data_17247
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17247
_Entry.Title
;
Solution NMR Structure of xenopus Fn14
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-10-11
_Entry.Accession_date 2010-10-11
_Entry.Last_release_date 2013-06-04
_Entry.Original_release_date 2013-06-04
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Details 'solution NMR structure of xenopus Fn14 CRD'
_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.Entry_ID
1 M. Pellegrini M. . . 17247
2 L. Willen . . . 17247
3 M. Perroud . . . 17247
4 D. Krushinskie . . . 17247
5 K. Strauch . . . 17247
6 H. Cuervo . . . 17247
7 Y. Sun . . . 17247
8 E. Day . S. . 17247
9 P. Schneider . . . 17247
10 T. Zheng . S. . 17247
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 17247
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
CRD . 17247
Fn14 . 17247
mutagenesis . 17247
'NMR structure' . 17247
'TNF Receptor' . 17247
TWEAK . 17247
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17247
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 36 17247
'1H chemical shifts' 211 17247
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 . . 2013-06-04 2010-10-11 original author . 17247
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2kmz 'human Fn14 solution NMR structure' 17247
PDB 2KN0 'BMRB Entry Tracking System' 17247
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID 17247
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 23438059
_Citation.Full_citation .
_Citation.Title 'Structure of the extracellular domains of human and Xenopus Fn14: implications in the evolution of TWEAK and Fn14 interactions.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'FEBS J.'
_Citation.Journal_name_full 'The FEBS journal'
_Citation.Journal_volume 280
_Citation.Journal_issue 8
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 1818
_Citation.Page_last 1829
_Citation.Year 2013
_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.Entry_ID
_Citation_author.Citation_ID
1 Maria Pellegrini . . . 17247 1
2 Laure Willen . . . 17247 1
3 Mai Perroud . . . 17247 1
4 Dennis Krushinskie . . . 17247 1
5 Kathy Strauch . . . 17247 1
6 Hernan Cuervo . . . 17247 1
7 Eric Day . S. . 17247 1
8 Pascal Schneider . . . 17247 1
9 Timothy Zheng . S. . 17247 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17247
_Assembly.ID 1
_Assembly.Name xeFn14
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 xeFn14 1 $xeFn14 A . yes native no no . . . 17247 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 17247 1
2 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 17247 1
3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 17247 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_xeFn14
_Entity.Sf_category entity
_Entity.Sf_framecode xeFn14
_Entity.Entry_ID 17247
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name xeFn14
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
SQGECPEGRAYSQDLGKCME
CSVCKNSEKSDFCQNCPSKT
EQPDFPWIWVEQKLISEEDL
HHHHHH
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq 'residues 1-54 correspond to xenopus Fn14 residues 23-72'
_Entity.Polymer_author_seq_details 'the recombinant protein fragment contained a C-terminal Myc-His tag, the tag residues were not included in the structure calculations'
_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 66
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment 'xenopus Fn14 (23-72)'
