data_6216
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6216
_Entry.Title
;
Solution structure of the third zinc finger domain of FOG-1
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2004-05-28
_Entry.Accession_date 2004-05-28
_Entry.Last_release_date 2005-02-08
_Entry.Original_release_date 2005-02-08
_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 R. Simpson . J.Y. . 6216
2 S. Lee . H.Y. . 6216
3 N. Bartle . . . 6216
4 J. Matthews . M. . 6216
5 J. Mackay . P. . 6216
6 M. Crossley . . . 6216
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6216
coupling_constants 1 6216
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 220 6216
'coupling constants' 31 6216
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 . . 2005-02-08 2004-05-28 original author . 6216
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1SRK 'BMRB Entry Tracking System' 6216
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6216
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 15234987
_Citation.Full_citation .
_Citation.Title
;
A classic zinc finger from friend of GATA mediates an interaction with the
coiled-coil of transforming acidic coiled-coil 3
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Chem.'
_Citation.Journal_name_full .
_Citation.Journal_volume 279
_Citation.Journal_issue 38
_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 39789
_Citation.Page_last 39797
_Citation.Year 2004
_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 R. Simpson . J. . 6216 1
2 S. Lee . H.Y. . 6216 1
3 N. Bartle . . . 6216 1
4 E. Sum . Y. . 6216 1
5 J. Visvader . E. . 6216 1
6 J. Matthews . M. . 6216 1
7 J. Mackay . P. . 6216 1
8 M. Crossley . . . 6216 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'classical zinc finger' 6216 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_ZFPM1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_ZFPM1
_Assembly.Entry_ID 6216
_Assembly.ID 1
_Assembly.Name 'Zinc finger protein ZFPM1'
_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 'other bound and free'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_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 6216 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 'Zinc finger protein ZFPM1' 1 $ZFPM1 . . . native . . . . . 6216 1
2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 6216 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 10 10 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6216 1
2 coordination single . 1 . 1 CYS 13 13 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6216 1
3 coordination single . 1 . 1 HIS 26 26 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6216 1
4 coordination single . 1 . 1 HIS 30 30 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6216 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 1SRK . . . . . . 6216 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'Zinc finger protein ZFPM1' abbreviation 6216 1
'Zinc finger protein ZFPM1' system 6216 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_ZFPM1
_Entity.Sf_category entity
_Entity.Sf_framecode ZFPM1
_Entity.Entry_ID 6216
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name ZFPM1
_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
;
GSSGKRPFVCRICLSAFTTK
ANCARHLKVHTDTLS
;
_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 35
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'other bound and free'
