data_31088
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31088
_Entry.Title
;
Solution NMR structure of a multifunctional synthetic peptide Hp-MAP3 derived from Temporin-PTa
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-05-31
_Entry.Accession_date 2023-05-31
_Entry.Last_release_date 2023-09-19
_Entry.Original_release_date 2023-09-19
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 C. Freitas C. D.P. . . 31088
2 L. Migliolo L. . . . 31088
3 P. Silva P. S. . . 31088
4 L. Liao L. M. . . 31088
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'ANTIMICROBIAL PROTEIN' . 31088
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31088
spectral_peak_list 1 31088
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 54 31088
'1H chemical shifts' 117 31088
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 . . 2024-06-20 . original BMRB . 31088
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8T01 'BMRB Entry Tracking System' 31088
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31088
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Solution NMR structure of a multifunctional synthetic peptide Hp-MAP3 derived from Temporin-PTa.
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 C. Freitas C. D.P. . . 31088 1
2 L. Migliolo L. . . . 31088 1
3 P. Silva P. S. . . 31088 1
4 L. Liao L. M. . . 31088 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31088
_Assembly.ID 1
_Assembly.Name 'Hp-MAP3 peptide'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_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 unit_1 1 $entity_1 A A yes . . . . . . 31088 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31088
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
LLKKVLALLKKVL
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 13
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state .
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1483.021
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
The Hp-MAP3 peptide is an analog derived from Temporin-PTa.
The primary sequence of the parent peptide was used as a template for rational design,
using amino acid residues for charge modification and hydrophobicity.
Thus obtaining an amphipathic peptide.
;
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . LEU . 31088 1
2 . LEU . 31088 1
3 . LYS . 31088 1
4 . LYS . 31088 1
5 . VAL . 31088 1
6 . LEU . 31088 1
7 . ALA . 31088 1
8 . LEU . 31088 1
9 . LEU . 31088 1
10 . LYS . 31088 1
11 . LYS . 31088 1
12 . VAL . 31088 1
13 . LEU . 31088 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
. LEU 1 1 31088 1
. LEU 2 2 31088 1
. LYS 3 3 31088 1
. LYS 4 4 31088 1
. VAL 5 5 31088 1
. LEU 6 6 31088 1
. ALA 7 7 31088 1
. LEU 8 8 31088 1
. LEU 9 9 31088 1
. LYS 10 10 31088 1
. LYS 11 11 31088 1
. VAL 12 12 31088 1
. LEU 13 13 31088 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 31088
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 395594 organism . 'Pulchrana picturata' 'Pulchrana picturata' . . Eukaryota Metazoa Pulchrana picturata . . . . . . . . . . . . . 31088 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 31088
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31088 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31088
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1.5 mM Hp-MAP3 (peptide), 75 mM [U-98% 2H] SDS-d25, 0.05 % [U-98% 2H] DSS-D6, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'Hp-MAP3 (peptide)' 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 31088 1
2 SDS-d25 '[U-98% 2H]' . . . . . . 75 . . mM . . . . 31088 1
3 DSS-D6 '[U-98% 2H]' . . . . . . 0.05 . . % . . . . 31088 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 31088
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' neutral . 'Not defined' 31088 1
pH 6.8 . pH 31088 1
pressure 1 . atm 31088 1
temperature 298 . K 31088 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31088
_Software.ID 1
_Software.Type .
_Software.Name TopSpin
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 31088 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 31088 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31088
_Software.ID 2
