HB2 . 17152 1
24 . 1 1 6 6 SER HB3 H 1 4.039 0.020 . 1 . . . . 6 SER HB3 . 17152 1
25 . 1 1 7 7 CYS H H 1 9.917 0.020 . 1 . . . . 7 CYS H . 17152 1
26 . 1 1 7 7 CYS HA H 1 4.458 0.020 . 1 . . . . 7 CYS HA . 17152 1
27 . 1 1 7 7 CYS HB2 H 1 3.321 0.020 . 1 . . . . 7 CYS HB2 . 17152 1
28 . 1 1 7 7 CYS HB3 H 1 2.849 0.020 . 1 . . . . 7 CYS HB3 . 17152 1
29 . 1 1 8 8 ARG H H 1 9.001 0.020 . 1 . . . . 8 ARG H . 17152 1
30 . 1 1 8 8 ARG HA H 1 3.767 0.020 . 1 . . . . 8 ARG HA . 17152 1
31 . 1 1 8 8 ARG HB2 H 1 1.834 0.020 . 1 . . . . 8 ARG HB2 . 17152 1
32 . 1 1 8 8 ARG HB3 H 1 1.788 0.020 . 1 . . . . 8 ARG HB3 . 17152 1
33 . 1 1 8 8 ARG HD2 H 1 3.214 0.020 . 1 . . . . 8 ARG QD . 17152 1
34 . 1 1 8 8 ARG HD3 H 1 3.214 0.020 . 1 . . . . 8 ARG QD . 17152 1
35 . 1 1 8 8 ARG HE H 1 7.399 0.020 . 1 . . . . 8 ARG HE . 17152 1
36 . 1 1 8 8 ARG HG2 H 1 1.572 0.020 . 1 . . . . 8 ARG QG . 17152 1
37 . 1 1 8 8 ARG HG3 H 1 1.572 0.020 . 1 . . . . 8 ARG QG . 17152 1
38 . 1 1 9 9 SER H H 1 8.157 0.020 . 1 . . . . 9 SER H . 17152 1
39 . 1 1 9 9 SER HA H 1 4.151 0.020 . 1 . . . . 9 SER HA . 17152 1
40 . 1 1 9 9 SER HB2 H 1 3.944 0.020 . 1 . . . . 9 SER QB . 17152 1
41 . 1 1 9 9 SER HB3 H 1 3.944 0.020 . 1 . . . . 9 SER QB . 17152 1
42 . 1 1 10 10 GLN H H 1 8.341 0.020 . 1 . . . . 10 GLN H . 17152 1
43 . 1 1 10 10 GLN HA H 1 4.077 0.020 . 1 . . . . 10 GLN HA . 17152 1
44 . 1 1 10 10 GLN HB2 H 1 2.217 0.020 . 1 . . . . 10 GLN HB2 . 17152 1
45 . 1 1 10 10 GLN HB3 H 1 2.132 0.020 . 1 . . . . 10 GLN HB3 . 17152 1
46 . 1 1 10 10 GLN HE21 H 1 7.175 0.020 . 1 . . . . 10 GLN HE21 . 17152 1
47 . 1 1 10 10 GLN HE22 H 1 6.847 0.020 . 1 . . . . 10 GLN HE22 . 17152 1
48 . 1 1 10 10 GLN HG2 H 1 2.503 0.020 . 1 . . . . 10 GLN HG2 . 17152 1
49 . 1 1 10 10 GLN HG3 H 1 2.366 0.020 . 1 . . . . 10 GLN HG3 . 17152 1
50 . 1 1 11 11 CYS H H 1 8.445 0.020 . 1 . . . . 11 CYS H . 17152 1
51 . 1 1 11 11 CYS HA H 1 4.408 0.020 . 1 . . . . 11 CYS HA . 17152 1
52 . 1 1 11 11 CYS HB2 H 1 3.186 0.020 . 1 . . . . 11 CYS HB2 . 17152 1
53 . 1 1 11 11 CYS HB3 H 1 2.880 0.020 . 1 . . . . 11 CYS HB3 . 17152 1
