data_34858
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 34858
_Entry.Title
;
Formation of left-handed helices by C2'-fluorinated nucleic acids under physiological salt conditions
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-08-30
_Entry.Accession_date 2023-08-30
_Entry.Last_release_date 2023-12-08
_Entry.Original_release_date 2023-12-08
_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 R. El-Khoury R. . . . 34858
2 C. Cabrero C. . . . 34858
3 S. Movilla S. . . . 34858
4 D. Friedland D. . . . 34858
5 J. Thorpe J. D. . . 34858
6 M. Roman M. . . . 34858
7 M. Orozco M. . . . 34858
8 C. Gonzalez C. . . . 34858
9 M. Damha M. . . . 34858
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
2'F-ANA . 34858
2'F-RNA . 34858
DNA . 34858
Z-DNA . 34858
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 34858
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'19F chemical shifts' 6 34858
'1H chemical shifts' 122 34858
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 . . 2024-09-23 2023-08-30 update BMRB 'update entry citation' 34858
1 . . 2024-06-20 2023-08-30 original author 'original release' 34858
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8QE4 'BMRB Entry Tracking System' 34858
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 34858
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 38874502
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Formation of left-handed helices by C2'-fluorinated nucleic acids under physiological salt conditions
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic acids research'
_Citation.Journal_volume 52
_Citation.Journal_issue 13
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1362-4962
_Citation.Journal_CSD 0353
_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 7414
_Citation.Page_last 7428
_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 Roberto El-Khoury R. . . . 34858 1
2 Cristina Cabrero C. . . . 34858 1
3 Santiago Movilla S. . . . 34858 1
4 Harneesh Kaur H. . . . 34858 1
5 David Friedland D. . . . 34858 1
6 Arnau Dominguez A. . . . 34858 1
7 James Thorpe J. D. . . 34858 1
8 Morgane Roman M. . . . 34858 1
9 Modesto Orozco M. . . . 34858 1
10 Carlos Gonzalez C. . . . 34858 1
11 Masad Damha M. J. . . 34858 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 34858
_Assembly.ID 1
_Assembly.Name "DNA (5'-D(*CP*(FRG)P*CP*(FRG)P*CP*(FRG))-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 . . . . . . 34858 1
2 unit_2 1 $entity_1 B B yes . . . . . . 34858 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 34858
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A,B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
CXCXCX
;
_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 yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 6
_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 1864.178
_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 . DC . 34858 1
2 . GF2 . 34858 1
3 . DC . 34858 1
4 . GF2 . 34858 1
5 . DC . 34858 1
6 . GF2 . 34858 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
. DC 1 1 34858 1
. GF2 2 2 34858 1
. DC 3 3 34858 1
. GF2 4 4 34858 1
. DC 5 5 34858 1
. GF2 6 6 34858 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 34858
_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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34858 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 34858
_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' . . . . . . . . . . . . . . . . 34858 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_GF2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_GF2
_Chem_comp.Entry_ID 34858
_Chem_comp.ID GF2
_Chem_comp.Provenance PDB
_Chem_comp.Name "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)"
_Chem_comp.Type 'DNA LINKING'
_Chem_comp.BMRB_code GF2
_Chem_comp.PDB_code GF2
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code GF2
_Chem_comp.Number_atoms_all 37
_Chem_comp.Number_atoms_nh 24
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code
;
InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1
;
_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 DG
_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 no
_Chem_comp.Formula 'C10 H13 F N5 O7 P'
_Chem_comp.Formula_weight 365.212
_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 Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2KWG
_Chem_comp.Processing_site RCSB
_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_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
;
InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1
;
InChI InChI 1.03 34858 GF2
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F SMILES_CANONICAL CACTVS 3.370 34858 GF2
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 34858 GF2
O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 34858 GF2
ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 34858 GF2
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 34858 GF2
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34858 GF2
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'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 34858 GF2
'[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34858 GF2
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