_Software.Type .
_Software.Name 'CcpNmr Analysis'
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
CCPN . . 31088 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 31088 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31088
_Software.ID 3
_Software.Type .
_Software.Name 'CcpNmr Analysis Assign'
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
CCPN . . 31088 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 31088 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 31088
_Software.ID 4
_Software.Type .
_Software.Name ARIA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Linge, O'Donoghue and Nilges" . . 31088 4
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 31088 4
stop_
save_
save_software_5
_Software.Sf_category software
_Software.Sf_framecode software_5
_Software.Entry_ID 31088
_Software.ID 5
_Software.Type .
_Software.Name CNS
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31088 5
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31088 5
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 31088
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_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 31088
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker 'AVANCE III' . 500 . . . 31088 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 31088
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31088 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31088 1
3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31088 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 31088
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . 31088 1
H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31088 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 31088
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 31088 1
2 '2D 1H-1H TOCSY' . . . 31088 1
3 '2D 1H-13C HSQC' . . . 31088 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 LEU HA H 1 4.027 0.0 . 1 . . 141 . A 1 LEU HA . 31088 1
2 . 1 . 1 1 1 LEU HB2 H 1 1.589 0.0 . 1 . . 146 . A 1 LEU HB2 . 31088 1
3 . 1 . 1 1 1 LEU HB3 H 1 1.589 0.0 . 1 . . 147 . A 1 LEU HB3 . 31088 1
4 . 1 . 1 1 1 LEU HD11 H 1 1.026 0.0 . 2 . . 142 . A 1 LEU HD11 . 31088 1
5 . 1 . 1 1 1 LEU HD12 H 1 1.026 0.0 . 2 . . 142 . A 1 LEU HD12 . 31088 1
6 . 1 . 1 1 1 LEU HD13 H 1 1.026 0.0 . 2 . . 142 . A 1 LEU HD13 . 31088 1
7 . 1 . 1 1 1 LEU HD21 H 1 1.026 0.0 . 2 . . 143 . A 1 LEU HD21 . 31088 1
8 . 1 . 1 1 1 LEU HD22 H 1 1.026 0.0 . 2 . . 143 . A 1 LEU HD22 . 31088 1
9 . 1 . 1 1 1 LEU HD23 H 1 1.026 0.0 . 2 . . 143 . A 1 LEU HD23 . 31088 1
10 . 1 . 1 1 1 LEU CB C 13 41.802 . . 1 . . 148 . A 1 LEU CB . 31088 1
11 . 1 . 1 1 1 LEU CD1 C 13 24.514 . . 1 . . 144 . A 1 LEU CD1 . 31088 1
12 . 1 . 1 1 1 LEU CD2 C 13 24.514 . . 1 . . 145 . A 1 LEU CD2 . 31088 1
13 . 1 . 1 2 2 LEU H H 1 7.681 0.0 . 1 . . 93 . A 2 LEU H . 31088 1
14 . 1 . 1 2 2 LEU HA H 1 4.129 0.0 . 1 . . 94 . A 2 LEU HA . 31088 1
15 . 1 . 1 2 2 LEU HD11 H 1 0.967 0.0 . 2 . . 96 . A 2 LEU HD11 . 31088 1
16 . 1 . 1 2 2 LEU HD12 H 1 0.967 0.0 . 2 . . 96 . A 2 LEU HD12 . 31088 1
17 . 1 . 1 2 2 LEU HD13 H 1 0.967 0.0 . 2 . . 96 . A 2 LEU HD13 . 31088 1
18 . 1 . 1 2 2 LEU HD21 H 1 0.967 0.0 . 2 . . 97 . A 2 LEU HD21 . 31088 1
19 . 1 . 1 2 2 LEU HD22 H 1 0.967 0.0 . 2 . . 97 . A 2 LEU HD22 . 31088 1
20 . 1 . 1 2 2 LEU HD23 H 1 0.967 0.0 . 2 . . 97 . A 2 LEU HD23 . 31088 1
21 . 1 . 1 2 2 LEU CA C 13 57.804 . . 1 . . 95 . A 2 LEU CA . 31088 1
22 . 1 . 1 2 2 LEU CD1 C 13 25.075 . . 1 . . 110 . A 2 LEU CD1 . 31088 1
23 . 1 . 1 2 2 LEU CD2 C 13 25.075 . . 1 . . 111 . A 2 LEU CD2 . 31088 1
24 . 1 . 1 3 3 LYS H H 1 7.938 0.0 . 1 . . 74 . A 3 LYS H . 31088 1
25 . 1 . 1 3 3 LYS HA H 1 4.165 0.0 . 1 . . 73 . A 3 LYS HA . 31088 1
26 . 1 . 1 3 3 LYS HB2 H 1 2.023 0.0 . 2 . . 105 . A 3 LYS HB2 . 31088 1
27 . 1 . 1 3 3 LYS HB3 H 1 2.023 0.0 . 2 . . 106 . A 3 LYS HB3 . 31088 1
28 . 1 . 1 3 3 LYS HG2 H 1 1.575 0.0 . 2 . . 108 . A 3 LYS HG2 . 31088 1
29 . 1 . 1 3 3 LYS HG3 H 1 1.575 0.0 . 2 . . 109 . A 3 LYS HG3 . 31088 1
30 . 1 . 1 3 3 LYS HD2 H 1 1.739 0.0 . 2 . . 102 . A 3 LYS HD2 . 31088 1
31 . 1 . 1 3 3 LYS HD3 H 1 1.739 0.0 . 2 . . 103 . A 3 LYS HD3 . 31088 1
