data_7117
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 7117
_Entry.Title
;
Complete 1H, 15N, and 13C chemical shift assignments for hybrid atracotoxin
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2006-05-17
_Entry.Accession_date 2006-05-17
_Entry.Last_release_date 2007-05-18
_Entry.Original_release_date 2007-05-18
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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 Brianna Sollod . L. . 7117
2 Mark Maciejewski . W. . 7117
3 Glenn King . F. . 7117
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
. . 'University of Connecticut Health Center' . 7117
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 7117
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 148 7117
'15N chemical shifts' 43 7117
'1H chemical shifts' 234 7117
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 . . 2007-05-18 2006-05-17 original author . 7117
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2H1Z 'BMRB Entry Tracking System' 7117
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 7117
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title 'A dual target, self-synergizing peptide toxin from spider venom'
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'in preparation'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Brianna Sollod . L. . 7117 1
2 Simon Gunning . J. . 7117 1
3 Mark Maciejewski . W. . 7117 1
4 Graham Nicholson . M. . 7117 1
5 Glenn King . F. . 7117 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 7117
_Assembly.ID 1
_Assembly.Name 'Hybrid atracotoxin'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites no
_Assembly.Molecules_in_chemical_exchange no
_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
protein 7117 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 'Hybrid atracotoxin' 1 $Hybrid_atracotoxin . . yes native no no . . . 7117 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide SING . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 7117 1
2 disulfide SING . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 7117 1
3 disulfide SING . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 7117 1
stop_
loop_
_Entity_deleted_atom.ID
_Entity_deleted_atom.Entity_atom_list_ID
_Entity_deleted_atom.Entity_assembly_ID
_Entity_deleted_atom.Entity_ID
_Entity_deleted_atom.Comp_ID
_Entity_deleted_atom.Comp_index_ID
_Entity_deleted_atom.Seq_ID
_Entity_deleted_atom.Atom_ID
_Entity_deleted_atom.Auth_entity_assembly_ID
_Entity_deleted_atom.Auth_seq_ID
_Entity_deleted_atom.Auth_comp_ID
_Entity_deleted_atom.Auth_atom_ID
_Entity_deleted_atom.Entry_ID
_Entity_deleted_atom.Assembly_ID
. 5 1 1 CYS 23 23 HG . . . . 7117 1
. 6 1 1 CYS 37 37 HG . . . . 7117 1
. 3 1 1 CYS 17 17 HG . . . . 7117 1
. 4 1 1 CYS 18 18 HG . . . . 7117 1
. 1 1 1 CYS 3 3 HG . . . . 7117 1
. 2 1 1 CYS 10 10 HG . . . . 7117 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'Insect toxin' 7117 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Hybrid_atracotoxin
_Entity.Sf_category entity
_Entity.Sf_framecode Hybrid_atracotoxin
_Entity.Entry_ID 7117
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'Hybrid atracotoxin'
_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
;
GSCVPVDQPCSLNTQPCCDD
ATCTQERNENGHTVYYCRA
;
_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 39
_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 2015-01-28
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 2H1Z . "Structure Of A Dual-Target Spider Toxin" . . . . . 100.00 39 100.00 100.00 3.83e-19 . . . . 7117 1
2 no EMBL CDF44169 . "Omega/Kappa-hexatoxin-Hv1h insecticidal toxin [Hadronyche versuta]" . . . . . 94.87 76 100.00 100.00 1.23e-18 . . . . 7117 1
3 no SP S0F209 . "RecName: Full=Omega/Kappa-hexatoxin-Hv1h; Flags: Precursor [Hadronyche versuta]" . . . . . 94.87 76 100.00 100.00 1.23e-18 . . . . 7117 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'Hybrid atracotoxin' . 7117 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 1 GLY . 7117 1
2 2 SER . 7117 1
3 3 CYS . 7117 1
4 4 VAL . 7117 1
5 5 PRO . 7117 1
6 6 VAL . 7117 1
7 7 ASP . 7117 1
8 8 GLN . 7117 1
9 9 PRO . 7117 1
10 10 CYS . 7117 1
11 11 SER . 7117 1
12 12 LEU . 7117 1
13 13 ASN . 7117 1
14 14 THR . 7117 1
15 15 GLN . 7117 1
16 16 PRO . 7117 1
17 17 CYS . 7117 1
18 18 CYS . 7117 1
19 19 ASP . 7117 1
20 20 ASP . 7117 1
21 21 ALA . 7117 1
22 22 THR . 7117 1
23 23 CYS . 7117 1
24 24 THR . 7117 1
25 25 GLN . 7117 1
26 26 GLU . 7117 1
27 27 ARG . 7117 1
28 28 ASN . 7117 1
29 29 GLU . 7117 1
30 30 ASN . 7117 1
31 31 GLY . 7117 1
32 32 HIS . 7117 1
33 33 THR . 7117 1
34 34 VAL . 7117 1
35 35 TYR . 7117 1
36 36 TYR . 7117 1
37 37 CYS . 7117 1
