################################### # 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 6347 _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 DQF-COSY 1 $sample_1 . 6347 1 2 '2D TOCSY' 1 $sample_1 . 6347 1 3 '2D NOESY' 1 $sample_1 . 6347 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.Ambiguity_set_ID _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 VAL HA H 1 3.681 0.003 . . . . . . . . . . . 6347 1 2 . 1 1 1 1 VAL HB H 1 1.949 0.002 . . . . . . . . . . . 6347 1 3 . 1 1 1 1 VAL HG11 H 1 0.916 0.001 . . . . . . . . . . . 6347 1 4 . 1 1 1 1 VAL HG12 H 1 0.916 0.001 . . . . . . . . . . . 6347 1 5 . 1 1 1 1 VAL HG13 H 1 0.916 0.001 . . . . . . . . . . . 6347 1 6 . 1 1 2 2 SER H H 1 8.721 0.000 . . . . . . . . . . . 6347 1 7 . 1 1 2 2 SER HA H 1 4.928 0.000 . . . . . . . . . . . 6347 1 8 . 1 1 2 2 SER HB2 H 1 3.808 0.000 . . . . . . . . . . . 6347 1 9 . 1 1 3 3 CYS H H 1 7.712 0.000 . . . . . . . . . . . 6347 1 10 . 1 1 3 3 CYS HA H 1 4.736 0.002 . . . . . . . . . . . 6347 1 11 . 1 1 3 3 CYS HB2 H 1 3.123 0.002 . . . . . . . . . . . 6347 1 12 . 1 1 3 3 CYS HB3 H 1 2.872 0.026 . . . . . . . . . . . 6347 1 13 . 1 1 4 4 THR H H 1 9.031 0.001 . . . . . . . . . . . 6347 1 14 . 1 1 4 4 THR HA H 1 4.173 0.086 . . . . . . . . . . . 6347 1 15 . 1 1 4 4 THR HB H 1 4.203 0.092 . . . . . . . . . . . 6347 1 16 . 1 1 4 4 THR HG21 H 1 1.051 0.008 . . . . . . . . . . . 6347 1 17 . 1 1 4 4 THR HG22 H 1 1.051 0.008 . . . . . . . . . . . 6347 1 18 . 1 1 4 4 THR HG23 H 1 1.051 0.008 . . . . . . . . . . . 6347 1 19 . 1 1 5 5 GLY H H 1 7.769 0.000 . . . . . . . . . . . 6347 1 20 . 1 1 5 5 GLY HA2 H 1 4.324 0.000 . . . . . . . . . . . 6347 1 21 . 1 1 5 5 GLY HA3 H 1 3.858 0.001 . . . . . . . . . . . 6347 1 22 . 1 1 6 6 SER H H 1 8.993 0.001 . . . . . . . . . . . 6347 1 23 . 1 1 6 6 SER HA H 1 4.046 0.000 . . . . . . . . . . . 6347 1 24 . 1 1 6 6 SER HB2 H 1 3.896 0.001 . . . . . . . . . . . 6347 1 25 . 1 1 6 6 SER HB3 H 1 3.749 0.001 . . . . . . . . . . . 6347 1 26 . 1 1 7 7 LYS H H 1 8.594 0.020 . . . . . . . . . . . 6347 1 27 . 1 1 7 7 LYS HB2 H 1 1.568 0.000 . . . . . . . . . . . 6347 1 28 . 1 1 7 7 LYS HG2 H 1 1.494 0.000 . . . . . . . . . . . 6347 1 29 . 1 1 7 7 LYS HD2 H 1 1.171 0.000 . . . . . . . . . . . 6347 1 30 . 1 1 7 7 LYS HE2 H 1 2.935 0.001 . . . . . . . . . . . 6347 1 31 . 1 1 7 7 LYS HZ1 H 1 7.335 0.000 . . . . . . . . . . . 6347 1 32 . 1 1 7 7 LYS HZ2 H 1 7.335 0.000 . . . . . . . . . . . 6347 1 33 . 1 1 7 7 LYS HZ3 H 1 7.335 0.000 . . . . . . . . . . . 6347 1 34 . 1 1 8 8 ASP H H 1 7.336 0.001 . . . . . . . . . . . 6347 1 35 . 1 1 8 8 ASP HA H 1 4.271 0.001 . . . . . . . . . . . 6347 1 36 . 1 1 8 8 ASP HB2 H 1 2.796 0.002 . . . . . . . . . . . 6347 1 37 . 1 1 9 9 CYS H H 1 7.825 0.001 . . . . . . . . . . . 