32 . 1 . 1 3 3 LYS HE2 H 1 3.009 0.0 . 2 . . 99 . A 3 LYS HE2 . 31088 1
33 . 1 . 1 3 3 LYS HE3 H 1 3.009 0.0 . 2 . . 100 . A 3 LYS HE3 . 31088 1
34 . 1 . 1 3 3 LYS CA C 13 57.650 . . 1 . . 76 . A 3 LYS CA . 31088 1
35 . 1 . 1 3 3 LYS CB C 13 32.116 . . 1 . . 104 . A 3 LYS CB . 31088 1
36 . 1 . 1 3 3 LYS CG C 13 25.540 . . 1 . . 107 . A 3 LYS CG . 31088 1
37 . 1 . 1 3 3 LYS CD C 13 29.235 . . 1 . . 101 . A 3 LYS CD . 31088 1
38 . 1 . 1 3 3 LYS CE C 13 42.236 . . 1 . . 98 . A 3 LYS CE . 31088 1
39 . 1 . 1 4 4 LYS H H 1 8.278 0.0 . 1 . . 60 . A 4 LYS H . 31088 1
40 . 1 . 1 4 4 LYS HA H 1 3.955 0.0 . 1 . . 59 . A 4 LYS HA . 31088 1
41 . 1 . 1 4 4 LYS HB2 H 1 1.856 0.0 . 2 . . 61 . A 4 LYS HB2 . 31088 1
42 . 1 . 1 4 4 LYS HB3 H 1 1.926 0.0 . 2 . . 62 . A 4 LYS HB3 . 31088 1
43 . 1 . 1 4 4 LYS HG2 H 1 1.566 0.0 . 2 . . 65 . A 4 LYS HG2 . 31088 1
44 . 1 . 1 4 4 LYS HG3 H 1 1.444 0.0 . 2 . . 66 . A 4 LYS HG3 . 31088 1
45 . 1 . 1 4 4 LYS HD2 H 1 1.733 0.0 . 2 . . 63 . A 4 LYS HD2 . 31088 1
46 . 1 . 1 4 4 LYS HD3 H 1 1.733 0.0 . 2 . . 64 . A 4 LYS HD3 . 31088 1
47 . 1 . 1 4 4 LYS HE2 H 1 3.030 0.0 . 1 . . 67 . A 4 LYS HE2 . 31088 1
48 . 1 . 1 4 4 LYS HE3 H 1 3.030 0.0 . 1 . . 68 . A 4 LYS HE3 . 31088 1
49 . 1 . 1 4 4 LYS CA C 13 60.175 . . 1 . . 75 . A 4 LYS CA . 31088 1
50 . 1 . 1 4 4 LYS CB C 13 32.125 . . 1 . . 70 . A 4 LYS CB . 31088 1
51 . 1 . 1 4 4 LYS CG C 13 25.543 0.0 . 1 . . 69 . A 4 LYS CG . 31088 1
52 . 1 . 1 4 4 LYS CD C 13 29.277 . . 1 . . 71 . A 4 LYS CD . 31088 1
53 . 1 . 1 4 4 LYS CE C 13 42.308 . . 1 . . 72 . A 4 LYS CE . 31088 1
54 . 1 . 1 5 5 VAL H H 1 7.627 0.0 . 1 . . 51 . A 5 VAL H . 31088 1
55 . 1 . 1 5 5 VAL HA H 1 3.624 0.0 . 1 . . 52 . A 5 VAL HA . 31088 1
56 . 1 . 1 5 5 VAL HB H 1 2.205 0.0 . 1 . . 53 . A 5 VAL HB . 31088 1
57 . 1 . 1 5 5 VAL HG11 H 1 1.057 0.0 . 2 . . 55 . A 5 VAL HG11 . 31088 1
58 . 1 . 1 5 5 VAL HG12 H 1 1.057 0.0 . 2 . . 55 . A 5 VAL HG12 . 31088 1
59 . 1 . 1 5 5 VAL HG13 H 1 1.057 0.0 . 2 . . 55 . A 5 VAL HG13 . 31088 1
60 . 1 . 1 5 5 VAL HG21 H 1 0.948 0.0 . 2 . . 56 . A 5 VAL HG21 . 31088 1
61 . 1 . 1 5 5 VAL HG22 H 1 0.948 0.0 . 2 . . 56 . A 5 VAL HG22 . 31088 1
62 . 1 . 1 5 5 VAL HG23 H 1 0.948 0.0 . 2 . . 56 . A 5 VAL HG23 . 31088 1
63 . 1 . 1 5 5 VAL CB C 13 31.559 . . 1 . . 54 . A 5 VAL CB . 31088 1
64 . 1 . 1 5 5 VAL CG1 C 13 23.086 . . 2 . . 57 . A 5 VAL CG1 . 31088 1
65 . 1 . 1 5 5 VAL CG2 C 13 21.439 . . 2 . . 58 . A 5 VAL CG2 . 31088 1
66 . 1 . 1 6 6 LEU H H 1 8.178 0.001 . 1 . . 90 . A 6 LEU H . 31088 1
67 . 1 . 1 6 6 LEU HA H 1 4.038 0.0 . 1 . . 91 . A 6 LEU HA . 31088 1
68 . 1 . 1 6 6 LEU HB2 H 1 1.645 0.0 . 2 . . 138 . A 6 LEU HB2 . 31088 1
69 . 1 . 1 6 6 LEU HB3 H 1 1.645 0.0 . 2 . . 140 . A 6 LEU HB3 . 31088 1
70 . 1 . 1 6 6 LEU HD11 H 1 0.895 0.0 . 2 . . 123 . A 6 LEU HD11 . 31088 1
71 . 1 . 1 6 6 LEU HD12 H 1 0.895 0.0 . 2 . . 123 . A 6 LEU HD12 . 31088 1
72 . 1 . 1 6 6 LEU HD13 H 1 0.895 0.0 . 2 . . 123 . A 6 LEU HD13 . 31088 1
73 . 1 . 1 6 6 LEU HD21 H 1 0.895 0.0 . 2 . . 124 . A 6 LEU HD21 . 31088 1
74 . 1 . 1 6 6 LEU HD22 H 1 0.895 0.0 . 2 . . 124 . A 6 LEU HD22 . 31088 1
75 . 1 . 1 6 6 LEU HD23 H 1 0.895 0.0 . 2 . . 124 . A 6 LEU HD23 . 31088 1
76 . 1 . 1 6 6 LEU CA C 13 58.021 . . 1 . . 92 . A 6 LEU CA . 31088 1
77 . 1 . 1 6 6 LEU CB C 13 41.382 . . 1 . . 139 . A 6 LEU CB . 31088 1
78 . 1 . 1 6 6 LEU CD1 C 13 23.204 . . 1 . . 121 . A 6 LEU CD1 . 31088 1
79 . 1 . 1 6 6 LEU CD2 C 13 23.204 . . 1 . . 122 . A 6 LEU CD2 . 31088 1
80 . 1 . 1 7 7 ALA H H 1 7.634 0.0 . 1 . . 1 . A 7 ALA H . 31088 1
81 . 1 . 1 7 7 ALA HA H 1 4.056 0.0 . 1 . . 2 . A 7 ALA HA . 31088 1
82 . 1 . 1 7 7 ALA HB1 H 1 1.524 0.0 . 1 . . 3 . A 7 ALA HB1 . 31088 1
83 . 1 . 1 7 7 ALA HB2 H 1 1.524 0.0 . 1 . . 3 . A 7 ALA HB2 . 31088 1
84 . 1 . 1 7 7 ALA HB3 H 1 1.524 0.0 . 1 . . 3 . A 7 ALA HB3 . 31088 1
85 . 1 . 1 7 7 ALA CA C 13 55.016 . . 1 . . 5 . A 7 ALA CA . 31088 1
86 . 1 . 1 7 7 ALA CB C 13 18.148 0.0 . 1 . . 4 . A 7 ALA CB . 31088 1
87 . 1 . 1 8 8 LEU H H 1 7.681 0.0 . 1 . . 80 . A 8 LEU H . 31088 1
88 . 1 . 1 8 8 LEU HA H 1 4.131 0.0 . 1 . . 81 . A 8 LEU HA . 31088 1
89 . 1 . 1 8 8 LEU HB2 H 1 1.918 0.0 . 2 . . 83 . A 8 LEU HB2 . 31088 1
