################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 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 ALA HA H 1 5.411 . . . . . . . . . . . 4744 1 2 . 1 1 1 1 ALA HB1 H 1 2.678 . . . . . . . . . . . 4744 1 3 . 1 1 1 1 ALA HB2 H 1 2.678 . . . . . . . . . . . 4744 1 4 . 1 1 1 1 ALA HB3 H 1 2.678 . . . . . . . . . . . 4744 1 5 . 1 1 2 2 ASP H H 1 10.382 . . . . . . . . . . . 4744 1 6 . 1 1 2 2 ASP HA H 1 7.844 . . . . . . . . . . . 4744 1 7 . 1 1 2 2 ASP HB2 H 1 4.537 . . . . . . . . . . . 4744 1 8 . 1 1 2 2 ASP HB3 H 1 4.086 . . . . . . . . . . . 4744 1 9 . 1 1 3 3 VAL H H 1 9.34 . . . . . . . . . . . 4744 1 10 . 1 1 3 3 VAL HA H 1 6.548 . . . . . . . . . . . 4744 1 11 . 1 1 3 3 VAL HB H 1 2.852 . . . . . . . . . . . 4744 1 12 . 1 1 3 3 VAL HG21 H 1 1.941 . . . . . . . . . . . 4744 1 13 . 1 1 3 3 VAL HG22 H 1 1.941 . . . . . . . . . . . 4744 1 14 . 1 1 3 3 VAL HG23 H 1 1.941 . . . . . . . . . . . 4744 1 15 . 1 1 3 3 VAL HG11 H 1 1.587 . . . . . . . . . . . 4744 1 16 . 1 1 3 3 VAL HG12 H 1 1.587 . . . . . . . . . . . 4744 1 17 . 1 1 3 3 VAL HG13 H 1 1.587 . . . . . . . . . . . 4744 1 18 . 1 1 4 4 VAL H H 1 10.333 . . . . . . . . . . . 4744 1 19 . 1 1 4 4 VAL HA H 1 4.824 . . . . . . . . . . . 4744 1 20 . 1 1 4 4 VAL HB H 1 2.643 . . . . . . . . . . . 4744 1 21 . 1 1 4 4 VAL HG21 H 1 2.039 . . . . . . . . . . . 4744 1 22 . 1 1 4 4 VAL HG22 H 1 2.039 . . . . . . . . . . . 4744 1 23 . 1 1 4 4 VAL HG23 H 1 2.039 . . . . . . . . . . . 4744 1 24 . 1 1 4 4 VAL HG11 H 1 0.519 . . . . . . . . . . . 4744 1 25 . 1 1 4 4 VAL HG12 H 1 0.519 . . . . . . . . . . . 4744 1 26 . 1 1 4 4 VAL HG13 H 1 0.519 . . . . . . . . . . . 4744 1 27 . 1 1 5 5 THR H H 1 8.964 . . . . . . . . . . . 4744 1 28 . 1 1 5 5 THR HA H 1 5.389 . . . . . . . . . . . 4744 1 29 . 1 1 5 5 THR HB H 1 4.299 . . . . . . . . . . . 4744 1 30 . 1 1 5 5 THR HG21 H 1 1.59 . . . . . . . . . . . 4744 1 31 . 1 1 5 5 THR HG22 H 1 1.59 . . . . . . . . . . . 4744 1 32 . 1 1 5 5 THR HG23 H 1 1.59 . . . . . . . . . . . 4744 1 33 . 1 1 6 6 TYR HD1 H 1 5.741 . . . . . . . . . . . 4744 1 34 . 1 1 6 6 TYR HE1 H 1 6.545 . . . . . . . . . . . 4744 1 35 . 1 1 6 6 TYR H H 1 9.977 . . . . . . . . . . . 4744 1 36 . 1 1 6 6 TYR HA H 1 4.732 . . . . . . . . . . . 4744 1 37 . 1 1 6 6 TYR HB3 H 1 3.22 . . . . . . . . . . . 4744 1 38 . 1 1 6 6 TYR HB2 H 1 3.245 . . . . . . . . . . . 4744 1 39 . 1 1 7 7 GLU H H 1 9.156 . . . . . . . . . . . 4744 1 40 . 1 1 7 7 GLU HA H 1 5.19 . . . . . . . . . . . 4744 1 41 . 1 1 7 7 GLU HB2 H 1 2.228 . . . . . . . . . . . 4744 1 42 . 1 1 7 7 GLU HB3 H 1 2.285 . . . . . . . . . . . 4744 1 43 . 1 1 7 7 GLU HG2 H 1 2.621 . . . . . . . . . . . 4744 1 44 . 1 1 7 7 GLU HG3 H 1 2.46 . . . . . . . . . . . 4744 1 45 . 1 1 8 8 ASN HD22 H 1 11.432 . . . . . . . . . . . 4744 1 46 . 1 1 8 8 ASN HD21 H 1 8.491 . . . . . . . . . . . 4744 1 47 . 1 1 8 8 ASN H H 1 9.103 . . . . . . . . . . . 4744 1 48 . 1 1 8 8 ASN HA H 1 5.026 . . . . . . . . . . . 4744 1 49 . 1 1 8 8 ASN HB2 H 1 3.098 . . . . . . . . . . . 4744 1 50 . 1 1 8 8 ASN HB3 H 1 2.384 . . . . . . . . . . . 4744 1 51 . 1 1 9 9 LYS H H 1 9.211 . . . . . . . . . . . 4744 1 52 . 1 1 9 9 LYS HA H 1 4.327 . . . . . . . . . . . 4744 1 53 . 1 1 9 9 LYS HB2 H 1 1.19 . . . . . . . . . . . 4744 1 54 . 1 1 9 9 LYS HB3 H 1 1.283 . . . . . . . . . . . 