################################### # 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 15915 _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_276 _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' . . . 15915 1 2 '2D 1H-1H NOESY' . . . 15915 1 3 '2D 1H-13C HSQC' . . . 15915 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 . 2 2 1 1 C H1' H 1 5.565 0.001 . 1 . . . . 32 C H1' . 15915 1 2 . 2 2 1 1 C H2' H 1 4.509 0.002 . 1 . . . . 32 C H2' . 15915 1 3 . 2 2 1 1 C H3' H 1 4.566 0.002 . 1 . . . . 32 C H3' . 15915 1 4 . 2 2 1 1 C H5 H 1 5.984 0.001 . 1 . . . . 32 C H5 . 15915 1 5 . 2 2 1 1 C H42 H 1 8.203 0.001 . 2 . . . . 32 C H42 . 15915 1 6 . 2 2 1 1 C H41 H 1 7.317 0.003 . 2 . . . . 32 C H41 . 15915 1 7 . 2 2 1 1 C H6 H 1 8.194 0.008 . 1 . . . . 32 C H6 . 15915 1 8 . 2 2 2 2 U H1' H 1 5.665 0.004 . 1 . . . . 33 U H1' . 15915 1 9 . 2 2 2 2 U H2' H 1 4.512 0.009 . 1 . . . . 33 U H2' . 15915 1 10 . 2 2 2 2 U H3 H 1 14.526 0.008 . 1 . . . . 33 U H3 . 15915 1 11 . 2 2 2 2 U H3' H 1 4.762 0.003 . 1 . . . . 33 U H3' . 15915 1 12 . 2 2 2 2 U H5 H 1 5.532 0.001 . 1 . . . . 33 U H5 . 15915 1 13 . 2 2 2 2 U H6 H 1 8.203 0.003 . 1 . . . . 33 U H6 . 15915 1 14 . 2 2 3 3 2SU H1' H 1 6.157 0.006 . 1 . . . . 34 2SU H1' . 15915 1 15 . 2 2 3 3 2SU H2' H 1 4.490 0.008 . 1 . . . . 34 2SU H2' . 15915 1 16 . 2 2 3 3 2SU H3 H 1 14.258 0.008 . 1 . . . . 34 2SU H3 . 15915 1 17 . 2 2 3 3 2SU H3' H 1 4.858 0.003 . 1 . . . . 34 2SU H3' . 15915 1 18 . 2 2 3 3 2SU H5 H 1 5.984 0.002 . 1 . . . . 34 2SU H5 . 15915 1 19 . 2 2 3 3 2SU H6 H 1 8.249 0.002 . 1 . . . . 34 2SU H6 . 15915 1 20 . 2 2 4 4 U H1' H 1 5.649 0.008 . 1 . . . . 35 U H1' . 15915 1 21 . 2 2 4 4 U H2' H 1 4.369 0.005 . 1 . . . . 35 U H2' . 15915 1 22 . 2 2 4 4 U H3 H 1 13.561 0.005 . 1 . . . . 35 U H3 . 15915 1 23 . 2 2 4 4 U H3' H 1 4.767 0.009 . 1 . . . . 35 U H3' . 15915 1 24 . 2 2 4 4 U H5 H 1 5.637 0.003 . 1 . . . . 35 U H5 . 15915 1 25 . 2 2 4 4 U H6 H 1 8.095 0.008 . 1 . . . . 35 U H6 . 15915 1 26 . 2 2 5 5 U H1' H 1 5.540 0.003 . 1 . . . . 36 U H1' . 15915 1 27 . 2 2 5 5 U H2' H 1 4.506 0.001 . 1 . . . . 36 U H2' . 15915 1 28 . 2 2 5 5 U H3 H 1 13.035 0.009 . 1 . . . . 36 U H3 . 15915 1 29 . 2 2 5 5 U H5 H 1 5.640 0.002 . 