################################### # 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 31255 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H TOCSY' . . . 31255 1 2 '2D 1H-1H NOESY' . . . 31255 1 3 '2D 1H-13C HSQC' . . . 31255 1 4 '2D 1H-15N HSQC' . . . 31255 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 ARG HA H 1 4.134 0.001 . 1 . . . . A 1 ARG HA . 31255 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.919 0.000 . . . . . . A 1 ARG HB2 . 31255 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.890 0.000 . . . . . . A 1 ARG HB3 . 31255 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.637 0.000 . . . . . . A 1 ARG HG2 . 31255 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.670 0.000 . . . . . . A 1 ARG HG3 . 31255 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.146 0.000 . 2 . . . . A 1 ARG HD2 . 31255 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.146 0.000 . 2 . . . . A 1 ARG HD3 . 31255 1 8 . 1 . 1 1 1 ARG HE H 1 7.200 0.000 . 1 . . . . A 1 ARG HE . 31255 1 9 . 1 . 1 1 1 ARG CA C 13 53.236 0.000 . 1 . . . . A 1 ARG CA . 31255 1 10 . 1 . 1 1 1 ARG CB C 13 28.426 0.026 . 1 . . . . A 1 ARG CB . 31255 1 11 . 1 . 1 1 1 ARG CG C 13 23.551 0.027 . 1 . . . . A 1 ARG CG . 31255 1 12 . 1 . 1 1 1 ARG CD C 13 40.875 0.000 . 1 . . . . A 1 ARG CD . 31255 1 13 . 1 . 1 2 2 CYS H H 1 8.945 0.000 . 1 . . . . A 2 CYS H . 31255 1 14 . 1 . 1 2 2 CYS HA H 1 4.880 0.000 . 1 . . . . A 2 CYS HA . 31255 1 15 . 1 . 1 2 2 CYS HB2 H 1 2.767 0.000 . . . . . . A 2 CYS HB2 . 31255 1 16 . 1 . 1 2 2 CYS HB3 H 1 3.068 0.000 . . . . . . A 2 CYS HB3 . 31255 1 17 . 1 . 1 2 2 CYS CB C 13 38.783 0.010 . 1 . . . . A 2 CYS CB . 31255 1 18 . 1 . 1 2 2 CYS N N 15 121.706 0.000 . 1 . . . . A 2 CYS N . 31255 1 19 . 1 . 1 3 3 CYS H H 1 8.707 0.000 . 1 . . . . A 3 CYS H . 31255 1 20 . 1 . 1 3 3 CYS HA H 1 5.070 0.002 . 1 . . . . A 3 CYS HA . 31255 1 21 . 1 . 1 3 3 CYS HB2 H 1 3.168 0.000 . . . . . . A 3 CYS HB2 . 31255 1 22 . 1 . 1 3 3 CYS HB3 H 1 3.071 0.002 . . . . . . A 3 CYS HB3 . 31255 1 23 . 1 . 1 3 3 CYS CA C 13 53.410 0.000 . 1 . . . . A 3 CYS CA . 31255 1 24 . 1 . 1 3 3 CYS CB C 13 43.482 0.022 . 1 . . . . A 3 CYS CB . 31255 1 25 . 1 . 1 3 3 CYS N N 15 120.485 0.000 . 1 . . . . A 3 CYS N . 31255 1 26 . 1 . 1 4 4 GLY H H 1 8.513 0.000 . 1 . . . . A 4 GLY H . 31255 1 27 . 1 . 1 4 4 GLY HA2 H 1 4.301 0.000 . . . . . . A 4 GLY HA2 . 31255 1 28 . 1 . 1 4 4 GLY HA3 H 1 3.726 0.000 . . . . . . A 4 GLY HA3 . 31255 1 29 . 1 . 1 4 4 GLY CA C 13 42.286 0.001 . 1 . . . . A 4 GLY CA . 31255 1 30 . 1 . 1 4 4 GLY N N 15 110.232 0.000 . 1 . . . . A 4 GLY N . 31255 1 31 . 1 . 1 5 5 TYR HA H 1 4.529 0.000 . 