6347 1 38 . 1 1 9 9 CYS HA H 1 4.619 0.009 . . . . . . . . . . . 6347 1 39 . 1 1 9 9 CYS HB2 H 1 3.069 0.010 . . . . . . . . . . . 6347 1 40 . 1 1 9 9 CYS HB3 H 1 2.668 0.156 . . . . . . . . . . . 6347 1 41 . 1 1 10 10 TYR H H 1 7.122 0.002 . . . . . . . . . . . 6347 1 42 . 1 1 10 10 TYR HA H 1 4.271 0.000 . . . . . . . . . . . 6347 1 43 . 1 1 10 10 TYR HB2 H 1 3.030 0.002 . . . . . . . . . . . 6347 1 44 . 1 1 10 10 TYR HD1 H 1 6.897 0.071 . . . . . . . . . . . 6347 1 45 . 1 1 10 10 TYR HE1 H 1 6.654 0.000 . . . . . . . . . . . 6347 1 46 . 1 1 11 11 ALA H H 1 8.875 0.003 . . . . . . . . . . . 6347 1 47 . 1 1 11 11 ALA HA H 1 4.232 0.008 . . . . . . . . . . . 6347 1 48 . 1 1 11 11 ALA HB1 H 1 1.378 0.001 . . . . . . . . . . . 6347 1 49 . 1 1 11 11 ALA HB2 H 1 1.378 0.001 . . . . . . . . . . . 6347 1 50 . 1 1 11 11 ALA HB3 H 1 1.378 0.001 . . . . . . . . . . . 6347 1 51 . 1 1 12 12 PRO HA H 1 4.219 0.001 . . . . . . . . . . . 6347 1 52 . 1 1 12 12 PRO HB2 H 1 2.214 0.000 . . . . . . . . . . . 6347 1 53 . 1 1 12 12 PRO HB3 H 1 1.994 0.238 . . . . . . . . . . . 6347 1 54 . 1 1 12 12 PRO HG2 H 1 2.114 0.103 . . . . . . . . . . . 6347 1 55 . 1 1 12 12 PRO HG3 H 1 1.876 0.285 . . . . . . . . . . . 6347 1 56 . 1 1 12 12 PRO HD2 H 1 3.554 0.003 . . . . . . . . . . . 6347 1 57 . 1 1 13 13 CYS H H 1 7.878 0.001 . . . . . . . . . . . 6347 1 58 . 1 1 13 13 CYS HA H 1 4.641 0.003 . . . . . . . . . . . 6347 1 59 . 1 1 13 13 CYS HB2 H 1 3.196 0.001 . . . . . . . . . . . 6347 1 60 . 1 1 13 13 CYS HB3 H 1 2.844 0.001 . . . . . . . . . . . 6347 1 61 . 1 1 14 14 ARG H H 1 8.251 0.000 . . . . . . . . . . . 6347 1 62 . 1 1 14 14 ARG HA H 1 3.790 0.537 . . . . . . . . . . . 6347 1 63 . 1 1 14 14 ARG HB2 H 1 1.789 0.001 . . . . . . . . . . . 6347 1 64 . 1 1 14 14 ARG HB3 H 1 1.500 0.002 . . . . . . . . . . . 6347 1 65 . 1 1 14 14 ARG HG2 H 1 1.307 0.002 . . . . . . . . . . . 6347 1 66 . 1 1 14 14 ARG HG3 H 1 1.147 0.003 . . . . . . . . . . . 6347 1 67 . 1 1 14 14 ARG HD2 H 1 3.203 0.172 . . . . . . . . . . . 6347 1 68 . 1 1 14 14 ARG HE H 1 7.182 0.000 . . . . . . . . . . . 6347 1 69 . 1 1 15 15 LYS H H 1 7.563 0.002 . . . . . . . . . . . 6347 1 70 . 1 1 15 15 LYS HA H 1 3.896 0.002 . . . . . . . . . . . 6347 1 71 . 1 1 15 15 LYS HB2 H 1 1.846 0.000 . . . . . . . . . . . 6347 1 72 . 1 1 15 15 LYS HB3 H 1 1.757 0.001 . . . . . . . . . . . 6347 1 73 . 1 1 15 15 LYS HG2 H 1 1.359 0.006 . . . . . . . . . . . 6347 1 74 . 1 1 16 16 GLN H H 1 7.867 0.005 . . . . . . . . . . . 6347 1 75 . 1 1 16 16 GLN HA H 1 4.106 0.000 . . . . . . . . . . . 6347 1 76 . 1 1 16 16 GLN HB2 H 1 2.123 0.001 . . . . . . . . . . . 6347 1 77 . 1 1 16 16 GLN HG2 H 1 2.434 0.000 . . . . . . . . . . . 6347 1 78 . 