################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6653 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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-15N_HSQC' 1 $sample_1 isotropic 6653 1 2 '3D HNCACB' 1 $sample_1 isotropic 6653 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 6653 1 4 '3D HNCO' 1 $sample_1 isotropic 6653 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'water saturation' H 1 4.821 0.01 6653 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 1 $software_1 . . 6653 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 ASP C C 13 175.1 0.080 . 1 . . . . 2 ASP C . 6653 1 2 . 1 1 1 1 ASP CA C 13 54.451 0.310 . 1 . . . . 2 ASP CA . 6653 1 3 . 1 1 1 1 ASP CB C 13 41.792 0.310 . 1 . . . . 2 ASP CB . 6653 1 4 . 1 1 2 2 LEU H H 1 8.793 0.015 . 1 . . . . 3 LEU H . 6653 1 5 . 1 1 2 2 LEU C C 13 175.367 0.080 . 1 . . . . 3 LEU C . 6653 1 6 . 1 1 2 2 LEU CA C 13 54.249 0.310 . 1 . . . . 3 LEU CA . 6653 1 7 . 1 1 2 2 LEU CB C 13 42.602 0.310 . 1 . . . . 3 LEU CB . 6653 1 8 . 1 1 2 2 LEU N N 15 123.703 0.140 . 1 . . . . 3 LEU N . 6653 1 9 . 1 1 3 3 LYS H H 1 8.239 0.015 . 1 . . . . 4 LYS H . 6653 1 10 . 1 1 3 3 LYS C C 13 175.569 0.080 . 1 . . . . 4 LYS C . 6653 1 11 . 1 1 3 3 LYS CA C 13 55.160 0.310 . 1 . . . . 4 LYS CA . 6653 1 12 . 1 1 3 3 LYS CB C 13 33.336 0.310 . 1 . . . . 4 LYS CB . 6653 1 13 . 1 1 3 3 LYS N N 15 123.701 0.140 . 1 . . . . 4 LYS N . 6653 1 14 . 1 1 4 4 CYS H H 1 8.051 0.015 . 1 . . . . 5 CYS H . 6653 1 15 . 1 1 4 4 CYS CA C 13 61.945 0.310 . 1 . . . . 5 CYS CA . 6653 1 16 . 1 1 4 4 CYS CB C 13 30.348 0.310 . 1 . . . . 5 CYS CB . 6653 1 17 . 1 1 4 4 CYS N N 15 126.953 0.140 . 1 . . . . 5 CYS N . 6653 1 18 . 1 1 8 8 GLU C C 13 175.334 0.080 . 1 . . . . 9 GLU C . 6653 1 19 . 1 1 8 8 GLU CA C 13 56.882 0.310 . 1 . . . . 9 GLU CA . 6653 1 20 . 1 1 8 8 GLU CB C 13 28.222 0.310 . 1 . . . . 9 GLU CB . 6653 1 21 . 1 1 9 9 CYS H H 1 8.186 0.015 . 1 . . . . 10 CYS H . 6653 1 22 . 1 1 9 9 CYS CA C 13 57.894 0.310 . 1 . . . . 10 CYS CA . 6653 1 23 . 1 1 9 9 CYS CB C 13 31.766 0.310 . 1 . . . . 10 CYS CB . 6653 1 24 . 1 1 9 9 CYS N N 15 124.974 0.140 . 1 . . . . 10 CYS N . 6653 1 25 . 1 1 10 10 PRO C C 13 177.279 0.080 . 1 . . . . 11 PRO C . 6653 1 26 . 1 1 10 10 PRO CA C 13 63.565 0.310 . 1 . . . . 11 PRO CA . 6653 1 27 . 1 1 10 10 PRO CB C 13 32.981 0.310 . 1 . . . . 11 PRO CB . 6653 1 28 . 1 1 11 11 GLU H H 1 8.947 0.015 . 1 . . . . 12 GLU H . 6653 1 29 . 1 1 11 11 GLU C C 13 176.642 0.080 . 1 . . . . 12 GLU C . 6653 1 30 . 1 1 11 11 GLU CA C 13 58.553 0.310 . 1 . . . . 12 GLU CA . 6653 1 31 . 