data_52877
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52877
_Entry.Title
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for p53 TAD
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2025-01-21
_Entry.Accession_date 2025-01-21
_Entry.Last_release_date 2025-01-22
_Entry.Original_release_date 2025-01-22
_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 Fanni Sebak . . . 0000-0001-9252-9961 52877
2 Andrea Bodor . . . 0000-0002-7422-298X 52877
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52877
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 166 52877
'15N chemical shifts' 51 52877
'1H chemical shifts' 101 52877
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2025-02-24 . original BMRB . 52877
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52877
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 32511842
_Citation.DOI 10.1002/cbic.202000348
_Citation.Full_citation .
_Citation.Title
;
Tumor-Suppressor p53TAD
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Chembiochem
_Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology'
_Citation.Journal_volume 21
_Citation.Journal_issue 21
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1439-7633
_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 3087
_Citation.Page_last 3095
_Citation.Year 2020
_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 Erika Dudas E. F. . . 52877 1
2 Gyula Palfy G. . . . 52877 1
3 Dora Menyhard D. K. . . 52877 1
4 Fanni Sebak F. . . . 52877 1
5 Peter Ecsedi P. . . . 52877 1
6 Laszlo Nyitray L. . . . 52877 1
7 Andrea Bodor A. . . . 52877 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52877
_Assembly.ID 1
_Assembly.Name 'p53 TAD'
_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 'p53 TAD' 1 $entity_1 . . yes native no no . . . 52877 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52877
_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
;
GSMEEPQSDPSVEPPLSQET
FSDLWKLLPENNVLSPLPSQ
AMDDLMLSPDDIEQWFTEDP
GP
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq
;
-1,G
0,S
1,M
.......
58,P
59,G
60,P
;
_Entity.Polymer_author_seq_details 'Residues -1-0 represent a non-native affinity tag.'
_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 62
_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 .
_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_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 -1 GLY . 52877 1
2 0 SER . 52877 1
3 1 MET . 52877 1
4 2 GLU . 52877 1
5 3 GLU . 52877 1
6 4 PRO . 52877 1
7 5 GLN . 52877 1
8 6 SER . 52877 1
9 7 ASP . 52877 1
10 8 PRO . 52877 1
11 9 SER . 52877 1
12 10 VAL . 52877 1
13 11 GLU . 52877 1
14 12 PRO . 52877 1
15 13 PRO . 52877 1
16 14 LEU . 52877 1
17 15 SER . 52877 1
18 16 GLN . 52877 1
19 17 GLU . 52877 1
20 18 THR . 52877 1
21 19 PHE . 52877 1
22 20 SER . 52877 1
23 21 ASP . 52877 1
24 22 LEU . 52877 1
25 23 TRP . 52877 1
26 24 LYS . 52877 1
27 25 LEU . 52877 1
28 26 LEU . 52877 1
29 27 PRO . 52877 1
30 28 GLU . 52877 1
31 29 ASN . 52877 1
32 30 ASN . 52877 1
33 31 VAL . 52877 1
34 32 LEU . 52877 1
35 33 SER . 52877 1
36 34 PRO . 52877 1
37 35 LEU . 52877 1
38 36 PRO . 52877 1
39 37 SER . 52877 1
40 38 GLN . 52877 1
41 39 ALA . 52877 1
42 40 MET . 52877 1
43 41 ASP . 52877 1
44 42 ASP . 52877 1
45 43 LEU . 52877 1
46 44 MET . 52877 1
47 45 LEU . 52877 1
48 46 SER . 52877 1
49 47 PRO . 52877 1
50 48 ASP . 52877 1
51 49 ASP . 52877 1
52 50 ILE . 52877 1
53 51 GLU . 52877 1
54 52 GLN . 52877 1
55 53 TRP . 52877 1
56 54 PHE . 52877 1
57 55 THR . 52877 1
58 56 GLU . 52877 1
59 57 ASP . 52877 1
60 58 PRO . 52877 1
61 59 GLY . 52877 1
62 60 PRO . 52877 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 52877 1
. SER 2 2 52877 1
. MET 3 3 52877 1
. GLU 4 4 52877 1
. GLU 5 5 52877 1
. PRO 6 6 52877 1
. GLN 7 7 52877 1
. SER 8 8 52877 1
. ASP 9 9 52877 1
. PRO 10 10 52877 1
. SER 11 11 52877 1
. VAL 12 12 52877 1
. GLU 13 13 52877 1
. PRO 14 14 52877 1
. PRO 15 15 52877 1
. LEU 16 16 52877 1
. SER 17 17 52877 1
. GLN 18 18 52877 1
. GLU 19 19 52877 1
. THR 20 20 52877 1
. PHE 21 21 52877 1
. SER 22 22 52877 1
. ASP 23 23 52877 1
. LEU 24 24 52877 1
. TRP 25 25 52877 1
. LYS 26 26 52877 1
. LEU 27 27 52877 1
. LEU 28 28 52877 1
. PRO 29 29 52877 1
. GLU 30 30 52877 1
. ASN 31 31 52877 1
. ASN 32 32 52877 1
. VAL 33 33 52877 1
. LEU 34 34 52877 1
. SER 35 35 52877 1
. PRO 36 36 52877 1
. LEU 37 37 52877 1
. PRO 38 38 52877 1
. SER 39 39 52877 1
. GLN 40 40 52877 1
. ALA 41 41 52877 1
. MET 42 42 52877 1
. ASP 43 43 52877 1
. ASP 44 44 52877 1
. LEU 45 45 52877 1
. MET 46 46 52877 1
. LEU 47 47 52877 1
. SER 48 48 52877 1
. PRO 49 49 52877 1
. ASP 50 50 52877 1
. ASP 51 51 52877 1
. ILE 52 52 52877 1
. GLU 53 53 52877 1
. GLN 54 54 52877 1
. TRP 55 55 52877 1
. PHE 56 56 52877 1
. THR 57 57 52877 1
. GLU 58 58 52877 1
. ASP 59 59 52877 1
. PRO 60 60 52877 1
. GLY 61 61 52877 1
. PRO 62 62 52877 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 52877
_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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52877 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 52877
_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 . . . plasmid . . pETARA . . . 52877 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52877
_Sample.ID 1
_Sample.Name sample_1
_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 'p53 TAD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52877 1
2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52877 1
3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 52877 1
4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 52877 1
5 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 52877 1
6 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 52877 1
7 'calcium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 52877 1
8 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 52877 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 52877
_Sample_condition_list.ID 1
_Sample_condition_list.Name sample_condition_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 52877 1
pressure 1 . atm 52877 1
temperature 313 . K 52877 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52877
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version 3.6
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 52877 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 52877
_Software.ID 2
_Software.Type .
