data_6370
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6370
_Entry.Title
;
1H assignment of APETx1
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2004-10-28
_Entry.Accession_date 2004-10-28
_Entry.Last_release_date 2004-10-28
_Entry.Original_release_date 2004-10-28
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_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 B. Chagot . . . . 6370
2 S. Diochot . . . . 6370
3 C. Pimentel . . . . 6370
4 M. Lazdunski . . . . 6370
5 H. Darbon . . . . 6370
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6370
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 236 6370
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 . . 2005-11-14 . original BMRB . 6370
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6370
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 15726634
_Citation.Full_citation .
_Citation.Title
;
Solution structure of APETx1 from the sea anemone Anthopleura
elegantissima: a new fold for an HERG toxin.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Proteins
_Citation.Journal_name_full .
_Citation.Journal_volume 59
_Citation.Journal_issue 2
_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 380
_Citation.Page_last 386
_Citation.Year 2005
_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 B. Chagot . . . . 6370 1
2 S. Diochot . . . . 6370 1
3 C. Pimentel . . . . 6370 1
4 M. Lazdunski . . . . 6370 1
5 H. Darbon . . . . 6370 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
APETx1 6370 1
'Anthopleura elegantissima' 6370 1
HERG 6370 1
NMR 6370 1
'potassium channel inhibitor' 6370 1
'sea anemone toxin' 6370 1
'structure determination' 6370 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_APETx1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_APETx1
_Assembly.Entry_ID 6370
_Assembly.ID 1
_Assembly.Name 'Toxin APETx1'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_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 'all disulfide bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 6370 1
stop_
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 'Toxin APETx1' 1 $APETx1 . . . native . . . . . 6370 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 4 4 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 6370 1
2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 6370 1
3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 6370 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1WQK . . . . . . 6370 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
APETx1 abbreviation 6370 1
'Toxin APETx1' system 6370 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_APETx1
_Entity.Sf_category entity
_Entity.Sf_framecode APETx1
_Entity.Entry_ID 6370
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'Anthoplura elegantissima Toxin 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
;
GTTCYCGKTIGIYWFGTKTC
PSNRGYTGSCGYFLGICCYP
VD
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 42
