data_52321
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52321
_Entry.Title
;
Poecitoxin-1a from Poecilotheria subfusca spider
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-02-16
_Entry.Accession_date 2024-02-16
_Entry.Last_release_date 2024-02-21
_Entry.Original_release_date 2024-02-21
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID 1
_Entry.Generated_software_label $software_1
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_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.ORCID
_Entry_author.Entry_ID
1 Michael Kurz . . . . 52321
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52321
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 220 52321
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 . . 2025-03-19 . original BMRB . 52321
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52321
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Poecitoxin-1a from Poecilotheria subfusca spider, a new potent peptide blocker of the human Cav1.2 channel subtype
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Not known'
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Tania Goncalves . C. . . 52321 1
2 Michel 'De Waard' . . . . 52321 1
3 Michael Kurz . . . . 52321 1
4 Stephan 'De Waard' . . . . 52321 1
5 Camille Sanson . . . . 52321 1
6 Jerome Montnach . . . . 52321 1
7 Francoise Chesney . . . . 52321 1
8 Remy Beroud . . . . 52321 1
9 Denis Servent . . . . 52321 1
10 Michel Partiseti . . . . 52321 1
11 Jean-Marie Chambard . . . . 52321 1
12 Evelyne Benoit . . . . 52321 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'ICK spider toxin, CaV1.2 channel subtype' 52321 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52321
_Assembly.ID 1
_Assembly.Name Poecitoxin-1a
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds yes
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_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 Poecitoxin-1a 1 $entity_1 . . yes native no no . . . 52321 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_asym_ID_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_asym_ID_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 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 52321 1
2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 52321 1
3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 52321 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52321
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
ECRQMFGGCTKDSECCAHLG
CRTKWPYYCAWDGTV
;
_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 35
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
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 . GLU . 52321 1
2 . CYS . 52321 1
3 . ARG . 52321 1
4 . GLN . 52321 1
5 . MET . 52321 1
6 . PHE . 52321 1
7 . GLY . 52321 1
8 . GLY . 52321 1
9 . CYS . 52321 1
10 . THR . 52321 1
11 . LYS . 52321 1
12 . ASP . 52321 1
13 . SER . 52321 1
