data_31112
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31112
_Entry.Title
;
Structure of the Carboxy terminus of Oleate Hydratase
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-10-17
_Entry.Accession_date 2023-10-17
_Entry.Last_release_date 2023-10-25
_Entry.Original_release_date 2023-10-25
_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. Grace C. R. . . 31112
2 C. Radka C. . . . 31112
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'Oleate Hydratase' . 31112
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31112
spectral_peak_list 1 31112
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 159 31112
'15N chemical shifts' 45 31112
'1H chemical shifts' 339 31112
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2024-08-12 2023-10-17 update BMRB 'update entry citation' 31112
1 . . 2024-01-26 2023-10-17 original author 'original release' 31112
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8UM1 'BMRB Entry Tracking System' 31112
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31112
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 38211817
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
The carboxy terminus causes interfacial assembly of oleate hydratase on a membrane bilayer
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Chem.'
_Citation.Journal_name_full 'The Journal of biological chemistry'
_Citation.Journal_volume 300
_Citation.Journal_issue 2
_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 105627
_Citation.Page_last 105627
_Citation.Year 2024
_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 Christopher Radka C. D. . . 31112 1
2 Christy Grace C. R. . . 31112 1
3 Hale Hasdemir H. S. . . 31112 1
4 Yupeng Li Y. . . . 31112 1
5 Carlos Rodriguez C. C. . . 31112 1
6 Patrick Rodrigues P. . . . 31112 1
7 Michael Oldham M. L. . . 31112 1
8 'M Zuhaib' Qayyum M. Z. . . 31112 1
9 Aaron Pitre A. . . . 31112 1
10 William MacCain W. J. . . 31112 1
11 Ravi Kalathur R. C. . . 31112 1
12 Emad Tajkhorshid E. . . . 31112 1
13 Charles Rock C. O. . . 31112 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31112
_Assembly.ID 1
_Assembly.Name 'Myosin-cross-reactive antigen'
_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 . . . . . . 31112 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31112
_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
;
NDHQDLREITKDSKMQKLAL
AGFLKKIKGTYIESLLKEHK
LL
;
_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 42
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment 'resdidues 500-591'
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4906.807
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 550 ASN . 31112 1
2 551 ASP . 31112 1
3 552 HIS . 31112 1
4 553 GLN . 31112 1
5 554 ASP . 31112 1
6 555 LEU . 31112 1
7 556 ARG . 31112 1
8 557 GLU . 31112 1
9 558 ILE . 31112 1
10 559 THR . 31112 1
11 560 LYS . 31112 1
12 561 ASP . 31112 1
13 562 SER . 31112 1
14 563 LYS . 31112 1
15 564 MET . 31112 1
16 565 GLN . 31112 1
17 566 LYS . 31112 1
18 567 LEU . 31112 1
19 568 ALA . 31112 1
20 569 LEU . 31112 1
21 570 ALA . 31112 1
22 571 GLY . 31112 1
23 572 PHE . 31112 1
24 573 LEU . 31112 1
25 574 LYS . 31112 1
26 575 LYS . 31112 1
27 576 ILE . 31112 1
28 577 LYS . 31112 1
29 578 GLY . 31112 1
30 579 THR . 31112 1
31 580 TYR . 31112 1
32 581 ILE . 31112 1
33 582 GLU . 31112 1
34 583 SER . 31112 1
35 584 LEU . 31112 1
36 585 LEU . 31112 1
37 586 LYS . 31112 1
38 587 GLU . 31112 1
39 588 HIS . 31112 1
40 589 LYS . 31112 1
41 590 LEU . 31112 1
42 591 LEU . 31112 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
. ASN 1 1 31112 1
. ASP 2 2 31112 1
. HIS 3 3 31112 1
. GLN 4 4 31112 1
. ASP 5 5 31112 1
. LEU 6 6 31112 1
. ARG 7 7 31112 1
. GLU 8 8 31112 1
. ILE 9 9 31112 1
. THR 10 10 31112 1
. LYS 11 11 31112 1
. ASP 12 12 31112 1
. SER 13 13 31112 1
. LYS 14 14 31112 1
. MET 15 15 31112 1
. GLN 16 16 31112 1
. LYS 17 17 31112 1
. LEU 18 18 31112 1
. ALA 19 19 31112 1
. LEU 20 20 31112 1
. ALA 21 21 31112 1
. GLY 22 22 31112 1
. PHE 23 23 31112 1
. LEU 24 24 31112 1
. LYS 25 25 31112 1
. LYS 26 26 31112 1
. ILE 27 27 31112 1
. LYS 28 28 31112 1
. GLY 29 29 31112 1
. THR 30 30 31112 1
. TYR 31 31 31112 1
. ILE 32 32 31112 1
. GLU 33 33 31112 1
. SER 34 34 31112 1
. LEU 35 35 31112 1
. LEU 36 36 31112 1
. LYS 37 37 31112 1
. GLU 38 38 31112 1
. HIS 39 39 31112 1
. LYS 40 40 31112 1
. LEU 41 41 31112 1
. LEU 42 42 31112 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 31112
_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 . 1545806 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 31112 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 31112
_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' . . . . . . . . . . . . . . . . 31112 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31112
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1 mM C-terminus of Oleate Hydratase, 20 mM TRIS, 150 mM sodium chloride, 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 'C-terminus of Oleate Hydratase' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 31112 1
2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 31112 1
3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 31112 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 31112
_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' 150 . mM 31112 1
pH 6.0 . pH 31112 1
pressure 1 . atm 31112 1
temperature 303 . K 31112 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31112
_Software.ID 1
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Woonghee Lee' . . 31112 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 31112 1
'peak picking' . 31112 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31112
_Software.ID 2
_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' . . 31112 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31112 2
'structure calculation' . 31112 2
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 31112
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
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 31112
_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 NEO' . 600 . . . 31112 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 31112
_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 COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 1
4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 1
5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31112 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 31112
_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 protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 31112 1
H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 31112 1
N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 31112 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 31112
_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 COSY' . . . 31112 1
2 '2D 1H-1H NOESY' . . . 31112 1
3 '2D 1H-1H TOCSY' . . . 31112 1
4 '2D 1H-13C HSQC' . . . 31112 1
5 '2D 1H-15N HSQC' . . . 31112 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 ASN H H 1 8.348 0.00 . . . . . . A 550 ASN H1 . 31112 1
2 . 1 . 1 1 1 ASN HA H 1 4.659 0.00 . . . . . . A 550 ASN HA . 31112 1
3 . 1 . 1 1 1 ASN HB2 H 1 2.809 0.01 . . . . . . A 550 ASN HB2 . 31112 1
4 . 1 . 1 1 1 ASN HB3 H 1 2.734 0.00 . . . . . . A 550 ASN HB3 . 31112 1
5 . 1 . 1 1 1 ASN HD21 H 1 7.579 0.00 . . . . . . A 550 ASN HD21 . 31112 1
6 . 1 . 1 1 1 ASN HD22 H 1 6.908 0.00 . . . . . . A 550 ASN HD22 . 31112 1
7 . 1 . 1 1 1 ASN CA C 13 53.325 0.00 . . . . . . A 550 ASN CA . 31112 1
8 . 1 . 1 1 1 ASN CB C 13 38.969 0.01 . . . . . . A 550 ASN CB . 31112 1
9 . 1 . 1 1 1 ASN N N 15 124.328 0.00 . . . . . . A 550 ASN N . 31112 1
10 . 1 . 1 1 1 ASN ND2 N 15 112.688 0.00 . . . . . . A 550 ASN ND2 . 31112 1
11 . 1 . 1 2 2 ASP H H 1 8.442 0.00 . . . . . . A 551 ASP H . 31112 1
12 . 1 . 1 2 2 ASP HA H 1 4.668 0.00 . . . . . . A 551 ASP HA . 31112 1
13 . 1 . 1 2 2 ASP HB2 H 1 2.846 0.00 . . . . . . A 551 ASP HB2 . 31112 1
14 . 1 . 1 2 2 ASP HB3 H 1 2.846 0.00 . . . . . . A 551 ASP HB3 . 31112 1
15 . 1 . 1 2 2 ASP CA C 13 53.261 0.00 . . . . . . A 551 ASP CA . 31112 1
16 . 1 . 1 2 2 ASP CB C 13 38.377 0.00 . . . . . . A 551 ASP CB . 31112 1
17 . 1 . 1 2 2 ASP N N 15 118.992 0.00 . . . . . . A 551 ASP N . 31112 1
18 . 1 . 1 3 3 HIS H H 1 8.484 0.00 . . . . . . A 552 HIS H . 31112 1
19 . 1 . 1 3 3 HIS HA H 1 4.659 0.00 . . . . . . A 552 HIS HA . 31112 1
20 . 1 . 1 3 3 HIS HB2 H 1 3.314 0.01 . . . . . . A 552 HIS HB2 . 31112 1
21 . 1 . 1 3 3 HIS HB3 H 1 3.225 0.00 . . . . . . A 552 HIS HB3 . 31112 1
22 . 1 . 1 3 3 HIS HD2 H 1 7.295 0.00 . . . . . . A 552 HIS HD2 . 31112 1
23 . 1 . 1 3 3 HIS HE1 H 1 8.627 0.00 . . . . . . A 552 HIS HE1 . 31112 1
24 . 1 . 1 3 3 HIS CA C 13 55.706 0.00 . . . . . . A 552 HIS CA . 31112 1
25 . 1 . 1 3 3 HIS CB C 13 28.497 0.00 . . . . . . A 552 HIS CB . 31112 1
26 . 1 . 1 3 3 HIS CD2 C 13 120.101 0.00 . . . . . . A 552 HIS CD2 . 31112 1
27 . 1 . 1 3 3 HIS CE1 C 13 136.457 0.00 . . . . . . A 552 HIS CE1 . 31112 1
28 . 1 . 1 3 3 HIS N N 15 118.363 0.00 . . . . . . A 552 HIS N . 31112 1
29 . 1 . 1 4 4 GLN H H 1 8.326 0.00 . . . . . . A 553 GLN H . 31112 1
30 . 1 . 1 4 4 GLN HA H 1 4.299 0.00 . . . . . . A 553 GLN HA . 31112 1
31 . 1 . 1 4 4 GLN HB2 H 1 2.071 0.01 . . . . . . A 553 GLN HB2 . 31112 1
32 . 1 . 1 4 4 GLN HB3 H 1 1.992 0.00 . . . . . . A 553 GLN HB3 . 31112 1
33 . 1 . 1 4 4 GLN HG2 H 1 2.343 0.00 . . . . . . A 553 GLN HG2 . 31112 1
34 . 1 . 1 4 4 GLN HG3 H 1 2.343 0.00 . . . . . . A 553 GLN HG3 . 31112 1
35 . 1 . 1 4 4 GLN HE21 H 1 7.488 0.00 . . . . . . A 553 GLN HE21 . 31112 1
36 . 1 . 1 4 4 GLN HE22 H 1 6.843 0.00 . . . . . . A 553 GLN HE22 . 31112 1
37 . 1 . 1 4 4 GLN CA C 13 56.382 0.00 . . . . . . A 553 GLN CA . 31112 1
38 . 1 . 1 4 4 GLN CB C 13 29.491 0.01 . . . . . . A 553 GLN CB . 31112 1
39 . 1 . 1 4 4 GLN CG C 13 33.918 0.00 . . . . . . A 553 GLN CG . 31112 1
40 . 1 . 1 4 4 GLN N N 15 120.621 0.00 . . . . . . A 553 GLN N . 31112 1
41 . 1 . 1 4 4 GLN NE2 N 15 112.136 0.00 . . . . . . A 553 GLN NE2 . 31112 1
42 . 1 . 1 5 5 ASP H H 1 8.470 0.00 . . . . . . A 554 ASP H . 31112 1
43 . 1 . 1 5 5 ASP HA H 1 4.695 0.00 . . . . . . A 554 ASP HA . 31112 1
44 . 1 . 1 5 5 ASP HB2 H 1 2.948 0.01 . . . . . . A 554 ASP HB2 . 31112 1
45 . 1 . 1 5 5 ASP HB3 H 1 2.825 0.00 . . . . . . A 554 ASP HB3 . 31112 1
46 . 1 . 1 5 5 ASP CA C 13 53.231 0.00 . . . . . . A 554 ASP CA . 31112 1
47 . 1 . 1 5 5 ASP CB C 13 38.670 0.01 . . . . . . A 554 ASP CB . 31112 1
48 . 1 . 1 5 5 ASP N N 15 120.177 0.00 . . . . . . A 554 ASP N . 31112 1
49 . 1 . 1 6 6 LEU H H 1 8.213 0.00 . . . . . . A 555 LEU H . 31112 1
50 . 1 . 1 6 6 LEU HA H 1 4.293 0.00 . . . . . . A 555 LEU HA . 31112 1
51 . 1 . 1 6 6 LEU HB2 H 1 1.678 0.00 . . . . . . A 555 LEU HB2 . 31112 1
52 . 1 . 1 6 6 LEU HB3 H 1 1.619 0.00 . . . . . . A 555 LEU HB3 . 31112 1
53 . 1 . 1 6 6 LEU HG H 1 1.599 0.00 . . . . . . A 555 LEU HG . 31112 1
54 . 1 . 1 6 6 LEU HD11 H 1 0.913 0.00 . . . . . . A 555 LEU HD11 . 31112 1
55 . 1 . 1 6 6 LEU HD12 H 1 0.913 0.00 . . . . . . A 555 LEU HD12 . 31112 1
56 . 1 . 1 6 6 LEU HD13 H 1 0.913 0.00 . . . . . . A 555 LEU HD13 . 31112 1
