data_51496
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 51496
_Entry.Title
;
1H, 13C and 15N Backbone Chemical Shift Assignments of the R502E SH3 variant of the JNK-interacting protein 1
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2022-06-20
_Entry.Accession_date 2022-06-20
_Entry.Last_release_date 2022-06-20
_Entry.Original_release_date 2022-06-20
_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 Laura 'Marino Perez' . . . . 51496
2 Malene 'Ringkjobing Jensen' . . . . 51496
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 51496
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 181 51496
'15N chemical shifts' 56 51496
'1H chemical shifts' 56 51496
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2024-08-09 . original BMRB . 51496
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 51496
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 39013462
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Structural basis of homodimerization of the JNK scaffold protein JIP2 and its heterodimerization with JIP1
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Structure
_Citation.Journal_name_full 'Structure (London, England : 1993)'
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1878-4186
_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 .
_Citation.Page_last .
_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 Laura 'Marino Perez' L. . . . 51496 1
2 Francesco Ielasi F. S. . . 51496 1
3 Alexandra Lee A. . . . 51496 1
4 Elise Delaforge E. . . . 51496 1
5 Pauline Juyoux P. . . . 51496 1
6 Maud Tengo M. . . . 51496 1
7 Roger Davis R. J. . . 51496 1
8 Andres Palencia A. . . . 51496 1
9 'Malene Ringkjobing' Jensen M. R. . . 51496 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 51496
_Assembly.ID 1
_Assembly.Name 'R502E JIP1-SH3'
_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 'R502E JIP1-SH3' 1 $entity_1 . . yes native no no . . . 51496 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 51496
_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
;
GHMEQTHRAIFRFVPEHEDE
LELEVDDPLLVELQAEDYWY
EAYNMRTGARGVFPAYYAIE
VTK
;
_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 63
_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
1 487 GLY . 51496 1
2 488 HIS . 51496 1
3 489 MET . 51496 1
4 490 GLU . 51496 1
5 491 GLN . 51496 1
6 492 THR . 51496 1
7 493 HIS . 51496 1
8 494 ARG . 51496 1
9 495 ALA . 51496 1
10 496 ILE . 51496 1
11 497 PHE . 51496 1
12 498 ARG . 51496 1
13 499 PHE . 51496 1
14 500 VAL . 51496 1
15 501 PRO . 51496 1
16 502 GLU . 51496 1
17 503 HIS . 51496 1
18 504 GLU . 51496 1
19 505 ASP . 51496 1
20 506 GLU . 51496 1
21 507 LEU . 51496 1
22 508 GLU . 51496 1
23 509 LEU . 51496 1
24 510 GLU . 51496 1
25 511 VAL . 51496 1
26 512 ASP . 51496 1
27 513 ASP . 51496 1
28 514 PRO . 51496 1
29 515 LEU . 51496 1
30 516 LEU . 51496 1
31 517 VAL . 51496 1
32 518 GLU . 51496 1
33 519 LEU . 51496 1
34 520 GLN . 51496 1
35 521 ALA . 51496 1
36 522 GLU . 51496 1
37 523 ASP . 51496 1
38 524 TYR . 51496 1
39 525 TRP . 51496 1
40 526 TYR . 51496 1
41 527 GLU . 51496 1
42 528 ALA . 51496 1
43 529 TYR . 51496 1
44 530 ASN . 51496 1
45 531 MET . 51496 1
46 532 ARG . 51496 1
47 533 THR . 51496 1
48 534 GLY . 51496 1
49 535 ALA . 51496 1
50 536 ARG . 51496 1
51 537 GLY . 51496 1
52 538 VAL . 51496 1
53 539 PHE . 51496 1
54 540 PRO . 51496 1
55 541 ALA . 51496 1
56 542 TYR . 51496 1
57 543 TYR . 51496 1
58 544 ALA . 51496 1
59 545 ILE . 51496 1
60 546 GLU . 51496 1
61 547 VAL . 51496 1
62 548 THR . 51496 1
63 549 LYS . 51496 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 51496 1
. HIS 2 2 51496 1
. MET 3 3 51496 1
. GLU 4 4 51496 1
. GLN 5 5 51496 1
. THR 6 6 51496 1
. HIS 7 7 51496 1
. ARG 8 8 51496 1
. ALA 9 9 51496 1
. ILE 10 10 51496 1
. PHE 11 11 51496 1
. ARG 12 12 51496 1
. PHE 13 13 51496 1
. VAL 14 14 51496 1
. PRO 15 15 51496 1
. GLU 16 16 51496 1
. HIS 17 17 51496 1
. GLU 18 18 51496 1
. ASP 19 19 51496 1
. GLU 20 20 51496 1
. LEU 21 21 51496 1
. GLU 22 22 51496 1
. LEU 23 23 51496 1
. GLU 24 24 51496 1
. VAL 25 25 51496 1
. ASP 26 26 51496 1
. ASP 27 27 51496 1
. PRO 28 28 51496 1
. LEU 29 29 51496 1
. LEU 30 30 51496 1
. VAL 31 31 51496 1
. GLU 32 32 51496 1
. LEU 33 33 51496 1
. GLN 34 34 51496 1
. ALA 35 35 51496 1
. GLU 36 36 51496 1
. ASP 37 37 51496 1
. TYR 38 38 51496 1
. TRP 39 39 51496 1
. TYR 40 40 51496 1
. GLU 41 41 51496 1
. ALA 42 42 51496 1
. TYR 43 43 51496 1
. ASN 44 44 51496 1
. MET 45 45 51496 1
. ARG 46 46 51496 1
. THR 47 47 51496 1
. GLY 48 48 51496 1
. ALA 49 49 51496 1
. ARG 50 50 51496 1
. GLY 51 51 51496 1
. VAL 52 52 51496 1
. PHE 53 53 51496 1
. PRO 54 54 51496 1
. ALA 55 55 51496 1
. TYR 56 56 51496 1
. TYR 57 57 51496 1
. ALA 58 58 51496 1
. ILE 59 59 51496 1
. GLU 60 60 51496 1
. VAL 61 61 51496 1
. THR 62 62 51496 1
. LYS 63 63 51496 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 51496
_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 . . . . . . . . . . . . . 51496 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 51496
_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) . . plasmid . . pET28a . . . 51496 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 51496
_Sample.ID 1
_Sample.Name 'R502E JIP1-SH3'
_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 'JIP1-SH3 R502E' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 750 . . uM . . . . 51496 1
2 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51496 1
3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51496 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 51496
_Sample_condition_list.ID 1
_Sample_condition_list.Name '150mM NaCl, 50mM HEPES pH 7.0'
_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 7.0 . pH 51496 1
pressure 1 . atm 51496 1
temperature 298 . K 51496 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 51496
_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 . 51496 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 51496
_Software.ID 2
_Software.Type .
