data_15992
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15992
_Entry.Title
;
Solution structure of Vm24 synthetic scorpion toxin.
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2008-10-20
_Entry.Accession_date 2008-10-20
_Entry.Last_release_date 2012-07-19
_Entry.Original_release_date 2012-07-19
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.8.125
_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 FEDERICO 'DEL RIO-PORTILLA' N. . Sr. 15992
2 ROGELIO HERNANDEZ-LOPEZ . . Sr. 15992
3 LOURIVAL POSSANI-POSTAY . . Sr. 15992
4 GEORGINA GURROLA . . . 15992
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'ALFA/BETA SCAFFOLD' . 15992
'ALFA HELIX' . 15992
'BETA SHEET' . 15992
'SCORPION K+ TOXIN' . 15992
VM24 . 15992
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 15992
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 224 15992
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 . . 2012-07-19 2008-10-20 original author . 15992
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2K9O 'BMRB Entry Tracking System' 15992
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID 15992
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title 'Solution structure of Vm24 synthetic scorpion toxin.'
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_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 Rogelio Hernandez-Lopez . A. . 15992 1
2 Federico 'del Rio-Portilla' . . . 15992 1
3 Lourival Possani . D. . 15992 1
4 Georgina Gurrola-Briones . . . 15992 1
5 Ricardo 'Rodriguez de la Vega' . C. . 15992 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15992
_Assembly.ID 1
_Assembly.Name Vm24
_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 VM24 1 $Vm24 A . yes native no no . . . 15992 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 6 6 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 15992 1
2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 15992 1
3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 15992 1
4 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 15992 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Vm24
_Entity.Sf_category entity
_Entity.Sf_framecode Vm24
_Entity.Entry_ID 15992
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Vm24
_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
;
AAAISCVGSPECPPKCRAQG
CKNGKCMNRKCKCYYC
;
_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 36
_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 3879.684
_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 2K9O . "Solution Structure Of Vm24 Synthetic Scorpion Toxin" . . . . . 100.00 36 100.00 100.00 4.98e-15 . . . . 15992 1
2 no SP P0DJ31 . "RecName: Full=Potassium channel toxin alpha-KTx 23.1; AltName: Full=Toxin Vm24; AltName: Full=Toxin alpha-KTx 21.1 [Vaejovis sm" . . . . . 100.00 36 100.00 100.00 4.98e-15 . . . . 15992 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 0 ALA . 15992 1
2 1 ALA . 15992 1
3 2 ALA . 15992 1
4 3 ILE . 15992 1
5 4 SER . 15992 1
6 5 CYS . 15992 1
7 6 VAL . 15992 1
8 7 GLY . 15992 1
9 8 SER . 15992 1
10 9 PRO . 15992 1
11 10 GLU . 15992 1
12 11 CYS . 15992 1
13 12 PRO . 15992 1
14 13 PRO . 15992 1
15 14 LYS . 15992 1
16 15 CYS . 15992 1
17 16 ARG . 15992 1
18 17 ALA . 15992 1
19 18 GLN . 15992 1
20 19 GLY . 15992 1
21 20 CYS . 15992 1
22 21 LYS . 15992 1
23 22 ASN . 15992 1
24 23 GLY . 15992 1
25 24 LYS . 15992 1
26 25 CYS . 15992 1
27 26 MET . 15992 1
28 27 ASN . 15992 1
29 28 ARG . 15992 1
30 29 LYS . 15992 1
31 30 CYS . 15992 1
32 31 LYS . 15992 1
33 32 CYS . 15992 1
34 33 TYR . 15992 1
35 34 TYR . 15992 1
36 35 CYS . 15992 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
. ALA 1 1 15992 1
. ALA 2 2 15992 1
. ALA 3 3 15992 1
. ILE 4 4 15992 1
. SER 5 5 15992 1
. CYS 6 6 15992 1
. VAL 7 7 15992 1
. GLY 8 8 15992 1
. SER 9 9 15992 1
. PRO 10 10 15992 1
. GLU 11 11 15992 1
. CYS 12 12 15992 1
. PRO 13 13 15992 1
. PRO 14 14 15992 1
. LYS 15 15 15992 1
. CYS 16 16 15992 1
. ARG 17 17 15992 1
. ALA 18 18 15992 1
. GLN 19 19 15992 1
. GLY 20 20 15992 1
. CYS 21 21 15992 1
. LYS 22 22 15992 1
. ASN 23 23 15992 1
. GLY 24 24 15992 1
. LYS 25 25 15992 1
. CYS 26 26 15992 1
. MET 27 27 15992 1
. ASN 28 28 15992 1
. ARG 29 29 15992 1
. LYS 30 30 15992 1
. CYS 31 31 15992 1
. LYS 32 32 15992 1
. CYS 33 33 15992 1
. TYR 34 34 15992 1
. TYR 35 35 15992 1
. CYS 36 36 15992 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 15992
_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 $Vm24 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Based on scorpion toxins after analysis of docking' . . 15992 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 15992
_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 $Vm24 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'PEPTIDE OBTAINED FROM SYNTHESIS AFTER MOLECULAR DYNAMIC STUDIES.' . . 15992 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 15992
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.3 mL 5 mg'
_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 Vm24 'natural abundance' . . 1 $Vm24 . . 1.2 . . mM 0.2 . . . 15992 1
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15992 1
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 15992 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 15992
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.7 mL, 5 mg, Cold probe.'
