data_52452
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52452
_Entry.Title
;
Assignment of the Lassa virus glycoprotein 2 transmembrane domain G429P mutant in the postfusion state
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-05-10
_Entry.Accession_date 2024-05-10
_Entry.Last_release_date 2024-05-13
_Entry.Original_release_date 2024-05-13
_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
_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 Patrick Keating . M. . 0000-0003-1069-0079 52452
2 Jinwoo Lee . . . 0000-0002-1433-2810 52452
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52452
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 76 52452
'15N chemical shifts' 36 52452
'1H chemical shifts' 36 52452
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 . . 2024-10-31 2024-05-10 update BMRB 'update entry citation' 52452
1 . . 2024-07-19 2024-05-10 original author 'original release' 52452
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 52449 'Lassa virus glycoprotein 2 transmembrane domain in the prefusion state' 52452
BMRB 52450 'Lassa virus glycoprotein 2 transmembrane domain in the postfusion state' 52452
BMRB 52451 'Lassa virus glycoprotein 2 transmembrane domain G429P mutant in the prefusion state' 52452
BMRB 52453 'Lassa virus glycoprotein 2 transmembrane domain D432P mutant in the prefusion state' 52452
BMRB 52454 'Lassa virus glycoprotein 2 transmembrane domain D432P mutant in the postfusion state' 52452
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52452
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 38916786
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Assignment of the Lassa virus transmembrane domain in the prefusion and postfusion states in detergent micelles
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biomol. NMR Assign.'
_Citation.Journal_name_full .
_Citation.Journal_volume 18
_Citation.Journal_issue 2
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 165
_Citation.Page_last 169
_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 Patrick Keating . M. . . 52452 1
2 Jinwoo Lee . . . . 52452 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'Lassa virus; transmembrane domain; glycoprotein; prefusion; postfusion' 52452 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52452
_Assembly.ID 1
_Assembly.Name G429P
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_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 G429P 1 $entity_1 . . yes native no no . . . 52452 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52452
_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 .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GSGKTPLPLVDLFVFSTSFY
LISIFLHLVKIPTHRHIVGK
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 40
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation G429P
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 yes UNP P08669 . . . . . . . . . . . . . . . . 52452 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'single point mutant of the transmembrane domain of the viral fusion protein' 52452 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 422 GLY . 52452 1