_Software.Name CARA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52877 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 52877
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'Bruker 700'
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 52877
_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 . . . . . . . . . . . . . . . . . 52877 1
2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52877 1
3 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52877 1
4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52877 1
5 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52877 1
6 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52877 1
7 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52877 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 52877
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name ref_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
C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52877 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52877 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52877 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 52877
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 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' . . . 52877 1
2 '3D HNCACB' . . . 52877 1
3 '3D HN(CO)CACB' . . . 52877 1
4 '3D HNCO' . . . 52877 1
5 '3D HN(CA)CO' . . . 52877 1
6 '3D HNCA' . . . 52877 1
7 '3D HN(CO)CA' . . . 52877 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 . . 52877 1
2 $software_2 . . 52877 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 2 2 SER C C 13 174.583 0.3 . 1 . . . . . 0 SER C . 52877 1
2 . 1 . 1 2 2 SER CA C 13 58.224 0.3 . 1 . . . . . 0 SER CA . 52877 1
3 . 1 . 1 2 2 SER CB C 13 63.703 0.3 . 1 . . . . . 0 SER CB . 52877 1
4 . 1 . 1 3 3 MET H H 1 8.469 0.02 . 1 . . . . . 1 MET H . 52877 1
5 . 1 . 1 3 3 MET HA H 1 4.457 0.02 . 1 . . . . . 1 MET HA . 52877 1
6 . 1 . 1 3 3 MET C C 13 176.031 0.3 . 1 . . . . . 1 MET C . 52877 1
7 . 1 . 1 3 3 MET CA C 13 55.774 0.3 . 1 . . . . . 1 MET CA . 52877 1
8 . 1 . 1 3 3 MET CB C 13 32.699 0.3 . 1 . . . . . 1 MET CB . 52877 1
9 . 1 . 1 3 3 MET N N 15 121.662 0.3 . 1 . . . . . 1 MET N . 52877 1
10 . 1 . 1 4 4 GLU H H 1 8.281 0.02 . 1 . . . . . 2 GLU H . 52877 1
11 . 1 . 1 4 4 GLU HA H 1 4.273 0.02 . 1 . . . . . 2 GLU HA . 52877 1
12 . 1 . 1 4 4 GLU C C 13 176.075 0.3 . 1 . . . . . 2 GLU C . 52877 1
13 . 1 . 1 4 4 GLU CA C 13 56.123 0.3 . 1 . . . . . 2 GLU CA . 52877 1
14 . 1 . 1 4 4 GLU CB C 13 30.112 0.3 . 1 . . . . . 2 GLU CB . 52877 1
15 . 1 . 1 4 4 GLU N N 15 121.176 0.3 . 1 . . . . . 2 GLU N . 52877 1
16 . 1 . 1 5 5 GLU H H 1 8.188 0.02 . 1 . . . . . 3 GLU H . 52877 1
17 . 1 . 1 5 5 GLU HA H 1 4.558 0.02 . 1 . . . . . 3 GLU HA . 52877 1
18 . 1 . 1 5 5 GLU CA C 13 54.276 0.3 . 1 . . . . . 3 GLU CA . 52877 1
19 . 1 . 1 5 5 GLU CB C 13 29.973 0.3 . 1 . . . . . 3 GLU CB . 52877 1
20 . 1 . 1 5 5 GLU N N 15 122.839 0.3 . 1 . . . . . 3 GLU N . 52877 1
21 . 1 . 1 6 6 PRO C C 13 176.947 0.3 . 1 . . . . . 4 PRO C . 52877 1
22 . 1 . 1 6 6 PRO CA C 13 63.282 0.3 . 1 . . . . . 4 PRO CA . 52877 1
23 . 1 . 1 6 6 PRO CB C 13 32.025 0.3 . 1 . . . . . 4 PRO CB . 52877 1
24 . 1 . 1 7 7 GLN H H 1 8.423 0.02 . 1 . . . . . 5 GLN H . 52877 1
25 . 1 . 1 7 7 GLN HA H 1 4.322 0.02 . 1 . . . . . 5 GLN HA . 52877 1
26 . 1 . 1 7 7 GLN C C 13 175.957 0.3 . 1 . . . . . 5 GLN C . 52877 1
27 . 1 . 1 7 7 GLN CA C 13 55.447 0.3 . 1 . . . . . 5 GLN CA . 52877 1
28 . 1 . 1 7 7 GLN CB C 13 29.414 0.3 . 1 . . . . . 5 GLN CB . 52877 1
