data_16693
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16693
_Entry.Title
;
Solution Structure of a Novel hKv1.1 inhibiting scorpion toxin from Mesibuthus tamulus
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-01-26
_Entry.Accession_date 2010-01-26
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_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 'Senthil Kumar' G. . . . 16693
2 Sanjeev Upadhyay . . . 16693
3 Mathew 'M. K.' . . . 16693
4 Siddhartha 'P. Sarma' . . . 16693
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 16693
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
BTK-2 . 16693
Kv1.1 . 16693
'Scorpion Toxin' . 16693
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16693
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 114 16693
'15N chemical shifts' 31 16693
'1H chemical shifts' 145 16693
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2011-03-24 2010-01-26 update BMRB 'update entry citation' 16693
1 . . 2011-01-25 2010-01-26 original author 'original release' 16693
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2KTC 'BMRB Entry Tracking System' 16693
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16693
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 21256986
_Citation.Full_citation .
_Citation.Title 'Solution structure of BTK-2, a novel hK(v)1.1 inhibiting scorpion toxin, from the eastern Indian scorpion Mesobuthus tamulus.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biochim. Biophys. Acta'
_Citation.Journal_name_full 'Biochimica et biophysica acta'
_Citation.Journal_volume 1814
_Citation.Journal_issue 4
_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 459
_Citation.Page_last 469
_Citation.Year 2011
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 'G. Senthil' Kumar . . . 16693 1
2 Sanjeev Upadhyay . . . 16693 1
3 M. Mathew . K. . 16693 1
4 Siddhartha Sarma . P. . 16693 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16693
_Assembly.ID 1
_Assembly.Name BTK2
_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 BTK2 1 $BTK2 A . yes native no no . . . 16693 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_BTK2
_Entity.Sf_category entity
_Entity.Sf_framecode BTK2
_Entity.Entry_ID 16693
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name BTK2
_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
;
GSVGCAECPMHCKGKMAKPT
CENEVCKCNIGKKD
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details 'GS at the N-terminus is due to cloning exigencies'
_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 34
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_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 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 2KTC . "Solution Structure Of A Novel Hkv1.1 Inhibiting Scorpion Toxin From Mesibuthus Tamulus" . . . . . 100.00 34 100.00 100.00 5.92e-14 . . . . 16693 1
2 no SP P60209 . "RecName: Full=Potassium channel toxin alpha-KTx 9.4; AltName: Full=Bt BTK-2; AltName: Full=Toxin BTK-2" . . . . . 94.12 32 100.00 100.00 1.55e-12 . . . . 16693 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 . 16693 1
2 . SER . 16693 1
3 . VAL . 16693 1
4 . GLY . 16693 1
5 . CYS . 16693 1
6 . ALA . 16693 1
7 . GLU . 16693 1
8 . CYS . 16693 1
9 . PRO . 16693 1
10 . MET . 16693 1
11 . HIS . 16693 1
12 . CYS . 16693 1
13 . LYS . 16693 1
14 . GLY . 16693 1
15 . LYS . 16693 1
16 . MET . 16693 1
17 . ALA . 16693 1
18 . LYS . 16693 1
19 . PRO . 16693 1
20 . THR . 16693 1
21 . CYS . 16693 1