90 . 1 . 1 8 8 LEU HB3 H 1 1.918 0.0 . 2 . . 84 . A 8 LEU HB3 . 31088 1
91 . 1 . 1 8 8 LEU HG H 1 1.829 0.0 . 1 . . 86 . A 8 LEU HG . 31088 1
92 . 1 . 1 8 8 LEU HD11 H 1 0.940 0.0 . 1 . . 88 . A 8 LEU HD11 . 31088 1
93 . 1 . 1 8 8 LEU HD12 H 1 0.940 0.0 . 1 . . 88 . A 8 LEU HD12 . 31088 1
94 . 1 . 1 8 8 LEU HD13 H 1 0.940 0.0 . 1 . . 88 . A 8 LEU HD13 . 31088 1
95 . 1 . 1 8 8 LEU CA C 13 57.768 . . 1 . . 82 . A 8 LEU CA . 31088 1
96 . 1 . 1 8 8 LEU CB C 13 41.860 . . 1 . . 85 . A 8 LEU CB . 31088 1
97 . 1 . 1 8 8 LEU CG C 13 27.114 . . 1 . . 87 . A 8 LEU CG . 31088 1
98 . 1 . 1 8 8 LEU CD1 C 13 23.806 . . 1 . . 89 . A 8 LEU CD1 . 31088 1
99 . 1 . 1 8 8 LEU CD2 C 13 23.806 . . 1 . . 129 . A 8 LEU CD2 . 31088 1
100 . 1 . 1 9 9 LEU H H 1 8.178 0.001 . 1 . . 77 . A 9 LEU H . 31088 1
101 . 1 . 1 9 9 LEU HA H 1 4.020 0.001 . 1 . . 78 . A 9 LEU HA . 31088 1
102 . 1 . 1 9 9 LEU HB2 H 1 1.898 0.0 . 2 . . 125 . A 9 LEU HB2 . 31088 1
103 . 1 . 1 9 9 LEU HB3 H 1 1.898 0.0 . 2 . . 126 . A 9 LEU HB3 . 31088 1
104 . 1 . 1 9 9 LEU HG H 1 1.793 0.0 . 1 . . 128 . A 9 LEU HG . 31088 1
105 . 1 . 1 9 9 LEU HD11 H 1 0.856 0.0 . 1 . . 116 . A 9 LEU HD11 . 31088 1
106 . 1 . 1 9 9 LEU HD12 H 1 0.856 0.0 . 1 . . 116 . A 9 LEU HD12 . 31088 1
107 . 1 . 1 9 9 LEU HD13 H 1 0.856 0.0 . 1 . . 116 . A 9 LEU HD13 . 31088 1
108 . 1 . 1 9 9 LEU HD21 H 1 0.856 0.0 . 1 . . 117 . A 9 LEU HD21 . 31088 1
109 . 1 . 1 9 9 LEU HD22 H 1 0.856 0.0 . 1 . . 117 . A 9 LEU HD22 . 31088 1
110 . 1 . 1 9 9 LEU HD23 H 1 0.856 0.0 . 1 . . 117 . A 9 LEU HD23 . 31088 1
111 . 1 . 1 9 9 LEU CA C 13 57.880 . . 1 . . 79 . A 9 LEU CA . 31088 1
112 . 1 . 1 9 9 LEU CB C 13 41.810 . . 1 . . 112 . A 9 LEU CB . 31088 1
113 . 1 . 1 9 9 LEU CG C 13 27.164 . . 1 . . 127 . A 9 LEU CG . 31088 1
114 . 1 . 1 9 9 LEU CD1 C 13 23.563 . . 1 . . 130 . A 9 LEU CD1 . 31088 1
115 . 1 . 1 9 9 LEU CD2 C 13 23.563 . . 1 . . 118 . A 9 LEU CD2 . 31088 1
116 . 1 . 1 10 10 LYS H H 1 7.977 0.0 . 1 . . 36 . A 10 LYS H . 31088 1
117 . 1 . 1 10 10 LYS HA H 1 4.044 0.0 . 1 . . 37 . A 10 LYS HA . 31088 1
118 . 1 . 1 10 10 LYS HB2 H 1 1.896 0.0 . 2 . . 48 . A 10 LYS HB2 . 31088 1
119 . 1 . 1 10 10 LYS HB3 H 1 1.895 0.006 . 2 . . 49 . A 10 LYS HB3 . 31088 1
120 . 1 . 1 10 10 LYS HG2 H 1 1.533 0.0 . 2 . . 135 . A 10 LYS HG2 . 31088 1
121 . 1 . 1 10 10 LYS HG3 H 1 1.533 0.0 . 2 . . 137 . A 10 LYS HG3 . 31088 1
122 . 1 . 1 10 10 LYS HD2 H 1 1.701 0.0 . 2 . . 44 . A 10 LYS HD2 . 31088 1
123 . 1 . 1 10 10 LYS HD3 H 1 1.701 0.0 . 2 . . 45 . A 10 LYS HD3 . 31088 1
124 . 1 . 1 10 10 LYS HE2 H 1 2.973 0.0 . 2 . . 41 . A 10 LYS HE2 . 31088 1
125 . 1 . 1 10 10 LYS HE3 H 1 2.973 0.0 . 2 . . 42 . A 10 LYS HE3 . 31088 1
126 . 1 . 1 10 10 LYS CA C 13 58.217 . . 1 . . 38 . A 10 LYS CA . 31088 1
127 . 1 . 1 10 10 LYS CB C 13 32.058 . . 1 . . 50 . A 10 LYS CB . 31088 1
128 . 1 . 1 10 10 LYS CG C 13 25.503 . . 1 . . 40 . A 10 LYS CG . 31088 1
129 . 1 . 1 10 10 LYS CD C 13 29.187 . . 1 . . 39 . A 10 LYS CD . 31088 1
130 . 1 . 1 10 10 LYS CE C 13 42.145 . . 1 . . 43 . A 10 LYS CE . 31088 1
131 . 1 . 1 11 11 LYS H H 1 7.685 0.0 . 1 . . 24 . A 11 LYS H . 31088 1
132 . 1 . 1 11 11 LYS HA H 1 4.233 0.0 . 1 . . 25 . A 11 LYS HA . 31088 1
133 . 1 . 1 11 11 LYS HB2 H 1 2.072 0.0 . 2 . . 113 . A 11 LYS HB2 . 31088 1
134 . 1 . 1 11 11 LYS HB3 H 1 2.072 0.0 . 2 . . 114 . A 11 LYS HB3 . 31088 1
135 . 1 . 1 11 11 LYS HG2 H 1 1.450 0.0 . 2 . . 31 . A 11 LYS HG2 . 31088 1
136 . 1 . 1 11 11 LYS HG3 H 1 1.567 0.0 . 2 . . 32 . A 11 LYS HG3 . 31088 1
137 . 1 . 1 11 11 LYS HD2 H 1 1.731 0.0 . 2 . . 34 . A 11 LYS HD2 . 31088 1
138 . 1 . 1 11 11 LYS HD3 H 1 1.731 0.0 . 2 . . 35 . A 11 LYS HD3 . 31088 1
139 . 1 . 1 11 11 LYS HE2 H 1 3.026 0.0 . 2 . . 26 . A 11 LYS HE2 . 31088 1
140 . 1 . 1 11 11 LYS HE3 H 1 3.026 0.0 . 2 . . 27 . A 11 LYS HE3 . 31088 1
141 . 1 . 1 11 11 LYS CA C 13 58.247 . . 1 . . 29 . A 11 LYS CA . 31088 1
142 . 1 . 1 11 11 LYS CB C 13 32.971 . . 1 . . 115 . A 11 LYS CB . 31088 1
143 . 1 . 1 11 11 LYS CG C 13 25.549 . . 1 . . 30 . A 11 LYS CG . 31088 1
144 . 1 . 1 11 11 LYS CD C 13 29.204 . . 1 . . 33 . A 11 LYS CD . 31088 1
145 . 1 . 1 11 11 LYS CE C 13 42.231 . . 1 . . 28 . A 11 LYS CE . 31088 1