_Sample.Aggregate_sample_number 2
_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 Vm24 'natural abundance' . . 1 $Vm24 . . 1.2 . . mM 0.2 . . . 15992 2
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15992 2
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 15992 2
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 15992
_Sample_condition_list.ID 1
_Sample_condition_list.Details 'These samples usually do not need a specific media to be structured'
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 6.5 . pH 15992 1
pressure 1 . atm 15992 1
temperature 297 . K 15992 1
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 15992
_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
'P.GUNTERT ET AL.' . . 15992 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 15992 1
refinement 15992 1
stop_
save_
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 15992
_Software.ID 2
_Software.Name AMBER
_Software.Version 9
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 15992 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'geometry optimization' 15992 2
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 15992
_Software.ID 3
_Software.Name XEASY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bartels et al.' . . 15992 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 15992 3
'peak picking' 15992 3
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 15992
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 15992
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Unity
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 15992
_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 Varian INOVA . 600 . . . 15992 1
2 spectrometer_2 Varian Unity . 500 . . . 15992 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 15992
_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 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15992 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15992 1
3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15992 1
4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15992 1
5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15992 1
6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15992 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 15992
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details 'Referenced with DSS'
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 1.000000000 . . . . . . . . . 15992 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 15992
_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 0.02
_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 'Diference between all chemical shift for it's type.'
_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 NOESY . . . 15992 1