1 . . . . A 5 TYR HA . 31255 1 32 . 1 . 1 5 5 TYR HB2 H 1 3.145 0.000 . . . . . . A 5 TYR HB2 . 31255 1 33 . 1 . 1 5 5 TYR HB3 H 1 3.071 0.000 . . . . . . A 5 TYR HB3 . 31255 1 34 . 1 . 1 5 5 TYR HD1 H 1 7.167 0.000 . 3 . . . . A 5 TYR HD1 . 31255 1 35 . 1 . 1 5 5 TYR HD2 H 1 7.167 0.000 . 3 . . . . A 5 TYR HD2 . 31255 1 36 . 1 . 1 5 5 TYR HE1 H 1 6.852 0.011 . 3 . . . . A 5 TYR HE1 . 31255 1 37 . 1 . 1 5 5 TYR HE2 H 1 6.852 0.011 . 3 . . . . A 5 TYR HE2 . 31255 1 38 . 1 . 1 5 5 TYR CA C 13 55.829 0.000 . 1 . . . . A 5 TYR CA . 31255 1 39 . 1 . 1 5 5 TYR CB C 13 35.269 0.016 . 1 . . . . A 5 TYR CB . 31255 1 40 . 1 . 1 6 6 LYS H H 1 8.505 0.003 . 1 . . . . A 6 LYS H . 31255 1 41 . 1 . 1 6 6 LYS HA H 1 4.067 0.000 . 1 . . . . A 6 LYS HA . 31255 1 42 . 1 . 1 6 6 LYS HB2 H 1 1.842 0.004 . . . . . . A 6 LYS HB2 . 31255 1 43 . 1 . 1 6 6 LYS HB3 H 1 1.806 0.003 . . . . . . A 6 LYS HB3 . 31255 1 44 . 1 . 1 6 6 LYS HG2 H 1 1.231 0.001 . 2 . . . . A 6 LYS HG2 . 31255 1 45 . 1 . 1 6 6 LYS HG3 H 1 1.231 0.001 . 2 . . . . A 6 LYS HG3 . 31255 1 46 . 1 . 1 6 6 LYS HD2 H 1 1.627 0.003 . 2 . . . . A 6 LYS HD2 . 31255 1 47 . 1 . 1 6 6 LYS HD3 H 1 1.627 0.003 . 2 . . . . A 6 LYS HD3 . 31255 1 48 . 1 . 1 6 6 LYS HE2 H 1 2.950 0.000 . 2 . . . . A 6 LYS HE2 . 31255 1 49 . 1 . 1 6 6 LYS HE3 H 1 2.950 0.000 . 2 . . . . A 6 LYS HE3 . 31255 1 50 . 1 . 1 6 6 LYS HZ1 H 1 7.588 0.000 . 1 . . . . A 6 LYS HZ1 . 31255 1 51 . 1 . 1 6 6 LYS HZ2 H 1 7.588 0.000 . 1 . . . . A 6 LYS HZ2 . 31255 1 52 . 1 . 1 6 6 LYS HZ3 H 1 7.588 0.000 . 1 . . . . A 6 LYS HZ3 . 31255 1 53 . 1 . 1 6 6 LYS CA C 13 55.176 0.000 . 1 . . . . A 6 LYS CA . 31255 1 54 . 1 . 1 6 6 LYS CB C 13 30.021 0.012 . 1 . . . . A 6 LYS CB . 31255 1 55 . 1 . 1 6 6 LYS CG C 13 22.390 0.000 . 1 . . . . A 6 LYS CG . 31255 1 56 . 1 . 1 6 6 LYS CD C 13 26.484 0.000 . 1 . . . . A 6 LYS CD . 31255 1 57 . 1 . 1 6 6 LYS CE C 13 39.428 0.000 . 1 . . . . A 6 LYS CE . 31255 1 58 . 1 . 1 6 6 LYS N N 15 117.480 0.000 . 1 . . . . A 6 LYS N . 31255 1 59 . 1 . 1 7 7 MET H H 1 7.972 0.000 . 1 . . . . A 7 MET H . 31255 1 60 . 1 . 1 7 7 MET HA H 1 4.636 0.000 . 1 . . . . A 7 MET HA . 31255 1 61 . 1 . 1 7 7 MET HB2 H 1 2.128 0.001 . 2 . . . . A 7 MET HB2 . 31255 1 62 . 1 . 1 7 7 MET HB3 H 1 2.128 0.001 . 2 . . . . A 7 MET HB3 . 31255 1 63 . 1 . 1 7 7 MET HG2 H 1 2.533 0.000 . 2 . . . . A 7 MET HG2 . 31255 1 64 . 1 . 1 7 7 MET HG3 H 1 2.533 0.000 . 2 . . . . A 7 MET HG3 . 31255 1 65 . 1 . 1 7 7 MET HE1 H 1 2.120 0.001 . 1 . . . . A 7 MET HE1 . 31255 1 66 . 1 . 1 7 7 MET HE2 H 1 2.120 0.001 . 1 . . . . A 7 MET HE2 . 31255 1 67 . 1 . 1 7 7 MET HE3 H 1 2.120 0.001 . 1 . . . . A 7 MET HE3 . 31255 1 68 . 1 . 