################################### # 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 18536 _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 $chemical_shift_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 '2D DQF-COSY' . . . 18536 1 2 '2D 1H-1H TOCSY' . . . 18536 1 3 '2D 1H-1H NOESY' . . . 18536 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 CYS HA H 1 4.734 0.011 . . . . . A 1 CYS HA . 18536 1 2 . 1 1 1 1 CYS HB2 H 1 2.948 0.054 . . . . . A 1 CYS HB2 . 18536 1 3 . 1 1 1 1 CYS HB3 H 1 3.097 0.049 . . . . . A 1 CYS HB3 . 18536 1 4 . 1 1 1 1 CYS H H 1 8.416 0.002 . . . . . A 1 CYS H1 . 18536 1 5 . 1 1 2 2 GLY H H 1 8.196 0.004 . . . . . A 2 GLY H . 18536 1 6 . 1 1 2 2 GLY HA2 H 1 3.777 0.042 . . . . . A 2 GLY HA2 . 18536 1 7 . 1 1 2 2 GLY HA3 H 1 3.888 0.054 . . . . . A 2 GLY HA3 . 18536 1 8 . 1 1 3 3 GLU H H 1 7.892 0.002 . . . . . A 3 GLU H . 18536 1 9 . 1 1 3 3 GLU HA H 1 4.519 0.001 . . . . . A 3 GLU HA . 18536 1 10 . 1 1 3 3 GLU HB2 H 1 2.108 0.004 . . . . . A 3 GLU HB2 . 18536 1 11 . 1 1 3 3 GLU HB3 H 1 1.964 0.006 . . . . . A 3 GLU HB3 . 18536 1 12 . 1 1 3 3 GLU HG2 H 1 2.390 0.008 . . . . . A 3 GLU HG2 . 18536 1 13 . 1 1 3 3 GLU HG3 H 1 2.390 0.008 . . . . . A 3 GLU HG3 . 18536 1 14 . 1 1 4 4 THR H H 1 8.143 0.003 . . . . . A 4 THR H . 18536 1 15 . 1 1 4 4 THR HA H 1 4.597 0.009 . . . . . A 4 THR HA . 18536 1 16 . 1 1 4 4 THR HB H 1 4.242 0.007 . . . . . A 4 THR HB . 18536 1 17 . 1 1 4 4 THR HG21 H 1 1.114 0.003 . . . . . A 4 THR HG21 . 18536 1 18 . 1 1 4 4 THR HG22 H 1 1.114 0.003 . . . . . A 4 THR HG22 . 18536 1 19 . 1 1 4 4 THR HG23 H 1 1.114 0.003 . . . . . A 4 THR HG23 . 18536 1 20 . 1 1 5 5 CYS H H 1 8.564 0.001 . . . . . A 5 CYS H . 18536 1 21 . 1 1 5 5 CYS HA H 1 4.752 0.009 . . . . . A 5 CYS HA . 18536 1 22 . 1 1 5 5 CYS HB2 H 1 2.831 0.119 . . . . . A 5 CYS HB2 . 18536 1 23 . 1 1 5 5 CYS HB3 H 1 3.126 0.093 . . . . . A 5 CYS HB3 . 18536 1 24 . 1 1 6 6 VAL H H 1 8.369 0.005 . . . . . A 6 VAL H . 18536 1 25 . 1 1 6 6 VAL HA H 1 3.962 0.009 . . . . . A 6 VAL HA . 18536 1 26 . 1 1 6 6 VAL HB H 1 1.968 0.005 . . . . . A 6 VAL HB . 18536 1 27 . 1 1 6 6 VAL HG11 H 1 0.922 0.006 . . . . . A 6 VAL HG11 . 18536 1 28 . 1 1 6 6 VAL HG12 H 1 0.922 0.006 . . . . . A 6 VAL HG12 . 18536 1 29 . 