1 1 17 17 THR H H 1 8.572 0.012 . . . . . . . . . . . 6347 1 79 . 1 1 17 17 THR HA H 1 4.581 0.009 . . . . . . . . . . . 6347 1 80 . 1 1 17 17 THR HB H 1 4.343 0.001 . . . . . . . . . . . 6347 1 81 . 1 1 17 17 THR HG21 H 1 1.055 0.002 . . . . . . . . . . . 6347 1 82 . 1 1 17 17 THR HG22 H 1 1.055 0.002 . . . . . . . . . . . 6347 1 83 . 1 1 17 17 THR HG23 H 1 1.055 0.002 . . . . . . . . . . . 6347 1 84 . 1 1 18 18 GLY H H 1 7.818 0.004 . . . . . . . . . . . 6347 1 85 . 1 1 18 18 GLY HA2 H 1 4.374 0.008 . . . . . . . . . . . 6347 1 86 . 1 1 18 18 GLY HA3 H 1 3.747 0.001 . . . . . . . . . . . 6347 1 87 . 1 1 19 19 CYS H H 1 8.185 0.000 . . . . . . . . . . . 6347 1 88 . 1 1 19 19 CYS HA H 1 4.980 0.000 . . . . . . . . . . . 6347 1 89 . 1 1 19 19 CYS HB2 H 1 2.849 0.000 . . . . . . . . . . . 6347 1 90 . 1 1 19 19 CYS HB3 H 1 2.765 0.000 . . . . . . . . . . . 6347 1 91 . 1 1 20 20 PRO HA H 1 3.324 0.000 . . . . . . . . . . . 6347 1 92 . 1 1 20 20 PRO HD2 H 1 3.221 0.000 . . . . . . . . . . . 6347 1 93 . 1 1 20 20 PRO HD3 H 1 3.090 0.000 . . . . . . . . . . . 6347 1 94 . 1 1 21 21 TYR H H 1 7.021 0.001 . . . . . . . . . . . 6347 1 95 . 1 1 21 21 TYR HA H 1 4.163 0.568 . . . . . . . . . . . 6347 1 96 . 1 1 21 21 TYR HB2 H 1 3.081 0.505 . . . . . . . . . . . 6347 1 97 . 1 1 21 21 TYR HB3 H 1 2.580 0.002 . . . . . . . . . . . 6347 1 98 . 1 1 21 21 TYR HD1 H 1 6.777 0.001 . . . . . . . . . . . 6347 1 99 . 1 1 21 21 TYR HE1 H 1 6.660 0.001 . . . . . . . . . . . 6347 1 100 . 1 1 22 22 GLY H H 1 7.540 0.001 . . . . . . . . . . . 6347 1 101 . 1 1 22 22 GLY HA2 H 1 4.475 0.021 . . . . . . . . . . . 6347 1 102 . 1 1 22 22 GLY HA3 H 1 3.778 0.002 . . . . . . . . . . . 6347 1 103 . 1 1 23 23 LYS H H 1 8.355 0.002 . . . . . . . . . . . 6347 1 104 . 1 1 23 23 LYS HA H 1 4.615 0.002 . . . . . . . . . . . 6347 1 105 . 1 1 24 24 CYS H H 1 8.597 0.003 . . . . . . . . . . . 6347 1 106 . 1 1 24 24 CYS HA H 1 4.700 0.024 . . . . . . . . . . . 6347 1 107 . 1 1 24 24 CYS HB2 H 1 2.663 0.010 . . . . . . . . . . . 6347 1 108 . 1 1 24 24 CYS HB3 H 1 2.242 0.000 . . . . . . . . . . . 6347 1 109 . 1 1 25 25 MET H H 1 8.803 0.001 . . . . . . . . . . . 6347 1 110 . 1 1 25 25 MET HA H 1 4.622 0.008 . . . . . . . . . . . 6347 1 111 . 1 1 25 25 MET HB2 H 1 1.923 0.001 . . . . . . . . . . . 6347 1 112 . 1 1 25 25 MET HB3 H 1 1.720 0.000 . . . . . . . . . . . 6347 1 113 . 1 1 25 25 MET HG2 H 1 2.284 0.001 . . . . . . . . . . . 6347 1 114 . 1 1 26 26 ASN H H 1 9.359 0.001 . . . . . . . . . . . 6347 1 115 . 1 1 26 26 ASN HA H 1 4.185 0.001 . . . . . . . . . . . 6347 1 116 . 1 1 26 26 ASN HB2 H 1 2.867 0.006 . . . . . . . . . . . 6347 1 117 . 1 1 26 26 ASN HB3 H 1 2.580 0.008 . . . . . . . . . . . 6347 1 118 . 1 1 27 27 ARG H H 1 8.352 0.002 . . . . . . . . . . . 