################################### # 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 34624 _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 '2D 1H-1H NOESY' . . . 34624 1 2 '2D DQF-COSY' . . . 34624 1 3 '2D 1H-1H TOCSY' . . . 34624 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 5.757 0.011 . . . . . . A 1 DC H1' . 34624 1 2 . 1 . 1 1 1 DC H2' H 1 2.011 0.023 . . . . . . A 1 DC H2' . 34624 1 3 . 1 . 1 1 1 DC H2'' H 1 2.438 0.011 . . . . . . A 1 DC H2'' . 34624 1 4 . 1 . 1 1 1 DC H3' H 1 4.720 0.008 . . . . . . A 1 DC H3' . 34624 1 5 . 1 . 1 1 1 DC H4' H 1 4.074 0.002 . . . . . . A 1 DC H4' . 34624 1 6 . 1 . 1 1 1 DC H5 H 1 5.915 0.002 . . . . . . A 1 DC H5 . 34624 1 7 . 1 . 1 1 1 DC H6 H 1 7.684 0.049 . . . . . . A 1 DC H6 . 34624 1 8 . 1 . 1 1 1 DC H41 H 1 7.178 0.009 . . . . . . A 1 DC H41 . 34624 1 9 . 1 . 1 1 1 DC H42 H 1 8.215 0.001 . . . . . . A 1 DC H42 . 34624 1 10 . 1 . 1 2 2 DG H1 H 1 13.112 0.006 . . . . . . A 2 DG H1 . 34624 1 11 . 1 . 1 2 2 DG H1' H 1 5.918 0.003 . . . . . . A 2 DG H1' . 34624 1 12 . 1 . 1 2 2 DG H2' H 1 2.687 0.006 . . . . . . A 2 DG H2' . 34624 1 13 . 1 . 1 2 2 DG H2'' H 1 2.759 0.005 . . . . . . A 2 DG H2'' . 34624 1 14 . 1 . 1 2 2 DG H3' H 1 4.987 0.005 . . . . . . A 2 DG H3' . 34624 1 15 . 1 . 1 2 2 DG H4' H 1 4.284 0.122 . . . . . . A 2 DG H4' . 34624 1 16 . 1 . 1 2 2 DG H5' H 1 4.105 0.000 . . . . . . A 2 DG H5' . 34624 1 17 . 1 . 1 2 2 DG H5'' H 1 4.022 0.045 . . . . . . A 2 DG H5'' . 34624 1 18 . 1 . 1 2 2 DG H8 H 1 7.997 0.009 . . . . . . A 2 DG H8 . 34624 1 19 . 1 . 1 3 3 DC H1' H 1 5.712 0.003 . . . . . . A 3 DC H1' . 34624 1 20 . 1 . 1 3 3 DC H2' H 1 2.110 0.012 . . . . . . A 3 DC H2' . 34624 1 21 . 1 . 1 3 3 DC H2'' H 1 2.445 0.007 . . . . . . A 3 DC H2'' . 34624 1 22 . 1 . 1 3 3 DC H3' H 1 4.869 0.008 . . . . . . A 3 DC H3' . 34624 1 23 . 1 . 1 3 3 DC H4' H 1 4.213 0.008 . . . . . . A 3 DC H4' . 34624 1 24 . 1 . 1 3 3 DC H5 H 1 5.400 0.005 . . . . . . A 3 DC H5 . 34624 1 25 . 1 . 1 3 3 DC H6 H 1 7.373 0.007 . . . . . . A 3 DC H6 . 34624 1 26 . 1 . 1 3 3 DC H41 H 1 6.570 0.003 . . . . . . A 3 DC H41 . 34624 1 27 . 1 . 1 3 3 DC H42 H 1 8.386 0.010 . . . . . . A 3 DC H42 . 34624 1 28 . 1 . 1 4 4 DG H1 H 1 12.910 0.004 . . . . . . A 4 DG H1 . 34624 1 29 . 1 . 1 4 4 DG H1' H 1 5.992 0.007 . . . . . . A 4 DG H1' . 34624 1 30 . 1 . 1 4 4 DG H2' H 1 2.654 0.007 . . . . . . A 4 DG H2' . 34624 1 31 . 1 . 1 4 4 DG H2'' H 1 2.809 0.016 . . . . . . A 4 DG H2'' . 34624 1 32 . 1 . 1 4 4 DG H3' H 1 4.985 0.003 . . . . . . A 4 DG H3' . 34624 1 33 . 1 . 1 4 4 DG H4' H 1 4.395 0.006 . . . . . . A 4 DG H4' . 34624 1 34 . 1 . 1 4 4 DG H5' H 1 4.215 0.010 . . . . . . A 4 DG H5' . 