################################### # 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 21077 _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 . _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 NOESY' 1 $sample isotropic 21077 1 2 '2D 1H-1H TOCSY' 1 $sample isotropic 21077 1 3 '2D DQF-COSY' 1 $sample isotropic 21077 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 2 2 ASP HA H 1 4.705 0.001 . 1 . 49 . . 723 ASP HA . 21077 1 2 . 1 1 2 2 ASP HB2 H 1 2.705 0.01 . 2 . 58 . . 723 ASP HB2 . 21077 1 3 . 1 1 2 2 ASP HB3 H 1 2.755 0.01 . 2 . 59 . . 723 ASP HB3 . 21077 1 4 . 1 1 3 3 ARG H H 1 8.795 0.01 . 1 . 4 . . 724 ARG H . 21077 1 5 . 1 1 3 3 ARG HA H 1 4.270 0.001 . 1 . 3 . . 724 ARG HA . 21077 1 6 . 1 1 3 3 ARG HB2 H 1 1.938 0.002 . 2 . 60 . . 724 ARG HB2 . 21077 1 7 . 1 1 3 3 ARG HB3 H 1 1.848 0.003 . 2 . 61 . . 724 ARG HB3 . 21077 1 8 . 1 1 3 3 ARG HD2 H 1 3.182 0.002 . 1 . 65 . . 724 ARG HD2 . 21077 1 9 . 1 1 3 3 ARG HD3 H 1 3.182 0.002 . 1 . 64 . . 724 ARG HD3 . 21077 1 10 . 1 1 3 3 ARG HG2 H 1 1.665 0.005 . 1 . 63 . . 724 ARG HG2 . 21077 1 11 . 1 1 3 3 ARG HG3 H 1 1.665 0.005 . 1 . 62 . . 724 ARG HG3 . 21077 1 12 . 1 1 4 4 LYS H H 1 8.487 0.002 . 1 . 22 . . 725 LYS H . 21077 1 13 . 1 1 4 4 LYS HA H 1 4.180 0.003 . 1 . 51 . . 725 LYS HA . 21077 1 14 . 1 1 4 4 LYS HB2 H 1 1.856 0.003 . 1 . 57 . . 725 LYS HB2 . 21077 1 15 . 1 1 4 4 LYS HB3 H 1 1.856 0.003 . 1 . 50 . . 725 LYS HB3 . 21077 1 16 . 1 1 4 4 LYS HD2 H 1 1.700 0.01 . 1 . 69 . . 725 LYS HD2 . 21077 1 17 . 1 1 4 4 LYS HD3 H 1 1.700 0.01 . 1 . 68 . . 725 LYS HD3 . 21077 1 18 . 1 1 4 4 LYS HE2 H 1 3.007 0.01 . 1 . 70 . . 725 LYS HE2 . 21077 1 19 . 1 1 4 4 LYS HE3 H 1 3.007 0.01 . 1 . 71 . . 725 LYS HE3 . 21077 1 20 . 1 1 4 4 LYS HG2 H 1 1.475 0.01 . 2 . 66 . . 725 LYS HG2 . 21077 1 21 . 1 1 4 4 LYS HG3 H 1 1.426 0.001 . 2 . 67 . . 725 LYS HG3 . 21077 1 22 . 1 1 5 5 GLU H H 1 8.488 0.002 . 1 . 24 . . 726 GLU H . 21077 1 23 . 1 1 5 5 GLU HA H 1 4.131 0.002 . 1 . 23 . . 726 GLU HA . 21077 1 24 . 1 1 5 5 GLU HB2 H 1 1.973 0.002 . 1 . 25 . . 726 GLU HB2 . 21077 1 25 . 1 1 5 5 GLU HB3 H 1 1.973 0.002 . 1 . 72 . . 726 GLU HB3 . 21077 1 26 . 1 1 5 5 GLU HG2 H 1 2.135 0.004 . 2 . 26 . . 726 GLU HG2 . 21077 1 27 . 1 1 5 5 GLU HG3 H 1 2.220 0.003 . 2 . 27 . . 726 GLU HG3 . 21077 1 28 . 1 1 6 6 PHE H H 1 8.106 0.001 . 1 . 29 . . 727 PHE H . 21077 1 29 . 