4744 1 55 . 1 1 9 9 LYS HG3 H 1 2.633 . . . . . . . . . . . 4744 1 56 . 1 1 9 9 LYS HD2 H 1 1.579 . . . . . . . . . . . 4744 1 57 . 1 1 9 9 LYS HD3 H 1 1.579 . . . . . . . . . . . 4744 1 58 . 1 1 10 10 LYS H H 1 8.595 . . . . . . . . . . . 4744 1 59 . 1 1 10 10 LYS HG2 H 1 0.11 . . . . . . . . . . . 4744 1 60 . 1 1 10 10 LYS HE2 H 1 4.402 . . . . . . . . . . . 4744 1 61 . 1 1 10 10 LYS HA H 1 4.761 . . . . . . . . . . . 4744 1 62 . 1 1 10 10 LYS HB2 H 1 1.013 . . . . . . . . . . . 4744 1 63 . 1 1 10 10 LYS HD2 H 1 3.364 . . . . . . . . . . . 4744 1 64 . 1 1 11 11 GLY H H 1 9.765 . . . . . . . . . . . 4744 1 65 . 1 1 11 11 GLY HA2 H 1 5.696 . . . . . . . . . . . 4744 1 66 . 1 1 11 11 GLY HA3 H 1 7.31 . . . . . . . . . . . 4744 1 67 . 1 1 12 12 ASN HD22 H 1 7.709 . . . . . . . . . . . 4744 1 68 . 1 1 12 12 ASN HD21 H 1 8.319 . . . . . . . . . . . 4744 1 69 . 1 1 12 12 ASN H H 1 10.891 . . . . . . . . . . . 4744 1 70 . 1 1 12 12 ASN HA H 1 6.871 . . . . . . . . . . . 4744 1 71 . 1 1 12 12 ASN HB3 H 1 3.477 . . . . . . . . . . . 4744 1 72 . 1 1 12 12 ASN HB2 H 1 4.208 . . . . . . . . . . . 4744 1 73 . 1 1 13 13 VAL H H 1 9.866 . . . . . . . . . . . 4744 1 74 . 1 1 13 13 VAL HA H 1 6.679 . . . . . . . . . . . 4744 1 75 . 1 1 13 13 VAL HG11 H 1 3.434 . . . . . . . . . . . 4744 1 76 . 1 1 13 13 VAL HG12 H 1 3.434 . . . . . . . . . . . 4744 1 77 . 1 1 13 13 VAL HG13 H 1 3.434 . . . . . . . . . . . 4744 1 78 . 1 1 13 13 VAL HB H 1 6.035 . . . . . . . . . . . 4744 1 79 . 1 1 13 13 VAL HG21 H 1 1.003 . . . . . . . . . . . 4744 1 80 . 1 1 13 13 VAL HG22 H 1 1.003 . . . . . . . . . . . 4744 1 81 . 1 1 13 13 VAL HG23 H 1 1.003 . . . . . . . . . . . 4744 1 82 . 1 1 14 14 THR H H 1 10.363 . . . . . . . . . . . 4744 1 83 . 1 1 14 14 THR HA H 1 5.117 . . . . . . . . . . . 4744 1 84 . 1 1 14 14 THR HB H 1 4.215 . . . . . . . . . . . 4744 1 85 . 1 1 14 14 THR HG21 H 1 1.485 . . . . . . . . . . . 4744 1 86 . 1 1 14 14 THR HG22 H 1 1.485 . . . . . . . . . . . 4744 1 87 . 1 1 14 14 THR HG23 H 1 1.485 . . . . . . . . . . . 4744 1 88 . 1 1 15 15 PHE H H 1 10.229 . . . . . . . . . . . 4744 1 89 . 1 1 15 15 PHE HA H 1 5.376 . . . . . . . . . . . 4744 1 90 . 1 1 15 15 PHE HB3 H 1 3.052 . . . . . . . . . . . 4744 1 91 . 1 1 15 15 PHE HB2 H 1 3.83 . . . . . . . . . . . 4744 1 92 . 1 1 15 15 PHE HD1 H 1 5.732 . . . . . . . . . . . 4744 1 93 . 1 1 15 15 PHE HE1 H 1 6.545 . . . . . . . . . . . 4744 1 94 . 1 1 15 15 PHE HZ H 1 6.569 . . . . . . . . . . . 4744 1 95 . 1 1 16 16 ASP H H 1 11.594 . . . . . . . . . . . 4744 1 96 . 1 1 16 16 ASP HA H 1 6.799 . . . . . . . . . . . 4744 1 97 . 1 1 16 16 ASP HB2 H 1 5.068 . . . . . . . . . . . 4744 1 98 . 1 1 16 16 ASP HB3 H 1 3.305 . . . . . . . . . . . 4744 1 99 . 1 1 17 17 HIS H H 1 11.517 . . . . . . . . . . . 4744 1 100 . 1 1 17 17 HIS HA H 1 8.56 . . . . . . . . . . . 4744 1 101 . 1 1 17 17 HIS HB2 H 1 12.443 . . . . . . . . . . . 4744 1 102 . 1 1 17 17 HIS HB3 H 1 12.762 . . . . . . . . . . . 4744 1 103 . 1 1 18 18 LYS H H 1 12.464 . . . . . . . . . . . 4744 1 104 . 1 1 18 18 LYS HA H 1 6.534 . . . . . . . . . . . 4744 1 105 . 1 1 18 18 LYS HB2 H 1 4.054 . . . . . . . . . . . 4744 1 106 . 1 1 18 18 LYS HB3 H 1 3.934 . . . . . . . . . . . 4744 1 107 . 1 1 18 18 LYS HE2 H 1 3.583 . . . . . . . . . . . 4744 1 108 . 