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 5682.339
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 2KN0 . "Solution Nmr Structure Of Xenopus Fn14" . . . . . 100.00 66 100.00 100.00 3.39e-40 . . . . 17247 1
2 no GB AAI69735 . "Fn14 protein [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.41e-29 . . . . 17247 1
3 no GB AAI69737 . "Fn14 protein [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.41e-29 . . . . 17247 1
4 no GB AAR21225 . "Fn14 [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.67e-29 . . . . 17247 1
5 no REF NP_001083640 . "tumor necrosis factor receptor superfamily, member 12A precursor [Xenopus laevis]" . . . . . 75.76 120 100.00 100.00 1.67e-29 . . . . 17247 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . SER . 17247 1
2 . GLN . 17247 1
3 . GLY . 17247 1
4 . GLU . 17247 1
5 . CYS . 17247 1
6 . PRO . 17247 1
7 . GLU . 17247 1
8 . GLY . 17247 1
9 . ARG . 17247 1
10 . ALA . 17247 1
11 . TYR . 17247 1
12 . SER . 17247 1
13 . GLN . 17247 1
14 . ASP . 17247 1
15 . LEU . 17247 1
16 . GLY . 17247 1
17 . LYS . 17247 1
18 . CYS . 17247 1
19 . MET . 17247 1
20 . GLU . 17247 1
21 . CYS . 17247 1
22 . SER . 17247 1
23 . VAL . 17247 1
24 . CYS . 17247 1
25 . LYS . 17247 1
26 . ASN . 17247 1
27 . SER . 17247 1
28 . GLU . 17247 1
29 . LYS . 17247 1
30 . SER . 17247 1
31 . ASP . 17247 1
32 . PHE . 17247 1
33 . CYS . 17247 1
34 . GLN . 17247 1
35 . ASN . 17247 1
36 . CYS . 17247 1
37 . PRO . 17247 1
38 . SER . 17247 1
39 . LYS . 17247 1
40 . THR . 17247 1
41 . GLU . 17247 1
42 . GLN . 17247 1
43 . PRO . 17247 1
44 . ASP . 17247 1
45 . PHE . 17247 1
46 . PRO . 17247 1
47 . TRP . 17247 1
48 . ILE . 17247 1
49 . TRP . 17247 1
50 . VAL . 17247 1
51 . GLU . 17247 1
52 . GLN . 17247 1
53 . LYS . 17247 1
54 . LEU . 17247 1
55 . ILE . 17247 1
56 . SER . 17247 1
57 . GLU . 17247 1
58 . GLU . 17247 1
59 . ASP . 17247 1
60 . LEU . 17247 1
61 . HIS . 17247 1
62 . HIS . 17247 1
63 . HIS . 17247 1
64 . HIS . 17247 1
65 . HIS . 17247 1
66 . HIS . 17247 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
. SER 1 1 17247 1
. GLN 2 2 17247 1
. GLY 3 3 17247 1
. GLU 4 4 17247 1
. CYS 5 5 17247 1
. PRO 6 6 17247 1
. GLU 7 7 17247 1
. GLY 8 8 17247 1
. ARG 9 9 17247 1
. ALA 10 10 17247 1
. TYR 11 11 17247 1
. SER 12 12 17247 1
. GLN 13 13 17247 1
. ASP 14 14 17247 1
. LEU 15 15 17247 1
. GLY 16 16 17247 1
. LYS 17 17 17247 1
. CYS 18 18 17247 1
. MET 19 19 17247 1
. GLU 20 20 17247 1
. CYS 21 21 17247 1
. SER 22 22 17247 1
. VAL 23 23 17247 1
. CYS 24 24 17247 1
. LYS 25 25 17247 1
. ASN 26 26 17247 1
. SER 27 27 17247 1
. GLU 28 28 17247 1
. LYS 29 29 17247 1
. SER 30 30 17247 1
. ASP 31 31 17247 1
. PHE 32 32 17247 1
. CYS 33 33 17247 1
. GLN 34 34 17247 1
. ASN 35 35 17247 1
. CYS 36 36 17247 1
. PRO 37 37 17247 1
. SER 38 38 17247 1
. LYS 39 39 17247 1
. THR 40 40 17247 1
. GLU 41 41 17247 1
. GLN 42 42 17247 1
. PRO 43 43 17247 1
. ASP 44 44 17247 1
. PHE 45 45 17247 1
. PRO 46 46 17247 1
. TRP 47 47 17247 1
. ILE 48 48 17247 1
. TRP 49 49 17247 1
. VAL 50 50 17247 1
. GLU 51 51 17247 1
. GLN 52 52 17247 1
. LYS 53 53 17247 1
. LEU 54 54 17247 1
. ILE 55 55 17247 1
. SER 56 56 17247 1
. GLU 57 57 17247 1
. GLU 58 58 17247 1
. ASP 59 59 17247 1
. LEU 60 60 17247 1
. HIS 61 61 17247 1
. HIS 62 62 17247 1
. HIS 63 63 17247 1
. HIS 64 64 17247 1
. HIS 65 65 17247 1
. HIS 66 66 17247 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 17247
