data_6326
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6326
_Entry.Title
;
Assessment of the robustness of a serendipitous zinc-binding fold: mutagenesis
and protein grafting
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2004-09-24
_Entry.Accession_date 2004-09-24
_Entry.Last_release_date 2005-03-16
_Entry.Original_release_date 2005-03-16
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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 B. Sharpe . K. . 6326
2 C. Liew . K. . 6326
3 J. Wilce . A. . 6326
4 M. Crossley . . . 6326
5 J. Matthews . M. . 6326
6 J. Mackay . P. . 6326
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6326
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 148 6326
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 . . 2005-03-16 2004-09-24 original author . 6326
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 6325 DFF7 6326
BMRB 6327 DFF2 6326
BMRB 6328 MM2 6326
BMRB 6329 MM1 6326
PDB 1WO6 'BMRB Entry Tracking System' 6326
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6326
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 15698569
_Citation.Full_citation .
_Citation.Title
;
Assessment of the robustness of a serendipitous zinc-binding fold: mutagenesis
and protein grafting
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Structure
_Citation.Journal_name_full .
_Citation.Journal_volume 13
_Citation.Journal_issue 2
_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 257
_Citation.Page_last 266
_Citation.Year 2005
_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 B. Sharpe . K. . 6326 1
2 C. Liew . K. . 6326 1
3 A. Kwan . H. . 6326 1
4 J. Wilce . A. . 6326 1
5 M. Crossley . . . 6326 1
6 J. Matthews . M. . 6326 1
7 J. Mackay . P. . 6326 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'protein design' 6326 1
'zinc finger' 6326 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_DFF5
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_DFF5
_Assembly.Entry_ID 6326
_Assembly.ID 1
_Assembly.Name 'CREB Binding Protein'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_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 'all other bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number E.C.2.3.1.48
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 6326 1
stop_
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 'CREB Binding Protein' 1 $DFF5 . . . native . . . . . 6326 1
2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 6326 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 5 5 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6326 1
2 coordination single . 1 . 1 CYS 10 10 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6326 1
3 coordination single . 1 . 1 HIS 19 19 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6326 1
4 coordination single . 1 . 1 CYS 23 23 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6326 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1WO6 . . . . . . 6326 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'CREB Binding Protein' abbreviation 6326 1
'CREB Binding Protein' system 6326 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_DFF5
_Entity.Sf_category entity
_Entity.Sf_framecode DFF5
_Entity.Entry_ID 6326
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'CREB Binding Protein (E.C.2.3.1.48)'
_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
;
AVYYCILPKCAAAANVAAHT
THCFK
;
_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 .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 25
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all other bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
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 1WO6 . 'Solution Structure Of Designed Functional Finger 5 (Dff5): Designed Mutant Based On Non-Native Chance Domain' . . . . . 100.00 25 100.00 100.00 4.20e-05 . . . . 6326 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'CREB Binding Protein (E.C.2.3.1.48)' abbreviation 6326 1
'CREB Binding Protein (E.C.2.3.1.48)' common 6326 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 . ALA . 6326 1
2 . VAL . 6326 1
3 . TYR . 6326 1
4 . TYR . 6326 1
5 . CYS . 6326 1
6 . ILE . 6326 1
7 . LEU . 6326 1
8 . PRO . 6326 1
9 . LYS . 6326 1
10 . CYS . 6326 1
11 . ALA . 6326 1
12 . ALA . 6326 1
13 . ALA . 6326 1
14 . ALA . 6326 1
15 . ASN . 6326 1
16 . VAL . 6326 1
17 . ALA . 6326 1
18 . ALA . 6326 1
19 . HIS . 6326 1
20 . THR . 6326 1
21 . THR . 6326 1
22 . HIS . 6326 1
23 . CYS . 6326 1
24 . PHE . 6326 1
25 . LYS . 6326 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
. ALA 1 1 6326 1
. VAL 2 2 6326 1
. TYR 3 3 6326 1
. TYR 4 4 6326 1
. CYS 5 5 6326 1
. ILE 6 6 6326 1
. LEU 7 7 6326 1
. PRO 8 8 6326 1
. LYS 9 9 6326 1
. CYS 10 10 6326 1
. ALA 11 11 6326 1