14 . GLU . 52321 1
15 . CYS . 52321 1
16 . CYS . 52321 1
17 . ALA . 52321 1
18 . HIS . 52321 1
19 . LEU . 52321 1
20 . GLY . 52321 1
21 . CYS . 52321 1
22 . ARG . 52321 1
23 . THR . 52321 1
24 . LYS . 52321 1
25 . TRP . 52321 1
26 . PRO . 52321 1
27 . TYR . 52321 1
28 . TYR . 52321 1
29 . CYS . 52321 1
30 . ALA . 52321 1
31 . TRP . 52321 1
32 . ASP . 52321 1
33 . GLY . 52321 1
34 . THR . 52321 1
35 . VAL . 52321 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
. GLU 1 1 52321 1
. CYS 2 2 52321 1
. ARG 3 3 52321 1
. GLN 4 4 52321 1
. MET 5 5 52321 1
. PHE 6 6 52321 1
. GLY 7 7 52321 1
. GLY 8 8 52321 1
. CYS 9 9 52321 1
. THR 10 10 52321 1
. LYS 11 11 52321 1
. ASP 12 12 52321 1
. SER 13 13 52321 1
. GLU 14 14 52321 1
. CYS 15 15 52321 1
. CYS 16 16 52321 1
. ALA 17 17 52321 1
. HIS 18 18 52321 1
. LEU 19 19 52321 1
. GLY 20 20 52321 1
. CYS 21 21 52321 1
. ARG 22 22 52321 1
. THR 23 23 52321 1
. LYS 24 24 52321 1
. TRP 25 25 52321 1
. PRO 26 26 52321 1
. TYR 27 27 52321 1
. TYR 28 28 52321 1
. CYS 29 29 52321 1
. ALA 30 30 52321 1
. TRP 31 31 52321 1
. ASP 32 32 52321 1
. GLY 33 33 52321 1
. THR 34 34 52321 1
. VAL 35 35 52321 1
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 52321
_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.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.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 2053140 'spider venom' . 'Poecilotheria subfusca' 'Poecilotheria subfusca' . . Eukaryota Metazoa Poecilotheria subfusca . . . . . . . . . . . . 'spider venom' 52321 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 52321
_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_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.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 52321 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52321
_Sample.ID 1
_Sample.Name Poecitoxin-1a
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Poecitoxin-1a 'natural abundance' . . 1 $entity_1 . . 1.25 . . mM . . . . 52321 1
2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52321 1
3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52321 1
4 'sodium acetate' '[U-100% 2H]' . . . . . . 100 . . mM . . . . 52321 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 52321
_Sample_condition_list.ID 1
_Sample_condition_list.Name Poecitoxin-1a
_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' 0.1 . M 52321 1
pH 5.0 . pH 52321 1
pressure 1 . atm 52321 1
temperature 307 . K 52321 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52321
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52321 1
'structure solution' . 52321 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 52321
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'AVANCE 700'
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 52321
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52321 1