2 423 SER . 52452 1
3 424 GLY . 52452 1
4 425 LYS . 52452 1
5 426 THR . 52452 1
6 427 PRO . 52452 1
7 428 LEU . 52452 1
8 429 PRO . 52452 1
9 430 LEU . 52452 1
10 431 VAL . 52452 1
11 432 ASP . 52452 1
12 433 LEU . 52452 1
13 434 PHE . 52452 1
14 435 VAL . 52452 1
15 436 PHE . 52452 1
16 437 SER . 52452 1
17 438 THR . 52452 1
18 439 SER . 52452 1
19 440 PHE . 52452 1
20 441 TYR . 52452 1
21 442 LEU . 52452 1
22 443 ILE . 52452 1
23 444 SER . 52452 1
24 445 ILE . 52452 1
25 446 PHE . 52452 1
26 447 LEU . 52452 1
27 448 HIS . 52452 1
28 449 LEU . 52452 1
29 450 VAL . 52452 1
30 451 LYS . 52452 1
31 452 ILE . 52452 1
32 453 PRO . 52452 1
33 454 THR . 52452 1
34 455 HIS . 52452 1
35 456 ARG . 52452 1
36 457 HIS . 52452 1
37 458 ILE . 52452 1
38 459 VAL . 52452 1
39 460 GLY . 52452 1
40 461 LYS . 52452 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. GLY 1 1 52452 1
. SER 2 2 52452 1
. GLY 3 3 52452 1
. LYS 4 4 52452 1
. THR 5 5 52452 1
. PRO 6 6 52452 1
. LEU 7 7 52452 1
. PRO 8 8 52452 1
. LEU 9 9 52452 1
. VAL 10 10 52452 1
. ASP 11 11 52452 1
. LEU 12 12 52452 1
. PHE 13 13 52452 1
. VAL 14 14 52452 1
. PHE 15 15 52452 1
. SER 16 16 52452 1
. THR 17 17 52452 1
. SER 18 18 52452 1
. PHE 19 19 52452 1
. TYR 20 20 52452 1
. LEU 21 21 52452 1
. ILE 22 22 52452 1
. SER 23 23 52452 1
. ILE 24 24 52452 1
. PHE 25 25 52452 1
. LEU 26 26 52452 1
. HIS 27 27 52452 1
. LEU 28 28 52452 1
. VAL 29 29 52452 1
. LYS 30 30 52452 1
. ILE 31 31 52452 1
. PRO 32 32 52452 1
. THR 33 33 52452 1
. HIS 34 34 52452 1
. ARG 35 35 52452 1
. HIS 36 36 52452 1
. ILE 37 37 52452 1
. VAL 38 38 52452 1
. GLY 39 39 52452 1
. LYS 40 40 52452 1
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 52452
_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 . 3052310 organism . 'Lassa mammarenavirus' 'Mammarenavirus lassaense' . . Viruses . Mammarenavirus lassaense . . . . . . . . . . . . . 52452 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 52452
_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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . plasmid . . pET24a . . . 52452 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52452
_Sample.ID 1
_Sample.Name 'Postfusion state'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_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 'Lassa virus transmembrane domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52452 1
2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52452 1
3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52452 1
4 LMPG 'natural abundance' . . . . . . 100 . . mM . . . . 52452 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 52452
_Sample_condition_list.ID 1
_Sample_condition_list.Name 'Postfusion state'
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 4.0 . pH 52452 1
temperature 310 . K 52452 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52452
_Software.ID 1
_Software.Type .
_Software.Name NMRPipe
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 52452 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 52452
_Software.ID 2
_Software.Type .
