################################### # 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 19823 _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 DQF-COSY' . . . 19823 1 2 '2D 1H-1H TOCSY' . . . 19823 1 3 '2D 1H-1H NOESY' . . . 19823 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 SER HA H 1 4.581 0.005 . 1 . . . A 1 SER HA . 19823 1 2 . 1 1 1 1 SER HB2 H 1 3.995 0.001 . 2 . . . A 1 SER HB2 . 19823 1 3 . 1 1 1 1 SER HB3 H 1 4.191 0.005 . 2 . . . A 1 SER HB3 . 19823 1 4 . 1 1 1 1 SER H H 1 7.074 0.003 . 1 . . . A 1 SER H1 . 19823 1 5 . 1 1 2 2 ILE H H 1 9.084 0.006 . 1 . . . A 2 ILE H . 19823 1 6 . 1 1 2 2 ILE HA H 1 4.891 0.001 . 1 . . . A 2 ILE HA . 19823 1 7 . 1 1 2 2 ILE HB H 1 2.508 0.001 . 1 . . . A 2 ILE HB . 19823 1 8 . 1 1 2 2 ILE HG12 H 1 1.339 0.007 . 2 . . . A 2 ILE HG12 . 19823 1 9 . 1 1 2 2 ILE HG13 H 1 1.478 0.009 . 2 . . . A 2 ILE HG13 . 19823 1 10 . 1 1 2 2 ILE HG21 H 1 1.163 0.003 . 2 . . . A 2 ILE HG21 . 19823 1 11 . 1 1 2 2 ILE HG22 H 1 1.163 0.003 . 2 . . . A 2 ILE HG22 . 19823 1 12 . 1 1 2 2 ILE HG23 H 1 1.163 0.003 . 2 . . . A 2 ILE HG23 . 19823 1 13 . 1 1 2 2 ILE HD11 H 1 1.156 0.004 . 2 . . . A 2 ILE HD11 . 19823 1 14 . 1 1 2 2 ILE HD12 H 1 1.156 0.004 . 2 . . . A 2 ILE HD12 . 19823 1 15 . 1 1 2 2 ILE HD13 H 1 1.156 0.004 . 2 . . . A 2 ILE HD13 . 19823 1 16 . 1 1 3 3 GLY H H 1 8.699 0.003 . 1 . . . A 3 GLY H . 19823 1 17 . 1 1 3 3 GLY HA2 H 1 4.524 0.002 . 2 . . . A 3 GLY HA2 . 19823 1 18 . 1 1 3 3 GLY HA3 H 1 3.660 0.005 . 2 . . . A 3 GLY HA3 . 19823 1 19 . 1 1 4 4 ASP H H 1 8.972 0.003 . 1 . . . A 4 ASP H . 19823 1 20 . 1 1 4 4 ASP HA H 1 5.150 0.004 . 1 . . . A 4 ASP HA . 19823 1 21 . 1 1 4 4 ASP HB2 H 1 3.077 0.004 . 2 . . . A 4 ASP HB2 . 19823 1 22 . 1 1 4 4 ASP HB3 H 1 3.077 0.004 . 2 . . . A 4 ASP HB3 . 19823 1 23 . 1 1 5 5 SER H H 1 7.597 0.003 . 1 . . . A 5 SER H . 19823 1 24 . 1 1 5 5 SER HA H 1 3.235 0.004 . 1 . . . A 5 SER HA . 19823 1 25 . 1 1 5 5 SER HB2 H 1 3.818 0.002 . 2 . . . A 5 SER HB2 . 19823 1 26 . 1 1 5 5 SER HB3 H 1 3.818 0.002 . 2 . . . A 5 SER HB3 . 19823 1 27 . 1 1 6 6 GLY H H 1 8.185 0.003 . 1 . . . A 6 GLY H . 19823 1 28 . 1 1 6 6 GLY HA2 H 1 4.651 0.000 . 2 . . . A 6 GLY HA2 . 19823 1 29 . 1 1 6 6 GLY HA3 H 1 3.699 0.004 . 2 . . . A 6 GLY HA3 . 19823 1 30 . 1 1 7 7 LEU H H 1 9.402 0.004 . 1 . . . A 7 LEU H . 19823 1 31 . 1 1 7 7 LEU HA H 1 4.838 0.001 . 1 . . . A 7 LEU HA . 19823 1 32 . 1 1 7 7 LEU HB2 H 1 2.086 0.003 . 2 . . . A 7 LEU HB2 . 19823 1 33 . 1 1 7 7 LEU HB3 H 1 2.086 0.003 . 2 . . . A 7 LEU HB3 . 19823 1 34 . 1 1 7 7 LEU HG H 1 2.043 0.000 . 1 . . . A 7 LEU HG . 19823 1 35 . 1 1 7 7 LEU HD11 H 1 1.245 0.000 . 1 . . . A 7 LEU HD11 . 