################################### # 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 50268 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 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 ; Assignments for DMA: 120 2 1 DMA H8 H 1 2.9065 . . 1 121 2 1 DMA H9 H 1 2.9065 . . 1 122 2 1 DMA H10 H 1 2.9065 . . 1 123 2 1 DMA H11 H 1 2.9065 . . 1 124 2 1 DMA H12 H 1 2.9065 . . 1 125 2 1 DMA H13 H 1 2.9065 . . 1 ; _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' . . . 50268 1 2 '2D 1H-1H NOESY' . . . 50268 1 3 '2D 1H-1H NOESY' . . . 50268 1 4 '2D 1H-1H NOESY' . . . 50268 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 . . 50268 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 G H1' H 1 5.7693 . . 1 . . . . . 1 G H1' . 50268 1 2 . 1 . 1 1 1 G H2' H 1 4.919 . . 1 . . . . . 1 G H2' . 50268 1 3 . 1 . 1 1 1 G H8 H 1 8.0965 . . 1 . . . . . 1 G H8 . 50268 1 4 . 1 . 1 2 2 G H1' H 1 5.8309 . . 1 . . . . . 2 G H1' . 50268 1 5 . 1 . 1 2 2 G H2' H 1 4.919 . . 1 . . . . . 2 G H2' . 50268 1 6 . 1 . 1 2 2 G H8 H 1 7.5556 . . 1 . . . . . 2 G H8 . 50268 1 7 . 1 . 1 3 3 A H1' H 1 5.9374 . . 1 . . . . . 3 A H1' . 50268 1 8 . 1 . 1 3 3 A H2 H 1 7.7052 . . 1 . . . . . 3 A H2 . 50268 1 9 . 1 . 1 3 3 A H2' H 1 4.5152 . . 1 . . . . . 3 A H2' . 50268 1 10 . 1 . 1 3 3 A H8 H 1 7.7589 . . 1 . . . . . 3 A H8 . 50268 1 11 . 1 . 1 4 4 U H1' H 1 5.4307 . . 1 . . . . . 4 U H1' . 50268 1 12 . 1 . 1 4 4 U H2' H 1 4.3148 . . 1 . . . . . 4 U H2' . 50268 1 13 . 1 . 1 4 4 U H6 H 1 7.5058 . . 1 . . . . . 4 U H6 . 50268 1 14 . 1 . 1 5 5 C H1' H 1 5.5206 . . 1 . . . . . 5 C H1' . 50268 1 15 . 1 . 1 5 5 C H2' H 1 4.2347 . . 1 . . . . . 5 C H2' . 50268 1 16 . 1 . 1 5 5 C H6 H 1 7.6918 . . 1 . . . . . 5 C H6 . 50268 1 17 . 1 . 1 6 6 A H1' H 1 5.7169 . . 1 . . . . . 6 A H1' . 50268 1 18 . 1 . 1 6 6 A H2 H 1 6.8399 . . 1 . . . . . 6 A H2 . 50268 1 19 . 1 . 1 6 6 A H8 H 1 7.8142 . . 1 . . . . . 6 A H8 . 50268 1 20 . 1 . 1 7 7 A H1' H 1 5.4921 . . 1 . . . . . 7 A H1' . 50268 1 21 . 1 . 1 7 7 A H2 H 1 7.6522 . . 1 . . . . . 7 A H2 . 50268 1 22 . 1 . 1 7 7 A H8 H 1 7.4506 . . 1 . . . . . 7 A H8 . 50268 1 23 . 1 . 1 9 9 A H1' H 1 5.7235 . . 1 . . . . . 9 A H1' . 50268 1 24 . 