################################### # 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 11551 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'spectral resolution' _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' 1 $sample_1 isotropic 11551 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11551 1 4 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 11551 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 3.804 0.010 . 2 . . . A 1 GLY HA2 . 11551 1 2 . 1 1 1 1 GLY HA3 H 1 3.861 0.010 . 2 . . . A 1 GLY HA3 . 11551 1 3 . 1 1 1 1 GLY CA C 13 44.167 0.100 . 1 . . . A 1 GLY CA . 11551 1 4 . 1 1 2 2 LEU HA H 1 3.977 0.010 . 1 . . . A 2 LEU HA . 11551 1 5 . 1 1 2 2 LEU HB2 H 1 1.699 0.010 . 2 . . . A 2 LEU HB2 . 11551 1 6 . 1 1 2 2 LEU HB3 H 1 1.606 0.010 . 2 . . . A 2 LEU HB3 . 11551 1 7 . 1 1 2 2 LEU HD11 H 1 0.917 0.010 . 2 . . . A 2 LEU HD11 . 11551 1 8 . 1 1 2 2 LEU HD12 H 1 0.917 0.010 . 2 . . . A 2 LEU HD12 . 11551 1 9 . 1 1 2 2 LEU HD13 H 1 0.917 0.010 . 2 . . . A 2 LEU HD13 . 11551 1 10 . 1 1 2 2 LEU HD21 H 1 0.879 0.010 . 2 . . . A 2 LEU HD21 . 11551 1 11 . 1 1 2 2 LEU HD22 H 1 0.879 0.010 . 2 . . . A 2 LEU HD22 . 11551 1 12 . 1 1 2 2 LEU HD23 H 1 0.879 0.010 . 2 . . . A 2 LEU HD23 . 11551 1 13 . 1 1 2 2 LEU CA C 13 58.450 0.100 . 1 . . . A 2 LEU CA . 11551 1 14 . 1 1 2 2 LEU CB C 13 42.535 0.100 . 1 . . . A 2 LEU CB . 11551 1 15 . 1 1 3 3 LEU H H 1 8.833 0.010 . 1 . . . A 3 LEU H . 11551 1 16 . 1 1 3 3 LEU HA H 1 3.934 0.010 . 1 . . . A 3 LEU HA . 11551 1 17 . 1 1 3 3 LEU HB2 H 1 1.705 0.010 . 2 . . . A 3 LEU HB2 . 11551 1 18 . 1 1 3 3 LEU HB3 H 1 1.560 0.010 . 2 . . . A 3 LEU HB3 . 11551 1 19 . 1 1 3 3 LEU HD11 H 1 0.908 0.010 . 2 . . . A 3 LEU HD11 . 11551 1 20 . 1 1 3 3 LEU HD12 H 1 0.908 0.010 . 2 . . . A 3 LEU HD12 . 11551 1 21 . 1 1 3 3 LEU HD13 H 1 0.908 0.010 . 2 . . . A 3 LEU HD13 . 11551 1 22 . 1 1 3 3 LEU HD21 H 1 0.846 0.010 . 2 . . . A 3 LEU HD21 . 11551 1 23 . 1 1 3 3 LEU HD22 H 1 0.846 0.010 . 2 . . . A 3 LEU HD22 . 11551 1 24 . 1 1 3 3 LEU HD23 H 1 0.846 0.010 . 2 . . . A 3 LEU HD23 . 11551 1 25 . 1 1 3 3 LEU CA C 13 58.777 0.100 . 1 . . . A 3 LEU CA . 11551 1 26 . 1 1 3 3 LEU CB C 13 40.744 0.100 . 1 . . . A 3 LEU CB . 11551 1 27 . 1 1 3 3 LEU CD1 C 13 24.718 0.100 . 2 . . . A 3 LEU CD1 . 11551 1 28 . 