38 38 ARG . 7117 1
39 39 ALA . 7117 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 7117 1
. SER 2 2 7117 1
. CYS 3 3 7117 1
. VAL 4 4 7117 1
. PRO 5 5 7117 1
. VAL 6 6 7117 1
. ASP 7 7 7117 1
. GLN 8 8 7117 1
. PRO 9 9 7117 1
. CYS 10 10 7117 1
. SER 11 11 7117 1
. LEU 12 12 7117 1
. ASN 13 13 7117 1
. THR 14 14 7117 1
. GLN 15 15 7117 1
. PRO 16 16 7117 1
. CYS 17 17 7117 1
. CYS 18 18 7117 1
. ASP 19 19 7117 1
. ASP 20 20 7117 1
. ALA 21 21 7117 1
. THR 22 22 7117 1
. CYS 23 23 7117 1
. THR 24 24 7117 1
. GLN 25 25 7117 1
. GLU 26 26 7117 1
. ARG 27 27 7117 1
. ASN 28 28 7117 1
. GLU 29 29 7117 1
. ASN 30 30 7117 1
. GLY 31 31 7117 1
. HIS 32 32 7117 1
. THR 33 33 7117 1
. VAL 34 34 7117 1
. TYR 35 35 7117 1
. TYR 36 36 7117 1
. CYS 37 37 7117 1
. ARG 38 38 7117 1
. ALA 39 39 7117 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 7117
_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 $Hybrid_atracotoxin . 6904 . no . 'Australian funnel-web spider' . . Eukaryota Metazoa Hadronyche versuta . . . . . . . . . . . . . . . . . . . . . 7117 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 7117
_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 $Hybrid_atracotoxin . 'recombinant technology' . 'Escherichia coli' . . Escherichia coli BL21 . . . . . . . . . . . . Plasmid . . pBLS1 'Derived from pGEX-2T' . . . . . 7117 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 7117
_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 'Hybrid atracotoxin' '[U-15N; U-13C]' . . 1 $Hybrid_atracotoxin . protein 1 . . mM . . . . 7117 1
2 NaCl . . . . . . salt 50 . . mM . . . . 7117 1
3 'Sodium phosphate' . . . . . . buffer 20 . . mM . . . . 7117 1
stop_
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode conditions_1
_Sample_condition_list.Entry_ID 7117
_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 6.0 0.1 pH 7117 1
pressure 1 0 atm 7117 1
temperature 298 1 K 7117 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_600Mhz
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode 600Mhz
_NMR_spectrometer.Entry_ID 7117
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Innova
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_500Mhz
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode 500Mhz
_NMR_spectrometer.Entry_ID 7117
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Innova
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
#############################
# NMR applied experiments #
#############################
save_NMR_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode NMR_experiment_list
_Experiment_list.Entry_ID 7117
_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 '3D HNHA' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
2 '3D HNHB' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
5 '3D CBCA(CO)HN' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
7 '3D (H)CC(CO)HN-TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
8 '3D H(CC)(CO)HN-TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
9 '3D 15N-edited NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
10 '3D 13C-edited NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7117 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_referencing
_Chem_shift_reference.Entry_ID 7117
_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 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7117 1
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7117 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7117 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 7117
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_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 $sample_1 isotropic 7117 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 GLY HA2 H 1 3.95 0.02 . 1 . . . . 1 GLY HA1 . 7117 1
2 . 1 1 1 1 GLY HA3 H 1 3.95 0.02 . 1 . . . . 1 GLY HA2 . 7117 1
3 . 1 1 1 1 GLY C C 13 170.4 0.3 . 1 . . . . 1 GLY C . 7117 1
4 . 1 1 1 1 GLY CA C 13 43.3 0.3 . 1 . . . . 1 GLY CA . 7117 1
5 . 1 1 2 2 SER H H 1 8.76 0.02 . 1 . . . . 2 SER HN . 7117 1
6 . 1 1 2 2 SER HA H 1 4.59 0.02 . 1 . . . . 2 SER HA . 7117 1
7 . 1 1 2 2 SER HB2 H 1 3.89 0.02 . 1 . . . . 2 SER HB2 . 7117 1
8 . 1 1 2 2 SER HB3 H 1 3.89 0.02 . 1 . . . . 2 SER HB3 . 7117 1
9 . 1 1 2 2 SER C C 13 173.1 0.3 . 1 . . . . 2 SER C . 7117 1
10 . 1 1 2 2 SER CA C 13 58.3 0.3 . 1 . . . . 2 SER CA . 7117 1
11 . 1 1 2 2 SER CB C 13 64.0 0.3 . 1 . . . . 2 SER CB . 7117 1
12 . 1 1 2 2 SER N N 15 115.6 0.2 . 1 . . . . 2 SER N . 7117 1
13 . 1 1 3 3 CYS H H 1 7.99 0.02 . 1 . . . . 3 CYS HN . 7117 1
14 . 1 1 3 3 CYS HA H 1 5.05 0.02 . 1 . . . . 3 CYS HA . 7117 1
15 . 1 1 3 3 CYS HB2 H 1 3.01 0.02 . 2 . . . . 3 CYS HB2 . 7117 1