1 1 6 6 PHE HA H 1 4.524 0.002 . 1 . 28 . . 727 PHE HA . 21077 1 30 . 1 1 6 6 PHE HB2 H 1 3.246 0.002 . 2 . 52 . . 727 PHE HB2 . 21077 1 31 . 1 1 6 6 PHE HB3 H 1 3.100 0.002 . 2 . 53 . . 727 PHE HB3 . 21077 1 32 . 1 1 6 6 PHE HD1 H 1 7.231 0.003 . 1 . 73 . . 727 PHE HD1 . 21077 1 33 . 1 1 6 6 PHE HD2 H 1 7.231 0.003 . 1 . 73 . . 727 PHE HD2 . 21077 1 34 . 1 1 6 6 PHE HE1 H 1 7.334 0.01 . 1 . 150 . . 727 PHE HE1 . 21077 1 35 . 1 1 6 6 PHE HE2 H 1 7.334 0.01 . 1 . 150 . . 727 PHE HE2 . 21077 1 36 . 1 1 7 7 LYS H H 1 7.894 0.003 . 1 . 30 . . 728 LYS H . 21077 1 37 . 1 1 7 7 LYS HA H 1 4.182 0.003 . 1 . 104 . . 728 LYS HA . 21077 1 38 . 1 1 7 7 LYS HB2 H 1 1.915 0.004 . 2 . 99 . . 728 LYS HB2 . 21077 1 39 . 1 1 7 7 LYS HB3 H 1 1.866 0.001 . 2 . 100 . . 728 LYS HB3 . 21077 1 40 . 1 1 7 7 LYS HD2 H 1 1.595 0.002 . 2 . 18 . . 728 LYS HD2 . 21077 1 41 . 1 1 7 7 LYS HD3 H 1 1.426 0.001 . 2 . 101 . . 728 LYS HD3 . 21077 1 42 . 1 1 7 7 LYS HE2 H 1 3.660 0.002 . 2 . 15 . . 728 LYS HE2 . 21077 1 43 . 1 1 7 7 LYS HE3 H 1 2.610 0.004 . 2 . 17 . . 728 LYS HE3 . 21077 1 44 . 1 1 7 7 LYS HG2 H 1 1.203 0.004 . 1 . 149 . . 728 LYS HG2 . 21077 1 45 . 1 1 7 7 LYS HG3 H 1 1.203 0.004 . 1 . 102 . . 728 LYS HG3 . 21077 1 46 . 1 1 7 7 LYS HZ1 H 1 8.132 0.002 . 1 . 16 . . 728 LYS HZ1 . 21077 1 47 . 1 1 7 7 LYS HZ2 H 1 8.132 0.002 . 1 . 16 . . 728 LYS HZ2 . 21077 1 48 . 1 1 7 7 LYS HZ3 H 1 8.132 0.002 . 1 . 16 . . 728 LYS HZ3 . 21077 1 49 . 1 1 8 8 LYS H H 1 7.960 0.002 . 1 . 42 . . 729 LYS H . 21077 1 50 . 1 1 8 8 LYS HA H 1 4.005 0.001 . 1 . 31 . . 729 LYS HA . 21077 1 51 . 1 1 8 8 LYS HB2 H 1 1.807 0.004 . 2 . 79 . . 729 LYS HB2 . 21077 1 52 . 1 1 8 8 LYS HB3 H 1 1.734 0.004 . 2 . 80 . . 729 LYS HB3 . 21077 1 53 . 1 1 8 8 LYS HD2 H 1 1.595 0.004 . 1 . 84 . . 729 LYS HD2 . 21077 1 54 . 1 1 8 8 LYS HD3 H 1 1.595 0.004 . 1 . 83 . . 729 LYS HD3 . 21077 1 55 . 1 1 8 8 LYS HE2 H 1 2.909 0.01 . 1 . 74 . . 729 LYS HE2 . 21077 1 56 . 1 1 8 8 LYS HE3 H 1 2.909 0.01 . 1 . 75 . . 729 LYS HE3 . 21077 1 57 . 1 1 8 8 LYS HG2 H 1 1.230 0.002 . 2 . 81 . . 729 LYS HG2 . 21077 1 58 . 1 1 8 8 LYS HG3 H 1 1.401 0.003 . 2 . 82 . . 729 LYS HG3 . 21077 1 59 . 1 1 9 9 PHE H H 1 7.623 0.002 . 1 . 8 . . 730 PHE H . 21077 1 60 . 1 1 9 9 PHE HA H 1 4.357 0.001 . 1 . 7 . . 730 PHE HA . 21077 1 61 . 1 1 9 9 PHE HB2 H 1 3.155 0.002 . 1 . 9 . . 730 PHE HB2 . 21077 1 62 . 1 1 9 9 PHE HB3 H 1 3.155 0.002 . 