_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 yes PDB 1SRK . 'Solution Structure Of The Third Zinc Finger Domain Of Fog-1' . . . . . 100.00 35 100.00 100.00 9.06e-12 . . . . 6216 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
FOG-1 variant 6216 1
ZFPM1 abbreviation 6216 1
ZFPM1 common 6216 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 . GLY . 6216 1
2 . SER . 6216 1
3 . SER . 6216 1
4 . GLY . 6216 1
5 . LYS . 6216 1
6 . ARG . 6216 1
7 . PRO . 6216 1
8 . PHE . 6216 1
9 . VAL . 6216 1
10 . CYS . 6216 1
11 . ARG . 6216 1
12 . ILE . 6216 1
13 . CYS . 6216 1
14 . LEU . 6216 1
15 . SER . 6216 1
16 . ALA . 6216 1
17 . PHE . 6216 1
18 . THR . 6216 1
19 . THR . 6216 1
20 . LYS . 6216 1
21 . ALA . 6216 1
22 . ASN . 6216 1
23 . CYS . 6216 1
24 . ALA . 6216 1
25 . ARG . 6216 1
26 . HIS . 6216 1
27 . LEU . 6216 1
28 . LYS . 6216 1
29 . VAL . 6216 1
30 . HIS . 6216 1
31 . THR . 6216 1
32 . ASP . 6216 1
33 . THR . 6216 1
34 . LEU . 6216 1
35 . SER . 6216 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. GLY 1 1 6216 1
. SER 2 2 6216 1
. SER 3 3 6216 1
. GLY 4 4 6216 1
. LYS 5 5 6216 1
. ARG 6 6 6216 1
. PRO 7 7 6216 1
. PHE 8 8 6216 1
. VAL 9 9 6216 1
. CYS 10 10 6216 1
. ARG 11 11 6216 1
. ILE 12 12 6216 1
. CYS 13 13 6216 1
. LEU 14 14 6216 1
. SER 15 15 6216 1
. ALA 16 16 6216 1
. PHE 17 17 6216 1
. THR 18 18 6216 1
. THR 19 19 6216 1
. LYS 20 20 6216 1
. ALA 21 21 6216 1
. ASN 22 22 6216 1
. CYS 23 23 6216 1
. ALA 24 24 6216 1
. ARG 25 25 6216 1
. HIS 26 26 6216 1
. LEU 27 27 6216 1
. LYS 28 28 6216 1
. VAL 29 29 6216 1
. HIS 30 30 6216 1
. THR 31 31 6216 1
. ASP 32 32 6216 1
. THR 33 33 6216 1
. LEU 34 34 6216 1
. SER 35 35 6216 1
stop_
save_
save_ZN
_Entity.Sf_category entity
_Entity.Sf_framecode ZN
_Entity.Entry_ID 6216
_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 . 6216 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 6216
_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 $ZFPM1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6216 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 6216
_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 $ZFPM1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6216 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 6216
_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 2008-12-05
_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 Thu Jun 2 09:48:05 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=1/Zn/q+2 InChI InChI 1.02b 6216 ZN
PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 6216 ZN
[Zn++] SMILES CACTVS 3.341 6216 ZN
[Zn++] SMILES_CANONICAL CACTVS 3.341 6216 ZN
[Zn+2] SMILES ACDLabs 10.04 6216 ZN
[Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6216 ZN
[Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6216 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 6216 ZN
'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6216 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 . 6216 ZN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6216
_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 ZFPM1 . . . 1 $ZFPM1 . . 0.27 . . mM . . . . 6216 1
2 ZnSO4 . . . . . . . 1 . . mM . . . . 6216 1
3 TCEP . . . . . . . 2 . . mM . . . . 6216 1
4 H2O . . . . . . . 95 . . % . . . . 6216 1
5 D2O . . . . . . . 5 . . % . . . . 6216 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 6216
_Sample.ID 2
_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 ZFPM1 [U-15N] . . 1 $ZFPM1 . . 0.245 . . mM . . . . 6216 2