_Software.Name MARS
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 51496 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 51496
_Software.ID 3
_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' . 51496 3
'data analysis' . 51496 3
'peak picking' . 51496 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 51496
_Software.ID 4
_Software.Type .
_Software.Name TOPSPIN
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 51496 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 51496
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'Bruker Avance III HD Liquide'
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 850
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 51496
_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 '3D BT_HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51496 1
2 '3D BT_HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51496 1
3 '3D BT_HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51496 1
4 '3D BT_iHNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . Intra-residue 51496 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 51496
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name DSS
_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 external indirect 0.251449530 . . . . . 51496 1
H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51496 1
N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 51496 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 51496
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name '1H 15N and 13C chemical shift assignment of R502E JIP1-SH3 variant'
_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 '3D BT_HNCO' . . . 51496 1
2 '3D BT_HN(CA)CO' . . . 51496 1
3 '3D BT_HN(CO)CACB' . . . 51496 1
4 '3D BT_iHNCACB' . . . 51496 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 . . 51496 1
2 $software_2 . . 51496 1
3 $software_3 . . 51496 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 3 3 MET C C 13 174.885 . . 1 . . . . . 489 MET C . 51496 1
2 . 1 . 1 3 3 MET CA C 13 55.783 . . 1 . . . . . 489 MET CA . 51496 1
3 . 1 . 1 3 3 MET CB C 13 33.437 . . 1 . . . . . 489 MET CB . 51496 1
4 . 1 . 1 4 4 GLU H H 1 8.232 . . 1 . . . . . 490 GLU H . 51496 1
5 . 1 . 1 4 4 GLU C C 13 174.775 . . 1 . . . . . 490 GLU C . 51496 1
6 . 1 . 1 4 4 GLU CA C 13 55.487 . . 1 . . . . . 490 GLU CA . 51496 1
7 . 1 . 1 4 4 GLU CB C 13 31.398 . . 1 . . . . . 490 GLU CB . 51496 1
8 . 1 . 1 4 4 GLU N N 15 121.009 . . 1 . . . . . 490 GLU N . 51496 1
9 . 1 . 1 5 5 GLN H H 1 8.520 . . 1 . . . . . 491 GLN H . 51496 1
10 . 1 . 1 5 5 GLN C C 13 175.577 . . 1 . . . . . 491 GLN C . 51496 1
11 . 1 . 1 5 5 GLN CA C 13 56.686 . . 1 . . . . . 491 GLN CA . 51496 1
12 . 1 . 1 5 5 GLN CB C 13 29.287 . . 1 . . . . . 491 GLN CB . 51496 1
13 . 1 . 1 5 5 GLN N N 15 120.382 . . 1 . . . . . 491 GLN N . 51496 1
14 . 1 . 1 6 6 THR H H 1 9.317 . . 1 . . . . . 492 THR H . 51496 1
15 . 1 . 1 6 6 THR C C 13 176.049 . . 1 . . . . . 492 THR C . 51496 1
16 . 1 . 1 6 6 THR CA C 13 62.753 . . 1 . . . . . 492 THR CA . 51496 1
17 . 1 . 1 6 6 THR CB C 13 69.391 . . 1 . . . . . 492 THR CB . 51496 1
18 . 1 . 1 6 6 THR N N 15 113.666 . . 1 . . . . . 492 THR N . 51496 1
19 . 1 . 1 7 7 HIS H H 1 8.569 . . 1 . . . . . 493 HIS H . 51496 1
20 . 1 . 1 7 7 HIS C C 13 174.791 . . 1 . . . . . 493 HIS C . 51496 1