1 . 1 9 9 A H2 H 1 7.8729 . . 1 . . . . . 9 A H2 . 50268 1 25 . 1 . 1 9 9 A H8 H 1 8.0206 . . 1 . . . . . 9 A H8 . 50268 1 26 . 1 . 1 10 10 G H1' H 1 5.4139 . . 1 . . . . . 10 G H1' . 50268 1 27 . 1 . 1 10 10 G H8 H 1 7.6502 . . 1 . . . . . 10 G H8 . 50268 1 28 . 1 . 1 12 12 A H1' H 1 5.7453 . . 1 . . . . . 12 A H1' . 50268 1 29 . 1 . 1 12 12 A H2 H 1 7.5287 . . 1 . . . . . 12 A H2 . 50268 1 30 . 1 . 1 12 12 A H8 H 1 8.1796 . . 1 . . . . . 12 A H8 . 50268 1 31 . 1 . 1 13 13 G H1' H 1 5.6196 . . 1 . . . . . 13 G H1' . 50268 1 32 . 1 . 1 13 13 G H8 H 1 7.2797 . . 1 . . . . . 13 G H8 . 50268 1 33 . 1 . 1 14 14 G H1' H 1 5.7356 . . 1 . . . . . 14 G H1' . 50268 1 34 . 1 . 1 14 14 G H2' H 1 4.5963 . . 1 . . . . . 14 G H2' . 50268 1 35 . 1 . 1 14 14 G H8 H 1 7.1393 . . 1 . . . . . 14 G H8 . 50268 1 36 . 1 . 1 15 15 U H1' H 1 5.6125 . . 1 . . . . . 15 U H1' . 50268 1 37 . 1 . 1 15 15 U H2' H 1 4.6435 . . 1 . . . . . 15 U H2' . 50268 1 38 . 1 . 1 15 15 U H6 H 1 7.6216 . . 1 . . . . . 15 U H6 . 50268 1 39 . 1 . 1 16 16 G H1' H 1 5.7499 . . 1 . . . . . 16 G H1' . 50268 1 40 . 1 . 1 16 16 G H2' H 1 4.6435 . . 1 . . . . . 16 G H2' . 50268 1 41 . 1 . 1 16 16 G H8 H 1 7.8828 . . 1 . . . . . 16 G H8 . 50268 1 42 . 1 . 1 17 17 U H1' H 1 5.4034 . . 1 . . . . . 17 U H1' . 50268 1 43 . 1 . 1 17 17 U H2' H 1 4.4607 . . 1 . . . . . 17 U H2' . 50268 1 44 . 1 . 1 17 17 U H6 H 1 7.6009 . . 1 . . . . . 17 U H6 . 50268 1 45 . 1 . 1 18 18 G H1' H 1 5.7403 . . 1 . . . . . 18 G H1' . 50268 1 46 . 1 . 1 18 18 G H2' H 1 4.4885 . . 1 . . . . . 18 G H2' . 50268 1 47 . 1 . 1 18 18 G H8 H 1 7.6581 . . 1 . . . . . 18 G H8 . 50268 1 48 . 1 . 1 19 19 G H1' H 1 5.6690 . . 1 . . . . . 19 G H1' . 50268 1 49 . 1 . 1 19 19 G H2' H 1 4.5602 . . 1 . . . . . 19 G H2' . 50268 1 50 . 1 . 1 19 19 G H8 H 1 7.1719 . . 1 . . . . . 19 G H8 . 50268 1 51 . 1 . 1 20 20 C H1' H 1 5.4042 . . 1 . . . . . 20 C H1' . 50268 1 52 . 1 . 1 20 20 C H2' H 1 4.5343 . . 1 . . . . . 20 C H2' . 50268 1 53 . 1 . 1 20 20 C H6 H 1 7.3783 . . 1 . . . . . 20 C H6 . 50268 1 54 . 1 . 1 21 21 A H1' H 1 5.8282 . . 1 . . . . . 21 A H1' . 50268 1 55 . 1 . 1 21 21 A H2 H 1 8.1402 . . 1 . . . . . 21 A H2 . 50268 1 56 . 1 . 