1 7 7 MET CA C 13 52.651 0.000 . 1 . . . . A 7 MET CA . 31255 1 69 . 1 . 1 7 7 MET CB C 13 30.840 0.000 . 1 . . . . A 7 MET CB . 31255 1 70 . 1 . 1 7 7 MET CG C 13 29.082 0.000 . 1 . . . . A 7 MET CG . 31255 1 71 . 1 . 1 7 7 MET CE C 13 14.281 0.000 . 1 . . . . A 7 MET CE . 31255 1 72 . 1 . 1 7 7 MET N N 15 116.885 0.000 . 1 . . . . A 7 MET N . 31255 1 73 . 1 . 1 8 8 CYS H H 1 8.579 0.000 . 1 . . . . A 8 CYS H . 31255 1 74 . 1 . 1 8 8 CYS HA H 1 5.111 0.000 . 1 . . . . A 8 CYS HA . 31255 1 75 . 1 . 1 8 8 CYS HB2 H 1 2.998 0.000 . . . . . . A 8 CYS HB2 . 31255 1 76 . 1 . 1 8 8 CYS HB3 H 1 2.823 0.000 . . . . . . A 8 CYS HB3 . 31255 1 77 . 1 . 1 8 8 CYS CA C 13 53.394 0.000 . 1 . . . . A 8 CYS CA . 31255 1 78 . 1 . 1 8 8 CYS CB C 13 44.336 0.009 . 1 . . . . A 8 CYS CB . 31255 1 79 . 1 . 1 8 8 CYS N N 15 119.987 0.000 . 1 . . . . A 8 CYS N . 31255 1 80 . 1 . 1 9 9 HIS H H 1 8.733 0.000 . 1 . . . . A 9 HIS H . 31255 1 81 . 1 . 1 9 9 HIS HA H 1 5.126 0.000 . 1 . . . . A 9 HIS HA . 31255 1 82 . 1 . 1 9 9 HIS HB2 H 1 3.265 0.002 . 2 . . . . A 9 HIS HB2 . 31255 1 83 . 1 . 1 9 9 HIS HB3 H 1 3.265 0.002 . 2 . . . . A 9 HIS HB3 . 31255 1 84 . 1 . 1 9 9 HIS HD2 H 1 7.342 0.000 . 1 . . . . A 9 HIS HD2 . 31255 1 85 . 1 . 1 9 9 HIS CA C 13 50.894 0.000 . 1 . . . . A 9 HIS CA . 31255 1 86 . 1 . 1 9 9 HIS CB C 13 26.146 0.000 . 1 . . . . A 9 HIS CB . 31255 1 87 . 1 . 1 9 9 HIS N N 15 118.428 0.000 . 1 . . . . A 9 HIS N . 31255 1 88 . 1 . 1 10 10 HYP CA C 13 59.631 0.000 . 1 . . . . A 10 HYP CA . 31255 1 89 . 1 . 1 10 10 HYP CB C 13 37.021 0.013 . 1 . . . . A 10 HYP CB . 31255 1 90 . 1 . 1 10 10 HYP CD C 13 55.724 0.000 . 1 . . . . A 10 HYP CD . 31255 1 91 . 1 . 1 10 10 HYP CG C 13 70.333 0.000 . 1 . . . . A 10 HYP CG . 31255 1 92 . 1 . 1 10 10 HYP HA H 1 4.704 0.000 . 1 . . . . A 10 HYP HA . 31255 1 93 . 1 . 1 10 10 HYP HB3 H 1 2.433 0.002 . . . . . . A 10 HYP HB3 . 31255 1 94 . 1 . 1 10 10 HYP HD22 H 1 3.856 0.000 . . . . . . A 10 HYP HD22 . 31255 1 95 . 1 . 1 10 10 HYP HD23 H 1 3.914 0.000 . . . . . . A 10 HYP HD23 . 31255 1 96 . 1 . 1 10 10 HYP HG H 1 4.691 0.000 . 1 . . . . A 10 HYP HG . 31255 1 97 . 1 . 1 11 11 CYS H H 1 8.695 0.000 . 1 . . . . A 11 CYS H . 31255 1 98 . 1 . 1 11 11 CYS HA H 1 4.523 0.000 . 1 . . . . A 11 CYS HA . 31255 1 99 . 1 . 1 11 11 CYS HB2 H 1 3.265 0.000 . . . . . . A 11 CYS HB2 . 31255 1 100 . 1 . 1 11 11 CYS HB3 H 1 3.086 0.000 . . . . . . A 11 CYS HB3 . 31255 1 101 . 1 . 1 11 11 CYS CA C 13 54.437 0.000 . 1 . . . . A 11 CYS CA . 31255 1 102 . 1 . 1 11 11 CYS CB C 13 40.126 0.000 . 1 . . . . A 11 CYS CB . 31255 1 103 . 1 . 1 11 11 CYS N N 15 127.331 0.000 . 1 . . . . A 11 CYS N . 31255 1 stop_ save_