1 . . . . 36 U H5 . 15915 1 30 . 2 2 5 5 U H6 H 1 8.003 0.003 . 1 . . . . 36 U H6 . 15915 1 31 . 2 2 6 6 A H1' H 1 5.867 0.002 . 1 . . . . 37 A H1' . 15915 1 32 . 2 2 6 6 A H2 H 1 7.986 0.002 . 1 . . . . 37 A H2 . 15915 1 33 . 2 2 6 6 A H2' H 1 4.458 0.003 . 1 . . . . 37 A H2' . 15915 1 34 . 2 2 6 6 A H3' H 1 4.780 0.005 . 1 . . . . 37 A H3' . 15915 1 35 . 2 2 6 6 A H8 H 1 8.113 0.002 . 1 . . . . 37 A H8 . 15915 1 36 . 2 2 7 7 A H1' H 1 5.983 0.004 . 1 . . . . 38 A H1' . 15915 1 37 . 2 2 7 7 A H2 H 1 8.127 0.001 . 1 . . . . 38 A H2 . 15915 1 38 . 2 2 7 7 A H2' H 1 4.520 0.005 . 1 . . . . 38 A H2' . 15915 1 39 . 2 2 7 7 A H3' H 1 4.790 0.008 . 1 . . . . 38 A H3' . 15915 1 40 . 2 2 7 7 A H8 H 1 7.968 0.001 . 1 . . . . 38 A H8 . 15915 1 41 . 2 2 8 8 PSU H1 H 1 10.812 0.003 . 1 . . . . 39 PSU H1 . 15915 1 42 . 2 2 8 8 PSU H1' H 1 5.658 0.002 . 1 . . . . 39 PSU H1' . 15915 1 43 . 2 2 8 8 PSU H2' H 1 4.208 0.006 . 1 . . . . 39 PSU H2' . 15915 1 44 . 2 2 8 8 PSU H3 H 1 10.327 0.005 . 1 . . . . 39 PSU H3 . 15915 1 45 . 2 2 8 8 PSU H3' H 1 4.163 0.002 . 1 . . . . 39 PSU H3' . 15915 1 46 . 2 2 8 8 PSU H5' H 1 3.958 0.004 . 2 . . . . 39 PSU H5' . 15915 1 47 . 2 2 8 8 PSU H6 H 1 6.829 0.003 . 1 . . . . 39 PSU H6 . 15915 1 48 . 2 2 9 9 C H1' H 1 5.797 0.002 . 1 . . . . 40 C H1' . 15915 1 49 . 2 2 9 9 C H2' H 1 4.446 0.001 . 1 . . . . 40 C H2' . 15915 1 50 . 2 2 9 9 C H3' H 1 4.413 0.002 . 1 . . . . 40 C H3' . 15915 1 51 . 2 2 9 9 C H42 H 1 8.373 0.006 . 2 . . . . 40 C H42 . 15915 1 52 . 2 2 9 9 C H41 H 1 7.212 0.006 . 2 . . . . 40 C H41 . 15915 1 53 . 2 2 9 9 C H5 H 1 5.667 0.006 . 1 . . . . 40 C H5 . 15915 1 54 . 2 2 9 9 C H6 H 1 7.917 0.002 . 1 . . . . 40 C H6 . 15915 1 55 . 2 2 10 10 U H1' H 1 5.721 0.017 . 1 . . . . 41 U H1' . 15915 1 56 . 2 2 10 10 U H2' H 1 4.386 0.001 . 1 . . . . 41 U H2' . 15915 1 57 . 2 2 10 10 U H3 H 1 11.804 0.002 . 1 . . . . 41 U H3 . 15915 1 58 . 2 2 10 10 U H3' H 1 4.226 0.008 . 1 . . . . 41 U H3' . 15915 1 59 . 2 2 10 10 U H5 H 1 5.825 0.002 . 1 . . . . 41 U H5 . 15915 1 60 . 2 2 10 10 U H6 H 1 7.808 0.008 . 1 . . . . 41 U H6 . 15915 1 61 . 2 2 11 11 G H1 H 1 13.047 0.003 . 1 . . . . 42 G H1 . 15915 1 62 . 2 2 11 11 G H1' H 1 5.765 0.001 . 