################################### # 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 19183 _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 1 '2D 1H-1H NOESY' . . . 19183 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 ASP HA H 1 4.252 0.01 . 1 . . . A 1 ASP HA . 19183 1 2 . 1 1 1 1 ASP HB2 H 1 3.153 0.01 . 2 . . . A 1 ASP HB2 . 19183 1 3 . 1 1 1 1 ASP HB3 H 1 2.962 0.01 . 2 . . . A 1 ASP HB3 . 19183 1 4 . 1 1 2 2 ALA H H 1 8.311 0.02 . 1 . . . A 2 ALA H . 19183 1 5 . 1 1 2 2 ALA HA H 1 4.246 0.01 . 1 . . . A 2 ALA HA . 19183 1 6 . 1 1 2 2 ALA HB1 H 1 1.488 0.01 . 1 . . . A 2 ALA HB1 . 19183 1 7 . 1 1 2 2 ALA HB2 H 1 1.488 0.01 . 1 . . . A 2 ALA HB2 . 19183 1 8 . 1 1 2 2 ALA HB3 H 1 1.488 0.01 . 1 . . . A 2 ALA HB3 . 19183 1 9 . 1 1 3 3 TYR H H 1 8.849 0.02 . 1 . . . A 3 TYR H . 19183 1 10 . 1 1 3 3 TYR HA H 1 3.952 0.01 . 1 . . . A 3 TYR HA . 19183 1 11 . 1 1 3 3 TYR HB2 H 1 3.185 0.01 . 1 . . . A 3 TYR HB2 . 19183 1 12 . 1 1 3 3 TYR HB3 H 1 3.529 0.01 . 1 . . . A 3 TYR HB3 . 19183 1 13 . 1 1 3 3 TYR HD1 H 1 7.053 0.01 . 3 . . . A 3 TYR HD1 . 19183 1 14 . 1 1 3 3 TYR HD2 H 1 7.053 0.01 . 3 . . . A 3 TYR HD2 . 19183 1 15 . 1 1 3 3 TYR HE1 H 1 6.780 0.01 . 3 . . . A 3 TYR HE1 . 19183 1 16 . 1 1 3 3 TYR HE2 H 1 6.780 0.01 . 3 . . . A 3 TYR HE2 . 19183 1 17 . 1 1 4 4 ALA H H 1 8.311 0.02 . 1 . . . A 4 ALA H . 19183 1 18 . 1 1 4 4 ALA HA H 1 4.083 0.01 . 1 . . . A 4 ALA HA . 19183 1 19 . 1 1 4 4 ALA HB1 H 1 1.572 0.01 . 1 . . . A 4 ALA HB1 . 19183 1 20 . 1 1 4 4 ALA HB2 H 1 1.572 0.01 . 1 . . . A 4 ALA HB2 . 19183 1 21 . 1 1 4 4 ALA HB3 H 1 1.572 0.01 . 1 . . . A 4 ALA HB3 . 19183 1 22 . 1 1 5 5 GLN H H 1 8.129 0.02 . 1 . . . A 5 GLN H . 19183 1 23 . 1 1 5 5 GLN HA H 1 3.950 0.01 . 1 . . . A 5 GLN HA . 19183 1 24 . 1 1 5 5 GLN HB2 H 1 2.196 0.01 . 1 . . . A 5 GLN HB2 . 19183 1 25 . 1 1 5 5 GLN HB3 H 1 2.121 0.01 . 1 . . . A 5 GLN HB3 . 19183 1 26 . 1 1 5 5 GLN HG2 H 1 2.395 0.01 . 2 . . . A 5 GLN HG2 . 19183 1 27 . 1 1 5 5 GLN HG3 H 1 2.395 0.01 . 2 . . . A 5 GLN HG3 . 19183 1 28 . 1 1 5 5 GLN HE21 H 1 7.881 0.01 . 1 . . . A 5 GLN HE21 . 19183 1 29 . 1 1 5 5 GLN HE22 H 1 7.048 0.01 . 1 . . . A 5 GLN HE22 . 19183 1 30 . 1 1 6 6 TRP H H 1 8.033 0.02 . 1 . . . A 6 TRP H . 