22 . GLU . 16693 1
23 . ASN . 16693 1
24 . GLU . 16693 1
25 . VAL . 16693 1
26 . CYS . 16693 1
27 . LYS . 16693 1
28 . CYS . 16693 1
29 . ASN . 16693 1
30 . ILE . 16693 1
31 . GLY . 16693 1
32 . LYS . 16693 1
33 . LYS . 16693 1
34 . ASP . 16693 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 16693 1
. SER 2 2 16693 1
. VAL 3 3 16693 1
. GLY 4 4 16693 1
. CYS 5 5 16693 1
. ALA 6 6 16693 1
. GLU 7 7 16693 1
. CYS 8 8 16693 1
. PRO 9 9 16693 1
. MET 10 10 16693 1
. HIS 11 11 16693 1
. CYS 12 12 16693 1
. LYS 13 13 16693 1
. GLY 14 14 16693 1
. LYS 15 15 16693 1
. MET 16 16 16693 1
. ALA 17 17 16693 1
. LYS 18 18 16693 1
. PRO 19 19 16693 1
. THR 20 20 16693 1
. CYS 21 21 16693 1
. GLU 22 22 16693 1
. ASN 23 23 16693 1
. GLU 24 24 16693 1
. VAL 25 25 16693 1
. CYS 26 26 16693 1
. LYS 27 27 16693 1
. CYS 28 28 16693 1
. ASN 29 29 16693 1
. ILE 30 30 16693 1
. GLY 31 31 16693 1
. LYS 32 32 16693 1
. LYS 33 33 16693 1
. ASP 34 34 16693 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 16693
_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 $BTK2 . 34647 organism . 'Buthus tamulus' 'Indian red scorpion' . . Eukaryota Metazoa Buthus tamulus . . . . . . . . . . . . . . . . . . . . . 16693 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 16693
_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 $BTK2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet21 . . . . . . 16693 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_15N_13C_BTK2
_Sample.Sf_category sample
_Sample.Sf_framecode 15N_13C_BTK2
_Sample.Entry_ID 16693
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '99% CD3OH, or 99% CD3OD or 90%/10% H20/D20'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system methanol
_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 BTK2 '[U-99% 13C; U-99% 15N]' . . 1 $BTK2 . . . 1 2 mM . . . . 16693 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 16693
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '99% CD3OH, or 99% CD3OD or 90%/10% H20/D20'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system methanol
_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 BTK2 'natural abundance' . . 1 $BTK2 . . . 1 2 mM . . . . 16693 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 16693
_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 7 . pH 16693 1
pressure 1 . atm 16693 1
temperature 298 . K 16693 1
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 16693
_Software.ID 1
_Software.Name 'X-PLOR NIH'
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16693 1
'Koradi, Billeter and Wuthrich' . . 16693 1
Kraulis . . 16693 1
'Schwieters, Kuszewski, Tjandra and Clore' . . 16693 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 16693 1
'data analysis' 16693 1
'structure solution' 16693 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 16693
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'A triple resonance probe equipped with z-axis pulse field gradients'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 16693
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details 'Equipped with z-axis pulsed field gradients'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_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 16693
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 700 'A triple resonance probe equipped with z-axis pulse field gradients' . . 16693 1
2 spectrometer_2 Bruker Avance . 500 'Equipped with z-axis pulsed field gradients' . . 16693 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 16693