1 1 3 3 LEU CD2 C 13 24.161 0.100 . 2 . . . A 3 LEU CD2 . 11551 1 29 . 1 1 4 4 LYS H H 1 7.998 0.010 . 1 . . . A 4 LYS H . 11551 1 30 . 1 1 4 4 LYS HA H 1 3.864 0.010 . 1 . . . A 4 LYS HA . 11551 1 31 . 1 1 4 4 LYS HB2 H 1 1.812 0.010 . 2 . . . A 4 LYS HB2 . 11551 1 32 . 1 1 4 4 LYS HB3 H 1 1.812 0.010 . 2 . . . A 4 LYS HB3 . 11551 1 33 . 1 1 4 4 LYS HG2 H 1 1.385 0.010 . 2 . . . A 4 LYS HG2 . 11551 1 34 . 1 1 4 4 LYS HG3 H 1 1.385 0.010 . 2 . . . A 4 LYS HG3 . 11551 1 35 . 1 1 4 4 LYS HD2 H 1 1.623 0.010 . 2 . . . A 4 LYS HD2 . 11551 1 36 . 1 1 4 4 LYS HD3 H 1 1.623 0.010 . 2 . . . A 4 LYS HD3 . 11551 1 37 . 1 1 4 4 LYS HE2 H 1 2.912 0.010 . 2 . . . A 4 LYS HE2 . 11551 1 38 . 1 1 4 4 LYS HE3 H 1 2.912 0.010 . 2 . . . A 4 LYS HE3 . 11551 1 39 . 1 1 4 4 LYS CA C 13 59.433 0.100 . 1 . . . A 4 LYS CA . 11551 1 40 . 1 1 4 4 LYS CB C 13 32.179 0.100 . 1 . . . A 4 LYS CB . 11551 1 41 . 1 1 4 4 LYS CG C 13 25.074 0.100 . 1 . . . A 4 LYS CG . 11551 1 42 . 1 1 4 4 LYS CD C 13 29.428 0.100 . 1 . . . A 4 LYS CD . 11551 1 43 . 1 1 4 4 LYS CE C 13 42.134 0.100 . 1 . . . A 4 LYS CE . 11551 1 44 . 1 1 5 5 ARG H H 1 7.816 0.010 . 1 . . . A 5 ARG H . 11551 1 45 . 1 1 5 5 ARG HA H 1 4.053 0.010 . 1 . . . A 5 ARG HA . 11551 1 46 . 1 1 5 5 ARG HB2 H 1 1.968 0.010 . 2 . . . A 5 ARG HB2 . 11551 1 47 . 1 1 5 5 ARG HB3 H 1 1.968 0.010 . 2 . . . A 5 ARG HB3 . 11551 1 48 . 1 1 5 5 ARG HG2 H 1 1.735 0.010 . 2 . . . A 5 ARG HG2 . 11551 1 49 . 1 1 5 5 ARG HG3 H 1 1.654 0.010 . 2 . . . A 5 ARG HG3 . 11551 1 50 . 1 1 5 5 ARG HD2 H 1 3.143 0.010 . 2 . . . A 5 ARG HD2 . 11551 1 51 . 1 1 5 5 ARG HD3 H 1 3.075 0.010 . 2 . . . A 5 ARG HD3 . 11551 1 52 . 1 1 5 5 ARG CA C 13 58.974 0.100 . 1 . . . A 5 ARG CA . 11551 1 53 . 1 1 5 5 ARG CB C 13 29.950 0.100 . 1 . . . A 5 ARG CB . 11551 1 54 . 1 1 5 5 ARG CG C 13 27.200 0.100 . 1 . . . A 5 ARG CG . 11551 1 55 . 1 1 5 5 ARG CD C 13 43.381 0.100 . 1 . . . A 5 ARG CD . 11551 1 56 . 1 1 6 6 ILE H H 1 8.311 0.010 . 1 . . . A 6 ILE H . 11551 1 57 . 1 1 6 6 ILE HA H 1 3.618 0.010 . 1 . . . A 6 ILE HA . 11551 1 58 . 1 1 6 6 ILE HB H 1 1.955 0.010 . 1 . . . A 6 ILE HB . 11551 1 59 . 1 1 6 6 ILE HG12 H 1 1.773 0.010 . 2 . . . A 6 ILE HG12 . 11551 1 60 . 1 1 6 6 ILE HG13 H 1 1.035 0.010 . 2 . . . A 6 ILE HG13 . 11551 1 61 . 1 1 6 6 ILE HG21 H 1 0.845 0.010 . 1 . . . A 6 ILE HG21 . 