54 . 1 1 12 12 MET H H 1 8.564 0.020 . 1 . . . . 12 MET H . 17152 1
55 . 1 1 12 12 MET HA H 1 4.059 0.020 . 1 . . . . 12 MET HA . 17152 1
56 . 1 1 12 12 MET HB2 H 1 2.125 0.020 . 1 . . . . 12 MET QB . 17152 1
57 . 1 1 12 12 MET HB3 H 1 2.125 0.020 . 1 . . . . 12 MET QB . 17152 1
58 . 1 1 12 12 MET HE1 H 1 2.116 0.020 . 1 . . . . 12 MET QE . 17152 1
59 . 1 1 12 12 MET HE2 H 1 2.116 0.020 . 1 . . . . 12 MET QE . 17152 1
60 . 1 1 12 12 MET HE3 H 1 2.116 0.020 . 1 . . . . 12 MET QE . 17152 1
61 . 1 1 12 12 MET HG2 H 1 2.573 0.020 . 1 . . . . 12 MET HG2 . 17152 1
62 . 1 1 12 12 MET HG3 H 1 2.730 0.020 . 1 . . . . 12 MET HG3 . 17152 1
63 . 1 1 13 13 ARG H H 1 7.324 0.020 . 1 . . . . 13 ARG H . 17152 1
64 . 1 1 13 13 ARG HA H 1 4.233 0.020 . 1 . . . . 13 ARG HA . 17152 1
65 . 1 1 13 13 ARG HB2 H 1 1.889 0.020 . 1 . . . . 13 ARG QB . 17152 1
66 . 1 1 13 13 ARG HB3 H 1 1.889 0.020 . 1 . . . . 13 ARG QB . 17152 1
67 . 1 1 13 13 ARG HD2 H 1 3.237 0.020 . 1 . . . . 13 ARG QD . 17152 1
68 . 1 1 13 13 ARG HD3 H 1 3.237 0.020 . 1 . . . . 13 ARG QD . 17152 1
69 . 1 1 13 13 ARG HG2 H 1 1.738 0.020 . 2 . . . . 13 ARG HG2 . 17152 1
70 . 1 1 13 13 ARG HG3 H 1 1.700 0.020 . 2 . . . . 13 ARG HG3 . 17152 1
71 . 1 1 14 14 ARG H H 1 7.860 0.020 . 1 . . . . 14 ARG H . 17152 1
72 . 1 1 14 14 ARG HA H 1 3.985 0.020 . 1 . . . . 14 ARG HA . 17152 1
73 . 1 1 14 14 ARG HB2 H 1 1.748 0.020 . 1 . . . . 14 ARG HB2 . 17152 1
74 . 1 1 14 14 ARG HB3 H 1 1.443 0.020 . 1 . . . . 14 ARG HB3 . 17152 1
75 . 1 1 14 14 ARG HD2 H 1 3.009 0.020 . 1 . . . . 14 ARG QD . 17152 1
76 . 1 1 14 14 ARG HD3 H 1 3.009 0.020 . 1 . . . . 14 ARG QD . 17152 1
77 . 1 1 14 14 ARG HE H 1 7.122 0.020 . 1 . . . . 14 ARG HE . 17152 1
78 . 1 1 14 14 ARG HG2 H 1 1.077 0.020 . 2 . . . . 14 ARG HG2 . 17152 1
79 . 1 1 14 14 ARG HG3 H 1 0.937 0.020 . 2 . . . . 14 ARG HG3 . 17152 1
80 . 1 1 15 15 HIS H H 1 7.554 0.020 . 1 . . . . 15 HIS H . 17152 1
81 . 1 1 15 15 HIS HA H 1 5.015 0.020 . 1 . . . . 15 HIS HA . 17152 1
82 . 1 1 15 15 HIS HB2 H 1 2.686 0.020 . 1 . . . . 15 HIS HB2 . 17152 1
83 . 1 1 15 15 HIS HB3 H 1 3.372 0.020 . 1 . . . . 15 HIS HB3 . 17152 1
