data_5587
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5587
_Entry.Title
;
Molecular Recognition in Purine-Rich Internal Loops: Thermodynamic, Structural,
and Dynamic Consequences of Purine for Adenine Substitutions in 5'(rGGCAAGCCU)2
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2002-11-13
_Entry.Accession_date 2002-11-14
_Entry.Last_release_date 2002-12-27
_Entry.Original_release_date 2002-12-27
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 B. Znosko . M. . 5587
2 M. Burkard . E. . 5587
3 T. Krugh . R. . 5587
4 D. Turner . H. . 5587
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5587
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'31P chemical shifts' 8 5587
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 . . 2002-12-27 2002-11-14 original author . 5587
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 5586 'related molecule 5'-R(*GP*GP*CP*(P5P)P*AP*GP*CP*CP*U)-3'' 5587
BMRB 5588 'related molecule 5'-R(*GP*GP*CP*(P5P)P*(P5P)P*GP*CP*CP*U)-3'' 5587
BMRB 5614 'related molecule 5'-R(*GP*GP*CP*AP*AP*GP*CP*CP*U)-3'' 5587
PDB 1MV2 'BMRB Entry Tracking System' 5587
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5587
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 22363258
_Citation.DOI .
_Citation.PubMed_ID 1245247
_Citation.Full_citation .
_Citation.Title
;
Molecular Recognition in Purine-Rich Internal Loops: Thermodynamic, Structural,
and Dynamic Consequences of Purine for Adenine Substitutions in 5'(rGGCAAGCCU)2
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 41
_Citation.Journal_issue 50
_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 14978
_Citation.Page_last 14987
_Citation.Year 2002
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 B. Znosko . M. . 5587 1
2 M. Burkard . E. . 5587 1
3 T. Krugh . R. . 5587 1
4 D. Turner . H. . 5587 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
duplex 5587 1
purine 5587 1
'ribonucleic acid' 5587 1
'tandem mismatch' 5587 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_Purine_Rich_Internal_Loop_RNA
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_Purine_Rich_Internal_Loop_RNA
_Assembly.Entry_ID 5587
_Assembly.ID 1
_Assembly.Name 5'-R(*GP*GP*CP*AP*(P5P)P*GP*CP*CP*U)-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 'not present'
_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
duplex 5587 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 5'-R(*GP*GP*CP*AP*(P5P)P*GP*CP*CP*U)-3' 1 $PRIL_RNA . . . native . . . . . 5587 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
. PDB 1MV2 . . . . . . 5587 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
5'-R(*GP*GP*CP*AP*(P5P)P*GP*CP*CP*U)-3' system 5587 1
na abbreviation 5587 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_PRIL_RNA
_Entity.Sf_category entity
_Entity.Sf_framecode PRIL_RNA
_Entity.Entry_ID 5587
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name na
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code GGCAXGCCU
_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 9
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_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
na abbreviation 5587 1
na common 5587 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 . G . 5587 1
2 . G . 5587 1
3 . C . 5587 1
4 . A . 5587 1
5 . P5P . 5587 1
6 . G . 5587 1
7 . C . 5587 1
8 . C . 5587 1
9 . U . 5587 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 5587 1
. G 2 2 5587 1
. C 3 3 5587 1
. A 4 4 5587 1
. P5P 5 5 5587 1
. G 6 6 5587 1
. C 7 7 5587 1
. C 8 8 5587 1
. U 9 9 5587 1
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 5587
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $PRIL_RNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5587 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 5587
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $PRIL_RNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5587 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_P5P
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_P5P
_Chem_comp.Entry_ID 5587
_Chem_comp.ID P5P
_Chem_comp.Provenance .