1 1 18 18 LYS HE3 H 1 3.583 . . . . . . . . . . . 4744 1 109 . 1 1 18 18 LYS HD2 H 1 2.604 . . . . . . . . . . . 4744 1 110 . 1 1 18 18 LYS HD3 H 1 2.604 . . . . . . . . . . . 4744 1 111 . 1 1 18 18 LYS HG3 H 1 2.484 . . . . . . . . . . . 4744 1 112 . 1 1 18 18 LYS HG2 H 1 2.347 . . . . . . . . . . . 4744 1 113 . 1 1 19 19 ALA H H 1 10.866 . . . . . . . . . . . 4744 1 114 . 1 1 19 19 ALA HA H 1 5.375 . . . . . . . . . . . 4744 1 115 . 1 1 19 19 ALA HB1 H 1 2.732 . . . . . . . . . . . 4744 1 116 . 1 1 19 19 ALA HB2 H 1 2.732 . . . . . . . . . . . 4744 1 117 . 1 1 19 19 ALA HB3 H 1 2.732 . . . . . . . . . . . 4744 1 118 . 1 1 20 20 HIS H H 1 12.046 . . . . . . . . . . . 4744 1 119 . 1 1 20 20 HIS HA H 1 7.842 . . . . . . . . . . . 4744 1 120 . 1 1 20 20 HIS HB3 H 1 7.113 . . . . . . . . . . . 4744 1 121 . 1 1 20 20 HIS HB2 H 1 11.418 . . . . . . . . . . . 4744 1 122 . 1 1 21 21 ALA H H 1 10.619 . . . . . . . . . . . 4744 1 123 . 1 1 21 21 ALA HA H 1 2.753 . . . . . . . . . . . 4744 1 124 . 1 1 21 21 ALA HB1 H 1 0.145 . . . . . . . . . . . 4744 1 125 . 1 1 21 21 ALA HB2 H 1 0.145 . . . . . . . . . . . 4744 1 126 . 1 1 21 21 ALA HB3 H 1 0.145 . . . . . . . . . . . 4744 1 127 . 1 1 22 22 GLU H H 1 9.087 . . . . . . . . . . . 4744 1 128 . 1 1 22 22 GLU HA H 1 3.941 . . . . . . . . . . . 4744 1 129 . 1 1 22 22 GLU HB2 H 1 2.658 . . . . . . . . . . . 4744 1 130 . 1 1 22 22 GLU HG3 H 1 2.497 . . . . . . . . . . . 4744 1 131 . 1 1 22 22 GLU HG2 H 1 2.876 . . . . . . . . . . . 4744 1 132 . 1 1 22 22 GLU HB3 H 1 2.364 . . . . . . . . . . . 4744 1 133 . 1 1 23 23 LYS H H 1 8.118 . . . . . . . . . . . 4744 1 134 . 1 1 23 23 LYS HA H 1 4.441 . . . . . . . . . . . 4744 1 135 . 1 1 23 23 LYS HD2 H 1 3.101 . . . . . . . . . . . 4744 1 136 . 1 1 23 23 LYS HB2 H 1 2.667 . . . . . . . . . . . 4744 1 137 . 1 1 23 23 LYS HB3 H 1 2.515 . . . . . . . . . . . 4744 1 138 . 1 1 23 23 LYS HG2 H 1 1.84 . . . . . . . . . . . 4744 1 139 . 1 1 23 23 LYS HD3 H 1 2.156 . . . . . . . . . . . 4744 1 140 . 1 1 23 23 LYS HG3 H 1 2.086 . . . . . . . . . . . 4744 1 141 . 1 1 24 24 LEU H H 1 8.286 . . . . . . . . . . . 4744 1 142 . 1 1 24 24 LEU HA H 1 4.325 . . . . . . . . . . . 4744 1 143 . 1 1 24 24 LEU HB2 H 1 1.391 . . . . . . . . . . . 4744 1 144 . 1 1 24 24 LEU HB3 H 1 0.897 . . . . . . . . . . . 4744 1 145 . 1 1 24 24 LEU HG H 1 2.168 . . . . . . . . . . . 4744 1 146 . 1 1 24 24 LEU HD11 H 1 0.71 . . . . . . . . . . . 4744 1 147 . 1 1 24 24 LEU HD12 H 1 0.71 . . . . . . . . . . . 4744 1 148 . 1 1 24 24 LEU HD13 H 1 0.71 . . . . . . . . . . . 4744 1 149 . 1 1 24 24 LEU HD21 H 1 0.362 . . . . . . . . . . . 4744 1 150 . 1 1 24 24 LEU HD22 H 1 0.362 . . . . . . . . . . . 4744 1 151 . 1 1 24 24 LEU HD23 H 1 0.362 . . . . . . . . . . . 4744 1 152 . 1 1 25 25 GLY H H 1 7.553 . . . . . . . . . . . 4744 1 153 . 1 1 25 25 GLY HA2 H 1 3.283 . . . . . . . . . . . 4744 1 154 . 1 1 25 25 GLY HA3 H 1 3.949 . . . . . . . . . . . 4744 1 155 . 1 1 26 26 CYS H H 1 7.332 . . . . . . . . . . . 4744 1 156 . 1 1 26 26 CYS HA H 1 1.835 . . . . . . . . . . . 4744 1 157 . 1 1 26 26 CYS HB2 H 1 2.43 . . . . . . . . . . . 4744 1 158 . 1 1 26 26 CYS HB3 H 1 1.808 . . . . . . . . . . . 4744 1 159 . 1 1 27 27 ASP H H 1 8.438 . . . . . . . . . . . 4744 1 160 . 1 1 27 27 ASP HA H 1 5.826 . . . . . . . . . . . 