29 . 1 . 1 7 7 GLN N N 15 120.537 0.3 . 1 . . . . . 5 GLN N . 52877 1
30 . 1 . 1 8 8 SER H H 1 8.241 0.02 . 1 . . . . . 6 SER H . 52877 1
31 . 1 . 1 8 8 SER HA H 1 4.413 0.02 . 1 . . . . . 6 SER HA . 52877 1
32 . 1 . 1 8 8 SER C C 13 173.727 0.3 . 1 . . . . . 6 SER C . 52877 1
33 . 1 . 1 8 8 SER CA C 13 58.059 0.3 . 1 . . . . . 6 SER CA . 52877 1
34 . 1 . 1 8 8 SER CB C 13 63.872 0.3 . 1 . . . . . 6 SER CB . 52877 1
35 . 1 . 1 8 8 SER N N 15 117.245 0.3 . 1 . . . . . 6 SER N . 52877 1
36 . 1 . 1 9 9 ASP H H 1 8.293 0.02 . 1 . . . . . 7 ASP H . 52877 1
37 . 1 . 1 9 9 ASP HA H 1 4.882 0.02 . 1 . . . . . 7 ASP HA . 52877 1
38 . 1 . 1 9 9 ASP CA C 13 51.981 0.3 . 1 . . . . . 7 ASP CA . 52877 1
39 . 1 . 1 9 9 ASP CB C 13 41.124 0.3 . 1 . . . . . 7 ASP CB . 52877 1
40 . 1 . 1 9 9 ASP N N 15 123.393 0.3 . 1 . . . . . 7 ASP N . 52877 1
41 . 1 . 1 10 10 PRO C C 13 177.109 0.3 . 1 . . . . . 8 PRO C . 52877 1
42 . 1 . 1 10 10 PRO CA C 13 63.232 0.3 . 1 . . . . . 8 PRO CA . 52877 1
43 . 1 . 1 10 10 PRO CB C 13 32.025 0.3 . 1 . . . . . 8 PRO CB . 52877 1
44 . 1 . 1 11 11 SER H H 1 8.432 0.02 . 1 . . . . . 9 SER H . 52877 1
45 . 1 . 1 11 11 SER HA H 1 4.368 0.02 . 1 . . . . . 9 SER HA . 52877 1
46 . 1 . 1 11 11 SER C C 13 174.539 0.3 . 1 . . . . . 9 SER C . 52877 1
47 . 1 . 1 11 11 SER CA C 13 58.901 0.3 . 1 . . . . . 9 SER CA . 52877 1
48 . 1 . 1 11 11 SER CB C 13 63.788 0.3 . 1 . . . . . 9 SER CB . 52877 1
49 . 1 . 1 11 11 SER N N 15 115.737 0.3 . 1 . . . . . 9 SER N . 52877 1
50 . 1 . 1 12 12 VAL H H 1 7.777 0.02 . 1 . . . . . 10 VAL H . 52877 1
51 . 1 . 1 12 12 VAL HA H 1 4.137 0.02 . 1 . . . . . 10 VAL HA . 52877 1
52 . 1 . 1 12 12 VAL C C 13 175.735 0.3 . 1 . . . . . 10 VAL C . 52877 1
53 . 1 . 1 12 12 VAL CA C 13 62.018 0.3 . 1 . . . . . 10 VAL CA . 52877 1
54 . 1 . 1 12 12 VAL CB C 13 32.615 0.3 . 1 . . . . . 10 VAL CB . 52877 1
55 . 1 . 1 12 12 VAL N N 15 120.741 0.3 . 1 . . . . . 10 VAL N . 52877 1
56 . 1 . 1 13 13 GLU H H 1 8.198 0.02 . 1 . . . . . 11 GLU H . 52877 1
57 . 1 . 1 13 13 GLU HA H 1 4.552 0.02 . 1 . . . . . 11 GLU HA . 52877 1
58 . 1 . 1 13 13 GLU CA C 13 53.866 0.3 . 1 . . . . . 11 GLU CA . 52877 1
59 . 1 . 1 13 13 GLU CB C 13 29.492 0.3 . 1 . . . . . 11 GLU CB . 52877 1
60 . 1 . 1 13 13 GLU N N 15 125.583 0.3 . 1 . . . . . 11 GLU N . 52877 1
61 . 1 . 1 15 15 PRO C C 13 176.932 0.3 . 1 . . . . . 13 PRO C . 52877 1
62 . 1 . 1 15 15 PRO CA C 13 62.719 0.3 . 1 . . . . . 13 PRO CA . 52877 1
63 . 1 . 1 15 15 PRO CB C 13 31.759 0.3 . 1 . . . . . 13 PRO CB . 52877 1
64 . 1 . 1 16 16 LEU H H 1 8.194 0.02 . 1 . . . . . 14 LEU H . 52877 1
65 . 1 . 1 16 16 LEU HA H 1 4.282 0.02 . 1 . . . . . 14 LEU HA . 52877 1
66 . 1 . 1 16 16 LEU C C 13 177.523 0.3 . 1 . . . . . 14 LEU C . 52877 1
67 . 1 . 1 16 16 LEU CA C 13 54.848 0.3 . 1 . . . . . 14 LEU CA . 52877 1
68 . 1 . 1 16 16 LEU CB C 13 42.298 0.3 . 1 . . . . . 14 LEU CB . 52877 1
69 . 1 . 1 16 16 LEU N N 15 122.066 0.3 . 1 . . . . . 14 LEU N . 52877 1
70 . 1 . 1 17 17 SER H H 1 8.196 0.02 . 1 . . . . . 15 SER H . 52877 1
71 . 1 . 1 17 17 SER HA H 1 4.413 0.02 . 1 . . . . . 15 SER HA . 52877 1
72 . 1 . 1 17 17 SER C C 13 174.598 0.3 . 1 . . . . . 15 SER C . 52877 1
73 . 1 . 1 17 17 SER CA C 13 57.974 0.3 . 1 . . . . . 15 SER CA . 52877 1
74 . 1 . 1 17 17 SER CB C 13 63.788 0.3 . 1 . . . . . 15 SER CB . 52877 1
75 . 1 . 1 17 17 SER N N 15 116.261 0.3 . 1 . . . . . 15 SER N . 52877 1
76 . 1 . 1 18 18 GLN H H 1 8.363 0.02 . 1 . . . . . 16 GLN H . 52877 1
77 . 1 . 1 18 18 GLN HA H 1 4.302 0.02 . 1 . . . . . 16 GLN HA . 52877 1
78 . 1 . 1 18 18 GLN C C 13 176.001 0.3 . 1 . . . . . 16 GLN C . 52877 1
