data_17252
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17252
_Entry.Title
;
Solution NMR Structure of BCMA
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-10-12
_Entry.Accession_date 2010-10-12
_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
_Entry.Details 'Solution NMR structure of the extracellular CRD domain of human BCMA (synthetic source)'
_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. . . 17252
2 L. Willen . . . 17252
3 M. Perroud . . . 17252
4 D. Krushinskie . . . 17252
5 K. Strauch . . . 17252
6 H. Cuervo . . . 17252
7 Y. Sun . . . 17252
8 E. Day . S. . 17252
9 P. Schneider . . . 17252
10 T. Zheng . S. . 17252
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' . 17252
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
APRIL . 17252
BAFF . 17252
BCMA . 17252
CRD . 17252
'NMR structure' . 17252
'TNF Receptor' . 17252
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17252
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 182 17252
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 2010-10-12 original author . 17252
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 17247 'xenopus Fn14' 17252
PDB 2kmz 'human Fn14 solution NMR structure' 17252
PDB 2kn0 'xenopus Fn14 solution NMR structure' 17252
PDB 2KN1 'BMRB Entry Tracking System' 17252
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID 17252
_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 . . . 17252 1
2 Laure Willen . . . 17252 1
3 Mai Perroud . . . 17252 1
4 Dennis Krushinskie . . . 17252 1
5 Kathy Strauch . . . 17252 1
6 Hernan Cuervo . . . 17252 1
7 Eric Day . S. . 17252 1
8 Pascal Schneider . . . 17252 1
9 Timothy Zheng . S. . 17252 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17252
_Assembly.ID 1
_Assembly.Name BCMA
_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 BCMA 1 $BCMA A . yes native no no . . . 17252 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 7 7 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 17252 1
2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 17252 1
3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 17252 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_BCMA
_Entity.Sf_category entity
_Entity.Sf_framecode BCMA
_Entity.Entry_ID 17252
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name BCMA
_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
;
LQMAGQCSQNEYFDSLLHAC
IPCQLRCSSNTPPLTCQRYC
NASVTNSVKX
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq 'numbering 1-49 corresponds to BCMA sequence 2-50'
_Entity.Polymer_author_seq_details 'an additional Cys (acetamidomethyl protected) was added to the C-terminus of the sythetic construct'
_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 50
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method man
_Entity.Parent_entity_ID 1
_Entity.Fragment BCMA(2-50)
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 5532.333
_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 1OQD . "Crystal Structure Of Stall-1 And Bcma" . . . . . 78.00 39 100.00 100.00 1.00e-18 . . . . 17252 1
2 no PDB 1XU2 . "The Crystal Structure Of April Bound To Bcma" . . . . . 92.00 47 100.00 100.00 4.45e-24 . . . . 17252 1
3 no PDB 2KN1 . "Solution Nmr Structure Of Bcma" . . . . . 98.00 51 100.00 100.00 2.12e-26 . . . . 17252 1
4 no PDB 4ZFO . "J22.9-xi: Chimeric Mouse/human Antibody Against Human Bcma (cd269)" . . . . . 98.00 54 100.00 100.00 1.37e-26 . . . . 17252 1
5 no DBJ BAB60895 . "BCMA [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
