################################### # 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 36623 _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 '1D 1H' 1 $sample_1 isotropic 36623 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36623 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 5.53 0.001 . 1 . . . . A 1 DC H1' . 36623 1 2 . 1 . 1 1 1 DC H2' H 1 1.80 0.001 . 1 . . . . A 1 DC H2' . 36623 1 3 . 1 . 1 1 1 DC H2'' H 1 2.26 0.000 . 1 . . . . A 1 DC H2'' . 36623 1 4 . 1 . 1 1 1 DC H3' H 1 4.56 0.000 . 1 . . . . A 1 DC H3' . 36623 1 5 . 1 . 1 1 1 DC H4' H 1 3.92 0.007 . 1 . . . . A 1 DC H4' . 36623 1 6 . 1 . 1 1 1 DC H5 H 1 5.84 0.000 . 1 . . . . A 1 DC H5 . 36623 1 7 . 1 . 1 1 1 DC H5' H 1 3.61 0.000 . 1 . . . . A 1 DC H5' . 36623 1 8 . 1 . 1 1 1 DC H5'' H 1 3.58 0.000 . 1 . . . . A 1 DC H5'' . 36623 1 9 . 1 . 1 1 1 DC H6 H 1 7.56 0.001 . 1 . . . . A 1 DC H6 . 36623 1 10 . 1 . 1 1 1 DC H41 H 1 6.87 0.000 . 1 . . . . A 1 DC H41 . 36623 1 11 . 1 . 1 1 1 DC H42 H 1 7.94 0.000 . 1 . . . . A 1 DC H42 . 36623 1 12 . 1 . 1 2 2 DA H1' H 1 6.10 0.001 . 1 . . . . A 2 DA H1' . 36623 1 13 . 1 . 1 2 2 DA H2 H 1 7.80 0.001 . 1 . . . . A 2 DA H2 . 36623 1 14 . 1 . 1 2 2 DA H2' H 1 2.64 0.001 . 1 . . . . A 2 DA H2' . 36623 1 15 . 1 . 1 2 2 DA H2'' H 1 2.77 0.000 . 1 . . . . A 2 DA H2'' . 36623 1 16 . 1 . 1 2 2 DA H3' H 1 4.90 0.000 . 1 . . . . A 2 DA H3' . 36623 1 17 . 1 . 1 2 2 DA H4' H 1 4.27 0.001 . 1 . . . . A 2 DA H4' . 36623 1 18 . 1 . 1 2 2 DA H5' H 1 4.01 0.020 . 1 . . . . A 2 DA H5' . 36623 1 19 . 1 . 1 2 2 DA H5'' H 1 3.86 0.001 . 1 . . . . A 2 DA H5'' . 36623 1 20 . 1 . 1 2 2 DA H8 H 1 8.24 0.001 . 1 . . . . A 2 DA H8 . 36623 1 21 . 1 . 1 2 2 DA H61 H 1 6.55 0.010 . 1 . . . . A 2 DA H61 . 36623 1 22 . 1 . 1 2 2 DA H62 H 1 7.34 0.000 . 1 . . . . A 2 DA H62 . 36623 1 23 . 1 . 1 3 3 DC H1' H 1 5.48 0.001 . 1 . . . . A 3 DC H1' . 36623 1 24 . 1 . 1 3 3 DC H2' H 1 1.88 0.000 . 1 . . . . A 3 DC H2' . 36623 1 25 . 1 . 1 3 3 DC H2'' H 1 2.22 0.001 . 1 . . . . A 3 DC H2'' . 36623 1 26 . 1 . 1 3 3 DC H3' H 1 4.89 0.000 . 1 . . . . A 3 DC H3' . 36623 1 27 . 1 . 1 3 3 DC H4' H 1 4.04 0.011 . 1 . . . . A 3 DC H4' . 36623 1 28 . 1 . 1 3 3 DC H5 H 1 5.21 0.001 . 1 . . . . A 3 DC H5 . 36623 1 29 . 1 . 1 3 3 DC H5' H 1 4.01 0.001 . 1 . . . . A 3 DC H5' . 