data_34158
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NtiPr polyamide in complex with 5'CGATGTACTACG3
;
_BMRB_accession_number 34158
_BMRB_flat_file_name bmr34158.str
_Entry_type original
_Submission_date 2017-07-06
_Accession_date 2017-07-06
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Padroni G. . .
2 Parkinson J. . .
3 Burley G. A. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 22
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 378
"13C chemical shifts" 130
"31P chemical shifts" 22
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2018-02-22 update BMRB 'update entry citation'
2017-12-14 original author 'original release'
stop_
_Original_release_date 2017-08-02
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structural basis of DNA duplex distortion induced by thiazole-containing hairpin polyamides.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 29194552
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Padroni Giacomo . .
2 Parkinson John A. .
3 Fox Keith R. .
4 Burley Glenn A. .
stop_
_Journal_abbreviation 'Nucleic Acids Res.'
_Journal_name_full 'Nucleic acids research'
_Journal_volume 46
_Journal_issue 1
_Journal_ISSN 1362-4962
_Journal_CSD 0353
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 42
_Page_last 53
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')"
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'entity_1, 1' $entity_1
'entity_1, 2' $entity_1
'entity_2, 1' $entity_9U2
'entity_3, 1' $entity_PYB
'entity_3, 2' $entity_PYB
'entity_3, 3' $entity_PYB
'entity_4, 1' $entity_ABU
'entity_5, 1' $entity_IMT
'entity_3, 4' $entity_PYB
'entity_3, 5' $entity_PYB
'entity_3, 6' $entity_PYB
'entity_6, 1' $entity_9T8
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')"
_Molecular_mass 3582.424
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 12
_Mol_residue_sequence
;
XGATGTACATCG
;
loop_
_Residue_seq_code
_Residue_label
1 DCZ 2 DG 3 DA 4 DT 5 DG
6 DT 7 DA 8 DC 9 DA 10 DT
11 DC 12 DG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_DCZ
_Saveframe_category polymer_residue
_Mol_type 'DNA OH 5 PRIME TERMINUS'
_Name_common 2'-DEOXYCYTIDINE
_BMRB_code DCZ
_PDB_code DCZ
_Standard_residue_derivative .
_Molecular_mass 227.217
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N1 N1 N . 0 . ?
C2 C2 C . 0 . ?
N3 N3 N . 0 . ?
C4 C4 C . 0 . ?
C5 C5 C . 0 . ?
C6 C6 C . 0 . ?
O2 O2 O . 0 . ?
N4 N4 N . 0 . ?
C1' C1' C . 0 . ?
C2' C2' C . 0 . ?
C3' C3' C . 0 . ?
C4' C4' C . 0 . ?
O4' O4' O . 0 . ?
O3' O3' O . 0 . ?
C5' C5' C . 0 . ?
O5' O5' O . 0 . ?
H5 H5 H . 0 . ?
H6 H6 H . 0 . ?
HN41 HN41 H . 0 . ?
HN42 HN42 H . 0 . ?
H1' H1' H . 0 . ?
H2'1 H2'1 H . 0 . ?
H2'2 H2'2 H . 0 . ?
H3' H3' H . 0 . ?
H4' H4' H . 0 . ?
HO3' HO3' H . 0 . ?
H5'1 H5'1 H . 0 . ?
H5'2 H5'2 H . 0 . ?
HO51 HO51 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N1 C2 ? ?
SING N1 C6 ? ?
SING N1 C1' ? ?
SING C2 N3 ? ?
DOUB C2 O2 ? ?
DOUB N3 C4 ? ?
SING C4 C5 ? ?
SING C4 N4 ? ?
DOUB C5 C6 ? ?
SING C5 H5 ? ?
SING C6 H6 ? ?
SING N4 HN41 ? ?
SING N4 HN42 ? ?
SING C1' C2' ? ?
SING C1' O4' ? ?
SING C1' H1' ? ?
SING C2' C3' ? ?
SING C2' H2'1 ? ?
SING C2' H2'2 ? ?
SING C3' C4' ? ?
SING C3' O3' ? ?
SING C3' H3' ? ?
SING C4' O4' ? ?
SING C4' C5' ? ?
SING C4' H4' ? ?
SING O3' HO3' ? ?
SING C5' O5' ? ?
SING C5' H5'1 ? ?
SING C5' H5'2 ? ?
SING O5' HO51 ? ?
stop_
save_
#############
# Ligands #
#############
save_9U2
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 5-propan-2-yl-1,3-thiazole-4-carbaldehyde
_BMRB_code 9U2
_PDB_code 9U2
_Molecular_mass 155.217
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
O81 O81 O . 0 . ?
C81 C81 C . 0 . ?
C82 C82 C . 0 . ?
C84 C84 C . 0 . ?
C85 C85 C . 0 . ?
S81 S81 S . 0 . ?
C83 C83 C . 0 . ?
N81 N81 N . 0 . ?
CM8 CM8 C . 0 . ?
CM9 CM9 C . 0 . ?
H1 H1 H . 0 . ?
H85 H85 H . 0 . ?
H83 H83 H . 0 . ?
H882 H882 H . 0 . ?
H883 H883 H . 0 . ?
H881 H881 H . 0 . ?
H992 H992 H . 0 . ?
H993 H993 H . 0 . ?
H991 H991 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C83 S81 ? ?
DOUB C83 N81 ? ?
SING S81 C84 ? ?
SING N81 C82 ? ?
DOUB C84 C82 ? ?
SING C84 C85 ? ?
SING C82 C81 ? ?