1 1 6 6 VAL HG13 H 1 0.922 0.006 . . . . . A 6 VAL HG13 . 18536 1 30 . 1 1 7 7 GLY H H 1 8.803 0.004 . . . . . A 7 GLY H . 18536 1 31 . 1 1 7 7 GLY HA2 H 1 3.911 0.054 . . . . . A 7 GLY HA2 . 18536 1 32 . 1 1 7 7 GLY HA3 H 1 3.976 0.048 . . . . . A 7 GLY HA3 . 18536 1 33 . 1 1 8 8 GLY H H 1 8.267 0.004 . . . . . A 8 GLY H . 18536 1 34 . 1 1 8 8 GLY HA2 H 1 4.249 0.007 . . . . . A 8 GLY HA2 . 18536 1 35 . 1 1 8 8 GLY HA3 H 1 3.943 0.009 . . . . . A 8 GLY HA3 . 18536 1 36 . 1 1 9 9 THR H H 1 7.680 0.003 . . . . . A 9 THR H . 18536 1 37 . 1 1 9 9 THR HA H 1 4.624 0.004 . . . . . A 9 THR HA . 18536 1 38 . 1 1 9 9 THR HB H 1 4.124 0.005 . . . . . A 9 THR HB . 18536 1 39 . 1 1 9 9 THR HG21 H 1 1.113 0.003 . . . . . A 9 THR HG21 . 18536 1 40 . 1 1 9 9 THR HG22 H 1 1.113 0.003 . . . . . A 9 THR HG22 . 18536 1 41 . 1 1 9 9 THR HG23 H 1 1.113 0.003 . . . . . A 9 THR HG23 . 18536 1 42 . 1 1 10 10 CYS H H 1 8.068 0.001 . . . . . A 10 CYS H . 18536 1 43 . 1 1 10 10 CYS HA H 1 4.745 0.011 . . . . . A 10 CYS HA . 18536 1 44 . 1 1 10 10 CYS HB2 H 1 3.066 0.007 . . . . . A 10 CYS HB2 . 18536 1 45 . 1 1 10 10 CYS HB3 H 1 3.066 0.007 . . . . . A 10 CYS HB3 . 18536 1 46 . 1 1 11 11 ASN H H 1 8.739 0.005 . . . . . A 11 ASN H . 18536 1 47 . 1 1 11 11 ASN HA H 1 4.590 0.005 . . . . . A 11 ASN HA . 18536 1 48 . 1 1 11 11 ASN HB2 H 1 2.730 0.005 . . . . . A 11 ASN HB2 . 18536 1 49 . 1 1 11 11 ASN HB3 H 1 2.730 0.005 . . . . . A 11 ASN HB3 . 18536 1 50 . 1 1 11 11 ASN HD21 H 1 7.077 0.363 . . . . . A 11 ASN HD21 . 18536 1 51 . 1 1 12 12 THR H H 1 7.972 0.003 . . . . . A 12 THR H . 18536 1 52 . 1 1 12 12 THR HA H 1 4.531 0.004 . . . . . A 12 THR HA . 18536 1 53 . 1 1 12 12 THR HB H 1 4.111 0.006 . . . . . A 12 THR HB . 18536 1 54 . 1 1 12 12 THR HG21 H 1 1.219 0.003 . . . . . A 12 THR HG21 . 18536 1 55 . 1 1 12 12 THR HG22 H 1 1.219 0.003 . . . . . A 12 THR HG22 . 18536 1 56 . 1 1 12 12 THR HG23 H 1 1.219 0.003 . . . . . A 12 THR HG23 . 18536 1 57 . 1 1 13 13 PRO HA H 1 4.226 0.005 . . . . . A 13 PRO HA . 18536 1 58 . 1 1 13 13 PRO HB2 H 1 1.844 0.005 . . . . . A 13 PRO HB2 . 18536 1 59 . 1 1 13 13 PRO HB3 H 1 2.271 0.004 . . . . . A 13 PRO HB3 . 18536 1 60 . 1 1 13 13 PRO HG2 H 1 1.954 0.041 . . . . . A 13 PRO HG2 . 18536 1 61 . 1 1 13 13 PRO HG3 H 1 2.065 0.047 . . . . . A 13 PRO HG3 . 