16 . 1 1 3 3 CYS HB3 H 1 3.00 0.02 . 2 . . . . 3 CYS HB3 . 7117 1
17 . 1 1 3 3 CYS C C 13 173.3 0.3 . 1 . . . . 3 CYS C . 7117 1
18 . 1 1 3 3 CYS CA C 13 53.5 0.3 . 1 . . . . 3 CYS CA . 7117 1
19 . 1 1 3 3 CYS CB C 13 43.8 0.3 . 1 . . . . 3 CYS CB . 7117 1
20 . 1 1 3 3 CYS N N 15 116.2 0.2 . 1 . . . . 3 CYS N . 7117 1
21 . 1 1 4 4 VAL H H 1 9.24 0.02 . 1 . . . . 4 VAL HN . 7117 1
22 . 1 1 4 4 VAL HA H 1 4.24 0.02 . 1 . . . . 4 VAL HA . 7117 1
23 . 1 1 4 4 VAL HB H 1 2.09 0.02 . 1 . . . . 4 VAL HB . 7117 1
24 . 1 1 4 4 VAL HG11 H 1 1.05 0.02 . 1 . . . . 4 VAL HG1 . 7117 1
25 . 1 1 4 4 VAL HG12 H 1 1.05 0.02 . 1 . . . . 4 VAL HG1 . 7117 1
26 . 1 1 4 4 VAL HG13 H 1 1.05 0.02 . 1 . . . . 4 VAL HG1 . 7117 1
27 . 1 1 4 4 VAL HG21 H 1 0.89 0.02 . 1 . . . . 4 VAL HG2 . 7117 1
28 . 1 1 4 4 VAL HG22 H 1 0.89 0.02 . 1 . . . . 4 VAL HG2 . 7117 1
29 . 1 1 4 4 VAL HG23 H 1 0.89 0.02 . 1 . . . . 4 VAL HG2 . 7117 1
30 . 1 1 4 4 VAL C C 13 172.8 0.3 . 1 . . . . 4 VAL C . 7117 1
31 . 1 1 4 4 VAL CA C 13 60.8 0.3 . 1 . . . . 4 VAL CA . 7117 1
32 . 1 1 4 4 VAL CB C 13 33.6 0.3 . 1 . . . . 4 VAL CB . 7117 1
33 . 1 1 4 4 VAL CG1 C 13 22.3 0.3 . 1 . . . . 4 VAL CG1 . 7117 1
34 . 1 1 4 4 VAL CG2 C 13 21.8 0.3 . 1 . . . . 4 VAL CG2 . 7117 1
35 . 1 1 4 4 VAL N N 15 125.0 0.2 . 1 . . . . 4 VAL N . 7117 1
36 . 1 1 5 5 PRO HA H 1 4.13 0.02 . 1 . . . . 5 PRO HA . 7117 1
37 . 1 1 5 5 PRO HB2 H 1 2.36 0.02 . 2 . . . . 5 PRO HB2 . 7117 1
38 . 1 1 5 5 PRO HB3 H 1 1.70 0.02 . 2 . . . . 5 PRO HB3 . 7117 1
39 . 1 1 5 5 PRO HG2 H 1 1.93 0.02 . 2 . . . . 5 PRO HG2 . 7117 1
40 . 1 1 5 5 PRO HG3 H 1 2.03 0.02 . 2 . . . . 5 PRO HG3 . 7117 1
41 . 1 1 5 5 PRO HD2 H 1 3.44 0.02 . 2 . . . . 5 PRO HD2 . 7117 1
42 . 1 1 5 5 PRO HD3 H 1 4.26 0.02 . 2 . . . . 5 PRO HD3 . 7117 1
43 . 1 1 5 5 PRO C C 13 174.5 0.3 . 1 . . . . 5 PRO C . 7117 1
44 . 1 1 5 5 PRO CA C 13 62.5 0.3 . 1 . . . . 5 PRO CA . 7117 1
45 . 1 1 5 5 PRO CB C 13 32.9 0.3 . 1 . . . . 5 PRO CB . 7117 1
46 . 1 1 5 5 PRO CG C 13 27.8 0.3 . 1 . . . . 5 PRO CG . 7117 1
47 . 1 1 5 5 PRO CD C 13 51.8 0.3 . 1 . . . . 5 PRO CD . 7117 1
48 . 1 1 6 6 VAL H H 1 7.99 0.02 . 1 . . . . 6 VAL HN . 7117 1
49 . 1 1 6 6 VAL HA H 1 3.32 0.02 . 1 . . . . 6 VAL HA . 7117 1
50 . 1 1 6 6 VAL HB H 1 1.90 0.02 . 1 . . . . 6 VAL HB . 7117 1
51 . 1 1 6 6 VAL HG11 H 1 0.92 0.02 . 1 . . . . 6 VAL HG1 . 7117 1
52 . 1 1 6 6 VAL HG12 H 1 0.92 0.02 . 1 . . . . 6 VAL HG1 . 7117 1
53 . 1 1 6 6 VAL HG13 H 1 0.92 0.02 . 1 . . . . 6 VAL HG1 . 7117 1
54 . 1 1 6 6 VAL HG21 H 1 0.98 0.02 . 1 . . . . 6 VAL HG2 . 7117 1
55 . 1 1 6 6 VAL HG22 H 1 0.98 0.02 . 1 . . . . 6 VAL HG2 . 7117 1
56 . 1 1 6 6 VAL HG23 H 1 0.98 0.02 . 1 . . . . 6 VAL HG2 . 7117 1
57 . 1 1 6 6 VAL C C 13 175.4 0.3 . 1 . . . . 6 VAL C . 7117 1
58 . 1 1 6 6 VAL CA C 13 65.2 0.3 . 1 . . . . 6 VAL CA . 7117 1
59 . 1 1 6 6 VAL CB C 13 31.6 0.3 . 1 . . . . 6 VAL CB . 7117 1
60 . 1 1 6 6 VAL CG1 C 13 21.1 0.3 . 1 . . . . 6 VAL CG1 . 7117 1
61 . 1 1 6 6 VAL CG2 C 13 23.5 0.3 . 1 . . . . 6 VAL CG2 . 7117 1
62 . 1 1 6 6 VAL N N 15 119.2 0.2 . 1 . . . . 6 VAL N . 7117 1
63 . 1 1 7 7 ASP H H 1 9.03 0.02 . 1 . . . . 7 ASP HN . 7117 1
64 . 1 1 7 7 ASP HA H 1 4.48 0.02 . 1 . . . . 7 ASP HA . 7117 1
65 . 1 1 7 7 ASP HB2 H 1 3.21 0.02 . 1 . . . . 7 ASP HB2 . 7117 1
66 . 1 1 7 7 ASP HB3 H 1 2.89 0.02 . 1 . . . . 7 ASP HB3 . 7117 1
67 . 1 1 7 7 ASP C C 13 174.8 0.3 . 1 . . . . 7 ASP C . 7117 1
68 . 1 1 7 7 ASP CA C 13 56.9 0.3 . 1 . . . . 7 ASP CA . 7117 1
69 . 1 1 7 7 ASP CB C 13 38.2 0.3 . 1 . . . . 7 ASP CB . 7117 1
70 . 1 1 7 7 ASP N N 15 119.3 0.2 . 1 . . . . 7 ASP N . 7117 1
71 . 1 1 8 8 GLN H H 1 7.74 0.02 . 1 . . . . 8 GLN HN . 7117 1
72 . 1 1 8 8 GLN HA H 1 4.94 0.02 . 1 . . . . 8 GLN HA . 7117 1
73 . 1 1 8 8 GLN HB2 H 1 2.14 0.02 . 2 . . . . 8 GLN HB2 . 7117 1
74 . 1 1 8 8 GLN HB3 H 1 2.17 0.02 . 2 . . . . 8 GLN HB3 . 7117 1
75 . 1 1 8 8 GLN HG2 H 1 2.31 0.02 . 2 . . . . 8 GLN HG2 . 7117 1
76 . 1 1 8 8 GLN HG3 H 1 2.33 0.02 . 2 . . . . 8 GLN HG3 . 7117 1
77 . 1 1 8 8 GLN HE21 H 1 7.60 0.02 . 2 . . . . 8 GLN HE21 . 7117 1
78 . 1 1 8 8 GLN HE22 H 1 6.96 0.02 . 2 . . . . 8 GLN HE22 . 7117 1
79 . 1 1 8 8 GLN C C 13 173.5 0.3 . 1 . . . . 8 GLN C . 7117 1
80 . 1 1 8 8 GLN CA C 13 53.4 0.3 . 1 . . . . 8 GLN CA . 7117 1
81 . 1 1 8 8 GLN CB C 13 27.8 0.3 . 1 . . . . 8 GLN CB . 7117 1
82 . 1 1 8 8 GLN CG C 13 34.1 0.3 . 1 . . . . 8 GLN CG . 7117 1
83 . 1 1 8 8 GLN N N 15 116.8 0.2 . 1 . . . . 8 GLN N . 7117 1
84 . 1 1 8 8 GLN NE2 N 15 113.7 0.2 . 1 . . . . 8 GLN NE2 . 7117 1
85 . 1 1 9 9 PRO HA H 1 4.40 0.02 . 1 . . . . 9 PRO HA . 7117 1
86 . 1 1 9 9 PRO HB2 H 1 1.71 0.02 . 1 . . . . 9 PRO HB2 . 7117 1