19823 1 36 . 1 1 7 7 LEU HD12 H 1 1.245 0.000 . 1 . . . A 7 LEU HD12 . 19823 1 37 . 1 1 7 7 LEU HD13 H 1 1.245 0.000 . 1 . . . A 7 LEU HD13 . 19823 1 38 . 1 1 7 7 LEU HD21 H 1 1.176 0.000 . 1 . . . A 7 LEU HD21 . 19823 1 39 . 1 1 7 7 LEU HD22 H 1 1.176 0.000 . 1 . . . A 7 LEU HD22 . 19823 1 40 . 1 1 7 7 LEU HD23 H 1 1.176 0.000 . 1 . . . A 7 LEU HD23 . 19823 1 41 . 1 1 8 8 ARG H H 1 8.869 0.003 . 1 . . . A 8 ARG H . 19823 1 42 . 1 1 8 8 ARG HA H 1 4.003 0.001 . 1 . . . A 8 ARG HA . 19823 1 43 . 1 1 8 8 ARG HB2 H 1 1.731 0.005 . 2 . . . A 8 ARG HB2 . 19823 1 44 . 1 1 8 8 ARG HB3 H 1 1.866 0.005 . 2 . . . A 8 ARG HB3 . 19823 1 45 . 1 1 8 8 ARG HG2 H 1 1.522 0.003 . 2 . . . A 8 ARG HG2 . 19823 1 46 . 1 1 8 8 ARG HG3 H 1 1.702 0.007 . 2 . . . A 8 ARG HG3 . 19823 1 47 . 1 1 8 8 ARG HD2 H 1 3.142 0.008 . 2 . . . A 8 ARG HD2 . 19823 1 48 . 1 1 8 8 ARG HD3 H 1 3.174 0.000 . 2 . . . A 8 ARG HD3 . 19823 1 49 . 1 1 8 8 ARG HE H 1 7.136 0.005 . 1 . . . A 8 ARG HE . 19823 1 50 . 1 1 9 9 GLU H H 1 7.985 0.002 . 1 . . . A 9 GLU H . 19823 1 51 . 1 1 9 9 GLU HA H 1 3.382 0.003 . 1 . . . A 9 GLU HA . 19823 1 52 . 1 1 9 9 GLU HB2 H 1 1.324 0.004 . 2 . . . A 9 GLU HB2 . 19823 1 53 . 1 1 9 9 GLU HB3 H 1 1.499 0.005 . 2 . . . A 9 GLU HB3 . 19823 1 54 . 1 1 9 9 GLU HG2 H 1 1.228 0.004 . 2 . . . A 9 GLU HG2 . 19823 1 55 . 1 1 9 9 GLU HG3 H 1 1.228 0.004 . 2 . . . A 9 GLU HG3 . 19823 1 56 . 1 1 10 10 SER H H 1 7.851 0.004 . 1 . . . A 10 SER H . 19823 1 57 . 1 1 10 10 SER HA H 1 4.685 0.001 . 1 . . . A 10 SER HA . 19823 1 58 . 1 1 10 10 SER HB2 H 1 4.198 0.003 . 2 . . . A 10 SER HB2 . 19823 1 59 . 1 1 10 10 SER HB3 H 1 4.010 0.002 . 2 . . . A 10 SER HB3 . 19823 1 60 . 1 1 11 11 MET H H 1 8.899 0.003 . 1 . . . A 11 MET H . 19823 1 61 . 1 1 11 11 MET HA H 1 4.569 0.002 . 1 . . . A 11 MET HA . 19823 1 62 . 1 1 11 11 MET HB2 H 1 2.301 0.008 . 2 . . . A 11 MET HB2 . 19823 1 63 . 1 1 11 11 MET HB3 H 1 2.301 0.008 . 2 . . . A 11 MET HB3 . 19823 1 64 . 1 1 11 11 MET HG2 H 1 2.763 0.004 . 2 . . . A 11 MET HG2 . 19823 1 65 . 1 1 11 11 MET HG3 H 1 2.888 0.000 . 2 . . . A 11 MET HG3 . 19823 1 66 . 1 1 12 12 SER H H 1 8.304 0.002 . 1 . . . A 12 SER H . 19823 1 67 . 1 1 12 12 SER HA H 1 4.724 0.000 . 1 . . . A 12 SER HA . 19823 1 68 . 1 1 12 12 SER HB2 H 1 3.979 0.000 . 2 . . . A 12 SER HB2 . 19823 1 69 . 1 1 12 12 SER HB3 H 1 4.074 0.000 . 2 . . . A 12 SER HB3 . 19823 1 70 . 1 1 13 13 SER H H 1 7.669 0.002 . 1 . . . A 13 SER H . 19823 1 71 . 1 1 13 13 SER HA H 1 4.660 0.010 . 1 . . . A 13 SER HA . 19823 1 72 . 1 1 13 13 SER HB2 H 1 4.007 0.002 . 2 . . . A 13 SER HB2 . 19823 1 73 . 1 1 13 13 SER HB3 H 1 3.870 0.005 . 2 . . . A 13 SER HB3 . 19823 1 74 . 