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
6 '3D C(CO)NH' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
7 '3D HNCO' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
8 '3D HNCACB' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
9 '3D H(CCO)NH' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
10 '3D HCCH-COSY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
11 '3D HNHA' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1
14 '3D HACAHBCOSY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 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 16693
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 methanol protons . . . . ppm 39.00 na indirect 0.251449530 . . . . . . . . . 16693 1
H 1 methanol protons . . . . ppm 3.300 na indirect 1.0 . . . . . . . . . 16693 1
N 15 methanol protons . . . . ppm 118.0 na indirect 0.101329118 . . . . . . . . . 16693 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 16693
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 16693 1
2 '2D 1H-13C HSQC' . . . 16693 1
6 '3D C(CO)NH' . . . 16693 1
7 '3D HNCO' . . . 16693 1
8 '3D HNCACB' . . . 16693 1
9 '3D H(CCO)NH' . . . 16693 1
10 '3D HCCH-COSY' . . . 16693 1
12 '3D 1H-15N NOESY' . . . 16693 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 $X-PLOR_NIH . . 16693 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 GLY C C 13 168.380 . . 1 . . . . 1 GLY C . 16693 1
2 . 1 1 1 1 GLY CA C 13 40.460 . . 1 . . . . 1 GLY CA . 16693 1
3 . 1 1 2 2 SER H H 1 8.487 . . 1 . . . . 2 SER H . 16693 1
4 . 1 1 2 2 SER HA H 1 4.618 . . 1 . . . . 2 SER HA . 16693 1
5 . 1 1 2 2 SER HB2 H 1 3.865 . . . . . . . 2 SER HB2 . 16693 1
6 . 1 1 2 2 SER HB3 H 1 3.987 . . . . . . . 2 SER HB3 . 16693 1
7 . 1 1 2 2 SER C C 13 173.790 . . 1 . . . . 2 SER C . 16693 1
8 . 1 1 2 2 SER CA C 13 54.830 . . 1 . . . . 2 SER CA . 16693 1
9 . 1 1 2 2 SER CB C 13 62.090 . . 1 . . . . 2 SER CB . 16693 1
10 . 1 1 2 2 SER N N 15 112.950 . . 1 . . . . 2 SER N . 16693 1
11 . 1 1 3 3 VAL H H 1 8.612 . . 1 . . . . 3 VAL H . 16693 1
12 . 1 1 3 3 VAL HA H 1 3.988 . . 1 . . . . 3 VAL HA . 16693 1
13 . 1 1 3 3 VAL HB H 1 2.019 . . 1 . . . . 3 VAL HB . 16693 1
14 . 1 1 3 3 VAL HG11 H 1 0.912 . . . . . . . 3 VAL MG1 . 16693 1
15 . 1 1 3 3 VAL HG12 H 1 0.912 . . . . . . . 3 VAL MG1 . 16693 1
16 . 1 1 3 3 VAL HG13 H 1 0.912 . . . . . . . 3 VAL MG1 . 16693 1
17 . 1 1 3 3 VAL C C 13 176.020 . . 1 . . . . 3 VAL C . 16693 1
18 . 1 1 3 3 VAL CA C 13 61.310 . . 1 . . . . 3 VAL CA . 16693 1
19 . 1 1 3 3 VAL CB C 13 29.660 . . 1 . . . . 3 VAL CB . 16693 1
20 . 1 1 3 3 VAL N N 15 121.200 . . 1 . . . . 3 VAL N . 16693 1
21 . 1 1 4 4 GLY H H 1 8.486 . . 1 . . . . 4 GLY H . 16693 1
22 . 1 1 4 4 GLY C C 13 175.160 . . 1 . . . . 4 GLY C . 16693 1
23 . 1 1 4 4 GLY CA C 13 43.380 . . 1 . . . . 4 GLY CA . 16693 1
24 . 1 1 4 4 GLY N N 15 107.760 . . 1 . . . . 4 GLY N . 16693 1
25 . 1 1 5 5 CYS H H 1 8.121 . . 1 . . . . 5 CYS H . 16693 1
26 . 1 1 5 5 CYS HA H 1 4.379 . . 1 . . . . 5 CYS HA . 16693 1
27 . 1 1 5 5 CYS C C 13 175.850 . . 1 . . . . 5 CYS C . 16693 1
28 . 1 1 5 5 CYS CA C 13 55.310 . . 1 . . . . 5 CYS CA . 16693 1
29 . 1 1 5 5 CYS CB C 13 36.270 . . 1 . . . . 5 CYS CB . 16693 1
30 . 1 1 5 5 CYS N N 15 117.300 . . 1 . . . . 5 CYS N . 16693 1
31 . 1 1 6 6 ALA H H 1 8.493 . . 1 . . . . 6 ALA H . 16693 1
32 . 1 1 6 6 ALA HA H 1 4.063 . . 1 . . . . 6 ALA HA . 16693 1
33 . 1 1 6 6 ALA HB1 H 1 1.490 . . 1 . . . . 6 ALA MB . 16693 1
