data_15374
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15374
_Entry.Title
;
Zinc substitued Rubredoxin from Desulfovibrio Vulgaris
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2007-07-12
_Entry.Accession_date 2007-07-12
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.8.100
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Brian Goodfellow . J. . 15374
2 Iven Duarte . C. . 15374
3 Jose Moura . J.G. . 15374
4 Brian Volkman . F. . 15374
5 Sofia Nunes . G. . 15374
6 Isabel Moura . . . 15374
7 John Markley . L. . 15374
8 Anjos Macedo . L. . 15374
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 15374
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 44 15374
'1H chemical shifts' 313 15374
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2010-03-22 2007-07-12 update BMRB 'complete entry citation' 15374
1 . . 2009-06-29 2007-07-12 original author 'original release' 15374
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 15375 'complex with nickel' 15374
PDB 2KKD . 15374
PDB 2QKZ . 15374
PDB 2QL0 'BMRB Entry Tracking System' 15374
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 15374
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 19997764
_Citation.Full_citation .
_Citation.Title 'An NMR structural study of nickel-substituted rubredoxin.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Inorg. Chem.'
_Citation.Journal_name_full 'Journal of biological inorganic chemistry'
_Citation.Journal_volume 15
_Citation.Journal_issue 3
_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 409
_Citation.Page_last 420
_Citation.Year 2010
_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 Brian Goodfellow . J. . 15374 1
2 Iven Duarte . C.N. . 15374 1
3 Anjos Macedo . L. . 15374 1
4 Brian Volkman . F. . 15374 1
5 Sofia Nunes . G. . 15374 1
6 I. Moura . . . 15374 1
7 John Markley . L. . 15374 1
8 Jose Moura . J.G. . 15374 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15374
_Assembly.ID 1
_Assembly.Name 'rubrdoxin monomer'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds no
_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 rubredoxin 1 $rubredoxin A . yes native no no . . . 15374 1
2 'Zinc ion' 2 $ZN B . no native no no . . . 15374 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 coordination single . 1 . 1 CYS 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 15374 1
2 coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 15374 1
3 coordination single . 1 . 1 CYS 39 39 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 15374 1
4 coordination single . 1 . 1 CYS 42 42 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 15374 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_rubredoxin
_Entity.Sf_category entity
_Entity.Sf_framecode rubredoxin
_Entity.Entry_ID 15374
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name rubredoxin
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
MKKYVCTVCGYEYDPAEGDP
DNGVKPGTSFDDLPADWVCP
VCGAPKSEFEAA
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 52
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all other bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-26
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 BMRB 15375 . rubredoxin . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
2 no BMRB 16849 . rubredoxin . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
3 no PDB 1RB9 . "Rubredoxin From Desulfovibrio Vulgaris Refined Anisotropically At 0.92 Angstroms Resolution" . . . . . 98.08 52 100.00 100.00 1.82e-27 . . . . 15374 1
4 no PDB 2KKD . "Nmr Structure Of Ni Substitued Desulfovibrio Vulgaris Rubredoxin" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
5 no PDB 2QL0 . "Zinc-Substituted Rubredoxin From Desulfovibrio Vulgaris" . . . . . 98.08 52 100.00 100.00 7.98e-28 . . . . 15374 1
6 no PDB 7RXN . "Structure Of Rubredoxin From Desulfovibrio Vulgaris At 1.5 A Resolution" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
7 no PDB 8RXN . "Refinement Of Rubredoxin From Desulfovibrio Vulgaris At 1.0 Angstroms With And Without Restraints" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
8 no GB AAA21088 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
9 no GB AAA23381 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
10 no GB AAA64798 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
11 no GB AAS97654 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
12 no GB ABM27227 . "Rubredoxin-type Fe(Cys)4 protein [Desulfovibrio vulgaris DP4]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
13 no REF WP_010940442 . "rubredoxin [Desulfovibrio vulgaris]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
14 no REF YP_012394 . "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 1
15 no SP P00269 . "RecName: Full=Rubredoxin; Short=Rd" . . . . . 100.00 52 100.00 100.00 1.91e-28 . . . . 15374 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 . MET . 15374 1
2 . LYS . 15374 1
3 . LYS . 15374 1
4 . TYR . 15374 1
5 . VAL . 15374 1
6 . CYS . 15374 1
7 . THR . 15374 1
8 . VAL . 15374 1
9 . CYS . 15374 1
10 . GLY . 15374 1
11 . TYR . 15374 1
12 . GLU . 15374 1
13 . TYR . 15374 1
14 . ASP . 15374 1
15 . PRO . 15374 1
16 . ALA . 15374 1
17 . GLU . 15374 1
18 . GLY . 15374 1
19 . ASP . 15374 1
20 . PRO . 15374 1
21 . ASP . 15374 1
22 . ASN . 15374 1
23 . GLY . 15374 1
24 . VAL . 15374 1
25 . LYS . 15374 1
26 . PRO . 15374 1
27 . GLY . 15374 1
28 . THR . 15374 1
29 . SER . 15374 1
30 . PHE . 15374 1
31 . ASP . 15374 1
32 . ASP . 15374 1
33 . LEU . 15374 1
34 . PRO . 15374 1
35 . ALA . 15374 1
36 . ASP . 15374 1
37 . TRP . 15374 1
38 . VAL . 15374 1
39 . CYS . 15374 1
40 . PRO . 15374 1
41 . VAL . 15374 1
42 . CYS . 15374 1
43 . GLY . 15374 1
44 . ALA . 15374 1
45 . PRO . 15374 1
46 . LYS . 15374 1
47 . SER . 15374 1
48 . GLU . 15374 1
49 . PHE . 15374 1
50 . GLU . 15374 1
51 . ALA . 15374 1
52 . ALA . 15374 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
. MET 1 1 15374 1
. LYS 2 2 15374 1
. LYS 3 3 15374 1
. TYR 4 4 15374 1
. VAL 5 5 15374 1
. CYS 6 6 15374 1
. THR 7 7 15374 1
. VAL 8 8 15374 1
. CYS 9 9 15374 1
. GLY 10 10 15374 1
. TYR 11 11 15374 1
. GLU 12 12 15374 1
. TYR 13 13 15374 1
. ASP 14 14 15374 1
. PRO 15 15 15374 1
. ALA 16 16 15374 1
. GLU 17 17 15374 1
. GLY 18 18 15374 1
. ASP 19 19 15374 1
. PRO 20 20 15374 1
. ASP 21 21 15374 1
. ASN 22 22 15374 1
. GLY 23 23 15374 1
. VAL 24 24 15374 1
. LYS 25 25 15374 1
. PRO 26 26 15374 1
. GLY 27 27 15374 1
. THR 28 28 15374 1
. SER 29 29 15374 1
. PHE 30 30 15374 1
. ASP 31 31 15374 1
. ASP 32 32 15374 1
. LEU 33 33 15374 1
. PRO 34 34 15374 1
. ALA 35 35 15374 1
. ASP 36 36 15374 1
. TRP 37 37 15374 1
. VAL 38 38 15374 1
. CYS 39 39 15374 1
. PRO 40 40 15374 1
. VAL 41 41 15374 1
. CYS 42 42 15374 1
. GLY 43 43 15374 1
. ALA 44 44 15374 1
. PRO 45 45 15374 1
. LYS 46 46 15374 1
. SER 47 47 15374 1
. GLU 48 48 15374 1
. PHE 49 49 15374 1
. GLU 50 50 15374 1
. ALA 51 51 15374 1
. ALA 52 52 15374 1
stop_
save_
save_ZN
_Entity.Sf_category entity
_Entity.Sf_framecode ZN
_Entity.Entry_ID 15374
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name ZN
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID ZN
_Entity.Nonpolymer_comp_label $chem_comp_ZN
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . ZN . 15374 2
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 15374
_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 $rubredoxin . 881 organism . 'desulfovibrio vulgaris' 'desulfovibrio vulgaris' . . Bacteria . desulfovibrio vulgaris . . . . . . . . . . . . . . . . . . . . . 15374 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 15374
_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 $rubredoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PT7-7 . . . . . . 15374 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ZN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ZN
_Chem_comp.Entry_ID 15374
_Chem_comp.ID ZN
_Chem_comp.Provenance .
