################################### # 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_SH3A_L_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SH3A_L_shift_list _Assigned_chem_shift_list.Entry_ID 27819 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $all_samples_conditions _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 . _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' . . . 27819 1 2 '3D HNCA' . . . 27819 1 3 '3D HN(CO)CA' . . . 27819 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.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 6 6 VAL CA C 13 61.652 0.000 . 1 . . . . . 2 VAL CA . 27819 1 2 . 1 1 7 7 VAL H H 1 8.802 0.001 . 1 . . . . . 3 VAL H . 27819 1 3 . 1 1 7 7 VAL CA C 13 60.707 0.006 . 1 . . . . . 3 VAL CA . 27819 1 4 . 1 1 7 7 VAL N N 15 125.551 0.023 . 1 . . . . . 3 VAL N . 27819 1 5 . 1 1 8 8 TYR H H 1 8.884 0.001 . 1 . . . . . 4 TYR H . 27819 1 6 . 1 1 8 8 TYR CA C 13 57.426 0.010 . 1 . . . . . 4 TYR CA . 27819 1 7 . 1 1 8 8 TYR N N 15 123.018 0.017 . 1 . . . . . 4 TYR N . 27819 1 8 . 1 1 9 9 TYR H H 1 9.249 0.001 . 1 . . . . . 5 TYR H . 27819 1 9 . 1 1 9 9 TYR CA C 13 56.430 0.014 . 1 . . . . . 5 TYR CA . 27819 1 10 . 1 1 9 9 TYR N N 15 120.632 0.012 . 1 . . . . . 5 TYR N . 27819 1 11 . 1 1 10 10 ARG H H 1 9.469 0.001 . 1 . . . . . 6 ARG H . 27819 1 12 . 1 1 10 10 ARG CA C 13 53.468 0.021 . 1 . . . . . 6 ARG CA . 27819 1 13 . 1 1 10 10 ARG N N 15 121.789 0.022 . 1 . . . . . 6 ARG N . 27819 1 14 . 1 1 11 11 ALA H H 1 9.385 0.002 . 1 . . . . . 7 ALA H . 27819 1 15 . 1 1 11 11 ALA CA C 13 53.186 0.032 . 1 . . . . . 7 ALA CA . 27819 1 16 . 1 1 11 11 ALA N N 15 129.391 0.017 . 1 . . . . . 7 ALA N . 27819 1 17 . 1 1 12 12 LEU H H 1 9.676 0.001 . 1 . . . . . 8 LEU H . 27819 1 18 . 1 1 12 12 LEU CA C 13 55.084 0.035 . 1 . . . . . 8 LEU CA . 27819 1 19 . 1 1 12 12 LEU N N 15 123.622 0.011 . 1 . . . . . 8 LEU N . 27819 1 20 . 1 1 13 13 TYR H H 1 7.382 0.001 . 1 . . . . . 9 TYR H . 27819 1 21 . 1 1 13 13 TYR CA C 13 54.253 0.000 . 1 . . . . . 9 TYR CA . 27819 1 22 . 1 1 13 13 TYR N N 15 116.183 0.023 . 1 . . . . . 9 TYR N . 27819 1 23 . 1 1 14 14 PRO CA C 13 62.093 0.002 . 1 . . . . . 10 PRO CA . 27819 1 24 . 1 1 15 15 PHE H H 1 8.786 0.001 . 1 . . . . . 11 PHE H . 27819 1 25 . 1 1 15 15 PHE CA C 13 57.934 0.008 . 1 . . . . . 11 PHE CA . 27819 1 26 . 1 1 15 15 PHE N N 15 121.835 0.025 . 1 . . . . . 11 PHE N . 27819 1 27 . 1 1 16 16 GLU H H 1 7.589 0.001 . 1 . . . . . 12 GLU H . 