_Software.Name NMRbox
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 52452 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 52452
_Software.ID 3
_Software.Type .
_Software.Name TOPSPIN
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 52452 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 52452
_Software.ID 4
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52452 4
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 52452
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'Bruker Avance III'
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 52452
_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-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52452 1
2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52452 1
3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52452 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 52452
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name TMS
_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 TMS 'methyl protons' . . . . ppm 0 internal indirect 0.251450002 . . . . . 52452 1
H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52452 1
N 15 TMS 'methyl protons' . . . . ppm 0 internal indirect 0.1013291444 . . . . . 52452 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 52452
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'chem shift list 1'
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $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-15N HSQC' . . . 52452 1
2 '3D HNCO' . . . 52452 1
3 '3D HNCA' . . . 52452 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 52452 1
2 $software_2 . . 52452 1
3 $software_3 . . 52452 1
4 $software_4 . . 52452 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 GLY C C 13 170.498 0 . 1 . . . . . 422 GLY C . 52452 1
2 . 1 . 1 1 1 GLY CA C 13 43.607 0 . 1 . . . . . 422 GLY CA . 52452 1
3 . 1 . 1 2 2 SER H H 1 8.754 0 . 1 . . . . . 423 SER H . 52452 1
4 . 1 . 1 2 2 SER C C 13 174.998 0 . 1 . . . . . 423 SER C . 52452 1
5 . 1 . 1 2 2 SER CA C 13 58.686 0.02 . 1 . . . . . 423 SER CA . 52452 1
6 . 1 . 1 2 2 SER N N 15 115.916 0 . 1 . . . . . 423 SER N . 52452 1
7 . 1 . 1 3 3 GLY H H 1 8.567 0 . 1 . . . . . 424 GLY H . 52452 1
8 . 1 . 1 3 3 GLY C C 13 173.854 0 . 1 . . . . . 424 GLY C . 52452 1
9 . 1 . 1 3 3 GLY CA C 13 45.426 0.01 . 1 . . . . . 424 GLY CA . 52452 1
10 . 1 . 1 3 3 GLY N N 15 111.137 0.01 . 1 . . . . . 424 GLY N . 52452 1
11 . 1 . 1 4 4 LYS H H 1 8.182 0 . 1 . . . . . 425 LYS H . 52452 1
12 . 1 . 1 4 4 LYS C C 13 176.295 0 . 1 . . . . . 425 LYS C . 52452 1
13 . 1 . 1 4 4 LYS CA C 13 56.136 0 . 1 . . . . . 425 LYS CA . 52452 1
14 . 1 . 1 4 4 LYS N N 15 120.469 0.01 . 1 . . . . . 425 LYS N . 52452 1
15 . 1 . 1 5 5 THR H H 1 8.157 0 . 1 . . . . . 426 THR H . 52452 1
16 . 1 . 1 5 5 THR CA C 13 59.912 0 . 1 . . . . . 426 THR CA . 52452 1
17 . 1 . 1 5 5 THR N N 15 116.904 0.02 . 1 . . . . . 426 THR N . 52452 1
18 . 1 . 1 6 6 PRO C C 13 176.811 0 . 1 . . . . . 427 PRO C . 52452 1
19 . 1 . 1 6 6 PRO CA C 13 63.842 0 . 1 . . . . . 427 PRO CA . 52452 1
20 . 1 . 1 7 7 LEU H H 1 7.907 0 . 1 . . . . . 428 LEU H . 52452 1