21 . 1 . 1 7 7 HIS CA C 13 56.305 . . 1 . . . . . 493 HIS CA . 51496 1
22 . 1 . 1 7 7 HIS CB C 13 37.579 . . 1 . . . . . 493 HIS CB . 51496 1
23 . 1 . 1 7 7 HIS N N 15 121.265 . . 1 . . . . . 493 HIS N . 51496 1
24 . 1 . 1 8 8 ARG H H 1 9.571 . . 1 . . . . . 494 ARG H . 51496 1
25 . 1 . 1 8 8 ARG C C 13 175.062 . . 1 . . . . . 494 ARG C . 51496 1
26 . 1 . 1 8 8 ARG CA C 13 54.069 . . 1 . . . . . 494 ARG CA . 51496 1
27 . 1 . 1 8 8 ARG CB C 13 34.732 . . 1 . . . . . 494 ARG CB . 51496 1
28 . 1 . 1 8 8 ARG N N 15 120.881 . . 1 . . . . . 494 ARG N . 51496 1
29 . 1 . 1 9 9 ALA H H 1 8.841 . . 1 . . . . . 495 ALA H . 51496 1
30 . 1 . 1 9 9 ALA C C 13 179.317 . . 1 . . . . . 495 ALA C . 51496 1
31 . 1 . 1 9 9 ALA CA C 13 52.410 . . 1 . . . . . 495 ALA CA . 51496 1
32 . 1 . 1 9 9 ALA CB C 13 20.813 . . 1 . . . . . 495 ALA CB . 51496 1
33 . 1 . 1 9 9 ALA N N 15 125.813 . . 1 . . . . . 495 ALA N . 51496 1
34 . 1 . 1 10 10 ILE H H 1 9.264 . . 1 . . . . . 496 ILE H . 51496 1
35 . 1 . 1 10 10 ILE C C 13 174.001 . . 1 . . . . . 496 ILE C . 51496 1
36 . 1 . 1 10 10 ILE CA C 13 61.369 . . 1 . . . . . 496 ILE CA . 51496 1
37 . 1 . 1 10 10 ILE CB C 13 39.602 . . 1 . . . . . 496 ILE CB . 51496 1
38 . 1 . 1 10 10 ILE N N 15 116.664 . . 1 . . . . . 496 ILE N . 51496 1
39 . 1 . 1 11 11 PHE H H 1 7.422 . . 1 . . . . . 497 PHE H . 51496 1
40 . 1 . 1 11 11 PHE C C 13 172.555 . . 1 . . . . . 497 PHE C . 51496 1
41 . 1 . 1 11 11 PHE CA C 13 55.995 . . 1 . . . . . 497 PHE CA . 51496 1
42 . 1 . 1 11 11 PHE CB C 13 43.935 . . 1 . . . . . 497 PHE CB . 51496 1
43 . 1 . 1 11 11 PHE N N 15 118.383 . . 1 . . . . . 497 PHE N . 51496 1
44 . 1 . 1 12 12 ARG H H 1 8.037 . . 1 . . . . . 498 ARG H . 51496 1
45 . 1 . 1 12 12 ARG C C 13 175.025 . . 1 . . . . . 498 ARG C . 51496 1
46 . 1 . 1 12 12 ARG CA C 13 55.550 . . 1 . . . . . 498 ARG CA . 51496 1
47 . 1 . 1 12 12 ARG CB C 13 31.057 . . 1 . . . . . 498 ARG CB . 51496 1
48 . 1 . 1 12 12 ARG N N 15 119.178 . . 1 . . . . . 498 ARG N . 51496 1
49 . 1 . 1 13 13 PHE H H 1 8.856 . . 1 . . . . . 499 PHE H . 51496 1
50 . 1 . 1 13 13 PHE C C 13 173.249 . . 1 . . . . . 499 PHE C . 51496 1
51 . 1 . 1 13 13 PHE CA C 13 56.795 . . 1 . . . . . 499 PHE CA . 51496 1
52 . 1 . 1 13 13 PHE CB C 13 42.768 . . 1 . . . . . 499 PHE CB . 51496 1
53 . 1 . 1 13 13 PHE N N 15 126.358 . . 1 . . . . . 499 PHE N . 51496 1
54 . 1 . 1 14 14 VAL H H 1 8.240 . . 1 . . . . . 500 VAL H . 51496 1
55 . 1 . 1 14 14 VAL C C 13 173.253 . . 1 . . . . . 500 VAL C . 51496 1
56 . 1 . 1 14 14 VAL CA C 13 58.998 . . 1 . . . . . 500 VAL CA . 51496 1
57 . 1 . 1 14 14 VAL CB C 13 32.487 . . 1 . . . . . 500 VAL CB . 51496 1
58 . 1 . 1 14 14 VAL N N 15 129.264 . . 1 . . . . . 500 VAL N . 51496 1
59 . 1 . 1 15 15 PRO C C 13 176.720 . . 1 . . . . . 501 PRO C . 51496 1
60 . 1 . 1 15 15 PRO CA C 13 63.116 . . 1 . . . . . 501 PRO CA . 51496 1
61 . 1 . 1 15 15 PRO CB C 13 34.387 . . 1 . . . . . 501 PRO CB . 51496 1
62 . 1 . 1 16 16 GLU H H 1 9.143 . . 1 . . . . . 502 GLU H . 51496 1
63 . 1 . 1 16 16 GLU C C 13 175.664 . . 1 . . . . . 502 GLU C . 51496 1
64 . 1 . 1 16 16 GLU CA C 13 56.216 . . 1 . . . . . 502 GLU CA . 51496 1
65 . 1 . 1 16 16 GLU CB C 13 31.986 . . 1 . . . . . 502 GLU CB . 51496 1
66 . 1 . 1 16 16 GLU N N 15 120.161 . . 1 . . . . . 502 GLU N . 51496 1
