################################### # 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 52936 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list DMA 298K' _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-13C HMQC' . . . 52936 1 2 '2D 1H-1H TOCSY' . . . 52936 1 3 '2D 1H-1H NOESY' . . . 52936 1 4 '2D 1H-13C HSQC' . . . 52936 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 2 $software_2 . . 52936 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 5.640 0.001 . 1 . . . . . -1 C H1' . 52936 1 2 . 1 . 1 1 1 C H2' H 1 4.578 0.000 . 1 . . . . . -1 C H2' . 52936 1 3 . 1 . 1 1 1 C H5 H 1 5.996 0.000 . 1 . . . . . -1 C H5 . 52936 1 4 . 1 . 1 1 1 C H6 H 1 8.050 0.002 . 1 . . . . . -1 C H6 . 52936 1 5 . 1 . 1 1 1 C C1' C 13 93.794 0.000 . 1 . . . . . -1 C C1' . 52936 1 6 . 1 . 1 1 1 C C5 C 13 99.097 0.000 . 1 . . . . . -1 C C5 . 52936 1 7 . 1 . 1 1 1 C C6 C 13 142.973 0.000 . 1 . . . . . -1 C C6 . 52936 1 8 . 1 . 1 2 2 G H1 H 1 12.509 0.000 . 1 . . . . . 52 G H1 . 52936 1 9 . 1 . 1 2 2 G H1' H 1 5.833 0.000 . 1 . . . . . 52 G H1' . 52936 1 10 . 1 . 1 2 2 G H2' H 1 4.770 0.000 . 1 . . . . . 52 G H2' . 52936 1 11 . 1 . 1 2 2 G H8 H 1 7.794 0.001 . 1 . . . . . 52 G H8 . 52936 1 12 . 1 . 1 2 2 G C1' C 13 92.359 0.000 . 1 . . . . . 52 G C1' . 52936 1 13 . 1 . 1 2 2 G C8 C 13 136.656 0.000 . 1 . . . . . 52 G C8 . 52936 1 14 . 1 . 1 3 3 G H1 H 1 12.300 0.000 . 1 . . . . . 53 G H1 . 52936 1 15 . 1 . 1 3 3 G H1' H 1 5.725 0.001 . 1 . . . . . 53 G H1' . 52936 1 16 . 1 . 1 3 3 G H2' H 1 4.661 0.000 . 1 . . . . . 53 G H2' . 52936 1 17 . 1 . 1 3 3 G H8 H 1 7.217 0.001 . 1 . . . . . 53 G H8 . 52936 1 18 . 1 . 1 3 3 G C1' C 13 93.043 0.000 . 1 . . . . . 53 G C1' . 52936 1 19 . 1 . 1 3 3 G C8 C 13 136.174 0.000 . 1 . . . . . 53 G C8 . 52936 1 20 . 1 . 1 4 4 A H1' H 1 5.946 0.000 . 1 . . . . . 54 A H1' . 52936 1 21 . 1 . 1 4 4 A H2 H 1 7.835 0.001 . 1 . . . . . 54 A H2 . 52936 1 22 . 1 . 1 4 4 A H2' H 1 4.656 0.000 . 1 . . . . . 54 A H2' . 52936 1 23 . 1 . 1 4 4 A H8 H 1 7.561 0.001 . 1 . . . . . 54 A H8 . 52936 1 24 . 1 . 1 4 4 A C1' C 13 93.366 0.000 . 1 . . . . . 54 A C1' . 52936 1 25 . 1 . 1 4 4 A C2 C 13 154.114 0.000 . 