SING CM8 C85 ? ?
SING C85 CM9 ? ?
DOUB C81 O81 ? ?
SING C81 H1 ? ?
SING C85 H85 ? ?
SING C83 H83 ? ?
SING CM8 H882 ? ?
SING CM8 H883 ? ?
SING CM8 H881 ? ?
SING CM9 H992 ? ?
SING CM9 H993 ? ?
SING CM9 H991 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
save_PYB
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common '4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID'
_BMRB_code PYB
_PDB_code PYB
_Molecular_mass 140.140
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
CB1 CB1 C . 0 . ?
CB CB C . 0 . ?
CG1 CG1 C . 0 . ?
NG2 NG2 N . 0 . ?
CD CD C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
HN2 HN2 H . 0 . ?
HB1 HB1 H . 0 . ?
HB HB H . 0 . ?
HD1 HD1 H . 0 . ?
HD2 HD2 H . 0 . ?
HD3 HD3 H . 0 . ?
HXT HXT H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N H ? ?
SING N HN2 ? ?
SING CA CB1 ? ?
DOUB CA CB ? ?
DOUB CB1 CG1 ? ?
SING CB1 HB1 ? ?
SING CB NG2 ? ?
SING CB HB ? ?
SING CG1 NG2 ? ?
SING CG1 C ? ?
SING NG2 CD ? ?
SING CD HD1 ? ?
SING CD HD2 ? ?
SING CD HD3 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
save_ABU
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'GAMMA-AMINO-BUTANOIC ACID'
_BMRB_code ABU
_PDB_code ABU
_Molecular_mass 103.120
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
CB CB C . 0 . ?
CG CG C . 0 . ?
CD CD C . 0 . ?
OE1 OE1 O . 0 . ?
OE2 OE2 O . 0 . ?
H H H . 0 . ?
HN2 HN2 H . 0 . ?
HA1 HA1 H . 0 . ?
HA2 HA2 H . 0 . ?
HB1 HB1 H . 0 . ?
HB2 HB2 H . 0 . ?
HG1 HG1 H . 0 . ?
HG2 HG2 H . 0 . ?
HE2 HE2 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N H ? ?
SING N HN2 ? ?
SING CA CB ? ?
SING CA HA1 ? ?
SING CA HA2 ? ?
SING CB CG ? ?
SING CB HB1 ? ?
SING CB HB2 ? ?
SING CG CD ? ?
SING CG HG1 ? ?
SING CG HG2 ? ?
DOUB CD OE1 ? ?
SING CD OE2 ? ?
SING OE2 HE2 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
save_IMT
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common '4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID'
_BMRB_code IMT
_PDB_code IMT
_Molecular_mass 141.128
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
NB1 NB1 N . 0 . ?
CB CB C . 0 . ?
CG1 CG1 C . 0 . ?
NG2 NG2 N . 0 . ?
CD CD C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
HN2 HN2 H . 0 . ?
H H H . 0 . ?
HB HB H . 0 . ?
HD1 HD1 H . 0 . ?
HD2 HD2 H . 0 . ?
HD3 HD3 H . 0 . ?
HXT HXT H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N HN2 ? ?
SING N H ? ?
SING CA NB1 ? ?
DOUB CA CB ? ?
DOUB NB1 CG1 ? ?
SING CB NG2 ? ?
SING CB HB ? ?
SING CG1 NG2 ? ?
SING CG1 C ? ?
SING NG2 CD ? ?
SING CD HD1 ? ?
SING CD HD2 ? ?
SING CD HD3 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
save_9T8
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
_BMRB_code 9T8
_PDB_code 9T8
_Molecular_mass 175.272
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C01 C01 C . 0 . ?
N02 N02 N . 0 . ?
C03 C03 C . 0 . ?
C05 C05 C . 0 . ?
C06 C06 C . 0 . ?
C07 C07 C . 0 . ?
C04 C04 C . 0 . ?
N01 N01 N . 1 . ?
C02 C02 C . 0 . ?
N03 N03 N . 1 . ?
C08 C08 C . 0 . ?
O01 O01 O . 0 . ?
H006 H006 H . 0 . ?
H004 H004 H . 0 . ?
H005 H005 H . 0 . ?
HN02 HN02 H . 0 . ?
H031 H031 H . 0 . ?
H032 H032 H . 0 . ?
H052 H052 H . 0 . ?
H051 H051 H . 0 . ?
H072 H072 H . 0 . ?
H071 H071 H . 0 . ?
H042 H042 H . 0 . ?
H041 H041 H . 0 . ?
HN01 HN01 H . 0 . ?
H001 H001 H . 0 . ?
H002 H002 H . 0 . ?
H003 H003 H . 0 . ?
H1 H1 H . 0 . ?
H2 H2 H . 0 . ?
HN03 HN03 H . 0 . ?
H081 H081 H . 0 . ?
H082 H082 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C01 N01 ? ?
SING N01 C03 ? ?
SING N01 C02 ? ?
SING C03 C04 ? ?
SING C04 C05 ? ?
SING C05 N02 ? ?
SING N02 C06 ? ?
DOUB C06 O01 ? ?
SING C06 C07 ? ?
SING C07 C08 ? ?
SING C08 N03 ? ?
SING C01 H006 ? ?
SING C01 H004 ? ?
SING C01 H005 ? ?
SING N02 HN02 ? ?
SING C03 H031 ? ?
SING C03 H032 ? ?
SING C05 H052 ? ?
SING C05 H051 ? ?
SING C07 H072 ? ?