21 . 1 . 1 7 7 LEU CA C 13 57.297 0 . 1 . . . . . 428 LEU CA . 52452 1
22 . 1 . 1 7 7 LEU N N 15 118.487 0.01 . 1 . . . . . 428 LEU N . 52452 1
23 . 1 . 1 8 8 PRO C C 13 176.143 0 . 1 . . . . . 429 PRO C . 52452 1
24 . 1 . 1 8 8 PRO CA C 13 63.27 0 . 1 . . . . . 429 PRO CA . 52452 1
25 . 1 . 1 9 9 LEU H H 1 8.029 0 . 1 . . . . . 430 LEU H . 52452 1
26 . 1 . 1 9 9 LEU C C 13 177.957 0 . 1 . . . . . 430 LEU C . 52452 1
27 . 1 . 1 9 9 LEU CA C 13 55.747 1.5 . 1 . . . . . 430 LEU CA . 52452 1
28 . 1 . 1 9 9 LEU N N 15 121.233 0 . 1 . . . . . 430 LEU N . 52452 1
29 . 1 . 1 10 10 VAL H H 1 7.847 0 . 1 . . . . . 431 VAL H . 52452 1
30 . 1 . 1 10 10 VAL C C 13 176.621 0 . 1 . . . . . 431 VAL C . 52452 1
31 . 1 . 1 10 10 VAL CA C 13 64.816 0.01 . 1 . . . . . 431 VAL CA . 52452 1
32 . 1 . 1 10 10 VAL N N 15 116.749 0 . 1 . . . . . 431 VAL N . 52452 1
33 . 1 . 1 11 11 ASP H H 1 7.984 0.05 . 1 . . . . . 432 ASP H . 52452 1
34 . 1 . 1 11 11 ASP C C 13 176.915 0 . 1 . . . . . 432 ASP C . 52452 1
35 . 1 . 1 11 11 ASP CA C 13 55.498 0 . 1 . . . . . 432 ASP CA . 52452 1
36 . 1 . 1 11 11 ASP N N 15 119.302 0.13 . 1 . . . . . 432 ASP N . 52452 1
37 . 1 . 1 12 12 LEU H H 1 7.882 0 . 1 . . . . . 433 LEU H . 52452 1
38 . 1 . 1 12 12 LEU C C 13 178.202 0 . 1 . . . . . 433 LEU C . 52452 1
39 . 1 . 1 12 12 LEU CA C 13 57.144 0.01 . 1 . . . . . 433 LEU CA . 52452 1
40 . 1 . 1 12 12 LEU N N 15 119.534 0.02 . 1 . . . . . 433 LEU N . 52452 1
41 . 1 . 1 13 13 PHE H H 1 8.035 0 . 1 . . . . . 434 PHE H . 52452 1
42 . 1 . 1 13 13 PHE C C 13 177.112 0 . 1 . . . . . 434 PHE C . 52452 1
43 . 1 . 1 13 13 PHE CA C 13 59.837 0 . 1 . . . . . 434 PHE CA . 52452 1
44 . 1 . 1 13 13 PHE N N 15 118.314 0.01 . 1 . . . . . 434 PHE N . 52452 1
45 . 1 . 1 14 14 VAL H H 1 7.984 0 . 1 . . . . . 435 VAL H . 52452 1
46 . 1 . 1 14 14 VAL C C 13 177.32 0 . 1 . . . . . 435 VAL C . 52452 1
47 . 1 . 1 14 14 VAL CA C 13 64.756 0.01 . 1 . . . . . 435 VAL CA . 52452 1
48 . 1 . 1 14 14 VAL N N 15 119.036 0.01 . 1 . . . . . 435 VAL N . 52452 1
49 . 1 . 1 15 15 PHE H H 1 8.089 0 . 1 . . . . . 436 PHE H . 52452 1
50 . 1 . 1 15 15 PHE C C 13 176.991 0 . 1 . . . . . 436 PHE C . 52452 1
51 . 1 . 1 15 15 PHE CA C 13 59.932 0.01 . 1 . . . . . 436 PHE CA . 52452 1
52 . 1 . 1 15 15 PHE N N 15 120.338 0.03 . 1 . . . . . 436 PHE N . 52452 1
53 . 1 . 1 16 16 SER H H 1 8.259 0 . 1 . . . . . 437 SER H . 52452 1
54 . 1 . 1 16 16 SER C C 13 175.932 0 . 1 . . . . . 437 SER C . 52452 1
55 . 1 . 1 16 16 SER CA C 13 61.245 0.01 . 1 . . . . . 437 SER CA . 52452 1
56 . 1 . 1 16 16 SER N N 15 114.814 0.01 . 1 . . . . . 437 SER N . 52452 1
57 . 1 . 1 17 17 THR H H 1 7.881 0 . 1 . . . . . 438 THR H . 52452 1
58 . 1 . 1 17 17 THR C C 13 175.665 0 . 1 . . . . . 438 THR C . 52452 1
59 . 1 . 1 17 17 THR CA C 13 64.667 0.03 . 1 . . . . . 438 THR CA . 52452 1
60 . 1 . 1 17 17 THR N N 15 114.52 0.04 . 1 . . . . . 438 THR N . 52452 1
61 . 1 . 1 18 18 SER H H 1 7.94 0 . 1 . . . . . 439 SER H . 52452 1
62 . 1 . 1 18 18 SER C C 13 174.999 0 . 1 . . . . . 439 SER C . 52452 1
63 . 1 . 1 18 18 SER CA C 13 61.4 0 . 1 . . . . . 439 SER CA . 52452 1