2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52321 1
3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52321 1
4 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52321 1
5 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52321 1
6 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52321 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 52321
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name sodium-3-(Trimethylsilyl)propionate-2,2,3,3-d4
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52321 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_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 52321
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name Poecitoxin-1a_chem_shifts
_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 $chem_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-15N HSQC' . . . 52321 1
4 '2D 1H-1H TOCSY' . . . 52321 1
5 '2D DQF-COSY' . . . 52321 1
6 '2D 1H-1H NOESY' . . . 52321 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
1 $software_1 . . 52321 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 GLU HA H 1 4.16 0.01 . 1 . . . . . 1 GLU HA . 52321 1
2 . 1 . 1 1 1 GLU HB2 H 1 2.19 0.01 . 2 . . . . . 1 GLU HB2 . 52321 1
3 . 1 . 1 1 1 GLU HB3 H 1 2.15 0.01 . 2 . . . . . 1 GLU HB3 . 52321 1
4 . 1 . 1 1 1 GLU HG2 H 1 2.46 0.01 . 1 . . . . . 1 GLU HG2 . 52321 1
5 . 1 . 1 1 1 GLU HG3 H 1 2.46 0.01 . 1 . . . . . 1 GLU HG3 . 52321 1
6 . 1 . 1 2 2 CYS H H 1 8.765 0.01 . 1 . . . . . 2 CYS H . 52321 1
7 . 1 . 1 2 2 CYS HA H 1 4.73 0.01 . 1 . . . . . 2 CYS HA . 52321 1
8 . 1 . 1 2 2 CYS HB2 H 1 3.17 0.01 . 2 . . . . . 2 CYS HB2 . 52321 1
9 . 1 . 1 2 2 CYS HB3 H 1 2.86 0.01 . 2 . . . . . 2 CYS HB3 . 52321 1
10 . 1 . 1 3 3 ARG H H 1 9.14 0.01 . 1 . . . . . 3 ARG H . 52321 1
11 . 1 . 1 3 3 ARG HA H 1 4.51 0.01 . 1 . . . . . 3 ARG HA . 52321 1
12 . 1 . 1 3 3 ARG HB2 H 1 2.08 0.01 . 1 . . . . . 3 ARG HB2 . 52321 1
13 . 1 . 1 3 3 ARG HB3 H 1 2.08 0.01 . 1 . . . . . 3 ARG HB3 . 52321 1
14 . 1 . 1 3 3 ARG HG2 H 1 1.79 0.01 . 2 . . . . . 3 ARG HG2 . 52321 1
15 . 1 . 1 3 3 ARG HG3 H 1 1.96 0.01 . 2 . . . . . 3 ARG HG3 . 52321 1
16 . 1 . 1 3 3 ARG HD2 H 1 3.26 0.01 . 2 . . . . . 3 ARG HD2 . 52321 1
17 . 1 . 1 3 3 ARG HD3 H 1 3.34 0.01 . 2 . . . . . 3 ARG HD3 . 52321 1
18 . 1 . 1 3 3 ARG HE H 1 7.27 0.01 . 1 . . . . . 3 ARG HE . 52321 1
19 . 1 . 1 4 4 GLN H H 1 8.23 0.01 . 1 . . . . . 4 GLN H . 52321 1
20 . 1 . 1 4 4 GLN HA H 1 4.05 0.01 . 1 . . . . . 4 GLN HA . 52321 1
21 . 1 . 1 4 4 GLN HB2 H 1 2.32 0.01 . 2 . . . . . 4 GLN HB2 . 52321 1
22 . 1 . 1 4 4 GLN HB3 H 1 1.87 0.01 . 2 . . . . . 4 GLN HB3 . 52321 1
23 . 1 . 1 4 4 GLN HG2 H 1 2.57 0.01 . 2 . . . . . 4 GLN HG2 . 52321 1
24 . 1 . 1 4 4 GLN HG3 H 1 2.46 0.01 . 2 . . . . . 4 GLN HG3 . 52321 1
25 . 1 . 1 4 4 GLN HE21 H 1 7.63 0.01 . 2 . . . . . 4 GLN HE21 . 52321 1
26 . 1 . 1 4 4 GLN HE22 H 1 6.83 0.01 . 2 . . . . . 4 GLN HE22 . 52321 1