146 . 1 . 1 12 12 VAL H H 1 7.612 0.0 . 1 . . 6 . A 12 VAL H . 31088 1
147 . 1 . 1 12 12 VAL HA H 1 4.353 0.0 . 1 . . 7 . A 12 VAL HA . 31088 1
148 . 1 . 1 12 12 VAL HB H 1 2.330 0.0 . 1 . . 9 . A 12 VAL HB . 31088 1
149 . 1 . 1 12 12 VAL HG11 H 1 0.986 0.0 . 2 . . 11 . A 12 VAL HG11 . 31088 1
150 . 1 . 1 12 12 VAL HG12 H 1 0.986 0.0 . 2 . . 11 . A 12 VAL HG12 . 31088 1
151 . 1 . 1 12 12 VAL HG13 H 1 0.986 0.0 . 2 . . 11 . A 12 VAL HG13 . 31088 1
152 . 1 . 1 12 12 VAL HG21 H 1 1.034 0.0 . 2 . . 12 . A 12 VAL HG21 . 31088 1
153 . 1 . 1 12 12 VAL HG22 H 1 1.034 0.0 . 2 . . 12 . A 12 VAL HG22 . 31088 1
154 . 1 . 1 12 12 VAL HG23 H 1 1.034 0.0 . 2 . . 12 . A 12 VAL HG23 . 31088 1
155 . 1 . 1 12 12 VAL CA C 13 62.288 . . 1 . . 8 . A 12 VAL CA . 31088 1
156 . 1 . 1 12 12 VAL CB C 13 33.161 . . 1 . . 10 . A 12 VAL CB . 31088 1
157 . 1 . 1 12 12 VAL CG1 C 13 21.679 . . 2 . . 14 . A 12 VAL CG1 . 31088 1
158 . 1 . 1 12 12 VAL CG2 C 13 19.935 . . 2 . . 13 . A 12 VAL CG2 . 31088 1
159 . 1 . 1 13 13 LEU H H 1 7.461 0.0 . 1 . . 15 . A 13 LEU H . 31088 1
160 . 1 . 1 13 13 LEU HA H 1 4.232 0.0 . 1 . . 16 . A 13 LEU HA . 31088 1
161 . 1 . 1 13 13 LEU HB2 H 1 1.606 0.0 . 2 . . 18 . A 13 LEU HB2 . 31088 1
162 . 1 . 1 13 13 LEU HB3 H 1 1.691 0.0 . 2 . . 19 . A 13 LEU HB3 . 31088 1
163 . 1 . 1 13 13 LEU HG H 1 1.783 0.0 . 1 . . 133 . A 13 LEU HG . 31088 1
164 . 1 . 1 13 13 LEU HD11 H 1 0.897 0.0 . 1 . . 20 . A 13 LEU HD11 . 31088 1
165 . 1 . 1 13 13 LEU HD12 H 1 0.897 0.0 . 1 . . 20 . A 13 LEU HD12 . 31088 1
166 . 1 . 1 13 13 LEU HD13 H 1 0.897 0.0 . 1 . . 20 . A 13 LEU HD13 . 31088 1
167 . 1 . 1 13 13 LEU CA C 13 56.576 0.001 . 1 . . 17 . A 13 LEU CA . 31088 1
168 . 1 . 1 13 13 LEU CB C 13 43.119 . . 1 . . 22 . A 13 LEU CB . 31088 1
169 . 1 . 1 13 13 LEU CG C 13 27.145 . . 1 . . 132 . A 13 LEU CG . 31088 1
170 . 1 . 1 13 13 LEU CD1 C 13 25.852 . . 1 . . 119 . A 13 LEU CD1 . 31088 1
171 . 1 . 1 13 13 LEU CD2 C 13 25.852 . . 1 . . 120 . A 13 LEU CD2 . 31088 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 31088
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-1H NOESY'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 2
#INAME 1 H
#INAME 2 H
#CYANAFORMAT HH
1 7.634 4.056 1 T 1.040e+06 0.00e+00 a 0 H.7 HA.7
2 7.634 1.524 1 T 1.909e+06 0.00e+00 a 0 H.7 QB.7
3 4.056 1.524 1 T 8.975e+05 0.00e+00 a 0 HA.7 QB.7
4 1.524 4.056 1 T 3.318e+06 0.00e+00 a 0 QB.7 HA.7
5 1.524 7.634 1 T 2.366e+06 0.00e+00 a 0 QB.7 H.7
6 7.612 4.353 1 T 7.891e+05 0.00e+00 a 0 H.12 HA.12
7 7.612 2.330 1 T 5.349e+05 0.00e+00 a 0 H.12 HB.12
8 7.612 1.034 1 T 1.900e+06 0.00e+00 a 0 H.12 QG2.12
9 7.612 0.986 1 T 9.153e+05 0.00e+00 a 0 H.12 QG1.12
10 2.330 7.612 1 T 3.441e+05 0.00e+00 a 0 HB.12 H.12
11 1.034 7.612 1 T 1.732e+06 0.00e+00 a 0 QG2.12 H.12
12 0.986 7.612 1 T 7.337e+05 0.00e+00 a 0 QG1.12 H.12
13 1.034 4.353 1 T 1.211e+06 0.00e+00 a 0 QG2.12 HA.12
15 2.330 4.353 1 T 1.408e+06 0.00e+00 a 0 HB.12 HA.12
16 1.034 2.330 1 T 1.576e+06 0.00e+00 a 0 QG2.12 HB.12
17 0.986 2.330 1 T 1.329e+06 0.00e+00 a 0 QG1.12 HB.12
18 2.330 1.034 1 T 9.659e+05 0.00e+00 a 0 HB.12 QG2.12
19 2.330 0.986 1 T 7.195e+05 0.00e+00 a 0 HB.12 QG1.12
20 7.461 4.232 1 T 8.570e+05 0.00e+00 a 0 H.13 HA.13
21 7.461 4.353 1 T 4.554e+05 0.00e+00 a 0 H.13 HA.12
22 7.612 7.461 1 T 1.361e+06 0.00e+00 a 0 H.12 H.13
23 7.461 7.612 1 T 1.372e+06 0.00e+00 a 0 H.13 H.12
24 7.461 0.897 1 T 6.848e+05 0.00e+00 a 0 H.13 QD1.13
25 7.461 1.606 1 T 6.767e+05 0.00e+00 a 0 H.13 HB2.13
26 7.461 1.691 1 T 8.977e+05 0.00e+00 a 0 H.13 HB3.13
27 4.232 0.897 1 T 4.246e+05 0.00e+00 a 0 HA.13 QD1.13
28 1.691 7.461 1 T 5.457e+05 0.00e+00 a 0 HB3.13 H.13
29 1.606 7.461 1 T 4.574e+05 0.00e+00 a 0 HB2.13 H.13
30 0.897 7.461 1 T 8.973e+05 0.00e+00 a 0 QD1.13 H.13
31 1.690 4.232 1 T 6.601e+05 0.00e+00 a 0 HB3.13 HA.13
32 1.606 4.231 1 T 6.599e+05 0.00e+00 a 0 HB2.13 HA.13
33 0.897 4.232 1 T 3.278e+06 0.00e+00 a 0 QD1.13 HA.13
34 0.897 1.606 1 T 3.544e+06 0.00e+00 a 0 QD1.13 HB2.13
35 0.897 1.691 1 T 2.325e+06 0.00e+00 a 0 QD1.13 HB3.13
37 1.690 0.897 1 T 1.370e+06 0.00e+00 a 0 HB3.13 QD1.13
38 7.685 4.233 1 T 1.065e+06 0.00e+00 a 0 H.11 HA.11
39 7.612 4.233 1 T 5.919e+05 0.00e+00 a 0 H.12 HA.11
