################################### # 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 25174 _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 2 '2D 1H-1H TOCSY' . . . 25174 1 3 '2D 1H-15N HSQC' . . . 25174 1 4 '2D 1H-13C HSQC' . . . 25174 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 GLY HA2 H 1 3.931 0.006 . . . . . A 1 GLY HA2 . 25174 1 2 . 1 1 1 1 GLY HA3 H 1 3.962 0.004 . . . . . A 1 GLY HA3 . 25174 1 3 . 1 1 1 1 GLY CA C 13 43.363 0.000 . . . . . A 1 GLY CA . 25174 1 4 . 1 1 2 2 ABA CA C 13 56.334 0.000 . . . . . A 2 ABA CA . 25174 1 5 . 1 1 2 2 ABA CB C 13 31.669 0.032 . . . . . A 2 ABA CB . 25174 1 6 . 1 1 2 2 ABA CG C 13 129.248 0.000 . . . . . A 2 ABA CG . 25174 1 7 . 1 1 2 2 ABA H H 1 8.767 0.002 . . . . . A 2 ABA H . 25174 1 8 . 1 1 2 2 ABA HA H 1 4.667 0.003 . . . . . A 2 ABA HA . 25174 1 9 . 1 1 2 2 ABA HB2 H 1 2.602 0.004 . . . . . A 2 ABA HB2 . 25174 1 10 . 1 1 2 2 ABA HB3 H 1 2.728 0.005 . . . . . A 2 ABA HB3 . 25174 1 11 . 1 1 2 2 ABA HG1 H 1 5.634 0.003 . . . . . A 2 ABA HG1 . 25174 1 12 . 1 1 2 2 ABA HG2 H 1 5.634 0.003 . . . . . A 2 ABA HG2 . 25174 1 13 . 1 1 2 2 ABA HG3 H 1 5.634 0.003 . . . . . A 2 ABA HG3 . 25174 1 14 . 1 1 2 2 ABA N N 15 119.007 0.000 . . . . . A 2 ABA N . 25174 1 15 . 1 1 3 3 CYS H H 1 8.158 0.002 . . . . . A 3 CYS H . 25174 1 16 . 1 1 3 3 CYS HA H 1 4.452 0.003 . . . . . A 3 CYS HA . 25174 1 17 . 1 1 3 3 CYS HB2 H 1 3.380 0.003 . . . . . A 3 CYS HB2 . 25174 1 18 . 1 1 3 3 CYS HB3 H 1 2.986 0.002 . . . . . A 3 CYS HB3 . 25174 1 19 . 1 1 3 3 CYS CA C 13 56.965 0.000 . . . . . A 3 CYS CA . 25174 1 20 . 1 1 3 3 CYS CB C 13 41.372 0.043 . . . . . A 3 CYS CB . 25174 1 21 . 1 1 3 3 CYS N N 15 115.656 0.000 . . . . . A 3 CYS N . 25174 1 22 . 1 1 4 4 SER H H 1 8.554 0.004 . . . . . A 4 SER H . 25174 1 23 . 1 1 4 4 SER HA H 1 4.369 0.000 . . . . . A 4 SER HA . 25174 1 24 . 1 1 4 4 SER HB2 H 1 3.980 0.004 . . . . . A 4 SER HB2 . 25174 1 25 . 1 1 4 4 SER CA C 13 58.608 0.000 . . . . . A 4 SER CA . 25174 1 26 . 1 1 4 4 SER CB C 13 62.908 0.000 . . . . . A 4 SER CB . 25174 1 27 . 1 1 4 4 SER N N 15 114.552 0.000 . . . . . A 4 SER N . 25174 1 28 . 1 1 5 5 ASP H H 1 7.937 0.002 . . . . . A 5 ASP H . 