data_15342
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15342
_Entry.Title
;
NMR SOLUTION STRUCTURE OF THE ANTICODON OF E.coli TRNA-VAL3 WITH 1 MODIFICATION
(cmo5U34)
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2007-06-28
_Entry.Accession_date 2007-06-28
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.8.100
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_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 Franck Vendeix . 'A. P.' . 15342
2 Agnieszka Dziergowska . . . 15342
3 Estella Gustilo . M. . 15342
4 William Graham . D. . 15342
5 Brian Sproat . . . 15342
6 Andrzej Malkiewicz . . . 15342
7 Paul Agris . F. . 15342
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
. 'not applicable' 'not applicable' . 15342
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'ANTICODON STEM LOOP' . 15342
CMO5U . 15342
E.coli . 15342
'RNA HAIRPIN' . 15342
TRNA . 15342
'TRNA DOMAIN' . 15342
'URIDINE 5-OXYACETIC ACID' . 15342
Valine . 15342
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 15342
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 124 15342
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 . . 2008-07-03 2007-06-28 update BMRB 'complete entry citation' 15342
1 . . 2007-07-30 2007-06-28 original author 'original release' 15342
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2JR4 . 15342
PDB 2jrg . 15342
PDB 2JRQ 'BMRB Entry Tracking System' 15342
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 15342
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 18473483
_Citation.Full_citation .
_Citation.Title 'Anticodon domain modifications contribute order to tRNA for ribosome-mediated codon binding'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 47
_Citation.Journal_issue 23
_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 6117
_Citation.Page_last 6129
_Citation.Year 2008
_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 Franck Vendeix . 'A. P.' . 15342 1
2 Agnieszka Dziergowska . . . 15342 1
3 Estella Gustilo . M. . 15342 1
4 William Graham . D. . 15342 1
5 Brian Sproat . . . 15342 1
6 Andrzej Malkiewicz . . . 15342 1
7 Paul Agris . F. . 15342 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'ANTICODON STEM LOOP' 15342 1
ASL 15342 1
CMO5U 15342 1
E.coli 15342 1
'RNA HAIRPIN' 15342 1
TRNA 15342 1
'TRNA DOMAIN' 15342 1
'URIDINE 5-OXYACETIC ACID' 15342 1
Valine 15342 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15342
_Assembly.ID 1
_Assembly.Name '(cmo5U34)-ASL Val3'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds no
_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 ASLval 1 $RNA_CCUCCCUXACAAGGAGG A . yes native no no . . . 15342 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_RNA_CCUCCCUXACAAGGAGG
_Entity.Sf_category entity
_Entity.Sf_framecode RNA_CCUCCCUXACAAGGAGG
_Entity.Entry_ID 15342
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name RNA_CCUCCCUXACAAGGAGG
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code CCUCCCUXACAAGGAGG
_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 yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 17
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 5402.314
_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 27 C . 15342 1
2 28 C . 15342 1
3 29 U . 15342 1
4 30 C . 15342 1
5 31 C . 15342 1
6 32 C . 15342 1
7 33 U . 15342 1
8 34 CM0 . 15342 1
9 35 A . 15342 1
10 36 C . 15342 1
11 37 A . 15342 1
12 38 A . 15342 1
13 39 G . 15342 1
14 40 G . 15342 1
15 41 A . 15342 1
16 42 G . 15342 1
17 43 G . 15342 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
. C 1 1 15342 1
. C 2 2 15342 1
. U 3 3 15342 1
. C 4 4 15342 1
. C 5 5 15342 1
. C 6 6 15342 1
. U 7 7 15342 1
. CM0 8 8 15342 1
. A 9 9 15342 1
. C 10 10 15342 1
. A 11 11 15342 1
. A 12 12 15342 1
. G 13 13 15342 1
. G 14 14 15342 1
. A 15 15 15342 1
. G 16 16 15342 1
. G 17 17 15342 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 15342
_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 $RNA_CCUCCCUXACAAGGAGG . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15342 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 15342
_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 $RNA_CCUCCCUXACAAGGAGG . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15342 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_CM0
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CM0
_Chem_comp.Entry_ID 15342
_Chem_comp.ID CM0
_Chem_comp.Provenance .
_Chem_comp.Name '5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code CM0
_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.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 CM0
_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 .