stop_
loop_
_Systematic_chem_shift_offset.Type
_Systematic_chem_shift_offset.Atom_type
_Systematic_chem_shift_offset.Atom_isotope_number
_Systematic_chem_shift_offset.Val
_Systematic_chem_shift_offset.Val_err
_Systematic_chem_shift_offset.Entry_ID
_Systematic_chem_shift_offset.Assigned_chem_shift_list_ID
'TROSY offset' 'amide protons' 1 0 . 15992 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
3 $XEASY . . 15992 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 ALA H H 1 8.621 0.020 . 1 . . . . 2 ALA H . 15992 1
2 . 1 1 2 2 ALA HA H 1 4.358 0.020 . 1 . . . . 2 ALA HA . 15992 1
3 . 1 1 2 2 ALA HB1 H 1 1.405 0.020 . 1 . . . . 2 ALA HB . 15992 1
4 . 1 1 2 2 ALA HB2 H 1 1.405 0.020 . 1 . . . . 2 ALA HB . 15992 1
5 . 1 1 2 2 ALA HB3 H 1 1.405 0.020 . 1 . . . . 2 ALA HB . 15992 1
6 . 1 1 3 3 ALA H H 1 8.472 0.020 . 1 . . . . 3 ALA H . 15992 1
7 . 1 1 3 3 ALA HA H 1 4.359 0.020 . 1 . . . . 3 ALA HA . 15992 1
8 . 1 1 3 3 ALA HB1 H 1 1.402 0.020 . 1 . . . . 3 ALA HB . 15992 1
9 . 1 1 3 3 ALA HB2 H 1 1.402 0.020 . 1 . . . . 3 ALA HB . 15992 1
10 . 1 1 3 3 ALA HB3 H 1 1.402 0.020 . 1 . . . . 3 ALA HB . 15992 1
11 . 1 1 4 4 ILE H H 1 8.912 0.020 . 1 . . . . 4 ILE H . 15992 1
12 . 1 1 4 4 ILE HA H 1 4.212 0.020 . 1 . . . . 4 ILE HA . 15992 1
13 . 1 1 4 4 ILE HB H 1 1.640 0.020 . 1 . . . . 4 ILE HB . 15992 1
14 . 1 1 4 4 ILE HD11 H 1 0.796 0.020 . 1 . . . . 4 ILE HD1 . 15992 1
15 . 1 1 4 4 ILE HD12 H 1 0.796 0.020 . 1 . . . . 4 ILE HD1 . 15992 1
16 . 1 1 4 4 ILE HD13 H 1 0.796 0.020 . 1 . . . . 4 ILE HD1 . 15992 1
17 . 1 1 4 4 ILE HG12 H 1 1.077 0.020 . 2 . . . . 4 ILE HG12 . 15992 1
18 . 1 1 4 4 ILE HG13 H 1 1.615 0.020 . 2 . . . . 4 ILE HG13 . 15992 1
19 . 1 1 4 4 ILE HG21 H 1 0.934 0.020 . 1 . . . . 4 ILE HG2 . 15992 1
20 . 1 1 4 4 ILE HG22 H 1 0.934 0.020 . 1 . . . . 4 ILE HG2 . 15992 1
21 . 1 1 4 4 ILE HG23 H 1 0.934 0.020 . 1 . . . . 4 ILE HG2 . 15992 1
22 . 1 1 5 5 SER H H 1 8.547 0.020 . 1 . . . . 5 SER H . 15992 1
23 . 1 1 5 5 SER HA H 1 4.864 0.020 . 1 . . . . 5 SER HA . 15992 1
24 . 1 1 5 5 SER HB2 H 1 3.934 0.020 . 2 . . . . 5 SER QB . 15992 1
25 . 1 1 5 5 SER HB3 H 1 3.934 0.020 . 2 . . . . 5 SER QB . 15992 1
26 . 1 1 6 6 CYS H H 1 8.064 0.020 . 1 . . . . 6 CYSS H . 15992 1
27 . 1 1 6 6 CYS HA H 1 4.873 0.020 . 1 . . . . 6 CYSS HA . 15992 1
28 . 1 1 6 6 CYS HB2 H 1 3.078 0.020 . 2 . . . . 6 CYSS QB . 15992 1
29 . 1 1 6 6 CYS HB3 H 1 3.078 0.020 . 2 . . . . 6 CYSS QB . 15992 1
30 . 1 1 7 7 VAL H H 1 8.500 0.020 . 1 . . . . 7 VAL H . 15992 1
31 . 1 1 7 7 VAL HA H 1 4.215 0.020 . 1 . . . . 7 VAL HA . 15992 1
32 . 1 1 7 7 VAL HB H 1 2.156 0.020 . 1 . . . . 7 VAL HB . 15992 1
33 . 1 1 7 7 VAL HG11 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1