F F F F . F . . N 0 . . . 1 N N . . . . 7.796 . 6.027 . 31.627 . -1.141 -2.891 -0.423 1 . 34858 GF2
P P P P . P . . N 0 . . . 1 N N . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 34858 GF2
N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 34858 GF2
C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 34858 GF2
N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 34858 GF2
N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 34858 GF2
C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 34858 GF2
C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 34858 GF2
C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 34858 GF2
O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 34858 GF2
N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 34858 GF2
C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 34858 GF2
N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 34858 GF2
C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 34858 GF2
OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 34858 GF2
C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 34858 GF2
OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 34858 GF2
C3' C3' C3' C3' . C . . R 0 . . . 1 N N . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 34858 GF2
O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 34858 GF2
C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 34858 GF2
O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 34858 GF2
C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 34858 GF2
O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 34858 GF2
OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 N Y . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 34858 GF2
HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 34858 GF2
HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 34858 GF2
HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 N N . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 34858 GF2
H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 34858 GF2
H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 34858 GF2
HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 34858 GF2
H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 34858 GF2
H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 34858 GF2
HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 34858 GF2
H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 34858 GF2
H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 34858 GF2
H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . 4.704 . 9.428 . 30.669 . 2.900 -0.003 -1.361 36 . 34858 GF2
HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N Y . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 34858 GF2
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' N N 1 . 34858 GF2
2 . SING N1 C2 N N 2 . 34858 GF2
3 . DOUB C2 N3 N N 3 . 34858 GF2
4 . SING C2 N2 N N 4 . 34858 GF2
5 . SING C4 N3 N N 5 . 34858 GF2
6 . DOUB C5 C4 Y N 6 . 34858 GF2
7 . SING C6 N1 N N 7 . 34858 GF2
8 . SING C6 C5 N N 8 . 34858 GF2
9 . DOUB O6 C6 N N 9 . 34858 GF2
10 . SING N7 C5 Y N 10 . 34858 GF2
11 . DOUB N7 C8 Y N 11 . 34858 GF2
12 . SING C8 N9 Y N 12 . 34858 GF2
13 . SING N9 C4 Y N 13 . 34858 GF2
14 . SING N9 C1' N N 14 . 34858 GF2
15 . SING C1' O4' N N 15 . 34858 GF2
16 . SING OP2 P N N 16 . 34858 GF2
17 . SING C2' F N N 17 . 34858 GF2
18 . SING C2' C1' N N 18 . 34858 GF2
19 . DOUB OP1 P N N 19 . 34858 GF2
20 . SING C3' C2' N N 20 . 34858 GF2
21 . SING C3' C4' N N 21 . 34858 GF2
22 . SING O3' C3' N N 22 . 34858 GF2
23 . SING C4' O4' N N 23 . 34858 GF2
24 . SING C5' C4' N N 24 . 34858 GF2
25 . SING O5' C5' N N 25 . 34858 GF2
26 . SING P OP3 N N 26 . 34858 GF2
27 . SING N1 HN1 N N 27 . 34858 GF2
28 . SING N2 HN2 N N 28 . 34858 GF2
29 . SING N2 HN2A N N 29 . 34858 GF2
30 . SING C8 H8 N N 30 . 34858 GF2
31 . SING C1' H1' N N 31 . 34858 GF2
32 . SING OP2 HOP2 N N 32 . 34858 GF2
33 . SING C2' H2' N N 33 . 34858 GF2
34 . SING C3' H3' N N 34 . 34858 GF2
35 . SING O3' HO3' N N 35 . 34858 GF2
36 . SING C4' H4' N N 36 . 34858 GF2
37 . SING C5' H5' N N 37 . 34858 GF2
38 . SING C5' H5'A N N 38 . 34858 GF2
39 . SING OP3 HOP3 N N 39 . 34858 GF2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 34858
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details "0.5 M DNA (5'-D(*CP*(FRG)P*CP*(FRG)P*CP*(FRG))-3'), 90% H2O/10% D2O"
_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 "DNA (5'-D(*CP*(FRG)P*CP*(FRG)P*CP*(FRG))-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . M . . . . 34858 1
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 34858
_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' 10 . mM 34858 1
pH 7 . pH 34858 1
pressure 1 . atm 34858 1
temperature 278 . K 34858 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 34858
_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' . . 34858 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 34858 1
processing . 34858 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 34858
_Software.ID 2
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Goddard & Kneller' . . 34858 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 34858 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 34858
_Software.ID 3
_Software.Type .