1 21 21 A H8 H 1 7.9272 . . 1 . . . . . 21 A H8 . 50268 1 57 . 1 . 1 22 22 C H1' H 1 5.3542 . . 1 . . . . . 22 C H1' . 50268 1 58 . 1 . 1 22 22 C H2' H 1 3.9409 . . 1 . . . . . 22 C H2' . 50268 1 59 . 1 . 1 22 22 C H6 H 1 7.3848 . . 1 . . . . . 22 C H6 . 50268 1 60 . 1 . 1 23 23 A H1' H 1 5.8454 . . 1 . . . . . 23 A H1' . 50268 1 61 . 1 . 1 23 23 A H2 H 1 7.9808 . . 1 . . . . . 23 A H2 . 50268 1 62 . 1 . 1 23 23 A H8 H 1 8.2427 . . 1 . . . . . 23 A H8 . 50268 1 63 . 1 . 1 24 24 C H1' H 1 5.3562 . . 1 . . . . . 24 C H1' . 50268 1 64 . 1 . 1 24 24 C H2' H 1 4.2991 . . 1 . . . . . 24 C H2' . 50268 1 65 . 1 . 1 24 24 C H6 H 1 7.4208 . . 1 . . . . . 24 C H6 . 50268 1 66 . 1 . 1 25 25 C H1' H 1 5.5748 . . 1 . . . . . 25 C H1' . 50268 1 67 . 1 . 1 25 25 C H2' H 1 4.3174 . . 1 . . . . . 25 C H2' . 50268 1 68 . 1 . 1 25 25 C H6 H 1 7.6746 . . 1 . . . . . 25 C H6 . 50268 1 69 . 1 . 1 26 26 A H1' H 1 5.9484 . . 1 . . . . . 26 A H1' . 50268 1 70 . 1 . 1 26 26 A H2 H 1 7.4214 . . 1 . . . . . 26 A H2 . 50268 1 71 . 1 . 1 26 26 A H2' H 1 4.3068 . . 1 . . . . . 26 A H2' . 50268 1 72 . 1 . 1 26 26 A H8 H 1 8.2240 . . 1 . . . . . 26 A H8 . 50268 1 73 . 1 . 1 27 27 G H1' H 1 5.4408 . . 1 . . . . . 27 G H1' . 50268 1 74 . 1 . 1 27 27 G H2' H 1 4.3490 . . 1 . . . . . 27 G H2' . 50268 1 75 . 1 . 1 27 27 G H8 H 1 7.5897 . . 1 . . . . . 27 G H8 . 50268 1 76 . 1 . 1 28 28 U H1' H 1 5.5159 . . 1 . . . . . 28 U H1' . 50268 1 77 . 1 . 1 28 28 U H2' H 1 4.1411 . . 1 . . . . . 28 U H2' . 50268 1 78 . 1 . 1 28 28 U H6 H 1 7.7205 . . 1 . . . . . 28 U H6 . 50268 1 79 . 1 . 1 29 29 C H1' H 1 5.6092 . . 1 . . . . . 29 C H1' . 50268 1 80 . 1 . 1 29 29 C H2' H 1 4.6041 . . 1 . . . . . 29 C H2' . 50268 1 81 . 1 . 1 29 29 C H6 H 1 7.8899 . . 1 . . . . . 29 C H6 . 50268 1 82 . 1 . 1 30 30 A H1' H 1 5.7739 . . 1 . . . . . 30 A H1' . 50268 1 83 . 1 . 1 30 30 A H2 H 1 7.2592 . . 1 . . . . . 30 A H2 . 50268 1 84 . 1 . 1 30 30 A H2' H 1 4.6323 . . 1 . . . . . 30 A H2' . 50268 1 85 . 1 . 1 30 30 A H8 H 1 7.9033 . . 1 . . . . . 30 A H8 . 50268 1 86 . 1 . 1 31 31 U H1' H 1 5.2334 . . 1 . . . . . 31 U H1' . 50268 1 87 . 1 . 1 31 31 U H2' H 1 4.1062 . . 1 . . . . . 31 U H2' . 50268 1 88 . 1 . 1 31 31 U H6 H 1 7.5364 . . 