34624 1 35 . 1 . 1 4 4 DG H5'' H 1 4.084 0.008 . . . . . . A 4 DG H5'' . 34624 1 36 . 1 . 1 4 4 DG H8 H 1 7.954 0.010 . . . . . . A 4 DG H8 . 34624 1 37 . 1 . 1 5 5 DT H1' H 1 5.991 0.006 . . . . . . A 5 DT H1' . 34624 1 38 . 1 . 1 5 5 DT H2' H 1 1.997 0.077 . . . . . . A 5 DT H2' . 34624 1 39 . 1 . 1 5 5 DT H2'' H 1 2.465 0.009 . . . . . . A 5 DT H2'' . 34624 1 40 . 1 . 1 5 5 DT H3 H 1 13.826 0.006 . . . . . . A 5 DT H3 . 34624 1 41 . 1 . 1 5 5 DT H3' H 1 4.848 0.004 . . . . . . A 5 DT H3' . 34624 1 42 . 1 . 1 5 5 DT H4' H 1 4.220 0.006 . . . . . . A 5 DT H4' . 34624 1 43 . 1 . 1 5 5 DT H6 H 1 7.242 0.017 . . . . . . A 5 DT H6 . 34624 1 44 . 1 . 1 5 5 DT H71 H 1 1.439 0.114 . . . . . . A 5 DT M7 . 34624 1 45 . 1 . 1 5 5 DT H72 H 1 1.439 0.114 . . . . . . A 5 DT M7 . 34624 1 46 . 1 . 1 5 5 DT H73 H 1 1.439 0.114 . . . . . . A 5 DT M7 . 34624 1 47 . 1 . 1 5 5 DT H5' H 1 4.111 0.014 . . . . . . A 5 DT Q5' . 34624 1 48 . 1 . 1 5 5 DT H5'' H 1 4.111 0.014 . . . . . . A 5 DT Q5' . 34624 1 49 . 1 . 1 6 6 DC H1' H 1 5.509 0.033 . . . . . . A 6 DC H1' . 34624 1 50 . 1 . 1 6 6 DC H2' H 1 2.000 0.014 . . . . . . A 6 DC H2' . 34624 1 51 . 1 . 1 6 6 DC H2'' H 1 2.348 0.013 . . . . . . A 6 DC H2'' . 34624 1 52 . 1 . 1 6 6 DC H3' H 1 4.823 0.007 . . . . . . A 6 DC H3' . 34624 1 53 . 1 . 1 6 6 DC H5 H 1 5.588 0.001 . . . . . . A 6 DC H5 . 34624 1 54 . 1 . 1 6 6 DC H6 H 1 7.517 0.234 . . . . . . A 6 DC H6 . 34624 1 55 . 1 . 1 6 6 DC H41 H 1 7.178 0.430 . . . . . . A 6 DC H41 . 34624 1 56 . 1 . 1 6 6 DC H42 H 1 8.854 0.326 . . . . . . A 6 DC H42 . 34624 1 57 . 1 . 1 7 7 DG H1 H 1 12.743 0.006 . . . . . . A 7 DG H1 . 34624 1 58 . 1 . 1 7 7 DG H1' H 1 5.512 0.012 . . . . . . A 7 DG H1' . 34624 1 59 . 1 . 1 7 7 DG H2' H 1 2.785 0.009 . . . . . . A 7 DG H2' . 34624 1 60 . 1 . 1 7 7 DG H2'' H 1 2.691 0.012 . . . . . . A 7 DG H2'' . 34624 1 61 . 1 . 1 7 7 DG H3' H 1 5.005 0.002 . . . . . . A 7 DG H3' . 34624 1 62 . 1 . 1 7 7 DG H4' H 1 4.337 0.006 . . . . . . A 7 DG H4' . 34624 1 63 . 1 . 1 7 7 DG H5' H 1 4.084 0.000 . . . . . . A 7 DG H5' . 34624 1 64 . 1 . 1 7 7 DG H5'' H 1 4.005 0.000 . . . . . . A 7 DG H5'' . 34624 1 65 . 1 . 1 7 7 DG H8 H 1 7.908 0.042 . . . . . . A 7 DG H8 . 34624 1 66 . 1 . 1 8 8 DA H1' H 1 6.176 0.005 . . . . . . A 8 DA H1' . 34624 1 67 . 1 . 1 8 8 DA H2 H 1 7.775 0.002 . . . . . . A 8 DA H2 . 34624 1 68 . 1 . 1 8 8 DA H2' H 1 2.650 0.010 . . . . . . A 8 DA H2' . 34624 1 69 . 1 . 1 8 8 DA H2'' H 1 2.882 0.004 . . . . . . A 8 DA H2'' . 34624 1 70 . 1 . 1 8 8 DA H3' H 1 5.027 0.007 . . . . . . A 8 DA H3' . 34624 1 71 . 1 . 1 8 8 DA H4' H 1 4.450 0.004 . . . . . . A 8 DA H4' . 34624 1 72 . 1 . 1 8 8 DA H5' H 1 4.205 0.009 . . . . . . A 8 DA H5' . 