1 . . . . 42 G H1' . 15915 1 63 . 2 2 11 11 G H2' H 1 4.515 0.002 . 1 . . . . 42 G H2' . 15915 1 64 . 2 2 11 11 G H3' H 1 4.665 0.001 . 1 . . . . 42 G H3' . 15915 1 65 . 2 2 11 11 G H8 H 1 8.067 0.009 . 1 . . . . 42 G H8 . 15915 1 66 . 2 2 12 12 C H1' H 1 5.763 0.009 . 1 . . . . 43 C H1' . 15915 1 67 . 2 2 12 12 C H2' H 1 4.039 0.001 . 1 . . . . 43 C H2' . 15915 1 68 . 2 2 12 12 C H3' H 1 4.226 0.001 . 1 . . . . 43 C H3' . 15915 1 69 . 2 2 12 12 C H5 H 1 5.361 0.004 . 1 . . . . 43 C H5 . 15915 1 70 . 2 2 12 12 C H6 H 1 7.554 0.004 . 1 . . . . 43 C H6 . 15915 1 71 . 1 1 1 1 G H1' H 1 5.979 0.002 . 1 . . . . 158 G H1' . 15915 1 72 . 1 1 1 1 G H2' H 1 4.679 0.004 . 1 . . . . 158 G H2' . 15915 1 73 . 1 1 1 1 G H3' H 1 4.670 0.003 . 1 . . . . 158 G H3' . 15915 1 74 . 1 1 1 1 G H8 H 1 8.079 0.006 . 1 . . . . 158 G H8 . 15915 1 75 . 1 1 2 2 C H1' H 1 5.820 0.002 . 1 . . . . 159 C H1' . 15915 1 76 . 1 1 2 2 C H2' H 1 4.587 0.004 . 1 . . . . 159 C H2' . 15915 1 77 . 1 1 2 2 C H42 H 1 8.654 0.002 . 2 . . . . 159 C H42 . 15915 1 78 . 1 1 2 2 C H41 H 1 6.822 0.003 . 2 . . . . 159 C H41 . 15915 1 79 . 1 1 2 2 C H5 H 1 5.316 0.007 . 1 . . . . 159 C H5 . 15915 1 80 . 1 1 2 2 C H6 H 1 7.870 0.007 . 1 . . . . 159 C H6 . 15915 1 81 . 1 1 3 3 G H1 H 1 10.491 0.007 . 1 . . . . 160 G H1 . 15915 1 82 . 1 1 3 3 G H1' H 1 5.812 0.001 . 1 . . . . 160 G H1' . 15915 1 83 . 1 1 3 3 G H2' H 1 4.395 0.003 . 1 . . . . 160 G H2' . 15915 1 84 . 1 1 3 3 G H3' H 1 4.781 0.001 . 1 . . . . 160 G H3' . 15915 1 85 . 1 1 3 3 G H8 H 1 7.596 0.007 . 1 . . . . 160 G H8 . 15915 1 86 . 1 1 4 4 G H1 H 1 13.515 0.007 . 1 . . . . 161 G H1 . 15915 1 87 . 1 1 4 4 G H1' H 1 5.812 0.003 . 1 . . . . 161 G H1' . 15915 1 88 . 1 1 4 4 G H2' H 1 4.404 0.001 . 1 . . . . 161 G H2' . 15915 1 89 . 1 1 4 4 G H3' H 1 4.313 0.002 . 1 . . . . 161 G H3' . 15915 1 90 . 1 1 4 4 G H8 H 1 7.140 0.005 . 1 . . . . 161 G H8 . 15915 1 91 . 1 1 5 5 U H1' H 1 5.506 0.002 . 1 . . . . 162 U H1' . 15915 1 92 . 1 1 5 5 U H2' H 1 4.320 0.001 . 1 . . . . 162 U H2' . 15915 1 93 . 1 1 5 5 U H3' H 1 4.501 0.001 . 1 . . . . 162 U H3' . 15915 1 94 . 1 1 5 5 U H5 H 1 5.282 0.002 . 1 . . . . 162 U H5 . 15915 1 95 . 1 1 5 5 U H6 H 1 7.242 0.005 . 1 . . . . 