79 . 1 . 1 18 18 GLN CA C 13 55.783 0.3 . 1 . . . . . 16 GLN CA . 52877 1
80 . 1 . 1 18 18 GLN CB C 13 29.486 0.3 . 1 . . . . . 16 GLN CB . 52877 1
81 . 1 . 1 18 18 GLN N N 15 122.163 0.3 . 1 . . . . . 16 GLN N . 52877 1
82 . 1 . 1 19 19 GLU H H 1 8.377 0.02 . 1 . . . . . 17 GLU H . 52877 1
83 . 1 . 1 19 19 GLU HA H 1 4.262 0.02 . 1 . . . . . 17 GLU HA . 52877 1
84 . 1 . 1 19 19 GLU C C 13 176.563 0.3 . 1 . . . . . 17 GLU C . 52877 1
85 . 1 . 1 19 19 GLU CA C 13 56.670 0.3 . 1 . . . . . 17 GLU CA . 52877 1
86 . 1 . 1 19 19 GLU CB C 13 29.919 0.3 . 1 . . . . . 17 GLU CB . 52877 1
87 . 1 . 1 19 19 GLU N N 15 121.561 0.3 . 1 . . . . . 17 GLU N . 52877 1
88 . 1 . 1 20 20 THR H H 1 7.993 0.02 . 1 . . . . . 18 THR H . 52877 1
89 . 1 . 1 20 20 THR HA H 1 4.227 0.02 . 1 . . . . . 18 THR HA . 52877 1
90 . 1 . 1 20 20 THR C C 13 174.362 0.3 . 1 . . . . . 18 THR C . 52877 1
91 . 1 . 1 20 20 THR CA C 13 61.934 0.3 . 1 . . . . . 18 THR CA . 52877 1
92 . 1 . 1 20 20 THR CB C 13 69.685 0.3 . 1 . . . . . 18 THR CB . 52877 1
93 . 1 . 1 20 20 THR N N 15 114.488 0.3 . 1 . . . . . 18 THR N . 52877 1
94 . 1 . 1 21 21 PHE H H 1 8.122 0.02 . 1 . . . . . 19 PHE H . 52877 1
95 . 1 . 1 21 21 PHE HA H 1 4.552 0.02 . 1 . . . . . 19 PHE HA . 52877 1
96 . 1 . 1 21 21 PHE C C 13 175.854 0.3 . 1 . . . . . 19 PHE C . 52877 1
97 . 1 . 1 21 21 PHE CA C 13 57.764 0.3 . 1 . . . . . 19 PHE CA . 52877 1
98 . 1 . 1 21 21 PHE N N 15 122.020 0.3 . 1 . . . . . 19 PHE N . 52877 1
99 . 1 . 1 22 22 SER H H 1 8.004 0.02 . 1 . . . . . 20 SER H . 52877 1
100 . 1 . 1 22 22 SER HA H 1 4.276 0.02 . 1 . . . . . 20 SER HA . 52877 1
101 . 1 . 1 22 22 SER C C 13 174.48 0.3 . 1 . . . . . 20 SER C . 52877 1
102 . 1 . 1 22 22 SER CA C 13 58.396 0.3 . 1 . . . . . 20 SER CA . 52877 1
103 . 1 . 1 22 22 SER CB C 13 63.788 0.3 . 1 . . . . . 20 SER CB . 52877 1
104 . 1 . 1 22 22 SER N N 15 116.437 0.3 . 1 . . . . . 20 SER N . 52877 1
105 . 1 . 1 23 23 ASP H H 1 8.174 0.02 . 1 . . . . . 21 ASP H . 52877 1
106 . 1 . 1 23 23 ASP HA H 1 4.504 0.02 . 1 . . . . . 21 ASP HA . 52877 1
107 . 1 . 1 23 23 ASP C C 13 176.732 0.3 . 1 . . . . . 21 ASP C . 52877 1
108 . 1 . 1 23 23 ASP CA C 13 54.826 0.3 . 1 . . . . . 21 ASP CA . 52877 1
109 . 1 . 1 23 23 ASP CB C 13 40.413 0.3 . 1 . . . . . 21 ASP CB . 52877 1
110 . 1 . 1 23 23 ASP N N 15 121.857 0.3 . 1 . . . . . 21 ASP N . 52877 1
111 . 1 . 1 24 24 LEU H H 1 7.860 0.02 . 1 . . . . . 22 LEU H . 52877 1
112 . 1 . 1 24 24 LEU HA H 1 4.037 0.02 . 1 . . . . . 22 LEU HA . 52877 1
113 . 1 . 1 24 24 LEU C C 13 177.859 0.3 . 1 . . . . . 22 LEU C . 52877 1
114 . 1 . 1 24 24 LEU CA C 13 56.795 0.3 . 1 . . . . . 22 LEU CA . 52877 1
115 . 1 . 1 24 24 LEU CB C 13 41.714 0.3 . 1 . . . . . 22 LEU CB . 52877 1
116 . 1 . 1 24 24 LEU N N 15 120.986 0.3 . 1 . . . . . 22 LEU N . 52877 1
117 . 1 . 1 25 25 TRP H H 1 7.762 0.02 . 1 . . . . . 23 TRP H . 52877 1
118 . 1 . 1 25 25 TRP HA H 1 4.512 0.02 . 1 . . . . . 23 TRP HA . 52877 1
119 . 1 . 1 25 25 TRP C C 13 176.592 0.3 . 1 . . . . . 23 TRP C . 52877 1
120 . 1 . 1 25 25 TRP CA C 13 57.300 0.3 . 1 . . . . . 23 TRP CA . 52877 1
121 . 1 . 1 25 25 TRP CB C 13 28.824 0.3 . 1 . . . . . 23 TRP CB . 52877 1
122 . 1 . 1 25 25 TRP N N 15 119.001 0.3 . 1 . . . . . 23 TRP N . 52877 1
123 . 1 . 1 26 26 LYS H H 1 7.533 0.02 . 1 . . . . . 24 LYS H . 52877 1
124 . 1 . 1 26 26 LYS HA H 1 4.040 0.02 . 1 . . . . . 24 LYS HA . 52877 1
125 . 1 . 1 26 26 LYS C C 13 176.119 0.3 . 1 . . . . . 24 LYS C . 52877 1
126 . 1 . 1 26 26 LYS CA C 13 56.795 0.3 . 1 . . . . . 24 LYS CA . 52877 1