_Chem_comp.Name 'ZINC ION'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code ZN
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code .
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_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 .
_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 2
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic .
_Chem_comp.Formula Zn
_Chem_comp.Formula_weight 65.409
_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 .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Jun 22 03:38:33 2007
;
_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
InChI=1/Zn/q+2 INCHI InChi 1 15374 ZN
[Zn++] SMILES_CANONICAL CACTVS 2.87 15374 ZN
[Zn+2] SMILES OpenEye/OEToolkits 1.4.2 15374 ZN
[Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15374 ZN
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
'zinc(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15374 ZN
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
ZN . ZN . . ZN . N . 2 . . . . no no . . . . . . . . . . . . . . . 15374 ZN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 15374
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'U-15N labelled Rd(Zn)'
_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 rubredoxin [U-15N] . . 1 $rubredoxin . . 2 . . mM . . . . 15374 1
2 'ZINC ION' . . . 2 $ZN . . 2 . . mM . . . . 15374 1
3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15374 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 15374
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'unlabelled Rd(Zn)'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 rubredoxin 'natural abundance' . . 1 $rubredoxin . . 2 . . mM . . . . 15374 2
2 'ZINC ION' . . . 2 $ZN . . 2 . . mM . . . . 15374 2
3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15374 2
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 15374
_Sample_condition_list.ID 1
_Sample_condition_list.Details 'NMR sample'
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' 50 0 mM 15374 1
pH 7.2 0.1 pH 15374 1
temperature 296 0.1 K 15374 1
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 15374
_Software.ID 1
_Software.Name CYANA
_Software.Version 2.0
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 15374 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 15374 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 15374
_Software.ID 2
_Software.Name SPARKY
_Software.Version 3.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 15374 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 15374 2
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 15374
_Software.ID 3
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15374 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 15374 3
stop_
save_
save_xwinnmr
_Software.Sf_category software
_Software.Sf_framecode xwinnmr
_Software.Entry_ID 15374
_Software.ID 4
_Software.Name xwinnmr
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 15374 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 15374 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 15374
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
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 15374
_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 DRX . 500 . . . 15374 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 15374
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15374 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15374 1
3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15374 1
4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15374 1
5 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15374 1
stop_
save_
save_2D_1H-1H_NOESY
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode 2D_1H-1H_NOESY
_NMR_spec_expt.Entry_ID 15374
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name 2D_1H-1H_NOESY
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $spectrometer_1
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details '150ms mix'
save_
save_2D_1H-1H_TOCSY
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode 2D_1H-1H_TOCSY
_NMR_spec_expt.Entry_ID 15374
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name 2D_1H-1H_TOCSY
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $spectrometer_1
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details '70ms mix'