162 U H6 . 15915 1 96 . 1 1 6 6 G H1 H 1 11.501 0.003 . 1 . . . . 163 G H1 . 15915 1 97 . 1 1 6 6 G H1' H 1 5.708 0.002 . 1 . . . . 163 G H1' . 15915 1 98 . 1 1 6 6 G H2' H 1 4.566 0.009 . 1 . . . . 163 G H2' . 15915 1 99 . 1 1 6 6 G H8 H 1 7.655 0.002 . 1 . . . . 163 G H8 . 15915 1 100 . 1 1 7 7 U H1' H 1 5.483 0.006 . 1 . . . . 164 U H1' . 15915 1 101 . 1 1 7 7 U H2' H 1 4.208 0.001 . 1 . . . . 164 U H2' . 15915 1 102 . 1 1 7 7 U H3 H 1 13.035 0.006 . 1 . . . . 164 U H3 . 15915 1 103 . 1 1 7 7 U H6 H 1 7.617 0.002 . 1 . . . . 164 U H6 . 15915 1 104 . 1 1 7 7 U H5 H 1 5.406 0.001 . 1 . . . . 164 U H5 . 15915 1 105 . 1 1 8 8 A H1' H 1 5.975 0.002 . 1 . . . . 165 A H1' . 15915 1 106 . 1 1 8 8 A H2 H 1 6.500 0.004 . 1 . . . . 165 A H2 . 15915 1 107 . 1 1 8 8 A H2' H 1 4.655 0.001 . 1 . . . . 165 A H2' . 15915 1 108 . 1 1 8 8 A H8 H 1 8.179 0.001 . 1 . . . . 165 A H8 . 15915 1 109 . 1 1 9 9 A H1' H 1 5.748 0.002 . 1 . . . . 166 A H1' . 15915 1 110 . 1 1 9 9 A H2 H 1 7.020 0.004 . 1 . . . . 166 A H2 . 15915 1 111 . 1 1 9 9 A H2' H 1 4.459 0.002 . 1 . . . . 166 A H2' . 15915 1 112 . 1 1 9 9 A H3' H 1 4.791 0.002 . 1 . . . . 166 A H3' . 15915 1 113 . 1 1 9 9 A H8 H 1 8.092 0.002 . 1 . . . . 166 A H8 . 15915 1 114 . 1 1 10 10 A H1' H 1 5.803 0.001 . 1 . . . . 167 A H1' . 15915 1 115 . 1 1 10 10 A H2 H 1 7.916 0.003 . 1 . . . . 167 A H2 . 15915 1 116 . 1 1 10 10 A H2' H 1 4.575 0.002 . 1 . . . . 167 A H2' . 15915 1 117 . 1 1 10 10 A H3' H 1 4.770 0.002 . 1 . . . . 167 A H3' . 15915 1 118 . 1 1 10 10 A H8 H 1 7.825 0.003 . 1 . . . . 167 A H8 . 15915 1 119 . 1 1 11 11 A H1' H 1 5.812 0.001 . 1 . . . . 168 A H1' . 15915 1 120 . 1 1 11 11 A H2 H 1 7.674 0.002 . 1 . . . . 168 A H2 . 15915 1 121 . 1 1 11 11 A H2' H 1 4.197 0.002 . 1 . . . . 168 A H2' . 15915 1 122 . 1 1 11 11 A H3' H 1 4.596 0.002 . 1 . . . . 168 A H3' . 15915 1 123 . 1 1 12 12 G H1 H 1 13.625 0.003 . 1 . . . . 169 G H1 . 15915 1 124 . 1 1 12 12 G H1' H 1 5.708 0.005 . 1 . . . . 169 G H1' . 15915 1 125 . 1 1 12 12 G H2' H 1 3.942 0.001 . 1 . . . . 169 G H2' . 15915 1 126 . 1 1 12 12 G H8 H 1 7.255 0.003 . 1 . . . . 169 G H8 . 