################################### # 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_ph44 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ph44 _Assigned_chem_shift_list.Entry_ID 7051 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 $sample_1 isotropic 7051 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 2 2 ASN H H 1 8.916 0 . 1 . . . . 2 ASN H . 7051 1 2 . 1 1 2 2 ASN HA H 1 4.738 0 . 1 . . . . 2 ASN HA . 7051 1 3 . 1 1 2 2 ASN HD21 H 1 7.689 0 . 1 . . . . 2 ASN HD21 . 7051 1 4 . 1 1 2 2 ASN HD22 H 1 7.02 0.001 . 1 . . . . 2 ASN HD22 . 7051 1 5 . 1 1 3 3 PHE H H 1 8.599 0.002 . 1 . . . . 3 PHE H . 7051 1 6 . 1 1 3 3 PHE HA H 1 4.597 0.003 . 1 . . . . 3 PHE HA . 7051 1 7 . 1 1 3 3 PHE HB2 H 1 2.974 0.005 . 2 . . . . 3 PHE HB2 . 7051 1 8 . 1 1 3 3 PHE HB3 H 1 3.176 0.002 . 2 . . . . 3 PHE HB3 . 7051 1 9 . 1 1 3 3 PHE HD1 H 1 7.25 0.006 . 1 . . . . 3 PHE HD1 . 7051 1 10 . 1 1 3 3 PHE HD2 H 1 7.25 0.006 . 1 . . . . 3 PHE HD2 . 7051 1 11 . 1 1 3 3 PHE HE1 H 1 7.33 0.007 . 1 . . . . 3 PHE HE1 . 7051 1 12 . 1 1 3 3 PHE HE2 H 1 7.33 0.007 . 1 . . . . 3 PHE HE2 . 7051 1 13 . 1 1 4 4 ALA H H 1 8.426 0.001 . 1 . . . . 4 ALA H . 7051 1 14 . 1 1 4 4 ALA HA H 1 4.273 0.005 . 1 . . . . 4 ALA HA . 7051 1 15 . 1 1 4 4 ALA HB1 H 1 1.367 0.006 . 1 . . . . 4 ALA HB . 7051 1 16 . 1 1 4 4 ALA HB2 H 1 1.367 0.006 . 1 . . . . 4 ALA HB . 7051 1 17 . 1 1 4 4 ALA HB3 H 1 1.367 0.006 . 1 . . . . 4 ALA HB . 7051 1 18 . 1 1 5 5 ALA H H 1 8.204 0.002 . 1 . . . . 5 ALA H . 7051 1 19 . 1 1 5 5 ALA HA H 1 4.295 0.011 . 1 . . . . 5 ALA HA . 7051 1 20 . 1 1 5 5 ALA HB1 H 1 1.4 0.004 . 1 . . . . 5 ALA HB . 7051 1 21 . 1 1 5 5 ALA HB2 H 1 1.4 0.004 . 1 . . . . 5 ALA HB . 7051 1 22 . 1 1 5 5 ALA HB3 H 1 1.4 0.004 . 1 . . . . 5 ALA HB . 7051 1 23 . 1 1 6 6 GLY H H 1 8.361 0.008 . 1 . . . . 6 GLY H . 7051 1 24 . 1 1 6 6 GLY HA2 H 1 3.963 0.006 . 1 . . . . 6 GLY HA2 . 7051 1 25 . 1 1 6 6 GLY HA3 H 1 3.963 0.006 . 1 . . . . 6 GLY HA3 . 7051 1 26 . 1 1 7 7 CYS H H 1 8.475 0.004 . 1 . . . . 7 CYS H . 7051 1 27 . 1 1 7 7 CYS HA H 1 4.793 0.004 . 1 . . . . 7 CYS HA . 7051 1 28 . 1 1 7 7 CYS HB2 H 1 2.602 0.004 . 2 . . . . 7 CYS HB2 . 7051 1 29 . 1 1 7 7 CYS HB3 H 1 3.081 0.003 . 2 . . . . 7 CYS HB3 . 7051 1 30 . 1 1 8 8 ALA H H 1 8.662 0.004 . 1 . . . . 8 ALA H . 7051 1 31 . 1 1 8 8 ALA HA H 1 4.269 0.008 . 1 . . . . 8 ALA HA . 7051 1 32 . 1 1 8 8 ALA HB1 H 1 1.248 0.007 . 1 . . . . 8 ALA HB . 7051 1 33 . 