64 . 1 . 1 18 18 SER N N 15 116.76 0.01 . 1 . . . . . 439 SER N . 52452 1
65 . 1 . 1 19 19 PHE H H 1 8.017 0 . 1 . . . . . 440 PHE H . 52452 1
66 . 1 . 1 19 19 PHE C C 13 177.528 0 . 1 . . . . . 440 PHE C . 52452 1
67 . 1 . 1 19 19 PHE CA C 13 60.21 0.01 . 1 . . . . . 440 PHE CA . 52452 1
68 . 1 . 1 19 19 PHE N N 15 121.227 0.03 . 1 . . . . . 440 PHE N . 52452 1
69 . 1 . 1 20 20 TYR H H 1 8.11 0 . 1 . . . . . 441 TYR H . 52452 1
70 . 1 . 1 20 20 TYR C C 13 177.355 0 . 1 . . . . . 441 TYR C . 52452 1
71 . 1 . 1 20 20 TYR CA C 13 61.058 0.05 . 1 . . . . . 441 TYR CA . 52452 1
72 . 1 . 1 20 20 TYR N N 15 120.969 0.02 . 1 . . . . . 441 TYR N . 52452 1
73 . 1 . 1 21 21 LEU H H 1 7.737 0 . 1 . . . . . 442 LEU H . 52452 1
74 . 1 . 1 21 21 LEU C C 13 178.421 0 . 1 . . . . . 442 LEU C . 52452 1
75 . 1 . 1 21 21 LEU CA C 13 57.86 0.04 . 1 . . . . . 442 LEU CA . 52452 1
76 . 1 . 1 21 21 LEU N N 15 118.59 0.01 . 1 . . . . . 442 LEU N . 52452 1
77 . 1 . 1 22 22 ILE H H 1 7.945 0 . 1 . . . . . 443 ILE H . 52452 1
78 . 1 . 1 22 22 ILE C C 13 177.298 0 . 1 . . . . . 443 ILE C . 52452 1
79 . 1 . 1 22 22 ILE CA C 13 64.962 0 . 1 . . . . . 443 ILE CA . 52452 1
80 . 1 . 1 22 22 ILE N N 15 117.388 0.01 . 1 . . . . . 443 ILE N . 52452 1
81 . 1 . 1 23 23 SER H H 1 7.86 0.01 . 1 . . . . . 444 SER H . 52452 1
82 . 1 . 1 23 23 SER C C 13 177.081 0 . 1 . . . . . 444 SER C . 52452 1
83 . 1 . 1 23 23 SER CA C 13 62.206 0.03 . 1 . . . . . 444 SER CA . 52452 1
84 . 1 . 1 23 23 SER N N 15 114.605 0.02 . 1 . . . . . 444 SER N . 52452 1
85 . 1 . 1 24 24 ILE H H 1 7.684 0 . 1 . . . . . 445 ILE H . 52452 1
86 . 1 . 1 24 24 ILE C C 13 178.117 0 . 1 . . . . . 445 ILE C . 52452 1
87 . 1 . 1 24 24 ILE CA C 13 64.827 0.02 . 1 . . . . . 445 ILE CA . 52452 1
88 . 1 . 1 24 24 ILE N N 15 121.284 0.02 . 1 . . . . . 445 ILE N . 52452 1
89 . 1 . 1 25 25 PHE H H 1 8.016 0 . 1 . . . . . 446 PHE H . 52452 1
90 . 1 . 1 25 25 PHE C C 13 176.958 0 . 1 . . . . . 446 PHE C . 52452 1
91 . 1 . 1 25 25 PHE CA C 13 61.588 0 . 1 . . . . . 446 PHE CA . 52452 1
92 . 1 . 1 25 25 PHE N N 15 120.053 0.01 . 1 . . . . . 446 PHE N . 52452 1
93 . 1 . 1 26 26 LEU H H 1 8.436 0 . 1 . . . . . 447 LEU H . 52452 1
94 . 1 . 1 26 26 LEU C C 13 178.43 0 . 1 . . . . . 447 LEU C . 52452 1
95 . 1 . 1 26 26 LEU CA C 13 57.355 0.01 . 1 . . . . . 447 LEU CA . 52452 1
96 . 1 . 1 26 26 LEU N N 15 116.533 0.01 . 1 . . . . . 447 LEU N . 52452 1
97 . 1 . 1 27 27 HIS H H 1 7.744 0 . 1 . . . . . 448 HIS H . 52452 1
98 . 1 . 1 27 27 HIS C C 13 175.806 0 . 1 . . . . . 448 HIS C . 52452 1
99 . 1 . 1 27 27 HIS CA C 13 57.768 0.04 . 1 . . . . . 448 HIS CA . 52452 1
100 . 1 . 1 27 27 HIS N N 15 114.192 0.01 . 1 . . . . . 448 HIS N . 52452 1
101 . 1 . 1 28 28 LEU H H 1 7.895 0 . 1 . . . . . 449 LEU H . 52452 1
102 . 1 . 1 28 28 LEU C C 13 177.392 0 . 1 . . . . . 449 LEU C . 52452 1
103 . 1 . 1 28 28 LEU CA C 13 56.669 0.01 . 1 . . . . . 449 LEU CA . 52452 1
104 . 1 . 1 28 28 LEU N N 15 119.016 0.01 . 1 . . . . . 449 LEU N . 52452 1
105 . 1 . 1 29 29 VAL H H 1 7.524 0 . 1 . . . . . 450 VAL H . 52452 1
106 . 1 . 1 29 29 VAL C C 13 174.626 0 . 1 . . . . . 450 VAL C . 52452 1