_Chem_comp.Formula 'C11 H15 N2 O12 P'
_Chem_comp.Formula_weight 398.217
_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
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jun 21 19:09:27 2007
;
_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
1/C11H15N2O12P/c14-6(15)3-23-4-1-13(11(19)12-9(4)18)10-8(17)7(16)5(25-10)2-24-26(20,21)22/h1,5,7-8,10,16-17H,2-3H2,(H,14,15)(H,12,18,19)(H2,20,21,22)/t5-,7-,8-,10-/m1/s1 InChI InChI 1.01 15342 CM0
C(C1C(C(C(N2C=C(C(=O)NC2=O)OCC(=O)O)O1)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.4.2 15342 CM0
C([C@@H]1[C@H]([C@H]([C@H](N2\C=C(/C(=O)NC2=O)\OCC(=O)O)O1)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.4.2 15342 CM0
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 15342 CM0
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O SMILES CACTVS 3.341 15342 CM0
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
'2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxo-pyrimidin-5-yl]oxyethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.4.2 15342 CM0
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
C1' . C1' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C2' . C2' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C3' . C3' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C4' . C4' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C5' . C5' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H1' . H1' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H2' . H2' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H2P . H2P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H3 . H3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H3' . H3' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H3P . H3P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H4' . H4' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H5'1 . H5'1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H5'2 . H5'2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H6 . H6 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H7C1 . H7C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H7C2 . H7C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
H8 . H8 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
HB . HB . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
N3 . N3 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O1P . O1P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O2' . O2' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O2P . O2P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O3' . O3' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O3P . O3P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O4' . O4' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O5 . O5 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O5' . O5' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O8 . O8 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
O9 . O9 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
P . P . . P . N . 0 . . . . no no . . . . . . . . . . . . . . . 15342 CM0
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 P O5' . . . . 15342 CM0
2 . SING P O3P . . . . 15342 CM0
3 . SING O5' C5' . . . . 15342 CM0
4 . DOUB P O1P . . . . 15342 CM0
5 . SING P O2P . . . . 15342 CM0
6 . SING C3' C4' . . . . 15342 CM0
7 . SING C5' C4' . . . . 15342 CM0