_Software.Name Amber
_Software.Version .
_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' . . 34858 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 34858 3
'structure calculation' . 34858 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 34858
_Software.ID 4
_Software.Type .
_Software.Name MOLMOL
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Koradi, Billeter and Wuthrich' . . 34858 4
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 34858 4
stop_
save_
save_software_5
_Software.Sf_category software
_Software.Sf_framecode software_5
_Software.Entry_ID 34858
_Software.ID 5
_Software.Type .
_Software.Name 3DNA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Lu & Olson' . . 34858 5
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 34858 5
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 34858
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Neo AVANCE'
_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 34858
_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 'Neo AVANCE' . 600 . . . 34858 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 34858
_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 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34858 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34858 1
3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34858 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 34858
_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
F 19 DSS fluorine . . . . ppm 0.000 internal direct 1.0 . . . . . 34858 1
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34858 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 34858
_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 .
_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 NOESY' . . . 34858 1
2 '2D 1H-1H TOCSY' . . . 34858 1
3 '2D 1H-1H COSY' . . . 34858 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 DC H1' H 1 5.799 0.005 . . . . . . A 1 DC H1' . 34858 1
2 . 1 . 1 1 1 DC H2' H 1 1.652 0.002 . . . . . . A 1 DC H2' . 34858 1
3 . 1 . 1 1 1 DC H2'' H 1 2.398 0.002 . . . . . . A 1 DC H2'' . 34858 1
4 . 1 . 1 1 1 DC H3' H 1 4.578 0.001 . . . . . . A 1 DC H3' . 34858 1
5 . 1 . 1 1 1 DC H4' H 1 3.735 0.001 . . . . . . A 1 DC H4' . 34858 1