_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.Subvariant
_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.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $xeFn14 . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . . . . 'TNFRSF12A, FN14' . . . . 17247 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 17247
_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_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_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.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $xeFn14 . 'recombinant technology' 'Pichia Pastoris' . . . Pichia Pastoris . . . . . . . . . . . . . . . . N/A . . . . . . 17247 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Sample.Sf_category sample
_Sample.Sf_framecode sample
_Sample.Entry_ID 17247
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O, 5% 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 xeFn14 '[U-99% 15N]' . . 1 $xeFn14 . . . 500 700 uM . . . . 17247 1
2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17247 1
3 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 17247 1
4 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 17247 1
5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17247 1
6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17247 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 17247
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 140 . mM 17247 1
pH 7.4 . pH 17247 1
pressure 1 . atm 17247 1
temperature 298 . K 17247 1
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 17247
_Software.ID 1
_Software.Name CNS
_Software.Version 1.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger A. T. et.al.' . . 17247 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 17247 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 17247
_Software.ID 2
_Software.Name SPARKY
_Software.Version 3.11
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 17247 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 17247 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 17247
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 17247
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 600 . . . 17247 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 17247
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17247 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 17247
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 17247 1
N 15 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 17247 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 17247
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '3D 1H-15N NOESY' . . . 17247 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
2 $SPARKY . . 17247 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 3 3 GLY H H 1 8.028 0.002 . 1 . . . . 3 GLY H . 17247 1
2 . 1 1 3 3 GLY HA2 H 1 3.567 0.002 . 2 . . . . 3 GLY HA2 . 17247 1
3 . 1 1 3 3 GLY HA3 H 1 3.413 0.001 . 2 . . . . 3 GLY HA3 . 17247 1
4 . 1 1 3 3 GLY N N 15 110.780 0.009 . 1 . . . . 3 GLY N . 17247 1
5 . 1 1 4 4 GLU H H 1 7.992 0.002 . 1 . . . . 4 GLU H . 17247 1
6 . 1 1 4 4 GLU HA H 1 4.169 0.003 . 1 . . . . 4 GLU HA . 17247 1
7 . 1 1 4 4 GLU HB2 H 1 1.884 0.000 . 2 . . . . 4 GLU HB2 . 17247 1
8 . 1 1 4 4 GLU HB3 H 1 1.794 0.000 . 2 . . . . 4 GLU HB3 . 17247 1
9 . 1 1 4 4 GLU HG2 H 1 2.027 0.001 . 1 . . . . 4 GLU HG2 . 17247 1
10 . 1 1 4 4 GLU HG3 H 1 2.027 0.001 . 1 . . . . 4 GLU HG3 . 17247 1
