################################### # 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 25212 _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 $TSP-d4 _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 TOCSY' . . . 25212 1 3 '2D 1H-1H COSY' . . . 25212 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 ARG HA H 1 4.075 0.002 . . . . . A 1 ARG HA . 25212 1 2 . 1 1 1 1 ARG HB2 H 1 1.924 0.004 . . . . . A 1 ARG HB2 . 25212 1 3 . 1 1 1 1 ARG HB3 H 1 1.924 0.004 . . . . . A 1 ARG HB3 . 25212 1 4 . 1 1 1 1 ARG HG2 H 1 1.669 0.004 . . . . . A 1 ARG HG2 . 25212 1 5 . 1 1 1 1 ARG HG3 H 1 1.669 0.004 . . . . . A 1 ARG HG3 . 25212 1 6 . 1 1 1 1 ARG HD2 H 1 3.196 0.004 . . . . . A 1 ARG HD2 . 25212 1 7 . 1 1 1 1 ARG HD3 H 1 3.196 0.004 . . . . . A 1 ARG HD3 . 25212 1 8 . 1 1 1 1 ARG HE H 1 7.403 0.007 . . . . . A 1 ARG HE . 25212 1 9 . 1 1 2 2 GLY H H 1 8.946 0.005 . . . . . A 2 GLY H . 25212 1 10 . 1 1 2 2 GLY HA2 H 1 3.995 0.005 . . . . . A 2 GLY HA2 . 25212 1 11 . 1 1 2 2 GLY HA3 H 1 3.995 0.005 . . . . . A 2 GLY HA3 . 25212 1 12 . 1 1 3 3 GLY H H 1 8.333 0.006 . . . . . A 3 GLY H . 25212 1 13 . 1 1 3 3 GLY HA2 H 1 3.861 0.004 . . . . . A 3 GLY HA2 . 25212 1 14 . 1 1 3 3 GLY HA3 H 1 3.861 0.004 . . . . . A 3 GLY HA3 . 25212 1 15 . 1 1 4 4 ARG H H 1 8.283 0.008 . . . . . A 4 ARG H . 25212 1 16 . 1 1 4 4 ARG HA H 1 4.380 0.010 . . . . . A 4 ARG HA . 25212 1 17 . 1 1 4 4 ARG HB2 H 1 1.738 0.004 . . . . . A 4 ARG HB2 . 25212 1 18 . 1 1 4 4 ARG HB3 H 1 1.738 0.004 . . . . . A 4 ARG HB3 . 25212 1 19 . 1 1 4 4 ARG HG2 H 1 1.596 0.007 . . . . . A 4 ARG HG2 . 25212 1 20 . 1 1 4 4 ARG HG3 H 1 1.596 0.007 . . . . . A 4 ARG HG3 . 25212 1 21 . 1 1 4 4 ARG HD2 H 1 3.105 0.008 . . . . . A 4 ARG HD2 . 25212 1 22 . 1 1 4 4 ARG HD3 H 1 3.105 0.008 . . . . . A 4 ARG HD3 . 25212 1 23 . 1 1 4 4 ARG HE H 1 7.266 0.006 . . . . . A 4 ARG HE . 25212 1 24 . 1 1 5 5 LEU H H 1 8.486 0.013 . . . . . A 5 LEU H . 25212 1 25 . 1 1 5 5 LEU HA H 1 4.550 0.004 . . . . . A 5 LEU HA . 25212 1 26 . 1 1 5 5 LEU HB2 H 1 1.738 0.005 . . . . . A 5 LEU HB2 . 25212 1 27 . 1 1 5 5 LEU HB3 H 1 1.738 0.005 . . . . . A 5 LEU HB3 . 25212 1 28 . 1 1 5 5 LEU HG H 1 1.579 0.007 . . . . . A 5 LEU HG . 25212 1 29 . 1 1 5 5 LEU HD11 H 1 0.897 0.027 . . . . . A 5 LEU HD11 . 25212 1 30 . 1 1 5 5 LEU HD12 H 1 0.897 0.027 . . . . . A 5 LEU HD12 . 25212 1 31 . 1 1 5 5 LEU HD13 H 1 0.897 0.027 . . . . . A 5 LEU HD13 . 25212 1 32 . 1 1 5 5 LEU HD21 H 1 0.897 0.027 . . . . . A 5 LEU HD21 . 25212 1 33 . 1 1 5 5 LEU HD22 H 1 0.897 0.027 . . . . . A 5 LEU HD22 . 25212 1 34 . 