SING C07 H071 ? ?
SING C04 H042 ? ?
SING C04 H041 ? ?
SING N01 HN01 ? ?
SING C02 H001 ? ?
SING C02 H002 ? ?
SING C02 H003 ? ?
SING N03 H1 ? ?
SING N03 H2 ? ?
SING N03 HN03 ? ?
SING C08 H081 ? ?
SING C08 H082 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$entity_1 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details "1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA7, 90% H2O/10% D2O"
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.3 mM 'natural abundance'
PA7 1.3 mM 'natural abundance'
Phosphate 100 mM 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details "1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA7, 100% D2O"
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.3 mM 'natural abundance'
PA7 1.3 mM 'natural abundance'
Phosphate 100 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name AMBER
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . .
stop_
loop_
_Task
refinement
'structure calculation'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name MARDIGRAS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'N. Ulyanov' . .
stop_
loop_
_Task
'geometry optimization'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2
save_
save_2D_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_2
save_
save_2D_1H-13C_HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_2
save_
save_1H-31PCOSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-31PCOSY
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 100 . mM
pH 7.4 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
TSP H 1 protons ppm 0 internal direct . . . 1.0
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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_1, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 DCZ H1' H 5.758 0.000 .
2 1 1 DCZ H3' H 4.704 0.001 .
3 1 1 DCZ H4' H 4.064 0.000 .
4 1 1 DCZ H5 H 5.862 0.000 .
5 1 1 DCZ H6 H 7.585 0.000 .
6 1 1 DCZ C1' C 85.374 0.000 .
7 1 1 DCZ C3' C 75.649 0.000 .
8 1 1 DCZ C4' C 85.759 0.000 .
9 1 1 DCZ C5 C 96.912 0.000 .
10 1 1 DCZ C6 C 140.437 0.000 .
11 2 2 DG H1' H 5.453 0.000 .
12 2 2 DG H3' H 5.040 0.002 .
13 2 2 DG H4' H 4.328 0.001 .
14 2 2 DG C1' C 81.373 0.000 .
15 2 2 DG C3' C 76.572 0.000 .
16 2 2 DG C4' C 84.687 0.000 .
17 2 2 DG P P -1.090 0.000 .
18 3 3 DA H1' H 6.357 0.000 .
19 3 3 DA H2 H 7.976 0.000 .
20 3 3 DA H3' H 5.133 0.001 .
21 3 3 DA H4' H 4.522 0.001 .
22 3 3 DA H8 H 8.443 0.000 .
23 3 3 DA C1' C 81.955 0.000 .
24 3 3 DA C2 C 151.981 0.000 .
25 3 3 DA C3' C 77.360 0.000 .
26 3 3 DA C4' C 85.122 0.000 .
27 3 3 DA C8 C 138.761 0.000 .
28 3 3 DA P P -0.869 0.003 .
29 4 4 DT H1' H 5.773 0.000 .
30 4 4 DT H3' H 5.052 0.001 .
31 4 4 DT H4' H 4.273 0.001 .
32 4 4 DT H6 H 7.434 0.000 .
33 4 4 DT H71 H 1.560 0.000 .
34 4 4 DT H72 H 1.560 0.000 .
35 4 4 DT H73 H 1.560 0.000 .
36 4 4 DT C1' C 83.365 0.000 .
37 4 4 DT C3' C 75.603 0.000 .
38 4 4 DT C4' C 82.914 0.000 .
39 4 4 DT C6 C 136.294 0.000 .
40 4 4 DT C7 C 11.354 0.000 .
41 4 4 DT P P -1.460 0.001 .
42 5 5 DG H1' H 5.906 0.000 .
43 5 5 DG H3' H 5.053 0.001 .
44 5 5 DG H4' H 4.280 0.002 .
45 5 5 DG C1' C 82.664 0.000 .
46 5 5 DG C3' C 78.686 0.000 .
47 5 5 DG C4' C 85.095 0.000 .
48 5 5 DG P P -0.418 0.001 .
49 6 6 DT H1' H 4.943 0.000 .
50 6 6 DT H3' H 4.581 0.002 .
51 6 6 DT H4' H 2.489 0.001 .
52 6 6 DT H6 H 6.964 0.000 .
53 6 6 DT H71 H 1.316 0.000 .
54 6 6 DT H72 H 1.316 0.000 .
55 6 6 DT H73 H 1.316 0.000 .
56 6 6 DT C1' C 81.648 0.000 .
57 6 6 DT C3' C 73.432 0.000 .
58 6 6 DT C4' C 81.150 0.000 .
59 6 6 DT C6 C 135.816 0.000 .
60 6 6 DT C7 C 11.555 0.000 .
61 6 6 DT P P -1.032 0.000 .
62 7 7 DA H1' H 5.526 0.000 .
63 7 7 DA H2 H 8.031 0.000 .
64 7 7 DA H3' H 4.679 0.002 .
65 7 7 DA H4' H 2.959 0.000 .
66 7 7 DA H8 H 8.124 0.000 .
67 7 7 DA C1' C 81.525 0.000 .
68 7 7 DA C2 C 152.388 0.000 .
69 7 7 DA C3' C 76.598 0.000 .
70 7 7 DA C4' C 83.232 0.000 .
71 7 7 DA C8 C 139.787 0.000 .
72 7 7 DA P P -1.887 0.000 .
73 8 8 DC H1' H 5.331 0.000 .
74 8 8 DC H3' H 4.551 0.004 .
75 8 8 DC H4' H 2.247 0.000 .
76 8 8 DC H5 H 5.269 0.000 .