1 . 76 . . 730 PHE HB3 . 21077 1 63 . 1 1 9 9 PHE HD1 H 1 7.245 0.003 . 1 . 77 . . 730 PHE HD1 . 21077 1 64 . 1 1 9 9 PHE HD2 H 1 7.245 0.003 . 1 . 77 . . 730 PHE HD2 . 21077 1 65 . 1 1 9 9 PHE HE1 H 1 7.331 0.01 . 1 . 103 . . 730 PHE HE1 . 21077 1 66 . 1 1 9 9 PHE HE2 H 1 7.331 0.01 . 1 . 103 . . 730 PHE HE2 . 21077 1 67 . 1 1 10 10 GLU H H 1 8.416 0.002 . 1 . 6 . . 731 GLU H . 21077 1 68 . 1 1 10 10 GLU HA H 1 3.911 0.002 . 1 . 5 . . 731 GLU HA . 21077 1 69 . 1 1 10 10 GLU HB2 H 1 1.967 0.003 . 1 . 78 . . 731 GLU HB2 . 21077 1 70 . 1 1 10 10 GLU HB3 H 1 1.967 0.003 . 1 . 20 . . 731 GLU HB3 . 21077 1 71 . 1 1 10 10 GLU HG2 H 1 2.212 0.004 . 1 . 21 . . 731 GLU HG2 . 21077 1 72 . 1 1 10 10 GLU HG3 H 1 2.212 0.004 . 1 . 91 . . 731 GLU HG3 . 21077 1 73 . 1 1 11 11 ASP H H 1 8.845 0.002 . 1 . 2 . . 732 ASP H . 21077 1 74 . 1 1 11 11 ASP HA H 1 4.629 0.002 . 1 . 1 . . 732 ASP HA . 21077 1 75 . 1 1 11 11 ASP HB2 H 1 2.796 0.001 . 1 . 19 . . 732 ASP HB2 . 21077 1 76 . 1 1 11 11 ASP HB3 H 1 2.796 0.001 . 1 . 54 . . 732 ASP HB3 . 21077 1 77 . 1 1 12 12 GLU H H 1 7.966 0.001 . 1 . 44 . . 733 GLU H . 21077 1 78 . 1 1 12 12 GLU HA H 1 4.142 0.004 . 1 . 43 . . 733 GLU HA . 21077 1 79 . 1 1 12 12 GLU HB2 H 1 2.109 0.002 . 2 . 45 . . 733 GLU HB2 . 21077 1 80 . 1 1 12 12 GLU HB3 H 1 2.054 0.001 . 2 . 46 . . 733 GLU HB3 . 21077 1 81 . 1 1 12 12 GLU HG2 H 1 2.291 0.004 . 2 . 47 . . 733 GLU HG2 . 21077 1 82 . 1 1 12 12 GLU HG3 H 1 2.412 0.004 . 2 . 48 . . 733 GLU HG3 . 21077 1 83 . 1 1 13 13 ARG H H 1 7.802 0.001 . 1 . 41 . . 734 ARG H . 21077 1 84 . 1 1 13 13 ARG HA H 1 4.054 0.003 . 1 . 40 . . 734 ARG HA . 21077 1 85 . 1 1 13 13 ARG HB2 H 1 1.776 0.003 . 2 . 94 . . 734 ARG HB2 . 21077 1 86 . 1 1 13 13 ARG HB3 H 1 1.736 0.002 . 2 . 95 . . 734 ARG HB3 . 21077 1 87 . 1 1 13 13 ARG HD2 H 1 3.041 0.002 . 1 . 93 . . 734 ARG HD2 . 21077 1 88 . 1 1 13 13 ARG HD3 H 1 3.041 0.002 . 1 . 92 . . 734 ARG HD3 . 21077 1 89 . 1 1 13 13 ARG HE H 1 7.341 0.01 . 1 . 105 . . 734 ARG HE . 21077 1 90 . 1 1 13 13 ARG HG2 H 1 1.583 0.002 . 2 . 96 . . 734 ARG HG2 . 21077 1 91 . 1 1 13 13 ARG HG3 H 1 1.520 0.004 . 2 . 97 . . 734 ARG HG3 . 21077 1 92 . 1 1 14 14 ALA H H 1 7.911 0.001 . 1 . 12 . . 735 ALA H . 21077 1 93 . 1 1 14 14 ALA HA H 1 4.176 0.001 . 1 . 38 . . 735 ALA HA . 21077 1 94 . 1 1 14 14 ALA HB1 H 1 1.476 0.002 . 1 . 14 . . 735 ALA HB1 . 21077 1 95 . 