################################### # 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_GTTC_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode GTTC_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6273 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6273 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 H8 H 1 7.77 0.02 . 1 . . . . . . . . 6273 1 2 . 1 1 1 1 DG H1' H 1 5.84 0.02 . 1 . . . . . . . . 6273 1 3 . 1 1 1 1 DG H2' H 1 2.62 0.02 . 1 . . . . . . . . 6273 1 4 . 1 1 1 1 DG H2'' H 1 2.62 0.02 . 1 . . . . . . . . 6273 1 5 . 1 1 1 1 DG H3' H 1 4.63 0.02 . 1 . . . . . . . . 6273 1 6 . 1 1 1 1 DG H4' H 1 4.07 0.02 . 1 . . . . . . . . 6273 1 7 . 1 1 1 1 DG H5' H 1 3.62 0.02 . 1 . . . . . . . . 6273 1 8 . 1 1 1 1 DG H5'' H 1 3.62 0.02 . 1 . . . . . . . . 6273 1 9 . 1 1 1 1 DG P P 31 -4.19 0.05 . 1 . . . . . . . . 6273 1 10 . 1 1 2 2 DT H6 H 1 7.37 0.02 . 1 . . . . . . . . 6273 1 11 . 1 1 2 2 DT H71 H 1 1.17 0.02 . 2 . . . . . . . . 6273 1 12 . 1 1 2 2 DT H72 H 1 1.17 0.02 . 2 . . . . . . . . 6273 1 13 . 1 1 2 2 DT H73 H 1 1.17 0.02 . 2 . . . . . . . . 6273 1 14 . 1 1 2 2 DT H1' H 1 6.01 0.02 . 1 . . . . . . . . 6273 1 15 . 1 1 2 2 DT H2' H 1 2.1 0.02 . 1 . . . . . . . . 6273 1 16 . 1 1 2 2 DT H2'' H 1 2.47 0.02 . 1 . . . . . . . . 6273 1 17 . 1 1 2 2 DT H3' H 1 4.75 0.02 . 1 . . . . . . . . 6273 1 18 . 1 1 2 2 DT H4' H 1 4.15 0.02 . 1 . . . . . . . . 6273 1 19 . 1 1 2 2 DT H5' H 1 4.04 0.02 . 1 . . . . . . . . 6273 1 20 . 1 1 2 2 DT H5'' H 1 3.98 0.02 . 1 . . . . . . . . 6273 1 21 . 1 1 2 2 DT P P 31 -4.12 0.05 . 1 . . . . . . . . 6273 1 22 . 1 1 3 3 DT H6 H 1 7.3 0.02 . 1 . . . . . . . . 6273 1 23 . 1 1 3 3 DT H71 H 1 1.52 0.02 . 2 . . . . . . . . 6273 1 24 . 1 1 3 3 DT H72 H 1 1.52 0.02 . 2 . . . . . . . . 6273 1 25 . 1 1 3 3 DT H73 H 1 1.52 0.02 . 2 . . . . . . . . 6273 1 26 . 1 1 3 3 DT H1' H 1 5.98 0.02 . 1 . . . . . . . . 6273 1 27 . 1 1 3 3 DT H2' H 1 1.77 0.02 . 1 . . . . . . . . 6273 1 28 . 1 1 3 3 DT H2'' H 1 2.25 0.02 . 1 . . . . . . . . 6273 1 29 . 1 1 3 3 DT H3' H 1 4.68 0.02 . 1 . . . . . . . . 6273 1 30 . 1 1 3 3 DT H4' H 1 3.99 0.02 . 1 . . . . . . . . 6273 1 31 . 1 1 3 3 DT H5' H 1 4.06 0.02 . 1 . . . . . . . . 6273 1 32 . 1 1 3 3 DT H5'' H 1 3.86 0.02 . 1 . . . . . . . . 6273 1 33 . 1 1 3 3 DT P P 31 -4.23 0.05 . 1 . . . . . . . . 6273 1 34 . 1 1 4 4 DC H5 H 1 5.11 0.02 . 1 . . . . . . . . 