77 8 8 DC H6 H 6.888 0.000 .
78 8 8 DC C1' C 81.570 0.000 .
79 8 8 DC C3' C 72.912 0.000 .
80 8 8 DC C4' C 80.842 0.000 .
81 8 8 DC C5 C 96.282 0.000 .
82 8 8 DC C6 C 139.878 0.000 .
83 8 8 DC P P -1.891 0.000 .
84 9 9 DA H1' H 5.559 0.000 .
85 9 9 DA H2 H 7.729 0.000 .
86 9 9 DA H3' H 4.653 0.006 .
87 9 9 DA H4' H 2.647 0.000 .
88 9 9 DA H8 H 8.293 0.000 .
89 9 9 DA C1' C 80.482 0.000 .
90 9 9 DA C2 C 151.465 0.000 .
91 9 9 DA C3' C 74.231 0.000 .
92 9 9 DA C4' C 82.449 0.000 .
93 9 9 DA C8 C 139.418 0.000 .
94 9 9 DA P P -1.940 0.000 .
95 10 10 DT H1' H 5.691 0.000 .
96 10 10 DT H3' H 4.764 0.000 .
97 10 10 DT H4' H 3.909 0.002 .
98 10 10 DT H71 H 1.442 0.000 .
99 10 10 DT H72 H 1.442 0.000 .
100 10 10 DT H73 H 1.442 0.000 .
101 10 10 DT C1' C 81.447 0.000 .
102 10 10 DT C3' C 73.023 0.000 .
103 10 10 DT C4' C 81.740 0.000 .
104 10 10 DT C7 C 11.307 0.000 .
105 10 10 DT P P -1.837 0.000 .
106 11 11 DC H1' H 5.741 0.000 .
107 11 11 DC H4' H 4.115 0.001 .
108 11 11 DC H5 H 5.613 0.000 .
109 11 11 DC H6 H 7.414 0.000 .
110 11 11 DC C1' C 83.687 0.000 .
111 11 11 DC C4' C 82.795 0.000 .
112 11 11 DC C5 C 95.989 0.000 .
113 11 11 DC C6 C 141.090 0.000 .
114 11 11 DC P P -1.189 0.001 .
115 12 12 DG H1' H 6.143 0.000 .
116 12 12 DG H3' H 4.680 0.000 .
117 12 12 DG H4' H 4.179 0.001 .
118 12 12 DG H8 H 7.928 0.000 .
119 12 12 DG C1' C 82.045 0.000 .
120 12 12 DG C3' C 70.929 0.000 .
121 12 12 DG C4' C 85.284 0.000 .
122 12 12 DG C8 C 136.308 0.000 .
123 12 12 DG P P -0.964 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_1, 2'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 13 1 DCZ H1' H 5.746 0.000 .
2 13 1 DCZ H3' H 4.723 0.001 .
3 13 1 DCZ H5 H 5.897 0.000 .
4 13 1 DCZ H6 H 7.639 0.000 .
5 13 1 DCZ C1' C 85.212 0.000 .
6 13 1 DCZ C3' C 75.058 0.000 .
7 13 1 DCZ C5 C 96.814 0.000 .
8 13 1 DCZ C6 C 140.529 0.000 .
9 14 2 DG H1' H 5.666 0.000 .
10 14 2 DG H3' H 5.046 0.002 .
11 14 2 DG H4' H 4.370 0.002 .
12 14 2 DG C1' C 81.435 0.000 .
13 14 2 DG C3' C 77.235 0.000 .
14 14 2 DG C4' C 84.706 0.000 .
15 14 2 DG P P -1.099 0.002 .
16 15 3 DA H1' H 6.329 0.000 .
17 15 3 DA H2 H 7.892 0.000 .
18 15 3 DA H3' H 5.106 0.002 .
19 15 3 DA H4' H 4.508 0.001 .
20 15 3 DA H8 H 8.321 0.000 .
21 15 3 DA C1' C 82.207 0.000 .
22 15 3 DA C2 C 152.264 0.000 .
23 15 3 DA C3' C 77.082 0.000 .
24 15 3 DA C4' C 84.889 0.000 .
25 15 3 DA C8 C 138.514 0.000 .
26 15 3 DA P P -1.176 0.001 .
27 16 4 DT H1' H 5.621 0.000 .
28 16 4 DT H3' H 4.928 0.003 .
29 16 4 DT H4' H 4.141 0.001 .
30 16 4 DT H6 H 7.279 0.000 .
31 16 4 DT H71 H 1.524 0.000 .
32 16 4 DT H72 H 1.524 0.000 .
33 16 4 DT H73 H 1.524 0.000 .
34 16 4 DT C1' C 82.388 0.000 .
35 16 4 DT C3' C 73.211 0.000 .
36 16 4 DT C4' C 82.200 0.000 .
37 16 4 DT C6 C 136.129 0.000 .
38 16 4 DT C7 C 11.383 0.000 .
39 16 4 DT P P -1.350 0.000 .
40 17 5 DG H1' H 5.786 0.000 .
41 17 5 DG H3' H 5.000 0.001 .
42 17 5 DG H4' H 4.267 0.001 .
43 17 5 DG C1' C 82.651 0.000 .
44 17 5 DG C3' C 78.245 0.000 .
45 17 5 DG C4' C 84.880 0.000 .
46 17 5 DG P P -0.481 0.004 .
47 18 6 DT H1' H 5.210 0.000 .
48 18 6 DT H3' H 4.626 0.003 .
49 18 6 DT H4' H 2.051 0.000 .
