data_25679
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 25679
_Entry.Title
;
FBP28 WW L453E
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2015-07-01
_Entry.Accession_date 2015-07-01
_Entry.Last_release_date 2015-10-19
_Entry.Original_release_date 2015-10-19
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.2.6
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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 Jordi Medina . . . . 25679
2 'Maria J' Macias . . . . 25679
3 Pau Martin-Malpartida . . . . 25679
4 Harold Scheraga . A. . . 25679
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 25679
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
NMR . 25679
Variants . 25679
'WW domain' . 25679
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 25679
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 30 25679
'1H chemical shifts' 194 25679
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 . . 2016-08-12 2015-07-01 update BMRB 'update entry citation' 25679
1 . . 2015-10-19 2015-07-01 original author 'original release' 25679
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 25678 L453D 25679
BMRB 25680 L453W 25679
BMRB 25681 E454Y 25679
BMRB 25682 T456D 25679
BMRB 25683 T456Y 25679
PDB 2N4S 'BMRB Entry Tracking System' 25679
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 25679
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 26483482
_Citation.Full_citation .
_Citation.Title
;
Preventing fibril formation of a protein by selective mutation
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.'
_Citation.Journal_name_full .
_Citation.Journal_volume 112
_Citation.Journal_issue 44
_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 13549
_Citation.Page_last 13554
_Citation.Year 2015
_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 Gia Maisuradze . G. . . 25679 1
2 Jordi Medina . . . . 25679 1
3 Khatuna Kachlishvili . . . . 25679 1
4 Pawel Krupa . . . . 25679 1
5 Magdalena Mozolewska . . . . 25679 1
6 Pau Martin-Malpartida . . . . 25679 1
7 Luka Maisuradze . . . . 25679 1
8 'Maria J' Macias . . . . 25679 1
9 Harold Scheraga . A. . . 25679 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 25679
_Assembly.ID 1
_Assembly.Name L453E
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 entity 1 $entity A . yes native no no . . . 25679 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 25679
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity
_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
;
GATAVSEWTEYKTADGKTYY
YNNRTEESTWEKPQELK
;
_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 37
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4380.714
_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
1 428 GLY . 25679 1
2 429 ALA . 25679 1
3 430 THR . 25679 1
4 431 ALA . 25679 1
5 432 VAL . 25679 1
6 433 SER . 25679 1
7 434 GLU . 25679 1
8 435 TRP . 25679 1
9 436 THR . 25679 1