. ALA 12 12 6326 1
. ALA 13 13 6326 1
. ALA 14 14 6326 1
. ASN 15 15 6326 1
. VAL 16 16 6326 1
. ALA 17 17 6326 1
. ALA 18 18 6326 1
. HIS 19 19 6326 1
. THR 20 20 6326 1
. THR 21 21 6326 1
. HIS 22 22 6326 1
. CYS 23 23 6326 1
. PHE 24 24 6326 1
. LYS 25 25 6326 1
stop_
save_
save_ZN
_Entity.Sf_category entity
_Entity.Sf_framecode ZN
_Entity.Entry_ID 6326
_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 no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_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 . 6326 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 6326
_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 $DFF5 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6326 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 6326
_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 $DFF5 . 'Chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6326 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 6326
_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 no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ZN
_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 no
_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 no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_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 Wed Jun 15 12:20:01 2011
;
_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=1S/Zn/q+2 InChI InChI 1.03 6326 ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6326 ZN
[Zn++] SMILES CACTVS 3.341 6326 ZN
[Zn++] SMILES_CANONICAL CACTVS 3.341 6326 ZN
[Zn+2] SMILES ACDLabs 10.04 6326 ZN
[Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6326 ZN
[Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6326 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 'SYSTEMATIC NAME' ACDLabs 10.04 6326 ZN
'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6326 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 . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6326 ZN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6326
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 'CREB Binding Protein (E.C.2.3.1.48)' . . . 1 $DFF5 . . 0.3 . . mM . . . . 6326 1
2 TCEP . . . . . . . 0.5 . . mM . . . . 6326 1
3 ZnSO4 . . . . . . . 1 . . mM . . . . 6326 1
4 D2O . . . . . . . 5 . . % . . . . 6326 1
5 H2O . . . . . . . 95 . . % . . . . 6326 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 6326
_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
pH 7.2 . pH 6326 1
pressure 1 . atm 6326 1
temperature 275 . K 6326 1
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 6326
_Software.ID 1
_Software.Name xwinnmr
_Software.Version 2.5
_Software.Details Bruker
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 6326 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 6326
_Software.ID 2
_Software.Name XEASY
_Software.Version 1.3.13
_Software.Details 'Bartels et al'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 6326 2
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 6326
_Software.ID 3
_Software.Name DYANA
_Software.Version 1.5
_Software.Details 'Guntert et al'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 6326 3
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 6326
_Software.ID 4
_Software.Name CNS
_Software.Version 1.0
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 6326 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 6326
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 6326
_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 NMR_spectrometer Bruker DRX . 600 . . . 6326 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 6326
_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 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6326 1
2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6326 1
3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6326 1
stop_
save_
save_NMR_spec_expt__0_1
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1
_NMR_spec_expt.Entry_ID 6326
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name DQF-COSY
_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 $NMR_spectrometer
_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 .
save_
save_NMR_spec_expt__0_2
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2
_NMR_spec_expt.Entry_ID 6326
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name '2D 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 $NMR_spectrometer
_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 .
save_
save_NMR_spec_expt__0_3
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3
_NMR_spec_expt.Entry_ID 6326
_NMR_spec_expt.ID 3
_NMR_spec_expt.Name '2D 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 $NMR_spectrometer
_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 .