57 . 1 . 1 6 6 LEU HD21 H 1 0.852 0.01 . . . . . . A 555 LEU HD21 . 31112 1
58 . 1 . 1 6 6 LEU HD22 H 1 0.852 0.01 . . . . . . A 555 LEU HD22 . 31112 1
59 . 1 . 1 6 6 LEU HD23 H 1 0.852 0.01 . . . . . . A 555 LEU HD23 . 31112 1
60 . 1 . 1 6 6 LEU CA C 13 55.911 0.00 . . . . . . A 555 LEU CA . 31112 1
61 . 1 . 1 6 6 LEU CB C 13 42.151 0.00 . . . . . . A 555 LEU CB . 31112 1
62 . 1 . 1 6 6 LEU CG C 13 27.094 0.00 . . . . . . A 555 LEU CG . 31112 1
63 . 1 . 1 6 6 LEU CD1 C 13 24.865 0.00 . . . . . . A 555 LEU CD1 . 31112 1
64 . 1 . 1 6 6 LEU CD2 C 13 23.463 0.00 . . . . . . A 555 LEU CD2 . 31112 1
65 . 1 . 1 6 6 LEU N N 15 122.934 0.00 . . . . . . A 555 LEU N . 31112 1
66 . 1 . 1 7 7 ARG H H 1 8.217 0.00 . . . . . . A 556 ARG H . 31112 1
67 . 1 . 1 7 7 ARG HA H 1 4.267 0.00 . . . . . . A 556 ARG HA . 31112 1
68 . 1 . 1 7 7 ARG HB2 H 1 1.850 0.00 . . . . . . A 556 ARG HB2 . 31112 1
69 . 1 . 1 7 7 ARG HB3 H 1 1.817 0.00 . . . . . . A 556 ARG HB3 . 31112 1
70 . 1 . 1 7 7 ARG HG2 H 1 1.675 0.00 . . . . . . A 556 ARG HG2 . 31112 1
71 . 1 . 1 7 7 ARG HG3 H 1 1.617 0.00 . . . . . . A 556 ARG HG3 . 31112 1
72 . 1 . 1 7 7 ARG HD2 H 1 3.218 0.01 . . . . . . A 556 ARG HD2 . 31112 1
73 . 1 . 1 7 7 ARG HD3 H 1 3.218 0.01 . . . . . . A 556 ARG HD3 . 31112 1
74 . 1 . 1 7 7 ARG HE H 1 7.237 0.00 . . . . . . A 556 ARG HE . 31112 1
75 . 1 . 1 7 7 ARG CA C 13 56.882 0.00 . . . . . . A 556 ARG CA . 31112 1
76 . 1 . 1 7 7 ARG CB C 13 30.511 0.00 . . . . . . A 556 ARG CB . 31112 1
77 . 1 . 1 7 7 ARG CG C 13 27.139 0.00 . . . . . . A 556 ARG CG . 31112 1
78 . 1 . 1 7 7 ARG CD C 13 43.431 0.00 . . . . . . A 556 ARG CD . 31112 1
79 . 1 . 1 7 7 ARG N N 15 120.726 0.00 . . . . . . A 556 ARG N . 31112 1
80 . 1 . 1 8 8 GLU H H 1 8.137 0.00 . . . . . . A 557 GLU H . 31112 1
81 . 1 . 1 8 8 GLU HA H 1 4.357 0.00 . . . . . . A 557 GLU HA . 31112 1
82 . 1 . 1 8 8 GLU HB2 H 1 2.099 0.00 . . . . . . A 557 GLU HB2 . 31112 1
83 . 1 . 1 8 8 GLU HB3 H 1 2.008 0.00 . . . . . . A 557 GLU HB3 . 31112 1
84 . 1 . 1 8 8 GLU HG2 H 1 2.449 0.00 . . . . . . A 557 GLU HG2 . 31112 1
85 . 1 . 1 8 8 GLU HG3 H 1 2.449 0.00 . . . . . . A 557 GLU HG3 . 31112 1
86 . 1 . 1 8 8 GLU CA C 13 56.160 0.00 . . . . . . A 557 GLU CA . 31112 1
87 . 1 . 1 8 8 GLU CB C 13 28.819 0.00 . . . . . . A 557 GLU CB . 31112 1
88 . 1 . 1 8 8 GLU CG C 13 33.342 0.00 . . . . . . A 557 GLU CG . 31112 1
89 . 1 . 1 8 8 GLU N N 15 120.433 0.00 . . . . . . A 557 GLU N . 31112 1
90 . 1 . 1 9 9 ILE H H 1 8.114 0.00 . . . . . . A 558 ILE H . 31112 1
91 . 1 . 1 9 9 ILE HA H 1 4.182 0.00 . . . . . . A 558 ILE HA . 31112 1
92 . 1 . 1 9 9 ILE HB H 1 1.909 0.00 . . . . . . A 558 ILE HB . 31112 1
93 . 1 . 1 9 9 ILE HG12 H 1 1.500 0.00 . . . . . . A 558 ILE HG12 . 31112 1
94 . 1 . 1 9 9 ILE HG13 H 1 1.208 0.00 . . . . . . A 558 ILE HG13 . 31112 1
95 . 1 . 1 9 9 ILE HG21 H 1 0.913 0.00 . . . . . . A 558 ILE HG21 . 31112 1
96 . 1 . 1 9 9 ILE HG22 H 1 0.913 0.00 . . . . . . A 558 ILE HG22 . 31112 1
97 . 1 . 1 9 9 ILE HG23 H 1 0.913 0.00 . . . . . . A 558 ILE HG23 . 31112 1
98 . 1 . 1 9 9 ILE HD11 H 1 0.858 0.01 . . . . . . A 558 ILE HD11 . 31112 1
99 . 1 . 1 9 9 ILE HD12 H 1 0.858 0.01 . . . . . . A 558 ILE HD12 . 31112 1
100 . 1 . 1 9 9 ILE HD13 H 1 0.858 0.01 . . . . . . A 558 ILE HD13 . 31112 1
101 . 1 . 1 9 9 ILE CA C 13 61.798 0.00 . . . . . . A 558 ILE CA . 31112 1
102 . 1 . 1 9 9 ILE CB C 13 38.638 0.00 . . . . . . A 558 ILE CB . 31112 1
103 . 1 . 1 9 9 ILE CG1 C 13 27.562 0.01 . . . . . . A 558 ILE CG1 . 31112 1
104 . 1 . 1 9 9 ILE CG2 C 13 17.618 0.00 . . . . . . A 558 ILE CG2 . 31112 1
105 . 1 . 1 9 9 ILE CD1 C 13 13.021 0.00 . . . . . . A 558 ILE CD1 . 31112 1
106 . 1 . 1 9 9 ILE N N 15 121.616 0.00 . . . . . . A 558 ILE N . 31112 1
107 . 1 . 1 10 10 THR H H 1 8.146 0.00 . . . . . . A 559 THR H . 31112 1
108 . 1 . 1 10 10 THR HA H 1 4.313 0.00 . . . . . . A 559 THR HA . 31112 1
109 . 1 . 1 10 10 THR HB H 1 4.245 0.01 . . . . . . A 559 THR HB . 31112 1
110 . 1 . 1 10 10 THR HG21 H 1 1.218 0.00 . . . . . . A 559 THR HG21 . 31112 1
111 . 1 . 1 10 10 THR HG22 H 1 1.218 0.00 . . . . . . A 559 THR HG22 . 31112 1
112 . 1 . 1 10 10 THR HG23 H 1 1.218 0.00 . . . . . . A 559 THR HG23 . 31112 1
113 . 1 . 1 10 10 THR CA C 13 62.466 0.00 . . . . . . A 559 THR CA . 31112 1
114 . 1 . 1 10 10 THR CB C 13 69.854 0.00 . . . . . . A 559 THR CB . 31112 1
115 . 1 . 1 10 10 THR CG2 C 13 21.732 0.00 . . . . . . A 559 THR CG2 . 31112 1
116 . 1 . 1 10 10 THR N N 15 117.661 0.00 . . . . . . A 559 THR N . 31112 1
117 . 1 . 1 11 11 LYS H H 1 8.244 0.00 . . . . . . A 560 LYS H . 31112 1
118 . 1 . 1 11 11 LYS HA H 1 4.283 0.00 . . . . . . A 560 LYS HA . 31112 1
119 . 1 . 1 11 11 LYS HB2 H 1 1.854 0.00 . . . . . . A 560 LYS HB2 . 31112 1
120 . 1 . 1 11 11 LYS HB3 H 1 1.807 0.00 . . . . . . A 560 LYS HB3 . 31112 1
121 . 1 . 1 11 11 LYS HG2 H 1 1.468 0.00 . . . . . . A 560 LYS HG2 . 31112 1
122 . 1 . 1 11 11 LYS HG3 H 1 1.414 0.00 . . . . . . A 560 LYS HG3 . 31112 1
123 . 1 . 1 11 11 LYS HD2 H 1 1.684 0.01 . . . . . . A 560 LYS HD2 . 31112 1
124 . 1 . 1 11 11 LYS HD3 H 1 1.684 0.01 . . . . . . A 560 LYS HD3 . 31112 1
125 . 1 . 1 11 11 LYS HE2 H 1 2.982 0.00 . . . . . . A 560 LYS HE2 . 31112 1
126 . 1 . 1 11 11 LYS HE3 H 1 2.982 0.00 . . . . . . A 560 LYS HE3 . 31112 1
127 . 1 . 1 11 11 LYS CA C 13 57.076 0.00 . . . . . . A 560 LYS CA . 31112 1
128 . 1 . 1 11 11 LYS CB C 13 32.767 0.00 . . . . . . A 560 LYS CB . 31112 1
129 . 1 . 1 11 11 LYS CG C 13 24.868 0.00 . . . . . . A 560 LYS CG . 31112 1
130 . 1 . 1 11 11 LYS CD C 13 29.226 0.00 . . . . . . A 560 LYS CD . 31112 1
131 . 1 . 1 11 11 LYS CE C 13 42.304 0.00 . . . . . . A 560 LYS CE . 31112 1
132 . 1 . 1 11 11 LYS N N 15 123.352 0.00 . . . . . . A 560 LYS N . 31112 1
133 . 1 . 1 12 12 ASP H H 1 8.368 0.00 . . . . . . A 561 ASP H . 31112 1
134 . 1 . 1 12 12 ASP HA H 1 4.707 0.00 . . . . . . A 561 ASP HA . 31112 1
135 . 1 . 1 12 12 ASP HB2 H 1 2.924 0.01 . . . . . . A 561 ASP HB2 . 31112 1
136 . 1 . 1 12 12 ASP HB3 H 1 2.863 0.00 . . . . . . A 561 ASP HB3 . 31112 1
137 . 1 . 1 12 12 ASP CA C 13 53.360 0.00 . . . . . . A 561 ASP CA . 31112 1
138 . 1 . 1 12 12 ASP CB C 13 38.704 0.00 . . . . . . A 561 ASP CB . 31112 1
139 . 1 . 1 12 12 ASP N N 15 119.670 0.00 . . . . . . A 561 ASP N . 31112 1
140 . 1 . 1 13 13 SER H H 1 8.299 0.00 . . . . . . A 562 SER H . 31112 1
141 . 1 . 1 13 13 SER HA H 1 4.379 0.00 . . . . . . A 562 SER HA . 31112 1
142 . 1 . 1 13 13 SER HB2 H 1 3.998 0.00 . . . . . . A 562 SER HB2 . 31112 1
143 . 1 . 1 13 13 SER HB3 H 1 3.918 0.00 . . . . . . A 562 SER HB3 . 31112 1
144 . 1 . 1 13 13 SER CA C 13 59.426 0.00 . . . . . . A 562 SER CA . 31112 1
145 . 1 . 1 13 13 SER CB C 13 63.748 0.01 . . . . . . A 562 SER CB . 31112 1
146 . 1 . 1 13 13 SER N N 15 117.001 0.00 . . . . . . A 562 SER N . 31112 1
147 . 1 . 1 14 14 LYS H H 1 8.290 0.00 . . . . . . A 563 LYS H . 31112 1
148 . 1 . 1 14 14 LYS HA H 1 4.222 0.00 . . . . . . A 563 LYS HA . 31112 1
149 . 1 . 1 14 14 LYS HB2 H 1 1.874 0.00 . . . . . . A 563 LYS HB2 . 31112 1
150 . 1 . 1 14 14 LYS HB3 H 1 1.874 0.00 . . . . . . A 563 LYS HB3 . 31112 1
151 . 1 . 1 14 14 LYS HG2 H 1 1.428 0.00 . . . . . . A 563 LYS HG2 . 31112 1
152 . 1 . 1 14 14 LYS HG3 H 1 1.428 0.00 . . . . . . A 563 LYS HG3 . 31112 1
153 . 1 . 1 14 14 LYS HD2 H 1 1.704 0.00 . . . . . . A 563 LYS HD2 . 31112 1
154 . 1 . 1 14 14 LYS HD3 H 1 1.511 0.00 . . . . . . A 563 LYS HD3 . 31112 1
155 . 1 . 1 14 14 LYS HE2 H 1 3.003 0.00 . . . . . . A 563 LYS HE2 . 31112 1
156 . 1 . 1 14 14 LYS HE3 H 1 3.003 0.00 . . . . . . A 563 LYS HE3 . 31112 1
157 . 1 . 1 14 14 LYS CA C 13 57.291 0.00 . . . . . . A 563 LYS CA . 31112 1
158 . 1 . 1 14 14 LYS CB C 13 32.640 0.00 . . . . . . A 563 LYS CB . 31112 1
159 . 1 . 1 14 14 LYS CG C 13 24.980 0.00 . . . . . . A 563 LYS CG . 31112 1
160 . 1 . 1 14 14 LYS CD C 13 29.241 0.00 . . . . . . A 563 LYS CD . 31112 1
161 . 1 . 1 14 14 LYS CE C 13 42.242 0.00 . . . . . . A 563 LYS CE . 31112 1
162 . 1 . 1 14 14 LYS N N 15 122.628 0.00 . . . . . . A 563 LYS N . 31112 1
163 . 1 . 1 15 15 MET H H 1 8.137 0.00 . . . . . . A 564 MET H . 31112 1
164 . 1 . 1 15 15 MET HA H 1 4.374 0.00 . . . . . . A 564 MET HA . 31112 1
165 . 1 . 1 15 15 MET HB2 H 1 2.084 0.00 . . . . . . A 564 MET HB2 . 31112 1
166 . 1 . 1 15 15 MET HB3 H 1 2.084 0.00 . . . . . . A 564 MET HB3 . 31112 1
167 . 1 . 1 15 15 MET HG2 H 1 2.657 0.01 . . . . . . A 564 MET HG2 . 31112 1
168 . 1 . 1 15 15 MET HG3 H 1 2.567 0.00 . . . . . . A 564 MET HG3 . 31112 1
169 . 1 . 1 15 15 MET HE1 H 1 2.087 0.00 . . . . . . A 564 MET HE1 . 31112 1
170 . 1 . 1 15 15 MET HE2 H 1 2.087 0.00 . . . . . . A 564 MET HE2 . 31112 1
171 . 1 . 1 15 15 MET HE3 H 1 2.087 0.00 . . . . . . A 564 MET HE3 . 31112 1
172 . 1 . 1 15 15 MET CA C 13 56.665 0.00 . . . . . . A 564 MET CA . 31112 1
173 . 1 . 1 15 15 MET CB C 13 32.565 0.00 . . . . . . A 564 MET CB . 31112 1
174 . 1 . 1 15 15 MET CG C 13 32.234 0.00 . . . . . . A 564 MET CG . 31112 1
175 . 1 . 1 15 15 MET CE C 13 17.127 0.00 . . . . . . A 564 MET CE . 31112 1
176 . 1 . 1 15 15 MET N N 15 119.112 0.00 . . . . . . A 564 MET N . 31112 1
177 . 1 . 1 16 16 GLN H H 1 8.186 0.00 . . . . . . A 565 GLN H . 31112 1
178 . 1 . 1 16 16 GLN HA H 1 4.218 0.00 . . . . . . A 565 GLN HA . 31112 1
179 . 1 . 1 16 16 GLN HB2 H 1 2.094 0.00 . . . . . . A 565 GLN HB2 . 31112 1
180 . 1 . 1 16 16 GLN HB3 H 1 2.094 0.00 . . . . . . A 565 GLN HB3 . 31112 1
181 . 1 . 1 16 16 GLN HG2 H 1 2.416 0.00 . . . . . . A 565 GLN HG2 . 31112 1
182 . 1 . 1 16 16 GLN HG3 H 1 2.367 0.00 . . . . . . A 565 GLN HG3 . 31112 1
183 . 1 . 1 16 16 GLN HE21 H 1 7.453 0.00 . . . . . . A 565 GLN HE21 . 31112 1
184 . 1 . 1 16 16 GLN HE22 H 1 6.831 0.00 . . . . . . A 565 GLN HE22 . 31112 1
185 . 1 . 1 16 16 GLN CA C 13 57.870 0.00 . . . . . . A 565 GLN CA . 31112 1
186 . 1 . 1 16 16 GLN CB C 13 29.150 0.00 . . . . . . A 565 GLN CB . 31112 1
187 . 1 . 1 16 16 GLN CG C 13 34.037 0.00 . . . . . . A 565 GLN CG . 31112 1
188 . 1 . 1 16 16 GLN N N 15 121.073 0.00 . . . . . . A 565 GLN N . 31112 1
189 . 1 . 1 16 16 GLN NE2 N 15 111.868 0.01 . . . . . . A 565 GLN NE2 . 31112 1
190 . 1 . 1 17 17 LYS H H 1 8.196 0.00 . . . . . . A 566 LYS H . 31112 1
191 . 1 . 1 17 17 LYS HA H 1 4.173 0.00 . . . . . . A 566 LYS HA . 31112 1
192 . 1 . 1 17 17 LYS HB2 H 1 1.858 0.00 . . . . . . A 566 LYS HB2 . 31112 1
193 . 1 . 1 17 17 LYS HB3 H 1 1.858 0.00 . . . . . . A 566 LYS HB3 . 31112 1
194 . 1 . 1 17 17 LYS HG2 H 1 1.519 0.00 . . . . . . A 566 LYS HG2 . 31112 1
195 . 1 . 1 17 17 LYS HG3 H 1 1.421 0.00 . . . . . . A 566 LYS HG3 . 31112 1
196 . 1 . 1 17 17 LYS HD2 H 1 1.685 0.00 . . . . . . A 566 LYS HD2 . 31112 1
197 . 1 . 1 17 17 LYS HD3 H 1 1.685 0.00 . . . . . . A 566 LYS HD3 . 31112 1
198 . 1 . 1 17 17 LYS HE2 H 1 3.002 0.01 . . . . . . A 566 LYS HE2 . 31112 1
199 . 1 . 1 17 17 LYS HE3 H 1 3.002 0.01 . . . . . . A 566 LYS HE3 . 31112 1
200 . 1 . 1 17 17 LYS CA C 13 57.741 0.00 . . . . . . A 566 LYS CA . 31112 1
201 . 1 . 1 17 17 LYS CB C 13 32.641 0.00 . . . . . . A 566 LYS CB . 31112 1
202 . 1 . 1 17 17 LYS CG C 13 25.033 0.00 . . . . . . A 566 LYS CG . 31112 1
203 . 1 . 1 17 17 LYS CD C 13 29.202 0.00 . . . . . . A 566 LYS CD . 31112 1
204 . 1 . 1 17 17 LYS CE C 13 42.187 0.00 . . . . . . A 566 LYS CE . 31112 1