87 . 1 1 9 9 PRO HB3 H 1 2.06 0.02 . 1 . . . . 9 PRO HB3 . 7117 1
88 . 1 1 9 9 PRO HG2 H 1 2.08 0.02 . 1 . . . . 9 PRO HG2 . 7117 1
89 . 1 1 9 9 PRO HG3 H 1 1.79 0.02 . 1 . . . . 9 PRO HG3 . 7117 1
90 . 1 1 9 9 PRO HD2 H 1 3.71 0.02 . 1 . . . . 9 PRO HD2 . 7117 1
91 . 1 1 9 9 PRO HD3 H 1 3.85 0.02 . 1 . . . . 9 PRO HD3 . 7117 1
92 . 1 1 9 9 PRO C C 13 174.8 0.3 . 1 . . . . 9 PRO C . 7117 1
93 . 1 1 9 9 PRO CA C 13 62.9 0.3 . 1 . . . . 9 PRO CA . 7117 1
94 . 1 1 9 9 PRO CB C 13 32.7 0.3 . 1 . . . . 9 PRO CB . 7117 1
95 . 1 1 9 9 PRO CG C 13 27.6 0.3 . 1 . . . . 9 PRO CG . 7117 1
96 . 1 1 9 9 PRO CD C 13 51.1 0.3 . 1 . . . . 9 PRO CD . 7117 1
97 . 1 1 10 10 CYS H H 1 7.90 0.02 . 1 . . . . 10 CYS HN . 7117 1
98 . 1 1 10 10 CYS HA H 1 5.05 0.02 . 1 . . . . 10 CYS HA . 7117 1
99 . 1 1 10 10 CYS HB2 H 1 3.30 0.02 . 1 . . . . 10 CYS HB2 . 7117 1
100 . 1 1 10 10 CYS HB3 H 1 3.45 0.02 . 1 . . . . 10 CYS HB3 . 7117 1
101 . 1 1 10 10 CYS C C 13 172.0 0.3 . 1 . . . . 10 CYS C . 7117 1
102 . 1 1 10 10 CYS CA C 13 53.6 0.3 . 1 . . . . 10 CYS CA . 7117 1
103 . 1 1 10 10 CYS CB C 13 49.7 0.3 . 1 . . . . 10 CYS CB . 7117 1
104 . 1 1 10 10 CYS N N 15 115.8 0.2 . 1 . . . . 10 CYS N . 7117 1
105 . 1 1 11 11 SER H H 1 8.29 0.02 . 1 . . . . 11 SER HN . 7117 1
106 . 1 1 11 11 SER HA H 1 4.28 0.02 . 1 . . . . 11 SER HA . 7117 1
107 . 1 1 11 11 SER HB2 H 1 3.76 0.02 . 2 . . . . 11 SER HB2 . 7117 1
108 . 1 1 11 11 SER HB3 H 1 3.74 0.02 . 2 . . . . 11 SER HB3 . 7117 1
109 . 1 1 11 11 SER C C 13 174.9 0.3 . 1 . . . . 11 SER C . 7117 1
110 . 1 1 11 11 SER CA C 13 56.9 0.3 . 1 . . . . 11 SER CA . 7117 1
111 . 1 1 11 11 SER CB C 13 64.9 0.3 . 1 . . . . 11 SER CB . 7117 1
112 . 1 1 11 11 SER N N 15 112.3 0.2 . 1 . . . . 11 SER N . 7117 1
113 . 1 1 12 12 LEU H H 1 8.29 0.02 . 1 . . . . 12 LEU HN . 7117 1
114 . 1 1 12 12 LEU HA H 1 3.89 0.02 . 1 . . . . 12 LEU HA . 7117 1
115 . 1 1 12 12 LEU HB2 H 1 1.41 0.02 . 2 . . . . 12 LEU HB2 . 7117 1
116 . 1 1 12 12 LEU HB3 H 1 1.37 0.02 . 2 . . . . 12 LEU HB3 . 7117 1
117 . 1 1 12 12 LEU HG H 1 1.19 0.02 . 1 . . . . 12 LEU HG . 7117 1
118 . 1 1 12 12 LEU HD11 H 1 0.78 0.02 . 1 . . . . 12 LEU HD1 . 7117 1
119 . 1 1 12 12 LEU HD12 H 1 0.78 0.02 . 1 . . . . 12 LEU HD1 . 7117 1
120 . 1 1 12 12 LEU HD13 H 1 0.78 0.02 . 1 . . . . 12 LEU HD1 . 7117 1
121 . 1 1 12 12 LEU HD21 H 1 0.84 0.02 . 1 . . . . 12 LEU HD2 . 7117 1
122 . 1 1 12 12 LEU HD22 H 1 0.84 0.02 . 1 . . . . 12 LEU HD2 . 7117 1
123 . 1 1 12 12 LEU HD23 H 1 0.84 0.02 . 1 . . . . 12 LEU HD2 . 7117 1
124 . 1 1 12 12 LEU C C 13 177.4 0.3 . 1 . . . . 12 LEU C . 7117 1
125 . 1 1 12 12 LEU CA C 13 56.5 0.3 . 1 . . . . 12 LEU CA . 7117 1
126 . 1 1 12 12 LEU CB C 13 41.3 0.3 . 1 . . . . 12 LEU CB . 7117 1
127 . 1 1 12 12 LEU CG C 13 26.9 0.3 . 1 . . . . 12 LEU CG . 7117 1
128 . 1 1 12 12 LEU CD1 C 13 22.8 0.3 . 1 . . . . 12 LEU CD1 . 7117 1
129 . 1 1 12 12 LEU CD2 C 13 25.0 0.3 . 1 . . . . 12 LEU CD2 . 7117 1
130 . 1 1 12 12 LEU N N 15 124.6 0.2 . 1 . . . . 12 LEU N . 7117 1
131 . 1 1 13 13 ASN H H 1 8.41 0.02 . 1 . . . . 13 ASN HN . 7117 1
132 . 1 1 13 13 ASN HA H 1 4.66 0.02 . 1 . . . . 13 ASN HA . 7117 1
133 . 1 1 13 13 ASN HB2 H 1 2.89 0.02 . 2 . . . . 13 ASN HB2 . 7117 1
134 . 1 1 13 13 ASN HB3 H 1 2.80 0.02 . 2 . . . . 13 ASN HB3 . 7117 1
135 . 1 1 13 13 ASN HD21 H 1 7.55 0.02 . 2 . . . . 13 ASN HD21 . 7117 1
136 . 1 1 13 13 ASN HD22 H 1 6.85 0.02 . 2 . . . . 13 ASN HD22 . 7117 1
137 . 1 1 13 13 ASN C C 13 175.6 0.3 . 1 . . . . 13 ASN C . 7117 1
138 . 1 1 13 13 ASN CA C 13 53.6 0.3 . 1 . . . . 13 ASN CA . 7117 1
139 . 1 1 13 13 ASN CB C 13 38.4 0.3 . 1 . . . . 13 ASN CB . 7117 1
140 . 1 1 13 13 ASN CG C 13 177.7 0.3 . 1 . . . . 13 ASN CG . 7117 1
141 . 1 1 13 13 ASN N N 15 113.8 0.2 . 1 . . . . 13 ASN N . 7117 1
142 . 1 1 13 13 ASN ND2 N 15 112.9 0.2 . 1 . . . . 13 ASN ND2 . 7117 1
143 . 1 1 14 14 THR H H 1 7.32 0.02 . 1 . . . . 14 THR HN . 7117 1
144 . 1 1 14 14 THR HA H 1 4.56 0.02 . 1 . . . . 14 THR HA . 7117 1
145 . 1 1 14 14 THR HB H 1 4.43 0.02 . 1 . . . . 14 THR HB . 7117 1
146 . 1 1 14 14 THR HG21 H 1 1.06 0.02 . 1 . . . . 14 THR HG2 . 7117 1
147 . 1 1 14 14 THR HG22 H 1 1.06 0.02 . 1 . . . . 14 THR HG2 . 7117 1
148 . 1 1 14 14 THR HG23 H 1 1.06 0.02 . 1 . . . . 14 THR HG2 . 7117 1
149 . 1 1 14 14 THR C C 13 174.0 0.3 . 1 . . . . 14 THR C . 7117 1
150 . 1 1 14 14 THR CA C 13 60.5 0.3 . 1 . . . . 14 THR CA . 7117 1
151 . 1 1 14 14 THR CB C 13 68.8 0.3 . 1 . . . . 14 THR CB . 7117 1
152 . 1 1 14 14 THR CG2 C 13 21.4 0.3 . 1 . . . . 14 THR CG2 . 7117 1
153 . 1 1 14 14 THR N N 15 110.4 0.2 . 1 . . . . 14 THR N . 7117 1
154 . 1 1 15 15 GLN H H 1 8.15 0.02 . 1 . . . . 15 GLN HN . 7117 1
155 . 1 1 15 15 GLN HA H 1 4.50 0.02 . 1 . . . . 15 GLN HA . 7117 1
