################################### # 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 16654 _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 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 2 '2D 1H-1H NOESY' . . . 16654 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 PSU H1 H 1 11.596 0.001 . 1 . . . . 27 P H1 . 16654 1 2 . 1 1 1 1 PSU H1' H 1 5.789 0.001 . 1 . . . . 27 P H1' . 16654 1 3 . 1 1 1 1 PSU H2' H 1 4.516 0.004 . 1 . . . . 27 P H2' . 16654 1 4 . 1 1 1 1 PSU H3 H 1 11.596 0.004 . 1 . . . . 27 P H3 . 16654 1 5 . 1 1 1 1 PSU H3' H 1 4.465 0.005 . 1 . . . . 27 P H3' . 16654 1 6 . 1 1 1 1 PSU H4' H 1 4.210 0.005 . 1 . . . . 27 P H4' . 16654 1 7 . 1 1 1 1 PSU H5' H 1 3.998 0.004 . 2 . . . . 27 P H5' . 16654 1 8 . 1 1 1 1 PSU H5'' H 1 3.845 0.005 . 2 . . . . 27 P H5'' . 16654 1 9 . 1 1 1 1 PSU H6 H 1 7.747 0.018 . 1 . . . . 27 P H6 . 16654 1 10 . 1 1 2 2 C H1' H 1 5.700 0.005 . 1 . . . . 28 C H1' . 16654 1 11 . 1 1 2 2 C H2' H 1 4.586 0.010 . 1 . . . . 28 C H2' . 16654 1 12 . 1 1 2 2 C H3' H 1 4.653 0.010 . 1 . . . . 28 C H3' . 16654 1 13 . 1 1 2 2 C H4' H 1 4.492 0.002 . 1 . . . . 28 C H4' . 16654 1 14 . 1 1 2 2 C H5 H 1 5.838 0.004 . 1 . . . . 28 C H5 . 16654 1 15 . 1 1 2 2 C H5'' H 1 4.047 0.004 . 2 . . . . 28 C H5'' . 16654 1 16 . 1 1 2 2 C H6 H 1 8.020 0.006 . 1 . . . . 28 C H6 . 16654 1 17 . 1 1 2 2 C H41 H 1 6.936 0.015 . 2 . . . . 28 C H41 . 16654 1 18 . 1 1 2 2 C H42 H 1 8.395 0.010 . 2 . . . . 28 C H42 . 16654 1 19 . 1 1 3 3 G H1 H 1 12.263 0.001 . 1 . . . . 29 G H1 . 16654 1 20 . 1 1 3 3 G H1' H 1 5.750 0.005 . 1 . . . . 29 G H1' . 16654 1 21 . 1 1 3 3 G H2' H 1 4.647 0.030 . 1 . . . . 29 G H2' . 16654 1 22 . 1 1 3 3 G H3' H 1 4.502 0.008 . 1 . . . . 29 G H3' . 16654 1 23 . 1 1 3 3 G H4' H 1 4.435 0.059 . 1 . . . . 29 G H4' . 16654 1 24 . 1 1 3 3 G H5'' H 1 4.169 0.003 . 2 . . . . 29 G H5'' . 16654 1 25 . 1 1 3 3 G H8 H 1 7.633 0.008 . 1 . . . . 29 G H8 . 16654 1 26 . 1 1 4 4 G H1 H 1 12.722 0.006 . 1 . . . . 30 G H1 . 16654 1 27 . 1 1 4 4 G H1' H 1 5.725 0.010 . 1 . . . . 30 G H1' . 16654 1 28 . 1 1 4 4 G H2' H 1 4.591 0.009 . 1 . . . . 30 G H2' . 16654 1 29 . 1 1 4 4 G H3' H 1 4.428 0.003 . 1 . . . . 30 G H3' . 16654 1 30 . 1 1 4 4 G H4' H 1 4.466 0.002 . 1 . . . . 30 G H4' . 