34 . 1 1 7 7 VAL HG12 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1
35 . 1 1 7 7 VAL HG13 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1
36 . 1 1 7 7 VAL HG21 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1
37 . 1 1 7 7 VAL HG22 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1
38 . 1 1 7 7 VAL HG23 H 1 0.979 0.020 . 2 . . . . 7 VAL QG . 15992 1
39 . 1 1 8 8 GLY H H 1 7.941 0.020 . 1 . . . . 8 GLY H . 15992 1
40 . 1 1 8 8 GLY HA2 H 1 4.443 0.020 . 2 . . . . 8 GLY HA2 . 15992 1
41 . 1 1 8 8 GLY HA3 H 1 4.075 0.020 . 2 . . . . 8 GLY HA3 . 15992 1
42 . 1 1 9 9 SER H H 1 8.793 0.020 . 1 . . . . 9 SER H . 15992 1
43 . 1 1 9 9 SER HA H 1 4.356 0.020 . 1 . . . . 9 SER HA . 15992 1
44 . 1 1 9 9 SER HB2 H 1 2.602 0.020 . 2 . . . . 9 SER QB . 15992 1
45 . 1 1 9 9 SER HB3 H 1 2.602 0.020 . 2 . . . . 9 SER QB . 15992 1
46 . 1 1 10 10 PRO HA H 1 4.456 0.020 . 1 . . . . 10 PRO HA . 15992 1
47 . 1 1 10 10 PRO HB2 H 1 1.887 0.020 . 2 . . . . 10 PRO HB2 . 15992 1
48 . 1 1 10 10 PRO HB3 H 1 2.433 0.020 . 2 . . . . 10 PRO HB3 . 15992 1
49 . 1 1 10 10 PRO HD2 H 1 3.666 0.020 . 2 . . . . 10 PRO HD2 . 15992 1
50 . 1 1 10 10 PRO HD3 H 1 3.860 0.020 . 2 . . . . 10 PRO HD3 . 15992 1
51 . 1 1 10 10 PRO HG2 H 1 2.013 0.020 . 2 . . . . 10 PRO HG2 . 15992 1
52 . 1 1 10 10 PRO HG3 H 1 2.158 0.020 . 2 . . . . 10 PRO HG3 . 15992 1
53 . 1 1 11 11 GLU H H 1 7.475 0.020 . 1 . . . . 11 GLU H . 15992 1
54 . 1 1 11 11 GLU HA H 1 4.316 0.020 . 1 . . . . 11 GLU HA . 15992 1
55 . 1 1 11 11 GLU HB2 H 1 2.247 0.020 . 2 . . . . 11 GLU HB2 . 15992 1
56 . 1 1 11 11 GLU HB3 H 1 2.153 0.020 . 2 . . . . 11 GLU HB3 . 15992 1
57 . 1 1 11 11 GLU HG2 H 1 2.623 0.020 . 2 . . . . 11 GLU HG2 . 15992 1
58 . 1 1 11 11 GLU HG3 H 1 2.394 0.020 . 2 . . . . 11 GLU HG3 . 15992 1
59 . 1 1 12 12 CYS H H 1 8.423 0.020 . 1 . . . . 12 CYSS H . 15992 1
60 . 1 1 12 12 CYS HA H 1 4.779 0.020 . 1 . . . . 12 CYSS HA . 15992 1
61 . 1 1 12 12 CYS HB2 H 1 2.808 0.020 . 2 . . . . 12 CYSS HB2 . 15992 1
62 . 1 1 12 12 CYS HB3 H 1 2.536 0.020 . 2 . . . . 12 CYSS HB3 . 15992 1
63 . 1 1 13 13 PRO HB2 H 1 2.160 0.020 . 2 . . . . 13 PRO QB . 15992 1
64 . 1 1 13 13 PRO HB3 H 1 2.160 0.020 . 2 . . . . 13 PRO QB . 15992 1
65 . 1 1 13 13 PRO HD2 H 1 4.056 0.020 . 2 . . . . 13 PRO HD2 . 15992 1
66 . 1 1 13 13 PRO HD3 H 1 3.769 0.020 . 2 . . . . 13 PRO HD3 . 15992 1
67 . 1 1 13 13 PRO HG2 H 1 2.436 0.020 . 2 . . . . 13 PRO QG . 15992 1
68 . 1 1 13 13 PRO HG3 H 1 2.436 0.020 . 2 . . . . 13 PRO QG . 15992 1
69 . 1 1 14 14 PRO HA H 1 4.309 0.020 . 1 . . . . 14 PRO HA . 15992 1
70 . 1 1 14 14 PRO HB2 H 1 2.437 0.020 . 2 . . . . 14 PRO HB2 . 15992 1
71 . 1 1 14 14 PRO HB3 H 1 1.972 0.020 . 2 . . . . 14 PRO HB3 . 15992 1
72 . 1 1 14 14 PRO HD2 H 1 3.472 0.020 . 2 . . . . 14 PRO HD2 . 15992 1
