################################### # 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 30114 _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 $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 '2D NOESY 250 ms' . . . 30114 1 6 '2D 1H-31P CORR' . . . 30114 1 10 '2D NOESY 150 ms' . . . 30114 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 30114 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 DT H1' H 1 6.021 0.004 37 . . . . A 1 DT H1' . 30114 1 2 . 1 1 1 1 DT H2' H 1 2.141 0.002 32 . . . . A 1 DT H2' . 30114 1 3 . 1 1 1 1 DT H2'' H 1 2.519 0.003 32 . . . . A 1 DT H2'' . 30114 1 4 . 1 1 1 1 DT H3' H 1 4.726 0.002 35 . . . . A 1 DT H3' . 30114 1 5 . 1 1 1 1 DT H4' H 1 4.122 0.002 22 . . . . A 1 DT H4' . 30114 1 6 . 1 1 1 1 DT H6 H 1 7.555 0.001 29 . . . . A 1 DT H6 . 30114 1 7 . 1 1 1 1 DT H71 H 1 1.707 0.002 20 . . . . A 1 DT H71 . 30114 1 8 . 1 1 1 1 DT H72 H 1 1.707 0.002 20 . . . . A 1 DT H71 . 30114 1 9 . 1 1 1 1 DT H73 H 1 1.707 0.002 20 . . . . A 1 DT H71 . 30114 1 10 . 1 1 2 2 DT H1' H 1 5.672 0.002 37 . . . . A 2 DT H1' . 30114 1 11 . 1 1 2 2 DT H2' H 1 2.170 0.006 28 . . . . A 2 DT H2' . 30114 1 12 . 1 1 2 2 DT H2'' H 1 2.425 0.004 28 . . . . A 2 DT H2'' . 30114 1 13 . 1 1 2 2 DT H3' H 1 4.878 0.003 31 . . . . A 2 DT H3' . 30114 1 14 . 1 1 2 2 DT H4' H 1 4.164 0.002 23 . . . . A 2 DT H4' . 30114 1 15 . 1 1 2 2 DT H6 H 1 7.544 0.002 45 . . . . A 2 DT H6 . 30114 1 16 . 1 1 2 2 DT H71 H 1 1.809 0.002 40 . . . . A 2 DT H71 . 30114 1 17 . 1 1 2 2 DT H72 H 1 1.809 0.002 40 . . . . A 2 DT H71 . 30114 1 18 . 1 1 2 2 DT H73 H 1 1.809 0.002 40 . . . . A 2 DT H71 . 30114 1 19 . 1 1 2 2 DT P P 31 -0.79 . . . . . . A 2 DT P . 30114 1 20 . 1 1 3 3 DA H1' H 1 6.067 0.002 33 . . . . A 3 DA H1' . 30114 1 21 . 1 1 3 3 DA H2 H 1 7.604 0.002 25 . . . . A 3 DA H2 . 30114 1 22 . 1 1 3 3 DA H2' H 1 2.765 0.002 25 . . . . A 3 DA H2' . 30114 1 23 . 1 1 3 3 DA H2'' H 1 2.907 0.002 25 . . . . A 3 DA H2'' . 30114 1 24 . 1 1 3 3 DA H3' H 1 5.068 0.003 27 . . . . A 3 DA H3' . 30114 1 25 . 1 1 3 3 DA H4' H 1 4.429 0.002 23 . . . . A 3 DA H4' . 30114 1 26 . 1 1 3 3 DA H8 H 1 8.239 0.002 45 . . . . A 3 DA H8 . 30114 1 27 . 1 1 3 3 DA P P 31 -0.54 . . . . . . A 3 DA P . 30114 1 28 . 1 1 4 4 DG H1' H 1 5.684 0.004 29 . . . . A 4 DG H1' . 30114 1 29 . 1 1 4 4 DG H2' H 1 2.626 0.003 32 . . . . A 4 DG H2' . 30114 1 30 . 1 1 4 4 DG H2'' H 1 2.669 0.004 32 . . . . A 4 DG H2'' . 30114 1 31 . 1 1 4 4 DG H3' H 1 4.945 0.001 26 . . . . A 4 DG H3' . 30114 1 32 . 1 1 4 4 DG H4' H 1 4.425 0.002 23 . . . . A 4 DG H4' . 