127 . 1 . 1 26 26 LYS CB C 13 32.699 0.3 . 1 . . . . . 24 LYS CB . 52877 1
128 . 1 . 1 26 26 LYS N N 15 120.261 0.3 . 1 . . . . . 24 LYS N . 52877 1
129 . 1 . 1 27 27 LEU H H 1 7.767 0.02 . 1 . . . . . 25 LEU H . 52877 1
130 . 1 . 1 27 27 LEU HA H 1 4.225 0.02 . 1 . . . . . 25 LEU HA . 52877 1
131 . 1 . 1 27 27 LEU C C 13 176.917 0.3 . 1 . . . . . 25 LEU C . 52877 1
132 . 1 . 1 27 27 LEU CA C 13 54.908 0.3 . 1 . . . . . 25 LEU CA . 52877 1
133 . 1 . 1 27 27 LEU CB C 13 42.196 0.3 . 1 . . . . . 25 LEU CB . 52877 1
134 . 1 . 1 27 27 LEU N N 15 120.729 0.3 . 1 . . . . . 25 LEU N . 52877 1
135 . 1 . 1 28 28 LEU H H 1 7.829 0.02 . 1 . . . . . 26 LEU H . 52877 1
136 . 1 . 1 28 28 LEU HA H 1 4.556 0.02 . 1 . . . . . 26 LEU HA . 52877 1
137 . 1 . 1 28 28 LEU CA C 13 53.041 0.3 . 1 . . . . . 26 LEU CA . 52877 1
138 . 1 . 1 28 28 LEU CB C 13 41.68 0.3 . 1 . . . . . 26 LEU CB . 52877 1
139 . 1 . 1 28 28 LEU N N 15 123.356 0.3 . 1 . . . . . 26 LEU N . 52877 1
140 . 1 . 1 29 29 PRO C C 13 177.331 0.3 . 1 . . . . . 27 PRO C . 52877 1
141 . 1 . 1 29 29 PRO CA C 13 63.535 0.3 . 1 . . . . . 27 PRO CA . 52877 1
142 . 1 . 1 29 29 PRO CB C 13 31.857 0.3 . 1 . . . . . 27 PRO CB . 52877 1
143 . 1 . 1 30 30 GLU H H 1 8.527 0.02 . 1 . . . . . 28 GLU H . 52877 1
144 . 1 . 1 30 30 GLU HA H 1 4.181 0.02 . 1 . . . . . 28 GLU HA . 52877 1
145 . 1 . 1 30 30 GLU C C 13 176.326 0.3 . 1 . . . . . 28 GLU C . 52877 1
146 . 1 . 1 30 30 GLU CA C 13 56.879 0.3 . 1 . . . . . 28 GLU CA . 52877 1
147 . 1 . 1 30 30 GLU CB C 13 29.751 0.3 . 1 . . . . . 28 GLU CB . 52877 1
148 . 1 . 1 30 30 GLU N N 15 119.619 0.3 . 1 . . . . . 28 GLU N . 52877 1
149 . 1 . 1 31 31 ASN H H 1 8.214 0.02 . 1 . . . . . 29 ASN H . 52877 1
150 . 1 . 1 31 31 ASN HA H 1 4.696 0.02 . 1 . . . . . 29 ASN HA . 52877 1
151 . 1 . 1 31 31 ASN C C 13 174.775 0.3 . 1 . . . . . 29 ASN C . 52877 1
152 . 1 . 1 31 31 ASN CA C 13 52.919 0.3 . 1 . . . . . 29 ASN CA . 52877 1
153 . 1 . 1 31 31 ASN CB C 13 38.850 0.3 . 1 . . . . . 29 ASN CB . 52877 1
154 . 1 . 1 31 31 ASN N N 15 118.622 0.3 . 1 . . . . . 29 ASN N . 52877 1
155 . 1 . 1 32 32 ASN H H 1 8.211 0.02 . 1 . . . . . 30 ASN H . 52877 1
156 . 1 . 1 32 32 ASN HA H 1 4.65 0.02 . 1 . . . . . 30 ASN HA . 52877 1
157 . 1 . 1 32 32 ASN C C 13 174.894 0.3 . 1 . . . . . 30 ASN C . 52877 1
158 . 1 . 1 32 32 ASN CA C 13 53.341 0.3 . 1 . . . . . 30 ASN CA . 52877 1
159 . 1 . 1 32 32 ASN CB C 13 39.271 0.3 . 1 . . . . . 30 ASN CB . 52877 1
160 . 1 . 1 32 32 ASN N N 15 119.238 0.3 . 1 . . . . . 30 ASN N . 52877 1
161 . 1 . 1 33 33 VAL H H 1 7.920 0.02 . 1 . . . . . 31 VAL H . 52877 1
162 . 1 . 1 33 33 VAL HA H 1 4.077 0.02 . 1 . . . . . 31 VAL HA . 52877 1
163 . 1 . 1 33 33 VAL C C 13 175.927 0.3 . 1 . . . . . 31 VAL C . 52877 1
164 . 1 . 1 33 33 VAL CA C 13 62.271 0.3 . 1 . . . . . 31 VAL CA . 52877 1
165 . 1 . 1 33 33 VAL CB C 13 32.483 0.3 . 1 . . . . . 31 VAL CB . 52877 1
166 . 1 . 1 33 33 VAL N N 15 119.712 0.3 . 1 . . . . . 31 VAL N . 52877 1
167 . 1 . 1 34 34 LEU H H 1 8.151 0.02 . 1 . . . . . 32 LEU H . 52877 1
168 . 1 . 1 34 34 LEU HA H 1 4.363 0.02 . 1 . . . . . 32 LEU HA . 52877 1
169 . 1 . 1 34 34 LEU C C 13 176.976 0.3 . 1 . . . . . 32 LEU C . 52877 1
170 . 1 . 1 34 34 LEU CA C 13 54.773 0.3 . 1 . . . . . 32 LEU CA . 52877 1
171 . 1 . 1 34 34 LEU CB C 13 42.304 0.3 . 1 . . . . . 32 LEU CB . 52877 1
172 . 1 . 1 34 34 LEU N N 15 125.066 0.3 . 1 . . . . . 32 LEU N . 52877 1
173 . 1 . 1 35 35 SER H H 1 8.080 0.02 . 1 . . . . . 33 SER H . 52877 1
174 . 1 . 1 35 35 SER HA H 1 4.699 0.02 . 1 . . . . . 33 SER HA . 52877 1
