################################### # 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 31238 _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' . . . 31238 1 2 '2D 1H-1H NOESY' . . . 31238 1 3 '2D 1H-13C HSQC' . . . 31238 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 C H1' H 1 5.5228 . . 1 . . . . A 56 C H1' . 31238 1 2 . 1 . 1 1 1 C H2' H 1 4.5251 . . 1 . . . . A 56 C H2' . 31238 1 3 . 1 . 1 1 1 C H3' H 1 4.4281 . . 1 . . . . A 56 C H3' . 31238 1 4 . 1 . 1 1 1 C H4' H 1 4.1533 . . 1 . . . . A 56 C H4' . 31238 1 5 . 1 . 1 1 1 C H5 H 1 6.1244 . . 1 . . . . A 56 C H5 . 31238 1 6 . 1 . 1 1 1 C H5' H 1 4.5777 . . . . . . . A 56 C H5' . 31238 1 7 . 1 . 1 1 1 C H6 H 1 8.2083 . . 1 . . . . A 56 C H6 . 31238 1 8 . 1 . 1 2 2 U H1' H 1 5.8724 . . 1 . . . . A 57 U H1' . 31238 1 9 . 1 . 1 2 2 U H2' H 1 4.6562 . . 1 . . . . A 57 U H2' . 31238 1 10 . 1 . 1 2 2 U H3 H 1 13.4712 . . 1 . . . . A 57 U H3 . 31238 1 11 . 1 . 1 2 2 U H3' H 1 4.5948 . . 1 . . . . A 57 U H3' . 31238 1 12 . 1 . 1 2 2 U H4' H 1 4.7214 . . 1 . . . . A 57 U H4' . 31238 1 13 . 1 . 1 2 2 U H5 H 1 5.5689 . . 1 . . . . A 57 U H5 . 31238 1 14 . 1 . 1 2 2 U H5' H 1 4.5902 . . . . . . . A 57 U H5' . 31238 1 15 . 1 . 1 2 2 U H6 H 1 8.2007 . . 1 . . . . A 57 U H6 . 31238 1 16 . 1 . 1 3 3 C H1' H 1 5.4581 . . 1 . . . . A 58 C H1' . 31238 1 17 . 1 . 1 3 3 C H2' H 1 4.4455 . . 1 . . . . A 58 C H2' . 31238 1 18 . 1 . 1 3 3 C H3' H 1 4.5289 . . 1 . . . . A 58 C H3' . 31238 1 19 . 1 . 1 3 3 C H4' H 1 4.6606 . . 1 . . . . A 58 C H4' . 31238 1 20 . 1 . 1 3 3 C H5 H 1 5.7995 . . 1 . . . . A 58 C H5 . 31238 1 21 . 1 . 1 3 3 C H5' H 1 4.2265 . . . . . . . A 58 C H5' . 31238 1 22 . 1 . 1 3 3 C H6 H 1 7.9470 . . 1 . . . . A 58 C H6 . 31238 1 23 . 1 . 1 4 4 C H1' H 1 5.3230 . . 1 . . . . A 59 C H1' . 31238 1 24 . 1 . 1 4 4 C H2' H 1 4.4416 . . 1 . . . . A 59 C H2' . 31238 1 25 . 1 . 1 4 4 C H3' H 1 4.1244 . . 1 . . . . A 59 C H3' . 31238 1 26 . 1 . 1 4 4 C H4' H 1 4.6018 . . 1 . . . . A 59 C H4' . 31238 1 27 . 1 . 1 4 4 C H5 H 1 5.5919 . . 1 . . . . A 59 C H5 . 31238 1 28 . 1 . 1 4 4 C H5' H 1 4.4971 . . . . . . . A 59 C H5' . 31238 1 29 . 1 . 1 4 4 C H6 H 1 7.8114 . . 1 . . . . A 59 C H6 . 31238 1 30 . 