27 . 1 . 1 5 5 MET H H 1 8.19 0.01 . 1 . . . . . 5 MET H . 52321 1
28 . 1 . 1 5 5 MET HA H 1 3.656 0.01 . 1 . . . . . 5 MET HA . 52321 1
29 . 1 . 1 5 5 MET HB2 H 1 1.74 0.01 . 2 . . . . . 5 MET HB2 . 52321 1
30 . 1 . 1 5 5 MET HB3 H 1 1.59 0.01 . 2 . . . . . 5 MET HB3 . 52321 1
31 . 1 . 1 5 5 MET HG2 H 1 1.935 0.01 . 2 . . . . . 5 MET HG2 . 52321 1
32 . 1 . 1 5 5 MET HG3 H 1 1.27 0.01 . 2 . . . . . 5 MET HG3 . 52321 1
33 . 1 . 1 5 5 MET HE1 H 1 1.86 0.01 . 1 . . . . . 5 MET ME . 52321 1
34 . 1 . 1 5 5 MET HE2 H 1 1.86 0.01 . 1 . . . . . 5 MET ME . 52321 1
35 . 1 . 1 5 5 MET HE3 H 1 1.86 0.01 . 1 . . . . . 5 MET ME . 52321 1
36 . 1 . 1 6 6 PHE H H 1 8.925 0.01 . 1 . . . . . 6 PHE H . 52321 1
37 . 1 . 1 6 6 PHE HA H 1 3.565 0.01 . 1 . . . . . 6 PHE HA . 52321 1
38 . 1 . 1 6 6 PHE HB2 H 1 3.42 0.01 . 1 . . . . . 6 PHE HB2 proR 52321 1
39 . 1 . 1 6 6 PHE HB3 H 1 3.00 0.01 . 1 . . . . . 6 PHE HB3 proS 52321 1
40 . 1 . 1 6 6 PHE HD1 H 1 6.60 0.01 . 3 . . . . . 6 PHE HD1 . 52321 1
41 . 1 . 1 6 6 PHE HD2 H 1 6.60 0.01 . 3 . . . . . 6 PHE HD2 . 52321 1
42 . 1 . 1 6 6 PHE HE1 H 1 7.245 0.01 . 3 . . . . . 6 PHE HE1 . 52321 1
43 . 1 . 1 6 6 PHE HE2 H 1 7.245 0.01 . 3 . . . . . 6 PHE HE2 . 52321 1
44 . 1 . 1 6 6 PHE HZ H 1 7.245 0.01 . 1 . . . . . 6 PHE HZ . 52321 1
45 . 1 . 1 7 7 GLY H H 1 9.01 0.01 . 1 . . . . . 7 GLY H . 52321 1
46 . 1 . 1 7 7 GLY HA2 H 1 4.23 0.01 . 1 . . . . . 7 GLY HA2 proR 52321 1
47 . 1 . 1 7 7 GLY HA3 H 1 3.515 0.01 . 1 . . . . . 7 GLY HA3 proS 52321 1
48 . 1 . 1 8 8 GLY H H 1 8.71 0.01 . 1 . . . . . 8 GLY H . 52321 1
49 . 1 . 1 8 8 GLY HA2 H 1 4.38 0.01 . 1 . . . . . 8 GLY HA2 proR 52321 1
50 . 1 . 1 8 8 GLY HA3 H 1 3.85 0.01 . 1 . . . . . 8 GLY HA3 proS 52321 1
51 . 1 . 1 9 9 CYS H H 1 7.77 0.01 . 1 . . . . . 9 CYS H . 52321 1
52 . 1 . 1 9 9 CYS HA H 1 5.09 0.01 . 1 . . . . . 9 CYS HA . 52321 1
53 . 1 . 1 9 9 CYS HB2 H 1 3.22 0.01 . 2 . . . . . 9 CYS HB2 . 52321 1
54 . 1 . 1 9 9 CYS HB3 H 1 3.18 0.01 . 2 . . . . . 9 CYS HB3 . 52321 1
55 . 1 . 1 10 10 THR H H 1 9.81 0.01 . 1 . . . . . 10 THR H . 52321 1
56 . 1 . 1 10 10 THR HA H 1 4.46 0.01 . 1 . . . . . 10 THR HA . 52321 1
57 . 1 . 1 10 10 THR HB H 1 4.21 0.01 . 1 . . . . . 10 THR HB . 52321 1
58 . 1 . 1 10 10 THR HG21 H 1 1.20 0.01 . 1 . . . . . 10 THR MG . 52321 1
59 . 1 . 1 10 10 THR HG22 H 1 1.20 0.01 . 1 . . . . . 10 THR MG . 52321 1
60 . 1 . 1 10 10 THR HG23 H 1 1.20 0.01 . 1 . . . . . 10 THR MG . 52321 1
61 . 1 . 1 11 11 LYS H H 1 7.82 0.01 . 1 . . . . . 11 LYS H . 52321 1
62 . 1 . 1 11 11 LYS HA H 1 4.71 0.01 . 1 . . . . . 11 LYS HA . 52321 1
63 . 1 . 1 11 11 LYS HB2 H 1 2.01 0.01 . 2 . . . . . 11 LYS HB2 . 52321 1
64 . 1 . 1 11 11 LYS HB3 H 1 1.78 0.01 . 2 . . . . . 11 LYS HB3 . 52321 1
65 . 1 . 1 11 11 LYS HG2 H 1 1.37 0.01 . 1 . . . . . 11 LYS HG2 . 52321 1
66 . 1 . 1 11 11 LYS HG3 H 1 1.37 0.01 . 1 . . . . . 11 LYS HG3 . 52321 1
67 . 1 . 1 11 11 LYS HD2 H 1 1.61 0.01 . 1 . . . . . 11 LYS HD2 . 52321 1
