################################### # 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_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SH3A_shift_list _Assigned_chem_shift_list.Entry_ID 27814 _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' . . . 27814 1 2 '3D HNCA' . . . 27814 1 3 '3D HN(CO)CA' . . . 27814 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 61.705 0.078 . 1 . . . . . 2 VAL CA . 27814 1 2 . 1 1 7 7 VAL H H 1 8.678 0.001 . 1 . . . . . 3 VAL H . 27814 1 3 . 1 1 7 7 VAL CA C 13 60.606 0.054 . 1 . . . . . 3 VAL CA . 27814 1 4 . 1 1 7 7 VAL N N 15 125.104 0.006 . 1 . . . . . 3 VAL N . 27814 1 5 . 1 1 8 8 TYR H H 1 8.874 0.001 . 1 . . . . . 4 TYR H . 27814 1 6 . 1 1 8 8 TYR CA C 13 57.382 0.039 . 1 . . . . . 4 TYR CA . 27814 1 7 . 1 1 8 8 TYR N N 15 122.928 0.014 . 1 . . . . . 4 TYR N . 27814 1 8 . 1 1 9 9 TYR H H 1 9.297 0.001 . 1 . . . . . 5 TYR H . 27814 1 9 . 1 1 9 9 TYR CA C 13 56.360 0.041 . 1 . . . . . 5 TYR CA . 27814 1 10 . 1 1 9 9 TYR N N 15 121.003 0.030 . 1 . . . . . 5 TYR N . 27814 1 11 . 1 1 10 10 ARG H H 1 9.457 0.001 . 1 . . . . . 6 ARG H . 27814 1 12 . 1 1 10 10 ARG CA C 13 53.414 0.029 . 1 . . . . . 6 ARG CA . 27814 1 13 . 1 1 10 10 ARG N N 15 121.577 0.012 . 1 . . . . . 6 ARG N . 27814 1 14 . 1 1 11 11 ALA H H 1 9.386 0.002 . 1 . . . . . 7 ALA H . 27814 1 15 . 1 1 11 11 ALA CA C 13 52.957 0.054 . 1 . . . . . 7 ALA CA . 27814 1 16 . 1 1 11 11 ALA N N 15 129.225 0.010 . 1 . . . . . 7 ALA N . 27814 1 17 . 1 1 12 12 LEU H H 1 9.608 0.002 . 1 . . . . . 8 LEU H . 27814 1 18 . 1 1 12 12 LEU CA C 13 55.128 0.055 . 1 . . . . . 8 LEU CA . 27814 1 19 . 1 1 12 12 LEU N N 15 123.699 0.023 . 1 . . . . . 8 LEU N . 27814 1 20 . 1 1 13 13 TYR H H 1 7.301 0.001 . 1 . . . . . 9 TYR H . 27814 1 21 . 1 1 13 13 TYR CA C 13 53.728 0.000 . 1 . . . . . 9 TYR CA . 27814 1 22 . 1 1 13 13 TYR N N 15 116.685 0.031 . 1 . . . . . 9 TYR N . 27814 1 23 . 1 1 14 14 PRO CA C 13 62.086 0.059 . 1 . . . . . 10 PRO CA . 27814 1 24 . 1 1 15 15 PHE H H 1 8.701 0.000 . 1 . . . . . 11 PHE H . 27814 1 25 . 1 1 15 15 PHE CA C 13 57.993 0.050 . 1 . . . . . 11 PHE CA . 27814 1 26 . 1 1 15 15 PHE N N 15 121.919 0.018 . 1 . . . . . 11 PHE N . 27814 1 27 . 1 1 16 16 GLU H H 1 7.657 0.000 . 1 . . . . . 12 GLU H . 27814 1 28 . 1 1 16 16 GLU CA C 13 54.329 0.012 . 1 . . . . . 12 GLU CA . 27814 1 29 . 1 1 16 16 GLU N N 15 126.979 0.025 . 1 . . . . . 12 GLU N . 27814 1 30 . 1 1 17 17 SER H H 1 8.225 0.000 . 