50 18 6 DT H6 H 6.979 0.000 .
51 18 6 DT H71 H 1.446 0.000 .
52 18 6 DT H72 H 1.446 0.000 .
53 18 6 DT H73 H 1.446 0.000 .
54 18 6 DT C1' C 81.941 0.000 .
55 18 6 DT C3' C 73.881 0.000 .
56 18 6 DT C4' C 81.463 0.000 .
57 18 6 DT C6 C 136.439 0.000 .
58 18 6 DT C7 C 12.156 0.000 .
59 18 6 DT P P -1.562 0.000 .
60 19 7 DA H1' H 5.506 0.000 .
61 19 7 DA H2 H 8.050 0.000 .
62 19 7 DA H3' H 4.671 0.001 .
63 19 7 DA H4' H 2.642 0.000 .
64 19 7 DA H8 H 8.143 0.000 .
65 19 7 DA C1' C 80.861 0.000 .
66 19 7 DA C2 C 151.930 0.000 .
67 19 7 DA C3' C 75.491 0.000 .
68 19 7 DA C4' C 82.696 0.000 .
69 19 7 DA C8 C 139.555 0.000 .
70 19 7 DA P P -1.615 0.000 .
71 20 8 DC H1' H 5.349 0.000 .
72 20 8 DC H3' H 4.561 0.001 .
73 20 8 DC H4' H 2.347 0.000 .
74 20 8 DC H5 H 5.287 0.000 .
75 20 8 DC H6 H 6.899 0.000 .
76 20 8 DC C1' C 81.570 0.000 .
77 20 8 DC C3' C 73.055 0.000 .
78 20 8 DC C4' C 81.030 0.000 .
79 20 8 DC C5 C 96.235 0.000 .
80 20 8 DC C6 C 139.707 0.000 .
81 20 8 DC P P -2.006 0.000 .
82 21 9 DA H1' H 5.456 0.000 .
83 21 9 DA H2 H 7.738 0.000 .
84 21 9 DA H3' H 4.639 0.000 .
85 21 9 DA H4' H 2.783 0.000 .
86 21 9 DA C1' C 80.566 0.000 .
87 21 9 DA C2 C 150.877 0.000 .
88 21 9 DA C3' C 74.060 0.000 .
89 21 9 DA C4' C 82.519 0.000 .
90 21 9 DA P P -1.945 0.000 .
91 22 10 DT H1' H 5.729 0.000 .
92 22 10 DT H3' H 4.771 0.001 .
93 22 10 DT H4' H 3.754 0.002 .
94 22 10 DT H71 H 1.354 0.000 .
95 22 10 DT H72 H 1.354 0.000 .
96 22 10 DT H73 H 1.354 0.000 .
97 22 10 DT C1' C 81.428 0.000 .
98 22 10 DT C3' C 73.568 0.000 .
99 22 10 DT C4' C 82.054 0.000 .
100 22 10 DT C7 C 11.216 0.000 .
101 22 10 DT P P -2.092 0.000 .
102 23 11 DC H1' H 5.495 0.000 .
103 23 11 DC H3' H 4.829 0.010 .
104 23 11 DC H4' H 4.120 0.001 .
105 23 11 DC H5 H 5.647 0.000 .
106 23 11 DC H6 H 7.463 0.000 .
107 23 11 DC C1' C 84.063 0.000 .
108 23 11 DC C3' C 73.938 0.000 .
109 23 11 DC C4' C 83.447 0.000 .
110 23 11 DC C5 C 96.165 0.000 .
111 23 11 DC C6 C 141.160 0.000 .
112 23 11 DC P P -1.360 0.002 .
113 24 12 DG H1' H 6.171 0.000 .
114 24 12 DG H3' H 4.675 0.000 .
115 24 12 DG H4' H 4.167 0.001 .
116 24 12 DG H8 H 7.943 0.000 .
117 24 12 DG C1' C 82.207 0.000 .
118 24 12 DG C3' C 70.669 0.000 .
119 24 12 DG C4' C 85.167 0.000 .
120 24 12 DG C8 C 136.480 0.000 .
121 24 12 DG P P -0.519 0.001 .
stop_
save_
save_assigned_chemical_shifts_1_3
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_2, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 100 1 9U2 H83 H 8.868 0.000 .
2 100 1 9U2 H85 H 4.143 0.000 .
3 100 1 9U2 H881 H 1.290 0.000 .
4 100 1 9U2 H991 H 1.535 0.000 .
5 100 1 9U2 C83 C 151.886 0.000 .
6 100 1 9U2 C85 C 27.604 0.000 .
7 100 1 9U2 CM8 C 25.154 0.000 .
8 100 1 9U2 CM9 C 24.496 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_4
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 101 1 PYB HB1 H 5.992 0.000 .
2 101 1 PYB HB H 7.663 0.000 .
3 101 1 PYB HD1 H 3.929 0.000 .
4 101 1 PYB CB1 C 103.988 0.000 .
5 101 1 PYB CB C 120.992 0.000 .
6 101 1 PYB CD C 37.633 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_5
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 2'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 102 1 PYB HB1 H 6.266 0.000 .
2 102 1 PYB HB H 7.625 0.000 .
3 102 1 PYB HD1 H 3.784 0.000 .
4 102 1 PYB CB1 C 102.624 0.000 .
5 102 1 PYB CB C 121.756 0.000 .
6 102 1 PYB CD C 37.252 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_6
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 3'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 103 1 PYB HB1 H 6.451 0.000 .