30114 1 33 . 1 1 4 4 DG H8 H 1 7.640 0.001 41 . . . . A 4 DG H8 . 30114 1 34 . 1 1 4 4 DG P P 31 -0.50 . . . . . . A 4 DG P . 30114 1 35 . 1 1 5 5 G H1' H 1 5.662 0.002 25 . . . . A 5 G H1' . 30114 1 36 . 1 1 5 5 G H2' H 1 4.524 0.011 17 . . . . A 5 G H2' . 30114 1 37 . 1 1 5 5 G H3' H 1 4.543 0.001 34 . . . . A 5 G H3' . 30114 1 38 . 1 1 5 5 G H4' H 1 4.504 0.003 30 . . . . A 5 G H4' . 30114 1 39 . 1 1 5 5 G H8 H 1 7.484 0.002 37 . . . . A 5 G H8 . 30114 1 40 . 1 1 5 5 G P P 31 0.02 . . . . . . A 5 G P . 30114 1 41 . 1 1 6 6 DC H1' H 1 5.849 0.004 33 . . . . A 6 DC H1' . 30114 1 42 . 1 1 6 6 DC H2' H 1 2.379 0.006 36 . . . . A 6 DC H2' . 30114 1 43 . 1 1 6 6 DC H2'' H 1 2.490 0.005 36 . . . . A 6 DC H2'' . 30114 1 44 . 1 1 6 6 DC H3' H 1 4.643 0.004 35 . . . . A 6 DC H3' . 30114 1 45 . 1 1 6 6 DC H4' H 1 4.192 0.003 21 . . . . A 6 DC H4' . 30114 1 46 . 1 1 6 6 DC H5 H 1 5.206 0.002 41 . . . . A 6 DC H5 . 30114 1 47 . 1 1 6 6 DC H6 H 1 7.570 0.002 45 . . . . A 6 DC H6 . 30114 1 48 . 1 1 6 6 DC P P 31 -0.44 . . . . . . A 6 DC P . 30114 1 49 . 1 1 7 7 DC H1' H 1 5.915 0.002 29 . . . . A 7 DC H1' . 30114 1 50 . 1 1 7 7 DC H2' H 1 2.135 0.004 32 . . . . A 7 DC H2' . 30114 1 51 . 1 1 7 7 DC H2'' H 1 2.481 0.004 32 . . . . A 7 DC H2'' . 30114 1 52 . 1 1 7 7 DC H3' H 1 4.748 0.003 35 . . . . A 7 DC H3' . 30114 1 53 . 1 1 7 7 DC H4' H 1 4.160 0.002 22 . . . . A 7 DC H4' . 30114 1 54 . 1 1 7 7 DC H5 H 1 5.580 0.003 41 . . . . A 7 DC H5 . 30114 1 55 . 1 1 7 7 DC H6 H 1 7.681 0.002 45 . . . . A 7 DC H6 . 30114 1 56 . 1 1 7 7 DC P P 31 -0.87 . . . . . . A 7 DC P . 30114 1 57 . 1 1 8 8 DT H1' H 1 5.925 0.002 33 . . . . A 8 DT H1' . 30114 1 58 . 1 1 8 8 DT H2' H 1 2.023 0.003 28 . . . . A 8 DT H2' . 30114 1 59 . 1 1 8 8 DT H2'' H 1 2.413 0.003 28 . . . . A 8 DT H2'' . 30114 1 60 . 1 1 8 8 DT H3' H 1 4.876 0.002 31 . . . . A 8 DT H3' . 30114 1 61 . 1 1 8 8 DT H4' H 1 4.178 0.004 22 . . . . A 8 DT H4' . 30114 1 62 . 1 1 8 8 DT H6 H 1 7.463 0.003 45 . . . . A 8 DT H6 . 30114 1 63 . 1 1 8 8 DT H71 H 1 1.697 0.002 44 . . . . A 8 DT H71 . 30114 1 64 . 1 1 8 8 DT H72 H 1 1.697 0.002 44 . . . . A 8 DT H71 . 30114 1 65 . 1 1 8 8 DT H73 H 1 1.697 0.002 44 . . . . A 8 DT H71 . 30114 1 66 . 1 1 8 8 DT P P 31 -1.02 . . . . . . A 8 DT P . 30114 1 67 . 1 1 9 9 DG H1' H 1 6.183 0.002 25 . . . . A 9 DG H1' . 30114 1 68 . 1 1 9 9 DG H2' H 1 2.393 0.004 20 . . . . A 9 DG H2' . 30114 1 69 . 1 1 9 9 DG H2'' H 1 2.634 0.003 20 . . . . A 9 DG H2'' . 30114 1 70 . 1 1 9 9 DG H3' H 1 4.703 0.003 22 . . . . A 9 DG H3' . 