27819 1 28 . 1 1 16 16 GLU CA C 13 54.254 0.020 . 1 . . . . . 12 GLU CA . 27819 1 29 . 1 1 16 16 GLU N N 15 127.187 0.021 . 1 . . . . . 12 GLU N . 27819 1 30 . 1 1 17 17 SER H H 1 8.174 0.004 . 1 . . . . . 13 SER H . 27819 1 31 . 1 1 17 17 SER CA C 13 59.078 0.031 . 1 . . . . . 13 SER CA . 27819 1 32 . 1 1 17 17 SER N N 15 117.443 0.020 . 1 . . . . . 13 SER N . 27819 1 33 . 1 1 18 18 ARG H H 1 8.843 0.003 . 1 . . . . . 14 ARG H . 27819 1 34 . 1 1 18 18 ARG CA C 13 55.623 0.018 . 1 . . . . . 14 ARG CA . 27819 1 35 . 1 1 18 18 ARG N N 15 124.369 0.074 . 1 . . . . . 14 ARG N . 27819 1 36 . 1 1 19 19 SER H H 1 7.793 0.002 . 1 . . . . . 15 SER H . 27819 1 37 . 1 1 19 19 SER CA C 13 56.847 0.000 . 1 . . . . . 15 SER CA . 27819 1 38 . 1 1 19 19 SER N N 15 111.790 0.013 . 1 . . . . . 15 SER N . 27819 1 39 . 1 1 20 20 HIS CA C 13 58.873 0.038 . 1 . . . . . 16 HIS CA . 27819 1 40 . 1 1 21 21 ASP H H 1 7.815 0.002 . 1 . . . . . 17 ASP H . 27819 1 41 . 1 1 21 21 ASP CA C 13 52.765 0.011 . 1 . . . . . 17 ASP CA . 27819 1 42 . 1 1 21 21 ASP N N 15 116.286 0.022 . 1 . . . . . 17 ASP N . 27819 1 43 . 1 1 22 22 GLU H H 1 7.672 0.002 . 1 . . . . . 18 GLU H . 27819 1 44 . 1 1 22 22 GLU CA C 13 54.773 0.014 . 1 . . . . . 18 GLU CA . 27819 1 45 . 1 1 22 22 GLU N N 15 118.822 0.013 . 1 . . . . . 18 GLU N . 27819 1 46 . 1 1 23 23 ILE H H 1 8.475 0.003 . 1 . . . . . 19 ILE H . 27819 1 47 . 1 1 23 23 ILE CA C 13 59.793 0.001 . 1 . . . . . 19 ILE CA . 27819 1 48 . 1 1 23 23 ILE N N 15 116.443 0.021 . 1 . . . . . 19 ILE N . 27819 1 49 . 1 1 24 24 THR H H 1 7.924 0.001 . 1 . . . . . 20 THR H . 27819 1 50 . 1 1 24 24 THR CA C 13 61.881 0.014 . 1 . . . . . 20 THR CA . 27819 1 51 . 1 1 24 24 THR N N 15 118.252 0.011 . 1 . . . . . 20 THR N . 27819 1 52 . 1 1 25 25 ILE H H 1 9.189 0.001 . 1 . . . . . 21 ILE H . 27819 1 53 . 1 1 25 25 ILE CA C 13 59.346 0.005 . 1 . . . . . 21 ILE CA . 27819 1 54 . 1 1 25 25 ILE N N 15 119.548 0.011 . 1 . . . . . 21 ILE N . 27819 1 55 . 1 1 26 26 GLN H H 1 9.302 0.001 . 1 . . . . . 22 GLN H . 27819 1 56 . 1 1 26 26 GLN CA C 13 52.103 0.000 . 1 . . . . . 22 GLN CA . 27819 1 57 . 1 1 26 26 GLN N N 15 122.602 0.004 . 1 . . . . . 22 GLN N . 27819 1 58 . 1 1 27 27 PRO CA C 13 64.039 0.012 . 1 . . . . . 23 PRO CA . 27819 1 59 . 1 1 28 28 GLY H H 1 8.882 0.001 . 1 . . . . . 24 GLY H . 27819 1 60 . 1 1 28 28 GLY CA C 13 44.909 0.034 . 1 . . . . . 24 GLY CA . 27819 1 61 . 1 1 28 28 GLY N N 15 113.548 0.018 . 1 . . . . . 24 GLY N . 