################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52410 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AtREM64 _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 $chem_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 1H-13C HSQC' . . . 52410 1 2 '2D 1H-1H TOCSY' . . . 52410 1 3 '2D 1H-1H NOESY' . . . 52410 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52410 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 THR H H 1 8.071 0.003 . 1 . . 33 . . 1 THR H . 52410 1 2 . 1 . 1 1 1 THR HA H 1 4.478 0.002 . 1 . . 35 . . 1 THR HA . 52410 1 3 . 1 . 1 1 1 THR HB H 1 4.034 0.0 . 1 . . 34 . . 1 THR HB . 52410 1 4 . 1 . 1 1 1 THR HG21 H 1 1.137 0.001 . 1 . . 104 . . 1 THR HG21 . 52410 1 5 . 1 . 1 1 1 THR HG22 H 1 1.137 0.001 . 1 . . 104 . . 1 THR HG22 . 52410 1 6 . 1 . 1 1 1 THR HG23 H 1 1.137 0.001 . 1 . . 104 . . 1 THR HG23 . 52410 1 7 . 1 . 1 1 1 THR N N 15 122.146 . . 1 . . 191 . . 1 THR N . 52410 1 8 . 1 . 1 2 2 PRO HA H 1 4.272 0.002 . 1 . . 92 . . 2 PRO HA . 52410 1 9 . 1 . 1 2 2 PRO HB2 H 1 1.638 0.005 . 2 . . 91 . . 2 PRO HB2 . 52410 1 10 . 1 . 1 2 2 PRO HB3 H 1 2.104 0.004 . 2 . . 90 . . 2 PRO HB3 . 52410 1 11 . 1 . 1 2 2 PRO HG2 H 1 1.836 0.016 . 1 . . 88 . . 2 PRO HG2 . 52410 1 12 . 1 . 1 2 2 PRO HD2 H 1 3.552 0.005 . 2 . . 89 . . 2 PRO HD2 . 52410 1 13 . 1 . 1 2 2 PRO HD3 H 1 3.737 0.005 . 2 . . 87 . . 2 PRO HD3 . 52410 1 14 . 1 . 1 3 3 PHE H H 1 8.061 0.002 . 1 . . 70 . . 3 PHE H . 52410 1 15 . 1 . 1 3 3 PHE HA H 1 4.484 0.001 . 1 . . 106 . . 3 PHE HA . 52410 1 16 . 1 . 1 3 3 PHE HB2 H 1 2.978 0.008 . 2 . . 73 . . 3 PHE HB2 . 52410 1 17 . 1 . 1 3 3 PHE HB3 H 1 3.034 0.001 . 2 . . 72 . . 3 PHE HB3 . 52410 1 18 . 1 . 1 3 3 PHE HD1 H 1 7.160 0.002 . 1 . . 154 . . 3 PHE HD1 . 52410 1 19 . 1 . 1 3 3 PHE HD2 H 1 7.160 0.002 . 1 . . 154 . . 3 PHE HD2 . 52410 1 20 . 1 . 1 3 3 PHE HE1 H 1 7.269 0.002 . 1 . . 153 . . 3 PHE HE1 . 52410 1 21 . 1 . 1 3 3 PHE HE2 H 1 7.269 0.002 . 1 . . 153 . . 3 PHE HE2 . 52410 1 22 . 1 . 1 3 3 PHE HZ H 1 7.223 0.001 . 1 . . 152 . . 3 PHE HZ . 52410 1 23 . 1 . 1 3 3 PHE N N 15 119.629 . . 1 . . 71 . . 3 PHE N . 52410 1 24 . 1 . 1 4 4 MET H H 1 8.027 0.001 . 1 . . 74 . . 4 MET H . 52410 1 25 . 