205 . 1 . 1 17 17 LYS N N 15 121.197 0.00 . . . . . . A 566 LYS N . 31112 1
206 . 1 . 1 18 18 LEU H H 1 8.071 0.00 . . . . . . A 567 LEU H . 31112 1
207 . 1 . 1 18 18 LEU HA H 1 4.255 0.00 . . . . . . A 567 LEU HA . 31112 1
208 . 1 . 1 18 18 LEU HB2 H 1 1.739 0.00 . . . . . . A 567 LEU HB2 . 31112 1
209 . 1 . 1 18 18 LEU HB3 H 1 1.592 0.00 . . . . . . A 567 LEU HB3 . 31112 1
210 . 1 . 1 18 18 LEU HG H 1 1.698 0.00 . . . . . . A 567 LEU HG . 31112 1
211 . 1 . 1 18 18 LEU HD11 H 1 0.922 0.00 . . . . . . A 567 LEU HD11 . 31112 1
212 . 1 . 1 18 18 LEU HD12 H 1 0.922 0.00 . . . . . . A 567 LEU HD12 . 31112 1
213 . 1 . 1 18 18 LEU HD13 H 1 0.922 0.00 . . . . . . A 567 LEU HD13 . 31112 1
214 . 1 . 1 18 18 LEU HD21 H 1 0.870 0.00 . . . . . . A 567 LEU HD21 . 31112 1
215 . 1 . 1 18 18 LEU HD22 H 1 0.870 0.00 . . . . . . A 567 LEU HD22 . 31112 1
216 . 1 . 1 18 18 LEU HD23 H 1 0.870 0.00 . . . . . . A 567 LEU HD23 . 31112 1
217 . 1 . 1 18 18 LEU CA C 13 56.327 0.00 . . . . . . A 567 LEU CA . 31112 1
218 . 1 . 1 18 18 LEU CB C 13 42.259 0.00 . . . . . . A 567 LEU CB . 31112 1
219 . 1 . 1 18 18 LEU CG C 13 27.040 0.00 . . . . . . A 567 LEU CG . 31112 1
220 . 1 . 1 18 18 LEU CD1 C 13 24.691 0.00 . . . . . . A 567 LEU CD1 . 31112 1
221 . 1 . 1 18 18 LEU CD2 C 13 24.017 0.00 . . . . . . A 567 LEU CD2 . 31112 1
222 . 1 . 1 18 18 LEU N N 15 121.797 0.00 . . . . . . A 567 LEU N . 31112 1
223 . 1 . 1 19 19 ALA H H 1 8.129 0.00 . . . . . . A 568 ALA H . 31112 1
224 . 1 . 1 19 19 ALA HA H 1 4.278 0.00 . . . . . . A 568 ALA HA . 31112 1
225 . 1 . 1 19 19 ALA HB1 H 1 1.455 0.00 . . . . . . A 568 ALA HB1 . 31112 1
226 . 1 . 1 19 19 ALA HB2 H 1 1.455 0.00 . . . . . . A 568 ALA HB2 . 31112 1
227 . 1 . 1 19 19 ALA HB3 H 1 1.455 0.00 . . . . . . A 568 ALA HB3 . 31112 1
228 . 1 . 1 19 19 ALA CA C 13 53.444 0.00 . . . . . . A 568 ALA CA . 31112 1
229 . 1 . 1 19 19 ALA CB C 13 18.771 0.00 . . . . . . A 568 ALA CB . 31112 1
230 . 1 . 1 19 19 ALA N N 15 124.079 0.00 . . . . . . A 568 ALA N . 31112 1
231 . 1 . 1 20 20 LEU H H 1 8.085 0.00 . . . . . . A 569 LEU H . 31112 1
232 . 1 . 1 20 20 LEU HA H 1 4.258 0.00 . . . . . . A 569 LEU HA . 31112 1
233 . 1 . 1 20 20 LEU HB2 H 1 1.695 0.00 . . . . . . A 569 LEU HB2 . 31112 1
234 . 1 . 1 20 20 LEU HB3 H 1 1.695 0.00 . . . . . . A 569 LEU HB3 . 31112 1
235 . 1 . 1 20 20 LEU HG H 1 1.670 0.00 . . . . . . A 569 LEU HG . 31112 1
236 . 1 . 1 20 20 LEU HD11 H 1 0.922 0.00 . . . . . . A 569 LEU HD11 . 31112 1
237 . 1 . 1 20 20 LEU HD12 H 1 0.922 0.00 . . . . . . A 569 LEU HD12 . 31112 1
238 . 1 . 1 20 20 LEU HD13 H 1 0.922 0.00 . . . . . . A 569 LEU HD13 . 31112 1
239 . 1 . 1 20 20 LEU HD21 H 1 0.867 0.00 . . . . . . A 569 LEU HD21 . 31112 1
240 . 1 . 1 20 20 LEU HD22 H 1 0.867 0.00 . . . . . . A 569 LEU HD22 . 31112 1
241 . 1 . 1 20 20 LEU HD23 H 1 0.867 0.00 . . . . . . A 569 LEU HD23 . 31112 1
242 . 1 . 1 20 20 LEU CA C 13 56.443 0.00 . . . . . . A 569 LEU CA . 31112 1
243 . 1 . 1 20 20 LEU CB C 13 42.199 0.00 . . . . . . A 569 LEU CB . 31112 1
244 . 1 . 1 20 20 LEU CG C 13 27.304 0.00 . . . . . . A 569 LEU CG . 31112 1
245 . 1 . 1 20 20 LEU CD1 C 13 25.086 0.00 . . . . . . A 569 LEU CD1 . 31112 1
246 . 1 . 1 20 20 LEU CD2 C 13 24.134 0.00 . . . . . . A 569 LEU CD2 . 31112 1
247 . 1 . 1 20 20 LEU N N 15 120.567 0.00 . . . . . . A 569 LEU N . 31112 1
248 . 1 . 1 21 21 ALA H H 1 8.080 0.00 . . . . . . A 570 ALA H . 31112 1
249 . 1 . 1 21 21 ALA HA H 1 4.191 0.00 . . . . . . A 570 ALA HA . 31112 1
250 . 1 . 1 21 21 ALA HB1 H 1 1.449 0.00 . . . . . . A 570 ALA HB1 . 31112 1
251 . 1 . 1 21 21 ALA HB2 H 1 1.449 0.00 . . . . . . A 570 ALA HB2 . 31112 1
252 . 1 . 1 21 21 ALA HB3 H 1 1.449 0.00 . . . . . . A 570 ALA HB3 . 31112 1
253 . 1 . 1 21 21 ALA CA C 13 54.050 0.00 . . . . . . A 570 ALA CA . 31112 1
254 . 1 . 1 21 21 ALA CB C 13 18.784 0.00 . . . . . . A 570 ALA CB . 31112 1
255 . 1 . 1 21 21 ALA N N 15 122.280 0.00 . . . . . . A 570 ALA N . 31112 1
256 . 1 . 1 22 22 GLY H H 1 8.165 0.00 . . . . . . A 571 GLY H . 31112 1
257 . 1 . 1 22 22 GLY HA2 H 1 3.922 0.00 . . . . . . A 571 GLY HA2 . 31112 1
258 . 1 . 1 22 22 GLY HA3 H 1 3.886 0.00 . . . . . . A 571 GLY HA3 . 31112 1
259 . 1 . 1 22 22 GLY CA C 13 46.229 0.00 . . . . . . A 571 GLY CA . 31112 1
260 . 1 . 1 22 22 GLY N N 15 106.338 0.00 . . . . . . A 571 GLY N . 31112 1
261 . 1 . 1 23 23 PHE H H 1 7.971 0.00 . . . . . . A 572 PHE H . 31112 1
262 . 1 . 1 23 23 PHE HA H 1 4.473 0.00 . . . . . . A 572 PHE HA . 31112 1
263 . 1 . 1 23 23 PHE HB2 H 1 3.157 0.01 . . . . . . A 572 PHE HB2 . 31112 1
264 . 1 . 1 23 23 PHE HB3 H 1 3.133 0.00 . . . . . . A 572 PHE HB3 . 31112 1
265 . 1 . 1 23 23 PHE HD1 H 1 7.203 0.00 . . . . . . A 572 PHE HD1 . 31112 1
266 . 1 . 1 23 23 PHE HD2 H 1 7.203 0.00 . . . . . . A 572 PHE HD2 . 31112 1
267 . 1 . 1 23 23 PHE HE1 H 1 7.278 0.00 . . . . . . A 572 PHE HE1 . 31112 1
268 . 1 . 1 23 23 PHE HE2 H 1 7.278 0.00 . . . . . . A 572 PHE HE2 . 31112 1
269 . 1 . 1 23 23 PHE HZ H 1 7.232 0.00 . . . . . . A 572 PHE HZ . 31112 1
270 . 1 . 1 23 23 PHE CA C 13 59.343 0.00 . . . . . . A 572 PHE CA . 31112 1
271 . 1 . 1 23 23 PHE CB C 13 39.502 0.01 . . . . . . A 572 PHE CB . 31112 1
272 . 1 . 1 23 23 PHE CD2 C 13 131.841 0.00 . . . . . . A 572 PHE CD2 . 31112 1
273 . 1 . 1 23 23 PHE CE1 C 13 131.380 0.00 . . . . . . A 572 PHE CE1 . 31112 1
274 . 1 . 1 23 23 PHE CZ C 13 129.814 0.00 . . . . . . A 572 PHE CZ . 31112 1
275 . 1 . 1 23 23 PHE N N 15 121.288 0.00 . . . . . . A 572 PHE N . 31112 1
276 . 1 . 1 24 24 LEU H H 1 8.138 0.00 . . . . . . A 573 LEU H . 31112 1
277 . 1 . 1 24 24 LEU HA H 1 4.101 0.00 . . . . . . A 573 LEU HA . 31112 1
278 . 1 . 1 24 24 LEU HB2 H 1 1.721 0.00 . . . . . . A 573 LEU HB2 . 31112 1
279 . 1 . 1 24 24 LEU HB3 H 1 1.503 0.01 . . . . . . A 573 LEU HB3 . 31112 1
280 . 1 . 1 24 24 LEU HG H 1 1.682 0.00 . . . . . . A 573 LEU HG . 31112 1
281 . 1 . 1 24 24 LEU HD11 H 1 0.904 0.00 . . . . . . A 573 LEU HD11 . 31112 1
282 . 1 . 1 24 24 LEU HD12 H 1 0.904 0.00 . . . . . . A 573 LEU HD12 . 31112 1
283 . 1 . 1 24 24 LEU HD13 H 1 0.904 0.00 . . . . . . A 573 LEU HD13 . 31112 1
284 . 1 . 1 24 24 LEU HD21 H 1 0.852 0.00 . . . . . . A 573 LEU HD21 . 31112 1
285 . 1 . 1 24 24 LEU HD22 H 1 0.852 0.00 . . . . . . A 573 LEU HD22 . 31112 1
286 . 1 . 1 24 24 LEU HD23 H 1 0.852 0.00 . . . . . . A 573 LEU HD23 . 31112 1
287 . 1 . 1 24 24 LEU CA C 13 56.229 0.00 . . . . . . A 573 LEU CA . 31112 1
288 . 1 . 1 24 24 LEU CB C 13 41.946 0.00 . . . . . . A 573 LEU CB . 31112 1
289 . 1 . 1 24 24 LEU CG C 13 26.988 0.00 . . . . . . A 573 LEU CG . 31112 1
290 . 1 . 1 24 24 LEU CD1 C 13 25.206 0.00 . . . . . . A 573 LEU CD1 . 31112 1
291 . 1 . 1 24 24 LEU CD2 C 13 23.360 0.00 . . . . . . A 573 LEU CD2 . 31112 1
292 . 1 . 1 24 24 LEU N N 15 120.246 0.00 . . . . . . A 573 LEU N . 31112 1
293 . 1 . 1 25 25 LYS H H 1 7.855 0.00 . . . . . . A 574 LYS H . 31112 1
294 . 1 . 1 25 25 LYS HA H 1 4.154 0.00 . . . . . . A 574 LYS HA . 31112 1
295 . 1 . 1 25 25 LYS HB2 H 1 1.841 0.00 . . . . . . A 574 LYS HB2 . 31112 1
296 . 1 . 1 25 25 LYS HB3 H 1 1.841 0.00 . . . . . . A 574 LYS HB3 . 31112 1
297 . 1 . 1 25 25 LYS HG2 H 1 1.495 0.00 . . . . . . A 574 LYS HG2 . 31112 1
298 . 1 . 1 25 25 LYS HG3 H 1 1.421 0.01 . . . . . . A 574 LYS HG3 . 31112 1
299 . 1 . 1 25 25 LYS HD2 H 1 1.687 0.00 . . . . . . A 574 LYS HD2 . 31112 1
300 . 1 . 1 25 25 LYS HD3 H 1 1.687 0.00 . . . . . . A 574 LYS HD3 . 31112 1
301 . 1 . 1 25 25 LYS HE2 H 1 2.986 0.00 . . . . . . A 574 LYS HE2 . 31112 1
302 . 1 . 1 25 25 LYS HE3 H 1 2.986 0.00 . . . . . . A 574 LYS HE3 . 31112 1
303 . 1 . 1 25 25 LYS CA C 13 57.571 0.00 . . . . . . A 574 LYS CA . 31112 1
304 . 1 . 1 25 25 LYS CB C 13 32.935 0.00 . . . . . . A 574 LYS CB . 31112 1
305 . 1 . 1 25 25 LYS CG C 13 24.989 0.01 . . . . . . A 574 LYS CG . 31112 1
306 . 1 . 1 25 25 LYS CD C 13 29.243 0.00 . . . . . . A 574 LYS CD . 31112 1
307 . 1 . 1 25 25 LYS CE C 13 42.227 0.00 . . . . . . A 574 LYS CE . 31112 1
308 . 1 . 1 25 25 LYS N N 15 119.707 0.00 . . . . . . A 574 LYS N . 31112 1
309 . 1 . 1 26 26 LYS H H 1 7.886 0.01 . . . . . . A 575 LYS H . 31112 1
310 . 1 . 1 26 26 LYS HA H 1 4.243 0.00 . . . . . . A 575 LYS HA . 31112 1
311 . 1 . 1 26 26 LYS HB2 H 1 1.812 0.00 . . . . . . A 575 LYS HB2 . 31112 1
312 . 1 . 1 26 26 LYS HB3 H 1 1.812 0.00 . . . . . . A 575 LYS HB3 . 31112 1
313 . 1 . 1 26 26 LYS HG2 H 1 1.452 0.00 . . . . . . A 575 LYS HG2 . 31112 1
314 . 1 . 1 26 26 LYS HG3 H 1 1.370 0.01 . . . . . . A 575 LYS HG3 . 31112 1
315 . 1 . 1 26 26 LYS HD2 H 1 1.665 0.00 . . . . . . A 575 LYS HD2 . 31112 1
316 . 1 . 1 26 26 LYS HD3 H 1 1.665 0.00 . . . . . . A 575 LYS HD3 . 31112 1
317 . 1 . 1 26 26 LYS HE2 H 1 2.971 0.00 . . . . . . A 575 LYS HE2 . 31112 1
318 . 1 . 1 26 26 LYS HE3 H 1 2.971 0.00 . . . . . . A 575 LYS HE3 . 31112 1
319 . 1 . 1 26 26 LYS CA C 13 57.166 0.00 . . . . . . A 575 LYS CA . 31112 1
320 . 1 . 1 26 26 LYS CB C 13 32.923 0.00 . . . . . . A 575 LYS CB . 31112 1
321 . 1 . 1 26 26 LYS CG C 13 25.010 0.00 . . . . . . A 575 LYS CG . 31112 1
322 . 1 . 1 26 26 LYS CD C 13 29.223 0.00 . . . . . . A 575 LYS CD . 31112 1
323 . 1 . 1 26 26 LYS CE C 13 42.235 0.00 . . . . . . A 575 LYS CE . 31112 1
324 . 1 . 1 26 26 LYS N N 15 120.360 0.00 . . . . . . A 575 LYS N . 31112 1
325 . 1 . 1 27 27 ILE H H 1 7.784 0.00 . . . . . . A 576 ILE H . 31112 1
326 . 1 . 1 27 27 ILE HA H 1 4.165 0.00 . . . . . . A 576 ILE HA . 31112 1
327 . 1 . 1 27 27 ILE HB H 1 1.823 0.00 . . . . . . A 576 ILE HB . 31112 1
328 . 1 . 1 27 27 ILE HG12 H 1 1.326 0.00 . . . . . . A 576 ILE HG12 . 31112 1
329 . 1 . 1 27 27 ILE HG13 H 1 1.104 0.00 . . . . . . A 576 ILE HG13 . 31112 1
330 . 1 . 1 27 27 ILE HG21 H 1 0.767 0.00 . . . . . . A 576 ILE HG21 . 31112 1
331 . 1 . 1 27 27 ILE HG22 H 1 0.767 0.00 . . . . . . A 576 ILE HG22 . 31112 1
332 . 1 . 1 27 27 ILE HG23 H 1 0.767 0.00 . . . . . . A 576 ILE HG23 . 31112 1
333 . 1 . 1 27 27 ILE HD11 H 1 0.730 0.00 . . . . . . A 576 ILE HD11 . 31112 1
334 . 1 . 1 27 27 ILE HD12 H 1 0.730 0.00 . . . . . . A 576 ILE HD12 . 31112 1
335 . 1 . 1 27 27 ILE HD13 H 1 0.730 0.00 . . . . . . A 576 ILE HD13 . 31112 1
336 . 1 . 1 27 27 ILE CA C 13 61.218 0.00 . . . . . . A 576 ILE CA . 31112 1
337 . 1 . 1 27 27 ILE CB C 13 38.681 0.00 . . . . . . A 576 ILE CB . 31112 1
338 . 1 . 1 27 27 ILE CG1 C 13 26.974 0.00 . . . . . . A 576 ILE CG1 . 31112 1
339 . 1 . 1 27 27 ILE CG2 C 13 17.717 0.00 . . . . . . A 576 ILE CG2 . 31112 1
340 . 1 . 1 27 27 ILE CD1 C 13 13.430 0.00 . . . . . . A 576 ILE CD1 . 31112 1
341 . 1 . 1 27 27 ILE N N 15 120.442 0.00 . . . . . . A 576 ILE N . 31112 1
342 . 1 . 1 28 28 LYS H H 1 8.078 0.00 . . . . . . A 577 LYS H . 31112 1
343 . 1 . 1 28 28 LYS HA H 1 4.219 0.00 . . . . . . A 577 LYS HA . 31112 1
344 . 1 . 1 28 28 LYS HB2 H 1 1.853 0.00 . . . . . . A 577 LYS HB2 . 31112 1
345 . 1 . 1 28 28 LYS HB3 H 1 1.853 0.00 . . . . . . A 577 LYS HB3 . 31112 1
346 . 1 . 1 28 28 LYS HG2 H 1 1.471 0.00 . . . . . . A 577 LYS HG2 . 31112 1
347 . 1 . 1 28 28 LYS HG3 H 1 1.471 0.00 . . . . . . A 577 LYS HG3 . 31112 1
348 . 1 . 1 28 28 LYS HD2 H 1 1.673 0.00 . . . . . . A 577 LYS HD2 . 31112 1
349 . 1 . 1 28 28 LYS HD3 H 1 1.673 0.00 . . . . . . A 577 LYS HD3 . 31112 1