36623 1 30 . 1 . 1 3 3 DC H5'' H 1 3.93 0.000 . 1 . . . . A 3 DC H5'' . 36623 1 31 . 1 . 1 3 3 DC H6 H 1 7.17 0.002 . 1 . . . . A 3 DC H6 . 36623 1 32 . 1 . 1 3 3 DC H41 H 1 6.43 0.004 . 1 . . . . A 3 DC H41 . 36623 1 33 . 1 . 1 3 3 DC H42 H 1 8.07 0.007 . 1 . . . . A 3 DC H42 . 36623 1 34 . 1 . 1 4 4 DG H1 H 1 12.66 0.002 . 1 . . . . A 4 DG H1 . 36623 1 35 . 1 . 1 4 4 DG H1' H 1 5.83 0.001 . 1 . . . . A 4 DG H1' . 36623 1 36 . 1 . 1 4 4 DG H2' H 1 2.48 0.005 . 1 . . . . A 4 DG H2' . 36623 1 37 . 1 . 1 4 4 DG H2'' H 1 2.60 0.000 . 1 . . . . A 4 DG H2'' . 36623 1 38 . 1 . 1 4 4 DG H3' H 1 4.83 0.001 . 1 . . . . A 4 DG H3' . 36623 1 39 . 1 . 1 4 4 DG H4' H 1 4.22 0.001 . 1 . . . . A 4 DG H4' . 36623 1 40 . 1 . 1 4 4 DG H5' H 1 4.06 0.000 . 1 . . . . A 4 DG H5' . 36623 1 41 . 1 . 1 4 4 DG H5'' H 1 3.97 0.000 . 1 . . . . A 4 DG H5'' . 36623 1 42 . 1 . 1 4 4 DG H8 H 1 7.76 0.002 . 1 . . . . A 4 DG H8 . 36623 1 43 . 1 . 1 4 4 DG H21 H 1 6.63 0.000 . 1 . . . . A 4 DG H21 . 36623 1 44 . 1 . 1 4 4 DG H22 H 1 7.33 0.000 . 1 . . . . A 4 DG H22 . 36623 1 45 . 1 . 1 5 5 DT H1' H 1 5.74 0.001 . 1 . . . . A 5 DT H1' . 36623 1 46 . 1 . 1 5 5 DT H2' H 1 1.78 0.000 . 1 . . . . A 5 DT H2' . 36623 1 47 . 1 . 1 5 5 DT H2'' H 1 2.20 0.003 . 1 . . . . A 5 DT H2'' . 36623 1 48 . 1 . 1 5 5 DT H3 H 1 13.75 0.000 . 1 . . . . A 5 DT H3 . 36623 1 49 . 1 . 1 5 5 DT H3' H 1 4.84 0.002 . 1 . . . . A 5 DT H3' . 36623 1 50 . 1 . 1 5 5 DT H4' H 1 4.08 0.001 . 1 . . . . A 5 DT H4' . 36623 1 51 . 1 . 1 5 5 DT H5' H 1 3.40 0.010 . 1 . . . . A 5 DT H5' . 36623 1 52 . 1 . 1 5 5 DT H5'' H 1 3.95 0.000 . 1 . . . . A 5 DT H5'' . 36623 1 53 . 1 . 1 5 5 DT H6 H 1 7.04 0.001 . 1 . . . . A 5 DT H6 . 36623 1 54 . 1 . 1 5 5 DT H71 H 1 1.41 0.002 . 1 . . . . A 5 DT H71 . 36623 1 55 . 1 . 1 5 5 DT H72 H 1 1.41 0.002 . 1 . . . . A 5 DT H72 . 36623 1 56 . 1 . 1 5 5 DT H73 H 1 1.41 0.002 . 1 . . . . A 5 DT H73 . 36623 1 57 . 1 . 1 6 6 DG H1' H 1 5.01 0.001 . 1 . . . . A 6 DG H1' . 36623 1 58 . 1 . 1 6 6 DG H2' H 1 2.24 0.009 . 1 . . . . A 6 DG H2' . 36623 1 59 . 1 . 1 6 6 DG H2'' H 1 2.47 0.003 . 1 . . . . A 6 DG H2'' . 36623 1 60 . 1 . 1 6 6 DG H3' H 1 4.53 0.004 . 1 . . . . A 6 DG H3' . 36623 1 61 . 1 . 1 6 6 DG H5' H 1 4.03 0.005 . 1 . . . . A 6 DG H5' . 36623 1 62 . 1 . 1 6 6 DG H5'' H 1 3.94 0.002 . 