1 1 5 5 LEU HD23 H 1 0.897 0.027 . . . . . A 5 LEU HD23 . 25212 1 35 . 1 1 6 6 CYS H H 1 8.298 0.008 . . . . . A 6 CYS H . 25212 1 36 . 1 1 6 6 CYS HA H 1 5.694 0.017 . . . . . A 6 CYS HA . 25212 1 37 . 1 1 6 6 CYS HB2 H 1 2.853 0.012 . . . . . A 6 CYS HB2 . 25212 1 38 . 1 1 6 6 CYS HB3 H 1 2.661 0.006 . . . . . A 6 CYS HB3 . 25212 1 39 . 1 1 7 7 TYR H H 1 8.184 0.009 . . . . . A 7 TYR H . 25212 1 40 . 1 1 7 7 TYR HA H 1 4.675 0.005 . . . . . A 7 TYR HA . 25212 1 41 . 1 1 7 7 TYR HB2 H 1 2.837 0.010 . . . . . A 7 TYR HB2 . 25212 1 42 . 1 1 7 7 TYR HB3 H 1 2.837 0.010 . . . . . A 7 TYR HB3 . 25212 1 43 . 1 1 7 7 TYR HD1 H 1 7.001 0.004 . . . . . A 7 TYR HD1 . 25212 1 44 . 1 1 7 7 TYR HD2 H 1 7.001 0.004 . . . . . A 7 TYR HD2 . 25212 1 45 . 1 1 7 7 TYR HE1 H 1 6.695 0.005 . . . . . A 7 TYR HE1 . 25212 1 46 . 1 1 7 7 TYR HE2 H 1 6.695 0.005 . . . . . A 7 TYR HE2 . 25212 1 47 . 1 1 8 8 CYS H H 1 9.155 0.006 . . . . . A 8 CYS H . 25212 1 48 . 1 1 8 8 CYS HA H 1 5.695 0.012 . . . . . A 8 CYS HA . 25212 1 49 . 1 1 8 8 CYS HB2 H 1 2.858 0.007 . . . . . A 8 CYS HB2 . 25212 1 50 . 1 1 8 8 CYS HB3 H 1 2.661 0.005 . . . . . A 8 CYS HB3 . 25212 1 51 . 1 1 9 9 ARG H H 1 9.231 0.012 . . . . . A 9 ARG H . 25212 1 52 . 1 1 9 9 ARG HA H 1 4.347 0.006 . . . . . A 9 ARG HA . 25212 1 53 . 1 1 9 9 ARG HB2 H 1 1.845 0.006 . . . . . A 9 ARG HB2 . 25212 1 54 . 1 1 9 9 ARG HB3 H 1 1.845 0.006 . . . . . A 9 ARG HB3 . 25212 1 55 . 1 1 9 9 ARG HG2 H 1 1.609 0.008 . . . . . A 9 ARG HG2 . 25212 1 56 . 1 1 9 9 ARG HG3 H 1 1.609 0.008 . . . . . A 9 ARG HG3 . 25212 1 57 . 1 1 9 9 ARG HD2 H 1 3.300 0.006 . . . . . A 9 ARG HD2 . 25212 1 58 . 1 1 9 9 ARG HD3 H 1 3.300 0.006 . . . . . A 9 ARG HD3 . 25212 1 59 . 1 1 9 9 ARG HE H 1 7.754 0.006 . . . . . A 9 ARG HE . 25212 1 60 . 1 1 10 10 ARG H H 1 9.236 0.007 . . . . . A 10 ARG H . 25212 1 61 . 1 1 10 10 ARG HA H 1 3.774 0.007 . . . . . A 10 ARG HA . 25212 1 62 . 1 1 10 10 ARG HB2 H 1 2.044 0.007 . . . . . A 10 ARG HB2 . 25212 1 63 . 1 1 10 10 ARG HB3 H 1 2.044 0.007 . . . . . A 10 ARG HB3 . 25212 1 64 . 1 1 10 10 ARG HG2 H 1 1.655 0.008 . . . . . A 10 ARG HG2 . 25212 1 65 . 1 1 10 10 ARG HG3 H 1 1.655 0.008 . . . . . A 10 ARG HG3 . 25212 1 66 . 1 1 10 10 ARG HD2 H 1 3.273 0.008 . . . . . A 10 ARG HD2 . 25212 1 67 . 1 1 10 10 ARG HD3 H 1 3.273 0.008 . . . . . A 10 ARG HD3 . 25212 1 68 . 1 1 10 10 ARG HE H 1 7.610 0.003 . . . . . A 10 ARG HE . 25212 1 69 . 1 1 11 11 ARG H H 1 8.125 0.008 . . . . . A 11 ARG H . 25212 1 70 . 1 1 11 11 ARG HA H 1 3.971 0.014 . . . . . A 11 ARG HA . 25212 1 71 . 1 1 11 11 ARG HB2 H 1 2.031 0.007 . . . . . A 11 ARG HB2 . 25212 1 72 . 