################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6951 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 6951 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 PHE HA H 1 4.561 0.003 . 1 . . . . . . . . 6951 1 2 . 1 1 1 1 PHE HB2 H 1 3.295 0.003 . 2 . . . . . . . . 6951 1 3 . 1 1 1 1 PHE HB3 H 1 3.062 0.0003 . 2 . . . . . . . . 6951 1 4 . 1 1 1 1 PHE HD1 H 1 7.329 0.001 . 3 . . . . . . . . 6951 1 5 . 1 1 2 2 PRO HA H 1 4.487 0.006 . 1 . . . . . . . . 6951 1 6 . 1 1 2 2 PRO HB2 H 1 2.293 0.006 . 2 . . . . . . . . 6951 1 7 . 1 1 2 2 PRO HB3 H 1 1.869 0.002 . 2 . . . . . . . . 6951 1 8 . 1 1 2 2 PRO HG2 H 1 1.994 0.006 . 2 . . . . . . . . 6951 1 9 . 1 1 2 2 PRO HD2 H 1 3.773 0.001 . 2 . . . . . . . . 6951 1 10 . 1 1 2 2 PRO HD3 H 1 3.444 0.005 . 2 . . . . . . . . 6951 1 11 . 1 1 3 3 ARG H H 1 8.579 0.001 . 1 . . . . . . . . 6951 1 12 . 1 1 3 3 ARG HA H 1 4.608 0.004 . 1 . . . . . . . . 6951 1 13 . 1 1 3 3 ARG HB2 H 1 1.824 0.005 . 2 . . . . . . . . 6951 1 14 . 1 1 3 3 ARG HB3 H 1 1.760 0.004 . 2 . . . . . . . . 6951 1 15 . 1 1 3 3 ARG HG2 H 1 1.681 0.002 . 2 . . . . . . . . 6951 1 16 . 1 1 3 3 ARG HD2 H 1 3.185 0.003 . 2 . . . . . . . . 6951 1 17 . 1 1 4 4 PRO HA H 1 4.400 0.004 . 1 . . . . . . . . 6951 1 18 . 1 1 4 4 PRO HB2 H 1 2.402 0.006 . 2 . . . . . . . . 6951 1 19 . 1 1 4 4 PRO HG2 H 1 1.998 0.008 . 2 . . . . . . . . 6951 1 20 . 1 1 4 4 PRO HD2 H 1 3.986 0.002 . 2 . . . . . . . . 6951 1 21 . 1 1 4 4 PRO HD3 H 1 3.654 0.002 . 2 . . . . . . . . 6951 1 22 . 1 1 5 5 ARG H H 1 8.652 0.001 . 1 . . . . . . . . 6951 1 23 . 1 1 5 5 ARG HA H 1 4.090 0.003 . 1 . . . . . . . . 6951 1 24 . 1 1 5 5 ARG HB2 H 1 1.861 0.003 . 2 . . . . . . . . 6951 1 25 . 1 1 5 5 ARG HB3 H 1 1.725 0.001 . 2 . . . . . . . . 6951 1 26 . 1 1 5 5 ARG HG2 H 1 1.640 0.001 . 2 . . . . . . . . 6951 1 27 . 1 1 6 6 ILE H H 1 8.290 0.001 . 1 . . . . . . . . 6951 1 28 . 1 1 6 6 ILE HA H 1 4.083 0.002 . 1 . . . . . . . . 6951 1 29 . 1 1 6 6 ILE HB H 1 1.859 0.007 . 1 . . . . . . . . 6951 1 30 . 1 1 6 6 ILE HG21 H 1 0.722 0.003 . 1 . . . . . . . . 6951 1 31 . 1 1 6 6 ILE HG22 H 1 0.722 0.003 . 1 . . . . . . . . 6951 1 32 . 1 1 6 6 ILE HG23 H 1 0.722 0.003 . 1 . . . . . . . . 6951 1 33 . 1 1 6 6 ILE HG12 H 1 1.135 0.002 . 2 . . . . . . . . 6951 1 34 . 1 1 6 6 ILE HD11 H 1 0.759 0.001 . 