68 . 1 . 1 11 11 LYS HD3 H 1 1.61 0.01 . 1 . . . . . 11 LYS HD3 . 52321 1
69 . 1 . 1 11 11 LYS HE2 H 1 2.90 0.01 . 1 . . . . . 11 LYS HE2 . 52321 1
70 . 1 . 1 11 11 LYS HE3 H 1 2.90 0.01 . 1 . . . . . 11 LYS HE3 . 52321 1
71 . 1 . 1 12 12 ASP H H 1 8.89 0.01 . 1 . . . . . 12 ASP H . 52321 1
72 . 1 . 1 12 12 ASP HA H 1 4.14 0.01 . 1 . . . . . 12 ASP HA . 52321 1
73 . 1 . 1 12 12 ASP HB2 H 1 2.89 0.01 . 2 . . . . . 12 ASP HB2 . 52321 1
74 . 1 . 1 12 12 ASP HB3 H 1 2.69 0.01 . 2 . . . . . 12 ASP HB3 . 52321 1
75 . 1 . 1 13 13 SER H H 1 8.18 0.01 . 1 . . . . . 13 SER H . 52321 1
76 . 1 . 1 13 13 SER HA H 1 4.245 0.01 . 1 . . . . . 13 SER HA . 52321 1
77 . 1 . 1 13 13 SER HB2 H 1 4.06 0.01 . 2 . . . . . 13 SER HB2 . 52321 1
78 . 1 . 1 13 13 SER HB3 H 1 3.885 0.01 . 2 . . . . . 13 SER HB3 . 52321 1
79 . 1 . 1 14 14 GLU H H 1 7.44 0.01 . 1 . . . . . 14 GLU H . 52321 1
80 . 1 . 1 14 14 GLU HA H 1 4.26 0.01 . 1 . . . . . 14 GLU HA . 52321 1
81 . 1 . 1 14 14 GLU HB2 H 1 2.37 0.01 . 2 . . . . . 14 GLU HB2 . 52321 1
82 . 1 . 1 14 14 GLU HB3 H 1 2.15 0.01 . 2 . . . . . 14 GLU HB3 . 52321 1
83 . 1 . 1 14 14 GLU HG2 H 1 2.37 0.01 . 2 . . . . . 14 GLU HG2 . 52321 1
84 . 1 . 1 14 14 GLU HG3 H 1 2.21 0.01 . 2 . . . . . 14 GLU HG3 . 52321 1
85 . 1 . 1 15 15 CYS H H 1 8.03 0.01 . 1 . . . . . 15 CYS H . 52321 1
86 . 1 . 1 15 15 CYS HA H 1 5.16 0.01 . 1 . . . . . 15 CYS HA . 52321 1
87 . 1 . 1 15 15 CYS HB2 H 1 2.88 0.01 . 1 . . . . . 15 CYS HB2 proS 52321 1
88 . 1 . 1 15 15 CYS HB3 H 1 3.17 0.01 . 1 . . . . . 15 CYS HB3 proR 52321 1
89 . 1 . 1 16 16 CYS H H 1 8.97 0.01 . 1 . . . . . 16 CYS H . 52321 1
90 . 1 . 1 16 16 CYS HA H 1 4.60 0.01 . 1 . . . . . 16 CYS HA . 52321 1
91 . 1 . 1 16 16 CYS HB2 H 1 2.50 0.01 . 1 . . . . . 16 CYS HB2 proS 52321 1
92 . 1 . 1 16 16 CYS HB3 H 1 3.48 0.01 . 1 . . . . . 16 CYS HB3 proR 52321 1
93 . 1 . 1 17 17 ALA H H 1 7.85 0.01 . 1 . . . . . 17 ALA H . 52321 1
94 . 1 . 1 17 17 ALA HA H 1 3.98 0.01 . 1 . . . . . 17 ALA HA . 52321 1
95 . 1 . 1 17 17 ALA HB1 H 1 1.14 0.01 . 1 . . . . . 17 ALA MB . 52321 1
96 . 1 . 1 17 17 ALA HB2 H 1 1.14 0.01 . 1 . . . . . 17 ALA MB . 52321 1
97 . 1 . 1 17 17 ALA HB3 H 1 1.14 0.01 . 1 . . . . . 17 ALA MB . 52321 1
98 . 1 . 1 18 18 HIS H H 1 8.48 0.01 . 1 . . . . . 18 HIS H . 52321 1
99 . 1 . 1 18 18 HIS HA H 1 4.10 0.01 . 1 . . . . . 18 HIS HA . 52321 1
100 . 1 . 1 18 18 HIS HB2 H 1 3.63 0.01 . 2 . . . . . 18 HIS HB2 . 52321 1
101 . 1 . 1 18 18 HIS HB3 H 1 3.39 0.01 . 2 . . . . . 18 HIS HB3 . 52321 1
102 . 1 . 1 18 18 HIS HD2 H 1 7.17 0.01 . 1 . . . . . 18 HIS HD2 . 52321 1
103 . 1 . 1 18 18 HIS HE1 H 1 8.52 0.01 . 1 . . . . . 18 HIS HE1 . 52321 1
104 . 1 . 1 19 19 LEU H H 1 7.74 0.01 . 1 . . . . . 19 LEU H . 52321 1
105 . 1 . 1 19 19 LEU HA H 1 5.05 0.01 . 1 . . . . . 19 LEU HA . 52321 1
106 . 1 . 1 19 19 LEU HB2 H 1 2.17 0.01 . 1 . . . . . 19 LEU HB2 proR 52321 1