15915 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15915 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_276 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_3 _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' . . . 15915 2 2 '2D 1H-1H NOESY' . . . 15915 2 3 '2D 1H-13C HSQC' . . . 15915 2 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 5.969 0.002 . 1 . . . . 1 G H1' . 15915 2 2 . 1 1 1 1 G H2' H 1 4.669 0.004 . 1 . . . . 1 G H2' . 15915 2 3 . 1 1 1 1 G H3' H 1 4.660 0.003 . 1 . . . . 1 G H3' . 15915 2 4 . 1 1 1 1 G H8 H 1 8.069 0.006 . 1 . . . . 1 G H8 . 15915 2 5 . 1 1 2 2 C H1' H 1 5.810 0.002 . 1 . . . . 2 C H1' . 15915 2 6 . 1 1 2 2 C H2' H 1 4.577 0.004 . 1 . . . . 2 C H2' . 15915 2 7 . 1 1 2 2 C H5 H 1 5.306 0.007 . 1 . . . . 2 C H5 . 15915 2 8 . 1 1 2 2 C H6 H 1 7.860 0.007 . 1 . . . . 2 C H6 . 15915 2 9 . 1 1 2 2 C H41 H 1 6.812 0.003 . 2 . . . . 2 C H41 . 15915 2 10 . 1 1 2 2 C H42 H 1 8.644 0.002 . 2 . . . . 2 C H42 . 15915 2 11 . 1 1 3 3 G H1 H 1 10.481 0.007 . 1 . . . . 3 G H1 . 15915 2 12 . 1 1 3 3 G H1' H 1 5.802 0.001 . 1 . . . . 3 G H1' . 15915 2 13 . 1 1 3 3 G H2' H 1 4.385 0.003 . 1 . . . . 3 G H2' . 15915 2 14 . 1 1 3 3 G H3' H 1 4.771 0.001 . 1 . . . . 3 G H3' . 15915 2 15 . 1 1 3 3 G H8 H 1 7.586 0.007 . 1 . . . . 3 G H8 . 15915 2 16 . 1 1 4 4 G H1 H 1 13.505 0.007 . 1 . . . . 4 G H1 . 15915 2 17 . 1 1 4 4 G H1' H 1 5.802 0.003 . 1 . . . . 4 G H1' . 15915 2 18 . 1 1 4 4 G H2' H 1 4.394 0.001 . 1 . . . . 4 G H2' . 15915 2 19 . 1 1 4 4 G H3' H 1 4.303 0.002 . 1 . . . . 4 G H3' . 15915 2 20 . 1 1 4 4 G H8 H 1 7.130 0.005 . 1 . . . . 4 G H8 . 15915 2 21 . 1 1 5 5 U H1' H 1 5.496 0.002 . 1 . . . . 5 U H1' . 15915 2 22 . 1 1 5 5 U H2' H 1 4.310 0.001 . 1 . . . . 5 U H2' . 15915 2 23 . 1 1 5 5 U H3' H 1 4.491 0.001 . 1 . . . . 5 U H3' . 15915 2 24 . 1 1 5 5 U H5 H 1 5.272 0.002 . 1 . . . . 5 U H5 . 15915 2 25 . 1 1 5 5 U H6 H 1 7.232 0.005 . 1 . . . . 5 U H6 . 15915 2 26 . 1 1 6 6 G H1 H 1 11.491 0.003 . 1 . . . . 6 G H1 . 15915 2 27 . 1 1 6 6 G H1' H 1 5.698 0.002 . 1 . . . . 6 G H1' . 15915 2 28 . 1 1 6 6 G H2' H 1 4.556 0.009 . 1 . . . . 6 G H2' . 15915 2 29 . 1 1 6 6 G H8 H 1 7.645 0.002 . 1 . . . . 6 G H8 . 15915 2 30 . 1 1 7 7 U H1' H 1 5.473 0.006 . 1 . . . . 7 U H1' . 15915 2 31 . 1 1 7 7 U H2' H 1 4.198 0.001 . 