10 437 GLU . 25679 1
11 438 TYR . 25679 1
12 439 LYS . 25679 1
13 440 THR . 25679 1
14 441 ALA . 25679 1
15 442 ASP . 25679 1
16 443 GLY . 25679 1
17 444 LYS . 25679 1
18 445 THR . 25679 1
19 446 TYR . 25679 1
20 447 TYR . 25679 1
21 448 TYR . 25679 1
22 449 ASN . 25679 1
23 450 ASN . 25679 1
24 451 ARG . 25679 1
25 452 THR . 25679 1
26 453 GLU . 25679 1
27 454 GLU . 25679 1
28 455 SER . 25679 1
29 456 THR . 25679 1
30 457 TRP . 25679 1
31 458 GLU . 25679 1
32 459 LYS . 25679 1
33 460 PRO . 25679 1
34 461 GLN . 25679 1
35 462 GLU . 25679 1
36 463 LEU . 25679 1
37 464 LYS . 25679 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 25679 1
. ALA 2 2 25679 1
. THR 3 3 25679 1
. ALA 4 4 25679 1
. VAL 5 5 25679 1
. SER 6 6 25679 1
. GLU 7 7 25679 1
. TRP 8 8 25679 1
. THR 9 9 25679 1
. GLU 10 10 25679 1
. TYR 11 11 25679 1
. LYS 12 12 25679 1
. THR 13 13 25679 1
. ALA 14 14 25679 1
. ASP 15 15 25679 1
. GLY 16 16 25679 1
. LYS 17 17 25679 1
. THR 18 18 25679 1
. TYR 19 19 25679 1
. TYR 20 20 25679 1
. TYR 21 21 25679 1
. ASN 22 22 25679 1
. ASN 23 23 25679 1
. ARG 24 24 25679 1
. THR 25 25 25679 1
. GLU 26 26 25679 1
. GLU 27 27 25679 1
. SER 28 28 25679 1
. THR 29 29 25679 1
. TRP 30 30 25679 1
. GLU 31 31 25679 1
. LYS 32 32 25679 1
. PRO 33 33 25679 1
. GLN 34 34 25679 1
. GLU 35 35 25679 1
. LEU 36 36 25679 1
. LYS 37 37 25679 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 25679
_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 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25679 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 25679
_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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGAT2 . . . 25679 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 25679
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 entity 'natural abundance' . . 1 $entity . . . 500 1000 uM . . . . 25679 1
2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25679 1
3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25679 1
4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25679 1
5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25679 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 25679
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 5.8 . pH 25679 1
pressure 1 . atm 25679 1
temperature 285 . K 25679 1
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 25679
_Software.ID 1
_Software.Name ARIA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Linge, O'Donoghue and Nilges" . . 25679 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 25679 1
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 25679
_Software.ID 2
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25679 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 25679 2
stop_
save_
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 25679
_Software.ID 3
_Software.Name TOPSPIN