1 . . . . A 6 DG H5'' . 36623 1 63 . 1 . 1 6 6 DG H8 H 1 7.78 0.007 . 1 . . . . A 6 DG H8 . 36623 1 64 . 2 . 1 1 1 DC H1' H 1 5.53 0.001 . 1 . . . . B 7 DC H1' . 36623 1 65 . 2 . 1 1 1 DC H2' H 1 1.80 0.001 . 1 . . . . B 7 DC H2' . 36623 1 66 . 2 . 1 1 1 DC H2'' H 1 2.26 0.000 . 1 . . . . B 7 DC H2'' . 36623 1 67 . 2 . 1 1 1 DC H3' H 1 4.56 0.000 . 1 . . . . B 7 DC H3' . 36623 1 68 . 2 . 1 1 1 DC H4' H 1 3.92 0.007 . 1 . . . . B 7 DC H4' . 36623 1 69 . 2 . 1 1 1 DC H5 H 1 5.84 0.000 . 1 . . . . B 7 DC H5 . 36623 1 70 . 2 . 1 1 1 DC H5' H 1 3.61 0.000 . 1 . . . . B 7 DC H5' . 36623 1 71 . 2 . 1 1 1 DC H5'' H 1 3.58 0.000 . 1 . . . . B 7 DC H5'' . 36623 1 72 . 2 . 1 1 1 DC H6 H 1 7.56 0.001 . 1 . . . . B 7 DC H6 . 36623 1 73 . 2 . 1 1 1 DC H41 H 1 6.87 0.000 . 1 . . . . B 7 DC H41 . 36623 1 74 . 2 . 1 1 1 DC H42 H 1 7.94 0.000 . 1 . . . . B 7 DC H42 . 36623 1 75 . 2 . 1 2 2 DA H1' H 1 6.10 0.001 . 1 . . . . B 8 DA H1' . 36623 1 76 . 2 . 1 2 2 DA H2 H 1 7.80 0.001 . 1 . . . . B 8 DA H2 . 36623 1 77 . 2 . 1 2 2 DA H2' H 1 2.64 0.001 . 1 . . . . B 8 DA H2' . 36623 1 78 . 2 . 1 2 2 DA H2'' H 1 2.77 0.000 . 1 . . . . B 8 DA H2'' . 36623 1 79 . 2 . 1 2 2 DA H3' H 1 4.90 0.000 . 1 . . . . B 8 DA H3' . 36623 1 80 . 2 . 1 2 2 DA H4' H 1 4.27 0.001 . 1 . . . . B 8 DA H4' . 36623 1 81 . 2 . 1 2 2 DA H5' H 1 4.01 0.020 . 1 . . . . B 8 DA H5' . 36623 1 82 . 2 . 1 2 2 DA H5'' H 1 3.86 0.001 . 1 . . . . B 8 DA H5'' . 36623 1 83 . 2 . 1 2 2 DA H8 H 1 8.24 0.001 . 1 . . . . B 8 DA H8 . 36623 1 84 . 2 . 1 2 2 DA H61 H 1 6.55 0.010 . 1 . . . . B 8 DA H61 . 36623 1 85 . 2 . 1 2 2 DA H62 H 1 7.34 0.000 . 1 . . . . B 8 DA H62 . 36623 1 86 . 2 . 1 3 3 DC H1' H 1 5.48 0.001 . 1 . . . . B 9 DC H1' . 36623 1 87 . 2 . 1 3 3 DC H2' H 1 1.88 0.000 . 1 . . . . B 9 DC H2' . 36623 1 88 . 2 . 1 3 3 DC H2'' H 1 2.22 0.001 . 1 . . . . B 9 DC H2'' . 36623 1 89 . 2 . 1 3 3 DC H3' H 1 4.89 0.000 . 1 . . . . B 9 DC H3' . 36623 1 90 . 2 . 1 3 3 DC H4' H 1 4.04 0.011 . 1 . . . . B 9 DC H4' . 36623 1 91 . 2 . 1 3 3 DC H5 H 1 5.21 0.001 . 1 . . . . B 9 DC H5 . 36623 1 92 . 2 . 1 3 3 DC H5' H 1 4.01 0.001 . 1 . . . . B 9 DC H5' . 36623 1 93 . 2 . 1 3 3 DC H5'' H 1 3.93 0.000 . 1 . . . . B 9 DC H5'' . 36623 1 94 . 2 . 1 3 3 DC H6 H 1 7.17 0.002 . 1 . . . . B 9 DC H6 . 36623 1 95 . 2 . 