73 . 1 1 14 14 PRO HD3 H 1 3.635 0.020 . 2 . . . . 14 PRO HD3 . 15992 1
74 . 1 1 14 14 PRO HG2 H 1 2.209 0.020 . 2 . . . . 14 PRO HG2 . 15992 1
75 . 1 1 14 14 PRO HG3 H 1 2.134 0.020 . 2 . . . . 14 PRO HG3 . 15992 1
76 . 1 1 15 15 LYS H H 1 7.681 0.020 . 1 . . . . 15 LYS H . 15992 1
77 . 1 1 15 15 LYS HA H 1 3.059 0.020 . 1 . . . . 15 LYS HA . 15992 1
78 . 1 1 15 15 LYS HB2 H 1 1.737 0.020 . 2 . . . . 15 LYS QB . 15992 1
79 . 1 1 15 15 LYS HB3 H 1 1.737 0.020 . 2 . . . . 15 LYS QB . 15992 1
80 . 1 1 15 15 LYS HD2 H 1 2.016 0.020 . 2 . . . . 15 LYS HD2 . 15992 1
81 . 1 1 15 15 LYS HD3 H 1 1.952 0.020 . 2 . . . . 15 LYS HD3 . 15992 1
82 . 1 1 15 15 LYS HE2 H 1 4.216 0.020 . 2 . . . . 15 LYS QE . 15992 1
83 . 1 1 15 15 LYS HE3 H 1 4.216 0.020 . 2 . . . . 15 LYS QE . 15992 1
84 . 1 1 15 15 LYS HG2 H 1 1.637 0.020 . 2 . . . . 15 LYS HG2 . 15992 1
85 . 1 1 15 15 LYS HG3 H 1 1.543 0.020 . 2 . . . . 15 LYS HG3 . 15992 1
86 . 1 1 15 15 LYS HZ1 H 1 6.842 0.020 . 2 . . . . 15 LYS QZ . 15992 1
87 . 1 1 15 15 LYS HZ2 H 1 6.842 0.020 . 2 . . . . 15 LYS QZ . 15992 1
88 . 1 1 15 15 LYS HZ3 H 1 6.842 0.020 . 2 . . . . 15 LYS QZ . 15992 1
89 . 1 1 16 16 CYS H H 1 9.607 0.020 . 1 . . . . 16 CYSS H . 15992 1
90 . 1 1 16 16 CYS HA H 1 4.364 0.020 . 1 . . . . 16 CYSS HA . 15992 1
91 . 1 1 16 16 CYS HB2 H 1 3.043 0.020 . 2 . . . . 16 CYSS HB2 . 15992 1
92 . 1 1 16 16 CYS HB3 H 1 2.764 0.020 . 2 . . . . 16 CYSS HB3 . 15992 1
93 . 1 1 17 17 ARG H H 1 8.714 0.020 . 1 . . . . 17 ARG H . 15992 1
94 . 1 1 17 17 ARG HA H 1 4.680 0.020 . 1 . . . . 17 ARG HA . 15992 1
95 . 1 1 17 17 ARG HB2 H 1 1.920 0.020 . 2 . . . . 17 ARG QB . 15992 1
96 . 1 1 17 17 ARG HB3 H 1 1.920 0.020 . 2 . . . . 17 ARG QB . 15992 1
97 . 1 1 17 17 ARG HD2 H 1 3.278 0.020 . 2 . . . . 17 ARG HD2 . 15992 1
98 . 1 1 17 17 ARG HD3 H 1 3.145 0.020 . 2 . . . . 17 ARG HD3 . 15992 1
99 . 1 1 17 17 ARG HE H 1 7.287 0.020 . 1 . . . . 17 ARG HE . 15992 1
100 . 1 1 17 17 ARG HG2 H 1 1.761 0.020 . 2 . . . . 17 ARG QG . 15992 1
101 . 1 1 17 17 ARG HG3 H 1 1.761 0.020 . 2 . . . . 17 ARG QG . 15992 1
102 . 1 1 18 18 ALA H H 1 7.496 0.020 . 1 . . . . 18 ALA H . 15992 1
103 . 1 1 18 18 ALA HA H 1 4.356 0.020 . 1 . . . . 18 ALA HA . 15992 1
104 . 1 1 18 18 ALA HB1 H 1 1.637 0.020 . 1 . . . . 18 ALA HB . 15992 1
105 . 1 1 18 18 ALA HB2 H 1 1.637 0.020 . 1 . . . . 18 ALA HB . 15992 1
106 . 1 1 18 18 ALA HB3 H 1 1.637 0.020 . 1 . . . . 18 ALA HB . 15992 1
107 . 1 1 19 19 GLN H H 1 7.276 0.020 . 1 . . . . 19 GLN H . 15992 1
108 . 1 1 19 19 GLN HA H 1 4.634 0.020 . 1 . . . . 19 GLN HA . 15992 1
109 . 1 1 19 19 GLN HB2 H 1 2.188 0.020 . 2 . . . . 19 GLN QB . 15992 1
110 . 1 1 19 19 GLN HB3 H 1 2.188 0.020 . 2 . . . . 19 GLN QB . 15992 1
111 . 1 1 19 19 GLN HE21 H 1 6.897 0.020 . 2 . . . . 19 GLN HE21 . 15992 1