1 . . . . . 54 A C2 . 52936 1 26 . 1 . 1 4 4 A C8 C 13 138.998 0.000 . 1 . . . . . 54 A C8 . 52936 1 27 . 1 . 1 5 5 C H1' H 1 5.371 0.001 . 1 . . . . . 55 C H1' . 52936 1 28 . 1 . 1 5 5 C H2' H 1 4.391 0.002 . 1 . . . . . 55 C H2' . 52936 1 29 . 1 . 1 5 5 C H5 H 1 5.441 0.001 . 1 . . . . . 55 C H5 . 52936 1 30 . 1 . 1 5 5 C H6 H 1 7.577 0.001 . 1 . . . . . 55 C H6 . 52936 1 31 . 1 . 1 5 5 C C1' C 13 93.123 0.000 . 1 . . . . . 55 C C1' . 52936 1 32 . 1 . 1 5 5 C C5 C 13 97.914 0.000 . 1 . . . . . 55 C C5 . 52936 1 33 . 1 . 1 5 5 C C6 C 13 140.689 0.000 . 1 . . . . . 55 C C6 . 52936 1 34 . 1 . 1 6 6 G H1' H 1 5.621 0.001 . 1 . . . . . 56 G H1' . 52936 1 35 . 1 . 1 6 6 G H2' H 1 4.615 0.000 . 1 . . . . . 56 G H2' . 52936 1 36 . 1 . 1 6 6 G H8 H 1 7.590 0.000 . 1 . . . . . 56 G H8 . 52936 1 37 . 1 . 1 6 6 G C1' C 13 92.975 0.000 . 1 . . . . . 56 G C1' . 52936 1 38 . 1 . 1 6 6 G C8 C 13 137.808 0.000 . 1 . . . . . 56 G C8 . 52936 1 39 . 1 . 1 7 7 G H1 H 1 12.349 0.000 . 1 . . . . . 57 G H1 . 52936 1 40 . 1 . 1 7 7 G H1' H 1 5.559 0.001 . 1 . . . . . 57 G H1' . 52936 1 41 . 1 . 1 7 7 G H2' H 1 4.587 0.000 . 1 . . . . . 57 G H2' . 52936 1 42 . 1 . 1 7 7 G H8 H 1 7.033 0.001 . 1 . . . . . 57 G H8 . 52936 1 43 . 1 . 1 7 7 G C1' C 13 93.167 0.000 . 1 . . . . . 57 G C1' . 52936 1 44 . 1 . 1 7 7 G C8 C 13 136.244 0.000 . 1 . . . . . 57 G C8 . 52936 1 45 . 1 . 1 8 8 X H1' H 1 5.882 0.000 . 1 . . . . . 58 A H1' . 52936 1 46 . 1 . 1 8 8 X H2 H 1 7.755 0.001 . 1 . . . . . 58 A H2 . 52936 1 47 . 1 . 1 8 8 X H2' H 1 4.759 0.000 . 1 . . . . . 58 A H2' . 52936 1 48 . 1 . 1 8 8 X H8 H 1 7.706 0.001 . 1 . . . . . 58 A H8 . 52936 1 49 . 1 . 1 8 8 X H61 H 1 3.025 0.002 . 2 . . . . . 58 A H61 . 52936 1 50 . 1 . 1 8 8 X H62 H 1 2.585 0.001 . 2 . . . . . 58 A H62 . 52936 1 51 . 1 . 1 8 8 X C1' C 13 93.172 0.000 . 1 . . . . . 58 A C1' . 52936 1 52 . 1 . 1 8 8 X C2 C 13 154.329 0.000 . 1 . . . . . 58 A C2 . 52936 1 53 . 1 . 1 8 8 X C8 C 13 137.478 0.000 . 1 . . . . . 58 A C8 . 52936 1 54 . 1 . 1 9 9 A H1' H 1 5.298 0.001 . 1 . . . . . 59 A H1' . 52936 1 55 . 1 . 1 9 9 A H2 H 1 7.739 0.001 . 1 . . . . . 59 A H2 . 52936 1 56 . 