1 . . . . . 13 SER H . 27814 1 31 . 1 1 17 17 SER CA C 13 58.704 0.068 . 1 . . . . . 13 SER CA . 27814 1 32 . 1 1 17 17 SER N N 15 118.044 0.029 . 1 . . . . . 13 SER N . 27814 1 33 . 1 1 18 18 ARG H H 1 9.101 0.004 . 1 . . . . . 14 ARG H . 27814 1 34 . 1 1 18 18 ARG CA C 13 55.768 0.030 . 1 . . . . . 14 ARG CA . 27814 1 35 . 1 1 18 18 ARG N N 15 124.364 0.026 . 1 . . . . . 14 ARG N . 27814 1 36 . 1 1 19 19 SER H H 1 7.891 0.001 . 1 . . . . . 15 SER H . 27814 1 37 . 1 1 19 19 SER CA C 13 56.864 0.000 . 1 . . . . . 15 SER CA . 27814 1 38 . 1 1 19 19 SER N N 15 112.642 0.045 . 1 . . . . . 15 SER N . 27814 1 39 . 1 1 20 20 HIS CA C 13 58.562 0.052 . 1 . . . . . 16 HIS CA . 27814 1 40 . 1 1 21 21 ASP H H 1 8.036 0.001 . 1 . . . . . 17 ASP H . 27814 1 41 . 1 1 21 21 ASP CA C 13 53.715 0.021 . 1 . . . . . 17 ASP CA . 27814 1 42 . 1 1 21 21 ASP N N 15 116.454 0.021 . 1 . . . . . 17 ASP N . 27814 1 43 . 1 1 22 22 GLU H H 1 7.645 0.001 . 1 . . . . . 18 GLU H . 27814 1 44 . 1 1 22 22 GLU CA C 13 54.888 0.010 . 1 . . . . . 18 GLU CA . 27814 1 45 . 1 1 22 22 GLU N N 15 118.761 0.029 . 1 . . . . . 18 GLU N . 27814 1 46 . 1 1 23 23 ILE H H 1 8.351 0.001 . 1 . . . . . 19 ILE H . 27814 1 47 . 1 1 23 23 ILE CA C 13 59.676 0.052 . 1 . . . . . 19 ILE CA . 27814 1 48 . 1 1 23 23 ILE N N 15 115.945 0.025 . 1 . . . . . 19 ILE N . 27814 1 49 . 1 1 24 24 THR H H 1 7.920 0.001 . 1 . . . . . 20 THR H . 27814 1 50 . 1 1 24 24 THR CA C 13 61.693 0.092 . 1 . . . . . 20 THR CA . 27814 1 51 . 1 1 24 24 THR N N 15 118.230 0.018 . 1 . . . . . 20 THR N . 27814 1 52 . 1 1 25 25 ILE H H 1 9.115 0.000 . 1 . . . . . 21 ILE H . 27814 1 53 . 1 1 25 25 ILE CA C 13 59.209 0.041 . 1 . . . . . 21 ILE CA . 27814 1 54 . 1 1 25 25 ILE N N 15 119.814 0.025 . 1 . . . . . 21 ILE N . 27814 1 55 . 1 1 26 26 GLN H H 1 9.254 0.002 . 1 . . . . . 22 GLN H . 27814 1 56 . 1 1 26 26 GLN CA C 13 52.035 0.000 . 1 . . . . . 22 GLN CA . 27814 1 57 . 1 1 26 26 GLN N N 15 122.588 0.027 . 1 . . . . . 22 GLN N . 27814 1 58 . 1 1 27 27 PRO CA C 13 63.860 0.113 . 1 . . . . . 23 PRO CA . 27814 1 59 . 1 1 28 28 GLY H H 1 8.826 0.001 . 1 . . . . . 24 GLY H . 27814 1 60 . 1 1 28 28 GLY CA C 13 44.787 0.074 . 1 . . . . . 24 GLY CA . 27814 1 61 . 1 1 28 28 GLY N N 15 113.532 0.022 . 1 . . . . . 24 GLY N . 27814 1 62 . 1 1 29 29 ASP H H 1 8.355 0.001 . 1 . . . . . 25 ASP H . 27814 1 63 . 1 1 29 29 ASP CA C 13 56.109 0.078 . 1 . . . . . 25 ASP CA . 27814 1 64 . 1 1 29 29 ASP N N 15 122.301 0.052 . 