4744 1 161 . 1 1 27 27 ASP HB2 H 1 3.009 . . . . . . . . . . . 4744 1 162 . 1 1 27 27 ASP HB3 H 1 3.009 . . . . . . . . . . . 4744 1 163 . 1 1 28 28 ALA H H 1 7.269 . . . . . . . . . . . 4744 1 164 . 1 1 28 28 ALA HA H 1 3.843 . . . . . . . . . . . 4744 1 165 . 1 1 28 28 ALA HB1 H 1 0.687 . . . . . . . . . . . 4744 1 166 . 1 1 28 28 ALA HB2 H 1 0.687 . . . . . . . . . . . 4744 1 167 . 1 1 28 28 ALA HB3 H 1 0.687 . . . . . . . . . . . 4744 1 168 . 1 1 29 29 CYS H H 1 7.424 . . . . . . . . . . . 4744 1 169 . 1 1 29 29 CYS HA H 1 4.586 . . . . . . . . . . . 4744 1 170 . 1 1 29 29 CYS HB2 H 1 3.219 . . . . . . . . . . . 4744 1 171 . 1 1 29 29 CYS HB3 H 1 1.061 . . . . . . . . . . . 4744 1 172 . 1 1 30 30 HIS H H 1 11.649 . . . . . . . . . . . 4744 1 173 . 1 1 30 30 HIS HA H 1 9.636 . . . . . . . . . . . 4744 1 174 . 1 1 30 30 HIS HB3 H 1 14.117 . . . . . . . . . . . 4744 1 175 . 1 1 30 30 HIS HB2 H 1 9.807 . . . . . . . . . . . 4744 1 176 . 1 1 31 31 GLU H H 1 10.865 . . . . . . . . . . . 4744 1 177 . 1 1 31 31 GLU HA H 1 5.548 . . . . . . . . . . . 4744 1 178 . 1 1 31 31 GLU HB2 H 1 2.891 . . . . . . . . . . . 4744 1 179 . 1 1 31 31 GLU HB3 H 1 2.827 . . . . . . . . . . . 4744 1 180 . 1 1 32 32 GLY H H 1 9.677 . . . . . . . . . . . 4744 1 181 . 1 1 32 32 GLY HA2 H 1 4.443 . . . . . . . . . . . 4744 1 182 . 1 1 32 32 GLY HA3 H 1 4.776 . . . . . . . . . . . 4744 1 183 . 1 1 33 33 THR H H 1 9.148 . . . . . . . . . . . 4744 1 184 . 1 1 33 33 THR HB H 1 4.403 . . . . . . . . . . . 4744 1 185 . 1 1 33 33 THR HG21 H 1 1.342 . . . . . . . . . . . 4744 1 186 . 1 1 33 33 THR HG22 H 1 1.342 . . . . . . . . . . . 4744 1 187 . 1 1 33 33 THR HG23 H 1 1.342 . . . . . . . . . . . 4744 1 188 . 1 1 33 33 THR HA H 1 4.772 . . . . . . . . . . . 4744 1 189 . 1 1 34 34 PRO HD3 H 1 0.852 . . . . . . . . . . . 4744 1 190 . 1 1 34 34 PRO HA H 1 8.365 . . . . . . . . . . . 4744 1 191 . 1 1 34 34 PRO HB2 H 1 4.837 . . . . . . . . . . . 4744 1 192 . 1 1 34 34 PRO HB3 H 1 4.775 . . . . . . . . . . . 4744 1 193 . 1 1 34 34 PRO HG2 H 1 3.441 . . . . . . . . . . . 4744 1 194 . 1 1 34 34 PRO HG3 H 1 3.39 . . . . . . . . . . . 4744 1 195 . 1 1 34 34 PRO HD2 H 1 0.171 . . . . . . . . . . . 4744 1 196 . 1 1 35 35 ALA H H 1 11.433 . . . . . . . . . . . 4744 1 197 . 1 1 35 35 ALA HA H 1 4.17 . . . . . . . . . . . 4744 1 198 . 1 1 35 35 ALA HB1 H 1 1.796 . . . . . . . . . . . 4744 1 199 . 1 1 35 35 ALA HB2 H 1 1.796 . . . . . . . . . . . 4744 1 200 . 1 1 35 35 ALA HB3 H 1 1.796 . . . . . . . . . . . 4744 1 201 . 1 1 36 36 LYS H H 1 7.513 . . . . . . . . . . . 4744 1 202 . 1 1 36 36 LYS HA H 1 0.265 . . . . . . . . . . . 4744 1 203 . 1 1 36 36 LYS HB3 H 1 0.63 . . . . . . . . . . . 4744 1 204 . 1 1 36 36 LYS HG2 H 1 0.735 . . . . . . . . . . . 4744 1 205 . 1 1 36 36 LYS HG3 H 1 0.819 . . . . . . . . . . . 4744 1 206 . 1 1 36 36 LYS HE2 H 1 2.306 . . . . . . . . . . . 4744 1 207 . 1 1 36 36 LYS HE3 H 1 2.253 . . . . . . . . . . . 4744 1 208 . 1 1 36 36 LYS HD2 H 1 0.862 . . . . . . . . . . . 4744 1 209 . 1 1 36 36 LYS HD3 H 1 0.567 . . . . . . . . . . . 4744 1 210 . 1 1 37 37 ILE H H 1 1.917 . . . . . . . . . . . 4744 1 211 . 1 1 37 37 ILE HA H 1 3.099 . . . . . . . . . . . 4744 1 212 . 1 1 37 37 ILE HG12 H 1 0.95 . . . . . . . . . . . 4744 1 213 . 1 1 37 37 ILE HG13 H 1 0.867 . . . . . . . . . . . 