6 no DBJ BAI47121 . "tumor necrosis factor receptor superfamily, member 17 [synthetic construct]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
7 no EMBL CAA78679 . "codes for a 184 aminoacid peptide (BCM) [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
8 no EMBL CAA78680 . "interleukin 2/BCM fusion protein [Homo sapiens]" . . . . . 98.00 288 97.96 100.00 1.74e-25 . . . . 17252 1
9 no EMBL CAA82690 . "BCMA peptide [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
10 no EMBL CAA82691 . "BCMA peptide [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
11 no GB AAB67251 . "B-cell maturation protein [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
12 no GB AAH58291 . "Tumor necrosis factor receptor superfamily, member 17 [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.34e-26 . . . . 17252 1
13 no GB AAR84240 . "tumor necrosis factor receptor superfamily, member 17 [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
14 no GB AAV92616 . "tumor necrosis factor receptor superfamily member 17 [Homo sapiens]" . . . . . 84.00 135 100.00 100.00 8.96e-22 . . . . 17252 1
15 no GB AAX36273 . "tumor necrosis factor receptor superfamily member 17 [synthetic construct]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
16 no REF NP_001183 . "tumor necrosis factor receptor superfamily member 17 [Homo sapiens]" . . . . . 98.00 184 100.00 100.00 2.50e-26 . . . . 17252 1
17 no REF XP_002826185 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Pongo abelii]" . . . . . 98.00 195 97.96 97.96 4.42e-25 . . . . 17252 1
18 no REF XP_003269345 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Nomascus leucogenys]" . . . . . 98.00 183 100.00 100.00 2.96e-26 . . . . 17252 1
19 no REF XP_003832741 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Pan paniscus]" . . . . . 98.00 184 100.00 100.00 2.29e-26 . . . . 17252 1
20 no REF XP_004057277 . "PREDICTED: tumor necrosis factor receptor superfamily member 17 [Gorilla gorilla gorilla]" . . . . . 98.00 184 100.00 100.00 2.22e-26 . . . . 17252 1
21 no SP Q02223 . "RecName: Full=Tumor necrosis factor receptor superfamily member 17; AltName: Full=B-cell maturation protein; AltName: CD_antige" . . . . . 98.00 184 100.00 100.00 2.50e-26 . . . . 17252 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 . LEU . 17252 1
2 . GLN . 17252 1
3 . MET . 17252 1
4 . ALA . 17252 1
5 . GLY . 17252 1
6 . GLN . 17252 1
7 . CYS . 17252 1
8 . SER . 17252 1
9 . GLN . 17252 1
10 . ASN . 17252 1
11 . GLU . 17252 1
12 . TYR . 17252 1
13 . PHE . 17252 1
14 . ASP . 17252 1
15 . SER . 17252 1
16 . LEU . 17252 1
17 . LEU . 17252 1
18 . HIS . 17252 1
19 . ALA . 17252 1
20 . CYS . 17252 1
21 . ILE . 17252 1
22 . PRO . 17252 1
23 . CYS . 17252 1
24 . GLN . 17252 1
25 . LEU . 17252 1
26 . ARG . 17252 1
27 . CYS . 17252 1
28 . SER . 17252 1
29 . SER . 17252 1
30 . ASN . 17252 1
31 . THR . 17252 1
32 . PRO . 17252 1
33 . PRO . 17252 1
34 . LEU . 17252 1
35 . THR . 17252 1
36 . CYS . 17252 1
37 . GLN . 17252 1
38 . ARG . 17252 1
39 . TYR . 17252 1
40 . CYS . 17252 1
41 . ASN . 17252 1
42 . ALA . 17252 1
43 . SER . 17252 1
44 . VAL . 17252 1
45 . THR . 17252 1
46 . ASN . 17252 1
47 . SER . 17252 1
48 . VAL . 17252 1
49 . LYS . 17252 1
50 . CY1 . 17252 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
. LEU 1 1 17252 1
. GLN 2 2 17252 1
. MET 3 3 17252 1
. ALA 4 4 17252 1
. GLY 5 5 17252 1
. GLN 6 6 17252 1
. CYS 7 7 17252 1
. SER 8 8 17252 1
. GLN 9 9 17252 1
. ASN 10 10 17252 1