1 . . . . . 25 ASP N . 27814 1 65 . 1 1 30 30 ILE H H 1 8.272 0.003 . 1 . . . . . 26 ILE H . 27814 1 66 . 1 1 30 30 ILE CA C 13 59.410 0.054 . 1 . . . . . 26 ILE CA . 27814 1 67 . 1 1 30 30 ILE N N 15 121.310 0.053 . 1 . . . . . 26 ILE N . 27814 1 68 . 1 1 31 31 VAL H H 1 9.565 0.003 . 1 . . . . . 27 VAL H . 27814 1 69 . 1 1 31 31 VAL CA C 13 61.331 0.144 . 1 . . . . . 27 VAL CA . 27814 1 70 . 1 1 31 31 VAL N N 15 128.864 0.042 . 1 . . . . . 27 VAL N . 27814 1 71 . 1 1 32 32 MET H H 1 8.304 0.004 . 1 . . . . . 28 MET H . 27814 1 72 . 1 1 32 32 MET CA C 13 55.770 0.008 . 1 . . . . . 28 MET CA . 27814 1 73 . 1 1 32 32 MET N N 15 126.641 0.088 . 1 . . . . . 28 MET N . 27814 1 74 . 1 1 33 33 VAL H H 1 9.260 0.001 . 1 . . . . . 29 VAL H . 27814 1 75 . 1 1 33 33 VAL CA C 13 62.359 0.071 . 1 . . . . . 29 VAL CA . 27814 1 76 . 1 1 33 33 VAL N N 15 129.490 0.017 . 1 . . . . . 29 VAL N . 27814 1 77 . 1 1 34 34 LYS H H 1 8.598 0.001 . 1 . . . . . 30 LYS H . 27814 1 78 . 1 1 34 34 LYS CA C 13 55.807 0.040 . 1 . . . . . 30 LYS CA . 27814 1 79 . 1 1 34 34 LYS N N 15 127.117 0.044 . 1 . . . . . 30 LYS N . 27814 1 80 . 1 1 35 35 GLY H H 1 8.419 0.001 . 1 . . . . . 31 GLY H . 27814 1 81 . 1 1 35 35 GLY CA C 13 45.687 0.057 . 1 . . . . . 31 GLY CA . 27814 1 82 . 1 1 35 35 GLY N N 15 110.226 0.090 . 1 . . . . . 31 GLY N . 27814 1 83 . 1 1 36 36 GLU H H 1 8.478 0.003 . 1 . . . . . 32 GLU H . 27814 1 84 . 1 1 36 36 GLU CA C 13 56.482 0.006 . 1 . . . . . 32 GLU CA . 27814 1 85 . 1 1 36 36 GLU N N 15 119.641 0.060 . 1 . . . . . 32 GLU N . 27814 1 86 . 1 1 37 37 TRP H H 1 8.226 0.002 . 1 . . . . . 33 TRP H . 27814 1 87 . 1 1 37 37 TRP CA C 13 57.407 0.034 . 1 . . . . . 33 TRP CA . 27814 1 88 . 1 1 37 37 TRP N N 15 122.323 0.003 . 1 . . . . . 33 TRP N . 27814 1 89 . 1 1 38 38 VAL H H 1 7.837 0.001 . 1 . . . . . 34 VAL H . 27814 1 90 . 1 1 38 38 VAL CA C 13 62.215 0.016 . 1 . . . . . 34 VAL CA . 27814 1 91 . 1 1 38 38 VAL N N 15 121.706 0.062 . 1 . . . . . 34 VAL N . 27814 1 92 . 1 1 39 39 ASP H H 1 8.182 0.006 . 1 . . . . . 35 ASP H . 27814 1 93 . 1 1 39 39 ASP CA C 13 54.088 0.066 . 1 . . . . . 35 ASP CA . 27814 1 94 . 1 1 39 39 ASP N N 15 123.436 0.033 . 1 . . . . . 35 ASP N . 27814 1 95 . 1 1 40 40 GLU H H 1 8.536 0.003 . 1 . . . . . 36 GLU H . 27814 1 96 . 1 1 40 40 GLU CA C 13 57.451 0.009 . 1 . . . . . 36 GLU CA . 27814 1 97 . 1 1 40 40 GLU N N 15 122.522 0.011 . 1 . . . . . 36 GLU N . 27814 1 98 . 