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 6326
_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 DSS 'methyl protons' . . . . ppm 0.00 . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6326 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 6326
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $sample_1 . 6326 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 ALA HA H 1 3.860 0.000 . . . . . . . . . . 6326 1
2 . 1 1 1 1 ALA HB1 H 1 1.272 0.002 . . . . . . . . . . 6326 1
3 . 1 1 1 1 ALA HB2 H 1 1.272 0.002 . . . . . . . . . . 6326 1
4 . 1 1 1 1 ALA HB3 H 1 1.272 0.002 . . . . . . . . . . 6326 1
5 . 1 1 2 2 VAL H H 1 8.958 0.002 . . . . . . . . . . 6326 1
6 . 1 1 2 2 VAL HA H 1 2.117 0.004 . . . . . . . . . . 6326 1
7 . 1 1 2 2 VAL HB H 1 1.574 0.002 . . . . . . . . . . 6326 1
8 . 1 1 2 2 VAL HG11 H 1 0.856 0.003 . . . . . . . . . . 6326 1
9 . 1 1 2 2 VAL HG12 H 1 0.856 0.003 . . . . . . . . . . 6326 1
10 . 1 1 2 2 VAL HG13 H 1 0.856 0.003 . . . . . . . . . . 6326 1
11 . 1 1 2 2 VAL HG21 H 1 0.483 0.003 . . . . . . . . . . 6326 1
12 . 1 1 2 2 VAL HG22 H 1 0.483 0.003 . . . . . . . . . . 6326 1
13 . 1 1 2 2 VAL HG23 H 1 0.483 0.003 . . . . . . . . . . 6326 1
14 . 1 1 3 3 TYR HA H 1 4.180 0.001 . . . . . . . . . . 6326 1
15 . 1 1 3 3 TYR HB2 H 1 2.614 0.002 . . . . . . . . . . 6326 1
16 . 1 1 3 3 TYR HD1 H 1 6.686 0.001 . . . . . . . . . . 6326 1
17 . 1 1 3 3 TYR HE1 H 1 6.557 0.001 . . . . . . . . . . 6326 1
18 . 1 1 4 4 TYR H H 1 7.248 0.000 . . . . . . . . . . 6326 1
19 . 1 1 4 4 TYR HA H 1 4.778 0.001 . . . . . . . . . . 6326 1
20 . 1 1 4 4 TYR HB2 H 1 3.323 0.000 . . . . . . . . . . 6326 1
21 . 1 1 4 4 TYR HB3 H 1 2.815 0.000 . . . . . . . . . . 6326 1
22 . 1 1 4 4 TYR HD1 H 1 7.097 0.001 . . . . . . . . . . 6326 1
23 . 1 1 4 4 TYR HE1 H 1 6.862 0.003 . . . . . . . . . . 6326 1
24 . 1 1 5 5 CYS H H 1 7.422 0.001 . . . . . . . . . . 6326 1
25 . 1 1 5 5 CYS HA H 1 4.116 0.002 . . . . . . . . . . 6326 1
26 . 1 1 5 5 CYS HB2 H 1 2.860 0.002 . . . . . . . . . . 6326 1
27 . 1 1 5 5 CYS HB3 H 1 2.779 0.004 . . . . . . . . . . 6326 1
28 . 1 1 6 6 ILE HA H 1 4.383 0.001 . . . . . . . . . . 6326 1
29 . 1 1 6 6 ILE HB H 1 2.266 0.001 . . . . . . . . . . 6326 1
30 . 1 1 6 6 ILE HG21 H 1 1.139 0.000 . . . . . . . . . . 6326 1
31 . 1 1 6 6 ILE HG22 H 1 1.139 0.000 . . . . . . . . . . 6326 1
32 . 1 1 6 6 ILE HG23 H 1 1.139 0.000 . . . . . . . . . . 6326 1
33 . 1 1 6 6 ILE HG12 H 1 1.481 0.008 . . . . . . . . . . 6326 1