1 1 8 8 ALA HB2 H 1 1.248 0.007 . 1 . . . . 8 ALA HB . 7051 1 34 . 1 1 8 8 ALA HB3 H 1 1.248 0.007 . 1 . . . . 8 ALA HB . 7051 1 35 . 1 1 9 9 THR H H 1 8.354 0.004 . 1 . . . . 9 THR H . 7051 1 36 . 1 1 9 9 THR HA H 1 4.071 0.008 . 1 . . . . 9 THR HA . 7051 1 37 . 1 1 9 9 THR HG21 H 1 1.29 0.002 . 1 . . . . 9 THR HG2 . 7051 1 38 . 1 1 9 9 THR HG22 H 1 1.29 0.002 . 1 . . . . 9 THR HG2 . 7051 1 39 . 1 1 9 9 THR HG23 H 1 1.29 0.002 . 1 . . . . 9 THR HG2 . 7051 1 40 . 1 1 10 10 GLY H H 1 9.14 0.001 . 1 . . . . 10 GLY H . 7051 1 41 . 1 1 10 10 GLY HA2 H 1 3.627 0.003 . 2 . . . . 10 GLY HA2 . 7051 1 42 . 1 1 10 10 GLY HA3 H 1 4.291 0.002 . 2 . . . . 10 GLY HA3 . 7051 1 43 . 1 1 11 11 TYR H H 1 8.428 0.003 . 1 . . . . 11 TYR H . 7051 1 44 . 1 1 11 11 TYR HA H 1 5.084 0.002 . 1 . . . . 11 TYR HA . 7051 1 45 . 1 1 11 11 TYR HB2 H 1 3.389 0.002 . 2 . . . . 11 TYR HB2 . 7051 1 46 . 1 1 11 11 TYR HB3 H 1 2.428 0.003 . 2 . . . . 11 TYR HB3 . 7051 1 47 . 1 1 11 11 TYR HD1 H 1 6.727 0.002 . 1 . . . . 11 TYR HD1 . 7051 1 48 . 1 1 11 11 TYR HD2 H 1 6.727 0.002 . 1 . . . . 11 TYR HD2 . 7051 1 49 . 1 1 11 11 TYR HE1 H 1 6.816 0.002 . 1 . . . . 11 TYR HE1 . 7051 1 50 . 1 1 11 11 TYR HE2 H 1 6.816 0.002 . 1 . . . . 11 TYR HE2 . 7051 1 51 . 1 1 12 12 GLN H H 1 9.289 0.003 . 1 . . . . 12 GLN H . 7051 1 52 . 1 1 12 12 GLN HA H 1 4.689 0.005 . 1 . . . . 12 GLN HA . 7051 1 53 . 1 1 12 12 GLN HB2 H 1 1.929 0.004 . 1 . . . . 12 GLN HB2 . 7051 1 54 . 1 1 12 12 GLN HB3 H 1 1.929 0.004 . 1 . . . . 12 GLN HB3 . 7051 1 55 . 1 1 12 12 GLN HG2 H 1 2.222 0.004 . 1 . . . . 12 GLN HG2 . 7051 1 56 . 1 1 12 12 GLN HG3 H 1 2.222 0.004 . 1 . . . . 12 GLN HG3 . 7051 1 57 . 1 1 12 12 GLN HE21 H 1 7.517 0.003 . 1 . . . . 12 GLN HE21 . 7051 1 58 . 1 1 12 12 GLN HE22 H 1 6.935 0.001 . 1 . . . . 12 GLN HE22 . 7051 1 59 . 1 1 13 13 ARG H H 1 8.849 0.002 . 1 . . . . 13 ARG H . 7051 1 60 . 1 1 13 13 ARG HA H 1 5 0.002 . 1 . . . . 13 ARG HA . 7051 1 61 . 1 1 13 13 ARG HB2 H 1 1.802 0.005 . 1 . . . . 13 ARG HB2 . 7051 1 62 . 1 1 13 13 ARG HB3 H 1 1.802 0.005 . 1 . . . . 13 ARG HB3 . 7051 1 63 . 1 1 13 13 ARG HG2 H 1 1.624 0.005 . 1 . . . . 13 ARG HG2 . 7051 1 64 . 1 1 13 13 ARG HG3 H 1 1.624 0.005 . 1 . . . . 13 ARG HG3 . 7051 1 65 . 1 1 13 13 ARG HD2 H 1 3.052 0.005 . 1 . . . . 13 ARG HD2 . 7051 1 66 . 1 1 13 13 ARG HD3 H 1 3.052 0.005 . 1 . . . . 13 ARG HD3 . 7051 1 67 . 1 1 13 13 ARG HE H 1 7.112 0.001 . 1 . . . . 13 ARG HE . 7051 1 68 . 1 1 13 13 ARG HH11 H 1 6.723 0.005 . 