################################### # 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_chemical_shifts_AcAMP2F18W _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_AcAMP2F18W _Assigned_chem_shift_list.Entry_ID 6639 _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_reference _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 TOCSY 1 $sample-1 . 6639 1 2 NOESY 1 $sample-1 . 6639 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 1 1 VAL HA H 1 3.868 0.003 . 1 . . . . . . . . . 6639 1 2 . 1 1 1 1 VAL HB H 1 2.191 0.002 . 1 . . . . . . . . . 6639 1 3 . 1 1 1 1 VAL HG21 H 1 1.013 0.002 . 2 . . . . . . . . . 6639 1 4 . 1 1 1 1 VAL HG22 H 1 1.013 0.002 . 2 . . . . . . . . . 6639 1 5 . 1 1 1 1 VAL HG23 H 1 1.013 0.002 . 2 . . . . . . . . . 6639 1 6 . 1 1 2 2 GLY H H 1 8.912 0.002 . 1 . . . . . . . . . 6639 1 7 . 1 1 2 2 GLY HA2 H 1 3.977 0.004 . 2 . . . . . . . . . 6639 1 8 . 1 1 2 2 GLY HA3 H 1 4.101 0.003 . 2 . . . . . . . . . 6639 1 9 . 1 1 3 3 GLU H H 1 8.686 0.002 . 1 . . . . . . . . . 6639 1 10 . 1 1 3 3 GLU HA H 1 4.276 0.007 . 1 . . . . . . . . . 6639 1 11 . 1 1 3 3 GLU HB2 H 1 1.882 0.005 . 2 . . . . . . . . . 6639 1 12 . 1 1 3 3 GLU HB3 H 1 1.967 0.006 . 2 . . . . . . . . . 6639 1 13 . 1 1 3 3 GLU HG2 H 1 2.179 0.003 . 2 . . . . . . . . . 6639 1 14 . 1 1 3 3 GLU HG3 H 1 2.294 0.007 . 2 . . . . . . . . . 6639 1 15 . 1 1 4 4 CYS H H 1 7.753 0.002 . 1 . . . . . . . . . 6639 1 16 . 1 1 4 4 CYS HA H 1 4.417 0.005 . 1 . . . . . . . . . 6639 1 17 . 1 1 4 4 CYS HB2 H 1 2.755 0.005 . 2 . . . . . . . . . 6639 1 18 . 1 1 4 4 CYS HB3 H 1 3.093 0.003 . 2 . . . . . . . . . 6639 1 19 . 1 1 5 5 VAL H H 1 8.343 0.004 . 1 . . . . . . . . . 6639 1 20 . 1 1 5 5 VAL HA H 1 4.083 0.006 . 1 . . . . . . . . . 6639 1 21 . 1 1 5 5 VAL HB H 1 1.863 0.008 . 1 . . . . . . . . . 6639 1 22 . 1 1 5 5 VAL HG11 H 1 0.841 0.004 . 2 . . . . . . . . . 6639 1 23 . 1 1 5 5 VAL HG12 H 1 0.841 0.004 . 2 . . . . . . . . . 6639 1 24 . 1 1 5 5 VAL HG13 H 1 0.841 0.004 . 2 . . . . . . . . . 6639 1 25 . 1 1 6 6 ARG H H 1 9.303 0.006 . 1 . . . . . . . . . 6639 1 26 . 1 1 6 6 ARG HA H 1 3.845 0.004 . 1 . . . . . . . . . 6639 1 27 . 1 1 6 6 ARG HB2 H 1 1.790 0.005 . 2 . . . . . . . . . 6639 1 28 . 1 1 6 6 ARG HB3 H 1 1.883 0.004 . 2 . . . . . . . . . 6639 1 29 . 1 1 6 6 ARG HG2 H 1 1.560 0.007 . 2 . . . . . . . . . 6639 1 30 . 1 1 6 6 ARG HD2 H 1 3.154 0.007 . 2 . . . . . . . . . 6639 1 31 . 1 1 6 6 ARG HH21 H 1 6.691 0.002 . 2 . . . . . . . . . 