4744 1 214 . 1 1 38 38 ALA H H 1 7.663 . . . . . . . . . . . 4744 1 215 . 1 1 38 38 ALA HA H 1 3.068 . . . . . . . . . . . 4744 1 216 . 1 1 38 38 ALA HB1 H 1 0.669 . . . . . . . . . . . 4744 1 217 . 1 1 38 38 ALA HB2 H 1 0.669 . . . . . . . . . . . 4744 1 218 . 1 1 38 38 ALA HB3 H 1 0.669 . . . . . . . . . . . 4744 1 219 . 1 1 39 39 ILE H H 1 6.978 . . . . . . . . . . . 4744 1 220 . 1 1 39 39 ILE HA H 1 2.764 . . . . . . . . . . . 4744 1 221 . 1 1 39 39 ILE HB H 1 0.426 . . . . . . . . . . . 4744 1 222 . 1 1 40 40 ASP H H 1 6.663 . . . . . . . . . . . 4744 1 223 . 1 1 40 40 ASP HA H 1 3.376 . . . . . . . . . . . 4744 1 224 . 1 1 40 40 ASP HB2 H 1 2.289 . . . . . . . . . . . 4744 1 225 . 1 1 40 40 ASP HB3 H 1 2.094 . . . . . . . . . . . 4744 1 226 . 1 1 41 41 LYS H H 1 7.359 . . . . . . . . . . . 4744 1 227 . 1 1 41 41 LYS HA H 1 0.905 . . . . . . . . . . . 4744 1 228 . 1 1 41 41 LYS HB2 H 1 1.225 . . . . . . . . . . . 4744 1 229 . 1 1 41 41 LYS HB3 H 1 1.225 . . . . . . . . . . . 4744 1 230 . 1 1 42 42 LYS HD3 H 1 2.475 . . . . . . . . . . . 4744 1 231 . 1 1 42 42 LYS HE2 H 1 3.698 . . . . . . . . . . . 4744 1 232 . 1 1 42 42 LYS H H 1 7.933 . . . . . . . . . . . 4744 1 233 . 1 1 42 42 LYS HA H 1 6.235 . . . . . . . . . . . 4744 1 234 . 1 1 42 42 LYS HD2 H 1 3.375 . . . . . . . . . . . 4744 1 235 . 1 1 42 42 LYS HB2 H 1 2.449 . . . . . . . . . . . 4744 1 236 . 1 1 42 42 LYS HB3 H 1 2.449 . . . . . . . . . . . 4744 1 237 . 1 1 42 42 LYS HG2 H 1 2.211 . . . . . . . . . . . 4744 1 238 . 1 1 42 42 LYS HG3 H 1 2.211 . . . . . . . . . . . 4744 1 239 . 1 1 43 43 SER H H 1 8.629 . . . . . . . . . . . 4744 1 240 . 1 1 43 43 SER HA H 1 4.602 . . . . . . . . . . . 4744 1 241 . 1 1 43 43 SER HB2 H 1 3.658 . . . . . . . . . . . 4744 1 242 . 1 1 43 43 SER HB3 H 1 3.334 . . . . . . . . . . . 4744 1 243 . 1 1 44 44 ALA H H 1 8.758 . . . . . . . . . . . 4744 1 244 . 1 1 44 44 ALA HA H 1 2.308 . . . . . . . . . . . 4744 1 245 . 1 1 45 45 HIS H H 1 11.412 . . . . . . . . . . . 4744 1 246 . 1 1 45 45 HIS HA H 1 8.317 . . . . . . . . . . . 4744 1 247 . 1 1 45 45 HIS HB2 H 1 16.304 . . . . . . . . . . . 4744 1 248 . 1 1 45 45 HIS HB3 H 1 19.776 . . . . . . . . . . . 4744 1 249 . 1 1 46 46 LYS H H 1 8.833 . . . . . . . . . . . 4744 1 250 . 1 1 46 46 LYS HG2 H 1 2.473 . . . . . . . . . . . 4744 1 251 . 1 1 46 46 LYS HG3 H 1 2.314 . . . . . . . . . . . 4744 1 252 . 1 1 46 46 LYS HA H 1 5.215 . . . . . . . . . . . 4744 1 253 . 1 1 46 46 LYS HD2 H 1 3.723 . . . . . . . . . . . 4744 1 254 . 1 1 46 46 LYS HB2 H 1 2.892 . . . . . . . . . . . 4744 1 255 . 1 1 46 46 LYS HB3 H 1 2.68 . . . . . . . . . . . 4744 1 256 . 1 1 47 47 ASP H H 1 8.339 . . . . . . . . . . . 4744 1 257 . 1 1 47 47 ASP HA H 1 3.816 . . . . . . . . . . . 4744 1 258 . 1 1 47 47 ASP HB2 H 1 2.357 . . . . . . . . . . . 4744 1 259 . 1 1 47 47 ASP HB3 H 1 2.294 . . . . . . . . . . . 4744 1 260 . 1 1 48 48 ALA H H 1 7.706 . . . . . . . . . . . 4744 1 261 . 1 1 48 48 ALA HA H 1 2.251 . . . . . . . . . . . 4744 1 262 . 1 1 49 49 CYS H H 1 7.707 . . . . . . . . . . . 4744 1 263 . 1 1 49 49 CYS HA H 1 4.928 . . . . . . . . . . . 4744 1 264 . 1 1 49 49 CYS HB2 H 1 3.053 . . . . . . . . . . . 4744 1 265 . 1 1 49 49 CYS HB3 H 1 3.821 . . . . . . . . . . . 4744 1 266 . 1 1 50 50 LYS H H 1 7.042 . . . . . . . . . . . 