data_5926
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5926
_Entry.Title
;
Residual Dipolar Couplings of rubredoxin
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-08-29
_Entry.Accession_date 2003-08-29
_Entry.Last_release_date 2003-08-29
_Entry.Original_release_date 2003-08-29
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.2.6
_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.ORCID
_Entry_author.Entry_ID
1 F. Tian . . . . 5926
2 H. Valafar . . . . 5926
3 J. Prestegard . H. . . 5926
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
RDCs 2 5926
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'residual dipolar couplings' 419 5926
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2003-10-06 . original author 'original release' 5926
1 . . 2003-12-18 . update author 'update PDB ID (1RWD)' 5926
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5926
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 11716736
_Citation.Full_citation .
_Citation.Title
;
A Dipolar Coupling Based Strategy for Simultaneous Resonance Assignment and
Structure Determination of Protein Backbones
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Am. Chem. Soc.'
_Citation.Journal_name_full .
_Citation.Journal_volume 123
_Citation.Journal_issue 47
_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 11791
_Citation.Page_last 11796
_Citation.Year 2001
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 F. Tian . . . . 5926 1
2 H. Valafar . . . . 5926 1
3 J. Prestegard . H. . . 5926 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'residual dipolar couplings' 5926 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_rubredoxin
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_rubredoxin
_Assembly.Entry_ID 5926
_Assembly.ID 1
_Assembly.Name Rubredoxin
_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 .
_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 5926 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 Rubredoxin 1 $Rubredoxin . . . native . . . . . 5926 1
2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 5926 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 . . . . . . . . . . 5926 1
2 coordination single . 1 . 1 CYS 8 8 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5926 1
3 coordination single . 1 . 1 CYS 38 38 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5926 1
4 coordination single . 1 . 1 CYS 41 41 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5926 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 1M2Y . . . . . 'The structure was produced with an incorrect sign for CN.' 5926 1
yes PDB 1RWD . . . . . 'This is the correct one that should be used.' 5926 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
Rubredoxin system 5926 1
rubredoxin abbreviation 5926 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Rubredoxin
_Entity.Sf_category entity
_Entity.Sf_framecode Rubredoxin
_Entity.Entry_ID 5926
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Rubredoxin
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
AKYVCKICGYIYDEDAGDPD
NGVSPGTKFEEIPDDWVCPI
CGAPKSEFEKLED
;
_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 53
_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 'W3Y, I23V, L32I'
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
Rubredoxin common 5926 1
'W3Y, I23V, L32I' variant 5926 1
rub abbreviation 5926 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 . 5926 1
2 . LYS . 5926 1
3 . TYR . 5926 1
4 . VAL . 5926 1
5 . CYS . 5926 1
6 . LYS . 5926 1
7 . ILE . 5926 1
8 . CYS . 5926 1
9 . GLY . 5926 1
10 . TYR . 5926 1
11 . ILE . 5926 1
12 . TYR . 5926 1
13 . ASP . 5926 1
14 . GLU . 5926 1
15 . ASP . 5926 1
16 . ALA . 5926 1
17 . GLY . 5926 1
18 . ASP . 5926 1
19 . PRO . 5926 1
20 . ASP . 5926 1
21 . ASN . 5926 1
22 . GLY . 5926 1
23 . VAL . 5926 1
24 . SER . 5926 1
25 . PRO . 5926 1
26 . GLY . 5926 1
27 . THR . 5926 1
28 . LYS . 5926 1
29 . PHE . 5926 1
30 . GLU . 5926 1
31 . GLU . 5926 1
32 . ILE . 5926 1
33 . PRO . 5926 1
34 . ASP . 5926 1
35 . ASP . 5926 1
36 . TRP . 5926 1
37 . VAL . 5926 1
38 . CYS . 5926 1
39 . PRO . 5926 1
40 . ILE . 5926 1
41 . CYS . 5926 1
42 . GLY . 5926 1
43 . ALA . 5926 1
44 . PRO . 5926 1
45 . LYS . 5926 1
46 . SER . 5926 1
47 . GLU . 5926 1
48 . PHE . 5926 1
49 . GLU . 5926 1
50 . LYS . 5926 1
51 . LEU . 5926 1
52 . GLU . 5926 1
53 . ASP . 5926 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 5926 1
. LYS 2 2 5926 1
. TYR 3 3 5926 1
. VAL 4 4 5926 1
. CYS 5 5 5926 1
. LYS 6 6 5926 1
. ILE 7 7 5926 1
. CYS 8 8 5926 1
. GLY 9 9 5926 1
. TYR 10 10 5926 1
. ILE 11 11 5926 1
. TYR 12 12 5926 1
. ASP 13 13 5926 1
. GLU 14 14 5926 1
. ASP 15 15 5926 1
. ALA 16 16 5926 1
. GLY 17 17 5926 1
. ASP 18 18 5926 1
. PRO 19 19 5926 1
. ASP 20 20 5926 1
. ASN 21 21 5926 1
. GLY 22 22 5926 1
. VAL 23 23 5926 1
. SER 24 24 5926 1
. PRO 25 25 5926 1
. GLY 26 26 5926 1
. THR 27 27 5926 1
. LYS 28 28 5926 1
. PHE 29 29 5926 1
. GLU 30 30 5926 1
. GLU 31 31 5926 1
. ILE 32 32 5926 1
. PRO 33 33 5926 1
. ASP 34 34 5926 1
. ASP 35 35 5926 1
. TRP 36 36 5926 1
. VAL 37 37 5926 1
. CYS 38 38 5926 1
. PRO 39 39 5926 1
. ILE 40 40 5926 1
. CYS 41 41 5926 1
. GLY 42 42 5926 1
. ALA 43 43 5926 1
. PRO 44 44 5926 1
. LYS 45 45 5926 1
. SER 46 46 5926 1
. GLU 47 47 5926 1
. PHE 48 48 5926 1
. GLU 49 49 5926 1
. LYS 50 50 5926 1
. LEU 51 51 5926 1
. GLU 52 52 5926 1
. ASP 53 53 5926 1
stop_
save_
save_ZN
_Entity.Sf_category entity
_Entity.Sf_framecode ZN
_Entity.Entry_ID 5926
_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 . 5926 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 5926
_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.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.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $Rubredoxin . 2261 organism . 'Pyrococcus furiosus' 'Pyrococcus furiosus' . . Archaea . Pyrococcus furiosus . . . . . . . . . . . . . 5926 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 5926
_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_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.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $Rubredoxin . 'recombinant technology' . . . . . . . . . . . . . . . . 5926 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 5926
_Chem_comp.ID ZN
_Chem_comp.Provenance PDB
_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 Mon Jun 13 09:56:56 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 5926 ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5926 ZN
[Zn++] SMILES CACTVS 3.341 5926 ZN
[Zn++] SMILES_CANONICAL CACTVS 3.341 5926 ZN
[Zn+2] SMILES ACDLabs 10.04 5926 ZN
[Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5926 ZN
[Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5926 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 5926 ZN
'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5926 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 . 5926 ZN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5926
_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 Rubredoxin [U-15N] . . 1 $Rubredoxin . . 4.5 . . mM . . . . 5926 1
2 'Na phosphate buffer' . . . . . . . 50 . . mM . . . . 5926 1
3 NaCl . . . . . . . 100 . . mM . . . . 5926 1
4 D2O . . . . . . . 10 . . % . . . . 5926 1
5 H2O . . . . . . . 90 . . % . . . . 5926 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 5926
_Sample.ID 2
_Sample.Type Bi-cell
_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 Rubredoxin [U-15N] . . 1 $Rubredoxin . . 2.5 . . mM . . . . 5926 2
2 'Na phosphate buffer' . . . . . . . 50 . . mM . . . . 5926 2
3 NaCl . . . . . . . 50 . . mM . . . . 5926 2
4 '3:1 DMPC:DHPC' . . . . . . . 7 . . % . . . . 5926 2
5 CTAB . . . . . . . 0.21 . . % . . . . 5926 2
6 D2O . . . . . . . 10 . . % . . . . 5926 2
7 H2O . . . . . . . 90 . . % . . . . 5926 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 5926
_Sample.ID 3
_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 Rubredoxin [U-15N] . . 1 $Rubredoxin . . 4.5 . . mM . . . . 5926 3
2 'Na phosphate buffer' . . . . . . . 50 . . mM . . . . 5926 3
3 NaCl . . . . . . . 100 . . mM . . . . 5926 3
4 'pf1 phage' . . . . . . . . . . mM . . . . 5926 3
5 D2O . . . . . . . 10 . . % . . . . 5926 3
6 H2O . . . . . . . 90 . . % . . . . 5926 3
stop_
save_
#######################
# Sample conditions #
#######################
save_Phage_cond
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Phage_cond
_Sample_condition_list.Entry_ID 5926
_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 6.3 0.2 n/a 5926 1
temperature 298 1 K 5926 1
stop_
save_
save_Bicelle_cond
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Bicelle_cond
_Sample_condition_list.Entry_ID 5926
_Sample_condition_list.ID 2
_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 6.3 0.2 n/a 5926 2
temperature 310 1 K 5926 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 5926
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Inova
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 5926
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Inova
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5926
_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_1 Varian Inova . 500 . . . 5926 1
2 NMR_spectrometer_2 Varian Inova . 800 . . . 5926 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 5926
_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 '15N coupled HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5926 1
2 'soft HNCA-E.COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5926 1
3 'modified HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5926 1
stop_
save_
################################
# Residual dipolar couplings #
################################
save_Phage_residual_dipolar_couplings
_RDC_list.Sf_category RDCs
_RDC_list.Sf_framecode Phage_residual_dipolar_couplings
_RDC_list.Entry_ID 5926
_RDC_list.ID 1
_RDC_list.Sample_condition_list_ID .
_RDC_list.Sample_condition_list_label .
_RDC_list.Spectrometer_frequency_1H .
_RDC_list.Bond_length_usage_flag .
_RDC_list.Dipolar_constraint_calib_method .
_RDC_list.Mol_align_tensor_axial_sym_mol .
_RDC_list.Mol_align_tensor_rhombic_mol .