. GLU 11 11 17252 1
. TYR 12 12 17252 1
. PHE 13 13 17252 1
. ASP 14 14 17252 1
. SER 15 15 17252 1
. LEU 16 16 17252 1
. LEU 17 17 17252 1
. HIS 18 18 17252 1
. ALA 19 19 17252 1
. CYS 20 20 17252 1
. ILE 21 21 17252 1
. PRO 22 22 17252 1
. CYS 23 23 17252 1
. GLN 24 24 17252 1
. LEU 25 25 17252 1
. ARG 26 26 17252 1
. CYS 27 27 17252 1
. SER 28 28 17252 1
. SER 29 29 17252 1
. ASN 30 30 17252 1
. THR 31 31 17252 1
. PRO 32 32 17252 1
. PRO 33 33 17252 1
. LEU 34 34 17252 1
. THR 35 35 17252 1
. CYS 36 36 17252 1
. GLN 37 37 17252 1
. ARG 38 38 17252 1
. TYR 39 39 17252 1
. CYS 40 40 17252 1
. ASN 41 41 17252 1
. ALA 42 42 17252 1
. SER 43 43 17252 1
. VAL 44 44 17252 1
. THR 45 45 17252 1
. ASN 46 46 17252 1
. SER 47 47 17252 1
. VAL 48 48 17252 1
. LYS 49 49 17252 1
. CY1 50 50 17252 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 17252
_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 $BCMA . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'TNFRSF17 (BCM) (BCMA)' . . . . 17252 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 17252
_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 $BCMA . 'chemical synthesis' N/A . . . . . . . . . . . . . . . . . . N/A . . N/A . . . 'solid phase peptide synthesis' . . 17252 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_CY1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CY1
_Chem_comp.Entry_ID 17252
_Chem_comp.ID CY1
_Chem_comp.Provenance PDB
_Chem_comp.Name ACETAMIDOMETHYLCYSTEINE
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code CY1
_Chem_comp.PDB_code CY1
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-10-12
_Chem_comp.Modified_date 2011-12-14
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code C
_Chem_comp.Three_letter_code CY1
_Chem_comp.Number_atoms_all 24
_Chem_comp.Number_atoms_nh 12
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID CYS
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H12 N2 O3 S'
_Chem_comp.Formula_weight 192.236
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1D5M
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(=O)NCSCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17252 CY1
CC(=O)NCSC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17252 CY1
CC(=O)NCSC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17252 CY1
CC(=O)NCSC[CH](N)C(O)=O SMILES CACTVS 3.341 17252 CY1
InChI=1S/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 InChI InChI 1.03 17252 CY1
O=C(NCSCC(C(=O)O)N)C SMILES ACDLabs 10.04 17252 CY1
QFQYGJMNIDGZSG-YFKPBYRVSA-N InChIKey InChI 1.03 17252 CY1
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2R)-3-(acetamidomethylsulfanyl)-2-amino-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17252 CY1
S-[(acetylamino)methyl]-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 17252 CY1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 no no . . . . 21.951 . 26.116 . 28.902 . 1.539 -0.873 -2.034 1 . 17252 CY1
CA CA CA CA . C . . R 0 . . . 1 no no . . . . 22.766 . 25.062 . 28.334 . 0.120 -0.577 -2.272 2 . 17252 CY1
CB CB CB CB . C . . N 0 . . . 1 no no . . . . 23.081 . 24.047 . 29.421 . -0.424 0.266 -1.118 3 . 17252 CY1
SG SG SG SG . S . . N 0 . . . 1 no no . . . . 21.496 . 23.070 . 29.750 . -0.249 -0.650 0.437 4 . 17252 CY1
CD CD CD CD . C . . N 0 . . . 1 no no . . . . 21.734 . 22.392 . 31.375 . -0.954 0.554 1.594 5 . 17252 CY1
NE NE NE NE . N . . N 0 . . . 1 no no . . . . 21.558 . 20.943 . 31.511 . -0.914 0.008 2.953 6 . 17252 CY1
CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 21.944 . 20.022 . 30.630 . 0.161 0.225 3.735 7 . 17252 CY1
OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . 22.505 . 20.284 . 29.565 . 1.096 0.872 3.314 8 . 17252 CY1
CM CM CM CM . C . . N 0 . . . 1 no no . . . . 21.637 . 18.570 . 31.015 . 0.202 -0.336 5.133 9 . 17252 CY1
C C C C . C . . N 0 . . . 1 no no . . . . 22.011 . 24.333 . 27.235 . -0.025 0.184 -3.564 10 . 17252 CY1
O O O O . O . . N 0 . . . 1 no no . . . . 20.784 . 24.148 . 27.330 . 0.864 0.909 -3.941 11 . 17252 CY1
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 22.720 . 23.968 . 26.165 . -1.143 0.057 -4.295 12 . 17252 CY1
H H H H . H . . N 0 . . . 1 no no . . . . 21.739 . 26.797 . 28.172 . 1.600 -1.287 -1.117 13 . 17252 CY1
H2 H2 H2 HN1 . H . . N 0 . . . 1 no yes . . . . 22.382 . 26.543 . 29.721 . 2.016 0.015 -1.983 14 . 17252 CY1
HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.693 . 25.518 . 27.916 . -0.439 -1.510 -2.335 15 . 17252 CY1
HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 23.951 . 23.396 . 29.171 . -1.477 0.485 -1.294 16 . 17252 CY1
HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 23.507 . 24.510 . 30.341 . 0.135 1.199 -1.054 17 . 17252 CY1
HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . 22.738 . 22.685 . 31.760 . -1.988 0.763 1.317 18 . 17252 CY1
HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . 21.074 . 22.920 . 32.102 . -0.375 1.477 1.556 19 . 17252 CY1
HE HE HE HE1 . H . . N 0 . . . 1 no no . . . . 21.108 . 20.521 . 32.323 . -1.662 -0.509 3.290 20 . 17252 CY1
HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 21.960 . 17.798 . 30.277 . 1.143 -0.060 5.608 21 . 17252 CY1
HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 22.067 . 18.342 . 32.018 . -0.628 0.066 5.711 22 . 17252 CY1
HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 20.550 . 18.455 . 31.235 . 0.123 -1.423 5.090 23 . 17252 CY1
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 22.248 . 23.512 . 25.478 . -1.236 0.546 -5.125 24 . 17252 CY1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA no N 1 . 17252 CY1
2 . SING N H no N 2 . 17252 CY1
3 . SING N H2 no N 3 . 17252 CY1
4 . SING CA CB no N 4 . 17252 CY1
5 . SING CA C no N 5 . 17252 CY1
6 . SING CA HA no N 6 . 17252 CY1
7 . SING CB SG no N 7 . 17252 CY1
8 . SING CB HB2 no N 8 . 17252 CY1
9 . SING CB HB3 no N 9 . 17252 CY1
10 . SING SG CD no N 10 . 17252 CY1
11 . SING CD NE no N 11 . 17252 CY1
12 . SING CD HD2 no N 12 . 17252 CY1
13 . SING CD HD3 no N 13 . 17252 CY1
14 . SING NE CZ no N 14 . 17252 CY1
15 . SING NE HE no N 15 . 17252 CY1
16 . DOUB CZ OAC no N 16 . 17252 CY1
17 . SING CZ CM no N 17 . 17252 CY1
18 . SING CM HM1 no N 18 . 17252 CY1
19 . SING CM HM2 no N 19 . 17252 CY1
20 . SING CM HM3 no N 20 . 17252 CY1
21 . DOUB C O no N 21 . 17252 CY1
22 . SING C OXT no N 22 . 17252 CY1
23 . SING OXT HXT no N 23 . 17252 CY1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Sample.Sf_category sample
_Sample.Sf_framecode sample
_Sample.Entry_ID 17252
_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 BCMA 'natural abundance' . . 1 $BCMA . . 900 . . uM . . . . 17252 1
2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17252 1
3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 17252 1
4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17252 1
5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17252 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 17252
_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' 10 . mM 17252 1