112 . 1 1 19 19 GLN HE22 H 1 6.740 0.020 . 2 . . . . 19 GLN HE22 . 15992 1
113 . 1 1 19 19 GLN HG2 H 1 2.529 0.020 . 2 . . . . 19 GLN HG2 . 15992 1
114 . 1 1 19 19 GLN HG3 H 1 2.433 0.020 . 2 . . . . 19 GLN HG3 . 15992 1
115 . 1 1 20 20 GLY H H 1 7.906 0.020 . 1 . . . . 20 GLY H . 15992 1
116 . 1 1 20 20 GLY HA2 H 1 4.342 0.020 . 2 . . . . 20 GLY HA2 . 15992 1
117 . 1 1 20 20 GLY HA3 H 1 3.894 0.020 . 2 . . . . 20 GLY HA3 . 15992 1
118 . 1 1 21 21 CYS H H 1 7.892 0.020 . 1 . . . . 21 CYSS H . 15992 1
119 . 1 1 21 21 CYS HA H 1 5.440 0.020 . 1 . . . . 21 CYSS HA . 15992 1
120 . 1 1 21 21 CYS HB2 H 1 3.290 0.020 . 2 . . . . 21 CYSS HB2 . 15992 1
121 . 1 1 21 21 CYS HB3 H 1 2.812 0.020 . 2 . . . . 21 CYSS HB3 . 15992 1
122 . 1 1 22 22 LYS H H 1 8.001 0.020 . 1 . . . . 22 LYS H . 15992 1
123 . 1 1 22 22 LYS HB2 H 1 2.055 0.020 . 2 . . . . 22 LYS HB2 . 15992 1
124 . 1 1 22 22 LYS HB3 H 1 1.967 0.020 . 2 . . . . 22 LYS HB3 . 15992 1
125 . 1 1 22 22 LYS HD2 H 1 1.828 0.020 . 2 . . . . 22 LYS QD . 15992 1
126 . 1 1 22 22 LYS HD3 H 1 1.828 0.020 . 2 . . . . 22 LYS QD . 15992 1
127 . 1 1 22 22 LYS HG2 H 1 1.595 0.020 . 2 . . . . 22 LYS QG . 15992 1
128 . 1 1 22 22 LYS HG3 H 1 1.595 0.020 . 2 . . . . 22 LYS QG . 15992 1
129 . 1 1 22 22 LYS HZ1 H 1 7.615 0.020 . 1 . . . . 22 LYS HZ1 . 15992 1
130 . 1 1 22 22 LYS HZ2 H 1 7.345 0.020 . 1 . . . . 22 LYS HZ2 . 15992 1
131 . 1 1 22 22 LYS HZ3 H 1 7.345 0.020 . 1 . . . . 22 LYS HZ2 . 15992 1
132 . 1 1 23 23 ASN H H 1 7.996 0.020 . 1 . . . . 23 ASN H . 15992 1
133 . 1 1 23 23 ASN HA H 1 4.313 0.020 . 1 . . . . 23 ASN HA . 15992 1
134 . 1 1 23 23 ASN HB2 H 1 2.624 0.020 . 2 . . . . 23 ASN HB2 . 15992 1
135 . 1 1 23 23 ASN HB3 H 1 2.485 0.020 . 2 . . . . 23 ASN HB3 . 15992 1
136 . 1 1 23 23 ASN HD21 H 1 7.620 0.020 . 2 . . . . 23 ASN HD21 . 15992 1
137 . 1 1 23 23 ASN HD22 H 1 6.983 0.020 . 2 . . . . 23 ASN HD22 . 15992 1
138 . 1 1 24 24 GLY H H 1 8.566 0.020 . 1 . . . . 24 GLY H . 15992 1
139 . 1 1 24 24 GLY HA2 H 1 5.014 0.020 . 2 . . . . 24 GLY HA2 . 15992 1
140 . 1 1 24 24 GLY HA3 H 1 4.125 0.020 . 2 . . . . 24 GLY HA3 . 15992 1
141 . 1 1 25 25 LYS H H 1 8.659 0.020 . 1 . . . . 25 LYS H . 15992 1
142 . 1 1 25 25 LYS HA H 1 4.719 0.020 . 1 . . . . 25 LYS HA . 15992 1
143 . 1 1 25 25 LYS HB2 H 1 1.968 0.020 . 2 . . . . 25 LYS HB2 . 15992 1
144 . 1 1 25 25 LYS HB3 H 1 1.883 0.020 . 2 . . . . 25 LYS HB3 . 15992 1
145 . 1 1 25 25 LYS HD2 H 1 1.406 0.020 . 2 . . . . 25 LYS QD . 15992 1
146 . 1 1 25 25 LYS HD3 H 1 1.406 0.020 . 2 . . . . 25 LYS QD . 15992 1
147 . 1 1 25 25 LYS HG2 H 1 1.546 0.020 . 2 . . . . 25 LYS QG . 15992 1
148 . 1 1 25 25 LYS HG3 H 1 1.546 0.020 . 2 . . . . 25 LYS QG . 15992 1
149 . 1 1 26 26 CYS H H 1 9.113 0.020 . 1 . . . . 26 CYSS H . 15992 1