27819 1 62 . 1 1 29 29 ASP H H 1 8.385 0.003 . 1 . . . . . 25 ASP H . 27819 1 63 . 1 1 29 29 ASP CA C 13 56.081 0.022 . 1 . . . . . 25 ASP CA . 27819 1 64 . 1 1 29 29 ASP N N 15 122.080 0.034 . 1 . . . . . 25 ASP N . 27819 1 65 . 1 1 30 30 ILE H H 1 8.264 0.002 . 1 . . . . . 26 ILE H . 27819 1 66 . 1 1 30 30 ILE CA C 13 59.107 0.027 . 1 . . . . . 26 ILE CA . 27819 1 67 . 1 1 30 30 ILE N N 15 121.082 0.053 . 1 . . . . . 26 ILE N . 27819 1 68 . 1 1 31 31 VAL H H 1 9.557 0.002 . 1 . . . . . 27 VAL H . 27819 1 69 . 1 1 31 31 VAL CA C 13 61.475 0.027 . 1 . . . . . 27 VAL CA . 27819 1 70 . 1 1 31 31 VAL N N 15 129.016 0.010 . 1 . . . . . 27 VAL N . 27819 1 71 . 1 1 32 32 MET H H 1 8.302 0.002 . 1 . . . . . 28 MET H . 27819 1 72 . 1 1 32 32 MET CA C 13 55.794 0.011 . 1 . . . . . 28 MET CA . 27819 1 73 . 1 1 32 32 MET N N 15 126.436 0.049 . 1 . . . . . 28 MET N . 27819 1 74 . 1 1 33 33 VAL H H 1 9.274 0.001 . 1 . . . . . 29 VAL H . 27819 1 75 . 1 1 33 33 VAL CA C 13 62.343 0.017 . 1 . . . . . 29 VAL CA . 27819 1 76 . 1 1 33 33 VAL N N 15 129.168 0.015 . 1 . . . . . 29 VAL N . 27819 1 77 . 1 1 34 34 LYS H H 1 8.489 0.003 . 1 . . . . . 30 LYS H . 27819 1 78 . 1 1 34 34 LYS CA C 13 55.681 0.003 . 1 . . . . . 30 LYS CA . 27819 1 79 . 1 1 34 34 LYS N N 15 127.061 0.076 . 1 . . . . . 30 LYS N . 27819 1 80 . 1 1 35 35 GLY H H 1 8.479 0.001 . 1 . . . . . 31 GLY H . 27819 1 81 . 1 1 35 35 GLY CA C 13 45.914 0.014 . 1 . . . . . 31 GLY CA . 27819 1 82 . 1 1 35 35 GLY N N 15 110.425 0.004 . 1 . . . . . 31 GLY N . 27819 1 83 . 1 1 36 36 GLU H H 1 8.638 0.001 . 1 . . . . . 32 GLU H . 27819 1 84 . 1 1 36 36 GLU CA C 13 56.983 0.000 . 1 . . . . . 32 GLU CA . 27819 1 85 . 1 1 36 36 GLU N N 15 120.097 0.035 . 1 . . . . . 32 GLU N . 27819 1 86 . 1 1 37 37 TRP CA C 13 57.463 0.004 . 1 . . . . . 33 TRP CA . 27819 1 87 . 1 1 38 38 VAL H H 1 7.811 0.001 . 1 . . . . . 34 VAL H . 27819 1 88 . 1 1 38 38 VAL CA C 13 62.559 0.041 . 1 . . . . . 34 VAL CA . 27819 1 89 . 1 1 38 38 VAL N N 15 120.824 0.017 . 1 . . . . . 34 VAL N . 27819 1 90 . 1 1 39 39 ASP H H 1 8.263 0.002 . 1 . . . . . 35 ASP H . 27819 1 91 . 1 1 39 39 ASP CA C 13 54.244 0.002 . 1 . . . . . 35 ASP CA . 27819 1 92 . 1 1 39 39 ASP N N 15 123.724 0.028 . 1 . . . . . 35 ASP N . 27819 1 93 . 1 1 40 40 GLU H H 1 8.601 0.001 . 1 . . . . . 36 GLU H . 27819 1 94 . 1 1 40 40 GLU CA C 13 57.493 0.035 . 1 . . . . . 36 GLU CA . 27819 1 95 . 1 1 40 40 GLU N N 15 122.841 0.021 . 1 . . . . . 36 GLU N . 