67 . 1 . 1 17 17 HIS H H 1 7.776 . . 1 . . . . . 503 HIS H . 51496 1
68 . 1 . 1 17 17 HIS C C 13 175.997 . . 1 . . . . . 503 HIS C . 51496 1
69 . 1 . 1 17 17 HIS CA C 13 54.706 . . 1 . . . . . 503 HIS CA . 51496 1
70 . 1 . 1 17 17 HIS CB C 13 32.770 . . 1 . . . . . 503 HIS CB . 51496 1
71 . 1 . 1 17 17 HIS N N 15 115.838 . . 1 . . . . . 503 HIS N . 51496 1
72 . 1 . 1 18 18 GLU C C 13 176.221 . . 1 . . . . . 504 GLU C . 51496 1
73 . 1 . 1 18 18 GLU CA C 13 59.251 . . 1 . . . . . 504 GLU CA . 51496 1
74 . 1 . 1 18 18 GLU CB C 13 29.816 . . 1 . . . . . 504 GLU CB . 51496 1
75 . 1 . 1 19 19 ASP H H 1 9.062 . . 1 . . . . . 505 ASP H . 51496 1
76 . 1 . 1 19 19 ASP C C 13 176.485 . . 1 . . . . . 505 ASP C . 51496 1
77 . 1 . 1 19 19 ASP CA C 13 54.470 . . 1 . . . . . 505 ASP CA . 51496 1
78 . 1 . 1 19 19 ASP CB C 13 40.028 . . 1 . . . . . 505 ASP CB . 51496 1
79 . 1 . 1 19 19 ASP N N 15 115.815 . . 1 . . . . . 505 ASP N . 51496 1
80 . 1 . 1 20 20 GLU H H 1 7.661 . . 1 . . . . . 506 GLU H . 51496 1
81 . 1 . 1 20 20 GLU C C 13 175.826 . . 1 . . . . . 506 GLU C . 51496 1
82 . 1 . 1 20 20 GLU CA C 13 55.555 . . 1 . . . . . 506 GLU CA . 51496 1
83 . 1 . 1 20 20 GLU CB C 13 31.891 . . 1 . . . . . 506 GLU CB . 51496 1
84 . 1 . 1 20 20 GLU N N 15 118.823 . . 1 . . . . . 506 GLU N . 51496 1
85 . 1 . 1 21 21 LEU H H 1 8.887 . . 1 . . . . . 507 LEU H . 51496 1
86 . 1 . 1 21 21 LEU C C 13 173.282 . . 1 . . . . . 507 LEU C . 51496 1
87 . 1 . 1 21 21 LEU CA C 13 53.336 . . 1 . . . . . 507 LEU CA . 51496 1
88 . 1 . 1 21 21 LEU CB C 13 46.093 . . 1 . . . . . 507 LEU CB . 51496 1
89 . 1 . 1 21 21 LEU N N 15 124.453 . . 1 . . . . . 507 LEU N . 51496 1
90 . 1 . 1 22 22 GLU H H 1 8.254 . . 1 . . . . . 508 GLU H . 51496 1
91 . 1 . 1 22 22 GLU C C 13 176.210 . . 1 . . . . . 508 GLU C . 51496 1
92 . 1 . 1 22 22 GLU CA C 13 57.025 . . 1 . . . . . 508 GLU CA . 51496 1
93 . 1 . 1 22 22 GLU CB C 13 29.788 . . 1 . . . . . 508 GLU CB . 51496 1
94 . 1 . 1 22 22 GLU N N 15 122.737 . . 1 . . . . . 508 GLU N . 51496 1
95 . 1 . 1 23 23 LEU H H 1 8.768 . . 1 . . . . . 509 LEU H . 51496 1
96 . 1 . 1 23 23 LEU C C 13 177.024 . . 1 . . . . . 509 LEU C . 51496 1
97 . 1 . 1 23 23 LEU CA C 13 53.967 . . 1 . . . . . 509 LEU CA . 51496 1
98 . 1 . 1 23 23 LEU CB C 13 45.724 . . 1 . . . . . 509 LEU CB . 51496 1
99 . 1 . 1 23 23 LEU N N 15 122.911 . . 1 . . . . . 509 LEU N . 51496 1
100 . 1 . 1 24 24 GLU H H 1 8.566 . . 1 . . . . . 510 GLU H . 51496 1
101 . 1 . 1 24 24 GLU C C 13 175.383 . . 1 . . . . . 510 GLU C . 51496 1
102 . 1 . 1 24 24 GLU CA C 13 54.115 . . 1 . . . . . 510 GLU CA . 51496 1
103 . 1 . 1 24 24 GLU CB C 13 31.060 . . 1 . . . . . 510 GLU CB . 51496 1
104 . 1 . 1 24 24 GLU N N 15 122.268 . . 1 . . . . . 510 GLU N . 51496 1
105 . 1 . 1 25 25 VAL H H 1 9.129 . . 1 . . . . . 511 VAL H . 51496 1
106 . 1 . 1 25 25 VAL C C 13 177.150 . . 1 . . . . . 511 VAL C . 51496 1
107 . 1 . 1 25 25 VAL CA C 13 66.752 . . 1 . . . . . 511 VAL CA . 51496 1
108 . 1 . 1 25 25 VAL CB C 13 31.092 . . 1 . . . . . 511 VAL CB . 51496 1
109 . 1 . 1 25 25 VAL N N 15 121.712 . . 1 . . . . . 511 VAL N . 51496 1
110 . 1 . 1 26 26 ASP H H 1 8.681 . . 1 . . . . . 512 ASP H . 51496 1
111 . 1 . 1 26 26 ASP C C 13 176.131 . . 1 . . . . . 512 ASP C . 51496 1
112 . 1 . 1 26 26 ASP CA C 13 57.341 . . 1 . . . . . 512 ASP CA . 51496 1