40 7.685 7.461 1 T 3.251e+05 0.00e+00 a 0 H.11 H.13
41 7.461 7.685 1 T 3.170e+05 0.00e+00 a 0 H.13 H.11
42 1.567 3.026 1 T 5.868e+05 0.00e+00 a 0 HG3.11 HE2.11
43 1.450 3.026 1 T 4.342e+05 0.00e+00 a 0 HG2.11 HE2.11
44 1.731 3.026 1 T 2.038e+06 0.00e+00 a 0 HD3.11 HE3.11
45 1.731 7.684 1 T 1.350e+06 0.00e+00 a 0 HD3.11 H.11
46 1.567 7.685 1 T 3.869e+05 0.00e+00 a 0 HG3.11 H.11
47 1.731 4.233 1 T 8.128e+05 0.00e+00 a 0 HD3.11 HA.11
48 1.567 4.233 1 T 5.251e+05 0.00e+00 a 0 HG3.11 HA.11
49 3.026 1.731 1 T 2.156e+06 0.00e+00 a 0 HE2.11 HD3.11
50 1.450 1.731 1 T 2.272e+06 0.00e+00 a 0 HG2.11 HD2.11
51 1.567 1.731 1 T 5.599e+06 0.00e+00 a 0 HG3.11 HD2.11
52 3.027 1.567 1 T 8.782e+05 0.00e+00 a 0 HE2.11 HG3.11
53 3.027 1.450 1 T 5.742e+05 0.00e+00 a 0 HE2.11 HG2.11
54 1.731 1.450 1 T 2.264e+06 0.00e+00 a 0 HD2.11 HG2.11
55 1.731 1.567 1 T 5.117e+06 0.00e+00 a 0 HD2.11 HG3.11
56 1.566 1.450 1 T 3.214e+06 0.00e+00 a 0 HG3.11 HG2.11
57 1.450 1.566 1 T 3.149e+06 0.00e+00 a 0 HG2.11 HG3.11
58 7.684 1.731 1 T 1.474e+06 0.00e+00 a 0 H.11 HD2.11
59 7.977 4.044 1 T 1.343e+06 0.00e+00 a 0 H.10 HA.10
60 7.461 4.044 1 T 3.771e+05 0.00e+00 a 0 H.13 HA.10
61 7.684 4.044 1 T 1.246e+06 0.00e+00 a 0 H.11 HA.10
62 7.685 7.977 1 T 9.153e+05 0.00e+00 a 0 H.11 H.10
63 7.976 7.685 1 T 8.236e+05 0.00e+00 a 0 H.10 H.11
64 4.044 7.976 1 T 6.410e+05 0.00e+00 a 0 HA.10 H.10
65 1.701 2.973 1 T 1.126e+06 0.00e+00 a 0 HD3.10 HE3.10
67 1.700 4.044 1 T 1.391e+06 0.00e+00 a 0 HD3.10 HA.10
68 2.973 1.701 1 T 1.094e+06 0.00e+00 a 0 HE2.10 HD2.10
69 4.044 1.701 1 T 6.739e+05 0.00e+00 a 0 HA.10 HD2.10
70 7.977 1.700 1 T 7.432e+05 0.00e+00 a 0 H.10 HD3.10
71 1.896 7.976 1 T 1.139e+06 0.00e+00 a 0 HB3.10 H.10
72 1.896 4.044 1 T 2.180e+06 0.00e+00 a 0 HB3.10 HA.10
73 1.701 1.896 1 T 2.316e+06 0.00e+00 a 0 HD2.10 HB2.10
74 1.896 1.701 1 T 1.920e+06 0.00e+00 a 0 HB3.10 HD3.10
75 7.977 1.896 1 T 1.364e+06 0.00e+00 a 0 H.10 HB2.10
76 2.206 3.624 1 T 2.484e+05 0.00e+00 a 0 HB.5 HA.5
77 7.627 3.624 1 T 7.005e+05 0.00e+00 a 0 H.5 HA.5
78 2.205 7.627 1 T 5.882e+05 0.00e+00 a 0 HB.5 H.5
79 1.057 7.627 1 T 1.920e+06 0.00e+00 a 0 QG1.5 H.5
80 0.949 7.627 1 T 1.069e+06 0.00e+00 a 0 QG2.5 H.5
82 0.948 3.624 1 T 1.752e+06 0.00e+00 a 0 QG2.5 HA.5
83 1.057 2.206 1 T 1.844e+06 0.00e+00 a 0 QG1.5 HB.5
84 0.948 2.206 1 T 1.929e+06 0.00e+00 a 0 QG2.5 HB.5
85 1.057 0.948 1 T 6.785e+06 0.00e+00 a 0 QG1.5 QG2.5
86 0.948 1.057 1 T 6.850e+06 0.00e+00 a 0 QG2.5 QG1.5
87 2.206 0.949 1 T 1.035e+06 0.00e+00 a 0 HB.5 QG2.5
88 2.206 1.057 1 T 9.865e+05 0.00e+00 a 0 HB.5 QG1.5
89 3.624 1.057 1 T 1.027e+06 0.00e+00 a 0 HA.5 QG1.5
90 3.624 0.949 1 T 1.547e+06 0.00e+00 a 0 HA.5 QG2.5
91 7.627 0.948 1 T 1.053e+06 0.00e+00 a 0 H.5 QG2.5
92 7.627 1.057 1 T 2.180e+06 0.00e+00 a 0 H.5 QG1.5
93 8.278 3.955 1 T 9.525e+05 0.00e+00 a 0 H.4 HA.4
94 8.278 1.733 1 T 6.081e+05 0.00e+00 a 0 H.4 HD3.4
95 8.278 1.856 1 T 8.391e+05 0.00e+00 a 0 H.4 HB2.4
96 8.278 1.926 1 T 1.023e+06 0.00e+00 a 0 H.4 HB3.4
97 8.278 1.444 1 T 3.116e+05 0.00e+00 a 0 H.4 HG3.4
98 8.278 1.566 1 T 5.590e+05 0.00e+00 a 0 H.4 HG2.4
99 3.955 1.444 1 T 2.884e+05 0.00e+00 a 0 HA.4 HG3.4
100 3.955 1.733 1 T 2.887e+05 0.00e+00 a 0 HA.4 HD3.4
101 3.955 1.856 1 T 7.335e+05 0.00e+00 a 0 HA.4 HB2.4
102 3.956 1.925 1 T 5.562e+05 0.00e+00 a 0 HA.4 HB3.4
103 1.926 8.278 1 T 4.669e+05 0.00e+00 a 0 HB3.4 H.4
104 1.856 8.278 1 T 4.770e+05 0.00e+00 a 0 HB2.4 H.4
105 1.733 8.278 1 T 4.213e+05 0.00e+00 a 0 HD3.4 H.4
106 1.444 3.955 1 T 2.942e+05 0.00e+00 a 0 HG3.4 HA.4
107 1.566 3.956 1 T 2.737e+05 0.00e+00 a 0 HG2.4 HA.4
108 1.733 3.956 1 T 3.894e+05 0.00e+00 a 0 HD3.4 HA.4
109 1.856 3.955 1 T 6.354e+05 0.00e+00 a 0 HB2.4 HA.4
110 1.926 3.955 1 T 5.933e+05 0.00e+00 a 0 HB3.4 HA.4
111 1.445 1.856 1 T 6.662e+05 0.00e+00 a 0 HG3.4 HB2.4
112 1.444 1.926 1 T 2.943e+05 0.00e+00 a 0 HG3.4 HB3.4
113 1.566 1.856 1 T 1.863e+06 0.00e+00 a 0 HG2.4 HB2.4
114 1.566 1.926 1 T 1.258e+06 0.00e+00 a 0 HG2.4 HB3.4
115 1.733 1.856 1 T 2.984e+06 0.00e+00 a 0 HD2.4 HB2.4
116 1.733 1.926 1 T 4.504e+06 0.00e+00 a 0 HD2.4 HB3.4
117 1.733 1.444 1 T 2.264e+06 0.00e+00 a 0 HD2.4 HG3.4
118 1.566 1.444 1 T 3.214e+06 0.00e+00 a 0 HG2.4 HG3.4