1 . 1 4 4 MET HA H 1 4.398 0.005 . 1 . . 76 . . 4 MET HA . 52410 1 26 . 1 . 1 4 4 MET HB2 H 1 1.962 0.005 . 2 . . 80 . . 4 MET HB2 . 52410 1 27 . 1 . 1 4 4 MET HB3 H 1 1.865 0.001 . 2 . . 77 . . 4 MET HB3 . 52410 1 28 . 1 . 1 4 4 MET HG2 H 1 2.372 0.01 . 2 . . 79 . . 4 MET HG2 . 52410 1 29 . 1 . 1 4 4 MET HG3 H 1 2.443 0.01 . 2 . . 78 . . 4 MET HG3 . 52410 1 30 . 1 . 1 4 4 MET N N 15 121.979 . . 1 . . 75 . . 4 MET N . 52410 1 31 . 1 . 1 5 5 THR H H 1 8.048 0.005 . 1 . . 29 . . 5 THR H . 52410 1 32 . 1 . 1 5 5 THR HA H 1 4.164 0.002 . 1 . . 103 . . 5 THR HA . 52410 1 33 . 1 . 1 5 5 THR HB H 1 4.052 0.002 . 1 . . 30 . . 5 THR HB . 52410 1 34 . 1 . 1 5 5 THR HG21 H 1 1.055 0.002 . 1 . . 31 . . 5 THR HG21 . 52410 1 35 . 1 . 1 5 5 THR HG22 H 1 1.055 0.002 . 1 . . 31 . . 5 THR HG22 . 52410 1 36 . 1 . 1 5 5 THR HG23 H 1 1.055 0.002 . 1 . . 31 . . 5 THR HG23 . 52410 1 37 . 1 . 1 5 5 THR N N 15 115.363 . . 1 . . 32 . . 5 THR N . 52410 1 38 . 1 . 1 6 6 CYS H H 1 8.121 0.002 . 1 . . 1 . . 6 CYS H . 52410 1 39 . 1 . 1 6 6 CYS HA H 1 4.363 0.003 . 1 . . 2 . . 6 CYS HA . 52410 1 40 . 1 . 1 6 6 CYS HB2 H 1 2.738 0.004 . 1 . . 962 . . 6 CYS HB2 . 52410 1 41 . 1 . 1 6 6 CYS N N 15 120.942 . . 1 . . 14 . . 6 CYS N . 52410 1 42 . 1 . 1 7 7 PHE H H 1 8.174 0.008 . 1 . . 65 . . 7 PHE H . 52410 1 43 . 1 . 1 7 7 PHE HA H 1 4.557 0.003 . 1 . . 67 . . 7 PHE HA . 52410 1 44 . 1 . 1 7 7 PHE HB2 H 1 3.059 0.002 . 2 . . 69 . . 7 PHE HB2 . 52410 1 45 . 1 . 1 7 7 PHE HB3 H 1 2.882 0.004 . 2 . . 68 . . 7 PHE HB3 . 52410 1 46 . 1 . 1 7 7 PHE HD1 H 1 7.155 0.006 . 1 . . 149 . . 7 PHE HD1 . 52410 1 47 . 1 . 1 7 7 PHE HD2 H 1 7.155 0.006 . 1 . . 149 . . 7 PHE HD2 . 52410 1 48 . 1 . 1 7 7 PHE HE1 H 1 7.251 0.004 . 1 . . 150 . . 7 PHE HE1 . 52410 1 49 . 1 . 1 7 7 PHE HE2 H 1 7.251 0.004 . 1 . . 150 . . 7 PHE HE2 . 52410 1 50 . 1 . 1 7 7 PHE HZ H 1 7.202 0.001 . 1 . . 151 . . 7 PHE HZ . 52410 1 51 . 1 . 1 7 7 PHE N N 15 122.863 . . 1 . . 66 . . 7 PHE N . 52410 1 52 . 1 . 1 8 8 ALA H H 1 8.004 0.003 . 1 . . 18 . . 8 ALA H . 52410 1 53 . 1 . 1 8 8 ALA HA H 1 4.478 0.006 . 1 . . 21 . . 8 ALA HA . 52410 1 54 . 1 . 1 8 8 ALA HB1 H 1 1.219 0.006 . 1 . . 19 . . 8 ALA HB1 . 52410 1 55 . 1 . 