25174 1 29 . 1 1 5 5 ASP HA H 1 5.096 0.002 . . . . . A 5 ASP HA . 25174 1 30 . 1 1 5 5 ASP HB2 H 1 3.083 0.007 . . . . . A 5 ASP HB2 . 25174 1 31 . 1 1 5 5 ASP HB3 H 1 2.788 0.009 . . . . . A 5 ASP HB3 . 25174 1 32 . 1 1 5 5 ASP CA C 13 50.787 0.000 . . . . . A 5 ASP CA . 25174 1 33 . 1 1 5 5 ASP CB C 13 40.748 0.001 . . . . . A 5 ASP CB . 25174 1 34 . 1 1 5 5 ASP N N 15 121.374 0.000 . . . . . A 5 ASP N . 25174 1 35 . 1 1 6 6 PRO HA H 1 4.320 0.007 . . . . . A 6 PRO HA . 25174 1 36 . 1 1 6 6 PRO HB2 H 1 2.398 0.002 . . . . . A 6 PRO HB2 . 25174 1 37 . 1 1 6 6 PRO HB3 H 1 1.964 0.007 . . . . . A 6 PRO HB3 . 25174 1 38 . 1 1 6 6 PRO HG2 H 1 2.035 0.010 . . . . . A 6 PRO HG2 . 25174 1 39 . 1 1 6 6 PRO HG3 H 1 2.064 0.005 . . . . . A 6 PRO HG3 . 25174 1 40 . 1 1 6 6 PRO HD2 H 1 3.921 0.005 . . . . . A 6 PRO HD2 . 25174 1 41 . 1 1 6 6 PRO CA C 13 64.894 0.000 . . . . . A 6 PRO CA . 25174 1 42 . 1 1 6 6 PRO CB C 13 32.316 0.006 . . . . . A 6 PRO CB . 25174 1 43 . 1 1 6 6 PRO CG C 13 27.454 0.000 . . . . . A 6 PRO CG . 25174 1 44 . 1 1 6 6 PRO CD C 13 51.163 0.000 . . . . . A 6 PRO CD . 25174 1 45 . 1 1 7 7 ARG H H 1 8.115 0.002 . . . . . A 7 ARG H . 25174 1 46 . 1 1 7 7 ARG HA H 1 4.217 0.002 . . . . . A 7 ARG HA . 25174 1 47 . 1 1 7 7 ARG HB2 H 1 1.891 0.003 . . . . . A 7 ARG HB2 . 25174 1 48 . 1 1 7 7 ARG HB3 H 1 1.779 0.005 . . . . . A 7 ARG HB3 . 25174 1 49 . 1 1 7 7 ARG HG2 H 1 1.644 0.002 . . . . . A 7 ARG HG2 . 25174 1 50 . 1 1 7 7 ARG HD2 H 1 3.214 0.002 . . . . . A 7 ARG HD2 . 25174 1 51 . 1 1 7 7 ARG HE H 1 7.418 0.002 . . . . . A 7 ARG HE . 25174 1 52 . 1 1 7 7 ARG CA C 13 56.607 0.052 . . . . . A 7 ARG CA . 25174 1 53 . 1 1 7 7 ARG CB C 13 30.225 0.000 . . . . . A 7 ARG CB . 25174 1 54 . 1 1 7 7 ARG CG C 13 27.295 0.000 . . . . . A 7 ARG CG . 25174 1 55 . 1 1 7 7 ARG N N 15 115.647 0.000 . . . . . A 7 ARG N . 25174 1 56 . 1 1 8 8 ABA CA C 13 56.058 0.056 . . . . . A 8 ABA CA . 25174 1 57 . 1 1 8 8 ABA CB C 13 32.389 0.000 . . . . . A 8 ABA CB . 25174 1 58 . 1 1 8 8 ABA CG C 13 131.485 0.000 . . . . . A 8 ABA CG . 25174 1 59 . 1 1 8 8 ABA H H 1 7.776 0.002 . . . . . A 8 ABA H . 25174 1 60 . 