2 103 1 PYB HB H 7.094 0.000 .
3 103 1 PYB HD1 H 3.576 0.000 .
4 103 1 PYB CB1 C 105.277 0.000 .
5 103 1 PYB CB C 118.964 0.000 .
6 103 1 PYB CD C 36.267 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_8
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_5, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 105 1 IMT HB H 7.467 0.000 .
2 105 1 IMT HD1 H 3.955 0.000 .
3 105 1 IMT CB C 113.935 0.000 .
4 105 1 IMT CD C 36.401 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_9
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 4'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 106 1 PYB HB1 H 6.178 0.000 .
2 106 1 PYB HB H 7.629 0.000 .
3 106 1 PYB HD1 H 3.882 0.000 .
4 106 1 PYB CB1 C 104.328 0.000 .
5 106 1 PYB CB C 121.874 0.000 .
6 106 1 PYB CD C 37.725 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_10
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 5'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 107 1 PYB HB1 H 6.414 0.000 .
2 107 1 PYB HB H 7.506 0.000 .
3 107 1 PYB HD1 H 3.701 0.000 .
4 107 1 PYB CB1 C 102.464 0.000 .
5 107 1 PYB CB C 121.920 0.000 .
6 107 1 PYB CD C 37.058 0.000 .
stop_
save_
save_assigned_chemical_shifts_1_11
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 6'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 108 1 PYB HB1 H 6.318 0.000 .
2 108 1 PYB HB H 7.046 0.000 .
3 108 1 PYB HD1 H 3.562 0.000 .
4 108 1 PYB C C 36.572 0.000 .
5 108 1 PYB CB1 C 106.578 0.000 .
6 108 1 PYB CB C 119.914 0.000 .
7 108 1 PYB CD C 36.572 0.000 .
stop_
save_
save_assigned_chemical_shifts_2_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_1, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 DCZ H1' H 5.760 0.001 .
2 1 1 DCZ H2'1 H 1.855 0.001 .
3 1 1 DCZ H2'2 H 2.372 0.001 .
4 1 1 DCZ H3' H 4.708 0.000 .
5 1 1 DCZ H4' H 4.062 0.001 .
6 1 1 DCZ H5 H 5.872 0.002 .
7 1 1 DCZ H6 H 7.586 0.001 .
8 2 2 DG H1 H 12.892 0.001 .
9 2 2 DG H1' H 5.440 0.002 .
10 2 2 DG H2' H 2.767 0.001 .
11 2 2 DG H2'' H 2.856 0.000 .
12 2 2 DG H3' H 5.033 0.000 .
13 2 2 DG H4' H 4.321 0.001 .
14 2 2 DG H8 H 8.017 0.000 .
15 3 3 DA H1' H 6.352 0.001 .
16 3 3 DA H2 H 7.977 0.001 .
17 3 3 DA H2' H 2.827 0.000 .
18 3 3 DA H2'' H 3.009 0.001 .
19 3 3 DA H3' H 5.128 0.001 .
20 3 3 DA H4' H 4.521 0.001 .
21 3 3 DA H8 H 8.437 0.001 .
22 4 4 DT H1' H 5.768 0.001 .
23 4 4 DT H2' H 2.509 0.001 .
24 4 4 DT H2'' H 2.606 0.000 .
25 4 4 DT H3 H 13.721 0.001 .
26 4 4 DT H3' H 5.044 0.001 .
27 4 4 DT H4' H 4.267 0.002 .
28 4 4 DT H6 H 7.425 0.000 .
29 4 4 DT H71 H 1.556 0.001 .
30 4 4 DT H72 H 1.556 0.001 .
31 4 4 DT H73 H 1.556 0.001 .
32 5 5 DG H1 H 12.468 0.001 .
33 5 5 DG H1' H 5.897 0.001 .
34 5 5 DG H2' H 2.639 0.001 .
35 5 5 DG H3' H 5.046 0.000 .
36 5 5 DG H4' H 4.275 0.001 .
37 5 5 DG H8 H 8.018 0.001 .
38 5 5 DG H21 H 8.273 0.002 .
39 5 5 DG H22 H 6.593 0.001 .
40 6 6 DT H1' H 4.934 0.001 .
41 6 6 DT H2' H 1.724 0.001 .
42 6 6 DT H2'' H 2.234 0.002 .
43 6 6 DT H3 H 12.431 0.001 .
44 6 6 DT H3' H 4.574 0.001 .
45 6 6 DT H4' H 2.474 0.001 .
46 6 6 DT H6 H 6.952 0.001 .
47 6 6 DT H71 H 1.310 0.001 .
48 6 6 DT H72 H 1.310 0.001 .
49 6 6 DT H73 H 1.310 0.001 .
50 7 7 DA H1' H 5.518 0.001 .
51 7 7 DA H2 H 8.042 0.002 .
52 7 7 DA H2' H 2.222 0.001 .
53 7 7 DA H2'' H 2.684 0.002 .
54 7 7 DA H3' H 4.675 0.002 .
55 7 7 DA H4' H 2.952 0.001 .
56 7 7 DA H8 H 8.120 0.001 .
57 7 7 DA H61 H 8.461 0.000 .
58 8 8 DC H1' H 5.319 0.001 .
59 8 8 DC H2' H 1.453 0.002 .
60 8 8 DC H3' H 4.546 0.002 .
61 8 8 DC H5 H 5.275 0.002 .
62 8 8 DC H6 H 6.881 0.002 .
63 8 8 DC H41 H 8.739 0.001 .
64 8 8 DC H42 H 6.407 0.002 .