11 . 1 1 4 4 GLU N N 15 119.948 0.037 . 1 . . . . 4 GLU N . 17247 1
12 . 1 1 5 5 CYS H H 1 8.458 0.003 . 1 . . . . 5 CYS H . 17247 1
13 . 1 1 5 5 CYS HA H 1 5.109 0.008 . 1 . . . . 5 CYS HA . 17247 1
14 . 1 1 5 5 CYS HB2 H 1 2.657 0.002 . 2 . . . . 5 CYS HB2 . 17247 1
15 . 1 1 5 5 CYS HB3 H 1 2.485 0.004 . 2 . . . . 5 CYS HB3 . 17247 1
16 . 1 1 5 5 CYS N N 15 119.368 0.034 . 1 . . . . 5 CYS N . 17247 1
17 . 1 1 6 6 PRO HA H 1 4.419 0.005 . 1 . . . . 6 PRO HA . 17247 1
18 . 1 1 6 6 PRO HD2 H 1 3.858 0.000 . 2 . . . . 6 PRO HD2 . 17247 1
19 . 1 1 6 6 PRO HD3 H 1 3.149 0.001 . 2 . . . . 6 PRO HD3 . 17247 1
20 . 1 1 7 7 GLU H H 1 8.291 0.003 . 1 . . . . 7 GLU H . 17247 1
21 . 1 1 7 7 GLU HA H 1 3.987 0.003 . 1 . . . . 7 GLU HA . 17247 1
22 . 1 1 7 7 GLU HB2 H 1 1.848 0.000 . 2 . . . . 7 GLU HB2 . 17247 1
23 . 1 1 7 7 GLU HG2 H 1 2.197 0.004 . 1 . . . . 7 GLU HG2 . 17247 1
24 . 1 1 7 7 GLU HG3 H 1 2.197 0.004 . 1 . . . . 7 GLU HG3 . 17247 1
25 . 1 1 7 7 GLU N N 15 119.412 0.040 . 1 . . . . 7 GLU N . 17247 1
26 . 1 1 8 8 GLY H H 1 8.876 0.003 . 1 . . . . 8 GLY H . 17247 1
27 . 1 1 8 8 GLY HA2 H 1 4.261 0.010 . 2 . . . . 8 GLY HA2 . 17247 1
28 . 1 1 8 8 GLY HA3 H 1 3.652 0.001 . 2 . . . . 8 GLY HA3 . 17247 1
29 . 1 1 8 8 GLY N N 15 113.611 0.627 . 1 . . . . 8 GLY N . 17247 1
30 . 1 1 9 9 ARG H H 1 8.195 0.020 . 1 . . . . 9 ARG H . 17247 1
31 . 1 1 9 9 ARG HA H 1 5.305 0.004 . 1 . . . . 9 ARG HA . 17247 1
32 . 1 1 9 9 ARG HB2 H 1 1.610 0.004 . 2 . . . . 9 ARG HB2 . 17247 1
33 . 1 1 9 9 ARG HB3 H 1 1.367 0.001 . 2 . . . . 9 ARG HB3 . 17247 1
34 . 1 1 9 9 ARG HD2 H 1 2.731 0.000 . 2 . . . . 9 ARG HD2 . 17247 1
35 . 1 1 9 9 ARG HD3 H 1 2.638 0.016 . 2 . . . . 9 ARG HD3 . 17247 1
36 . 1 1 9 9 ARG HG2 H 1 1.213 0.008 . 2 . . . . 9 ARG HG2 . 17247 1
37 . 1 1 9 9 ARG N N 15 119.572 0.021 . 1 . . . . 9 ARG N . 17247 1
38 . 1 1 10 10 ALA H H 1 8.765 0.007 . 1 . . . . 10 ALA H . 17247 1
39 . 1 1 10 10 ALA HA H 1 4.507 0.002 . 1 . . . . 10 ALA HA . 17247 1
40 . 1 1 10 10 ALA HB1 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1
41 . 1 1 10 10 ALA HB2 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1
42 . 1 1 10 10 ALA HB3 H 1 1.349 0.005 . 1 . . . . 10 ALA MB . 17247 1
43 . 1 1 10 10 ALA N N 15 120.523 0.014 . 1 . . . . 10 ALA N . 17247 1
44 . 1 1 11 11 TYR H H 1 9.026 0.005 . 1 . . . . 11 TYR H . 17247 1
45 . 1 1 11 11 TYR HA H 1 3.843 0.002 . 1 . . . . 11 TYR HA . 17247 1
46 . 1 1 11 11 TYR HB2 H 1 2.887 0.002 . 2 . . . . 11 TYR HB2 . 17247 1
47 . 1 1 11 11 TYR HB3 H 1 2.672 0.007 . 2 . . . . 11 TYR HB3 . 17247 1
48 . 1 1 11 11 TYR HD1 H 1 6.648 0.004 . 1 . . . . 11 TYR HD1 . 17247 1
49 . 1 1 11 11 TYR HD2 H 1 6.648 0.004 . 1 . . . . 11 TYR HD2 . 17247 1
50 . 1 1 11 11 TYR HE1 H 1 6.457 0.001 . 1 . . . . 11 TYR HE1 . 17247 1
51 . 1 1 11 11 TYR HE2 H 1 6.457 0.001 . 1 . . . . 11 TYR HE2 . 17247 1
52 . 1 1 11 11 TYR N N 15 123.732 0.010 . 1 . . . . 11 TYR N . 17247 1
53 . 1 1 12 12 SER H H 1 7.473 0.003 . 1 . . . . 12 SER H . 17247 1
54 . 1 1 12 12 SER HA H 1 4.649 0.005 . 1 . . . . 12 SER HA . 17247 1
55 . 1 1 12 12 SER HB2 H 1 3.646 0.002 . 2 . . . . 12 SER HB2 . 17247 1
56 . 1 1 12 12 SER HB3 H 1 3.588 0.001 . 2 . . . . 12 SER HB3 . 17247 1
57 . 1 1 12 12 SER N N 15 121.259 0.015 . 1 . . . . 12 SER N . 17247 1
58 . 1 1 13 13 GLN H H 1 8.660 0.004 . 1 . . . . 13 GLN H . 17247 1
59 . 1 1 13 13 GLN HA H 1 3.937 0.001 . 1 . . . . 13 GLN HA . 17247 1