4744 1 267 . 1 1 50 50 LYS HA H 1 4.977 . . . . . . . . . . . 4744 1 268 . 1 1 50 50 LYS HB2 H 1 1.91 . . . . . . . . . . . 4744 1 269 . 1 1 50 50 LYS HB3 H 1 2.597 . . . . . . . . . . . 4744 1 270 . 1 1 50 50 LYS HG3 H 1 1.463 . . . . . . . . . . . 4744 1 271 . 1 1 50 50 LYS HD2 H 1 1.797 . . . . . . . . . . . 4744 1 272 . 1 1 50 50 LYS HG2 H 1 2.304 . . . . . . . . . . . 4744 1 273 . 1 1 50 50 LYS HD3 H 1 1.718 . . . . . . . . . . . 4744 1 274 . 1 1 51 51 THR H H 1 8.663 . . . . . . . . . . . 4744 1 275 . 1 1 51 51 THR HA H 1 3.957 . . . . . . . . . . . 4744 1 276 . 1 1 51 51 THR HB H 1 3.732 . . . . . . . . . . . 4744 1 277 . 1 1 51 51 THR HG21 H 1 1.104 . . . . . . . . . . . 4744 1 278 . 1 1 51 51 THR HG22 H 1 1.104 . . . . . . . . . . . 4744 1 279 . 1 1 51 51 THR HG23 H 1 1.104 . . . . . . . . . . . 4744 1 280 . 1 1 52 52 CYS H H 1 7.219 . . . . . . . . . . . 4744 1 281 . 1 1 52 52 CYS HA H 1 3.743 . . . . . . . . . . . 4744 1 282 . 1 1 52 52 CYS HB2 H 1 1.144 . . . . . . . . . . . 4744 1 283 . 1 1 53 53 HIS H H 1 8.768 . . . . . . . . . . . 4744 1 284 . 1 1 53 53 HIS HB3 H 1 15.395 . . . . . . . . . . . 4744 1 285 . 1 1 53 53 HIS HB2 H 1 45.897 . . . . . . . . . . . 4744 1 286 . 1 1 54 54 LYS H H 1 8.702 . . . . . . . . . . . 4744 1 287 . 1 1 54 54 LYS HA H 1 4.624 . . . . . . . . . . . 4744 1 288 . 1 1 54 54 LYS HB2 H 1 2.357 . . . . . . . . . . . 4744 1 289 . 1 1 54 54 LYS HB3 H 1 2.296 . . . . . . . . . . . 4744 1 290 . 1 1 54 54 LYS HG2 H 1 2.106 . . . . . . . . . . . 4744 1 291 . 1 1 54 54 LYS HG3 H 1 1.974 . . . . . . . . . . . 4744 1 292 . 1 1 54 54 LYS HD2 H 1 2.191 . . . . . . . . . . . 4744 1 293 . 1 1 54 54 LYS HD3 H 1 2.006 . . . . . . . . . . . 4744 1 294 . 1 1 55 55 SER H H 1 8.016 . . . . . . . . . . . 4744 1 295 . 1 1 55 55 SER HA H 1 4.793 . . . . . . . . . . . 4744 1 296 . 1 1 55 55 SER HB3 H 1 3.998 . . . . . . . . . . . 4744 1 297 . 1 1 55 55 SER HB2 H 1 3.745 . . . . . . . . . . . 4744 1 298 . 1 1 56 56 ASN HD22 H 1 6.089 . . . . . . . . . . . 4744 1 299 . 1 1 56 56 ASN HD21 H 1 7.425 . . . . . . . . . . . 4744 1 300 . 1 1 56 56 ASN H H 1 7.967 . . . . . . . . . . . 4744 1 301 . 1 1 56 56 ASN HA H 1 4.942 . . . . . . . . . . . 4744 1 302 . 1 1 56 56 ASN HB2 H 1 2.864 . . . . . . . . . . . 4744 1 303 . 1 1 56 56 ASN HB3 H 1 2.843 . . . . . . . . . . . 4744 1 304 . 1 1 57 57 ASN H H 1 8.474 . . . . . . . . . . . 4744 1 305 . 1 1 57 57 ASN HA H 1 4.649 . . . . . . . . . . . 4744 1 306 . 1 1 57 57 ASN HB3 H 1 2.24 . . . . . . . . . . . 4744 1 307 . 1 1 57 57 ASN HB2 H 1 2.427 . . . . . . . . . . . 4744 1 308 . 1 1 57 57 ASN HD22 H 1 6.581 . . . . . . . . . . . 4744 1 309 . 1 1 57 57 ASN HD21 H 1 7.155 . . . . . . . . . . . 4744 1 310 . 1 1 58 58 GLY H H 1 9.25 . . . . . . . . . . . 4744 1 311 . 1 1 58 58 GLY HA2 H 1 5.031 . . . . . . . . . . . 4744 1 312 . 1 1 59 59 PRO HA H 1 4.559 . . . . . . . . . . . 4744 1 313 . 1 1 59 59 PRO HB3 H 1 1.307 . . . . . . . . . . . 4744 1 314 . 1 1 59 59 PRO HB2 H 1 1.221 . . . . . . . . . . . 4744 1 315 . 1 1 59 59 PRO HG2 H 1 0.125 . . . . . . . . . . . 4744 1 316 . 1 1 59 59 PRO HG3 H 1 0.125 . . . . . . . . . . . 4744 1 317 . 1 1 60 60 THR H H 1 9.037 . . . . . . . . . . . 4744 1 318 . 1 1 60 60 THR HA H 1 4.49 . . . . . . . . . . . 4744 1 319 . 1 1 60 60 THR HB H 1 1.978 . . . . . . . . . . . 