65 9 9 DA H1' H 5.556 0.001 .
66 9 9 DA H2 H 7.725 0.001 .
67 9 9 DA H2' H 2.175 0.000 .
68 9 9 DA H2'' H 2.564 0.000 .
69 9 9 DA H3' H 4.649 0.001 .
70 9 9 DA H8 H 8.289 0.001 .
71 9 9 DA H61 H 8.698 0.000 .
72 10 10 DT H1' H 5.684 0.001 .
73 10 10 DT H2' H 1.860 0.001 .
74 10 10 DT H2'' H 2.292 0.000 .
75 10 10 DT H3 H 13.525 0.002 .
76 10 10 DT H3' H 4.763 0.001 .
77 10 10 DT H4' H 3.903 0.001 .
78 10 10 DT H6 H 6.959 0.001 .
79 10 10 DT H71 H 1.440 0.001 .
80 10 10 DT H72 H 1.440 0.001 .
81 10 10 DT H73 H 1.440 0.001 .
82 11 11 DC H1' H 5.736 0.001 .
83 11 11 DC H2' H 1.962 0.001 .
84 11 11 DC H2'' H 2.354 0.000 .
85 11 11 DC H5 H 5.613 0.002 .
86 11 11 DC H6 H 7.405 0.002 .
87 11 11 DC H41 H 8.558 0.002 .
88 11 11 DC H42 H 6.906 0.001 .
89 12 12 DG H1' H 6.146 0.000 .
90 12 12 DG H2' H 2.362 0.000 .
91 12 12 DG H2'' H 2.594 0.000 .
92 12 12 DG H8 H 7.926 0.000 .
stop_
save_
save_assigned_chemical_shifts_2_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_1, 2'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 13 1 DCZ H1' H 5.741 0.002 .
2 13 1 DCZ H2'1 H 1.966 0.001 .
3 13 1 DCZ H2'2 H 2.431 0.000 .
4 13 1 DCZ H3' H 4.725 0.001 .
5 13 1 DCZ H4' H 4.069 0.001 .
6 13 1 DCZ H5 H 5.904 0.002 .
7 13 1 DCZ H6 H 7.645 0.001 .
8 14 2 DG H1 H 12.816 0.001 .
9 14 2 DG H1' H 5.667 0.002 .
10 14 2 DG H2' H 2.764 0.001 .
11 14 2 DG H2'' H 2.888 0.002 .
12 14 2 DG H3' H 5.041 0.000 .
13 14 2 DG H4' H 4.366 0.001 .
14 14 2 DG H8 H 8.002 0.002 .
15 15 3 DA H1' H 6.321 0.001 .
16 15 3 DA H2 H 7.891 0.001 .
17 15 3 DA H2' H 2.699 0.000 .
18 15 3 DA H2'' H 2.976 0.001 .
19 15 3 DA H3' H 5.100 0.001 .
20 15 3 DA H4' H 4.505 0.000 .
21 15 3 DA H8 H 8.314 0.001 .
22 16 4 DT H1' H 5.619 0.002 .
23 16 4 DT H2' H 2.249 0.001 .
24 16 4 DT H2'' H 2.378 0.000 .
25 16 4 DT H3 H 13.513 0.001 .
26 16 4 DT H3' H 4.924 0.001 .
27 16 4 DT H4' H 4.138 0.002 .
28 16 4 DT H6 H 7.272 0.001 .
29 16 4 DT H71 H 1.517 0.001 .
30 16 4 DT H72 H 1.517 0.001 .
31 16 4 DT H73 H 1.517 0.001 .
32 17 5 DG H1 H 12.750 0.002 .
33 17 5 DG H1' H 5.782 0.001 .
34 17 5 DG H2' H 2.639 0.001 .
35 17 5 DG H3' H 4.993 0.001 .
36 17 5 DG H4' H 4.265 0.001 .
37 17 5 DG H8 H 8.005 0.001 .
38 17 5 DG H21 H 8.540 0.001 .
39 17 5 DG H22 H 7.259 0.002 .
40 18 6 DT H1' H 5.201 0.001 .
41 18 6 DT H2' H 1.702 0.001 .
42 18 6 DT H2'' H 2.250 0.000 .
43 18 6 DT H3 H 12.802 0.001 .
44 18 6 DT H3' H 4.623 0.001 .
45 18 6 DT H4' H 2.044 0.001 .
46 18 6 DT H6 H 6.972 0.001 .
47 18 6 DT H71 H 1.439 0.001 .
48 18 6 DT H72 H 1.439 0.001 .
49 18 6 DT H73 H 1.439 0.001 .
50 19 7 DA H1' H 5.500 0.002 .
51 19 7 DA H2 H 8.021 0.003 .
52 19 7 DA H2' H 2.171 0.000 .
53 19 7 DA H2'' H 2.708 0.001 .
54 19 7 DA H3' H 4.668 0.002 .
55 19 7 DA H4' H 2.636 0.002 .
56 19 7 DA H8 H 8.142 0.001 .
57 19 7 DA H61 H 8.551 0.000 .
58 20 8 DC H1' H 5.331 0.001 .
59 20 8 DC H2' H 1.510 0.001 .
60 20 8 DC H3' H 4.557 0.002 .
61 20 8 DC H4' H 2.337 0.001 .
62 20 8 DC H5 H 5.288 0.002 .
63 20 8 DC H6 H 6.893 0.002 .
64 20 8 DC H41 H 8.672 0.003 .
65 20 8 DC H42 H 6.489 0.002 .