1 8 8 ALA HB2 H 1 1.219 0.006 . 1 . . 19 . . 8 ALA HB2 . 52410 1 56 . 1 . 1 8 8 ALA HB3 H 1 1.219 0.006 . 1 . . 19 . . 8 ALA HB3 . 52410 1 57 . 1 . 1 8 8 ALA N N 15 127.028 . . 1 . . 22 . . 8 ALA N . 52410 1 58 . 1 . 1 9 9 PRO HA H 1 4.275 0.004 . 1 . . 96 . . 9 PRO HA . 52410 1 59 . 1 . 1 9 9 PRO HB2 H 1 2.192 0.007 . 2 . . 98 . . 9 PRO HB2 . 52410 1 60 . 1 . 1 9 9 PRO HB3 H 1 1.780 0.001 . 2 . . 97 . . 9 PRO HB3 . 52410 1 61 . 1 . 1 9 9 PRO HG2 H 1 1.908 0.006 . 1 . . 94 . . 9 PRO HG2 . 52410 1 62 . 1 . 1 9 9 PRO HD2 H 1 3.504 0.008 . 2 . . 95 . . 9 PRO HD2 . 52410 1 63 . 1 . 1 9 9 PRO HD3 H 1 3.574 0.006 . 2 . . 93 . . 9 PRO HD3 . 52410 1 64 . 1 . 1 10 10 ARG H H 1 8.343 0.002 . 1 . . 48 . . 10 ARG H . 52410 1 65 . 1 . 1 10 10 ARG HA H 1 4.231 0.005 . 1 . . 51 . . 10 ARG HA . 52410 1 66 . 1 . 1 10 10 ARG HB2 H 1 1.678 0.001 . 2 . . 145 . . 10 ARG HB2 . 52410 1 67 . 1 . 1 10 10 ARG HB3 H 1 1.741 0.004 . 2 . . 144 . . 10 ARG HB3 . 52410 1 68 . 1 . 1 10 10 ARG HG2 H 1 1.528 0.002 . 2 . . 102 . . 10 ARG HG2 . 52410 1 69 . 1 . 1 10 10 ARG HG3 H 1 1.582 0.001 . 2 . . 101 . . 10 ARG HG3 . 52410 1 70 . 1 . 1 10 10 ARG HD2 H 1 3.113 0.003 . 1 . . 50 . . 10 ARG HD2 . 52410 1 71 . 1 . 1 10 10 ARG HE H 1 7.161 0.003 . 1 . . 100 . . 10 ARG HE . 52410 1 72 . 1 . 1 10 10 ARG N N 15 121.508 . . 1 . . 49 . . 10 ARG N . 52410 1 73 . 1 . 1 11 11 VAL H H 1 8.113 0.002 . 1 . . 3 . . 11 VAL H . 52410 1 74 . 1 . 1 11 11 VAL HA H 1 4.018 0.006 . 1 . . 4 . . 11 VAL HA . 52410 1 75 . 1 . 1 11 11 VAL HB H 1 1.965 0.004 . 1 . . 5 . . 11 VAL HB . 52410 1 76 . 1 . 1 11 11 VAL HG21 H 1 0.825 0.003 . 1 . . 716 . . 11 VAL HG21 . 52410 1 77 . 1 . 1 11 11 VAL HG22 H 1 0.825 0.003 . 1 . . 716 . . 11 VAL HG22 . 52410 1 78 . 1 . 1 11 11 VAL HG23 H 1 0.825 0.003 . 1 . . 716 . . 11 VAL HG23 . 52410 1 79 . 1 . 1 11 11 VAL N N 15 121.380 . . 1 . . 12 . . 11 VAL N . 52410 1 80 . 1 . 1 12 12 ASP H H 1 8.468 0.004 . 1 . . 24 . . 12 ASP H . 52410 1 81 . 1 . 1 12 12 ASP HA H 1 4.602 0.011 . 1 . . 25 . . 12 ASP HA . 52410 1 82 . 1 . 1 12 12 ASP HB2 H 1 2.632 0.007 . 2 . . 27 . . 12 ASP HB2 . 52410 1 83 . 1 . 1 12 12 ASP HB3 H 1 2.740 0.007 . 2 . . 26 . . 12 ASP HB3 . 52410 1 84 . 1 . 1 12 12 ASP N N 15 123.546 . . 