1 . 1 9 9 A H2' H 1 4.355 0.000 . 1 . . . . . 59 A H2' . 52936 1 57 . 1 . 1 9 9 A H8 H 1 7.707 0.001 . 1 . . . . . 59 A H8 . 52936 1 58 . 1 . 1 9 9 A C1' C 13 92.704 0.000 . 1 . . . . . 59 A C1' . 52936 1 59 . 1 . 1 9 9 A C2 C 13 154.129 0.000 . 1 . . . . . 59 A C2 . 52936 1 60 . 1 . 1 9 9 A C8 C 13 139.392 0.000 . 1 . . . . . 59 A C8 . 52936 1 61 . 1 . 1 10 10 A H1' H 1 5.570 0.001 . 1 . . . . . 60 A H1' . 52936 1 62 . 1 . 1 10 10 A H2 H 1 7.977 0.001 . 1 . . . . . 60 A H2 . 52936 1 63 . 1 . 1 10 10 A H2' H 1 4.364 0.000 . 1 . . . . . 60 A H2' . 52936 1 64 . 1 . 1 10 10 A H8 H 1 7.860 0.001 . 1 . . . . . 60 A H8 . 52936 1 65 . 1 . 1 10 10 A C1' C 13 91.440 0.000 . 1 . . . . . 60 A C1' . 52936 1 66 . 1 . 1 10 10 A C2 C 13 155.069 0.000 . 1 . . . . . 60 A C2 . 52936 1 67 . 1 . 1 10 10 A C8 C 13 140.351 0.000 . 1 . . . . . 60 A C8 . 52936 1 68 . 1 . 1 11 11 G H1' H 1 5.667 0.001 . 1 . . . . . 61 G H1' . 52936 1 69 . 1 . 1 11 11 G H2' H 1 4.763 0.000 . 1 . . . . . 61 G H2' . 52936 1 70 . 1 . 1 11 11 G H8 H 1 7.797 0.000 . 1 . . . . . 61 G H8 . 52936 1 71 . 1 . 1 11 11 G C1' C 13 90.342 0.000 . 1 . . . . . 61 G C1' . 52936 1 72 . 1 . 1 11 11 G C8 C 13 140.409 0.000 . 1 . . . . . 61 G C8 . 52936 1 73 . 1 . 1 12 12 A H1' H 1 5.982 0.000 . 1 . . . . . 62 A H1' . 52936 1 74 . 1 . 1 12 12 A H2 H 1 8.029 0.000 . 1 . . . . . 62 A H2 . 52936 1 75 . 1 . 1 12 12 A H2' H 1 4.819 0.000 . 1 . . . . . 62 A H2' . 52936 1 76 . 1 . 1 12 12 A H8 H 1 8.311 0.001 . 1 . . . . . 62 A H8 . 52936 1 77 . 1 . 1 12 12 A C1' C 13 91.602 0.000 . 1 . . . . . 62 A C1' . 52936 1 78 . 1 . 1 12 12 A C2 C 13 154.965 0.000 . 1 . . . . . 62 A C2 . 52936 1 79 . 1 . 1 12 12 A C8 C 13 141.537 0.000 . 1 . . . . . 62 A C8 . 52936 1 80 . 1 . 1 13 13 C H1' H 1 5.603 0.001 . 1 . . . . . 63 C H1' . 52936 1 81 . 1 . 1 13 13 C H2' H 1 4.435 0.000 . 1 . . . . . 63 C H2' . 52936 1 82 . 1 . 1 13 13 C H5 H 1 5.604 0.003 . 1 . . . . . 63 C H5 . 52936 1 83 . 1 . 1 13 13 C H6 H 1 7.623 0.001 . 1 . . . . . 63 C H6 . 52936 1 84 . 1 . 1 13 13 C C1' C 13 93.076 0.000 . 1 . . . . . 63 C C1' . 52936 1 85 . 1 . 1 13 13 C C5 C 13 97.978 0.000 . 1 . . . . . 63 C C5 . 52936 1 86 . 