60 . 1 1 13 13 GLN HB2 H 1 2.069 0.004 . 1 . . . . 13 GLN HB2 . 17247 1
61 . 1 1 13 13 GLN HB3 H 1 2.069 0.004 . 1 . . . . 13 GLN HB3 . 17247 1
62 . 1 1 13 13 GLN HG2 H 1 2.459 0.006 . 1 . . . . 13 GLN HG2 . 17247 1
63 . 1 1 13 13 GLN HG3 H 1 2.459 0.006 . 1 . . . . 13 GLN HG3 . 17247 1
64 . 1 1 13 13 GLN N N 15 131.258 0.008 . 1 . . . . 13 GLN N . 17247 1
65 . 1 1 14 14 ASP H H 1 9.782 0.004 . 1 . . . . 14 ASP H . 17247 1
66 . 1 1 14 14 ASP HA H 1 4.216 0.002 . 1 . . . . 14 ASP HA . 17247 1
67 . 1 1 14 14 ASP HB2 H 1 2.422 0.002 . 1 . . . . 14 ASP HB2 . 17247 1
68 . 1 1 14 14 ASP HB3 H 1 2.422 0.002 . 1 . . . . 14 ASP HB3 . 17247 1
69 . 1 1 14 14 ASP N N 15 121.230 0.012 . 1 . . . . 14 ASP N . 17247 1
70 . 1 1 15 15 LEU H H 1 7.718 0.003 . 1 . . . . 15 LEU H . 17247 1
71 . 1 1 15 15 LEU HA H 1 4.243 0.001 . 1 . . . . 15 LEU HA . 17247 1
72 . 1 1 15 15 LEU HB2 H 1 1.294 0.005 . 2 . . . . 15 LEU HB2 . 17247 1
73 . 1 1 15 15 LEU HB3 H 1 1.571 0.008 . 2 . . . . 15 LEU HB3 . 17247 1
74 . 1 1 15 15 LEU HD11 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1
75 . 1 1 15 15 LEU HD12 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1
76 . 1 1 15 15 LEU HD13 H 1 0.885 0.000 . 2 . . . . 15 LEU MD1 . 17247 1
77 . 1 1 15 15 LEU HD21 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1
78 . 1 1 15 15 LEU HD22 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1
79 . 1 1 15 15 LEU HD23 H 1 0.739 0.006 . 2 . . . . 15 LEU MD2 . 17247 1
80 . 1 1 15 15 LEU N N 15 115.477 0.008 . 1 . . . . 15 LEU N . 17247 1
81 . 1 1 16 16 GLY H H 1 8.072 0.056 . 1 . . . . 16 GLY H . 17247 1
82 . 1 1 16 16 GLY HA2 H 1 3.741 0.000 . 2 . . . . 16 GLY HA2 . 17247 1
83 . 1 1 16 16 GLY HA3 H 1 3.630 0.000 . 2 . . . . 16 GLY HA3 . 17247 1
84 . 1 1 16 16 GLY N N 15 111.342 0.014 . 1 . . . . 16 GLY N . 17247 1
85 . 1 1 17 17 LYS H H 1 6.736 0.004 . 1 . . . . 17 LYS H . 17247 1
86 . 1 1 17 17 LYS HA H 1 4.560 0.002 . 1 . . . . 17 LYS HA . 17247 1
87 . 1 1 17 17 LYS HB2 H 1 1.731 0.004 . 2 . . . . 17 LYS HB2 . 17247 1
88 . 1 1 17 17 LYS HB3 H 1 1.476 0.002 . 2 . . . . 17 LYS HB3 . 17247 1
89 . 1 1 17 17 LYS HG2 H 1 0.928 0.000 . 2 . . . . 17 LYS HG2 . 17247 1
90 . 1 1 17 17 LYS HG3 H 1 0.791 0.006 . 2 . . . . 17 LYS HG3 . 17247 1
91 . 1 1 17 17 LYS N N 15 111.749 0.029 . 1 . . . . 17 LYS N . 17247 1
92 . 1 1 18 18 CYS H H 1 8.787 0.001 . 1 . . . . 18 CYS H . 17247 1
93 . 1 1 18 18 CYS HA H 1 4.490 0.005 . 1 . . . . 18 CYS HA . 17247 1
94 . 1 1 18 18 CYS HB2 H 1 3.032 0.002 . 2 . . . . 18 CYS HB2 . 17247 1
95 . 1 1 18 18 CYS HB3 H 1 2.345 0.003 . 2 . . . . 18 CYS HB3 . 17247 1
96 . 1 1 18 18 CYS N N 15 118.891 0.016 . 1 . . . . 18 CYS N . 17247 1
97 . 1 1 19 19 MET H H 1 8.668 0.009 . 1 . . . . 19 MET H . 17247 1
98 . 1 1 19 19 MET HA H 1 4.543 0.003 . 1 . . . . 19 MET HA . 17247 1
99 . 1 1 19 19 MET HB2 H 1 0.871 0.007 . 2 . . . . 19 MET HB2 . 17247 1
100 . 1 1 19 19 MET HB3 H 1 0.123 0.006 . 2 . . . . 19 MET HB3 . 17247 1
101 . 1 1 19 19 MET HG2 H 1 1.766 0.005 . 2 . . . . 19 MET HG2 . 17247 1
102 . 1 1 19 19 MET HG3 H 1 1.610 0.005 . 2 . . . . 19 MET HG3 . 17247 1
103 . 1 1 19 19 MET N N 15 124.226 0.015 . 1 . . . . 19 MET N . 17247 1
104 . 1 1 20 20 GLU H H 1 8.482 0.001 . 1 . . . . 20 GLU H . 17247 1
105 . 1 1 20 20 GLU HA H 1 4.063 0.006 . 1 . . . . 20 GLU HA . 17247 1
106 . 1 1 20 20 GLU HB2 H 1 1.910 0.007 . 1 . . . . 20 GLU HB2 . 17247 1
107 . 1 1 20 20 GLU HB3 H 1 1.910 0.007 . 1 . . . . 20 GLU HB3 . 17247 1