16654 1 31 . 1 1 4 4 G H5'' H 1 4.080 0.001 . 2 . . . . 30 G H5'' . 16654 1 32 . 1 1 4 4 G H8 H 1 7.134 0.006 . 1 . . . . 30 G H8 . 16654 1 33 . 1 1 5 5 G H1 H 1 13.107 0.005 . 1 . . . . 31 G H1 . 16654 1 34 . 1 1 5 5 G H1' H 1 5.754 0.003 . 1 . . . . 31 G H1' . 16654 1 35 . 1 1 5 5 G H2' H 1 4.520 0.006 . 1 . . . . 31 G H2' . 16654 1 36 . 1 1 5 5 G H3' H 1 4.375 0.011 . 1 . . . . 31 G H3' . 16654 1 37 . 1 1 5 5 G H4' H 1 4.443 0.003 . 1 . . . . 31 G H4' . 16654 1 38 . 1 1 5 5 G H5' H 1 4.471 0.010 . 2 . . . . 31 G H5' . 16654 1 39 . 1 1 5 5 G H5'' H 1 4.042 0.001 . 2 . . . . 31 G H5'' . 16654 1 40 . 1 1 5 5 G H8 H 1 7.028 0.005 . 1 . . . . 31 G H8 . 16654 1 41 . 1 1 6 6 C H1' H 1 5.514 0.005 . 1 . . . . 32 C H1' . 16654 1 42 . 1 1 6 6 C H2' H 1 4.246 0.003 . 1 . . . . 32 C H2' . 16654 1 43 . 1 1 6 6 C H3' H 1 4.339 0.009 . 1 . . . . 32 C H3' . 16654 1 44 . 1 1 6 6 C H4' H 1 4.345 0.006 . 1 . . . . 32 C H4' . 16654 1 45 . 1 1 6 6 C H5 H 1 5.241 0.007 . 1 . . . . 32 C H5 . 16654 1 46 . 1 1 6 6 C H5'' H 1 4.086 0.003 . 2 . . . . 32 C H5'' . 16654 1 47 . 1 1 6 6 C H6 H 1 7.361 0.004 . 1 . . . . 32 C H6 . 16654 1 48 . 1 1 7 7 C H1' H 1 5.674 0.014 . 1 . . . . 33 C H1' . 16654 1 49 . 1 1 7 7 C H2' H 1 4.771 0.050 . 1 . . . . 33 C H2' . 16654 1 50 . 1 1 7 7 C H3' H 1 4.443 0.089 . 1 . . . . 33 C H3' . 16654 1 51 . 1 1 7 7 C H5 H 1 5.960 0.004 . 1 . . . . 33 C H5 . 16654 1 52 . 1 1 7 7 C H5'' H 1 4.105 0.006 . 2 . . . . 33 C H5'' . 16654 1 53 . 1 1 7 7 C H6 H 1 7.825 0.007 . 1 . . . . 33 C H6 . 16654 1 54 . 1 1 8 8 N H1' H 1 5.454 0.007 . 1 . . . . 34 F H1' . 16654 1 55 . 1 1 8 8 N H2' H 1 4.347 0.015 . 1 . . . . 34 F H2' . 16654 1 56 . 1 1 8 8 N H3' H 1 4.391 0.006 . 1 . . . . 34 F H3' . 16654 1 57 . 1 1 8 8 N H4' H 1 4.320 0.005 . 1 . . . . 34 F H4' . 16654 1 58 . 1 1 8 8 N H5'' H 1 4.101 0.001 . 2 . . . . 34 F H5'' . 16654 1 59 . 1 1 8 8 N H6 H 1 8.704 0.005 . 1 . . . . 34 F H6 . 16654 1 60 . 1 1 8 8 N H7 H 1 9.541 0.008 . 1 . . . . 34 F H7 . 16654 1 61 . 1 1 9 9 A H1' H 1 5.992 0.005 . 1 . . . . 35 A H1' . 16654 1 62 . 1 1 9 9 A H2 H 1 7.717 0.002 . 1 . . . . 35 A H2 . 16654 1 63 . 1 1 9 9 A H2' H 1 4.455 0.002 . 1 . . . . 35 A H2' . 16654 1 64 . 1 1 9 9 A H3' H 1 5.143 0.010 . 1 . . . . 35 A H3' . 16654 1 65 . 