350 . 1 . 1 28 28 LYS HE2 H 1 2.993 0.00 . . . . . . A 577 LYS HE2 . 31112 1
351 . 1 . 1 28 28 LYS HE3 H 1 2.993 0.00 . . . . . . A 577 LYS HE3 . 31112 1
352 . 1 . 1 28 28 LYS CA C 13 57.227 0.00 . . . . . . A 577 LYS CA . 31112 1
353 . 1 . 1 28 28 LYS CB C 13 32.884 0.00 . . . . . . A 577 LYS CB . 31112 1
354 . 1 . 1 28 28 LYS CG C 13 24.910 0.00 . . . . . . A 577 LYS CG . 31112 1
355 . 1 . 1 28 28 LYS CD C 13 29.295 0.00 . . . . . . A 577 LYS CD . 31112 1
356 . 1 . 1 28 28 LYS CE C 13 42.191 0.00 . . . . . . A 577 LYS CE . 31112 1
357 . 1 . 1 28 28 LYS N N 15 121.841 0.00 . . . . . . A 577 LYS N . 31112 1
358 . 1 . 1 29 29 GLY H H 1 8.453 0.00 . . . . . . A 578 GLY H . 31112 1
359 . 1 . 1 29 29 GLY HA2 H 1 4.021 0.00 . . . . . . A 578 GLY HA2 . 31112 1
360 . 1 . 1 29 29 GLY HA3 H 1 3.976 0.01 . . . . . . A 578 GLY HA3 . 31112 1
361 . 1 . 1 29 29 GLY CA C 13 45.799 0.01 . . . . . . A 578 GLY CA . 31112 1
362 . 1 . 1 29 29 GLY N N 15 110.140 0.00 . . . . . . A 578 GLY N . 31112 1
363 . 1 . 1 30 30 THR H H 1 7.940 0.00 . . . . . . A 579 THR H . 31112 1
364 . 1 . 1 30 30 THR HA H 1 4.380 0.00 . . . . . . A 579 THR HA . 31112 1
365 . 1 . 1 30 30 THR HB H 1 4.255 0.00 . . . . . . A 579 THR HB . 31112 1
366 . 1 . 1 30 30 THR HG21 H 1 1.180 0.00 . . . . . . A 579 THR HG21 . 31112 1
367 . 1 . 1 30 30 THR HG22 H 1 1.180 0.00 . . . . . . A 579 THR HG22 . 31112 1
368 . 1 . 1 30 30 THR HG23 H 1 1.180 0.00 . . . . . . A 579 THR HG23 . 31112 1
369 . 1 . 1 30 30 THR CA C 13 62.454 0.00 . . . . . . A 579 THR CA . 31112 1
370 . 1 . 1 30 30 THR CB C 13 70.455 0.00 . . . . . . A 579 THR CB . 31112 1
371 . 1 . 1 30 30 THR CG2 C 13 21.603 0.00 . . . . . . A 579 THR CG2 . 31112 1
372 . 1 . 1 30 30 THR N N 15 112.868 0.00 . . . . . . A 579 THR N . 31112 1
373 . 1 . 1 31 31 TYR H H 1 8.381 0.00 . . . . . . A 580 TYR H . 31112 1
374 . 1 . 1 31 31 TYR HA H 1 4.528 0.00 . . . . . . A 580 TYR HA . 31112 1
375 . 1 . 1 31 31 TYR HB2 H 1 3.101 0.00 . . . . . . A 580 TYR HB2 . 31112 1
376 . 1 . 1 31 31 TYR HB3 H 1 3.042 0.00 . . . . . . A 580 TYR HB3 . 31112 1
377 . 1 . 1 31 31 TYR HD1 H 1 7.093 0.00 . . . . . . A 580 TYR HD1 . 31112 1
378 . 1 . 1 31 31 TYR HD2 H 1 7.093 0.00 . . . . . . A 580 TYR HD2 . 31112 1
379 . 1 . 1 31 31 TYR HE1 H 1 6.806 0.00 . . . . . . A 580 TYR HE1 . 31112 1
380 . 1 . 1 31 31 TYR HE2 H 1 6.806 0.00 . . . . . . A 580 TYR HE2 . 31112 1
381 . 1 . 1 31 31 TYR CA C 13 59.312 0.00 . . . . . . A 580 TYR CA . 31112 1
382 . 1 . 1 31 31 TYR CB C 13 38.491 0.00 . . . . . . A 580 TYR CB . 31112 1
383 . 1 . 1 31 31 TYR CD1 C 13 133.135 0.00 . . . . . . A 580 TYR CD1 . 31112 1
384 . 1 . 1 31 31 TYR CE1 C 13 118.304 0.00 . . . . . . A 580 TYR CE1 . 31112 1
385 . 1 . 1 31 31 TYR N N 15 122.919 0.00 . . . . . . A 580 TYR N . 31112 1
386 . 1 . 1 32 32 ILE H H 1 7.906 0.01 . . . . . . A 581 ILE H . 31112 1
387 . 1 . 1 32 32 ILE HA H 1 3.797 0.00 . . . . . . A 581 ILE HA . 31112 1
388 . 1 . 1 32 32 ILE HB H 1 1.808 0.00 . . . . . . A 581 ILE HB . 31112 1
389 . 1 . 1 32 32 ILE HG12 H 1 1.409 0.00 . . . . . . A 581 ILE HG12 . 31112 1
390 . 1 . 1 32 32 ILE HG13 H 1 1.142 0.00 . . . . . . A 581 ILE HG13 . 31112 1
391 . 1 . 1 32 32 ILE HG21 H 1 0.830 0.00 . . . . . . A 581 ILE HG21 . 31112 1
392 . 1 . 1 32 32 ILE HG22 H 1 0.830 0.00 . . . . . . A 581 ILE HG22 . 31112 1
393 . 1 . 1 32 32 ILE HG23 H 1 0.830 0.00 . . . . . . A 581 ILE HG23 . 31112 1
394 . 1 . 1 32 32 ILE HD11 H 1 0.809 0.00 . . . . . . A 581 ILE HD11 . 31112 1
395 . 1 . 1 32 32 ILE HD12 H 1 0.809 0.00 . . . . . . A 581 ILE HD12 . 31112 1
396 . 1 . 1 32 32 ILE HD13 H 1 0.809 0.00 . . . . . . A 581 ILE HD13 . 31112 1
397 . 1 . 1 32 32 ILE CA C 13 62.522 0.00 . . . . . . A 581 ILE CA . 31112 1
398 . 1 . 1 32 32 ILE CB C 13 37.994 0.00 . . . . . . A 581 ILE CB . 31112 1
399 . 1 . 1 32 32 ILE CG1 C 13 28.101 0.02 . . . . . . A 581 ILE CG1 . 31112 1
400 . 1 . 1 32 32 ILE CG2 C 13 17.655 0.00 . . . . . . A 581 ILE CG2 . 31112 1
401 . 1 . 1 32 32 ILE CD1 C 13 12.668 0.00 . . . . . . A 581 ILE CD1 . 31112 1
402 . 1 . 1 32 32 ILE N N 15 121.034 0.00 . . . . . . A 581 ILE N . 31112 1
403 . 1 . 1 33 33 GLU H H 1 7.985 0.00 . . . . . . A 582 GLU H . 31112 1
404 . 1 . 1 33 33 GLU HA H 1 4.049 0.00 . . . . . . A 582 GLU HA . 31112 1
405 . 1 . 1 33 33 GLU HB2 H 1 2.119 0.01 . . . . . . A 582 GLU HB2 . 31112 1
406 . 1 . 1 33 33 GLU HB3 H 1 2.081 0.00 . . . . . . A 582 GLU HB3 . 31112 1
407 . 1 . 1 33 33 GLU HG2 H 1 2.456 0.00 . . . . . . A 582 GLU HG2 . 31112 1
408 . 1 . 1 33 33 GLU HG3 H 1 2.456 0.00 . . . . . . A 582 GLU HG3 . 31112 1
409 . 1 . 1 33 33 GLU CA C 13 58.139 0.00 . . . . . . A 582 GLU CA . 31112 1
410 . 1 . 1 33 33 GLU CB C 13 28.258 0.00 . . . . . . A 582 GLU CB . 31112 1
411 . 1 . 1 33 33 GLU CG C 13 33.103 0.00 . . . . . . A 582 GLU CG . 31112 1
412 . 1 . 1 33 33 GLU N N 15 118.689 0.00 . . . . . . A 582 GLU N . 31112 1
413 . 1 . 1 34 34 SER H H 1 7.954 0.00 . . . . . . A 583 SER H . 31112 1
414 . 1 . 1 34 34 SER HA H 1 4.262 0.00 . . . . . . A 583 SER HA . 31112 1
415 . 1 . 1 34 34 SER HB2 H 1 3.936 0.00 . . . . . . A 583 SER HB2 . 31112 1
416 . 1 . 1 34 34 SER HB3 H 1 3.899 0.00 . . . . . . A 583 SER HB3 . 31112 1
417 . 1 . 1 34 34 SER CA C 13 60.384 0.00 . . . . . . A 583 SER CA . 31112 1
418 . 1 . 1 34 34 SER CB C 13 63.141 0.00 . . . . . . A 583 SER CB . 31112 1
419 . 1 . 1 34 34 SER N N 15 115.430 0.00 . . . . . . A 583 SER N . 31112 1
420 . 1 . 1 35 35 LEU H H 1 7.966 0.00 . . . . . . A 584 LEU H . 31112 1
421 . 1 . 1 35 35 LEU HA H 1 4.162 0.01 . . . . . . A 584 LEU HA . 31112 1
422 . 1 . 1 35 35 LEU HB2 H 1 1.766 0.00 . . . . . . A 584 LEU HB2 . 31112 1
423 . 1 . 1 35 35 LEU HB3 H 1 1.533 0.01 . . . . . . A 584 LEU HB3 . 31112 1
424 . 1 . 1 35 35 LEU HG H 1 1.729 0.00 . . . . . . A 584 LEU HG . 31112 1
425 . 1 . 1 35 35 LEU HD11 H 1 0.868 0.00 . . . . . . A 584 LEU HD11 . 31112 1
426 . 1 . 1 35 35 LEU HD12 H 1 0.868 0.00 . . . . . . A 584 LEU HD12 . 31112 1
427 . 1 . 1 35 35 LEU HD13 H 1 0.868 0.00 . . . . . . A 584 LEU HD13 . 31112 1
428 . 1 . 1 35 35 LEU HD21 H 1 0.834 0.00 . . . . . . A 584 LEU HD21 . 31112 1
429 . 1 . 1 35 35 LEU HD22 H 1 0.834 0.00 . . . . . . A 584 LEU HD22 . 31112 1
430 . 1 . 1 35 35 LEU HD23 H 1 0.834 0.00 . . . . . . A 584 LEU HD23 . 31112 1
431 . 1 . 1 35 35 LEU CA C 13 56.829 0.00 . . . . . . A 584 LEU CA . 31112 1
432 . 1 . 1 35 35 LEU CB C 13 41.912 0.00 . . . . . . A 584 LEU CB . 31112 1
433 . 1 . 1 35 35 LEU CG C 13 26.933 0.00 . . . . . . A 584 LEU CG . 31112 1
434 . 1 . 1 35 35 LEU CD1 C 13 25.358 0.00 . . . . . . A 584 LEU CD1 . 31112 1
435 . 1 . 1 35 35 LEU CD2 C 13 23.450 0.00 . . . . . . A 584 LEU CD2 . 31112 1
436 . 1 . 1 35 35 LEU N N 15 119.944 0.00 . . . . . . A 584 LEU N . 31112 1
437 . 1 . 1 36 36 LEU H H 1 7.851 0.02 . . . . . . A 585 LEU H . 31112 1
438 . 1 . 1 36 36 LEU HA H 1 4.165 0.00 . . . . . . A 585 LEU HA . 31112 1
439 . 1 . 1 36 36 LEU HB2 H 1 1.713 0.00 . . . . . . A 585 LEU HB2 . 31112 1
440 . 1 . 1 36 36 LEU HB3 H 1 1.524 0.01 . . . . . . A 585 LEU HB3 . 31112 1
441 . 1 . 1 36 36 LEU HG H 1 1.531 0.00 . . . . . . A 585 LEU HG . 31112 1
442 . 1 . 1 36 36 LEU HD11 H 1 0.838 0.00 . . . . . . A 585 LEU HD11 . 31112 1
443 . 1 . 1 36 36 LEU HD12 H 1 0.838 0.00 . . . . . . A 585 LEU HD12 . 31112 1
444 . 1 . 1 36 36 LEU HD13 H 1 0.838 0.00 . . . . . . A 585 LEU HD13 . 31112 1
445 . 1 . 1 36 36 LEU HD21 H 1 0.795 0.00 . . . . . . A 585 LEU HD21 . 31112 1
446 . 1 . 1 36 36 LEU HD22 H 1 0.795 0.00 . . . . . . A 585 LEU HD22 . 31112 1
447 . 1 . 1 36 36 LEU HD23 H 1 0.795 0.00 . . . . . . A 585 LEU HD23 . 31112 1
448 . 1 . 1 36 36 LEU CA C 13 56.743 0.00 . . . . . . A 585 LEU CA . 31112 1
449 . 1 . 1 36 36 LEU CB C 13 42.088 0.00 . . . . . . A 585 LEU CB . 31112 1
450 . 1 . 1 36 36 LEU CG C 13 26.831 0.00 . . . . . . A 585 LEU CG . 31112 1
451 . 1 . 1 36 36 LEU CD1 C 13 25.201 0.00 . . . . . . A 585 LEU CD1 . 31112 1
452 . 1 . 1 36 36 LEU CD2 C 13 23.400 0.00 . . . . . . A 585 LEU CD2 . 31112 1
453 . 1 . 1 36 36 LEU N N 15 123.082 0.00 . . . . . . A 585 LEU N . 31112 1
454 . 1 . 1 37 37 LYS H H 1 8.049 0.00 . . . . . . A 586 LYS H . 31112 1
455 . 1 . 1 37 37 LYS HA H 1 4.176 0.01 . . . . . . A 586 LYS HA . 31112 1
456 . 1 . 1 37 37 LYS HB2 H 1 1.859 0.00 . . . . . . A 586 LYS HB2 . 31112 1
457 . 1 . 1 37 37 LYS HB3 H 1 1.859 0.00 . . . . . . A 586 LYS HB3 . 31112 1
458 . 1 . 1 37 37 LYS HG2 H 1 1.520 0.00 . . . . . . A 586 LYS HG2 . 31112 1
459 . 1 . 1 37 37 LYS HG3 H 1 1.414 0.01 . . . . . . A 586 LYS HG3 . 31112 1
460 . 1 . 1 37 37 LYS HD2 H 1 1.687 0.00 . . . . . . A 586 LYS HD2 . 31112 1
461 . 1 . 1 37 37 LYS HD3 H 1 1.687 0.00 . . . . . . A 586 LYS HD3 . 31112 1
462 . 1 . 1 37 37 LYS HE2 H 1 3.007 0.01 . . . . . . A 586 LYS HE2 . 31112 1
463 . 1 . 1 37 37 LYS HE3 H 1 3.007 0.01 . . . . . . A 586 LYS HE3 . 31112 1
464 . 1 . 1 37 37 LYS CA C 13 57.967 0.00 . . . . . . A 586 LYS CA . 31112 1
465 . 1 . 1 37 37 LYS CB C 13 32.754 0.00 . . . . . . A 586 LYS CB . 31112 1
466 . 1 . 1 37 37 LYS CG C 13 25.154 0.01 . . . . . . A 586 LYS CG . 31112 1
467 . 1 . 1 37 37 LYS CD C 13 29.215 0.00 . . . . . . A 586 LYS CD . 31112 1
468 . 1 . 1 37 37 LYS CE C 13 42.250 0.00 . . . . . . A 586 LYS CE . 31112 1
469 . 1 . 1 37 37 LYS N N 15 120.066 0.00 . . . . . . A 586 LYS N . 31112 1
470 . 1 . 1 38 38 GLU H H 1 7.981 0.00 . . . . . . A 587 GLU H . 31112 1
471 . 1 . 1 38 38 GLU HA H 1 4.245 0.01 . . . . . . A 587 GLU HA . 31112 1
472 . 1 . 1 38 38 GLU HB2 H 1 2.089 0.00 . . . . . . A 587 GLU HB2 . 31112 1
473 . 1 . 1 38 38 GLU HB3 H 1 2.042 0.00 . . . . . . A 587 GLU HB3 . 31112 1
474 . 1 . 1 38 38 GLU HG2 H 1 2.491 0.00 . . . . . . A 587 GLU HG2 . 31112 1
475 . 1 . 1 38 38 GLU HG3 H 1 2.431 0.01 . . . . . . A 587 GLU HG3 . 31112 1
476 . 1 . 1 38 38 GLU CA C 13 57.230 0.00 . . . . . . A 587 GLU CA . 31112 1
477 . 1 . 1 38 38 GLU CB C 13 28.682 0.00 . . . . . . A 587 GLU CB . 31112 1
478 . 1 . 1 38 38 GLU CG C 13 33.066 0.00 . . . . . . A 587 GLU CG . 31112 1
479 . 1 . 1 38 38 GLU N N 15 118.769 0.00 . . . . . . A 587 GLU N . 31112 1
480 . 1 . 1 39 39 HIS H H 1 8.123 0.00 . . . . . . A 588 HIS H . 31112 1
481 . 1 . 1 39 39 HIS HA H 1 4.634 0.00 . . . . . . A 588 HIS HA . 31112 1
482 . 1 . 1 39 39 HIS HB2 H 1 3.369 0.00 . . . . . . A 588 HIS HB2 . 31112 1
483 . 1 . 1 39 39 HIS HB3 H 1 3.185 0.01 . . . . . . A 588 HIS HB3 . 31112 1
484 . 1 . 1 39 39 HIS HD2 H 1 7.342 0.00 . . . . . . A 588 HIS HD2 . 31112 1
485 . 1 . 1 39 39 HIS HE1 H 1 8.643 0.00 . . . . . . A 588 HIS HE1 . 31112 1
486 . 1 . 1 39 39 HIS CA C 13 55.586 0.00 . . . . . . A 588 HIS CA . 31112 1
487 . 1 . 1 39 39 HIS CB C 13 28.465 0.00 . . . . . . A 588 HIS CB . 31112 1
488 . 1 . 1 39 39 HIS CD2 C 13 120.104 0.00 . . . . . . A 588 HIS CD2 . 31112 1
489 . 1 . 1 39 39 HIS CE1 C 13 136.438 0.00 . . . . . . A 588 HIS CE1 . 31112 1
490 . 1 . 1 39 39 HIS N N 15 117.126 0.00 . . . . . . A 588 HIS N . 31112 1
491 . 1 . 1 40 40 LYS H H 1 8.175 0.00 . . . . . . A 589 LYS H . 31112 1
492 . 1 . 1 40 40 LYS HA H 1 4.297 0.00 . . . . . . A 589 LYS HA . 31112 1
493 . 1 . 1 40 40 LYS HB2 H 1 1.870 0.00 . . . . . . A 589 LYS HB2 . 31112 1
494 . 1 . 1 40 40 LYS HB3 H 1 1.787 0.00 . . . . . . A 589 LYS HB3 . 31112 1