113 . 1 . 1 26 26 ASP CB C 13 39.164 . . 1 . . . . . 512 ASP CB . 51496 1
114 . 1 . 1 26 26 ASP N N 15 119.404 . . 1 . . . . . 512 ASP N . 51496 1
115 . 1 . 1 27 27 ASP H H 1 8.537 . . 1 . . . . . 513 ASP H . 51496 1
116 . 1 . 1 27 27 ASP C C 13 174.400 . . 1 . . . . . 513 ASP C . 51496 1
117 . 1 . 1 27 27 ASP CA C 13 54.158 . . 1 . . . . . 513 ASP CA . 51496 1
118 . 1 . 1 27 27 ASP CB C 13 39.871 . . 1 . . . . . 513 ASP CB . 51496 1
119 . 1 . 1 27 27 ASP N N 15 122.219 . . 1 . . . . . 513 ASP N . 51496 1
120 . 1 . 1 28 28 PRO C C 13 175.726 . . 1 . . . . . 514 PRO C . 51496 1
121 . 1 . 1 28 28 PRO CA C 13 62.074 . . 1 . . . . . 514 PRO CA . 51496 1
122 . 1 . 1 28 28 PRO CB C 13 31.351 . . 1 . . . . . 514 PRO CB . 51496 1
123 . 1 . 1 29 29 LEU H H 1 8.400 . . 1 . . . . . 515 LEU H . 51496 1
124 . 1 . 1 29 29 LEU C C 13 175.199 . . 1 . . . . . 515 LEU C . 51496 1
125 . 1 . 1 29 29 LEU CA C 13 52.923 . . 1 . . . . . 515 LEU CA . 51496 1
126 . 1 . 1 29 29 LEU CB C 13 47.259 . . 1 . . . . . 515 LEU CB . 51496 1
127 . 1 . 1 29 29 LEU N N 15 120.945 . . 1 . . . . . 515 LEU N . 51496 1
128 . 1 . 1 30 30 LEU H H 1 9.215 . . 1 . . . . . 516 LEU H . 51496 1
129 . 1 . 1 30 30 LEU C C 13 175.701 . . 1 . . . . . 516 LEU C . 51496 1
130 . 1 . 1 30 30 LEU CA C 13 54.962 . . 1 . . . . . 516 LEU CA . 51496 1
131 . 1 . 1 30 30 LEU CB C 13 44.141 . . 1 . . . . . 516 LEU CB . 51496 1
132 . 1 . 1 30 30 LEU N N 15 125.462 . . 1 . . . . . 516 LEU N . 51496 1
133 . 1 . 1 31 31 VAL H H 1 9.116 . . 1 . . . . . 517 VAL H . 51496 1
134 . 1 . 1 31 31 VAL C C 13 175.570 . . 1 . . . . . 517 VAL C . 51496 1
135 . 1 . 1 31 31 VAL CA C 13 63.048 . . 1 . . . . . 517 VAL CA . 51496 1
136 . 1 . 1 31 31 VAL CB C 13 32.081 . . 1 . . . . . 517 VAL CB . 51496 1
137 . 1 . 1 31 31 VAL N N 15 128.016 . . 1 . . . . . 517 VAL N . 51496 1
138 . 1 . 1 32 32 GLU H H 1 8.944 . . 1 . . . . . 518 GLU H . 51496 1
139 . 1 . 1 32 32 GLU C C 13 176.076 . . 1 . . . . . 518 GLU C . 51496 1
140 . 1 . 1 32 32 GLU CA C 13 57.107 . . 1 . . . . . 518 GLU CA . 51496 1
141 . 1 . 1 32 32 GLU CB C 13 31.836 . . 1 . . . . . 518 GLU CB . 51496 1
142 . 1 . 1 32 32 GLU N N 15 127.453 . . 1 . . . . . 518 GLU N . 51496 1
143 . 1 . 1 33 33 LEU H H 1 8.022 . . 1 . . . . . 519 LEU H . 51496 1
144 . 1 . 1 33 33 LEU C C 13 175.555 . . 1 . . . . . 519 LEU C . 51496 1
145 . 1 . 1 33 33 LEU CA C 13 55.232 . . 1 . . . . . 519 LEU CA . 51496 1
146 . 1 . 1 33 33 LEU CB C 13 44.497 . . 1 . . . . . 519 LEU CB . 51496 1
147 . 1 . 1 33 33 LEU N N 15 119.178 . . 1 . . . . . 519 LEU N . 51496 1
148 . 1 . 1 34 34 GLN H H 1 8.594 . . 1 . . . . . 520 GLN H . 51496 1
149 . 1 . 1 34 34 GLN C C 13 174.730 . . 1 . . . . . 520 GLN C . 51496 1
150 . 1 . 1 34 34 GLN CA C 13 55.219 . . 1 . . . . . 520 GLN CA . 51496 1
151 . 1 . 1 34 34 GLN CB C 13 29.696 . . 1 . . . . . 520 GLN CB . 51496 1
152 . 1 . 1 34 34 GLN N N 15 122.027 . . 1 . . . . . 520 GLN N . 51496 1
153 . 1 . 1 35 35 ALA H H 1 8.399 . . 1 . . . . . 521 ALA H . 51496 1
154 . 1 . 1 35 35 ALA C C 13 177.413 . . 1 . . . . . 521 ALA C . 51496 1
155 . 1 . 1 35 35 ALA CA C 13 52.278 . . 1 . . . . . 521 ALA CA . 51496 1
156 . 1 . 1 35 35 ALA CB C 13 20.194 . . 1 . . . . . 521 ALA CB . 51496 1
157 . 1 . 1 35 35 ALA N N 15 126.654 . . 1 . . . . . 521 ALA N . 51496 1