1 . . . . 7 U H2' . 15915 2 32 . 1 1 7 7 U H3 H 1 13.025 0.006 . 1 . . . . 7 U H3 . 15915 2 33 . 1 1 7 7 U H5 H 1 5.396 0.001 . 1 . . . . 7 U H5 . 15915 2 34 . 1 1 7 7 U H6 H 1 7.607 0.002 . 1 . . . . 7 U H6 . 15915 2 35 . 1 1 8 8 A H1' H 1 5.965 0.002 . 1 . . . . 8 A H1' . 15915 2 36 . 1 1 8 8 A H2 H 1 6.490 0.004 . 1 . . . . 8 A H2 . 15915 2 37 . 1 1 8 8 A H2' H 1 4.645 0.001 . 1 . . . . 8 A H2' . 15915 2 38 . 1 1 8 8 A H8 H 1 8.169 0.001 . 1 . . . . 8 A H8 . 15915 2 39 . 1 1 9 9 A H1' H 1 5.738 0.002 . 1 . . . . 9 A H1' . 15915 2 40 . 1 1 9 9 A H2 H 1 7.010 0.004 . 1 . . . . 9 A H2 . 15915 2 41 . 1 1 9 9 A H2' H 1 4.449 0.002 . 1 . . . . 9 A H2' . 15915 2 42 . 1 1 9 9 A H3' H 1 4.781 0.002 . 1 . . . . 9 A H3' . 15915 2 43 . 1 1 9 9 A H8 H 1 8.082 0.002 . 1 . . . . 9 A H8 . 15915 2 44 . 1 1 10 10 A H1' H 1 5.793 0.001 . 1 . . . . 10 A H1' . 15915 2 45 . 1 1 10 10 A H2 H 1 7.906 0.003 . 1 . . . . 10 A H2 . 15915 2 46 . 1 1 10 10 A H2' H 1 4.565 0.002 . 1 . . . . 10 A H2' . 15915 2 47 . 1 1 10 10 A H3' H 1 4.760 0.002 . 1 . . . . 10 A H3' . 15915 2 48 . 1 1 10 10 A H8 H 1 7.815 0.003 . 1 . . . . 10 A H8 . 15915 2 49 . 1 1 11 11 A H1' H 1 5.802 0.001 . 1 . . . . 11 A H1' . 15915 2 50 . 1 1 11 11 A H2 H 1 7.664 0.002 . 1 . . . . 11 A H2 . 15915 2 51 . 1 1 11 11 A H2' H 1 4.187 0.002 . 1 . . . . 11 A H2' . 15915 2 52 . 1 1 11 11 A H3' H 1 4.586 0.002 . 1 . . . . 11 A H3' . 15915 2 53 . 1 1 12 12 G H1 H 1 13.615 0.003 . 1 . . . . 12 G H1 . 15915 2 54 . 1 1 12 12 G H1' H 1 5.698 0.005 . 1 . . . . 12 G H1' . 15915 2 55 . 1 1 12 12 G H2' H 1 3.932 0.001 . 1 . . . . 12 G H2' . 15915 2 56 . 1 1 12 12 G H8 H 1 7.245 0.003 . 1 . . . . 12 G H8 . 15915 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15915 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_276 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_3 _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' . . . 15915 3 2 '2D 1H-1H NOESY' . . . 15915 3 3 '2D 1H-13C HSQC' . . . 15915 3 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 . 2 2 1 1 C H1' H 1 5.555 0.001 . 1 . . . . 1 C H1' . 15915 3 2 . 2 2 1 1 C H2' H 1 4.499 0.002 . 1 . . . . 1 C H2' . 15915 3 3 . 2 2 1 1 C H3' H 1 4.556 0.002 . 1 . . . . 1 C H3' . 