34 . 1 1 6 6 ILE HG13 H 1 1.367 0.000 . . . . . . . . . . 6326 1
35 . 1 1 6 6 ILE HD11 H 1 0.975 0.003 . . . . . . . . . . 6326 1
36 . 1 1 6 6 ILE HD12 H 1 0.975 0.003 . . . . . . . . . . 6326 1
37 . 1 1 6 6 ILE HD13 H 1 0.975 0.003 . . . . . . . . . . 6326 1
38 . 1 1 7 7 LEU H H 1 9.136 0.001 . . . . . . . . . . 6326 1
39 . 1 1 7 7 LEU HA H 1 4.766 0.002 . . . . . . . . . . 6326 1
40 . 1 1 7 7 LEU HB2 H 1 2.256 0.002 . . . . . . . . . . 6326 1
41 . 1 1 7 7 LEU HG H 1 1.457 0.002 . . . . . . . . . . 6326 1
42 . 1 1 7 7 LEU HD11 H 1 0.733 0.002 . . . . . . . . . . 6326 1
43 . 1 1 7 7 LEU HD12 H 1 0.733 0.002 . . . . . . . . . . 6326 1
44 . 1 1 7 7 LEU HD13 H 1 0.733 0.002 . . . . . . . . . . 6326 1
45 . 1 1 7 7 LEU HD21 H 1 0.361 0.001 . . . . . . . . . . 6326 1
46 . 1 1 7 7 LEU HD22 H 1 0.361 0.001 . . . . . . . . . . 6326 1
47 . 1 1 7 7 LEU HD23 H 1 0.361 0.001 . . . . . . . . . . 6326 1
48 . 1 1 8 8 PRO HA H 1 4.280 0.001 . . . . . . . . . . 6326 1
49 . 1 1 8 8 PRO HB2 H 1 2.346 0.002 . . . . . . . . . . 6326 1
50 . 1 1 8 8 PRO HB3 H 1 1.940 0.001 . . . . . . . . . . 6326 1
51 . 1 1 8 8 PRO HG2 H 1 2.113 0.001 . . . . . . . . . . 6326 1
52 . 1 1 8 8 PRO HG3 H 1 2.060 0.001 . . . . . . . . . . 6326 1
53 . 1 1 8 8 PRO HD2 H 1 4.198 0.002 . . . . . . . . . . 6326 1
54 . 1 1 8 8 PRO HD3 H 1 3.875 0.001 . . . . . . . . . . 6326 1
55 . 1 1 9 9 LYS H H 1 9.005 0.001 . . . . . . . . . . 6326 1
56 . 1 1 9 9 LYS HA H 1 4.021 0.002 . . . . . . . . . . 6326 1
57 . 1 1 9 9 LYS HB2 H 1 1.931 0.001 . . . . . . . . . . 6326 1
58 . 1 1 9 9 LYS HG2 H 1 1.815 0.002 . . . . . . . . . . 6326 1
59 . 1 1 9 9 LYS HD2 H 1 1.674 0.005 . . . . . . . . . . 6326 1
60 . 1 1 9 9 LYS HE2 H 1 2.967 0.002 . . . . . . . . . . 6326 1
61 . 1 1 10 10 CYS H H 1 7.324 0.000 . . . . . . . . . . 6326 1
62 . 1 1 10 10 CYS HA H 1 4.123 0.003 . . . . . . . . . . 6326 1
63 . 1 1 10 10 CYS HB2 H 1 3.666 0.002 . . . . . . . . . . 6326 1
64 . 1 1 10 10 CYS HB3 H 1 2.951 0.001 . . . . . . . . . . 6326 1
65 . 1 1 11 11 ALA HA H 1 4.128 0.000 . . . . . . . . . . 6326 1
66 . 1 1 11 11 ALA HB1 H 1 1.378 0.000 . . . . . . . . . . 6326 1
67 . 1 1 11 11 ALA HB2 H 1 1.378 0.000 . . . . . . . . . . 6326 1
68 . 1 1 11 11 ALA HB3 H 1 1.378 0.000 . . . . . . . . . . 6326 1
69 . 1 1 12 12 ALA H H 1 8.067 0.000 . . . . . . . . . . 6326 1
70 . 1 1 12 12 ALA HA H 1 4.040 0.000 . . . . . . . . . . 6326 1
71 . 1 1 12 12 ALA HB1 H 1 1.390 0.000 . . . . . . . . . . 6326 1
72 . 1 1 12 12 ALA HB2 H 1 1.390 0.000 . . . . . . . . . . 6326 1