107 . 1 . 1 19 19 LEU HB3 H 1 1.10 0.01 . 1 . . . . . 19 LEU HB3 proS 52321 1
108 . 1 . 1 19 19 LEU HG H 1 1.49 0.01 . 1 . . . . . 19 LEU HG . 52321 1
109 . 1 . 1 19 19 LEU HD11 H 1 0.74 0.01 . 1 . . . . . 19 LEU MD1 proR 52321 1
110 . 1 . 1 19 19 LEU HD12 H 1 0.74 0.01 . 1 . . . . . 19 LEU MD1 proR 52321 1
111 . 1 . 1 19 19 LEU HD13 H 1 0.74 0.01 . 1 . . . . . 19 LEU MD1 proR 52321 1
112 . 1 . 1 19 19 LEU HD21 H 1 0.63 0.01 . 1 . . . . . 19 LEU MD2 proS 52321 1
113 . 1 . 1 19 19 LEU HD22 H 1 0.63 0.01 . 1 . . . . . 19 LEU MD2 proS 52321 1
114 . 1 . 1 19 19 LEU HD23 H 1 0.63 0.01 . 1 . . . . . 19 LEU MD2 proS 52321 1
115 . 1 . 1 20 20 GLY H H 1 8.96 0.01 . 1 . . . . . 20 GLY H . 52321 1
116 . 1 . 1 20 20 GLY HA2 H 1 4.35 0.01 . 1 . . . . . 20 GLY HA2 proR 52321 1
117 . 1 . 1 20 20 GLY HA3 H 1 3.67 0.01 . 1 . . . . . 20 GLY HA3 proS 52321 1
118 . 1 . 1 21 21 CYS H H 1 9.59 0.01 . 1 . . . . . 21 CYS H . 52321 1
119 . 1 . 1 21 21 CYS HA H 1 4.71 0.01 . 1 . . . . . 21 CYS HA . 52321 1
120 . 1 . 1 21 21 CYS HB2 H 1 2.70 0.01 . 2 . . . . . 21 CYS HB2 . 52321 1
121 . 1 . 1 21 21 CYS HB3 H 1 2.55 0.01 . 2 . . . . . 21 CYS HB3 . 52321 1
122 . 1 . 1 22 22 ARG H H 1 8.07 0.01 . 1 . . . . . 22 ARG H . 52321 1
123 . 1 . 1 22 22 ARG HA H 1 4.11 0.01 . 1 . . . . . 22 ARG HA . 52321 1
124 . 1 . 1 22 22 ARG HB2 H 1 2.14 0.01 . 2 . . . . . 22 ARG HB2 . 52321 1
125 . 1 . 1 22 22 ARG HB3 H 1 1.79 0.01 . 2 . . . . . 22 ARG HB3 . 52321 1
126 . 1 . 1 22 22 ARG HG2 H 1 1.71 0.01 . 1 . . . . . 22 ARG HG2 . 52321 1
127 . 1 . 1 22 22 ARG HG3 H 1 1.71 0.01 . 1 . . . . . 22 ARG HG3 . 52321 1
128 . 1 . 1 22 22 ARG HD2 H 1 2.94 0.01 . 2 . . . . . 22 ARG HD2 . 52321 1
129 . 1 . 1 22 22 ARG HD3 H 1 2.22 0.01 . 2 . . . . . 22 ARG HD3 . 52321 1
130 . 1 . 1 22 22 ARG HE H 1 7.05 0.01 . 1 . . . . . 22 ARG HE . 52321 1
131 . 1 . 1 23 23 THR H H 1 8.03 0.01 . 1 . . . . . 23 THR H . 52321 1
132 . 1 . 1 23 23 THR HA H 1 4.285 0.01 . 1 . . . . . 23 THR HA . 52321 1
133 . 1 . 1 23 23 THR HB H 1 4.54 0.01 . 1 . . . . . 23 THR HB . 52321 1
134 . 1 . 1 23 23 THR HG21 H 1 1.245 0.01 . 1 . . . . . 23 THR MG . 52321 1
135 . 1 . 1 23 23 THR HG22 H 1 1.245 0.01 . 1 . . . . . 23 THR MG . 52321 1
136 . 1 . 1 23 23 THR HG23 H 1 1.245 0.01 . 1 . . . . . 23 THR MG . 52321 1
137 . 1 . 1 24 24 LYS H H 1 7.22 0.01 . 1 . . . . . 24 LYS H . 52321 1
138 . 1 . 1 24 24 LYS HA H 1 4.61 0.01 . 1 . . . . . 24 LYS HA . 52321 1
139 . 1 . 1 24 24 LYS HB2 H 1 1.76 0.01 . 2 . . . . . 24 LYS HB2 . 52321 1
140 . 1 . 1 24 24 LYS HB3 H 1 1.57 0.01 . 2 . . . . . 24 LYS HB3 . 52321 1
141 . 1 . 1 24 24 LYS HG2 H 1 1.43 0.01 . 1 . . . . . 24 LYS HG2 . 52321 1
142 . 1 . 1 24 24 LYS HG3 H 1 1.43 0.01 . 1 . . . . . 24 LYS HG3 . 52321 1
143 . 1 . 1 24 24 LYS HD2 H 1 1.71 0.01 . 1 . . . . . 24 LYS HD2 . 52321 1
144 . 1 . 1 24 24 LYS HD3 H 1 1.71 0.01 . 1 . . . . . 24 LYS HD3 . 52321 1
145 . 1 . 1 24 24 LYS HE2 H 1 3.03 0.01 . 1 . . . . . 24 LYS HE2 . 52321 1