6273 1 35 . 1 1 4 4 DC H6 H 1 6.97 0.02 . 1 . . . . . . . . 6273 1 36 . 1 1 4 4 DC H1' H 1 5.76 0.02 . 1 . . . . . . . . 6273 1 37 . 1 1 4 4 DC H2' H 1 1.57 0.02 . 1 . . . . . . . . 6273 1 38 . 1 1 4 4 DC H2'' H 1 1.9 0.02 . 1 . . . . . . . . 6273 1 39 . 1 1 4 4 DC H3' H 1 4.66 0.02 . 1 . . . . . . . . 6273 1 40 . 1 1 4 4 DC H4' H 1 4.07 0.02 . 1 . . . . . . . . 6273 1 41 . 1 1 4 4 DC H5' H 1 3.88 0.02 . 1 . . . . . . . . 6273 1 42 . 1 1 4 4 DC H5'' H 1 3.88 0.02 . 1 . . . . . . . . 6273 1 43 . 1 1 4 4 DC P P 31 -4.77 0.05 . 1 . . . . . . . . 6273 1 44 . 1 1 5 5 DA H2 H 1 8.2 0.02 . 1 . . . . . . . . 6273 1 45 . 1 1 5 5 DA H8 H 1 8.4 0.02 . 1 . . . . . . . . 6273 1 46 . 1 1 5 5 DA H1' H 1 5.87 0.02 . 1 . . . . . . . . 6273 1 47 . 1 1 5 5 DA H2' H 1 2.79 0.02 . 1 . . . . . . . . 6273 1 48 . 1 1 5 5 DA H2'' H 1 2.45 0.02 . 1 . . . . . . . . 6273 1 49 . 1 1 5 5 DA H3' H 1 4.76 0.02 . 1 . . . . . . . . 6273 1 50 . 1 1 5 5 DA H4' H 1 4.47 0.02 . 1 . . . . . . . . 6273 1 51 . 1 1 5 5 DA H5' H 1 3.98 0.02 . 1 . . . . . . . . 6273 1 52 . 1 1 5 5 DA H5'' H 1 3.98 0.02 . 1 . . . . . . . . 6273 1 53 . 1 1 5 5 DA P P 31 -4.21 0.05 . 1 . . . . . . . . 6273 1 54 . 1 1 6 6 DC H5 H 1 5.36 0.02 . 1 . . . . . . . . 6273 1 55 . 1 1 6 6 DC H6 H 1 7.32 0.02 . 1 . . . . . . . . 6273 1 56 . 1 1 6 6 DC H1' H 1 5.75 0.02 . 1 . . . . . . . . 6273 1 57 . 1 1 6 6 DC H2' H 1 1.61 0.02 . 1 . . . . . . . . 6273 1 58 . 1 1 6 6 DC H2'' H 1 1.93 0.02 . 1 . . . . . . . . 6273 1 59 . 1 1 6 6 DC H3' H 1 4.32 0.02 . 1 . . . . . . . . 6273 1 60 . 1 1 6 6 DC H4' H 1 2.39 0.02 . 1 . . . . . . . . 6273 1 61 . 1 1 6 6 DC H5' H 1 2.92 0.02 . 1 . . . . . . . . 6273 1 62 . 1 1 6 6 DC H5'' H 1 3.29 0.02 . 1 . . . . . . . . 6273 1 63 . 1 1 6 6 DC P P 31 -4.44 0.05 . 1 . . . . . . . . 6273 1 64 . 1 1 7 7 DA H2 H 1 7.88 0.02 . 1 . . . . . . . . 6273 1 65 . 1 1 7 7 DA H8 H 1 7.86 0.02 . 1 . . . . . . . . 6273 1 66 . 1 1 7 7 DA H1' H 1 5.93 0.02 . 1 . . . . . . . . 6273 1 67 . 1 1 7 7 DA H2' H 1 2.61 0.02 . 1 . . . . . . . . 6273 1 68 . 1 1 7 7 DA H2'' H 1 2.52 0.02 . 1 . . . . . . . . 6273 1 69 . 1 1 7 7 DA H3' H 1 4.66 0.02 . 1 . . . . . . . . 6273 1 70 . 1 1 7 7 DA H4' H 1 3.78 0.02 . 1 . . . . . . . . 6273 1 71 . 1 1 7 7 DA H5' H 1 4.1 0.02 . 1 . . . . . . . . 6273 1 72 . 1 1 7 7 DA H5'' H 1 3.62 0.02 . 1 . . . . . . . . 6273 1 73 . 1 1 7 7 DA P P 31 -4.63 0.05 . 1 . . . . . . . . 