84 . 1 1 15 15 HIS HD2 H 1 6.667 0.020 . 1 . . . . 15 HIS HD2 . 17152 1
85 . 1 1 16 16 GLU H H 1 7.192 0.020 . 1 . . . . 16 GLU H . 17152 1
86 . 1 1 16 16 GLU HA H 1 4.006 0.020 . 1 . . . . 16 GLU HA . 17152 1
87 . 1 1 16 16 GLU HB2 H 1 2.167 0.020 . 1 . . . . 16 GLU HB2 . 17152 1
88 . 1 1 16 16 GLU HB3 H 1 2.038 0.020 . 1 . . . . 16 GLU HB3 . 17152 1
89 . 1 1 16 16 GLU HG2 H 1 2.376 0.020 . 2 . . . . 16 GLU HG2 . 17152 1
90 . 1 1 16 16 GLU HG3 H 1 2.301 0.020 . 2 . . . . 16 GLU HG3 . 17152 1
91 . 1 1 17 17 ASP H H 1 8.606 0.020 . 1 . . . . 17 ASP H . 17152 1
92 . 1 1 17 17 ASP HA H 1 4.642 0.020 . 1 . . . . 17 ASP HA . 17152 1
93 . 1 1 17 17 ASP HB2 H 1 2.695 0.020 . 2 . . . . 17 ASP HB2 . 17152 1
94 . 1 1 17 17 ASP HB3 H 1 2.815 0.020 . 2 . . . . 17 ASP HB3 . 17152 1
95 . 1 1 18 18 GLU H H 1 7.311 0.020 . 1 . . . . 18 GLU H . 17152 1
96 . 1 1 18 18 GLU HA H 1 3.843 0.020 . 1 . . . . 18 GLU HA . 17152 1
97 . 1 1 18 18 GLU HB2 H 1 1.560 0.020 . 2 . . . . 18 GLU HB2 . 17152 1
98 . 1 1 18 18 GLU HB3 H 1 0.858 0.020 . 2 . . . . 18 GLU HB3 . 17152 1
99 . 1 1 18 18 GLU HG2 H 1 2.136 0.020 . 2 . . . . 18 GLU HG2 . 17152 1
100 . 1 1 18 18 GLU HG3 H 1 2.064 0.020 . 2 . . . . 18 GLU HG3 . 17152 1
101 . 1 1 19 19 PRO HA H 1 4.286 0.020 . 1 . . . . 19 PRO HA . 17152 1
102 . 1 1 19 19 PRO HB2 H 1 2.420 0.020 . 1 . . . . 19 PRO QB . 17152 1
103 . 1 1 19 19 PRO HB3 H 1 2.420 0.020 . 1 . . . . 19 PRO QB . 17152 1
104 . 1 1 19 19 PRO HD2 H 1 3.566 0.020 . 1 . . . . 19 PRO HD2 . 17152 1
105 . 1 1 19 19 PRO HD3 H 1 3.381 0.020 . 1 . . . . 19 PRO HD3 . 17152 1
106 . 1 1 19 19 PRO HG2 H 1 2.147 0.020 . 1 . . . . 19 PRO HG2 . 17152 1
107 . 1 1 19 19 PRO HG3 H 1 2.208 0.020 . 1 . . . . 19 PRO HG3 . 17152 1
108 . 1 1 20 20 TRP H H 1 7.244 0.020 . 1 . . . . 20 TRP H . 17152 1
109 . 1 1 20 20 TRP HA H 1 4.678 0.020 . 1 . . . . 20 TRP HA . 17152 1
110 . 1 1 20 20 TRP HB2 H 1 3.435 0.020 . 1 . . . . 20 TRP HB2 . 17152 1
111 . 1 1 20 20 TRP HB3 H 1 3.522 0.020 . 1 . . . . 20 TRP HB3 . 17152 1
112 . 1 1 20 20 TRP HD1 H 1 7.295 0.020 . 1 . . . . 20 TRP HD1 . 17152 1