2 ZnSO4 . . . . . . . 1 . . mM . . . . 6216 2
3 TCEP . . . . . . . 2 . . mM . . . . 6216 2
4 H2O . . . . . . . 95 . . % . . . . 6216 2
5 D2O . . . . . . . 5 . . % . . . . 6216 2
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 6216
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0 . mM 6216 1
pH 5.6 . pH 6216 1
pressure 1 . atm 6216 1
temperature 275 . K 6216 1
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 6216
_Software.ID 1
_Software.Name xwinnmr
_Software.Version 2.6
_Software.Details Bruker
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 6216 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 6216
_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' 6216 2
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 6216
_Software.ID 3
_Software.Name DYANA
_Software.Version 1.5
_Software.Details 'Guntert et al'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 6216 3
stop_
save_
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 6216
_Software.ID 4
_Software.Name ARIA
_Software.Version 1.2
_Software.Details 'Linge et al'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 6216 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 6216
_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 6216
_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 . . . 6216 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 6216
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6216 1
2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6216 1
3 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6216 1
4 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6216 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 6216
_NMR_spec_expt.ID 1
_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_
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 6216
_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 6216
_NMR_spec_expt.ID 3
_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_4
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4
_NMR_spec_expt.Entry_ID 6216
_NMR_spec_expt.ID 4
_NMR_spec_expt.Name HNHA
_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 6216
_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 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6216 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 6216
_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 . 6216 1
. . 2 $sample_2 . 6216 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 SER H H 1 8.851 0.000 . 1 . . . . . . . . 6216 1
2 . 1 1 2 2 SER HA H 1 4.554 0.001 . 1 . . . . . . . . 6216 1
3 . 1 1 2 2 SER HB2 H 1 3.906 0.002 . 1 . . . . . . . . 6216 1
4 . 1 1 2 2 SER HB3 H 1 3.853 0.001 . 1 . . . . . . . . 6216 1
5 . 1 1 3 3 SER H H 1 8.717 0.001 . 1 . . . . . . . . 6216 1
6 . 1 1 3 3 SER HA H 1 4.497 0.002 . 1 . . . . . . . . 6216 1
7 . 1 1 3 3 SER HB2 H 1 3.909 0.003 . 1 . . . . . . . . 6216 1
8 . 1 1 3 3 SER HB3 H 1 3.880 0.001 . 1 . . . . . . . . 6216 1
9 . 1 1 4 4 GLY H H 1 8.574 0.001 . 1 . . . . . . . . 6216 1
10 . 1 1 4 4 GLY HA2 H 1 3.932 0.000 . 2 . . . . . . . . 6216 1
11 . 1 1 5 5 LYS H H 1 8.314 0.001 . 1 . . . . . . . . 6216 1
12 . 1 1 5 5 LYS HA H 1 4.209 0.003 . 1 . . . . . . . . 6216 1
13 . 1 1 5 5 LYS HB2 H 1 1.737 0.000 . 1 . . . . . . . . 6216 1
14 . 1 1 5 5 LYS HB3 H 1 1.665 0.001 . 1 . . . . . . . . 6216 1
15 . 1 1 5 5 LYS HG2 H 1 1.360 0.000 . 2 . . . . . . . . 6216 1
16 . 1 1 5 5 LYS HD2 H 1 1.446 0.000 . 2 . . . . . . . . 6216 1