27819 1 96 . 1 1 41 41 SER H H 1 8.443 0.003 . 1 . . . . . 37 SER H . 27819 1 97 . 1 1 41 41 SER CA C 13 59.492 0.000 . 1 . . . . . 37 SER CA . 27819 1 98 . 1 1 41 41 SER N N 15 115.877 0.046 . 1 . . . . . 37 SER N . 27819 1 99 . 1 1 42 42 GLN CA C 13 56.089 0.009 . 1 . . . . . 38 GLN CA . 27819 1 100 . 1 1 43 43 THR H H 1 8.130 0.001 . 1 . . . . . 39 THR H . 27819 1 101 . 1 1 43 43 THR CA C 13 62.100 0.008 . 1 . . . . . 39 THR CA . 27819 1 102 . 1 1 43 43 THR N N 15 113.223 0.010 . 1 . . . . . 39 THR N . 27819 1 103 . 1 1 44 44 GLY H H 1 8.308 0.001 . 1 . . . . . 40 GLY H . 27819 1 104 . 1 1 44 44 GLY CA C 13 45.023 0.000 . 1 . . . . . 40 GLY CA . 27819 1 105 . 1 1 44 44 GLY N N 15 111.295 0.015 . 1 . . . . . 40 GLY N . 27819 1 106 . 1 1 46 46 PRO CA C 13 63.382 0.004 . 1 . . . . . 42 PRO CA . 27819 1 107 . 1 1 47 47 GLY H H 1 8.476 0.001 . 1 . . . . . 43 GLY H . 27819 1 108 . 1 1 47 47 GLY CA C 13 45.816 0.000 . 1 . . . . . 43 GLY CA . 27819 1 109 . 1 1 47 47 GLY N N 15 108.432 0.010 . 1 . . . . . 43 GLY N . 27819 1 110 . 1 1 49 49 LEU CA C 13 52.814 0.009 . 1 . . . . . 45 LEU CA . 27819 1 111 . 1 1 50 50 GLY H H 1 7.758 0.001 . 1 . . . . . 46 GLY H . 27819 1 112 . 1 1 50 50 GLY CA C 13 44.501 0.035 . 1 . . . . . 46 GLY CA . 27819 1 113 . 1 1 50 50 GLY N N 15 108.341 0.032 . 1 . . . . . 46 GLY N . 27819 1 114 . 1 1 51 51 GLY H H 1 8.902 0.004 . 1 . . . . . 47 GLY H . 27819 1 115 . 1 1 51 51 GLY CA C 13 45.122 0.027 . 1 . . . . . 47 GLY CA . 27819 1 116 . 1 1 51 51 GLY N N 15 110.779 0.028 . 1 . . . . . 47 GLY N . 27819 1 117 . 1 1 52 52 GLU H H 1 8.706 0.002 . 1 . . . . . 48 GLU H . 27819 1 118 . 1 1 52 52 GLU CA C 13 54.631 0.000 . 1 . . . . . 48 GLU CA . 27819 1 119 . 1 1 52 52 GLU N N 15 119.062 0.018 . 1 . . . . . 48 GLU N . 27819 1 120 . 1 1 53 53 LEU H H 1 9.065 0.000 . 1 . . . . . 49 LEU H . 27819 1 121 . 1 1 53 53 LEU CA C 13 54.825 0.039 . 1 . . . . . 49 LEU CA . 27819 1 122 . 1 1 53 53 LEU N N 15 127.800 0.015 . 1 . . . . . 49 LEU N . 27819 1 123 . 1 1 54 54 LYS H H 1 9.828 0.001 . 1 . . . . . 50 LYS H . 27819 1 124 . 1 1 54 54 LYS CA C 13 57.526 0.012 . 1 . . . . . 50 LYS CA . 27819 1 125 . 1 1 54 54 LYS N N 15 128.084 0.014 . 1 . . . . . 50 LYS N . 27819 1 126 . 1 1 55 55 GLY H H 1 8.890 0.001 . 1 . . . . . 51 GLY H . 27819 1 127 . 1 1 55 55 GLY CA C 13 45.518 0.009 . 1 . . . . . 51 GLY CA . 27819 1 128 . 1 1 55 55 GLY N N 15 104.636 0.007 . 1 . . . . . 51 GLY N . 27819 1 129 . 1 1 56 56 LYS H H 1 7.917 0.001 . 