pH 6.0 . pH 17252 1
pressure 1 . atm 17252 1
temperature 308 10 K 17252 1
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 17252
_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.' . . 17252 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 17252 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 17252
_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 . . 17252 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 17252 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 17252
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength '600 MHz'
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 17252
_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 MHz' . . . 17252 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 17252
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17252 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 17252
_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 1.0 . . . . . . . . . 17252 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 17252
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D NOESY' . . . 17252 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 2 2 GLN HA H 1 4.458 0.004 . 1 . . . . 2 GLN HA . 17252 1
2 . 1 1 2 2 GLN HB2 H 1 2.052 0.020 . 2 . . . . 2 GLN HB2 . 17252 1
3 . 1 1 2 2 GLN HB3 H 1 1.978 0.020 . 2 . . . . 2 GLN HB3 . 17252 1
4 . 1 1 2 2 GLN HG2 H 1 2.052 0.020 . 2 . . . . 2 GLN HG2 . 17252 1
5 . 1 1 2 2 GLN HG3 H 1 2.335 0.020 . 2 . . . . 2 GLN HG3 . 17252 1
6 . 1 1 3 3 MET H H 1 8.481 0.002 . 1 . . . . 3 MET H . 17252 1
7 . 1 1 3 3 MET HA H 1 4.381 0.001 . 1 . . . . 3 MET HA . 17252 1
8 . 1 1 4 4 ALA H H 1 8.239 0.020 . 1 . . . . 4 ALA H . 17252 1
9 . 1 1 4 4 ALA HA H 1 3.858 0.020 . 1 . . . . 4 ALA HA . 17252 1
10 . 1 1 5 5 GLY H H 1 8.620 0.010 . 1 . . . . 5 GLY H . 17252 1
11 . 1 1 5 5 GLY HA2 H 1 4.306 0.020 . 2 . . . . 5 GLY HA2 . 17252 1
12 . 1 1 5 5 GLY HA3 H 1 4.242 0.020 . 2 . . . . 5 GLY HA3 . 17252 1
13 . 1 1 6 6 GLN H H 1 7.962 0.020 . 1 . . . . 6 GLN H . 17252 1
14 . 1 1 6 6 GLN HA H 1 4.286 0.020 . 1 . . . . 6 GLN HA . 17252 1
15 . 1 1 6 6 GLN HB2 H 1 2.060 0.020 . 2 . . . . 6 GLN HB2 . 17252 1
16 . 1 1 6 6 GLN HB3 H 1 1.967 0.020 . 2 . . . . 6 GLN HB3 . 17252 1
17 . 1 1 6 6 GLN HG2 H 1 2.195 0.020 . 1 . . . . 6 GLN HG2 . 17252 1
18 . 1 1 6 6 GLN HG3 H 1 2.195 0.020 . 1 . . . . 6 GLN HG3 . 17252 1
19 . 1 1 7 7 CYS H H 1 8.199 0.003 . 1 . . . . 7 CYS H . 17252 1
20 . 1 1 7 7 CYS HA H 1 4.978 0.020 . 1 . . . . 7 CYS HA . 17252 1
21 . 1 1 7 7 CYS HB2 H 1 3.527 0.001 . 2 . . . . 7 CYS HB2 . 17252 1
22 . 1 1 7 7 CYS HB3 H 1 2.596 0.002 . 2 . . . . 7 CYS HB3 . 17252 1
23 . 1 1 8 8 SER H H 1 8.715 0.002 . 1 . . . . 8 SER H . 17252 1
24 . 1 1 8 8 SER HA H 1 4.488 0.001 . 1 . . . . 8 SER HA . 17252 1
25 . 1 1 8 8 SER HB2 H 1 3.845 0.002 . 2 . . . . 8 SER HB2 . 17252 1
26 . 1 1 8 8 SER HB3 H 1 3.780 0.003 . 2 . . . . 8 SER HB3 . 17252 1
27 . 1 1 9 9 GLN H H 1 8.540 0.001 . 1 . . . . 9 GLN H . 17252 1
28 . 1 1 9 9 GLN HA H 1 4.112 0.001 . 1 . . . . 9 GLN HA . 17252 1
29 . 1 1 10 10 ASN HA H 1 4.374 0.020 . 1 . . . . 10 ASN HA . 17252 1
30 . 1 1 11 11 GLU H H 1 7.569 0.001 . 1 . . . . 11 GLU H . 17252 1
31 . 1 1 11 11 GLU HA H 1 5.007 0.002 . 1 . . . . 11 GLU HA . 17252 1
32 . 1 1 11 11 GLU HB2 H 1 2.017 0.007 . 1 . . . . 11 GLU HB2 . 17252 1
33 . 1 1 11 11 GLU HB3 H 1 2.017 0.007 . 1 . . . . 11 GLU HB3 . 17252 1
34 . 1 1 11 11 GLU HG2 H 1 1.693 0.003 . 2 . . . . 11 GLU HG2 . 17252 1
35 . 1 1 11 11 GLU HG3 H 1 1.501 0.020 . 2 . . . . 11 GLU HG3 . 17252 1