19183 1 31 . 1 1 6 6 TRP HA H 1 4.096 0.01 . 1 . . . A 6 TRP HA . 19183 1 32 . 1 1 6 6 TRP HB2 H 1 3.033 0.01 . 1 . . . A 6 TRP HB2 . 19183 1 33 . 1 1 6 6 TRP HB3 H 1 3.444 0.01 . 1 . . . A 6 TRP HB3 . 19183 1 34 . 1 1 6 6 TRP HD1 H 1 6.767 0.01 . 1 . . . A 6 TRP HD1 . 19183 1 35 . 1 1 6 6 TRP HE1 H 1 9.600 0.01 . 1 . . . A 6 TRP HE1 . 19183 1 36 . 1 1 6 6 TRP HE3 H 1 6.814 0.01 . 1 . . . A 6 TRP HE3 . 19183 1 37 . 1 1 6 6 TRP HZ2 H 1 5.732 0.01 . 1 . . . A 6 TRP HZ2 . 19183 1 38 . 1 1 6 6 TRP HZ3 H 1 6.876 0.01 . 1 . . . A 6 TRP HZ3 . 19183 1 39 . 1 1 6 6 TRP HH2 H 1 6.160 0.01 . 1 . . . A 6 TRP HH2 . 19183 1 40 . 1 1 7 7 LEU H H 1 8.381 0.02 . 1 . . . A 7 LEU H . 19183 1 41 . 1 1 7 7 LEU HA H 1 3.284 0.01 . 1 . . . A 7 LEU HA . 19183 1 42 . 1 1 7 7 LEU HB2 H 1 1.837 0.01 . 1 . . . A 7 LEU HB2 . 19183 1 43 . 1 1 7 7 LEU HB3 H 1 1.338 0.01 . 1 . . . A 7 LEU HB3 . 19183 1 44 . 1 1 7 7 LEU HG H 1 1.569 0.01 . 1 . . . A 7 LEU HG . 19183 1 45 . 1 1 7 7 LEU HD11 H 1 0.968 0.01 . 1 . . . A 7 LEU HD11 . 19183 1 46 . 1 1 7 7 LEU HD12 H 1 0.968 0.01 . 1 . . . A 7 LEU HD12 . 19183 1 47 . 1 1 7 7 LEU HD13 H 1 0.968 0.01 . 1 . . . A 7 LEU HD13 . 19183 1 48 . 1 1 7 7 LEU HD21 H 1 0.858 0.01 . 1 . . . A 7 LEU HD21 . 19183 1 49 . 1 1 7 7 LEU HD22 H 1 0.858 0.01 . 1 . . . A 7 LEU HD22 . 19183 1 50 . 1 1 7 7 LEU HD23 H 1 0.858 0.01 . 1 . . . A 7 LEU HD23 . 19183 1 51 . 1 1 8 8 ALA H H 1 8.161 0.02 . 1 . . . A 8 ALA H . 19183 1 52 . 1 1 8 8 ALA HA H 1 4.000 0.01 . 1 . . . A 8 ALA HA . 19183 1 53 . 1 1 8 8 ALA HB1 H 1 1.468 0.01 . 1 . . . A 8 ALA HB1 . 19183 1 54 . 1 1 8 8 ALA HB2 H 1 1.468 0.01 . 1 . . . A 8 ALA HB2 . 19183 1 55 . 1 1 8 8 ALA HB3 H 1 1.468 0.01 . 1 . . . A 8 ALA HB3 . 19183 1 56 . 1 1 9 9 ASP H H 1 7.953 0.02 . 1 . . . A 9 ASP H . 19183 1 57 . 1 1 9 9 ASP HA H 1 4.531 0.01 . 1 . . . A 9 ASP HA . 19183 1 58 . 1 1 9 9 ASP HB2 H 1 2.660 0.01 . 1 . . . A 9 ASP HB2 . 19183 1 59 . 1 1 9 9 ASP HB3 H 1 2.764 0.01 . 1 . . . A 9 ASP HB3 . 19183 1 60 . 1 1 10 10 DAL H H 1 7.378 0.02 . 1 . . . A 10 DAL H . 19183 1 61 . 1 1 10 10 DAL HA H 1 4.309 0.01 . 1 . . . A 10 DAL HA . 19183 1 62 . 1 1 10 10 DAL HB1 H 1 1.263 0.01 . 1 . . . A 10 DAL MB . 19183 1 63 . 1 1 10 10 DAL HB2 H 1 1.263 0.01 . 