################################### # 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_B1JD_BMRB _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_B1JD_BMRB _Assigned_chem_shift_list.Entry_ID 50169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name B1JD_BMRB _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_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 '3D HNCACB' . . . 50169 1 2 '3D CBCA(CO)NH' . . . 50169 1 3 '3D HCACO' . . . 50169 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 2 2 LYS H H 1 8.032 0.000 . 1 . . . . . 2 LYS H . 50169 1 2 . 1 . 1 2 2 LYS N N 15 120.794 0.000 . 1 . . . . . 2 LYS N . 50169 1 3 . 1 . 1 3 3 ASP H H 1 8.313 0.000 . 1 . . . . . 3 ASP H . 50169 1 4 . 1 . 1 3 3 ASP N N 15 120.650 0.000 . 1 . . . . . 3 ASP N . 50169 1 5 . 1 . 1 4 4 TYR H H 1 6.250 0.000 . 1 . . . . . 4 TYR H . 50169 1 6 . 1 . 1 4 4 TYR N N 15 121.655 0.000 . 1 . . . . . 4 TYR N . 50169 1 7 . 1 . 1 5 5 TYR H H 1 7.762 0.000 . 1 . . . . . 5 TYR H . 50169 1 8 . 1 . 1 5 5 TYR N N 15 114.278 0.000 . 1 . . . . . 5 TYR N . 50169 1 9 . 1 . 1 6 6 GLN H H 1 7.816 0.000 . 1 . . . . . 6 GLN H . 50169 1 10 . 1 . 1 6 6 GLN N N 15 121.016 0.000 . 1 . . . . . 6 GLN N . 50169 1 11 . 1 . 1 7 7 THR H H 1 8.169 0.000 . 1 . . . . . 7 THR H . 50169 1 12 . 1 . 1 7 7 THR N N 15 118.049 0.000 . 1 . . . . . 7 THR N . 50169 1 13 . 1 . 1 8 8 LEU H H 1 6.962 0.000 . 1 . . . . . 8 LEU H . 50169 1 14 . 1 . 1 8 8 LEU N N 15 115.868 0.000 . 1 . . . . . 8 LEU N . 50169 1 15 . 1 . 1 9 9 GLY H H 1 7.962 0.000 . 1 . . . . . 9 GLY H . 50169 1 16 . 1 . 1 9 9 GLY N N 15 109.197 0.000 . 1 . . . . . 9 GLY N . 50169 1 17 . 1 . 1 10 10 LEU H H 1 8.044 0.000 . 1 . . . . . 10 LEU H . 50169 1 18 . 1 . 1 10 10 LEU N N 15 119.587 0.000 . 1 . . . . . 10 LEU N . 50169 1 19 . 1 . 1 11 11 ALA H H 1 8.036 0.000 . 1 . . . . . 11 ALA H . 50169 1 20 . 1 . 1 11 11 ALA N N 15 122.143 0.000 . 1 . . . . . 11 ALA N . 50169 1 21 . 1 . 1 12 12 ARG H H 1 7.914 0.007 . 1 . . . . . 12 ARG H . 50169 1 22 . 1 . 1 12 12 ARG N N 15 118.082 0.000 . 1 . . . . . 12 ARG N . 50169 1 23 . 1 . 1 13 13 GLY H H 1 7.570 0.000 . 1 . . . . . 13 GLY H . 50169 1 24 . 1 . 1 13 13 GLY N N 15 109.045 0.000 . 1 . . . . . 13 GLY N . 50169 1 25 . 1 . 1 14 14 ALA H H 1 7.130 0.000 . 1 . . . . . 14 ALA H . 50169 1 26 . 1 . 1 14 14 ALA N N 15 122.031 0.000 . 1 . . . . . 14 ALA N . 50169 1 27 . 1 . 1 15 15 SER H H 1 8.921 0.000 . 1 . . . . . 15 SER H . 50169 1 28 . 1 . 1 15 15 SER N N 15 118.247 0.000 . 1 . . . . . 15 SER N . 50169 1 29 . 1 . 1 16 16 ASP H H 1 8.816 0.000 . 