################################### # 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 30336 _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 100MS' . . . 30336 1 2 '2D 1H-1H NOESY 100MS' . . . 30336 1 3 '2D 1H-1H NOESY 50MS' . . . 30336 1 4 '2D 1H-1H NOESY 50MS' . . . 30336 1 5 '2D 1H-1H NOESY 300MS' . . . 30336 1 6 '2D 1H-1H TOCSY' . . . 30336 1 7 '2D 1H-1H NOESY 150MS' . . . 30336 1 8 '1D 31P' . . . 30336 1 9 '1H, 31P-correlated 2D' . . . 30336 1 10 '2D 1H-1H ROESY' . . . 30336 1 11 '2D 1H-13C HSQC' . . . 30336 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 5.948 0.005 12 1 . . . . A 1 DC H1' . 30336 1 2 . 1 . 1 1 1 DC H2' H 1 1.939 0.006 10 2 . . . . A 1 DC H2' . 30336 1 3 . 1 . 1 1 1 DC H2'' H 1 2.451 0.008 10 2 . . . . A 1 DC H2'' . 30336 1 4 . 1 . 1 1 1 DC H3' H 1 4.626 0.004 10 1 . . . . A 1 DC H3' . 30336 1 5 . 1 . 1 1 1 DC H4' H 1 4.080 0.002 2 1 . . . . A 1 DC H4' . 30336 1 6 . 1 . 1 1 1 DC H5 H 1 5.921 0.000 2 1 . . . . A 1 DC H5 . 30336 1 7 . 1 . 1 1 1 DC H6 H 1 7.693 0.002 12 1 . . . . A 1 DC H6 . 30336 1 8 . 1 . 1 2 2 DC H1' H 1 5.702 0.002 10 1 . . . . A 2 DC H1' . 30336 1 9 . 1 . 1 2 2 DC H2' H 1 2.014 0.008 8 2 . . . . A 2 DC H2' . 30336 1 10 . 1 . 1 2 2 DC H2'' H 1 2.157 0.008 8 2 . . . . A 2 DC H2'' . 30336 1 11 . 1 . 1 2 2 DC H3' H 1 4.780 0.013 4 1 . . . . A 2 DC H3' . 30336 1 12 . 1 . 1 2 2 DC H4' H 1 4.079 0.003 4 1 . . . . A 2 DC H4' . 30336 1 13 . 1 . 1 2 2 DC H5 H 1 5.714 0.010 8 1 . . . . A 2 DC H5 . 30336 1 14 . 1 . 1 2 2 DC H6 H 1 7.536 0.004 20 1 . . . . A 2 DC H6 . 30336 1 15 . 1 . 1 3 3 DA H1' H 1 5.791 0.009 14 1 . . . . A 3 DA H1' . 30336 1 16 . 1 . 1 3 3 DA H2 H 1 7.613 0.003 6 1 . . . . A 3 DA H2 . 30336 1 17 . 1 . 1 3 3 DA H2' H 1 2.816 0.004 8 2 . . . . A 3 DA H2' . 30336 1 18 . 1 . 1 3 3 DA H2'' H 1 2.889 0.004 8 2 . . . . A 3 DA H2'' . 30336 1 19 . 1 . 1 3 3 DA H3' H 1 5.062 0.007 8 1 . . . . A 3 DA H3' . 30336 1 20 . 1 . 1 3 3 DA H4' H 1 4.412 0.002 4 1 . . . . A 3 DA H4' . 30336 1 21 . 1 . 1 3 3 DA H8 H 1 8.230 0.008 14 1 . . . . A 3 DA H8 . 30336 1 22 . 1 . 1 4 4 DA H1' H 1 6.106 0.007 18 1 . . . . A 4 DA H1' . 30336 1 23 . 1 . 