6 . 1 . 1 1 1 DC H5 H 1 5.807 0.000 . . . . . . A 1 DC H5 . 34858 1
7 . 1 . 1 1 1 DC H5' H 1 2.564 0.001 . . . . . . A 1 DC H5' . 34858 1
8 . 1 . 1 1 1 DC H5'' H 1 3.128 0.003 . . . . . . A 1 DC H5'' . 34858 1
9 . 1 . 1 1 1 DC H6 H 1 7.474 0.002 . . . . . . A 1 DC H6 . 34858 1
10 . 1 . 1 1 1 DC H41 H 1 7.040 0.002 . . . . . . A 1 DC H41 . 34858 1
11 . 1 . 1 1 1 DC H42 H 1 8.302 0.002 . . . . . . A 1 DC H42 . 34858 1
12 . 1 . 1 2 2 GF2 H1' H 1 6.216 0.001 . . . . . . A 2 GF2 H1' . 34858 1
13 . 1 . 1 2 2 GF2 H2' H 1 5.287 0.000 . . . . . . A 2 GF2 H2' . 34858 1
14 . 1 . 1 2 2 GF2 H3' H 1 5.257 0.006 . . . . . . A 2 GF2 H3' . 34858 1
15 . 1 . 1 2 2 GF2 H4' H 1 4.329 0.001 . . . . . . A 2 GF2 H4' . 34858 1
16 . 1 . 1 2 2 GF2 H5' H 1 4.110 0.000 . . . . . . A 2 GF2 H5' . 34858 1
17 . 1 . 1 2 2 GF2 H5'A H 1 4.172 0.002 . . . . . . A 2 GF2 H5'A . 34858 1
18 . 1 . 1 2 2 GF2 H8 H 1 7.849 0.001 . . . . . . A 2 GF2 H8 . 34858 1
19 . 1 . 1 2 2 GF2 F F 19 -116.621 0.002 . . . . . . A 2 GF2 F . 34858 1
20 . 1 . 1 2 2 GF2 HN1 H 1 13.264 0.002 . . . . . . A 2 GF2 HN1 . 34858 1
21 . 1 . 1 2 2 GF2 HN2 H 1 6.838 0.002 . . . . . . A 2 GF2 HN2 . 34858 1
22 . 1 . 1 2 2 GF2 HN2A H 1 8.415 0.003 . . . . . . A 2 GF2 HN2A . 34858 1
23 . 1 . 1 3 3 DC H1' H 1 5.732 0.003 . . . . . . A 3 DC H1' . 34858 1
24 . 1 . 1 3 3 DC H2' H 1 1.726 0.003 . . . . . . A 3 DC H2' . 34858 1
25 . 1 . 1 3 3 DC H2'' H 1 2.612 0.003 . . . . . . A 3 DC H2'' . 34858 1
26 . 1 . 1 3 3 DC H3' H 1 4.854 0.002 . . . . . . A 3 DC H3' . 34858 1
27 . 1 . 1 3 3 DC H4' H 1 3.877 0.003 . . . . . . A 3 DC H4' . 34858 1
28 . 1 . 1 3 3 DC H5 H 1 5.052 0.001 . . . . . . A 3 DC H5 . 34858 1
29 . 1 . 1 3 3 DC H5' H 1 2.629 0.000 . . . . . . A 3 DC H5' . 34858 1
30 . 1 . 1 3 3 DC H5'' H 1 3.888 0.003 . . . . . . A 3 DC H5'' . 34858 1
31 . 1 . 1 3 3 DC H6 H 1 7.410 0.003 . . . . . . A 3 DC H6 . 34858 1
32 . 1 . 1 3 3 DC H41 H 1 6.607 0.002 . . . . . . A 3 DC H41 . 34858 1
33 . 1 . 1 3 3 DC H42 H 1 8.396 0.005 . . . . . . A 3 DC H42 . 34858 1
34 . 1 . 1 4 4 GF2 H1' H 1 6.246 0.005 . . . . . . A 4 GF2 H1' . 34858 1
35 . 1 . 1 4 4 GF2 H2' H 1 5.309 0.000 . . . . . . A 4 GF2 H2' . 34858 1
36 . 1 . 1 4 4 GF2 H3' H 1 5.235 0.005 . . . . . . A 4 GF2 H3' . 34858 1