1 . . . . 13 ARG HH11 . 7051 1 69 . 1 1 13 13 ARG HH12 H 1 6.723 0.005 . 1 . . . . 13 ARG HH12 . 7051 1 70 . 1 1 13 13 ARG HH21 H 1 6.471 0.011 . 1 . . . . 13 ARG HH21 . 7051 1 71 . 1 1 13 13 ARG HH22 H 1 6.471 0.011 . 1 . . . . 13 ARG HH22 . 7051 1 72 . 1 1 14 14 THR H H 1 9.02 0.003 . 1 . . . . 14 THR H . 7051 1 73 . 1 1 14 14 THR HA H 1 4.638 0.008 . 1 . . . . 14 THR HA . 7051 1 74 . 1 1 14 14 THR HG21 H 1 1.243 0.002 . 1 . . . . 14 THR HG2 . 7051 1 75 . 1 1 14 14 THR HG22 H 1 1.243 0.002 . 1 . . . . 14 THR HG2 . 7051 1 76 . 1 1 14 14 THR HG23 H 1 1.243 0.002 . 1 . . . . 14 THR HG2 . 7051 1 77 . 1 1 15 15 ALA H H 1 9.016 0.001 . 1 . . . . 15 ALA H . 7051 1 78 . 1 1 15 15 ALA HA H 1 4.139 0.002 . 1 . . . . 15 ALA HA . 7051 1 79 . 1 1 15 15 ALA HB1 H 1 1.489 0.002 . 1 . . . . 15 ALA HB . 7051 1 80 . 1 1 15 15 ALA HB2 H 1 1.489 0.002 . 1 . . . . 15 ALA HB . 7051 1 81 . 1 1 15 15 ALA HB3 H 1 1.489 0.002 . 1 . . . . 15 ALA HB . 7051 1 82 . 1 1 16 16 ASP H H 1 8.13 0.003 . 1 . . . . 16 ASP H . 7051 1 83 . 1 1 16 16 ASP HA H 1 4.607 0.011 . 1 . . . . 16 ASP HA . 7051 1 84 . 1 1 16 16 ASP HB2 H 1 2.642 0.002 . 2 . . . . 16 ASP HB2 . 7051 1 85 . 1 1 16 16 ASP HB3 H 1 2.994 0.005 . 2 . . . . 16 ASP HB3 . 7051 1 86 . 1 1 17 17 GLY H H 1 8.145 0.003 . 1 . . . . 17 GLY H . 7051 1 87 . 1 1 17 17 GLY HA2 H 1 4.21 0.013 . 2 . . . . 17 GLY HA2 . 7051 1 88 . 1 1 17 17 GLY HA3 H 1 3.601 0.003 . 2 . . . . 17 GLY HA3 . 7051 1 89 . 1 1 18 18 ARG H H 1 7.71 0.002 . 1 . . . . 18 ARG H . 7051 1 90 . 1 1 18 18 ARG HA H 1 4.476 0.003 . 1 . . . . 18 ARG HA . 7051 1 91 . 1 1 18 18 ARG HB2 H 1 1.823 0.003 . 1 . . . . 18 ARG HB2 . 7051 1 92 . 1 1 18 18 ARG HB3 H 1 1.823 0.003 . 1 . . . . 18 ARG HB3 . 7051 1 93 . 1 1 18 18 ARG HG2 H 1 1.524 0.004 . 1 . . . . 18 ARG HG2 . 7051 1 94 . 1 1 18 18 ARG HG3 H 1 1.524 0.004 . 1 . . . . 18 ARG HG3 . 7051 1 95 . 1 1 18 18 ARG HD2 H 1 3.174 0.003 . 1 . . . . 18 ARG HD2 . 7051 1 96 . 1 1 18 18 ARG HD3 H 1 3.174 0.003 . 1 . . . . 18 ARG HD3 . 7051 1 97 . 1 1 18 18 ARG HE H 1 7.492 0.011 . 1 . . . . 18 ARG HE . 7051 1 98 . 1 1 18 18 ARG HH11 H 1 6.615 0.01 . 1 . . . . 18 ARG HH11 . 7051 1 99 . 1 1 18 18 ARG HH12 H 1 6.615 0.01 . 1 . . . . 18 ARG HH12 . 7051 1 100 . 1 1 18 18 ARG HH21 H 1 6.916 0.011 . 1 . . . . 18 ARG HH21 . 7051 1 101 . 1 1 18 18 ARG HH22 H 1 6.916 0.011 . 1 . . . . 18 ARG HH22 . 7051 1 102 . 1 1 19 19 CYS H H 1 8.699 0.002 . 1 . . . . 19 CYS H . 