1 . 1 5 5 U H1' H 1 5.6983 . . 1 . . . . A 60 U H1' . 31238 1 31 . 1 . 1 5 5 U H2' H 1 4.6548 . . 1 . . . . A 60 U H2' . 31238 1 32 . 1 . 1 5 5 U H3 H 1 13.8168 . . 1 . . . . A 60 U H3 . 31238 1 33 . 1 . 1 5 5 U H5 H 1 6.7373 . . 1 . . . . A 60 U H5 . 31238 1 34 . 1 . 1 5 5 U H6 H 1 7.8922 . . 1 . . . . A 60 U H6 . 31238 1 35 . 1 . 1 6 6 U H1' H 1 5.7379 . . 1 . . . . A 61 U H1' . 31238 1 36 . 1 . 1 6 6 U H2' H 1 4.5465 . . 1 . . . . A 61 U H2' . 31238 1 37 . 1 . 1 6 6 U H3 H 1 13.6284 . . 1 . . . . A 61 U H3 . 31238 1 38 . 1 . 1 6 6 U H3' H 1 4.5046 . . 1 . . . . A 61 U H3' . 31238 1 39 . 1 . 1 6 6 U H4' H 1 4.1575 . . 1 . . . . A 61 U H4' . 31238 1 40 . 1 . 1 6 6 U H5 H 1 5.7786 . . 1 . . . . A 61 U H5 . 31238 1 41 . 1 . 1 6 6 U H5' H 1 4.2220 . . . . . . . A 61 U H5' . 31238 1 42 . 1 . 1 6 6 U H6 H 1 7.5806 . . 1 . . . . A 61 U H6 . 31238 1 43 . 1 . 1 7 7 C H1' H 1 5.4111 . . 1 . . . . A 62 C H1' . 31238 1 44 . 1 . 1 7 7 C H2' H 1 4.3112 . . 1 . . . . A 62 C H2' . 31238 1 45 . 1 . 1 7 7 C H3' H 1 4.5841 . . 1 . . . . A 62 C H3' . 31238 1 46 . 1 . 1 7 7 C H4' H 1 4.4335 . . 1 . . . . A 62 C H4' . 31238 1 47 . 1 . 1 7 7 C H5 H 1 5.9309 . . 1 . . . . A 62 C H5 . 31238 1 48 . 1 . 1 7 7 C H5' H 1 4.1441 . . . . . . . A 62 C H5' . 31238 1 49 . 1 . 1 7 7 C H6 H 1 8.0658 . . 1 . . . . A 62 C H6 . 31238 1 50 . 1 . 1 8 8 U H1' H 1 5.6914 . . 1 . . . . A 63 U H1' . 31238 1 51 . 1 . 1 8 8 U H2' H 1 4.3898 . . 1 . . . . A 63 U H2' . 31238 1 52 . 1 . 1 8 8 U H3 H 1 13.0867 . . 1 . . . . A 63 U H3 . 31238 1 53 . 1 . 1 8 8 U H3' H 1 4.1319 . . 1 . . . . A 63 U H3' . 31238 1 54 . 1 . 1 8 8 U H4' H 1 4.6294 . . 1 . . . . A 63 U H4' . 31238 1 55 . 1 . 1 8 8 U H5 H 1 5.5337 . . 1 . . . . A 63 U H5 . 31238 1 56 . 1 . 1 8 8 U H5' H 1 4.6486 . . . . . . . A 63 U H5' . 31238 1 57 . 1 . 1 8 8 U H6 H 1 7.8366 . . 1 . . . . A 63 U H6 . 31238 1 58 . 1 . 1 9 9 A H1' H 1 5.3291 . . 1 . . . . A 64 A H1' . 31238 1 59 . 1 . 1 9 9 A H2 H 1 6.3586 . . 1 . . . . A 64 A H2 . 31238 1 60 . 1 . 1 9 9 A H2' H 1 4.5806 . . 1 . . . . A 64 A H2' . 31238 1 61 . 1 . 1 9 9 A H3' H 1 4.5067 . . 1 . . . . A 64 A H3' . 31238 1 62 . 1 . 1 9 9 A H4' H 1 4.6182 . . 1 . . . . A 64 A H4' . 