################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17449 _Assigned_chem_shift_list.ID 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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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' . . . 17449 1 2 '2D 1H-1H TOCSY' . . . 17449 1 3 '2D 1H-1H COSY' . . . 17449 1 4 '2D DQF-COSY' . . . 17449 1 5 '2D 1H-1H NOESY' . . . 17449 1 6 '2D 1H-1H TOCSY' . . . 17449 1 7 '2D 1H-13C HSQC' . . . 17449 1 9 '2D 1H-1H NOESY' . . . 17449 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5.680 0.009 11 1 . . . A 27 G H1' . 17449 1 2 . 1 1 1 1 G H2' H 1 4.254 0.005 2 1 . . . A 27 G H2' . 17449 1 3 . 1 1 1 1 G H3' H 1 4.427 0.003 2 1 . . . A 27 G H3' . 17449 1 4 . 1 1 1 1 G H5' H 1 3.872 0.003 2 2 . . . A 27 G H5' . 17449 1 5 . 1 1 1 1 G H5'' H 1 3.993 0.003 4 2 . . . A 27 G H5'' . 17449 1 6 . 1 1 1 1 G H8 H 1 8.001 0.004 12 1 . . . A 27 G H8 . 17449 1 7 . 1 1 2 2 C H1' H 1 5.590 0.007 13 1 . . . A 28 C H1' . 17449 1 8 . 1 1 2 2 C H2' H 1 4.594 0.009 6 1 . . . A 28 C H2' . 17449 1 9 . 1 1 2 2 C H3' H 1 4.464 0.003 2 1 . . . A 28 C H3' . 17449 1 10 . 1 1 2 2 C H5 H 1 5.268 0.022 9 1 . . . A 28 C H5 . 17449 1 11 . 1 1 2 2 C H5' H 1 4.172 0.003 2 2 . . . A 28 C H5' . 17449 1 12 . 1 1 2 2 C H6 H 1 7.839 0.018 11 1 . . . A 28 C H6 . 17449 1 13 . 1 1 2 2 C H41 H 1 8.511 0.010 5 2 . . . A 28 C H41 . 17449 1 14 . 1 1 2 2 C H42 H 1 6.765 0.020 5 2 . . . A 28 C H42 . 17449 1 15 . 1 1 3 3 A H1' H 1 5.946 0.008 11 1 . . . A 29 A H1' . 17449 1 16 . 1 1 3 3 A H2 H 1 6.973 0.020 11 1 . . . A 29 A H2 . 17449 1 17 . 1 1 3 3 A H2' H 1 4.585 0.009 6 1 . . . A 29 A H2' . 17449 1 18 . 1 1 3 3 A H3' H 1 4.495 0.005 2 1 . . . A 29 A H3' . 17449 1 19 . 1 1 3 3 A H5' H 1 4.168 0.002 2 2 . . . A 29 A H5' . 17449 1 20 . 1 1 3 3 A H8 H 1 8.004 0.011 10 1 . . . A 29 A H8 . 17449 1 21 . 1 1 3 3 A H61 H 1 7.803 0.000 1 2 . . . A 29 A H61 . 17449 1 22 . 1 1 3 3 A H62 H 1 6.274 0.000 1 2 . . . A 29 A H62 . 17449 1 23 . 1 1 4 4 G H1 H 1 12.540 0.006 14 1 . . . A 30 G H1 . 17449 1 24 . 1 1 4 4 G H1' H 1 5.519 0.009 16 1 . . . A 30 G H1' . 17449 1 25 . 1 1 4 4 G H2' H 1 4.503 0.001 2 1 . . . A 30 G H2' . 17449 1 26 . 1 1 4 4 G H3' H 1 4.435 0.002 4 1 . . . A 30 G H3' . 17449 1 27 . 1 1 4 4 G H5' H 1 4.058 0.003 8 2 . . . A 30 G H5' . 17449 1 28 . 1 1 4 4 G H8 H 1 7.094 0.009 10 1 . . . A 30 G H8 . 