150 . 1 1 26 26 CYS HA H 1 4.869 0.020 . 1 . . . . 26 CYSS HA . 15992 1
151 . 1 1 26 26 CYS HB2 H 1 2.951 0.020 . 2 . . . . 26 CYSS HB2 . 15992 1
152 . 1 1 26 26 CYS HB3 H 1 2.730 0.020 . 2 . . . . 26 CYSS HB3 . 15992 1
153 . 1 1 27 27 MET H H 1 9.117 0.020 . 1 . . . . 27 MET H . 15992 1
154 . 1 1 27 27 MET HA H 1 4.797 0.020 . 1 . . . . 27 MET HA . 15992 1
155 . 1 1 27 27 MET HB2 H 1 2.110 0.020 . 2 . . . . 27 MET HB2 . 15992 1
156 . 1 1 27 27 MET HB3 H 1 1.921 0.020 . 2 . . . . 27 MET HB3 . 15992 1
157 . 1 1 27 27 MET HG2 H 1 2.483 0.020 . 2 . . . . 27 MET QG . 15992 1
158 . 1 1 27 27 MET HG3 H 1 2.483 0.020 . 2 . . . . 27 MET QG . 15992 1
159 . 1 1 28 28 ASN H H 1 9.465 0.020 . 1 . . . . 28 ASN H . 15992 1
160 . 1 1 28 28 ASN HA H 1 4.357 0.020 . 1 . . . . 28 ASN HA . 15992 1
161 . 1 1 28 28 ASN HB2 H 1 3.046 0.020 . 2 . . . . 28 ASN HB2 . 15992 1
162 . 1 1 28 28 ASN HB3 H 1 2.767 0.020 . 2 . . . . 28 ASN HB3 . 15992 1
163 . 1 1 28 28 ASN HD21 H 1 7.649 0.020 . 2 . . . . 28 ASN HD21 . 15992 1
164 . 1 1 28 28 ASN HD22 H 1 6.975 0.020 . 2 . . . . 28 ASN HD22 . 15992 1
165 . 1 1 29 29 ARG H H 1 8.519 0.020 . 1 . . . . 29 ARG H . 15992 1
166 . 1 1 29 29 ARG HA H 1 3.996 0.020 . 1 . . . . 29 ARG HA . 15992 1
167 . 1 1 29 29 ARG HB2 H 1 2.300 0.020 . 2 . . . . 29 ARG HB2 . 15992 1
168 . 1 1 29 29 ARG HB3 H 1 2.206 0.020 . 2 . . . . 29 ARG HB3 . 15992 1
169 . 1 1 29 29 ARG HD2 H 1 3.286 0.020 . 2 . . . . 29 ARG QD . 15992 1
170 . 1 1 29 29 ARG HD3 H 1 3.286 0.020 . 2 . . . . 29 ARG QD . 15992 1
171 . 1 1 29 29 ARG HE H 1 7.211 0.020 . 1 . . . . 29 ARG HE . 15992 1
172 . 1 1 29 29 ARG HG2 H 1 2.998 0.020 . 2 . . . . 29 ARG HG2 . 15992 1
173 . 1 1 29 29 ARG HG3 H 1 1.639 0.020 . 2 . . . . 29 ARG HG3 . 15992 1
174 . 1 1 30 30 LYS H H 1 7.769 0.020 . 1 . . . . 30 LYS H . 15992 1
175 . 1 1 30 30 LYS HA H 1 5.288 0.020 . 1 . . . . 30 LYS HA . 15992 1
176 . 1 1 30 30 LYS HB2 H 1 1.734 0.020 . 2 . . . . 30 LYS QB . 15992 1
177 . 1 1 30 30 LYS HB3 H 1 1.734 0.020 . 2 . . . . 30 LYS QB . 15992 1
178 . 1 1 30 30 LYS HD2 H 1 1.625 0.020 . 2 . . . . 30 LYS HD2 . 15992 1
179 . 1 1 30 30 LYS HD3 H 1 1.625 0.020 . 2 . . . . 30 LYS HD3 . 15992 1
180 . 1 1 30 30 LYS HE2 H 1 3.048 0.020 . 2 . . . . 30 LYS QE . 15992 1
181 . 1 1 30 30 LYS HE3 H 1 3.048 0.020 . 2 . . . . 30 LYS QE . 15992 1
182 . 1 1 30 30 LYS HG2 H 1 1.473 0.020 . 2 . . . . 30 LYS HG2 . 15992 1
183 . 1 1 30 30 LYS HG3 H 1 1.405 0.020 . 2 . . . . 30 LYS HG3 . 15992 1
184 . 1 1 31 31 CYS H H 1 9.044 0.020 . 1 . . . . 31 CYSS H . 15992 1
185 . 1 1 31 31 CYS HA H 1 5.056 0.020 . 1 . . . . 31 CYSS HA . 15992 1
186 . 1 1 31 31 CYS HB2 H 1 2.670 0.020 . 2 . . . . 31 CYSS HB2 . 15992 1
187 . 1 1 31 31 CYS HB3 H 1 2.573 0.020 . 2 . . . . 31 CYSS HB3 . 15992 1