495 . 1 . 1 40 40 LYS HG2 H 1 1.679 0.00 . . . . . . A 589 LYS HG2 . 31112 1
496 . 1 . 1 40 40 LYS HG3 H 1 1.399 0.01 . . . . . . A 589 LYS HG3 . 31112 1
497 . 1 . 1 40 40 LYS HD2 H 1 1.691 0.01 . . . . . . A 589 LYS HD2 . 31112 1
498 . 1 . 1 40 40 LYS HD3 H 1 1.424 0.00 . . . . . . A 589 LYS HD3 . 31112 1
499 . 1 . 1 40 40 LYS HE2 H 1 2.997 0.00 . . . . . . A 589 LYS HE2 . 31112 1
500 . 1 . 1 40 40 LYS HE3 H 1 2.997 0.00 . . . . . . A 589 LYS HE3 . 31112 1
501 . 1 . 1 40 40 LYS HZ1 H 1 7.533 0.00 . . . . . . A 589 LYS HZ1 . 31112 1
502 . 1 . 1 40 40 LYS HZ2 H 1 7.533 0.00 . . . . . . A 589 LYS HZ2 . 31112 1
503 . 1 . 1 40 40 LYS HZ3 H 1 7.533 0.00 . . . . . . A 589 LYS HZ3 . 31112 1
504 . 1 . 1 40 40 LYS CA C 13 56.557 0.00 . . . . . . A 589 LYS CA . 31112 1
505 . 1 . 1 40 40 LYS CB C 13 32.823 0.00 . . . . . . A 589 LYS CB . 31112 1
506 . 1 . 1 40 40 LYS CG C 13 25.027 0.00 . . . . . . A 589 LYS CG . 31112 1
507 . 1 . 1 40 40 LYS CD C 13 29.201 0.00 . . . . . . A 589 LYS CD . 31112 1
508 . 1 . 1 40 40 LYS CE C 13 42.365 0.00 . . . . . . A 589 LYS CE . 31112 1
509 . 1 . 1 40 40 LYS N N 15 120.239 0.00 . . . . . . A 589 LYS N . 31112 1
510 . 1 . 1 41 41 LEU H H 1 8.155 0.00 . . . . . . A 590 LEU H . 31112 1
511 . 1 . 1 41 41 LEU HA H 1 4.388 0.00 . . . . . . A 590 LEU HA . 31112 1
512 . 1 . 1 41 41 LEU HB2 H 1 1.611 0.00 . . . . . . A 590 LEU HB2 . 31112 1
513 . 1 . 1 41 41 LEU HB3 H 1 1.611 0.00 . . . . . . A 590 LEU HB3 . 31112 1
514 . 1 . 1 41 41 LEU HG H 1 1.595 0.00 . . . . . . A 590 LEU HG . 31112 1
515 . 1 . 1 41 41 LEU HD11 H 1 0.912 0.00 . . . . . . A 590 LEU HD11 . 31112 1
516 . 1 . 1 41 41 LEU HD12 H 1 0.912 0.00 . . . . . . A 590 LEU HD12 . 31112 1
517 . 1 . 1 41 41 LEU HD13 H 1 0.912 0.00 . . . . . . A 590 LEU HD13 . 31112 1
518 . 1 . 1 41 41 LEU HD21 H 1 0.866 0.00 . . . . . . A 590 LEU HD21 . 31112 1
519 . 1 . 1 41 41 LEU HD22 H 1 0.866 0.00 . . . . . . A 590 LEU HD22 . 31112 1
520 . 1 . 1 41 41 LEU HD23 H 1 0.866 0.00 . . . . . . A 590 LEU HD23 . 31112 1
521 . 1 . 1 41 41 LEU CA C 13 55.136 0.00 . . . . . . A 590 LEU CA . 31112 1
522 . 1 . 1 41 41 LEU CB C 13 42.737 0.00 . . . . . . A 590 LEU CB . 31112 1
523 . 1 . 1 41 41 LEU CG C 13 27.227 0.00 . . . . . . A 590 LEU CG . 31112 1
524 . 1 . 1 41 41 LEU CD1 C 13 25.051 0.00 . . . . . . A 590 LEU CD1 . 31112 1
525 . 1 . 1 41 41 LEU CD2 C 13 23.782 0.00 . . . . . . A 590 LEU CD2 . 31112 1
526 . 1 . 1 41 41 LEU N N 15 122.149 0.00 . . . . . . A 590 LEU N . 31112 1
527 . 1 . 1 42 42 LEU H H 1 7.995 0.00 . . . . . . A 591 LEU H . 31112 1
528 . 1 . 1 42 42 LEU HA H 1 4.326 0.00 . . . . . . A 591 LEU HA . 31112 1
529 . 1 . 1 42 42 LEU HB2 H 1 1.620 0.01 . . . . . . A 591 LEU HB2 . 31112 1
530 . 1 . 1 42 42 LEU HB3 H 1 1.620 0.01 . . . . . . A 591 LEU HB3 . 31112 1
531 . 1 . 1 42 42 LEU HG H 1 1.639 0.00 . . . . . . A 591 LEU HG . 31112 1
532 . 1 . 1 42 42 LEU HD11 H 1 0.909 0.00 . . . . . . A 591 LEU HD11 . 31112 1
533 . 1 . 1 42 42 LEU HD12 H 1 0.909 0.00 . . . . . . A 591 LEU HD12 . 31112 1
534 . 1 . 1 42 42 LEU HD13 H 1 0.909 0.00 . . . . . . A 591 LEU HD13 . 31112 1
535 . 1 . 1 42 42 LEU HD21 H 1 0.867 0.00 . . . . . . A 591 LEU HD21 . 31112 1
536 . 1 . 1 42 42 LEU HD22 H 1 0.867 0.00 . . . . . . A 591 LEU HD22 . 31112 1
537 . 1 . 1 42 42 LEU HD23 H 1 0.867 0.00 . . . . . . A 591 LEU HD23 . 31112 1
538 . 1 . 1 42 42 LEU CA C 13 54.735 0.00 . . . . . . A 591 LEU CA . 31112 1
539 . 1 . 1 42 42 LEU CB C 13 42.789 0.00 . . . . . . A 591 LEU CB . 31112 1
540 . 1 . 1 42 42 LEU CG C 13 27.120 0.00 . . . . . . A 591 LEU CG . 31112 1
541 . 1 . 1 42 42 LEU CD1 C 13 25.321 0.00 . . . . . . A 591 LEU CD1 . 31112 1
542 . 1 . 1 42 42 LEU CD2 C 13 23.627 0.00 . . . . . . A 591 LEU CD2 . 31112 1
543 . 1 . 1 42 42 LEU N N 15 123.963 0.00 . . . . . . A 591 LEU N . 31112 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 31112
_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 2
_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 'Mixing time is 150msec'
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 2
#Number of peaks 787
1 4.634 8.173 4 U 3.579351E+07 0.00E+00 e 0 0 0
2 4.388 7.996 1 U 2.091934E+07 0.00E+00 e 0 426 437
3 4.665 8.325 4 U 1.933291E+07 0.00E+00 e 0 0 0
4 4.301 8.471 4 U 3.738930E+07 0.00E+00 e 0 0 0
5 4.697 8.213 4 U 4.544526E+07 0.00E+00 e 0 0 0
6 4.475 8.138 4 U 1.659456E+07 0.00E+00 e 0 0 0
7 4.527 7.901 4 U 1.820591E+07 0.00E+00 e 0 0 0
8 4.527 7.952 4 U 8.982626E+06 0.00E+00 e 0 0 0
9 4.271 8.136 4 U 1.031511E+08 0.00E+00 e 0 0 0
10 4.356 8.110 4 U 4.903930E+07 0.00E+00 e 0 0 0
11 4.183 8.145 4 U 8.408170E+07 0.00E+00 e 0 0 0
12 4.248 8.244 4 U 2.350691E+07 0.00E+00 e 0 0 0
13 4.313 8.244 4 U 7.187730E+07 0.00E+00 e 0 0 0
14 4.284 8.368 4 U 5.758194E+07 0.00E+00 e 0 0 0
15 4.710 8.299 4 U 5.123365E+07 0.00E+00 e 0 0 0
16 4.378 8.288 4 U 7.923748E+07 0.00E+00 e 0 0 0
17 4.222 8.132 4 U 5.518046E+07 0.00E+00 e 0 0 0
18 4.375 8.184 4 U 4.824825E+07 0.00E+00 e 0 0 0
19 4.220 8.196 4 U 7.197502E+07 0.00E+00 e 0 0 0
20 4.173 8.067 4 U 7.501482E+07 0.00E+00 e 0 0 0
21 4.252 8.121 4 U 7.026116E+07 0.00E+00 e 0 0 0
22 1.180 8.381 1 U 7.623538E+06 0.00E+00 e 0 306 310
23 4.189 8.164 4 U 6.030334E+07 0.00E+00 e 0 0 0
24 3.888 7.972 4 U 2.918982E+07 0.00E+00 e 0 0 0
25 3.924 7.971 4 U 3.205474E+07 0.00E+00 e 0 0 0
26 4.101 7.856 4 U 1.792101E+07 0.00E+00 e 0 0 0
27 3.896 7.857 4 U 1.192580E+07 0.00E+00 e 0 0 0
28 3.935 7.857 4 U 1.456773E+07 0.00E+00 e 0 0 0
29 3.798 7.987 4 U 9.491988E+06 0.00E+00 e 0 0 0
30 4.156 7.889 4 U 2.634926E+07 0.00E+00 e 0 0 0
31 4.244 7.783 4 U 1.424153E+07 0.00E+00 e 0 0 0
32 4.050 7.952 4 U 2.211323E+07 0.00E+00 e 0 0 0
33 4.277 8.084 4 U 6.778391E+07 0.00E+00 e 0 0 0
34 4.259 8.078 4 U 9.990111E+07 0.00E+00 e 0 0 0
35 4.381 8.379 4 U 2.957243E+07 0.00E+00 e 0 0 0
36 4.256 8.380 4 U 2.765837E+07 0.00E+00 e 0 0 0
37 4.020 7.942 4 U 2.327419E+07 0.00E+00 e 0 0 0
38 3.980 7.941 4 U 2.385452E+07 0.00E+00 e 0 0 0
39 4.219 8.453 1 U 5.946587E+07 0.00E+00 e 0 289 296
40 3.373 8.170 4 U 4.182521E+06 0.00E+00 e 0 0 0
41 3.184 8.168 4 U 7.748577E+06 0.00E+00 e 0 0 0
42 4.297 8.158 4 U 6.770935E+07 0.00E+00 e 0 0 0
43 4.247 8.145 1 U 5.666425E+07 0.00E+00 e 0 99 97
44 3.041 8.380 1 U 1.855394E+07 0.00E+00 e 0 313 310
45 3.158 7.968 1 U 6.157136E+07 0.00E+00 e 0 225 223
46 3.132 7.968 1 U 4.895134E+07 0.00E+00 e 0 226 223
47 4.474 7.971 1 U 3.375701E+07 0.00E+00 e 0 224 223
48 4.526 8.380 1 U 1.613881E+07 0.00E+00 e 0 311 310
49 3.937 7.953 1 U 2.124076E+07 0.00E+00 e 0 343 341
50 3.897 7.953 1 U 1.750889E+07 0.00E+00 e 0 344 341
51 3.999 8.297 1 U 2.972613E+07 0.00E+00 e 0 127 125
52 3.919 8.298 1 U 2.927336E+07 0.00E+00 e 0 128 125
53 4.019 8.454 1 U 3.290923E+07 0.00E+00 e 0 297 296
54 3.979 8.452 1 U 3.561456E+07 0.00E+00 e 0 298 296
55 3.921 8.163 1 U 5.259119E+07 0.00E+00 e 0 218 217
56 3.886 8.165 1 U 5.699362E+07 0.00E+00 e 0 219 217
57 3.798 7.902 1 U 1.466938E+07 0.00E+00 e 0 323 322
58 3.306 8.484 1 U 4.674356E+06 0.00E+00 e 0 21 19
59 3.223 8.483 1 U 3.447612E+06 0.00E+00 e 0 22 19
60 3.372 8.125 1 U 4.860612E+06 0.00E+00 e 0 399 397
61 3.184 8.126 1 U 1.746602E+07 0.00E+00 e 0 400 397
62 4.635 8.124 1 U 2.431234E+07 0.00E+00 e 0 398 397
63 4.659 8.484 1 U 2.886488E+07 0.00E+00 e 0 20 19
64 4.377 8.297 1 U 8.095072E+07 0.00E+00 e 0 126 125
65 4.709 8.369 1 U 1.836693E+07 0.00E+00 e 0 119 118
66 2.921 8.369 1 U 2.171174E+07 0.00E+00 e 0 120 118
67 2.867 8.368 1 U 2.550511E+07 0.00E+00 e 0 121 118
68 4.050 7.986 1 U 1.434826E+07 0.00E+00 e 0 334 333
69 4.166 7.782 1 U 1.324341E+07 0.00E+00 e 0 276 275
70 4.695 8.469 1 U 5.863520E+07 0.00E+00 e 0 41 40
71 2.954 8.470 1 U 6.198042E+06 0.00E+00 e 0 42 40
72 2.822 8.469 1 U 5.062672E+06 0.00E+00 e 0 43 40
73 4.103 8.137 1 U 2.033054E+07 0.00E+00 e 0 237 236
74 3.215 8.219 1 U 2.323234E+06 0.00E+00 e 0 71 62
75 4.267 8.221 1 U 2.627323E+07 0.00E+00 e 0 63 62
76 2.735 8.346 1 U -5.252971E+06 0.00E+00 e 0 6 3
77 4.659 8.347 1 U 6.965484E+07 0.00E+00 e 0 4 3
78 2.810 8.346 1 U -2.136408E+05 0.00E+00 e 0 5 3
79 2.845 8.441 1 U 6.033343E+06 0.00E+00 e 0 16 13
80 4.672 8.442 1 U -7.379589E+07 0.00E+00 e 0 14 13
81 4.294 8.212 1 U 6.383990E+07 0.00E+00 e 0 51 50
82 4.299 8.325 1 U 2.211879E+07 0.00E+00 e 0 30 29
83 4.159 7.964 1 U 4.515902E+07 0.00E+00 e 0 352 351
84 4.374 8.139 1 U 5.549650E+07 0.00E+00 e 0 148 147
85 2.659 8.135 1 U 7.729145E+06 0.00E+00 e 0 150 147
86 2.567 8.134 1 U 1.005851E+07 0.00E+00 e 0 151 147
87 4.191 8.080 1 U 6.755258E+07 0.00E+00 e 0 213 212
88 4.277 8.126 1 U 8.537266E+07 0.00E+00 e 0 195 194
89 4.182 8.112 1 U 3.537160E+07 0.00E+00 e 0 87 86
90 4.283 8.243 1 U 3.524580E+07 0.00E+00 e 0 108 107
91 4.223 8.289 1 U 4.034334E+07 0.00E+00 e 0 136 135
92 4.172 8.196 1 U 4.379716E+07 0.00E+00 e 0 172 171
93 3.103 8.380 1 U 1.862646E+07 0.00E+00 e 0 312 310
94 2.344 8.326 1 U 4.118858E+06 0.00E+00 e 0 37 29
95 2.417 8.184 1 U 1.407330E+07 0.00E+00 e 0 161 157
96 2.363 8.184 1 U 9.250265E+06 0.00E+00 e 0 162 157
97 2.445 8.137 1 U 8.696854E+06 0.00E+00 e 0 80 75
98 4.358 8.135 1 U 5.611362E+07 0.00E+00 e 0 76 75
99 2.493 7.981 1 U 1.301208E+07 0.00E+00 e 0 392 388
100 2.436 7.983 1 U 1.071126E+07 0.00E+00 e 0 393 388
101 4.218 8.185 1 U 6.657046E+07 0.00E+00 e 0 158 157
102 4.296 8.172 1 U 9.463662E+07 0.00E+00 e 0 410 409
103 4.257 8.068 1 U 6.998607E+07 0.00E+00 e 0 185 184
104 4.313 8.144 1 U 4.491332E+07 0.00E+00 e 0 98 97
105 4.381 7.942 1 U 2.447155E+07 0.00E+00 e 0 304 303
106 4.255 7.942 1 U 3.256859E+07 0.00E+00 e 0 305 303
107 4.160 7.856 1 U 5.270925E+07 0.00E+00 e 0 250 249
108 4.243 7.888 1 U 2.271377E+07 0.00E+00 e 0 263 262
109 4.250 7.982 1 U 4.141286E+07 0.00E+00 e 0 389 388
110 4.177 8.048 1 U 5.573045E+07 0.00E+00 e 0 378 377
111 4.325 7.995 1 U 1.038129E+07 0.00E+00 e 0 438 437
112 4.389 8.159 1 U 2.614965E+07 0.00E+00 e 0 426 425
113 4.168 7.855 1 U 4.853651E+07 0.00E+00 e 0 365 364
114 4.257 8.084 1 U 9.439687E+07 0.00E+00 e 0 204 203
115 4.261 7.951 1 U 3.804007E+07 0.00E+00 e 0 342 341
116 4.261 7.855 4 U 2.572374E+07 0.00E+00 e 0 0 0
117 4.474 7.889 4 U 5.472168E+06 0.00E+00 e 0 0 0
118 4.472 7.860 4 U 3.739146E+06 0.00E+00 e 0 0 0
119 4.529 7.856 4 U 3.317533E+06 0.00E+00 e 0 0 0
120 4.160 8.049 4 U 3.976268E+07 0.00E+00 e 0 0 0
121 4.050 8.049 4 U 4.394056E+06 0.00E+00 e 0 0 0
122 4.049 7.856 4 U 4.524116E+06 0.00E+00 e 0 0 0
123 3.796 7.856 4 U 9.331681E+06 0.00E+00 e 0 0 0
124 3.796 7.954 4 U 4.842906E+06 0.00E+00 e 0 0 0
125 4.182 8.299 4 U 3.382171E+06 0.00E+00 e 0 0 0
126 4.711 8.138 4 U 4.298613E+06 0.00E+00 e 0 0 0
127 4.709 8.185 4 U 3.157601E+06 0.00E+00 e 0 0 0
128 4.183 8.370 4 U 4.223182E+06 0.00E+00 e 0 0 0
129 4.182 8.244 4 U 4.738093E+06 0.00E+00 e 0 0 0
130 4.375 8.071 4 U 1.258373E+07 0.00E+00 e 0 0 0
131 4.376 8.084 4 U 8.689448E+06 0.00E+00 e 0 0 0
132 3.999 8.138 4 U 5.799237E+06 0.00E+00 e 0 0 0
133 3.920 8.137 4 U 1.319877E+07 0.00E+00 e 0 0 0
134 2.416 7.452 1 U 6.283820E+06 0.00E+00 e 0 161 159
135 2.366 7.452 1 U 6.746014E+06 0.00E+00 e 0 162 159
136 2.825 8.213 4 U 4.216792E+06 0.00E+00 e 0 0 0
137 2.958 8.215 4 U 3.195402E+06 0.00E+00 e 0 0 0
138 2.869 8.300 4 U 1.369277E+07 0.00E+00 e 0 0 0
139 2.921 8.300 4 U 1.015395E+07 0.00E+00 e 0 0 0