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 15374
_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 . . . . . . . . . 15374 1
N 15 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 15374 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 15374
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 15374 1
2 '2D 1H-1H TOCSY' . . . 15374 1
3 '2D 1H-15N HSQC' . . . 15374 1
4 '3D 1H-15N NOESY' . . . 15374 1
5 '3D 1H-15N TOCSY' . . . 15374 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 . . 15374 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 MET HB2 H 1 2.367 0.02 . 2 . . . . 1 MET HB2 . 15374 1
2 . 1 1 1 1 MET HB3 H 1 2.367 0.02 . 2 . . . . 1 MET HB3 . 15374 1
3 . 1 1 1 1 MET HG2 H 1 2.093 0.02 . 2 . . . . 1 MET HG2 . 15374 1
4 . 1 1 1 1 MET HG3 H 1 2.093 0.02 . 2 . . . . 1 MET HG3 . 15374 1
5 . 1 1 2 2 LYS HA H 1 4.325 0.02 . 1 . . . . 2 LYS HA . 15374 1
6 . 1 1 2 2 LYS HB2 H 1 1.813 0.02 . 2 . . . . 2 LYS HB2 . 15374 1
7 . 1 1 2 2 LYS HB3 H 1 1.813 0.02 . 2 . . . . 2 LYS HB3 . 15374 1
8 . 1 1 2 2 LYS HD2 H 1 1.514 0.02 . 2 . . . . 2 LYS HD2 . 15374 1
9 . 1 1 2 2 LYS HD3 H 1 1.514 0.02 . 2 . . . . 2 LYS HD3 . 15374 1
10 . 1 1 2 2 LYS HG2 H 1 1.409 0.02 . 2 . . . . 2 LYS HG2 . 15374 1
11 . 1 1 2 2 LYS HG3 H 1 1.409 0.02 . 2 . . . . 2 LYS HG3 . 15374 1
12 . 1 1 3 3 LYS H H 1 8.325 0.02 . 1 . . . . 3 LYS HN . 15374 1
13 . 1 1 3 3 LYS HA H 1 4.881 0.02 . 1 . . . . 3 LYS HA . 15374 1
14 . 1 1 3 3 LYS HB2 H 1 1.641 0.02 . 2 . . . . 3 LYS HB2 . 15374 1
15 . 1 1 3 3 LYS HB3 H 1 1.641 0.02 . 2 . . . . 3 LYS HB3 . 15374 1
16 . 1 1 3 3 LYS HD2 H 1 1.377 0.02 . 2 . . . . 3 LYS HD2 . 15374 1
17 . 1 1 3 3 LYS HD3 H 1 1.377 0.02 . 2 . . . . 3 LYS HD3 . 15374 1
18 . 1 1 3 3 LYS HE2 H 1 2.799 0.02 . 2 . . . . 3 LYS HE2 . 15374 1
19 . 1 1 3 3 LYS HE3 H 1 2.799 0.02 . 2 . . . . 3 LYS HE3 . 15374 1
20 . 1 1 3 3 LYS HG2 H 1 1.579 0.02 . 2 . . . . 3 LYS HG2 . 15374 1
21 . 1 1 3 3 LYS HG3 H 1 1.579 0.02 . 2 . . . . 3 LYS HG3 . 15374 1
22 . 1 1 3 3 LYS N N 15 121.705 0.1 . 1 . . . . 3 LYS N . 15374 1
23 . 1 1 4 4 TYR H H 1 8.556 0.02 . 1 . . . . 4 TYR HN . 15374 1
24 . 1 1 4 4 TYR HA H 1 4.931 0.02 . 1 . . . . 4 TYR HA . 15374 1
25 . 1 1 4 4 TYR HB2 H 1 2.509 0.02 . 2 . . . . 4 TYR HB2 . 15374 1
26 . 1 1 4 4 TYR HB3 H 1 2.417 0.02 . 2 . . . . 4 TYR HB3 . 15374 1
27 . 1 1 4 4 TYR HD1 H 1 6.422 0.02 . 1 . . . . 4 TYR HD1 . 15374 1
28 . 1 1 4 4 TYR HD2 H 1 6.422 0.02 . 1 . . . . 4 TYR HD2 . 15374 1
29 . 1 1 4 4 TYR HE1 H 1 6.507 0.02 . 1 . . . . 4 TYR HE1 . 15374 1
30 . 1 1 4 4 TYR HE2 H 1 6.507 0.02 . 1 . . . . 4 TYR HE2 . 15374 1
31 . 1 1 4 4 TYR N N 15 120.748 0.1 . 1 . . . . 4 TYR N . 15374 1
32 . 1 1 5 5 VAL H H 1 9.498 0.02 . 1 . . . . 5 VAL HN . 15374 1
33 . 1 1 5 5 VAL HA H 1 5.132 0.02 . 1 . . . . 5 VAL HA . 15374 1
34 . 1 1 5 5 VAL HB H 1 1.816 0.02 . 1 . . . . 5 VAL HB . 15374 1
35 . 1 1 5 5 VAL HG11 H 1 0.790 0.02 . 2 . . . . 5 VAL QG1 . 15374 1
36 . 1 1 5 5 VAL HG12 H 1 0.790 0.02 . 2 . . . . 5 VAL QG1 . 15374 1
37 . 1 1 5 5 VAL HG13 H 1 0.790 0.02 . 2 . . . . 5 VAL QG1 . 15374 1
38 . 1 1 5 5 VAL HG21 H 1 0.790 0.02 . 2 . . . . 5 VAL QG2 . 15374 1
39 . 1 1 5 5 VAL HG22 H 1 0.790 0.02 . 2 . . . . 5 VAL QG2 . 15374 1
40 . 1 1 5 5 VAL HG23 H 1 0.790 0.02 . 2 . . . . 5 VAL QG2 . 15374 1
41 . 1 1 5 5 VAL N N 15 120.677 0.1 . 1 . . . . 5 VAL N . 15374 1
42 . 1 1 6 6 CYS H H 1 9.438 0.02 . 1 . . . . 6 CYS HN . 15374 1
43 . 1 1 6 6 CYS HA H 1 2.742 0.02 . 1 . . . . 6 CYS HA . 15374 1
44 . 1 1 6 6 CYS HB2 H 1 2.628 0.02 . 2 . . . . 6 CYS HB2 . 15374 1
45 . 1 1 6 6 CYS HB3 H 1 3.061 0.02 . 2 . . . . 6 CYS HB3 . 15374 1
46 . 1 1 6 6 CYS N N 15 131.360 0.1 . 1 . . . . 6 CYS N . 15374 1
47 . 1 1 7 7 THR H H 1 8.289 0.02 . 1 . . . . 7 THR HN . 15374 1
48 . 1 1 7 7 THR HA H 1 4.365 0.02 . 1 . . . . 7 THR HA . 15374 1
49 . 1 1 7 7 THR HB H 1 4.057 0.02 . 1 . . . . 7 THR HB . 15374 1
50 . 1 1 7 7 THR HG21 H 1 1.332 0.02 . 1 . . . . 7 THR QG2 . 15374 1
51 . 1 1 7 7 THR HG22 H 1 1.332 0.02 . 1 . . . . 7 THR QG2 . 15374 1
52 . 1 1 7 7 THR HG23 H 1 1.332 0.02 . 1 . . . . 7 THR QG2 . 15374 1
53 . 1 1 7 7 THR N N 15 122.494 0.1 . 1 . . . . 7 THR N . 15374 1
54 . 1 1 8 8 VAL H H 1 9.102 0.02 . 1 . . . . 8 VAL HN . 15374 1
55 . 1 1 8 8 VAL HA H 1 3.934 0.02 . 1 . . . . 8 VAL HA . 15374 1