_Chem_comp.Name 'PURINE RIBOSIDE-5'-MONOPHOSPHATE'
_Chem_comp.Type 'RNA linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code P5P
_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 A
_Chem_comp.Three_letter_code P5P
_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 A
_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 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C10 H13 N4 O7 P'
_Chem_comp.Formula_weight 332.207
_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 1RBN
_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 Jul 25 13:33:28 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
c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5587 P5P
c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5587 P5P
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1 InChI InChI 1.03 5587 P5P
MCWDCZIDTUQRHK-FDDDBJFASA-N InChIKey InChI 1.03 5587 P5P
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23 SMILES_CANONICAL CACTVS 3.341 5587 P5P
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3cncnc23 SMILES CACTVS 3.341 5587 P5P
O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O SMILES ACDLabs 10.04 5587 P5P
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
'[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5587 P5P
9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine 'SYSTEMATIC NAME' ACDLabs 10.04 5587 P5P
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
N1 . N1 . . N . . N 0 . . . . yes no . . . . 18.473 . 25.817 . -4.354 . -0.886 0.457 6.020 1 . 5587 P5P
C2 . C2 . . C . . N 0 . . . . yes no . . . . 19.080 . 25.465 . -5.492 . 0.144 1.055 5.452 2 . 5587 P5P
N3 . N3 . . N . . N 0 . . . . yes no . . . . 18.835 . 25.886 . -6.737 . 0.400 0.948 4.165 3 . 5587 P5P
C4 . C4 . . C . . N 0 . . . . yes no . . . . 17.803 . 26.774 . -6.714 . -0.381 0.217 3.383 4 . 5587 P5P
C5 . C5 . . C . . N 0 . . . . yes no . . . . 17.096 . 27.245 . -5.636 . -1.497 -0.434 3.948 5 . 5587 P5P
C6 . C6 . . C . . N 0 . . . . yes no . . . . 17.460 . 26.713 . -4.391 . -1.723 -0.287 5.317 6 . 5587 P5P
N7 . N7 . . N . . N 0 . . . . yes no . . . . 16.090 . 28.144 . -6.041 . -2.120 -1.097 2.944 7 . 5587 P5P
C8 . C8 . . C . . N 0 . . . . yes no . . . . 16.272 . 28.187 . -7.333 . -1.480 -0.896 1.829 8 . 5587 P5P
N9 . N9 . . N . . N 0 . . . . yes no . . . . 17.262 . 27.416 . -7.725 . -0.403 -0.090 2.046 9 . 5587 P5P
C1' . C1' . . C . . R 0 . . . . no no . . . . 17.714 . 27.376 . -8.971 . 0.559 0.359 1.037 10 . 5587 P5P
C2' . C2' . . C . . R 0 . . . . no no . . . . 17.394 . 28.553 . -9.932 . 1.731 -0.640 0.928 11 . 5587 P5P
O2' . O2' . . O . . N 0 . . . . no no . . . . 17.387 . 28.197 . -11.337 . 2.854 -0.184 1.684 12 . 5587 P5P
C3' . C3' . . C . . S 0 . . . . no no . . . . 18.595 . 29.443 . -9.613 . 2.066 -0.662 -0.579 13 . 5587 P5P
O3' . O3' . . O . . N 0 . . . . no no . . . . 18.876 . 30.293 . -10.736 . 3.406 -0.217 -0.801 14 . 5587 P5P