1 1 41 41 SER H H 1 8.431 0.002 . 1 . . . . . 37 SER H . 27814 1 99 . 1 1 41 41 SER CA C 13 59.400 0.058 . 1 . . . . . 37 SER CA . 27814 1 100 . 1 1 41 41 SER N N 15 115.803 0.009 . 1 . . . . . 37 SER N . 27814 1 101 . 1 1 42 42 GLN H H 1 8.178 0.001 . 1 . . . . . 38 GLN H . 27814 1 102 . 1 1 42 42 GLN CA C 13 55.936 0.021 . 1 . . . . . 38 GLN CA . 27814 1 103 . 1 1 42 42 GLN N N 15 121.437 0.033 . 1 . . . . . 38 GLN N . 27814 1 104 . 1 1 43 43 THR H H 1 8.049 0.002 . 1 . . . . . 39 THR H . 27814 1 105 . 1 1 43 43 THR CA C 13 62.042 0.054 . 1 . . . . . 39 THR CA . 27814 1 106 . 1 1 43 43 THR N N 15 112.929 0.129 . 1 . . . . . 39 THR N . 27814 1 107 . 1 1 44 44 GLY H H 1 8.228 0.002 . 1 . . . . . 40 GLY H . 27814 1 108 . 1 1 44 44 GLY CA C 13 44.997 0.127 . 1 . . . . . 40 GLY CA . 27814 1 109 . 1 1 44 44 GLY N N 15 111.245 0.000 . 1 . . . . . 40 GLY N . 27814 1 110 . 1 1 45 45 GLU H H 1 7.879 0.011 . 1 . . . . . 41 GLU H . 27814 1 111 . 1 1 45 45 GLU CA C 13 54.016 0.000 . 1 . . . . . 41 GLU CA . 27814 1 112 . 1 1 45 45 GLU N N 15 121.402 0.027 . 1 . . . . . 41 GLU N . 27814 1 113 . 1 1 46 46 PRO CA C 13 63.679 0.068 . 1 . . . . . 42 PRO CA . 27814 1 114 . 1 1 47 47 GLY H H 1 8.477 0.001 . 1 . . . . . 43 GLY H . 27814 1 115 . 1 1 47 47 GLY CA C 13 45.215 0.042 . 1 . . . . . 43 GLY CA . 27814 1 116 . 1 1 47 47 GLY N N 15 109.032 0.049 . 1 . . . . . 43 GLY N . 27814 1 117 . 1 1 48 48 TRP H H 1 8.139 0.002 . 1 . . . . . 44 TRP H . 27814 1 118 . 1 1 48 48 TRP CA C 13 54.543 0.012 . 1 . . . . . 44 TRP CA . 27814 1 119 . 1 1 48 48 TRP N N 15 120.432 0.026 . 1 . . . . . 44 TRP N . 27814 1 120 . 1 1 49 49 LEU H H 1 7.988 0.003 . 1 . . . . . 45 LEU H . 27814 1 121 . 1 1 49 49 LEU CA C 13 54.541 0.000 . 1 . . . . . 45 LEU CA . 27814 1 122 . 1 1 49 49 LEU N N 15 120.589 0.040 . 1 . . . . . 45 LEU N . 27814 1 123 . 1 1 50 50 GLY CA C 13 44.716 0.000 . 1 . . . . . 46 GLY CA . 27814 1 124 . 1 1 51 51 GLY H H 1 8.862 0.003 . 1 . . . . . 47 GLY H . 27814 1 125 . 1 1 51 51 GLY CA C 13 45.190 0.039 . 1 . . . . . 47 GLY CA . 27814 1 126 . 1 1 51 51 GLY N N 15 110.807 0.038 . 1 . . . . . 47 GLY N . 27814 1 127 . 1 1 52 52 GLU H H 1 8.725 0.001 . 1 . . . . . 48 GLU H . 27814 1 128 . 1 1 52 52 GLU CA C 13 54.596 0.005 . 1 . . . . . 48 GLU CA . 27814 1 129 . 1 1 52 52 GLU N N 15 119.264 0.018 . 1 . . . . . 48 GLU N . 27814 1 130 . 1 1 53 53 LEU H H 1 9.068 0.001 . 1 . . . . . 49 LEU H . 27814 1 131 . 1 1 53 53 LEU CA C 13 54.752 0.017 . 