17449 1 29 . 1 1 4 4 G H21 H 1 6.094 0.000 1 2 . . . A 30 G H21 . 17449 1 30 . 1 1 4 4 G H22 H 1 8.126 0.004 2 2 . . . A 30 G H22 . 17449 1 31 . 1 1 5 5 A H1' H 1 5.890 0.008 15 1 . . . A 31 A H1' . 17449 1 32 . 1 1 5 5 A H2 H 1 7.844 0.005 4 1 . . . A 31 A H2 . 17449 1 33 . 1 1 5 5 A H2' H 1 4.556 0.001 4 1 . . . A 31 A H2' . 17449 1 34 . 1 1 5 5 A H3' H 1 4.436 0.001 10 1 . . . A 31 A H3' . 17449 1 35 . 1 1 5 5 A H4' H 1 4.290 0.001 2 1 . . . A 31 A H4' . 17449 1 36 . 1 1 5 5 A H8 H 1 7.530 0.012 13 1 . . . A 31 A H8 . 17449 1 37 . 1 1 6 6 C H1' H 1 5.315 0.002 4 1 . . . A 32 C H1' . 17449 1 38 . 1 1 6 6 C H2' H 1 4.132 0.002 10 1 . . . A 32 C H2' . 17449 1 39 . 1 1 6 6 C H3' H 1 4.287 0.001 8 1 . . . A 32 C H3' . 17449 1 40 . 1 1 6 6 C H5 H 1 5.309 0.005 17 1 . . . A 32 C H5 . 17449 1 41 . 1 1 6 6 C H5' H 1 4.000 0.003 2 2 . . . A 32 C H5' . 17449 1 42 . 1 1 6 6 C H6 H 1 7.367 0.006 19 1 . . . A 32 C H6 . 17449 1 43 . 1 1 7 7 U H1' H 1 5.681 0.007 14 1 . . . A 33 U H1' . 17449 1 44 . 1 1 7 7 U H2' H 1 4.251 0.006 8 1 . . . A 33 U H2' . 17449 1 45 . 1 1 7 7 U H3' H 1 4.429 0.007 4 1 . . . A 33 U H3' . 17449 1 46 . 1 1 7 7 U H5 H 1 5.537 0.006 10 1 . . . A 33 U H5 . 17449 1 47 . 1 1 7 7 U H5' H 1 3.992 0.001 4 2 . . . A 33 U H5' . 17449 1 48 . 1 1 7 7 U H5'' H 1 3.867 0.003 2 2 . . . A 33 U H5'' . 17449 1 49 . 1 1 7 7 U H6 H 1 7.637 0.010 22 1 . . . A 33 U H6 . 17449 1 50 . 1 1 8 8 70U H1' H 1 6.467 0.009 14 1 . . . . 0U 7 H1' . 17449 1 51 . 1 1 8 8 70U H2' H 1 4.353 0.006 7 1 . . . . 0U 7 H2' . 17449 1 52 . 1 1 8 8 70U H3' H 1 4.508 0.001 6 1 . . . . 0U 7 H3' . 17449 1 53 . 1 1 8 8 70U H4' H 1 4.237 0.001 4 1 . . . . 0U 7 H4' . 17449 1 54 . 1 1 8 8 70U H5' H 1 4.059 0.001 4 2 . . . . 0U 7 H5' . 17449 1 55 . 1 1 8 8 70U H6 H 1 7.894 0.009 15 1 . . . . 0U 7 H6 . 17449 1 56 . 1 1 8 8 70U H71 H 1 3.440 0.006 20 1 . . . . 0U 7 H20 . 17449 1 57 . 1 1 8 8 70U H72 H 1 3.440 0.006 20 1 . . . . 0U 7 H21 . 17449 1 58 . 1 1 8 8 70U H91 H 1 3.591 0.000 2 1 . . . . 0U 7 H22 . 17449 1 59 . 1 1 8 8 70U H92 H 1 3.591 0.000 2 1 . . . . 0U 7 H23 . 17449 1 60 . 1 1 8 8 70U H93 H 1 3.591 0.000 2 1 . . . . 0U 7 H24 . 17449 1 61 . 1 1 9 9 U H1' H 1 5.937 0.005 9 1 . . . A 35 U H1' . 17449 1 62 . 1 1 9 9 U H2' H 1 4.346 0.004 6 1 . . . A 35 U H2' . 17449 1 63 . 1 1 9 9 U H3' H 1 4.518 0.008 6 1 . . . A 35 U H3' . 