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_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 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
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 1WQK . 'Solution Structure Of Apetx1, A Specific Peptide Inhibitor Of Human Ether-A-Go-Go-Related Gene Potassium Channels From The Ven' . . . . . 100.00 42 100.00 100.00 3.84e-15 . . . . 6370 1
2 no SWISS-PROT P61541 . 'Toxin APETx1' . . . . . 100.00 42 100.00 100.00 3.84e-15 . . . . 6370 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
APETx1 abbreviation 6370 1
'Anthoplura elegantissima Toxin 1' common 6370 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 . 6370 1
2 . THR . 6370 1
3 . THR . 6370 1
4 . CYS . 6370 1
5 . TYR . 6370 1
6 . CYS . 6370 1
7 . GLY . 6370 1
8 . LYS . 6370 1
9 . THR . 6370 1
10 . ILE . 6370 1
11 . GLY . 6370 1
12 . ILE . 6370 1
13 . TYR . 6370 1
14 . TRP . 6370 1
15 . PHE . 6370 1
16 . GLY . 6370 1
17 . THR . 6370 1
18 . LYS . 6370 1
19 . THR . 6370 1
20 . CYS . 6370 1
21 . PRO . 6370 1
22 . SER . 6370 1
23 . ASN . 6370 1
24 . ARG . 6370 1
25 . GLY . 6370 1
26 . TYR . 6370 1
27 . THR . 6370 1
28 . GLY . 6370 1
29 . SER . 6370 1
30 . CYS . 6370 1
31 . GLY . 6370 1
32 . TYR . 6370 1
33 . PHE . 6370 1
34 . LEU . 6370 1
35 . GLY . 6370 1
36 . ILE . 6370 1
37 . CYS . 6370 1
38 . CYS . 6370 1
39 . TYR . 6370 1
40 . PRO . 6370 1
41 . VAL . 6370 1
42 . ASP . 6370 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 6370 1
. THR 2 2 6370 1
. THR 3 3 6370 1
. CYS 4 4 6370 1
. TYR 5 5 6370 1
. CYS 6 6 6370 1
. GLY 7 7 6370 1
. LYS 8 8 6370 1
. THR 9 9 6370 1
. ILE 10 10 6370 1
. GLY 11 11 6370 1
. ILE 12 12 6370 1
. TYR 13 13 6370 1
. TRP 14 14 6370 1
. PHE 15 15 6370 1
. GLY 16 16 6370 1
. THR 17 17 6370 1
. LYS 18 18 6370 1
. THR 19 19 6370 1
. CYS 20 20 6370 1
. PRO 21 21 6370 1
. SER 22 22 6370 1
. ASN 23 23 6370 1
. ARG 24 24 6370 1
. GLY 25 25 6370 1
. TYR 26 26 6370 1
. THR 27 27 6370 1
. GLY 28 28 6370 1
. SER 29 29 6370 1
. CYS 30 30 6370 1
. GLY 31 31 6370 1
. TYR 32 32 6370 1
. PHE 33 33 6370 1
. LEU 34 34 6370 1
. GLY 35 35 6370 1
. ILE 36 36 6370 1
. CYS 37 37 6370 1
. CYS 38 38 6370 1
. TYR 39 39 6370 1
. PRO 40 40 6370 1
. VAL 41 41 6370 1
. ASP 42 42 6370 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 6370
_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 $APETx1 . 6110 organism . 'Anthopleura elegantissima' 'Clonal anemone' . . Eukaryota Metazoa Anthopleura elegantissima . . . . . . . . . . . . . 6370 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 6370
_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 $APETx1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 6370 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6370
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 'Anthoplura elegantissima Toxin 1' . . . 1 $APETx1 . . . . . mM . . . . 6370 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 6370