73 . 1 1 12 12 ALA HB3 H 1 1.390 0.000 . . . . . . . . . . 6326 1
74 . 1 1 13 13 ALA H H 1 7.394 0.000 . . . . . . . . . . 6326 1
75 . 1 1 13 13 ALA HA H 1 4.152 0.000 . . . . . . . . . . 6326 1
76 . 1 1 13 13 ALA HB1 H 1 1.549 0.001 . . . . . . . . . . 6326 1
77 . 1 1 13 13 ALA HB2 H 1 1.549 0.001 . . . . . . . . . . 6326 1
78 . 1 1 13 13 ALA HB3 H 1 1.549 0.001 . . . . . . . . . . 6326 1
79 . 1 1 14 14 ALA H H 1 7.864 0.000 . . . . . . . . . . 6326 1
80 . 1 1 14 14 ALA HA H 1 3.667 0.001 . . . . . . . . . . 6326 1
81 . 1 1 14 14 ALA HB1 H 1 1.386 0.004 . . . . . . . . . . 6326 1
82 . 1 1 14 14 ALA HB2 H 1 1.386 0.004 . . . . . . . . . . 6326 1
83 . 1 1 14 14 ALA HB3 H 1 1.386 0.004 . . . . . . . . . . 6326 1
84 . 1 1 15 15 ASN H H 1 8.813 0.001 . . . . . . . . . . 6326 1
85 . 1 1 15 15 ASN HA H 1 4.914 0.002 . . . . . . . . . . 6326 1
86 . 1 1 15 15 ASN HB2 H 1 3.037 0.002 . . . . . . . . . . 6326 1
87 . 1 1 15 15 ASN HB3 H 1 2.534 0.002 . . . . . . . . . . 6326 1
88 . 1 1 15 15 ASN HD21 H 1 7.856 0.002 . . . . . . . . . . 6326 1
89 . 1 1 15 15 ASN HD22 H 1 7.093 0.000 . . . . . . . . . . 6326 1
90 . 1 1 16 16 VAL H H 1 8.905 0.000 . . . . . . . . . . 6326 1
91 . 1 1 16 16 VAL HA H 1 3.435 0.002 . . . . . . . . . . 6326 1
92 . 1 1 16 16 VAL HB H 1 2.014 0.001 . . . . . . . . . . 6326 1
93 . 1 1 16 16 VAL HG11 H 1 1.100 0.001 . . . . . . . . . . 6326 1
94 . 1 1 16 16 VAL HG12 H 1 1.100 0.001 . . . . . . . . . . 6326 1
95 . 1 1 16 16 VAL HG13 H 1 1.100 0.001 . . . . . . . . . . 6326 1
96 . 1 1 16 16 VAL HG21 H 1 0.986 0.002 . . . . . . . . . . 6326 1
97 . 1 1 16 16 VAL HG22 H 1 0.986 0.002 . . . . . . . . . . 6326 1
98 . 1 1 16 16 VAL HG23 H 1 0.986 0.002 . . . . . . . . . . 6326 1
99 . 1 1 17 17 ALA H H 1 8.589 0.001 . . . . . . . . . . 6326 1
100 . 1 1 17 17 ALA HA H 1 4.100 0.000 . . . . . . . . . . 6326 1
101 . 1 1 17 17 ALA HB1 H 1 1.466 0.001 . . . . . . . . . . 6326 1
102 . 1 1 17 17 ALA HB2 H 1 1.466 0.001 . . . . . . . . . . 6326 1
103 . 1 1 17 17 ALA HB3 H 1 1.466 0.001 . . . . . . . . . . 6326 1
104 . 1 1 18 18 ALA H H 1 7.999 0.001 . . . . . . . . . . 6326 1
105 . 1 1 18 18 ALA HA H 1 4.116 0.002 . . . . . . . . . . 6326 1
106 . 1 1 18 18 ALA HB1 H 1 1.459 0.000 . . . . . . . . . . 6326 1
107 . 1 1 18 18 ALA HB2 H 1 1.459 0.000 . . . . . . . . . . 6326 1
108 . 1 1 18 18 ALA HB3 H 1 1.459 0.000 . . . . . . . . . . 6326 1
109 . 1 1 19 19 HIS H H 1 7.792 0.001 . . . . . . . . . . 6326 1
110 . 1 1 19 19 HIS HA H 1 3.745 0.001 . . . . . . . . . . 6326 1