1 1 8 8 ABA HA H 1 4.275 0.005 . . . . . A 8 ABA HA . 25174 1 61 . 1 1 8 8 ABA HB2 H 1 2.593 0.008 . . . . . A 8 ABA HB2 . 25174 1 62 . 1 1 8 8 ABA HG1 H 1 5.626 0.003 . . . . . A 8 ABA HG1 . 25174 1 63 . 1 1 8 8 ABA HG2 H 1 5.626 0.003 . . . . . A 8 ABA HG2 . 25174 1 64 . 1 1 8 8 ABA HG3 H 1 5.626 0.003 . . . . . A 8 ABA HG3 . 25174 1 65 . 1 1 8 8 ABA N N 15 121.042 0.000 . . . . . A 8 ABA N . 25174 1 66 . 1 1 9 9 ARG H H 1 8.293 0.002 . . . . . A 9 ARG H . 25174 1 67 . 1 1 9 9 ARG HA H 1 4.127 0.004 . . . . . A 9 ARG HA . 25174 1 68 . 1 1 9 9 ARG HB2 H 1 1.718 0.003 . . . . . A 9 ARG HB2 . 25174 1 69 . 1 1 9 9 ARG HB3 H 1 1.671 0.002 . . . . . A 9 ARG HB3 . 25174 1 70 . 1 1 9 9 ARG HG2 H 1 1.479 0.004 . . . . . A 9 ARG HG2 . 25174 1 71 . 1 1 9 9 ARG HD2 H 1 3.112 0.002 . . . . . A 9 ARG HD2 . 25174 1 72 . 1 1 9 9 ARG HE H 1 7.083 0.002 . . . . . A 9 ARG HE . 25174 1 73 . 1 1 9 9 ARG CA C 13 57.118 0.004 . . . . . A 9 ARG CA . 25174 1 74 . 1 1 9 9 ARG CB C 13 29.696 0.014 . . . . . A 9 ARG CB . 25174 1 75 . 1 1 9 9 ARG CG C 13 26.892 0.000 . . . . . A 9 ARG CG . 25174 1 76 . 1 1 9 9 ARG N N 15 122.240 0.000 . . . . . A 9 ARG N . 25174 1 77 . 1 1 10 10 TYR H H 1 7.412 0.002 . . . . . A 10 TYR H . 25174 1 78 . 1 1 10 10 TYR HA H 1 4.623 0.003 . . . . . A 10 TYR HA . 25174 1 79 . 1 1 10 10 TYR HB2 H 1 3.112 0.005 . . . . . A 10 TYR HB2 . 25174 1 80 . 1 1 10 10 TYR HB3 H 1 2.928 0.007 . . . . . A 10 TYR HB3 . 25174 1 81 . 1 1 10 10 TYR HD1 H 1 7.125 0.003 . . . . . A 10 TYR HD1 . 25174 1 82 . 1 1 10 10 TYR HD2 H 1 7.125 0.003 . . . . . A 10 TYR HD2 . 25174 1 83 . 1 1 10 10 TYR HE1 H 1 6.870 0.003 . . . . . A 10 TYR HE1 . 25174 1 84 . 1 1 10 10 TYR HE2 H 1 6.870 0.003 . . . . . A 10 TYR HE2 . 25174 1 85 . 1 1 10 10 TYR CA C 13 56.261 0.000 . . . . . A 10 TYR CA . 25174 1 86 . 1 1 10 10 TYR CB C 13 38.916 0.032 . . . . . A 10 TYR CB . 25174 1 87 . 1 1 10 10 TYR CD1 C 13 133.463 0.000 . . . . . A 10 TYR CD1 . 25174 1 88 . 1 1 10 10 TYR CD2 C 13 133.463 0.000 . . . . . A 10 TYR CD2 . 25174 1 89 . 1 1 10 10 TYR CE1 C 13 118.203 0.000 . . . . . A 10 TYR CE1 . 25174 1 90 . 1 1 10 10 TYR CE2 C 13 118.203 0.000 . . . . . A 10 TYR CE2 . 25174 1 91 . 