_RDC_list.General_order_param_int_motions .
_RDC_list.Assumed_H_N_bond_length .
_RDC_list.Assumed_H_C_bond_length .
_RDC_list.Assumed_C_N_bond_length .
_RDC_list.Details
;
The data were collected at 500 and 800 MHz.
The error is the estimated experimental precision. Our computational methods
require the errors to be expanded because the ability to fit the data to a
model is more affected by assumptions about local geometry (i.e bond lengths,
planarity, orientation, etc.)
;
_RDC_list.Text_data_format .
_RDC_list.Text_data .
loop_
_RDC_experiment.Experiment_ID
_RDC_experiment.Experiment_name
_RDC_experiment.Sample_ID
_RDC_experiment.Sample_label
_RDC_experiment.Sample_state
_RDC_experiment.Entry_ID
_RDC_experiment.RDC_list_ID
1 '15N coupled HSQC' 3 $sample_3 . 5926 1
2 'soft HNCA-E.COSY' 3 $sample_3 . 5926 1
3 'modified HNCO' 3 $sample_3 . 5926 1
stop_
loop_
_RDC.ID
_RDC.RDC_code
_RDC.Assembly_atom_ID_1
_RDC.Entity_assembly_ID_1
_RDC.Entity_ID_1
_RDC.Comp_index_ID_1
_RDC.Seq_ID_1
_RDC.Comp_ID_1
_RDC.Atom_ID_1
_RDC.Atom_type_1
_RDC.Atom_isotope_number_1
_RDC.Ambiguity_code_1
_RDC.Assembly_atom_ID_2
_RDC.Entity_assembly_ID_2
_RDC.Entity_ID_2
_RDC.Comp_index_ID_2
_RDC.Seq_ID_2
_RDC.Comp_ID_2
_RDC.Atom_ID_2
_RDC.Atom_type_2
_RDC.Atom_isotope_number_2
_RDC.Ambiguity_code_2
_RDC.Val
_RDC.Val_min
_RDC.Val_max
_RDC.Val_err
_RDC.Val_bond_length
_RDC.Resonance_ID_1
_RDC.Resonance_ID_2
_RDC.Auth_entity_assembly_ID_1
_RDC.Auth_seq_ID_1
_RDC.Auth_comp_ID_1
_RDC.Auth_atom_ID_1
_RDC.Auth_entity_assembly_ID_2
_RDC.Auth_seq_ID_2
_RDC.Auth_comp_ID_2
_RDC.Auth_atom_ID_2
_RDC.Entry_ID
_RDC.RDC_list_ID
1 1DNH . 1 1 2 2 LYS N N 15 . . 1 1 2 2 LYS H H 1 . 6.0 . . . . . . . . . . . . . . 5926 1
2 1DNH . 1 1 3 3 TYR N N 15 . . 1 1 3 3 TYR H H 1 . 0.2 . . . . . . . . . . . . . . 5926 1
3 1DNH . 1 1 4 4 VAL N N 15 . . 1 1 4 4 VAL H H 1 . -3.1 . . . . . . . . . . . . . . 5926 1
4 1DNH . 1 1 5 5 CYS N N 15 . . 1 1 5 5 CYS H H 1 . -6.8 . . . . . . . . . . . . . . 5926 1
5 1DNH . 1 1 6 6 LYS N N 15 . . 1 1 6 6 LYS H H 1 . -3.3 . . . . . . . . . . . . . . 5926 1
6 1DNH . 1 1 7 7 ILE N N 15 . . 1 1 7 7 ILE H H 1 . 1.1 . . . . . . . . . . . . . . 5926 1
7 1DNH . 1 1 8 8 CYS N N 15 . . 1 1 8 8 CYS H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1
8 1DNH . 1 1 9 9 GLY N N 15 . . 1 1 9 9 GLY H H 1 . -7.4 . . . . . . . . . . . . . . 5926 1
9 1DNH . 1 1 10 10 TYR N N 15 . . 1 1 10 10 TYR H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1
10 1DNH . 1 1 11 11 ILE N N 15 . . 1 1 11 11 ILE H H 1 . -7.0 . . . . . . . . . . . . . . 5926 1
11 1DNH . 1 1 12 12 TYR N N 15 . . 1 1 12 12 TYR H H 1 . -1.6 . . . . . . . . . . . . . . 5926 1
12 1DNH . 1 1 13 13 ASP N N 15 . . 1 1 13 13 ASP H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
13 1DNH . 1 1 14 14 GLU N N 15 . . 1 1 14 14 GLU H H 1 . 5.1 . . . . . . . . . . . . . . 5926 1
14 1DNH . 1 1 15 15 ASP N N 15 . . 1 1 15 15 ASP H H 1 . 4.5 . . . . . . . . . . . . . . 5926 1
15 1DNH . 1 1 16 16 ALA N N 15 . . 1 1 16 16 ALA H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1
16 1DNH . 1 1 17 17 GLY N N 15 . . 1 1 17 17 GLY H H 1 . 4.5 . . . . . . . . . . . . . . 5926 1
17 1DNH . 1 1 18 18 ASP N N 15 . . 1 1 18 18 ASP H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1
18 1DNH . 1 1 20 20 ASP N N 15 . . 1 1 20 20 ASP H H 1 . 6.3 . . . . . . . . . . . . . . 5926 1
19 1DNH . 1 1 21 21 ASN N N 15 . . 1 1 21 21 ASN H H 1 . 8.0 . . . . . . . . . . . . . . 5926 1
20 1DNH . 1 1 22 22 GLY N N 15 . . 1 1 22 22 GLY H H 1 . -6.7 . . . . . . . . . . . . . . 5926 1
21 1DNH . 1 1 23 23 VAL N N 15 . . 1 1 23 23 VAL H H 1 . -5.2 . . . . . . . . . . . . . . 5926 1
22 1DNH . 1 1 24 24 SER N N 15 . . 1 1 24 24 SER H H 1 . -3.3 . . . . . . . . . . . . . . 5926 1
23 1DNH . 1 1 26 26 GLY N N 15 . . 1 1 26 26 GLY H H 1 . 0.3 . . . . . . . . . . . . . . 5926 1
24 1DNH . 1 1 27 27 THR N N 15 . . 1 1 27 27 THR H H 1 . -4.6 . . . . . . . . . . . . . . 5926 1
25 1DNH . 1 1 28 28 LYS N N 15 . . 1 1 28 28 LYS H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
26 1DNH . 1 1 29 29 PHE N N 15 . . 1 1 29 29 PHE H H 1 . 7.4 . . . . . . . . . . . . . . 5926 1
27 1DNH . 1 1 30 30 GLU N N 15 . . 1 1 30 30 GLU H H 1 . 6.8 . . . . . . . . . . . . . . 5926 1
28 1DNH . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . -0.4 . . . . . . . . . . . . . . 5926 1
29 1DNH . 1 1 32 32 ILE N N 15 . . 1 1 32 32 ILE H H 1 . 7.3 . . . . . . . . . . . . . . 5926 1
30 1DNH . 1 1 34 34 ASP N N 15 . . 1 1 34 34 ASP H H 1 . -2.7 . . . . . . . . . . . . . . 5926 1
31 1DNH . 1 1 35 35 ASP N N 15 . . 1 1 35 35 ASP H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1
32 1DNH . 1 1 36 36 TRP N N 15 . . 1 1 36 36 TRP H H 1 . -2.8 . . . . . . . . . . . . . . 5926 1
33 1DNH . 1 1 37 37 VAL N N 15 . . 1 1 37 37 VAL H H 1 . -3.1 . . . . . . . . . . . . . . 5926 1
34 1DNH . 1 1 38 38 CYS N N 15 . . 1 1 38 38 CYS H H 1 . -3.6 . . . . . . . . . . . . . . 5926 1
35 1DNH . 1 1 40 40 ILE N N 15 . . 1 1 40 40 ILE H H 1 . -1.2 . . . . . . . . . . . . . . 5926 1
36 1DNH . 1 1 41 41 CYS N N 15 . . 1 1 41 41 CYS H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
37 1DNH . 1 1 42 42 GLY N N 15 . . 1 1 42 42 GLY H H 1 . -1.1 . . . . . . . . . . . . . . 5926 1
38 1DNH . 1 1 43 43 ALA N N 15 . . 1 1 43 43 ALA H H 1 . -1.9 . . . . . . . . . . . . . . 5926 1
39 1DNH . 1 1 45 45 LYS N N 15 . . 1 1 45 45 LYS H H 1 . 7.2 . . . . . . . . . . . . . . 5926 1
40 1DNH . 1 1 46 46 SER N N 15 . . 1 1 46 46 SER H H 1 . 8.2 . . . . . . . . . . . . . . 5926 1
41 1DNH . 1 1 47 47 GLU N N 15 . . 1 1 47 47 GLU H H 1 . 4.9 . . . . . . . . . . . . . . 5926 1
42 1DNH . 1 1 48 48 PHE N N 15 . . 1 1 48 48 PHE H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
43 1DNH . 1 1 49 49 GLU N N 15 . . 1 1 49 49 GLU H H 1 . -7.9 . . . . . . . . . . . . . . 5926 1
44 1DNH . 1 1 50 50 LYS N N 15 . . 1 1 50 50 LYS H H 1 . -7.4 . . . . . . . . . . . . . . 5926 1
45 1DNH . 1 1 51 51 LEU N N 15 . . 1 1 51 51 LEU H H 1 . 2.6 . . . . . . . . . . . . . . 5926 1
46 1DNH . 1 1 52 52 GLU N N 15 . . 1 1 52 52 GLU H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1
47 1DNH . 1 1 53 53 ASP N N 15 . . 1 1 53 53 ASP H H 1 . -0.7 . . . . . . . . . . . . . . 5926 1
48 1DCH . 1 1 2 2 LYS C C 13 . . 1 1 2 2 LYS H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1
49 1DCH . 1 1 3 3 TYR C C 13 . . 1 1 3 3 TYR H H 1 . -2.9 . . . . . . . . . . . . . . 5926 1
50 1DCH . 1 1 4 4 VAL C C 13 . . 1 1 4 4 VAL H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1
51 1DCH . 1 1 5 5 CYS C C 13 . . 1 1 5 5 CYS H H 1 . 2.3 . . . . . . . . . . . . . . 5926 1