34 . 1 1 6 6 ALA HB2 H 1 1.490 . . 1 . . . . 6 ALA MB . 16693 1
35 . 1 1 6 6 ALA HB3 H 1 1.490 . . 1 . . . . 6 ALA MB . 16693 1
36 . 1 1 6 6 ALA C C 13 177.480 . . 1 . . . . 6 ALA C . 16693 1
37 . 1 1 6 6 ALA CA C 13 52.560 . . 1 . . . . 6 ALA CA . 16693 1
38 . 1 1 6 6 ALA CB C 13 15.130 . . 1 . . . . 6 ALA CB . 16693 1
39 . 1 1 6 6 ALA N N 15 122.000 . . 1 . . . . 6 ALA N . 16693 1
40 . 1 1 7 7 GLU H H 1 7.709 . . 1 . . . . 7 GLU H . 16693 1
41 . 1 1 7 7 GLU HA H 1 4.462 . . 1 . . . . 7 GLU HA . 16693 1
42 . 1 1 7 7 GLU HB2 H 1 2.032 . . . . . . . 7 GLU HB2 . 16693 1
43 . 1 1 7 7 GLU HB3 H 1 2.263 . . . . . . . 7 GLU HB3 . 16693 1
44 . 1 1 7 7 GLU HG2 H 1 2.459 . . . . . . . 7 GLU HG2 . 16693 1
45 . 1 1 7 7 GLU HG3 H 1 2.495 . . . . . . . 7 GLU HG3 . 16693 1
46 . 1 1 7 7 GLU C C 13 176.020 . . 1 . . . . 7 GLU C . 16693 1
47 . 1 1 7 7 GLU CA C 13 52.910 . . 1 . . . . 7 GLU CA . 16693 1
48 . 1 1 7 7 GLU CB C 13 25.840 . . 1 . . . . 7 GLU CB . 16693 1
49 . 1 1 7 7 GLU CG C 13 30.180 . . 1 . . . . 7 GLU CG . 16693 1
50 . 1 1 7 7 GLU N N 15 110.610 . . 1 . . . . 7 GLU N . 16693 1
51 . 1 1 8 8 CYS H H 1 7.695 . . 1 . . . . 8 CYS H . 16693 1
52 . 1 1 8 8 CYS HA H 1 4.781 . . 1 . . . . 8 CYS HA . 16693 1
53 . 1 1 8 8 CYS HB2 H 1 3.117 . . . . . . . 8 CYS HB2 . 16693 1
54 . 1 1 8 8 CYS HB3 H 1 3.526 . . . . . . . 8 CYS HB3 . 16693 1
55 . 1 1 8 8 CYS CA C 13 54.750 . . 1 . . . . 8 CYS CA . 16693 1
56 . 1 1 8 8 CYS CB C 13 30.470 . . 1 . . . . 8 CYS CB . 16693 1
57 . 1 1 8 8 CYS N N 15 120.380 . . 1 . . . . 8 CYS N . 16693 1
58 . 1 1 9 9 PRO HA H 1 4.148 . . 1 . . . . 9 PRO HA . 16693 1
59 . 1 1 9 9 PRO HB2 H 1 1.857 . . . . . . . 9 PRO HB2 . 16693 1
60 . 1 1 9 9 PRO HB3 H 1 2.363 . . . . . . . 9 PRO HB3 . 16693 1
61 . 1 1 9 9 PRO HD2 H 1 3.664 . . . . . . . 9 PRO HD2 . 16693 1
62 . 1 1 9 9 PRO HD3 H 1 3.860 . . . . . . . 9 PRO HD3 . 16693 1
63 . 1 1 9 9 PRO HG2 H 1 1.844 . . . . . . . 9 PRO HG2 . 16693 1
64 . 1 1 9 9 PRO HG3 H 1 2.152 . . . . . . . 9 PRO HG3 . 16693 1
65 . 1 1 9 9 PRO C C 13 176.540 . . 1 . . . . 9 PRO C . 16693 1
66 . 1 1 9 9 PRO CA C 13 63.820 . . 1 . . . . 9 PRO CA . 16693 1
67 . 1 1 9 9 PRO CB C 13 28.170 . . 1 . . . . 9 PRO CB . 16693 1
68 . 1 1 9 9 PRO CD C 13 47.770 . . 1 . . . . 9 PRO CD . 16693 1
69 . 1 1 9 9 PRO CG C 13 25.910 . . 1 . . . . 9 PRO CG . 16693 1
70 . 1 1 10 10 MET H H 1 7.468 . . 1 . . . . 10 MET H . 16693 1
71 . 1 1 10 10 MET HA H 1 4.202 . . 1 . . . . 10 MET HA . 16693 1
72 . 1 1 10 10 MET HB2 H 1 2.046 . . . . . . . 10 MET HB2 . 16693 1
73 . 1 1 10 10 MET HB3 H 1 2.120 . . . . . . . 10 MET HB3 . 16693 1
74 . 1 1 10 10 MET C C 13 176.200 . . 1 . . . . 10 MET C . 16693 1
75 . 1 1 10 10 MET CA C 13 55.100 . . 1 . . . . 10 MET CA . 16693 1
76 . 1 1 10 10 MET CB C 13 29.480 . . 1 . . . . 10 MET CB . 16693 1
77 . 1 1 10 10 MET CG C 13 26.770 . . 1 . . . . 10 MET CG . 16693 1
78 . 1 1 10 10 MET N N 15 111.930 . . 1 . . . . 10 MET N . 16693 1
79 . 1 1 11 11 HIS H H 1 8.021 . . 1 . . . . 11 HIS H . 16693 1
80 . 1 1 11 11 HIS HA H 1 4.509 . . 1 . . . . 11 HIS HA . 16693 1
81 . 1 1 11 11 HIS HB2 H 1 3.196 . . . . . . . 11 HIS HB2 . 16693 1
82 . 1 1 11 11 HIS HB3 H 1 3.445 . . . . . . . 11 HIS HB3 . 16693 1
83 . 1 1 11 11 HIS C C 13 173.270 . . 1 . . . . 11 HIS C . 16693 1
84 . 1 1 11 11 HIS CA C 13 54.690 . . 1 . . . . 11 HIS CA . 16693 1
85 . 1 1 11 11 HIS CB C 13 26.850 . . 1 . . . . 11 HIS CB . 16693 1
86 . 1 1 11 11 HIS N N 15 114.530 . . 1 . . . . 11 HIS N . 16693 1
