################################### # 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4235 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; 1H and 31P Chemical Shift Data for: [d(GCGAATTCGC)2] in 50 mM NaCl, 10 mM phosphate, pH 6.5, D2O, 303 K imino 1H data were obtained at 293K; aminos were not assigned for the beta anomeric residues, only 1 proton on C5' could be assigned to a residue, but were not stereospecifically assigned due to overlap. See Aramini et al., 1996 Biochemistry 35, 9355-9365 (1996). ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4235 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 DG H1 H 1 13.031 0.005 . 1 . . . . . . . . 4235 1 2 . 1 1 1 1 DG H8 H 1 7.926 0.005 . 1 . . . . . . . . 4235 1 3 . 1 1 1 1 DG H1' H 1 5.949 0.005 . 1 . . . . . . . . 4235 1 4 . 1 1 1 1 DG H2' H 1 2.554 0.005 . 1 . . . . . . . . 4235 1 5 . 1 1 1 1 DG H2'' H 1 2.744 0.005 . 1 . . . . . . . . 4235 1 6 . 1 1 1 1 DG H3' H 1 4.822 0.005 . 1 . . . . . . . . 4235 1 7 . 1 1 1 1 DG H4' H 1 4.210 0.005 . 1 . . . . . . . . 4235 1 8 . 1 1 1 1 DG H5' H 1 3.682 0.005 . 2 . . . . . . . . 4235 1 9 . 1 1 2 2 DC H5 H 1 5.350 0.005 . 1 . . . . . . . . 4235 1 10 . 1 1 2 2 DC H6 H 1 7.331 0.005 . 1 . . . . . . . . 4235 1 11 . 1 1 2 2 DC H1' H 1 5.616 0.005 . 1 . . . . . . . . 4235 1 12 . 1 1 2 2 DC H2' H 1 1.937 0.005 . 1 . . . . . . . . 4235 1 13 . 1 1 2 2 DC H2'' H 1 2.305 0.005 . 1 . . . . . . . . 4235 1 14 . 1 1 2 2 DC H3' H 1 4.820 0.005 . 1 . . . . . . . . 4235 1 15 . 1 1 2 2 DC H4' H 1 4.127 0.005 . 1 . . . . . . . . 4235 1 16 . 1 1 2 2 DC H5' H 1 4.085 0.005 . 2 . . . . . . . . 4235 1 17 . 1 1 2 2 DC P P 31 -0.57 0.02 . 1 . . . . . . . . 4235 1 18 . 1 1 3 3 DG H1 H 1 12.727 0.005 . 1 . . . . . . . . 4235 1 19 . 1 1 3 3 DG H8 H 1 7.847 0.005 . 1 . . . . . . . . 4235 1 20 . 1 1 3 3 DG H1' H 1 5.457 0.005 . 1 . . . . . . . . 4235 1 21 . 1 1 3 3 DG H2' H 1 2.654 0.005 . 1 . . . . . . . . 4235 1 22 . 1 1 3 3 DG H2'' H 1 2.749 0.005 . 1 . . . . . . . . 4235 1 23 . 1 1 3 3 DG H3' H 1 4.987 0.005 . 1 . . . . . . . . 4235 1 24 . 1 1 3 3 DG H4' H 1 4.307 0.005 . 1 . . . . . . . . 4235 1 25 . 1 1 3 3 DG P P 31 -0.28 0.02 . 1 . . . . . . . . 4235 1 26 . 1 1 4 4 DA H2 H 1 7.253 0.005 . 1 . . . . . . . . 4235 1 27 . 1 1 4 4 DA H8 H 1 8.102 0.005 . 1 . . . . . . . . 4235 1 28 . 1 1 4 4 DA H1' H 1 5.997 0.005 . 1 . . . . . . . . 4235 1 29 . 1 1 4 4 DA H2' H 1 2.690 0.005 . 1 . . . . . . . . 4235 1 30 . 1 1 4 4 DA H2'' H 1 2.920 0.005 . 1 . . . . . . . . 4235 1 31 . 1 1 4 4 DA H3' H 1 5.052 0.005 . 1 . . . . . . . . 4235 1 32 . 1 1 4 4 DA H4' H 1 4.444 0.005 . 1 . . . . . . . . 4235 1 33 . 1 1 4 4 DA H5' H 1 4.162 0.005 . 2 . . . . . . . . 4235 1 34 . 1 1 4 4 DA P P 31 -0.50 0.02 . 1 . . . . . . . . 4235 1 35 . 1 1 5 5 DA H2 H 1 7.617 0.005 . 1 . . . . . . . . 4235 1 36 . 1 1 5 5 DA H8 H 1 8.090 0.005 . 1 . . . . . . . . 4235 1 37 . 1 1 5 5 DA H1' H 1 6.139 0.005 . 1 . . . . . . . . 4235 1 38 . 1 1 5 5 DA H2' H 1 2.548 0.005 . 1 . . . . . . . . 4235 1 39 . 1 1 5 5 DA H2'' H 1 2.902 0.005 . 1 . . . . . . . . 4235 1 40 . 1 1 5 5 DA H3' H 1 4.985 0.005 . 1 . . . . . . . . 4235 1 41 . 1 1 5 5 DA H4' H 1 4.453 0.005 . 1 . . . . . . . . 