113 . 1 1 20 20 TRP HE1 H 1 10.605 0.020 . 1 . . . . 20 TRP HE1 . 17152 1
114 . 1 1 20 20 TRP HE3 H 1 7.721 0.020 . 1 . . . . 20 TRP HE3 . 17152 1
115 . 1 1 20 20 TRP HH2 H 1 7.441 0.020 . 1 . . . . 20 TRP HH2 . 17152 1
116 . 1 1 20 20 TRP HZ2 H 1 7.651 0.020 . 1 . . . . 20 TRP HZ2 . 17152 1
117 . 1 1 20 20 TRP HZ3 H 1 7.360 0.020 . 1 . . . . 20 TRP HZ3 . 17152 1
118 . 1 1 21 21 ARG H H 1 7.626 0.020 . 1 . . . . 21 ARG H . 17152 1
119 . 1 1 21 21 ARG HA H 1 4.089 0.020 . 1 . . . . 21 ARG HA . 17152 1
120 . 1 1 21 21 ARG HB2 H 1 0.938 0.020 . 1 . . . . 21 ARG HB2 . 17152 1
121 . 1 1 21 21 ARG HB3 H 1 1.050 0.020 . 1 . . . . 21 ARG HB3 . 17152 1
122 . 1 1 21 21 ARG HD2 H 1 2.902 0.020 . 2 . . . . 21 ARG HD2 . 17152 1
123 . 1 1 21 21 ARG HD3 H 1 2.743 0.020 . 2 . . . . 21 ARG HD3 . 17152 1
124 . 1 1 21 21 ARG HE H 1 7.167 0.020 . 1 . . . . 21 ARG HE . 17152 1
125 . 1 1 21 21 ARG HG2 H 1 0.737 0.020 . 1 . . . . 21 ARG HG2 . 17152 1
126 . 1 1 21 21 ARG HG3 H 1 0.816 0.020 . 1 . . . . 21 ARG HG3 . 17152 1
127 . 1 1 22 22 VAL H H 1 7.414 0.020 . 1 . . . . 22 VAL H . 17152 1
128 . 1 1 22 22 VAL HA H 1 3.292 0.020 . 1 . . . . 22 VAL HA . 17152 1
129 . 1 1 22 22 VAL HB H 1 2.203 0.020 . 1 . . . . 22 VAL HB . 17152 1
130 . 1 1 22 22 VAL HG11 H 1 0.895 0.020 . 1 . . . . 22 VAL QG1 . 17152 1
131 . 1 1 22 22 VAL HG12 H 1 0.895 0.020 . 1 . . . . 22 VAL QG1 . 17152 1
132 . 1 1 22 22 VAL HG13 H 1 0.895 0.020 . 1 . . . . 22 VAL QG1 . 17152 1
133 . 1 1 22 22 VAL HG21 H 1 1.107 0.020 . 1 . . . . 22 VAL QG2 . 17152 1
134 . 1 1 22 22 VAL HG22 H 1 1.107 0.020 . 1 . . . . 22 VAL QG2 . 17152 1
135 . 1 1 22 22 VAL HG23 H 1 1.107 0.020 . 1 . . . . 22 VAL QG2 . 17152 1
136 . 1 1 23 23 GLN H H 1 8.638 0.020 . 1 . . . . 23 GLN H . 17152 1
137 . 1 1 23 23 GLN HA H 1 4.006 0.020 . 1 . . . . 23 GLN HA . 17152 1
138 . 1 1 23 23 GLN HB2 H 1 2.204 0.020 . 1 . . . . 23 GLN HB2 . 17152 1
139 . 1 1 23 23 GLN HB3 H 1 2.157 0.020 . 1 . . . . 23 GLN HB3 . 17152 1
140 . 1 1 23 23 GLN HE21 H 1 7.572 0.020 . 1 . . . . 23 GLN HE21 . 17152 1
141 . 1 1 23 23 GLN HE22 H 1 6.915 0.020 . 1 . . . . 23 GLN HE22 . 17152 1
