################################### # 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 21075 _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 21075 1 2 '2D 1H-1H TOCSY' 1 $sample isotropic 21075 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 3 $CCPNmr_Analysis . . 21075 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 HIS HA H 1 4.182 0.01 . 1 . 118 . . 722 HIS HA . 21075 1 2 . 1 1 1 1 HIS HB2 H 1 3.153 0.01 . 2 . 119 . . 722 HIS HB2 . 21075 1 3 . 1 1 1 1 HIS HB3 H 1 3.099 0.01 . 2 . 120 . . 722 HIS HB3 . 21075 1 4 . 1 1 2 2 ASP HA H 1 4.705 0.002 . 1 . 20 . . 723 ASP HA . 21075 1 5 . 1 1 2 2 ASP HB2 H 1 2.786 0.004 . 2 . 18 . . 723 ASP HB2 . 21075 1 6 . 1 1 2 2 ASP HB3 H 1 2.730 0.004 . 2 . 21 . . 723 ASP HB3 . 21075 1 7 . 1 1 3 3 LYS H H 1 8.534 0.001 . 1 . 86 . . 724 LYS H . 21075 1 8 . 1 1 3 3 LYS HA H 1 4.161 0.002 . 1 . 84 . . 724 LYS HA . 21075 1 9 . 1 1 3 3 LYS HB2 H 1 1.943 0.004 . 2 . 76 . . 724 LYS HB2 . 21075 1 10 . 1 1 3 3 LYS HB3 H 1 1.811 0.002 . 2 . 81 . . 724 LYS HB3 . 21075 1 11 . 1 1 3 3 LYS HD2 H 1 1.654 0.003 . 1 . 77 . . 724 LYS HD2 . 21075 1 12 . 1 1 3 3 LYS HD3 H 1 1.654 0.003 . 1 . 78 . . 724 LYS HD3 . 21075 1 13 . 1 1 3 3 LYS HE2 H 1 2.704 0.001 . 2 . 65 . . 724 LYS HE2 . 21075 1 14 . 1 1 3 3 LYS HE3 H 1 3.707 0.002 . 2 . 93 . . 724 LYS HE3 . 21075 1 15 . 1 1 3 3 LYS HG2 H 1 1.260 0.003 . 2 . 79 . . 724 LYS HG2 . 21075 1 16 . 1 1 3 3 LYS HG3 H 1 1.499 0.003 . 2 . 80 . . 724 LYS HG3 . 21075 1 17 . 1 1 3 3 LYS HZ1 H 1 8.157 0.004 . 1 . 94 . . 724 LYS HZ1 . 21075 1 18 . 1 1 3 3 LYS HZ2 H 1 8.157 0.004 . 1 . 94 . . 724 LYS HZ2 . 21075 1 19 . 1 1 3 3 LYS HZ3 H 1 8.157 0.004 . 1 . 94 . . 724 LYS HZ3 . 21075 1 20 . 1 1 4 4 LYS H H 1 8.241 0.002 . 1 . 85 . . 725 LYS H . 21075 1 21 . 1 1 4 4 LYS HA H 1 4.067 0.004 . 1 . 97 . . 725 LYS HA . 21075 1 22 . 1 1 4 4 LYS HB2 H 1 1.872 0.004 . 2 . 69 . . 725 LYS HB2 . 21075 1 23 . 1 1 4 4 LYS HB3 H 1 1.924 0.004 . 2 . 71 . . 725 LYS HB3 . 21075 1 24 . 1 1 4 4 LYS HD2 H 1 1.733 0.01 . 1 . 73 . . 725 LYS HD2 . 21075 1 25 . 1 1 4 4 LYS HD3 H 1 1.733 0.01 . 1 . 72 . . 725 LYS HD3 . 21075 1 26 . 1 1 4 4 LYS HE2 H 1 3.025 0.001 . 1 . 68 . . 725 LYS HE2 . 21075 1 27 . 1 1 4 4 LYS HE3 H 1 3.025 0.001 . 1 . 70 . . 725 LYS HE3 . 21075 1 28 . 1 1 4 4 LYS HG2 H 1 1.539 0.003 . 2 . 74 . . 725 LYS HG2 . 21075 1 29 . 1 1 4 4 LYS HG3 H 1 1.438 0.003 . 2 . 75 . . 725 LYS HG3 . 21075 1 30 . 1 1 5 5 GLU H H 1 7.979 0.002 . 1 . 99 . . 