175 . 1 . 1 35 35 SER CA C 13 55.784 0.3 . 1 . . . . . 33 SER CA . 52877 1
176 . 1 . 1 35 35 SER CB C 13 63.366 0.3 . 1 . . . . . 33 SER CB . 52877 1
177 . 1 . 1 35 35 SER N N 15 117.636 0.3 . 1 . . . . . 33 SER N . 52877 1
178 . 1 . 1 36 36 PRO C C 13 176.666 0.3 . 1 . . . . . 34 PRO C . 52877 1
179 . 1 . 1 36 36 PRO CA C 13 62.944 0.3 . 1 . . . . . 34 PRO CA . 52877 1
180 . 1 . 1 36 36 PRO CB C 13 31.809 0.3 . 1 . . . . . 34 PRO CB . 52877 1
181 . 1 . 1 37 37 LEU H H 1 8.149 0.02 . 1 . . . . . 35 LEU H . 52877 1
182 . 1 . 1 37 37 LEU HA H 1 4.552 0.02 . 1 . . . . . 35 LEU HA . 52877 1
183 . 1 . 1 37 37 LEU CA C 13 52.919 0.3 . 1 . . . . . 35 LEU CA . 52877 1
184 . 1 . 1 37 37 LEU CB C 13 41.691 0.3 . 1 . . . . . 35 LEU CB . 52877 1
185 . 1 . 1 37 37 LEU N N 15 123.308 0.3 . 1 . . . . . 35 LEU N . 52877 1
186 . 1 . 1 38 38 PRO C C 13 177.05 0.3 . 1 . . . . . 36 PRO C . 52877 1
187 . 1 . 1 38 38 PRO CA C 13 62.44 0.3 . 1 . . . . . 36 PRO CA . 52877 1
188 . 1 . 1 38 38 PRO CB C 13 31.857 0.3 . 1 . . . . . 36 PRO CB . 52877 1
189 . 1 . 1 39 39 SER H H 1 8.198 0.02 . 1 . . . . . 37 SER H . 52877 1
190 . 1 . 1 39 39 SER HA H 1 4.365 0.02 . 1 . . . . . 37 SER HA . 52877 1
191 . 1 . 1 39 39 SER C C 13 174.716 0.3 . 1 . . . . . 37 SER C . 52877 1
192 . 1 . 1 39 39 SER CA C 13 58.396 0.3 . 1 . . . . . 37 SER CA . 52877 1
193 . 1 . 1 39 39 SER CB C 13 63.872 0.3 . 1 . . . . . 37 SER CB . 52877 1
194 . 1 . 1 39 39 SER N N 15 115.266 0.3 . 1 . . . . . 37 SER N . 52877 1
195 . 1 . 1 40 40 GLN H H 1 8.257 0.02 . 1 . . . . . 38 GLN H . 52877 1
196 . 1 . 1 40 40 GLN HA H 1 4.323 0.02 . 1 . . . . . 38 GLN HA . 52877 1
197 . 1 . 1 40 40 GLN C C 13 175.529 0.3 . 1 . . . . . 38 GLN C . 52877 1
198 . 1 . 1 40 40 GLN CA C 13 55.678 0.3 . 1 . . . . . 38 GLN CA . 52877 1
199 . 1 . 1 40 40 GLN CB C 13 29.485 0.3 . 1 . . . . . 38 GLN CB . 52877 1
200 . 1 . 1 40 40 GLN N N 15 121.833 0.3 . 1 . . . . . 38 GLN N . 52877 1
201 . 1 . 1 41 41 ALA H H 1 8.188 0.02 . 1 . . . . . 39 ALA H . 52877 1
202 . 1 . 1 41 41 ALA HA H 1 4.309 0.02 . 1 . . . . . 39 ALA HA . 52877 1
203 . 1 . 1 41 41 ALA C C 13 177.715 0.3 . 1 . . . . . 39 ALA C . 52877 1
204 . 1 . 1 41 41 ALA CA C 13 52.326 0.3 . 1 . . . . . 39 ALA CA . 52877 1
205 . 1 . 1 41 41 ALA CB C 13 19.182 0.3 . 1 . . . . . 39 ALA CB . 52877 1
206 . 1 . 1 41 41 ALA N N 15 124.809 0.3 . 1 . . . . . 39 ALA N . 52877 1
207 . 1 . 1 42 42 MET H H 1 8.216 0.02 . 1 . . . . . 40 MET H . 52877 1
208 . 1 . 1 42 42 MET HA H 1 4.413 0.02 . 1 . . . . . 40 MET HA . 52877 1
209 . 1 . 1 42 42 MET C C 13 176.149 0.3 . 1 . . . . . 40 MET C . 52877 1
210 . 1 . 1 42 42 MET CA C 13 55.615 0.3 . 1 . . . . . 40 MET CA . 52877 1
211 . 1 . 1 42 42 MET CB C 13 32.868 0.3 . 1 . . . . . 40 MET CB . 52877 1
212 . 1 . 1 42 42 MET N N 15 119.235 0.3 . 1 . . . . . 40 MET N . 52877 1
213 . 1 . 1 43 43 ASP H H 1 8.164 0.02 . 1 . . . . . 41 ASP H . 52877 1
214 . 1 . 1 43 43 ASP HA H 1 4.507 0.02 . 1 . . . . . 41 ASP HA . 52877 1
215 . 1 . 1 43 43 ASP C C 13 176.127 0.3 . 1 . . . . . 41 ASP C . 52877 1
216 . 1 . 1 43 43 ASP CA C 13 54.719 0.3 . 1 . . . . . 41 ASP CA . 52877 1
217 . 1 . 1 43 43 ASP CB C 13 41.040 0.3 . 1 . . . . . 41 ASP CB . 52877 1
218 . 1 . 1 43 43 ASP N N 15 120.685 0.3 . 1 . . . . . 41 ASP N . 52877 1
219 . 1 . 1 44 44 ASP H H 1 8.152 0.02 . 1 . . . . . 42 ASP H . 52877 1
220 . 1 . 1 44 44 ASP HA H 1 4.413 0.02 . 1 . . . . . 42 ASP HA . 52877 1
221 . 1 . 1 44 44 ASP C C 13 176.326 0.3 . 1 . . . . . 42 ASP C . 52877 1
222 . 1 . 1 44 44 ASP CA C 13 54.773 0.3 . 1 . . . . . 42 ASP CA . 52877 1