1 1 11 11 ARG HB3 H 1 1.865 0.008 . . . . . A 11 ARG HB3 . 25212 1 73 . 1 1 11 11 ARG HG2 H 1 1.368 0.009 . . . . . A 11 ARG HG2 . 25212 1 74 . 1 1 11 11 ARG HG3 H 1 1.368 0.009 . . . . . A 11 ARG HG3 . 25212 1 75 . 1 1 11 11 ARG HD2 H 1 3.101 0.009 . . . . . A 11 ARG HD2 . 25212 1 76 . 1 1 11 11 ARG HD3 H 1 3.101 0.009 . . . . . A 11 ARG HD3 . 25212 1 77 . 1 1 11 11 ARG HE H 1 7.257 0.008 . . . . . A 11 ARG HE . 25212 1 78 . 1 1 12 12 PHE H H 1 8.478 0.007 . . . . . A 12 PHE H . 25212 1 79 . 1 1 12 12 PHE HA H 1 3.862 0.007 . . . . . A 12 PHE HA . 25212 1 80 . 1 1 12 12 PHE HB2 H 1 2.946 0.004 . . . . . A 12 PHE HB2 . 25212 1 81 . 1 1 12 12 PHE HB3 H 1 2.675 0.004 . . . . . A 12 PHE HB3 . 25212 1 82 . 1 1 13 13 CYS H H 1 8.807 0.004 . . . . . A 13 CYS H . 25212 1 83 . 1 1 13 13 CYS HA H 1 5.674 0.021 . . . . . A 13 CYS HA . 25212 1 84 . 1 1 13 13 CYS HB2 H 1 2.945 0.014 . . . . . A 13 CYS HB2 . 25212 1 85 . 1 1 13 13 CYS HB3 H 1 2.685 0.006 . . . . . A 13 CYS HB3 . 25212 1 86 . 1 1 14 14 VAL H H 1 8.945 0.006 . . . . . A 14 VAL H . 25212 1 87 . 1 1 14 14 VAL HA H 1 4.380 0.007 . . . . . A 14 VAL HA . 25212 1 88 . 1 1 14 14 VAL HB H 1 2.038 0.008 . . . . . A 14 VAL HB . 25212 1 89 . 1 1 14 14 VAL HG11 H 1 1.006 0.011 . . . . . A 14 VAL HG11 . 25212 1 90 . 1 1 14 14 VAL HG12 H 1 1.006 0.011 . . . . . A 14 VAL HG12 . 25212 1 91 . 1 1 14 14 VAL HG13 H 1 1.006 0.011 . . . . . A 14 VAL HG13 . 25212 1 92 . 1 1 14 14 VAL HG21 H 1 1.006 0.011 . . . . . A 14 VAL HG21 . 25212 1 93 . 1 1 14 14 VAL HG22 H 1 1.006 0.011 . . . . . A 14 VAL HG22 . 25212 1 94 . 1 1 14 14 VAL HG23 H 1 1.006 0.011 . . . . . A 14 VAL HG23 . 25212 1 95 . 1 1 15 15 CYS H H 1 8.858 0.005 . . . . . A 15 CYS H . 25212 1 96 . 1 1 15 15 CYS HA H 1 5.565 0.012 . . . . . A 15 CYS HA . 25212 1 97 . 1 1 15 15 CYS HB2 H 1 2.857 0.007 . . . . . A 15 CYS HB2 . 25212 1 98 . 1 1 15 15 CYS HB3 H 1 2.654 0.006 . . . . . A 15 CYS HB3 . 25212 1 99 . 1 1 16 16 VAL H H 1 8.813 0.009 . . . . . A 16 VAL H . 25212 1 100 . 1 1 16 16 VAL HA H 1 4.338 0.007 . . . . . A 16 VAL HA . 25212 1 101 . 1 1 16 16 VAL HB H 1 2.238 0.005 . . . . . A 16 VAL HB . 25212 1 102 . 1 1 16 16 VAL HG11 H 1 0.952 0.009 . . . . . A 16 VAL HG11 . 25212 1 103 . 1 1 16 16 VAL HG12 H 1 0.952 0.009 . . . . . A 16 VAL HG12 . 25212 1 104 . 1 1 16 16 VAL HG13 H 1 0.952 0.009 . . . . . A 16 VAL HG13 . 25212 1 105 . 1 1 16 16 VAL HG21 H 1 0.952 0.009 . . . . . A 16 VAL HG21 . 25212 1 106 . 1 1 16 16 VAL HG22 H 1 0.952 0.009 . . . . . A 16 VAL HG22 . 25212 1 107 . 1 1 16 16 VAL HG23 H 1 0.952 0.009 . . . . . A 16 VAL HG23 . 25212 1 stop_ save_