17 . 1 1 6 6 ARG H H 1 8.438 0.001 . 1 . . . . . . . . 6216 1
18 . 1 1 6 6 ARG HA H 1 4.531 0.003 . 1 . . . . . . . . 6216 1
19 . 1 1 6 6 ARG HB2 H 1 1.520 0.002 . 1 . . . . . . . . 6216 1
20 . 1 1 6 6 ARG HB3 H 1 1.460 0.004 . 1 . . . . . . . . 6216 1
21 . 1 1 6 6 ARG HG2 H 1 1.335 0.003 . 1 . . . . . . . . 6216 1
22 . 1 1 6 6 ARG HG3 H 1 1.286 0.001 . 1 . . . . . . . . 6216 1
23 . 1 1 6 6 ARG HD2 H 1 2.992 0.005 . 2 . . . . . . . . 6216 1
24 . 1 1 6 6 ARG HE H 1 7.091 0.001 . 1 . . . . . . . . 6216 1
25 . 1 1 7 7 PRO HA H 1 4.268 0.002 . 1 . . . . . . . . 6216 1
26 . 1 1 7 7 PRO HB2 H 1 1.970 0.003 . 1 . . . . . . . . 6216 1
27 . 1 1 7 7 PRO HB3 H 1 1.120 0.001 . 1 . . . . . . . . 6216 1
28 . 1 1 7 7 PRO HG2 H 1 1.711 0.003 . 1 . . . . . . . . 6216 1
29 . 1 1 7 7 PRO HG3 H 1 1.532 0.003 . 1 . . . . . . . . 6216 1
30 . 1 1 7 7 PRO HD2 H 1 3.615 0.003 . 1 . . . . . . . . 6216 1
31 . 1 1 7 7 PRO HD3 H 1 3.566 0.007 . 1 . . . . . . . . 6216 1
32 . 1 1 8 8 PHE H H 1 7.901 0.002 . 1 . . . . . . . . 6216 1
33 . 1 1 8 8 PHE HA H 1 4.664 0.004 . 1 . . . . . . . . 6216 1
34 . 1 1 8 8 PHE HB2 H 1 3.021 0.001 . 1 . . . . . . . . 6216 1
35 . 1 1 8 8 PHE HB3 H 1 2.737 0.007 . 1 . . . . . . . . 6216 1
36 . 1 1 8 8 PHE HZ H 1 7.389 0.000 . 1 . . . . . . . . 6216 1
37 . 1 1 8 8 PHE HD1 H 1 7.145 0.002 . 3 . . . . . . . . 6216 1
38 . 1 1 8 8 PHE HE1 H 1 7.419 0.003 . 3 . . . . . . . . 6216 1
39 . 1 1 9 9 VAL H H 1 8.644 0.001 . 1 . . . . . . . . 6216 1
40 . 1 1 9 9 VAL HA H 1 4.618 0.002 . 1 . . . . . . . . 6216 1
41 . 1 1 9 9 VAL HB H 1 1.854 0.002 . 1 . . . . . . . . 6216 1
42 . 1 1 9 9 VAL HG11 H 1 0.819 0.003 . 1 . . . . . . . . 6216 1
43 . 1 1 9 9 VAL HG12 H 1 0.819 0.003 . 1 . . . . . . . . 6216 1
44 . 1 1 9 9 VAL HG13 H 1 0.819 0.003 . 1 . . . . . . . . 6216 1
45 . 1 1 9 9 VAL HG21 H 1 0.758 0.002 . 1 . . . . . . . . 6216 1
46 . 1 1 9 9 VAL HG22 H 1 0.758 0.002 . 1 . . . . . . . . 6216 1
47 . 1 1 9 9 VAL HG23 H 1 0.758 0.002 . 1 . . . . . . . . 6216 1
48 . 1 1 10 10 CYS H H 1 9.404 0.001 . 1 . . . . . . . . 6216 1
49 . 1 1 10 10 CYS HA H 1 4.356 0.003 . 1 . . . . . . . . 6216 1
50 . 1 1 10 10 CYS HB2 H 1 3.424 0.002 . 1 . . . . . . . . 6216 1
51 . 1 1 10 10 CYS HB3 H 1 3.041 0.002 . 1 . . . . . . . . 6216 1
52 . 1 1 11 11 ARG H H 1 9.068 0.001 . 1 . . . . . . . . 6216 1
53 . 1 1 11 11 ARG HA H 1 4.209 0.003 . 1 . . . . . . . . 6216 1
54 . 1 1 11 11 ARG HB2 H 1 1.942 0.002 . 2 . . . . . . . . 6216 1
55 . 1 1 11 11 ARG HG2 H 1 1.756 0.004 . 1 . . . . . . . . 6216 1
56 . 1 1 11 11 ARG HG3 H 1 1.653 0.003 . 1 . . . . . . . . 6216 1
57 . 1 1 11 11 ARG HD2 H 1 3.232 0.004 . 2 . . . . . . . . 6216 1
58 . 1 1 11 11 ARG HE H 1 7.390 0.002 . 1 . . . . . . . . 6216 1
59 . 1 1 12 12 ILE H H 1 8.834 0.001 . 1 . . . . . . . . 6216 1
60 . 1 1 12 12 ILE HA H 1 3.865 0.003 . 1 . . . . . . . . 6216 1
61 . 1 1 12 12 ILE HB H 1 1.160 0.006 . 1 . . . . . . . . 6216 1
62 . 1 1 12 12 ILE HG21 H 1 0.280 0.004 . 1 . . . . . . . . 6216 1
63 . 1 1 12 12 ILE HG22 H 1 0.280 0.004 . 1 . . . . . . . . 6216 1
64 . 1 1 12 12 ILE HG23 H 1 0.280 0.004 . 1 . . . . . . . . 6216 1
65 . 1 1 12 12 ILE HG12 H 1 1.341 0.001 . 1 . . . . . . . . 6216 1
66 . 1 1 12 12 ILE HG13 H 1 1.068 0.002 . 1 . . . . . . . . 6216 1
67 . 1 1 12 12 ILE HD11 H 1 0.681 0.004 . 1 . . . . . . . . 6216 1
68 . 1 1 12 12 ILE HD12 H 1 0.681 0.004 . 1 . . . . . . . . 6216 1
69 . 1 1 12 12 ILE HD13 H 1 0.681 0.004 . 1 . . . . . . . . 6216 1
70 . 1 1 13 13 CYS H H 1 8.394 0.002 . 1 . . . . . . . . 6216 1