34624 1 73 . 1 . 1 8 8 DA H5'' H 1 4.126 0.019 . . . . . . A 8 DA H5'' . 34624 1 74 . 1 . 1 8 8 DA H8 H 1 8.181 0.001 . . . . . . A 8 DA H8 . 34624 1 75 . 1 . 1 9 9 DC H1' H 1 5.538 0.010 . . . . . . A 9 DC H1' . 34624 1 76 . 1 . 1 9 9 DC H2' H 1 1.917 0.012 . . . . . . A 9 DC H2' . 34624 1 77 . 1 . 1 9 9 DC H2'' H 1 2.294 0.008 . . . . . . A 9 DC H2'' . 34624 1 78 . 1 . 1 9 9 DC H3' H 1 4.813 0.004 . . . . . . A 9 DC H3' . 34624 1 79 . 1 . 1 9 9 DC H4' H 1 4.194 0.048 . . . . . . A 9 DC H4' . 34624 1 80 . 1 . 1 9 9 DC H5 H 1 5.198 0.015 . . . . . . A 9 DC H5 . 34624 1 81 . 1 . 1 9 9 DC H6 H 1 7.194 0.005 . . . . . . A 9 DC H6 . 34624 1 82 . 1 . 1 9 9 DC H41 H 1 6.598 0.005 . . . . . . A 9 DC H41 . 34624 1 83 . 1 . 1 9 9 DC H42 H 1 8.205 0.003 . . . . . . A 9 DC H42 . 34624 1 84 . 1 . 1 10 10 DG H1 H 1 12.946 0.003 . . . . . . A 10 DG H1 . 34624 1 85 . 1 . 1 10 10 DG H1' H 1 5.844 0.006 . . . . . . A 10 DG H1' . 34624 1 86 . 1 . 1 10 10 DG H2' H 1 2.603 0.029 . . . . . . A 10 DG H2' . 34624 1 87 . 1 . 1 10 10 DG H2'' H 1 2.689 0.005 . . . . . . A 10 DG H2'' . 34624 1 88 . 1 . 1 10 10 DG H3' H 1 4.957 0.006 . . . . . . A 10 DG H3' . 34624 1 89 . 1 . 1 10 10 DG H4' H 1 4.337 0.008 . . . . . . A 10 DG H4' . 34624 1 90 . 1 . 1 10 10 DG H5' H 1 4.110 0.029 . . . . . . A 10 DG H5' . 34624 1 91 . 1 . 1 10 10 DG H5'' H 1 4.014 0.036 . . . . . . A 10 DG H5'' . 34624 1 92 . 1 . 1 10 10 DG H8 H 1 7.869 0.008 . . . . . . A 10 DG H8 . 34624 1 93 . 1 . 1 11 11 DC H1' H 1 5.724 0.019 . . . . . . A 11 DC H1' . 34624 1 94 . 1 . 1 11 11 DC H2' H 1 1.921 0.013 . . . . . . A 11 DC H2' . 34624 1 95 . 1 . 1 11 11 DC H2'' H 1 2.339 0.006 . . . . . . A 11 DC H2'' . 34624 1 96 . 1 . 1 11 11 DC H3' H 1 4.853 0.043 . . . . . . A 11 DC H3' . 34624 1 97 . 1 . 1 11 11 DC H4' H 1 4.141 0.035 . . . . . . A 11 DC H4' . 34624 1 98 . 1 . 1 11 11 DC H5 H 1 5.426 0.006 . . . . . . A 11 DC H5 . 34624 1 99 . 1 . 1 11 11 DC H6 H 1 7.347 0.008 . . . . . . A 11 DC H6 . 34624 1 100 . 1 . 1 11 11 DC H41 H 1 6.715 0.002 . . . . . . A 11 DC H41 . 34624 1 101 . 1 . 1 11 11 DC H42 H 1 8.497 0.007 . . . . . . A 11 DC H42 . 34624 1 102 . 1 . 1 12 12 DG H1 H 1 13.119 0.000 . . . . . . A 12 DG H1 . 34624 1 103 . 1 . 1 12 12 DG H1' H 1 6.162 0.004 . . . . . . A 12 DG H1' . 34624 1 104 . 1 . 1 12 12 DG H2' H 1 2.582 0.091 . . . . . . A 12 DG H2' . 34624 1 105 . 1 . 1 12 12 DG H2'' H 1 2.407 0.096 . . . . . . A 12 DG H2'' . 34624 1 106 . 1 . 1 12 12 DG H3' H 1 4.678 0.009 . . . . . . A 12 DG H3' . 34624 1 107 . 1 . 1 12 12 DG H4' H 1 4.075 0.005 . . . . . . A 12 DG H4' . 34624 1 108 . 1 . 1 12 12 DG H8 H 1 7.959 0.052 . . . . . . A 12 DG H8 . 34624 1 stop_ save_