87 . 1 1 12 12 CYS H H 1 7.912 . . 1 . . . . 12 CYS H . 16693 1
88 . 1 1 12 12 CYS HA H 1 4.718 . . 1 . . . . 12 CYS HA . 16693 1
89 . 1 1 12 12 CYS HB2 H 1 2.450 . . . . . . . 12 CYS HB2 . 16693 1
90 . 1 1 12 12 CYS HB3 H 1 2.973 . . . . . . . 12 CYS HB3 . 16693 1
91 . 1 1 12 12 CYS C C 13 173.360 . . 1 . . . . 12 CYS C . 16693 1
92 . 1 1 12 12 CYS CA C 13 51.470 . . 1 . . . . 12 CYS CA . 16693 1
93 . 1 1 12 12 CYS CB C 13 34.480 . . 1 . . . . 12 CYS CB . 16693 1
94 . 1 1 12 12 CYS N N 15 115.940 . . 1 . . . . 12 CYS N . 16693 1
95 . 1 1 13 13 LYS H H 1 8.021 . . 1 . . . . 13 LYS H . 16693 1
96 . 1 1 13 13 LYS HA H 1 4.366 . . 1 . . . . 13 LYS HA . 16693 1
97 . 1 1 13 13 LYS HB2 H 1 1.864 . . . . . . . 13 LYS HB2 . 16693 1
98 . 1 1 13 13 LYS HB3 H 1 1.883 . . . . . . . 13 LYS HB3 . 16693 1
99 . 1 1 13 13 LYS C C 13 176.110 . . 1 . . . . 13 LYS C . 16693 1
100 . 1 1 13 13 LYS CA C 13 54.560 . . 1 . . . . 13 LYS CA . 16693 1
101 . 1 1 13 13 LYS CB C 13 30.840 . . 1 . . . . 13 LYS CB . 16693 1
102 . 1 1 13 13 LYS N N 15 120.650 . . 1 . . . . 13 LYS N . 16693 1
103 . 1 1 14 14 GLY H H 1 8.298 . . 1 . . . . 14 GLY H . 16693 1
104 . 1 1 14 14 GLY HA2 H 1 3.789 . . . . . . . 14 GLY HA2 . 16693 1
105 . 1 1 14 14 GLY HA3 H 1 4.121 . . . . . . . 14 GLY HA3 . 16693 1
106 . 1 1 14 14 GLY CA C 13 42.480 . . 1 . . . . 14 GLY CA . 16693 1
107 . 1 1 14 14 GLY N N 15 106.390 . . 1 . . . . 14 GLY N . 16693 1
108 . 1 1 15 15 LYS HA H 1 4.255 . . 1 . . . . 15 LYS HA . 16693 1
109 . 1 1 15 15 LYS HB2 H 1 1.745 . . . . . . . 15 LYS HB2 . 16693 1
110 . 1 1 15 15 LYS HB3 H 1 1.890 . . . . . . . 15 LYS HB3 . 16693 1
111 . 1 1 15 15 LYS C C 13 174.910 . . 1 . . . . 15 LYS C . 16693 1
112 . 1 1 15 15 LYS CA C 13 53.980 . . 1 . . . . 15 LYS CA . 16693 1
113 . 1 1 15 15 LYS CB C 13 30.190 . . 1 . . . . 15 LYS CB . 16693 1
114 . 1 1 15 15 LYS CD C 13 39.240 . . 1 . . . . 15 LYS CD . 16693 1
115 . 1 1 15 15 LYS CG C 13 22.350 . . 1 . . . . 15 LYS CG . 16693 1
116 . 1 1 16 16 MET H H 1 8.280 . . 1 . . . . 16 MET H . 16693 1
117 . 1 1 16 16 MET HA H 1 4.402 . . 1 . . . . 16 MET HA . 16693 1
118 . 1 1 16 16 MET HB2 H 1 2.087 . . . . . . . 16 MET HB2 . 16693 1
119 . 1 1 16 16 MET HB3 H 1 2.255 . . . . . . . 16 MET HB3 . 16693 1
120 . 1 1 16 16 MET C C 13 173.450 . . 1 . . . . 16 MET C . 16693 1
121 . 1 1 16 16 MET CA C 13 52.370 . . 1 . . . . 16 MET CA . 16693 1
122 . 1 1 16 16 MET CB C 13 28.470 . . 1 . . . . 16 MET CB . 16693 1
123 . 1 1 16 16 MET CG C 13 30.160 . . 1 . . . . 16 MET CG . 16693 1
124 . 1 1 16 16 MET N N 15 115.270 . . 1 . . . . 16 MET N . 16693 1
125 . 1 1 17 17 ALA H H 1 7.398 . . 1 . . . . 17 ALA H . 16693 1
126 . 1 1 17 17 ALA HA H 1 4.596 . . 1 . . . . 17 ALA HA . 16693 1
127 . 1 1 17 17 ALA HB1 H 1 1.197 . . 1 . . . . 17 ALA MB . 16693 1
128 . 1 1 17 17 ALA HB2 H 1 1.197 . . 1 . . . . 17 ALA MB . 16693 1
129 . 1 1 17 17 ALA HB3 H 1 1.197 . . 1 . . . . 17 ALA MB . 16693 1
130 . 1 1 17 17 ALA C C 13 174.990 . . 1 . . . . 17 ALA C . 16693 1
131 . 1 1 17 17 ALA CA C 13 48.470 . . 1 . . . . 17 ALA CA . 16693 1
132 . 1 1 17 17 ALA CB C 13 18.730 . . 1 . . . . 17 ALA CB . 16693 1
133 . 1 1 17 17 ALA N N 15 120.100 . . 1 . . . . 17 ALA N . 16693 1
134 . 1 1 18 18 LYS H H 1 8.507 . . 1 . . . . 18 LYS H . 16693 1
135 . 1 1 18 18 LYS HA H 1 4.769 . . 1 . . . . 18 LYS HA . 16693 1
136 . 1 1 18 18 LYS HB2 H 1 1.648 . . . . . . . 18 LYS HB2 . 16693 1
137 . 1 1 18 18 LYS HB3 H 1 1.750 . . . . . . . 18 LYS HB3 . 16693 1
138 . 1 1 18 18 LYS CA C 13 50.210 . . 1 . . . . 18 LYS CA . 16693 1