1 . . 28 . . 12 ASP N . 52410 1 85 . 1 . 1 13 13 CYS H H 1 8.273 0.007 . 1 . . 57 . . 13 CYS H . 52410 1 86 . 1 . 1 13 13 CYS HA H 1 4.412 0.001 . 1 . . 105 . . 13 CYS HA . 52410 1 87 . 1 . 1 13 13 CYS HB2 H 1 2.844 0.005 . 1 . . 60 . . 13 CYS HB2 . 52410 1 88 . 1 . 1 13 13 CYS N N 15 120.584 . . 1 . . 58 . . 13 CYS N . 52410 1 89 . 1 . 1 14 14 ARG H H 1 8.313 0.006 . 1 . . 52 . . 14 ARG H . 52410 1 90 . 1 . 1 14 14 ARG HA H 1 4.219 0.002 . 1 . . 56 . . 14 ARG HA . 52410 1 91 . 1 . 1 14 14 ARG HB2 H 1 1.697 0.001 . 2 . . 147 . . 14 ARG HB2 . 52410 1 92 . 1 . 1 14 14 ARG HB3 H 1 1.765 0.002 . 2 . . 146 . . 14 ARG HB3 . 52410 1 93 . 1 . 1 14 14 ARG HG2 H 1 1.575 0.0 . 2 . . 148 . . 14 ARG HG2 . 52410 1 94 . 1 . 1 14 14 ARG HG3 H 1 1.549 0.0 . 2 . . 54 . . 14 ARG HG3 . 52410 1 95 . 1 . 1 14 14 ARG HD2 H 1 3.109 0.005 . 1 . . 55 . . 14 ARG HD2 . 52410 1 96 . 1 . 1 14 14 ARG HE H 1 7.193 0.001 . 1 . . 99 . . 14 ARG HE . 52410 1 97 . 1 . 1 14 14 ARG N N 15 123.349 . . 1 . . 53 . . 14 ARG N . 52410 1 98 . 1 . 1 15 15 LYS H H 1 8.239 0.002 . 1 . . 61 . . 15 LYS H . 52410 1 99 . 1 . 1 15 15 LYS HA H 1 4.255 0.005 . 1 . . 63 . . 15 LYS HA . 52410 1 100 . 1 . 1 15 15 LYS HB2 H 1 1.674 0.001 . 2 . . 82 . . 15 LYS HB2 . 52410 1 101 . 1 . 1 15 15 LYS HB3 H 1 1.762 0.004 . 2 . . 81 . . 15 LYS HB3 . 52410 1 102 . 1 . 1 15 15 LYS HG2 H 1 1.333 0.008 . 2 . . 85 . . 15 LYS HG2 . 52410 1 103 . 1 . 1 15 15 LYS HG3 H 1 1.371 0.01 . 2 . . 84 . . 15 LYS HG3 . 52410 1 104 . 1 . 1 15 15 LYS HD2 H 1 1.588 0.003 . 1 . . 83 . . 15 LYS HD2 . 52410 1 105 . 1 . 1 15 15 LYS HE2 H 1 2.904 0.001 . 1 . . 64 . . 15 LYS HE2 . 52410 1 106 . 1 . 1 15 15 LYS HZ1 H 1 7.435 0.002 . 1 . . 86 . . 15 LYS HZ1 . 52410 1 107 . 1 . 1 15 15 LYS HZ2 H 1 7.435 0.002 . 1 . . 86 . . 15 LYS HZ2 . 52410 1 108 . 1 . 1 15 15 LYS HZ3 H 1 7.435 0.002 . 1 . . 86 . . 15 LYS HZ3 . 52410 1 109 . 1 . 1 15 15 LYS N N 15 122.665 . . 1 . . 62 . . 15 LYS N . 52410 1 110 . 1 . 1 16 16 SER H H 1 8.291 0.005 . 1 . . 40 . . 16 SER H . 52410 1 111 . 1 . 1 16 16 SER HA H 1 4.384 0.007 . 1 . . 42 . . 16 SER HA . 52410 1 112 . 1 . 1 16 16 SER HB2 H 1 3.773 0.002 . 2 . . 108 . . 16 SER HB2 . 52410 1 113 . 1 . 1 16 16 SER HB3 H 1 3.827 0.0 . 