71 . 1 1 13 13 CYS HA H 1 5.130 0.002 . 1 . . . . . . . . 6216 1
72 . 1 1 13 13 CYS HB2 H 1 3.518 0.002 . 1 . . . . . . . . 6216 1
73 . 1 1 13 13 CYS HB3 H 1 2.836 0.003 . 1 . . . . . . . . 6216 1
74 . 1 1 14 14 LEU H H 1 8.267 0.001 . 1 . . . . . . . . 6216 1
75 . 1 1 14 14 LEU HA H 1 4.230 0.003 . 1 . . . . . . . . 6216 1
76 . 1 1 14 14 LEU HB2 H 1 2.219 0.005 . 1 . . . . . . . . 6216 1
77 . 1 1 14 14 LEU HB3 H 1 1.617 0.005 . 1 . . . . . . . . 6216 1
78 . 1 1 14 14 LEU HG H 1 1.394 0.005 . 1 . . . . . . . . 6216 1
79 . 1 1 14 14 LEU HD11 H 1 0.874 0.002 . 1 . . . . . . . . 6216 1
80 . 1 1 14 14 LEU HD12 H 1 0.874 0.002 . 1 . . . . . . . . 6216 1
81 . 1 1 14 14 LEU HD13 H 1 0.874 0.002 . 1 . . . . . . . . 6216 1
82 . 1 1 14 14 LEU HD21 H 1 0.819 0.003 . 1 . . . . . . . . 6216 1
83 . 1 1 14 14 LEU HD22 H 1 0.819 0.003 . 1 . . . . . . . . 6216 1
84 . 1 1 14 14 LEU HD23 H 1 0.819 0.003 . 1 . . . . . . . . 6216 1
85 . 1 1 15 15 SER H H 1 8.317 0.001 . 1 . . . . . . . . 6216 1
86 . 1 1 15 15 SER HA H 1 4.232 0.001 . 1 . . . . . . . . 6216 1
87 . 1 1 15 15 SER HB2 H 1 3.502 0.003 . 1 . . . . . . . . 6216 1
88 . 1 1 15 15 SER HB3 H 1 3.409 0.002 . 1 . . . . . . . . 6216 1
89 . 1 1 16 16 ALA H H 1 8.238 0.001 . 1 . . . . . . . . 6216 1
90 . 1 1 16 16 ALA HA H 1 5.113 0.003 . 1 . . . . . . . . 6216 1
91 . 1 1 16 16 ALA HB1 H 1 1.270 0.001 . 1 . . . . . . . . 6216 1
92 . 1 1 16 16 ALA HB2 H 1 1.270 0.001 . 1 . . . . . . . . 6216 1
93 . 1 1 16 16 ALA HB3 H 1 1.270 0.001 . 1 . . . . . . . . 6216 1
94 . 1 1 17 17 PHE H H 1 9.061 0.001 . 1 . . . . . . . . 6216 1
95 . 1 1 17 17 PHE HA H 1 4.774 0.003 . 1 . . . . . . . . 6216 1
96 . 1 1 17 17 PHE HB2 H 1 3.383 0.004 . 1 . . . . . . . . 6216 1
97 . 1 1 17 17 PHE HB3 H 1 2.851 0.005 . 1 . . . . . . . . 6216 1
98 . 1 1 17 17 PHE HZ H 1 6.177 0.004 . 1 . . . . . . . . 6216 1
99 . 1 1 17 17 PHE HD1 H 1 7.294 0.002 . 3 . . . . . . . . 6216 1
100 . 1 1 17 17 PHE HE1 H 1 6.860 0.004 . 3 . . . . . . . . 6216 1
101 . 1 1 18 18 THR H H 1 9.432 0.001 . 1 . . . . . . . . 6216 1
102 . 1 1 18 18 THR HA H 1 4.523 0.002 . 1 . . . . . . . . 6216 1
103 . 1 1 18 18 THR HB H 1 4.518 0.007 . 1 . . . . . . . . 6216 1
104 . 1 1 18 18 THR HG21 H 1 1.438 0.003 . 1 . . . . . . . . 6216 1
105 . 1 1 18 18 THR HG22 H 1 1.438 0.003 . 1 . . . . . . . . 6216 1
106 . 1 1 18 18 THR HG23 H 1 1.438 0.003 . 1 . . . . . . . . 6216 1
107 . 1 1 19 19 THR H H 1 7.222 0.001 . 1 . . . . . . . . 6216 1
108 . 1 1 19 19 THR HA H 1 4.714 0.001 . 1 . . . . . . . . 6216 1
109 . 1 1 19 19 THR HB H 1 4.419 0.001 . 1 . . . . . . . . 6216 1
110 . 1 1 19 19 THR HG21 H 1 1.251 0.000 . 1 . . . . . . . . 6216 1
111 . 1 1 19 19 THR HG22 H 1 1.251 0.000 . 1 . . . . . . . . 6216 1
112 . 1 1 19 19 THR HG23 H 1 1.251 0.000 . 1 . . . . . . . . 6216 1
113 . 1 1 19 19 THR HG1 H 1 5.509 0.002 . 1 . . . . . . . . 6216 1
114 . 1 1 20 20 LYS H H 1 8.195 0.001 . 1 . . . . . . . . 6216 1
115 . 1 1 20 20 LYS HA H 1 3.060 0.002 . 1 . . . . . . . . 6216 1
116 . 1 1 20 20 LYS HB2 H 1 1.395 0.004 . 1 . . . . . . . . 6216 1
117 . 1 1 20 20 LYS HB3 H 1 1.170 0.003 . 1 . . . . . . . . 6216 1
118 . 1 1 20 20 LYS HG2 H 1 1.093 0.002 . 1 . . . . . . . . 6216 1
119 . 1 1 20 20 LYS HD2 H 1 1.596 0.002 . 1 . . . . . . . . 6216 1
120 . 1 1 20 20 LYS HE2 H 1 2.962 0.001 . 2 . . . . . . . . 6216 1
121 . 1 1 20 20 LYS HZ1 H 1 7.673 0.001 . 1 . . . . . . . . 6216 1
122 . 1 1 20 20 LYS HZ2 H 1 7.673 0.001 . 1 . . . . . . . . 6216 1