8 . SING N1 C2 . . . . 15342 CM0
9 . SING C4' O4' . . . . 15342 CM0
10 . SING C3' C2' . . . . 15342 CM0
11 . DOUB C2 O2 . . . . 15342 CM0
12 . SING C2 N3 . . . . 15342 CM0
13 . SING C5 C4 . . . . 15342 CM0
14 . SING N3 C4 . . . . 15342 CM0
15 . DOUB C4 O4 . . . . 15342 CM0
16 . DOUB C5 C6 . . . . 15342 CM0
17 . SING N1 C6 . . . . 15342 CM0
18 . SING C7 C8 . . . . 15342 CM0
19 . SING C5 O5 . . . . 15342 CM0
20 . SING C7 O5 . . . . 15342 CM0
21 . SING C8 O8 . . . . 15342 CM0
22 . SING N1 C1' . . . . 15342 CM0
23 . SING C2' C1' . . . . 15342 CM0
24 . SING O4' C1' . . . . 15342 CM0
25 . SING C2' O2' . . . . 15342 CM0
26 . DOUB C8 O9 . . . . 15342 CM0
27 . SING C3' O3' . . . . 15342 CM0
28 . SING O2P H2P . . . . 15342 CM0
29 . SING O3P H3P . . . . 15342 CM0
30 . SING C5' H5'1 . . . . 15342 CM0
31 . SING C5' H5'2 . . . . 15342 CM0
32 . SING C4' H4' . . . . 15342 CM0
33 . SING C3' H3' . . . . 15342 CM0
34 . SING C1' H1' . . . . 15342 CM0
35 . SING C2' H2' . . . . 15342 CM0
36 . SING C6 H6 . . . . 15342 CM0
37 . SING N3 H3 . . . . 15342 CM0
38 . SING C7 H7C1 . . . . 15342 CM0
39 . SING C7 H7C2 . . . . 15342 CM0
40 . SING O8 H8 . . . . 15342 CM0
41 . SING O2' HA . . . . 15342 CM0
42 . SING O3' HB . . . . 15342 CM0
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_(cmo5U34)-ASL_Val3_H2O
_Sample.Sf_category sample
_Sample.Sf_framecode (cmo5U34)-ASL_Val3_H2O
_Sample.Entry_ID 15342
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% 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 17mer' 'natural abundance' . . 1 $RNA_CCUCCCUXACAAGGAGG . . . 1.5 2 mM . . . . 15342 1
stop_
save_
save_(cmo5U34)-ASL_Val3_D2O
_Sample.Sf_category sample
_Sample.Sf_framecode (cmo5U34)-ASL_Val3_D2O
_Sample.Entry_ID 15342
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 17mer' 'natural abundance' . . 1 $RNA_CCUCCCUXACAAGGAGG . . . 1.5 2 mM . . . . 15342 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 15342
_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 6.2 . pH 15342 1
pressure 1 . atm 15342 1
temperature 295 . K 15342 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 15342
_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 6.2 . pH 15342 2
pressure 1 . atm 15342 2
temperature 275 . K 15342 2
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Software.Sf_category software
_Software.Sf_framecode xwinnmr
_Software.Entry_ID 15342
_Software.ID 1
_Software.Name xwinnmr
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 15342 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 15342 1
stop_
save_
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 15342
_Software.ID 2
_Software.Name VNMR
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Varian . . 15342 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 15342 2
stop_
save_
save_NMRDraw
_Software.Sf_category software
_Software.Sf_framecode NMRDraw
_Software.Entry_ID 15342
_Software.ID 3
_Software.Name NMRDraw
_Software.Version 3.0
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15342 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 15342 3
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 15342
_Software.ID 4
_Software.Name SPARKY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 15342 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 15342 4