11551 1 62 . 1 1 6 6 ILE HG22 H 1 0.845 0.010 . 1 . . . A 6 ILE HG22 . 11551 1 63 . 1 1 6 6 ILE HG23 H 1 0.845 0.010 . 1 . . . A 6 ILE HG23 . 11551 1 64 . 1 1 6 6 ILE HD11 H 1 0.766 0.010 . 1 . . . A 6 ILE HD11 . 11551 1 65 . 1 1 6 6 ILE HD12 H 1 0.766 0.010 . 1 . . . A 6 ILE HD12 . 11551 1 66 . 1 1 6 6 ILE HD13 H 1 0.766 0.010 . 1 . . . A 6 ILE HD13 . 11551 1 67 . 1 1 6 6 ILE CA C 13 65.264 0.100 . 1 . . . A 6 ILE CA . 11551 1 68 . 1 1 6 6 ILE CB C 13 37.681 0.100 . 1 . . . A 6 ILE CB . 11551 1 69 . 1 1 6 6 ILE CG1 C 13 29.277 0.100 . 1 . . . A 6 ILE CG1 . 11551 1 70 . 1 1 6 6 ILE CG2 C 13 17.799 0.100 . 1 . . . A 6 ILE CG2 . 11551 1 71 . 1 1 6 6 ILE CD1 C 13 13.402 0.100 . 1 . . . A 6 ILE CD1 . 11551 1 72 . 1 1 7 7 LYS H H 1 8.298 0.010 . 1 . . . A 7 LYS H . 11551 1 73 . 1 1 7 7 LYS HA H 1 3.787 0.010 . 1 . . . A 7 LYS HA . 11551 1 74 . 1 1 7 7 LYS HB2 H 1 1.857 0.010 . 2 . . . A 7 LYS HB2 . 11551 1 75 . 1 1 7 7 LYS HB3 H 1 1.921 0.010 . 2 . . . A 7 LYS HB3 . 11551 1 76 . 1 1 7 7 LYS HG2 H 1 1.548 0.010 . 2 . . . A 7 LYS HG2 . 11551 1 77 . 1 1 7 7 LYS HG3 H 1 1.347 0.010 . 2 . . . A 7 LYS HG3 . 11551 1 78 . 1 1 7 7 LYS HD2 H 1 1.623 0.010 . 2 . . . A 7 LYS HD2 . 11551 1 79 . 1 1 7 7 LYS HD3 H 1 1.623 0.010 . 2 . . . A 7 LYS HD3 . 11551 1 80 . 1 1 7 7 LYS HE2 H 1 2.840 0.010 . 2 . . . A 7 LYS HE2 . 11551 1 81 . 1 1 7 7 LYS HE3 H 1 2.840 0.010 . 2 . . . A 7 LYS HE3 . 11551 1 82 . 1 1 7 7 LYS CA C 13 60.481 0.100 . 1 . . . A 7 LYS CA . 11551 1 83 . 1 1 7 7 LYS CB C 13 32.250 0.100 . 1 . . . A 7 LYS CB . 11551 1 84 . 1 1 7 7 LYS CG C 13 25.868 0.100 . 1 . . . A 7 LYS CG . 11551 1 85 . 1 1 7 7 LYS CD C 13 29.385 0.100 . 1 . . . A 7 LYS CD . 11551 1 86 . 1 1 7 7 LYS CE C 13 41.882 0.100 . 1 . . . A 7 LYS CE . 11551 1 87 . 1 1 8 8 THR H H 1 7.911 0.010 . 1 . . . A 8 THR H . 11551 1 88 . 1 1 8 8 THR HA H 1 3.912 0.010 . 1 . . . A 8 THR HA . 11551 1 89 . 1 1 8 8 THR HB H 1 4.244 0.010 . 1 . . . A 8 THR HB . 11551 1 90 . 1 1 8 8 THR HG21 H 1 1.222 0.010 . . . . . A 8 THR HG21 . 11551 1 91 . 1 1 8 8 THR HG22 H 1 1.222 0.010 . . . . . A 8 THR HG22 . 11551 1 92 . 1 1 8 8 THR HG23 H 1 1.222 0.010 . . . . . A 8 THR HG23 . 11551 1 93 . 1 1 8 8 THR CA C 13 66.050 0.100 . 1 . . . A 8 THR CA . 11551 1 94 . 1 1 8 8 THR CB C 13 69.008 0.100 . 1 . . . A 8 THR CB . 11551 1 95 . 