1 . . . . . 16 ASP H . 50169 1 30 . 1 . 1 16 16 ASP N N 15 120.180 0.000 . 1 . . . . . 16 ASP N . 50169 1 31 . 1 . 1 17 17 GLU H H 1 8.557 0.000 . 1 . . . . . 17 GLU H . 50169 1 32 . 1 . 1 17 17 GLU N N 15 119.156 0.000 . 1 . . . . . 17 GLU N . 50169 1 33 . 1 . 1 18 18 GLU H H 1 7.850 0.000 . 1 . . . . . 18 GLU H . 50169 1 34 . 1 . 1 18 18 GLU N N 15 120.610 0.000 . 1 . . . . . 18 GLU N . 50169 1 35 . 1 . 1 19 19 ILE H H 1 8.411 0.000 . 1 . . . . . 19 ILE H . 50169 1 36 . 1 . 1 19 19 ILE N N 15 121.915 0.000 . 1 . . . . . 19 ILE N . 50169 1 37 . 1 . 1 20 20 LYS H H 1 7.918 0.000 . 1 . . . . . 20 LYS H . 50169 1 38 . 1 . 1 20 20 LYS N N 15 119.285 0.000 . 1 . . . . . 20 LYS N . 50169 1 39 . 1 . 1 21 21 ARG H H 1 8.155 0.000 . 1 . . . . . 21 ARG H . 50169 1 40 . 1 . 1 21 21 ARG N N 15 118.337 0.000 . 1 . . . . . 21 ARG N . 50169 1 41 . 1 . 1 22 22 ALA H H 1 8.355 0.000 . 1 . . . . . 22 ALA H . 50169 1 42 . 1 . 1 22 22 ALA N N 15 122.659 0.000 . 1 . . . . . 22 ALA N . 50169 1 43 . 1 . 1 23 23 TYR H H 1 8.431 0.000 . 1 . . . . . 23 TYR H . 50169 1 44 . 1 . 1 23 23 TYR N N 15 117.742 0.000 . 1 . . . . . 23 TYR N . 50169 1 45 . 1 . 1 24 24 ARG H H 1 7.819 0.000 . 1 . . . . . 24 ARG H . 50169 1 46 . 1 . 1 24 24 ARG N N 15 117.036 0.000 . 1 . . . . . 24 ARG N . 50169 1 47 . 1 . 1 25 25 ARG H H 1 7.686 0.000 . 1 . . . . . 25 ARG H . 50169 1 48 . 1 . 1 25 25 ARG N N 15 117.028 0.000 . 1 . . . . . 25 ARG N . 50169 1 49 . 1 . 1 26 26 GLN H H 1 8.423 0.000 . 1 . . . . . 26 GLN H . 50169 1 50 . 1 . 1 26 26 GLN N N 15 118.372 0.000 . 1 . . . . . 26 GLN N . 50169 1 51 . 1 . 1 27 27 ALA H H 1 8.962 0.000 . 1 . . . . . 27 ALA H . 50169 1 52 . 1 . 1 27 27 ALA N N 15 121.952 0.000 . 1 . . . . . 27 ALA N . 50169 1 53 . 1 . 1 28 28 LEU H H 1 7.177 0.000 . 1 . . . . . 28 LEU H . 50169 1 54 . 1 . 1 28 28 LEU N N 15 115.252 0.000 . 1 . . . . . 28 LEU N . 50169 1 55 . 1 . 1 29 29 ARG H H 1 7.162 0.000 . 1 . . . . . 29 ARG H . 50169 1 56 . 1 . 1 29 29 ARG N N 15 116.659 0.000 . 1 . . . . . 29 ARG N . 50169 1 57 . 1 . 1 30 30 TYR H H 1 7.545 0.000 . 1 . . . . . 30 TYR H . 50169 1 58 . 1 . 1 30 30 TYR N N 15 113.874 0.000 . 1 . . . . . 30 TYR N . 50169 1 59 . 1 . 1 31 31 HIS H H 1 7.418 0.000 . 1 . . . . . 31 HIS H . 50169 1 60 . 1 . 1 31 31 HIS N N 15 122.269 0.000 . 1 . . . . . 31 HIS N . 50169 1 61 . 1 . 1 33 33 ASP H H 1 10.451 0.000 . 1 . . . . . 33 ASP H . 50169 1 62 . 1 . 1 33 33 ASP N N 15 120.313 0.000 . 1 . . . . . 33 ASP N . 50169 1 63 . 1 . 1 34 34 LYS H H 1 7.948 0.000 . 1 . . . . . 34 LYS H . 50169 1 64 . 1 . 