111 . 1 1 19 19 HIS HB2 H 1 3.011 0.001 . . . . . . . . . . 6326 1
112 . 1 1 19 19 HIS HB3 H 1 2.910 0.000 . . . . . . . . . . 6326 1
113 . 1 1 19 19 HIS HD2 H 1 6.785 0.002 . . . . . . . . . . 6326 1
114 . 1 1 19 19 HIS HE1 H 1 7.708 0.002 . . . . . . . . . . 6326 1
115 . 1 1 20 20 THR H H 1 8.009 0.002 . . . . . . . . . . 6326 1
116 . 1 1 20 20 THR HA H 1 3.583 0.003 . . . . . . . . . . 6326 1
117 . 1 1 20 20 THR HB H 1 4.209 0.001 . . . . . . . . . . 6326 1
118 . 1 1 20 20 THR HG21 H 1 1.265 0.000 . . . . . . . . . . 6326 1
119 . 1 1 20 20 THR HG22 H 1 1.265 0.000 . . . . . . . . . . 6326 1
120 . 1 1 20 20 THR HG23 H 1 1.265 0.000 . . . . . . . . . . 6326 1
121 . 1 1 21 21 THR H H 1 6.898 0.000 . . . . . . . . . . 6326 1
122 . 1 1 21 21 THR HA H 1 3.997 0.002 . . . . . . . . . . 6326 1
123 . 1 1 21 21 THR HB H 1 4.204 0.003 . . . . . . . . . . 6326 1
124 . 1 1 21 21 THR HG21 H 1 1.313 0.000 . . . . . . . . . . 6326 1
125 . 1 1 21 21 THR HG22 H 1 1.313 0.000 . . . . . . . . . . 6326 1
126 . 1 1 21 21 THR HG23 H 1 1.313 0.000 . . . . . . . . . . 6326 1
127 . 1 1 22 22 HIS H H 1 7.119 0.001 . . . . . . . . . . 6326 1
128 . 1 1 22 22 HIS HA H 1 4.885 0.001 . . . . . . . . . . 6326 1
129 . 1 1 22 22 HIS HB2 H 1 3.510 0.000 . . . . . . . . . . 6326 1
130 . 1 1 22 22 HIS HB3 H 1 2.712 0.000 . . . . . . . . . . 6326 1
131 . 1 1 22 22 HIS HD2 H 1 6.447 0.001 . . . . . . . . . . 6326 1
132 . 1 1 22 22 HIS HE1 H 1 7.903 0.001 . . . . . . . . . . 6326 1
133 . 1 1 23 23 CYS H H 1 6.798 0.002 . . . . . . . . . . 6326 1
134 . 1 1 23 23 CYS HA H 1 3.949 0.002 . . . . . . . . . . 6326 1
135 . 1 1 23 23 CYS HB2 H 1 2.393 0.003 . . . . . . . . . . 6326 1
136 . 1 1 23 23 CYS HB3 H 1 2.087 0.002 . . . . . . . . . . 6326 1
137 . 1 1 24 24 PHE H H 1 8.256 0.003 . . . . . . . . . . 6326 1
138 . 1 1 24 24 PHE HA H 1 4.928 0.003 . . . . . . . . . . 6326 1
139 . 1 1 24 24 PHE HB2 H 1 3.240 0.000 . . . . . . . . . . 6326 1
140 . 1 1 24 24 PHE HB3 H 1 3.089 0.002 . . . . . . . . . . 6326 1
141 . 1 1 24 24 PHE HD1 H 1 7.322 0.001 . . . . . . . . . . 6326 1
142 . 1 1 24 24 PHE HE1 H 1 7.383 0.002 . . . . . . . . . . 6326 1
143 . 1 1 25 25 LYS H H 1 8.108 0.001 . . . . . . . . . . 6326 1
144 . 1 1 25 25 LYS HA H 1 4.201 0.002 . . . . . . . . . . 6326 1
145 . 1 1 25 25 LYS HB2 H 1 1.690 0.000 . . . . . . . . . . 6326 1
146 . 1 1 25 25 LYS HG2 H 1 1.274 0.001 . . . . . . . . . . 6326 1
147 . 1 1 25 25 LYS HD2 H 1 1.817 0.000 . . . . . . . . . . 6326 1
148 . 1 1 25 25 LYS HE2 H 1 3.589 0.408 . . . . . . . . . . 6326 1
stop_
save_