30114 1 71 . 1 1 9 9 DG H4' H 1 4.190 0.003 22 . . . . A 9 DG H4' . 30114 1 72 . 1 1 9 9 DG H8 H 1 7.953 0.001 41 . . . . A 9 DG H8 . 30114 1 73 . 1 1 9 9 DG P P 31 -0.54 . . . . . . A 9 DG P . 30114 1 74 . 2 2 1 1 DC H1' H 1 5.649 0.003 25 . . . . B 10 DC H1' . 30114 1 75 . 2 2 1 1 DC H2' H 1 1.915 0.004 28 . . . . B 10 DC H2' . 30114 1 76 . 2 2 1 1 DC H2'' H 1 2.365 0.004 28 . . . . B 10 DC H2'' . 30114 1 77 . 2 2 1 1 DC H3' H 1 4.700 0.002 31 . . . . B 10 DC H3' . 30114 1 78 . 2 2 1 1 DC H4' H 1 4.058 0.003 22 . . . . B 10 DC H4' . 30114 1 79 . 2 2 1 1 DC H5 H 1 5.957 0.003 17 . . . . B 10 DC H5 . 30114 1 80 . 2 2 1 1 DC H6 H 1 7.683 0.002 29 . . . . B 10 DC H6 . 30114 1 81 . 2 2 2 2 DA H1' H 1 6.034 0.004 29 . . . . B 11 DA H1' . 30114 1 82 . 2 2 2 2 DA H2 H 1 7.813 0.001 17 . . . . B 11 DA H2 . 30114 1 83 . 2 2 2 2 DA H2' H 1 2.785 0.002 25 . . . . B 11 DA H2' . 30114 1 84 . 2 2 2 2 DA H2'' H 1 2.934 0.002 25 . . . . B 11 DA H2'' . 30114 1 85 . 2 2 2 2 DA H3' H 1 5.046 0.003 27 . . . . B 11 DA H3' . 30114 1 86 . 2 2 2 2 DA H4' H 1 4.393 0.004 23 . . . . B 11 DA H4' . 30114 1 87 . 2 2 2 2 DA H8 H 1 8.264 0.002 45 . . . . B 11 DA H8 . 30114 1 88 . 2 2 2 2 DA P P 31 -0.53 . . . . . . B 11 DA P . 30114 1 89 . 2 2 3 3 DG H1' H 1 5.679 0.003 29 . . . . B 12 DG H1' . 30114 1 90 . 2 2 3 3 DG H2' H 1 2.609 0.006 24 . . . . B 12 DG H2' . 30114 1 91 . 2 2 3 3 DG H2'' H 1 2.675 0.002 24 . . . . B 12 DG H2'' . 30114 1 92 . 2 2 3 3 DG H3' H 1 4.995 0.002 27 . . . . B 12 DG H3' . 30114 1 93 . 2 2 3 3 DG H4' H 1 4.408 0.004 23 . . . . B 12 DG H4' . 30114 1 94 . 2 2 3 3 DG H8 H 1 7.667 0.002 41 . . . . B 12 DG H8 . 30114 1 95 . 2 2 3 3 DG P P 31 -0.61 . . . . . . B 12 DG P . 30114 1 96 . 2 2 4 4 DG H1' H 1 5.947 0.001 29 . . . . B 13 DG H1' . 30114 1 97 . 2 2 4 4 DG H2' H 1 2.564 0.002 28 . . . . B 13 DG H2' . 30114 1 98 . 2 2 4 4 DG H2'' H 1 2.706 0.003 25 . . . . B 13 DG H2'' . 30114 1 99 . 2 2 4 4 DG H3' H 1 4.886 0.002 27 . . . . B 13 DG H3' . 30114 1 100 . 2 2 4 4 DG H4' H 1 4.417 0.003 23 . . . . B 13 DG H4' . 30114 1 101 . 2 2 4 4 DG H8 H 1 7.608 0.001 42 . . . . B 13 DG H8 . 30114 1 102 . 2 2 4 4 DG P P 31 -0.36 . . . . . . B 13 DG P . 30114 1 103 . 2 2 5 5 DC H1' H 1 5.938 0.003 31 . . . . B 14 DC H1' . 30114 1 104 . 2 2 5 5 DC H2' H 1 2.211 0.004 32 . . . . B 14 DC H2' . 30114 1 105 . 2 2 5 5 DC H2'' H 1 2.507 0.002 32 . . . . B 14 DC H2'' . 30114 1 106 . 2 2 5 5 DC H3' H 1 4.767 0.003 31 . . . . B 14 DC H3' . 30114 1 107 . 2 2 5 5 DC H4' H 1 4.229 0.002 23 . . . . B 14 DC H4' . 30114 1 108 . 