108 . 1 1 20 20 GLU HG2 H 1 2.183 0.001 . 1 . . . . 20 GLU HG2 . 17247 1
109 . 1 1 20 20 GLU HG3 H 1 2.183 0.001 . 1 . . . . 20 GLU HG3 . 17247 1
110 . 1 1 20 20 GLU N N 15 119.707 0.010 . 1 . . . . 20 GLU N . 17247 1
111 . 1 1 21 21 CYS H H 1 8.675 0.003 . 1 . . . . 21 CYS H . 17247 1
112 . 1 1 21 21 CYS HA H 1 4.710 0.004 . 1 . . . . 21 CYS HA . 17247 1
113 . 1 1 21 21 CYS HB2 H 1 3.059 0.001 . 2 . . . . 21 CYS HB2 . 17247 1
114 . 1 1 21 21 CYS HB3 H 1 2.782 0.006 . 2 . . . . 21 CYS HB3 . 17247 1
115 . 1 1 21 21 CYS N N 15 121.558 0.020 . 1 . . . . 21 CYS N . 17247 1
116 . 1 1 23 23 VAL H H 1 7.280 0.003 . 1 . . . . 23 VAL H . 17247 1
117 . 1 1 23 23 VAL HA H 1 4.072 0.002 . 1 . . . . 23 VAL HA . 17247 1
118 . 1 1 23 23 VAL HB H 1 2.420 0.003 . 1 . . . . 23 VAL HB . 17247 1
119 . 1 1 23 23 VAL HG11 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1
120 . 1 1 23 23 VAL HG12 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1
121 . 1 1 23 23 VAL HG13 H 1 1.135 0.005 . 2 . . . . 23 VAL MG1 . 17247 1
122 . 1 1 23 23 VAL HG21 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1
123 . 1 1 23 23 VAL HG22 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1
124 . 1 1 23 23 VAL HG23 H 1 1.007 0.004 . 2 . . . . 23 VAL MG2 . 17247 1
125 . 1 1 23 23 VAL N N 15 118.261 0.010 . 1 . . . . 23 VAL N . 17247 1
126 . 1 1 24 24 CYS H H 1 7.767 0.002 . 1 . . . . 24 CYS H . 17247 1
127 . 1 1 24 24 CYS HA H 1 4.180 0.000 . 1 . . . . 24 CYS HA . 17247 1
128 . 1 1 24 24 CYS HB2 H 1 2.978 0.001 . 1 . . . . 24 CYS HB2 . 17247 1
129 . 1 1 24 24 CYS HB3 H 1 2.978 0.001 . 1 . . . . 24 CYS HB3 . 17247 1
130 . 1 1 24 24 CYS N N 15 119.304 0.017 . 1 . . . . 24 CYS N . 17247 1
131 . 1 1 28 28 GLU HG2 H 1 2.117 0.000 . 1 . . . . 28 GLU HG2 . 17247 1
132 . 1 1 28 28 GLU HG3 H 1 2.117 0.000 . 1 . . . . 28 GLU HG3 . 17247 1
133 . 1 1 29 29 LYS H H 1 8.202 0.004 . 1 . . . . 29 LYS H . 17247 1
134 . 1 1 29 29 LYS HA H 1 4.139 0.002 . 1 . . . . 29 LYS HA . 17247 1
135 . 1 1 29 29 LYS HB2 H 1 1.739 0.001 . 2 . . . . 29 LYS HB2 . 17247 1
136 . 1 1 29 29 LYS HB3 H 1 1.583 0.007 . 2 . . . . 29 LYS HB3 . 17247 1
137 . 1 1 29 29 LYS HG2 H 1 1.262 0.005 . 1 . . . . 29 LYS HG2 . 17247 1
138 . 1 1 29 29 LYS HG3 H 1 1.262 0.005 . 1 . . . . 29 LYS HG3 . 17247 1
139 . 1 1 29 29 LYS N N 15 120.600 0.034 . 1 . . . . 29 LYS N . 17247 1
140 . 1 1 30 30 SER H H 1 7.536 0.003 . 1 . . . . 30 SER H . 17247 1
141 . 1 1 30 30 SER HA H 1 4.281 0.002 . 1 . . . . 30 SER HA . 17247 1
142 . 1 1 30 30 SER HB2 H 1 3.636 0.002 . 2 . . . . 30 SER HB2 . 17247 1
143 . 1 1 30 30 SER HB3 H 1 3.342 0.004 . 2 . . . . 30 SER HB3 . 17247 1
144 . 1 1 30 30 SER N N 15 117.040 0.033 . 1 . . . . 30 SER N . 17247 1
145 . 1 1 31 31 ASP H H 1 9.097 0.002 . 1 . . . . 31 ASP H . 17247 1
146 . 1 1 31 31 ASP HA H 1 4.101 0.004 . 1 . . . . 31 ASP HA . 17247 1
147 . 1 1 31 31 ASP HB2 H 1 2.807 0.003 . 1 . . . . 31 ASP HB2 . 17247 1
148 . 1 1 31 31 ASP HB3 H 1 2.807 0.003 . 1 . . . . 31 ASP HB3 . 17247 1
149 . 1 1 31 31 ASP N N 15 126.257 0.013 . 1 . . . . 31 ASP N . 17247 1
150 . 1 1 32 32 PHE H H 1 8.631 0.003 . 1 . . . . 32 PHE H . 17247 1
151 . 1 1 32 32 PHE HA H 1 4.373 0.003 . 1 . . . . 32 PHE HA . 17247 1
152 . 1 1 32 32 PHE HB2 H 1 2.778 0.006 . 2 . . . . 32 PHE HB2 . 17247 1
153 . 1 1 32 32 PHE HB3 H 1 2.420 0.003 . 2 . . . . 32 PHE HB3 . 17247 1
154 . 1 1 32 32 PHE HD1 H 1 6.908 0.002 . 1 . . . . 32 PHE HD1 . 17247 1