52 1DCH . 1 1 6 6 LYS C C 13 . . 1 1 6 6 LYS H H 1 . 2.2 . . . . . . . . . . . . . . 5926 1
53 1DCH . 1 1 7 7 ILE C C 13 . . 1 1 7 7 ILE H H 1 . -1.2 . . . . . . . . . . . . . . 5926 1
54 1DCH . 1 1 8 8 CYS C C 13 . . 1 1 8 8 CYS H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
55 1DCH . 1 1 9 9 GLY C C 13 . . 1 1 9 9 GLY H H 1 . 1.6 . . . . . . . . . . . . . . 5926 1
56 1DCH . 1 1 10 10 TYR C C 13 . . 1 1 10 10 TYR H H 1 . -2.4 . . . . . . . . . . . . . . 5926 1
57 1DCH . 1 1 11 11 ILE C C 13 . . 1 1 11 11 ILE H H 1 . 1.8 . . . . . . . . . . . . . . 5926 1
58 1DCH . 1 1 12 12 TYR C C 13 . . 1 1 12 12 TYR H H 1 . 1.9 . . . . . . . . . . . . . . 5926 1
59 1DCH . 1 1 13 13 ASP C C 13 . . 1 1 13 13 ASP H H 1 . 0.3 . . . . . . . . . . . . . . 5926 1
60 1DCH . 1 1 14 14 GLU C C 13 . . 1 1 14 14 GLU H H 1 . 0.8 . . . . . . . . . . . . . . 5926 1
61 1DCH . 1 1 15 15 ASP C C 13 . . 1 1 15 15 ASP H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1
62 1DCH . 1 1 16 16 ALA C C 13 . . 1 1 16 16 ALA H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1
63 1DCH . 1 1 17 17 GLY C C 13 . . 1 1 17 17 GLY H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1
64 1DCH . 1 1 18 18 ASP C C 13 . . 1 1 18 18 ASP H H 1 . -1.8 . . . . . . . . . . . . . . 5926 1
65 1DCH . 1 1 20 20 ASP C C 13 . . 1 1 20 20 ASP H H 1 . 0.6 . . . . . . . . . . . . . . 5926 1
66 1DCH . 1 1 21 21 ASN C C 13 . . 1 1 21 21 ASN H H 1 . -0.9 . . . . . . . . . . . . . . 5926 1
67 1DCH . 1 1 22 22 GLY C C 13 . . 1 1 22 22 GLY H H 1 . 1.7 . . . . . . . . . . . . . . 5926 1
68 1DCH . 1 1 23 23 VAL C C 13 . . 1 1 23 23 VAL H H 1 . 0.1 . . . . . . . . . . . . . . 5926 1
69 1DCH . 1 1 24 24 SER C C 13 . . 1 1 24 24 SER H H 1 . 1.3 . . . . . . . . . . . . . . 5926 1
70 1DCH . 1 1 26 26 GLY C C 13 . . 1 1 26 26 GLY H H 1 . -2.6 . . . . . . . . . . . . . . 5926 1
71 1DCH . 1 1 27 27 THR C C 13 . . 1 1 27 27 THR H H 1 . -0.6 . . . . . . . . . . . . . . 5926 1
72 1DCH . 1 1 28 28 LYS C C 13 . . 1 1 28 28 LYS H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1
73 1DCH . 1 1 29 29 PHE C C 13 . . 1 1 29 29 PHE H H 1 . -4.4 . . . . . . . . . . . . . . 5926 1
74 1DCH . 1 1 30 30 GLU C C 13 . . 1 1 30 30 GLU H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
75 1DCH . 1 1 31 31 GLU C C 13 . . 1 1 31 31 GLU H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1
76 1DCH . 1 1 32 32 ILE C C 13 . . 1 1 32 32 ILE H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1
77 1DCH . 1 1 34 34 ASP C C 13 . . 1 1 34 34 ASP H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1
78 1DCH . 1 1 35 35 ASP C C 13 . . 1 1 35 35 ASP H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1
79 1DCH . 1 1 36 36 TRP C C 13 . . 1 1 36 36 TRP H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
80 1DCH . 1 1 37 37 VAL C C 13 . . 1 1 37 37 VAL H H 1 . 2.2 . . . . . . . . . . . . . . 5926 1
81 1DCH . 1 1 38 38 CYS C C 13 . . 1 1 38 38 CYS H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1
82 1DCH . 1 1 40 40 ILE C C 13 . . 1 1 40 40 ILE H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
83 1DCH . 1 1 41 41 CYS C C 13 . . 1 1 41 41 CYS H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1
84 1DCH . 1 1 42 42 GLY C C 13 . . 1 1 42 42 GLY H H 1 . 0.7 . . . . . . . . . . . . . . 5926 1
85 1DCH . 1 1 43 43 ALA C C 13 . . 1 1 43 43 ALA H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1
86 1DCH . 1 1 45 45 LYS C C 13 . . 1 1 45 45 LYS H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1
87 1DCH . 1 1 46 46 SER C C 13 . . 1 1 46 46 SER H H 1 . -0.7 . . . . . . . . . . . . . . 5926 1
88 1DCH . 1 1 47 47 GLU C C 13 . . 1 1 47 47 GLU H H 1 . 1.4 . . . . . . . . . . . . . . 5926 1
89 1DCH . 1 1 48 48 PHE C C 13 . . 1 1 48 48 PHE H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1
90 1DCH . 1 1 49 49 GLU C C 13 . . 1 1 49 49 GLU H H 1 . -0.1 . . . . . . . . . . . . . . 5926 1
91 1DCH . 1 1 50 50 LYS C C 13 . . 1 1 50 50 LYS H H 1 . 1.9 . . . . . . . . . . . . . . 5926 1
92 1DCH . 1 1 51 51 LEU C C 13 . . 1 1 51 51 LEU H H 1 . 3.2 . . . . . . . . . . . . . . 5926 1
93 1DCH . 1 1 52 52 GLU C C 13 . . 1 1 52 52 GLU H H 1 . -0.3 . . . . . . . . . . . . . . 5926 1
94 1DCH . 1 1 53 53 ASP C C 13 . . 1 1 53 53 ASP H H 1 . 1.4 . . . . . . . . . . . . . . 5926 1
95 1DCN . 1 1 2 2 LYS C C 13 . . 1 1 2 2 LYS N N 15 . -0.4 . . . . . . . . . . . . . . 5926 1
96 1DCN . 1 1 3 3 TYR C C 13 . . 1 1 3 3 TYR N N 15 . 1.5 . . . . . . . . . . . . . . 5926 1
97 1DCN . 1 1 4 4 VAL C C 13 . . 1 1 4 4 VAL N N 15 . 0.7 . . . . . . . . . . . . . . 5926 1
98 1DCN . 1 1 5 5 CYS C C 13 . . 1 1 5 5 CYS N N 15 . 1.3 . . . . . . . . . . . . . . 5926 1
99 1DCN . 1 1 6 6 LYS C C 13 . . 1 1 6 6 LYS N N 15 . -1.6 . . . . . . . . . . . . . . 5926 1
100 1DCN . 1 1 7 7 ILE C C 13 . . 1 1 7 7 ILE N N 15 . 1.7 . . . . . . . . . . . . . . 5926 1
101 1DCN . 1 1 8 8 CYS C C 13 . . 1 1 8 8 CYS N N 15 . -1.2 . . . . . . . . . . . . . . 5926 1
102 1DCN . 1 1 9 9 GLY C C 13 . . 1 1 9 9 GLY N N 15 . -1.3 . . . . . . . . . . . . . . 5926 1
103 1DCN . 1 1 10 10 TYR C C 13 . . 1 1 10 10 TYR N N 15 . -0.8 . . . . . . . . . . . . . . 5926 1
104 1DCN . 1 1 11 11 ILE C C 13 . . 1 1 11 11 ILE N N 15 . -1.3 . . . . . . . . . . . . . . 5926 1
105 1DCN . 1 1 12 12 TYR C C 13 . . 1 1 12 12 TYR N N 15 . -0.5 . . . . . . . . . . . . . . 5926 1
106 1DCN . 1 1 13 13 ASP C C 13 . . 1 1 13 13 ASP N N 15 . -0.5 . . . . . . . . . . . . . . 5926 1
107 1DCN . 1 1 14 14 GLU C C 13 . . 1 1 14 14 GLU N N 15 . -1.8 . . . . . . . . . . . . . . 5926 1
108 1DCN . 1 1 15 15 ASP C C 13 . . 1 1 15 15 ASP N N 15 . 1.4 . . . . . . . . . . . . . . 5926 1
109 1DCN . 1 1 16 16 ALA C C 13 . . 1 1 16 16 ALA N N 15 . 0.2 . . . . . . . . . . . . . . 5926 1
110 1DCN . 1 1 17 17 GLY C C 13 . . 1 1 17 17 GLY N N 15 . -1.5 . . . . . . . . . . . . . . 5926 1
111 1DCN . 1 1 18 18 ASP C C 13 . . 1 1 18 18 ASP N N 15 . 1.6 . . . . . . . . . . . . . . 5926 1
112 1DCN . 1 1 20 20 ASP C C 13 . . 1 1 20 20 ASP N N 15 . -0.4 . . . . . . . . . . . . . . 5926 1
113 1DCN . 1 1 21 21 ASN C C 13 . . 1 1 21 21 ASN N N 15 . -0.8 . . . . . . . . . . . . . . 5926 1
114 1DCN . 1 1 22 22 GLY C C 13 . . 1 1 22 22 GLY N N 15 . -0.4 . . . . . . . . . . . . . . 5926 1
115 1DCN . 1 1 23 23 VAL C C 13 . . 1 1 23 23 VAL N N 15 . 0.9 . . . . . . . . . . . . . . 5926 1
116 1DCN . 1 1 24 24 SER C C 13 . . 1 1 24 24 SER N N 15 . -0.1 . . . . . . . . . . . . . . 5926 1
117 1DCN . 1 1 26 26 GLY C C 13 . . 1 1 26 26 GLY N N 15 . 0.2 . . . . . . . . . . . . . . 5926 1