1 . . . A 10 DAL MB . 19183 1 64 . 1 1 10 10 DAL HB3 H 1 1.263 0.01 . 1 . . . A 10 DAL MB . 19183 1 65 . 1 1 11 11 GLY H H 1 8.393 0.02 . 1 . . . A 11 GLY H . 19183 1 66 . 1 1 11 11 GLY HA2 H 1 0.309 0.01 . 1 . . . A 11 GLY HA2 . 19183 1 67 . 1 1 11 11 GLY HA3 H 1 3.013 0.01 . 1 . . . A 11 GLY HA3 . 19183 1 68 . 1 1 12 12 TRP H H 1 9.118 0.02 . 1 . . . A 12 TRP H . 19183 1 69 . 1 1 12 12 TRP HA H 1 4.596 0.01 . 1 . . . A 12 TRP HA . 19183 1 70 . 1 1 12 12 TRP HB2 H 1 3.528 0.01 . 1 . . . A 12 TRP HB2 . 19183 1 71 . 1 1 12 12 TRP HB3 H 1 3.182 0.01 . 1 . . . A 12 TRP HB3 . 19183 1 72 . 1 1 12 12 TRP HD1 H 1 7.628 0.01 . 1 . . . A 12 TRP HD1 . 19183 1 73 . 1 1 12 12 TRP HE1 H 1 10.58 0.01 . 1 . . . A 12 TRP HE1 . 19183 1 74 . 1 1 12 12 TRP HE3 H 1 7.924 0.01 . 1 . . . A 12 TRP HE3 . 19183 1 75 . 1 1 12 12 TRP HZ2 H 1 7.620 0.01 . 1 . . . A 12 TRP HZ2 . 19183 1 76 . 1 1 12 12 TRP HZ3 H 1 7.213 0.01 . 1 . . . A 12 TRP HZ3 . 19183 1 77 . 1 1 12 12 TRP HH2 H 1 7.340 0.01 . 1 . . . A 12 TRP HH2 . 19183 1 78 . 1 1 13 13 ALA H H 1 7.806 0.02 . 1 . . . A 13 ALA H . 19183 1 79 . 1 1 13 13 ALA HA H 1 4.351 0.01 . 1 . . . A 13 ALA HA . 19183 1 80 . 1 1 13 13 ALA HB1 H 1 1.482 0.01 . 1 . . . A 13 ALA HB1 . 19183 1 81 . 1 1 13 13 ALA HB2 H 1 1.482 0.01 . 1 . . . A 13 ALA HB2 . 19183 1 82 . 1 1 13 13 ALA HB3 H 1 1.482 0.01 . 1 . . . A 13 ALA HB3 . 19183 1 83 . 1 1 14 14 SER H H 1 8.047 0.02 . 1 . . . A 14 SER H . 19183 1 84 . 1 1 14 14 SER HA H 1 4.080 0.01 . 1 . . . A 14 SER HA . 19183 1 85 . 1 1 14 14 SER HB2 H 1 3.840 0.01 . 2 . . . A 14 SER HB2 . 19183 1 86 . 1 1 14 14 SER HB3 H 1 3.840 0.01 . 2 . . . A 14 SER HB3 . 19183 1 87 . 1 1 15 15 DAL H H 1 7.452 0.02 . 1 . . . A 15 DAL H . 19183 1 88 . 1 1 15 15 DAL HA H 1 4.519 0.01 . 1 . . . A 15 DAL HA . 19183 1 89 . 1 1 15 15 DAL HB1 H 1 1.613 0.01 . 1 . . . A 15 DAL MB . 19183 1 90 . 1 1 15 15 DAL HB2 H 1 1.613 0.01 . 1 . . . A 15 DAL MB . 19183 1 91 . 1 1 15 15 DAL HB3 H 1 1.613 0.01 . 1 . . . A 15 DAL MB . 19183 1 92 . 1 1 16 16 ARG H H 1 8.143 0.02 . 1 . . . A 16 ARG H . 19183 1 93 . 1 1 16 16 ARG HA H 1 5.046 0.01 . 1 . . . A 16 ARG HA . 19183 1 94 . 1 1 16 16 ARG HB2 H 1 1.859 0.01 . 1 . . . A 16 ARG HB2 . 19183 1 95 . 