6639 1 32 . 1 1 6 6 ARG HH22 H 1 7.079 0.002 . 2 . . . . . . . . . 6639 1 33 . 1 1 7 7 GLY H H 1 8.287 0.003 . 1 . . . . . . . . . 6639 1 34 . 1 1 7 7 GLY HA2 H 1 3.692 0.005 . 2 . . . . . . . . . 6639 1 35 . 1 1 7 7 GLY HA3 H 1 4.081 0.004 . 2 . . . . . . . . . 6639 1 36 . 1 1 8 8 ARG H H 1 7.843 0.003 . 1 . . . . . . . . . 6639 1 37 . 1 1 8 8 ARG HA H 1 4.628 0.005 . 1 . . . . . . . . . 6639 1 38 . 1 1 8 8 ARG HB2 H 1 1.816 0.013 . 2 . . . . . . . . . 6639 1 39 . 1 1 8 8 ARG HB3 H 1 1.870 0.004 . 2 . . . . . . . . . 6639 1 40 . 1 1 8 8 ARG HG2 H 1 1.526 0.001 . 2 . . . . . . . . . 6639 1 41 . 1 1 8 8 ARG HG3 H 1 1.614 0.001 . 2 . . . . . . . . . 6639 1 42 . 1 1 8 8 ARG HD2 H 1 3.133 0.005 . 2 . . . . . . . . . 6639 1 43 . 1 1 9 9 CYS H H 1 8.578 0.001 . 1 . . . . . . . . . 6639 1 44 . 1 1 9 9 CYS HA H 1 5.172 0.008 . 1 . . . . . . . . . 6639 1 45 . 1 1 9 9 CYS HB2 H 1 2.253 0.004 . 2 . . . . . . . . . 6639 1 46 . 1 1 9 9 CYS HB3 H 1 2.805 0.006 . 2 . . . . . . . . . 6639 1 47 . 1 1 10 10 PRO HA H 1 4.405 0.004 . 1 . . . . . . . . . 6639 1 48 . 1 1 10 10 PRO HB2 H 1 1.677 0.007 . 2 . . . . . . . . . 6639 1 49 . 1 1 10 10 PRO HB3 H 1 2.346 0.003 . 2 . . . . . . . . . 6639 1 50 . 1 1 10 10 PRO HG2 H 1 1.937 0.008 . 2 . . . . . . . . . 6639 1 51 . 1 1 10 10 PRO HG3 H 1 1.938 0.002 . 2 . . . . . . . . . 6639 1 52 . 1 1 10 10 PRO HD2 H 1 3.424 0.002 . 2 . . . . . . . . . 6639 1 53 . 1 1 10 10 PRO HD3 H 1 3.913 0.005 . 2 . . . . . . . . . 6639 1 54 . 1 1 11 11 SER H H 1 8.311 0.002 . 1 . . . . . . . . . 6639 1 55 . 1 1 11 11 SER HA H 1 4.111 0.004 . 1 . . . . . . . . . 6639 1 56 . 1 1 11 11 SER HB2 H 1 3.793 0.004 . 2 . . . . . . . . . 6639 1 57 . 1 1 12 12 GLY H H 1 8.862 0.003 . 1 . . . . . . . . . 6639 1 58 . 1 1 12 12 GLY HA2 H 1 3.632 0.004 . 2 . . . . . . . . . 6639 1 59 . 1 1 12 12 GLY HA3 H 1 4.187 0.008 . 2 . . . . . . . . . 6639 1 60 . 1 1 13 13 MET H H 1 7.907 0.005 . 1 . . . . . . . . . 6639 1 61 . 1 1 13 13 MET HA H 1 4.630 0.003 . 1 . . . . . . . . . 6639 1 62 . 1 1 13 13 MET HB2 H 1 1.710 0.004 . 2 . . . . . . . . . 6639 1 63 . 1 1 13 13 MET HB3 H 1 1.989 0.002 . 2 . . . . . . . . . 6639 1 64 . 1 1 13 13 MET HG2 H 1 2.295 0.003 . 2 . . . . . . . . . 6639 1 65 . 1 1 14 14 CYS H H 1 9.205 0.003 . 1 . . . . . . . . . 6639 1 66 . 1 1 14 14 CYS HA H 1 4.569 0.003 . 1 . . . . . . . . . 6639 1 67 . 1 1 14 14 CYS HB2 H 1 2.359 0.003 . 2 . . . . . . . . . 6639 1 68 . 1 1 14 14 CYS HB3 H 1 3.798 0.004 . 2 . . . . . . . . . 