156 . 1 1 15 15 GLN HB2 H 1 2.01 0.02 . 2 . . . . 15 GLN HB2 . 7117 1
157 . 1 1 15 15 GLN HB3 H 1 1.93 0.02 . 2 . . . . 15 GLN HB3 . 7117 1
158 . 1 1 15 15 GLN HG2 H 1 2.42 0.02 . 1 . . . . 15 GLN HG2 . 7117 1
159 . 1 1 15 15 GLN HG3 H 1 2.42 0.02 . 1 . . . . 15 GLN HG3 . 7117 1
160 . 1 1 15 15 GLN HE21 H 1 7.32 0.02 . 2 . . . . 15 GLN HE21 . 7117 1
161 . 1 1 15 15 GLN HE22 H 1 6.78 0.02 . 2 . . . . 15 GLN HE22 . 7117 1
162 . 1 1 15 15 GLN C C 13 173.7 0.3 . 1 . . . . 15 GLN C . 7117 1
163 . 1 1 15 15 GLN CA C 13 55.0 0.3 . 1 . . . . 15 GLN CA . 7117 1
164 . 1 1 15 15 GLN CB C 13 28.8 0.3 . 1 . . . . 15 GLN CB . 7117 1
165 . 1 1 15 15 GLN CG C 13 34.1 0.3 . 1 . . . . 15 GLN CG . 7117 1
166 . 1 1 15 15 GLN CD C 13 180.2 0.3 . 1 . . . . 15 GLN CD . 7117 1
167 . 1 1 15 15 GLN N N 15 122.7 0.2 . 1 . . . . 15 GLN N . 7117 1
168 . 1 1 15 15 GLN NE2 N 15 111.0 0.2 . 1 . . . . 15 GLN NE2 . 7117 1
169 . 1 1 16 16 PRO HA H 1 4.55 0.02 . 1 . . . . 16 PRO HA . 7117 1
170 . 1 1 16 16 PRO HB2 H 1 2.35 0.02 . 2 . . . . 16 PRO HB2 . 7117 1
171 . 1 1 16 16 PRO HB3 H 1 2.00 0.02 . 2 . . . . 16 PRO HB3 . 7117 1
172 . 1 1 16 16 PRO HG2 H 1 1.94 0.02 . 1 . . . . 16 PRO HG2 . 7117 1
173 . 1 1 16 16 PRO HG3 H 1 2.07 0.02 . 1 . . . . 16 PRO HG3 . 7117 1
174 . 1 1 16 16 PRO HD2 H 1 3.76 0.02 . 2 . . . . 16 PRO HD2 . 7117 1
175 . 1 1 16 16 PRO HD3 H 1 3.78 0.02 . 2 . . . . 16 PRO HD3 . 7117 1
176 . 1 1 16 16 PRO C C 13 177.0 0.3 . 1 . . . . 16 PRO C . 7117 1
177 . 1 1 16 16 PRO CA C 13 62.2 0.3 . 1 . . . . 16 PRO CA . 7117 1
178 . 1 1 16 16 PRO CB C 13 32.7 0.3 . 1 . . . . 16 PRO CB . 7117 1
179 . 1 1 16 16 PRO CG C 13 27.1 0.3 . 1 . . . . 16 PRO CG . 7117 1
180 . 1 1 16 16 PRO CD C 13 50.6 0.3 . 1 . . . . 16 PRO CD . 7117 1
181 . 1 1 17 17 CYS H H 1 8.73 0.02 . 1 . . . . 17 CYS HN . 7117 1
182 . 1 1 17 17 CYS HA H 1 5.04 0.02 . 1 . . . . 17 CYS HA . 7117 1
183 . 1 1 17 17 CYS HB2 H 1 2.69 0.02 . 1 . . . . 17 CYS HB2 . 7117 1
184 . 1 1 17 17 CYS HB3 H 1 3.05 0.02 . 1 . . . . 17 CYS HB3 . 7117 1
185 . 1 1 17 17 CYS C C 13 176.2 0.3 . 1 . . . . 17 CYS C . 7117 1
186 . 1 1 17 17 CYS CA C 13 55.7 0.3 . 1 . . . . 17 CYS CA . 7117 1
187 . 1 1 17 17 CYS CB C 13 40.5 0.3 . 1 . . . . 17 CYS CB . 7117 1
188 . 1 1 17 17 CYS N N 15 117.8 0.2 . 1 . . . . 17 CYS N . 7117 1
189 . 1 1 18 18 CYS H H 1 9.62 0.02 . 1 . . . . 18 CYS HN . 7117 1
190 . 1 1 18 18 CYS HA H 1 4.52 0.02 . 1 . . . . 18 CYS HA . 7117 1
191 . 1 1 18 18 CYS HB2 H 1 2.54 0.02 . 1 . . . . 18 CYS HB2 . 7117 1
192 . 1 1 18 18 CYS HB3 H 1 3.24 0.02 . 1 . . . . 18 CYS HB3 . 7117 1
193 . 1 1 18 18 CYS C C 13 174.3 0.3 . 1 . . . . 18 CYS C . 7117 1
194 . 1 1 18 18 CYS CA C 13 54.1 0.3 . 1 . . . . 18 CYS CA . 7117 1
195 . 1 1 18 18 CYS CB C 13 40.7 0.3 . 1 . . . . 18 CYS CB . 7117 1
196 . 1 1 18 18 CYS N N 15 122.4 0.2 . 1 . . . . 18 CYS N . 7117 1
197 . 1 1 19 19 ASP H H 1 8.89 0.02 . 1 . . . . 19 ASP HN . 7117 1
198 . 1 1 19 19 ASP HA H 1 4.21 0.02 . 1 . . . . 19 ASP HA . 7117 1
199 . 1 1 19 19 ASP HB2 H 1 2.81 0.02 . 2 . . . . 19 ASP HB2 . 7117 1
200 . 1 1 19 19 ASP HB3 H 1 2.60 0.02 . 2 . . . . 19 ASP HB3 . 7117 1
201 . 1 1 19 19 ASP C C 13 174.8 0.3 . 1 . . . . 19 ASP C . 7117 1
202 . 1 1 19 19 ASP CA C 13 55.9 0.3 . 1 . . . . 19 ASP CA . 7117 1
203 . 1 1 19 19 ASP CB C 13 39.1 0.3 . 1 . . . . 19 ASP CB . 7117 1
204 . 1 1 19 19 ASP N N 15 117.0 0.2 . 1 . . . . 19 ASP N . 7117 1
205 . 1 1 20 20 ASP H H 1 8.55 0.02 . 1 . . . . 20 ASP HN . 7117 1
206 . 1 1 20 20 ASP HA H 1 4.49 0.02 . 1 . . . . 20 ASP HA . 7117 1
207 . 1 1 20 20 ASP HB2 H 1 2.79 0.02 . 1 . . . . 20 ASP HB2 . 7117 1
208 . 1 1 20 20 ASP HB3 H 1 2.92 0.02 . 1 . . . . 20 ASP HB3 . 7117 1
209 . 1 1 20 20 ASP C C 13 175.5 0.3 . 1 . . . . 20 ASP C . 7117 1
210 . 1 1 20 20 ASP CA C 13 55.0 0.3 . 1 . . . . 20 ASP CA . 7117 1
211 . 1 1 20 20 ASP CB C 13 39.8 0.3 . 1 . . . . 20 ASP CB . 7117 1
212 . 1 1 20 20 ASP N N 15 114.2 0.2 . 1 . . . . 20 ASP N . 7117 1
213 . 1 1 21 21 ALA H H 1 7.48 0.02 . 1 . . . . 21 ALA HN . 7117 1
214 . 1 1 21 21 ALA HA H 1 4.49 0.02 . 1 . . . . 21 ALA HA . 7117 1
215 . 1 1 21 21 ALA HB1 H 1 1.35 0.02 . 1 . . . . 21 ALA HB . 7117 1
216 . 1 1 21 21 ALA HB2 H 1 1.35 0.02 . 1 . . . . 21 ALA HB . 7117 1
217 . 1 1 21 21 ALA HB3 H 1 1.35 0.02 . 1 . . . . 21 ALA HB . 7117 1
218 . 1 1 21 21 ALA C C 13 175.9 0.3 . 1 . . . . 21 ALA C . 7117 1
219 . 1 1 21 21 ALA CA C 13 52.0 0.3 . 1 . . . . 21 ALA CA . 7117 1
220 . 1 1 21 21 ALA CB C 13 19.6 0.3 . 1 . . . . 21 ALA CB . 7117 1
221 . 1 1 21 21 ALA N N 15 121.2 0.2 . 1 . . . . 21 ALA N . 7117 1
222 . 1 1 22 22 THR H H 1 8.51 0.02 . 1 . . . . 22 THR HN . 7117 1
223 . 1 1 22 22 THR HA H 1 4.54 0.02 . 1 . . . . 22 THR HA . 7117 1