6347 1 119 . 1 1 27 27 ARG HA H 1 3.782 0.009 . . . . . . . . . . . 6347 1 120 . 1 1 27 27 ARG HB2 H 1 1.478 0.005 . . . . . . . . . . . 6347 1 121 . 1 1 27 27 ARG HG2 H 1 2.153 0.003 . . . . . . . . . . . 6347 1 122 . 1 1 27 27 ARG HG3 H 1 2.040 0.005 . . . . . . . . . . . 6347 1 123 . 1 1 27 27 ARG HD2 H 1 3.110 0.007 . . . . . . . . . . . 6347 1 124 . 1 1 27 27 ARG HE H 1 6.971 0.000 . . . . . . . . . . . 6347 1 125 . 1 1 28 28 LYS H H 1 7.622 0.001 . . . . . . . . . . . 6347 1 126 . 1 1 28 28 LYS HA H 1 4.957 0.001 . . . . . . . . . . . 6347 1 127 . 1 1 28 28 LYS HB2 H 1 1.565 0.001 . . . . . . . . . . . 6347 1 128 . 1 1 28 28 LYS HG2 H 1 1.301 0.000 . . . . . . . . . . . 6347 1 129 . 1 1 28 28 LYS HD2 H 1 1.648 0.001 . . . . . . . . . . . 6347 1 130 . 1 1 29 29 CYS H H 1 8.230 0.000 . . . . . . . . . . . 6347 1 131 . 1 1 29 29 CYS HA H 1 4.796 0.002 . . . . . . . . . . . 6347 1 132 . 1 1 29 29 CYS HB2 H 1 2.647 0.001 . . . . . . . . . . . 6347 1 133 . 1 1 29 29 CYS HB3 H 1 2.416 0.000 . . . . . . . . . . . 6347 1 134 . 1 1 30 30 LYS H H 1 9.332 0.010 . . . . . . . . . . . 6347 1 135 . 1 1 30 30 LYS HA H 1 4.522 0.001 . . . . . . . . . . . 6347 1 136 . 1 1 30 30 LYS HB2 H 1 1.766 0.001 . . . . . . . . . . . 6347 1 137 . 1 1 30 30 LYS HB3 H 1 1.638 0.000 . . . . . . . . . . . 6347 1 138 . 1 1 30 30 LYS HG2 H 1 1.285 0.000 . . . . . . . . . . . 6347 1 139 . 1 1 31 31 CYS H H 1 8.997 0.002 . . . . . . . . . . . 6347 1 140 . 1 1 31 31 CYS HA H 1 4.967 0.005 . . . . . . . . . . . 6347 1 141 . 1 1 31 31 CYS HB2 H 1 3.398 0.000 . . . . . . . . . . . 6347 1 142 . 1 1 31 31 CYS HB3 H 1 2.448 0.000 . . . . . . . . . . . 6347 1 143 . 1 1 32 32 ASN H H 1 8.542 0.001 . . . . . . . . . . . 6347 1 144 . 1 1 32 32 ASN HA H 1 4.666 0.005 . . . . . . . . . . . 6347 1 145 . 1 1 32 32 ASN HB2 H 1 2.757 0.002 . . . . . . . . . . . 6347 1 146 . 1 1 32 32 ASN HB3 H 1 2.516 0.006 . . . . . . . . . . . 6347 1 147 . 1 1 32 32 ASN HD21 H 1 7.284 0.001 . . . . . . . . . . . 6347 1 148 . 1 1 32 32 ASN HD22 H 1 6.629 0.002 . . . . . . . . . . . 6347 1 149 . 1 1 33 33 ARG H H 1 8.385 0.002 . . . . . . . . . . . 6347 1 150 . 1 1 33 33 ARG HA H 1 4.236 0.007 . . . . . . . . . . . 6347 1 151 . 1 1 33 33 ARG HB2 H 1 1.681 0.001 . . . . . . . . . . . 6347 1 152 . 1 1 33 33 ARG HG2 H 1 1.509 0.000 . . . . . . . . . . . 6347 1 153 . 1 1 33 33 ARG HD2 H 1 2.297 0.655 . . . . . . . . . . . 6347 1 154 . 1 1 33 33 ARG HE H 1 7.059 0.000 . . . . . . . . . . . 6347 1 155 . 1 1 34 34 CYS H H 1 8.550 0.000 . . . . . . . . . . . 6347 1 156 . 1 1 34 34 CYS HA H 1 4.664 0.000 . . . . . . . . . . . 6347 1 157 . 1 1 34 34 CYS HB2 H 1 3.095 0.003 . . . . . . . . . . . 6347 1 158 . 1 1 34 34 CYS HB3 H 1 2.994 0.005 . . . . . . . . . . . 6347 1 stop_ save_