C4' . C4' . . C . . R 0 . . . . no no . . . . 19.730 . 28.429 . -9.312 . 1.057 0.325 -1.206 15 . 5587 P5P
O4' . O4' . . O . . N 0 . . . . no no . . . . 19.107 . 27.095 . -9.245 . -0.047 0.362 -0.273 16 . 5587 P5P
C5' . C5' . . C . . N 0 . . . . no no . . . . 20.525 . 28.875 . -8.040 . 0.584 -0.179 -2.571 17 . 5587 P5P
O5' . O5' . . O . . N 0 . . . . no no . . . . 21.399 . 30.040 . -8.217 . -0.400 0.714 -3.094 18 . 5587 P5P
P . P . . P . . N 0 . . . . no no . . . . 22.943 . 29.930 . -8.820 . -0.850 0.125 -4.523 19 . 5587 P5P
OP1 . OP1 . . O . . N 0 . . . . no no . . . . 23.448 . 31.207 . -9.429 . -1.415 -1.231 -4.342 20 . 5587 P5P
OP2 . OP2 . . O . . N 0 . . . . no no . . . . 22.971 . 28.732 . -9.717 . -1.965 1.087 -5.173 21 . 5587 P5P
OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 23.809 . 29.601 . -7.477 . 0.427 0.048 -5.499 22 . 5587 P5P
H2 . H2 . . H . . N 0 . . . . no no . . . . 19.893 . 24.727 . -5.389 . 0.801 1.654 6.065 23 . 5587 P5P
H6 . H6 . . H . . N 0 . . . . no no . . . . 16.955 . 26.996 . -3.451 . -2.563 -0.771 5.793 24 . 5587 P5P
H8 . H8 . . H . . N 0 . . . . no no . . . . 15.660 . 28.802 . -8.013 . -1.762 -1.307 0.871 25 . 5587 P5P
H1' . H1' . . H . . N 0 . . . . no no . . . . 17.085 . 26.477 . -9.169 . 0.930 1.354 1.286 26 . 5587 P5P
H2' . H2' . . H . . N 0 . . . . no no . . . . 16.377 . 28.987 . -9.786 . 1.421 -1.629 1.265 27 . 5587 P5P
HO2' . HO2' . . H . . N 0 . . . . no no . . . . 17.191 . 28.917 . -11.924 . 3.570 -0.815 1.528 28 . 5587 P5P
H3' . H3' . . H . . N 0 . . . . no no . . . . 18.442 . 30.137 . -8.754 . 1.924 -1.663 -0.987 29 . 5587 P5P
HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 19.622 . 30.846 . -10.537 . 3.987 -0.854 -0.364 30 . 5587 P5P
H4' . H4' . . H . . N 0 . . . . no no . . . . 20.507 . 28.388 . -10.110 . 1.506 1.313 -1.302 31 . 5587 P5P
H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 19.821 . 29.050 . -7.192 . 1.432 -0.226 -3.254 32 . 5587 P5P
H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 21.110 . 28.016 . -7.635 . 0.151 -1.173 -2.460 33 . 5587 P5P
HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 23.854 . 28.669 . -10.061 . -2.207 0.700 -6.025 34 . 5587 P5P
HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 24.692 . 29.538 . -7.821 . 0.763 0.950 -5.590 35 . 5587 P5P
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 . SING N1 C2 yes N 1 . 5587 P5P
2 . DOUB N1 C6 yes N 2 . 5587 P5P
3 . DOUB C2 N3 yes N 3 . 5587 P5P
4 . SING C2 H2 no N 4 . 5587 P5P
5 . SING N3 C4 yes N 5 . 5587 P5P
6 . DOUB C4 C5 yes N 6 . 5587 P5P
7 . SING C4 N9 yes N 7 . 5587 P5P
8 . SING C5 C6 yes N 8 . 5587 P5P
9 . SING C5 N7 yes N 9 . 5587 P5P
10 . SING C6 H6 no N 10 . 5587 P5P
11 . DOUB N7 C8 yes N 11 . 5587 P5P
12 . SING C8 N9 yes N 12 . 5587 P5P
13 . SING C8 H8 no N 13 . 5587 P5P
14 . SING N9 C1' no N 14 . 5587 P5P