224 . 1 1 22 22 THR HB H 1 3.92 0.02 . 1 . . . . 22 THR HB . 7117 1
225 . 1 1 22 22 THR HG21 H 1 1.15 0.02 . 1 . . . . 22 THR HG2 . 7117 1
226 . 1 1 22 22 THR HG22 H 1 1.15 0.02 . 1 . . . . 22 THR HG2 . 7117 1
227 . 1 1 22 22 THR HG23 H 1 1.15 0.02 . 1 . . . . 22 THR HG2 . 7117 1
228 . 1 1 22 22 THR C C 13 175.6 0.3 . 1 . . . . 22 THR C . 7117 1
229 . 1 1 22 22 THR CA C 13 61.8 0.3 . 1 . . . . 22 THR CA . 7117 1
230 . 1 1 22 22 THR CB C 13 71.4 0.3 . 1 . . . . 22 THR CB . 7117 1
231 . 1 1 22 22 THR CG2 C 13 21.4 0.3 . 1 . . . . 22 THR CG2 . 7117 1
232 . 1 1 22 22 THR N N 15 113.5 0.2 . 1 . . . . 22 THR N . 7117 1
233 . 1 1 23 23 CYS H H 1 9.68 0.02 . 1 . . . . 23 CYS HN . 7117 1
234 . 1 1 23 23 CYS HA H 1 4.73 0.02 . 1 . . . . 23 CYS HA . 7117 1
235 . 1 1 23 23 CYS HB2 H 1 3.16 0.02 . 2 . . . . 23 CYS HB2 . 7117 1
236 . 1 1 23 23 CYS HB3 H 1 2.90 0.02 . 2 . . . . 23 CYS HB3 . 7117 1
237 . 1 1 23 23 CYS C C 13 172.9 0.3 . 1 . . . . 23 CYS C . 7117 1
238 . 1 1 23 23 CYS CA C 13 56.9 0.3 . 1 . . . . 23 CYS CA . 7117 1
239 . 1 1 23 23 CYS CB C 13 38.5 0.3 . 1 . . . . 23 CYS CB . 7117 1
240 . 1 1 23 23 CYS N N 15 131.8 0.2 . 1 . . . . 23 CYS N . 7117 1
241 . 1 1 24 24 THR H H 1 9.30 0.02 . 1 . . . . 24 THR HN . 7117 1
242 . 1 1 24 24 THR HA H 1 4.34 0.02 . 1 . . . . 24 THR HA . 7117 1
243 . 1 1 24 24 THR HB H 1 4.22 0.02 . 1 . . . . 24 THR HB . 7117 1
244 . 1 1 24 24 THR HG21 H 1 1.27 0.02 . 1 . . . . 24 THR HG2 . 7117 1
245 . 1 1 24 24 THR HG22 H 1 1.27 0.02 . 1 . . . . 24 THR HG2 . 7117 1
246 . 1 1 24 24 THR HG23 H 1 1.27 0.02 . 1 . . . . 24 THR HG2 . 7117 1
247 . 1 1 24 24 THR C C 13 172.6 0.3 . 1 . . . . 24 THR C . 7117 1
248 . 1 1 24 24 THR CA C 13 63.8 0.3 . 1 . . . . 24 THR CA . 7117 1
249 . 1 1 24 24 THR CB C 13 71.4 0.3 . 1 . . . . 24 THR CB . 7117 1
250 . 1 1 24 24 THR CG2 C 13 20.1 0.3 . 1 . . . . 24 THR CG2 . 7117 1
251 . 1 1 24 24 THR N N 15 129.8 0.2 . 1 . . . . 24 THR N . 7117 1
252 . 1 1 25 25 GLN H H 1 8.73 0.02 . 1 . . . . 25 GLN HN . 7117 1
253 . 1 1 25 25 GLN HA H 1 3.70 0.02 . 1 . . . . 25 GLN HA . 7117 1
254 . 1 1 25 25 GLN HB2 H 1 1.90 0.02 . 2 . . . . 25 GLN HB2 . 7117 1
255 . 1 1 25 25 GLN HB3 H 1 1.81 0.02 . 2 . . . . 25 GLN HB3 . 7117 1
256 . 1 1 25 25 GLN HG2 H 1 1.92 0.02 . 2 . . . . 25 GLN HG2 . 7117 1
257 . 1 1 25 25 GLN HG3 H 1 1.73 0.02 . 2 . . . . 25 GLN HG3 . 7117 1
258 . 1 1 25 25 GLN HE21 H 1 7.24 0.02 . 2 . . . . 25 GLN HE21 . 7117 1
259 . 1 1 25 25 GLN HE22 H 1 6.94 0.02 . 2 . . . . 25 GLN HE22 . 7117 1
260 . 1 1 25 25 GLN C C 13 174.7 0.3 . 1 . . . . 25 GLN C . 7117 1
261 . 1 1 25 25 GLN CA C 13 56.2 0.3 . 1 . . . . 25 GLN CA . 7117 1
262 . 1 1 25 25 GLN CB C 13 29.7 0.3 . 1 . . . . 25 GLN CB . 7117 1
263 . 1 1 25 25 GLN CG C 13 34.5 0.3 . 1 . . . . 25 GLN CG . 7117 1
264 . 1 1 25 25 GLN CD C 13 179.9 0.3 . 1 . . . . 25 GLN CD . 7117 1
265 . 1 1 25 25 GLN N N 15 127.8 0.2 . 1 . . . . 25 GLN N . 7117 1
266 . 1 1 25 25 GLN NE2 N 15 111.6 0.2 . 1 . . . . 25 GLN NE2 . 7117 1
267 . 1 1 26 26 GLU H H 1 9.13 0.02 . 1 . . . . 26 GLU HN . 7117 1
268 . 1 1 26 26 GLU HA H 1 4.59 0.02 . 1 . . . . 26 GLU HA . 7117 1
269 . 1 1 26 26 GLU HB2 H 1 1.75 0.02 . 1 . . . . 26 GLU HB2 . 7117 1
270 . 1 1 26 26 GLU HB3 H 1 2.00 0.02 . 1 . . . . 26 GLU HB3 . 7117 1
271 . 1 1 26 26 GLU HG2 H 1 2.20 0.02 . 2 . . . . 26 GLU HG2 . 7117 1
272 . 1 1 26 26 GLU HG3 H 1 2.19 0.02 . 2 . . . . 26 GLU HG3 . 7117 1
273 . 1 1 26 26 GLU C C 13 174.8 0.3 . 1 . . . . 26 GLU C . 7117 1
274 . 1 1 26 26 GLU CA C 13 54.6 0.3 . 1 . . . . 26 GLU CA . 7117 1
275 . 1 1 26 26 GLU CB C 13 33.7 0.3 . 1 . . . . 26 GLU CB . 7117 1
276 . 1 1 26 26 GLU CG C 13 36.4 0.3 . 1 . . . . 26 GLU CG . 7117 1
277 . 1 1 26 26 GLU N N 15 128.0 0.2 . 1 . . . . 26 GLU N . 7117 1
278 . 1 1 27 27 ARG H H 1 8.29 0.02 . 1 . . . . 27 ARG HN . 7117 1
279 . 1 1 27 27 ARG HA H 1 5.01 0.02 . 1 . . . . 27 ARG HA . 7117 1
280 . 1 1 27 27 ARG HB2 H 1 1.65 0.02 . 2 . . . . 27 ARG HB2 . 7117 1
281 . 1 1 27 27 ARG HB3 H 1 1.63 0.02 . 2 . . . . 27 ARG HB3 . 7117 1
282 . 1 1 27 27 ARG HG2 H 1 1.47 0.02 . 2 . . . . 27 ARG HG2 . 7117 1
283 . 1 1 27 27 ARG HG3 H 1 1.54 0.02 . 2 . . . . 27 ARG HG3 . 7117 1
284 . 1 1 27 27 ARG HD2 H 1 3.07 0.02 . 2 . . . . 27 ARG HD2 . 7117 1
285 . 1 1 27 27 ARG HD3 H 1 3.08 0.02 . 2 . . . . 27 ARG HD3 . 7117 1
286 . 1 1 27 27 ARG HE H 1 7.11 0.02 . 1 . . . . 27 ARG HE . 7117 1
287 . 1 1 27 27 ARG C C 13 176.6 0.3 . 1 . . . . 27 ARG C . 7117 1
288 . 1 1 27 27 ARG CA C 13 54.6 0.3 . 1 . . . . 27 ARG CA . 7117 1
289 . 1 1 27 27 ARG CB C 13 32.7 0.3 . 1 . . . . 27 ARG CB . 7117 1
290 . 1 1 27 27 ARG CG C 13 27.3 0.3 . 1 . . . . 27 ARG CG . 7117 1