31238 1 63 . 1 . 1 9 9 A H5' H 1 4.4780 . . . . . . . A 64 A H5' . 31238 1 64 . 1 . 1 9 9 A H8 H 1 8.1017 . . 1 . . . . A 64 A H8 . 31238 1 65 . 1 . 1 10 10 A H1' H 1 5.7085 . . 1 . . . . A 65 A H1' . 31238 1 66 . 1 . 1 10 10 A H2 H 1 7.5554 . . 1 . . . . A 65 A H2 . 31238 1 67 . 1 . 1 10 10 A H2' H 1 4.4112 . . 1 . . . . A 65 A H2' . 31238 1 68 . 1 . 1 10 10 A H8 H 1 7.3268 . . 1 . . . . A 65 A H8 . 31238 1 69 . 1 . 1 11 11 U H1' H 1 5.4974 . . 1 . . . . A 66 U H1' . 31238 1 70 . 1 . 1 11 11 U H2' H 1 4.2216 . . 1 . . . . A 66 U H2' . 31238 1 71 . 1 . 1 11 11 U H3 H 1 13.6536 . . 1 . . . . A 66 U H3 . 31238 1 72 . 1 . 1 11 11 U H3' H 1 4.6005 . . 1 . . . . A 66 U H3' . 31238 1 73 . 1 . 1 11 11 U H4' H 1 4.4731 . . 1 . . . . A 66 U H4' . 31238 1 74 . 1 . 1 11 11 U H5 H 1 5.6150 . . 1 . . . . A 66 U H5 . 31238 1 75 . 1 . 1 11 11 U H5' H 1 4.0337 . . . . . . . A 66 U H5' . 31238 1 76 . 1 . 1 11 11 U H6 H 1 7.9050 . . 1 . . . . A 66 U H6 . 31238 1 77 . 1 . 1 12 12 U H1' H 1 5.1767 . . 1 . . . . A 67 U H1' . 31238 1 78 . 1 . 1 12 12 U H2' H 1 4.1043 . . 1 . . . . A 67 U H2' . 31238 1 79 . 1 . 1 12 12 U H4' H 1 3.7748 . . 1 . . . . A 67 U H4' . 31238 1 80 . 1 . 1 12 12 U H5 H 1 5.5586 . . 1 . . . . A 67 U H5 . 31238 1 81 . 1 . 1 12 12 U H5' H 1 4.1573 . . . . . . . A 67 U H5' . 31238 1 82 . 1 . 1 12 12 U H6 H 1 7.5852 . . 1 . . . . A 67 U H6 . 31238 1 83 . 1 . 1 13 13 A H1' H 1 5.9221 . . 1 . . . . A 68 A H1' . 31238 1 84 . 1 . 1 13 13 A H2 H 1 7.6429 . . 1 . . . . A 68 A H2 . 31238 1 85 . 1 . 1 13 13 A H2' H 1 4.8582 . . 1 . . . . A 68 A H2' . 31238 1 86 . 1 . 1 13 13 A H3' H 1 4.5121 . . 1 . . . . A 68 A H3' . 31238 1 87 . 1 . 1 13 13 A H4' H 1 4.4279 . . 1 . . . . A 68 A H4' . 31238 1 88 . 1 . 1 13 13 A H5' H 1 4.6071 . . . . . . . A 68 A H5' . 31238 1 89 . 1 . 1 13 13 A H8 H 1 7.5819 . . 1 . . . . A 68 A H8 . 31238 1 90 . 1 . 1 14 14 U H1' H 1 5.5271 . . 1 . . . . A 69 U H1' . 31238 1 91 . 1 . 1 14 14 U H2' H 1 4.5841 . . 1 . . . . A 69 U H2' . 31238 1 92 . 1 . 1 14 14 U H3 H 1 10.9473 . . 1 . . . . A 69 U H3 . 31238 1 93 . 1 . 1 14 14 U H4' H 1 4.5384 . . 1 . . . . A 69 U H4' . 31238 1 94 . 1 . 1 14 14 U H5 H 1 5.8617 . . 1 . . . . A 69 U H5 . 31238 1 95 . 