7051 1 103 . 1 1 19 19 CYS HA H 1 5.257 0.001 . 1 . . . . 19 CYS HA . 7051 1 104 . 1 1 19 19 CYS HB2 H 1 2.792 0.009 . 1 . . . . 19 CYS HB2 . 7051 1 105 . 1 1 19 19 CYS HB3 H 1 2.792 0.009 . 1 . . . . 19 CYS HB3 . 7051 1 106 . 1 1 20 20 LYS H H 1 9.375 0.003 . 1 . . . . 20 LYS H . 7051 1 107 . 1 1 20 20 LYS HA H 1 5.083 0.002 . 1 . . . . 20 LYS HA . 7051 1 108 . 1 1 20 20 LYS HB2 H 1 1.799 0.032 . 1 . . . . 20 LYS HB2 . 7051 1 109 . 1 1 20 20 LYS HB3 H 1 1.799 0.032 . 1 . . . . 20 LYS HB3 . 7051 1 110 . 1 1 20 20 LYS HG2 H 1 1.439 0.006 . 1 . . . . 20 LYS HG2 . 7051 1 111 . 1 1 20 20 LYS HG3 H 1 1.439 0.006 . 1 . . . . 20 LYS HG3 . 7051 1 112 . 1 1 20 20 LYS HD2 H 1 1.679 0.004 . 1 . . . . 20 LYS HD2 . 7051 1 113 . 1 1 20 20 LYS HD3 H 1 1.679 0.004 . 1 . . . . 20 LYS HD3 . 7051 1 114 . 1 1 20 20 LYS HE2 H 1 2.959 0.006 . 1 . . . . 20 LYS HE2 . 7051 1 115 . 1 1 20 20 LYS HE3 H 1 2.959 0.006 . 1 . . . . 20 LYS HE3 . 7051 1 116 . 1 1 21 21 PRO HA H 1 3.903 0.006 . 1 . . . . 21 PRO HA . 7051 1 117 . 1 1 21 21 PRO HB2 H 1 1.523 0.006 . 2 . . . . 21 PRO HB2 . 7051 1 118 . 1 1 21 21 PRO HB3 H 1 1.635 0.007 . 2 . . . . 21 PRO HB3 . 7051 1 119 . 1 1 21 21 PRO HG2 H 1 1.82 0.002 . 2 . . . . 21 PRO HG2 . 7051 1 120 . 1 1 21 21 PRO HG3 H 1 2.009 0.005 . 2 . . . . 21 PRO HG3 . 7051 1 121 . 1 1 21 21 PRO HD2 H 1 3.848 0.006 . 2 . . . . 21 PRO HD2 . 7051 1 122 . 1 1 21 21 PRO HD3 H 1 3.704 0.003 . 2 . . . . 21 PRO HD3 . 7051 1 123 . 1 1 22 22 THR H H 1 8.169 0.008 . 1 . . . . 22 THR H . 7051 1 124 . 1 1 22 22 THR HA H 1 4.066 0.012 . 1 . . . . 22 THR HA . 7051 1 125 . 1 1 22 22 THR HB H 1 4.022 0.001 . 1 . . . . 22 THR HB . 7051 1 126 . 1 1 22 22 THR HG21 H 1 0.971 0.002 . 1 . . . . 22 THR HG2 . 7051 1 127 . 1 1 22 22 THR HG22 H 1 0.971 0.002 . 1 . . . . 22 THR HG2 . 7051 1 128 . 1 1 22 22 THR HG23 H 1 0.971 0.002 . 1 . . . . 22 THR HG2 . 7051 1 129 . 1 1 23 23 PHE H H 1 7.465 0.002 . 1 . . . . 23 PHE H . 7051 1 130 . 1 1 23 23 PHE HA H 1 4.434 0.004 . 1 . . . . 23 PHE HA . 7051 1 131 . 1 1 23 23 PHE HB2 H 1 3.018 0.007 . 1 . . . . 23 PHE HB2 . 7051 1 132 . 1 1 23 23 PHE HB3 H 1 3.018 0.007 . 1 . . . . 23 PHE HB3 . 7051 1 133 . 1 1 23 23 PHE HD1 H 1 7.197 0.005 . 1 . . . . 23 PHE HD1 . 7051 1 134 . 1 1 23 23 PHE HD2 H 1 7.197 0.005 . 1 . . . . 23 PHE HD2 . 7051 1 135 . 1 1 23 23 PHE HE1 H 1 7.253 0.005 . 1 . . . . 23 PHE HE1 . 7051 1 136 . 1 1 23 23 PHE HE2 H 1 7.253 0.005 . 1 . . . . 23 PHE HE2 . 7051 1 stop_ save_