1 . 1 13 13 C C6 C 13 142.006 0.000 . 1 . . . . . 63 C C6 . 52936 1 87 . 1 . 1 14 14 C H1' H 1 5.705 0.001 . 1 . . . . . 64 C H1' . 52936 1 88 . 1 . 1 14 14 C H2' H 1 4.395 0.000 . 1 . . . . . 64 C H2' . 52936 1 89 . 1 . 1 14 14 C H5 H 1 5.883 0.001 . 1 . . . . . 64 C H5 . 52936 1 90 . 1 . 1 14 14 C H6 H 1 7.797 0.001 . 1 . . . . . 64 C H6 . 52936 1 91 . 1 . 1 14 14 C C1' C 13 93.118 0.000 . 1 . . . . . 64 C C1' . 52936 1 92 . 1 . 1 14 14 C C5 C 13 98.819 0.000 . 1 . . . . . 64 C C5 . 52936 1 93 . 1 . 1 14 14 C C6 C 13 142.274 0.000 . 1 . . . . . 64 C C6 . 52936 1 94 . 1 . 1 15 15 C H5 H 1 5.935 0.000 . 1 . . . . . 65 C H5 . 52936 1 95 . 1 . 1 15 15 C H6 H 1 7.840 0.002 . 1 . . . . . 65 C H6 . 52936 1 96 . 1 . 1 15 15 C C5 C 13 98.872 0.000 . 1 . . . . . 65 C C5 . 52936 1 97 . 1 . 1 15 15 C C6 C 13 142.351 0.000 . 1 . . . . . 65 C C6 . 52936 1 98 . 1 . 1 16 16 C H5 H 1 5.785 0.002 . 1 . . . . . 66 C H5 . 52936 1 99 . 1 . 1 16 16 C H6 H 1 7.783 0.001 . 1 . . . . . 66 C H6 . 52936 1 100 . 1 . 1 16 16 C C5 C 13 98.392 0.000 . 1 . . . . . 66 C C5 . 52936 1 101 . 1 . 1 16 16 C C6 C 13 141.998 0.000 . 1 . . . . . 66 C C6 . 52936 1 102 . 1 . 1 17 17 U H1' H 1 5.636 0.040 . 1 . . . . . 67 U H1' . 52936 1 103 . 1 . 1 17 17 U H5 H 1 5.757 0.001 . 1 . . . . . 67 U H5 . 52936 1 104 . 1 . 1 17 17 U H6 H 1 7.857 0.002 . 1 . . . . . 67 U H6 . 52936 1 105 . 1 . 1 17 17 U C1' C 13 94.540 0.000 . 1 . . . . . 67 U C1' . 52936 1 106 . 1 . 1 17 17 U C5 C 13 104.945 0.000 . 1 . . . . . 67 U C5 . 52936 1 107 . 1 . 1 17 17 U C6 C 13 141.718 0.000 . 1 . . . . . 67 U C6 . 52936 1 108 . 1 . 1 18 18 A H1' H 1 6.010 0.001 . 1 . . . . . 68 A H1' . 52936 1 109 . 1 . 1 18 18 A H2 H 1 8.128 0.000 . 1 . . . . . 68 A H2 . 52936 1 110 . 1 . 1 18 18 A H2' H 1 4.759 0.000 . 1 . . . . . 68 A H2' . 52936 1 111 . 1 . 1 18 18 A H8 H 1 8.394 0.001 . 1 . . . . . 68 A H8 . 52936 1 112 . 1 . 1 18 18 A C1' C 13 93.467 0.000 . 1 . . . . . 68 A C1' . 52936 1 113 . 1 . 1 18 18 A C2 C 13 149.215 0.000 . 1 . . . . . 68 A C2 . 52936 1 114 . 1 . 1 18 18 A C8 C 13 142.420 0.000 . 1 . . . . . 68 A C8 . 52936 1 115 . 1 . 1 19 19 U H1' H 1 5.334 0.001 . 1 . . . . . 