1 . . . . . 52 LYS H . 27819 1 130 . 1 1 56 56 LYS CA C 13 54.806 0.014 . 1 . . . . . 52 LYS CA . 27819 1 131 . 1 1 56 56 LYS N N 15 122.235 0.012 . 1 . . . . . 52 LYS N . 27819 1 132 . 1 1 57 57 THR H H 1 8.298 0.001 . 1 . . . . . 53 THR H . 27819 1 133 . 1 1 57 57 THR CA C 13 59.866 0.009 . 1 . . . . . 53 THR CA . 27819 1 134 . 1 1 57 57 THR N N 15 116.027 0.007 . 1 . . . . . 53 THR N . 27819 1 135 . 1 1 58 58 GLY H H 1 8.696 0.001 . 1 . . . . . 54 GLY H . 27819 1 136 . 1 1 58 58 GLY CA C 13 45.261 0.044 . 1 . . . . . 54 GLY CA . 27819 1 137 . 1 1 58 58 GLY N N 15 111.744 0.013 . 1 . . . . . 54 GLY N . 27819 1 138 . 1 1 59 59 TRP H H 1 9.324 0.002 . 1 . . . . . 55 TRP H . 27819 1 139 . 1 1 59 59 TRP CA C 13 56.991 0.021 . 1 . . . . . 55 TRP CA . 27819 1 140 . 1 1 59 59 TRP N N 15 120.430 0.060 . 1 . . . . . 55 TRP N . 27819 1 141 . 1 1 60 60 PHE H H 1 9.613 0.001 . 1 . . . . . 56 PHE H . 27819 1 142 . 1 1 60 60 PHE CA C 13 54.712 0.000 . 1 . . . . . 56 PHE CA . 27819 1 143 . 1 1 60 60 PHE N N 15 118.413 0.034 . 1 . . . . . 56 PHE N . 27819 1 144 . 1 1 62 62 ALA CA C 13 54.706 0.016 . 1 . . . . . 58 ALA CA . 27819 1 145 . 1 1 63 63 ASN H H 1 8.377 0.002 . 1 . . . . . 59 ASN H . 27819 1 146 . 1 1 63 63 ASN CA C 13 53.332 0.017 . 1 . . . . . 59 ASN CA . 27819 1 147 . 1 1 63 63 ASN N N 15 109.045 0.029 . 1 . . . . . 59 ASN N . 27819 1 148 . 1 1 64 64 TYR H H 1 7.909 0.001 . 1 . . . . . 60 TYR H . 27819 1 149 . 1 1 64 64 TYR CA C 13 57.519 0.017 . 1 . . . . . 60 TYR CA . 27819 1 150 . 1 1 64 64 TYR N N 15 120.974 0.040 . 1 . . . . . 60 TYR N . 27819 1 151 . 1 1 65 65 ALA H H 1 8.040 0.001 . 1 . . . . . 61 ALA H . 27819 1 152 . 1 1 65 65 ALA CA C 13 50.943 0.011 . 1 . . . . . 61 ALA CA . 27819 1 153 . 1 1 65 65 ALA N N 15 122.801 0.031 . 1 . . . . . 61 ALA N . 27819 1 154 . 1 1 66 66 GLU H H 1 8.765 0.001 . 1 . . . . . 62 GLU H . 27819 1 155 . 1 1 66 66 GLU CA C 13 53.495 0.008 . 1 . . . . . 62 GLU CA . 27819 1 156 . 1 1 66 66 GLU N N 15 116.576 0.006 . 1 . . . . . 62 GLU N . 27819 1 157 . 1 1 67 67 LYS H H 1 8.784 0.001 . 1 . . . . . 63 LYS H . 27819 1 158 . 1 1 67 67 LYS CA C 13 57.054 0.033 . 1 . . . . . 63 LYS CA . 27819 1 159 . 1 1 67 67 LYS N N 15 127.169 0.029 . 1 . . . . . 63 LYS N . 27819 1 160 . 1 1 68 68 ILE H H 1 8.624 0.003 . 1 . . . . . 64 ILE H . 27819 1 161 . 1 1 68 68 ILE CA C 13 58.974 0.000 . 1 . . . . . 64 ILE CA . 27819 1 162 . 1 1 68 68 ILE N N 15 127.882 0.020 . 1 . . . . . 64 ILE N . 27819 1 stop_ save_