18536 1 62 . 1 1 13 13 PRO HD2 H 1 4.033 0.005 . . . . . A 13 PRO HD2 . 18536 1 63 . 1 1 13 13 PRO HD3 H 1 3.658 0.004 . . . . . A 13 PRO HD3 . 18536 1 64 . 1 1 14 14 GLY H H 1 8.579 0.002 . . . . . A 14 GLY H . 18536 1 65 . 1 1 14 14 GLY HA2 H 1 3.619 0.156 . . . . . A 14 GLY HA2 . 18536 1 66 . 1 1 14 14 GLY HA3 H 1 4.015 0.146 . . . . . A 14 GLY HA3 . 18536 1 67 . 1 1 15 15 CYS H H 1 7.677 0.003 . . . . . A 15 CYS H . 18536 1 68 . 1 1 15 15 CYS HA H 1 4.911 0.004 . . . . . A 15 CYS HA . 18536 1 69 . 1 1 15 15 CYS HB2 H 1 3.199 0.008 . . . . . A 15 CYS HB2 . 18536 1 70 . 1 1 15 15 CYS HB3 H 1 2.756 0.011 . . . . . A 15 CYS HB3 . 18536 1 71 . 1 1 16 16 THR H H 1 9.017 0.003 . . . . . A 16 THR H . 18536 1 72 . 1 1 16 16 THR HA H 1 4.464 0.006 . . . . . A 16 THR HA . 18536 1 73 . 1 1 16 16 THR HB H 1 3.945 0.002 . . . . . A 16 THR HB . 18536 1 74 . 1 1 16 16 THR HG21 H 1 1.052 0.003 . . . . . A 16 THR HG21 . 18536 1 75 . 1 1 16 16 THR HG22 H 1 1.052 0.003 . . . . . A 16 THR HG22 . 18536 1 76 . 1 1 16 16 THR HG23 H 1 1.052 0.003 . . . . . A 16 THR HG23 . 18536 1 77 . 1 1 17 17 CYS H H 1 9.050 0.003 . . . . . A 17 CYS H . 18536 1 78 . 1 1 17 17 CYS HA H 1 4.588 0.003 . . . . . A 17 CYS HA . 18536 1 79 . 1 1 17 17 CYS HB2 H 1 3.106 0.008 . . . . . A 17 CYS HB2 . 18536 1 80 . 1 1 17 17 CYS HB3 H 1 2.892 0.002 . . . . . A 17 CYS HB3 . 18536 1 81 . 1 1 18 18 SER H H 1 8.938 0.004 . . . . . A 18 SER H . 18536 1 82 . 1 1 18 18 SER HA H 1 4.661 0.004 . . . . . A 18 SER HA . 18536 1 83 . 1 1 18 18 SER HB2 H 1 3.667 0.035 . . . . . A 18 SER HB2 . 18536 1 84 . 1 1 18 18 SER HB3 H 1 3.800 0.032 . . . . . A 18 SER HB3 . 18536 1 85 . 1 1 19 19 TRP H H 1 8.380 0.002 . . . . . A 19 TRP H . 18536 1 86 . 1 1 19 19 TRP HA H 1 4.107 0.002 . . . . . A 19 TRP HA . 18536 1 87 . 1 1 19 19 TRP HB2 H 1 3.212 0.007 . . . . . A 19 TRP HB2 . 18536 1 88 . 1 1 19 19 TRP HB3 H 1 3.212 0.007 . . . . . A 19 TRP HB3 . 18536 1 89 . 1 1 19 19 TRP HD1 H 1 7.191 0.002 . . . . . A 19 TRP HD1 . 18536 1 90 . 1 1 19 19 TRP HE1 H 1 10.300 0.002 . . . . . A 19 TRP HE1 . 18536 1 91 . 1 1 19 19 TRP HE3 H 1 7.414 0.001 . . . . . A 19 TRP HE3 . 18536 1 92 . 1 1 19 19 TRP HZ2 H 1 7.481 0.005 . . . . . A 19 TRP HZ2 . 18536 1 93 . 1 1 20 20 PRO HA H 1 3.366 0.004 . . . . . A 20 PRO HA . 18536 1 94 . 