data_31189
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31189
_Entry.Title
;
Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-07-18
_Entry.Accession_date 2024-07-18
_Entry.Last_release_date 2024-07-31
_Entry.Original_release_date 2024-07-31
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_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 J. Chen J. L. . . 31189
2 A. Taghavi A. . . . 31189
3 M. Disney M. D. . . 31189
4 M. Fountain M. A. . . 31189
5 J. Childs-Disney J. L. . . 31189
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
5'CUG/3'GUC . 31189
'CUG repeats' . 31189
DM1 . 31189
RNA . 31189
'myotonic dystrophy type 1' . 31189
'small molecules' . 31189
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31189
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 90 31189
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 . . 2024-08-02 . original BMRB . 31189
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 9CPG 'BMRB Entry Tracking System' 31189
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31189
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 39002937
_Citation.DOI 10.1016/j.bmcl.2024.129888
_Citation.Full_citation .
_Citation.Title
;
Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Bioorg. Med. Chem. Lett.'
_Citation.Journal_name_full .
_Citation.Journal_volume 111
_Citation.Journal_issue .
_Citation.Journal_ASTM BMCLE8
_Citation.Journal_ISSN 1464-3405
_Citation.Journal_CSD 1127
_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 129888
_Citation.Page_last 129888
_Citation.Year 2024
_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 J. Chen J. L. . . 31189 1
2 A. Taghavi A. . . . 31189 1
3 A. Frank A. J. . . 31189 1
4 M. Fountain M. A. . . 31189 1
5 S. Choudhary S. . . . 31189 1
6 S. Roy S. . . . 31189 1
7 J. Childs-Disney J. L. . . 31189 1
8 M. Disney M. D. . . 31189 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31189
_Assembly.ID 1
_Assembly.Name "RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')"
_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 .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 unit_1 1 $entity_1 A A yes . . . . . . 31189 1
2 unit_2 1 $entity_1 B B yes . . . . . . 31189 1
3 unit_3 2 $entity_2 C B no . . . . . . 31189 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31189
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A,B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GACAGCUGCUGUC
;
_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 no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 13
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4133.501
_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 . G . 31189 1
2 . A . 31189 1
3 . C . 31189 1
4 . A . 31189 1
5 . G . 31189 1
6 . C . 31189 1
7 . U . 31189 1
8 . G . 31189 1
9 . C . 31189 1
10 . U . 31189 1
11 . G . 31189 1
12 . U . 31189 1
13 . C . 31189 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
. G 1 1 31189 1
. A 2 2 31189 1
. C 3 3 31189 1
. A 4 4 31189 1
. G 5 5 31189 1
. C 6 6 31189 1
. U 7 7 31189 1
. G 8 8 31189 1
. C 9 9 31189 1
. U 10 10 31189 1
. G 11 11 31189 1
. U 12 12 31189 1
. C 13 13 31189 1
stop_
save_
save_entity_2
_Entity.Sf_category entity
_Entity.Sf_framecode entity_2
_Entity.Entry_ID 31189
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name entity_2
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID A1AZM
_Entity.Nonpolymer_comp_label $chem_comp_A1AZM
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method syn
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 312.327
_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
1 101 A1AZM . 31189 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 31189
_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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31189 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 31189
_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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31189 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_A1AZM
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_A1AZM
_Chem_comp.Entry_ID 31189
_Chem_comp.ID A1AZM
_Chem_comp.Provenance .
_Chem_comp.Name '4-carbamimidamidophenyl 4-carbamimidamidobenzoate'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code A1AZM
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code .
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag no
_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 .
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic .
_Chem_comp.Formula 'C15 H16 N6 O2'
_Chem_comp.Formula_weight 312.327
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
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
C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 38 . 31189 A1AZM
C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 39 . 31189 A1AZM
C11 . C11 . . C . . N . . . . . yes . . . . . . . . . . . . . . 40 . 31189 A1AZM
C12 . C12 . . C . . N . . . . . yes . . . . . . . . . . . . . . 41 . 31189 A1AZM
C13 . C13 . . C . . N . . . . . yes . . . . . . . . . . . . . . 42 . 31189 A1AZM
C14 . C14 . . C . . N . . . . . yes . . . . . . . . . . . . . . 43 . 31189 A1AZM
C15 . C15 . . C . . N . . . . . no . . . . . . . . . . . . . . 44 . 31189 A1AZM
C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 45 . 31189 A1AZM
C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 46 . 31189 A1AZM
C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 47 . 31189 A1AZM
C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 48 . 31189 A1AZM
C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 49 . 31189 A1AZM
C7 . C7 . . C . . N . . . . . no . . . . . . . . . . . . . . 50 . 31189 A1AZM
C8 . C8 . . C . . N . . . . . no . . . . . . . . . . . . . . 51 . 31189 A1AZM
C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 52 . 31189 A1AZM
O1 . O1 . . O . . N . . . . . no . . . . . . . . . . . . . . 53 . 31189 A1AZM
O2 . O2 . . O . . N . . . . . no . . . . . . . . . . . . . . 54 . 31189 A1AZM
N1 . N1 . . N . . N . . . . . no . . . . . . . . . . . . . . 55 . 31189 A1AZM
N2 . N2 . . N . . N . . . . . no . . . . . . . . . . . . . . 56 . 31189 A1AZM
N3 . N3 . . N . . N . . . . . no . . . . . . . . . . . . . . 57 . 31189 A1AZM
N4 . N4 . . N . . N . . . . . no . . . . . . . . . . . . . . 58 . 31189 A1AZM
N5 . N5 . . N . . N . . . . . no . . . . . . . . . . . . . . 59 . 31189 A1AZM
N6 . N6 . . N . . N . . . . . no . . . . . . . . . . . . . . 60 . 31189 A1AZM
H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 61 . 31189 A1AZM
H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 62 . 31189 A1AZM
H7 . H7 . . H . . N . . . . . no . . . . . . . . . . . . . . 63 . 31189 A1AZM
H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 64 . 31189 A1AZM
H6 . H6 . . H . . N . . . . . no . . . . . . . . . . . . . . 65 . 31189 A1AZM
H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 66 . 31189 A1AZM
H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 67 . 31189 A1AZM
H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 68 . 31189 A1AZM
H9 . H9 . . H . . N . . . . . no . . . . . . . . . . . . . . 69 . 31189 A1AZM
H13 . H13 . . H . . N . . . . . no . . . . . . . . . . . . . . 70 . 31189 A1AZM
H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 71 . 31189 A1AZM
H10 . H10 . . H . . N . . . . . no . . . . . . . . . . . . . . 72 . 31189 A1AZM
H14 . H14 . . H . . N . . . . . no . . . . . . . . . . . . . . 73 . 31189 A1AZM
H18 . H18 . . H . . N . . . . . no . . . . . . . . . . . . . . 74 . 31189 A1AZM
H16 . H16 . . H . . N . . . . . no . . . . . . . . . . . . . . 75 . 31189 A1AZM
H15 . H15 . . H . . N . . . . . no . . . . . . . . . . . . . . 76 . 31189 A1AZM
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB N5 C15 no N 40 . 31189 A1AZM
2 . SING N6 C15 no N 41 . 31189 A1AZM
3 . SING C15 N4 no N 42 . 31189 A1AZM
4 . SING N4 C12 no N 43 . 31189 A1AZM
5 . DOUB C11 C12 yes N 44 . 31189 A1AZM
6 . SING C11 C10 yes N 45 . 31189 A1AZM