139 . 1 1 18 18 LYS CB C 13 31.100 . . 1 . . . . 18 LYS CB . 16693 1
140 . 1 1 18 18 LYS N N 15 119.420 . . 1 . . . . 18 LYS N . 16693 1
141 . 1 1 19 19 PRO HA H 1 4.109 . . 1 . . . . 19 PRO HA . 16693 1
142 . 1 1 19 19 PRO HB2 H 1 1.985 . . . . . . . 19 PRO HB2 . 16693 1
143 . 1 1 19 19 PRO HB3 H 1 1.834 . . . . . . . 19 PRO HB3 . 16693 1
144 . 1 1 19 19 PRO HG2 H 1 1.911 . . . . . . . 19 PRO HG2 . 16693 1
145 . 1 1 19 19 PRO HG3 H 1 2.243 . . . . . . . 19 PRO HG3 . 16693 1
146 . 1 1 19 19 PRO C C 13 175.590 . . 1 . . . . 19 PRO C . 16693 1
147 . 1 1 19 19 PRO CA C 13 60.190 . . 1 . . . . 19 PRO CA . 16693 1
148 . 1 1 19 19 PRO CB C 13 30.160 . . 1 . . . . 19 PRO CB . 16693 1
149 . 1 1 19 19 PRO CD C 13 47.750 . . 1 . . . . 19 PRO CD . 16693 1
150 . 1 1 19 19 PRO CG C 13 24.060 . . 1 . . . . 19 PRO CG . 16693 1
151 . 1 1 20 20 THR H H 1 8.820 . . 1 . . . . 20 THR H . 16693 1
152 . 1 1 20 20 THR HA H 1 4.471 . . 1 . . . . 20 THR HA . 16693 1
153 . 1 1 20 20 THR HB H 1 4.090 . . 1 . . . . 20 THR HB . 16693 1
154 . 1 1 20 20 THR HG21 H 1 1.119 . . 1 . . . . 20 THR HG1 . 16693 1
155 . 1 1 20 20 THR HG22 H 1 1.119 . . 1 . . . . 20 THR HG1 . 16693 1
156 . 1 1 20 20 THR HG23 H 1 1.119 . . 1 . . . . 20 THR HG1 . 16693 1
157 . 1 1 20 20 THR C C 13 171.210 . . 1 . . . . 20 THR C . 16693 1
158 . 1 1 20 20 THR CA C 13 58.430 . . 1 . . . . 20 THR CA . 16693 1
159 . 1 1 20 20 THR CB C 13 69.180 . . 1 . . . . 20 THR CB . 16693 1
160 . 1 1 20 20 THR CG2 C 13 18.370 . . 1 . . . . 20 THR CG2 . 16693 1
161 . 1 1 20 20 THR N N 15 114.960 . . 1 . . . . 20 THR N . 16693 1
162 . 1 1 21 21 CYS H H 1 8.820 . . 1 . . . . 21 CYS H . 16693 1
163 . 1 1 21 21 CYS HA H 1 5.373 . . 1 . . . . 21 CYS HA . 16693 1
164 . 1 1 21 21 CYS HB2 H 1 3.028 . . . . . . . 21 CYS HB2 . 16693 1
165 . 1 1 21 21 CYS HB3 H 1 3.068 . . . . . . . 21 CYS HB3 . 16693 1
166 . 1 1 21 21 CYS C C 13 172.670 . . 1 . . . . 21 CYS C . 16693 1
167 . 1 1 21 21 CYS CA C 13 51.640 . . 1 . . . . 21 CYS CA . 16693 1
168 . 1 1 21 21 CYS CB C 13 40.750 . . 1 . . . . 21 CYS CB . 16693 1
169 . 1 1 21 21 CYS N N 15 121.190 . . 1 . . . . 21 CYS N . 16693 1
170 . 1 1 22 22 GLU H H 1 8.618 . . 1 . . . . 22 GLU H . 16693 1
171 . 1 1 22 22 GLU HA H 1 4.532 . . 1 . . . . 22 GLU HA . 16693 1
172 . 1 1 22 22 GLU HB2 H 1 1.867 . . . . . . . 22 GLU HB2 . 16693 1
173 . 1 1 22 22 GLU HB3 H 1 1.984 . . . . . . . 22 GLU HB3 . 16693 1
174 . 1 1 22 22 GLU C C 13 174.560 . . 1 . . . . 22 GLU C . 16693 1
175 . 1 1 22 22 GLU CA C 13 51.940 . . 1 . . . . 22 GLU CA . 16693 1
176 . 1 1 22 22 GLU CB C 13 27.560 . . 1 . . . . 22 GLU CB . 16693 1
177 . 1 1 22 22 GLU CG C 13 29.550 . . 1 . . . . 22 GLU CG . 16693 1
178 . 1 1 22 22 GLU N N 15 124.110 . . 1 . . . . 22 GLU N . 16693 1
179 . 1 1 23 23 ASN H H 1 9.248 . . 1 . . . . 23 ASN H . 16693 1
180 . 1 1 23 23 ASN HA H 1 4.220 . . 1 . . . . 23 ASN HA . 16693 1
181 . 1 1 23 23 ASN HB2 H 1 2.767 . . . . . . . 23 ASN HB2 . 16693 1
182 . 1 1 23 23 ASN HB3 H 1 2.994 . . . . . . . 23 ASN HB3 . 16693 1
183 . 1 1 23 23 ASN HD21 H 1 7.524 . . . . . . . 23 ASN HD21 . 16693 1
184 . 1 1 23 23 ASN HD22 H 1 6.937 . . . . . . . 23 ASN HD22 . 16693 1
185 . 1 1 23 23 ASN C C 13 172.760 . . 1 . . . . 23 ASN C . 16693 1
186 . 1 1 23 23 ASN CA C 13 52.500 . . 1 . . . . 23 ASN CA . 16693 1
187 . 1 1 23 23 ASN CB C 13 34.660 . . 1 . . . . 23 ASN CB . 16693 1
188 . 1 1 23 23 ASN N N 15 122.220 . . 1 . . . . 23 ASN N . 16693 1
189 . 1 1 23 23 ASN ND2 N 15 112.160 . . 1 . . . . 23 ASN ND2 . 16693 1