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 25679 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 25679 3
stop_
save_
save_CNSSOLVE
_Software.Sf_category software
_Software.Sf_framecode CNSSOLVE
_Software.Entry_ID 25679
_Software.ID 4
_Software.Name CNSSOLVE
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25679 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 25679 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 25679
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_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 25679
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 600 . . . 25679 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 25679
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25679 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25679 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 25679
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25679 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 25679
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 25679 1
2 '2D 1H-1H TOCSY' . . . 25679 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 GLY H H 1 8.286 0.000 . . . . . A 428 GLY H1 . 25679 1
2 . 1 1 1 1 GLY HA3 H 1 3.736 0.000 . . . . . A 428 GLY HA3 . 25679 1
3 . 1 1 2 2 ALA H H 1 8.092 0.000 . . . . . A 429 ALA H . 25679 1
4 . 1 1 2 2 ALA HA H 1 4.159 0.000 . . . . . A 429 ALA HA . 25679 1
5 . 1 1 2 2 ALA HB1 H 1 1.176 0.000 . . . . . A 429 ALA HB1 . 25679 1
6 . 1 1 2 2 ALA HB2 H 1 1.176 0.000 . . . . . A 429 ALA HB2 . 25679 1
7 . 1 1 2 2 ALA HB3 H 1 1.176 0.000 . . . . . A 429 ALA HB3 . 25679 1
8 . 1 1 3 3 THR H H 1 8.045 0.000 . . . . . A 430 THR H . 25679 1
9 . 1 1 3 3 THR HA H 1 4.095 0.000 . . . . . A 430 THR HA . 25679 1
10 . 1 1 3 3 THR HB H 1 3.989 0.000 . . . . . A 430 THR HB . 25679 1
11 . 1 1 3 3 THR HG21 H 1 0.987 0.000 . . . . . A 430 THR HG21 . 25679 1
12 . 1 1 3 3 THR HG22 H 1 0.987 0.000 . . . . . A 430 THR HG22 . 25679 1
13 . 1 1 3 3 THR HG23 H 1 0.987 0.000 . . . . . A 430 THR HG23 . 25679 1
14 . 1 1 4 4 ALA H H 1 8.170 0.000 . . . . . A 431 ALA H . 25679 1
15 . 1 1 4 4 ALA HA H 1 4.148 0.000 . . . . . A 431 ALA HA . 25679 1
16 . 1 1 4 4 ALA HB1 H 1 1.176 0.000 . . . . . A 431 ALA HB1 . 25679 1
17 . 1 1 4 4 ALA HB2 H 1 1.176 0.000 . . . . . A 431 ALA HB2 . 25679 1
18 . 1 1 4 4 ALA HB3 H 1 1.176 0.000 . . . . . A 431 ALA HB3 . 25679 1
19 . 1 1 5 5 VAL H H 1 8.039 0.000 . . . . . A 432 VAL H . 25679 1
20 . 1 1 5 5 VAL HA H 1 3.892 0.000 . . . . . A 432 VAL HA . 25679 1
21 . 1 1 5 5 VAL HB H 1 1.856 0.000 . . . . . A 432 VAL HB . 25679 1
22 . 1 1 5 5 VAL HG11 H 1 1.010 0.000 . . . . . A 432 VAL HG11 . 25679 1
23 . 1 1 5 5 VAL HG12 H 1 1.010 0.000 . . . . . A 432 VAL HG12 . 25679 1
24 . 1 1 5 5 VAL HG13 H 1 1.010 0.000 . . . . . A 432 VAL HG13 . 25679 1
25 . 1 1 5 5 VAL HG21 H 1 0.730 0.001 . . . . . A 432 VAL HG21 . 25679 1