7 . SING C12 C13 yes N 46 . 31189 A1AZM
8 . DOUB C10 C9 yes N 47 . 31189 A1AZM
9 . DOUB C13 C14 yes N 48 . 31189 A1AZM
10 . SING C9 C14 yes N 49 . 31189 A1AZM
11 . SING C9 C8 no N 50 . 31189 A1AZM
12 . DOUB O2 C8 no N 51 . 31189 A1AZM
13 . SING C8 O1 no N 52 . 31189 A1AZM
14 . SING O1 C5 no N 53 . 31189 A1AZM
15 . DOUB C4 C5 yes N 54 . 31189 A1AZM
16 . SING C4 C3 yes N 55 . 31189 A1AZM
17 . SING C5 C6 yes N 56 . 31189 A1AZM
18 . DOUB C3 C2 yes N 57 . 31189 A1AZM
19 . DOUB C6 C1 yes N 58 . 31189 A1AZM
20 . DOUB N2 C7 no N 59 . 31189 A1AZM
21 . SING C2 C1 yes N 60 . 31189 A1AZM
22 . SING C2 N1 no N 61 . 31189 A1AZM
23 . SING N1 C7 no N 62 . 31189 A1AZM
24 . SING C7 N3 no N 63 . 31189 A1AZM
25 . SING C1 H2 no N 64 . 31189 A1AZM
26 . SING C10 H5 no N 65 . 31189 A1AZM
27 . SING C11 H7 no N 66 . 31189 A1AZM
28 . SING C13 H8 no N 67 . 31189 A1AZM
29 . SING C14 H6 no N 68 . 31189 A1AZM
30 . SING C3 H1 no N 69 . 31189 A1AZM
31 . SING C4 H3 no N 70 . 31189 A1AZM
32 . SING C6 H4 no N 71 . 31189 A1AZM
33 . SING N1 H9 no N 72 . 31189 A1AZM
34 . SING N2 H13 no N 73 . 31189 A1AZM
35 . SING N3 H11 no N 74 . 31189 A1AZM
36 . SING N3 H10 no N 75 . 31189 A1AZM
37 . SING N4 H14 no N 76 . 31189 A1AZM
38 . SING N5 H18 no N 77 . 31189 A1AZM
39 . SING N6 H16 no N 78 . 31189 A1AZM
40 . SING N6 H15 no N 79 . 31189 A1AZM
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31189
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details
;
0.3 mM RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 0.6 mM 4-guanidinophenyl 4-guanidinobenzoate, 5 mM potassium phosphate, 0.25 mM EDTA, 100% D2O
;
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 "RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 31189 1
2 '4-guanidinophenyl 4-guanidinobenzoate' 'natural abundance' . . . . . . 0.6 . . mM . . . . 31189 1
3 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 31189 1
4 EDTA 'natural abundance' . . . . . . 0.25 . . mM . . . . 31189 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 31189
_Sample.ID 2
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details
;
0.3 mM RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 0.6 mM (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, 5 mM potassium phosphate, 0.25 mM EDTA, 95% H2O/5% D2O
;
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 "RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 31189 2
2 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 31189 2
3 EDTA 'natural abundance' . . . . . . 0.25 . . mM . . . . 31189 2
4 (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol 'natural abundance' . . . . . . 0.6 . . mM . . . . 31189 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 31189
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_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' 5 . mM 31189 1
pH 6.0 . pH 31189 1
pressure 1 . atm 31189 1
temperature 298 . K 31189 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID 31189
_Sample_condition_list.ID 2
_Sample_condition_list.Name .
_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' 5 . mM 31189 2
pH 6.0 . pH 31189 2
pressure 1 . atm 31189 2
temperature 279 . K 31189 2
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31189
_Software.ID 1
_Software.Type .
_Software.Name TopSpin
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 31189 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 31189 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31189
_Software.ID 2
_Software.Type .