158 . 1 . 1 36 36 GLU H H 1 8.573 . . 1 . . . . . 522 GLU H . 51496 1
159 . 1 . 1 36 36 GLU C C 13 175.732 . . 1 . . . . . 522 GLU C . 51496 1
160 . 1 . 1 36 36 GLU CA C 13 56.833 . . 1 . . . . . 522 GLU CA . 51496 1
161 . 1 . 1 36 36 GLU CB C 13 30.136 . . 1 . . . . . 522 GLU CB . 51496 1
162 . 1 . 1 36 36 GLU N N 15 118.656 . . 1 . . . . . 522 GLU N . 51496 1
163 . 1 . 1 37 37 ASP H H 1 8.408 . . 1 . . . . . 523 ASP H . 51496 1
164 . 1 . 1 37 37 ASP C C 13 175.827 . . 1 . . . . . 523 ASP C . 51496 1
165 . 1 . 1 37 37 ASP CA C 13 54.936 . . 1 . . . . . 523 ASP CA . 51496 1
166 . 1 . 1 37 37 ASP CB C 13 40.912 . . 1 . . . . . 523 ASP CB . 51496 1
167 . 1 . 1 37 37 ASP N N 15 118.649 . . 1 . . . . . 523 ASP N . 51496 1
168 . 1 . 1 38 38 TYR H H 1 8.195 . . 1 . . . . . 524 TYR H . 51496 1
169 . 1 . 1 38 38 TYR C C 13 174.847 . . 1 . . . . . 524 TYR C . 51496 1
170 . 1 . 1 38 38 TYR CA C 13 59.908 . . 1 . . . . . 524 TYR CA . 51496 1
171 . 1 . 1 38 38 TYR CB C 13 37.481 . . 1 . . . . . 524 TYR CB . 51496 1
172 . 1 . 1 38 38 TYR N N 15 113.569 . . 1 . . . . . 524 TYR N . 51496 1
173 . 1 . 1 39 39 TRP H H 1 7.910 . . 1 . . . . . 525 TRP H . 51496 1
174 . 1 . 1 39 39 TRP C C 13 175.598 . . 1 . . . . . 525 TRP C . 51496 1
175 . 1 . 1 39 39 TRP CA C 13 56.587 . . 1 . . . . . 525 TRP CA . 51496 1
176 . 1 . 1 39 39 TRP CB C 13 30.690 . . 1 . . . . . 525 TRP CB . 51496 1
177 . 1 . 1 39 39 TRP N N 15 118.761 . . 1 . . . . . 525 TRP N . 51496 1
178 . 1 . 1 40 40 TYR H H 1 8.489 . . 1 . . . . . 526 TYR H . 51496 1
179 . 1 . 1 40 40 TYR C C 13 174.934 . . 1 . . . . . 526 TYR C . 51496 1
180 . 1 . 1 40 40 TYR CA C 13 53.471 . . 1 . . . . . 526 TYR CA . 51496 1
181 . 1 . 1 40 40 TYR CB C 13 40.390 . . 1 . . . . . 526 TYR CB . 51496 1
182 . 1 . 1 40 40 TYR N N 15 119.936 . . 1 . . . . . 526 TYR N . 51496 1
183 . 1 . 1 41 41 GLU H H 1 8.658 . . 1 . . . . . 527 GLU H . 51496 1
184 . 1 . 1 41 41 GLU C C 13 176.175 . . 1 . . . . . 527 GLU C . 51496 1
185 . 1 . 1 41 41 GLU CA C 13 55.509 . . 1 . . . . . 527 GLU CA . 51496 1
186 . 1 . 1 41 41 GLU CB C 13 31.581 . . 1 . . . . . 527 GLU CB . 51496 1
187 . 1 . 1 41 41 GLU N N 15 118.719 . . 1 . . . . . 527 GLU N . 51496 1
188 . 1 . 1 42 42 ALA H H 1 9.411 . . 1 . . . . . 528 ALA H . 51496 1
189 . 1 . 1 42 42 ALA C C 13 173.677 . . 1 . . . . . 528 ALA C . 51496 1
190 . 1 . 1 42 42 ALA CA C 13 50.668 . . 1 . . . . . 528 ALA CA . 51496 1
191 . 1 . 1 42 42 ALA CB C 13 26.940 . . 1 . . . . . 528 ALA CB . 51496 1
192 . 1 . 1 42 42 ALA N N 15 125.743 . . 1 . . . . . 528 ALA N . 51496 1
193 . 1 . 1 43 43 TYR H H 1 8.578 . . 1 . . . . . 529 TYR H . 51496 1
194 . 1 . 1 43 43 TYR C C 13 175.313 . . 1 . . . . . 529 TYR C . 51496 1
195 . 1 . 1 43 43 TYR CA C 13 56.124 . . 1 . . . . . 529 TYR CA . 51496 1
196 . 1 . 1 43 43 TYR CB C 13 41.412 . . 1 . . . . . 529 TYR CB . 51496 1
197 . 1 . 1 43 43 TYR N N 15 117.311 . . 1 . . . . . 529 TYR N . 51496 1
198 . 1 . 1 44 44 ASN H H 1 9.042 . . 1 . . . . . 530 ASN H . 51496 1
199 . 1 . 1 44 44 ASN C C 13 175.109 . . 1 . . . . . 530 ASN C . 51496 1
200 . 1 . 1 44 44 ASN CA C 13 52.707 . . 1 . . . . . 530 ASN CA . 51496 1
201 . 1 . 1 44 44 ASN CB C 13 39.939 . . 1 . . . . . 530 ASN CB . 51496 1
202 . 1 . 1 44 44 ASN N N 15 124.856 . . 1 . . . . . 530 ASN N . 51496 1
203 . 1 . 1 45 45 MET H H 1 8.863 . . 1 . . . . . 531 MET H . 51496 1