1 1 20 20 PRO HB2 H 1 1.580 0.239 . . . . . A 20 PRO HB2 . 18536 1 95 . 1 1 20 20 PRO HB3 H 1 0.344 0.540 . . . . . A 20 PRO HB3 . 18536 1 96 . 1 1 20 20 PRO HG2 H 1 1.305 0.041 . . . . . A 20 PRO HG2 . 18536 1 97 . 1 1 20 20 PRO HG3 H 1 1.407 0.032 . . . . . A 20 PRO HG3 . 18536 1 98 . 1 1 20 20 PRO HD2 H 1 3.244 0.007 . . . . . A 20 PRO HD2 . 18536 1 99 . 1 1 20 20 PRO HD3 H 1 3.175 0.004 . . . . . A 20 PRO HD3 . 18536 1 100 . 1 1 21 21 VAL H H 1 8.226 0.004 . . . . . A 21 VAL H . 18536 1 101 . 1 1 21 21 VAL HA H 1 4.236 0.008 . . . . . A 21 VAL HA . 18536 1 102 . 1 1 21 21 VAL HB H 1 2.059 0.009 . . . . . A 21 VAL HB . 18536 1 103 . 1 1 21 21 VAL HG11 H 1 0.775 0.005 . . . . . A 21 VAL HG11 . 18536 1 104 . 1 1 21 21 VAL HG12 H 1 0.775 0.005 . . . . . A 21 VAL HG12 . 18536 1 105 . 1 1 21 21 VAL HG13 H 1 0.775 0.005 . . . . . A 21 VAL HG13 . 18536 1 106 . 1 1 21 21 VAL HG21 H 1 0.775 0.005 . . . . . A 21 VAL HG21 . 18536 1 107 . 1 1 21 21 VAL HG22 H 1 0.775 0.005 . . . . . A 21 VAL HG22 . 18536 1 108 . 1 1 21 21 VAL HG23 H 1 0.775 0.005 . . . . . A 21 VAL HG23 . 18536 1 109 . 1 1 22 22 CYS H H 1 7.975 0.002 . . . . . A 22 CYS H . 18536 1 110 . 1 1 22 22 CYS HA H 1 4.987 0.004 . . . . . A 22 CYS HA . 18536 1 111 . 1 1 22 22 CYS HB2 H 1 3.089 0.011 . . . . . A 22 CYS HB2 . 18536 1 112 . 1 1 22 22 CYS HB3 H 1 2.728 0.008 . . . . . A 22 CYS HB3 . 18536 1 113 . 1 1 23 23 GLY H H 1 8.748 0.007 . . . . . A 23 GLY H . 18536 1 114 . 1 1 23 23 GLY HA2 H 1 3.862 0.128 . . . . . A 23 GLY HA2 . 18536 1 115 . 1 1 23 23 GLY HA3 H 1 4.281 0.147 . . . . . A 23 GLY HA3 . 18536 1 116 . 1 1 24 24 HIS H H 1 8.346 0.002 . . . . . A 24 HIS H . 18536 1 117 . 1 1 24 24 HIS HA H 1 4.771 0.008 . . . . . A 24 HIS HA . 18536 1 118 . 1 1 24 24 HIS HB2 H 1 3.086 0.006 . . . . . A 24 HIS HB2 . 18536 1 119 . 1 1 24 24 HIS HB3 H 1 2.947 0.007 . . . . . A 24 HIS HB3 . 18536 1 120 . 1 1 24 24 HIS HD2 H 1 6.977 0.001 . . . . . A 24 HIS HD2 . 18536 1 121 . 1 1 24 24 HIS HE1 H 1 8.417 0.004 . . . . . A 24 HIS HE1 . 18536 1 122 . 1 1 25 25 PHE H H 1 8.411 0.005 . . . . . A 25 PHE H . 18536 1 123 . 1 1 25 25 PHE HA H 1 4.461 0.004 . . . . . A 25 PHE HA . 18536 1 124 . 1 1 25 25 PHE HB2 H 1 2.874 0.009 . . . . . A 25 PHE HB2 . 18536 1 125 . 1 1 25 25 PHE HB3 H 1 2.874 0.009 . . . . . A 25 PHE HB3 . 