################################### # 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 15033 _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 ; This oligonucleotide adopts an unusual structural, so some chemical shifts deviate significantly from standard values. ; _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' . . . 15033 1 2 '2D DQF-COSY' . . . 15033 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 DC H5 H 1 6.11 0.01 . 1 . . . . 1 C H5 . 15033 1 2 . 1 1 1 1 DC H6 H 1 8.05 0.01 . 1 . . . . 1 C H6 . 15033 1 3 . 1 1 1 1 DC H1' H 1 6.48 0.01 . 1 . . . . 1 C H1' . 15033 1 4 . 1 1 1 1 DC H2' H 1 2.26 0.01 . 1 . . . . 1 C H2' . 15033 1 5 . 1 1 1 1 DC H3' H 1 4.62 0.01 . 1 . . . . 1 C H3' . 15033 1 6 . 1 1 1 1 DC H4' H 1 4.62 0.01 . 1 . . . . 1 C H4' . 15033 1 7 . 1 1 1 1 DC H5' H 1 4.01 0.01 . 2 . . . . 1 C H5' . 15033 1 8 . 1 1 1 1 DC H2'' H 1 2.64 0.01 . 1 . . . . 1 C H2'' . 15033 1 9 . 1 1 1 1 DC H5'' H 1 4.23 0.01 . 2 . . . . 1 C H5'' . 15033 1 10 . 1 1 1 1 DC C1' C 13 79.90 0.01 . 1 . . . . 1 C C1' . 15033 1 11 . 1 1 1 1 DC C2' C 13 32.62 0.01 . 1 . . . . 1 C C2' . 15033 1 12 . 1 1 1 1 DC C3' C 13 70.48 0.01 . 1 . . . . 1 C C3' . 15033 1 13 . 1 1 1 1 DC C4' C 13 78.00 0.01 . 1 . . . . 1 C C4' . 15033 1 14 . 1 1 1 1 DC C5' C 13 59.30 0.01 . 1 . . . . 1 C C5' . 15033 1 15 . 1 1 1 1 DC P P 31 -4.13 0.01 . 1 . . . . 1 C P . 15033 1 16 . 1 1 2 2 DC H5 H 1 6.01 0.01 . 1 . . . . 2 C H5 . 15033 1 17 . 1 1 2 2 DC H6 H 1 7.82 0.01 . 1 . . . . 2 C H6 . 15033 1 18 . 1 1 2 2 DC H41 H 1 9.04 0.01 . 1 . . . . 2 C H41 . 15033 1 19 . 1 1 2 2 DC H42 H 1 7.01 0.01 . 1 . . . . 2 C H42 . 15033 1 20 . 1 1 2 2 DC H1' H 1 6.34 0.01 . 1 . . . . 2 C H1' . 15033 1 21 . 1 1 2 2 DC H2' H 1 2.34 0.01 . 1 . . . . 2 C H2' . 15033 1 22 . 1 1 2 2 DC H3' H 1 4.96 0.01 . 1 . . . . 2 C H3' . 15033 1 23 . 1 1 2 2 DC H4' H 1 4.44 0.01 . 1 . . . . 2 C H4' . 15033 1 24 . 1 1 2 2 DC H5' H 1 4.09 0.01 . 1 . . . . 2 C H5' . 15033 1 25 . 1 1 2 2 DC H2'' H 1 2.81 0.01 . 1 . . . . 2 C H2'' . 15033 1 26 . 1 1 2 2 DC H5'' H 1 4.21 0.01 . 1 . . . . 2 C H5'' . 15033 1 27 . 1 1 2 2 DC C1' C 13 77.90 0.01 . 1 . . . . 2 C C1' . 15033 1 28 . 1 1 2 2 DC C2' C 13 30.62 0.01 . 1 . . . . 2 C C2' . 15033 1 29 . 1 1 2 2 DC C3' C 13 71.94 0.01 . 1 . . . . 2 C C3' . 15033 1 30 . 1 1 2 2 DC C4' C 13 77.80 0.01 . 1 . . . . 2 C C4' . 15033 1 31 . 1 1 2 2 DC C5' C 13 60.10 0.01 . 