36 . 1 1 12 12 TYR H H 1 8.980 0.003 . 1 . . . . 12 TYR H . 17252 1
37 . 1 1 12 12 TYR HA H 1 4.886 0.002 . 1 . . . . 12 TYR HA . 17252 1
38 . 1 1 12 12 TYR HB2 H 1 2.921 0.020 . 2 . . . . 12 TYR HB2 . 17252 1
39 . 1 1 12 12 TYR HB3 H 1 2.742 0.020 . 2 . . . . 12 TYR HB3 . 17252 1
40 . 1 1 13 13 PHE H H 1 8.881 0.001 . 1 . . . . 13 PHE H . 17252 1
41 . 1 1 13 13 PHE HA H 1 4.456 0.001 . 1 . . . . 13 PHE HA . 17252 1
42 . 1 1 13 13 PHE HB2 H 1 2.931 0.002 . 1 . . . . 13 PHE HB2 . 17252 1
43 . 1 1 13 13 PHE HB3 H 1 2.931 0.002 . 1 . . . . 13 PHE HB3 . 17252 1
44 . 1 1 14 14 ASP H H 1 8.171 0.003 . 1 . . . . 14 ASP H . 17252 1
45 . 1 1 14 14 ASP HA H 1 4.659 0.001 . 1 . . . . 14 ASP HA . 17252 1
46 . 1 1 14 14 ASP HB2 H 1 2.610 0.020 . 1 . . . . 14 ASP HB2 . 17252 1
47 . 1 1 14 14 ASP HB3 H 1 2.610 0.020 . 1 . . . . 14 ASP HB3 . 17252 1
48 . 1 1 15 15 SER H H 1 8.787 0.006 . 1 . . . . 15 SER H . 17252 1
49 . 1 1 15 15 SER HA H 1 3.818 0.020 . 1 . . . . 15 SER HA . 17252 1
50 . 1 1 15 15 SER HB2 H 1 3.995 0.020 . 2 . . . . 15 SER HB2 . 17252 1
51 . 1 1 15 15 SER HB3 H 1 3.938 0.020 . 2 . . . . 15 SER HB3 . 17252 1
52 . 1 1 16 16 LEU H H 1 8.069 0.001 . 1 . . . . 16 LEU H . 17252 1
53 . 1 1 16 16 LEU HA H 1 4.213 0.003 . 1 . . . . 16 LEU HA . 17252 1
54 . 1 1 17 17 LEU H H 1 7.921 0.020 . 1 . . . . 17 LEU H . 17252 1
55 . 1 1 17 17 LEU HA H 1 4.051 0.001 . 1 . . . . 17 LEU HA . 17252 1
56 . 1 1 17 17 LEU HG H 1 0.727 0.004 . 1 . . . . 17 LEU HG . 17252 1
57 . 1 1 18 18 HIS H H 1 7.901 0.020 . 1 . . . . 18 HIS H . 17252 1
58 . 1 1 18 18 HIS HB2 H 1 3.614 0.020 . 2 . . . . 18 HIS HB2 . 17252 1
59 . 1 1 18 18 HIS HB3 H 1 3.393 0.001 . 2 . . . . 18 HIS HB3 . 17252 1
60 . 1 1 19 19 ALA H H 1 6.774 0.020 . 1 . . . . 19 ALA H . 17252 1
61 . 1 1 19 19 ALA HA H 1 4.579 0.001 . 1 . . . . 19 ALA HA . 17252 1
62 . 1 1 19 19 ALA HB1 H 1 1.067 0.001 . 1 . . . . 19 ALA MB . 17252 1
63 . 1 1 19 19 ALA HB2 H 1 1.067 0.001 . 1 . . . . 19 ALA MB . 17252 1
64 . 1 1 19 19 ALA HB3 H 1 1.067 0.001 . 1 . . . . 19 ALA MB . 17252 1
65 . 1 1 20 20 CYS H H 1 8.617 0.001 . 1 . . . . 20 CYS H . 17252 1
66 . 1 1 20 20 CYS HB2 H 1 2.816 0.020 . 2 . . . . 20 CYS HB2 . 17252 1
67 . 1 1 20 20 CYS HB3 H 1 2.727 0.020 . 2 . . . . 20 CYS HB3 . 17252 1
68 . 1 1 21 21 ILE H H 1 9.082 0.002 . 1 . . . . 21 ILE H . 17252 1
69 . 1 1 21 21 ILE HA H 1 4.553 0.001 . 1 . . . . 21 ILE HA . 17252 1
70 . 1 1 22 22 PRO HD2 H 1 3.872 0.020 . 2 . . . . 22 PRO HD2 . 17252 1
71 . 1 1 22 22 PRO HD3 H 1 3.629 0.020 . 2 . . . . 22 PRO HD3 . 17252 1
72 . 1 1 23 23 CYS H H 1 8.313 0.015 . 1 . . . . 23 CYS H . 17252 1
73 . 1 1 23 23 CYS HA H 1 4.675 0.002 . 1 . . . . 23 CYS HA . 17252 1
74 . 1 1 23 23 CYS HB2 H 1 2.816 0.020 . 1 . . . . 23 CYS HB2 . 17252 1
75 . 1 1 23 23 CYS HB3 H 1 2.816 0.020 . 1 . . . . 23 CYS HB3 . 17252 1
76 . 1 1 24 24 GLN H H 1 9.018 0.001 . 1 . . . . 24 GLN H . 17252 1
77 . 1 1 24 24 GLN HA H 1 4.309 0.004 . 1 . . . . 24 GLN HA . 17252 1
78 . 1 1 24 24 GLN HB2 H 1 2.330 0.020 . 2 . . . . 24 GLN HB2 . 17252 1
79 . 1 1 24 24 GLN HB3 H 1 1.995 0.020 . 2 . . . . 24 GLN HB3 . 17252 1
80 . 1 1 24 24 GLN HG2 H 1 2.466 0.002 . 1 . . . . 24 GLN HG2 . 17252 1
81 . 1 1 24 24 GLN HG3 H 1 2.466 0.002 . 1 . . . . 24 GLN HG3 . 17252 1
82 . 1 1 25 25 LEU H H 1 7.478 0.001 . 1 . . . . 25 LEU H . 17252 1
83 . 1 1 25 25 LEU HA H 1 4.248 0.020 . 1 . . . . 25 LEU HA . 17252 1
84 . 1 1 26 26 ARG H H 1 8.298 0.001 . 1 . . . . 26 ARG H . 17252 1