26 . 1 1 5 5 VAL HG22 H 1 0.730 0.001 . . . . . A 432 VAL HG22 . 25679 1
27 . 1 1 5 5 VAL HG23 H 1 0.730 0.001 . . . . . A 432 VAL HG23 . 25679 1
28 . 1 1 6 6 SER H H 1 8.221 0.000 . . . . . A 433 SER H . 25679 1
29 . 1 1 6 6 SER HA H 1 4.294 0.000 . . . . . A 433 SER HA . 25679 1
30 . 1 1 6 6 SER HB2 H 1 3.802 0.000 . . . . . A 433 SER HB2 . 25679 1
31 . 1 1 6 6 SER HB3 H 1 3.688 0.000 . . . . . A 433 SER HB3 . 25679 1
32 . 1 1 7 7 GLU H H 1 8.644 0.000 . . . . . A 434 GLU H . 25679 1
33 . 1 1 7 7 GLU HA H 1 3.987 0.001 . . . . . A 434 GLU HA . 25679 1
34 . 1 1 7 7 GLU HB2 H 1 1.692 0.000 . . . . . A 434 GLU HB2 . 25679 1
35 . 1 1 7 7 GLU HB3 H 1 1.681 0.000 . . . . . A 434 GLU HB3 . 25679 1
36 . 1 1 7 7 GLU HG2 H 1 1.816 0.000 . . . . . A 434 GLU HG2 . 25679 1
37 . 1 1 7 7 GLU HG3 H 1 1.626 0.000 . . . . . A 434 GLU HG3 . 25679 1
38 . 1 1 8 8 TRP H H 1 8.059 0.000 . . . . . A 435 TRP H . 25679 1
39 . 1 1 8 8 TRP HA H 1 5.114 0.000 . . . . . A 435 TRP HA . 25679 1
40 . 1 1 8 8 TRP HB2 H 1 2.899 0.000 . . . . . A 435 TRP HB2 . 25679 1
41 . 1 1 8 8 TRP HB3 H 1 2.730 0.000 . . . . . A 435 TRP HB3 . 25679 1
42 . 1 1 8 8 TRP HD1 H 1 7.136 0.654 . . . . . A 435 TRP HD1 . 25679 1
43 . 1 1 8 8 TRP HE1 H 1 10.059 0.000 . . . . . A 435 TRP HE1 . 25679 1
44 . 1 1 8 8 TRP HE3 H 1 7.097 0.000 . . . . . A 435 TRP HE3 . 25679 1
45 . 1 1 8 8 TRP HZ2 H 1 7.296 0.000 . . . . . A 435 TRP HZ2 . 25679 1
46 . 1 1 8 8 TRP HZ3 H 1 6.748 0.000 . . . . . A 435 TRP HZ3 . 25679 1
47 . 1 1 8 8 TRP HH2 H 1 6.871 0.000 . . . . . A 435 TRP HH2 . 25679 1
48 . 1 1 9 9 THR H H 1 9.307 0.000 . . . . . A 436 THR H . 25679 1
49 . 1 1 9 9 THR HA H 1 4.327 0.000 . . . . . A 436 THR HA . 25679 1
50 . 1 1 9 9 THR HB H 1 3.704 0.000 . . . . . A 436 THR HB . 25679 1
51 . 1 1 9 9 THR HG21 H 1 0.683 0.000 . . . . . A 436 THR HG21 . 25679 1
52 . 1 1 9 9 THR HG22 H 1 0.683 0.000 . . . . . A 436 THR HG22 . 25679 1
53 . 1 1 9 9 THR HG23 H 1 0.683 0.000 . . . . . A 436 THR HG23 . 25679 1
54 . 1 1 10 10 GLU H H 1 8.375 0.000 . . . . . A 437 GLU H . 25679 1
55 . 1 1 10 10 GLU HA H 1 4.182 0.000 . . . . . A 437 GLU HA . 25679 1
56 . 1 1 10 10 GLU HB2 H 1 1.619 0.000 . . . . . A 437 GLU HB2 . 25679 1
57 . 1 1 10 10 GLU HG2 H 1 1.598 0.001 . . . . . A 437 GLU HG2 . 25679 1
58 . 1 1 11 11 TYR H H 1 8.435 0.000 . . . . . A 438 TYR H . 25679 1
59 . 1 1 11 11 TYR HA H 1 4.369 0.000 . . . . . A 438 TYR HA . 25679 1
60 . 1 1 11 11 TYR HB2 H 1 2.312 0.000 . . . . . A 438 TYR HB2 . 25679 1
61 . 1 1 11 11 TYR HB3 H 1 0.991 0.000 . . . . . A 438 TYR HB3 . 25679 1
62 . 1 1 11 11 TYR HD2 H 1 6.624 0.000 . . . . . A 438 TYR HD2 . 25679 1
63 . 1 1 11 11 TYR HE2 H 1 6.378 0.000 . . . . . A 438 TYR HE2 . 25679 1
64 . 1 1 12 12 LYS H H 1 8.007 0.000 . . . . . A 439 LYS H . 25679 1
65 . 1 1 12 12 LYS HA H 1 5.254 0.000 . . . . . A 439 LYS HA . 25679 1
66 . 1 1 12 12 LYS HB2 H 1 1.482 0.000 . . . . . A 439 LYS HB2 . 25679 1