17449 1 64 . 1 1 9 9 U H5 H 1 5.850 0.022 11 1 . . . A 35 U H5 . 17449 1 65 . 1 1 9 9 U H5' H 1 3.958 0.002 2 2 . . . A 35 U H5' . 17449 1 66 . 1 1 9 9 U H5'' H 1 3.989 0.005 2 2 . . . A 35 U H5'' . 17449 1 67 . 1 1 9 9 U H6 H 1 7.747 0.012 17 1 . . . A 35 U H6 . 17449 1 68 . 1 1 10 10 U H1' H 1 5.558 0.007 9 1 . . . A 36 U H1' . 17449 1 69 . 1 1 10 10 U H2' H 1 4.105 0.003 10 1 . . . A 36 U H2' . 17449 1 70 . 1 1 10 10 U H3' H 1 4.527 0.001 4 1 . . . A 36 U H3' . 17449 1 71 . 1 1 10 10 U H4' H 1 4.356 0.001 6 1 . . . A 36 U H4' . 17449 1 72 . 1 1 10 10 U H5 H 1 5.754 0.008 9 1 . . . A 36 U H5 . 17449 1 73 . 1 1 10 10 U H5' H 1 3.973 0.001 4 2 . . . A 36 U H5' . 17449 1 74 . 1 1 10 10 U H5'' H 1 4.253 0.003 2 2 . . . A 36 U H5'' . 17449 1 75 . 1 1 10 10 U H6 H 1 7.517 0.007 16 1 . . . A 36 U H6 . 17449 1 76 . 1 1 11 11 12A H1' H 1 5.967 0.004 16 1 . . . . 2A 1 H1' . 17449 1 77 . 1 1 11 11 12A H2' H 1 5.010 0.008 17 1 . . . . 2A 1 H2' . 17449 1 78 . 1 1 11 11 12A H3' H 1 4.498 0.005 4 1 . . . . 2A 1 H3' . 17449 1 79 . 1 1 11 11 12A H4' H 1 4.368 0.003 2 1 . . . . 2A 1 H4' . 17449 1 80 . 1 1 11 11 12A H5' H 1 3.978 0.001 4 2 . . . . 2A 1 H5' . 17449 1 81 . 1 1 11 11 12A H5'' H 1 4.051 0.005 2 2 . . . . 2A 1 H5'' . 17449 1 82 . 1 1 11 11 12A H8 H 1 8.325 0.008 17 1 . . . . 2A 1 H8 . 17449 1 83 . 1 1 11 11 12A HA H 1 4.334 0.007 5 1 . . . . 2A 1 HA . 17449 1 84 . 1 1 11 11 12A HB H 1 4.191 0.012 4 1 . . . . 2A 1 HB . 17449 1 85 . 1 1 11 11 12A HG22 H 1 1.332 0.012 11 1 . . . . 2A 1 HG2 . 17449 1 86 . 1 1 11 11 12A HG23 H 1 1.332 0.012 11 1 . . . . 2A 1 HG3 . 17449 1 87 . 1 1 11 11 12A H2M1 H 1 2.569 0.008 13 1 . . . . 2A 1 HM1 . 17449 1 88 . 1 1 11 11 12A H2M2 H 1 2.569 0.008 13 1 . . . . 2A 1 HM2 . 17449 1 89 . 1 1 11 11 12A H2M3 H 1 2.569 0.008 13 1 . . . . 2A 1 HM3 . 17449 1 90 . 1 1 11 11 12A H H 1 9.682 0.002 5 1 . . . . 2A 1 NH . 17449 1 91 . 1 1 11 11 12A HG1 H 1 1.332 0.012 11 1 . . . . 2A 1 HG1 . 17449 1 92 . 1 1 12 12 A H1' H 1 5.951 0.007 11 1 . . . A 38 A H1' . 17449 1 93 . 1 1 12 12 A H2 H 1 8.144 0.007 10 1 . . . A 38 A H2 . 17449 1 94 . 1 1 12 12 A H2' H 1 4.593 0.001 10 1 . . . A 38 A H2' . 17449 1 95 . 1 1 12 12 A H3' H 1 4.272 0.001 6 1 . . . A 38 A H3' . 17449 1 96 . 1 1 12 12 A H8 H 1 8.190 0.004 13 1 . . . A 38 A H8 . 17449 1 97 . 1 1 13 13 U H1' H 1 5.391 0.004 13 1 . . . A 39 U H1' . 