1 3 3 DC H41 H 1 6.43 0.004 . 1 . . . . B 9 DC H41 . 36623 1 96 . 2 . 1 3 3 DC H42 H 1 8.07 0.007 . 1 . . . . B 9 DC H42 . 36623 1 97 . 2 . 1 4 4 DG H1 H 1 12.66 0.002 . 1 . . . . B 10 DG H1 . 36623 1 98 . 2 . 1 4 4 DG H1' H 1 5.83 0.001 . 1 . . . . B 10 DG H1' . 36623 1 99 . 2 . 1 4 4 DG H2' H 1 2.48 0.005 . 1 . . . . B 10 DG H2' . 36623 1 100 . 2 . 1 4 4 DG H2'' H 1 2.60 0.000 . 1 . . . . B 10 DG H2'' . 36623 1 101 . 2 . 1 4 4 DG H3' H 1 4.83 0.001 . 1 . . . . B 10 DG H3' . 36623 1 102 . 2 . 1 4 4 DG H4' H 1 4.22 0.001 . 1 . . . . B 10 DG H4' . 36623 1 103 . 2 . 1 4 4 DG H5' H 1 4.06 0.000 . 1 . . . . B 10 DG H5' . 36623 1 104 . 2 . 1 4 4 DG H5'' H 1 3.97 0.000 . 1 . . . . B 10 DG H5'' . 36623 1 105 . 2 . 1 4 4 DG H8 H 1 7.76 0.002 . 1 . . . . B 10 DG H8 . 36623 1 106 . 2 . 1 4 4 DG H21 H 1 6.63 0.000 . 1 . . . . B 10 DG H21 . 36623 1 107 . 2 . 1 4 4 DG H22 H 1 7.33 0.000 . 1 . . . . B 10 DG H22 . 36623 1 108 . 2 . 1 5 5 DT H1' H 1 5.74 0.001 . 1 . . . . B 11 DT H1' . 36623 1 109 . 2 . 1 5 5 DT H2' H 1 1.78 0.000 . 1 . . . . B 11 DT H2' . 36623 1 110 . 2 . 1 5 5 DT H2'' H 1 2.20 0.003 . 1 . . . . B 11 DT H2'' . 36623 1 111 . 2 . 1 5 5 DT H3 H 1 13.75 0.000 . 1 . . . . B 11 DT H3 . 36623 1 112 . 2 . 1 5 5 DT H3' H 1 4.84 0.002 . 1 . . . . B 11 DT H3' . 36623 1 113 . 2 . 1 5 5 DT H4' H 1 4.08 0.001 . 1 . . . . B 11 DT H4' . 36623 1 114 . 2 . 1 5 5 DT H5' H 1 3.40 0.010 . 1 . . . . B 11 DT H5' . 36623 1 115 . 2 . 1 5 5 DT H5'' H 1 3.95 0.000 . 1 . . . . B 11 DT H5'' . 36623 1 116 . 2 . 1 5 5 DT H6 H 1 7.04 0.001 . 1 . . . . B 11 DT H6 . 36623 1 117 . 2 . 1 5 5 DT H71 H 1 1.41 0.002 . 1 . . . . B 11 DT H71 . 36623 1 118 . 2 . 1 5 5 DT H72 H 1 1.41 0.002 . 1 . . . . B 11 DT H72 . 36623 1 119 . 2 . 1 5 5 DT H73 H 1 1.41 0.002 . 1 . . . . B 11 DT H73 . 36623 1 120 . 2 . 1 6 6 DG H1' H 1 5.01 0.001 . 1 . . . . B 12 DG H1' . 36623 1 121 . 2 . 1 6 6 DG H2' H 1 2.24 0.009 . 1 . . . . B 12 DG H2' . 36623 1 122 . 2 . 1 6 6 DG H2'' H 1 2.47 0.003 . 1 . . . . B 12 DG H2'' . 36623 1 123 . 2 . 1 6 6 DG H3' H 1 4.53 0.004 . 1 . . . . B 12 DG H3' . 36623 1 124 . 2 . 1 6 6 DG H5' H 1 4.03 0.005 . 1 . . . . B 12 DG H5' . 36623 1 125 . 2 . 1 6 6 DG H5'' H 1 3.94 0.002 . 1 . . . . B 12 DG H5'' . 36623 1 126 . 2 . 1 6 6 DG H8 H 1 7.78 0.007 . 1 . . . . B 12 DG H8 . 36623 1 stop_ save_