1 4 4 DA H2 H 1 7.709 0.006 8 1 . . . . A 4 DA H2 . 30336 1 24 . 1 . 1 4 4 DA H2' H 1 2.724 0.003 8 2 . . . . A 4 DA H2' . 30336 1 25 . 1 . 1 4 4 DA H2'' H 1 2.836 0.005 8 2 . . . . A 4 DA H2'' . 30336 1 26 . 1 . 1 4 4 DA H3' H 1 5.062 0.006 10 1 . . . . A 4 DA H3' . 30336 1 27 . 1 . 1 4 4 DA H4' H 1 4.514 0.001 10 1 . . . . A 4 DA H4' . 30336 1 28 . 1 . 1 4 4 DA H8 H 1 8.172 0.008 24 1 . . . . A 4 DA H8 . 30336 1 29 . 1 . 1 5 5 DG H1' H 1 5.170 0.007 14 1 . . . . A 5 DG H1' . 30336 1 30 . 1 . 1 5 5 DG H2' H 1 2.189 0.004 8 2 . . . . A 5 DG H2' . 30336 1 31 . 1 . 1 5 5 DG H2'' H 1 2.381 0.003 8 2 . . . . A 5 DG H2'' . 30336 1 32 . 1 . 1 5 5 DG H3' H 1 4.679 0.007 8 1 . . . . A 5 DG H3' . 30336 1 33 . 1 . 1 5 5 DG H8 H 1 7.338 0.005 17 1 . . . . A 5 DG H8 . 30336 1 34 . 1 . 1 6 6 DA H1' H 1 5.661 0.005 16 1 . . . . A 6 DA H1' . 30336 1 35 . 1 . 1 6 6 DA H2 H 1 8.328 0.003 7 1 . . . . A 6 DA H2 . 30336 1 36 . 1 . 1 6 6 DA H2' H 1 2.007 0.005 8 2 . . . . A 6 DA H2' . 30336 1 37 . 1 . 1 6 6 DA H2'' H 1 2.039 0.010 8 2 . . . . A 6 DA H2'' . 30336 1 38 . 1 . 1 6 6 DA H3' H 1 4.564 0.004 8 1 . . . . A 6 DA H3' . 30336 1 39 . 1 . 1 6 6 DA H4' H 1 3.991 0.000 2 1 . . . . A 6 DA H4' . 30336 1 40 . 1 . 1 6 6 DA H5' H 1 3.630 0.003 4 2 . . . . A 6 DA H5' . 30336 1 41 . 1 . 1 6 6 DA H5'' H 1 3.468 0.023 6 2 . . . . A 6 DA H5'' . 30336 1 42 . 1 . 1 6 6 DA H8 H 1 7.628 0.004 19 1 . . . . A 6 DA H8 . 30336 1 43 . 1 . 1 7 7 DT H1' H 1 5.660 0.007 16 1 . . . . A 7 DT H1' . 30336 1 44 . 1 . 1 7 7 DT H2' H 1 1.959 0.007 8 2 . . . . A 7 DT H2' . 30336 1 45 . 1 . 1 7 7 DT H2'' H 1 2.618 0.003 8 2 . . . . A 7 DT H2'' . 30336 1 46 . 1 . 1 7 7 DT H3' H 1 4.558 0.002 14 1 . . . . A 7 DT H3' . 30336 1 47 . 1 . 1 7 7 DT H4' H 1 3.683 0.000 2 1 . . . . A 7 DT H4' . 30336 1 48 . 1 . 1 7 7 DT H6 H 1 6.739 0.004 18 1 . . . . A 7 DT H6 . 30336 1 49 . 1 . 1 7 7 DT H71 H 1 0.919 0.003 8 1 . . . . A 7 DT H71 . 30336 1 50 . 1 . 1 7 7 DT H72 H 1 0.919 0.003 8 1 . . . . A 7 DT H72 . 30336 1 51 . 1 . 1 7 7 DT H73 H 1 0.919 0.003 8 1 . . . . A 7 DT H73 . 30336 1 52 . 1 . 1 8 8 DA H1' H 1 6.039 0.011 14 1 . . . . A 8 DA H1' . 30336 1 53 . 1 . 