56 . 1 1 8 8 VAL HB H 1 2.529 0.02 . 1 . . . . 8 VAL HB . 15374 1
57 . 1 1 8 8 VAL HG11 H 1 0.856 0.02 . 2 . . . . 8 VAL QG1 . 15374 1
58 . 1 1 8 8 VAL HG12 H 1 0.856 0.02 . 2 . . . . 8 VAL QG1 . 15374 1
59 . 1 1 8 8 VAL HG13 H 1 0.856 0.02 . 2 . . . . 8 VAL QG1 . 15374 1
60 . 1 1 8 8 VAL HG21 H 1 0.856 0.02 . 2 . . . . 8 VAL QG2 . 15374 1
61 . 1 1 8 8 VAL HG22 H 1 0.856 0.02 . 2 . . . . 8 VAL QG2 . 15374 1
62 . 1 1 8 8 VAL HG23 H 1 0.856 0.02 . 2 . . . . 8 VAL QG2 . 15374 1
63 . 1 1 8 8 VAL N N 15 126.451 0.1 . 1 . . . . 8 VAL N . 15374 1
64 . 1 1 9 9 CYS H H 1 9.195 0.02 . 1 . . . . 9 CYS HN . 15374 1
65 . 1 1 9 9 CYS HA H 1 4.980 0.02 . 1 . . . . 9 CYS HA . 15374 1
66 . 1 1 9 9 CYS HB2 H 1 3.270 0.02 . 2 . . . . 9 CYS HB2 . 15374 1
67 . 1 1 9 9 CYS HB3 H 1 2.511 0.02 . 2 . . . . 9 CYS HB3 . 15374 1
68 . 1 1 9 9 CYS N N 15 121.274 0.1 . 1 . . . . 9 CYS N . 15374 1
69 . 1 1 10 10 GLY H H 1 7.821 0.02 . 1 . . . . 10 GLY HN . 15374 1
70 . 1 1 10 10 GLY HA2 H 1 3.663 0.02 . 2 . . . . 10 GLY HA1 . 15374 1
71 . 1 1 10 10 GLY HA3 H 1 4.251 0.02 . 2 . . . . 10 GLY HA2 . 15374 1
72 . 1 1 10 10 GLY N N 15 113.067 0.1 . 1 . . . . 10 GLY N . 15374 1
73 . 1 1 11 11 TYR H H 1 9.393 0.02 . 1 . . . . 11 TYR HN . 15374 1
74 . 1 1 11 11 TYR HA H 1 4.213 0.02 . 1 . . . . 11 TYR HA . 15374 1
75 . 1 1 11 11 TYR HB2 H 1 3.098 0.02 . 2 . . . . 11 TYR HB2 . 15374 1
76 . 1 1 11 11 TYR HB3 H 1 3.098 0.02 . 2 . . . . 11 TYR HB3 . 15374 1
77 . 1 1 11 11 TYR HD1 H 1 7.382 0.02 . 1 . . . . 11 TYR HD1 . 15374 1
78 . 1 1 11 11 TYR HD2 H 1 7.382 0.02 . 1 . . . . 11 TYR HD2 . 15374 1
79 . 1 1 11 11 TYR HE1 H 1 7.092 0.02 . 1 . . . . 11 TYR HE1 . 15374 1
80 . 1 1 11 11 TYR HE2 H 1 7.092 0.02 . 1 . . . . 11 TYR HE2 . 15374 1
81 . 1 1 11 11 TYR N N 15 128.218 0.1 . 1 . . . . 11 TYR N . 15374 1
82 . 1 1 12 12 GLU H H 1 7.456 0.02 . 1 . . . . 12 GLU HN . 15374 1
83 . 1 1 12 12 GLU HA H 1 4.887 0.02 . 1 . . . . 12 GLU HA . 15374 1
84 . 1 1 12 12 GLU HB2 H 1 2.140 0.02 . 2 . . . . 12 GLU HB2 . 15374 1
85 . 1 1 12 12 GLU HB3 H 1 2.140 0.02 . 2 . . . . 12 GLU HB3 . 15374 1
86 . 1 1 12 12 GLU HG2 H 1 1.706 0.02 . 2 . . . . 12 GLU HG2 . 15374 1
87 . 1 1 12 12 GLU HG3 H 1 1.706 0.02 . 2 . . . . 12 GLU HG3 . 15374 1
88 . 1 1 12 12 GLU N N 15 127.210 0.1 . 1 . . . . 12 GLU N . 15374 1
89 . 1 1 13 13 TYR H H 1 9.540 0.02 . 1 . . . . 13 TYR HN . 15374 1
90 . 1 1 13 13 TYR HA H 1 4.445 0.02 . 1 . . . . 13 TYR HA . 15374 1
91 . 1 1 13 13 TYR HB2 H 1 3.230 0.02 . 2 . . . . 13 TYR HB2 . 15374 1
92 . 1 1 13 13 TYR HB3 H 1 3.090 0.02 . 2 . . . . 13 TYR HB3 . 15374 1
93 . 1 1 13 13 TYR HD1 H 1 7.210 0.02 . 1 . . . . 13 TYR HD1 . 15374 1
94 . 1 1 13 13 TYR HD2 H 1 7.210 0.02 . 1 . . . . 13 TYR HD2 . 15374 1
95 . 1 1 13 13 TYR HE1 H 1 6.355 0.02 . 1 . . . . 13 TYR HE1 . 15374 1
96 . 1 1 13 13 TYR HE2 H 1 6.355 0.02 . 1 . . . . 13 TYR HE2 . 15374 1
97 . 1 1 13 13 TYR HH H 1 8.737 0.02 . 1 . . . . 13 TYR HH . 15374 1
98 . 1 1 13 13 TYR N N 15 125.578 0.1 . 1 . . . . 13 TYR N . 15374 1
99 . 1 1 14 14 ASP H H 1 8.390 0.02 . 1 . . . . 14 ASP HN . 15374 1
100 . 1 1 14 14 ASP HA H 1 5.013 0.02 . 1 . . . . 14 ASP HA . 15374 1
101 . 1 1 14 14 ASP HB2 H 1 2.323 0.02 . 2 . . . . 14 ASP HB2 . 15374 1
102 . 1 1 14 14 ASP HB3 H 1 2.826 0.02 . 2 . . . . 14 ASP HB3 . 15374 1
103 . 1 1 14 14 ASP N N 15 128.076 0.1 . 1 . . . . 14 ASP N . 15374 1
104 . 1 1 15 15 PRO HA H 1 4.008 0.02 . 1 . . . . 15 PRO HA . 15374 1
105 . 1 1 15 15 PRO HB2 H 1 2.081 0.02 . 2 . . . . 15 PRO HB2 . 15374 1
106 . 1 1 15 15 PRO HB3 H 1 2.349 0.02 . 2 . . . . 15 PRO HB3 . 15374 1
107 . 1 1 15 15 PRO HD2 H 1 3.836 0.02 . 2 . . . . 15 PRO HD2 . 15374 1
108 . 1 1 15 15 PRO HD3 H 1 4.019 0.02 . 2 . . . . 15 PRO HD3 . 15374 1
109 . 1 1 15 15 PRO HG2 H 1 1.838 0.02 . 2 . . . . 15 PRO HG2 . 15374 1
110 . 1 1 15 15 PRO HG3 H 1 1.838 0.02 . 2 . . . . 15 PRO HG3 . 15374 1
111 . 1 1 16 16 ALA H H 1 7.897 0.02 . 1 . . . . 16 ALA HN . 15374 1
112 . 1 1 16 16 ALA HA H 1 3.910 0.02 . 1 . . . . 16 ALA HA . 15374 1
113 . 1 1 16 16 ALA HB1 H 1 1.367 0.02 . 1 . . . . 16 ALA QB . 15374 1
114 . 1 1 16 16 ALA HB2 H 1 1.367 0.02 . 1 . . . . 16 ALA QB . 15374 1
115 . 1 1 16 16 ALA HB3 H 1 1.367 0.02 . 1 . . . . 16 ALA QB . 15374 1
116 . 1 1 16 16 ALA N N 15 116.302 0.1 . 1 . . . . 16 ALA N . 15374 1
117 . 1 1 17 17 GLU H H 1 7.388 0.02 . 1 . . . . 17 GLU HN . 15374 1