1 1 11 11 GLU CB C 13 31.108 0.310 . 1 . . . . 12 GLU CB . 6653 1 32 . 1 1 11 11 GLU N N 15 124.125 0.140 . 1 . . . . 12 GLU N . 6653 1 33 . 1 1 12 12 SER H H 1 8.637 0.015 . 1 . . . . 13 SER H . 6653 1 34 . 1 1 12 12 SER C C 13 173.455 0.080 . 1 . . . . 13 SER C . 6653 1 35 . 1 1 12 12 SER CA C 13 58.198 0.310 . 1 . . . . 13 SER CA . 6653 1 36 . 1 1 12 12 SER CB C 13 65.691 0.310 . 1 . . . . 13 SER CB . 6653 1 37 . 1 1 12 12 SER N N 15 118.894 0.140 . 1 . . . . 13 SER N . 6653 1 38 . 1 1 13 13 CYS H H 1 8.815 0.015 . 1 . . . . 14 CYS H . 6653 1 39 . 1 1 13 13 CYS C C 13 174.764 0.080 . 1 . . . . 14 CYS C . 6653 1 40 . 1 1 13 13 CYS CA C 13 58.350 0.310 . 1 . . . . 14 CYS CA . 6653 1 41 . 1 1 13 13 CYS CB C 13 33.083 0.310 . 1 . . . . 14 CYS CB . 6653 1 42 . 1 1 13 13 CYS N N 15 120.732 0.140 . 1 . . . . 14 CYS N . 6653 1 43 . 1 1 14 14 SER H H 1 9.482 0.015 . 1 . . . . 15 SER H . 6653 1 44 . 1 1 14 14 SER C C 13 173.824 0.080 . 1 . . . . 15 SER C . 6653 1 45 . 1 1 14 14 SER CA C 13 59.818 0.310 . 1 . . . . 15 SER CA . 6653 1 46 . 1 1 14 14 SER CB C 13 64.577 0.310 . 1 . . . . 15 SER CB . 6653 1 47 . 1 1 14 14 SER N N 15 115.924 0.140 . 1 . . . . 15 SER N . 6653 1 48 . 1 1 15 15 SER H H 1 7.506 0.015 . 1 . . . . 16 SER H . 6653 1 49 . 1 1 15 15 SER C C 13 174.093 0.080 . 1 . . . . 16 SER C . 6653 1 50 . 1 1 15 15 SER CA C 13 57.034 0.310 . 1 . . . . 16 SER CA . 6653 1 51 . 1 1 15 15 SER CB C 13 66.805 0.310 . 1 . . . . 16 SER CB . 6653 1 52 . 1 1 15 15 SER N N 15 111.965 0.140 . 1 . . . . 16 SER N . 6653 1 53 . 1 1 16 16 LEU H H 1 9.171 0.015 . 1 . . . . 17 LEU H . 6653 1 54 . 1 1 16 16 LEU C C 13 178.588 0.080 . 1 . . . . 17 LEU C . 6653 1 55 . 1 1 16 16 LEU CA C 13 58.553 0.310 . 1 . . . . 17 LEU CA . 6653 1 56 . 1 1 16 16 LEU CB C 13 41.690 0.310 . 1 . . . . 17 LEU CB . 6653 1 57 . 1 1 16 16 LEU N N 15 124.125 0.140 . 1 . . . . 17 LEU N . 6653 1 58 . 1 1 17 17 PHE H H 1 8.392 0.015 . 1 . . . . 18 PHE H . 6653 1 59 . 1 1 17 17 PHE C C 13 177.883 0.080 . 1 . . . . 18 PHE C . 6653 1 60 . 1 1 17 17 PHE CA C 13 61.236 0.310 . 1 . . . . 18 PHE CA . 6653 1 61 . 1 1 17 17 PHE CB C 13 39.412 0.310 . 1 . . . . 18 PHE CB . 6653 1 62 . 1 1 17 17 PHE N N 15 119.742 0.140 . 1 . . . . 18 PHE N . 6653 1 63 . 1 1 18 18 ASP H H 1 8.091 0.015 . 1 . . . . 19 ASP H . 6653 1 64 . 1 1 18 18 ASP C C 13 178.655 0.080 . 1 . . . . 19 ASP C . 6653 1 65 . 1 1 18 18 ASP CA C 13 57.693 0.310 . 1 . . . . 19 ASP CA . 6653 1 66 . 1 1 18 18 ASP CB C 13 41.488 0.310 . 1 . . . . 19 ASP CB . 6653 1 67 . 1 1 18 18 ASP N N 15 119.601 0.140 . 1 . . . . 19 ASP N . 6653 1 68 . 1 1 19 19 LEU H H 1 8.223 0.015 . 