15 . SING C1' C2' no N 15 . 5587 P5P
16 . SING C1' O4' no N 16 . 5587 P5P
17 . SING C1' H1' no N 17 . 5587 P5P
18 . SING C2' O2' no N 18 . 5587 P5P
19 . SING C2' C3' no N 19 . 5587 P5P
20 . SING C2' H2' no N 20 . 5587 P5P
21 . SING O2' HO2' no N 21 . 5587 P5P
22 . SING C3' O3' no N 22 . 5587 P5P
23 . SING C3' C4' no N 23 . 5587 P5P
24 . SING C3' H3' no N 24 . 5587 P5P
25 . SING O3' HO3' no N 25 . 5587 P5P
26 . SING C4' O4' no N 26 . 5587 P5P
27 . SING C4' C5' no N 27 . 5587 P5P
28 . SING C4' H4' no N 28 . 5587 P5P
29 . SING C5' O5' no N 29 . 5587 P5P
30 . SING C5' H5'1 no N 30 . 5587 P5P
31 . SING C5' H5'2 no N 31 . 5587 P5P
32 . SING O5' P no N 32 . 5587 P5P
33 . DOUB P OP1 no N 33 . 5587 P5P
34 . SING P OP2 no N 34 . 5587 P5P
35 . SING P OP3 no N 35 . 5587 P5P
36 . SING OP2 HOP2 no N 36 . 5587 P5P
37 . SING OP3 HOP3 no N 37 . 5587 P5P
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5587
_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 na . . . 1 $PRIL_RNA . . 1 . . mM . . . . 5587 1
2 NaCl . . . . . . . 80 . . mM . . . . 5587 1
3 'phosphate buffer' . . . . . . . 10 . . mM . . . . 5587 1
4 EDTA . . . . . . . 0.5 . . mM . . . . 5587 1
5 H2O . . . . . . . 90 . . % . . . . 5587 1
6 D2O . . . . . . . 10 . . % . . . . 5587 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 5587
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 na . . . 1 $PRIL_RNA . . 2 . . mM . . . . 5587 2
2 NaCl . . . . . . . 80 . . mM . . . . 5587 2
3 'phosphate buffer' . . . . . . . 10 . . mM . . . . 5587 2
4 EDTA . . . . . . . 0.5 . . mM . . . . 5587 2
5 D2O . . . . . . . 99.996 . . % . . . . 5587 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 5587
_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 6.5 . n/a 5587 1
pressure 1 . atm 5587 1
temperature 273 . K 5587 1
stop_
save_
save_sample_cond_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_2
_Sample_condition_list.Entry_ID 5587
_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 7.7 . n/a 5587 2
pressure 1 . atm 5587 2
temperature 303 . K 5587 2
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 5587
_Software.ID 1
_Software.Name VNMR
_Software.Version 5.2
_Software.Details Varian
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 5587 1
stop_
save_
save_FELIX
_Software.Sf_category software
_Software.Sf_framecode FELIX
_Software.Entry_ID 5587
_Software.ID 2
_Software.Name FELIX
_Software.Version 2000
_Software.Details MSI
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5587 2
stop_
save_
save_DISCOVER
_Software.Sf_category software
_Software.Sf_framecode DISCOVER
_Software.Entry_ID 5587
_Software.ID 3
_Software.Name DISCOVER
_Software.Version 95.0
_Software.Details MSI
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 5587 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 5587