18536 1 126 . 1 1 25 25 PHE HD1 H 1 7.135 0.003 . . . . . A 25 PHE HD1 . 18536 1 127 . 1 1 25 25 PHE HD2 H 1 7.135 0.003 . . . . . A 25 PHE HD2 . 18536 1 128 . 1 1 26 26 ARG H H 1 8.274 0.003 . . . . . A 26 ARG H . 18536 1 129 . 1 1 26 26 ARG HA H 1 3.879 0.003 . . . . . A 26 ARG HA . 18536 1 130 . 1 1 26 26 ARG HB2 H 1 1.525 0.005 . . . . . A 26 ARG HB2 . 18536 1 131 . 1 1 26 26 ARG HB3 H 1 1.526 0.005 . . . . . A 26 ARG HB3 . 18536 1 132 . 1 1 26 26 ARG HG2 H 1 1.032 0.012 . . . . . A 26 ARG HG2 . 18536 1 133 . 1 1 26 26 ARG HG3 H 1 1.032 0.012 . . . . . A 26 ARG HG3 . 18536 1 134 . 1 1 26 26 ARG HD2 H 1 2.885 0.009 . . . . . A 26 ARG HD2 . 18536 1 135 . 1 1 26 26 ARG HD3 H 1 2.885 0.009 . . . . . A 26 ARG HD3 . 18536 1 136 . 1 1 26 26 ARG HE H 1 6.932 0.002 . . . . . A 26 ARG HE . 18536 1 137 . 1 1 27 27 TRP H H 1 7.699 0.008 . . . . . A 27 TRP H . 18536 1 138 . 1 1 27 27 TRP HA H 1 4.677 0.004 . . . . . A 27 TRP HA . 18536 1 139 . 1 1 27 27 TRP HB2 H 1 3.253 0.005 . . . . . A 27 TRP HB2 . 18536 1 140 . 1 1 27 27 TRP HB3 H 1 3.124 0.006 . . . . . A 27 TRP HB3 . 18536 1 141 . 1 1 27 27 TRP HD1 H 1 7.101 0.006 . . . . . A 27 TRP HD1 . 18536 1 142 . 1 1 27 27 TRP HE1 H 1 10.032 0.004 . . . . . A 27 TRP HE1 . 18536 1 143 . 1 1 27 27 TRP HE3 H 1 7.469 0.006 . . . . . A 27 TRP HE3 . 18536 1 144 . 1 1 27 27 TRP HZ2 H 1 7.323 0.001 . . . . . A 27 TRP HZ2 . 18536 1 145 . 1 1 28 28 GLY H H 1 7.922 0.002 . . . . . A 28 GLY H . 18536 1 146 . 1 1 28 28 GLY HA2 H 1 3.892 0.033 . . . . . A 28 GLY HA2 . 18536 1 147 . 1 1 28 28 GLY HA3 H 1 3.976 0.036 . . . . . A 28 GLY HA3 . 18536 1 148 . 1 1 29 29 VAL H H 1 8.109 0.001 . . . . . A 29 VAL H . 18536 1 149 . 1 1 29 29 VAL HA H 1 4.225 0.006 . . . . . A 29 VAL HA . 18536 1 150 . 1 1 29 29 VAL HB H 1 2.165 0.005 . . . . . A 29 VAL HB . 18536 1 151 . 1 1 29 29 VAL HG11 H 1 0.867 0.011 . . . . . A 29 VAL HG11 . 18536 1 152 . 1 1 29 29 VAL HG12 H 1 0.867 0.011 . . . . . A 29 VAL HG12 . 18536 1 153 . 1 1 29 29 VAL HG13 H 1 0.867 0.011 . . . . . A 29 VAL HG13 . 18536 1 154 . 1 1 29 29 VAL HG21 H 1 0.873 0.000 . . . . . A 29 VAL HG21 . 18536 1 155 . 1 1 29 29 VAL HG22 H 1 0.873 0.000 . . . . . A 29 VAL HG22 . 18536 1 156 . 1 1 29 29 VAL HG23 H 1 0.873 0.000 . . . . . A 29 VAL HG23 . 18536 1 stop_ save_