118 1DCN . 1 1 27 27 THR C C 13 . . 1 1 27 27 THR N N 15 . -0.1 . . . . . . . . . . . . . . 5926 1
119 1DCN . 1 1 28 28 LYS C C 13 . . 1 1 28 28 LYS N N 15 . -1.7 . . . . . . . . . . . . . . 5926 1
120 1DCN . 1 1 29 29 PHE C C 13 . . 1 1 29 29 PHE N N 15 . 2.0 . . . . . . . . . . . . . . 5926 1
121 1DCN . 1 1 30 30 GLU C C 13 . . 1 1 30 30 GLU N N 15 . -0.6 . . . . . . . . . . . . . . 5926 1
122 1DCN . 1 1 31 31 GLU C C 13 . . 1 1 31 31 GLU N N 15 . -0.5 . . . . . . . . . . . . . . 5926 1
123 1DCN . 1 1 32 32 ILE C C 13 . . 1 1 32 32 ILE N N 15 . -1.5 . . . . . . . . . . . . . . 5926 1
124 1DCN . 1 1 34 34 ASP C C 13 . . 1 1 34 34 ASP N N 15 . -0.2 . . . . . . . . . . . . . . 5926 1
125 1DCN . 1 1 35 35 ASP C C 13 . . 1 1 35 35 ASP N N 15 . 0.0 . . . . . . . . . . . . . . 5926 1
126 1DCN . 1 1 36 36 TRP C C 13 . . 1 1 36 36 TRP N N 15 . 0.6 . . . . . . . . . . . . . . 5926 1
127 1DCN . 1 1 37 37 VAL C C 13 . . 1 1 37 37 VAL N N 15 . -1.5 . . . . . . . . . . . . . . 5926 1
128 1DCN . 1 1 38 38 CYS C C 13 . . 1 1 38 38 CYS N N 15 . 1.0 . . . . . . . . . . . . . . 5926 1
129 1DCN . 1 1 40 40 ILE C C 13 . . 1 1 40 40 ILE N N 15 . 2.0 . . . . . . . . . . . . . . 5926 1
130 1DCN . 1 1 41 41 CYS C C 13 . . 1 1 41 41 CYS N N 15 . -0.6 . . . . . . . . . . . . . . 5926 1
131 1DCN . 1 1 42 42 GLY C C 13 . . 1 1 42 42 GLY N N 15 . -0.7 . . . . . . . . . . . . . . 5926 1
132 1DCN . 1 1 43 43 ALA C C 13 . . 1 1 43 43 ALA N N 15 . 0.7 . . . . . . . . . . . . . . 5926 1
133 1DCN . 1 1 45 45 LYS C C 13 . . 1 1 45 45 LYS N N 15 . 0.9 . . . . . . . . . . . . . . 5926 1
134 1DCN . 1 1 46 46 SER C C 13 . . 1 1 46 46 SER N N 15 . -1.2 . . . . . . . . . . . . . . 5926 1
135 1DCN . 1 1 48 48 PHE C C 13 . . 1 1 48 48 PHE N N 15 . -0.6 . . . . . . . . . . . . . . 5926 1
136 1DCN . 1 1 49 49 GLU C C 13 . . 1 1 49 49 GLU N N 15 . 1.0 . . . . . . . . . . . . . . 5926 1
137 1DCN . 1 1 50 50 LYS C C 13 . . 1 1 50 50 LYS N N 15 . -1.0 . . . . . . . . . . . . . . 5926 1
138 1DCN . 1 1 51 51 LEU C C 13 . . 1 1 51 51 LEU N N 15 . -3.3 . . . . . . . . . . . . . . 5926 1
139 1DCN . 1 1 52 52 GLU C C 13 . . 1 1 52 52 GLU N N 15 . 0.4 . . . . . . . . . . . . . . 5926 1
140 1DCN . 1 1 53 53 ASP C C 13 . . 1 1 53 53 ASP N N 15 . 0.0 . . . . . . . . . . . . . . 5926 1
141 1DCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . -20.0 . . . . . . . . . . . . . . 5926 1
142 1DCAHA . 1 1 3 3 TYR CA C 13 . . 1 1 3 3 TYR HA H 1 . -7.0 . . . . . . . . . . . . . . 5926 1
143 1DCAHA . 1 1 4 4 VAL CA C 13 . . 1 1 4 4 VAL HA H 1 . 5.0 . . . . . . . . . . . . . . 5926 1
144 1DCAHA . 1 1 5 5 CYS CA C 13 . . 1 1 5 5 CYS HA H 1 . 12.0 . . . . . . . . . . . . . . 5926 1
145 1DCAHA . 1 1 6 6 LYS CA C 13 . . 1 1 6 6 LYS HA H 1 . -10.0 . . . . . . . . . . . . . . 5926 1
146 1DCAHA . 1 1 7 7 ILE CA C 13 . . 1 1 7 7 ILE HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
147 1DCAHA . 1 1 8 8 CYS CA C 13 . . 1 1 8 8 CYS HA H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
148 1DCAHA . 1 1 9 9 GLY CA C 13 . . 1 1 9 9 GLY HA H 1 . -5.0 . . . . . . . . . . . . . . 5926 1
149 1DCAHA . 1 1 10 10 TYR CA C 13 . . 1 1 10 10 TYR HA H 1 . 13.4 . . . . . . . . . . . . . . 5926 1
150 1DCAHA . 1 1 11 11 ILE CA C 13 . . 1 1 11 11 ILE HA H 1 . 6.0 . . . . . . . . . . . . . . 5926 1
151 1DCAHA . 1 1 12 12 TYR CA C 13 . . 1 1 12 12 TYR HA H 1 . -7.0 . . . . . . . . . . . . . . 5926 1
152 1DCAHA . 1 1 13 13 ASP CA C 13 . . 1 1 13 13 ASP HA H 1 . -7.0 . . . . . . . . . . . . . . 5926 1
153 1DCAHA . 1 1 14 14 GLU CA C 13 . . 1 1 14 14 GLU HA H 1 . -13.0 . . . . . . . . . . . . . . 5926 1
154 1DCAHA . 1 1 15 15 ASP CA C 13 . . 1 1 15 15 ASP HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
155 1DCAHA . 1 1 16 16 ALA CA C 13 . . 1 1 16 16 ALA HA H 1 . 7.0 . . . . . . . . . . . . . . 5926 1
156 1DCAHA . 1 1 17 17 GLY CA C 13 . . 1 1 17 17 GLY HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
157 1DCAHA . 1 1 18 18 ASP CA C 13 . . 1 1 18 18 ASP HA H 1 . 9.0 . . . . . . . . . . . . . . 5926 1
158 1DCAHA . 1 1 20 20 ASP CA C 13 . . 1 1 20 20 ASP HA H 1 . -3.0 . . . . . . . . . . . . . . 5926 1
159 1DCAHA . 1 1 21 21 ASN CA C 13 . . 1 1 21 21 ASN HA H 1 . -18.0 . . . . . . . . . . . . . . 5926 1
160 1DCAHA . 1 1 22 22 GLY CA C 13 . . 1 1 22 22 GLY HA H 1 . 4.0 . . . . . . . . . . . . . . 5926 1
161 1DCAHA . 1 1 23 23 VAL CA C 13 . . 1 1 23 23 VAL HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1
162 1DCAHA . 1 1 24 24 SER CA C 13 . . 1 1 24 24 SER HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1
163 1DCAHA . 1 1 26 26 GLY CA C 13 . . 1 1 26 26 GLY HA H 1 . -28.0 . . . . . . . . . . . . . . 5926 1
164 1DCAHA . 1 1 27 27 THR CA C 13 . . 1 1 27 27 THR HA H 1 . 7.0 . . . . . . . . . . . . . . 5926 1
165 1DCAHA . 1 1 28 28 LYS CA C 13 . . 1 1 28 28 LYS HA H 1 . -4.0 . . . . . . . . . . . . . . 5926 1
166 1DCAHA . 1 1 29 29 PHE CA C 13 . . 1 1 29 29 PHE HA H 1 . -2.0 . . . . . . . . . . . . . . 5926 1
167 1DCAHA . 1 1 30 30 GLU CA C 13 . . 1 1 30 30 GLU HA H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
168 1DCAHA . 1 1 31 31 GLU CA C 13 . . 1 1 31 31 GLU HA H 1 . 7.0 . . . . . . . . . . . . . . 5926 1
169 1DCAHA . 1 1 32 32 ILE CA C 13 . . 1 1 32 32 ILE HA H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
170 1DCAHA . 1 1 34 34 ASP CA C 13 . . 1 1 34 34 ASP HA H 1 . -20.0 . . . . . . . . . . . . . . 5926 1
171 1DCAHA . 1 1 35 35 ASP CA C 13 . . 1 1 35 35 ASP HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
172 1DCAHA . 1 1 36 36 TRP CA C 13 . . 1 1 36 36 TRP HA H 1 . -4.0 . . . . . . . . . . . . . . 5926 1
173 1DCAHA . 1 1 37 37 VAL CA C 13 . . 1 1 37 37 VAL HA H 1 . -5.0 . . . . . . . . . . . . . . 5926 1
174 1DCAHA . 1 1 38 38 CYS CA C 13 . . 1 1 38 38 CYS HA H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
175 1DCAHA . 1 1 40 40 ILE CA C 13 . . 1 1 40 40 ILE HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1
176 1DCAHA . 1 1 41 41 CYS CA C 13 . . 1 1 41 41 CYS HA H 1 . 3.0 . . . . . . . . . . . . . . 5926 1
177 1DCAHA . 1 1 42 42 GLY CA C 13 . . 1 1 42 42 GLY HA H 1 . -20.0 . . . . . . . . . . . . . . 5926 1
178 1DCAHA . 1 1 43 43 ALA CA C 13 . . 1 1 43 43 ALA HA H 1 . -4.0 . . . . . . . . . . . . . . 5926 1
179 1DCAHA . 1 1 45 45 LYS CA C 13 . . 1 1 45 45 LYS HA H 1 . 5.0 . . . . . . . . . . . . . . 5926 1
180 1DCAHA . 1 1 46 46 SER CA C 13 . . 1 1 46 46 SER HA H 1 . 4.0 . . . . . . . . . . . . . . 5926 1
181 1DCAHA . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU HA H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