15915 3 4 . 2 2 1 1 C H5 H 1 5.974 0.001 . 1 . . . . 1 C H5 . 15915 3 5 . 2 2 1 1 C H6 H 1 8.184 0.008 . 1 . . . . 1 C H6 . 15915 3 6 . 2 2 1 1 C H41 H 1 7.307 0.003 . 2 . . . . 1 C H41 . 15915 3 7 . 2 2 1 1 C H42 H 1 8.193 0.001 . 2 . . . . 1 C H42 . 15915 3 8 . 2 2 2 2 U H1' H 1 5.655 0.004 . 1 . . . . 2 U H1' . 15915 3 9 . 2 2 2 2 U H2' H 1 4.502 0.009 . 1 . . . . 2 U H2' . 15915 3 10 . 2 2 2 2 U H3 H 1 14.516 0.008 . 1 . . . . 2 U H3 . 15915 3 11 . 2 2 2 2 U H3' H 1 4.752 0.003 . 1 . . . . 2 U H3' . 15915 3 12 . 2 2 2 2 U H5 H 1 5.522 0.001 . 1 . . . . 2 U H5 . 15915 3 13 . 2 2 2 2 U H6 H 1 8.193 0.003 . 1 . . . . 2 U H6 . 15915 3 14 . 2 2 3 3 2SU H1' H 1 6.147 0.006 . 1 . . . . 3 2SU H1' . 15915 3 15 . 2 2 3 3 2SU H2' H 1 4.480 0.008 . 1 . . . . 3 2SU H2' . 15915 3 16 . 2 2 3 3 2SU H3 H 1 14.248 0.008 . 1 . . . . 3 2SU H3 . 15915 3 17 . 2 2 3 3 2SU H3' H 1 4.848 0.003 . 1 . . . . 3 2SU H3' . 15915 3 18 . 2 2 3 3 2SU H5 H 1 5.974 0.002 . 1 . . . . 3 2SU H5 . 15915 3 19 . 2 2 3 3 2SU H6 H 1 8.239 0.002 . 1 . . . . 3 2SU H6 . 15915 3 20 . 2 2 4 4 U H1' H 1 5.639 0.008 . 1 . . . . 4 U H1' . 15915 3 21 . 2 2 4 4 U H2' H 1 4.359 0.005 . 1 . . . . 4 U H2' . 15915 3 22 . 2 2 4 4 U H3 H 1 13.551 0.005 . 1 . . . . 4 U H3 . 15915 3 23 . 2 2 4 4 U H3' H 1 4.757 0.009 . 1 . . . . 4 U H3' . 15915 3 24 . 2 2 4 4 U H5 H 1 5.627 0.003 . 1 . . . . 4 U H5 . 15915 3 25 . 2 2 4 4 U H6 H 1 8.085 0.008 . 1 . . . . 4 U H6 . 15915 3 26 . 2 2 5 5 U H1' H 1 5.530 0.003 . 1 . . . . 5 U H1' . 15915 3 27 . 2 2 5 5 U H2' H 1 4.496 0.001 . 1 . . . . 5 U H2' . 15915 3 28 . 2 2 5 5 U H3 H 1 13.025 0.009 . 1 . . . . 5 U H3 . 15915 3 29 . 2 2 5 5 U H5 H 1 5.630 0.002 . 1 . . . . 5 U H5 . 15915 3 30 . 2 2 5 5 U H6 H 1 7.993 0.003 . 1 . . . . 5 U H6 . 15915 3 31 . 2 2 6 6 A H1' H 1 5.857 0.002 . 1 . . . . 6 A H1' . 15915 3 32 . 2 2 6 6 A H2 H 1 7.976 0.002 . 1 . . . . 6 A H2 . 15915 3 33 . 2 2 6 6 A H2' H 1 4.448 0.003 . 1 . . . . 6 A H2' . 15915 3 34 . 2 2 6 6 A H3' H 1 4.770 0.005 . 1 . . . . 6 A H3' . 15915 3 35 . 2 2 6 6 A H8 H 1 8.103 0.002 . 1 . . . . 6 A H8 . 15915 3 36 . 2 2 7 7 A H1' H 1 5.973 0.004 . 1 . . . . 7 A H1' . 15915 3 37 . 2 2 7 7 A H2 H 1 8.117 0.001 . 1 . . . . 7 A H2 . 15915 3 38 . 