1 . . . . . 49 LEU CA . 27814 1 132 . 1 1 53 53 LEU N N 15 127.797 0.041 . 1 . . . . . 49 LEU N . 27814 1 133 . 1 1 54 54 LYS H H 1 9.836 0.002 . 1 . . . . . 50 LYS H . 27814 1 134 . 1 1 54 54 LYS CA C 13 57.419 0.034 . 1 . . . . . 50 LYS CA . 27814 1 135 . 1 1 54 54 LYS N N 15 128.072 0.024 . 1 . . . . . 50 LYS N . 27814 1 136 . 1 1 55 55 GLY H H 1 8.884 0.002 . 1 . . . . . 51 GLY H . 27814 1 137 . 1 1 55 55 GLY CA C 13 45.497 0.057 . 1 . . . . . 51 GLY CA . 27814 1 138 . 1 1 55 55 GLY N N 15 104.618 0.081 . 1 . . . . . 51 GLY N . 27814 1 139 . 1 1 56 56 LYS H H 1 7.901 0.001 . 1 . . . . . 52 LYS H . 27814 1 140 . 1 1 56 56 LYS CA C 13 54.726 0.004 . 1 . . . . . 52 LYS CA . 27814 1 141 . 1 1 56 56 LYS N N 15 122.136 0.018 . 1 . . . . . 52 LYS N . 27814 1 142 . 1 1 57 57 THR H H 1 8.302 0.003 . 1 . . . . . 53 THR H . 27814 1 143 . 1 1 57 57 THR CA C 13 59.755 0.066 . 1 . . . . . 53 THR CA . 27814 1 144 . 1 1 57 57 THR N N 15 115.865 0.031 . 1 . . . . . 53 THR N . 27814 1 145 . 1 1 58 58 GLY H H 1 8.662 0.001 . 1 . . . . . 54 GLY H . 27814 1 146 . 1 1 58 58 GLY CA C 13 45.274 0.007 . 1 . . . . . 54 GLY CA . 27814 1 147 . 1 1 58 58 GLY N N 15 111.769 0.046 . 1 . . . . . 54 GLY N . 27814 1 148 . 1 1 59 59 TRP H H 1 9.058 0.001 . 1 . . . . . 55 TRP H . 27814 1 149 . 1 1 59 59 TRP CA C 13 56.536 0.000 . 1 . . . . . 55 TRP CA . 27814 1 150 . 1 1 59 59 TRP N N 15 120.044 0.016 . 1 . . . . . 55 TRP N . 27814 1 151 . 1 1 60 60 PHE H H 1 8.162 0.000 . 1 . . . . . 56 PHE H . 27814 1 152 . 1 1 60 60 PHE CA C 13 61.222 0.000 . 1 . . . . . 56 PHE CA . 27814 1 153 . 1 1 60 60 PHE N N 15 121.840 0.000 . 1 . . . . . 56 PHE N . 27814 1 154 . 1 1 61 61 PRO CA C 13 61.675 0.091 . 1 . . . . . 57 PRO CA . 27814 1 155 . 1 1 62 62 ALA H H 1 7.869 0.002 . 1 . . . . . 58 ALA H . 27814 1 156 . 1 1 62 62 ALA CA C 13 54.811 0.018 . 1 . . . . . 58 ALA CA . 27814 1 157 . 1 1 62 62 ALA N N 15 127.125 0.006 . 1 . . . . . 58 ALA N . 27814 1 158 . 1 1 63 63 ASN H H 1 8.429 0.001 . 1 . . . . . 59 ASN H . 27814 1 159 . 1 1 63 63 ASN CA C 13 53.734 0.000 . 1 . . . . . 59 ASN CA . 27814 1 160 . 1 1 63 63 ASN N N 15 109.594 0.041 . 1 . . . . . 59 ASN N . 27814 1 161 . 1 1 64 64 TYR CA C 13 57.384 0.000 . 1 . . . . . 60 TYR CA . 27814 1 162 . 1 1 65 65 ALA H H 1 8.142 0.000 . 1 . . . . . 61 ALA H . 27814 1 163 . 1 1 65 65 ALA CA C 13 50.989 0.006 . 1 . . . . . 61 ALA CA . 27814 1 164 . 1 1 65 65 ALA N N 15 122.598 0.067 . 1 . . . . . 61 ALA N . 