155 . 1 1 32 32 PHE HD2 H 1 6.908 0.002 . 1 . . . . 32 PHE HD2 . 17247 1
156 . 1 1 32 32 PHE HE1 H 1 7.291 0.004 . 1 . . . . 32 PHE HE1 . 17247 1
157 . 1 1 32 32 PHE HE2 H 1 7.291 0.004 . 1 . . . . 32 PHE HE2 . 17247 1
158 . 1 1 32 32 PHE HZ H 1 7.017 0.001 . 1 . . . . 32 PHE HZ . 17247 1
159 . 1 1 32 32 PHE N N 15 118.713 0.019 . 1 . . . . 32 PHE N . 17247 1
160 . 1 1 33 33 CYS H H 1 6.822 0.003 . 1 . . . . 33 CYS H . 17247 1
161 . 1 1 33 33 CYS HA H 1 3.919 0.004 . 1 . . . . 33 CYS HA . 17247 1
162 . 1 1 33 33 CYS HB2 H 1 2.856 0.004 . 2 . . . . 33 CYS HB2 . 17247 1
163 . 1 1 33 33 CYS HB3 H 1 2.577 0.002 . 2 . . . . 33 CYS HB3 . 17247 1
164 . 1 1 33 33 CYS N N 15 118.803 0.016 . 1 . . . . 33 CYS N . 17247 1
165 . 1 1 34 34 GLN H H 1 7.875 0.003 . 1 . . . . 34 GLN H . 17247 1
166 . 1 1 34 34 GLN HA H 1 4.042 0.002 . 1 . . . . 34 GLN HA . 17247 1
167 . 1 1 34 34 GLN HB2 H 1 1.979 0.002 . 1 . . . . 34 GLN HB2 . 17247 1
168 . 1 1 34 34 GLN HB3 H 1 1.979 0.002 . 1 . . . . 34 GLN HB3 . 17247 1
169 . 1 1 34 34 GLN HE21 H 1 7.404 0.000 . 1 . . . . 34 GLN HE21 . 17247 1
170 . 1 1 34 34 GLN HE22 H 1 7.404 0.000 . 1 . . . . 34 GLN HE22 . 17247 1
171 . 1 1 34 34 GLN HG2 H 1 2.291 0.002 . 1 . . . . 34 GLN HG2 . 17247 1
172 . 1 1 34 34 GLN HG3 H 1 2.291 0.002 . 1 . . . . 34 GLN HG3 . 17247 1
173 . 1 1 34 34 GLN N N 15 119.009 0.025 . 1 . . . . 34 GLN N . 17247 1
174 . 1 1 35 35 ASN H H 1 7.654 0.006 . 1 . . . . 35 ASN H . 17247 1
175 . 1 1 35 35 ASN HA H 1 4.936 0.001 . 1 . . . . 35 ASN HA . 17247 1
176 . 1 1 35 35 ASN HB2 H 1 3.112 0.004 . 2 . . . . 35 ASN HB2 . 17247 1
177 . 1 1 35 35 ASN HB3 H 1 2.627 0.006 . 2 . . . . 35 ASN HB3 . 17247 1
178 . 1 1 35 35 ASN N N 15 115.831 0.019 . 1 . . . . 35 ASN N . 17247 1
179 . 1 1 36 36 CYS H H 1 7.218 0.003 . 1 . . . . 36 CYS H . 17247 1
180 . 1 1 36 36 CYS HA H 1 4.819 0.001 . 1 . . . . 36 CYS HA . 17247 1
181 . 1 1 36 36 CYS HB2 H 1 3.090 0.003 . 2 . . . . 36 CYS HB2 . 17247 1
182 . 1 1 36 36 CYS HB3 H 1 3.013 0.008 . 2 . . . . 36 CYS HB3 . 17247 1
183 . 1 1 36 36 CYS N N 15 120.323 0.013 . 1 . . . . 36 CYS N . 17247 1
184 . 1 1 37 37 PRO HD2 H 1 3.803 0.001 . 2 . . . . 37 PRO HD2 . 17247 1
185 . 1 1 37 37 PRO HD3 H 1 3.625 0.001 . 2 . . . . 37 PRO HD3 . 17247 1
186 . 1 1 39 39 LYS HA H 1 4.288 0.000 . 1 . . . . 39 LYS HA . 17247 1
187 . 1 1 40 40 THR H H 1 8.088 0.003 . 1 . . . . 40 THR H . 17247 1
188 . 1 1 40 40 THR HA H 1 4.173 0.002 . 1 . . . . 40 THR HA . 17247 1
189 . 1 1 40 40 THR HB H 1 4.046 0.000 . 1 . . . . 40 THR HB . 17247 1
190 . 1 1 40 40 THR HG21 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1
191 . 1 1 40 40 THR HG22 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1
192 . 1 1 40 40 THR HG23 H 1 1.053 0.002 . 1 . . . . 40 THR MG . 17247 1
193 . 1 1 40 40 THR N N 15 115.451 0.028 . 1 . . . . 40 THR N . 17247 1
194 . 1 1 42 42 GLN H H 1 8.280 0.001 . 1 . . . . 42 GLN H . 17247 1
195 . 1 1 42 42 GLN HA H 1 4.497 0.002 . 1 . . . . 42 GLN HA . 17247 1
196 . 1 1 42 42 GLN HB2 H 1 1.967 0.000 . 2 . . . . 42 GLN HB2 . 17247 1
197 . 1 1 42 42 GLN HB3 H 1 1.802 0.000 . 2 . . . . 42 GLN HB3 . 17247 1
198 . 1 1 42 42 GLN HG2 H 1 2.236 0.000 . 1 . . . . 42 GLN HG2 . 17247 1
199 . 1 1 42 42 GLN HG3 H 1 2.236 0.000 . 1 . . . . 42 GLN HG3 . 17247 1
200 . 1 1 42 42 GLN N N 15 122.206 0.003 . 1 . . . . 42 GLN N . 17247 1
201 . 1 1 43 43 PRO HD2 H 1 3.586 0.000 . 2 . . . . 43 PRO HD2 . 17247 1