190 . 1 1 24 24 GLU H H 1 8.051 . . 1 . . . . 24 GLU H . 16693 1
191 . 1 1 24 24 GLU HA H 1 3.856 . . 1 . . . . 24 GLU HA . 16693 1
192 . 1 1 24 24 GLU C C 13 173.700 . . 1 . . . . 24 GLU C . 16693 1
193 . 1 1 24 24 GLU CA C 13 55.020 . . 1 . . . . 24 GLU CA . 16693 1
194 . 1 1 24 24 GLU CB C 13 23.610 . . 1 . . . . 24 GLU CB . 16693 1
195 . 1 1 24 24 GLU CG C 13 29.970 . . 1 . . . . 24 GLU CG . 16693 1
196 . 1 1 24 24 GLU N N 15 105.330 . . 1 . . . . 24 GLU N . 16693 1
197 . 1 1 25 25 VAL H H 1 7.901 . . 1 . . . . 25 VAL H . 16693 1
198 . 1 1 25 25 VAL HA H 1 4.242 . . 1 . . . . 25 VAL HA . 16693 1
199 . 1 1 25 25 VAL HB H 1 2.239 . . 1 . . . . 25 VAL HB . 16693 1
200 . 1 1 25 25 VAL HG11 H 1 0.956 . . . . . . . 25 VAL MG1 . 16693 1
201 . 1 1 25 25 VAL HG12 H 1 0.956 . . . . . . . 25 VAL MG1 . 16693 1
202 . 1 1 25 25 VAL HG13 H 1 0.956 . . . . . . . 25 VAL MG1 . 16693 1
203 . 1 1 25 25 VAL HG21 H 1 0.932 . . . . . . . 25 VAL MG2 . 16693 1
204 . 1 1 25 25 VAL HG22 H 1 0.932 . . . . . . . 25 VAL MG2 . 16693 1
205 . 1 1 25 25 VAL HG23 H 1 0.932 . . . . . . . 25 VAL MG2 . 16693 1
206 . 1 1 25 25 VAL C C 13 173.990 . . 1 . . . . 25 VAL C . 16693 1
207 . 1 1 25 25 VAL CA C 13 58.880 . . 1 . . . . 25 VAL CA . 16693 1
208 . 1 1 25 25 VAL CB C 13 31.000 . . 1 . . . . 25 VAL CB . 16693 1
209 . 1 1 25 25 VAL CG1 C 13 18.050 . . . . . . . 25 VAL CG1 . 16693 1
210 . 1 1 25 25 VAL N N 15 119.040 . . 1 . . . . 25 VAL N . 16693 1
211 . 1 1 26 26 CYS H H 1 8.465 . . 1 . . . . 26 CYS H . 16693 1
212 . 1 1 26 26 CYS HA H 1 4.980 . . 1 . . . . 26 CYS HA . 16693 1
213 . 1 1 26 26 CYS HB2 H 1 2.579 . . . . . . . 26 CYS HB2 . 16693 1
214 . 1 1 26 26 CYS HB3 H 1 2.958 . . . . . . . 26 CYS HB3 . 16693 1
215 . 1 1 26 26 CYS C C 13 172.500 . . 1 . . . . 26 CYS C . 16693 1
216 . 1 1 26 26 CYS CA C 13 51.840 . . 1 . . . . 26 CYS CA . 16693 1
217 . 1 1 26 26 CYS CB C 13 33.780 . . 1 . . . . 26 CYS CB . 16693 1
218 . 1 1 26 26 CYS N N 15 123.400 . . 1 . . . . 26 CYS N . 16693 1
219 . 1 1 27 27 LYS H H 1 9.104 . . 1 . . . . 27 LYS H . 16693 1
220 . 1 1 27 27 LYS HA H 1 4.629 . . 1 . . . . 27 LYS HA . 16693 1
221 . 1 1 27 27 LYS HB2 H 1 1.653 . . . . . . . 27 LYS HB2 . 16693 1
222 . 1 1 27 27 LYS HB3 H 1 1.769 . . . . . . . 27 LYS HB3 . 16693 1
223 . 1 1 27 27 LYS C C 13 173.990 . . 1 . . . . 27 LYS C . 16693 1
224 . 1 1 27 27 LYS CA C 13 51.850 . . 1 . . . . 27 LYS CA . 16693 1
225 . 1 1 27 27 LYS CB C 13 32.610 . . 1 . . . . 27 LYS CB . 16693 1
226 . 1 1 27 27 LYS CG C 13 21.890 . . 1 . . . . 27 LYS CG . 16693 1
227 . 1 1 27 27 LYS N N 15 128.450 . . 1 . . . . 27 LYS N . 16693 1
228 . 1 1 28 28 CYS H H 1 8.788 . . 1 . . . . 28 CYS H . 16693 1
229 . 1 1 28 28 CYS HA H 1 5.142 . . 1 . . . . 28 CYS HA . 16693 1
230 . 1 1 28 28 CYS HB2 H 1 2.639 . . . . . . . 28 CYS HB2 . 16693 1
231 . 1 1 28 28 CYS HB3 H 1 2.963 . . . . . . . 28 CYS HB3 . 16693 1
232 . 1 1 28 28 CYS C C 13 175.850 . . 1 . . . . 28 CYS C . 16693 1
233 . 1 1 28 28 CYS CA C 13 50.010 . . 1 . . . . 28 CYS CA . 16693 1
234 . 1 1 28 28 CYS CB C 13 34.660 . . 1 . . . . 28 CYS CB . 16693 1
235 . 1 1 28 28 CYS N N 15 120.180 . . 1 . . . . 28 CYS N . 16693 1
236 . 1 1 29 29 ASN H H 1 8.530 . . 1 . . . . 29 ASN H . 16693 1
237 . 1 1 29 29 ASN HA H 1 4.849 . . 1 . . . . 29 ASN HA . 16693 1
238 . 1 1 29 29 ASN HB2 H 1 2.658 . . . . . . . 29 ASN HB2 . 16693 1
239 . 1 1 29 29 ASN HB3 H 1 2.731 . . . . . . . 29 ASN HB3 . 16693 1
240 . 1 1 29 29 ASN HD21 H 1 7.608 . . . . . . . 29 ASN HD21 . 16693 1