37 . 1 . 1 4 4 GF2 H4' H 1 4.327 0.000 . . . . . . A 4 GF2 H4' . 34858 1
38 . 1 . 1 4 4 GF2 H5' H 1 4.156 0.002 . . . . . . A 4 GF2 H5' . 34858 1
39 . 1 . 1 4 4 GF2 H5'A H 1 4.221 0.002 . . . . . . A 4 GF2 H5'A . 34858 1
40 . 1 . 1 4 4 GF2 H8 H 1 7.913 0.001 . . . . . . A 4 GF2 H8 . 34858 1
41 . 1 . 1 4 4 GF2 F F 19 -116.776 0.000 . . . . . . A 4 GF2 F . 34858 1
42 . 1 . 1 4 4 GF2 HN1 H 1 13.264 0.002 . . . . . . A 4 GF2 HN1 . 34858 1
43 . 1 . 1 4 4 GF2 HN2 H 1 6.761 0.003 . . . . . . A 4 GF2 HN2 . 34858 1
44 . 1 . 1 4 4 GF2 HN2A H 1 8.450 0.002 . . . . . . A 4 GF2 HN2A . 34858 1
45 . 1 . 1 5 5 DC H1' H 1 5.882 0.003 . . . . . . A 5 DC H1' . 34858 1
46 . 1 . 1 5 5 DC H2' H 1 1.770 0.006 . . . . . . A 5 DC H2' . 34858 1
47 . 1 . 1 5 5 DC H2'' H 1 2.651 0.005 . . . . . . A 5 DC H2'' . 34858 1
48 . 1 . 1 5 5 DC H3' H 1 4.862 0.003 . . . . . . A 5 DC H3' . 34858 1
49 . 1 . 1 5 5 DC H4' H 1 4.006 0.001 . . . . . . A 5 DC H4' . 34858 1
50 . 1 . 1 5 5 DC H5 H 1 5.173 0.001 . . . . . . A 5 DC H5 . 34858 1
51 . 1 . 1 5 5 DC H5' H 1 2.746 0.002 . . . . . . A 5 DC H5' . 34858 1
52 . 1 . 1 5 5 DC H5'' H 1 3.907 0.003 . . . . . . A 5 DC H5'' . 34858 1
53 . 1 . 1 5 5 DC H6 H 1 7.485 0.002 . . . . . . A 5 DC H6 . 34858 1
54 . 1 . 1 5 5 DC H41 H 1 6.685 0.004 . . . . . . A 5 DC H41 . 34858 1
55 . 1 . 1 5 5 DC H42 H 1 8.548 0.002 . . . . . . A 5 DC H42 . 34858 1
56 . 1 . 1 6 6 GF2 H1' H 1 6.193 0.001 . . . . . . A 6 GF2 H1' . 34858 1
57 . 1 . 1 6 6 GF2 H2' H 1 5.539 0.000 . . . . . . A 6 GF2 H2' . 34858 1
58 . 1 . 1 6 6 GF2 H3' H 1 5.210 0.001 . . . . . . A 6 GF2 H3' . 34858 1
59 . 1 . 1 6 6 GF2 H4' H 1 4.269 0.001 . . . . . . A 6 GF2 H4' . 34858 1
60 . 1 . 1 6 6 GF2 H5' H 1 4.204 0.001 . . . . . . A 6 GF2 H5' . 34858 1
61 . 1 . 1 6 6 GF2 H5'A H 1 4.253 0.000 . . . . . . A 6 GF2 H5'A . 34858 1
62 . 1 . 1 6 6 GF2 H8 H 1 7.876 0.001 . . . . . . A 6 GF2 H8 . 34858 1
63 . 1 . 1 6 6 GF2 F F 19 -121.944 0.001 . . . . . . A 6 GF2 F . 34858 1
64 . 1 . 1 6 6 GF2 HN1 H 1 13.398 0.001 . . . . . . A 6 GF2 HN1 . 34858 1
65 . 2 . 1 1 1 DC H1' H 1 5.799 0.005 . . . . . . B 7 DC H1' . 34858 1
66 . 2 . 1 1 1 DC H2' H 1 1.652 0.002 . . . . . . B 7 DC H2' . 34858 1
67 . 2 . 1 1 1 DC H2'' H 1 2.398 0.002 . . . . . . B 7 DC H2'' . 34858 1