1 . . . . . . . . 6951 1 35 . 1 1 6 6 ILE HD12 H 1 0.759 0.001 . 1 . . . . . . . . 6951 1 36 . 1 1 6 6 ILE HD13 H 1 0.759 0.001 . 1 . . . . . . . . 6951 1 37 . 1 1 7 7 CYS H H 1 7.960 0.001 . 1 . . . . . . . . 6951 1 38 . 1 1 7 7 CYS HA H 1 4.462 0.005 . 1 . . . . . . . . 6951 1 39 . 1 1 7 7 CYS HB2 H 1 3.099 0.005 . 2 . . . . . . . . 6951 1 40 . 1 1 7 7 CYS HB3 H 1 2.840 0.004 . 2 . . . . . . . . 6951 1 41 . 1 1 8 8 ASN H H 1 8.161 0.003 . 1 . . . . . . . . 6951 1 42 . 1 1 8 8 ASN HA H 1 4.361 0.003 . 1 . . . . . . . . 6951 1 43 . 1 1 8 8 ASN HB2 H 1 2.878 0.008 . 2 . . . . . . . . 6951 1 44 . 1 1 8 8 ASN HB3 H 1 2.827 0.004 . 2 . . . . . . . . 6951 1 45 . 1 1 8 8 ASN HD21 H 1 7.720 0.001 . 2 . . . . . . . . 6951 1 46 . 1 1 9 9 LEU H H 1 7.660 0.003 . 1 . . . . . . . . 6951 1 47 . 1 1 9 9 LEU HA H 1 4.162 0.001 . 1 . . . . . . . . 6951 1 48 . 1 1 9 9 LEU HB2 H 1 1.730 0.003 . 2 . . . . . . . . 6951 1 49 . 1 1 9 9 LEU HG H 1 1.613 0.006 . 1 . . . . . . . . 6951 1 50 . 1 1 9 9 LEU HD11 H 1 0.890 0.004 . 2 . . . . . . . . 6951 1 51 . 1 1 9 9 LEU HD12 H 1 0.890 0.004 . 2 . . . . . . . . 6951 1 52 . 1 1 9 9 LEU HD13 H 1 0.890 0.004 . 2 . . . . . . . . 6951 1 53 . 1 1 9 9 LEU HD21 H 1 0.846 0.003 . 2 . . . . . . . . 6951 1 54 . 1 1 9 9 LEU HD22 H 1 0.846 0.003 . 2 . . . . . . . . 6951 1 55 . 1 1 9 9 LEU HD23 H 1 0.846 0.003 . 2 . . . . . . . . 6951 1 56 . 1 1 10 10 ALA H H 1 8.384 0.002 . 1 . . . . . . . . 6951 1 57 . 1 1 10 10 ALA HA H 1 3.946 0.002 . 1 . . . . . . . . 6951 1 58 . 1 1 10 10 ALA HB1 H 1 1.217 0.004 . 1 . . . . . . . . 6951 1 59 . 1 1 10 10 ALA HB2 H 1 1.217 0.004 . 1 . . . . . . . . 6951 1 60 . 1 1 10 10 ALA HB3 H 1 1.217 0.004 . 1 . . . . . . . . 6951 1 61 . 1 1 11 11 CYS H H 1 8.488 0.002 . 1 . . . . . . . . 6951 1 62 . 1 1 11 11 CYS HA H 1 4.557 0.004 . 1 . . . . . . . . 6951 1 63 . 1 1 11 11 CYS HB2 H 1 3.316 0.002 . 2 . . . . . . . . 6951 1 64 . 1 1 11 11 CYS HB3 H 1 2.957 0.004 . 2 . . . . . . . . 6951 1 65 . 1 1 12 12 ARG H H 1 7.577 0.001 . 1 . . . . . . . . 6951 1 66 . 1 1 12 12 ARG HA H 1 4.198 0.003 . 1 . . . . . . . . 6951 1 67 . 1 1 12 12 ARG HB2 H 1 1.924 0.002 . 2 . . . . . . . . 6951 1 68 . 1 1 12 12 ARG HG2 H 1 1.734 0.001 . 2 . . . . . . . . 6951 1 69 . 1 1 13 13 ALA H H 1 7.887 0.003 . 1 . . . . . . . . 6951 1 70 . 1 1 13 13 ALA HA H 1 4.418 0.004 . 