1 . . . . 2 C C5' . 15033 1 32 . 1 1 2 2 DC P P 31 -4.27 0.01 . 1 . . . . 2 C P . 15033 1 33 . 1 1 3 3 DG H1 H 1 13.76 0.01 . 1 . . . . 3 G H1 . 15033 1 34 . 1 1 3 3 DG H8 H 1 7.86 0.01 . 1 . . . . 3 G H8 . 15033 1 35 . 1 1 3 3 DG H21 H 1 9.36 0.01 . 1 . . . . 3 G H21 . 15033 1 36 . 1 1 3 3 DG H22 H 1 8.01 0.01 . 1 . . . . 3 G H22 . 15033 1 37 . 1 1 3 3 DG H1' H 1 6.11 0.01 . 1 . . . . 3 G H1' . 15033 1 38 . 1 1 3 3 DG H2' H 1 2.71 0.01 . 1 . . . . 3 G H2' . 15033 1 39 . 1 1 3 3 DG H3' H 1 5.13 0.01 . 1 . . . . 3 G H3' . 15033 1 40 . 1 1 3 3 DG H4' H 1 4.51 0.01 . 1 . . . . 3 G H4' . 15033 1 41 . 1 1 3 3 DG H5' H 1 4.25 0.01 . 1 . . . . 3 G H5' . 15033 1 42 . 1 1 3 3 DG H2'' H 1 2.55 0.01 . 1 . . . . 3 G H2'' . 15033 1 43 . 1 1 3 3 DG H5'' H 1 4.25 0.01 . 1 . . . . 3 G H5'' . 15033 1 44 . 1 1 3 3 DG C1' C 13 74.9 0.01 . 1 . . . . 3 G C1' . 15033 1 45 . 1 1 3 3 DG C2' C 13 33.12 0.01 . 1 . . . . 3 G C2' . 15033 1 46 . 1 1 3 3 DG C3' C 13 67.72 0.01 . 1 . . . . 3 G C3' . 15033 1 47 . 1 1 3 3 DG C4' C 13 77.60 0.01 . 1 . . . . 3 G C4' . 15033 1 48 . 1 1 3 3 DG C5' C 13 58.50 0.01 . 1 . . . . 3 G C5' . 15033 1 49 . 1 1 3 3 DG P P 31 -3.98 0.01 . 1 . . . . 3 G P . 15033 1 50 . 1 1 4 4 DT H3 H 1 10.51 0.01 . 1 . . . . 4 T H3 . 15033 1 51 . 1 1 4 4 DT H6 H 1 7.58 0.01 . 1 . . . . 4 T H6 . 15033 1 52 . 1 1 4 4 DT H71 H 1 1.70 0.01 . 1 . . . . 4 T H7 . 15033 1 53 . 1 1 4 4 DT H72 H 1 1.70 0.01 . 1 . . . . 4 T H7 . 15033 1 54 . 1 1 4 4 DT H73 H 1 1.70 0.01 . 1 . . . . 4 T H7 . 15033 1 55 . 1 1 4 4 DT H1' H 1 6.01 0.01 . 1 . . . . 4 T H1' . 15033 1 56 . 1 1 4 4 DT H2' H 1 1.95 0.01 . 1 . . . . 4 T H2' . 15033 1 57 . 1 1 4 4 DT H3' H 1 4.73 0.01 . 1 . . . . 4 T H3' . 15033 1 58 . 1 1 4 4 DT H4' H 1 3.84 0.01 . 1 . . . . 4 T H4' . 15033 1 59 . 1 1 4 4 DT H5' H 1 3.84 0.01 . 2 . . . . 4 T H5' . 15033 1 60 . 1 1 4 4 DT H2'' H 1 2.47 0.01 . 1 . . . . 4 T H2'' . 15033 1 61 . 1 1 4 4 DT H5'' H 1 3.80 0.01 . 2 . . . . 4 T H5'' . 15033 1 62 . 1 1 4 4 DT C1' C 13 80.60 0.01 . 1 . . . . 4 T C1' . 15033 1 63 . 1 1 4 4 DT C2' C 13 34.38 0.01 . 1 . . . . 4 T C2' . 15033 1 64 . 1 1 4 4 DT C3' C 13 71.58 0.01 . 1 . . . . 4 T C3' . 15033 1 65 . 1 1 4 4 DT C4' C 13 78.8 0.01 . 1 . . . . 4 T C4' . 15033 1 66 . 1 1 4 4 DT C5' C 13 59.4 0.01 . 1 . . . . 4 T C5' . 15033 1 67 . 1 1 4 4 DT P P 31 -3.83 0.01 . 1 . . . . 4 T P . 15033 1 stop_ save_