2 2 7 7 A H2' H 1 4.510 0.005 . 1 . . . . 7 A H2' . 15915 3 39 . 2 2 7 7 A H3' H 1 4.780 0.008 . 1 . . . . 7 A H3' . 15915 3 40 . 2 2 7 7 A H8 H 1 7.958 0.001 . 1 . . . . 7 A H8 . 15915 3 41 . 2 2 8 8 PSU H1 H 1 10.802 0.003 . 1 . . . . 8 PSU H1 . 15915 3 42 . 2 2 8 8 PSU H1' H 1 5.648 0.002 . 1 . . . . 8 PSU H1' . 15915 3 43 . 2 2 8 8 PSU H2' H 1 4.198 0.006 . 1 . . . . 8 PSU H2' . 15915 3 44 . 2 2 8 8 PSU H3 H 1 10.317 0.005 . 1 . . . . 8 PSU H3 . 15915 3 45 . 2 2 8 8 PSU H3' H 1 4.153 0.002 . 1 . . . . 8 PSU H3' . 15915 3 46 . 2 2 8 8 PSU H5' H 1 3.948 0.004 . 2 . . . . 8 PSU H5' . 15915 3 47 . 2 2 8 8 PSU H6 H 1 6.819 0.003 . 1 . . . . 8 PSU H6 . 15915 3 48 . 2 2 9 9 C H1' H 1 5.787 0.002 . 1 . . . . 9 C H1' . 15915 3 49 . 2 2 9 9 C H2' H 1 4.436 0.001 . 1 . . . . 9 C H2' . 15915 3 50 . 2 2 9 9 C H3' H 1 4.403 0.002 . 1 . . . . 9 C H3' . 15915 3 51 . 2 2 9 9 C H5 H 1 5.657 0.006 . 1 . . . . 9 C H5 . 15915 3 52 . 2 2 9 9 C H6 H 1 7.907 0.002 . 1 . . . . 9 C H6 . 15915 3 53 . 2 2 9 9 C H41 H 1 7.202 0.006 . 2 . . . . 9 C H41 . 15915 3 54 . 2 2 9 9 C H42 H 1 8.363 0.006 . 2 . . . . 9 C H42 . 15915 3 55 . 2 2 10 10 U H1' H 1 5.711 0.017 . 1 . . . . 10 U H1' . 15915 3 56 . 2 2 10 10 U H2' H 1 4.376 0.001 . 1 . . . . 10 U H2' . 15915 3 57 . 2 2 10 10 U H3 H 1 11.794 0.002 . 1 . . . . 10 U H3 . 15915 3 58 . 2 2 10 10 U H3' H 1 4.216 0.008 . 1 . . . . 10 U H3' . 15915 3 59 . 2 2 10 10 U H5 H 1 5.815 0.002 . 1 . . . . 10 U H5 . 15915 3 60 . 2 2 10 10 U H6 H 1 7.798 0.008 . 1 . . . . 10 U H6 . 15915 3 61 . 2 2 11 11 G H1 H 1 13.037 0.003 . 1 . . . . 11 G H1 . 15915 3 62 . 2 2 11 11 G H1' H 1 5.755 0.001 . 1 . . . . 11 G H1' . 15915 3 63 . 2 2 11 11 G H2' H 1 4.505 0.002 . 1 . . . . 11 G H2' . 15915 3 64 . 2 2 11 11 G H3' H 1 4.655 0.001 . 1 . . . . 11 G H3' . 15915 3 65 . 2 2 11 11 G H8 H 1 8.057 0.009 . 1 . . . . 11 G H8 . 15915 3 66 . 2 2 12 12 C H1' H 1 5.753 0.009 . 1 . . . . 12 C H1' . 15915 3 67 . 2 2 12 12 C H2' H 1 4.029 0.001 . 1 . . . . 12 C H2' . 15915 3 68 . 2 2 12 12 C H3' H 1 4.216 0.001 . 1 . . . . 12 C H3' . 15915 3 69 . 2 2 12 12 C H5 H 1 5.351 0.004 . 1 . . . . 12 C H5 . 15915 3 70 . 2 2 12 12 C H6 H 1 7.544 0.004 . 1 . . . . 12 C H6 . 15915 3 stop_ save_