1 . . . . . . . . 6951 1 71 . 1 1 13 13 ALA HB1 H 1 1.491 0.006 . 1 . . . . . . . . 6951 1 72 . 1 1 13 13 ALA HB2 H 1 1.491 0.006 . 1 . . . . . . . . 6951 1 73 . 1 1 13 13 ALA HB3 H 1 1.491 0.006 . 1 . . . . . . . . 6951 1 74 . 1 1 14 14 GLY H H 1 7.787 0.001 . 1 . . . . . . . . 6951 1 75 . 1 1 14 14 GLY HA2 H 1 4.182 0.001 . 2 . . . . . . . . 6951 1 76 . 1 1 14 14 GLY HA3 H 1 3.993 0.001 . 2 . . . . . . . . 6951 1 77 . 1 1 15 15 ILE H H 1 7.862 0.002 . 1 . . . . . . . . 6951 1 78 . 1 1 15 15 ILE HA H 1 4.633 0.001 . 1 . . . . . . . . 6951 1 79 . 1 1 15 15 ILE HB H 1 2.145 0.001 . 1 . . . . . . . . 6951 1 80 . 1 1 15 15 ILE HG21 H 1 0.901 0.006 . 1 . . . . . . . . 6951 1 81 . 1 1 15 15 ILE HG22 H 1 0.901 0.006 . 1 . . . . . . . . 6951 1 82 . 1 1 15 15 ILE HG23 H 1 0.901 0.006 . 1 . . . . . . . . 6951 1 83 . 1 1 15 15 ILE HG12 H 1 1.441 0.004 . 2 . . . . . . . . 6951 1 84 . 1 1 15 15 ILE HG13 H 1 1.173 0.001 . 2 . . . . . . . . 6951 1 85 . 1 1 15 15 ILE HD11 H 1 0.957 0.004 . 1 . . . . . . . . 6951 1 86 . 1 1 15 15 ILE HD12 H 1 0.957 0.004 . 1 . . . . . . . . 6951 1 87 . 1 1 15 15 ILE HD13 H 1 0.957 0.004 . 1 . . . . . . . . 6951 1 88 . 1 1 16 16 GLY H H 1 8.632 0.002 . 1 . . . . . . . . 6951 1 89 . 1 1 16 16 GLY HA2 H 1 3.912 0.003 . 2 . . . . . . . . 6951 1 90 . 1 1 16 16 GLY HA3 H 1 3.492 0.003 . 2 . . . . . . . . 6951 1 91 . 1 1 17 17 HIS H H 1 8.631 0.003 . 1 . . . . . . . . 6951 1 92 . 1 1 17 17 HIS HA H 1 4.326 0.003 . 1 . . . . . . . . 6951 1 93 . 1 1 17 17 HIS HB2 H 1 3.149 0.005 . 2 . . . . . . . . 6951 1 94 . 1 1 18 18 LYS H H 1 7.690 0.002 . 1 . . . . . . . . 6951 1 95 . 1 1 18 18 LYS HA H 1 3.905 0.005 . 1 . . . . . . . . 6951 1 96 . 1 1 18 18 LYS HB2 H 1 1.523 0.005 . 2 . . . . . . . . 6951 1 97 . 1 1 18 18 LYS HB3 H 1 1.395 0.005 . 2 . . . . . . . . 6951 1 98 . 1 1 18 18 LYS HG2 H 1 0.927 0.003 . 2 . . . . . . . . 6951 1 99 . 1 1 18 18 LYS HD2 H 1 1.080 0.003 . 3 . . . . . . . . 6951 1 100 . 1 1 18 18 LYS HE2 H 1 2.880 0.003 . 3 . . . . . . . . 6951 1 101 . 1 1 18 18 LYS HZ1 H 1 7.584 0.003 . 2 . . . . . . . . 6951 1 102 . 1 1 18 18 LYS HZ2 H 1 7.584 0.003 . 2 . . . . . . . . 6951 1 103 . 1 1 18 18 LYS HZ3 H 1 7.584 0.003 . 2 . . . . . . . . 6951 1 104 . 1 1 19 19 TYR H H 1 7.413 0.003 . 1 . . . . . . . . 6951 1 105 . 1 1 19 19 TYR HA H 1 4.553 0.002 . 