223 . 1 . 1 44 44 ASP CB C 13 40.872 0.3 . 1 . . . . . 42 ASP CB . 52877 1
224 . 1 . 1 44 44 ASP N N 15 119.979 0.3 . 1 . . . . . 42 ASP N . 52877 1
225 . 1 . 1 45 45 LEU H H 1 7.981 0.02 . 1 . . . . . 43 LEU H . 52877 1
226 . 1 . 1 45 45 LEU HA H 1 4.235 0.02 . 1 . . . . . 43 LEU HA . 52877 1
227 . 1 . 1 45 45 LEU C C 13 177.309 0.3 . 1 . . . . . 43 LEU C . 52877 1
228 . 1 . 1 45 45 LEU CA C 13 55.278 0.3 . 1 . . . . . 43 LEU CA . 52877 1
229 . 1 . 1 45 45 LEU CB C 13 42.135 0.3 . 1 . . . . . 43 LEU CB . 52877 1
230 . 1 . 1 45 45 LEU N N 15 121.457 0.3 . 1 . . . . . 43 LEU N . 52877 1
231 . 1 . 1 46 46 MET H H 1 8.153 0.02 . 1 . . . . . 44 MET H . 52877 1
232 . 1 . 1 46 46 MET HA H 1 4.413 0.02 . 1 . . . . . 44 MET HA . 52877 1
233 . 1 . 1 46 46 MET C C 13 175.839 0.3 . 1 . . . . . 44 MET C . 52877 1
234 . 1 . 1 46 46 MET CA C 13 54.857 0.3 . 1 . . . . . 44 MET CA . 52877 1
235 . 1 . 1 46 46 MET CB C 13 32.447 0.3 . 1 . . . . . 44 MET CB . 52877 1
236 . 1 . 1 46 46 MET N N 15 119.966 0.3 . 1 . . . . . 44 MET N . 52877 1
237 . 1 . 1 47 47 LEU H H 1 7.975 0.02 . 1 . . . . . 45 LEU H . 52877 1
238 . 1 . 1 47 47 LEU HA H 1 4.370 0.02 . 1 . . . . . 45 LEU HA . 52877 1
239 . 1 . 1 47 47 LEU C C 13 176.961 0.3 . 1 . . . . . 45 LEU C . 52877 1
240 . 1 . 1 47 47 LEU CA C 13 54.791 0.3 . 1 . . . . . 45 LEU CA . 52877 1
241 . 1 . 1 47 47 LEU CB C 13 42.635 0.3 . 1 . . . . . 45 LEU CB . 52877 1
242 . 1 . 1 47 47 LEU N N 15 122.864 0.3 . 1 . . . . . 45 LEU N . 52877 1
243 . 1 . 1 48 48 SER H H 1 8.380 0.02 . 1 . . . . . 46 SER H . 52877 1
244 . 1 . 1 48 48 SER HA H 1 4.743 0.02 . 1 . . . . . 46 SER HA . 52877 1
245 . 1 . 1 48 48 SER CA C 13 55.700 0.3 . 1 . . . . . 46 SER CA . 52877 1
246 . 1 . 1 48 48 SER CB C 13 63.535 0.3 . 1 . . . . . 46 SER CB . 52877 1
247 . 1 . 1 48 48 SER N N 15 118.012 0.3 . 1 . . . . . 46 SER N . 52877 1
248 . 1 . 1 49 49 PRO C C 13 176.976 0.3 . 1 . . . . . 47 PRO C . 52877 1
249 . 1 . 1 49 49 PRO CA C 13 63.619 0.3 . 1 . . . . . 47 PRO CA . 52877 1
250 . 1 . 1 49 49 PRO CB C 13 31.941 0.3 . 1 . . . . . 47 PRO CB . 52877 1
251 . 1 . 1 50 50 ASP H H 1 8.129 0.02 . 1 . . . . . 48 ASP H . 52877 1
252 . 1 . 1 50 50 ASP HA H 1 4.508 0.02 . 1 . . . . . 48 ASP HA . 52877 1
253 . 1 . 1 50 50 ASP C C 13 176.223 0.3 . 1 . . . . . 48 ASP C . 52877 1
254 . 1 . 1 50 50 ASP CA C 13 54.604 0.3 . 1 . . . . . 48 ASP CA . 52877 1
255 . 1 . 1 50 50 ASP CB C 13 40.787 0.3 . 1 . . . . . 48 ASP CB . 52877 1
256 . 1 . 1 50 50 ASP N N 15 118.364 0.3 . 1 . . . . . 48 ASP N . 52877 1
257 . 1 . 1 51 51 ASP H H 1 8.020 0.02 . 1 . . . . . 49 ASP H . 52877 1
258 . 1 . 1 51 51 ASP HA H 1 4.601 0.02 . 1 . . . . . 49 ASP HA . 52877 1
259 . 1 . 1 51 51 ASP C C 13 176.311 0.3 . 1 . . . . . 49 ASP C . 52877 1
260 . 1 . 1 51 51 ASP CA C 13 54.52 0.3 . 1 . . . . . 49 ASP CA . 52877 1
261 . 1 . 1 51 51 ASP CB C 13 40.956 0.3 . 1 . . . . . 49 ASP CB . 52877 1
262 . 1 . 1 51 51 ASP N N 15 119.957 0.3 . 1 . . . . . 49 ASP N . 52877 1
263 . 1 . 1 52 52 ILE H H 1 7.752 0.02 . 1 . . . . . 50 ILE H . 52877 1
264 . 1 . 1 52 52 ILE HA H 1 3.996 0.02 . 1 . . . . . 50 ILE HA . 52877 1
265 . 1 . 1 52 52 ILE C C 13 176.385 0.3 . 1 . . . . . 50 ILE C . 52877 1
266 . 1 . 1 52 52 ILE CA C 13 61.674 0.3 . 1 . . . . . 50 ILE CA . 52877 1
267 . 1 . 1 52 52 ILE CB C 13 38.545 0.3 . 1 . . . . . 50 ILE CB . 52877 1
268 . 1 . 1 52 52 ILE N N 15 119.815 0.3 . 1 . . . . . 50 ILE N . 52877 1
269 . 1 . 1 53 53 GLU H H 1 8.213 0.02 . 1 . . . . . 51 GLU H . 52877 1
270 . 1 . 1 53 53 GLU HA H 1 4.134 0.02 . 1 . . . . . 51 GLU HA . 52877 1