_Software.Name Amber
_Software.Version 20
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 31189 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 31189 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31189
_Software.ID 3
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version 1.470
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Goddard TD & Kneller DG (2008) SPARKY 3. University of California, San Francisco.' . . 31189 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 31189 3
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 31189
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 31189
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III HD'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 850
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 31189
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
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 Bruker 'AVANCE III' . 700 . . . 31189 1
2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 850 . . . 31189 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 31189
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31189 1
2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31189 1
3 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31189 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 31189
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 water protons . . . . ppm 0.000 na direct 1.0 . . . . . 31189 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 31189
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.01
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D NOESY' . . . 31189 1
2 '2D DQF-COSY' . . . 31189 1
3 '2D NOESY' . . . 31189 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 G H1 H 1 12.656 0.00 . 1 . . . . A 1 G H1 . 31189 1
2 . 1 . 1 1 1 G H1' H 1 5.670 0.00 . 1 . . . . A 1 G H1' . 31189 1
3 . 1 . 1 1 1 G H2' H 1 4.813 0.00 . 1 . . . . A 1 G H2' . 31189 1
4 . 1 . 1 1 1 G H3' H 1 4.654 0.00 . 1 . . . . A 1 G H3' . 31189 1
5 . 1 . 1 1 1 G H4' H 1 4.390 0.00 . 1 . . . . A 1 G H4' . 31189 1
6 . 1 . 1 1 1 G H5'' H 1 3.927 0.00 . 1 . . . . A 1 G H5'' . 31189 1
7 . 1 . 1 1 1 G H8 H 1 8.031 0.00 . 1 . . . . A 1 G H8 . 31189 1
8 . 1 . 1 2 2 A H1' H 1 6.063 0.00 . 1 . . . . A 2 A H1' . 31189 1
9 . 1 . 1 2 2 A H2 H 1 7.823 0.00 . 1 . . . . A 2 A H2 . 31189 1
10 . 1 . 1 2 2 A H2' H 1 4.524 0.00 . 1 . . . . A 2 A H2' . 31189 1
11 . 1 . 1 2 2 A H3' H 1 4.756 0.00 . 1 . . . . A 2 A H3' . 31189 1
12 . 1 . 1 2 2 A H8 H 1 8.154 0.00 . 1 . . . . A 2 A H8 . 31189 1
13 . 1 . 1 3 3 C H1' H 1 5.428 0.00 . 1 . . . . A 3 C H1' . 31189 1
14 . 1 . 1 3 3 C H2' H 1 4.331 0.00 . 1 . . . . A 3 C H2' . 31189 1