182 1DCAHA . 1 1 48 48 PHE CA C 13 . . 1 1 48 48 PHE HA H 1 . 5.0 . . . . . . . . . . . . . . 5926 1
183 1DCAHA . 1 1 49 49 GLU CA C 13 . . 1 1 49 49 GLU HA H 1 . 8.0 . . . . . . . . . . . . . . 5926 1
184 1DCAHA . 1 1 50 50 LYS CA C 13 . . 1 1 50 50 LYS HA H 1 . -2.0 . . . . . . . . . . . . . . 5926 1
185 1DCAHA . 1 1 51 51 LEU CA C 13 . . 1 1 51 51 LEU HA H 1 . 2.5 . . . . . . . . . . . . . . 5926 1
186 1DCAHA . 1 1 52 52 GLU CA C 13 . . 1 1 52 52 GLU HA H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
187 1DCAHA . 1 1 53 53 ASP CA C 13 . . 1 1 53 53 ASP HA H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
188 1DHAH . 1 1 2 2 LYS HA H 1 . . 1 1 2 2 LYS H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1
189 1DHAH . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR H H 1 . 1.1 . . . . . . . . . . . . . . 5926 1
190 1DHAH . 1 1 4 4 VAL HA H 1 . . 1 1 4 4 VAL H H 1 . 3.5 . . . . . . . . . . . . . . 5926 1
191 1DHAH . 1 1 7 7 ILE HA H 1 . . 1 1 7 7 ILE H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1
192 1DHAH . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1
193 1DHAH . 1 1 9 9 GLY HA H 1 . . 1 1 9 9 GLY H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1
194 1DHAH . 1 1 10 10 TYR HA H 1 . . 1 1 10 10 TYR H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1
195 1DHAH . 1 1 11 11 ILE HA H 1 . . 1 1 11 11 ILE H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1
196 1DHAH . 1 1 12 12 TYR HA H 1 . . 1 1 12 12 TYR H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
197 1DHAH . 1 1 13 13 ASP HA H 1 . . 1 1 13 13 ASP H H 1 . -0.2 . . . . . . . . . . . . . . 5926 1
198 1DHAH . 1 1 14 14 GLU HA H 1 . . 1 1 14 14 GLU H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1
199 1DHAH . 1 1 15 15 ASP HA H 1 . . 1 1 15 15 ASP H H 1 . -1.2 . . . . . . . . . . . . . . 5926 1
200 1DHAH . 1 1 16 16 ALA HA H 1 . . 1 1 16 16 ALA H H 1 . 0.8 . . . . . . . . . . . . . . 5926 1
201 1DHAH . 1 1 17 17 GLY HA H 1 . . 1 1 17 17 GLY H H 1 . -5.8 . . . . . . . . . . . . . . 5926 1
202 1DHAH . 1 1 18 18 ASP HA H 1 . . 1 1 18 18 ASP H H 1 . 0.9 . . . . . . . . . . . . . . 5926 1
203 1DHAH . 1 1 20 20 ASP HA H 1 . . 1 1 20 20 ASP H H 1 . -1.5 . . . . . . . . . . . . . . 5926 1
204 1DHAH . 1 1 21 21 ASN HA H 1 . . 1 1 21 21 ASN H H 1 . -3.0 . . . . . . . . . . . . . . 5926 1
205 1DHAH . 1 1 22 22 GLY HA H 1 . . 1 1 22 22 GLY H H 1 . 3.2 . . . . . . . . . . . . . . 5926 1
206 1DHAH . 1 1 23 23 VAL HA H 1 . . 1 1 23 23 VAL H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
207 1DHAH . 1 1 24 24 SER HA H 1 . . 1 1 24 24 SER H H 1 . 7.7 . . . . . . . . . . . . . . 5926 1
208 1DHAH . 1 1 26 26 GLY HA H 1 . . 1 1 26 26 GLY H H 1 . 2.3 . . . . . . . . . . . . . . 5926 1
209 1DHAH . 1 1 27 27 THR HA H 1 . . 1 1 27 27 THR H H 1 . 2.4 . . . . . . . . . . . . . . 5926 1
210 1DHAH . 1 1 28 28 LYS HA H 1 . . 1 1 28 28 LYS H H 1 . -1.7 . . . . . . . . . . . . . . 5926 1
211 1DHAH . 1 1 29 29 PHE HA H 1 . . 1 1 29 29 PHE H H 1 . -5.0 . . . . . . . . . . . . . . 5926 1
212 1DHAH . 1 1 30 30 GLU HA H 1 . . 1 1 30 30 GLU H H 1 . -0.7 . . . . . . . . . . . . . . 5926 1
213 1DHAH . 1 1 31 31 GLU HA H 1 . . 1 1 31 31 GLU H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1
214 1DHAH . 1 1 32 32 ILE HA H 1 . . 1 1 32 32 ILE H H 1 . 0.1 . . . . . . . . . . . . . . 5926 1
215 1DHAH . 1 1 34 34 ASP HA H 1 . . 1 1 34 34 ASP H H 1 . -1.3 . . . . . . . . . . . . . . 5926 1
216 1DHAH . 1 1 35 35 ASP HA H 1 . . 1 1 35 35 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
217 1DHAH . 1 1 36 36 TRP HA H 1 . . 1 1 36 36 TRP H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1
218 1DHAH . 1 1 37 37 VAL HA H 1 . . 1 1 37 37 VAL H H 1 . -1.3 . . . . . . . . . . . . . . 5926 1
219 1DHAH . 1 1 38 38 CYS HA H 1 . . 1 1 38 38 CYS H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
220 1DHAH . 1 1 40 40 ILE HA H 1 . . 1 1 40 40 ILE H H 1 . 1.6 . . . . . . . . . . . . . . 5926 1
221 1DHAH . 1 1 41 41 CYS HA H 1 . . 1 1 41 41 CYS H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
222 1DHAH . 1 1 42 42 GLY HA H 1 . . 1 1 42 42 GLY H H 1 . -5.0 . . . . . . . . . . . . . . 5926 1
223 1DHAH . 1 1 43 43 ALA HA H 1 . . 1 1 43 43 ALA H H 1 . 3.3 . . . . . . . . . . . . . . 5926 1
224 1DHAH . 1 1 45 45 LYS HA H 1 . . 1 1 45 45 LYS H H 1 . -2.6 . . . . . . . . . . . . . . 5926 1
225 1DHAH . 1 1 46 46 SER HA H 1 . . 1 1 46 46 SER H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1
226 1DHAH . 1 1 47 47 GLU HA H 1 . . 1 1 47 47 GLU H H 1 . -3.1 . . . . . . . . . . . . . . 5926 1
227 1DHAH . 1 1 48 48 PHE HA H 1 . . 1 1 48 48 PHE H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1
228 1DHAH . 1 1 49 49 GLU HA H 1 . . 1 1 49 49 GLU H H 1 . 2.2 . . . . . . . . . . . . . . 5926 1
229 1DHAH . 1 1 50 50 LYS HA H 1 . . 1 1 50 50 LYS H H 1 . 2.5 . . . . . . . . . . . . . . 5926 1
230 1DHAH . 1 1 51 51 LEU HA H 1 . . 1 1 51 51 LEU H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
231 1DHAH . 1 1 52 52 GLU HA H 1 . . 1 1 52 52 GLU H H 1 . 1.7 . . . . . . . . . . . . . . 5926 1
232 1DHAH . 1 1 53 53 ASP HA H 1 . . 1 1 53 53 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
233 1DHAH . 1 1 1 1 ALA HA H 1 . . 1 1 2 2 LYS H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1
234 1DHAH . 1 1 2 2 LYS HA H 1 . . 1 1 3 3 TYR H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1
235 1DHAH . 1 1 3 3 TYR HA H 1 . . 1 1 4 4 VAL H H 1 . 3.5 . . . . . . . . . . . . . . 5926 1
236 1DHAH . 1 1 4 4 VAL HA H 1 . . 1 1 5 5 CYS H H 1 . -1.5 . . . . . . . . . . . . . . 5926 1
237 1DHAH . 1 1 6 6 LYS HA H 1 . . 1 1 7 7 ILE H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1
238 1DHAH . 1 1 7 7 ILE HA H 1 . . 1 1 8 8 CYS H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1
239 1DHAH . 1 1 8 8 CYS HA H 1 . . 1 1 9 9 GLY H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1
240 1DHAH . 1 1 10 10 TYR HA H 1 . . 1 1 11 11 ILE H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1
241 1DHAH . 1 1 11 11 ILE HA H 1 . . 1 1 12 12 TYR H H 1 . 1.2 . . . . . . . . . . . . . . 5926 1
242 1DHAH . 1 1 12 12 TYR HA H 1 . . 1 1 13 13 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
243 1DHAH . 1 1 14 14 GLU HA H 1 . . 1 1 15 15 ASP H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1
244 1DHAH . 1 1 15 15 ASP HA H 1 . . 1 1 16 16 ALA H H 1 . 3.5 . . . . . . . . . . . . . . 5926 1
245 1DHAH . 1 1 16 16 ALA HA H 1 . . 1 1 17 17 GLY H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1
246 1DHAH . 1 1 19 19 PRO HA H 1 . . 1 1 20 20 ASP H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1