123 . 1 1 20 20 LYS HZ3 H 1 7.673 0.001 . 1 . . . . . . . . 6216 1
124 . 1 1 21 21 ALA H H 1 8.558 0.001 . 1 . . . . . . . . 6216 1
125 . 1 1 21 21 ALA HA H 1 4.057 0.002 . 1 . . . . . . . . 6216 1
126 . 1 1 21 21 ALA HB1 H 1 1.302 0.002 . 1 . . . . . . . . 6216 1
127 . 1 1 21 21 ALA HB2 H 1 1.302 0.002 . 1 . . . . . . . . 6216 1
128 . 1 1 21 21 ALA HB3 H 1 1.302 0.002 . 1 . . . . . . . . 6216 1
129 . 1 1 22 22 ASN H H 1 8.062 0.001 . 1 . . . . . . . . 6216 1
130 . 1 1 22 22 ASN HA H 1 4.418 0.002 . 1 . . . . . . . . 6216 1
131 . 1 1 22 22 ASN HB2 H 1 2.912 0.002 . 1 . . . . . . . . 6216 1
132 . 1 1 22 22 ASN HB3 H 1 2.884 0.000 . 1 . . . . . . . . 6216 1
133 . 1 1 22 22 ASN HD21 H 1 7.520 0.001 . 1 . . . . . . . . 6216 1
134 . 1 1 22 22 ASN HD22 H 1 7.221 0.001 . 1 . . . . . . . . 6216 1
135 . 1 1 23 23 CYS H H 1 7.586 0.001 . 1 . . . . . . . . 6216 1
136 . 1 1 23 23 CYS HA H 1 3.020 0.004 . 1 . . . . . . . . 6216 1
137 . 1 1 23 23 CYS HB2 H 1 3.123 0.001 . 1 . . . . . . . . 6216 1
138 . 1 1 23 23 CYS HB3 H 1 2.542 0.001 . 1 . . . . . . . . 6216 1
139 . 1 1 23 23 CYS HG H 1 1.879 0.000 . 1 . . . . . . . . 6216 1
140 . 1 1 24 24 ALA H H 1 8.449 0.002 . 1 . . . . . . . . 6216 1
141 . 1 1 24 24 ALA HA H 1 4.058 0.003 . 1 . . . . . . . . 6216 1
142 . 1 1 24 24 ALA HB1 H 1 1.392 0.001 . 1 . . . . . . . . 6216 1
143 . 1 1 24 24 ALA HB2 H 1 1.392 0.001 . 1 . . . . . . . . 6216 1
144 . 1 1 24 24 ALA HB3 H 1 1.392 0.001 . 1 . . . . . . . . 6216 1
145 . 1 1 25 25 ARG H H 1 7.840 0.001 . 1 . . . . . . . . 6216 1
146 . 1 1 25 25 ARG HA H 1 3.966 0.004 . 1 . . . . . . . . 6216 1
147 . 1 1 25 25 ARG HB2 H 1 1.838 0.003 . 1 . . . . . . . . 6216 1
148 . 1 1 25 25 ARG HB3 H 1 1.775 0.006 . 1 . . . . . . . . 6216 1
149 . 1 1 25 25 ARG HG2 H 1 1.687 0.002 . 1 . . . . . . . . 6216 1
150 . 1 1 25 25 ARG HG3 H 1 1.564 0.002 . 1 . . . . . . . . 6216 1
151 . 1 1 25 25 ARG HD2 H 1 3.204 0.003 . 2 . . . . . . . . 6216 1
152 . 1 1 25 25 ARG HE H 1 7.292 0.003 . 1 . . . . . . . . 6216 1
153 . 1 1 26 26 HIS H H 1 7.277 0.002 . 1 . . . . . . . . 6216 1
154 . 1 1 26 26 HIS HA H 1 4.155 0.002 . 1 . . . . . . . . 6216 1
155 . 1 1 26 26 HIS HB2 H 1 2.928 0.004 . 1 . . . . . . . . 6216 1
156 . 1 1 26 26 HIS HB3 H 1 2.664 0.002 . 1 . . . . . . . . 6216 1
157 . 1 1 26 26 HIS HD2 H 1 6.985 0.001 . 1 . . . . . . . . 6216 1
158 . 1 1 26 26 HIS HE1 H 1 7.994 0.001 . 1 . . . . . . . . 6216 1
159 . 1 1 27 27 LEU H H 1 8.191 0.001 . 1 . . . . . . . . 6216 1
160 . 1 1 27 27 LEU HA H 1 3.867 0.001 . 1 . . . . . . . . 6216 1
161 . 1 1 27 27 LEU HB2 H 1 1.941 0.003 . 1 . . . . . . . . 6216 1
162 . 1 1 27 27 LEU HB3 H 1 1.761 0.003 . 1 . . . . . . . . 6216 1
163 . 1 1 27 27 LEU HG H 1 2.003 0.001 . 1 . . . . . . . . 6216 1
164 . 1 1 27 27 LEU HD11 H 1 1.158 0.004 . 2 . . . . . . . . 6216 1
165 . 1 1 27 27 LEU HD12 H 1 1.158 0.004 . 2 . . . . . . . . 6216 1
166 . 1 1 27 27 LEU HD13 H 1 1.158 0.004 . 2 . . . . . . . . 6216 1
167 . 1 1 28 28 LYS H H 1 7.035 0.002 . 1 . . . . . . . . 6216 1
168 . 1 1 28 28 LYS HA H 1 4.086 0.003 . 1 . . . . . . . . 6216 1
169 . 1 1 28 28 LYS HB2 H 1 1.893 0.004 . 1 . . . . . . . . 6216 1
170 . 1 1 28 28 LYS HB3 H 1 1.767 0.002 . 1 . . . . . . . . 6216 1
171 . 1 1 28 28 LYS HG2 H 1 1.581 0.004 . 1 . . . . . . . . 6216 1
172 . 1 1 28 28 LYS HG3 H 1 1.472 0.005 . 1 . . . . . . . . 6216 1
173 . 1 1 28 28 LYS HD2 H 1 1.678 0.001 . 2 . . . . . . . . 6216 1
174 . 1 1 28 28 LYS HE2 H 1 2.981 0.003 . 2 . . . . . . . . 6216 1