271 . 1 . 1 53 53 GLU C C 13 176.577 0.3 . 1 . . . . . 51 GLU C . 52877 1
272 . 1 . 1 53 53 GLU CA C 13 56.648 0.3 . 1 . . . . . 51 GLU CA . 52877 1
273 . 1 . 1 53 53 GLU CB C 13 29.635 0.3 . 1 . . . . . 51 GLU CB . 52877 1
274 . 1 . 1 53 53 GLU N N 15 123.16 0.3 . 1 . . . . . 51 GLU N . 52877 1
275 . 1 . 1 54 54 GLN H H 1 8.018 0.02 . 1 . . . . . 52 GLN H . 52877 1
276 . 1 . 1 54 54 GLN HA H 1 4.180 0.02 . 1 . . . . . 52 GLN HA . 52877 1
277 . 1 . 1 54 54 GLN C C 13 176.001 0.3 . 1 . . . . . 52 GLN C . 52877 1
278 . 1 . 1 54 54 GLN CA C 13 56.128 0.3 . 1 . . . . . 52 GLN CA . 52877 1
279 . 1 . 1 54 54 GLN CB C 13 29.414 0.3 . 1 . . . . . 52 GLN CB . 52877 1
280 . 1 . 1 54 54 GLN N N 15 119.963 0.3 . 1 . . . . . 52 GLN N . 52877 1
281 . 1 . 1 55 55 TRP H H 1 7.858 0.02 . 1 . . . . . 53 TRP H . 52877 1
282 . 1 . 1 55 55 TRP HA H 1 4.269 0.02 . 1 . . . . . 53 TRP HA . 52877 1
283 . 1 . 1 55 55 TRP C C 13 175.754 0.3 . 1 . . . . . 53 TRP C . 52877 1
284 . 1 . 1 55 55 TRP CA C 13 56.851 0.3 . 1 . . . . . 53 TRP CA . 52877 1
285 . 1 . 1 55 55 TRP CB C 13 29.582 0.3 . 1 . . . . . 53 TRP CB . 52877 1
286 . 1 . 1 55 55 TRP N N 15 120.988 0.3 . 1 . . . . . 53 TRP N . 52877 1
287 . 1 . 1 56 56 PHE H H 1 7.858 0.02 . 1 . . . . . 54 PHE H . 52877 1
288 . 1 . 1 56 56 PHE HA H 1 4.604 0.02 . 1 . . . . . 54 PHE HA . 52877 1
289 . 1 . 1 56 56 PHE C C 13 175.425 0.3 . 1 . . . . . 54 PHE C . 52877 1
290 . 1 . 1 56 56 PHE CA C 13 57.216 0.3 . 1 . . . . . 54 PHE CA . 52877 1
291 . 1 . 1 56 56 PHE CB C 13 39.692 0.3 . 1 . . . . . 54 PHE CB . 52877 1
292 . 1 . 1 56 56 PHE N N 15 120.988 0.3 . 1 . . . . . 54 PHE N . 52877 1
293 . 1 . 1 57 57 THR H H 1 7.881 0.02 . 1 . . . . . 55 THR H . 52877 1
294 . 1 . 1 57 57 THR HA H 1 4.232 0.02 . 1 . . . . . 55 THR HA . 52877 1
295 . 1 . 1 57 57 THR C C 13 173.845 0.3 . 1 . . . . . 55 THR C . 52877 1
296 . 1 . 1 57 57 THR CA C 13 61.344 0.3 . 1 . . . . . 55 THR CA . 52877 1
297 . 1 . 1 57 57 THR CB C 13 69.769 0.3 . 1 . . . . . 55 THR CB . 52877 1
298 . 1 . 1 57 57 THR N N 15 115.696 0.3 . 1 . . . . . 55 THR N . 52877 1
299 . 1 . 1 58 58 GLU H H 1 8.187 0.02 . 1 . . . . . 56 GLU H . 52877 1
300 . 1 . 1 58 58 GLU HA H 1 4.228 0.02 . 1 . . . . . 56 GLU HA . 52877 1
301 . 1 . 1 58 58 GLU C C 13 175.647 0.3 . 1 . . . . . 56 GLU C . 52877 1
302 . 1 . 1 58 58 GLU CA C 13 56.205 0.3 . 1 . . . . . 56 GLU CA . 52877 1
303 . 1 . 1 58 58 GLU CB C 13 30.103 0.3 . 1 . . . . . 56 GLU CB . 52877 1
304 . 1 . 1 58 58 GLU N N 15 123.051 0.3 . 1 . . . . . 56 GLU N . 52877 1
305 . 1 . 1 59 59 ASP H H 1 8.300 0.02 . 1 . . . . . 57 ASP H . 52877 1
306 . 1 . 1 59 59 ASP HA H 1 4.828 0.02 . 1 . . . . . 57 ASP HA . 52877 1
307 . 1 . 1 59 59 ASP CA C 13 52.161 0.3 . 1 . . . . . 57 ASP CA . 52877 1
308 . 1 . 1 59 59 ASP CB C 13 41.052 0.3 . 1 . . . . . 57 ASP CB . 52877 1
309 . 1 . 1 59 59 ASP N N 15 123.049 0.3 . 1 . . . . . 57 ASP N . 52877 1
310 . 1 . 1 60 60 PRO C C 13 177.227 0.3 . 1 . . . . . 58 PRO C . 52877 1
311 . 1 . 1 60 60 PRO CA C 13 63.366 0.3 . 1 . . . . . 58 PRO CA . 52877 1
312 . 1 . 1 60 60 PRO CB C 13 31.941 0.3 . 1 . . . . . 58 PRO CB . 52877 1
313 . 1 . 1 60 60 PRO N N 15 123.049 0.3 . 1 . . . . . 58 PRO N . 52877 1
314 . 1 . 1 61 61 GLY H H 1 8.159 0.02 . 1 . . . . . 59 GLY H . 52877 1
315 . 1 . 1 61 61 GLY HA2 H 1 3.996 0.02 . 1 . . . . . 59 GLY HA2 . 52877 1
316 . 1 . 1 61 61 GLY HA3 H 1 3.996 0.02 . 1 . . . . . 59 GLY HA3 . 52877 1
317 . 1 . 1 61 61 GLY CA C 13 44.391 0.3 . 1 . . . . . 59 GLY CA . 52877 1
318 . 1 . 1 61 61 GLY N N 15 109.478 0.3 . 1 . . . . . 59 GLY N . 52877 1
stop_
save_