241 . 1 1 29 29 ASN HD22 H 1 6.874 . . . . . . . 29 ASN HD22 . 16693 1
242 . 1 1 29 29 ASN C C 13 173.620 . . 1 . . . . 29 ASN C . 16693 1
243 . 1 1 29 29 ASN CA C 13 50.140 . . 1 . . . . 29 ASN CA . 16693 1
244 . 1 1 29 29 ASN CB C 13 37.780 . . 1 . . . . 29 ASN CB . 16693 1
245 . 1 1 29 29 ASN N N 15 121.400 . . 1 . . . . 29 ASN N . 16693 1
246 . 1 1 30 30 ILE H H 1 8.404 . . 1 . . . . 30 ILE H . 16693 1
247 . 1 1 30 30 ILE HA H 1 4.422 . . 1 . . . . 30 ILE HA . 16693 1
248 . 1 1 30 30 ILE HB H 1 1.865 . . 1 . . . . 30 ILE HB . 16693 1
249 . 1 1 30 30 ILE HD11 H 1 0.940 . . 1 . . . . 30 ILE MD . 16693 1
250 . 1 1 30 30 ILE HD12 H 1 0.940 . . 1 . . . . 30 ILE MD . 16693 1
251 . 1 1 30 30 ILE HD13 H 1 0.940 . . 1 . . . . 30 ILE MD . 16693 1
252 . 1 1 30 30 ILE HG12 H 1 1.179 . . . . . . . 30 ILE HG12 . 16693 1
253 . 1 1 30 30 ILE HG13 H 1 1.542 . . . . . . . 30 ILE HG13 . 16693 1
254 . 1 1 30 30 ILE C C 13 174.910 . . 1 . . . . 30 ILE C . 16693 1
255 . 1 1 30 30 ILE CA C 13 58.330 . . 1 . . . . 30 ILE CA . 16693 1
256 . 1 1 30 30 ILE CB C 13 36.380 . . 1 . . . . 30 ILE CB . 16693 1
257 . 1 1 30 30 ILE CD1 C 13 10.250 . . 1 . . . . 30 ILE CD1 . 16693 1
258 . 1 1 30 30 ILE CG1 C 13 24.470 . . 1 . . . . 30 ILE CG1 . 16693 1
259 . 1 1 30 30 ILE N N 15 119.830 . . 1 . . . . 30 ILE N . 16693 1
260 . 1 1 31 31 GLY H H 1 8.437 . . 1 . . . . 31 GLY H . 16693 1
261 . 1 1 31 31 GLY HA2 H 1 3.892 . . . . . . . 31 GLY HA2 . 16693 1
262 . 1 1 31 31 GLY HA3 H 1 3.901 . . . . . . . 31 GLY HA3 . 16693 1
263 . 1 1 31 31 GLY C C 13 174.470 . . 1 . . . . 31 GLY C . 16693 1
264 . 1 1 31 31 GLY CA C 13 42.240 . . 1 . . . . 31 GLY CA . 16693 1
265 . 1 1 31 31 GLY N N 15 110.520 . . 1 . . . . 31 GLY N . 16693 1
266 . 1 1 32 32 LYS H H 1 8.082 . . 1 . . . . 32 LYS H . 16693 1
267 . 1 1 32 32 LYS HA H 1 4.367 . . 1 . . . . 32 LYS HA . 16693 1
268 . 1 1 32 32 LYS HB2 H 1 1.714 . . . . . . . 32 LYS HB2 . 16693 1
269 . 1 1 32 32 LYS HB3 H 1 1.859 . . . . . . . 32 LYS HB3 . 16693 1
270 . 1 1 32 32 LYS C C 13 174.820 . . 1 . . . . 32 LYS C . 16693 1
271 . 1 1 32 32 LYS CA C 13 53.230 . . 1 . . . . 32 LYS CA . 16693 1
272 . 1 1 32 32 LYS CB C 13 31.110 . . 1 . . . . 32 LYS CB . 16693 1
273 . 1 1 32 32 LYS CD C 13 26.700 . . 1 . . . . 32 LYS CD . 16693 1
274 . 1 1 32 32 LYS CG C 13 21.930 . . 1 . . . . 32 LYS CG . 16693 1
275 . 1 1 32 32 LYS N N 15 118.130 . . 1 . . . . 32 LYS N . 16693 1
276 . 1 1 33 33 LYS H H 1 8.327 . . 1 . . . . 33 LYS H . 16693 1
277 . 1 1 33 33 LYS HA H 1 4.360 . . 1 . . . . 33 LYS HA . 16693 1
278 . 1 1 33 33 LYS HB2 H 1 1.725 . . . . . . . 33 LYS HB2 . 16693 1
279 . 1 1 33 33 LYS HB3 H 1 1.859 . . . . . . . 33 LYS HB3 . 16693 1
280 . 1 1 33 33 LYS C C 13 174.390 . . 1 . . . . 33 LYS C . 16693 1
281 . 1 1 33 33 LYS CA C 13 53.340 . . 1 . . . . 33 LYS CA . 16693 1
282 . 1 1 33 33 LYS CB C 13 31.020 . . 1 . . . . 33 LYS CB . 16693 1
283 . 1 1 33 33 LYS CD C 13 26.470 . . . 1 . . . 33 LYS CD . 16693 1
284 . 1 1 33 33 LYS CG C 13 22.030 . . 1 . . . . 33 LYS CG . 16693 1
285 . 1 1 33 33 LYS N N 15 120.430 . . 1 . . . . 33 LYS N . 16693 1
286 . 1 1 34 34 ASP H H 1 8.162 . . 1 . . . . 34 ASP H . 16693 1
287 . 1 1 34 34 ASP HA H 1 4.653 . . 1 . . . . 34 ASP HA . 16693 1
288 . 1 1 34 34 ASP CA C 13 49.260 . . 1 . . . . 34 ASP CA . 16693 1
289 . 1 1 34 34 ASP CB C 13 35.960 . . 1 . . . . 34 ASP CB . 16693 1
290 . 1 1 34 34 ASP N N 15 118.650 . . 1 . . . . 34 ASP N . 16693 1
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