118 . 1 1 17 17 GLU HA H 1 4.354 0.02 . 1 . . . . 17 GLU HA . 15374 1
119 . 1 1 17 17 GLU HB2 H 1 1.962 0.02 . 2 . . . . 17 GLU HB2 . 15374 1
120 . 1 1 17 17 GLU HB3 H 1 2.404 0.02 . 2 . . . . 17 GLU HB3 . 15374 1
121 . 1 1 17 17 GLU HG2 H 1 2.188 0.02 . 2 . . . . 17 GLU HG2 . 15374 1
122 . 1 1 17 17 GLU HG3 H 1 2.085 0.02 . 2 . . . . 17 GLU HG3 . 15374 1
123 . 1 1 17 17 GLU N N 15 114.338 0.1 . 1 . . . . 17 GLU N . 15374 1
124 . 1 1 18 18 GLY H H 1 8.069 0.02 . 1 . . . . 18 GLY HN . 15374 1
125 . 1 1 18 18 GLY HA2 H 1 3.963 0.02 . 2 . . . . 18 GLY HA1 . 15374 1
126 . 1 1 18 18 GLY HA3 H 1 3.510 0.02 . 2 . . . . 18 GLY HA2 . 15374 1
127 . 1 1 18 18 GLY N N 15 105.574 0.1 . 1 . . . . 18 GLY N . 15374 1
128 . 1 1 19 19 ASP H H 1 8.141 0.02 . 1 . . . . 19 ASP HN . 15374 1
129 . 1 1 19 19 ASP HA H 1 5.198 0.02 . 1 . . . . 19 ASP HA . 15374 1
130 . 1 1 19 19 ASP HB2 H 1 3.095 0.02 . 2 . . . . 19 ASP HB2 . 15374 1
131 . 1 1 19 19 ASP HB3 H 1 2.868 0.02 . 2 . . . . 19 ASP HB3 . 15374 1
132 . 1 1 19 19 ASP N N 15 117.708 0.1 . 1 . . . . 19 ASP N . 15374 1
133 . 1 1 20 20 PRO HA H 1 4.005 0.02 . 1 . . . . 20 PRO HA . 15374 1
134 . 1 1 20 20 PRO HB2 H 1 2.311 0.02 . 2 . . . . 20 PRO HB2 . 15374 1
135 . 1 1 20 20 PRO HB3 H 1 2.311 0.02 . 2 . . . . 20 PRO HB3 . 15374 1
136 . 1 1 20 20 PRO HD2 H 1 4.152 0.02 . 2 . . . . 20 PRO HD2 . 15374 1
137 . 1 1 20 20 PRO HD3 H 1 3.926 0.02 . 2 . . . . 20 PRO HD3 . 15374 1
138 . 1 1 20 20 PRO HG2 H 1 2.136 0.02 . 2 . . . . 20 PRO HG2 . 15374 1
139 . 1 1 20 20 PRO HG3 H 1 2.136 0.02 . 2 . . . . 20 PRO HG3 . 15374 1
140 . 1 1 21 21 ASP H H 1 9.391 0.02 . 1 . . . . 21 ASP HN . 15374 1
141 . 1 1 21 21 ASP HA H 1 4.473 0.02 . 1 . . . . 21 ASP HA . 15374 1
142 . 1 1 21 21 ASP HB2 H 1 2.701 0.02 . 2 . . . . 21 ASP HB2 . 15374 1
143 . 1 1 21 21 ASP HB3 H 1 2.701 0.02 . 2 . . . . 21 ASP HB3 . 15374 1
144 . 1 1 21 21 ASP N N 15 120.881 0.1 . 1 . . . . 21 ASP N . 15374 1
145 . 1 1 22 22 ASN H H 1 7.663 0.02 . 1 . . . . 22 ASN HN . 15374 1
146 . 1 1 22 22 ASN HA H 1 5.078 0.02 . 1 . . . . 22 ASN HA . 15374 1
147 . 1 1 22 22 ASN HB2 H 1 2.931 0.02 . 2 . . . . 22 ASN HB2 . 15374 1
148 . 1 1 22 22 ASN HB3 H 1 2.848 0.02 . 2 . . . . 22 ASN HB3 . 15374 1
149 . 1 1 22 22 ASN HD21 H 1 9.362 0.02 . 2 . . . . 22 ASN HD21 . 15374 1
150 . 1 1 22 22 ASN HD22 H 1 7.081 0.02 . 2 . . . . 22 ASN HD22 . 15374 1
151 . 1 1 22 22 ASN N N 15 114.971 0.1 . 1 . . . . 22 ASN N . 15374 1
152 . 1 1 23 23 GLY H H 1 7.678 0.02 . 1 . . . . 23 GLY HN . 15374 1
153 . 1 1 23 23 GLY HA2 H 1 4.165 0.02 . 2 . . . . 23 GLY HA1 . 15374 1
154 . 1 1 23 23 GLY HA3 H 1 3.789 0.02 . 2 . . . . 23 GLY HA2 . 15374 1
155 . 1 1 23 23 GLY N N 15 105.605 0.1 . 1 . . . . 23 GLY N . 15374 1
156 . 1 1 24 24 VAL H H 1 7.556 0.02 . 1 . . . . 24 VAL HN . 15374 1
157 . 1 1 24 24 VAL HA H 1 4.167 0.02 . 1 . . . . 24 VAL HA . 15374 1
158 . 1 1 24 24 VAL HB H 1 1.967 0.02 . 1 . . . . 24 VAL HB . 15374 1
159 . 1 1 24 24 VAL HG11 H 1 0.856 0.02 . 2 . . . . 24 VAL QG1 . 15374 1
160 . 1 1 24 24 VAL HG12 H 1 0.856 0.02 . 2 . . . . 24 VAL QG1 . 15374 1
161 . 1 1 24 24 VAL HG13 H 1 0.856 0.02 . 2 . . . . 24 VAL QG1 . 15374 1
162 . 1 1 24 24 VAL HG21 H 1 0.856 0.02 . 2 . . . . 24 VAL QG2 . 15374 1
163 . 1 1 24 24 VAL HG22 H 1 0.856 0.02 . 2 . . . . 24 VAL QG2 . 15374 1
164 . 1 1 24 24 VAL HG23 H 1 0.856 0.02 . 2 . . . . 24 VAL QG2 . 15374 1
165 . 1 1 24 24 VAL N N 15 122.396 0.1 . 1 . . . . 24 VAL N . 15374 1
166 . 1 1 25 25 LYS H H 1 8.552 0.02 . 1 . . . . 25 LYS HN . 15374 1
167 . 1 1 25 25 LYS HA H 1 4.414 0.02 . 1 . . . . 25 LYS HA . 15374 1
168 . 1 1 25 25 LYS HB2 H 1 1.764 0.02 . 2 . . . . 25 LYS HB2 . 15374 1
169 . 1 1 25 25 LYS HB3 H 1 1.764 0.02 . 2 . . . . 25 LYS HB3 . 15374 1
170 . 1 1 25 25 LYS HD2 H 1 1.483 0.02 . 2 . . . . 25 LYS HD2 . 15374 1
171 . 1 1 25 25 LYS HD3 H 1 1.483 0.02 . 2 . . . . 25 LYS HD3 . 15374 1
172 . 1 1 25 25 LYS HG2 H 1 1.644 0.02 . 2 . . . . 25 LYS HG2 . 15374 1
173 . 1 1 25 25 LYS HG3 H 1 1.644 0.02 . 2 . . . . 25 LYS HG3 . 15374 1
174 . 1 1 25 25 LYS N N 15 128.930 0.1 . 1 . . . . 25 LYS N . 15374 1
175 . 1 1 26 26 PRO HA H 1 3.683 0.02 . 1 . . . . 26 PRO HA . 15374 1
176 . 1 1 26 26 PRO HB2 H 1 1.735 0.02 . 2 . . . . 26 PRO HB2 . 15374 1
177 . 1 1 26 26 PRO HB3 H 1 2.418 0.02 . 2 . . . . 26 PRO HB3 . 15374 1