142 . 1 1 23 23 GLN HG2 H 1 2.472 0.020 . 1 . . . . 23 GLN QG . 17152 1
143 . 1 1 23 23 GLN HG3 H 1 2.472 0.020 . 1 . . . . 23 GLN QG . 17152 1
144 . 1 1 24 24 GLU H H 1 8.612 0.020 . 1 . . . . 24 GLU H . 17152 1
145 . 1 1 24 24 GLU HA H 1 4.228 0.020 . 1 . . . . 24 GLU HA . 17152 1
146 . 1 1 24 24 GLU HB2 H 1 2.107 0.020 . 1 . . . . 24 GLU HB2 . 17152 1
147 . 1 1 24 24 GLU HB3 H 1 1.979 0.020 . 1 . . . . 24 GLU HB3 . 17152 1
148 . 1 1 24 24 GLU HG2 H 1 2.325 0.020 . 1 . . . . 24 GLU QG . 17152 1
149 . 1 1 24 24 GLU HG3 H 1 2.325 0.020 . 1 . . . . 24 GLU QG . 17152 1
150 . 1 1 25 25 CYS H H 1 7.628 0.020 . 1 . . . . 25 CYS H . 17152 1
151 . 1 1 25 25 CYS HA H 1 4.362 0.020 . 1 . . . . 25 CYS HA . 17152 1
152 . 1 1 25 25 CYS HB2 H 1 3.278 0.020 . 1 . . . . 25 CYS HB2 . 17152 1
153 . 1 1 25 25 CYS HB3 H 1 3.674 0.020 . 1 . . . . 25 CYS HB3 . 17152 1
154 . 1 1 26 26 VAL H H 1 9.104 0.020 . 1 . . . . 26 VAL H . 17152 1
155 . 1 1 26 26 VAL HA H 1 3.367 0.020 . 1 . . . . 26 VAL HA . 17152 1
156 . 1 1 26 26 VAL HB H 1 2.262 0.020 . 1 . . . . 26 VAL HB . 17152 1
157 . 1 1 26 26 VAL HG11 H 1 0.918 0.020 . 1 . . . . 26 VAL QG1 . 17152 1
158 . 1 1 26 26 VAL HG12 H 1 0.918 0.020 . 1 . . . . 26 VAL QG1 . 17152 1
159 . 1 1 26 26 VAL HG13 H 1 0.918 0.020 . 1 . . . . 26 VAL QG1 . 17152 1
160 . 1 1 26 26 VAL HG21 H 1 0.979 0.020 . 1 . . . . 26 VAL QG2 . 17152 1
161 . 1 1 26 26 VAL HG22 H 1 0.979 0.020 . 1 . . . . 26 VAL QG2 . 17152 1
162 . 1 1 26 26 VAL HG23 H 1 0.979 0.020 . 1 . . . . 26 VAL QG2 . 17152 1
163 . 1 1 27 27 SER H H 1 8.301 0.020 . 1 . . . . 27 SER H . 17152 1
164 . 1 1 27 27 SER HA H 1 4.203 0.020 . 1 . . . . 27 SER HA . 17152 1
165 . 1 1 27 27 SER HB2 H 1 4.070 0.020 . 1 . . . . 27 SER QB . 17152 1
166 . 1 1 27 27 SER HB3 H 1 4.070 0.020 . 1 . . . . 27 SER QB . 17152 1
167 . 1 1 28 28 GLN H H 1 8.218 0.020 . 1 . . . . 28 GLN H . 17152 1
168 . 1 1 28 28 GLN HA H 1 4.107 0.020 . 1 . . . . 28 GLN HA . 17152 1
169 . 1 1 28 28 GLN HB2 H 1 2.187 0.020 . 1 . . . . 28 GLN QB . 17152 1
170 . 1 1 28 28 GLN HB3 H 1 2.187 0.020 . 1 . . . . 28 GLN QB . 17152 1