1 . 1 14 14 U H5' H 1 4.7043 . . . . . . . A 69 U H5' . 31238 1 96 . 1 . 1 14 14 U H6 H 1 7.8899 . . 1 . . . . A 69 U H6 . 31238 1 97 . 1 . 1 15 15 U H1' H 1 5.5848 . . 1 . . . . A 70 U H1' . 31238 1 98 . 1 . 1 15 15 U H2' H 1 4.6348 . . 1 . . . . A 70 U H2' . 31238 1 99 . 1 . 1 15 15 U H3 H 1 13.4992 . . 1 . . . . A 70 U H3 . 31238 1 100 . 1 . 1 15 15 U H3' H 1 4.5624 . . 1 . . . . A 70 U H3' . 31238 1 101 . 1 . 1 15 15 U H4' H 1 4.3380 . . 1 . . . . A 70 U H4' . 31238 1 102 . 1 . 1 15 15 U H5 H 1 5.8714 . . 1 . . . . A 70 U H5 . 31238 1 103 . 1 . 1 15 15 U H5' H 1 4.3902 . . . . . . . A 70 U H5' . 31238 1 104 . 1 . 1 15 15 U H6 H 1 7.9092 . . 1 . . . . A 70 U H6 . 31238 1 105 . 1 . 1 16 16 A H1' H 1 5.5315 . . 1 . . . . A 71 A H1' . 31238 1 106 . 1 . 1 16 16 A H2 H 1 6.0146 . . 1 . . . . A 71 A H2 . 31238 1 107 . 1 . 1 16 16 A H2' H 1 4.6380 . . 1 . . . . A 71 A H2' . 31238 1 108 . 1 . 1 16 16 A H3' H 1 4.7462 . . 1 . . . . A 71 A H3' . 31238 1 109 . 1 . 1 16 16 A H4' H 1 4.3031 . . 1 . . . . A 71 A H4' . 31238 1 110 . 1 . 1 16 16 A H8 H 1 8.2508 . . 1 . . . . A 71 A H8 . 31238 1 111 . 1 . 1 17 17 A H1 H 1 12.6684 . . . . . . . A 72 A H1 . 31238 1 112 . 1 . 1 17 17 A H1' H 1 5.9219 . . . . . . . A 72 A H1' . 31238 1 113 . 1 . 1 17 17 A H2 H 1 7.7052 . . . . . . . A 72 A H2 . 31238 1 114 . 1 . 1 17 17 A H3' H 1 4.5604 . . . . . . . A 72 A H3' . 31238 1 115 . 1 . 1 17 17 A H4' H 1 4.5262 . . . . . . . A 72 A H4' . 31238 1 116 . 1 . 1 17 17 A H5' H 1 4.2781 . . . . . . . A 72 A H5' . 31238 1 117 . 1 . 1 17 17 A H8 H 1 7.7842 . . . . . . . A 72 A H8 . 31238 1 118 . 1 . 1 17 17 A HO2' H 1 4.6501 . . . . . . . A 72 A HO2' . 31238 1 119 . 1 . 1 18 18 A H1' H 1 5.7443 . . 1 . . . . A 73 A H1' . 31238 1 120 . 1 . 1 18 18 A H2 H 1 7.2495 . . 1 . . . . A 73 A H2 . 31238 1 121 . 1 . 1 18 18 A H2' H 1 4.5161 . . 1 . . . . A 73 A H2' . 31238 1 122 . 1 . 1 18 18 A H3' H 1 4.1441 . . 1 . . . . A 73 A H3' . 31238 1 123 . 1 . 1 18 18 A H8 H 1 7.7842 . . 1 . . . . A 73 A H8 . 31238 1 124 . 1 . 1 19 19 A H1' H 1 5.3252 . . 1 . . . . A 74 A H1' . 31238 1 125 . 1 . 1 19 19 A H2 H 1 7.2799 . . 1 . . . . A 74 A H2 . 31238 1 126 . 1 . 1 19 19 A H2' H 1 4.6261 . . 