1 . . . . 20 LEU H . 6653 1 69 . 1 1 19 19 LEU C C 13 178.118 0.080 . 1 . . . . 20 LEU C . 6653 1 70 . 1 1 19 19 LEU CA C 13 58.705 0.310 . 1 . . . . 20 LEU CA . 6653 1 71 . 1 1 19 19 LEU CB C 13 41.994 0.310 . 1 . . . . 20 LEU CB . 6653 1 72 . 1 1 19 19 LEU N N 15 122.853 0.140 . 1 . . . . 20 LEU N . 6653 1 73 . 1 1 20 20 GLN H H 1 8.482 0.015 . 1 . . . . 21 GLN H . 6653 1 74 . 1 1 20 20 GLN C C 13 177.246 0.080 . 1 . . . . 21 GLN C . 6653 1 75 . 1 1 20 20 GLN CA C 13 60.629 0.310 . 1 . . . . 21 GLN CA . 6653 1 76 . 1 1 20 20 GLN CB C 13 28.323 0.310 . 1 . . . . 21 GLN CB . 6653 1 77 . 1 1 20 20 GLN N N 15 118.611 0.140 . 1 . . . . 21 GLN N . 6653 1 78 . 1 1 21 21 ARG H H 1 7.867 0.015 . 1 . . . . 22 ARG H . 6653 1 79 . 1 1 21 21 ARG C C 13 178.152 0.080 . 1 . . . . 22 ARG C . 6653 1 80 . 1 1 21 21 ARG CA C 13 59.616 0.310 . 1 . . . . 22 ARG CA . 6653 1 81 . 1 1 21 21 ARG CB C 13 30.045 0.310 . 1 . . . . 22 ARG CB . 6653 1 82 . 1 1 21 21 ARG N N 15 118.045 0.140 . 1 . . . . 22 ARG N . 6653 1 83 . 1 1 22 22 HIS H H 1 8.375 0.015 . 1 . . . . 23 HIS H . 6653 1 84 . 1 1 22 22 HIS C C 13 176.810 0.080 . 1 . . . . 23 HIS C . 6653 1 85 . 1 1 22 22 HIS CA C 13 58.958 0.310 . 1 . . . . 23 HIS CA . 6653 1 86 . 1 1 22 22 HIS CB C 13 29.083 0.310 . 1 . . . . 23 HIS CB . 6653 1 87 . 1 1 22 22 HIS N N 15 119.318 0.140 . 1 . . . . 23 HIS N . 6653 1 88 . 1 1 23 23 LEU H H 1 8.650 0.015 . 1 . . . . 24 LEU H . 6653 1 89 . 1 1 23 23 LEU C C 13 178.722 0.080 . 1 . . . . 24 LEU C . 6653 1 90 . 1 1 23 23 LEU CA C 13 58.958 0.310 . 1 . . . . 24 LEU CA . 6653 1 91 . 1 1 23 23 LEU CB C 13 42.602 0.310 . 1 . . . . 24 LEU CB . 6653 1 92 . 1 1 23 23 LEU N N 15 119.176 0.140 . 1 . . . . 24 LEU N . 6653 1 93 . 1 1 24 24 LEU H H 1 7.715 0.015 . 1 . . . . 25 LEU H . 6653 1 94 . 1 1 24 24 LEU C C 13 177.850 0.080 . 1 . . . . 25 LEU C . 6653 1 95 . 1 1 24 24 LEU CA C 13 57.895 0.310 . 1 . . . . 25 LEU CA . 6653 1 96 . 1 1 24 24 LEU CB C 13 41.944 0.310 . 1 . . . . 25 LEU CB . 6653 1 97 . 1 1 24 24 LEU N N 15 116.914 0.140 . 1 . . . . 25 LEU N . 6653 1 98 . 1 1 25 25 LYS H H 1 8.287 0.015 . 1 . . . . 26 LYS H . 6653 1 99 . 1 1 25 25 LYS C C 13 177.715 0.080 . 1 . . . . 26 LYS C . 6653 1 100 . 1 1 25 25 LYS CA C 13 58.300 0.310 . 1 . . . . 26 LYS CA . 6653 1 101 . 1 1 25 25 LYS CB C 13 33.640 0.310 . 1 . . . . 26 LYS CB . 6653 1 102 . 1 1 25 25 LYS N N 15 117.762 0.140 . 1 . . . . 26 LYS N . 6653 1 103 . 1 1 26 26 ASP H H 1 8.074 0.015 . 1 . . . . 27 ASP H . 6653 1 104 . 1 1 26 26 ASP CA C 13 55.869 0.310 . 1 . . . . 27 ASP CA . 6653 1 105 . 1 1 26 26 ASP CB C 13 40.779 0.310 . 