726 GLU H . 21075 1 31 . 1 1 5 5 GLU HA H 1 4.059 0.005 . 1 . 98 . . 726 GLU HA . 21075 1 32 . 1 1 5 5 GLU HB2 H 1 2.048 0.001 . 1 . 11 . . 726 GLU HB2 . 21075 1 33 . 1 1 5 5 GLU HB3 H 1 2.048 0.001 . 1 . 12 . . 726 GLU HB3 . 21075 1 34 . 1 1 5 5 GLU HG2 H 1 2.306 0.001 . 2 . 13 . . 726 GLU HG2 . 21075 1 35 . 1 1 5 5 GLU HG3 H 1 2.234 0.003 . 2 . 14 . . 726 GLU HG3 . 21075 1 36 . 1 1 6 6 PHE H H 1 8.418 0.004 . 1 . 88 . . 727 PHE H . 21075 1 37 . 1 1 6 6 PHE HA H 1 4.246 0.003 . 1 . 87 . . 727 PHE HA . 21075 1 38 . 1 1 6 6 PHE HB2 H 1 3.055 0.003 . 1 . 60 . . 727 PHE HB2 . 21075 1 39 . 1 1 6 6 PHE HB3 H 1 3.055 0.003 . 1 . 4 . . 727 PHE HB3 . 21075 1 40 . 1 1 6 6 PHE HD1 H 1 7.224 0.004 . 1 . 30 . . 727 PHE HD1 . 21075 1 41 . 1 1 6 6 PHE HD2 H 1 7.224 0.004 . 1 . 30 . . 727 PHE HD2 . 21075 1 42 . 1 1 6 6 PHE HE1 H 1 7.338 0.01 . 1 . 116 . . 727 PHE HE1 . 21075 1 43 . 1 1 6 6 PHE HE2 H 1 7.338 0.01 . 1 . 116 . . 727 PHE HE2 . 21075 1 44 . 1 1 7 7 ASP H H 1 8.846 0.003 . 1 . 83 . . 728 ASP H . 21075 1 45 . 1 1 7 7 ASP HA H 1 4.568 0.004 . 1 . 2 . . 728 ASP HA . 21075 1 46 . 1 1 7 7 ASP HB2 H 1 2.843 0.004 . 2 . 3 . . 728 ASP HB2 . 21075 1 47 . 1 1 7 7 ASP HB3 H 1 2.745 0.002 . 2 . 59 . . 728 ASP HB3 . 21075 1 48 . 1 1 8 8 LYS H H 1 7.713 0.002 . 1 . 101 . . 729 LYS H . 21075 1 49 . 1 1 8 8 LYS HA H 1 4.158 0.002 . 1 . 100 . . 729 LYS HA . 21075 1 50 . 1 1 8 8 LYS HB2 H 1 1.855 0.004 . 1 . 25 . . 729 LYS HB2 . 21075 1 51 . 1 1 8 8 LYS HB3 H 1 1.855 0.004 . 1 . 24 . . 729 LYS HB3 . 21075 1 52 . 1 1 8 8 LYS HD2 H 1 1.652 0.004 . 1 . 23 . . 729 LYS HD2 . 21075 1 53 . 1 1 8 8 LYS HD3 H 1 1.652 0.004 . 1 . 22 . . 729 LYS HD3 . 21075 1 54 . 1 1 8 8 LYS HE2 H 1 2.916 0.01 . 1 . 28 . . 729 LYS HE2 . 21075 1 55 . 1 1 8 8 LYS HE3 H 1 2.916 0.01 . 1 . 29 . . 729 LYS HE3 . 21075 1 56 . 1 1 8 8 LYS HG2 H 1 1.449 0.001 . 2 . 26 . . 729 LYS HG2 . 21075 1 57 . 1 1 8 8 LYS HG3 H 1 1.324 0.001 . 2 . 27 . . 729 LYS HG3 . 21075 1 58 . 1 1 9 9 PHE H H 1 7.956 0.004 . 1 . 92 . . 730 PHE H . 21075 1 59 . 1 1 9 9 PHE HA H 1 4.432 0.002 . 1 . 91 . . 730 PHE HA . 21075 1 60 . 1 1 9 9 PHE HB2 H 1 3.121 0.003 . 2 . 5 . . 730 PHE HB2 . 21075 1 61 . 1 1 9 9 PHE HB3 H 1 3.187 0.003 . 2 . 6 . . 730 PHE HB3 . 21075 1 62 . 1 1 9 9 PHE HD1 H 1 7.230 0.004 . 1 . 1 . . 730 PHE HD1 . 21075 1 63 . 1 1 9 9 PHE HD2 H 1 7.230 0.004 . 1 . 1 . . 730 PHE HD2 . 21075 1 64 . 1 1 9 9 PHE HE1 H 1 7.297 0.01 . 1 . 117 . . 730 PHE HE1 . 21075 1 65 . 