202 . 1 1 43 43 PRO HD3 H 1 3.508 0.000 . 2 . . . . 43 PRO HD3 . 17247 1
203 . 1 1 44 44 ASP H H 1 8.200 0.009 . 1 . . . . 44 ASP H . 17247 1
204 . 1 1 44 44 ASP HA H 1 4.342 0.008 . 1 . . . . 44 ASP HA . 17247 1
205 . 1 1 44 44 ASP HB2 H 1 2.365 0.005 . 1 . . . . 44 ASP HB2 . 17247 1
206 . 1 1 44 44 ASP HB3 H 1 2.365 0.005 . 1 . . . . 44 ASP HB3 . 17247 1
207 . 1 1 44 44 ASP N N 15 119.590 0.030 . 1 . . . . 44 ASP N . 17247 1
208 . 1 1 45 45 PHE H H 1 7.773 0.002 . 1 . . . . 45 PHE H . 17247 1
209 . 1 1 45 45 PHE HA H 1 4.559 0.004 . 1 . . . . 45 PHE HA . 17247 1
210 . 1 1 45 45 PHE HB2 H 1 2.570 0.000 . 1 . . . . 45 PHE HB2 . 17247 1
211 . 1 1 45 45 PHE HB3 H 1 2.570 0.000 . 1 . . . . 45 PHE HB3 . 17247 1
212 . 1 1 45 45 PHE HD1 H 1 7.026 0.000 . 1 . . . . 45 PHE HD1 . 17247 1
213 . 1 1 45 45 PHE HD2 H 1 7.026 0.000 . 1 . . . . 45 PHE HD2 . 17247 1
214 . 1 1 45 45 PHE N N 15 120.327 0.034 . 1 . . . . 45 PHE N . 17247 1
215 . 1 1 46 46 PRO HA H 1 4.221 0.001 . 1 . . . . 46 PRO HA . 17247 1
216 . 1 1 46 46 PRO HD2 H 1 3.470 0.000 . 2 . . . . 46 PRO HD2 . 17247 1
217 . 1 1 46 46 PRO HD3 H 1 3.124 0.000 . 2 . . . . 46 PRO HD3 . 17247 1
218 . 1 1 47 47 TRP H H 1 7.630 0.002 . 1 . . . . 47 TRP H . 17247 1
219 . 1 1 47 47 TRP HA H 1 4.508 0.005 . 1 . . . . 47 TRP HA . 17247 1
220 . 1 1 47 47 TRP HB2 H 1 3.062 0.002 . 1 . . . . 47 TRP HB2 . 17247 1
221 . 1 1 47 47 TRP HB3 H 1 3.062 0.002 . 1 . . . . 47 TRP HB3 . 17247 1
222 . 1 1 47 47 TRP N N 15 119.972 0.026 . 1 . . . . 47 TRP N . 17247 1
223 . 1 1 48 48 ILE H H 1 7.544 0.002 . 1 . . . . 48 ILE H . 17247 1
224 . 1 1 48 48 ILE HA H 1 3.953 0.001 . 1 . . . . 48 ILE HA . 17247 1
225 . 1 1 48 48 ILE HB H 1 1.548 0.005 . 1 . . . . 48 ILE HB . 17247 1
226 . 1 1 48 48 ILE HD11 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1
227 . 1 1 48 48 ILE HD12 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1
228 . 1 1 48 48 ILE HD13 H 1 0.776 0.127 . 1 . . . . 48 ILE MD . 17247 1
229 . 1 1 48 48 ILE HG12 H 1 0.605 0.001 . 1 . . . . 48 ILE HG12 . 17247 1
230 . 1 1 48 48 ILE HG13 H 1 0.605 0.001 . 1 . . . . 48 ILE HG13 . 17247 1
231 . 1 1 48 48 ILE N N 15 121.765 0.025 . 1 . . . . 48 ILE N . 17247 1
232 . 1 1 49 49 TRP H H 1 7.887 0.008 . 1 . . . . 49 TRP H . 17247 1
233 . 1 1 49 49 TRP HA H 1 4.478 0.004 . 1 . . . . 49 TRP HA . 17247 1
234 . 1 1 49 49 TRP HB2 H 1 3.112 0.006 . 2 . . . . 49 TRP HB2 . 17247 1
235 . 1 1 49 49 TRP HB3 H 1 3.026 0.005 . 2 . . . . 49 TRP HB3 . 17247 1
236 . 1 1 49 49 TRP HE3 H 1 7.420 0.002 . 1 . . . . 49 TRP HE3 . 17247 1
237 . 1 1 49 49 TRP N N 15 124.602 0.017 . 1 . . . . 49 TRP N . 17247 1
238 . 1 1 50 50 VAL H H 1 7.657 0.004 . 1 . . . . 50 VAL H . 17247 1
239 . 1 1 50 50 VAL HA H 1 3.823 0.005 . 1 . . . . 50 VAL HA . 17247 1
240 . 1 1 50 50 VAL HB H 1 1.813 0.002 . 1 . . . . 50 VAL HB . 17247 1
241 . 1 1 50 50 VAL HG11 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1
242 . 1 1 50 50 VAL HG12 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1
243 . 1 1 50 50 VAL HG13 H 1 0.722 0.008 . 1 . . . . 50 VAL MG1 . 17247 1
244 . 1 1 50 50 VAL HG21 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1
245 . 1 1 50 50 VAL HG22 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1
246 . 1 1 50 50 VAL HG23 H 1 0.722 0.008 . 1 . . . . 50 VAL MG2 . 17247 1
247 . 1 1 50 50 VAL N N 15 122.559 0.036 . 1 . . . . 50 VAL N . 17247 1
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