291 . 1 1 27 27 ARG CD C 13 43.4 0.3 . 1 . . . . 27 ARG CD . 7117 1
292 . 1 1 27 27 ARG N N 15 119.9 0.2 . 1 . . . . 27 ARG N . 7117 1
293 . 1 1 27 27 ARG NE N 15 112.6 0.2 . 1 . . . . 27 ARG NE . 7117 1
294 . 1 1 28 28 ASN H H 1 8.65 0.02 . 1 . . . . 28 ASN HN . 7117 1
295 . 1 1 28 28 ASN HA H 1 4.87 0.02 . 1 . . . . 28 ASN HA . 7117 1
296 . 1 1 28 28 ASN HB2 H 1 3.41 0.02 . 1 . . . . 28 ASN HB2 . 7117 1
297 . 1 1 28 28 ASN HB3 H 1 2.90 0.02 . 1 . . . . 28 ASN HB3 . 7117 1
298 . 1 1 28 28 ASN HD21 H 1 7.72 0.02 . 2 . . . . 28 ASN HD21 . 7117 1
299 . 1 1 28 28 ASN HD22 H 1 7.20 0.02 . 2 . . . . 28 ASN HD22 . 7117 1
300 . 1 1 28 28 ASN C C 13 177.1 0.3 . 1 . . . . 28 ASN C . 7117 1
301 . 1 1 28 28 ASN CA C 13 50.9 0.3 . 1 . . . . 28 ASN CA . 7117 1
302 . 1 1 28 28 ASN CB C 13 39.0 0.3 . 1 . . . . 28 ASN CB . 7117 1
303 . 1 1 28 28 ASN CG C 13 177.0 0.3 . 1 . . . . 28 ASN CG . 7117 1
304 . 1 1 28 28 ASN N N 15 122.3 0.2 . 1 . . . . 28 ASN N . 7117 1
305 . 1 1 28 28 ASN ND2 N 15 112.3 0.2 . 1 . . . . 28 ASN ND2 . 7117 1
306 . 1 1 29 29 GLU H H 1 9.20 0.02 . 1 . . . . 29 GLU HN . 7117 1
307 . 1 1 29 29 GLU HA H 1 4.15 0.02 . 1 . . . . 29 GLU HA . 7117 1
308 . 1 1 29 29 GLU HB2 H 1 2.05 0.02 . 2 . . . . 29 GLU HB2 . 7117 1
309 . 1 1 29 29 GLU HB3 H 1 2.03 0.02 . 2 . . . . 29 GLU HB3 . 7117 1
310 . 1 1 29 29 GLU HG2 H 1 2.29 0.02 . 2 . . . . 29 GLU HG2 . 7117 1
311 . 1 1 29 29 GLU HG3 H 1 2.26 0.02 . 2 . . . . 29 GLU HG3 . 7117 1
312 . 1 1 29 29 GLU C C 13 176.7 0.3 . 1 . . . . 29 GLU C . 7117 1
313 . 1 1 29 29 GLU CA C 13 58.7 0.3 . 1 . . . . 29 GLU CA . 7117 1
314 . 1 1 29 29 GLU CB C 13 29.1 0.3 . 1 . . . . 29 GLU CB . 7117 1
315 . 1 1 29 29 GLU CG C 13 35.7 0.3 . 1 . . . . 29 GLU CG . 7117 1
316 . 1 1 29 29 GLU N N 15 119.6 0.2 . 1 . . . . 29 GLU N . 7117 1
317 . 1 1 30 30 ASN H H 1 7.80 0.02 . 1 . . . . 30 ASN HN . 7117 1
318 . 1 1 30 30 ASN HA H 1 4.79 0.02 . 1 . . . . 30 ASN HA . 7117 1
319 . 1 1 30 30 ASN HB2 H 1 2.56 0.02 . 1 . . . . 30 ASN HB2 . 7117 1
320 . 1 1 30 30 ASN HB3 H 1 2.89 0.02 . 1 . . . . 30 ASN HB3 . 7117 1
321 . 1 1 30 30 ASN HD21 H 1 7.57 0.02 . 2 . . . . 30 ASN HD21 . 7117 1
322 . 1 1 30 30 ASN HD22 H 1 6.97 0.02 . 2 . . . . 30 ASN HD22 . 7117 1
323 . 1 1 30 30 ASN C C 13 175.3 0.3 . 1 . . . . 30 ASN C . 7117 1
324 . 1 1 30 30 ASN CA C 13 52.7 0.3 . 1 . . . . 30 ASN CA . 7117 1
325 . 1 1 30 30 ASN CB C 13 39.1 0.3 . 1 . . . . 30 ASN CB . 7117 1
326 . 1 1 30 30 ASN CG C 13 177.0 0.3 . 1 . . . . 30 ASN CG . 7117 1
327 . 1 1 30 30 ASN N N 15 116.2 0.2 . 1 . . . . 30 ASN N . 7117 1
328 . 1 1 30 30 ASN ND2 N 15 112.5 0.2 . 1 . . . . 30 ASN ND2 . 7117 1
329 . 1 1 31 31 GLY H H 1 8.21 0.02 . 1 . . . . 31 GLY HN . 7117 1
330 . 1 1 31 31 GLY HA2 H 1 4.16 0.02 . 2 . . . . 31 GLY HA1 . 7117 1
331 . 1 1 31 31 GLY HA3 H 1 3.62 0.02 . 2 . . . . 31 GLY HA2 . 7117 1
332 . 1 1 31 31 GLY C C 13 174.2 0.3 . 1 . . . . 31 GLY C . 7117 1
333 . 1 1 31 31 GLY CA C 13 45.3 0.3 . 1 . . . . 31 GLY CA . 7117 1
334 . 1 1 31 31 GLY N N 15 107.0 0.2 . 1 . . . . 31 GLY N . 7117 1
335 . 1 1 32 32 HIS H H 1 7.95 0.02 . 1 . . . . 32 HIS HN . 7117 1
336 . 1 1 32 32 HIS HA H 1 4.87 0.02 . 1 . . . . 32 HIS HA . 7117 1
337 . 1 1 32 32 HIS HB2 H 1 3.24 0.02 . 2 . . . . 32 HIS HB2 . 7117 1
338 . 1 1 32 32 HIS HB3 H 1 3.08 0.02 . 2 . . . . 32 HIS HB3 . 7117 1
339 . 1 1 32 32 HIS C C 13 174.5 0.3 . 1 . . . . 32 HIS C . 7117 1
340 . 1 1 32 32 HIS CA C 13 54.3 0.3 . 1 . . . . 32 HIS CA . 7117 1
341 . 1 1 32 32 HIS CB C 13 30.8 0.3 . 1 . . . . 32 HIS CB . 7117 1
342 . 1 1 32 32 HIS N N 15 119.4 0.2 . 1 . . . . 32 HIS N . 7117 1
343 . 1 1 33 33 THR H H 1 8.77 0.02 . 1 . . . . 33 THR HN . 7117 1
344 . 1 1 33 33 THR HA H 1 4.66 0.02 . 1 . . . . 33 THR HA . 7117 1
345 . 1 1 33 33 THR HB H 1 3.99 0.02 . 1 . . . . 33 THR HB . 7117 1
346 . 1 1 33 33 THR HG21 H 1 1.08 0.02 . 1 . . . . 33 THR HG2 . 7117 1
347 . 1 1 33 33 THR HG22 H 1 1.08 0.02 . 1 . . . . 33 THR HG2 . 7117 1
348 . 1 1 33 33 THR HG23 H 1 1.08 0.02 . 1 . . . . 33 THR HG2 . 7117 1
349 . 1 1 33 33 THR C C 13 174.0 0.3 . 1 . . . . 33 THR C . 7117 1
350 . 1 1 33 33 THR CA C 13 63.6 0.3 . 1 . . . . 33 THR CA . 7117 1
351 . 1 1 33 33 THR CB C 13 69.2 0.3 . 1 . . . . 33 THR CB . 7117 1
352 . 1 1 33 33 THR CG2 C 13 22.3 0.3 . 1 . . . . 33 THR CG2 . 7117 1
353 . 1 1 33 33 THR N N 15 120.3 0.2 . 1 . . . . 33 THR N . 7117 1
354 . 1 1 34 34 VAL H H 1 8.69 0.02 . 1 . . . . 34 VAL HN . 7117 1
355 . 1 1 34 34 VAL HA H 1 4.60 0.02 . 1 . . . . 34 VAL HA . 7117 1
356 . 1 1 34 34 VAL HB H 1 2.22 0.02 . 1 . . . . 34 VAL HB . 7117 1
357 . 1 1 34 34 VAL HG11 H 1 0.95 0.02 . 1 . . . . 34 VAL HG1 . 7117 1
358 . 1 1 34 34 VAL HG12 H 1 0.95 0.02 . 1 . . . . 34 VAL HG1 . 7117 1