15 . 1 . 1 3 3 C H3' H 1 4.495 0.00 . 1 . . . . A 3 C H3' . 31189 1
16 . 1 . 1 3 3 C H5 H 1 5.209 0.00 . 1 . . . . A 3 C H5 . 31189 1
17 . 1 . 1 3 3 C H6 H 1 7.585 0.00 . 1 . . . . A 3 C H6 . 31189 1
18 . 1 . 1 3 3 C H41 H 1 8.317 0.00 . 1 . . . . A 3 C H41 . 31189 1
19 . 1 . 1 3 3 C H42 H 1 6.976 0.00 . 1 . . . . A 3 C H42 . 31189 1
20 . 1 . 1 4 4 A H1' H 1 5.893 0.00 . 1 . . . . A 4 A H1' . 31189 1
21 . 1 . 1 4 4 A H2 H 1 7.054 0.00 . 1 . . . . A 4 A H2 . 31189 1
22 . 1 . 1 4 4 A H2' H 1 4.557 0.00 . 1 . . . . A 4 A H2' . 31189 1
23 . 1 . 1 4 4 A H3' H 1 4.715 0.00 . 1 . . . . A 4 A H3' . 31189 1
24 . 1 . 1 4 4 A H4' H 1 4.487 0.00 . 1 . . . . A 4 A H4' . 31189 1
25 . 1 . 1 4 4 A H8 H 1 7.964 0.00 . 1 . . . . A 4 A H8 . 31189 1
26 . 1 . 1 5 5 G H1 H 1 13.501 0.01 . . . . . . A 5 G H1 . 31189 1
27 . 1 . 1 5 5 G H1' H 1 5.612 0.00 . 1 . . . . A 5 G H1' . 31189 1
28 . 1 . 1 5 5 G H2' H 1 4.340 0.00 . 1 . . . . A 5 G H2' . 31189 1
29 . 1 . 1 5 5 G H3' H 1 4.437 0.00 . 1 . . . . A 5 G H3' . 31189 1
30 . 1 . 1 5 5 G H8 H 1 7.270 0.00 . 1 . . . . A 5 G H8 . 31189 1
31 . 1 . 1 6 6 C H1' H 1 5.496 0.00 . 1 . . . . A 6 C H1' . 31189 1
32 . 1 . 1 6 6 C H2' H 1 4.276 0.00 . 1 . . . . A 6 C H2' . 31189 1
33 . 1 . 1 6 6 C H3' H 1 4.305 0.00 . 1 . . . . A 6 C H3' . 31189 1
34 . 1 . 1 6 6 C H5 H 1 5.134 0.00 . 1 . . . . A 6 C H5 . 31189 1
35 . 1 . 1 6 6 C H6 H 1 7.447 0.00 . 1 . . . . A 6 C H6 . 31189 1
36 . 1 . 1 6 6 C H41 H 1 6.688 0.00 . 1 . . . . A 6 C H41 . 31189 1
37 . 1 . 1 6 6 C H42 H 1 8.372 0.00 . 1 . . . . A 6 C H42 . 31189 1
38 . 1 . 1 7 7 U H1' H 1 5.510 0.00 . 1 . . . . A 7 U H1' . 31189 1
39 . 1 . 1 7 7 U H2' H 1 4.261 0.00 . 1 . . . . A 7 U H2' . 31189 1
40 . 1 . 1 7 7 U H5 H 1 5.446 0.00 . 1 . . . . A 7 U H5 . 31189 1
41 . 1 . 1 7 7 U H6 H 1 7.594 0.00 . 1 . . . . A 7 U H6 . 31189 1
42 . 1 . 1 8 8 G H1 H 1 13.290 0.00 . 1 . . . . A 8 G H1 . 31189 1
43 . 1 . 1 8 8 G H1' H 1 5.715 0.00 . 1 . . . . A 8 G H1' . 31189 1
44 . 1 . 1 8 8 G H2' H 1 4.557 0.00 . 1 . . . . A 8 G H2' . 31189 1
45 . 1 . 1 8 8 G H3' H 1 4.612 0.00 . 1 . . . . A 8 G H3' . 31189 1
46 . 1 . 1 8 8 G H8 H 1 7.803 0.00 . 1 . . . . A 8 G H8 . 31189 1
47 . 1 . 1 9 9 C H1' H 1 5.534 0.00 . 1 . . . . A 9 C H1' . 31189 1
48 . 1 . 1 9 9 C H2' H 1 4.374 0.00 . 1 . . . . A 9 C H2' . 31189 1
49 . 1 . 1 9 9 C H3' H 1 4.442 0.00 . 1 . . . . A 9 C H3' . 31189 1
50 . 1 . 1 9 9 C H5 H 1 5.230 0.00 . 1 . . . . A 9 C H5 . 31189 1
51 . 1 . 1 9 9 C H6 H 1 7.723 0.00 . 1 . . . . A 9 C H6 . 31189 1
52 . 1 . 1 9 9 C H41 H 1 8.614 0.00 . 1 . . . . A 9 C H41 . 31189 1
53 . 1 . 1 9 9 C H42 H 1 6.874 0.00 . 1 . . . . A 9 C H42 . 31189 1
54 . 1 . 1 10 10 U H1' H 1 5.539 0.00 . 1 . . . . A 10 U H1' . 31189 1