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 3 . n/a 6370 1
temperature 280 . K 6370 1
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 6370
_Software.ID 1
_Software.Type .
_Software.Name xwinnmr
_Software.Version 2.1
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 6370 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 6370
_Software.ID 2
_Software.Type .
_Software.Name XEASY
_Software.Version 1.3.13
_Software.DOI .
_Software.Details .
save_
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 6370
_Software.ID 3
_Software.Type .
_Software.Name ARIA
_Software.Version 1.2
_Software.DOI .
_Software.Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 6370
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 6370
_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 NMR_spectrometer Bruker DMX . 500 . . . 6370 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 6370
_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 COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6370 1
2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6370 1
3 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6370 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 6370
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 H2O protons . . . . ppm . internal indirect 1.0 internal spherical parallel . . 6370 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 6370
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 COSY 1 $sample_1 . 6370 1
2 TOCSY 1 $sample_1 . 6370 1
3 NOESY 1 $sample_1 . 6370 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.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 2 2 THR H H 1 8.663 0.000 . . . . . . . . . . . 6370 1
2 . 1 1 2 2 THR HA H 1 4.241 0.000 . . . . . . . . . . . 6370 1
3 . 1 1 2 2 THR HB H 1 4.022 0.005 . . . . . . . . . . . 6370 1
4 . 1 1 2 2 THR HG21 H 1 0.973 0.002 . . . . . . . . . . . 6370 1
5 . 1 1 2 2 THR HG22 H 1 0.973 0.002 . . . . . . . . . . . 6370 1
6 . 1 1 2 2 THR HG23 H 1 0.973 0.002 . . . . . . . . . . . 6370 1
7 . 1 1 3 3 THR H H 1 8.149 0.000 . . . . . . . . . . . 6370 1
8 . 1 1 3 3 THR HA H 1 4.274 0.001 . . . . . . . . . . . 6370 1
9 . 1 1 3 3 THR HB H 1 3.786 0.000 . . . . . . . . . . . 6370 1
10 . 1 1 3 3 THR HG21 H 1 0.881 0.002 . . . . . . . . . . . 6370 1
11 . 1 1 3 3 THR HG22 H 1 0.881 0.002 . . . . . . . . . . . 6370 1
12 . 1 1 3 3 THR HG23 H 1 0.881 0.002 . . . . . . . . . . . 6370 1
13 . 1 1 4 4 CYS H H 1 7.637 0.000 . . . . . . . . . . . 6370 1
14 . 1 1 4 4 CYS HA H 1 4.162 0.000 . . . . . . . . . . . 6370 1
15 . 1 1 4 4 CYS HB2 H 1 1.251 0.001 . . . . . . . . . . . 6370 1
16 . 1 1 4 4 CYS HB3 H 1 2.048 0.000 . . . . . . . . . . . 6370 1
17 . 1 1 5 5 TYR H H 1 6.738 0.000 . . . . . . . . . . . 6370 1
18 . 1 1 5 5 TYR HA H 1 4.804 0.000 . . . . . . . . . . . 6370 1
19 . 1 1 5 5 TYR HB2 H 1 2.350 0.001 . . . . . . . . . . . 6370 1
20 . 1 1 5 5 TYR HB3 H 1 2.675 0.000 . . . . . . . . . . . 6370 1