_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_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5587
_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 Varian INOVA . 500 . . . 5587 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 5587
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' . 1 $NMR_applied_experiment . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5587 1
stop_
save_
save_NMR_applied_experiment
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_applied_experiment
_NMR_spec_expt.Entry_ID 5587
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '2D NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5587
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5587 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 5587
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 5587 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 G H1 H 1 12.9 . . 1 . . . . . . . . 5587 1
2 . 1 1 1 1 G H5'' H 1 3.99 . . 2 . . . . . . . . 5587 1
3 . 1 1 1 1 G H5' H 1 4.12 . . 2 . . . . . . . . 5587 1
4 . 1 1 1 1 G H4' H 1 4.47 . . 1 . . . . . . . . 5587 1
5 . 1 1 1 1 G H3' H 1 4.62 . . 1 . . . . . . . . 5587 1
6 . 1 1 1 1 G H2' H 1 4.95 . . 1 . . . . . . . . 5587 1
7 . 1 1 1 1 G H1' H 1 5.88 . . 1 . . . . . . . . 5587 1
8 . 1 1 1 1 G H8 H 1 8.1 . . 1 . . . . . . . . 5587 1
9 . 1 1 2 2 G H1 H 1 13.3 . . 1 . . . . . . . . 5587 1
10 . 1 1 2 2 G P P 31 -1.8 . . 1 . . . . . . . . 5587 1
11 . 1 1 2 2 G H5'' H 1 4.2 . . 2 . . . . . . . . 5587 1
12 . 1 1 2 2 G H5' H 1 4.61 . . 2 . . . . . . . . 5587 1
13 . 1 1 2 2 G H4' H 1 4.55 . . 1 . . . . . . . . 5587 1
14 . 1 1 2 2 G H3' H 1 4.64 . . 1 . . . . . . . . 5587 1
15 . 1 1 2 2 G H2' H 1 4.61 . . 1 . . . . . . . . 5587 1
16 . 1 1 2 2 G H1' H 1 5.9 . . 1 . . . . . . . . 5587 1
17 . 1 1 2 2 G H8 H 1 7.55 . . 1 . . . . . . . . 5587 1
18 . 1 1 3 3 C H42 H 1 7.0 . . 1 . . . . . . . . 5587 1
19 . 1 1 3 3 C H41 H 1 8.2 . . 1 . . . . . . . . 5587 1
20 . 1 1 3 3 C P P 31 -1.82 . . 1 . . . . . . . . 5587 1
21 . 1 1 3 3 C H5'' H 1 4.14 . . 2 . . . . . . . . 5587 1
22 . 1 1 3 3 C H5' H 1 4.57 . . 2 . . . . . . . . 5587 1
23 . 1 1 3 3 C H4' H 1 4.56 . . 1 . . . . . . . . 5587 1
24 . 1 1 3 3 C H3' H 1 4.46 . . 1 . . . . . . . . 5587 1
25 . 1 1 3 3 C H2' H 1 4.55 . . 1 . . . . . . . . 5587 1
26 . 1 1 3 3 C H1' H 1 5.52 . . 1 . . . . . . . . 5587 1
27 . 1 1 3 3 C H5 H 1 5.19 . . 1 . . . . . . . . 5587 1
28 . 1 1 3 3 C H6 H 1 7.48 . . 1 . . . . . . . . 5587 1
29 . 1 1 4 4 A P P 31 -2.36 . . 1 . . . . . . . . 5587 1
30 . 1 1 4 4 A H5'' H 1 4.23 . . 2 . . . . . . . . 5587 1
31 . 1 1 4 4 A H5' H 1 4.5 . . 2 . . . . . . . . 5587 1
32 . 1 1 4 4 A H4' H 1 4.54 . . 1 . . . . . . . . 5587 1
33 . 1 1 4 4 A H3' H 1 4.79 . . 1 . . . . . . . . 5587 1
34 . 1 1 4 4 A H2' H 1 4.63 . . 1 . . . . . . . . 5587 1
35 . 1 1 4 4 A H1' H 1 5.97 . . 1 . . . . . . . . 5587 1
36 . 1 1 4 4 A H2 H 1 7.49 . . 1 . . . . . . . . 5587 1