247 1DHAH . 1 1 20 20 ASP HA H 1 . . 1 1 21 21 ASN H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
248 1DHAH . 1 1 21 21 ASN HA H 1 . . 1 1 22 22 GLY H H 1 . 2.0 . . . . . . . . . . . . . . 5926 1
249 1DHAH . 1 1 23 23 VAL HA H 1 . . 1 1 24 24 SER H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1
250 1DHAH . 1 1 25 25 PRO HA H 1 . . 1 1 26 26 GLY H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1
251 1DHAH . 1 1 27 27 THR HA H 1 . . 1 1 28 28 LYS H H 1 . 1.2 . . . . . . . . . . . . . . 5926 1
252 1DHAH . 1 1 28 28 LYS HA H 1 . . 1 1 29 29 PHE H H 1 . 1.8 . . . . . . . . . . . . . . 5926 1
253 1DHAH . 1 1 29 29 PHE HA H 1 . . 1 1 30 30 GLU H H 1 . -0.8 . . . . . . . . . . . . . . 5926 1
254 1DHAH . 1 1 30 30 GLU HA H 1 . . 1 1 31 31 GLU H H 1 . 2.8 . . . . . . . . . . . . . . 5926 1
255 1DHAH . 1 1 31 31 GLU HA H 1 . . 1 1 32 32 ILE H H 1 . 1.0 . . . . . . . . . . . . . . 5926 1
256 1DHAH . 1 1 32 32 ILE HA H 1 . . 1 1 34 34 ASP H H 1 . 0.5 . . . . . . . . . . . . . . 5926 1
257 1DHAH . 1 1 34 34 ASP HA H 1 . . 1 1 35 35 ASP H H 1 . 0.0 . . . . . . . . . . . . . . 5926 1
258 1DHAH . 1 1 35 35 ASP HA H 1 . . 1 1 36 36 TRP H H 1 . -0.5 . . . . . . . . . . . . . . 5926 1
259 1DHAH . 1 1 36 36 TRP HA H 1 . . 1 1 37 37 VAL H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
260 1DHAH . 1 1 39 39 PRO HA H 1 . . 1 1 40 40 ILE H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
261 1DHAH . 1 1 40 40 ILE HA H 1 . . 1 1 41 41 CYS H H 1 . 2.5 . . . . . . . . . . . . . . 5926 1
262 1DHAH . 1 1 44 44 PRO HA H 1 . . 1 1 45 45 LYS H H 1 . 1.5 . . . . . . . . . . . . . . 5926 1
263 1DHAH . 1 1 46 46 SER HA H 1 . . 1 1 47 47 GLU H H 1 . -1.0 . . . . . . . . . . . . . . 5926 1
264 1DHAH . 1 1 48 48 PHE HA H 1 . . 1 1 49 49 GLU H H 1 . -4.0 . . . . . . . . . . . . . . 5926 1
265 1DHAH . 1 1 49 49 GLU HA H 1 . . 1 1 50 50 LYS H H 1 . -3.5 . . . . . . . . . . . . . . 5926 1
266 1DHAH . 1 1 50 50 LYS HA H 1 . . 1 1 51 51 LEU H H 1 . -2.0 . . . . . . . . . . . . . . 5926 1
267 1DHAH . 1 1 52 52 GLU HA H 1 . . 1 1 53 53 ASP H H 1 . -2.5 . . . . . . . . . . . . . . 5926 1
stop_
save_
save_Bicelle_residual_dipolar_couplings
_RDC_list.Sf_category RDCs
_RDC_list.Sf_framecode Bicelle_residual_dipolar_couplings
_RDC_list.Entry_ID 5926
_RDC_list.ID 2
_RDC_list.Sample_condition_list_ID .
_RDC_list.Sample_condition_list_label .
_RDC_list.Spectrometer_frequency_1H .
_RDC_list.Bond_length_usage_flag .
_RDC_list.Dipolar_constraint_calib_method .
_RDC_list.Mol_align_tensor_axial_sym_mol .
_RDC_list.Mol_align_tensor_rhombic_mol .
_RDC_list.General_order_param_int_motions .
_RDC_list.Assumed_H_N_bond_length .
_RDC_list.Assumed_H_C_bond_length .
_RDC_list.Assumed_C_N_bond_length .
_RDC_list.Details
;
The data were collected at 500 and 800 MHz.
The error is the estimated experimental precision. Our computational methods
require the errors to be expanded because the ability to fit the data to a
model is more affected by assumptions about local geometry (i.e bond lengths,
planarity, orientation, etc.)
;
_RDC_list.Text_data_format .
_RDC_list.Text_data .
loop_
_RDC_experiment.Experiment_ID
_RDC_experiment.Experiment_name
_RDC_experiment.Sample_ID
_RDC_experiment.Sample_label
_RDC_experiment.Sample_state
_RDC_experiment.Entry_ID
_RDC_experiment.RDC_list_ID
1 '15N coupled HSQC' 2 $sample_2 . 5926 2
2 'soft HNCA-E.COSY' 2 $sample_2 . 5926 2
3 'modified HNCO' 2 $sample_2 . 5926 2
stop_
loop_
_RDC.ID
_RDC.RDC_code
_RDC.Assembly_atom_ID_1
_RDC.Entity_assembly_ID_1
_RDC.Entity_ID_1
_RDC.Comp_index_ID_1
_RDC.Seq_ID_1
_RDC.Comp_ID_1
_RDC.Atom_ID_1
_RDC.Atom_type_1
_RDC.Atom_isotope_number_1
_RDC.Ambiguity_code_1
_RDC.Assembly_atom_ID_2
_RDC.Entity_assembly_ID_2
_RDC.Entity_ID_2
_RDC.Comp_index_ID_2
_RDC.Seq_ID_2
_RDC.Comp_ID_2
_RDC.Atom_ID_2
_RDC.Atom_type_2
_RDC.Atom_isotope_number_2
_RDC.Ambiguity_code_2
_RDC.Val
_RDC.Val_min
_RDC.Val_max
_RDC.Val_err
_RDC.Val_bond_length
_RDC.Resonance_ID_1
_RDC.Resonance_ID_2
_RDC.Auth_entity_assembly_ID_1
_RDC.Auth_seq_ID_1
_RDC.Auth_comp_ID_1
_RDC.Auth_atom_ID_1
_RDC.Auth_entity_assembly_ID_2
_RDC.Auth_seq_ID_2
_RDC.Auth_comp_ID_2
_RDC.Auth_atom_ID_2
_RDC.Entry_ID
_RDC.RDC_list_ID
1 1DHN . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS N N 15 . 10.1 . . . . . . . . . . . . . . 5926 2
2 1DHN . 1 1 3 3 TYR H H 1 . . 1 1 3 3 TYR N N 15 . 10.6 . . . . . . . . . . . . . . 5926 2
3 1DHN . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL N N 15 . 2.6 . . . . . . . . . . . . . . 5926 2
4 1DHN . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS N N 15 . 6.9 . . . . . . . . . . . . . . 5926 2
5 1DHN . 1 1 6 6 LYS H H 1 . . 1 1 6 6 LYS N N 15 . -16.5 . . . . . . . . . . . . . . 5926 2
6 1DHN . 1 1 7 7 ILE H H 1 . . 1 1 7 7 ILE N N 15 . 2.5 . . . . . . . . . . . . . . 5926 2
7 1DHN . 1 1 8 8 CYS H H 1 . . 1 1 8 8 CYS N N 15 . -13.7 . . . . . . . . . . . . . . 5926 2
8 1DHN . 1 1 9 9 GLY H H 1 . . 1 1 9 9 GLY N N 15 . -5.6 . . . . . . . . . . . . . . 5926 2
9 1DHN . 1 1 10 10 TYR H H 1 . . 1 1 10 10 TYR N N 15 . 5.6 . . . . . . . . . . . . . . 5926 2
10 1DHN . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE N N 15 . -1.6 . . . . . . . . . . . . . . 5926 2
11 1DHN . 1 1 12 12 TYR H H 1 . . 1 1 12 12 TYR N N 15 . 14.7 . . . . . . . . . . . . . . 5926 2
12 1DHN . 1 1 13 13 ASP H H 1 . . 1 1 13 13 ASP N N 15 . 2.1 . . . . . . . . . . . . . . 5926 2
13 1DHN . 1 1 14 14 GLU H H 1 . . 1 1 14 14 GLU N N 15 . 12.6 . . . . . . . . . . . . . . 5926 2
14 1DHN . 1 1 15 15 ASP H H 1 . . 1 1 15 15 ASP N N 15 . 5.6 . . . . . . . . . . . . . . 5926 2
15 1DHN . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA N N 15 . 18.1 . . . . . . . . . . . . . . 5926 2
16 1DHN . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY N N 15 . 11.5 . . . . . . . . . . . . . . 5926 2
17 1DHN . 1 1 18 18 ASP H H 1 . . 1 1 18 18 ASP N N 15 . -9.0 . . . . . . . . . . . . . . 5926 2
18 1DHN . 1 1 20 20 ASP H H 1 . . 1 1 20 20 ASP N N 15 . 6.7 . . . . . . . . . . . . . . 5926 2
19 1DHN . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN N N 15 . 2.4 . . . . . . . . . . . . . . 5926 2
20 1DHN . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY N N 15 . 3.5 . . . . . . . . . . . . . . 5926 2
21 1DHN . 1 1 23 23 VAL H H 1 . . 1 1 23 23 VAL N N 15 . -22.7 . . . . . . . . . . . . . . 5926 2
22 1DHN . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER N N 15 . -8.9 . . . . . . . . . . . . . . 5926 2
23 1DHN . 1 1 27 27 THR H H 1 . . 1 1 27 27 THR N N 15 . -18.5 . . . . . . . . . . . . . . 5926 2