359 . 1 1 34 34 VAL HG13 H 1 0.95 0.02 . 1 . . . . 34 VAL HG1 . 7117 1
360 . 1 1 34 34 VAL HG21 H 1 0.87 0.02 . 1 . . . . 34 VAL HG2 . 7117 1
361 . 1 1 34 34 VAL HG22 H 1 0.87 0.02 . 1 . . . . 34 VAL HG2 . 7117 1
362 . 1 1 34 34 VAL HG23 H 1 0.87 0.02 . 1 . . . . 34 VAL HG2 . 7117 1
363 . 1 1 34 34 VAL C C 13 172.5 0.3 . 1 . . . . 34 VAL C . 7117 1
364 . 1 1 34 34 VAL CA C 13 60.0 0.3 . 1 . . . . 34 VAL CA . 7117 1
365 . 1 1 34 34 VAL CB C 13 35.6 0.3 . 1 . . . . 34 VAL CB . 7117 1
366 . 1 1 34 34 VAL CG1 C 13 22.3 0.3 . 1 . . . . 34 VAL CG1 . 7117 1
367 . 1 1 34 34 VAL CG2 C 13 19.3 0.3 . 1 . . . . 34 VAL CG2 . 7117 1
368 . 1 1 34 34 VAL N N 15 123.3 0.2 . 1 . . . . 34 VAL N . 7117 1
369 . 1 1 35 35 TYR H H 1 7.97 0.02 . 1 . . . . 35 TYR HN . 7117 1
370 . 1 1 35 35 TYR HA H 1 5.45 0.02 . 1 . . . . 35 TYR HA . 7117 1
371 . 1 1 35 35 TYR HB2 H 1 2.95 0.02 . 1 . . . . 35 TYR HB2 . 7117 1
372 . 1 1 35 35 TYR HB3 H 1 2.73 0.02 . 1 . . . . 35 TYR HB3 . 7117 1
373 . 1 1 35 35 TYR HD1 H 1 6.94 0.02 . 1 . . . . 35 TYR HD1 . 7117 1
374 . 1 1 35 35 TYR HD2 H 1 6.94 0.02 . 1 . . . . 35 TYR HD2 . 7117 1
375 . 1 1 35 35 TYR HE1 H 1 6.81 0.02 . 1 . . . . 35 TYR HE1 . 7117 1
376 . 1 1 35 35 TYR HE2 H 1 6.81 0.02 . 1 . . . . 35 TYR HE2 . 7117 1
377 . 1 1 35 35 TYR C C 13 176.0 0.3 . 1 . . . . 35 TYR C . 7117 1
378 . 1 1 35 35 TYR CA C 13 56.6 0.3 . 1 . . . . 35 TYR CA . 7117 1
379 . 1 1 35 35 TYR CB C 13 41.4 0.3 . 1 . . . . 35 TYR CB . 7117 1
380 . 1 1 35 35 TYR N N 15 119.2 0.2 . 1 . . . . 35 TYR N . 7117 1
381 . 1 1 36 36 TYR H H 1 8.56 0.02 . 1 . . . . 36 TYR HN . 7117 1
382 . 1 1 36 36 TYR HA H 1 4.89 0.02 . 1 . . . . 36 TYR HA . 7117 1
383 . 1 1 36 36 TYR HB2 H 1 2.50 0.02 . 2 . . . . 36 TYR HB2 . 7117 1
384 . 1 1 36 36 TYR HB3 H 1 2.45 0.02 . 2 . . . . 36 TYR HB3 . 7117 1
385 . 1 1 36 36 TYR HD1 H 1 6.66 0.02 . 1 . . . . 36 TYR HD1 . 7117 1
386 . 1 1 36 36 TYR HD2 H 1 6.66 0.02 . 1 . . . . 36 TYR HD2 . 7117 1
387 . 1 1 36 36 TYR HE1 H 1 6.65 0.02 . 1 . . . . 36 TYR HE1 . 7117 1
388 . 1 1 36 36 TYR HE2 H 1 6.65 0.02 . 1 . . . . 36 TYR HE2 . 7117 1
389 . 1 1 36 36 TYR C C 13 177.0 0.3 . 1 . . . . 36 TYR C . 7117 1
390 . 1 1 36 36 TYR CA C 13 57.1 0.3 . 1 . . . . 36 TYR CA . 7117 1
391 . 1 1 36 36 TYR CB C 13 44.3 0.3 . 1 . . . . 36 TYR CB . 7117 1
392 . 1 1 36 36 TYR N N 15 120.4 0.2 . 1 . . . . 36 TYR N . 7117 1
393 . 1 1 37 37 CYS H H 1 8.71 0.02 . 1 . . . . 37 CYS HN . 7117 1
394 . 1 1 37 37 CYS HA H 1 4.92 0.02 . 1 . . . . 37 CYS HA . 7117 1
395 . 1 1 37 37 CYS HB2 H 1 3.21 0.02 . 1 . . . . 37 CYS HB2 . 7117 1
396 . 1 1 37 37 CYS HB3 H 1 2.71 0.02 . 1 . . . . 37 CYS HB3 . 7117 1
397 . 1 1 37 37 CYS C C 13 175.3 0.3 . 1 . . . . 37 CYS C . 7117 1
398 . 1 1 37 37 CYS CA C 13 55.9 0.3 . 1 . . . . 37 CYS CA . 7117 1
399 . 1 1 37 37 CYS CB C 13 40.7 0.3 . 1 . . . . 37 CYS CB . 7117 1
400 . 1 1 37 37 CYS N N 15 121.4 0.2 . 1 . . . . 37 CYS N . 7117 1
401 . 1 1 38 38 ARG H H 1 8.92 0.02 . 1 . . . . 38 ARG HN . 7117 1
402 . 1 1 38 38 ARG HA H 1 4.99 0.02 . 1 . . . . 38 ARG HA . 7117 1
403 . 1 1 38 38 ARG HB2 H 1 2.03 0.02 . 2 . . . . 38 ARG HB2 . 7117 1
404 . 1 1 38 38 ARG HB3 H 1 2.04 0.02 . 2 . . . . 38 ARG HB3 . 7117 1
405 . 1 1 38 38 ARG HG2 H 1 1.72 0.02 . 2 . . . . 38 ARG HG2 . 7117 1
406 . 1 1 38 38 ARG HG3 H 1 1.75 0.02 . 2 . . . . 38 ARG HG3 . 7117 1
407 . 1 1 38 38 ARG HD2 H 1 2.99 0.02 . 1 . . . . 38 ARG HD2 . 7117 1
408 . 1 1 38 38 ARG HD3 H 1 3.58 0.02 . 1 . . . . 38 ARG HD3 . 7117 1
409 . 1 1 38 38 ARG HE H 1 8.48 0.02 . 1 . . . . 38 ARG HE . 7117 1
410 . 1 1 38 38 ARG C C 13 175.3 0.3 . 1 . . . . 38 ARG C . 7117 1
411 . 1 1 38 38 ARG CA C 13 53.0 0.3 . 1 . . . . 38 ARG CA . 7117 1
412 . 1 1 38 38 ARG CB C 13 33.4 0.3 . 1 . . . . 38 ARG CB . 7117 1
413 . 1 1 38 38 ARG CG C 13 25.5 0.3 . 1 . . . . 38 ARG CG . 7117 1
414 . 1 1 38 38 ARG CD C 13 43.0 0.3 . 1 . . . . 38 ARG CD . 7117 1
415 . 1 1 38 38 ARG N N 15 124.5 0.2 . 1 . . . . 38 ARG N . 7117 1
416 . 1 1 38 38 ARG NE N 15 114.6 0.2 . 1 . . . . 38 ARG NE . 7117 1
417 . 1 1 39 39 ALA H H 1 8.65 0.02 . 1 . . . . 39 ALA HN . 7117 1
418 . 1 1 39 39 ALA HA H 1 4.22 0.02 . 1 . . . . 39 ALA HA . 7117 1
419 . 1 1 39 39 ALA HB1 H 1 1.36 0.02 . 1 . . . . 39 ALA HB . 7117 1
420 . 1 1 39 39 ALA HB2 H 1 1.36 0.02 . 1 . . . . 39 ALA HB . 7117 1
421 . 1 1 39 39 ALA HB3 H 1 1.36 0.02 . 1 . . . . 39 ALA HB . 7117 1
422 . 1 1 39 39 ALA C C 13 175.3 0.3 . 1 . . . . 39 ALA C . 7117 1
423 . 1 1 39 39 ALA CA C 13 53.6 0.3 . 1 . . . . 39 ALA CA . 7117 1
424 . 1 1 39 39 ALA CB C 13 20.2 0.3 . 1 . . . . 39 ALA CB . 7117 1
425 . 1 1 39 39 ALA N N 15 132.7 0.2 . 1 . . . . 39 ALA N . 7117 1
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save_