68 . 2 . 1 1 1 DC H3' H 1 4.578 0.001 . . . . . . B 7 DC H3' . 34858 1
69 . 2 . 1 1 1 DC H4' H 1 3.735 0.001 . . . . . . B 7 DC H4' . 34858 1
70 . 2 . 1 1 1 DC H5 H 1 5.807 0.000 . . . . . . B 7 DC H5 . 34858 1
71 . 2 . 1 1 1 DC H5' H 1 2.564 0.001 . . . . . . B 7 DC H5' . 34858 1
72 . 2 . 1 1 1 DC H5'' H 1 3.128 0.003 . . . . . . B 7 DC H5'' . 34858 1
73 . 2 . 1 1 1 DC H6 H 1 7.474 0.002 . . . . . . B 7 DC H6 . 34858 1
74 . 2 . 1 1 1 DC H41 H 1 7.040 0.002 . . . . . . B 7 DC H41 . 34858 1
75 . 2 . 1 1 1 DC H42 H 1 8.302 0.002 . . . . . . B 7 DC H42 . 34858 1
76 . 2 . 1 2 2 GF2 H1' H 1 6.216 0.001 . . . . . . B 8 GF2 H1' . 34858 1
77 . 2 . 1 2 2 GF2 H2' H 1 5.287 0.000 . . . . . . B 8 GF2 H2' . 34858 1
78 . 2 . 1 2 2 GF2 H3' H 1 5.257 0.006 . . . . . . B 8 GF2 H3' . 34858 1
79 . 2 . 1 2 2 GF2 H4' H 1 4.329 0.001 . . . . . . B 8 GF2 H4' . 34858 1
80 . 2 . 1 2 2 GF2 H5' H 1 4.110 0.000 . . . . . . B 8 GF2 H5' . 34858 1
81 . 2 . 1 2 2 GF2 H5'A H 1 4.172 0.002 . . . . . . B 8 GF2 H5'A . 34858 1
82 . 2 . 1 2 2 GF2 H8 H 1 7.849 0.001 . . . . . . B 8 GF2 H8 . 34858 1
83 . 2 . 1 2 2 GF2 F F 19 -116.621 0.002 . . . . . . B 8 GF2 F . 34858 1
84 . 2 . 1 2 2 GF2 HN1 H 1 13.264 0.002 . . . . . . B 8 GF2 HN1 . 34858 1
85 . 2 . 1 2 2 GF2 HN2 H 1 6.838 0.002 . . . . . . B 8 GF2 HN2 . 34858 1
86 . 2 . 1 2 2 GF2 HN2A H 1 8.415 0.003 . . . . . . B 8 GF2 HN2A . 34858 1
87 . 2 . 1 3 3 DC H1' H 1 5.732 0.003 . . . . . . B 9 DC H1' . 34858 1
88 . 2 . 1 3 3 DC H2' H 1 1.726 0.003 . . . . . . B 9 DC H2' . 34858 1
89 . 2 . 1 3 3 DC H2'' H 1 2.612 0.003 . . . . . . B 9 DC H2'' . 34858 1
90 . 2 . 1 3 3 DC H3' H 1 4.854 0.002 . . . . . . B 9 DC H3' . 34858 1
91 . 2 . 1 3 3 DC H4' H 1 3.877 0.003 . . . . . . B 9 DC H4' . 34858 1
92 . 2 . 1 3 3 DC H5 H 1 5.052 0.001 . . . . . . B 9 DC H5 . 34858 1
93 . 2 . 1 3 3 DC H5' H 1 2.629 0.000 . . . . . . B 9 DC H5' . 34858 1
94 . 2 . 1 3 3 DC H5'' H 1 3.888 0.003 . . . . . . B 9 DC H5'' . 34858 1
95 . 2 . 1 3 3 DC H6 H 1 7.410 0.003 . . . . . . B 9 DC H6 . 34858 1
96 . 2 . 1 3 3 DC H41 H 1 6.607 0.002 . . . . . . B 9 DC H41 . 34858 1
97 . 2 . 1 3 3 DC H42 H 1 8.396 0.005 . . . . . . B 9 DC H42 . 34858 1
98 . 2 . 1 4 4 GF2 H1' H 1 6.246 0.005 . . . . . . B 10 GF2 H1' . 34858 1