175 . 1 1 28 28 LYS HZ1 H 1 7.664 0.001 . 1 . . . . . . . . 6216 1
176 . 1 1 28 28 LYS HZ2 H 1 7.664 0.001 . 1 . . . . . . . . 6216 1
177 . 1 1 28 28 LYS HZ3 H 1 7.664 0.001 . 1 . . . . . . . . 6216 1
178 . 1 1 29 29 VAL H H 1 8.007 0.002 . 1 . . . . . . . . 6216 1
179 . 1 1 29 29 VAL HA H 1 3.897 0.004 . 1 . . . . . . . . 6216 1
180 . 1 1 29 29 VAL HB H 1 1.964 0.002 . 1 . . . . . . . . 6216 1
181 . 1 1 29 29 VAL HG11 H 1 0.681 0.002 . 1 . . . . . . . . 6216 1
182 . 1 1 29 29 VAL HG12 H 1 0.681 0.002 . 1 . . . . . . . . 6216 1
183 . 1 1 29 29 VAL HG13 H 1 0.681 0.002 . 1 . . . . . . . . 6216 1
184 . 1 1 29 29 VAL HG21 H 1 0.540 0.002 . 1 . . . . . . . . 6216 1
185 . 1 1 29 29 VAL HG22 H 1 0.540 0.002 . 1 . . . . . . . . 6216 1
186 . 1 1 29 29 VAL HG23 H 1 0.540 0.002 . 1 . . . . . . . . 6216 1
187 . 1 1 30 30 HIS H H 1 7.373 0.002 . 1 . . . . . . . . 6216 1
188 . 1 1 30 30 HIS HA H 1 4.791 0.003 . 1 . . . . . . . . 6216 1
189 . 1 1 30 30 HIS HB2 H 1 3.335 0.003 . 1 . . . . . . . . 6216 1
190 . 1 1 30 30 HIS HB3 H 1 3.244 0.002 . 1 . . . . . . . . 6216 1
191 . 1 1 30 30 HIS HD2 H 1 6.830 0.003 . 1 . . . . . . . . 6216 1
192 . 1 1 30 30 HIS HE1 H 1 8.132 0.001 . 1 . . . . . . . . 6216 1
193 . 1 1 31 31 THR H H 1 7.980 0.001 . 1 . . . . . . . . 6216 1
194 . 1 1 31 31 THR HA H 1 4.313 0.005 . 1 . . . . . . . . 6216 1
195 . 1 1 31 31 THR HB H 1 4.307 0.005 . 1 . . . . . . . . 6216 1
196 . 1 1 31 31 THR HG21 H 1 1.224 0.002 . 1 . . . . . . . . 6216 1
197 . 1 1 31 31 THR HG22 H 1 1.224 0.002 . 1 . . . . . . . . 6216 1
198 . 1 1 31 31 THR HG23 H 1 1.224 0.002 . 1 . . . . . . . . 6216 1
199 . 1 1 32 32 ASP H H 1 8.587 0.001 . 1 . . . . . . . . 6216 1
200 . 1 1 32 32 ASP HA H 1 4.676 0.000 . 1 . . . . . . . . 6216 1
201 . 1 1 32 32 ASP HB2 H 1 2.718 0.002 . 2 . . . . . . . . 6216 1
202 . 1 1 33 33 THR H H 1 8.098 0.001 . 1 . . . . . . . . 6216 1
203 . 1 1 33 33 THR HA H 1 4.344 0.002 . 1 . . . . . . . . 6216 1
204 . 1 1 33 33 THR HB H 1 4.260 0.001 . 1 . . . . . . . . 6216 1
205 . 1 1 33 33 THR HG21 H 1 1.224 0.001 . 1 . . . . . . . . 6216 1
206 . 1 1 33 33 THR HG22 H 1 1.224 0.001 . 1 . . . . . . . . 6216 1
207 . 1 1 33 33 THR HG23 H 1 1.224 0.001 . 1 . . . . . . . . 6216 1
208 . 1 1 34 34 LEU H H 1 8.414 0.000 . 1 . . . . . . . . 6216 1
209 . 1 1 34 34 LEU HA H 1 4.436 0.003 . 1 . . . . . . . . 6216 1
210 . 1 1 34 34 LEU HB2 H 1 1.653 0.003 . 2 . . . . . . . . 6216 1
211 . 1 1 34 34 LEU HG H 1 1.714 0.004 . 1 . . . . . . . . 6216 1
212 . 1 1 34 34 LEU HD11 H 1 0.934 0.002 . 1 . . . . . . . . 6216 1
213 . 1 1 34 34 LEU HD12 H 1 0.934 0.002 . 1 . . . . . . . . 6216 1
214 . 1 1 34 34 LEU HD13 H 1 0.934 0.002 . 1 . . . . . . . . 6216 1
215 . 1 1 34 34 LEU HD21 H 1 0.873 0.003 . 1 . . . . . . . . 6216 1
216 . 1 1 34 34 LEU HD22 H 1 0.873 0.003 . 1 . . . . . . . . 6216 1
217 . 1 1 34 34 LEU HD23 H 1 0.873 0.003 . 1 . . . . . . . . 6216 1
218 . 1 1 35 35 SER H H 1 8.023 0.001 . 1 . . . . . . . . 6216 1
219 . 1 1 35 35 SER HA H 1 4.260 0.004 . 1 . . . . . . . . 6216 1
220 . 1 1 35 35 SER HB2 H 1 3.839 0.003 . 2 . . . . . . . . 6216 1
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constants_set_1
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode coupling_constants_set_1
_Coupling_constant_list.Entry_ID 6216
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $sample_cond_1
_Coupling_constant_list.Spectrometer_frequency_1H 600
_Coupling_constant_list.Details .