146 . 1 . 1 24 24 LYS HE3 H 1 3.03 0.01 . 1 . . . . . 24 LYS HE3 . 52321 1
147 . 1 . 1 25 25 TRP H H 1 8.30 0.01 . 1 . . . . . 25 TRP H . 52321 1
148 . 1 . 1 25 25 TRP HA H 1 3.09 0.01 . 1 . . . . . 25 TRP HA . 52321 1
149 . 1 . 1 25 25 TRP HB2 H 1 2.99 0.01 . 1 . . . . . 25 TRP HB2 . 52321 1
150 . 1 . 1 25 25 TRP HB3 H 1 2.99 0.01 . 1 . . . . . 25 TRP HB3 . 52321 1
151 . 1 . 1 25 25 TRP HD1 H 1 7.18 0.01 . 1 . . . . . 25 TRP HD1 . 52321 1
152 . 1 . 1 25 25 TRP HE1 H 1 10.21 0.01 . 1 . . . . . 25 TRP HE1 . 52321 1
153 . 1 . 1 25 25 TRP HE3 H 1 7.22 0.01 . 1 . . . . . 25 TRP HE3 . 52321 1
154 . 1 . 1 25 25 TRP HZ2 H 1 7.51 0.01 . 1 . . . . . 25 TRP HZ2 . 52321 1
155 . 1 . 1 25 25 TRP HZ3 H 1 7.13 0.01 . 1 . . . . . 25 TRP HZ3 . 52321 1
156 . 1 . 1 25 25 TRP HH2 H 1 7.25 0.01 . 1 . . . . . 25 TRP HH2 . 52321 1
157 . 1 . 1 26 26 PRO HA H 1 2.75 0.01 . 1 . . . . . 26 PRO HA . 52321 1
158 . 1 . 1 26 26 PRO HB2 H 1 1.31 0.01 . 1 . . . . . 26 PRO HB2 proR 52321 1
159 . 1 . 1 26 26 PRO HB3 H 1 0.82 0.01 . 1 . . . . . 26 PRO HB3 proS 52321 1
160 . 1 . 1 26 26 PRO HG2 H 1 1.43 0.01 . 1 . . . . . 26 PRO HG2 proS 52321 1
161 . 1 . 1 26 26 PRO HG3 H 1 0.99 0.01 . 1 . . . . . 26 PRO HG3 proR 52321 1
162 . 1 . 1 26 26 PRO HD2 H 1 3.18 0.01 . 1 . . . . . 26 PRO HD2 proS 52321 1
163 . 1 . 1 26 26 PRO HD3 H 1 3.00 0.01 . 1 . . . . . 26 PRO HD3 proR 52321 1
164 . 1 . 1 27 27 TYR H H 1 7.53 0.01 . 1 . . . . . 27 TYR H . 52321 1
165 . 1 . 1 27 27 TYR HA H 1 4.305 0.01 . 1 . . . . . 27 TYR HA . 52321 1
166 . 1 . 1 27 27 TYR HB2 H 1 3.11 0.01 . 1 . . . . . 27 TYR HB2 proR 52321 1
167 . 1 . 1 27 27 TYR HB3 H 1 3.305 0.01 . 1 . . . . . 27 TYR HB3 proS 52321 1
168 . 1 . 1 27 27 TYR HD1 H 1 7.19 0.01 . 3 . . . . . 27 TYR HD1 . 52321 1
169 . 1 . 1 27 27 TYR HD2 H 1 7.19 0.01 . 3 . . . . . 27 TYR HD2 . 52321 1
170 . 1 . 1 27 27 TYR HE1 H 1 6.85 0.01 . 3 . . . . . 27 TYR HE1 . 52321 1
171 . 1 . 1 27 27 TYR HE2 H 1 6.85 0.01 . 3 . . . . . 27 TYR HE2 . 52321 1
172 . 1 . 1 28 28 TYR H H 1 6.785 0.01 . 1 . . . . . 28 TYR H . 52321 1
173 . 1 . 1 28 28 TYR HA H 1 5.555 0.01 . 1 . . . . . 28 TYR HA . 52321 1
174 . 1 . 1 28 28 TYR HB2 H 1 2.675 0.01 . 1 . . . . . 28 TYR HB2 proR 52321 1
175 . 1 . 1 28 28 TYR HB3 H 1 2.76 0.01 . 1 . . . . . 28 TYR HB3 proS 52321 1
176 . 1 . 1 28 28 TYR HD1 H 1 6.86 0.01 . 3 . . . . . 28 TYR HD1 . 52321 1
177 . 1 . 1 28 28 TYR HD2 H 1 6.86 0.01 . 3 . . . . . 28 TYR HD2 . 52321 1
178 . 1 . 1 28 28 TYR HE1 H 1 6.68 0.01 . 3 . . . . . 28 TYR HE1 . 52321 1
179 . 1 . 1 28 28 TYR HE2 H 1 6.68 0.01 . 3 . . . . . 28 TYR HE2 . 52321 1
180 . 1 . 1 29 29 CYS H H 1 8.89 0.01 . 1 . . . . . 29 CYS H . 52321 1
181 . 1 . 1 29 29 CYS HA H 1 5.02 0.01 . 1 . . . . . 29 CYS HA . 52321 1
182 . 1 . 1 29 29 CYS HB2 H 1 3.00 0.01 . 1 . . . . . 29 CYS HB2 proS 52321 1
183 . 1 . 1 29 29 CYS HB3 H 1 2.66 0.01 . 1 . . . . . 29 CYS HB3 proR 52321 1