27814 1 165 . 1 1 66 66 GLU H H 1 8.792 0.001 . 1 . . . . . 62 GLU H . 27814 1 166 . 1 1 66 66 GLU CA C 13 53.610 0.020 . 1 . . . . . 62 GLU CA . 27814 1 167 . 1 1 66 66 GLU N N 15 117.013 0.022 . 1 . . . . . 62 GLU N . 27814 1 168 . 1 1 67 67 LYS H H 1 8.790 0.002 . 1 . . . . . 63 LYS H . 27814 1 169 . 1 1 67 67 LYS CA C 13 57.168 0.032 . 1 . . . . . 63 LYS CA . 27814 1 170 . 1 1 67 67 LYS N N 15 127.469 0.036 . 1 . . . . . 63 LYS N . 27814 1 171 . 1 1 68 68 ILE H H 1 8.605 0.002 . 1 . . . . . 64 ILE H . 27814 1 172 . 1 1 68 68 ILE CA C 13 59.480 0.000 . 1 . . . . . 64 ILE CA . 27814 1 173 . 1 1 68 68 ILE N N 15 129.217 0.052 . 1 . . . . . 64 ILE N . 27814 1 174 . 1 1 69 69 PRO CA C 13 63.429 0.071 . 1 . . . . . 65 PRO CA . 27814 1 175 . 1 1 70 70 GLU H H 1 8.022 0.001 . 1 . . . . . 66 GLU H . 27814 1 176 . 1 1 70 70 GLU CA C 13 58.123 0.000 . 1 . . . . . 66 GLU CA . 27814 1 177 . 1 1 70 70 GLU N N 15 126.793 0.009 . 1 . . . . . 66 GLU N . 27814 1 stop_ save_ ################################### # 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_conformation2_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SH3A_conformation2_shift_list _Assigned_chem_shift_list.Entry_ID 27814 _Assigned_chem_shift_list.ID 2 _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' . . . 27814 2 2 '3D HNCA' . . . 27814 2 3 '3D HN(CO)CA' . . . 27814 2 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 . 2 1 33 33 VAL CA C 13 62.205 0.066 . 1 . . . . . 29 VAL CA . 27814 2 2 . 2 1 34 34 LYS H H 1 8.458 0.001 . 1 . . . . . 30 LYS H . 27814 2 3 . 2 1 34 34 LYS CA C 13 56.503 0.027 . 1 . . . . . 30 LYS CA . 27814 2 4 . 2 1 34 34 LYS N N 15 125.727 0.011 . 1 . . . . . 30 LYS N . 27814 2 5 . 2 1 35 35 GLY H H 1 8.298 0.002 . 1 . . . . . 31 GLY H . 27814 2 6 . 2 1 35 35 GLY CA C 13 45.137 0.029 . 1 . . . . . 31 GLY CA . 27814 2 7 . 2 1 35 35 GLY N N 15 109.984 0.063 . 1 . . . . . 31 GLY N . 27814 2 8 . 2 1 36 36 GLU H H 1 8.208 0.002 . 1 . . . . . 32 GLU H . 27814 2 9 . 2 1 36 36 GLU CA C 13 56.402 0.024 . 1 . . . . . 32 GLU CA . 27814 2 10 . 2 1 36 36 GLU N N 15 120.431 0.034 . 1 . . . . . 32 GLU N . 27814 2 11 . 2 1 37 37 TRP H H 1 8.229 0.002 . 1 . . . . . 33 TRP H . 27814 2 12 . 2 1 37 37 TRP CA C 13 57.396 0.028 . 1 . . . . . 33 TRP CA . 27814 2 13 . 2 1 37 37 TRP N N 15 122.646 0.016 . 1 . . . . . 33 TRP N . 27814 2 14 . 2 1 38 38 VAL H H 1 7.824 0.001 . 1 . . . . . 34 VAL H . 27814 2 15 . 2 1 38 38 VAL CA C 13 61.774 0.063 . 