21 . 1 1 5 5 TYR HD1 H 1 6.556 0.003 . . . . . . . . . . . 6370 1
22 . 1 1 5 5 TYR HE1 H 1 6.391 0.001 . . . . . . . . . . . 6370 1
23 . 1 1 6 6 CYS H H 1 8.452 0.000 . . . . . . . . . . . 6370 1
24 . 1 1 6 6 CYS HA H 1 4.722 0.000 . . . . . . . . . . . 6370 1
25 . 1 1 6 6 CYS HB2 H 1 1.952 0.002 . . . . . . . . . . . 6370 1
26 . 1 1 6 6 CYS HB3 H 1 3.023 0.001 . . . . . . . . . . . 6370 1
27 . 1 1 7 7 GLY H H 1 8.799 0.000 . . . . . . . . . . . 6370 1
28 . 1 1 7 7 GLY HA2 H 1 3.351 0.000 . . . . . . . . . . . 6370 1
29 . 1 1 7 7 GLY HA3 H 1 3.766 0.000 . . . . . . . . . . . 6370 1
30 . 1 1 8 8 LYS H H 1 8.666 0.000 . . . . . . . . . . . 6370 1
31 . 1 1 8 8 LYS HA H 1 4.062 0.001 . . . . . . . . . . . 6370 1
32 . 1 1 8 8 LYS HB2 H 1 1.445 0.000 . . . . . . . . . . . 6370 1
33 . 1 1 8 8 LYS HB3 H 1 1.742 0.000 . . . . . . . . . . . 6370 1
34 . 1 1 8 8 LYS HG2 H 1 1.133 0.000 . . . . . . . . . . . 6370 1
35 . 1 1 8 8 LYS HG3 H 1 1.180 0.000 . . . . . . . . . . . 6370 1
36 . 1 1 8 8 LYS HD2 H 1 1.366 0.000 . . . . . . . . . . . 6370 1
37 . 1 1 8 8 LYS HE2 H 1 2.698 0.000 . . . . . . . . . . . 6370 1
38 . 1 1 8 8 LYS HZ1 H 1 7.283 0.000 . . . . . . . . . . . 6370 1
39 . 1 1 8 8 LYS HZ2 H 1 7.283 0.000 . . . . . . . . . . . 6370 1
40 . 1 1 8 8 LYS HZ3 H 1 7.283 0.000 . . . . . . . . . . . 6370 1
41 . 1 1 9 9 THR H H 1 7.820 0.000 . . . . . . . . . . . 6370 1
42 . 1 1 9 9 THR HA H 1 3.766 0.005 . . . . . . . . . . . 6370 1
43 . 1 1 9 9 THR HB H 1 3.365 0.000 . . . . . . . . . . . 6370 1
44 . 1 1 9 9 THR HG21 H 1 0.274 0.001 . . . . . . . . . . . 6370 1
45 . 1 1 9 9 THR HG22 H 1 0.274 0.001 . . . . . . . . . . . 6370 1
46 . 1 1 9 9 THR HG23 H 1 0.274 0.001 . . . . . . . . . . . 6370 1
47 . 1 1 10 10 ILE H H 1 8.091 0.000 . . . . . . . . . . . 6370 1
48 . 1 1 10 10 ILE HA H 1 3.511 0.002 . . . . . . . . . . . 6370 1
49 . 1 1 10 10 ILE HB H 1 1.304 0.000 . . . . . . . . . . . 6370 1
50 . 1 1 10 10 ILE HG21 H 1 0.625 0.002 . . . . . . . . . . . 6370 1
51 . 1 1 10 10 ILE HG22 H 1 0.625 0.002 . . . . . . . . . . . 6370 1
52 . 1 1 10 10 ILE HG23 H 1 0.625 0.002 . . . . . . . . . . . 6370 1
53 . 1 1 10 10 ILE HG12 H 1 0.800 0.005 . . . . . . . . . . . 6370 1
54 . 1 1 10 10 ILE HD11 H 1 0.967 0.007 . . . . . . . . . . . 6370 1
55 . 1 1 10 10 ILE HD12 H 1 0.967 0.007 . . . . . . . . . . . 6370 1
56 . 1 1 10 10 ILE HD13 H 1 0.967 0.007 . . . . . . . . . . . 6370 1
57 . 1 1 11 11 GLY H H 1 8.011 0.000 . . . . . . . . . . . 6370 1
58 . 1 1 11 11 GLY HA2 H 1 3.185 0.002 . . . . . . . . . . . 6370 1
59 . 1 1 11 11 GLY HA3 H 1 4.334 0.006 . . . . . . . . . . . 6370 1
60 . 1 1 12 12 ILE H H 1 8.858 0.000 . . . . . . . . . . . 6370 1
61 . 1 1 12 12 ILE HA H 1 4.476 0.001 . . . . . . . . . . . 6370 1
62 . 1 1 12 12 ILE HB H 1 1.589 0.003 . . . . . . . . . . . 6370 1
63 . 1 1 12 12 ILE HG21 H 1 0.966 0.003 . . . . . . . . . . . 6370 1
64 . 1 1 12 12 ILE HG22 H 1 0.966 0.003 . . . . . . . . . . . 6370 1
65 . 1 1 12 12 ILE HG23 H 1 0.966 0.003 . . . . . . . . . . . 6370 1