1 1 14 14 ALA HB2 H 1 1.476 0.002 . 1 . 14 . . 735 ALA HB2 . 21077 1 96 . 1 1 14 14 ALA HB3 H 1 1.476 0.002 . 1 . 14 . . 735 ALA HB3 . 21077 1 97 . 1 1 15 15 ARG H H 1 7.755 0.001 . 1 . 33 . . 736 ARG H . 21077 1 98 . 1 1 15 15 ARG HA H 1 4.060 0.003 . 1 . 32 . . 736 ARG HA . 21077 1 99 . 1 1 15 15 ARG HB2 H 1 1.827 0.004 . 2 . 34 . . 736 ARG HB2 . 21077 1 100 . 1 1 15 15 ARG HB3 H 1 1.792 0.003 . 2 . 35 . . 736 ARG HB3 . 21077 1 101 . 1 1 15 15 ARG HD2 H 1 3.150 0.001 . 1 . 98 . . 736 ARG HD2 . 21077 1 102 . 1 1 15 15 ARG HD3 H 1 3.150 0.001 . 1 . 39 . . 736 ARG HD3 . 21077 1 103 . 1 1 15 15 ARG HE H 1 7.334 0.003 . 1 . 106 . . 736 ARG HE . 21077 1 104 . 1 1 15 15 ARG HG2 H 1 1.674 0.004 . 2 . 36 . . 736 ARG HG2 . 21077 1 105 . 1 1 15 15 ARG HG3 H 1 1.587 0.004 . 2 . 37 . . 736 ARG HG3 . 21077 1 106 . 1 1 16 16 ALA H H 1 7.868 0.001 . 1 . 11 . . 737 ALA H . 21077 1 107 . 1 1 16 16 ALA HA H 1 4.178 0.003 . 1 . 10 . . 737 ALA HA . 21077 1 108 . 1 1 16 16 ALA HB1 H 1 1.341 0.001 . 1 . 13 . . 737 ALA HB1 . 21077 1 109 . 1 1 16 16 ALA HB2 H 1 1.341 0.001 . 1 . 13 . . 737 ALA HB2 . 21077 1 110 . 1 1 16 16 ALA HB3 H 1 1.341 0.001 . 1 . 13 . . 737 ALA HB3 . 21077 1 111 . 1 1 17 17 LYS H H 1 7.888 0.001 . 1 . 55 . . 738 LYS H . 21077 1 112 . 1 1 17 17 LYS HA H 1 4.133 0.003 . 1 . 56 . . 738 LYS HA . 21077 1 113 . 1 1 17 17 LYS HB2 H 1 1.628 0.004 . 1 . 86 . . 738 LYS HB2 . 21077 1 114 . 1 1 17 17 LYS HB3 H 1 1.628 0.004 . 1 . 85 . . 738 LYS HB3 . 21077 1 115 . 1 1 17 17 LYS HD2 H 1 1.533 0.004 . 1 . 89 . . 738 LYS HD2 . 21077 1 116 . 1 1 17 17 LYS HD3 H 1 1.533 0.004 . 1 . 90 . . 738 LYS HD3 . 21077 1 117 . 1 1 17 17 LYS HG2 H 1 1.231 0.003 . 2 . 87 . . 738 LYS HG2 . 21077 1 118 . 1 1 17 17 LYS HG3 H 1 1.162 0.005 . 2 . 88 . . 738 LYS HG3 . 21077 1 119 . 1 1 18 18 TRP H H 1 7.836 0.001 . 1 . 155 . . 739 TRP H . 21077 1 120 . 1 1 18 18 TRP HA H 1 4.684 0.001 . 1 . 158 . . 739 TRP HA . 21077 1 121 . 1 1 18 18 TRP HB2 H 1 3.361 0.002 . 2 . 154 . . 739 TRP HB2 . 21077 1 122 . 1 1 18 18 TRP HB3 H 1 3.242 0.002 . 2 . 156 . . 739 TRP HB3 . 21077 1 123 . 1 1 18 18 TRP HD1 H 1 7.249 0.002 . 1 . 152 . . 739 TRP HD1 . 21077 1 124 . 1 1 18 18 TRP HE1 H 1 10.155 0.003 . 1 . 151 . . 739 TRP HE1 . 21077 1 125 . 1 1 18 18 TRP HE3 H 1 7.672 0.002 . 1 . 157 . . 739 TRP HE3 . 21077 1 126 . 1 1 18 18 TRP HZ3 H 1 7.488 0.005 . 1 . 153 . . 739 TRP HZ3 . 21077 1 stop_ save_