119 1.856 1.444 1 T 7.402e+05 0.00e+00 a 0 HB2.4 HG3.4
120 1.733 1.566 1 T 5.117e+06 0.00e+00 a 0 HD2.4 HG2.4
121 1.856 1.566 1 T 1.772e+06 0.00e+00 a 0 HB2.4 HG2.4
122 1.926 1.566 1 T 1.188e+06 0.00e+00 a 0 HB3.4 HG2.4
123 1.926 1.733 1 T 4.216e+06 0.00e+00 a 0 HB3.4 HD3.4
124 7.938 4.165 1 T 6.693e+05 0.00e+00 a 0 H.3 HA.3
125 8.278 4.165 1 T 4.282e+05 0.00e+00 a 0 H.4 HA.3
126 7.634 4.165 1 T 7.527e+05 0.00e+00 a 0 H.7 HA.3
127 8.278 7.938 1 T 6.098e+05 0.00e+00 a 0 H.4 H.3
128 7.938 8.278 1 T 3.479e+05 0.00e+00 a 0 H.3 H.4
129 7.938 7.627 1 T 7.621e+05 0.00e+00 a 0 H.3 H.5
130 7.627 7.938 1 T 6.710e+05 0.00e+00 a 0 H.5 H.3
131 8.178 4.020 1 T 1.702e+06 0.00e+00 a 0 H.9 HA.9
132 8.177 3.624 1 T 4.221e+05 0.00e+00 a 0 H.6 HA.5
133 8.178 3.955 1 T 3.182e+05 0.00e+00 a 0 - -
134 7.681 4.131 1 T 1.124e+06 0.00e+00 a 0 H.8 HA.8
135 7.681 3.624 1 T 3.869e+05 0.00e+00 a 0 H.8 HA.5
136 8.177 7.977 1 T 6.311e+05 0.00e+00 a 0 H.9 H.10
137 7.976 8.177 1 T 5.472e+05 0.00e+00 a 0 H.10 H.9
138 7.681 8.177 1 T 1.055e+06 0.00e+00 a 0 H.8 H.9
139 8.177 7.681 1 T 1.178e+06 0.00e+00 a 0 H.9 H.8
140 8.177 7.634 1 T 1.564e+06 0.00e+00 a 0 H.6 H.7
141 7.634 8.176 1 T 1.289e+06 0.00e+00 a 0 H.7 H.6
142 7.681 1.918 1 T 1.501e+06 0.00e+00 a 0 H.8 HB2.8
143 7.681 1.829 1 T 9.684e+05 0.00e+00 a 0 H.8 HG.8
145 0.940 4.131 1 T 2.451e+06 0.00e+00 a 0 QD1.8 HA.8
146 1.829 4.132 1 T 7.613e+05 0.00e+00 a 0 HG.8 HA.8
147 1.918 4.131 1 T 1.018e+06 0.00e+00 a 0 HB2.8 HA.8
148 1.918 7.681 1 T 1.186e+06 0.00e+00 a 0 HB3.8 H.8
149 1.829 7.681 1 T 8.609e+05 0.00e+00 a 0 HG.8 H.8
150 0.940 7.681 1 T 9.901e+05 0.00e+00 a 0 QD1.8 H.8
151 0.940 1.829 1 T 3.526e+06 0.00e+00 a 0 QD1.8 HG.8
152 0.940 1.918 1 T 2.150e+06 0.00e+00 a 0 QD1.8 HB3.8
153 1.917 0.940 1 T 1.696e+06 0.00e+00 a 0 HB2.8 QD1.8
154 1.829 0.940 1 T 2.147e+06 0.00e+00 a 0 HG.8 QD1.8
155 4.131 0.940 1 T 5.859e+05 0.00e+00 a 0 HA.8 QD1.8
156 4.131 1.918 1 T 4.332e+05 0.00e+00 a 0 HA.8 HB2.8
157 4.131 7.681 1 T 3.403e+05 0.00e+00 a 0 HA.8 H.8
158 8.178 4.038 1 T 1.430e+06 0.00e+00 a 0 H.6 HA.6
159 8.178 4.165 1 T 4.009e+05 0.00e+00 a 0 H.6 HA.3
160 8.178 2.205 1 T 7.295e+05 0.00e+00 a 0 - -
161 7.681 4.129 1 T 1.124e+06 0.00e+00 a 0 H.2 HA.2
162 7.681 0.967 1 T 8.173e+05 0.00e+00 a 0 H.2 QD2.2
163 0.967 4.129 1 T 1.528e+06 0.00e+00 a 0 QD2.2 HA.2
164 1.739 4.165 1 T 1.683e+06 0.00e+00 a 0 HD2.3 HA.3
165 2.023 4.164 1 T 6.440e+05 0.00e+00 a 0 HB3.3 HA.3
166 1.575 4.164 1 T 5.559e+05 0.00e+00 a 0 HG3.3 HA.3
168 2.023 7.938 1 T 3.186e+05 0.00e+00 a 0 HB3.3 H.3
169 1.740 7.938 1 T 4.658e+05 0.00e+00 a 0 HD3.3 H.3
170 1.575 7.938 1 T 4.081e+05 0.00e+00 a 0 HG3.3 H.3
171 1.575 2.024 1 T 6.420e+05 0.00e+00 a 0 HG3.3 HB3.3
172 1.740 2.024 1 T 1.792e+06 0.00e+00 a 0 HD2.3 HB2.3
173 4.164 2.024 1 T 3.506e+05 0.00e+00 a 0 HA.3 HB2.3
174 7.938 2.023 1 T 6.223e+05 0.00e+00 a 0 H.3 HB3.3
175 7.938 1.575 1 T 4.274e+05 0.00e+00 a 0 H.3 HG2.3
177 4.164 1.739 1 T 5.303e+05 0.00e+00 a 0 HA.3 HD3.3
178 4.164 1.524 1 T 4.749e+05 0.00e+00 a 0 HA.3 QB.7
179 2.024 1.575 1 T 4.221e+05 0.00e+00 a 0 HB2.3 HG2.3
180 2.024 1.739 1 T 1.154e+06 0.00e+00 a 0 HB3.3 HD2.3
181 3.009 1.739 1 T 2.539e+06 0.00e+00 a 0 HE3.3 HD3.3
182 4.020 8.178 1 T 8.527e+05 0.00e+00 a 0 HA.9 H.9
183 4.038 8.178 1 T 6.777e+05 0.00e+00 a 0 HA.6 H.6
184 7.685 2.072 1 T 8.362e+05 0.00e+00 a 0 H.11 HB3.11
185 2.072 4.233 1 T 6.804e+05 0.00e+00 a 0 HB2.11 HA.11
186 2.072 7.685 1 T 5.568e+05 0.00e+00 a 0 HB3.11 H.11
187 2.072 1.731 1 T 6.142e+05 0.00e+00 a 0 HB2.11 HD2.11
188 1.731 2.072 1 T 1.235e+06 0.00e+00 a 0 HD3.11 HB2.11
189 0.856 4.020 1 T 2.983e+06 0.00e+00 a 0 QD1.9 HA.9
190 0.895 4.037 1 T 1.792e+06 0.00e+00 a 0 QD1.6 HA.6
191 8.178 0.895 1 T 6.965e+05 0.00e+00 a 0 H.6 QD2.6
192 8.178 0.856 1 T 5.075e+05 0.00e+00 a 0 H.9 QD2.9
194 4.019 1.898 1 T 1.113e+06 0.00e+00 a 0 HA.9 HB3.9
195 8.178 1.793 1 T 1.695e+06 0.00e+00 a 0 H.9 HG.9
196 8.177 1.898 1 T 1.868e+06 0.00e+00 a 0 H.9 HB2.9
197 4.020 1.794 1 T 1.113e+06 0.00e+00 a 0 HA.9 HG.9
198 1.898 4.020 1 T 1.705e+06 0.00e+00 a 0 HB2.9 HA.9
199 1.794 4.020 1 T 1.318e+06 0.00e+00 a 0 HG.9 HA.9
200 1.898 8.177 1 T 1.289e+06 0.00e+00 a 0 HB3.9 H.9