107 . 1 . 1 29 29 VAL CA C 13 62.895 0.04 . 1 . . . . . 450 VAL CA . 52452 1
108 . 1 . 1 29 29 VAL N N 15 114.454 0 . 1 . . . . . 450 VAL N . 52452 1
109 . 1 . 1 30 30 LYS H H 1 7.469 0 . 1 . . . . . 451 LYS H . 52452 1
110 . 1 . 1 30 30 LYS C C 13 176.072 0 . 1 . . . . . 451 LYS C . 52452 1
111 . 1 . 1 30 30 LYS CA C 13 55.573 0.02 . 1 . . . . . 451 LYS CA . 52452 1
112 . 1 . 1 30 30 LYS N N 15 121.073 0.01 . 1 . . . . . 451 LYS N . 52452 1
113 . 1 . 1 31 31 ILE H H 1 7.981 0 . 1 . . . . . 452 ILE H . 52452 1
114 . 1 . 1 31 31 ILE CA C 13 60.32 0 . 1 . . . . . 452 ILE CA . 52452 1
115 . 1 . 1 31 31 ILE N N 15 121.837 0.03 . 1 . . . . . 452 ILE N . 52452 1
116 . 1 . 1 32 32 PRO C C 13 176.255 0 . 1 . . . . . 453 PRO C . 52452 1
117 . 1 . 1 32 32 PRO CA C 13 63.58 0 . 1 . . . . . 453 PRO CA . 52452 1
118 . 1 . 1 33 33 THR H H 1 7.869 0 . 1 . . . . . 454 THR H . 52452 1
119 . 1 . 1 33 33 THR C C 13 174.544 0 . 1 . . . . . 454 THR C . 52452 1
120 . 1 . 1 33 33 THR CA C 13 62.116 0.01 . 1 . . . . . 454 THR CA . 52452 1
121 . 1 . 1 33 33 THR N N 15 111.274 0.01 . 1 . . . . . 454 THR N . 52452 1
122 . 1 . 1 34 34 HIS H H 1 8.251 0 . 1 . . . . . 455 HIS H . 52452 1
123 . 1 . 1 34 34 HIS C C 13 174.22 0 . 1 . . . . . 455 HIS C . 52452 1
124 . 1 . 1 34 34 HIS CA C 13 55.487 0 . 1 . . . . . 455 HIS CA . 52452 1
125 . 1 . 1 34 34 HIS N N 15 118.791 0.03 . 1 . . . . . 455 HIS N . 52452 1
126 . 1 . 1 35 35 ARG H H 1 8.228 0 . 1 . . . . . 456 ARG H . 52452 1
127 . 1 . 1 35 35 ARG C C 13 175.65 0 . 1 . . . . . 456 ARG C . 52452 1
128 . 1 . 1 35 35 ARG CA C 13 56.206 0.01 . 1 . . . . . 456 ARG CA . 52452 1
129 . 1 . 1 35 35 ARG N N 15 120.25 0.02 . 1 . . . . . 456 ARG N . 52452 1
130 . 1 . 1 36 36 HIS H H 1 8.505 0 . 1 . . . . . 457 HIS H . 52452 1
131 . 1 . 1 36 36 HIS C C 13 174.193 0 . 1 . . . . . 457 HIS C . 52452 1
132 . 1 . 1 36 36 HIS CA C 13 55.435 0 . 1 . . . . . 457 HIS CA . 52452 1
133 . 1 . 1 36 36 HIS N N 15 119.139 0.02 . 1 . . . . . 457 HIS N . 52452 1
134 . 1 . 1 37 37 ILE H H 1 8.291 0 . 1 . . . . . 458 ILE H . 52452 1
135 . 1 . 1 37 37 ILE C C 13 175.59 0 . 1 . . . . . 458 ILE C . 52452 1
136 . 1 . 1 37 37 ILE CA C 13 61.797 0.03 . 1 . . . . . 458 ILE CA . 52452 1
137 . 1 . 1 37 37 ILE N N 15 122.346 0.02 . 1 . . . . . 458 ILE N . 52452 1
138 . 1 . 1 38 38 VAL H H 1 7.976 0 . 1 . . . . . 459 VAL H . 52452 1
139 . 1 . 1 38 38 VAL C C 13 175.998 0 . 1 . . . . . 459 VAL C . 52452 1
140 . 1 . 1 38 38 VAL CA C 13 62.153 0 . 1 . . . . . 459 VAL CA . 52452 1
141 . 1 . 1 38 38 VAL N N 15 121.182 0.02 . 1 . . . . . 459 VAL N . 52452 1
142 . 1 . 1 39 39 GLY H H 1 8.342 0 . 1 . . . . . 460 GLY H . 52452 1
143 . 1 . 1 39 39 GLY C C 13 173.099 0 . 1 . . . . . 460 GLY C . 52452 1
144 . 1 . 1 39 39 GLY CA C 13 45.363 0 . 1 . . . . . 460 GLY CA . 52452 1
145 . 1 . 1 39 39 GLY N N 15 112.16 0.01 . 1 . . . . . 460 GLY N . 52452 1
146 . 1 . 1 40 40 LYS H H 1 7.787 0 . 1 . . . . . 461 LYS H . 52452 1
147 . 1 . 1 40 40 LYS CA C 13 57.452 0 . 1 . . . . . 461 LYS CA . 52452 1
148 . 1 . 1 40 40 LYS N N 15 125.649 0.01 . 1 . . . . . 461 LYS N . 52452 1
stop_
save_