204 . 1 . 1 45 45 MET C C 13 177.417 . . 1 . . . . . 531 MET C . 51496 1
205 . 1 . 1 45 45 MET CA C 13 57.899 . . 1 . . . . . 531 MET CA . 51496 1
206 . 1 . 1 45 45 MET CB C 13 33.308 . . 1 . . . . . 531 MET CB . 51496 1
207 . 1 . 1 45 45 MET N N 15 122.261 . . 1 . . . . . 531 MET N . 51496 1
208 . 1 . 1 46 46 ARG H H 1 8.791 . . 1 . . . . . 532 ARG H . 51496 1
209 . 1 . 1 46 46 ARG C C 13 177.658 . . 1 . . . . . 532 ARG C . 51496 1
210 . 1 . 1 46 46 ARG CA C 13 58.968 . . 1 . . . . . 532 ARG CA . 51496 1
211 . 1 . 1 46 46 ARG CB C 13 30.311 . . 1 . . . . . 532 ARG CB . 51496 1
212 . 1 . 1 46 46 ARG N N 15 118.608 . . 1 . . . . . 532 ARG N . 51496 1
213 . 1 . 1 47 47 THR H H 1 7.201 . . 1 . . . . . 533 THR H . 51496 1
214 . 1 . 1 47 47 THR C C 13 176.892 . . 1 . . . . . 533 THR C . 51496 1
215 . 1 . 1 47 47 THR CA C 13 62.084 . . 1 . . . . . 533 THR CA . 51496 1
216 . 1 . 1 47 47 THR CB C 13 70.103 . . 1 . . . . . 533 THR CB . 51496 1
217 . 1 . 1 47 47 THR N N 15 105.812 . . 1 . . . . . 533 THR N . 51496 1
218 . 1 . 1 48 48 GLY H H 1 8.758 . . 1 . . . . . 534 GLY H . 51496 1
219 . 1 . 1 48 48 GLY C C 13 172.953 . . 1 . . . . . 534 GLY C . 51496 1
220 . 1 . 1 48 48 GLY CA C 13 45.463 . . 1 . . . . . 534 GLY CA . 51496 1
221 . 1 . 1 48 48 GLY N N 15 111.328 . . 1 . . . . . 534 GLY N . 51496 1
222 . 1 . 1 49 49 ALA H H 1 7.511 . . 1 . . . . . 535 ALA H . 51496 1
223 . 1 . 1 49 49 ALA C C 13 174.409 . . 1 . . . . . 535 ALA C . 51496 1
224 . 1 . 1 49 49 ALA CA C 13 51.324 . . 1 . . . . . 535 ALA CA . 51496 1
225 . 1 . 1 49 49 ALA CB C 13 20.992 . . 1 . . . . . 535 ALA CB . 51496 1
226 . 1 . 1 49 49 ALA N N 15 121.797 . . 1 . . . . . 535 ALA N . 51496 1
227 . 1 . 1 50 50 ARG H H 1 8.382 . . 1 . . . . . 536 ARG H . 51496 1
228 . 1 . 1 50 50 ARG C C 13 176.620 . . 1 . . . . . 536 ARG C . 51496 1
229 . 1 . 1 50 50 ARG CA C 13 54.110 . . 1 . . . . . 536 ARG CA . 51496 1
230 . 1 . 1 50 50 ARG CB C 13 34.463 . . 1 . . . . . 536 ARG CB . 51496 1
231 . 1 . 1 50 50 ARG N N 15 116.652 . . 1 . . . . . 536 ARG N . 51496 1
232 . 1 . 1 51 51 GLY H H 1 8.760 . . 1 . . . . . 537 GLY H . 51496 1
233 . 1 . 1 51 51 GLY C C 13 171.613 . . 1 . . . . . 537 GLY C . 51496 1
234 . 1 . 1 51 51 GLY CA C 13 45.865 . . 1 . . . . . 537 GLY CA . 51496 1
235 . 1 . 1 51 51 GLY N N 15 110.065 . . 1 . . . . . 537 GLY N . 51496 1
236 . 1 . 1 52 52 VAL H H 1 8.665 . . 1 . . . . . 538 VAL H . 51496 1
237 . 1 . 1 52 52 VAL C C 13 176.689 . . 1 . . . . . 538 VAL C . 51496 1
238 . 1 . 1 52 52 VAL CA C 13 59.013 . . 1 . . . . . 538 VAL CA . 51496 1
239 . 1 . 1 52 52 VAL CB C 13 35.305 . . 1 . . . . . 538 VAL CB . 51496 1
240 . 1 . 1 52 52 VAL N N 15 112.003 . . 1 . . . . . 538 VAL N . 51496 1
241 . 1 . 1 53 53 PHE H H 1 8.873 . . 1 . . . . . 539 PHE H . 51496 1
242 . 1 . 1 53 53 PHE C C 13 180.600 . . 1 . . . . . 539 PHE C . 51496 1
243 . 1 . 1 53 53 PHE CA C 13 55.946 . . 1 . . . . . 539 PHE CA . 51496 1
244 . 1 . 1 53 53 PHE CB C 13 38.789 . . 1 . . . . . 539 PHE CB . 51496 1
245 . 1 . 1 53 53 PHE N N 15 116.944 . . 1 . . . . . 539 PHE N . 51496 1
246 . 1 . 1 54 54 PRO C C 13 176.947 . . 1 . . . . . 540 PRO C . 51496 1
247 . 1 . 1 54 54 PRO CA C 13 61.981 . . 1 . . . . . 540 PRO CA . 51496 1
248 . 1 . 1 54 54 PRO CB C 13 30.719 . . 1 . . . . . 540 PRO CB . 51496 1