4744 1 320 . 1 1 61 61 LYS H H 1 7.64 . . . . . . . . . . . 4744 1 321 . 1 1 61 61 LYS HA H 1 3.862 . . . . . . . . . . . 4744 1 322 . 1 1 61 61 LYS HB2 H 1 1.48 . . . . . . . . . . . 4744 1 323 . 1 1 61 61 LYS HB3 H 1 1.42 . . . . . . . . . . . 4744 1 324 . 1 1 61 61 LYS HG2 H 1 1.27 . . . . . . . . . . . 4744 1 325 . 1 1 61 61 LYS HG3 H 1 1.18 . . . . . . . . . . . 4744 1 326 . 1 1 61 61 LYS HD2 H 1 2.791 . . . . . . . . . . . 4744 1 327 . 1 1 61 61 LYS HD3 H 1 2.791 . . . . . . . . . . . 4744 1 328 . 1 1 62 62 CYS H H 1 7.086 . . . . . . . . . . . 4744 1 329 . 1 1 62 62 CYS HA H 1 1.829 . . . . . . . . . . . 4744 1 330 . 1 1 62 62 CYS HB2 H 1 0.204 . . . . . . . . . . . 4744 1 331 . 1 1 63 63 GLY H H 1 8.621 . . . . . . . . . . . 4744 1 332 . 1 1 63 63 GLY HA3 H 1 3.916 . . . . . . . . . . . 4744 1 333 . 1 1 63 63 GLY HA2 H 1 5.458 . . . . . . . . . . . 4744 1 334 . 1 1 64 64 GLY H H 1 7.308 . . . . . . . . . . . 4744 1 335 . 1 1 64 64 GLY HA3 H 1 2.968 . . . . . . . . . . . 4744 1 336 . 1 1 64 64 GLY HA2 H 1 3.698 . . . . . . . . . . . 4744 1 337 . 1 1 65 65 CYS H H 1 6.299 . . . . . . . . . . . 4744 1 338 . 1 1 65 65 CYS HA H 1 4.972 . . . . . . . . . . . 4744 1 339 . 1 1 65 65 CYS HB2 H 1 0.757 . . . . . . . . . . . 4744 1 340 . 1 1 65 65 CYS HB3 H 1 2.452 . . . . . . . . . . . 4744 1 341 . 1 1 67 67 ILE H H 1 10.596 . . . . . . . . . . . 4744 1 342 . 1 1 67 67 ILE HA H 1 5.477 . . . . . . . . . . . 4744 1 343 . 1 1 67 67 ILE HB H 1 3.054 . . . . . . . . . . . 4744 1 344 . 1 1 67 67 ILE HG21 H 1 1.544 . . . . . . . . . . . 4744 1 345 . 1 1 67 67 ILE HG22 H 1 1.544 . . . . . . . . . . . 4744 1 346 . 1 1 67 67 ILE HG23 H 1 1.544 . . . . . . . . . . . 4744 1 347 . 1 1 67 67 ILE HG13 H 1 2.29 . . . . . . . . . . . 4744 1 348 . 1 1 67 67 ILE HG12 H 1 2.213 . . . . . . . . . . . 4744 1 349 . 1 1 67 67 ILE HD11 H 1 1.173 . . . . . . . . . . . 4744 1 350 . 1 1 67 67 ILE HD12 H 1 1.173 . . . . . . . . . . . 4744 1 351 . 1 1 67 67 ILE HD13 H 1 1.173 . . . . . . . . . . . 4744 1 352 . 1 1 68 68 LYS H H 1 9.089 . . . . . . . . . . . 4744 1 353 . 1 1 68 68 LYS HA H 1 5.093 . . . . . . . . . . . 4744 1 354 . 1 1 68 68 LYS HG2 H 1 3.459 . . . . . . . . . . . 4744 1 355 . 1 1 68 68 LYS HB2 H 1 2.496 . . . . . . . . . . . 4744 1 356 . 1 1 68 68 LYS HB3 H 1 2.196 . . . . . . . . . . . 4744 1 357 . 1 1 68 68 LYS HG3 H 1 2.253 . . . . . . . . . . . 4744 1 stop_ save_ ################################### # 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 2 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 . 2 2 1 1 HEC 1HAA H 1 12.378 . . . . . . . . . . . 4744 2 2 . 2 2 1 1 HEC 2HAA H 1 6.802 . . . . . . . . . . . 4744 2 3 . 2 2 1 1 HEC 1HBA H 1 1.022 . . . . . . . . . . . 4744 2 4 . 2 2 1 1 HEC 2HBA H 1 0.266 . . . . . . . . . . . 4744 2 5 . 2 2 1 1 HEC HMA H 1 24.528 . . . . . . . . . . . 4744 2 6 . 2 2 1 1 HEC HHD H 1 4.703 . . . . . . . . . . . 4744 2 7 . 2 2 1 1 HEC HMB H 1 8.64 . . . . . . . . . . . 4744 2 8 . 2 2 1 1 HEC HHA H 1 1.144 . . . . . . . . . . . 4744 2 9 . 2 2 1 1 HEC HAB H 1 -1.755 . . . . . . . . . . . 4744 2 10 . 2 2 1 1 HEC HBB H 1 -0.711 . . . . . . . . . . . 4744 2 11 . 2 2 1 1 HEC HHB H 1 0.072 . . . . . . . . . . . 4744 2 12 . 2 2 1 1 HEC HBC H 1 -1.805 . . . . . . . . . . . 4744 2 13 . 2 2 1 1 HEC HAC H 1 -2.315 . . . . . . . . . . . 