24 1DHN . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS N N 15 . -14.5 . . . . . . . . . . . . . . 5926 2
25 1DHN . 1 1 29 29 PHE H H 1 . . 1 1 29 29 PHE N N 15 . 6.8 . . . . . . . . . . . . . . 5926 2
26 1DHN . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU N N 15 . 3.5 . . . . . . . . . . . . . . 5926 2
27 1DHN . 1 1 31 31 GLU H H 1 . . 1 1 31 31 GLU N N 15 . 1.8 . . . . . . . . . . . . . . 5926 2
28 1DHN . 1 1 32 32 ILE H H 1 . . 1 1 32 32 ILE N N 15 . 11.9 . . . . . . . . . . . . . . 5926 2
29 1DHN . 1 1 35 35 ASP H H 1 . . 1 1 35 35 ASP N N 15 . 2.1 . . . . . . . . . . . . . . 5926 2
30 1DHN . 1 1 36 36 TRP H H 1 . . 1 1 36 36 TRP N N 15 . -22.2 . . . . . . . . . . . . . . 5926 2
31 1DHN . 1 1 37 37 VAL H H 1 . . 1 1 37 37 VAL N N 15 . 15.9 . . . . . . . . . . . . . . 5926 2
32 1DHN . 1 1 38 38 CYS H H 1 . . 1 1 38 38 CYS N N 15 . 18.3 . . . . . . . . . . . . . . 5926 2
33 1DHN . 1 1 40 40 ILE H H 1 . . 1 1 40 40 ILE N N 15 . -7.5 . . . . . . . . . . . . . . 5926 2
34 1DHN . 1 1 41 41 CYS H H 1 . . 1 1 41 41 CYS N N 15 . -13.6 . . . . . . . . . . . . . . 5926 2
35 1DHN . 1 1 43 43 ALA H H 1 . . 1 1 43 43 ALA N N 15 . -3.9 . . . . . . . . . . . . . . 5926 2
36 1DHN . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS N N 15 . 7.9 . . . . . . . . . . . . . . 5926 2
37 1DHN . 1 1 46 46 SER H H 1 . . 1 1 46 46 SER N N 15 . 5.8 . . . . . . . . . . . . . . 5926 2
38 1DHN . 1 1 47 47 GLU H H 1 . . 1 1 47 47 GLU N N 15 . 13.7 . . . . . . . . . . . . . . 5926 2
39 1DHN . 1 1 48 48 PHE H H 1 . . 1 1 48 48 PHE N N 15 . -9.7 . . . . . . . . . . . . . . 5926 2
40 1DHN . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU N N 15 . -13.3 . . . . . . . . . . . . . . 5926 2
41 1DHN . 1 1 50 50 LYS H H 1 . . 1 1 50 50 LYS N N 15 . -0.5 . . . . . . . . . . . . . . 5926 2
42 1DHC . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS C C 13 . -6.0 . . . . . . . . . . . . . . 5926 2
43 1DHC . 1 1 3 3 TYR H H 1 . . 1 1 3 3 TYR C C 13 . -3.1 . . . . . . . . . . . . . . 5926 2
44 1DHC . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL C C 13 . -4.5 . . . . . . . . . . . . . . 5926 2
45 1DHC . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS C C 13 . 1.8 . . . . . . . . . . . . . . 5926 2
46 1DHC . 1 1 7 7 ILE H H 1 . . 1 1 7 7 ILE C C 13 . -5.0 . . . . . . . . . . . . . . 5926 2
47 1DHC . 1 1 9 9 GLY H H 1 . . 1 1 9 9 GLY C C 13 . 8.6 . . . . . . . . . . . . . . 5926 2
48 1DHC . 1 1 10 10 TYR H H 1 . . 1 1 10 10 TYR C C 13 . -3.5 . . . . . . . . . . . . . . 5926 2
49 1DHC . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE C C 13 . -5.7 . . . . . . . . . . . . . . 5926 2
50 1DHC . 1 1 12 12 TYR H H 1 . . 1 1 12 12 TYR C C 13 . -3.0 . . . . . . . . . . . . . . 5926 2
51 1DHC . 1 1 13 13 ASP H H 1 . . 1 1 13 13 ASP C C 13 . -3.7 . . . . . . . . . . . . . . 5926 2
52 1DHC . 1 1 15 15 ASP H H 1 . . 1 1 15 15 ASP C C 13 . -0.9 . . . . . . . . . . . . . . 5926 2
53 1DHC . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA C C 13 . 0.5 . . . . . . . . . . . . . . 5926 2
54 1DHC . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY C C 13 . -4.3 . . . . . . . . . . . . . . 5926 2
55 1DHC . 1 1 18 18 ASP H H 1 . . 1 1 18 18 ASP C C 13 . -2.1 . . . . . . . . . . . . . . 5926 2
56 1DHC . 1 1 20 20 ASP H H 1 . . 1 1 20 20 ASP C C 13 . 1.5 . . . . . . . . . . . . . . 5926 2
57 1DHC . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN C C 13 . -0.6 . . . . . . . . . . . . . . 5926 2
58 1DHC . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY C C 13 . -5.1 . . . . . . . . . . . . . . 5926 2
59 1DHC . 1 1 23 23 VAL H H 1 . . 1 1 23 23 VAL C C 13 . 0.6 . . . . . . . . . . . . . . 5926 2
60 1DHC . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER C C 13 . 6.4 . . . . . . . . . . . . . . 5926 2
61 1DHC . 1 1 27 27 THR H H 1 . . 1 1 27 27 THR C C 13 . 4.6 . . . . . . . . . . . . . . 5926 2
62 1DHC . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS C C 13 . 6.3 . . . . . . . . . . . . . . 5926 2
63 1DHC . 1 1 29 29 PHE H H 1 . . 1 1 29 29 PHE C C 13 . -4.7 . . . . . . . . . . . . . . 5926 2
64 1DHC . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU C C 13 . 4.2 . . . . . . . . . . . . . . 5926 2
65 1DHC . 1 1 31 31 GLU H H 1 . . 1 1 31 31 GLU C C 13 . -3.0 . . . . . . . . . . . . . . 5926 2
66 1DHC . 1 1 32 32 ILE H H 1 . . 1 1 32 32 ILE C C 13 . -3.0 . . . . . . . . . . . . . . 5926 2
67 1DHC . 1 1 35 35 ASP H H 1 . . 1 1 35 35 ASP C C 13 . -6.1 . . . . . . . . . . . . . . 5926 2
68 1DHC . 1 1 36 36 TRP H H 1 . . 1 1 36 36 TRP C C 13 . 1.2 . . . . . . . . . . . . . . 5926 2
69 1DHC . 1 1 37 37 VAL H H 1 . . 1 1 37 37 VAL C C 13 . 0.2 . . . . . . . . . . . . . . 5926 2
70 1DHC . 1 1 38 38 CYS H H 1 . . 1 1 38 38 CYS C C 13 . -5.5 . . . . . . . . . . . . . . 5926 2
71 1DHC . 1 1 40 40 ILE H H 1 . . 1 1 40 40 ILE C C 13 . -3.3 . . . . . . . . . . . . . . 5926 2
72 1DHC . 1 1 41 41 CYS H H 1 . . 1 1 41 41 CYS C C 13 . -1.6 . . . . . . . . . . . . . . 5926 2
73 1DHC . 1 1 43 43 ALA H H 1 . . 1 1 43 43 ALA C C 13 . -4.0 . . . . . . . . . . . . . . 5926 2
74 1DHC . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS C C 13 . -5.2 . . . . . . . . . . . . . . 5926 2
75 1DHC . 1 1 46 46 SER H H 1 . . 1 1 46 46 SER C C 13 . -4.6 . . . . . . . . . . . . . . 5926 2
76 1DHC . 1 1 47 47 GLU H H 1 . . 1 1 47 47 GLU C C 13 . 0.4 . . . . . . . . . . . . . . 5926 2
77 1DHC . 1 1 48 48 PHE H H 1 . . 1 1 48 48 PHE C C 13 . 7.0 . . . . . . . . . . . . . . 5926 2
78 1DHC . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU C C 13 . -1.5 . . . . . . . . . . . . . . 5926 2
79 1DHC . 1 1 50 50 LYS H H 1 . . 1 1 50 50 LYS C C 13 . 5.1 . . . . . . . . . . . . . . 5926 2
80 1DHACA . 1 1 2 2 LYS HA H 1 . . 1 1 2 2 LYS CA C 13 . -27.0 . . . . . . . . . . . . . . 5926 2
81 1DHACA . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR CA C 13 . -18.0 . . . . . . . . . . . . . . 5926 2
82 1DHACA . 1 1 4 4 VAL HA H 1 . . 1 1 4 4 VAL CA C 13 . -22.0 . . . . . . . . . . . . . . 5926 2
83 1DHACA . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS CA C 13 . 20.0 . . . . . . . . . . . . . . 5926 2
84 1DHACA . 1 1 7 7 ILE HA H 1 . . 1 1 7 7 ILE CA C 13 . -26.0 . . . . . . . . . . . . . . 5926 2
85 1DHACA . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS CA C 13 . 35.0 . . . . . . . . . . . . . . 5926 2
86 1DHACA . 1 1 10 10 TYR HA H 1 . . 1 1 10 10 TYR CA C 13 . -15.0 . . . . . . . . . . . . . . 5926 2
87 1DHACA . 1 1 11 11 ILE HA H 1 . . 1 1 11 11 ILE CA C 13 . -17.0 . . . . . . . . . . . . . . 5926 2