1 1 16 16 ARG HB3 H 1 1.733 0.01 . 1 . . . A 16 ARG HB3 . 19183 1 96 . 1 1 16 16 ARG HG2 H 1 1.729 0.01 . 1 . . . A 16 ARG HG2 . 19183 1 97 . 1 1 16 16 ARG HG3 H 1 1.540 0.01 . 1 . . . A 16 ARG HG3 . 19183 1 98 . 1 1 16 16 ARG HD2 H 1 3.260 0.01 . 1 . . . A 16 ARG HD2 . 19183 1 99 . 1 1 16 16 ARG HD3 H 1 3.156 0.01 . 1 . . . A 16 ARG HD3 . 19183 1 100 . 1 1 16 16 ARG HE H 1 7.651 0.01 . 1 . . . A 16 ARG HE . 19183 1 101 . 1 1 17 17 PRO HA H 1 3.999 0.01 . 1 . . . A 17 PRO HA . 19183 1 102 . 1 1 17 17 PRO HB2 H 1 1.927 0.01 . 1 . . . A 17 PRO HB2 . 19183 1 103 . 1 1 17 17 PRO HB3 H 1 2.379 0.01 . 1 . . . A 17 PRO HB3 . 19183 1 104 . 1 1 17 17 PRO HG2 H 1 2.065 0.01 . 1 . . . A 17 PRO HG2 . 19183 1 105 . 1 1 17 17 PRO HG3 H 1 1.739 0.01 . 1 . . . A 17 PRO HG3 . 19183 1 106 . 1 1 17 17 PRO HD2 H 1 3.622 0.01 . 1 . . . A 17 PRO HD2 . 19183 1 107 . 1 1 17 17 PRO HD3 H 1 3.826 0.01 . 1 . . . A 17 PRO HD3 . 19183 1 108 . 1 1 18 18 PRO HA H 1 2.030 0.01 . 1 . . . A 18 PRO HA . 19183 1 109 . 1 1 18 18 PRO HB2 H 1 1.096 0.01 . 1 . . . A 18 PRO HB2 . 19183 1 110 . 1 1 18 18 PRO HB3 H 1 -0.42 0.01 . 1 . . . A 18 PRO HB3 . 19183 1 111 . 1 1 18 18 PRO HG2 H 1 1.543 0.01 . 1 . . . A 18 PRO HG2 . 19183 1 112 . 1 1 18 18 PRO HG3 H 1 1.247 0.01 . 1 . . . A 18 PRO HG3 . 19183 1 113 . 1 1 18 18 PRO HD2 H 1 3.182 0.01 . 1 . . . A 18 PRO HD2 . 19183 1 114 . 1 1 18 18 PRO HD3 H 1 2.290 0.01 . 1 . . . A 18 PRO HD3 . 19183 1 115 . 1 1 19 19 PRO HA H 1 4.289 0.01 . 1 . . . A 19 PRO HA . 19183 1 116 . 1 1 19 19 PRO HB2 H 1 1.960 0.01 . 1 . . . A 19 PRO HB2 . 19183 1 117 . 1 1 19 19 PRO HB3 H 1 2.167 0.01 . 1 . . . A 19 PRO HB3 . 19183 1 118 . 1 1 19 19 PRO HG2 H 1 1.793 0.01 . 1 . . . A 19 PRO HG2 . 19183 1 119 . 1 1 19 19 PRO HG3 H 1 1.735 0.01 . 1 . . . A 19 PRO HG3 . 19183 1 120 . 1 1 19 19 PRO HD2 H 1 2.863 0.01 . 1 . . . A 19 PRO HD2 . 19183 1 121 . 1 1 19 19 PRO HD3 H 1 3.097 0.01 . 1 . . . A 19 PRO HD3 . 19183 1 122 . 1 1 20 20 SER H H 1 7.938 0.02 . 1 . . . A 20 SER H . 19183 1 123 . 1 1 20 20 SER HA H 1 4.140 0.01 . 1 . . . A 20 SER HA . 19183 1 124 . 1 1 20 20 SER HB2 H 1 3.772 0.01 . 2 . . . A 20 SER HB2 . 19183 1 125 . 1 1 20 20 SER HB3 H 1 3.772 0.01 . 2 . . . A 20 SER HB3 . 19183 1 stop_ save_