37 . 1 1 4 4 A H8 H 1 8.17 . . 1 . . . . . . . . 5587 1
38 . 1 1 5 5 P5P P P 31 -2.08 . . 1 . . . . . . . . 5587 1
39 . 1 1 5 5 P5P H5'' H 1 4.03 . . 2 . . . . . . . . 5587 1
40 . 1 1 5 5 P5P H5' H 1 4.39 . . 2 . . . . . . . . 5587 1
41 . 1 1 5 5 P5P H4' H 1 4.24 . . 1 . . . . . . . . 5587 1
42 . 1 1 5 5 P5P H3' H 1 4.63 . . 1 . . . . . . . . 5587 1
43 . 1 1 5 5 P5P H2' H 1 4.67 . . 1 . . . . . . . . 5587 1
44 . 1 1 5 5 P5P H1' H 1 5.99 . . 1 . . . . . . . . 5587 1
45 . 1 1 5 5 P5P H2 H 1 8.7 . . 1 . . . . . . . . 5587 1
46 . 1 1 5 5 P5P H8 H 1 8.4 . . 1 . . . . . . . . 5587 1
47 . 1 1 5 5 P5P H6 H 1 9.03 . . 1 . . . . . . . . 5587 1
48 . 1 1 6 6 G H1 H 1 12.8 . . 1 . . . . . . . . 5587 1
49 . 1 1 6 6 G P P 31 -1.93 . . 1 . . . . . . . . 5587 1
50 . 1 1 6 6 G H5' H 1 4.14 . . 2 . . . . . . . . 5587 1
51 . 1 1 6 6 G H4' H 1 4.3 . . 1 . . . . . . . . 5587 1
52 . 1 1 6 6 G H3' H 1 4.38 . . 1 . . . . . . . . 5587 1
53 . 1 1 6 6 G H2' H 1 4.46 . . 1 . . . . . . . . 5587 1
54 . 1 1 6 6 G H1' H 1 5.49 . . 1 . . . . . . . . 5587 1
55 . 1 1 6 6 G H8 H 1 7.5 . . 1 . . . . . . . . 5587 1
56 . 1 1 7 7 C H42 H 1 6.9 . . 1 . . . . . . . . 5587 1
57 . 1 1 7 7 C H41 H 1 8.6 . . 1 . . . . . . . . 5587 1
58 . 1 1 7 7 C P P 31 -1.87 . . 1 . . . . . . . . 5587 1
59 . 1 1 7 7 C H5'' H 1 4.08 . . 2 . . . . . . . . 5587 1
60 . 1 1 7 7 C H5' H 1 4.46 . . 2 . . . . . . . . 5587 1
61 . 1 1 7 7 C H4' H 1 4.14 . . 1 . . . . . . . . 5587 1
62 . 1 1 7 7 C H3' H 1 4.42 . . 1 . . . . . . . . 5587 1
63 . 1 1 7 7 C H2' H 1 4.37 . . 1 . . . . . . . . 5587 1
64 . 1 1 7 7 C H1' H 1 5.5 . . 1 . . . . . . . . 5587 1
65 . 1 1 7 7 C H5 H 1 5.15 . . 1 . . . . . . . . 5587 1
66 . 1 1 7 7 C H6 H 1 7.64 . . 1 . . . . . . . . 5587 1
67 . 1 1 8 8 C H42 H 1 7.0 . . 1 . . . . . . . . 5587 1
68 . 1 1 8 8 C H41 H 1 8.5 . . 1 . . . . . . . . 5587 1
69 . 1 1 8 8 C P P 31 -2.09 . . 1 . . . . . . . . 5587 1
70 . 1 1 8 8 C H5'' H 1 4.07 . . 2 . . . . . . . . 5587 1
71 . 1 1 8 8 C H5' H 1 4.5 . . 2 . . . . . . . . 5587 1
72 . 1 1 8 8 C H4' H 1 4.54 . . 1 . . . . . . . . 5587 1
73 . 1 1 8 8 C H3' H 1 4.31 . . 1 . . . . . . . . 5587 1
74 . 1 1 8 8 C H2' H 1 4.35 . . 1 . . . . . . . . 5587 1
75 . 1 1 8 8 C H1' H 1 5.58 . . 1 . . . . . . . . 5587 1
76 . 1 1 8 8 C H5 H 1 5.44 . . 1 . . . . . . . . 5587 1
77 . 1 1 8 8 C H6 H 1 7.63 . . 1 . . . . . . . . 5587 1
78 . 1 1 9 9 U P P 31 -1.92 . . 1 . . . . . . . . 5587 1
79 . 1 1 9 9 U H5'' H 1 4.03 . . 2 . . . . . . . . 5587 1
80 . 1 1 9 9 U H5' H 1 4.34 . . 2 . . . . . . . . 5587 1
81 . 1 1 9 9 U H3' H 1 4.16 . . 1 . . . . . . . . 5587 1
82 . 1 1 9 9 U H2' H 1 3.96 . . 1 . . . . . . . . 5587 1
83 . 1 1 9 9 U H1' H 1 5.69 . . 1 . . . . . . . . 5587 1
84 . 1 1 9 9 U H5 H 1 5.56 . . 1 . . . . . . . . 5587 1
85 . 1 1 9 9 U H6 H 1 7.74 . . 1 . . . . . . . . 5587 1
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