184 . 1 . 1 30 30 ALA H H 1 9.72 0.01 . 1 . . . . . 30 ALA H . 52321 1
185 . 1 . 1 30 30 ALA HA H 1 4.88 0.01 . 1 . . . . . 30 ALA HA . 52321 1
186 . 1 . 1 30 30 ALA HB1 H 1 1.51 0.01 . 1 . . . . . 30 ALA MB . 52321 1
187 . 1 . 1 30 30 ALA HB2 H 1 1.51 0.01 . 1 . . . . . 30 ALA MB . 52321 1
188 . 1 . 1 30 30 ALA HB3 H 1 1.51 0.01 . 1 . . . . . 30 ALA MB . 52321 1
189 . 1 . 1 31 31 TRP H H 1 8.585 0.01 . 1 . . . . . 31 TRP H . 52321 1
190 . 1 . 1 31 31 TRP HA H 1 4.84 0.01 . 1 . . . . . 31 TRP HA . 52321 1
191 . 1 . 1 31 31 TRP HB2 H 1 3.35 0.01 . 2 . . . . . 31 TRP HB2 . 52321 1
192 . 1 . 1 31 31 TRP HB3 H 1 3.18 0.01 . 2 . . . . . 31 TRP HB3 . 52321 1
193 . 1 . 1 31 31 TRP HD1 H 1 7.61 0.01 . 1 . . . . . 31 TRP HD1 . 52321 1
194 . 1 . 1 31 31 TRP HE1 H 1 10.46 0.01 . 1 . . . . . 31 TRP HE1 . 52321 1
195 . 1 . 1 31 31 TRP HE3 H 1 7.61 0.01 . 1 . . . . . 31 TRP HE3 . 52321 1
196 . 1 . 1 31 31 TRP HZ2 H 1 7.24 0.01 . 1 . . . . . 31 TRP HZ2 . 52321 1
197 . 1 . 1 31 31 TRP HZ3 H 1 7.13 0.01 . 1 . . . . . 31 TRP HZ3 . 52321 1
198 . 1 . 1 31 31 TRP HH2 H 1 7.13 0.01 . 1 . . . . . 31 TRP HH2 . 52321 1
199 . 1 . 1 32 32 ASP H H 1 8.215 0.01 . 1 . . . . . 32 ASP H . 52321 1
200 . 1 . 1 32 32 ASP HA H 1 4.45 0.01 . 1 . . . . . 32 ASP HA . 52321 1
201 . 1 . 1 32 32 ASP HB2 H 1 2.75 0.01 . 2 . . . . . 32 ASP HB2 . 52321 1
202 . 1 . 1 32 32 ASP HB3 H 1 2.32 0.01 . 2 . . . . . 32 ASP HB3 . 52321 1
203 . 1 . 1 33 33 GLY H H 1 6.46 0.01 . 1 . . . . . 33 GLY H . 52321 1
204 . 1 . 1 33 33 GLY HA2 H 1 3.65 0.01 . 2 . . . . . 33 GLY HA2 . 52321 1
205 . 1 . 1 33 33 GLY HA3 H 1 2.61 0.01 . 2 . . . . . 33 GLY HA3 . 52321 1
206 . 1 . 1 34 34 THR H H 1 8.075 0.01 . 1 . . . . . 34 THR H . 52321 1
207 . 1 . 1 34 34 THR HA H 1 4.44 0.01 . 1 . . . . . 34 THR HA . 52321 1
208 . 1 . 1 34 34 THR HB H 1 4.30 0.01 . 1 . . . . . 34 THR HB . 52321 1
209 . 1 . 1 34 34 THR HG21 H 1 1.135 0.01 . 1 . . . . . 34 THR MG . 52321 1
210 . 1 . 1 34 34 THR HG22 H 1 1.135 0.01 . 1 . . . . . 34 THR MG . 52321 1
211 . 1 . 1 34 34 THR HG23 H 1 1.135 0.01 . 1 . . . . . 34 THR MG . 52321 1
212 . 1 . 1 35 35 VAL H H 1 8.13 0.01 . 1 . . . . . 35 VAL H . 52321 1
213 . 1 . 1 35 35 VAL HA H 1 4.09 0.01 . 1 . . . . . 35 VAL HA . 52321 1
214 . 1 . 1 35 35 VAL HB H 1 2.00 0.01 . 1 . . . . . 35 VAL HB . 52321 1
215 . 1 . 1 35 35 VAL HG11 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG1 . 52321 1
216 . 1 . 1 35 35 VAL HG12 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG1 . 52321 1
217 . 1 . 1 35 35 VAL HG13 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG1 . 52321 1
218 . 1 . 1 35 35 VAL HG21 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG2 . 52321 1
219 . 1 . 1 35 35 VAL HG22 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG2 . 52321 1
220 . 1 . 1 35 35 VAL HG23 H 1 0.90 0.01 . 1 . . . . . 35 VAL MG2 . 52321 1
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