1 . . . . . 34 VAL CA . 27814 2 16 . 2 1 38 38 VAL N N 15 123.209 0.007 . 1 . . . . . 34 VAL N . 27814 2 17 . 2 1 39 39 ASP H H 1 8.189 0.001 . 1 . . . . . 35 ASP H . 27814 2 18 . 2 1 39 39 ASP CA C 13 53.898 0.019 . 1 . . . . . 35 ASP CA . 27814 2 19 . 2 1 39 39 ASP N N 15 123.987 0.120 . 1 . . . . . 35 ASP N . 27814 2 20 . 2 1 40 40 GLU H H 1 8.549 0.000 . 1 . . . . . 36 GLU H . 27814 2 21 . 2 1 40 40 GLU CA C 13 57.103 0.025 . 1 . . . . . 36 GLU CA . 27814 2 22 . 2 1 40 40 GLU N N 15 123.398 0.025 . 1 . . . . . 36 GLU N . 27814 2 23 . 2 1 41 41 SER H H 1 8.462 0.000 . 1 . . . . . 37 SER H . 27814 2 24 . 2 1 41 41 SER CA C 13 59.423 0.000 . 1 . . . . . 37 SER CA . 27814 2 25 . 2 1 41 41 SER N N 15 116.396 0.032 . 1 . . . . . 37 SER N . 27814 2 26 . 2 1 42 42 GLN CA C 13 55.864 0.015 . 1 . . . . . 38 GLN CA . 27814 2 27 . 2 1 43 43 THR H H 1 7.999 0.001 . 1 . . . . . 39 THR H . 27814 2 28 . 2 1 43 43 THR CA C 13 62.086 0.065 . 1 . . . . . 39 THR CA . 27814 2 29 . 2 1 43 43 THR N N 15 113.556 0.047 . 1 . . . . . 39 THR N . 27814 2 30 . 2 1 44 44 GLY H H 1 8.216 0.001 . 1 . . . . . 40 GLY H . 27814 2 31 . 2 1 44 44 GLY CA C 13 45.010 0.064 . 1 . . . . . 40 GLY CA . 27814 2 32 . 2 1 44 44 GLY N N 15 110.927 0.040 . 1 . . . . . 40 GLY N . 27814 2 33 . 2 1 45 45 GLU H H 1 8.058 0.001 . 1 . . . . . 41 GLU H . 27814 2 34 . 2 1 45 45 GLU CA C 13 54.302 0.000 . 1 . . . . . 41 GLU CA . 27814 2 35 . 2 1 45 45 GLU N N 15 121.610 0.017 . 1 . . . . . 41 GLU N . 27814 2 36 . 2 1 47 47 GLY CA C 13 45.363 0.063 . 1 . . . . . 43 GLY CA . 27814 2 37 . 2 1 48 48 TRP H H 1 7.916 0.001 . 1 . . . . . 44 TRP H . 27814 2 38 . 2 1 48 48 TRP CA C 13 57.528 0.023 . 1 . . . . . 44 TRP CA . 27814 2 39 . 2 1 48 48 TRP N N 15 120.805 0.014 . 1 . . . . . 44 TRP N . 27814 2 40 . 2 1 49 49 LEU H H 1 8.094 0.003 . 1 . . . . . 45 LEU H . 27814 2 41 . 2 1 49 49 LEU CA C 13 55.213 0.026 . 1 . . . . . 45 LEU CA . 27814 2 42 . 2 1 49 49 LEU N N 15 124.649 0.014 . 1 . . . . . 45 LEU N . 27814 2 43 . 2 1 50 50 GLY H H 1 7.531 0.000 . 1 . . . . . 46 GLY H . 27814 2 44 . 2 1 50 50 GLY CA C 13 45.459 0.078 . 1 . . . . . 46 GLY CA . 27814 2 45 . 2 1 50 50 GLY N N 15 108.255 0.051 . 1 . . . . . 46 GLY N . 27814 2 46 . 2 1 51 51 GLY H H 1 8.084 0.001 . 1 . . . . . 47 GLY H . 27814 2 47 . 2 1 51 51 GLY CA C 13 45.265 0.000 . 1 . . . . . 47 GLY CA . 27814 2 48 . 2 1 51 51 GLY N N 15 108.463 0.058 . 1 . . . . . 47 GLY N . 27814 2 stop_ save_