1 8 8 DA H2 H 1 7.565 0.000 2 1 . . . . A 8 DA H2 . 30336 1 54 . 1 . 1 8 8 DA H2' H 1 2.565 0.007 8 2 . . . . A 8 DA H2' . 30336 1 55 . 1 . 1 8 8 DA H2'' H 1 2.818 0.002 8 2 . . . . A 8 DA H2'' . 30336 1 56 . 1 . 1 8 8 DA H3' H 1 5.028 0.006 6 1 . . . . A 8 DA H3' . 30336 1 57 . 1 . 1 8 8 DA H4' H 1 4.361 0.005 4 1 . . . . A 8 DA H4' . 30336 1 58 . 1 . 1 8 8 DA H8 H 1 8.005 0.002 10 1 . . . . A 8 DA H8 . 30336 1 59 . 1 . 1 9 9 DG H1' H 1 5.862 0.006 10 1 . . . . A 9 DG H1' . 30336 1 60 . 1 . 1 9 9 DG H2' H 1 2.128 0.017 6 2 . . . . A 9 DG H2' . 30336 1 61 . 1 . 1 9 9 DG H2'' H 1 2.434 0.008 8 2 . . . . A 9 DG H2'' . 30336 1 62 . 1 . 1 9 9 DG H3' H 1 5.011 0.010 2 1 . . . . A 9 DG H3' . 30336 1 63 . 1 . 1 9 9 DG H4' H 1 4.429 0.000 2 1 . . . . A 9 DG H4' . 30336 1 64 . 1 . 1 9 9 DG H8 H 1 7.589 0.007 12 1 . . . . A 9 DG H8 . 30336 1 65 . 2 . 2 1 1 DC H1' H 1 5.844 0.006 12 1 . . . . B 10 DC H1' . 30336 1 66 . 2 . 2 1 1 DC H2' H 1 2.128 0.007 8 2 . . . . B 10 DC H2' . 30336 1 67 . 2 . 2 1 1 DC H2'' H 1 2.461 0.012 8 2 . . . . B 10 DC H2'' . 30336 1 68 . 2 . 2 1 1 DC H3' H 1 4.797 0.003 4 1 . . . . B 10 DC H3' . 30336 1 69 . 2 . 2 1 1 DC H5 H 1 5.830 0.000 2 1 . . . . B 10 DC H5 . 30336 1 70 . 2 . 2 1 1 DC H6 H 1 7.691 0.003 12 1 . . . . B 10 DC H6 . 30336 1 71 . 2 . 2 2 2 DT H1' H 1 5.629 0.005 12 1 . . . . B 11 DT H1' . 30336 1 72 . 2 . 2 2 2 DT H2' H 1 2.219 0.010 8 2 . . . . B 11 DT H2' . 30336 1 73 . 2 . 2 2 2 DT H2'' H 1 2.545 0.001 8 2 . . . . B 11 DT H2'' . 30336 1 74 . 2 . 2 2 2 DT H3' H 1 4.695 0.017 6 1 . . . . B 11 DT H3' . 30336 1 75 . 2 . 2 2 2 DT H6 H 1 7.499 0.003 14 1 . . . . B 11 DT H6 . 30336 1 76 . 2 . 2 2 2 DT H71 H 1 1.683 0.003 8 1 . . . . B 11 DT H71 . 30336 1 77 . 2 . 2 2 2 DT H72 H 1 1.683 0.003 8 1 . . . . B 11 DT H72 . 30336 1 78 . 2 . 2 2 2 DT H73 H 1 1.683 0.003 8 1 . . . . B 11 DT H73 . 30336 1 79 . 2 . 2 3 3 DA H1' H 1 6.462 0.003 14 1 . . . . B 12 DA H1' . 30336 1 80 . 2 . 2 3 3 DA H2 H 1 7.495 0.008 8 1 . . . . B 12 DA H2 . 30336 1 81 . 2 . 2 3 3 DA H2' H 1 2.795 0.001 8 2 . . . . B 12 DA H2' . 30336 1 82 . 2 . 2 3 3 DA H2'' H 1 3.075 0.000 6 2 . . . . B 12 DA H2'' . 30336 1 83 . 