178 . 1 1 26 26 PRO HG2 H 1 1.871 0.02 . 2 . . . . 26 PRO HG2 . 15374 1
179 . 1 1 26 26 PRO HG3 H 1 2.617 0.02 . 2 . . . . 26 PRO HG3 . 15374 1
180 . 1 1 27 27 GLY H H 1 8.708 0.02 . 1 . . . . 27 GLY HN . 15374 1
181 . 1 1 27 27 GLY HA2 H 1 4.172 0.02 . 2 . . . . 27 GLY HA1 . 15374 1
182 . 1 1 27 27 GLY HA3 H 1 3.419 0.02 . 2 . . . . 27 GLY HA2 . 15374 1
183 . 1 1 27 27 GLY N N 15 112.997 0.1 . 1 . . . . 27 GLY N . 15374 1
184 . 1 1 28 28 THR H H 1 7.133 0.02 . 1 . . . . 28 THR HN . 15374 1
185 . 1 1 28 28 THR HA H 1 4.197 0.02 . 1 . . . . 28 THR HA . 15374 1
186 . 1 1 28 28 THR HB H 1 3.779 0.02 . 1 . . . . 28 THR HB . 15374 1
187 . 1 1 28 28 THR HG1 H 1 6.514 0.02 . 1 . . . . 28 THR HG1 . 15374 1
188 . 1 1 28 28 THR HG21 H 1 1.058 0.02 . 1 . . . . 28 THR QG2 . 15374 1
189 . 1 1 28 28 THR HG22 H 1 1.058 0.02 . 1 . . . . 28 THR QG2 . 15374 1
190 . 1 1 28 28 THR HG23 H 1 1.058 0.02 . 1 . . . . 28 THR QG2 . 15374 1
191 . 1 1 28 28 THR N N 15 117.317 0.1 . 1 . . . . 28 THR N . 15374 1
192 . 1 1 29 29 SER H H 1 9.543 0.02 . 1 . . . . 29 SER HN . 15374 1
193 . 1 1 29 29 SER HA H 1 3.951 0.02 . 1 . . . . 29 SER HA . 15374 1
194 . 1 1 29 29 SER HB3 H 1 4.295 0.02 . 2 . . . . 29 SER HB3 . 15374 1
195 . 1 1 29 29 SER N N 15 127.007 0.1 . 1 . . . . 29 SER N . 15374 1
196 . 1 1 30 30 PHE H H 1 9.546 0.02 . 1 . . . . 30 PHE HN . 15374 1
197 . 1 1 30 30 PHE HA H 1 3.288 0.02 . 1 . . . . 30 PHE HA . 15374 1
198 . 1 1 30 30 PHE HB2 H 1 2.625 0.02 . 2 . . . . 30 PHE HB2 . 15374 1
199 . 1 1 30 30 PHE HB3 H 1 2.291 0.02 . 2 . . . . 30 PHE HB3 . 15374 1
200 . 1 1 30 30 PHE HD1 H 1 6.105 0.02 . 1 . . . . 30 PHE HD1 . 15374 1
201 . 1 1 30 30 PHE HD2 H 1 6.105 0.02 . 1 . . . . 30 PHE HD2 . 15374 1
202 . 1 1 30 30 PHE HE1 H 1 6.423 0.02 . 1 . . . . 30 PHE HE1 . 15374 1
203 . 1 1 30 30 PHE HE2 H 1 6.423 0.02 . 1 . . . . 30 PHE HE2 . 15374 1
204 . 1 1 30 30 PHE HZ H 1 6.944 0.02 . 1 . . . . 30 PHE HZ . 15374 1
205 . 1 1 30 30 PHE N N 15 124.800 0.1 . 1 . . . . 30 PHE N . 15374 1
206 . 1 1 31 31 ASP H H 1 7.915 0.02 . 1 . . . . 31 ASP HN . 15374 1
207 . 1 1 31 31 ASP HA H 1 4.005 0.02 . 1 . . . . 31 ASP HA . 15374 1
208 . 1 1 31 31 ASP HB2 H 1 2.591 0.02 . 2 . . . . 31 ASP HB2 . 15374 1
209 . 1 1 31 31 ASP HB3 H 1 2.322 0.02 . 2 . . . . 31 ASP HB3 . 15374 1
210 . 1 1 31 31 ASP N N 15 114.735 0.1 . 1 . . . . 31 ASP N . 15374 1
211 . 1 1 32 32 ASP H H 1 7.330 0.02 . 1 . . . . 32 ASP HN . 15374 1
212 . 1 1 32 32 ASP HA H 1 4.524 0.02 . 1 . . . . 32 ASP HA . 15374 1
213 . 1 1 32 32 ASP HB2 H 1 2.426 0.02 . 2 . . . . 32 ASP HB2 . 15374 1
214 . 1 1 32 32 ASP HB3 H 1 2.718 0.02 . 2 . . . . 32 ASP HB3 . 15374 1
215 . 1 1 32 32 ASP N N 15 117.008 0.1 . 1 . . . . 32 ASP N . 15374 1
216 . 1 1 33 33 LEU H H 1 6.802 0.02 . 1 . . . . 33 LEU HN . 15374 1
217 . 1 1 33 33 LEU HA H 1 3.773 0.02 . 1 . . . . 33 LEU HA . 15374 1
218 . 1 1 33 33 LEU HB2 H 1 0.550 0.02 . 2 . . . . 33 LEU HB2 . 15374 1
219 . 1 1 33 33 LEU HB3 H 1 0.231 0.02 . 2 . . . . 33 LEU HB3 . 15374 1
220 . 1 1 33 33 LEU HD11 H 1 -1.709 0.02 . 2 . . . . 33 LEU QD1 . 15374 1
221 . 1 1 33 33 LEU HD12 H 1 -1.709 0.02 . 2 . . . . 33 LEU QD1 . 15374 1
222 . 1 1 33 33 LEU HD13 H 1 -1.709 0.02 . 2 . . . . 33 LEU QD1 . 15374 1
223 . 1 1 33 33 LEU HD21 H 1 -0.354 0.02 . 2 . . . . 33 LEU QD2 . 15374 1
224 . 1 1 33 33 LEU HD22 H 1 -0.354 0.02 . 2 . . . . 33 LEU QD2 . 15374 1
225 . 1 1 33 33 LEU HD23 H 1 -0.354 0.02 . 2 . . . . 33 LEU QD2 . 15374 1
226 . 1 1 33 33 LEU HG H 1 0.791 0.02 . 1 . . . . 33 LEU HG . 15374 1
227 . 1 1 33 33 LEU N N 15 123.359 0.1 . 1 . . . . 33 LEU N . 15374 1
228 . 1 1 34 34 PRO HA H 1 4.277 0.02 . 1 . . . . 34 PRO HA . 15374 1
229 . 1 1 34 34 PRO HB2 H 1 2.046 0.02 . 2 . . . . 34 PRO HB2 . 15374 1
230 . 1 1 34 34 PRO HB3 H 1 2.410 0.02 . 2 . . . . 34 PRO HB3 . 15374 1
231 . 1 1 34 34 PRO HD2 H 1 3.168 0.02 . 2 . . . . 34 PRO HD2 . 15374 1
232 . 1 1 34 34 PRO HD3 H 1 3.737 0.02 . 2 . . . . 34 PRO HD3 . 15374 1
233 . 1 1 34 34 PRO HG2 H 1 2.187 0.02 . 2 . . . . 34 PRO HG2 . 15374 1
234 . 1 1 34 34 PRO HG3 H 1 2.055 0.02 . 2 . . . . 34 PRO HG3 . 15374 1
235 . 1 1 35 35 ALA H H 1 7.896 0.02 . 1 . . . . 35 ALA HN . 15374 1
236 . 1 1 35 35 ALA HA H 1 3.932 0.02 . 1 . . . . 35 ALA HA . 15374 1
237 . 1 1 35 35 ALA HB1 H 1 1.401 0.02 . 1 . . . . 35 ALA QB . 15374 1