1 34 34 LYS N N 15 116.904 0.000 . 1 . . . . . 34 LYS N . 50169 1 65 . 1 . 1 35 35 ASN H H 1 8.185 0.000 . 1 . . . . . 35 ASN H . 50169 1 66 . 1 . 1 35 35 ASN N N 15 119.625 0.000 . 1 . . . . . 35 ASN N . 50169 1 67 . 1 . 1 36 36 LYS H H 1 8.569 0.000 . 1 . . . . . 36 LYS H . 50169 1 68 . 1 . 1 36 36 LYS N N 15 122.360 0.000 . 1 . . . . . 36 LYS N . 50169 1 69 . 1 . 1 37 37 GLU H H 1 8.439 0.000 . 1 . . . . . 37 GLU H . 50169 1 70 . 1 . 1 37 37 GLU N N 15 122.856 0.000 . 1 . . . . . 37 GLU N . 50169 1 71 . 1 . 1 39 39 GLY H H 1 8.932 0.000 . 1 . . . . . 39 GLY H . 50169 1 72 . 1 . 1 39 39 GLY N N 15 112.317 0.000 . 1 . . . . . 39 GLY N . 50169 1 73 . 1 . 1 40 40 ALA H H 1 7.893 0.000 . 1 . . . . . 40 ALA H . 50169 1 74 . 1 . 1 40 40 ALA N N 15 124.664 0.000 . 1 . . . . . 40 ALA N . 50169 1 75 . 1 . 1 41 41 GLU H H 1 8.631 0.000 . 1 . . . . . 41 GLU H . 50169 1 76 . 1 . 1 41 41 GLU N N 15 117.408 0.000 . 1 . . . . . 41 GLU N . 50169 1 77 . 1 . 1 42 42 GLU H H 1 8.203 0.000 . 1 . . . . . 42 GLU H . 50169 1 78 . 1 . 1 42 42 GLU N N 15 120.119 0.000 . 1 . . . . . 42 GLU N . 50169 1 79 . 1 . 1 43 43 LYS H H 1 7.638 0.000 . 1 . . . . . 43 LYS H . 50169 1 80 . 1 . 1 43 43 LYS N N 15 120.246 0.000 . 1 . . . . . 43 LYS N . 50169 1 81 . 1 . 1 44 44 PHE H H 1 8.819 0.000 . 1 . . . . . 44 PHE H . 50169 1 82 . 1 . 1 44 44 PHE N N 15 119.925 0.000 . 1 . . . . . 44 PHE N . 50169 1 83 . 1 . 1 45 45 LYS H H 1 7.890 0.000 . 1 . . . . . 45 LYS H . 50169 1 84 . 1 . 1 45 45 LYS N N 15 118.918 0.000 . 1 . . . . . 45 LYS N . 50169 1 85 . 1 . 1 46 46 GLU H H 1 7.704 0.003 . 1 . . . . . 46 GLU H . 50169 1 86 . 1 . 1 46 46 GLU N N 15 119.796 0.000 . 1 . . . . . 46 GLU N . 50169 1 87 . 1 . 1 47 47 ILE H H 1 8.016 0.000 . 1 . . . . . 47 ILE H . 50169 1 88 . 1 . 1 47 47 ILE N N 15 121.771 0.000 . 1 . . . . . 47 ILE N . 50169 1 89 . 1 . 1 48 48 ALA H H 1 7.883 0.000 . 1 . . . . . 48 ALA H . 50169 1 90 . 1 . 1 48 48 ALA N N 15 122.315 0.000 . 1 . . . . . 48 ALA N . 50169 1 91 . 1 . 1 49 49 GLU H H 1 7.855 0.000 . 1 . . . . . 49 GLU H . 50169 1 92 . 1 . 1 49 49 GLU N N 15 119.471 0.000 . 1 . . . . . 49 GLU N . 50169 1 93 . 1 . 1 50 50 ALA H H 1 7.743 0.000 . 1 . . . . . 50 ALA H . 50169 1 94 . 1 . 1 50 50 ALA N N 15 119.425 0.000 . 1 . . . . . 50 ALA N . 50169 1 95 . 1 . 1 51 51 TYR H H 1 8.037 0.000 . 1 . . . . . 51 TYR H . 50169 1 96 . 1 . 1 51 51 TYR N N 15 116.011 0.000 . 1 . . . . . 51 TYR N . 50169 1 97 . 1 . 1 52 52 ASP H H 1 8.017 0.000 . 1 . . . . . 52 ASP H . 50169 1 98 . 1 . 1 52 52 ASP N N 15 122.016 0.000 . 1 . . . . . 52 ASP N . 