85 . 1 1 27 27 CYS H H 1 7.530 0.004 . 1 . . . . 27 CYS H . 17252 1
86 . 1 1 27 27 CYS HA H 1 4.550 0.020 . 1 . . . . 27 CYS HA . 17252 1
87 . 1 1 28 28 SER H H 1 8.337 0.002 . 1 . . . . 28 SER H . 17252 1
88 . 1 1 28 28 SER HA H 1 4.466 0.023 . 1 . . . . 28 SER HA . 17252 1
89 . 1 1 28 28 SER HB2 H 1 4.003 0.020 . 2 . . . . 28 SER HB2 . 17252 1
90 . 1 1 29 29 SER H H 1 7.532 0.002 . 1 . . . . 29 SER H . 17252 1
91 . 1 1 29 29 SER HA H 1 4.409 0.020 . 1 . . . . 29 SER HA . 17252 1
92 . 1 1 29 29 SER HB2 H 1 3.938 0.020 . 2 . . . . 29 SER HB2 . 17252 1
93 . 1 1 29 29 SER HB3 H 1 3.768 0.020 . 2 . . . . 29 SER HB3 . 17252 1
94 . 1 1 30 30 ASN H H 1 8.709 0.020 . 1 . . . . 30 ASN H . 17252 1
95 . 1 1 30 30 ASN HA H 1 4.501 0.020 . 1 . . . . 30 ASN HA . 17252 1
96 . 1 1 30 30 ASN HB2 H 1 2.851 0.020 . 1 . . . . 30 ASN HB2 . 17252 1
97 . 1 1 30 30 ASN HB3 H 1 2.851 0.020 . 1 . . . . 30 ASN HB3 . 17252 1
98 . 1 1 31 31 THR H H 1 8.307 0.020 . 1 . . . . 31 THR H . 17252 1
99 . 1 1 31 31 THR HA H 1 4.495 0.004 . 1 . . . . 31 THR HA . 17252 1
100 . 1 1 31 31 THR HB H 1 4.120 0.001 . 1 . . . . 31 THR HB . 17252 1
101 . 1 1 31 31 THR HG21 H 1 1.060 0.020 . 1 . . . . 31 THR MG . 17252 1
102 . 1 1 31 31 THR HG22 H 1 1.060 0.020 . 1 . . . . 31 THR MG . 17252 1
103 . 1 1 31 31 THR HG23 H 1 1.060 0.020 . 1 . . . . 31 THR MG . 17252 1
104 . 1 1 32 32 PRO HA H 1 4.420 0.020 . 1 . . . . 32 PRO HA . 17252 1
105 . 1 1 32 32 PRO HD2 H 1 3.529 0.020 . 2 . . . . 32 PRO HD2 . 17252 1
106 . 1 1 32 32 PRO HD3 H 1 3.391 0.020 . 2 . . . . 32 PRO HD3 . 17252 1
107 . 1 1 33 33 PRO HA H 1 4.233 0.003 . 1 . . . . 33 PRO HA . 17252 1
108 . 1 1 33 33 PRO HD2 H 1 3.554 0.020 . 1 . . . . 33 PRO HD2 . 17252 1
109 . 1 1 33 33 PRO HD3 H 1 3.554 0.020 . 1 . . . . 33 PRO HD3 . 17252 1
110 . 1 1 34 34 LEU H H 1 8.803 0.001 . 1 . . . . 34 LEU H . 17252 1
111 . 1 1 34 34 LEU HA H 1 3.997 0.004 . 1 . . . . 34 LEU HA . 17252 1
112 . 1 1 36 36 CYS H H 1 7.960 0.001 . 1 . . . . 36 CYS H . 17252 1
113 . 1 1 36 36 CYS HA H 1 5.073 0.002 . 1 . . . . 36 CYS HA . 17252 1
114 . 1 1 36 36 CYS HB2 H 1 3.453 0.003 . 2 . . . . 36 CYS HB2 . 17252 1
115 . 1 1 36 36 CYS HB3 H 1 2.626 0.020 . 2 . . . . 36 CYS HB3 . 17252 1
116 . 1 1 37 37 GLN H H 1 7.699 0.002 . 1 . . . . 37 GLN H . 17252 1
117 . 1 1 37 37 GLN HA H 1 3.723 0.001 . 1 . . . . 37 GLN HA . 17252 1
118 . 1 1 37 37 GLN HB2 H 1 2.129 0.001 . 2 . . . . 37 GLN HB2 . 17252 1
119 . 1 1 37 37 GLN HB3 H 1 2.081 0.020 . 2 . . . . 37 GLN HB3 . 17252 1
120 . 1 1 37 37 GLN HG2 H 1 2.521 0.001 . 2 . . . . 37 GLN HG2 . 17252 1
121 . 1 1 37 37 GLN HG3 H 1 2.253 0.004 . 2 . . . . 37 GLN HG3 . 17252 1
122 . 1 1 38 38 ARG H H 1 8.595 0.001 . 1 . . . . 38 ARG H . 17252 1
123 . 1 1 38 38 ARG HA H 1 4.023 0.020 . 1 . . . . 38 ARG HA . 17252 1
124 . 1 1 39 39 TYR H H 1 8.607 0.020 . 1 . . . . 39 TYR H . 17252 1
125 . 1 1 39 39 TYR HA H 1 4.030 0.020 . 1 . . . . 39 TYR HA . 17252 1
126 . 1 1 39 39 TYR HB2 H 1 3.202 0.020 . 2 . . . . 39 TYR HB2 . 17252 1
127 . 1 1 39 39 TYR HB3 H 1 2.913 0.020 . 2 . . . . 39 TYR HB3 . 17252 1
128 . 1 1 40 40 CYS H H 1 8.728 0.001 . 1 . . . . 40 CYS H . 17252 1
129 . 1 1 40 40 CYS HA H 1 4.436 0.020 . 1 . . . . 40 CYS HA . 17252 1
130 . 1 1 40 40 CYS HB2 H 1 3.247 0.020 . 2 . . . . 40 CYS HB2 . 17252 1
131 . 1 1 40 40 CYS HB3 H 1 2.733 0.001 . 2 . . . . 40 CYS HB3 . 17252 1
132 . 1 1 41 41 ASN H H 1 8.329 0.020 . 1 . . . . 41 ASN H . 17252 1
133 . 1 1 41 41 ASN HA H 1 4.574 0.004 . 1 . . . . 41 ASN HA . 17252 1
134 . 1 1 41 41 ASN HB2 H 1 2.816 0.020 . 1 . . . . 41 ASN HB2 . 17252 1