69 U H1' . 52936 1 116 . 1 . 1 19 19 U H2' H 1 4.338 0.000 . 1 . . . . . 69 U H2' . 52936 1 117 . 1 . 1 19 19 U H5 H 1 5.374 0.000 . 1 . . . . . 69 U H5 . 52936 1 118 . 1 . 1 19 19 U H6 H 1 7.688 0.002 . 1 . . . . . 69 U H6 . 52936 1 119 . 1 . 1 19 19 U C1' C 13 93.440 0.000 . 1 . . . . . 69 U C1' . 52936 1 120 . 1 . 1 19 19 U C5 C 13 103.289 0.000 . 1 . . . . . 69 U C5 . 52936 1 121 . 1 . 1 19 19 U C6 C 13 141.400 0.000 . 1 . . . . . 69 U C6 . 52936 1 122 . 1 . 1 20 20 C H1' H 1 5.581 0.001 . 1 . . . . . 70 C H1' . 52936 1 123 . 1 . 1 20 20 C H2' H 1 4.309 0.000 . 1 . . . . . 70 C H2' . 52936 1 124 . 1 . 1 20 20 C H5 H 1 5.610 0.001 . 1 . . . . . 70 C H5 . 52936 1 125 . 1 . 1 20 20 C H6 H 1 7.876 0.001 . 1 . . . . . 70 C H6 . 52936 1 126 . 1 . 1 20 20 C H41 H 1 8.346 0.000 . 1 . . . . . 70 C H41 . 52936 1 127 . 1 . 1 20 20 C H42 H 1 6.966 0.000 . 1 . . . . . 70 C H42 . 52936 1 128 . 1 . 1 20 20 C C1' C 13 94.017 0.000 . 1 . . . . . 70 C C1' . 52936 1 129 . 1 . 1 20 20 C C5 C 13 97.436 0.000 . 1 . . . . . 70 C C5 . 52936 1 130 . 1 . 1 20 20 C C6 C 13 141.871 0.000 . 1 . . . . . 70 C C6 . 52936 1 131 . 1 . 1 21 21 C H1' H 1 5.452 0.000 . 1 . . . . . 71 C H1' . 52936 1 132 . 1 . 1 21 21 C H2' H 1 4.314 0.000 . 1 . . . . . 71 C H2' . 52936 1 133 . 1 . 1 21 21 C H5 H 1 5.454 0.001 . 1 . . . . . 71 C H5 . 52936 1 134 . 1 . 1 21 21 C H6 H 1 7.656 0.001 . 1 . . . . . 71 C H6 . 52936 1 135 . 1 . 1 21 21 C H41 H 1 8.247 0.001 . 1 . . . . . 71 C H41 . 52936 1 136 . 1 . 1 21 21 C H42 H 1 6.743 0.000 . 1 . . . . . 71 C H42 . 52936 1 137 . 1 . 1 21 21 C C1' C 13 94.137 0.000 . 1 . . . . . 71 C C1' . 52936 1 138 . 1 . 1 21 21 C C5 C 13 98.007 0.000 . 1 . . . . . 71 C C5 . 52936 1 139 . 1 . 1 21 21 C C6 C 13 140.806 0.000 . 1 . . . . . 71 C C6 . 52936 1 140 . 1 . 1 22 22 G H1' H 1 5.807 0.000 . 1 . . . . . +1 G H1' . 52936 1 141 . 1 . 1 22 22 G H2' H 1 4.108 0.000 . 1 . . . . . +1 G H2' . 52936 1 142 . 1 . 1 22 22 G H8 H 1 7.603 0.000 . 1 . . . . . +1 G H8 . 52936 1 143 . 1 . 1 22 22 G C1' C 13 91.234 0.000 . 1 . . . . . +1 G C1' . 52936 1 144 . 1 . 1 22 22 G C8 C 13 137.449 0.000 . 1 . . . . . +1 G C8 . 52936 1 stop_ save_