66 . 1 1 12 12 ILE HG12 H 1 1.378 0.001 . . . . . . . . . . . 6370 1
67 . 1 1 12 12 ILE HD11 H 1 0.571 0.006 . . . . . . . . . . . 6370 1
68 . 1 1 12 12 ILE HD12 H 1 0.571 0.006 . . . . . . . . . . . 6370 1
69 . 1 1 12 12 ILE HD13 H 1 0.571 0.006 . . . . . . . . . . . 6370 1
70 . 1 1 13 13 TYR H H 1 8.065 0.001 . . . . . . . . . . . 6370 1
71 . 1 1 13 13 TYR HA H 1 4.846 0.000 . . . . . . . . . . . 6370 1
72 . 1 1 13 13 TYR HB2 H 1 2.105 0.000 . . . . . . . . . . . 6370 1
73 . 1 1 13 13 TYR HB3 H 1 2.319 0.000 . . . . . . . . . . . 6370 1
74 . 1 1 13 13 TYR HD1 H 1 6.740 0.000 . . . . . . . . . . . 6370 1
75 . 1 1 13 13 TYR HE1 H 1 6.788 0.001 . . . . . . . . . . . 6370 1
76 . 1 1 14 14 TRP H H 1 8.834 0.000 . . . . . . . . . . . 6370 1
77 . 1 1 14 14 TRP HA H 1 4.038 0.000 . . . . . . . . . . . 6370 1
78 . 1 1 14 14 TRP HB2 H 1 2.487 0.000 . . . . . . . . . . . 6370 1
79 . 1 1 14 14 TRP HB3 H 1 2.748 0.000 . . . . . . . . . . . 6370 1
80 . 1 1 14 14 TRP HD1 H 1 6.629 0.001 . . . . . . . . . . . 6370 1
81 . 1 1 14 14 TRP HE3 H 1 7.561 0.000 . . . . . . . . . . . 6370 1
82 . 1 1 14 14 TRP HE1 H 1 9.074 0.000 . . . . . . . . . . . 6370 1
83 . 1 1 14 14 TRP HZ2 H 1 7.373 0.005 . . . . . . . . . . . 6370 1
84 . 1 1 14 14 TRP HH2 H 1 6.429 0.001 . . . . . . . . . . . 6370 1
85 . 1 1 15 15 PHE H H 1 7.993 0.000 . . . . . . . . . . . 6370 1
86 . 1 1 15 15 PHE HA H 1 3.868 0.001 . . . . . . . . . . . 6370 1
87 . 1 1 15 15 PHE HB2 H 1 2.476 0.000 . . . . . . . . . . . 6370 1
88 . 1 1 15 15 PHE HB3 H 1 2.852 0.000 . . . . . . . . . . . 6370 1
89 . 1 1 15 15 PHE HD1 H 1 7.014 0.001 . . . . . . . . . . . 6370 1
90 . 1 1 15 15 PHE HE1 H 1 7.144 0.000 . . . . . . . . . . . 6370 1
91 . 1 1 16 16 GLY H H 1 7.967 0.000 . . . . . . . . . . . 6370 1
92 . 1 1 16 16 GLY HA2 H 1 3.032 0.000 . . . . . . . . . . . 6370 1
93 . 1 1 16 16 GLY HA3 H 1 3.113 0.000 . . . . . . . . . . . 6370 1
94 . 1 1 17 17 THR H H 1 6.859 0.002 . . . . . . . . . . . 6370 1
95 . 1 1 17 17 THR HA H 1 4.383 0.001 . . . . . . . . . . . 6370 1
96 . 1 1 17 17 THR HB H 1 3.759 0.000 . . . . . . . . . . . 6370 1
97 . 1 1 17 17 THR HG21 H 1 0.750 0.003 . . . . . . . . . . . 6370 1
98 . 1 1 17 17 THR HG22 H 1 0.750 0.003 . . . . . . . . . . . 6370 1
99 . 1 1 17 17 THR HG23 H 1 0.750 0.003 . . . . . . . . . . . 6370 1
100 . 1 1 18 18 LYS H H 1 8.044 0.000 . . . . . . . . . . . 6370 1
101 . 1 1 18 18 LYS HA H 1 4.135 0.002 . . . . . . . . . . . 6370 1
102 . 1 1 18 18 LYS HB2 H 1 1.386 0.005 . . . . . . . . . . . 6370 1
103 . 1 1 18 18 LYS HB3 H 1 1.688 0.000 . . . . . . . . . . . 6370 1
104 . 1 1 18 18 LYS HD2 H 1 1.069 0.000 . . . . . . . . . . . 6370 1
105 . 1 1 18 18 LYS HD3 H 1 1.157 0.000 . . . . . . . . . . . 6370 1
106 . 1 1 18 18 LYS HE2 H 1 2.672 0.000 . . . . . . . . . . . 6370 1
107 . 1 1 18 18 LYS HZ1 H 1 7.330 0.000 . . . . . . . . . . . 6370 1
108 . 1 1 18 18 LYS HZ2 H 1 7.330 0.000 . . . . . . . . . . . 6370 1