2 . 2 3 3 DA H3' H 1 5.096 0.007 10 1 . . . . B 12 DA H3' . 30336 1 84 . 2 . 2 3 3 DA H4' H 1 4.500 0.008 4 1 . . . . B 12 DA H4' . 30336 1 85 . 2 . 2 3 3 DA H8 H 1 8.521 0.001 18 1 . . . . B 12 DA H8 . 30336 1 86 . 2 . 2 4 4 DT H1' H 1 5.763 0.009 12 1 . . . . B 13 DT H1' . 30336 1 87 . 2 . 2 4 4 DT H2' H 1 2.090 0.008 8 2 . . . . B 13 DT H2' . 30336 1 88 . 2 . 2 4 4 DT H2'' H 1 2.415 0.006 10 2 . . . . B 13 DT H2'' . 30336 1 89 . 2 . 2 4 4 DT H3' H 1 4.829 0.003 4 1 . . . . B 13 DT H3' . 30336 1 90 . 2 . 2 4 4 DT H4' H 1 4.219 0.000 2 1 . . . . B 13 DT H4' . 30336 1 91 . 2 . 2 4 4 DT H6 H 1 7.147 0.004 17 1 . . . . B 13 DT H6 . 30336 1 92 . 2 . 2 4 4 DT H71 H 1 1.566 0.003 10 1 . . . . B 13 DT H71 . 30336 1 93 . 2 . 2 4 4 DT H72 H 1 1.566 0.003 10 1 . . . . B 13 DT H72 . 30336 1 94 . 2 . 2 4 4 DT H73 H 1 1.566 0.003 10 1 . . . . B 13 DT H73 . 30336 1 95 . 2 . 2 5 5 DC H1' H 1 5.301 0.006 21 1 . . . . B 14 DC H1' . 30336 1 96 . 2 . 2 5 5 DC H2' H 1 1.809 0.005 10 2 . . . . B 14 DC H2' . 30336 1 97 . 2 . 2 5 5 DC H2'' H 1 2.113 0.014 10 2 . . . . B 14 DC H2'' . 30336 1 98 . 2 . 2 5 5 DC H3' H 1 4.530 0.003 16 1 . . . . B 14 DC H3' . 30336 1 99 . 2 . 2 5 5 DC H4' H 1 2.942 0.008 3 1 . . . . B 14 DC H4' . 30336 1 100 . 2 . 2 5 5 DC H5 H 1 5.491 0.004 14 1 . . . . B 14 DC H5 . 30336 1 101 . 2 . 2 5 5 DC H5' H 1 3.569 0.003 6 2 . . . . B 14 DC H5' . 30336 1 102 . 2 . 2 5 5 DC H5'' H 1 2.942 0.009 2 2 . . . . B 14 DC H5'' . 30336 1 103 . 2 . 2 5 5 DC H6 H 1 7.447 0.005 20 1 . . . . B 14 DC H6 . 30336 1 104 . 2 . 2 6 6 DT H1' H 1 5.587 0.003 12 1 . . . . B 15 DT H1' . 30336 1 105 . 2 . 2 6 6 DT H2' H 1 1.799 0.002 8 2 . . . . B 15 DT H2' . 30336 1 106 . 2 . 2 6 6 DT H2'' H 1 2.267 0.003 8 2 . . . . B 15 DT H2'' . 30336 1 107 . 2 . 2 6 6 DT H3' H 1 4.452 0.003 12 1 . . . . B 15 DT H3' . 30336 1 108 . 2 . 2 6 6 DT H4' H 1 3.984 0.006 4 1 . . . . B 15 DT H4' . 30336 1 109 . 2 . 2 6 6 DT H6 H 1 7.060 0.003 22 1 . . . . B 15 DT H6 . 30336 1 110 . 2 . 2 6 6 DT H71 H 1 1.438 0.003 10 1 . . . . B 15 DT H71 . 30336 1 111 . 2 . 2 6 6 DT H72 H 1 1.438 0.003 10 1 . . . . B 15 DT H72 . 30336 1 112 . 2 . 