188 . 1 1 32 32 LYS H H 1 9.576 0.020 . 1 . . . . 32 LYS H . 15992 1
189 . 1 1 32 32 LYS HA H 1 4.550 0.020 . 1 . . . . 32 LYS HA . 15992 1
190 . 1 1 32 32 LYS HB2 H 1 1.871 0.020 . 2 . . . . 32 LYS HB2 . 15992 1
191 . 1 1 32 32 LYS HB3 H 1 1.777 0.020 . 2 . . . . 32 LYS HB3 . 15992 1
192 . 1 1 32 32 LYS HD2 H 1 1.700 0.020 . 2 . . . . 32 LYS QD . 15992 1
193 . 1 1 32 32 LYS HD3 H 1 1.700 0.020 . 2 . . . . 32 LYS QD . 15992 1
194 . 1 1 32 32 LYS HE2 H 1 2.949 0.020 . 2 . . . . 32 LYS QE . 15992 1
195 . 1 1 32 32 LYS HE3 H 1 2.949 0.020 . 2 . . . . 32 LYS QE . 15992 1
196 . 1 1 32 32 LYS HG2 H 1 1.269 0.020 . 2 . . . . 32 LYS QG . 15992 1
197 . 1 1 32 32 LYS HG3 H 1 1.269 0.020 . 2 . . . . 32 LYS QG . 15992 1
198 . 1 1 32 32 LYS HZ1 H 1 7.546 0.020 . 1 . . . . 32 LYS QZ . 15992 1
199 . 1 1 32 32 LYS HZ2 H 1 7.546 0.020 . 1 . . . . 32 LYS QZ . 15992 1
200 . 1 1 32 32 LYS HZ3 H 1 7.546 0.020 . 1 . . . . 32 LYS QZ . 15992 1
201 . 1 1 33 33 CYS H H 1 8.713 0.020 . 1 . . . . 33 CYSS H . 15992 1
202 . 1 1 33 33 CYS HA H 1 5.401 0.020 . 1 . . . . 33 CYSS HA . 15992 1
203 . 1 1 33 33 CYS HB2 H 1 2.713 0.020 . 2 . . . . 33 CYSS HB2 . 15992 1
204 . 1 1 33 33 CYS HB3 H 1 3.143 0.020 . 2 . . . . 33 CYSS HB3 . 15992 1
205 . 1 1 34 34 TYR H H 1 8.529 0.020 . 1 . . . . 34 TYR H . 15992 1
206 . 1 1 34 34 TYR HA H 1 4.728 0.020 . 1 . . . . 34 TYR HA . 15992 1
207 . 1 1 34 34 TYR HB2 H 1 2.716 0.020 . 2 . . . . 34 TYR HB2 . 15992 1
208 . 1 1 34 34 TYR HB3 H 1 2.486 0.020 . 2 . . . . 34 TYR HB3 . 15992 1
209 . 1 1 34 34 TYR HD1 H 1 6.792 0.020 . 3 . . . . 34 TYR HD . 15992 1
210 . 1 1 34 34 TYR HD2 H 1 6.792 0.020 . 3 . . . . 34 TYR HD . 15992 1
211 . 1 1 34 34 TYR HE1 H 1 6.587 0.020 . 3 . . . . 34 TYR HE . 15992 1
212 . 1 1 34 34 TYR HE2 H 1 6.587 0.020 . 3 . . . . 34 TYR HE . 15992 1
213 . 1 1 35 35 TYR H H 1 8.920 0.020 . 1 . . . . 35 TYR H . 15992 1
214 . 1 1 35 35 TYR HA H 1 4.360 0.020 . 1 . . . . 35 TYR HA . 15992 1
215 . 1 1 35 35 TYR HB2 H 1 3.246 0.020 . 2 . . . . 35 TYR QB . 15992 1
216 . 1 1 35 35 TYR HB3 H 1 3.246 0.020 . 2 . . . . 35 TYR QB . 15992 1
217 . 1 1 35 35 TYR HD1 H 1 7.141 0.020 . 3 . . . . 35 TYR HD . 15992 1
218 . 1 1 35 35 TYR HD2 H 1 7.141 0.020 . 3 . . . . 35 TYR HD . 15992 1
219 . 1 1 35 35 TYR HE1 H 1 6.945 0.020 . 3 . . . . 35 TYR HE . 15992 1
220 . 1 1 35 35 TYR HE2 H 1 6.945 0.020 . 3 . . . . 35 TYR HE . 15992 1
221 . 1 1 36 36 CYS H H 1 8.719 0.020 . 1 . . . . 36 CYSS H . 15992 1
222 . 1 1 36 36 CYS HA H 1 4.962 0.020 . 1 . . . . 36 CYSS HA . 15992 1
223 . 1 1 36 36 CYS HB2 H 1 3.278 0.020 . 2 . . . . 36 CYSS HB2 . 15992 1
224 . 1 1 36 36 CYS HB3 H 1 2.996 0.020 . 2 . . . . 36 CYSS HB3 . 15992 1
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