2 . . 43 . . 16 SER HB3 . 52410 1 114 . 1 . 1 16 16 SER N N 15 117.288 . . 1 . . 41 . . 16 SER N . 52410 1 115 . 1 . 1 17 17 SER H H 1 8.348 0.001 . 1 . . 36 . . 17 SER H . 52410 1 116 . 1 . 1 17 17 SER HA H 1 4.404 0.005 . 1 . . 37 . . 17 SER HA . 52410 1 117 . 1 . 1 17 17 SER HB2 H 1 3.849 0.002 . 2 . . 109 . . 17 SER HB2 . 52410 1 118 . 1 . 1 17 17 SER HB3 H 1 3.791 0.004 . 2 . . 38 . . 17 SER HB3 . 52410 1 119 . 1 . 1 17 17 SER N N 15 117.863 . . 1 . . 39 . . 17 SER N . 52410 1 120 . 1 . 1 18 18 SER H H 1 8.241 0.006 . 1 . . 44 . . 18 SER H . 52410 1 121 . 1 . 1 18 18 SER HA H 1 4.359 0.012 . 1 . . 46 . . 18 SER HA . 52410 1 122 . 1 . 1 18 18 SER HB2 H 1 3.753 0.009 . 2 . . 107 . . 18 SER HB2 . 52410 1 123 . 1 . 1 18 18 SER HB3 H 1 3.810 0.013 . 2 . . 45 . . 18 SER HB3 . 52410 1 124 . 1 . 1 18 18 SER N N 15 117.678 . . 1 . . 47 . . 18 SER N . 52410 1 125 . 1 . 1 19 19 ALA H H 1 8.203 0.003 . 1 . . 15 . . 19 ALA H . 52410 1 126 . 1 . 1 19 19 ALA HA H 1 4.229 0.006 . 1 . . 16 . . 19 ALA HA . 52410 1 127 . 1 . 1 19 19 ALA HB1 H 1 1.307 0.014 . 1 . . 17 . . 19 ALA HB1 . 52410 1 128 . 1 . 1 19 19 ALA HB2 H 1 1.307 0.014 . 1 . . 17 . . 19 ALA HB2 . 52410 1 129 . 1 . 1 19 19 ALA HB3 H 1 1.307 0.014 . 1 . . 17 . . 19 ALA HB3 . 52410 1 130 . 1 . 1 19 19 ALA N N 15 125.966 . . 1 . . 23 . . 19 ALA N . 52410 1 131 . 1 . 1 20 20 LEU H H 1 8.009 0.002 . 1 . . 7 . . 20 LEU H . 52410 1 132 . 1 . 1 20 20 LEU HA H 1 4.182 0.009 . 1 . . 11 . . 20 LEU HA . 52410 1 133 . 1 . 1 20 20 LEU HB2 H 1 1.565 0.004 . 1 . . 9 . . 20 LEU HB2 . 52410 1 134 . 1 . 1 20 20 LEU HG H 1 1.502 0.003 . 1 . . 10 . . 20 LEU HG . 52410 1 135 . 1 . 1 20 20 LEU HD11 H 1 0.780 0.004 . 2 . . 6 . . 20 LEU HD11 . 52410 1 136 . 1 . 1 20 20 LEU HD12 H 1 0.780 0.004 . 2 . . 6 . . 20 LEU HD12 . 52410 1 137 . 1 . 1 20 20 LEU HD13 H 1 0.780 0.004 . 2 . . 6 . . 20 LEU HD13 . 52410 1 138 . 1 . 1 20 20 LEU HD21 H 1 0.834 0.007 . 2 . . 8 . . 20 LEU HD21 . 52410 1 139 . 1 . 1 20 20 LEU HD22 H 1 0.834 0.007 . 2 . . 8 . . 20 LEU HD22 . 52410 1 140 . 1 . 1 20 20 LEU HD23 H 1 0.834 0.007 . 2 . . 8 . . 20 LEU HD23 . 52410 1 141 . 1 . 1 20 20 LEU N N 15 121.468 . . 1 . . 13 . . 20 LEU N . 52410 1 stop_ save_