140 2.998 7.533 1 U 3.251415E+07 0.00E+00 e 0 415 418
141 3.184 7.341 1 U 1.329613E+07 0.00E+00 e 0 400 401
142 3.373 7.341 1 U 6.805859E+06 0.00E+00 e 0 399 401
143 3.102 7.904 4 U 6.650356E+06 0.00E+00 e 0 0 0
144 3.040 7.905 4 U 9.604518E+06 0.00E+00 e 0 0 0
145 3.043 7.096 1 U 3.449590E+07 0.00E+00 e 0 313 315
146 3.101 7.095 1 U 2.809402E+07 0.00E+00 e 0 312 315
147 3.795 7.096 1 U 4.200440E+06 0.00E+00 e 0 323 315
148 3.160 7.200 1 U 3.909536E+07 0.00E+00 e 0 225 229
149 3.131 7.201 1 U 3.086230E+07 0.00E+00 e 0 226 229
150 3.132 7.276 1 U 8.879136E+06 0.00E+00 e 0 226 230
151 3.161 7.275 1 U 1.044554E+07 0.00E+00 e 0 225 230
152 4.529 7.091 1 U 4.061365E+07 0.00E+00 e 0 311 315
153 4.528 6.807 1 U 5.978006E+06 0.00E+00 e 0 311 316
154 3.101 6.806 4 U 5.608378E+06 0.00E+00 e 0 0 0
155 3.043 6.805 4 U 5.731107E+06 0.00E+00 e 0 0 0
156 4.636 7.341 4 U 8.479347E+06 0.00E+00 e 0 0 0
157 4.102 7.783 4 U 3.305254E+06 0.00E+00 e 0 0 0
158 4.167 7.341 1 U 1.146712E+07 0.00E+00 e 0 352 401
159 4.167 7.096 1 U 3.609208E+06 0.00E+00 e 0 352 315
160 4.473 7.202 1 U 2.708938E+07 0.00E+00 e 0 224 229
161 4.259 7.203 1 U 9.242442E+06 0.00E+00 e 0 204 229
162 4.101 7.203 1 U 4.413039E+06 0.00E+00 e 0 237 229
163 4.475 7.276 4 U 6.741204E+06 0.00E+00 e 0 0 0
164 4.257 7.278 4 U 4.763059E+06 0.00E+00 e 0 0 0
165 4.257 7.092 4 U 5.643770E+06 0.00E+00 e 0 0 0
166 6.908 7.579 1 U 5.234814E+08 0.00E+00 e 0 8 7
167 6.843 7.488 1 U 3.579852E+08 0.00E+00 e 0 34 33
168 6.831 7.454 1 U 4.482232E+08 0.00E+00 e 0 160 159
169 6.802 7.092 1 U 4.306478E+08 0.00E+00 e 0 316 315
170 7.094 6.806 1 U 4.302082E+08 0.00E+00 e 0 315 316
171 7.487 6.843 4 U 3.515343E+08 0.00E+00 e 0 0 0
172 7.454 6.831 4 U 4.455183E+08 0.00E+00 e 0 0 0
173 7.579 6.908 4 U 5.038179E+08 0.00E+00 e 0 0 0
174 7.234 7.274 1 U 4.579133E+08 0.00E+00 e 0 227 230
175 7.204 7.276 1 U 5.626810E+08 0.00E+00 e 0 229 230
176 7.278 7.236 1 U 4.690317E+08 0.00E+00 e 0 230 227
177 7.280 7.204 1 U 6.457519E+08 0.00E+00 e 0 230 229
178 7.202 7.971 4 U 1.157784E+07 0.00E+00 e 0 0 0
179 8.164 7.971 1 U 7.220126E+07 0.00E+00 e 0 217 223
180 7.202 8.138 4 U 7.817692E+06 0.00E+00 e 0 0 0
181 7.857 8.138 1 U 2.941440E+07 0.00E+00 e 0 249 236
182 8.137 7.856 4 U 3.174611E+07 0.00E+00 e 0 0 0
183 7.787 7.890 1 U 2.367200E+07 0.00E+00 e 0 275 262
184 7.787 7.854 1 U 3.110005E+07 0.00E+00 e 0 275 249
185 8.077 7.782 4 U 9.042998E+06 0.00E+00 e 0 0 0
186 7.891 7.786 4 U 2.346285E+07 0.00E+00 e 0 0 0
187 7.941 8.454 1 U 2.010896E+07 0.00E+00 e 0 303 296
188 7.941 8.381 1 U 1.300038E+07 0.00E+00 e 0 303 310
189 7.904 8.381 1 U 1.299172E+07 0.00E+00 e 0 322 310
190 8.213 8.467 1 U 1.537054E+07 0.00E+00 e 0 50 40
191 8.472 8.213 4 U 1.705394E+07 0.00E+00 e 0 0 0
192 8.452 7.939 4 U 2.519494E+07 0.00E+00 e 0 0 0
193 8.380 7.939 4 U 1.717690E+07 0.00E+00 e 0 0 0
194 8.380 7.905 4 U 1.343184E+07 0.00E+00 e 0 0 0
195 8.474 8.327 1 U 1.916162E+07 0.00E+00 e 0 40 29
196 8.328 8.469 1 U 1.421798E+07 0.00E+00 e 0 29 40
197 8.080 8.454 1 U 7.094123E+06 0.00E+00 e 0 288 296
198 7.783 8.078 1 U 6.619786E+06 0.00E+00 e 0 275 288
199 4.220 8.078 1 U 3.007166E+07 0.00E+00 e 0 289 288
200 4.168 8.078 4 U 6.299084E+07 0.00E+00 e 0 0 0
201 8.137 8.292 1 U 5.427024E+07 0.00E+00 e 0 147 135
202 8.138 8.368 1 U 8.331356E+06 0.00E+00 e 0 147 118
203 4.219 8.379 4 U 4.978486E+06 0.00E+00 e 0 0 0
204 7.906 7.986 1 U 4.681554E+07 0.00E+00 e 0 322 333
205 8.291 8.135 1 U 5.768880E+07 0.00E+00 e 0 135 147
206 8.195 8.073 1 U 6.495973E+07 0.00E+00 e 0 171 184
207 8.133 7.972 4 U 7.405686E+07 0.00E+00 e 0 0 0
208 8.074 8.126 1 U 1.965224E+08 0.00E+00 e 0 184 194
209 7.998 8.162 4 U 3.770566E+07 0.00E+00 e 0 0 0
210 7.973 8.137 1 U 6.249600E+07 0.00E+00 e 0 223 236
211 7.972 8.165 1 U 6.418218E+07 0.00E+00 e 0 223 217
212 8.075 8.195 1 U 5.953581E+07 0.00E+00 e 0 184 171
213 8.247 8.369 1 U 3.113263E+07 0.00E+00 e 0 107 118
214 8.299 8.368 4 U 4.430633E+07 0.00E+00 e 0 0 0
215 8.299 8.368 1 U 4.430633E+07 0.00E+00 e 0 125 118
216 8.371 8.298 4 U 5.298738E+07 0.00E+00 e 0 0 0
217 8.371 8.298 4 U 5.298738E+07 0.00E+00 e 0 0 0
218 8.370 8.245 4 U 3.596990E+07 0.00E+00 e 0 0 0
219 8.370 8.245 4 U 3.596990E+07 0.00E+00 e 0 0 0
220 8.189 8.290 1 U 2.314012E+07 0.00E+00 e 0 157 135
221 8.132 8.084 1 U 2.303022E+08 0.00E+00 e 0 194 203
222 8.158 7.995 1 U 4.037218E+07 0.00E+00 e 0 425 437
223 8.147 8.242 1 U 4.289324E+07 0.00E+00 e 0 97 107
224 8.244 8.146 4 U 4.909824E+07 0.00E+00 e 0 0 0
225 8.170 8.124 1 U 2.059338E+08 0.00E+00 e 0 409 397
226 7.978 8.120 1 U 4.084469E+07 0.00E+00 e 0 388 397
227 8.051 7.971 4 U 9.981475E+07 0.00E+00 e 0 0 0
228 8.078 7.970 1 U 4.973764E+07 0.00E+00 e 0 212 223
229 4.178 7.982 4 U 4.942656E+07 0.00E+00 e 0 0 0
230 4.170 8.124 4 U 2.621476E+07 0.00E+00 e 0 0 0
231 4.170 8.173 4 U 2.482154E+07 0.00E+00 e 0 0 0
232 4.183 8.123 4 U 3.045167E+07 0.00E+00 e 0 0 0
233 4.179 8.172 4 U 3.359274E+07 0.00E+00 e 0 0 0
234 4.265 7.980 4 U 3.248367E+07 0.00E+00 e 0 0 0
235 4.156 7.853 4 U 4.866877E+07 0.00E+00 e 0 0 0
236 4.262 7.965 4 U 4.452406E+07 0.00E+00 e 0 342 0
237 7.857 7.965 1 U 8.671172E+07 0.00E+00 e 0 364 351
238 7.965 7.856 4 U 9.139046E+07 0.00E+00 e 0 0 0
239 7.968 8.049 1 U 9.087900E+07 0.00E+00 e 0 351 377
240 7.860 8.048 1 U 1.079009E+07 0.00E+00 e 0 364 377
241 8.051 7.855 1 U 1.322597E+07 0.00E+00 e 0 377 364
242 8.286 8.085 4 U 9.551011E+06 0.00E+00 e 0 0 0
243 4.050 7.965 4 U 2.380916E+07 0.00E+00 e 0 0 0
244 3.797 7.966 4 U 8.137446E+06 0.00E+00 e 0 0 0
245 7.966 7.784 4 U 1.002590E+07 0.00E+00 e 0 0 0
246 3.921 7.889 4 U 3.299838E+06 0.00E+00 e 0 0 0
247 3.889 7.888 4 U 3.196030E+06 0.00E+00 e 0 0 0
248 3.920 7.856 4 U 1.030196E+07 0.00E+00 e 0 0 0
249 3.887 7.857 4 U 1.027886E+07 0.00E+00 e 0 0 0
250 4.159 7.782 4 U 1.227426E+07 0.00E+00 e 0 0 0
251 8.297 8.245 1 U 5.329955E+07 0.00E+00 e 0 125 107
252 8.293 8.187 1 U 2.688469E+07 0.00E+00 e 0 135 157
253 4.673 8.484 4 U 5.013392E+07 0.00E+00 e 0 0 0
254 4.658 8.442 4 U -4.992004E+06 0.00E+00 e 0 0 0
255 4.257 4.380 1 U 1.710844E+07 0.00E+00 e 0 305 304
256 4.380 4.255 4 U 2.099953E+07 0.00E+00 e 0 0 0
257 3.998 4.380 4 U 1.346623E+07 0.00E+00 e 0 0 0
258 3.918 4.382 4 U 9.631486E+06 0.00E+00 e 0 0 0
259 3.938 4.262 4 U 2.623436E+07 0.00E+00 e 0 0 0
260 3.899 4.263 4 U 1.863073E+07 0.00E+00 e 0 0 0
261 4.251 4.305 4 U 8.660653E+07 0.00E+00 e 0 0 0
262 4.313 4.249 4 U 6.516686E+07 0.00E+00 e 0 0 0
263 3.919 3.998 4 U 2.449425E+08 0.00E+00 e 0 0 0
264 4.000 3.921 4 U 2.885238E+08 0.00E+00 e 0 0 0
265 3.935 3.899 4 U 5.879827E+08 0.00E+00 e 0 0 0
266 4.529 3.934 1 U 8.144806E+06 0.00E+00 e 0 311 343
267 4.530 3.901 1 U 7.203632E+06 0.00E+00 e 0 311 344
268 4.378 3.998 4 U 4.222934E+07 0.00E+00 e 0 0 0
269 4.377 3.918 4 U 1.923190E+07 0.00E+00 e 0 0 0
270 3.981 4.025 4 U 2.497230E+08 0.00E+00 e 0 0 0
271 4.016 3.985 4 U 3.657285E+08 0.00E+00 e 0 0 0
272 3.899 3.932 4 U 6.180550E+08 0.00E+00 e 0 0 0
273 4.263 3.935 4 U 5.462590E+07 0.00E+00 e 0 0 0
274 4.261 3.900 4 U 4.967918E+07 0.00E+00 e 0 0 0
275 3.164 4.260 1 U 5.313234E+06 0.00E+00 e 0 225 204
276 3.134 4.261 1 U 3.853469E+06 0.00E+00 e 0 226 204
277 4.635 3.374 4 U 1.123237E+07 0.00E+00 e 0 0 0
278 4.633 3.172 4 U 7.506758E+06 0.00E+00 e 0 0 0
279 3.182 3.370 4 U 1.574864E+08 0.00E+00 e 0 0 0
280 3.159 8.137 4 U 2.369221E+07 0.00E+00 e 0 0 0
281 3.132 8.136 4 U 1.246702E+07 0.00E+00 e 0 0 0
282 3.372 3.173 4 U 7.878213E+07 0.00E+00 e 0 0 0
283 4.162 3.174 1 U 2.643858E+06 0.00E+00 e 0 365 400
284 4.164 3.367 1 U 2.842354E+06 0.00E+00 e 0 365 399
285 3.220 3.312 4 U 4.279662E+08 0.00E+00 e 0 0 0
286 3.308 3.222 4 U 5.546646E+08 0.00E+00 e 0 0 0
287 4.473 3.155 4 U 3.922758E+07 0.00E+00 e 0 0 0
288 4.472 3.134 4 U 3.381366E+07 0.00E+00 e 0 0 0
289 4.261 3.156 1 U 2.012740E+07 0.00E+00 e 0 204 225
290 4.260 3.133 1 U 1.648055E+07 0.00E+00 e 0 204 226
291 4.528 3.098 4 U 3.080413E+07 0.00E+00 e 0 0 0
292 4.530 3.043 4 U 4.017557E+07 0.00E+00 e 0 0 0
293 4.183 2.924 1 U 3.786257E+06 0.00E+00 e 0 87 120
294 4.182 2.868 1 U 3.822640E+06 0.00E+00 e 0 87 121
295 4.659 2.734 4 U 3.130310E+07 0.00E+00 e 0 0 0
296 4.660 2.806 4 U 1.716207E+07 0.00E+00 e 0 0 0
297 4.712 2.854 4 U -9.539258E+06 0.00E+00 e 0 0 0
298 4.712 2.921 4 U 3.364722E+07 0.00E+00 e 0 0 0
299 4.373 2.659 1 U 6.279920E+06 0.00E+00 e 0 148 150
300 4.376 2.570 1 U 4.128448E+06 0.00E+00 e 0 148 151
301 4.049 2.456 1 U 2.407640E+07 0.00E+00 e 0 334 338
302 4.374 2.080 1 U 4.496479E+07 0.00E+00 e 0 148 153
303 4.713 2.081 1 U 5.522974E+06 0.00E+00 e 0 119 153
304 4.248 2.487 1 U 5.780367E+06 0.00E+00 e 0 389 392
305 4.248 2.427 1 U 9.579477E+06 0.00E+00 e 0 389 393
306 4.050 2.115 1 U 1.774946E+07 0.00E+00 e 0 334 335
307 4.048 2.078 1 U 1.609093E+07 0.00E+00 e 0 334 336
308 4.300 2.345 4 U 1.292415E+07 0.00E+00 e 0 0 0
309 4.300 2.071 4 U -1.572448E+07 0.00E+00 e 0 0 0
310 4.302 1.991 4 U 3.038025E+07 0.00E+00 e 0 0 0
311 4.354 2.454 1 U -1.697566E+06 0.00E+00 e 0 76 80
312 2.086 8.136 1 U 7.513894E+07 0.00E+00 e 0 153 147
313 2.099 8.136 1 U 5.404324E+07 0.00E+00 e 0 77 75
314 2.008 8.135 1 U 2.134185E+07 0.00E+00 e 0 78 75
315 2.093 8.185 1 U 8.388383E+07 0.00E+00 e 0 165 157
316 2.090 8.300 4 U 1.363053E+07 0.00E+00 e 0 0 0
317 2.090 7.983 1 U 3.519382E+07 0.00E+00 e 0 390 388
318 2.043 7.982 1 U 3.237482E+07 0.00E+00 e 0 391 388
319 2.069 8.327 1 U 6.328518E+06 0.00E+00 e 0 31 29
320 1.994 8.326 1 U 1.011448E+07 0.00E+00 e 0 32 29
321 2.070 8.468 4 U 4.137380E+06 0.00E+00 e 0 0 0
322 1.997 8.467 4 U 3.353312E+06 0.00E+00 e 0 0 0
323 4.218 2.373 4 U 1.142992E+07 0.00E+00 e 0 0 0
324 4.218 2.413 4 U 1.287770E+07 0.00E+00 e 0 0 0
325 4.217 2.097 1 U 4.208266E+07 0.00E+00 e 0 158 165
326 4.361 2.102 1 U 2.963683E+07 0.00E+00 e 0 76 77
327 4.380 2.113 1 U 2.032888E+07 0.00E+00 e 0 304 335
328 4.379 2.081 1 U 4.398837E+07 0.00E+00 e 0 304 336
329 4.246 2.089 1 U 2.443266E+07 0.00E+00 e 0 389 390
330 4.246 2.044 1 U 1.787099E+07 0.00E+00 e 0 389 391
331 3.794 1.810 1 U 7.488898E+06 0.00E+00 e 0 323 324
332 4.473 1.812 1 U 7.073416E+06 0.00E+00 e 0 224 324
333 4.168 1.522 4 U 6.296954E+07 0.00E+00 e 0 0 0
334 3.798 1.520 1 U 9.536176E+06 0.00E+00 e 0 323 367
335 3.798 1.707 1 U 1.194400E+07 0.00E+00 e 0 323 366
336 4.170 1.706 4 U 4.968152E+07 0.00E+00 e 0 0 0
337 4.390 1.612 1 U 4.914306E+07 0.00E+00 e 0 426 431
338 4.383 1.181 1 U 5.149520E+07 0.00E+00 e 0 304 306
339 4.257 1.181 1 U 8.169898E+07 0.00E+00 e 0 305 306
340 1.823 7.782 1 U 1.541308E+07 0.00E+00 e 0 277 275
341 0.767 7.781 1 U 9.604248E+06 0.00E+00 e 0 281 275
342 1.220 8.146 1 U 2.435246E+07 0.00E+00 e 0 100 97
343 1.180 7.940 1 U 3.957073E+07 0.00E+00 e 0 306 303
344 1.808 7.904 1 U 4.309314E+07 0.00E+00 e 0 324 322
345 1.451 8.081 1 U 1.468326E+08 0.00E+00 e 0 214 212
346 1.455 8.130 1 U 1.109311E+08 0.00E+00 e 0 196 194
347 1.912 8.115 1 U 2.959737E+07 0.00E+00 e 0 88 86
348 1.853 8.216 1 U 2.812465E+07 0.00E+00 e 0 64 62
349 1.817 8.217 1 U 2.390699E+07 0.00E+00 e 0 65 62
350 0.914 8.113 1 U 1.795093E+07 0.00E+00 e 0 92 86
351 0.860 8.114 1 U 1.006513E+07 0.00E+00 e 0 89 86
352 1.740 8.071 1 U 4.743423E+07 0.00E+00 e 0 186 184
353 1.594 8.071 1 U 2.128837E+07 0.00E+00 e 0 187 184
354 1.623 7.992 1 U 2.463003E+07 0.00E+00 e 0 443 437