2 2 5 5 DC H5 H 1 5.174 0.003 37 . . . . B 14 DC H5 . 30114 1 109 . 2 2 5 5 DC H6 H 1 7.346 0.001 53 . . . . B 14 DC H6 . 30114 1 110 . 2 2 5 5 DC P P 31 -0.67 . . . . . . B 14 DC P . 30114 1 111 . 2 2 6 6 DC H1' H 1 5.867 0.004 31 . . . . B 15 DC H1' . 30114 1 112 . 2 2 6 6 DC H2' H 1 2.016 0.005 32 . . . . B 15 DC H2' . 30114 1 113 . 2 2 6 6 DC H2'' H 1 2.434 0.004 32 . . . . B 15 DC H2'' . 30114 1 114 . 2 2 6 6 DC H3' H 1 4.757 0.002 35 . . . . B 15 DC H3' . 30114 1 115 . 2 2 6 6 DC H4' H 1 4.123 0.002 23 . . . . B 15 DC H4' . 30114 1 116 . 2 2 6 6 DC H5 H 1 5.486 0.002 45 . . . . B 15 DC H5 . 30114 1 117 . 2 2 6 6 DC H6 H 1 7.502 0.004 53 . . . . B 15 DC H6 . 30114 1 118 . 2 2 6 6 DC P P 31 -0.69 . . . . . . B 15 DC P . 30114 1 119 . 2 2 7 7 DT H1' H 1 5.609 0.003 29 . . . . B 16 DT H1' . 30114 1 120 . 2 2 7 7 DT H2' H 1 1.936 0.004 28 . . . . B 16 DT H2' . 30114 1 121 . 2 2 7 7 DT H2'' H 1 2.265 0.004 28 . . . . B 16 DT H2'' . 30114 1 122 . 2 2 7 7 DT H3' H 1 4.830 0.005 19 . . . . B 16 DT H3' . 30114 1 123 . 2 2 7 7 DT H4' H 1 4.109 0.002 19 . . . . B 16 DT H4' . 30114 1 124 . 2 2 7 7 DT H6 H 1 7.355 0.002 49 . . . . B 16 DT H6 . 30114 1 125 . 2 2 7 7 DT H71 H 1 1.667 0.003 44 . . . . B 16 DT H71 . 30114 1 126 . 2 2 7 7 DT H72 H 1 1.667 0.003 44 . . . . B 16 DT H71 . 30114 1 127 . 2 2 7 7 DT H73 H 1 1.667 0.003 44 . . . . B 16 DT H71 . 30114 1 128 . 2 2 7 7 DT P P 31 -0.94 . . . . . . B 16 DT P . 30114 1 129 . 2 2 8 8 DA H1' H 1 5.969 0.002 37 . . . . B 17 DA H1' . 30114 1 130 . 2 2 8 8 DA H2 H 1 7.431 0.002 29 . . . . B 17 DA H2 . 30114 1 131 . 2 2 8 8 DA H2' H 1 2.674 0.003 24 . . . . B 17 DA H2' . 30114 1 132 . 2 2 8 8 DA H2'' H 1 2.772 0.003 24 . . . . B 17 DA H2'' . 30114 1 133 . 2 2 8 8 DA H3' H 1 5.011 0.002 27 . . . . B 17 DA H3' . 30114 1 134 . 2 2 8 8 DA H4' H 1 4.348 0.001 23 . . . . B 17 DA H4' . 30114 1 135 . 2 2 8 8 DA H8 H 1 8.124 0.003 41 . . . . B 17 DA H8 . 30114 1 136 . 2 2 8 8 DA P P 31 -0.62 . . . . . . B 17 DA P . 30114 1 137 . 2 2 9 9 DA H1' H 1 6.191 0.002 29 . . . . B 18 DA H1' . 30114 1 138 . 2 2 9 9 DA H2 H 1 7.689 0.006 21 . . . . B 18 DA H2 . 30114 1 139 . 2 2 9 9 DA H2' H 1 2.581 0.004 20 . . . . B 18 DA H2' . 30114 1 140 . 2 2 9 9 DA H2'' H 1 2.369 0.003 20 . . . . B 18 DA H2'' . 30114 1 141 . 2 2 9 9 DA H3' H 1 4.691 0.002 22 . . . . B 18 DA H3' . 30114 1 142 . 2 2 9 9 DA H4' H 1 4.205 0.003 22 . . . . B 18 DA H4' . 30114 1 143 . 2 2 9 9 DA H8 H 1 8.117 0.003 41 . . . . B 18 DA H8 . 30114 1 144 . 2 2 9 9 DA P P 31 -0.60 . . . . . . B 18 DA P . 30114 1 stop_ save_