50169 1 99 . 1 . 1 53 53 VAL H H 1 7.025 0.000 . 1 . . . . . 53 VAL H . 50169 1 100 . 1 . 1 53 53 VAL N N 15 115.379 0.000 . 1 . . . . . 53 VAL N . 50169 1 101 . 1 . 1 54 54 LEU H H 1 7.497 0.000 . 1 . . . . . 54 LEU H . 50169 1 102 . 1 . 1 54 54 LEU N N 15 110.835 0.000 . 1 . . . . . 54 LEU N . 50169 1 103 . 1 . 1 55 55 SER H H 1 7.752 0.000 . 1 . . . . . 55 SER H . 50169 1 104 . 1 . 1 55 55 SER N N 15 109.972 0.000 . 1 . . . . . 55 SER N . 50169 1 105 . 1 . 1 56 56 ASP H H 1 6.939 0.000 . 1 . . . . . 56 ASP H . 50169 1 106 . 1 . 1 56 56 ASP N N 15 124.964 0.000 . 1 . . . . . 56 ASP N . 50169 1 107 . 1 . 1 58 58 ARG H H 1 7.857 0.000 . 1 . . . . . 58 ARG H . 50169 1 108 . 1 . 1 58 58 ARG N N 15 116.461 0.000 . 1 . . . . . 58 ARG N . 50169 1 109 . 1 . 1 59 59 LYS H H 1 7.697 0.000 . 1 . . . . . 59 LYS H . 50169 1 110 . 1 . 1 59 59 LYS N N 15 119.697 0.000 . 1 . . . . . 59 LYS N . 50169 1 111 . 1 . 1 60 60 ARG H H 1 9.149 0.000 . 1 . . . . . 60 ARG H . 50169 1 112 . 1 . 1 60 60 ARG N N 15 122.639 0.000 . 1 . . . . . 60 ARG N . 50169 1 113 . 1 . 1 61 61 GLU H H 1 7.572 0.000 . 1 . . . . . 61 GLU H . 50169 1 114 . 1 . 1 61 61 GLU N N 15 117.568 0.000 . 1 . . . . . 61 GLU N . 50169 1 115 . 1 . 1 62 62 ILE H H 1 7.202 0.000 . 1 . . . . . 62 ILE H . 50169 1 116 . 1 . 1 62 62 ILE N N 15 118.172 0.000 . 1 . . . . . 62 ILE N . 50169 1 117 . 1 . 1 63 63 PHE H H 1 8.110 0.000 . 1 . . . . . 63 PHE H . 50169 1 118 . 1 . 1 63 63 PHE N N 15 121.366 0.000 . 1 . . . . . 63 PHE N . 50169 1 119 . 1 . 1 64 64 ASP H H 1 9.143 0.000 . 1 . . . . . 64 ASP H . 50169 1 120 . 1 . 1 64 64 ASP N N 15 120.428 0.000 . 1 . . . . . 64 ASP N . 50169 1 121 . 1 . 1 65 65 ARG H H 1 7.552 0.000 . 1 . . . . . 65 ARG H . 50169 1 122 . 1 . 1 65 65 ARG N N 15 117.804 0.000 . 1 . . . . . 65 ARG N . 50169 1 123 . 1 . 1 66 66 TYR H H 1 7.947 0.000 . 1 . . . . . 66 TYR H . 50169 1 124 . 1 . 1 66 66 TYR N N 15 117.930 0.000 . 1 . . . . . 66 TYR N . 50169 1 125 . 1 . 1 67 67 GLY H H 1 8.182 0.000 . 1 . . . . . 67 GLY H . 50169 1 126 . 1 . 1 67 67 GLY N N 15 110.149 0.000 . 1 . . . . . 67 GLY N . 50169 1 127 . 1 . 1 68 68 GLU H H 1 8.079 0.000 . 1 . . . . . 68 GLU H . 50169 1 128 . 1 . 1 68 68 GLU N N 15 120.156 0.000 . 1 . . . . . 68 GLU N . 50169 1 129 . 1 . 1 69 69 GLU H H 1 8.426 0.000 . 1 . . . . . 69 GLU H . 50169 1 130 . 1 . 1 69 69 GLU N N 15 121.920 0.000 . 1 . . . . . 69 GLU N . 50169 1 131 . 1 . 1 70 70 GLY H H 1 7.932 0.000 . 1 . . . . . 70 GLY H . 50169 1 132 . 1 . 1 70 70 GLY N N 15 115.765 0.000 . 1 . . . . . 70 GLY N . 50169 1 stop_ save_