55 . 1 . 1 10 10 U H2' H 1 4.649 0.00 . 1 . . . . A 10 U H2' . 31189 1
56 . 1 . 1 10 10 U H3 H 1 13.614 0.00 . 1 . . . . A 10 U H3 . 31189 1
57 . 1 . 1 10 10 U H3' H 1 4.608 0.00 . 1 . . . . A 10 U H3' . 31189 1
58 . 1 . 1 10 10 U H4' H 1 4.559 0.00 . 1 . . . . A 10 U H4' . 31189 1
59 . 1 . 1 10 10 U H5 H 1 5.415 0.00 . 1 . . . . A 10 U H5 . 31189 1
60 . 1 . 1 10 10 U H5'' H 1 4.109 0.00 . 1 . . . . A 10 U H5'' . 31189 1
61 . 1 . 1 10 10 U H6 H 1 7.925 0.00 . 1 . . . . A 10 U H6 . 31189 1
62 . 1 . 1 11 11 G H1 H 1 12.648 0.00 . 1 . . . . A 11 G H1 . 31189 1
63 . 1 . 1 11 11 G H1' H 1 5.782 0.00 . 1 . . . . A 11 G H1' . 31189 1
64 . 1 . 1 11 11 G H2' H 1 4.431 0.00 . 1 . . . . A 11 G H2' . 31189 1
65 . 1 . 1 11 11 G H3' H 1 4.563 0.00 . 1 . . . . A 11 G H3' . 31189 1
66 . 1 . 1 11 11 G H8 H 1 7.754 0.00 . 1 . . . . A 11 G H8 . 31189 1
67 . 1 . 1 12 12 U H1' H 1 5.489 0.00 . 1 . . . . A 12 U H1' . 31189 1
68 . 1 . 1 12 12 U H2' H 1 4.214 0.00 . 1 . . . . A 12 U H2' . 31189 1
69 . 1 . 1 12 12 U H3 H 1 14.641 0.00 . 1 . . . . A 12 U H3 . 31189 1
70 . 1 . 1 12 12 U H3' H 1 4.466 0.00 . 1 . . . . A 12 U H3' . 31189 1
71 . 1 . 1 12 12 U H4' H 1 4.555 0.00 . 1 . . . . A 12 U H4' . 31189 1
72 . 1 . 1 12 12 U H5 H 1 5.110 0.00 . 1 . . . . A 12 U H5 . 31189 1
73 . 1 . 1 12 12 U H5' H 1 4.054 0.00 . 1 . . . . A 12 U H5' . 31189 1
74 . 1 . 1 12 12 U H5'' H 1 4.380 0.00 . 1 . . . . A 12 U H5'' . 31189 1
75 . 1 . 1 12 12 U H6 H 1 7.786 0.00 . 1 . . . . A 12 U H6 . 31189 1
76 . 1 . 1 13 13 C H1' H 1 5.829 0.00 . 1 . . . . A 13 C H1' . 31189 1
77 . 1 . 1 13 13 C H2' H 1 3.951 0.00 . 1 . . . . A 13 C H2' . 31189 1
78 . 1 . 1 13 13 C H3' H 1 4.151 0.00 . 1 . . . . A 13 C H3' . 31189 1
79 . 1 . 1 13 13 C H5 H 1 5.607 0.00 . 1 . . . . A 13 C H5 . 31189 1
80 . 1 . 1 13 13 C H6 H 1 7.711 0.00 . 1 . . . . A 13 C H6 . 31189 1
81 . 1 . 1 13 13 C H41 H 1 8.456 0.00 . 1 . . . . A 13 C H41 . 31189 1
82 . 1 . 1 13 13 C H42 H 1 7.088 0.00 . 1 . . . . A 13 C H42 . 31189 1
83 . 3 . 2 1 1 A1AZM H1 H 1 7.238 0.00 . 1 . . . . B 101 A1AZM H1 . 31189 1
84 . 3 . 2 1 1 A1AZM H2 H 1 7.238 0.00 . 1 . . . . B 101 A1AZM H2 . 31189 1
85 . 3 . 2 1 1 A1AZM H3 H 1 7.321 0.00 . 1 . . . . B 101 A1AZM H3 . 31189 1
86 . 3 . 2 1 1 A1AZM H4 H 1 7.321 0.00 . 1 . . . . B 101 A1AZM H4 . 31189 1
87 . 3 . 2 1 1 A1AZM H5 H 1 8.012 0.00 . 1 . . . . B 101 A1AZM H5 . 31189 1
88 . 3 . 2 1 1 A1AZM H6 H 1 8.012 0.00 . 1 . . . . B 101 A1AZM H6 . 31189 1
89 . 3 . 2 1 1 A1AZM H7 H 1 7.301 0.00 . 1 . . . . B 101 A1AZM H7 . 31189 1
90 . 3 . 2 1 1 A1AZM H8 H 1 7.301 0.00 . 1 . . . . B 101 A1AZM H8 . 31189 1
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