99 . 2 . 1 4 4 GF2 H2' H 1 5.309 0.000 . . . . . . B 10 GF2 H2' . 34858 1
100 . 2 . 1 4 4 GF2 H3' H 1 5.235 0.005 . . . . . . B 10 GF2 H3' . 34858 1
101 . 2 . 1 4 4 GF2 H4' H 1 4.327 0.000 . . . . . . B 10 GF2 H4' . 34858 1
102 . 2 . 1 4 4 GF2 H5' H 1 4.156 0.002 . . . . . . B 10 GF2 H5' . 34858 1
103 . 2 . 1 4 4 GF2 H5'A H 1 4.221 0.002 . . . . . . B 10 GF2 H5'A . 34858 1
104 . 2 . 1 4 4 GF2 H8 H 1 7.913 0.001 . . . . . . B 10 GF2 H8 . 34858 1
105 . 2 . 1 4 4 GF2 F F 19 -116.776 0.000 . . . . . . B 10 GF2 F . 34858 1
106 . 2 . 1 4 4 GF2 HN1 H 1 13.264 0.002 . . . . . . B 10 GF2 HN1 . 34858 1
107 . 2 . 1 4 4 GF2 HN2 H 1 6.761 0.003 . . . . . . B 10 GF2 HN2 . 34858 1
108 . 2 . 1 4 4 GF2 HN2A H 1 8.450 0.002 . . . . . . B 10 GF2 HN2A . 34858 1
109 . 2 . 1 5 5 DC H1' H 1 5.882 0.003 . . . . . . B 11 DC H1' . 34858 1
110 . 2 . 1 5 5 DC H2' H 1 1.770 0.006 . . . . . . B 11 DC H2' . 34858 1
111 . 2 . 1 5 5 DC H2'' H 1 2.651 0.005 . . . . . . B 11 DC H2'' . 34858 1
112 . 2 . 1 5 5 DC H3' H 1 4.862 0.003 . . . . . . B 11 DC H3' . 34858 1
113 . 2 . 1 5 5 DC H4' H 1 4.006 0.001 . . . . . . B 11 DC H4' . 34858 1
114 . 2 . 1 5 5 DC H5 H 1 5.173 0.001 . . . . . . B 11 DC H5 . 34858 1
115 . 2 . 1 5 5 DC H5' H 1 2.746 0.002 . . . . . . B 11 DC H5' . 34858 1
116 . 2 . 1 5 5 DC H5'' H 1 3.907 0.003 . . . . . . B 11 DC H5'' . 34858 1
117 . 2 . 1 5 5 DC H6 H 1 7.485 0.002 . . . . . . B 11 DC H6 . 34858 1
118 . 2 . 1 5 5 DC H41 H 1 6.685 0.004 . . . . . . B 11 DC H41 . 34858 1
119 . 2 . 1 5 5 DC H42 H 1 8.548 0.002 . . . . . . B 11 DC H42 . 34858 1
120 . 2 . 1 6 6 GF2 H1' H 1 6.193 0.001 . . . . . . B 12 GF2 H1' . 34858 1
121 . 2 . 1 6 6 GF2 H2' H 1 5.539 0.000 . . . . . . B 12 GF2 H2' . 34858 1
122 . 2 . 1 6 6 GF2 H3' H 1 5.210 0.001 . . . . . . B 12 GF2 H3' . 34858 1
123 . 2 . 1 6 6 GF2 H4' H 1 4.269 0.001 . . . . . . B 12 GF2 H4' . 34858 1
124 . 2 . 1 6 6 GF2 H5' H 1 4.204 0.001 . . . . . . B 12 GF2 H5' . 34858 1
125 . 2 . 1 6 6 GF2 H5'A H 1 4.253 0.000 . . . . . . B 12 GF2 H5'A . 34858 1
126 . 2 . 1 6 6 GF2 H8 H 1 7.876 0.001 . . . . . . B 12 GF2 H8 . 34858 1
127 . 2 . 1 6 6 GF2 F F 19 -121.944 0.001 . . . . . . B 12 GF2 F . 34858 1
128 . 2 . 1 6 6 GF2 HN1 H 1 13.398 0.001 . . . . . . B 12 GF2 HN1 . 34858 1
stop_
save_