17449 1 98 . 1 1 13 13 U H2' H 1 4.465 0.004 6 1 . . . A 39 U H2' . 17449 1 99 . 1 1 13 13 U H3' H 1 4.131 0.004 4 1 . . . A 39 U H3' . 17449 1 100 . 1 1 13 13 U H5 H 1 5.567 0.013 6 1 . . . A 39 U H5 . 17449 1 101 . 1 1 13 13 U H6 H 1 7.783 0.013 16 1 . . . A 39 U H6 . 17449 1 102 . 1 1 14 14 C H1' H 1 5.604 0.009 10 1 . . . A 40 C H1' . 17449 1 103 . 1 1 14 14 C H2' H 1 4.362 0.001 6 1 . . . A 40 C H2' . 17449 1 104 . 1 1 14 14 C H3' H 1 4.509 0.003 4 1 . . . A 40 C H3' . 17449 1 105 . 1 1 14 14 C H5 H 1 5.723 0.014 7 1 . . . A 40 C H5 . 17449 1 106 . 1 1 14 14 C H6 H 1 7.938 0.017 16 1 . . . A 40 C H6 . 17449 1 107 . 1 1 14 14 C H41 H 1 8.342 0.015 5 2 . . . A 40 C H41 . 17449 1 108 . 1 1 14 14 C H42 H 1 7.013 0.036 5 2 . . . A 40 C H42 . 17449 1 109 . 1 1 15 15 U H1' H 1 5.474 0.018 13 1 . . . A 41 U H1' . 17449 1 110 . 1 1 15 15 U H2' H 1 4.588 0.007 9 1 . . . A 41 U H2' . 17449 1 111 . 1 1 15 15 U H3 H 1 13.435 0.010 16 1 . . . A 41 U H3 . 17449 1 112 . 1 1 15 15 U H3' H 1 4.439 0.001 2 1 . . . A 41 U H3' . 17449 1 113 . 1 1 15 15 U H4' H 1 4.496 0.003 2 1 . . . A 41 U H4' . 17449 1 114 . 1 1 15 15 U H5 H 1 5.410 0.007 10 1 . . . A 41 U H5 . 17449 1 115 . 1 1 15 15 U H6 H 1 7.865 0.015 13 1 . . . A 41 U H6 . 17449 1 116 . 1 1 16 16 G H1 H 1 12.612 0.008 13 1 . . . A 42 G H1 . 17449 1 117 . 1 1 16 16 G H1' H 1 5.774 0.010 16 1 . . . A 42 G H1' . 17449 1 118 . 1 1 16 16 G H2' H 1 4.364 0.001 12 1 . . . A 42 G H2' . 17449 1 119 . 1 1 16 16 G H3' H 1 4.452 0.006 3 1 . . . A 42 G H3' . 17449 1 120 . 1 1 16 16 G H8 H 1 7.735 0.013 13 1 . . . A 42 G H8 . 17449 1 121 . 1 1 16 16 G H21 H 1 5.922 0.000 1 2 . . . A 42 G H21 . 17449 1 122 . 1 1 16 16 G H22 H 1 8.148 0.000 1 2 . . . A 42 G H22 . 17449 1 123 . 1 1 17 17 C H1' H 1 5.650 0.007 5 1 . . . A 43 C H1' . 17449 1 124 . 1 1 17 17 C H2' H 1 3.938 0.001 4 1 . . . A 43 C H2' . 17449 1 125 . 1 1 17 17 C H3' H 1 4.099 0.001 6 1 . . . A 43 C H3' . 17449 1 126 . 1 1 17 17 C H4' H 1 4.596 0.002 4 1 . . . A 43 C H4' . 17449 1 127 . 1 1 17 17 C H5 H 1 5.230 0.007 16 1 . . . A 43 C H5 . 17449 1 128 . 1 1 17 17 C H5' H 1 3.936 0.002 2 2 . . . A 43 C H5' . 17449 1 129 . 1 1 17 17 C H6 H 1 7.473 0.013 18 1 . . . A 43 C H6 . 17449 1 130 . 1 1 17 17 C H41 H 1 8.250 0.001 2 2 . . . A 43 C H41 . 17449 1 131 . 1 1 17 17 C H42 H 1 6.843 0.001 3 2 . . . A 43 C H42 . 17449 1 stop_ save_