1 1 9 9 PHE HE2 H 1 7.297 0.01 . 1 . 117 . . 730 PHE HE2 . 21075 1 66 . 1 1 10 10 GLU H H 1 8.236 0.003 . 1 . 96 . . 731 GLU H . 21075 1 67 . 1 1 10 10 GLU HA H 1 3.981 0.002 . 1 . 95 . . 731 GLU HA . 21075 1 68 . 1 1 10 10 GLU HB2 H 1 1.974 0.004 . 1 . 8 . . 731 GLU HB2 . 21075 1 69 . 1 1 10 10 GLU HB3 H 1 1.974 0.004 . 1 . 7 . . 731 GLU HB3 . 21075 1 70 . 1 1 10 10 GLU HG2 H 1 2.119 0.004 . 2 . 9 . . 731 GLU HG2 . 21075 1 71 . 1 1 10 10 GLU HG3 H 1 2.056 0.003 . 2 . 10 . . 731 GLU HG3 . 21075 1 72 . 1 1 11 11 GLU H H 1 8.132 0.002 . 1 . 103 . . 732 GLU H . 21075 1 73 . 1 1 11 11 GLU HA H 1 4.077 0.002 . 1 . 102 . . 732 GLU HA . 21075 1 74 . 1 1 11 11 GLU HB2 H 1 2.110 0.002 . 1 . 31 . . 732 GLU HB2 . 21075 1 75 . 1 1 11 11 GLU HB3 H 1 2.109 0.002 . 1 . 32 . . 732 GLU HB3 . 21075 1 76 . 1 1 11 11 GLU HG2 H 1 2.253 0.01 . 2 . 33 . . 732 GLU HG2 . 21075 1 77 . 1 1 11 11 GLU HG3 H 1 2.375 0.002 . 2 . 34 . . 732 GLU HG3 . 21075 1 78 . 1 1 12 12 GLU H H 1 8.120 0.005 . 1 . 105 . . 733 GLU H . 21075 1 79 . 1 1 12 12 GLU HA H 1 4.020 0.002 . 1 . 104 . . 733 GLU HA . 21075 1 80 . 1 1 12 12 GLU HB2 H 1 2.041 0.002 . 2 . 15 . . 733 GLU HB2 . 21075 1 81 . 1 1 12 12 GLU HB3 H 1 2.085 0.003 . 2 . 82 . . 733 GLU HB3 . 21075 1 82 . 1 1 12 12 GLU HG2 H 1 2.254 0.001 . 2 . 16 . . 733 GLU HG2 . 21075 1 83 . 1 1 12 12 GLU HG3 H 1 2.382 0.004 . 2 . 17 . . 733 GLU HG3 . 21075 1 84 . 1 1 13 13 ARG H H 1 8.056 0.002 . 1 . 107 . . 734 ARG H . 21075 1 85 . 1 1 13 13 ARG HA H 1 4.004 0.004 . 1 . 106 . . 734 ARG HA . 21075 1 86 . 1 1 13 13 ARG HB2 H 1 1.730 0.004 . 1 . 66 . . 734 ARG HB2 . 21075 1 87 . 1 1 13 13 ARG HB3 H 1 1.730 0.004 . 1 . 36 . . 734 ARG HB3 . 21075 1 88 . 1 1 13 13 ARG HD2 H 1 3.066 0.003 . 1 . 35 . . 734 ARG HD2 . 21075 1 89 . 1 1 13 13 ARG HD3 H 1 3.066 0.003 . 1 . 62 . . 734 ARG HD3 . 21075 1 90 . 1 1 13 13 ARG HE H 1 7.335 0.002 . 1 . 39 . . 734 ARG HE . 21075 1 91 . 1 1 13 13 ARG HG2 H 1 1.567 0.001 . 2 . 37 . . 734 ARG HG2 . 21075 1 92 . 1 1 13 13 ARG HG3 H 1 1.479 0.004 . 2 . 38 . . 734 ARG HG3 . 21075 1 93 . 1 1 14 14 ALA H H 1 7.902 0.003 . 1 . 109 . . 735 ALA H . 21075 1 94 . 1 1 14 14 ALA HA H 1 4.151 0.003 . 1 . 108 . . 735 ALA HA . 21075 1 95 . 1 1 14 14 ALA HB1 H 1 1.464 0.003 . 1 . 61 . . 735 ALA HB1 . 21075 1 96 . 1 1 14 14 ALA HB2 H 1 1.464 0.003 . 1 . 61 . . 735 ALA HB2 . 21075 1 97 . 1 1 14 14 ALA HB3 H 1 1.464 0.003 . 1 . 61 . . 735 ALA HB3 . 21075 1 98 . 1 1 15 15 ARG H H 1 7.816 0.004 . 