1 . . . . . . . . 6951 1 106 . 1 1 19 19 TYR HB2 H 1 2.245 0.007 . 2 . . . . . . . . 6951 1 107 . 1 1 19 19 TYR HE1 H 1 6.726 0.001 . 3 . . . . . . . . 6951 1 108 . 1 1 19 19 TYR HD1 H 1 6.955 0.002 . 3 . . . . . . . . 6951 1 109 . 1 1 20 20 PRO HA H 1 4.191 0.002 . 1 . . . . . . . . 6951 1 110 . 1 1 20 20 PRO HB2 H 1 2.282 0.005 . 2 . . . . . . . . 6951 1 111 . 1 1 20 20 PRO HB3 H 1 1.967 0.006 . 2 . . . . . . . . 6951 1 112 . 1 1 20 20 PRO HG2 H 1 2.030 0.005 . 2 . . . . . . . . 6951 1 113 . 1 1 20 20 PRO HD2 H 1 3.636 0.003 . 2 . . . . . . . . 6951 1 114 . 1 1 20 20 PRO HD3 H 1 3.426 0.006 . 2 . . . . . . . . 6951 1 115 . 1 1 21 21 PHE H H 1 6.754 0.002 . 1 . . . . . . . . 6951 1 116 . 1 1 21 21 PHE HA H 1 4.397 0.003 . 1 . . . . . . . . 6951 1 117 . 1 1 21 21 PHE HB2 H 1 3.261 0.003 . 2 . . . . . . . . 6951 1 118 . 1 1 21 21 PHE HB3 H 1 3.173 0.003 . 2 . . . . . . . . 6951 1 119 . 1 1 21 21 PHE HD1 H 1 7.152 0.001 . 3 . . . . . . . . 6951 1 120 . 1 1 21 21 PHE HE1 H 1 7.377 0.003 . 3 . . . . . . . . 6951 1 121 . 1 1 22 22 CYS H H 1 7.741 0.003 . 1 . . . . . . . . 6951 1 122 . 1 1 22 22 CYS HA H 1 4.692 0.004 . 1 . . . . . . . . 6951 1 123 . 1 1 22 22 CYS HB2 H 1 2.947 0.005 . 2 . . . . . . . . 6951 1 124 . 1 1 22 22 CYS HB3 H 1 2.845 0.009 . 2 . . . . . . . . 6951 1 125 . 1 1 23 23 HIS H H 1 8.143 0.003 . 1 . . . . . . . . 6951 1 126 . 1 1 23 23 HIS HA H 1 4.391 0.003 . 1 . . . . . . . . 6951 1 127 . 1 1 23 23 HIS HB2 H 1 3.254 0.002 . 2 . . . . . . . . 6951 1 128 . 1 1 24 24 CYS H H 1 8.676 0.000 . 1 . . . . . . . . 6951 1 129 . 1 1 24 24 CYS HA H 1 4.672 0.004 . 1 . . . . . . . . 6951 1 130 . 1 1 24 24 CYS HB2 H 1 3.181 0.004 . 2 . . . . . . . . 6951 1 131 . 1 1 24 24 CYS HB3 H 1 2.874 0.001 . 2 . . . . . . . . 6951 1 132 . 1 1 25 25 ARG H H 1 8.772 0.001 . 1 . . . . . . . . 6951 1 133 . 1 1 25 25 ARG HA H 1 4.241 0.003 . 1 . . . . . . . . 6951 1 134 . 1 1 25 25 ARG HB2 H 1 1.837 0.003 . 2 . . . . . . . . 6951 1 135 . 1 1 25 25 ARG HB3 H 1 1.772 0.003 . 2 . . . . . . . . 6951 1 136 . 1 1 25 25 ARG HG2 H 1 1.680 0.003 . 2 . . . . . . . . 6951 1 137 . 1 1 25 25 ARG HG3 H 1 1.629 0.003 . 2 . . . . . . . . 6951 1 138 . 1 1 25 25 ARG HD2 H 1 3.173 0.002 . 2 . . . . . . . . 6951 1 139 . 1 1 25 25 ARG HD3 H 1 3.173 0.002 . 2 . . . . . . . . 6951 1 stop_ save_