201 1.793 8.178 1 T 1.120e+06 0.00e+00 a 0 HG.9 H.9
202 7.461 2.330 1 T 2.747e+05 0.00e+00 a 0 H.13 HB.12
203 4.232 7.461 1 T 2.048e+05 0.00e+00 a 0 HA.13 H.13
204 2.330 7.461 1 T 2.110e+05 0.00e+00 a 0 HB.12 H.13
205 7.461 1.034 1 T 5.987e+05 0.00e+00 a 0 H.13 QG2.12
206 7.461 0.986 1 T 3.254e+05 0.00e+00 a 0 H.13 QG1.12
207 1.034 7.461 1 T 7.250e+05 0.00e+00 a 0 QG2.12 H.13
208 1.034 4.232 1 T 2.964e+05 0.00e+00 a 0 QG2.12 HA.13
209 4.044 1.691 1 T 6.886e+05 0.00e+00 a 0 HA.10 HB3.13
210 1.690 1.606 1 T 3.736e+06 0.00e+00 a 0 HB3.13 HB2.13
211 1.606 1.691 1 T 3.735e+06 0.00e+00 a 0 HB2.13 HB3.13
212 4.044 7.684 1 T 6.293e+05 0.00e+00 a 0 HA.10 H.11
213 4.044 7.612 1 T 3.274e+05 0.00e+00 a 0 HA.10 H.12
214 4.233 2.072 1 T 3.098e+05 0.00e+00 a 0 HA.11 HB3.11
215 4.233 1.731 1 T 2.052e+05 0.00e+00 a 0 HA.11 HD3.11
216 1.567 2.072 1 T 3.642e+05 0.00e+00 a 0 HG3.11 HB3.11
217 2.072 1.567 1 T 2.647e+05 0.00e+00 a 0 HB2.11 HG3.11
218 4.165 7.634 1 T 2.766e+05 0.00e+00 a 0 HA.3 H.7
220 7.681 7.976 1 T 9.195e+05 0.00e+00 a 0 H.8 H.10
221 4.233 7.684 1 T 1.900e+05 0.00e+00 a 0 HA.11 H.11
222 7.461 1.783 1 T 8.457e+05 0.00e+00 a 0 H.13 HG.13
223 1.783 7.461 1 T 4.572e+05 0.00e+00 a 0 HG.13 H.13
224 1.783 4.232 1 T 4.583e+05 0.00e+00 a 0 HG.13 HA.13
225 1.783 1.606 1 T 2.314e+06 0.00e+00 a 0 HG.13 HB2.13
226 1.783 1.691 1 T 4.795e+06 0.00e+00 a 0 HG.13 HB3.13
227 1.691 1.783 1 T 4.848e+06 0.00e+00 a 0 HB3.13 HG.13
228 0.897 1.783 1 T 4.135e+06 0.00e+00 a 0 QD1.13 HG.13
229 1.783 0.897 1 T 2.212e+06 0.00e+00 a 0 HG.13 QD1.13
231 1.533 7.977 1 T 4.893e+05 0.00e+00 a 0 HG2.10 H.10
232 1.533 4.044 1 T 2.502e+06 0.00e+00 a 0 HG3.10 HA.10
233 4.044 1.533 1 T 9.945e+05 0.00e+00 a 0 HA.10 HG2.10
234 4.044 1.896 1 T 1.420e+06 0.00e+00 a 0 HA.10 HB2.10
235 1.533 1.896 1 T 1.371e+06 0.00e+00 a 0 HG3.10 HB2.10
236 1.533 1.701 1 T 4.334e+06 0.00e+00 a 0 HG2.10 HD2.10
237 1.896 1.533 1 T 1.220e+06 0.00e+00 a 0 HB2.10 HG3.10
238 1.700 1.534 1 T 4.598e+06 0.00e+00 a 0 HD2.10 HG3.10
239 1.918 3.624 1 T 3.554e+05 0.00e+00 a 0 HB2.8 HA.5
242 3.955 8.278 1 T 2.414e+05 0.00e+00 a 0 HA.4 H.4
243 4.164 7.936 1 T 1.859e+05 0.00e+00 a 0 HA.3 H.3
244 4.164 8.278 1 T 1.855e+05 0.00e+00 a 0 HA.3 H.4
245 8.278 7.627 1 T 2.502e+05 0.00e+00 a 0 H.4 H.5
246 7.627 8.278 1 T 1.867e+05 0.00e+00 a 0 H.5 H.4
247 7.627 2.205 1 T 9.185e+05 0.00e+00 a 0 H.5 HB.5
248 8.178 0.949 1 T 1.391e+06 0.00e+00 a 0 H.6 QG2.5
249 8.177 1.057 1 T 4.869e+05 0.00e+00 a 0 H.6 QG1.5
250 1.057 8.178 1 T 4.893e+05 0.00e+00 a 0 QG1.5 H.6
251 0.948 8.178 1 T 1.128e+06 0.00e+00 a 0 QG2.5 H.6
253 4.020 0.856 1 T 1.059e+06 0.00e+00 a 0 HA.9 QD2.9
254 1.898 0.856 1 T 1.708e+06 0.00e+00 a 0 HB2.9 QD2.9
255 0.856 1.793 1 T 6.048e+05 0.00e+00 a 0 QD2.9 HG.9
256 0.856 1.898 1 T 2.708e+06 0.00e+00 a 0 QD1.9 HB3.9
257 1.898 1.793 1 T 1.880e+06 0.00e+00 a 0 HB3.9 HG.9
258 1.794 1.898 1 T 2.025e+06 0.00e+00 a 0 HG.9 HB3.9
259 4.056 7.634 1 T 4.179e+05 0.00e+00 a 0 HA.7 H.7
260 0.894 8.178 1 T 5.223e+05 0.00e+00 a 0 QD2.6 H.6
263 1.645 4.038 1 T 1.043e+06 0.00e+00 a 0 HB3.6 HA.6
264 1.645 8.178 1 T 6.685e+05 0.00e+00 a 0 HB2.6 H.6
265 4.038 0.895 1 T 9.859e+05 0.00e+00 a 0 HA.6 QD1.6
266 4.038 1.645 1 T 6.204e+05 0.00e+00 a 0 HA.6 HB2.6
267 8.178 1.645 1 T 7.819e+05 0.00e+00 a 0 H.6 HB3.6
268 7.635 1.645 1 T 4.408e+05 0.00e+00 a 0 H.7 HB2.6
269 4.038 7.634 1 T 5.422e+05 0.00e+00 a 0 HA.6 H.7
271 1.645 7.634 1 T 4.693e+05 0.00e+00 a 0 HB3.6 H.7
272 7.627 1.856 1 T 5.081e+05 0.00e+00 a 0 H.5 HB2.4
273 7.627 1.926 1 T 4.430e+05 0.00e+00 a 0 H.5 HB3.4
274 1.926 7.627 1 T 3.713e+05 0.00e+00 a 0 HB3.4 H.5
275 1.856 7.627 1 T 4.559e+05 0.00e+00 a 0 HB2.4 H.5
276 1.026 4.027 1 T 1.749e+06 0.00e+00 a 0 QD1.1 HA.1
277 4.027 1.590 1 T 8.583e+05 0.00e+00 a 0 HA.1 HB3.1
278 1.589 4.028 1 T 1.104e+06 0.00e+00 a 0 HB2.1 HA.1
279 7.682 1.524 1 T 1.648e+06 0.00e+00 a 0 H.8 QB.7
280 1.524 7.682 1 T 2.088e+06 0.00e+00 a 0 QB.7 H.8
281 8.178 4.131 1 T 3.895e+05 0.00e+00 a 0 H.9 HA.8
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 H . 'not observed' 15.00 ppm . . . 4.704 . . 31088 1
2 . . H 1 H . 'not observed' 15.00 ppm . . . 4.704 . . 31088 1
stop_
save_