67 . 1 1 12 12 LYS HB3 H 1 1.414 0.000 . . . . . A 439 LYS HB3 . 25679 1
68 . 1 1 12 12 LYS HG2 H 1 1.347 0.000 . . . . . A 439 LYS HG2 . 25679 1
69 . 1 1 12 12 LYS HG3 H 1 1.148 0.000 . . . . . A 439 LYS HG3 . 25679 1
70 . 1 1 12 12 LYS HD2 H 1 1.251 0.000 . . . . . A 439 LYS HD2 . 25679 1
71 . 1 1 12 12 LYS HE2 H 1 2.669 0.000 . . . . . A 439 LYS HE2 . 25679 1
72 . 1 1 13 13 THR H H 1 9.086 0.000 . . . . . A 440 THR H . 25679 1
73 . 1 1 13 13 THR HA H 1 4.594 0.046 . . . . . A 440 THR HA . 25679 1
74 . 1 1 13 13 THR HB H 1 4.460 0.000 . . . . . A 440 THR HB . 25679 1
75 . 1 1 13 13 THR HG21 H 1 1.320 0.000 . . . . . A 440 THR HG21 . 25679 1
76 . 1 1 13 13 THR HG22 H 1 1.320 0.000 . . . . . A 440 THR HG22 . 25679 1
77 . 1 1 13 13 THR HG23 H 1 1.320 0.000 . . . . . A 440 THR HG23 . 25679 1
78 . 1 1 14 14 ALA H H 1 9.053 0.000 . . . . . A 441 ALA H . 25679 1
79 . 1 1 14 14 ALA HA H 1 3.965 0.000 . . . . . A 441 ALA HA . 25679 1
80 . 1 1 14 14 ALA HB1 H 1 1.282 0.000 . . . . . A 441 ALA HB1 . 25679 1
81 . 1 1 14 14 ALA HB2 H 1 1.282 0.000 . . . . . A 441 ALA HB2 . 25679 1
82 . 1 1 14 14 ALA HB3 H 1 1.282 0.000 . . . . . A 441 ALA HB3 . 25679 1
83 . 1 1 15 15 ASP H H 1 7.879 0.000 . . . . . A 442 ASP H . 25679 1
84 . 1 1 15 15 ASP HA H 1 4.459 0.000 . . . . . A 442 ASP HA . 25679 1
85 . 1 1 15 15 ASP HB2 H 1 2.634 0.000 . . . . . A 442 ASP HB2 . 25679 1
86 . 1 1 15 15 ASP HB3 H 1 2.453 0.000 . . . . . A 442 ASP HB3 . 25679 1
87 . 1 1 16 16 GLY H H 1 7.816 0.000 . . . . . A 443 GLY H . 25679 1
88 . 1 1 16 16 GLY HA2 H 1 3.441 0.000 . . . . . A 443 GLY HA2 . 25679 1
89 . 1 1 16 16 GLY HA3 H 1 3.986 0.000 . . . . . A 443 GLY HA3 . 25679 1
90 . 1 1 17 17 LYS H H 1 7.732 0.000 . . . . . A 444 LYS H . 25679 1
91 . 1 1 17 17 LYS HA H 1 4.357 0.000 . . . . . A 444 LYS HA . 25679 1
92 . 1 1 17 17 LYS HB2 H 1 2.112 0.000 . . . . . A 444 LYS HB2 . 25679 1
93 . 1 1 17 17 LYS HB3 H 1 1.789 0.000 . . . . . A 444 LYS HB3 . 25679 1
94 . 1 1 17 17 LYS HG2 H 1 1.142 0.000 . . . . . A 444 LYS HG2 . 25679 1
95 . 1 1 17 17 LYS HG3 H 1 1.094 0.000 . . . . . A 444 LYS HG3 . 25679 1
96 . 1 1 17 17 LYS HD2 H 1 1.888 0.000 . . . . . A 444 LYS HD2 . 25679 1
97 . 1 1 17 17 LYS HE2 H 1 3.411 0.005 . . . . . A 444 LYS HE2 . 25679 1
98 . 1 1 18 18 THR H H 1 8.542 0.000 . . . . . A 445 THR H . 25679 1
99 . 1 1 18 18 THR HA H 1 4.780 0.003 . . . . . A 445 THR HA . 25679 1
100 . 1 1 18 18 THR HB H 1 3.715 0.000 . . . . . A 445 THR HB . 25679 1
101 . 1 1 18 18 THR HG21 H 1 0.674 0.000 . . . . . A 445 THR HG21 . 25679 1
102 . 1 1 18 18 THR HG22 H 1 0.674 0.000 . . . . . A 445 THR HG22 . 25679 1
103 . 1 1 18 18 THR HG23 H 1 0.674 0.000 . . . . . A 445 THR HG23 . 25679 1
104 . 1 1 19 19 TYR H H 1 8.546 0.000 . . . . . A 446 TYR H . 25679 1
105 . 1 1 19 19 TYR HA H 1 4.480 0.000 . . . . . A 446 TYR HA . 25679 1
106 . 1 1 19 19 TYR HB2 H 1 2.081 0.000 . . . . . A 446 TYR HB2 . 25679 1