66 21 9 DA H1' H 5.446 0.001 .
67 21 9 DA H2 H 7.732 0.001 .
68 21 9 DA H2' H 2.176 0.000 .
69 21 9 DA H2'' H 2.473 0.002 .
70 21 9 DA H3' H 4.634 0.001 .
71 21 9 DA H4' H 2.780 0.001 .
72 21 9 DA H8 H 8.285 0.001 .
73 21 9 DA H61 H 8.636 0.000 .
74 22 10 DT H1' H 5.729 0.001 .
75 22 10 DT H2' H 1.838 0.002 .
76 22 10 DT H2'' H 2.101 0.000 .
77 22 10 DT H3 H 13.839 0.000 .
78 22 10 DT H3' H 4.774 0.000 .
79 22 10 DT H4' H 3.747 0.000 .
80 22 10 DT H6 H 6.949 0.001 .
81 22 10 DT H71 H 1.349 0.001 .
82 22 10 DT H72 H 1.349 0.001 .
83 22 10 DT H73 H 1.349 0.001 .
84 23 11 DC H1' H 5.494 0.001 .
85 23 11 DC H2' H 2.093 0.001 .
86 23 11 DC H2'' H 2.306 0.001 .
87 23 11 DC H4' H 4.113 0.000 .
88 23 11 DC H5 H 5.648 0.001 .
89 23 11 DC H6 H 7.458 0.001 .
90 23 11 DC H41 H 8.629 0.001 .
91 23 11 DC H42 H 6.947 0.000 .
92 24 12 DG H1' H 6.172 0.000 .
93 24 12 DG H2' H 2.398 0.000 .
94 24 12 DG H2'' H 2.621 0.000 .
95 24 12 DG H8 H 7.938 0.001 .
stop_
save_
save_assigned_chemical_shifts_2_3
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_2, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 100 1 9U2 H83 H 8.859 0.001 .
2 100 1 9U2 H85 H 4.138 0.001 .
3 100 1 9U2 H881 H 1.287 0.001 .
4 100 1 9U2 H991 H 1.531 0.001 .
stop_
save_
save_assigned_chemical_shifts_2_4
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 101 1 PYB H H 9.618 0.001 .
2 101 1 PYB HB1 H 5.984 0.001 .
3 101 1 PYB HB H 7.654 0.001 .
4 101 1 PYB HD1 H 3.923 0.001 .
stop_
save_
save_assigned_chemical_shifts_2_5
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 2'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 102 1 PYB H H 10.538 0.001 .
2 102 1 PYB HB1 H 6.248 0.001 .
3 102 1 PYB HB H 7.615 0.001 .
4 102 1 PYB HD1 H 3.782 0.002 .
stop_
save_
save_assigned_chemical_shifts_2_6
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 3'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 103 1 PYB H H 9.135 0.001 .
2 103 1 PYB HB1 H 6.438 0.001 .
3 103 1 PYB HB H 7.088 0.001 .
4 103 1 PYB HD1 H 3.574 0.001 .
stop_
save_
save_assigned_chemical_shifts_2_7
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_4, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 104 1 ABU H H 8.229 0.001 .
2 104 1 ABU HG1 H 2.102 0.002 .
3 104 1 ABU HG2 H 2.509 0.000 .
4 104 1 ABU HB1 H 1.592 0.001 .
5 104 1 ABU HB2 H 2.300 0.001 .
6 104 1 ABU HA2 H 2.754 0.001 .
7 104 1 ABU HA1 H 3.445 0.002 .
stop_
save_
save_assigned_chemical_shifts_2_8
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_5, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 105 1 IMT H H 10.429 0.001 .
2 105 1 IMT HB H 7.459 0.001 .
3 105 1 IMT HD1 H 3.949 0.001 .
stop_
save_
save_assigned_chemical_shifts_2_9
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 4'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 106 1 PYB H H 9.803 0.001 .
2 106 1 PYB HB1 H 6.172 0.001 .
3 106 1 PYB HB H 7.619 0.001 .
4 106 1 PYB HD1 H 3.874 0.000 .
stop_
save_
save_assigned_chemical_shifts_2_10
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 5'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 107 1 PYB H H 10.731 0.001 .
2 107 1 PYB HB1 H 6.403 0.001 .
3 107 1 PYB HB H 7.497 0.001 .
4 107 1 PYB HD1 H 3.697 0.001 .
stop_
save_
save_assigned_chemical_shifts_2_11
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_3, 6'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 108 1 PYB H H 9.364 0.001 .
2 108 1 PYB HB1 H 6.308 0.001 .
3 108 1 PYB HB H 7.035 0.001 .
4 108 1 PYB HD1 H 3.560 0.001 .
stop_
save_
save_assigned_chemical_shifts_2_12
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
1H-31PCOSY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'entity_6, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 109 1 9T8 H031 H 3.134 0.001 .
2 109 1 9T8 H032 H 3.190 0.001 .
3 109 1 9T8 H041 H 1.949 0.001 .
4 109 1 9T8 H042 H 2.139 0.001 .
5 109 1 9T8 H051 H 2.980 0.001 .
6 109 1 9T8 H052 H 3.626 0.001 .
7 109 1 9T8 H071 H 1.617 0.001 .
8 109 1 9T8 H072 H 2.055 0.001 .
9 109 1 9T8 H081 H 2.889 0.002 .
10 109 1 9T8 H082 H 3.794 0.001 .
11 109 1 9T8 HN02 H 8.160 0.001 .
12 109 1 9T8 H1 H 9.246 0.001 .
stop_
save_