1 . . . . . 31 U H6 . 50268 1 89 . 1 . 1 32 32 A H1' H 1 5.8678 . . 1 . . . . . 32 A H1' . 50268 1 90 . 1 . 1 32 32 A H2 H 1 7.3525 . . 1 . . . . . 32 A H2 . 50268 1 91 . 1 . 1 32 32 A H2' H 1 4.5849 . . 1 . . . . . 32 A H2' . 50268 1 92 . 1 . 1 32 32 A H8 H 1 8.324 . . 1 . . . . . 32 A H8 . 50268 1 93 . 1 . 1 33 33 C H1' H 1 5.3655 . . 1 . . . . . 33 C H1' . 50268 1 94 . 1 . 1 33 33 C H2' H 1 4.2397 . . 1 . . . . . 33 C H2' . 50268 1 95 . 1 . 1 33 33 C H6 H 1 7.4759 . . 1 . . . . . 33 C H6 . 50268 1 96 . 1 . 1 34 34 C H1' H 1 5.4975 . . 1 . . . . . 34 C H1' . 50268 1 97 . 1 . 1 34 34 C H2' H 1 4.5137 . . 1 . . . . . 34 C H2' . 50268 1 98 . 1 . 1 34 34 C H6 H 1 7.7370 . . 1 . . . . . 34 C H6 . 50268 1 99 . 1 . 1 35 35 U H1' H 1 5.8994 . . 1 . . . . . 35 U H1' . 50268 1 100 . 1 . 1 35 35 U H2' H 1 4.3533 . . 1 . . . . . 35 U H2' . 50268 1 101 . 1 . 1 35 35 U H6 H 1 7.7573 . . 1 . . . . . 35 U H6 . 50268 1 102 . 1 . 1 36 36 U H1' H 1 5.7697 . . 1 . . . . . 36 U H1' . 50268 1 103 . 1 . 1 36 36 U H6 H 1 7.8874 . . 1 . . . . . 36 U H6 . 50268 1 104 . 1 . 1 37 37 G H1' H 1 5.7368 . . 1 . . . . . 37 G H1' . 50268 1 105 . 1 . 1 37 37 G H2' H 1 4.4291 . . 1 . . . . . 37 G H2' . 50268 1 106 . 1 . 1 37 37 G H8 H 1 7.8406 . . 1 . . . . . 37 G H8 . 50268 1 107 . 1 . 1 38 38 A H1' H 1 5.8936 . . 1 . . . . . 38 A H1' . 50268 1 108 . 1 . 1 38 38 A H2 H 1 7.6534 . . 1 . . . . . 38 A H2 . 50268 1 109 . 1 . 1 38 38 A H2' H 1 4.4704 . . 1 . . . . . 38 A H2' . 50268 1 110 . 1 . 1 38 38 A H8 H 1 7.8214 . . 1 . . . . . 38 A H8 . 50268 1 111 . 1 . 1 39 39 U H1' H 1 5.4357 . . 1 . . . . . 39 U H1' . 50268 1 112 . 1 . 1 39 39 U H2' H 1 4.3426 . . 1 . . . . . 39 U H2' . 50268 1 113 . 1 . 1 39 39 U H6 H 1 7.5691 . . 1 . . . . . 39 U H6 . 50268 1 114 . 1 . 1 40 40 C H1' H 1 5.5406 . . 1 . . . . . 40 C H1' . 50268 1 115 . 1 . 1 40 40 C H2' H 1 4.1986 . . 1 . . . . . 40 C H2' . 50268 1 116 . 1 . 1 40 40 C H6 H 1 7.7894 . . 1 . . . . . 40 C H6 . 50268 1 117 . 1 . 1 41 41 C H1' H 1 5.7055 . . 1 . . . . . 41 C H1' . 50268 1 118 . 1 . 1 41 41 C H2' H 1 3.9571 . . 1 . . . . . 41 C H2' . 50268 1 119 . 1 . 1 41 41 C H6 H 1 7.6143 . . 1 . . . . . 41 C H6 . 50268 1 stop_ save_