1 . 111 . . 736 ARG H . 21075 1 99 . 1 1 15 15 ARG HA H 1 4.028 0.001 . 1 . 110 . . 736 ARG HA . 21075 1 100 . 1 1 15 15 ARG HB2 H 1 1.816 0.003 . 1 . 49 . . 736 ARG HB2 . 21075 1 101 . 1 1 15 15 ARG HB3 H 1 1.816 0.003 . 1 . 51 . . 736 ARG HB3 . 21075 1 102 . 1 1 15 15 ARG HD2 H 1 3.154 0.002 . 1 . 52 . . 736 ARG HD2 . 21075 1 103 . 1 1 15 15 ARG HD3 H 1 3.154 0.002 . 1 . 67 . . 736 ARG HD3 . 21075 1 104 . 1 1 15 15 ARG HG2 H 1 1.583 0.002 . 2 . 48 . . 736 ARG HG2 . 21075 1 105 . 1 1 15 15 ARG HG3 H 1 1.693 0.001 . 2 . 50 . . 736 ARG HG3 . 21075 1 106 . 1 1 16 16 ALA H H 1 7.818 0.004 . 1 . 113 . . 737 ALA H . 21075 1 107 . 1 1 16 16 ALA HA H 1 4.169 0.002 . 1 . 112 . . 737 ALA HA . 21075 1 108 . 1 1 16 16 ALA HB1 H 1 1.346 0.001 . 1 . 64 . . 737 ALA HB1 . 21075 1 109 . 1 1 16 16 ALA HB2 H 1 1.346 0.001 . 1 . 64 . . 737 ALA HB2 . 21075 1 110 . 1 1 16 16 ALA HB3 H 1 1.346 0.001 . 1 . 64 . . 737 ALA HB3 . 21075 1 111 . 1 1 17 17 LYS H H 1 7.822 0.003 . 1 . 115 . . 738 LYS H . 21075 1 112 . 1 1 17 17 LYS HA H 1 4.123 0.004 . 1 . 114 . . 738 LYS HA . 21075 1 113 . 1 1 17 17 LYS HB2 H 1 1.621 0.004 . 1 . 43 . . 738 LYS HB2 . 21075 1 114 . 1 1 17 17 LYS HB3 H 1 1.621 0.004 . 1 . 42 . . 738 LYS HB3 . 21075 1 115 . 1 1 17 17 LYS HD2 H 1 1.527 0.003 . 1 . 45 . . 738 LYS HD2 . 21075 1 116 . 1 1 17 17 LYS HD3 H 1 1.527 0.003 . 1 . 44 . . 738 LYS HD3 . 21075 1 117 . 1 1 17 17 LYS HE2 H 1 2.842 0.01 . 1 . 47 . . 738 LYS HE2 . 21075 1 118 . 1 1 17 17 LYS HE3 H 1 2.842 0.01 . 1 . 46 . . 738 LYS HE3 . 21075 1 119 . 1 1 17 17 LYS HG2 H 1 1.213 0.01 . 2 . 40 . . 738 LYS HG2 . 21075 1 120 . 1 1 17 17 LYS HG3 H 1 1.142 0.003 . 2 . 41 . . 738 LYS HG3 . 21075 1 121 . 1 1 18 18 TRP H H 1 7.820 0.004 . 1 . 90 . . 739 TRP H . 21075 1 122 . 1 1 18 18 TRP HA H 1 4.677 0.003 . 1 . 89 . . 739 TRP HA . 21075 1 123 . 1 1 18 18 TRP HB2 H 1 3.367 0.004 . 2 . 19 . . 739 TRP HB2 . 21075 1 124 . 1 1 18 18 TRP HB3 H 1 3.237 0.001 . 2 . 63 . . 739 TRP HB3 . 21075 1 125 . 1 1 18 18 TRP HD1 H 1 7.255 0.002 . 1 . 55 . . 739 TRP HD1 . 21075 1 126 . 1 1 18 18 TRP HE1 H 1 10.159 0.001 . 1 . 54 . . 739 TRP HE1 . 21075 1 127 . 1 1 18 18 TRP HE3 H 1 7.672 0.002 . 1 . 58 . . 739 TRP HE3 . 21075 1 128 . 1 1 18 18 TRP HH2 H 1 7.232 0.003 . 1 . 56 . . 739 TRP HH2 . 21075 1 129 . 1 1 18 18 TRP HZ2 H 1 7.489 0.002 . 1 . 53 . . 739 TRP HZ2 . 21075 1 130 . 1 1 18 18 TRP HZ3 H 1 7.150 0.005 . 1 . 57 . . 739 TRP HZ3 . 21075 1 stop_ save_