88 1DHACA . 1 1 12 12 TYR HA H 1 . . 1 1 12 12 TYR CA C 13 . -15.0 . . . . . . . . . . . . . . 5926 2
89 1DHACA . 1 1 13 13 ASP HA H 1 . . 1 1 13 13 ASP CA C 13 . -23.0 . . . . . . . . . . . . . . 5926 2
90 1DHACA . 1 1 14 14 GLU HA H 1 . . 1 1 14 14 GLU CA C 13 . -20.0 . . . . . . . . . . . . . . 5926 2
91 1DHACA . 1 1 15 15 ASP HA H 1 . . 1 1 15 15 ASP CA C 13 . 30.0 . . . . . . . . . . . . . . 5926 2
92 1DHACA . 1 1 16 16 ALA HA H 1 . . 1 1 16 16 ALA CA C 13 . -40.0 . . . . . . . . . . . . . . 5926 2
93 1DHACA . 1 1 17 17 GLY HA H 1 . . 1 1 17 17 GLY CA C 13 . -25.0 . . . . . . . . . . . . . . 5926 2
94 1DHACA . 1 1 18 18 ASP HA H 1 . . 1 1 18 18 ASP CA C 13 . 23.0 . . . . . . . . . . . . . . 5926 2
95 1DHACA . 1 1 20 20 ASP HA H 1 . . 1 1 20 20 ASP CA C 13 . -31.0 . . . . . . . . . . . . . . 5926 2
96 1DHACA . 1 1 21 21 ASN HA H 1 . . 1 1 21 21 ASN CA C 13 . -6.0 . . . . . . . . . . . . . . 5926 2
97 1DHACA . 1 1 22 22 GLY HA H 1 . . 1 1 22 22 GLY CA C 13 . -57.0 . . . . . . . . . . . . . . 5926 2
98 1DHACA . 1 1 23 23 VAL HA H 1 . . 1 1 23 23 VAL CA C 13 . 38.0 . . . . . . . . . . . . . . 5926 2
99 1DHACA . 1 1 24 24 SER HA H 1 . . 1 1 24 24 SER CA C 13 . 13.0 . . . . . . . . . . . . . . 5926 2
100 1DHACA . 1 1 27 27 THR HA H 1 . . 1 1 27 27 THR CA C 13 . 45.0 . . . . . . . . . . . . . . 5926 2
101 1DHACA . 1 1 28 28 LYS HA H 1 . . 1 1 28 28 LYS CA C 13 . -6.0 . . . . . . . . . . . . . . 5926 2
102 1DHACA . 1 1 29 29 PHE HA H 1 . . 1 1 29 29 PHE CA C 13 . 16.0 . . . . . . . . . . . . . . 5926 2
103 1DHACA . 1 1 30 30 GLU HA H 1 . . 1 1 30 30 GLU CA C 13 . -23.0 . . . . . . . . . . . . . . 5926 2
104 1DHACA . 1 1 31 31 GLU HA H 1 . . 1 1 31 31 GLU CA C 13 . 2.0 . . . . . . . . . . . . . . 5926 2
105 1DHACA . 1 1 32 32 ILE HA H 1 . . 1 1 32 32 ILE CA C 13 . -25.0 . . . . . . . . . . . . . . 5926 2
106 1DHACA . 1 1 35 35 ASP HA H 1 . . 1 1 35 35 ASP CA C 13 . -26.0 . . . . . . . . . . . . . . 5926 2
107 1DHACA . 1 1 36 36 TRP HA H 1 . . 1 1 36 36 TRP CA C 13 . -3.0 . . . . . . . . . . . . . . 5926 2
108 1DHACA . 1 1 37 37 VAL HA H 1 . . 1 1 37 37 VAL CA C 13 . -13.0 . . . . . . . . . . . . . . 5926 2
109 1DHACA . 1 1 38 38 CYS HA H 1 . . 1 1 38 38 CYS CA C 13 . 5.0 . . . . . . . . . . . . . . 5926 2
110 1DHACA . 1 1 41 41 CYS HA H 1 . . 1 1 41 41 CYS CA C 13 . 47.0 . . . . . . . . . . . . . . 5926 2
111 1DHACA . 1 1 43 43 ALA HA H 1 . . 1 1 43 43 ALA CA C 13 . -27.0 . . . . . . . . . . . . . . 5926 2
112 1DHACA . 1 1 45 45 LYS HA H 1 . . 1 1 45 45 LYS CA C 13 . -10.0 . . . . . . . . . . . . . . 5926 2
113 1DHACA . 1 1 47 47 GLU HA H 1 . . 1 1 47 47 GLU CA C 13 . -33.0 . . . . . . . . . . . . . . 5926 2
114 1DHACA . 1 1 48 48 PHE HA H 1 . . 1 1 48 48 PHE CA C 13 . 42.0 . . . . . . . . . . . . . . 5926 2
115 1DHACA . 1 1 49 49 GLU HA H 1 . . 1 1 49 49 GLU CA C 13 . 35.0 . . . . . . . . . . . . . . 5926 2
116 1DHACA . 1 1 50 50 LYS HA H 1 . . 1 1 50 50 LYS CA C 13 . -27.0 . . . . . . . . . . . . . . 5926 2
117 1DHAH . 1 1 2 2 LYS HA H 1 . . 1 1 2 2 LYS H H 1 . 0.0 . . . . . . . . . . . . . . 5926 2
118 1DHAH . 1 1 3 3 TYR HA H 1 . . 1 1 3 3 TYR H H 1 . -10.4 . . . . . . . . . . . . . . 5926 2
119 1DHAH . 1 1 4 4 VAL HA H 1 . . 1 1 4 4 VAL H H 1 . 5.0 . . . . . . . . . . . . . . 5926 2
120 1DHAH . 1 1 5 5 CYS HA H 1 . . 1 1 5 5 CYS H H 1 . -0.4 . . . . . . . . . . . . . . 5926 2
121 1DHAH . 1 1 7 7 ILE HA H 1 . . 1 1 7 7 ILE H H 1 . 1.3 . . . . . . . . . . . . . . 5926 2
122 1DHAH . 1 1 8 8 CYS HA H 1 . . 1 1 8 8 CYS H H 1 . 7.4 . . . . . . . . . . . . . . 5926 2
123 1DHAH . 1 1 9 9 GLY HA H 1 . . 1 1 9 9 GLY H H 1 . -7.0 . . . . . . . . . . . . . . 5926 2
124 1DHAH . 1 1 10 10 TYR HA H 1 . . 1 1 10 10 TYR H H 1 . -6.5 . . . . . . . . . . . . . . 5926 2
125 1DHAH . 1 1 11 11 ILE HA H 1 . . 1 1 11 11 ILE H H 1 . 2.0 . . . . . . . . . . . . . . 5926 2
126 1DHAH . 1 1 12 12 TYR HA H 1 . . 1 1 12 12 TYR H H 1 . -4.0 . . . . . . . . . . . . . . 5926 2
127 1DHAH . 1 1 14 14 GLU HA H 1 . . 1 1 14 14 GLU H H 1 . 2.8 . . . . . . . . . . . . . . 5926 2
128 1DHAH . 1 1 15 15 ASP HA H 1 . . 1 1 15 15 ASP H H 1 . -1.5 . . . . . . . . . . . . . . 5926 2
129 1DHAH . 1 1 16 16 ALA HA H 1 . . 1 1 16 16 ALA H H 1 . -5.5 . . . . . . . . . . . . . . 5926 2
130 1DHAH . 1 1 17 17 GLY HA H 1 . . 1 1 17 17 GLY H H 1 . -10.0 . . . . . . . . . . . . . . 5926 2
131 1DHAH . 1 1 18 18 ASP HA H 1 . . 1 1 18 18 ASP H H 1 . 9.9 . . . . . . . . . . . . . . 5926 2
132 1DHAH . 1 1 20 20 ASP HA H 1 . . 1 1 20 20 ASP H H 1 . -2.5 . . . . . . . . . . . . . . 5926 2
133 1DHAH . 1 1 21 21 ASN HA H 1 . . 1 1 21 21 ASN H H 1 . -4.0 . . . . . . . . . . . . . . 5926 2
134 1DHAH . 1 1 23 23 VAL HA H 1 . . 1 1 23 23 VAL H H 1 . 9.5 . . . . . . . . . . . . . . 5926 2
135 1DHAH . 1 1 24 24 SER HA H 1 . . 1 1 24 24 SER H H 1 . -2.8 . . . . . . . . . . . . . . 5926 2
136 1DHAH . 1 1 27 27 THR HA H 1 . . 1 1 27 27 THR H H 1 . 7.4 . . . . . . . . . . . . . . 5926 2
137 1DHAH . 1 1 28 28 LYS HA H 1 . . 1 1 28 28 LYS H H 1 . -6.0 . . . . . . . . . . . . . . 5926 2
138 1DHAH . 1 1 29 29 PHE HA H 1 . . 1 1 29 29 PHE H H 1 . 0.0 . . . . . . . . . . . . . . 5926 2
139 1DHAH . 1 1 30 30 GLU HA H 1 . . 1 1 30 30 GLU H H 1 . -3.2 . . . . . . . . . . . . . . 5926 2
140 1DHAH . 1 1 31 31 GLU HA H 1 . . 1 1 31 31 GLU H H 1 . 0.0 . . . . . . . . . . . . . . 5926 2
141 1DHAH . 1 1 32 32 ILE HA H 1 . . 1 1 32 32 ILE H H 1 . 0.6 . . . . . . . . . . . . . . 5926 2
142 1DHAH . 1 1 35 35 ASP HA H 1 . . 1 1 35 35 ASP H H 1 . 5.0 . . . . . . . . . . . . . . 5926 2
143 1DHAH . 1 1 36 36 TRP HA H 1 . . 1 1 36 36 TRP H H 1 . 2.3 . . . . . . . . . . . . . . 5926 2
144 1DHAH . 1 1 37 37 VAL HA H 1 . . 1 1 37 37 VAL H H 1 . -7.0 . . . . . . . . . . . . . . 5926 2
145 1DHAH . 1 1 40 40 ILE HA H 1 . . 1 1 40 40 ILE H H 1 . 4.1 . . . . . . . . . . . . . . 5926 2
146 1DHAH . 1 1 41 41 CYS HA H 1 . . 1 1 41 41 CYS H H 1 . 4.2 . . . . . . . . . . . . . . 5926 2
147 1DHAH . 1 1 43 43 ALA HA H 1 . . 1 1 43 43 ALA H H 1 . -1.5 . . . . . . . . . . . . . . 5926 2
148 1DHAH . 1 1 45 45 LYS HA H 1 . . 1 1 45 45 LYS H H 1 . -2.1 . . . . . . . . . . . . . . 5926 2
149 1DHAH . 1 1 47 47 GLU HA H 1 . . 1 1 47 47 GLU H H 1 . -6.7 . . . . . . . . . . . . . . 5926 2
150 1DHAH . 1 1 48 48 PHE HA H 1 . . 1 1 48 48 PHE H H 1 . 2.5 . . . . . . . . . . . . . . 5926 2
151 1DHAH . 1 1 49 49 GLU HA H 1 . . 1 1 49 49 GLU H H 1 . 6.7 . . . . . . . . . . . . . . 5926 2
152 1DHAH . 1 1 50 50 LYS HA H 1 . . 1 1 50 50 LYS H H 1 . -5.5 . . . . . . . . . . . . . . 5926 2
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