1 . . . . 27 ASP CB . 6653 1 106 . 1 1 26 26 ASP N N 15 114.793 0.140 . 1 . . . . 27 ASP N . 6653 1 107 . 1 1 30 30 GLN C C 13 176.072 0.080 . 1 . . . . 31 GLN C . 6653 1 108 . 1 1 30 30 GLN CA C 13 56.375 0.310 . 1 . . . . 31 GLN CA . 6653 1 109 . 1 1 30 30 GLN CB C 13 29.842 0.310 . 1 . . . . 31 GLN CB . 6653 1 110 . 1 1 31 31 ASP H H 1 8.299 0.015 . 1 . . . . 32 ASP H . 6653 1 111 . 1 1 31 31 ASP C C 13 176.072 0.080 . 1 . . . . 32 ASP C . 6653 1 112 . 1 1 31 31 ASP CA C 13 55.261 0.310 . 1 . . . . 32 ASP CA . 6653 1 113 . 1 1 31 31 ASP CB C 13 41.387 0.310 . 1 . . . . 32 ASP CB . 6653 1 114 . 1 1 31 31 ASP N N 15 120.025 0.140 . 1 . . . . 32 ASP N . 6653 1 115 . 1 1 32 32 PHE H H 1 7.937 0.015 . 1 . . . . 33 PHE H . 6653 1 116 . 1 1 32 32 PHE C C 13 175.200 0.080 . 1 . . . . 33 PHE C . 6653 1 117 . 1 1 32 32 PHE CA C 13 57.743 0.310 . 1 . . . . 33 PHE CA . 6653 1 118 . 1 1 32 32 PHE CB C 13 39.614 0.310 . 1 . . . . 33 PHE CB . 6653 1 119 . 1 1 32 32 PHE N N 15 119.569 0.140 . 1 . . . . 33 PHE N . 6653 1 120 . 1 1 33 33 LYS H H 1 7.948 0.015 . 1 . . . . 34 LYS H . 6653 1 121 . 1 1 33 33 LYS C C 13 175.770 0.080 . 1 . . . . 34 LYS C . 6653 1 122 . 1 1 33 33 LYS CA C 13 56.426 0.310 . 1 . . . . 34 LYS CA . 6653 1 123 . 1 1 33 33 LYS CB C 13 33.285 0.310 . 1 . . . . 34 LYS CB . 6653 1 124 . 1 1 33 33 LYS N N 15 122.004 0.140 . 1 . . . . 34 LYS N . 6653 1 125 . 1 1 34 34 HIS H H 1 8.402 0.015 . 1 . . . . 35 HIS H . 6653 1 126 . 1 1 34 34 HIS CA C 13 54.654 0.310 . 1 . . . . 35 HIS CA . 6653 1 127 . 1 1 34 34 HIS CB C 13 30.551 0.310 . 1 . . . . 35 HIS CB . 6653 1 128 . 1 1 34 34 HIS N N 15 122.004 0.140 . 1 . . . . 35 HIS N . 6653 1 129 . 1 1 35 35 PRO C C 13 176.877 0.080 . 1 . . . . 36 PRO C . 6653 1 130 . 1 1 35 35 PRO CA C 13 63.650 0.310 . 1 . . . . 36 PRO CA . 6653 1 131 . 1 1 35 35 PRO CB C 13 32.500 0.310 . 1 . . . . 36 PRO CB . 6653 1 132 . 1 1 36 36 MET H H 1 8.781 0.015 . 1 . . . . 37 MET H . 6653 1 133 . 1 1 36 36 MET C C 13 174.764 0.080 . 1 . . . . 37 MET C . 6653 1 134 . 1 1 36 36 MET CA C 13 55.603 0.310 . 1 . . . . 37 MET CA . 6653 1 135 . 1 1 36 36 MET CB C 13 33.187 0.310 . 1 . . . . 37 MET CB . 6653 1 136 . 1 1 36 36 MET N N 15 120.314 0.140 . 1 . . . . 37 MET N . 6653 1 137 . 1 1 37 37 GLU H H 1 7.928 0.015 . 1 . . . . 38 GLU H . 6653 1 138 . 1 1 37 37 GLU C C 13 175.133 0.080 . 1 . . . . 38 GLU C . 6653 1 139 . 1 1 37 37 GLU CA C 13 54.046 0.310 . 1 . . . . 38 GLU CA . 6653 1 140 . 1 1 37 37 GLU CB C 13 32.272 0.310 . 1 . . . . 38 GLU CB . 6653 1 141 . 1 1 37 37 GLU N N 15 121.015 0.140 . 1 . . . . 38 GLU N . 6653 1 stop_ save_