1 1 9 9 A H4' H 1 4.375 0.002 . 1 . . . . 35 A H4' . 16654 1 66 . 1 1 9 9 A H5'' H 1 4.076 0.003 . 2 . . . . 35 A H5'' . 16654 1 67 . 1 1 9 9 A H8 H 1 8.053 0.007 . 1 . . . . 35 A H8 . 16654 1 68 . 1 1 10 10 U H1' H 1 5.934 0.001 . 1 . . . . 36 U H1' . 16654 1 69 . 1 1 10 10 U H2' H 1 4.569 0.006 . 1 . . . . 36 U H2' . 16654 1 70 . 1 1 10 10 U H3' H 1 4.610 0.003 . 1 . . . . 36 U H3' . 16654 1 71 . 1 1 10 10 U H4' H 1 4.466 0.001 . 1 . . . . 36 U H4' . 16654 1 72 . 1 1 10 10 U H5 H 1 5.723 0.004 . 1 . . . . 36 U H5 . 16654 1 73 . 1 1 10 10 U H6 H 1 7.775 0.004 . 1 . . . . 36 U H6 . 16654 1 74 . 1 1 11 11 A H1' H 1 5.961 0.007 . 1 . . . . 37 A H1' . 16654 1 75 . 1 1 11 11 A H2 H 1 7.779 0.090 . 1 . . . . 37 A H2 . 16654 1 76 . 1 1 11 11 A H2' H 1 4.860 0.008 . 1 . . . . 37 A H2' . 16654 1 77 . 1 1 11 11 A H3' H 1 4.538 0.005 . 1 . . . . 37 A H3' . 16654 1 78 . 1 1 11 11 A H4' H 1 4.542 0.002 . 1 . . . . 37 A H4' . 16654 1 79 . 1 1 11 11 A H5' H 1 4.518 0.002 . 2 . . . . 37 A H5' . 16654 1 80 . 1 1 11 11 A H5'' H 1 4.235 0.002 . 2 . . . . 37 A H5'' . 16654 1 81 . 1 1 12 12 C H1' H 1 5.274 0.008 . 1 . . . . 38 C H1' . 16654 1 82 . 1 1 12 12 C H2' H 1 4.583 0.007 . 1 . . . . 38 C H2' . 16654 1 83 . 1 1 12 12 C H3' H 1 4.228 0.005 . 1 . . . . 38 C H3' . 16654 1 84 . 1 1 12 12 C H4' H 1 4.400 0.001 . 1 . . . . 38 C H4' . 16654 1 85 . 1 1 12 12 C H5 H 1 5.200 0.011 . 1 . . . . 38 C H5 . 16654 1 86 . 1 1 12 12 C H5'' H 1 4.093 0.000 . 2 . . . . 38 C H5'' . 16654 1 87 . 1 1 12 12 C H6 H 1 7.089 0.005 . 1 . . . . 38 C H6 . 16654 1 88 . 1 1 13 13 C H1' H 1 5.555 0.011 . 1 . . . . 39 C H1' . 16654 1 89 . 1 1 13 13 C H2' H 1 4.353 0.005 . 1 . . . . 39 C H2' . 16654 1 90 . 1 1 13 13 C H3' H 1 4.524 0.005 . 1 . . . . 39 C H3' . 16654 1 91 . 1 1 13 13 C H4' H 1 4.408 0.005 . 1 . . . . 39 C H4' . 16654 1 92 . 1 1 13 13 C H5 H 1 5.736 0.012 . 1 . . . . 39 C H5 . 16654 1 93 . 1 1 13 13 C H5'' H 1 4.103 0.001 . 2 . . . . 39 C H5'' . 16654 1 94 . 1 1 13 13 C H6 H 1 7.933 0.006 . 1 . . . . 39 C H6 . 16654 1 95 . 1 1 13 13 C H41 H 1 7.247 0.016 . 2 . . . . 39 C H41 . 16654 1 96 . 1 1 13 13 C H42 H 1 8.576 0.008 . 2 . . . . 39 C H42 . 16654 1 97 . 1 1 14 14 C H1' H 1 5.543 0.005 . 1 . . . . 40 C H1' . 16654 1 98 . 1 1 14 14 C H2' H 1 4.351 0.003 . 