135 . 1 1 41 41 ASN HB3 H 1 2.816 0.020 . 1 . . . . 41 ASN HB3 . 17252 1
136 . 1 1 42 42 ALA H H 1 7.741 0.001 . 1 . . . . 42 ALA H . 17252 1
137 . 1 1 42 42 ALA HA H 1 4.239 0.002 . 1 . . . . 42 ALA HA . 17252 1
138 . 1 1 42 42 ALA HB1 H 1 1.349 0.020 . 1 . . . . 42 ALA MB . 17252 1
139 . 1 1 42 42 ALA HB2 H 1 1.349 0.020 . 1 . . . . 42 ALA MB . 17252 1
140 . 1 1 42 42 ALA HB3 H 1 1.349 0.020 . 1 . . . . 42 ALA MB . 17252 1
141 . 1 1 43 43 SER H H 1 7.881 0.001 . 1 . . . . 43 SER H . 17252 1
142 . 1 1 43 43 SER HA H 1 4.286 0.001 . 1 . . . . 43 SER HA . 17252 1
143 . 1 1 43 43 SER HB2 H 1 3.753 0.002 . 1 . . . . 43 SER HB2 . 17252 1
144 . 1 1 43 43 SER HB3 H 1 3.753 0.002 . 1 . . . . 43 SER HB3 . 17252 1
145 . 1 1 44 44 VAL H H 1 7.883 0.002 . 1 . . . . 44 VAL H . 17252 1
146 . 1 1 44 44 VAL HA H 1 4.123 0.020 . 1 . . . . 44 VAL HA . 17252 1
147 . 1 1 44 44 VAL HB H 1 2.125 0.020 . 1 . . . . 44 VAL HB . 17252 1
148 . 1 1 44 44 VAL HG11 H 1 0.929 0.020 . 1 . . . . 44 VAL MG1 . 17252 1
149 . 1 1 44 44 VAL HG12 H 1 0.929 0.020 . 1 . . . . 44 VAL MG1 . 17252 1
150 . 1 1 44 44 VAL HG13 H 1 0.929 0.020 . 1 . . . . 44 VAL MG1 . 17252 1
151 . 1 1 44 44 VAL HG21 H 1 0.929 0.020 . 1 . . . . 44 VAL MG2 . 17252 1
152 . 1 1 44 44 VAL HG22 H 1 0.929 0.020 . 1 . . . . 44 VAL MG2 . 17252 1
153 . 1 1 44 44 VAL HG23 H 1 0.929 0.020 . 1 . . . . 44 VAL MG2 . 17252 1
154 . 1 1 45 45 THR H H 1 8.143 0.003 . 1 . . . . 45 THR H . 17252 1
155 . 1 1 45 45 THR HA H 1 4.259 0.020 . 1 . . . . 45 THR HA . 17252 1
156 . 1 1 45 45 THR HB H 1 4.175 0.020 . 1 . . . . 45 THR HB . 17252 1
157 . 1 1 45 45 THR HG21 H 1 1.161 0.020 . 1 . . . . 45 THR MG . 17252 1
158 . 1 1 45 45 THR HG22 H 1 1.161 0.020 . 1 . . . . 45 THR MG . 17252 1
159 . 1 1 45 45 THR HG23 H 1 1.161 0.020 . 1 . . . . 45 THR MG . 17252 1
160 . 1 1 46 46 ASN H H 1 8.393 0.001 . 1 . . . . 46 ASN H . 17252 1
161 . 1 1 46 46 ASN HA H 1 4.700 0.020 . 1 . . . . 46 ASN HA . 17252 1
162 . 1 1 46 46 ASN HB2 H 1 2.817 0.020 . 2 . . . . 46 ASN HB2 . 17252 1
163 . 1 1 46 46 ASN HB3 H 1 2.753 0.020 . 2 . . . . 46 ASN HB3 . 17252 1
164 . 1 1 47 47 SER H H 1 8.241 0.003 . 1 . . . . 47 SER H . 17252 1
165 . 1 1 47 47 SER HA H 1 4.388 0.007 . 1 . . . . 47 SER HA . 17252 1
166 . 1 1 47 47 SER HB2 H 1 3.858 0.020 . 1 . . . . 47 SER HB2 . 17252 1
167 . 1 1 47 47 SER HB3 H 1 3.858 0.020 . 1 . . . . 47 SER HB3 . 17252 1
168 . 1 1 48 48 VAL H H 1 8.150 0.003 . 1 . . . . 48 VAL H . 17252 1
169 . 1 1 48 48 VAL HA H 1 4.048 0.020 . 1 . . . . 48 VAL HA . 17252 1
170 . 1 1 48 48 VAL HB H 1 2.070 0.020 . 1 . . . . 48 VAL HB . 17252 1
171 . 1 1 48 48 VAL HG11 H 1 0.915 0.020 . 1 . . . . 48 VAL MG1 . 17252 1
172 . 1 1 48 48 VAL HG12 H 1 0.915 0.020 . 1 . . . . 48 VAL MG1 . 17252 1
173 . 1 1 48 48 VAL HG13 H 1 0.915 0.020 . 1 . . . . 48 VAL MG1 . 17252 1
174 . 1 1 48 48 VAL HG21 H 1 0.915 0.020 . 1 . . . . 48 VAL MG2 . 17252 1
175 . 1 1 48 48 VAL HG22 H 1 0.915 0.020 . 1 . . . . 48 VAL MG2 . 17252 1
176 . 1 1 48 48 VAL HG23 H 1 0.915 0.020 . 1 . . . . 48 VAL MG2 . 17252 1
177 . 1 1 49 49 LYS H H 1 8.402 0.022 . 1 . . . . 49 LYS H . 17252 1
178 . 1 1 49 49 LYS HA H 1 4.290 0.020 . 1 . . . . 49 LYS HA . 17252 1
179 . 1 1 50 50 CY1 H H 1 8.423 0.004 . . . . . . 50 CY1 H . 17252 1
180 . 1 1 50 50 CY1 HA H 1 4.498 0.020 . . . . . . 50 CY1 HA . 17252 1
181 . 1 1 50 50 CY1 HB2 H 1 3.054 0.020 . . . . . . 50 CY1 HB2 . 17252 1
182 . 1 1 50 50 CY1 HB3 H 1 2.880 0.020 . . . . . . 50 CY1 HB3 . 17252 1
stop_
save_