4235 1 42 . 1 1 5 5 DA H5' H 1 4.254 0.005 . 2 . . . . . . . . 4235 1 43 . 1 1 5 5 DA P P 31 -0.63 0.02 . 1 . . . . . . . . 4235 1 44 . 1 1 6 6 DT H3 H 1 13.671 0.005 . 1 . . . . . . . . 4235 1 45 . 1 1 6 6 DT H6 H 1 7.089 0.005 . 1 . . . . . . . . 4235 1 46 . 1 1 6 6 DT H71 H 1 1.262 0.005 . 1 . . . . . . . . 4235 1 47 . 1 1 6 6 DT H72 H 1 1.262 0.005 . 1 . . . . . . . . 4235 1 48 . 1 1 6 6 DT H73 H 1 1.262 0.005 . 1 . . . . . . . . 4235 1 49 . 1 1 6 6 DT H1' H 1 5.883 0.005 . 1 . . . . . . . . 4235 1 50 . 1 1 6 6 DT H2' H 1 1.960 0.005 . 1 . . . . . . . . 4235 1 51 . 1 1 6 6 DT H2'' H 1 2.540 0.005 . 1 . . . . . . . . 4235 1 52 . 1 1 6 6 DT H3' H 1 4.793 0.005 . 1 . . . . . . . . 4235 1 53 . 1 1 6 6 DT H4' H 1 4.190 0.005 . 1 . . . . . . . . 4235 1 54 . 1 1 6 6 DT P P 31 -0.77 0.02 . 1 . . . . . . . . 4235 1 55 . 1 1 7 7 DT H3 H 1 13.795 0.005 . 1 . . . . . . . . 4235 1 56 . 1 1 7 7 DT H6 H 1 7.364 0.005 . 1 . . . . . . . . 4235 1 57 . 1 1 7 7 DT H71 H 1 1.523 0.005 . 1 . . . . . . . . 4235 1 58 . 1 1 7 7 DT H72 H 1 1.523 0.005 . 1 . . . . . . . . 4235 1 59 . 1 1 7 7 DT H73 H 1 1.523 0.005 . 1 . . . . . . . . 4235 1 60 . 1 1 7 7 DT H1' H 1 6.083 0.005 . 1 . . . . . . . . 4235 1 61 . 1 1 7 7 DT H2' H 1 2.152 0.005 . 1 . . . . . . . . 4235 1 62 . 1 1 7 7 DT H2'' H 1 2.533 0.005 . 1 . . . . . . . . 4235 1 63 . 1 1 7 7 DT H3' H 1 4.881 0.005 . 1 . . . . . . . . 4235 1 64 . 1 1 7 7 DT H4' H 1 4.193 0.005 . 1 . . . . . . . . 4235 1 65 . 1 1 7 7 DT P P 31 -0.76 0.02 . 1 . . . . . . . . 4235 1 66 . 1 1 8 8 DC H5 H 1 5.631 0.005 . 1 . . . . . . . . 4235 1 67 . 1 1 8 8 DC H6 H 1 7.442 0.005 . 1 . . . . . . . . 4235 1 68 . 1 1 8 8 DC H1' H 1 5.678 0.005 . 1 . . . . . . . . 4235 1 69 . 1 1 8 8 DC H2' H 1 2.025 0.005 . 1 . . . . . . . . 4235 1 70 . 1 1 8 8 DC H2'' H 1 2.387 0.005 . 1 . . . . . . . . 4235 1 71 . 1 1 8 8 DC H3' H 1 4.849 0.005 . 1 . . . . . . . . 4235 1 72 . 1 1 8 8 DC H4' H 1 4.130 0.005 . 1 . . . . . . . . 4235 1 73 . 1 1 8 8 DC H5' H 1 4.165 0.005 . 2 . . . . . . . . 4235 1 74 . 1 1 8 8 DC P P 31 -0.61 0.02 . 1 . . . . . . . . 4235 1 75 . 1 1 9 9 DG H1 H 1 13.031 0.005 . 1 . . . . . . . . 4235 1 76 . 1 1 9 9 DG H8 H 1 7.899 0.005 . 1 . . . . . . . . 4235 1 77 . 1 1 9 9 DG H1' H 1 5.931 0.005 . 1 . . . . . . . . 4235 1 78 . 1 1 9 9 DG H2' H 1 2.611 0.005 . 1 . . . . . . . . 4235 1 79 . 1 1 9 9 DG H2'' H 1 2.718 0.005 . 1 . . . . . . . . 4235 1 80 . 1 1 9 9 DG H3' H 1 4.974 0.005 . 1 . . . . . . . . 4235 1 81 . 1 1 9 9 DG H4' H 1 4.349 0.005 . 1 . . . . . . . . 4235 1 82 . 1 1 9 9 DG P P 31 -0.28 0.02 . 1 . . . . . . . . 4235 1 83 . 1 1 10 10 DC H5 H 1 5.459 0.005 . 1 . . . . . . . . 4235 1 84 . 1 1 10 10 DC H6 H 1 7.439 0.005 . 1 . . . . . . . . 4235 1 85 . 1 1 10 10 DC H1' H 1 6.169 0.005 . 1 . . . . . . . . 4235 1 86 . 1 1 10 10 DC H2' H 1 2.16 0.005 . 2 . . . . . . . . 4235 1 87 . 1 1 10 10 DC H2'' H 1 2.16 0.005 . 2 . . . . . . . . 4235 1 88 . 1 1 10 10 DC H3' H 1 4.475 0.005 . 1 . . . . . . . . 4235 1 89 . 1 1 10 10 DC H4' H 1 4.032 0.005 . 1 . . . . . . . . 4235 1 90 . 1 1 10 10 DC H5' H 1 4.224 0.005 . 2 . . . . . . . . 4235 1 91 . 1 1 10 10 DC P P 31 -0.35 0.02 . 1 . . . . . . . . 4235 1 stop_ save_