1 . . . . A 74 A H2' . 31238 1 127 . 1 . 1 19 19 A H3' H 1 4.5035 . . 1 . . . . A 74 A H3' . 31238 1 128 . 1 . 1 19 19 A H4' H 1 4.1414 . . 1 . . . . A 74 A H4' . 31238 1 129 . 1 . 1 19 19 A H5' H 1 4.4249 . . . . . . . A 74 A H5' . 31238 1 130 . 1 . 1 19 19 A H8 H 1 7.5774 . . 1 . . . . A 74 A H8 . 31238 1 131 . 1 . 1 20 20 G H1 H 1 12.6890 . . 1 . . . . A 75 G H1 . 31238 1 132 . 1 . 1 20 20 G H1' H 1 5.2841 . . 1 . . . . A 75 G H1' . 31238 1 133 . 1 . 1 20 20 G H2' H 1 4.5699 . . 1 . . . . A 75 G H2' . 31238 1 134 . 1 . 1 20 20 G H3' H 1 4.4803 . . 1 . . . . A 75 G H3' . 31238 1 135 . 1 . 1 20 20 G H4' H 1 4.4210 . . 1 . . . . A 75 G H4' . 31238 1 136 . 1 . 1 20 20 G H5' H 1 4.0696 . . . . . . . A 75 G H5' . 31238 1 137 . 1 . 1 20 20 G H8 H 1 7.0384 . . 1 . . . . A 75 G H8 . 31238 1 138 . 1 . 1 21 21 G H1 H 1 12.5050 . . 1 . . . . A 76 G H1 . 31238 1 139 . 1 . 1 21 21 G H1' H 1 5.7588 . . 1 . . . . A 76 G H1' . 31238 1 140 . 1 . 1 21 21 G H2' H 1 4.6536 . . 1 . . . . A 76 G H2' . 31238 1 141 . 1 . 1 21 21 G H3' H 1 4.5522 . . 1 . . . . A 76 G H3' . 31238 1 142 . 1 . 1 21 21 G H4' H 1 4.4813 . . 1 . . . . A 76 G H4' . 31238 1 143 . 1 . 1 21 21 G H5' H 1 4.0890 . . . . . . . A 76 G H5' . 31238 1 144 . 1 . 1 21 21 G H8 H 1 7.1819 . . 1 . . . . A 76 G H8 . 31238 1 145 . 1 . 1 22 22 A H1' H 1 5.9818 . . 1 . . . . A 77 A H1' . 31238 1 146 . 1 . 1 22 22 A H2 H 1 7.5172 . . 1 . . . . A 77 A H2 . 31238 1 147 . 1 . 1 22 22 A H2' H 1 4.5942 . . 1 . . . . A 77 A H2' . 31238 1 148 . 1 . 1 22 22 A H3' H 1 4.5336 . . 1 . . . . A 77 A H3' . 31238 1 149 . 1 . 1 22 22 A H4' H 1 4.6585 . . 1 . . . . A 77 A H4' . 31238 1 150 . 1 . 1 22 22 A H5' H 1 4.1420 . . . . . . . A 77 A H5' . 31238 1 151 . 1 . 1 22 22 A H8 H 1 7.6788 . . 1 . . . . A 77 A H8 . 31238 1 152 . 1 . 1 23 23 G H1' H 1 5.5933 . . 1 . . . . A 78 G H1' . 31238 1 153 . 1 . 1 23 23 G H2' H 1 4.0333 . . 1 . . . . A 78 G H2' . 31238 1 154 . 1 . 1 23 23 G H3' H 1 4.4776 . . 1 . . . . A 78 G H3' . 31238 1 155 . 1 . 1 23 23 G H4' H 1 4.2541 . . 1 . . . . A 78 G H4' . 31238 1 156 . 1 . 1 23 23 G H5' H 1 4.6180 . . . . . . . A 78 G H5' . 31238 1 157 . 1 . 1 23 23 G H8 H 1 7.3410 . . 1 . . . . A 78 G H8 . 31238 1 stop_ save_