355 1.860 8.050 1 U 4.540821E+07 0.00E+00 e 0 384 377
356 1.723 8.140 1 U 4.106587E+07 0.00E+00 e 0 238 236
357 1.503 8.139 1 U 2.203053E+07 0.00E+00 e 0 239 236
358 1.766 7.965 1 U 5.094322E+07 0.00E+00 e 0 353 351
359 1.536 7.964 1 U 2.613236E+07 0.00E+00 e 0 354 351
360 1.696 8.086 1 U 1.493983E+08 0.00E+00 e 0 209 203
361 1.876 8.291 1 U 4.878630E+07 0.00E+00 e 0 141 135
362 1.678 8.216 1 U 3.280173E+07 0.00E+00 e 0 67 62
363 1.618 8.215 1 U 3.771091E+07 0.00E+00 e 0 68 62
364 1.855 8.245 1 U 2.063025E+07 0.00E+00 e 0 109 107
365 1.809 8.244 1 U 2.424958E+07 0.00E+00 e 0 110 107
366 1.856 8.370 4 U 1.152882E+07 0.00E+00 e 0 0 0
367 1.810 8.371 4 U 8.322375E+06 0.00E+00 e 0 0 0
368 1.415 8.370 4 U 1.993347E+06 0.00E+00 e 0 0 0
369 1.859 8.197 1 U 5.904488E+07 0.00E+00 e 0 173 171
370 1.789 8.175 1 U 1.752516E+07 0.00E+00 e 0 412 409
371 1.872 8.175 1 U 2.061292E+07 0.00E+00 e 0 411 409
372 1.855 8.077 1 U 3.536962E+07 0.00E+00 e 0 292 288
373 1.838 7.856 1 U 3.687403E+07 0.00E+00 e 0 255 249
374 1.812 7.888 1 U 3.842296E+07 0.00E+00 e 0 269 262
375 1.715 7.854 1 U 3.852804E+07 0.00E+00 e 0 366 364
376 1.523 7.853 1 U 4.407176E+07 0.00E+00 e 0 367 364
377 3.885 8.080 4 U 4.282254E+06 0.00E+00 e 0 0 0
378 3.921 8.080 4 U 4.398130E+06 0.00E+00 e 0 0 0
379 3.935 8.048 1 U 2.973769E+06 0.00E+00 e 0 343 377
380 3.901 8.048 1 U 3.332414E+06 0.00E+00 e 0 344 377
381 1.611 8.152 1 U 5.948555E+07 0.00E+00 e 0 431 425
382 1.621 8.212 1 U 3.814170E+07 0.00E+00 e 0 53 50
383 1.678 8.212 1 U 3.378304E+07 0.00E+00 e 0 52 50
384 1.329 7.782 1 U 5.799353E+06 0.00E+00 e 0 279 275
385 1.104 7.782 1 U 9.037255E+06 0.00E+00 e 0 280 275
386 1.410 7.903 1 U 1.332913E+07 0.00E+00 e 0 326 322
387 1.138 7.903 1 U 9.097912E+06 0.00E+00 e 0 327 322
388 1.502 8.115 1 U 1.753698E+07 0.00E+00 e 0 90 86
389 1.210 8.116 1 U 1.084736E+07 0.00E+00 e 0 91 86
390 1.452 8.165 4 U 4.831883E+07 0.00E+00 e 0 0 0
391 0.831 7.903 1 U 1.500404E+07 0.00E+00 e 0 328 322
392 0.811 7.903 1 U 8.076552E+06 0.00E+00 e 0 325 322
393 0.734 7.781 1 U 3.011659E+06 0.00E+00 e 0 278 275
394 1.427 7.854 1 U 6.324013E+06 0.00E+00 e 0 253 249
395 1.497 7.854 1 U 3.039762E+07 0.00E+00 e 0 252 249
396 1.731 7.964 1 U 5.968205E+07 0.00E+00 e 0 357 351
397 1.374 7.888 1 U 4.619310E+06 0.00E+00 e 0 267 262
398 1.455 7.888 1 U 8.129612E+06 0.00E+00 e 0 266 262
399 1.666 7.888 1 U 3.598738E+06 0.00E+00 e 0 264 262
400 1.687 7.855 1 U 2.893342E+07 0.00E+00 e 0 256 249
401 1.532 7.854 1 U 3.505726E+07 0.00E+00 e 0 370 364
402 1.641 7.991 1 U 1.045491E+07 0.00E+00 e 0 441 437
403 1.690 8.049 1 U 2.007393E+07 0.00E+00 e 0 379 377
404 1.523 8.049 1 U 2.166617E+07 0.00E+00 e 0 381 377
405 1.420 8.051 1 U 8.649744E+06 0.00E+00 e 0 382 377
406 1.691 8.077 4 U 1.422033E+08 0.00E+00 e 0 0 0
407 1.705 8.290 1 U 3.474214E+06 0.00E+00 e 0 137 135
408 1.595 8.152 1 U 3.650597E+07 0.00E+00 e 0 429 425
409 1.512 8.290 1 U 8.209834E+06 0.00E+00 e 0 138 135
410 3.886 1.845 1 U 6.856704E+06 0.00E+00 e 0 219 255
411 3.886 1.450 1 U 6.529720E+06 0.00E+00 e 0 219 214
412 3.922 1.845 1 U 4.354745E+06 0.00E+00 e 0 218 255
413 3.924 1.452 4 U 6.156728E+06 0.00E+00 e 0 0 0
414 4.103 1.324 1 U 5.291611E+06 0.00E+00 e 0 237 279
415 4.102 1.106 1 U 8.800151E+06 0.00E+00 e 0 237 280
416 4.101 1.824 1 U 5.737392E+06 0.00E+00 e 0 237 277
417 3.795 1.408 1 U 4.484476E+06 0.00E+00 e 0 323 326
418 3.795 1.146 1 U 6.036042E+06 0.00E+00 e 0 323 327
419 4.100 0.728 1 U 9.612635E+06 0.00E+00 e 0 237 278
420 4.100 0.765 1 U 5.876082E+06 0.00E+00 e 0 237 281
421 4.375 1.739 1 U 9.053458E+06 0.00E+00 e 0 148 186
422 4.376 8.197 4 U 4.116426E+07 0.00E+00 e 0 0 0
423 4.049 1.532 1 U 6.527024E+06 0.00E+00 e 0 334 367
424 4.374 1.699 1 U 9.963722E+06 0.00E+00 e 0 148 190
425 1.429 8.289 1 U 5.732684E+06 0.00E+00 e 0 142 135
426 1.690 8.243 1 U 4.232834E+06 0.00E+00 e 0 115 107
427 1.470 8.243 1 U 5.084358E+06 0.00E+00 e 0 112 107
428 1.416 8.244 1 U 4.832078E+06 0.00E+00 e 0 113 107
429 4.358 1.856 1 U 5.752216E+06 0.00E+00 e 0 76 109
430 4.359 1.810 1 U 3.083664E+06 0.00E+00 e 0 76 110
431 4.376 1.873 4 U 7.288524E+06 0.00E+00 e 0 0 0
432 2.088 8.371 4 U 3.314413E+06 0.00E+00 e 0 0 0
433 1.876 8.137 1 U 3.404742E+07 0.00E+00 e 0 141 147
434 1.706 8.135 4 U 5.488048E+07 0.00E+00 e 0 0 0
435 1.861 7.981 4 U 2.211833E+07 0.00E+00 e 0 0 0
436 1.521 7.981 4 U 1.547708E+07 0.00E+00 e 0 0 0
437 1.420 7.980 4 U 5.730180E+06 0.00E+00 e 0 0 0
438 1.525 8.197 4 U 1.503122E+07 0.00E+00 e 0 0 0
439 1.424 8.196 4 U 1.161640E+07 0.00E+00 e 0 0 0
440 1.686 8.196 4 U 1.504069E+07 0.00E+00 e 0 0 0
441 1.695 8.175 1 U 1.399599E+07 0.00E+00 e 0 413 409
442 1.219 8.245 4 U 1.003950E+07 0.00E+00 e 0 0 0
443 1.218 8.291 4 U 2.754886E+06 0.00E+00 e 0 0 0
444 1.853 8.453 4 U 9.122181E+06 0.00E+00 e 0 0 0
445 1.502 8.453 4 U 2.798086E+06 0.00E+00 e 0 0 0
446 1.424 8.453 4 U 2.974498E+06 0.00E+00 e 0 0 0
447 2.125 7.952 1 U 1.421918E+07 0.00E+00 e 0 335 341
448 2.085 7.953 1 U 1.449652E+07 0.00E+00 e 0 336 341
449 2.091 8.069 4 U 9.075118E+06 0.00E+00 e 0 0 0
450 1.450 7.972 4 U 1.160988E+07 0.00E+00 e 0 0 0
451 1.425 8.176 1 U 1.520948E+07 0.00E+00 e 0 414 409
452 1.605 8.210 4 U 2.515626E+07 0.00E+00 e 0 0 0
453 0.768 7.901 4 U 3.139798E+06 0.00E+00 e 0 0 0
454 0.768 8.080 4 U 3.199491E+06 0.00E+00 e 0 0 0
455 0.916 8.214 1 U 7.579136E+06 0.00E+00 e 0 54 50
456 0.859 8.214 1 U 6.667149E+06 0.00E+00 e 0 55 50
457 0.915 8.244 4 U 4.035980E+06 0.00E+00 e 0 0 0
458 0.927 8.071 4 U 1.660315E+07 0.00E+00 e 0 0 0
459 0.874 8.071 4 U 1.771168E+07 0.00E+00 e 0 0 0
460 0.927 8.081 4 U 2.111760E+07 0.00E+00 e 0 0 0
461 0.876 8.081 4 U 2.347876E+07 0.00E+00 e 0 0 0
462 0.861 8.138 4 U 1.865075E+07 0.00E+00 e 0 0 0
463 0.912 8.139 4 U 2.146182E+07 0.00E+00 e 0 0 0
464 0.834 7.966 4 U 2.822362E+07 0.00E+00 e 0 356 0
465 0.866 7.967 1 U 2.109891E+07 0.00E+00 e 0 355 351
466 0.795 7.966 4 U 7.404645E+06 0.00E+00 e 0 0 0
467 0.837 7.966 4 U 2.822330E+07 0.00E+00 e 0 0 0
468 0.913 7.995 1 U 5.772332E+06 0.00E+00 e 0 439 437
469 0.872 7.994 1 U 7.662707E+06 0.00E+00 e 0 440 437
470 0.913 8.157 1 U 2.249237E+07 0.00E+00 e 0 427 425
471 0.866 8.158 1 U 1.448989E+07 0.00E+00 e 0 428 425
472 0.834 8.050 4 U 6.870946E+06 0.00E+00 e 0 0 0
473 0.912 8.052 4 U 5.485906E+06 0.00E+00 e 0 0 0
474 0.872 8.052 4 U 9.442786E+06 0.00E+00 e 0 0 0
475 0.914 7.971 4 U 8.940258E+06 0.00E+00 e 0 0 0
476 0.903 7.855 4 U 4.649441E+06 0.00E+00 e 0 0 0
477 0.871 7.855 4 U 4.787854E+06 0.00E+00 e 0 0 0
478 0.834 8.081 4 U 4.105066E+06 0.00E+00 e 0 0 0
479 0.864 7.902 4 U 4.229927E+06 0.00E+00 e 0 0 0
480 0.840 8.155 1 U 5.101854E+06 0.00E+00 e 0 368 425
481 0.921 7.204 1 U 2.268797E+07 0.00E+00 e 0 205 229
482 0.920 7.280 4 U 1.233552E+07 0.00E+00 e 0 0 0
483 0.921 7.227 4 U 7.646520E+06 0.00E+00 e 0 0 0
484 0.915 7.091 4 U 5.940574E+06 0.00E+00 e 0 0 0
485 0.915 7.342 4 U 5.886427E+06 0.00E+00 e 0 0 0
486 0.869 7.229 4 U 1.539284E+07 0.00E+00 e 0 0 0
487 0.868 7.341 4 U 6.622824E+06 0.00E+00 e 0 0 0
488 0.868 7.281 4 U 2.462194E+07 0.00E+00 e 0 0 0
489 0.867 7.091 1 U 7.580172E+06 0.00E+00 e 0 355 315
490 0.869 7.204 1 U 2.674315E+07 0.00E+00 e 0 206 229
491 0.839 7.342 4 U 2.050321E+07 0.00E+00 e 0 0 0
492 0.837 7.091 1 U 2.151549E+07 0.00E+00 e 0 356 315
493 0.832 7.281 4 U 1.894745E+07 0.00E+00 e 0 0 0
494 0.832 7.230 4 U 1.354917E+07 0.00E+00 e 0 0 0
495 0.808 7.090 4 U 1.248598E+07 0.00E+00 e 0 325 0
496 0.796 7.342 4 U 8.269050E+06 0.00E+00 e 0 0 0
497 0.768 7.281 1 U 1.289121E+07 0.00E+00 e 0 281 230
498 0.768 7.229 4 U 8.334362E+06 0.00E+00 e 0 0 0
499 0.768 7.206 4 U 1.145914E+07 0.00E+00 e 0 0 0
500 0.731 7.281 1 U 1.478370E+07 0.00E+00 e 0 278 230
501 0.730 7.230 4 U 8.402052E+06 0.00E+00 e 0 0 0
502 0.730 7.206 4 U 1.238687E+07 0.00E+00 e 0 0 0
503 0.831 7.205 1 U 1.793766E+07 0.00E+00 e 0 328 229
504 1.105 7.280 1 U 2.589320E+06 0.00E+00 e 0 280 230
505 1.141 7.091 4 U 3.719982E+06 0.00E+00 e 0 0 0
506 1.179 7.091 4 U 4.434138E+06 0.00E+00 e 0 0 0
507 1.523 7.344 4 U 5.527273E+06 0.00E+00 e 0 0 0
508 1.827 7.233 4 U 3.140805E+06 0.00E+00 e 0 0 0
509 1.827 7.209 4 U 4.181620E+06 0.00E+00 e 0 0 0
510 1.821 7.282 4 U 3.326146E+06 0.00E+00 e 0 0 0
511 1.816 7.092 4 U 4.037198E+06 0.00E+00 e 0 0 0
512 1.805 7.208 4 U 4.100409E+06 0.00E+00 e 0 0 0
513 1.695 7.281 4 U 6.898620E+06 0.00E+00 e 0 0 0
514 1.693 7.228 4 U 4.200412E+06 0.00E+00 e 0 0 0
515 1.694 7.207 4 U 1.492917E+07 0.00E+00 e 0 0 0
516 1.695 7.092 4 U 4.716196E+06 0.00E+00 e 0 0 0
517 1.520 7.091 4 U 4.189000E+06 0.00E+00 e 0 0 0
518 1.454 7.281 4 U 5.326195E+06 0.00E+00 e 0 0 0
519 1.453 7.229 4 U 3.436151E+06 0.00E+00 e 0 0 0
520 1.453 7.207 4 U 7.711534E+06 0.00E+00 e 0 0 0
521 1.452 7.091 4 U 5.175381E+06 0.00E+00 e 0 0 0
522 1.413 7.090 1 U 4.641772E+06 0.00E+00 e 0 326 315
523 1.697 6.808 4 U 5.438000E+06 0.00E+00 e 0 0 0
524 1.518 6.807 4 U 3.618253E+06 0.00E+00 e 0 0 0
525 1.454 6.807 4 U 5.131586E+06 0.00E+00 e 0 0 0
526 1.420 6.808 4 U 3.150692E+06 0.00E+00 e 0 0 0
527 1.696 7.343 4 U 2.649731E+06 0.00E+00 e 0 0 0
528 3.937 7.096 4 U 3.056933E+06 0.00E+00 e 0 0 0
529 1.181 6.806 4 U 2.557026E+06 0.00E+00 e 0 0 0
530 0.914 6.807 4 U 6.236584E+06 0.00E+00 e 0 0 0
531 0.869 6.807 1 U 8.579181E+06 0.00E+00 e 0 355 316
532 0.838 6.807 1 U 2.591772E+07 0.00E+00 e 0 356 316
533 0.810 6.806 1 U 1.201685E+07 0.00E+00 e 0 325 316
534 2.413 6.832 4 U 3.747177E+06 0.00E+00 e 0 0 0
535 2.367 6.831 4 U 3.904082E+06 0.00E+00 e 0 0 0
536 2.097 7.344 4 U 7.288496E+06 0.00E+00 e 0 0 0
537 2.046 7.343 4 U 5.073267E+06 0.00E+00 e 0 0 0
538 4.261 6.809 4 U 2.706622E+06 0.00E+00 e 0 0 0
539 4.262 7.235 4 U 2.896500E+06 0.00E+00 e 0 0 0
540 8.128 7.344 4 U 9.363647E+06 0.00E+00 e 0 0 0
541 8.378 7.090 4 U 1.471272E+07 0.00E+00 e 0 0 0
542 7.905 7.093 4 U 8.182010E+06 0.00E+00 e 0 0 0
543 7.970 7.208 4 U 1.229930E+07 0.00E+00 e 0 0 0
544 8.137 7.208 4 U 9.352233E+06 0.00E+00 e 0 0 0
545 7.969 7.280 4 U 3.442323E+06 0.00E+00 e 0 0 0
546 7.097 8.382 4 U 1.120082E+07 0.00E+00 e 0 0 0
547 7.342 8.124 1 U 4.785033E+06 0.00E+00 e 0 401 397
548 7.097 7.904 4 U 6.415176E+06 0.00E+00 e 0 0 0
549 3.158 8.086 4 U 4.697979E+06 0.00E+00 e 0 0 0
550 3.132 8.086 4 U 3.234873E+06 0.00E+00 e 0 0 0
551 3.006 8.290 1 U 2.284922E+06 0.00E+00 e 0 139 135
552 3.000 8.185 1 U 3.012417E+06 0.00E+00 e 0 415 409
553 3.001 8.144 4 U 3.030684E+06 0.00E+00 e 0 0 0
554 2.998 7.864 4 U 2.169999E+06 0.00E+00 e 0 0 0
555 3.002 7.976 4 U 2.468298E+06 0.00E+00 e 0 0 0
556 1.693 7.530 4 U 2.831543E+06 0.00E+00 e 0 0 0
557 2.456 4.050 4 U 1.420621E+07 0.00E+00 e 0 0 0
558 2.428 4.240 4 U 4.358016E+06 0.00E+00 e 0 0 0
559 2.412 4.225 4 U 3.637802E+06 0.00E+00 e 0 0 0
560 2.411 4.218 4 U 3.691135E+06 0.00E+00 e 0 0 0
561 2.125 4.358 4 U 4.557672E+06 0.00E+00 e 0 0 0
562 2.122 4.053 4 U 9.547841E+06 0.00E+00 e 0 0 0
563 2.104 4.359 4 U 3.610430E+06 0.00E+00 e 0 0 0
564 2.096 4.233 4 U 1.858448E+07 0.00E+00 e 0 0 0
565 2.094 4.303 4 U 8.216988E+06 0.00E+00 e 0 0 0
566 2.094 4.248 4 U 1.365460E+07 0.00E+00 e 0 0 0
567 2.094 4.186 4 U 5.859066E+06 0.00E+00 e 0 0 0
568 2.092 4.178 4 U 6.352538E+06 0.00E+00 e 0 0 0
569 2.092 3.998 4 U 3.868833E+06 0.00E+00 e 0 0 0
570 2.090 4.158 4 U 4.356071E+06 0.00E+00 e 0 0 0