2 6 6 DT H73 H 1 1.438 0.003 10 1 . . . . B 15 DT H73 . 30336 1 113 . 2 . 2 7 7 DT H1' H 1 5.812 0.003 10 1 . . . . B 16 DT H1' . 30336 1 114 . 2 . 2 7 7 DT H2' H 1 1.795 0.007 6 2 . . . . B 16 DT H2' . 30336 1 115 . 2 . 2 7 7 DT H2'' H 1 2.260 0.011 8 2 . . . . B 16 DT H2'' . 30336 1 116 . 2 . 2 7 7 DT H3' H 1 4.615 0.005 12 1 . . . . B 16 DT H3' . 30336 1 117 . 2 . 2 7 7 DT H4' H 1 3.975 0.000 2 1 . . . . B 16 DT H4' . 30336 1 118 . 2 . 2 7 7 DT H6 H 1 6.985 0.006 16 1 . . . . B 16 DT H6 . 30336 1 119 . 2 . 2 7 7 DT H71 H 1 1.551 0.006 10 1 . . . . B 16 DT H71 . 30336 1 120 . 2 . 2 7 7 DT H72 H 1 1.551 0.006 10 1 . . . . B 16 DT H72 . 30336 1 121 . 2 . 2 7 7 DT H73 H 1 1.551 0.006 10 1 . . . . B 16 DT H73 . 30336 1 122 . 2 . 2 8 8 DG H1' H 1 5.484 0.003 8 1 . . . . B 17 DG H1' . 30336 1 123 . 2 . 2 8 8 DG H2' H 1 2.643 0.004 8 2 . . . . B 17 DG H2' . 30336 1 124 . 2 . 2 8 8 DG H2'' H 1 2.672 0.006 8 2 . . . . B 17 DG H2'' . 30336 1 125 . 2 . 2 8 8 DG H3' H 1 4.960 0.001 4 1 . . . . B 17 DG H3' . 30336 1 126 . 2 . 2 8 8 DG H8 H 1 7.866 0.007 12 1 . . . . B 17 DG H8 . 30336 1 127 . 2 . 2 9 9 DG H1' H 1 6.219 0.002 10 1 . . . . B 18 DG H1' . 30336 1 128 . 2 . 2 9 9 DG H2' H 1 2.374 0.005 6 2 . . . . B 18 DG H2' . 30336 1 129 . 2 . 2 9 9 DG H2'' H 1 2.560 0.006 6 2 . . . . B 18 DG H2'' . 30336 1 130 . 2 . 2 9 9 DG H3' H 1 4.669 0.003 8 1 . . . . B 18 DG H3' . 30336 1 131 . 2 . 2 9 9 DG H4' H 1 4.265 0.004 4 1 . . . . B 18 DG H4' . 30336 1 132 . 2 . 2 9 9 DG H8 H 1 7.858 0.006 16 1 . . . . B 18 DG H8 . 30336 1 133 . 3 . 3 1 1 BVV H1 H 1 8.206 0.003 10 1 . . . . B 101 BVV H1 . 30336 1 134 . 3 . 3 1 1 BVV H2 H 1 7.956 0.003 18 1 . . . . B 101 BVV H2 . 30336 1 135 . 3 . 3 1 1 BVV H11 H 1 7.278 0.003 8 1 . . . . B 101 BVV H11 . 30336 1 136 . 3 . 3 1 1 BVV H12 H 1 8.273 0.000 2 1 . . . . B 101 BVV H12 . 30336 1 137 . 3 . 3 1 1 BVV H15 H 1 8.411 0.016 22 1 . . . . B 101 BVV H15 . 30336 1 138 . 3 . 3 1 1 BVV H17 H 1 8.203 0.006 18 1 . . . . B 101 BVV H17 . 30336 1 139 . 3 . 3 1 1 BVV H9 H 1 5.859 0.012 6 1 . . . . B 101 BVV H9 . 30336 1 140 . 3 . 3 1 1 BVV H10 H 1 5.859 0.012 6 1 . . . . B 101 BVV H10 . 30336 1 stop_ save_