109 . 1 1 18 18 LYS HZ3 H 1 7.330 0.000 . . . . . . . . . . . 6370 1
110 . 1 1 19 19 THR H H 1 7.610 0.000 . . . . . . . . . . . 6370 1
111 . 1 1 19 19 THR HA H 1 4.061 0.001 . . . . . . . . . . . 6370 1
112 . 1 1 19 19 THR HB H 1 3.486 0.000 . . . . . . . . . . . 6370 1
113 . 1 1 19 19 THR HG21 H 1 0.782 0.000 . . . . . . . . . . . 6370 1
114 . 1 1 19 19 THR HG22 H 1 0.782 0.000 . . . . . . . . . . . 6370 1
115 . 1 1 19 19 THR HG23 H 1 0.782 0.000 . . . . . . . . . . . 6370 1
116 . 1 1 20 20 CYS H H 1 8.665 0.001 . . . . . . . . . . . 6370 1
117 . 1 1 20 20 CYS HA H 1 3.713 0.003 . . . . . . . . . . . 6370 1
118 . 1 1 20 20 CYS HB2 H 1 2.433 0.000 . . . . . . . . . . . 6370 1
119 . 1 1 20 20 CYS HB3 H 1 2.531 0.000 . . . . . . . . . . . 6370 1
120 . 1 1 21 21 PRO HA H 1 3.871 0.000 . . . . . . . . . . . 6370 1
121 . 1 1 21 21 PRO HB2 H 1 1.132 0.003 . . . . . . . . . . . 6370 1
122 . 1 1 21 21 PRO HB3 H 1 1.738 0.000 . . . . . . . . . . . 6370 1
123 . 1 1 21 21 PRO HG2 H 1 0.045 0.001 . . . . . . . . . . . 6370 1
124 . 1 1 21 21 PRO HG3 H 1 0.564 0.005 . . . . . . . . . . . 6370 1
125 . 1 1 21 21 PRO HD2 H 1 2.308 0.003 . . . . . . . . . . . 6370 1
126 . 1 1 21 21 PRO HD3 H 1 2.513 0.002 . . . . . . . . . . . 6370 1
127 . 1 1 22 22 SER H H 1 8.158 0.000 . . . . . . . . . . . 6370 1
128 . 1 1 22 22 SER HA H 1 4.016 0.000 . . . . . . . . . . . 6370 1
129 . 1 1 22 22 SER HB2 H 1 3.572 0.001 . . . . . . . . . . . 6370 1
130 . 1 1 23 23 ASN H H 1 8.624 0.000 . . . . . . . . . . . 6370 1
131 . 1 1 23 23 ASN HA H 1 4.195 0.001 . . . . . . . . . . . 6370 1
132 . 1 1 23 23 ASN HB2 H 1 2.595 0.003 . . . . . . . . . . . 6370 1
133 . 1 1 23 23 ASN HB3 H 1 2.671 0.004 . . . . . . . . . . . 6370 1
134 . 1 1 23 23 ASN HD21 H 1 6.926 0.000 . . . . . . . . . . . 6370 1
135 . 1 1 23 23 ASN HD22 H 1 6.430 0.000 . . . . . . . . . . . 6370 1
136 . 1 1 24 24 ARG H H 1 8.458 0.001 . . . . . . . . . . . 6370 1
137 . 1 1 24 24 ARG HA H 1 4.112 0.000 . . . . . . . . . . . 6370 1
138 . 1 1 24 24 ARG HB2 H 1 1.116 0.001 . . . . . . . . . . . 6370 1
139 . 1 1 24 24 ARG HB3 H 1 1.204 0.001 . . . . . . . . . . . 6370 1
140 . 1 1 24 24 ARG HG2 H 1 0.378 0.000 . . . . . . . . . . . 6370 1
141 . 1 1 24 24 ARG HD2 H 1 2.767 0.001 . . . . . . . . . . . 6370 1
142 . 1 1 24 24 ARG HD3 H 1 2.972 0.001 . . . . . . . . . . . 6370 1
143 . 1 1 24 24 ARG HE H 1 7.231 0.000 . . . . . . . . . . . 6370 1
144 . 1 1 25 25 GLY H H 1 8.172 0.004 . . . . . . . . . . . 6370 1
145 . 1 1 25 25 GLY HA2 H 1 3.243 0.000 . . . . . . . . . . . 6370 1
146 . 1 1 25 25 GLY HA3 H 1 3.644 0.000 . . . . . . . . . . . 6370 1
147 . 1 1 26 26 TYR H H 1 7.284 0.000 . . . . . . . . . . . 6370 1
148 . 1 1 26 26 TYR HA H 1 4.489 0.000 . . . . . . . . . . . 6370 1
149 . 1 1 26 26 TYR HB2 H 1 2.450 0.000 . . . . . . . . . . . 6370 1
150 . 1 1 26 26 TYR HB3 H 1 2.875 0.000 . . . . . . . . . . . 6370 1
151 . 1 1 26 26 TYR HD1 H 1 6.918 0.000 . . . . . . . . . . . 6370 1