171 . 1 1 28 28 GLN HE21 H 1 7.757 0.020 . 1 . . . . 28 GLN HE21 . 17152 1
172 . 1 1 28 28 GLN HE22 H 1 6.890 0.020 . 1 . . . . 28 GLN HE22 . 17152 1
173 . 1 1 28 28 GLN HG2 H 1 2.645 0.020 . 2 . . . . 28 GLN HG2 . 17152 1
174 . 1 1 28 28 GLN HG3 H 1 2.495 0.020 . 2 . . . . 28 GLN HG3 . 17152 1
175 . 1 1 29 29 CYS H H 1 8.419 0.020 . 1 . . . . 29 CYS H . 17152 1
176 . 1 1 29 29 CYS HA H 1 4.279 0.020 . 1 . . . . 29 CYS HA . 17152 1
177 . 1 1 29 29 CYS HB2 H 1 3.293 0.020 . 1 . . . . 29 CYS HB2 . 17152 1
178 . 1 1 29 29 CYS HB3 H 1 3.335 0.020 . 1 . . . . 29 CYS HB3 . 17152 1
179 . 1 1 30 30 ARG H H 1 8.886 0.020 . 1 . . . . 30 ARG H . 17152 1
180 . 1 1 30 30 ARG HA H 1 4.074 0.020 . 1 . . . . 30 ARG HA . 17152 1
181 . 1 1 30 30 ARG HB2 H 1 1.959 0.020 . 1 . . . . 30 ARG HB2 . 17152 1
182 . 1 1 30 30 ARG HB3 H 1 1.903 0.020 . 1 . . . . 30 ARG HB3 . 17152 1
183 . 1 1 30 30 ARG HD2 H 1 3.140 0.020 . 1 . . . . 30 ARG HD2 . 17152 1
184 . 1 1 30 30 ARG HD3 H 1 3.204 0.020 . 1 . . . . 30 ARG HD3 . 17152 1
185 . 1 1 30 30 ARG HE H 1 7.243 0.020 . 1 . . . . 30 ARG HE . 17152 1
186 . 1 1 30 30 ARG HG2 H 1 1.676 0.020 . 1 . . . . 30 ARG QG . 17152 1
187 . 1 1 30 30 ARG HG3 H 1 1.676 0.020 . 1 . . . . 30 ARG QG . 17152 1
188 . 1 1 31 31 ARG H H 1 7.796 0.020 . 1 . . . . 31 ARG H . 17152 1
189 . 1 1 31 31 ARG HA H 1 4.182 0.020 . 1 . . . . 31 ARG HA . 17152 1
190 . 1 1 31 31 ARG HB2 H 1 2.013 0.020 . 1 . . . . 31 ARG QB . 17152 1
191 . 1 1 31 31 ARG HB3 H 1 2.013 0.020 . 1 . . . . 31 ARG QB . 17152 1
192 . 1 1 31 31 ARG HD2 H 1 3.270 0.020 . 1 . . . . 31 ARG QD . 17152 1
193 . 1 1 31 31 ARG HD3 H 1 3.270 0.020 . 1 . . . . 31 ARG QD . 17152 1
194 . 1 1 31 31 ARG HE H 1 7.232 0.020 . 1 . . . . 31 ARG HE . 17152 1
195 . 1 1 31 31 ARG HG2 H 1 1.847 0.020 . 1 . . . . 31 ARG HG2 . 17152 1
196 . 1 1 31 31 ARG HG3 H 1 1.727 0.020 . 1 . . . . 31 ARG HG3 . 17152 1
197 . 1 1 32 32 ARG H H 1 7.815 0.020 . 1 . . . . 32 ARG H . 17152 1
198 . 1 1 32 32 ARG HA H 1 4.298 0.020 . 1 . . . . 32 ARG HA . 17152 1
199 . 1 1 32 32 ARG HB2 H 1 2.025 0.020 . 1 . . . . 32 ARG QB . 17152 1