1 . . . . 40 C H2' . 16654 1 99 . 1 1 14 14 C H3' H 1 4.545 0.004 . 1 . . . . 40 C H3' . 16654 1 100 . 1 1 14 14 C H4' H 1 4.412 0.002 . 1 . . . . 40 C H4' . 16654 1 101 . 1 1 14 14 C H5 H 1 5.546 0.004 . 1 . . . . 40 C H5 . 16654 1 102 . 1 1 14 14 C H5'' H 1 4.081 0.001 . 2 . . . . 40 C H5'' . 16654 1 103 . 1 1 14 14 C H6 H 1 7.905 0.009 . 1 . . . . 40 C H6 . 16654 1 104 . 1 1 14 14 C H41 H 1 6.999 0.012 . 2 . . . . 40 C H41 . 16654 1 105 . 1 1 14 14 C H42 H 1 8.474 0.007 . 2 . . . . 40 C H42 . 16654 1 106 . 1 1 15 15 C H1' H 1 5.495 0.007 . 1 . . . . 41 C H1' . 16654 1 107 . 1 1 15 15 C H2' H 1 4.535 0.003 . 1 . . . . 41 C H2' . 16654 1 108 . 1 1 15 15 C H3' H 1 4.565 0.009 . 1 . . . . 41 C H3' . 16654 1 109 . 1 1 15 15 C H4' H 1 4.394 0.008 . 1 . . . . 41 C H4' . 16654 1 110 . 1 1 15 15 C H5 H 1 5.486 0.008 . 1 . . . . 41 C H5 . 16654 1 111 . 1 1 15 15 C H5'' H 1 4.088 0.001 . 2 . . . . 41 C H5'' . 16654 1 112 . 1 1 15 15 C H6 H 1 7.759 0.006 . 1 . . . . 41 C H6 . 16654 1 113 . 1 1 15 15 C H41 H 1 6.760 0.011 . 2 . . . . 41 C H41 . 16654 1 114 . 1 1 15 15 C H42 H 1 8.278 0.008 . 2 . . . . 41 C H42 . 16654 1 115 . 1 1 16 16 G H1' H 1 5.665 0.004 . 1 . . . . 42 G H1' . 16654 1 116 . 1 1 16 16 G H2' H 1 4.478 0.004 . 1 . . . . 42 G H2' . 16654 1 117 . 1 1 16 16 G H3' H 1 4.573 0.004 . 1 . . . . 42 G H3' . 16654 1 118 . 1 1 16 16 G H4' H 1 4.442 0.001 . 1 . . . . 42 G H4' . 16654 1 119 . 1 1 16 16 G H5'' H 1 4.101 0.007 . 2 . . . . 42 G H5'' . 16654 1 120 . 1 1 16 16 G H8 H 1 7.517 0.004 . 1 . . . . 42 G H8 . 16654 1 121 . 1 1 17 17 A H1' H 1 6.041 0.003 . 1 . . . . 43 A H1' . 16654 1 122 . 1 1 17 17 A H2 H 1 7.996 0.005 . 1 . . . . 43 A H2 . 16654 1 123 . 1 1 17 17 A H2' H 1 4.121 0.006 . 1 . . . . 43 A H2' . 16654 1 124 . 1 1 17 17 A H3' H 1 4.323 0.003 . 1 . . . . 43 A H3' . 16654 1 125 . 1 1 17 17 A H4' H 1 4.282 0.001 . 1 . . . . 43 A H4' . 16654 1 126 . 1 1 17 17 A H5' H 1 4.289 0.001 . 2 . . . . 43 A H5' . 16654 1 127 . 1 1 17 17 A H5'' H 1 4.077 0.006 . 2 . . . . 43 A H5'' . 16654 1 128 . 1 1 17 17 A H8 H 1 7.862 0.003 . 1 . . . . 43 A H8 . 16654 1 129 . 1 1 17 17 A H61 H 1 8.069 0.002 . 2 . . . . 43 A H61 . 16654 1 130 . 1 1 17 17 A H62 H 1 8.912 0.001 . 2 . . . . 43 A H62 . 16654 1 stop_ save_