107 . 1 1 19 19 TYR HB3 H 1 2.026 0.000 . . . . . A 446 TYR HB3 . 25679 1
108 . 1 1 19 19 TYR HD2 H 1 6.533 0.001 . . . . . A 446 TYR HD2 . 25679 1
109 . 1 1 19 19 TYR HE2 H 1 6.174 0.000 . . . . . A 446 TYR HE2 . 25679 1
110 . 1 1 20 20 TYR H H 1 8.684 0.000 . . . . . A 447 TYR H . 25679 1
111 . 1 1 20 20 TYR HA H 1 4.961 0.000 . . . . . A 447 TYR HA . 25679 1
112 . 1 1 20 20 TYR HB2 H 1 2.483 0.000 . . . . . A 447 TYR HB2 . 25679 1
113 . 1 1 20 20 TYR HB3 H 1 2.441 0.000 . . . . . A 447 TYR HB3 . 25679 1
114 . 1 1 20 20 TYR HD1 H 1 6.490 0.000 . . . . . A 447 TYR HD1 . 25679 1
115 . 1 1 20 20 TYR HD2 H 1 6.490 0.000 . . . . . A 447 TYR HD2 . 25679 1
116 . 1 1 20 20 TYR HE1 H 1 6.431 0.000 . . . . . A 447 TYR HE1 . 25679 1
117 . 1 1 21 21 TYR H H 1 9.194 0.000 . . . . . A 448 TYR H . 25679 1
118 . 1 1 21 21 TYR HA H 1 5.396 0.000 . . . . . A 448 TYR HA . 25679 1
119 . 1 1 21 21 TYR HB2 H 1 2.727 0.000 . . . . . A 448 TYR HB2 . 25679 1
120 . 1 1 21 21 TYR HB3 H 1 2.690 0.001 . . . . . A 448 TYR HB3 . 25679 1
121 . 1 1 21 21 TYR HD2 H 1 6.791 0.000 . . . . . A 448 TYR HD2 . 25679 1
122 . 1 1 21 21 TYR HE2 H 1 6.447 0.000 . . . . . A 448 TYR HE2 . 25679 1
123 . 1 1 22 22 ASN H H 1 8.054 0.000 . . . . . A 449 ASN H . 25679 1
124 . 1 1 22 22 ASN HA H 1 4.043 0.000 . . . . . A 449 ASN HA . 25679 1
125 . 1 1 22 22 ASN HB2 H 1 2.128 0.000 . . . . . A 449 ASN HB2 . 25679 1
126 . 1 1 22 22 ASN HB3 H 1 0.001 0.000 . . . . . A 449 ASN HB3 . 25679 1
127 . 1 1 22 22 ASN HD21 H 1 6.928 0.000 . . . . . A 449 ASN HD21 . 25679 1
128 . 1 1 22 22 ASN HD22 H 1 4.340 0.000 . . . . . A 449 ASN HD22 . 25679 1
129 . 1 1 23 23 ASN H H 1 8.328 0.000 . . . . . A 450 ASN H . 25679 1
130 . 1 1 23 23 ASN HA H 1 3.981 0.000 . . . . . A 450 ASN HA . 25679 1
131 . 1 1 23 23 ASN HB2 H 1 2.557 0.000 . . . . . A 450 ASN HB2 . 25679 1
132 . 1 1 23 23 ASN HB3 H 1 2.532 0.000 . . . . . A 450 ASN HB3 . 25679 1
133 . 1 1 23 23 ASN HD21 H 1 7.203 0.000 . . . . . A 450 ASN HD21 . 25679 1
134 . 1 1 23 23 ASN HD22 H 1 7.025 0.000 . . . . . A 450 ASN HD22 . 25679 1
135 . 1 1 24 24 ARG H H 1 8.219 0.001 . . . . . A 451 ARG H . 25679 1
136 . 1 1 24 24 ARG HA H 1 4.059 0.000 . . . . . A 451 ARG HA . 25679 1
137 . 1 1 24 24 ARG HB2 H 1 1.715 0.000 . . . . . A 451 ARG HB2 . 25679 1
138 . 1 1 24 24 ARG HB3 H 1 1.450 0.000 . . . . . A 451 ARG HB3 . 25679 1
139 . 1 1 24 24 ARG HG2 H 1 1.255 0.000 . . . . . A 451 ARG HG2 . 25679 1
140 . 1 1 24 24 ARG HG3 H 1 1.081 0.000 . . . . . A 451 ARG HG3 . 25679 1
141 . 1 1 24 24 ARG HD2 H 1 3.048 0.000 . . . . . A 451 ARG HD2 . 25679 1
142 . 1 1 24 24 ARG HD3 H 1 2.804 0.000 . . . . . A 451 ARG HD3 . 25679 1
143 . 1 1 24 24 ARG HE H 1 7.767 0.000 . . . . . A 451 ARG HE . 25679 1
144 . 1 1 25 25 THR H H 1 7.646 0.000 . . . . . A 452 THR H . 25679 1
145 . 1 1 25 25 THR HA H 1 3.851 0.000 . . . . . A 452 THR HA . 25679 1
146 . 1 1 25 25 THR HB H 1 3.988 0.000 . . . . . A 452 THR HB . 25679 1