1 1 8 8 THR CG2 C 13 21.594 0.100 . 1 . . . A 8 THR CG2 . 11551 1 96 . 1 1 9 9 LEU H H 1 7.667 0.010 . 1 . . . A 9 LEU H . 11551 1 97 . 1 1 9 9 LEU HA H 1 4.070 0.010 . 1 . . . A 9 LEU HA . 11551 1 98 . 1 1 9 9 LEU HB2 H 1 1.587 0.010 . 2 . . . A 9 LEU HB2 . 11551 1 99 . 1 1 9 9 LEU HB3 H 1 1.844 0.010 . 2 . . . A 9 LEU HB3 . 11551 1 100 . 1 1 9 9 LEU HG H 1 1.775 0.010 . 1 . . . A 9 LEU HG . 11551 1 101 . 1 1 9 9 LEU HD11 H 1 0.857 0.010 . . . . . A 9 LEU HD11 . 11551 1 102 . 1 1 9 9 LEU HD12 H 1 0.857 0.010 . . . . . A 9 LEU HD12 . 11551 1 103 . 1 1 9 9 LEU HD13 H 1 0.857 0.010 . . . . . A 9 LEU HD13 . 11551 1 104 . 1 1 9 9 LEU HD21 H 1 0.857 0.010 . . . . . A 9 LEU HD21 . 11551 1 105 . 1 1 9 9 LEU HD22 H 1 0.857 0.010 . . . . . A 9 LEU HD22 . 11551 1 106 . 1 1 9 9 LEU HD23 H 1 0.857 0.010 . . . . . A 9 LEU HD23 . 11551 1 107 . 1 1 9 9 LEU CA C 13 57.402 0.100 . 1 . . . A 9 LEU CA . 11551 1 108 . 1 1 9 9 LEU CB C 13 42.595 0.100 . 1 . . . A 9 LEU CB . 11551 1 109 . 1 1 9 9 LEU CG C 13 27.026 0.100 . 1 . . . A 9 LEU CG . 11551 1 110 . 1 1 10 10 LEU H H 1 7.592 0.010 . 1 . . . A 10 LEU H . 11551 1 111 . 1 1 10 10 LEU HA H 1 4.086 0.010 . 1 . . . A 10 LEU HA . 11551 1 112 . 1 1 10 10 LEU HB2 H 1 1.709 0.010 . 2 . . . A 10 LEU HB2 . 11551 1 113 . 1 1 10 10 LEU HB3 H 1 1.538 0.010 . 2 . . . A 10 LEU HB3 . 11551 1 114 . 1 1 10 10 LEU HG H 1 1.791 0.010 . 1 . . . A 10 LEU HG . 11551 1 115 . 1 1 10 10 LEU HD11 H 1 0.801 0.010 . . . . . A 10 LEU HD11 . 11551 1 116 . 1 1 10 10 LEU HD12 H 1 0.801 0.010 . . . . . A 10 LEU HD12 . 11551 1 117 . 1 1 10 10 LEU HD13 H 1 0.801 0.010 . . . . . A 10 LEU HD13 . 11551 1 118 . 1 1 10 10 LEU HD21 H 1 0.801 0.010 . . . . . A 10 LEU HD21 . 11551 1 119 . 1 1 10 10 LEU HD22 H 1 0.801 0.010 . . . . . A 10 LEU HD22 . 11551 1 120 . 1 1 10 10 LEU HD23 H 1 0.801 0.010 . . . . . A 10 LEU HD23 . 11551 1 121 . 1 1 10 10 LEU CA C 13 55.502 0.100 . 1 . . . A 10 LEU CA . 11551 1 122 . 1 1 10 10 LEU CB C 13 42.705 0.100 . 1 . . . A 10 LEU CB . 11551 1 123 . 1 1 10 10 LEU CG C 13 27.014 0.100 . 1 . . . A 10 LEU CG . 11551 1 124 . 1 1 10 10 LEU CD1 C 13 23.131 0.100 . 2 . . . A 10 LEU CD1 . 11551 1 125 . 1 1 11 11 NH2 HN1 H 1 7.010 0.010 . . . . . A 11 NH2 HN1 . 11551 1 126 . 1 1 11 11 NH2 HN2 H 1 6.906 0.010 . . . . . A 11 NH2 HN2 . 11551 1 stop_ save_