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 15342
_Software.ID 5
_Software.Name CNS
_Software.Version 1.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15342 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 15342 5
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 15342
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 15342
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
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 15342
_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 spectrometer_1 Bruker Avance . 500 . . . 15342 1
2 spectrometer_2 Varian INOVA . 600 . . . 15342 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 15342
_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 1H-1H COSY' no . . . . . . . . . . 2 $(cmo5U34)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15342 1
2 '2D DQF-COSY' no . . . . . . . . . . 2 $(cmo5U34)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15342 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $(cmo5U34)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15342 1
4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $(cmo5U34)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15342 1
5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $(cmo5U34)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15342 1
6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $(cmo5U34)-ASL_Val3_H2O isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15342 1
7 '2D 1H-31P HETCOR' no . . . . . . . . . . 2 $(cmo5U34)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15342 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 15342
_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 water protons . . . . ppm 4.776 na direct 1 . . . . . . . . . 15342 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 15342
_Assigned_chem_shift_list.ID 1
_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 $chemical_shift_reference_1
_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 '2D 1H-1H COSY' . . . 15342 1
6 '2D 1H-1H NOESY' . . . 15342 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 C H1' H 1 5.523 . . . . . . . 27 C H1' . 15342 1
2 . 1 1 1 1 C H2' H 1 4.474 . . . . . . . 27 C H2' . 15342 1
3 . 1 1 1 1 C H3' H 1 4.501 . . . . . . . 27 C H3' . 15342 1
4 . 1 1 1 1 C H4' H 1 4.352 . . . . . . . 27 C H4' . 15342 1
5 . 1 1 1 1 C H5 H 1 6.033 . . . . . . . 27 C H5 . 15342 1
6 . 1 1 1 1 C H5' H 1 4.076 . . . . . . . 27 C H5' . 15342 1
7 . 1 1 1 1 C H5'' H 1 4.915 . . . . . . . 27 C H5'' . 15342 1
8 . 1 1 1 1 C H6 H 1 8.147 . . . . . . . 27 C H6 . 15342 1
9 . 1 1 2 2 C H1' H 1 5.621 . . . . . . . 28 C H1' . 15342 1
10 . 1 1 2 2 C H2' H 1 4.434 . . . . . . . 28 C H2' . 15342 1
11 . 1 1 2 2 C H3' H 1 4.628 . . . . . . . 28 C H3' . 15342 1
12 . 1 1 2 2 C H4' H 1 4.442 . . . . . . . 28 C H4' . 15342 1
13 . 1 1 2 2 C H5 H 1 5.633 . . . . . . . 28 C H5 . 15342 1
14 . 1 1 2 2 C H6 H 1 8.055 . . . . . . . 28 C H6 . 15342 1
15 . 1 1 2 2 C H41 H 1 7.137 . . . . . . . 28 C H41 . 15342 1
16 . 1 1 2 2 C H42 H 1 8.794 . . . . . . . 28 C H42 . 15342 1
17 . 1 1 3 3 U H1' H 1 5.569 . . . . . . . 29 U H1' . 15342 1
18 . 1 1 3 3 U H2' H 1 4.565 . . . . . . . 29 U H2' . 15342 1
19 . 1 1 3 3 U H3 H 1 14.09 . . . . . . . 29 U H3 . 15342 1
20 . 1 1 3 3 U H3' H 1 4.463 . . . . . . . 29 U H3' . 15342 1