4744 2 14 . 2 2 1 1 HEC HHC H 1 -1.804 . . . . . . . . . . . 4744 2 15 . 2 2 1 1 HEC HMD H 1 9.227 . . . . . . . . . . . 4744 2 16 . 2 2 1 1 HEC 2HAD H 1 1.765 . . . . . . . . . . . 4744 2 17 . 2 2 1 1 HEC 1HAD H 1 1.442 . . . . . . . . . . . 4744 2 18 . 2 2 1 1 HEC 1HBD H 1 0.062 . . . . . . . . . . . 4744 2 19 . 2 2 1 1 HEC 2HBD H 1 0.108 . . . . . . . . . . . 4744 2 stop_ save_ ################################### # 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_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 3 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 . 3 2 1 1 HEC 1HAA H 1 4.561 . . . . . . . . . . . 4744 3 2 . 3 2 1 1 HEC 2HAA H 1 3.119 . . . . . . . . . . . 4744 3 3 . 3 2 1 1 HEC 1HBA H 1 -1.215 . . . . . . . . . . . 4744 3 4 . 3 2 1 1 HEC 2HBA H 1 -1.383 . . . . . . . . . . . 4744 3 5 . 3 2 1 1 HEC HMA H 1 -0.814 . . . . . . . . . . . 4744 3 6 . 3 2 1 1 HEC HMB H 1 14.633 . . . . . . . . . . . 4744 3 7 . 3 2 1 1 HEC HMC H 1 14.289 . . . . . . . . . . . 4744 3 8 . 3 2 1 1 HEC HBB H 1 -1.382 . . . . . . . . . . . 4744 3 9 . 3 2 1 1 HEC HAB H 1 -1.721 . . . . . . . . . . . 4744 3 10 . 3 2 1 1 HEC HHA H 1 8.822 . . . . . . . . . . . 4744 3 11 . 3 2 1 1 HEC HHB H 1 -1.453 . . . . . . . . . . . 4744 3 12 . 3 2 1 1 HEC HBC H 1 -0.83 . . . . . . . . . . . 4744 3 13 . 3 2 1 1 HEC HAC H 1 -0.54 . . . . . . . . . . . 4744 3 14 . 3 2 1 1 HEC HMD H 1 18.037 . . . . . . . . . . . 4744 3 15 . 3 2 1 1 HEC 1HAD H 1 17.92 . . . . . . . . . . . 4744 3 16 . 3 2 1 1 HEC 2HAD H 1 17.683 . . . . . . . . . . . 4744 3 17 . 3 2 1 1 HEC 1HBD H 1 -1.446 . . . . . . . . . . . 4744 3 18 . 3 2 1 1 HEC 2HBD H 1 -1.095 . . . . . . . . . . . 4744 3 19 . 3 2 1 1 HEC HHC H 1 10.26 . . . . . . . . . . . 4744 3 stop_ save_ ################################### # 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_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 4744 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 4 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 . 4 2 1 1 HEC HMA H 1 11.76 . . . . . . . . . . . 4744 4 2 . 4 2 1 1 HEC HMB H 1 17.031 . . . . . . . . . . . 4744 4 3 . 4 2 1 1 HEC HMC H 1 8.843 . . . . . . . . . . . 4744 4 4 . 4 2 1 1 HEC HHA H 1 -0.676 . . . . . . . . . . . 4744 4 5 . 4 2 1 1 HEC HBB H 1 2.212 . . . . . . . . . . . 4744 4 6 . 4 2 1 1 HEC HAB H 1 0.596 . . . . . . . . . . . 4744 4 7 . 4 2 1 1 HEC HHB H 1 1.793 . . . . . . . . . . . 4744 4 8 . 4 2 1 1 HEC HAC H 1 -0.555 . . . . . . . . . . . 4744 4 9 . 4 2 1 1 HEC 1HAA H 1 0.823 . . . . . . . . . . . 4744 4 10 . 4 2 1 1 HEC 2HAA H 1 3.188 . . . . . . . . . . . 4744 4 11 . 4 2 1 1 HEC 1HBA H 1 -0.863 . . . . . . . . . . . 4744 4 12 . 4 2 1 1 HEC 2HBA H 1 -1.125 . . . . . . . . . . . 4744 4 13 . 4 2 1 1 HEC HHD H 1 1.868 . . . . . . . . . . . 4744 4 14 . 4 2 1 1 HEC HA H 1 10.298 . . . . . . . . . . . 4744 4 15 . 4 2 1 1 HEC HB2 H 1 9.61 . . . . . . . . . . . 4744 4 16 . 4 2 1 1 HEC HB3 H 1 11.494 . . . . . . . . . . . 4744 4 17 . 4 2 1 1 HEC 1HAD H 1 7.178 . . . . . . . . . . . 4744 4 18 . 4 2 1 1 HEC 2HAD H 1 6.417 . . . . . . . . . . . 4744 4 19 . 4 2 1 1 HEC 1HBD H 1 -0.447 . . . . . . . . . . . 4744 4 20 . 4 2 1 1 HEC 2HBD H 1 -1.147 . . . . . . . . . . . 4744 4 21 . 4 2 1 1 HEC HMD H 1 20.169 . . . . . . . . . . . 4744 4 stop_ save_