200 . 1 1 32 32 ARG HB3 H 1 2.025 0.020 . 1 . . . . 32 ARG QB . 17152 1
201 . 1 1 32 32 ARG HD2 H 1 3.269 0.020 . 1 . . . . 32 ARG QD . 17152 1
202 . 1 1 32 32 ARG HD3 H 1 3.269 0.020 . 1 . . . . 32 ARG QD . 17152 1
203 . 1 1 32 32 ARG HE H 1 7.317 0.020 . 1 . . . . 32 ARG HE . 17152 1
204 . 1 1 32 32 ARG HG2 H 1 1.847 0.020 . 1 . . . . 32 ARG HG2 . 17152 1
205 . 1 1 32 32 ARG HG3 H 1 1.745 0.020 . 1 . . . . 32 ARG HG3 . 17152 1
206 . 1 1 33 33 ARG H H 1 8.066 0.020 . 1 . . . . 33 ARG H . 17152 1
207 . 1 1 33 33 ARG HA H 1 4.420 0.020 . 1 . . . . 33 ARG HA . 17152 1
208 . 1 1 33 33 ARG HB2 H 1 2.019 0.020 . 1 . . . . 33 ARG HB2 . 17152 1
209 . 1 1 33 33 ARG HB3 H 1 1.965 0.020 . 1 . . . . 33 ARG HB3 . 17152 1
210 . 1 1 33 33 ARG HD2 H 1 3.208 0.020 . 1 . . . . 33 ARG QD . 17152 1
211 . 1 1 33 33 ARG HD3 H 1 3.208 0.020 . 1 . . . . 33 ARG QD . 17152 1
212 . 1 1 33 33 ARG HE H 1 7.163 0.020 . 1 . . . . 33 ARG HE . 17152 1
213 . 1 1 33 33 ARG HG2 H 1 1.721 0.020 . 2 . . . . 33 ARG HG2 . 17152 1
214 . 1 1 33 33 ARG HG3 H 1 1.876 0.020 . 2 . . . . 33 ARG HG3 . 17152 1
215 . 1 1 34 34 GLY H H 1 8.257 0.020 . 1 . . . . 34 GLY H . 17152 1
216 . 1 1 34 34 GLY HA2 H 1 4.132 0.020 . 1 . . . . 34 GLY HA2 . 17152 1
217 . 1 1 34 34 GLY HA3 H 1 3.981 0.020 . 1 . . . . 34 GLY HA3 . 17152 1
218 . 1 1 35 35 GLY H H 1 8.381 0.020 . 1 . . . . 35 GLY H . 17152 1
219 . 1 1 35 35 GLY HA2 H 1 4.228 0.020 . 2 . . . . 35 GLY HA2 . 17152 1
220 . 1 1 35 35 GLY HA3 H 1 3.847 0.020 . 2 . . . . 35 GLY HA3 . 17152 1
221 . 1 1 36 36 GLY H H 1 8.083 0.020 . 1 . . . . 36 GLY H . 17152 1
222 . 1 1 36 36 GLY HA2 H 1 4.059 0.020 . 2 . . . . 36 GLY HA2 . 17152 1
223 . 1 1 36 36 GLY HA3 H 1 3.977 0.020 . 2 . . . . 36 GLY HA3 . 17152 1
224 . 1 1 37 37 ASP H H 1 7.977 0.020 . 1 . . . . 37 ASP H . 17152 1
225 . 1 1 37 37 ASP HA H 1 4.453 0.020 . 1 . . . . 37 ASP HA . 17152 1
226 . 1 1 37 37 ASP HB2 H 1 2.696 0.020 . 1 . . . . 37 ASP HB2 . 17152 1
227 . 1 1 37 37 ASP HB3 H 1 2.569 0.020 . 1 . . . . 37 ASP HB3 . 17152 1
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