238 . 1 1 35 35 ALA HB2 H 1 1.401 0.02 . 1 . . . . 35 ALA QB . 15374 1
239 . 1 1 35 35 ALA HB3 H 1 1.401 0.02 . 1 . . . . 35 ALA QB . 15374 1
240 . 1 1 35 35 ALA N N 15 129.585 0.1 . 1 . . . . 35 ALA N . 15374 1
241 . 1 1 36 36 ASP H H 1 8.216 0.02 . 1 . . . . 36 ASP HN . 15374 1
242 . 1 1 36 36 ASP HA H 1 4.555 0.02 . 1 . . . . 36 ASP HA . 15374 1
243 . 1 1 36 36 ASP HB2 H 1 2.569 0.02 . 2 . . . . 36 ASP HB2 . 15374 1
244 . 1 1 36 36 ASP HB3 H 1 2.829 0.02 . 2 . . . . 36 ASP HB3 . 15374 1
245 . 1 1 36 36 ASP N N 15 112.620 0.1 . 1 . . . . 36 ASP N . 15374 1
246 . 1 1 37 37 TRP H H 1 7.625 0.02 . 1 . . . . 37 TRP HN . 15374 1
247 . 1 1 37 37 TRP HA H 1 4.112 0.02 . 1 . . . . 37 TRP HA . 15374 1
248 . 1 1 37 37 TRP HB2 H 1 2.905 0.02 . 2 . . . . 37 TRP HB2 . 15374 1
249 . 1 1 37 37 TRP HB3 H 1 2.832 0.02 . 2 . . . . 37 TRP HB3 . 15374 1
250 . 1 1 37 37 TRP HD1 H 1 7.150 0.02 . 1 . . . . 37 TRP HD1 . 15374 1
251 . 1 1 37 37 TRP HE1 H 1 11.287 0.02 . 1 . . . . 37 TRP HE1 . 15374 1
252 . 1 1 37 37 TRP HE3 H 1 6.532 0.02 . 1 . . . . 37 TRP HE3 . 15374 1
253 . 1 1 37 37 TRP HH2 H 1 6.867 0.02 . 1 . . . . 37 TRP HH2 . 15374 1
254 . 1 1 37 37 TRP HZ2 H 1 7.258 0.02 . 1 . . . . 37 TRP HZ2 . 15374 1
255 . 1 1 37 37 TRP HZ3 H 1 5.597 0.02 . 1 . . . . 37 TRP HZ3 . 15374 1
256 . 1 1 37 37 TRP N N 15 123.123 0.1 . 1 . . . . 37 TRP N . 15374 1
257 . 1 1 38 38 VAL H H 1 6.310 0.02 . 1 . . . . 38 VAL HN . 15374 1
258 . 1 1 38 38 VAL HA H 1 4.395 0.02 . 1 . . . . 38 VAL HA . 15374 1
259 . 1 1 38 38 VAL HB H 1 1.513 0.02 . 1 . . . . 38 VAL HB . 15374 1
260 . 1 1 38 38 VAL HG11 H 1 0.597 0.02 . 2 . . . . 38 VAL QG1 . 15374 1
261 . 1 1 38 38 VAL HG12 H 1 0.597 0.02 . 2 . . . . 38 VAL QG1 . 15374 1
262 . 1 1 38 38 VAL HG13 H 1 0.597 0.02 . 2 . . . . 38 VAL QG1 . 15374 1
263 . 1 1 38 38 VAL HG21 H 1 0.295 0.02 . 2 . . . . 38 VAL QG2 . 15374 1
264 . 1 1 38 38 VAL HG22 H 1 0.295 0.02 . 2 . . . . 38 VAL QG2 . 15374 1
265 . 1 1 38 38 VAL HG23 H 1 0.295 0.02 . 2 . . . . 38 VAL QG2 . 15374 1
266 . 1 1 38 38 VAL N N 15 117.596 0.1 . 1 . . . . 38 VAL N . 15374 1
267 . 1 1 39 39 CYS H H 1 8.991 0.02 . 1 . . . . 39 CYS HN . 15374 1
268 . 1 1 39 39 CYS HA H 1 3.817 0.02 . 1 . . . . 39 CYS HA . 15374 1
269 . 1 1 39 39 CYS HB2 H 1 3.213 0.02 . 2 . . . . 39 CYS HB2 . 15374 1
270 . 1 1 39 39 CYS HB3 H 1 3.071 0.02 . 2 . . . . 39 CYS HB3 . 15374 1
271 . 1 1 39 39 CYS N N 15 121.584 0.1 . 1 . . . . 39 CYS N . 15374 1
272 . 1 1 40 40 PRO HA H 1 4.075 0.02 . 1 . . . . 40 PRO HA . 15374 1
273 . 1 1 40 40 PRO HB2 H 1 1.713 0.02 . 2 . . . . 40 PRO HB2 . 15374 1
274 . 1 1 40 40 PRO HB3 H 1 2.256 0.02 . 2 . . . . 40 PRO HB3 . 15374 1
275 . 1 1 40 40 PRO HD2 H 1 3.208 0.02 . 2 . . . . 40 PRO HD2 . 15374 1
276 . 1 1 40 40 PRO HD3 H 1 3.487 0.02 . 2 . . . . 40 PRO HD3 . 15374 1
277 . 1 1 40 40 PRO HG2 H 1 1.243 0.02 . 2 . . . . 40 PRO HG2 . 15374 1
278 . 1 1 40 40 PRO HG3 H 1 1.894 0.02 . 2 . . . . 40 PRO HG3 . 15374 1
279 . 1 1 41 41 VAL H H 1 8.754 0.02 . 1 . . . . 41 VAL HN . 15374 1
280 . 1 1 41 41 VAL HA H 1 3.893 0.02 . 1 . . . . 41 VAL HA . 15374 1
281 . 1 1 41 41 VAL HB H 1 2.602 0.02 . 1 . . . . 41 VAL HB . 15374 1
282 . 1 1 41 41 VAL HG11 H 1 0.871 0.02 . 2 . . . . 41 VAL QG1 . 15374 1
283 . 1 1 41 41 VAL HG12 H 1 0.871 0.02 . 2 . . . . 41 VAL QG1 . 15374 1
284 . 1 1 41 41 VAL HG13 H 1 0.871 0.02 . 2 . . . . 41 VAL QG1 . 15374 1
285 . 1 1 41 41 VAL HG21 H 1 0.871 0.02 . 2 . . . . 41 VAL QG2 . 15374 1
286 . 1 1 41 41 VAL HG22 H 1 0.871 0.02 . 2 . . . . 41 VAL QG2 . 15374 1
287 . 1 1 41 41 VAL HG23 H 1 0.871 0.02 . 2 . . . . 41 VAL QG2 . 15374 1
288 . 1 1 41 41 VAL N N 15 123.419 0.1 . 1 . . . . 41 VAL N . 15374 1
289 . 1 1 42 42 CYS H H 1 8.824 0.02 . 1 . . . . 42 CYS HN . 15374 1
290 . 1 1 42 42 CYS HA H 1 4.893 0.02 . 1 . . . . 42 CYS HA . 15374 1
291 . 1 1 42 42 CYS HB2 H 1 2.493 0.02 . 2 . . . . 42 CYS HB2 . 15374 1
292 . 1 1 42 42 CYS HB3 H 1 3.225 0.02 . 2 . . . . 42 CYS HB3 . 15374 1
293 . 1 1 42 42 CYS N N 15 121.044 0.1 . 1 . . . . 42 CYS N . 15374 1
294 . 1 1 43 43 GLY H H 1 7.892 0.02 . 1 . . . . 43 GLY HN . 15374 1
295 . 1 1 43 43 GLY HA2 H 1 3.526 0.02 . 2 . . . . 43 GLY HA1 . 15374 1
296 . 1 1 43 43 GLY HA3 H 1 4.055 0.02 . 2 . . . . 43 GLY HA2 . 15374 1
297 . 1 1 43 43 GLY N N 15 112.916 0.1 . 1 . . . . 43 GLY N . 15374 1