147 . 1 1 25 25 THR HG21 H 1 0.712 0.000 . . . . . A 452 THR HG21 . 25679 1
148 . 1 1 25 25 THR HG22 H 1 0.712 0.000 . . . . . A 452 THR HG22 . 25679 1
149 . 1 1 25 25 THR HG23 H 1 0.712 0.000 . . . . . A 452 THR HG23 . 25679 1
150 . 1 1 26 26 GLU H H 1 7.729 0.000 . . . . . A 453 GLU H . 25679 1
151 . 1 1 26 26 GLU HA H 1 3.422 0.000 . . . . . A 453 GLU HA . 25679 1
152 . 1 1 26 26 GLU HB2 H 1 2.109 0.002 . . . . . A 453 GLU HB2 . 25679 1
153 . 1 1 26 26 GLU HB3 H 1 1.760 0.000 . . . . . A 453 GLU HB3 . 25679 1
154 . 1 1 26 26 GLU C C 13 4.135 0.000 . . . . . A 453 GLU C . 25679 1
155 . 1 1 26 26 GLU CD C 13 7.021 0.000 . . . . . A 453 GLU CD . 25679 1
156 . 1 1 27 27 GLU H H 1 2.058 0.000 . . . . . A 454 GLU H . 25679 1
157 . 1 1 27 27 GLU HB2 H 1 1.685 0.000 . . . . . A 454 GLU HB2 . 25679 1
158 . 1 1 27 27 GLU HB3 H 1 1.549 0.000 . . . . . A 454 GLU HB3 . 25679 1
159 . 1 1 27 27 GLU C C 13 5.829 0.000 . . . . . A 454 GLU C . 25679 1
160 . 1 1 27 27 GLU CA C 13 1.924 0.000 . . . . . A 454 GLU CA . 25679 1
161 . 1 1 27 27 GLU CD C 13 8.321 0.000 . . . . . A 454 GLU CD . 25679 1
162 . 1 1 28 28 SER H H 1 3.492 0.000 . . . . . A 455 SER H . 25679 1
163 . 1 1 28 28 SER HB2 H 1 9.182 0.002 . . . . . A 455 SER HB2 . 25679 1
164 . 1 1 28 28 SER C C 13 4.621 0.000 . . . . . A 455 SER C . 25679 1
165 . 1 1 29 29 THR H H 1 4.065 0.000 . . . . . A 456 THR H . 25679 1
166 . 1 1 29 29 THR HG21 H 1 8.289 0.000 . . . . . A 456 THR HG21 . 25679 1
167 . 1 1 29 29 THR HG22 H 1 8.289 0.000 . . . . . A 456 THR HG22 . 25679 1
168 . 1 1 29 29 THR HG23 H 1 8.289 0.000 . . . . . A 456 THR HG23 . 25679 1
169 . 1 1 29 29 THR C C 13 4.780 0.000 . . . . . A 456 THR C . 25679 1
170 . 1 1 29 29 THR CA C 13 0.971 0.000 . . . . . A 456 THR CA . 25679 1
171 . 1 1 30 30 TRP H H 1 3.421 0.007 . . . . . A 457 TRP H . 25679 1
172 . 1 1 30 30 TRP HD1 H 1 9.917 0.000 . . . . . A 457 TRP HD1 . 25679 1
173 . 1 1 30 30 TRP HE1 H 1 6.846 0.000 . . . . . A 457 TRP HE1 . 25679 1
174 . 1 1 30 30 TRP HE3 H 1 6.712 0.000 . . . . . A 457 TRP HE3 . 25679 1
175 . 1 1 30 30 TRP HZ2 H 1 7.972 0.002 . . . . . A 457 TRP HZ2 . 25679 1
176 . 1 1 30 30 TRP C C 13 4.174 0.000 . . . . . A 457 TRP C . 25679 1
177 . 1 1 30 30 TRP CA C 13 2.966 0.003 . . . . . A 457 TRP CA . 25679 1
178 . 1 1 30 30 TRP CD2 C 13 7.177 0.001 . . . . . A 457 TRP CD2 . 25679 1
179 . 1 1 30 30 TRP CE3 C 13 7.849 0.000 . . . . . A 457 TRP CE3 . 25679 1
180 . 1 1 30 30 TRP CZ2 C 13 7.107 0.000 . . . . . A 457 TRP CZ2 . 25679 1
181 . 1 1 31 31 GLU H H 1 1.578 0.000 . . . . . A 458 GLU H . 25679 1
182 . 1 1 31 31 GLU HB2 H 1 1.880 0.000 . . . . . A 458 GLU HB2 . 25679 1
183 . 1 1 31 31 GLU C C 13 2.500 0.000 . . . . . A 458 GLU C . 25679 1
184 . 1 1 31 31 GLU CA C 13 1.498 0.000 . . . . . A 458 GLU CA . 25679 1
185 . 1 1 31 31 GLU CD C 13 8.209 0.000 . . . . . A 458 GLU CD . 25679 1