1 1 14 14 GLN H H 1 8.919 0.003 . 1 . . . A 14 GLN H . 19823 1 75 . 1 1 14 14 GLN HA H 1 4.486 0.000 . 1 . . . A 14 GLN HA . 19823 1 76 . 1 1 14 14 GLN HB2 H 1 2.037 0.007 . 2 . . . A 14 GLN HB2 . 19823 1 77 . 1 1 14 14 GLN HB3 H 1 2.037 0.007 . 2 . . . A 14 GLN HB3 . 19823 1 78 . 1 1 14 14 GLN HG2 H 1 2.496 0.005 . 2 . . . A 14 GLN HG2 . 19823 1 79 . 1 1 14 14 GLN HG3 H 1 2.496 0.005 . 2 . . . A 14 GLN HG3 . 19823 1 80 . 1 1 14 14 GLN HE21 H 1 6.994 0.002 . 2 . . . A 14 GLN HE21 . 19823 1 81 . 1 1 14 14 GLN HE22 H 1 7.652 0.001 . 2 . . . A 14 GLN HE22 . 19823 1 82 . 1 1 15 15 THR H H 1 7.464 0.004 . 1 . . . A 15 THR H . 19823 1 83 . 1 1 15 15 THR HA H 1 4.646 0.003 . 1 . . . A 15 THR HA . 19823 1 84 . 1 1 15 15 THR HB H 1 4.207 0.004 . 1 . . . A 15 THR HB . 19823 1 85 . 1 1 15 15 THR HG21 H 1 1.217 0.003 . 1 . . . A 15 THR HG21 . 19823 1 86 . 1 1 15 15 THR HG22 H 1 1.217 0.003 . 1 . . . A 15 THR HG22 . 19823 1 87 . 1 1 15 15 THR HG23 H 1 1.217 0.003 . 1 . . . A 15 THR HG23 . 19823 1 88 . 1 1 16 16 TYR H H 1 8.053 0.003 . 1 . . . A 16 TYR H . 19823 1 89 . 1 1 16 16 TYR HA H 1 5.135 0.002 . 1 . . . A 16 TYR HA . 19823 1 90 . 1 1 16 16 TYR HB2 H 1 2.163 0.005 . 2 . . . A 16 TYR HB2 . 19823 1 91 . 1 1 16 16 TYR HB3 H 1 3.031 0.005 . 2 . . . A 16 TYR HB3 . 19823 1 92 . 1 1 16 16 TYR HD1 H 1 6.785 0.003 . 2 . . . A 16 TYR HD1 . 19823 1 93 . 1 1 16 16 TYR HD2 H 1 6.785 0.003 . 2 . . . A 16 TYR HD2 . 19823 1 94 . 1 1 17 17 TRP H H 1 9.348 0.003 . 1 . . . A 17 TRP H . 19823 1 95 . 1 1 17 17 TRP HA H 1 5.487 0.003 . 1 . . . A 17 TRP HA . 19823 1 96 . 1 1 17 17 TRP HB2 H 1 3.289 0.003 . 2 . . . A 17 TRP HB2 . 19823 1 97 . 1 1 17 17 TRP HB3 H 1 3.730 0.002 . 2 . . . A 17 TRP HB3 . 19823 1 98 . 1 1 17 17 TRP HD1 H 1 7.171 0.003 . 1 . . . A 17 TRP HD1 . 19823 1 99 . 1 1 17 17 TRP HE1 H 1 10.40 0.003 . 1 . . . A 17 TRP HE1 . 19823 1 100 . 1 1 17 17 TRP HE3 H 1 7.938 0.004 . 1 . . . A 17 TRP HE3 . 19823 1 101 . 1 1 17 17 TRP HZ2 H 1 7.777 0.003 . 1 . . . A 17 TRP HZ2 . 19823 1 102 . 1 1 17 17 TRP HZ3 H 1 7.275 0.004 . 1 . . . A 17 TRP HZ3 . 19823 1 103 . 1 1 17 17 TRP HH2 H 1 7.434 0.000 . 1 . . . A 17 TRP HH2 . 19823 1 104 . 1 1 18 18 PRO HA H 1 4.774 0.001 . 1 . . . A 18 PRO HA . 19823 1 105 . 1 1 18 18 PRO HB2 H 1 2.358 0.004 . 2 . . . A 18 PRO HB2 . 19823 1 106 . 1 1 18 18 PRO HB3 H 1 2.516 0.000 . 2 . . . A 18 PRO HB3 . 19823 1 107 . 1 1 18 18 PRO HG2 H 1 2.270 0.000 . 2 . . . A 18 PRO HG2 . 19823 1 108 . 1 1 18 18 PRO HG3 H 1 2.458 0.002 . 2 . . . A 18 PRO HG3 . 19823 1 109 . 1 1 18 18 PRO HD2 H 1 4.348 0.004 . 2 . . . A 18 PRO HD2 . 19823 1 110 . 1 1 18 18 PRO HD3 H 1 4.474 0.003 . 2 . . . A 18 PRO HD3 . 19823 1 stop_ save_