152 . 1 1 27 27 THR H H 1 9.558 0.000 . . . . . . . . . . . 6370 1
153 . 1 1 27 27 THR HA H 1 4.284 0.000 . . . . . . . . . . . 6370 1
154 . 1 1 27 27 THR HG21 H 1 0.950 0.000 . . . . . . . . . . . 6370 1
155 . 1 1 27 27 THR HG22 H 1 0.950 0.000 . . . . . . . . . . . 6370 1
156 . 1 1 27 27 THR HG23 H 1 0.950 0.000 . . . . . . . . . . . 6370 1
157 . 1 1 28 28 GLY H H 1 7.456 0.000 . . . . . . . . . . . 6370 1
158 . 1 1 28 28 GLY HA2 H 1 3.020 0.000 . . . . . . . . . . . 6370 1
159 . 1 1 28 28 GLY HA3 H 1 3.855 0.002 . . . . . . . . . . . 6370 1
160 . 1 1 29 29 SER H H 1 7.762 0.000 . . . . . . . . . . . 6370 1
161 . 1 1 29 29 SER HA H 1 5.200 0.000 . . . . . . . . . . . 6370 1
162 . 1 1 29 29 SER HB2 H 1 3.355 0.001 . . . . . . . . . . . 6370 1
163 . 1 1 29 29 SER HB3 H 1 3.820 0.001 . . . . . . . . . . . 6370 1
164 . 1 1 30 30 CYS H H 1 8.695 0.000 . . . . . . . . . . . 6370 1
165 . 1 1 30 30 CYS HA H 1 4.891 0.000 . . . . . . . . . . . 6370 1
166 . 1 1 30 30 CYS HB2 H 1 3.157 0.000 . . . . . . . . . . . 6370 1
167 . 1 1 30 30 CYS HB3 H 1 3.235 0.000 . . . . . . . . . . . 6370 1
168 . 1 1 31 31 GLY H H 1 8.673 0.000 . . . . . . . . . . . 6370 1
169 . 1 1 31 31 GLY HA2 H 1 3.608 0.000 . . . . . . . . . . . 6370 1
170 . 1 1 31 31 GLY HA3 H 1 3.935 0.000 . . . . . . . . . . . 6370 1
171 . 1 1 32 32 TYR H H 1 7.732 0.000 . . . . . . . . . . . 6370 1
172 . 1 1 32 32 TYR HA H 1 4.241 0.000 . . . . . . . . . . . 6370 1
173 . 1 1 32 32 TYR HB2 H 1 2.512 0.000 . . . . . . . . . . . 6370 1
174 . 1 1 32 32 TYR HB3 H 1 2.691 0.000 . . . . . . . . . . . 6370 1
175 . 1 1 32 32 TYR HD1 H 1 6.872 0.002 . . . . . . . . . . . 6370 1
176 . 1 1 32 32 TYR HE1 H 1 6.507 0.001 . . . . . . . . . . . 6370 1
177 . 1 1 33 33 PHE H H 1 8.414 0.000 . . . . . . . . . . . 6370 1
178 . 1 1 33 33 PHE HA H 1 3.904 0.000 . . . . . . . . . . . 6370 1
179 . 1 1 33 33 PHE HB2 H 1 2.581 0.000 . . . . . . . . . . . 6370 1
180 . 1 1 33 33 PHE HB3 H 1 2.719 0.001 . . . . . . . . . . . 6370 1
181 . 1 1 33 33 PHE HD1 H 1 6.661 0.000 . . . . . . . . . . . 6370 1
182 . 1 1 33 33 PHE HE1 H 1 7.022 0.000 . . . . . . . . . . . 6370 1
183 . 1 1 34 34 LEU H H 1 7.828 0.000 . . . . . . . . . . . 6370 1
184 . 1 1 34 34 LEU HB2 H 1 1.594 0.000 . . . . . . . . . . . 6370 1
185 . 1 1 34 34 LEU HD11 H 1 0.488 0.000 . . . . . . . . . . . 6370 1
186 . 1 1 34 34 LEU HD12 H 1 0.488 0.000 . . . . . . . . . . . 6370 1
187 . 1 1 34 34 LEU HD13 H 1 0.488 0.000 . . . . . . . . . . . 6370 1
188 . 1 1 34 34 LEU HD21 H 1 0.640 0.000 . . . . . . . . . . . 6370 1
189 . 1 1 34 34 LEU HD22 H 1 0.640 0.000 . . . . . . . . . . . 6370 1
190 . 1 1 34 34 LEU HD23 H 1 0.640 0.000 . . . . . . . . . . . 6370 1
191 . 1 1 35 35 GLY H H 1 8.480 0.000 . . . . . . . . . . . 6370 1
192 . 1 1 35 35 GLY HA2 H 1 4.152 0.000 . . . . . . . . . . . 6370 1
193 . 1 1 35 35 GLY HA3 H 1 4.232 0.000 . . . . . . . . . . . 6370 1
194 . 1 1 36 36 ILE H H 1 8.535 0.000 . . . . . . . . . . . 6370 1