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
. . 1 $sample_1 . 6216 1
. . 2 $sample_2 . 6216 1
stop_
loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 1 1 3 3 SER H . . . . 1 1 3 3 SER HA . . . 7.9 . . . . . . . . . . . . . . 6216 1
2 3JHNHA . 1 1 5 5 LYS H . . . . 1 1 5 5 LYS HA . . . 7.5 . . . . . . . . . . . . . . 6216 1
3 3JHNHA . 1 1 6 6 ARG H . . . . 1 1 6 6 ARG HA . . . 10.4 . . . . . . . . . . . . . . 6216 1
4 3JHNHA . 1 1 8 8 PHE H . . . . 1 1 8 8 PHE HA . . . 10.1 . . . . . . . . . . . . . . 6216 1
5 3JHNHA . 1 1 9 9 VAL H . . . . 1 1 9 9 VAL HA . . . 9.7 . . . . . . . . . . . . . . 6216 1
6 3JHNHA . 1 1 10 10 CYS H . . . . 1 1 10 10 CYS HA . . . 5.4 . . . . . . . . . . . . . . 6216 1
7 3JHNHA . 1 1 11 11 ARG H . . . . 1 1 11 11 ARG HA . . . 3.8 . . . . . . . . . . . . . . 6216 1
8 3JHNHA . 1 1 12 12 ILE H . . . . 1 1 12 12 ILE HA . . . 9.8 . . . . . . . . . . . . . . 6216 1
9 3JHNHA . 1 1 13 13 CYS H . . . . 1 1 13 13 CYS HA . . . 11.0 . . . . . . . . . . . . . . 6216 1
10 3JHNHA . 1 1 14 14 LEU H . . . . 1 1 14 14 LEU HA . . . 8.9 . . . . . . . . . . . . . . 6216 1
11 3JHNHA . 1 1 15 15 SER H . . . . 1 1 15 15 SER HA . . . 6.6 . . . . . . . . . . . . . . 6216 1
12 3JHNHA . 1 1 16 16 ALA H . . . . 1 1 16 16 ALA HA . . . 10.1 . . . . . . . . . . . . . . 6216 1
13 3JHNHA . 1 1 17 17 PHE H . . . . 1 1 17 17 PHE HA . . . 11.2 . . . . . . . . . . . . . . 6216 1
14 3JHNHA . 1 1 18 18 THR H . . . . 1 1 18 18 THR HA . . . 6.0 . . . . . . . . . . . . . . 6216 1
15 3JHNHA . 1 1 19 19 THR H . . . . 1 1 19 19 THR HA . . . 10.2 . . . . . . . . . . . . . . 6216 1
16 3JHNHA . 1 1 20 20 LYS H . . . . 1 1 20 20 LYS HA . . . 5.9 . . . . . . . . . . . . . . 6216 1
17 3JHNHA . 1 1 21 21 ALA H . . . . 1 1 21 21 ALA HA . . . 3.4 . . . . . . . . . . . . . . 6216 1
18 3JHNHA . 1 1 22 22 ASN H . . . . 1 1 22 22 ASN HA . . . 6.1 . . . . . . . . . . . . . . 6216 1
19 3JHNHA . 1 1 23 23 CYS H . . . . 1 1 23 23 CYS HA . . . 5.3 . . . . . . . . . . . . . . 6216 1
20 3JHNHA . 1 1 24 24 ALA H . . . . 1 1 24 24 ALA HA . . . 4.9 . . . . . . . . . . . . . . 6216 1
21 3JHNHA . 1 1 25 25 ARG H . . . . 1 1 25 25 ARG HA . . . 5.1 . . . . . . . . . . . . . . 6216 1
22 3JHNHA . 1 1 26 26 HIS H . . . . 1 1 26 26 HIS HA . . . 6.5 . . . . . . . . . . . . . . 6216 1
23 3JHNHA . 1 1 27 27 LEU H . . . . 1 1 27 27 LEU HA . . . 2.3 . . . . . . . . . . . . . . 6216 1
24 3JHNHA . 1 1 28 28 LYS H . . . . 1 1 28 28 LYS HA . . . 4.8 . . . . . . . . . . . . . . 6216 1
25 3JHNHA . 1 1 29 29 VAL H . . . . 1 1 29 29 VAL HA . . . 6.0 . . . . . . . . . . . . . . 6216 1
26 3JHNHA . 1 1 30 30 HIS H . . . . 1 1 30 30 HIS HA . . . 8.9 . . . . . . . . . . . . . . 6216 1
27 3JHNHA . 1 1 31 31 THR H . . . . 1 1 31 31 THR HA . . . 7.8 . . . . . . . . . . . . . . 6216 1
28 3JHNHA . 1 1 32 32 ASP H . . . . 1 1 32 32 ASP HA . . . 7.3 . . . . . . . . . . . . . . 6216 1
29 3JHNHA . 1 1 33 33 THR H . . . . 1 1 33 33 THR HA . . . 8.8 . . . . . . . . . . . . . . 6216 1
30 3JHNHA . 1 1 34 34 LEU H . . . . 1 1 34 34 LEU HA . . . 8.3 . . . . . . . . . . . . . . 6216 1
31 3JHNHA . 1 1 35 35 SER H . . . . 1 1 35 35 SER HA . . . 8.8 . . . . . . . . . . . . . . 6216 1
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