186 . 1 1 32 32 LYS H H 1 1.242 0.000 . . . . . A 459 LYS H . 25679 1
187 . 1 1 32 32 LYS HB2 H 1 0.823 0.000 . . . . . A 459 LYS HB2 . 25679 1
188 . 1 1 32 32 LYS HB3 H 1 0.347 0.000 . . . . . A 459 LYS HB3 . 25679 1
189 . 1 1 32 32 LYS HD2 H 1 2.599 0.000 . . . . . A 459 LYS HD2 . 25679 1
190 . 1 1 32 32 LYS C C 13 3.705 0.000 . . . . . A 459 LYS C . 25679 1
191 . 1 1 32 32 LYS CA C 13 1.155 0.000 . . . . . A 459 LYS CA . 25679 1
192 . 1 1 33 33 PRO HB2 H 1 -0.061 0.000 . . . . . A 460 PRO HB2 . 25679 1
193 . 1 1 33 33 PRO HB3 H 1 -0.130 0.000 . . . . . A 460 PRO HB3 . 25679 1
194 . 1 1 33 33 PRO HG2 H 1 1.894 0.000 . . . . . A 460 PRO HG2 . 25679 1
195 . 1 1 33 33 PRO HD3 H 1 8.353 0.000 . . . . . A 460 PRO HD3 . 25679 1
196 . 1 1 33 33 PRO C C 13 3.566 0.000 . . . . . A 460 PRO C . 25679 1
197 . 1 1 33 33 PRO CA C 13 0.834 0.000 . . . . . A 460 PRO CA . 25679 1
198 . 1 1 33 33 PRO CG C 13 2.436 0.000 . . . . . A 460 PRO CG . 25679 1
199 . 1 1 33 33 PRO CD C 13 1.155 0.000 . . . . . A 460 PRO CD . 25679 1
200 . 1 1 34 34 GLN H H 1 1.807 0.009 . . . . . A 461 GLN H . 25679 1
201 . 1 1 34 34 GLN HB2 H 1 2.135 0.000 . . . . . A 461 GLN HB2 . 25679 1
202 . 1 1 34 34 GLN HG2 H 1 6.716 0.000 . . . . . A 461 GLN HG2 . 25679 1
203 . 1 1 34 34 GLN HG3 H 1 7.395 0.000 . . . . . A 461 GLN HG3 . 25679 1
204 . 1 1 34 34 GLN HE22 H 1 8.876 0.001 . . . . . A 461 GLN HE22 . 25679 1
205 . 1 1 34 34 GLN C C 13 3.933 0.000 . . . . . A 461 GLN C . 25679 1
206 . 1 1 34 34 GLN CA C 13 1.733 0.000 . . . . . A 461 GLN CA . 25679 1
207 . 1 1 35 35 GLU H H 1 1.843 0.000 . . . . . A 462 GLU H . 25679 1
208 . 1 1 35 35 GLU HB2 H 1 2.097 0.000 . . . . . A 462 GLU HB2 . 25679 1
209 . 1 1 35 35 GLU C C 13 4.192 0.000 . . . . . A 462 GLU C . 25679 1
210 . 1 1 35 35 GLU CA C 13 1.780 0.000 . . . . . A 462 GLU CA . 25679 1
211 . 1 1 35 35 GLU CD C 13 7.367 0.000 . . . . . A 462 GLU CD . 25679 1
212 . 1 1 36 36 LEU H H 1 1.135 0.000 . . . . . A 463 LEU H . 25679 1
213 . 1 1 36 36 LEU HB2 H 1 1.386 0.000 . . . . . A 463 LEU HB2 . 25679 1
214 . 1 1 36 36 LEU HB3 H 1 0.647 0.000 . . . . . A 463 LEU HB3 . 25679 1
215 . 1 1 36 36 LEU HD21 H 1 7.439 0.000 . . . . . A 463 LEU HD21 . 25679 1
216 . 1 1 36 36 LEU HD22 H 1 7.439 0.000 . . . . . A 463 LEU HD22 . 25679 1
217 . 1 1 36 36 LEU HD23 H 1 7.439 0.000 . . . . . A 463 LEU HD23 . 25679 1
218 . 1 1 36 36 LEU C C 13 3.750 0.000 . . . . . A 463 LEU C . 25679 1
219 . 1 1 36 36 LEU CA C 13 1.056 0.000 . . . . . A 463 LEU CA . 25679 1
220 . 1 1 37 37 LYS H H 1 1.580 0.000 . . . . . A 464 LYS H . 25679 1
221 . 1 1 37 37 LYS HB2 H 1 1.335 0.083 . . . . . A 464 LYS HB2 . 25679 1
222 . 1 1 37 37 LYS HB3 H 1 1.028 0.000 . . . . . A 464 LYS HB3 . 25679 1
223 . 1 1 37 37 LYS HG2 H 1 1.363 0.000 . . . . . A 464 LYS HG2 . 25679 1
224 . 1 1 37 37 LYS CA C 13 1.505 0.018 . . . . . A 464 LYS CA . 25679 1
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