21 . 1 1 3 3 U H4' H 1 4.452 . . . . . . . 29 U H4' . 15342 1
22 . 1 1 3 3 U H5 H 1 5.458 . . . . . . . 29 U H5 . 15342 1
23 . 1 1 3 3 U H6 H 1 7.961 . . . . . . . 29 U H6 . 15342 1
24 . 1 1 4 4 C H1' H 1 5.535 . . . . . . . 30 C H1' . 15342 1
25 . 1 1 4 4 C H2' H 1 4.316 . . . . . . . 30 C H2' . 15342 1
26 . 1 1 4 4 C H3' H 1 4.434 . . . . . . . 30 C H3' . 15342 1
27 . 1 1 4 4 C H4' H 1 4.315 . . . . . . . 30 C H4' . 15342 1
28 . 1 1 4 4 C H5 H 1 5.662 . . . . . . . 30 C H5 . 15342 1
29 . 1 1 4 4 C H6 H 1 7.891 . . . . . . . 30 C H6 . 15342 1
30 . 1 1 4 4 C H41 H 1 7.024 . . . . . . . 30 C H41 . 15342 1
31 . 1 1 4 4 C H42 H 1 8.415 . . . . . . . 30 C H42 . 15342 1
32 . 1 1 5 5 C H1' H 1 5.392 . . . . . . . 31 C H1' . 15342 1
33 . 1 1 5 5 C H2' H 1 4.493 . . . . . . . 31 C H2' . 15342 1
34 . 1 1 5 5 C H3' H 1 4.479 . . . . . . . 31 C H3' . 15342 1
35 . 1 1 5 5 C H4' H 1 4.367 . . . . . . . 31 C H4' . 15342 1
36 . 1 1 5 5 C H5 H 1 6.475 . . . . . . . 31 C H5 . 15342 1
37 . 1 1 5 5 C H6 H 1 7.531 . . . . . . . 31 C H6 . 15342 1
38 . 1 1 5 5 C H41 H 1 6.980 . . . . . . . 31 C H41 . 15342 1
39 . 1 1 5 5 C H42 H 1 8.314 . . . . . . . 31 C H42 . 15342 1
40 . 1 1 6 6 C H1' H 1 5.645 . . . . . . . 32 C H1' . 15342 1
41 . 1 1 6 6 C H2' H 1 4.362 . . . . . . . 32 C H2' . 15342 1
42 . 1 1 6 6 C H3' H 1 4.505 . . . . . . . 32 C H3' . 15342 1
43 . 1 1 6 6 C H4' H 1 4.443 . . . . . . . 32 C H4' . 15342 1
44 . 1 1 6 6 C H5 H 1 5.697 . . . . . . . 32 C H5 . 15342 1
45 . 1 1 6 6 C H6 H 1 7.772 . . . . . . . 32 C H6 . 15342 1
46 . 1 1 7 7 U H1' H 1 5.616 . . . . . . . 33 U H1' . 15342 1
47 . 1 1 7 7 U H2' H 1 4.155 . . . . . . . 33 U H2' . 15342 1
48 . 1 1 7 7 U H3' H 1 4.579 . . . . . . . 33 U H3' . 15342 1
49 . 1 1 7 7 U H4' H 1 4.347 . . . . . . . 33 U H4' . 15342 1
50 . 1 1 7 7 U H5 H 1 5.594 . . . . . . . 33 U H5 . 15342 1
51 . 1 1 7 7 U H6 H 1 7.635 . . . . . . . 33 U H6 . 15342 1
52 . 1 1 8 8 CM0 H1' H 1 5.433 . . . . . . . 34 CM0 H1' . 15342 1
53 . 1 1 8 8 CM0 H2' H 1 4.645 . . . . . . . 34 CM0 H2' . 15342 1
54 . 1 1 8 8 CM0 H3' H 1 4.662 . . . . . . . 34 CM0 H3' . 15342 1
55 . 1 1 8 8 CM0 H4' H 1 4.226 . . . . . . . 34 CM0 H4' . 15342 1
56 . 1 1 8 8 CM0 H5' H 1 4.185 . . . . . . . 34 CM0 H5' . 15342 1
57 . 1 1 8 8 CM0 H5'' H 1 4.035 . . . . . . . 34 CM0 H5'' . 15342 1
58 . 1 1 8 8 CM0 H6 H 1 7.318 . . . . . . . 34 CM0 H6 . 15342 1
59 . 1 1 8 8 CM0 H7 H 1 4.235 . . . . . . . 34 CM0 H7 . 15342 1
60 . 1 1 8 8 CM0 H8 H 1 4.235 . . . . . . . 34 CM0 H8 . 15342 1
61 . 1 1 9 9 A H1' H 1 5.872 . . . . . . . 35 A H1' . 15342 1
62 . 1 1 9 9 A H2 H 1 7.842 . . . . . . . 35 A H2 . 15342 1
63 . 1 1 9 9 A H2' H 1 4.545 . . . . . . . 35 A H2' . 15342 1
64 . 1 1 9 9 A H3' H 1 4.381 . . . . . . . 35 A H3' . 15342 1
65 . 1 1 9 9 A H4' H 1 4.236 . . . . . . . 35 A H4' . 15342 1
66 . 1 1 9 9 A H8 H 1 8.173 . . . . . . . 35 A H8 . 15342 1
67 . 1 1 10 10 C H1' H 1 5.603 . . . . . . . 36 C H1' . 15342 1
68 . 1 1 10 10 C H2' H 1 4.425 . . . . . . . 36 C H2' . 15342 1
69 . 1 1 10 10 C H3' H 1 4.507 . . . . . . . 36 C H3' . 15342 1
70 . 1 1 10 10 C H4' H 1 4.572 . . . . . . . 36 C H4' . 15342 1
71 . 1 1 10 10 C H5 H 1 5.638 . . . . . . . 36 C H5 . 15342 1
72 . 1 1 10 10 C H6 H 1 7.524 . . . . . . . 36 C H6 . 15342 1
73 . 1 1 11 11 A H1' H 1 5.833 . . . . . . . 37 A H1' . 15342 1