195 . 1 1 36 36 ILE HA H 1 4.864 0.000 . . . . . . . . . . . 6370 1
196 . 1 1 36 36 ILE HB H 1 1.492 0.002 . . . . . . . . . . . 6370 1
197 . 1 1 36 36 ILE HG21 H 1 0.600 0.004 . . . . . . . . . . . 6370 1
198 . 1 1 36 36 ILE HG22 H 1 0.600 0.004 . . . . . . . . . . . 6370 1
199 . 1 1 36 36 ILE HG23 H 1 0.600 0.004 . . . . . . . . . . . 6370 1
200 . 1 1 36 36 ILE HG12 H 1 0.846 0.004 . . . . . . . . . . . 6370 1
201 . 1 1 36 36 ILE HG13 H 1 1.189 0.002 . . . . . . . . . . . 6370 1
202 . 1 1 36 36 ILE HD11 H 1 0.323 0.002 . . . . . . . . . . . 6370 1
203 . 1 1 36 36 ILE HD12 H 1 0.323 0.002 . . . . . . . . . . . 6370 1
204 . 1 1 36 36 ILE HD13 H 1 0.323 0.002 . . . . . . . . . . . 6370 1
205 . 1 1 37 37 CYS H H 1 9.007 0.000 . . . . . . . . . . . 6370 1
206 . 1 1 37 37 CYS HA H 1 5.038 0.000 . . . . . . . . . . . 6370 1
207 . 1 1 37 37 CYS HB2 H 1 2.014 0.000 . . . . . . . . . . . 6370 1
208 . 1 1 37 37 CYS HB3 H 1 3.242 0.000 . . . . . . . . . . . 6370 1
209 . 1 1 38 38 CYS H H 1 8.571 0.001 . . . . . . . . . . . 6370 1
210 . 1 1 38 38 CYS HA H 1 4.408 0.002 . . . . . . . . . . . 6370 1
211 . 1 1 38 38 CYS HB2 H 1 1.063 0.000 . . . . . . . . . . . 6370 1
212 . 1 1 38 38 CYS HB3 H 1 1.869 0.003 . . . . . . . . . . . 6370 1
213 . 1 1 39 39 TYR H H 1 7.716 0.000 . . . . . . . . . . . 6370 1
214 . 1 1 39 39 TYR HA H 1 4.777 0.001 . . . . . . . . . . . 6370 1
215 . 1 1 39 39 TYR HB2 H 1 2.288 0.000 . . . . . . . . . . . 6370 1
216 . 1 1 39 39 TYR HB3 H 1 2.830 0.002 . . . . . . . . . . . 6370 1
217 . 1 1 39 39 TYR HD1 H 1 6.312 0.001 . . . . . . . . . . . 6370 1
218 . 1 1 39 39 TYR HE1 H 1 6.363 0.001 . . . . . . . . . . . 6370 1
219 . 1 1 40 40 PRO HA H 1 4.930 0.003 . . . . . . . . . . . 6370 1
220 . 1 1 40 40 PRO HB2 H 1 2.069 0.000 . . . . . . . . . . . 6370 1
221 . 1 1 40 40 PRO HB3 H 1 2.399 0.000 . . . . . . . . . . . 6370 1
222 . 1 1 40 40 PRO HG2 H 1 1.722 0.000 . . . . . . . . . . . 6370 1
223 . 1 1 40 40 PRO HG3 H 1 1.831 0.001 . . . . . . . . . . . 6370 1
224 . 1 1 40 40 PRO HD2 H 1 3.934 0.000 . . . . . . . . . . . 6370 1
225 . 1 1 41 41 VAL H H 1 8.266 0.000 . . . . . . . . . . . 6370 1
226 . 1 1 41 41 VAL HA H 1 3.812 0.001 . . . . . . . . . . . 6370 1
227 . 1 1 41 41 VAL HB H 1 1.850 0.000 . . . . . . . . . . . 6370 1
228 . 1 1 41 41 VAL HG11 H 1 0.707 0.001 . . . . . . . . . . . 6370 1
229 . 1 1 41 41 VAL HG12 H 1 0.707 0.001 . . . . . . . . . . . 6370 1
230 . 1 1 41 41 VAL HG13 H 1 0.707 0.001 . . . . . . . . . . . 6370 1
231 . 1 1 41 41 VAL HG21 H 1 0.760 0.000 . . . . . . . . . . . 6370 1
232 . 1 1 41 41 VAL HG22 H 1 0.760 0.000 . . . . . . . . . . . 6370 1
233 . 1 1 41 41 VAL HG23 H 1 0.760 0.000 . . . . . . . . . . . 6370 1
234 . 1 1 42 42 ASP H H 1 8.034 0.000 . . . . . . . . . . . 6370 1
235 . 1 1 42 42 ASP HA H 1 4.377 0.000 . . . . . . . . . . . 6370 1
236 . 1 1 42 42 ASP HB2 H 1 2.610 0.000 . . . . . . . . . . . 6370 1
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