1 1 10 10 TYR N N 15 118.230 0.000 . . . . . A 10 TYR N . 25174 1 92 . 1 1 11 11 ARG H H 1 8.268 0.002 . . . . . A 11 ARG H . 25174 1 93 . 1 1 11 11 ARG HA H 1 4.264 0.002 . . . . . A 11 ARG HA . 25174 1 94 . 1 1 11 11 ARG HB2 H 1 1.778 0.004 . . . . . A 11 ARG HB2 . 25174 1 95 . 1 1 11 11 ARG HB3 H 1 1.811 0.002 . . . . . A 11 ARG HB3 . 25174 1 96 . 1 1 11 11 ARG HG2 H 1 1.559 0.003 . . . . . A 11 ARG HG2 . 25174 1 97 . 1 1 11 11 ARG HD2 H 1 3.181 0.002 . . . . . A 11 ARG HD2 . 25174 1 98 . 1 1 11 11 ARG HE H 1 7.160 0.002 . . . . . A 11 ARG HE . 25174 1 99 . 1 1 11 11 ARG CA C 13 56.149 0.000 . . . . . A 11 ARG CA . 25174 1 100 . 1 1 11 11 ARG CB C 13 30.598 0.000 . . . . . A 11 ARG CB . 25174 1 101 . 1 1 11 11 ARG CG C 13 27.128 0.000 . . . . . A 11 ARG CG . 25174 1 102 . 1 1 11 11 ARG N N 15 120.334 0.000 . . . . . A 11 ARG N . 25174 1 103 . 1 1 12 12 CYS H H 1 8.514 0.002 . . . . . A 12 CYS H . 25174 1 104 . 1 1 12 12 CYS HA H 1 4.613 0.002 . . . . . A 12 CYS HA . 25174 1 105 . 1 1 12 12 CYS HB2 H 1 3.196 0.004 . . . . . A 12 CYS HB2 . 25174 1 106 . 1 1 12 12 CYS HB3 H 1 3.109 0.005 . . . . . A 12 CYS HB3 . 25174 1 107 . 1 1 12 12 CYS CA C 13 56.492 0.000 . . . . . A 12 CYS CA . 25174 1 108 . 1 1 12 12 CYS CB C 13 43.258 0.015 . . . . . A 12 CYS CB . 25174 1 109 . 1 1 12 12 CYS N N 15 121.083 0.000 . . . . . A 12 CYS N . 25174 1 110 . 1 1 13 13 ARG H H 1 8.181 0.002 . . . . . A 13 ARG H . 25174 1 111 . 1 1 13 13 ARG HA H 1 4.271 0.000 . . . . . A 13 ARG HA . 25174 1 112 . 1 1 13 13 ARG HB2 H 1 1.895 0.003 . . . . . A 13 ARG HB2 . 25174 1 113 . 1 1 13 13 ARG HB3 H 1 1.767 0.003 . . . . . A 13 ARG HB3 . 25174 1 114 . 1 1 13 13 ARG HG2 H 1 1.623 0.007 . . . . . A 13 ARG HG2 . 25174 1 115 . 1 1 13 13 ARG HD2 H 1 3.198 0.002 . . . . . A 13 ARG HD2 . 25174 1 116 . 1 1 13 13 ARG HE H 1 7.182 0.002 . . . . . A 13 ARG HE . 25174 1 117 . 1 1 13 13 ARG CA C 13 57.404 1.232 . . . . . A 13 ARG CA . 25174 1 118 . 1 1 13 13 ARG CB C 13 30.970 0.009 . . . . . A 13 ARG CB . 25174 1 119 . 1 1 13 13 ARG CG C 13 27.242 0.000 . . . . . A 13 ARG CG . 25174 1 120 . 1 1 13 13 ARG N N 15 126.012 0.000 . . . . . A 13 ARG N . 25174 1 stop_ save_