249 . 1 . 1 55 55 ALA H H 1 8.091 . . 1 . . . . . 541 ALA H . 51496 1
250 . 1 . 1 55 55 ALA C C 13 177.873 . . 1 . . . . . 541 ALA C . 51496 1
251 . 1 . 1 55 55 ALA CA C 13 55.309 . . 1 . . . . . 541 ALA CA . 51496 1
252 . 1 . 1 55 55 ALA CB C 13 18.024 . . 1 . . . . . 541 ALA CB . 51496 1
253 . 1 . 1 55 55 ALA N N 15 124.698 . . 1 . . . . . 541 ALA N . 51496 1
254 . 1 . 1 56 56 TYR H H 1 6.903 . . 1 . . . . . 542 TYR H . 51496 1
255 . 1 . 1 56 56 TYR C C 13 175.639 . . 1 . . . . . 542 TYR C . 51496 1
256 . 1 . 1 56 56 TYR CA C 13 57.661 . . 1 . . . . . 542 TYR CA . 51496 1
257 . 1 . 1 56 56 TYR CB C 13 36.756 . . 1 . . . . . 542 TYR CB . 51496 1
258 . 1 . 1 56 56 TYR N N 15 109.051 . . 1 . . . . . 542 TYR N . 51496 1
259 . 1 . 1 57 57 TYR H H 1 8.088 . . 1 . . . . . 543 TYR H . 51496 1
260 . 1 . 1 57 57 TYR C C 13 174.560 . . 1 . . . . . 543 TYR C . 51496 1
261 . 1 . 1 57 57 TYR CA C 13 58.422 . . 1 . . . . . 543 TYR CA . 51496 1
262 . 1 . 1 57 57 TYR CB C 13 37.444 . . 1 . . . . . 543 TYR CB . 51496 1
263 . 1 . 1 57 57 TYR N N 15 117.190 . . 1 . . . . . 543 TYR N . 51496 1
264 . 1 . 1 58 58 ALA H H 1 8.351 . . 1 . . . . . 544 ALA H . 51496 1
265 . 1 . 1 58 58 ALA C C 13 174.812 . . 1 . . . . . 544 ALA C . 51496 1
266 . 1 . 1 58 58 ALA CA C 13 50.921 . . 1 . . . . . 544 ALA CA . 51496 1
267 . 1 . 1 58 58 ALA CB C 13 24.486 . . 1 . . . . . 544 ALA CB . 51496 1
268 . 1 . 1 58 58 ALA N N 15 120.481 . . 1 . . . . . 544 ALA N . 51496 1
269 . 1 . 1 59 59 ILE H H 1 8.770 . . 1 . . . . . 545 ILE H . 51496 1
270 . 1 . 1 59 59 ILE C C 13 174.406 . . 1 . . . . . 545 ILE C . 51496 1
271 . 1 . 1 59 59 ILE CA C 13 59.008 . . 1 . . . . . 545 ILE CA . 51496 1
272 . 1 . 1 59 59 ILE CB C 13 42.845 . . 1 . . . . . 545 ILE CB . 51496 1
273 . 1 . 1 59 59 ILE N N 15 114.963 . . 1 . . . . . 545 ILE N . 51496 1
274 . 1 . 1 60 60 GLU H H 1 8.862 . . 1 . . . . . 546 GLU H . 51496 1
275 . 1 . 1 60 60 GLU C C 13 176.938 . . 1 . . . . . 546 GLU C . 51496 1
276 . 1 . 1 60 60 GLU CA C 13 57.510 . . 1 . . . . . 546 GLU CA . 51496 1
277 . 1 . 1 60 60 GLU CB C 13 30.322 . . 1 . . . . . 546 GLU CB . 51496 1
278 . 1 . 1 60 60 GLU N N 15 124.805 . . 1 . . . . . 546 GLU N . 51496 1
279 . 1 . 1 61 61 VAL H H 1 7.881 . . 1 . . . . . 547 VAL H . 51496 1
280 . 1 . 1 61 61 VAL C C 13 175.452 . . 1 . . . . . 547 VAL C . 51496 1
281 . 1 . 1 61 61 VAL CA C 13 61.730 . . 1 . . . . . 547 VAL CA . 51496 1
282 . 1 . 1 61 61 VAL CB C 13 32.542 . . 1 . . . . . 547 VAL CB . 51496 1
283 . 1 . 1 61 61 VAL N N 15 118.726 . . 1 . . . . . 547 VAL N . 51496 1
284 . 1 . 1 62 62 THR H H 1 8.094 . . 1 . . . . . 548 THR H . 51496 1
285 . 1 . 1 62 62 THR C C 13 173.668 . . 1 . . . . . 548 THR C . 51496 1
286 . 1 . 1 62 62 THR CA C 13 61.744 . . 1 . . . . . 548 THR CA . 51496 1
287 . 1 . 1 62 62 THR CB C 13 70.082 . . 1 . . . . . 548 THR CB . 51496 1
288 . 1 . 1 62 62 THR N N 15 116.638 . . 1 . . . . . 548 THR N . 51496 1
289 . 1 . 1 63 63 LYS H H 1 8.146 . . 1 . . . . . 549 LYS H . 51496 1
290 . 1 . 1 63 63 LYS C C 13 171.304 . . 1 . . . . . 549 LYS C . 51496 1
291 . 1 . 1 63 63 LYS CA C 13 57.747 . . 1 . . . . . 549 LYS CA . 51496 1
292 . 1 . 1 63 63 LYS CB C 13 33.782 . . 1 . . . . . 549 LYS CB . 51496 1
293 . 1 . 1 63 63 LYS N N 15 128.586 . . 1 . . . . . 549 LYS N . 51496 1
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