571 2.091 3.931 4 U 3.565012E+06 0.00E+00 e 0 0 0
572 2.085 4.386 4 U 1.007424E+07 0.00E+00 e 0 0 0
573 2.086 4.052 4 U 1.078884E+07 0.00E+00 e 0 0 0
574 2.074 4.320 4 U 5.357760E+06 0.00E+00 e 0 0 0
575 2.057 4.304 4 U 6.722116E+06 0.00E+00 e 0 0 0
576 2.042 4.256 4 U 8.899044E+06 0.00E+00 e 0 0 0
577 2.008 4.374 4 U 4.692078E+06 0.00E+00 e 0 0 0
578 2.007 4.319 4 U 6.473242E+06 0.00E+00 e 0 0 0
579 1.976 4.319 4 U 4.012934E+06 0.00E+00 e 0 0 0
580 1.884 4.290 4 U 7.914329E+06 0.00E+00 e 0 0 0
581 1.869 4.304 4 U 6.674042E+06 0.00E+00 e 0 0 0
582 1.864 4.261 4 U 1.734454E+07 0.00E+00 e 0 0 0
583 1.863 4.176 4 U 3.674987E+07 0.00E+00 e 0 0 0
584 1.860 4.219 4 U 2.398622E+07 0.00E+00 e 0 0 0
585 1.858 4.225 4 U 2.424215E+07 0.00E+00 e 0 0 0
586 1.856 4.291 4 U 6.394773E+06 0.00E+00 e 0 0 0
587 1.855 3.929 4 U 6.384458E+06 0.00E+00 e 0 0 0
588 1.848 4.167 4 U 3.858226E+07 0.00E+00 e 0 0 0
589 1.842 3.887 4 U 6.140146E+06 0.00E+00 e 0 0 0
590 1.841 4.111 4 U 4.474738E+06 0.00E+00 e 0 0 0
591 1.839 3.856 4 U 3.582285E+06 0.00E+00 e 0 0 0
592 1.828 4.097 4 U 4.321344E+06 0.00E+00 e 0 0 0
593 1.811 3.805 4 U 1.032278E+07 0.00E+00 e 0 0 0
594 1.817 4.031 4 U 3.414776E+06 0.00E+00 e 0 0 0
595 1.775 4.175 4 U 7.401234E+06 0.00E+00 e 0 0 0
596 1.757 4.148 4 U 8.705243E+06 0.00E+00 e 0 0 0
597 1.751 4.050 4 U 6.556512E+06 0.00E+00 e 0 0 0
598 1.733 4.150 4 U 1.013961E+07 0.00E+00 e 0 0 0
599 1.720 4.085 4 U 6.461508E+06 0.00E+00 e 0 0 0
600 1.716 4.086 4 U 6.445948E+06 0.00E+00 e 0 0 0
601 1.709 4.112 4 U 5.744633E+06 0.00E+00 e 0 0 0
602 1.702 3.929 4 U 4.576668E+06 0.00E+00 e 0 0 0
603 1.701 3.888 4 U 3.723428E+06 0.00E+00 e 0 0 0
604 1.702 3.795 4 U 6.278386E+06 0.00E+00 e 0 0 0
605 1.699 4.160 4 U 1.890211E+07 0.00E+00 e 0 0 0
606 1.696 4.181 4 U 2.203980E+07 0.00E+00 e 0 0 0
607 1.693 4.242 4 U 2.060594E+07 0.00E+00 e 0 0 0
608 1.691 4.273 4 U 1.534137E+07 0.00E+00 e 0 0 0
609 1.685 4.315 4 U 4.795023E+06 0.00E+00 e 0 0 0
610 1.625 4.317 4 U 7.928917E+06 0.00E+00 e 0 0 0
611 1.621 4.174 4 U 7.684028E+06 0.00E+00 e 0 0 0
612 1.611 4.375 4 U 6.617868E+06 0.00E+00 e 0 0 0
613 1.612 4.289 4 U 1.102792E+07 0.00E+00 e 0 0 0
614 1.598 4.253 4 U 6.757227E+06 0.00E+00 e 0 0 0
615 1.594 4.272 4 U 6.044371E+06 0.00E+00 e 0 0 0
616 1.579 4.251 4 U 5.936208E+06 0.00E+00 e 0 0 0
617 1.525 4.052 4 U 3.917342E+06 0.00E+00 e 0 0 0
618 1.523 4.168 4 U 2.439939E+07 0.00E+00 e 0 0 0
619 1.519 3.797 4 U 6.891003E+06 0.00E+00 e 0 0 0
620 1.507 4.091 4 U 9.815700E+06 0.00E+00 e 0 0 0
621 1.454 4.270 4 U 4.064722E+07 0.00E+00 e 0 0 0
622 1.449 3.941 4 U 3.643824E+06 0.00E+00 e 0 0 0
623 1.449 3.925 4 U 6.313832E+06 0.00E+00 e 0 0 0
624 1.448 4.186 4 U 4.492330E+07 0.00E+00 e 0 0 0
625 1.448 3.886 4 U 6.305812E+06 0.00E+00 e 0 0 0
626 1.426 4.276 4 U 7.314940E+06 0.00E+00 e 0 0 0
627 1.412 3.799 4 U 4.839121E+06 0.00E+00 e 0 0 0
628 1.405 4.289 4 U 4.997756E+06 0.00E+00 e 0 0 0
629 1.376 4.249 4 U 4.287048E+06 0.00E+00 e 0 0 0
630 1.333 4.099 4 U 3.611595E+06 0.00E+00 e 0 0 0
631 1.331 4.168 4 U 3.578843E+06 0.00E+00 e 0 0 0
632 1.221 4.312 4 U 7.877442E+06 0.00E+00 e 0 0 0
633 1.219 4.241 4 U 5.337424E+07 0.00E+00 e 0 0 0
634 1.216 4.181 4 U 5.206556E+06 0.00E+00 e 0 0 0
635 1.205 4.195 4 U 4.235522E+06 0.00E+00 e 0 0 0
636 1.180 4.381 4 U 6.577136E+06 0.00E+00 e 0 0 0
637 1.181 4.255 4 U 2.555473E+07 0.00E+00 e 0 0 0
638 1.180 4.168 4 U 1.156200E+07 0.00E+00 e 0 0 0
639 1.178 4.197 4 U 4.727851E+06 0.00E+00 e 0 0 0
640 1.143 3.796 4 U 7.548962E+06 0.00E+00 e 0 0 0
641 1.107 4.168 4 U 4.075698E+06 0.00E+00 e 0 0 0
642 1.108 4.100 4 U 6.500595E+06 0.00E+00 e 0 0 0
643 0.926 4.258 4 U 1.516454E+07 0.00E+00 e 0 0 0
644 0.921 4.221 4 U 4.630026E+06 0.00E+00 e 0 0 0
645 0.918 4.303 4 U 4.187289E+06 0.00E+00 e 0 0 0
646 0.915 4.183 4 U 2.059732E+07 0.00E+00 e 0 0 0
647 0.908 4.051 4 U 4.282174E+06 0.00E+00 e 0 0 0
648 0.899 4.108 4 U 4.377723E+06 0.00E+00 e 0 0 0
649 0.900 4.090 4 U 4.162826E+06 0.00E+00 e 0 0 0
650 0.876 4.257 4 U 2.167693E+07 0.00E+00 e 0 0 0
651 0.872 4.171 4 U 1.290415E+07 0.00E+00 e 0 0 0
652 0.870 4.050 4 U 1.191944E+07 0.00E+00 e 0 0 0
653 0.864 4.385 4 U 5.678296E+06 0.00E+00 e 0 0 0
654 0.866 4.319 4 U 5.796777E+06 0.00E+00 e 0 0 0
655 0.863 4.290 4 U 7.460140E+06 0.00E+00 e 0 0 0
656 0.862 3.792 4 U 4.303686E+06 0.00E+00 e 0 0 0
657 0.855 4.101 4 U 2.575577E+07 0.00E+00 e 0 0 0
658 0.846 4.258 4 U 4.205502E+06 0.00E+00 e 0 0 0
659 0.845 4.242 4 U 3.828891E+06 0.00E+00 e 0 0 0
660 0.837 4.050 4 U 6.281895E+06 0.00E+00 e 0 0 0
661 0.835 4.165 4 U 3.308273E+07 0.00E+00 e 0 0 0
662 0.830 3.796 4 U 3.565080E+07 0.00E+00 e 0 0 0
663 0.828 4.257 4 U 3.601305E+06 0.00E+00 e 0 0 0
664 0.796 4.164 4 U 2.426313E+07 0.00E+00 e 0 0 0
665 0.768 4.167 4 U 2.213850E+07 0.00E+00 e 0 0 0
666 0.735 4.168 4 U 7.460958E+06 0.00E+00 e 0 0 0
667 0.732 4.104 4 U 4.726341E+06 0.00E+00 e 0 0 0
668 0.731 4.091 4 U 4.326996E+06 0.00E+00 e 0 0 0
669 0.728 4.050 4 U 5.273075E+06 0.00E+00 e 0 0 0
670 1.498 3.797 4 U 4.725050E+06 0.00E+00 e 0 0 0
671 1.622 4.271 4 U 7.171392E+06 0.00E+00 e 0 0 0
672 1.515 3.929 4 U 3.157514E+06 0.00E+00 e 0 0 0
673 1.615 3.361 4 U 6.680756E+06 0.00E+00 e 0 0 0
674 1.615 3.388 4 U 3.762138E+06 0.00E+00 e 0 0 0
675 0.910 3.364 1 U 9.721736E+06 0.00E+00 e 0 427 399
676 0.909 3.389 4 U 4.717951E+06 0.00E+00 e 0 0 0
677 0.867 3.362 1 U 3.171020E+06 0.00E+00 e 0 428 399
678 1.617 3.216 4 U 2.415055E+07 0.00E+00 e 0 0 0
679 1.661 3.216 4 U 1.090912E+07 0.00E+00 e 0 0 0
680 1.837 3.215 4 U 6.522314E+06 0.00E+00 e 0 0 0
681 0.922 3.149 1 U 1.100231E+07 0.00E+00 e 0 205 225
682 1.452 3.150 4 U 3.431635E+06 0.00E+00 e 0 0 0
683 1.731 3.151 4 U 2.521939E+06 0.00E+00 e 0 0 0
684 1.860 2.455 1 U 3.929658E+06 0.00E+00 e 0 384 338
685 1.518 2.457 1 U 4.536906E+06 0.00E+00 e 0 381 338
686 0.909 2.457 1 U 1.138238E+07 0.00E+00 e 0 439 338
687 0.866 2.457 1 U 1.127246E+07 0.00E+00 e 0 440 338
688 0.730 2.456 1 U 3.916978E+06 0.00E+00 e 0 278 338
689 0.831 2.455 4 U 4.937086E+06 0.00E+00 e 0 0 0
690 2.456 1.522 4 U 4.319209E+06 0.00E+00 e 0 0 0
691 2.456 0.726 4 U 3.833341E+06 0.00E+00 e 0 0 0
692 2.086 0.728 4 U 4.177850E+06 0.00E+00 e 0 0 0
693 4.048 0.729 4 U 8.826685E+06 0.00E+00 e 0 0 0
694 3.309 7.296 1 U 3.128784E+06 0.00E+00 e 0 21 23
695 3.222 7.296 1 U 2.322958E+06 0.00E+00 e 0 22 23
696 7.294 8.627 1 U 9.434958E+06 0.00E+00 e 0 23 24
697 7.342 8.642 1 U 2.724491E+07 0.00E+00 e 0 401 402
698 3.230 7.236 1 U 7.080112E+06 0.00E+00 e 0 71 66
699 2.128 7.984 1 U 1.662265E+07 0.00E+00 e 0 335 333
700 2.086 7.982 1 U 3.463606E+07 0.00E+00 e 0 336 333
701 2.455 7.983 1 U 1.402570E+07 0.00E+00 e 0 338 333
702 2.457 8.050 4 U 3.238335E+06 0.00E+00 e 0 0 0
703 2.455 7.952 1 U 6.968262E+06 0.00E+00 e 0 338 341
704 2.087 8.050 4 U 5.216940E+06 0.00E+00 e 0 0 0
705 2.095 8.198 4 U 6.944942E+07 0.00E+00 e 0 0 0
706 2.419 8.197 4 U 1.039082E+07 0.00E+00 e 0 0 0
707 2.365 8.197 4 U 7.806586E+06 0.00E+00 e 0 0 0
708 1.840 7.888 4 U 2.830108E+07 0.00E+00 e 0 0 0
709 6.801 0.839 4 U 1.722124E+07 0.00E+00 e 0 0 0
710 6.800 0.798 4 U 1.268315E+07 0.00E+00 e 0 0 0
711 6.801 0.865 4 U 7.874884E+06 0.00E+00 e 0 0 0
712 7.096 0.918 4 U 5.353033E+06 0.00E+00 e 0 0 0
713 7.096 0.835 4 U 1.603808E+07 0.00E+00 e 0 0 0
714 7.096 0.812 4 U 1.014824E+07 0.00E+00 e 0 0 0
715 7.093 0.865 4 U 7.591754E+06 0.00E+00 e 0 0 0
716 7.341 0.871 4 U 6.482262E+06 0.00E+00 e 0 0 0
717 7.340 0.840 4 U 1.058560E+07 0.00E+00 e 0 0 0
718 7.341 0.795 4 U 4.360281E+06 0.00E+00 e 0 0 0
719 7.287 0.919 4 U 9.600314E+06 0.00E+00 e 0 0 0
720 7.281 0.767 4 U 8.577698E+06 0.00E+00 e 0 0 0
721 7.281 0.729 4 U 1.101652E+07 0.00E+00 e 0 0 0
722 7.280 0.868 4 U 1.849113E+07 0.00E+00 e 0 0 0
# 723 7.239 0.924 4 U 5.168897E+06 0.00E+00 e 0 0 0
724 7.236 0.868 4 U 1.151678E+07 0.00E+00 e 0 0 0
725 7.235 0.768 4 U 5.874223E+06 0.00E+00 e 0 0 0
726 7.236 0.727 4 U 5.479498E+06 0.00E+00 e 0 0 0
727 7.234 0.831 4 U 1.022445E+07 0.00E+00 e 0 0 0
728 7.203 0.924 4 U 2.038808E+07 0.00E+00 e 0 0 0
729 7.204 0.869 4 U 2.070041E+07 0.00E+00 e 0 0 0
730 7.202 0.765 4 U 6.603064E+06 0.00E+00 e 0 0 0
731 7.202 0.729 4 U 6.937528E+06 0.00E+00 e 0 0 0
732 7.203 0.906 4 U 1.072706E+07 0.00E+00 e 0 0 0
# 733 7.205 0.850 4 U 2.176906E+07 0.00E+00 e 0 0 0
734 7.205 0.838 4 U 1.403337E+07 0.00E+00 e 0 0 0
735 7.206 0.812 4 U 7.903650E+06 0.00E+00 e 0 0 0
736 7.280 0.813 4 U 7.761772E+06 0.00E+00 e 0 0 0
737 7.279 0.837 4 U 1.452180E+07 0.00E+00 e 0 0 0
738 7.280 0.851 4 U 1.547003E+07 0.00E+00 e 0 0 0
739 8.451 8.080 1 U 4.982486E+06 0.00E+00 e 0 296 288
740 7.785 0.765 4 U 1.102707E+07 0.00E+00 e 0 0 0
741 7.784 1.109 4 U 7.359245E+06 0.00E+00 e 0 0 0
742 7.906 0.825 4 U 1.562489E+07 0.00E+00 e 0 0 0
743 7.857 0.836 4 U 1.306685E+07 0.00E+00 e 0 0 0
744 7.858 0.798 4 U 1.033068E+07 0.00E+00 e 0 0 0
745 8.149 1.220 4 U 2.220957E+07 0.00E+00 e 0 0 0
746 8.247 1.223 4 U 9.359494E+06 0.00E+00 e 0 0 0
747 8.379 1.180 4 U 9.321702E+06 0.00E+00 e 0 0 0
748 7.942 1.180 4 U 3.674696E+07 0.00E+00 e 0 0 0
749 7.905 1.147 4 U 6.773206E+06 0.00E+00 e 0 0 0
750 7.904 1.175 4 U 8.563282E+06 0.00E+00 e 0 0 0
751 7.968 0.865 4 U 2.035448E+07 0.00E+00 e 0 0 0
752 7.968 0.806 4 U 9.112019E+06 0.00E+00 e 0 0 0
753 7.967 0.830 4 U 2.440249E+07 0.00E+00 e 0 0 0
754 7.202 1.697 4 U 1.052168E+07 0.00E+00 e 0 0 0
755 7.203 1.453 4 U 4.793290E+06 0.00E+00 e 0 0 0
756 4.159 7.982 4 U 3.194183E+07 0.00E+00 e 0 0 0
757 4.160 8.124 4 U 1.780142E+07 0.00E+00 e 0 0 0
758 0.810 7.280 4 U 7.757934E+06 0.00E+00 e 0 0 0
759 0.809 7.230 4 U 5.316839E+06 0.00E+00 e 0 0 0
760 0.810 7.204 1 U 8.920954E+06 0.00E+00 e 0 325 229
761 0.922 3.009 1 U 6.018042E+06 0.00E+00 e 0 205 174
762 0.912 3.191 1 U 8.050739E+06 0.00E+00 e 0 439 400
763 0.868 3.191 1 U 3.624248E+06 0.00E+00 e 0 428 400
764 0.873 3.148 4 U 7.146536E+06 0.00E+00 e 0 0 0
765 0.872 3.007 4 U 5.473712E+06 0.00E+00 e 0 0 0
766 2.089 2.922 1 U 7.982141E+06 0.00E+00 e 0 153 120
767 2.089 2.863 1 U 4.631398E+06 0.00E+00 e 0 153 121
768 2.089 3.013 1 U 6.625821E+06 0.00E+00 e 0 390 380
769 1.689 2.456 1 U 1.191217E+07 0.00E+00 e 0 379 338
770 3.940 7.965 4 U 2.919370E+07 0.00E+00 e 0 0 0
771 3.899 7.967 4 U 2.584534E+07 0.00E+00 e 0 0 0
772 1.765 7.854 1 U 6.879068E+06 0.00E+00 e 0 353 364
773 1.716 8.049 1 U 1.470498E+07 0.00E+00 e 0 366 377
774 1.534 8.049 1 U 2.025571E+07 0.00E+00 e 0 367 377
775 0.837 7.857 1 U 1.416367E+07 0.00E+00 e 0 368 364
776 0.796 7.856 1 U 1.020264E+07 0.00E+00 e 0 369 364
777 0.910 7.994 4 U 5.727897E+06 0.00E+00 e 0 0 0
778 0.867 7.993 4 U 9.222250E+06 0.00E+00 e 0 0 0
779 3.375 1.615 1 U 3.680884E+06 0.00E+00 e 0 399 431
780 4.050 0.836 1 U 1.072584E+07 0.00E+00 e 0 334 368
781 4.050 0.872 4 U 2.081756E+07 0.00E+00 e 0 0 0
782 4.046 1.717 1 U 7.013710E+06 0.00E+00 e 0 334 366
783 1.403 8.176 1 U 1.020390E+07 0.00E+00 e 0 417 409
784 1.678 8.175 1 U 1.077217E+07 0.00E+00 e 0 416 409
785 1.217 8.369 1 U 3.218029E+06 0.00E+00 e 0 100 118
786 0.840 7.280 1 U 1.861528E+07 0.00E+00 e 0 368 230
787 0.838 7.230 1 U 1.278579E+07 0.00E+00 e 0 368 227
;
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' 6009.62 Hz . . . 4.78 . . 31112 1
2 . . H 1 H . 'not observed' 6009.62 Hz . . . 4.78 . . 31112 1
stop_
save_