298 . 1 1 44 44 ALA H H 1 9.156 0.02 . 1 . . . . 44 ALA HN . 15374 1
299 . 1 1 44 44 ALA HA H 1 4.395 0.02 . 1 . . . . 44 ALA HA . 15374 1
300 . 1 1 44 44 ALA HB1 H 1 1.463 0.02 . 1 . . . . 44 ALA QB . 15374 1
301 . 1 1 44 44 ALA HB2 H 1 1.463 0.02 . 1 . . . . 44 ALA QB . 15374 1
302 . 1 1 44 44 ALA HB3 H 1 1.463 0.02 . 1 . . . . 44 ALA QB . 15374 1
303 . 1 1 44 44 ALA N N 15 129.120 0.1 . 1 . . . . 44 ALA N . 15374 1
304 . 1 1 45 45 PRO HB2 H 1 2.412 0.02 . 2 . . . . 45 PRO HB2 . 15374 1
305 . 1 1 45 45 PRO HB3 H 1 2.080 0.02 . 2 . . . . 45 PRO HB3 . 15374 1
306 . 1 1 45 45 PRO HD2 H 1 3.615 0.02 . 2 . . . . 45 PRO HD2 . 15374 1
307 . 1 1 45 45 PRO HD3 H 1 3.827 0.02 . 2 . . . . 45 PRO HD3 . 15374 1
308 . 1 1 45 45 PRO HG2 H 1 1.748 0.02 . 2 . . . . 45 PRO HG2 . 15374 1
309 . 1 1 45 45 PRO HG3 H 1 1.748 0.02 . 2 . . . . 45 PRO HG3 . 15374 1
310 . 1 1 46 46 LYS H H 1 8.229 0.02 . 1 . . . . 46 LYS HN . 15374 1
311 . 1 1 46 46 LYS HA H 1 4.117 0.02 . 1 . . . . 46 LYS HA . 15374 1
312 . 1 1 46 46 LYS HB2 H 1 1.959 0.02 . 2 . . . . 46 LYS HB2 . 15374 1
313 . 1 1 46 46 LYS HB3 H 1 1.851 0.02 . 2 . . . . 46 LYS HB3 . 15374 1
314 . 1 1 46 46 LYS HD2 H 1 1.190 0.02 . 2 . . . . 46 LYS HD2 . 15374 1
315 . 1 1 46 46 LYS HD3 H 1 1.190 0.02 . 2 . . . . 46 LYS HD3 . 15374 1
316 . 1 1 46 46 LYS HE2 H 1 2.356 0.02 . 2 . . . . 46 LYS HE2 . 15374 1
317 . 1 1 46 46 LYS HE3 H 1 2.085 0.02 . 2 . . . . 46 LYS HE3 . 15374 1
318 . 1 1 46 46 LYS HG2 H 1 1.510 0.02 . 2 . . . . 46 LYS HG2 . 15374 1
319 . 1 1 46 46 LYS HG3 H 1 1.510 0.02 . 2 . . . . 46 LYS HG3 . 15374 1
320 . 1 1 46 46 LYS N N 15 118.692 0.1 . 1 . . . . 46 LYS N . 15374 1
321 . 1 1 47 47 SER H H 1 8.070 0.02 . 1 . . . . 47 SER HN . 15374 1
322 . 1 1 47 47 SER HA H 1 4.377 0.02 . 1 . . . . 47 SER HA . 15374 1
323 . 1 1 47 47 SER N N 15 110.772 0.1 . 1 . . . . 47 SER N . 15374 1
324 . 1 1 48 48 GLU H H 1 8.476 0.02 . 1 . . . . 48 GLU HN . 15374 1
325 . 1 1 48 48 GLU HB2 H 1 2.078 0.02 . 2 . . . . 48 GLU HB2 . 15374 1
326 . 1 1 48 48 GLU HB3 H 1 2.078 0.02 . 2 . . . . 48 GLU HB3 . 15374 1
327 . 1 1 48 48 GLU HG2 H 1 2.218 0.02 . 2 . . . . 48 GLU HG2 . 15374 1
328 . 1 1 48 48 GLU HG3 H 1 2.361 0.02 . 2 . . . . 48 GLU HG3 . 15374 1
329 . 1 1 48 48 GLU N N 15 119.845 0.1 . 1 . . . . 48 GLU N . 15374 1
330 . 1 1 49 49 PHE H H 1 8.116 0.02 . 1 . . . . 49 PHE HN . 15374 1
331 . 1 1 49 49 PHE HA H 1 5.436 0.02 . 1 . . . . 49 PHE HA . 15374 1
332 . 1 1 49 49 PHE HB2 H 1 3.830 0.02 . 2 . . . . 49 PHE HB2 . 15374 1
333 . 1 1 49 49 PHE HB3 H 1 2.586 0.02 . 2 . . . . 49 PHE HB3 . 15374 1
334 . 1 1 49 49 PHE HD1 H 1 7.391 0.02 . 1 . . . . 49 PHE HD1 . 15374 1
335 . 1 1 49 49 PHE HD2 H 1 7.391 0.02 . 1 . . . . 49 PHE HD2 . 15374 1
336 . 1 1 49 49 PHE HE1 H 1 7.601 0.02 . 1 . . . . 49 PHE HE1 . 15374 1
337 . 1 1 49 49 PHE HE2 H 1 7.601 0.02 . 1 . . . . 49 PHE HE2 . 15374 1
338 . 1 1 49 49 PHE HZ H 1 7.673 0.02 . 1 . . . . 49 PHE HZ . 15374 1
339 . 1 1 49 49 PHE N N 15 122.914 0.1 . 1 . . . . 49 PHE N . 15374 1
340 . 1 1 50 50 GLU H H 1 9.055 0.02 . 1 . . . . 50 GLU HN . 15374 1
341 . 1 1 50 50 GLU HB2 H 1 2.172 0.02 . 2 . . . . 50 GLU HB2 . 15374 1
342 . 1 1 50 50 GLU HB3 H 1 2.172 0.02 . 2 . . . . 50 GLU HB3 . 15374 1
343 . 1 1 50 50 GLU HG2 H 1 1.911 0.02 . 2 . . . . 50 GLU HG2 . 15374 1
344 . 1 1 50 50 GLU HG3 H 1 1.819 0.02 . 2 . . . . 50 GLU HG3 . 15374 1
345 . 1 1 50 50 GLU N N 15 119.977 0.1 . 1 . . . . 50 GLU N . 15374 1
346 . 1 1 51 51 ALA H H 1 8.557 0.02 . 1 . . . . 51 ALA HN . 15374 1
347 . 1 1 51 51 ALA HA H 1 3.306 0.02 . 1 . . . . 51 ALA HA . 15374 1
348 . 1 1 51 51 ALA HB1 H 1 0.932 0.02 . 1 . . . . 51 ALA QB . 15374 1
349 . 1 1 51 51 ALA HB2 H 1 0.932 0.02 . 1 . . . . 51 ALA QB . 15374 1
350 . 1 1 51 51 ALA HB3 H 1 0.932 0.02 . 1 . . . . 51 ALA QB . 15374 1
351 . 1 1 51 51 ALA N N 15 127.085 0.1 . 1 . . . . 51 ALA N . 15374 1
352 . 1 1 52 52 ALA H H 1 8.119 0.02 . 1 . . . . 52 ALA HN . 15374 1
353 . 1 1 52 52 ALA HA H 1 3.991 0.02 . 1 . . . . 52 ALA HA . 15374 1
354 . 1 1 52 52 ALA HB1 H 1 1.099 0.02 . 1 . . . . 52 ALA QB . 15374 1
355 . 1 1 52 52 ALA HB2 H 1 1.099 0.02 . 1 . . . . 52 ALA QB . 15374 1
356 . 1 1 52 52 ALA HB3 H 1 1.099 0.02 . 1 . . . . 52 ALA QB . 15374 1
357 . 1 1 52 52 ALA N N 15 131.563 0.1 . 1 . . . . 52 ALA N . 15374 1
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