74 . 1 1 11 11 A H2 H 1 7.745 . . . . . . . 37 A H2 . 15342 1
75 . 1 1 11 11 A H2' H 1 4.557 . . . . . . . 37 A H2' . 15342 1
76 . 1 1 11 11 A H3' H 1 4.516 . . . . . . . 37 A H3' . 15342 1
77 . 1 1 11 11 A H4' H 1 4.419 . . . . . . . 37 A H4' . 15342 1
78 . 1 1 11 11 A H5' H 1 4.396 . . . . . . . 37 A H5' . 15342 1
79 . 1 1 11 11 A H5'' H 1 4.222 . . . . . . . 37 A H5'' . 15342 1
80 . 1 1 11 11 A H8 H 1 8.091 . . . . . . . 37 A H8 . 15342 1
81 . 1 1 12 12 A H1' H 1 5.832 . . . . . . . 38 A H1' . 15342 1
82 . 1 1 12 12 A H2 H 1 8.015 . . . . . . . 38 A H2 . 15342 1
83 . 1 1 12 12 A H2' H 1 4.553 . . . . . . . 38 A H2' . 15342 1
84 . 1 1 12 12 A H3' H 1 4.469 . . . . . . . 38 A H3' . 15342 1
85 . 1 1 12 12 A H4' H 1 4.453 . . . . . . . 38 A H4' . 15342 1
86 . 1 1 12 12 A H8 H 1 7.773 . . . . . . . 38 A H8 . 15342 1
87 . 1 1 13 13 G H1 H 1 12.65 . . . . . . . 39 G H1 . 15342 1
88 . 1 1 13 13 G H1' H 1 5.135 . . . . . . . 39 G H1' . 15342 1
89 . 1 1 13 13 G H2' H 1 4.479 . . . . . . . 39 G H2' . 15342 1
90 . 1 1 13 13 G H3' H 1 4.651 . . . . . . . 39 G H3' . 15342 1
91 . 1 1 13 13 G H4' H 1 4.332 . . . . . . . 39 G H4' . 15342 1
92 . 1 1 13 13 G H5' H 1 4.025 . . . . . . . 39 G H5' . 15342 1
93 . 1 1 13 13 G H5'' H 1 3.998 . . . . . . . 39 G H5'' . 15342 1
94 . 1 1 13 13 G H8 H 1 6.936 . . . . . . . 39 G H8 . 15342 1
95 . 1 1 13 13 G H21 H 1 6.214 . . . . . . . 39 G H21 . 15342 1
96 . 1 1 13 13 G H22 H 1 8.318 . . . . . . . 39 G H22 . 15342 1
97 . 1 1 14 14 G H1 H 1 12.40 . . . . . . . 40 G H1 . 15342 1
98 . 1 1 14 14 G H1' H 1 5.737 . . . . . . . 40 G H1' . 15342 1
99 . 1 1 14 14 G H2' H 1 4.535 . . . . . . . 40 G H2' . 15342 1
100 . 1 1 14 14 G H3' H 1 4.369 . . . . . . . 40 G H3' . 15342 1
101 . 1 1 14 14 G H8 H 1 7.162 . . . . . . . 40 G H8 . 15342 1
102 . 1 1 14 14 G H21 H 1 5.953 . . . . . . . 40 G H21 . 15342 1
103 . 1 1 14 14 G H22 H 1 8.035 . . . . . . . 40 G H22 . 15342 1
104 . 1 1 15 15 A H1' H 1 5.951 . . . . . . . 41 A H1' . 15342 1
105 . 1 1 15 15 A H2 H 1 7.514 . . . . . . . 41 A H2 . 15342 1
106 . 1 1 15 15 A H2' H 1 4.485 . . . . . . . 41 A H2' . 15342 1
107 . 1 1 15 15 A H3' H 1 4.461 . . . . . . . 41 A H3' . 15342 1
108 . 1 1 15 15 A H8 H 1 7.683 . . . . . . . 41 A H8 . 15342 1
109 . 1 1 15 15 A H61 H 1 7.946 . . . . . . . 41 A H61 . 15342 1
110 . 1 1 15 15 A H62 H 1 6.654 . . . . . . . 41 A H62 . 15342 1
111 . 1 1 16 16 G H1 H 1 13.19 . . . . . . . 42 G H1 . 15342 1
112 . 1 1 16 16 G H1' H 1 5.535 . . . . . . . 42 G H1' . 15342 1
113 . 1 1 16 16 G H2' H 1 4.459 . . . . . . . 42 G H2' . 15342 1
114 . 1 1 16 16 G H3' H 1 4.297 . . . . . . . 42 G H3' . 15342 1
115 . 1 1 16 16 G H5' H 1 3.992 . . . . . . . 42 G H5' . 15342 1
116 . 1 1 16 16 G H5'' H 1 3.975 . . . . . . . 42 G H5'' . 15342 1
117 . 1 1 16 16 G H8 H 1 6.995 . . . . . . . 42 G H8 . 15342 1
118 . 1 1 16 16 G H21 H 1 6.153 . . . . . . . 42 G H21 . 15342 1
119 . 1 1 16 16 G H22 H 1 8.604 . . . . . . . 42 G H22 . 15342 1
120 . 1 1 17 17 G H1 H 1 13.44 . . . . . . . 43 G H1 . 15342 1
121 . 1 1 17 17 G H1' H 1 5.846 . . . . . . . 43 G H1' . 15342 1
122 . 1 1 17 17 G H2' H 1 4.022 . . . . . . . 43 G H2' . 15342 1
123 . 1 1 17 17 G H3' H 1 4.185 . . . . . . . 43 G H3' . 15342 1
124 . 1 1 17 17 G H8 H 1 7.241 . . . . . . . 43 G H8 . 15342 1
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