6273 1 74 . 1 1 8 8 DG H8 H 1 7.86 0.02 . 1 . . . . . . . . 6273 1 75 . 1 1 8 8 DG H1' H 1 5.93 0.02 . 1 . . . . . . . . 6273 1 76 . 1 1 8 8 DG H2' H 1 2.52 0.02 . 1 . . . . . . . . 6273 1 77 . 1 1 8 8 DG H2'' H 1 2.42 0.02 . 1 . . . . . . . . 6273 1 78 . 1 1 8 8 DG H3' H 1 4.73 0.02 . 1 . . . . . . . . 6273 1 79 . 1 1 8 8 DG H4' H 1 4.12 0.02 . 1 . . . . . . . . 6273 1 80 . 1 1 8 8 DG H5' H 1 3.9 0.02 . 1 . . . . . . . . 6273 1 81 . 1 1 8 8 DG H5'' H 1 4 0.02 . 1 . . . . . . . . 6273 1 82 . 1 1 8 8 DG P P 31 -3.28 0.05 . 1 . . . . . . . . 6273 1 83 . 1 1 9 9 DA H2 H 1 7.30 0.02 . 1 . . . . . . . . 6273 1 84 . 1 1 9 9 DA H8 H 1 8.09 0.02 . 1 . . . . . . . . 6273 1 85 . 1 1 9 9 DA H1' H 1 5.8 0.02 . 1 . . . . . . . . 6273 1 86 . 1 1 9 9 DA H2' H 1 2.61 0.02 . 1 . . . . . . . . 6273 1 87 . 1 1 9 9 DA H2'' H 1 2.72 0.02 . 1 . . . . . . . . 6273 1 88 . 1 1 9 9 DA H3' H 1 4.92 0.02 . 1 . . . . . . . . 6273 1 89 . 1 1 9 9 DA H4' H 1 4.29 0.02 . 1 . . . . . . . . 6273 1 90 . 1 1 9 9 DA H5' H 1 3.92 0.02 . 1 . . . . . . . . 6273 1 91 . 1 1 9 9 DA H5'' H 1 4.12 0.02 . 1 . . . . . . . . 6273 1 92 . 1 1 9 9 DA P P 31 -3.97 0.05 . 1 . . . . . . . . 6273 1 93 . 1 1 10 10 DA H2 H 1 7.76 0.02 . 1 . . . . . . . . 6273 1 94 . 1 1 10 10 DA H8 H 1 8.02 0.02 . 1 . . . . . . . . 6273 1 95 . 1 1 10 10 DA H1' H 1 6.08 0.02 . 1 . . . . . . . . 6273 1 96 . 1 1 10 10 DA H2' H 1 2.47 0.02 . 1 . . . . . . . . 6273 1 97 . 1 1 10 10 DA H2'' H 1 2.71 0.02 . 1 . . . . . . . . 6273 1 98 . 1 1 10 10 DA H3' H 1 4.87 0.02 . 1 . . . . . . . . 6273 1 99 . 1 1 10 10 DA H4' H 1 4.3 0.02 . 1 . . . . . . . . 6273 1 100 . 1 1 10 10 DA H5' H 1 4.12 0.02 . 1 . . . . . . . . 6273 1 101 . 1 1 10 10 DA H5'' H 1 4.08 0.02 . 1 . . . . . . . . 6273 1 102 . 1 1 10 10 DA P P 31 -3.96 0.05 . 1 . . . . . . . . 6273 1 103 . 1 1 11 11 DC H5 H 1 5.08 0.02 . 1 . . . . . . . . 6273 1 104 . 1 1 11 11 DC H6 H 1 7.17 0.02 . 1 . . . . . . . . 6273 1 105 . 1 1 11 11 DC H1' H 1 5.86 0.02 . 1 . . . . . . . . 6273 1 106 . 1 1 11 11 DC H2' H 1 1.97 0.02 . 1 . . . . . . . . 6273 1 107 . 1 1 11 11 DC H2'' H 1 1.97 0.02 . 1 . . . . . . . . 6273 1 108 . 1 1 11 11 DC H3' H 1 4.32 0.02 . 1 . . . . . . . . 6273 1 109 . 1 1 11 11 DC H4' H 1 3.85 0.02 . 1 . . . . . . . . 6273 1 110 . 1 1 11 11 DC H5' H 1 3.64 0.02 . 1 . . . . . . . . 6273 1 111 . 1 1 11 11 DC H5'' H 1 4.08 0.02 . 1 . . . . . . . . 6273 1 stop_ save_