6639 1 69 . 1 1 15 15 CYS H H 1 8.759 0.003 . 1 . . . . . . . . . 6639 1 70 . 1 1 15 15 CYS HA H 1 4.718 0.004 . 1 . . . . . . . . . 6639 1 71 . 1 1 15 15 CYS HB2 H 1 2.842 0.003 . 2 . . . . . . . . . 6639 1 72 . 1 1 16 16 SER H H 1 9.634 0.002 . 1 . . . . . . . . . 6639 1 73 . 1 1 16 16 SER HA H 1 4.815 0.002 . 1 . . . . . . . . . 6639 1 74 . 1 1 16 16 SER HB2 H 1 4.065 0.004 . 2 . . . . . . . . . 6639 1 75 . 1 1 16 16 SER HB3 H 1 4.200 0.003 . 2 . . . . . . . . . 6639 1 76 . 1 1 17 17 GLN H H 1 8.991 0.001 . 1 . . . . . . . . . 6639 1 77 . 1 1 17 17 GLN HA H 1 3.936 0.003 . 1 . . . . . . . . . 6639 1 78 . 1 1 17 17 GLN HB2 H 1 1.474 0.001 . 2 . . . . . . . . . 6639 1 79 . 1 1 17 17 GLN HB3 H 1 1.642 0.002 . 2 . . . . . . . . . 6639 1 80 . 1 1 17 17 GLN HG2 H 1 1.380 0.005 . 2 . . . . . . . . . 6639 1 81 . 1 1 17 17 GLN HG3 H 1 1.573 0.002 . 2 . . . . . . . . . 6639 1 82 . 1 1 17 17 GLN HE21 H 1 7.591 0.001 . 2 . . . . . . . . . 6639 1 83 . 1 1 17 17 GLN HE22 H 1 7.047 0.001 . 2 . . . . . . . . . 6639 1 84 . 1 1 18 18 TRP H H 1 7.276 0.004 . 1 . . . . . . . . . 6639 1 85 . 1 1 18 18 TRP HA H 1 4.802 0.001 . 1 . . . . . . . . . 6639 1 86 . 1 1 18 18 TRP HB2 H 1 3.153 0.003 . 2 . . . . . . . . . 6639 1 87 . 1 1 18 18 TRP HB3 H 1 3.622 0.004 . 2 . . . . . . . . . 6639 1 88 . 1 1 18 18 TRP HD1 H 1 7.255 0.002 . 1 . . . . . . . . . 6639 1 89 . 1 1 18 18 TRP HE3 H 1 7.644 0.001 . 2 . . . . . . . . . 6639 1 90 . 1 1 18 18 TRP HE1 H 1 10.167 0.001 . 1 . . . . . . . . . 6639 1 91 . 1 1 18 18 TRP HZ3 H 1 7.121 0.000 . 1 . . . . . . . . . 6639 1 92 . 1 1 18 18 TRP HZ2 H 1 7.299 0.004 . 1 . . . . . . . . . 6639 1 93 . 1 1 18 18 TRP HH2 H 1 7.041 0.004 . 1 . . . . . . . . . 6639 1 94 . 1 1 19 19 GLY H H 1 7.792 0.005 . 1 . . . . . . . . . 6639 1 95 . 1 1 19 19 GLY HA2 H 1 3.531 0.008 . 2 . . . . . . . . . 6639 1 96 . 1 1 19 19 GLY HA3 H 1 4.001 0.001 . 2 . . . . . . . . . 6639 1 97 . 1 1 20 20 TYR H H 1 7.391 0.003 . 1 . . . . . . . . . 6639 1 98 . 1 1 20 20 TYR HA H 1 5.025 0.005 . 1 . . . . . . . . . 6639 1 99 . 1 1 20 20 TYR HB2 H 1 2.830 0.003 . 2 . . . . . . . . . 6639 1 100 . 1 1 20 20 TYR HB3 H 1 3.228 0.003 . 2 . . . . . . . . . 6639 1 101 . 1 1 20 20 TYR HD1 H 1 6.846 0.003 . 3 . . . . . . . . . 6639 1 102 . 1 1 20 20 TYR HE1 H 1 6.988 0.003 . 3 . . . . . . . . . 6639 1 103 . 1 1 21 21 CYS H H 1 8.801 0.003 . 1 . . . . . . . . . 6639 1 104 . 1 1 21 21 CYS HA H 1 5.478 0.003 . 1 . . . . . . . . . 6639 1 105 . 1 1 21 21 CYS HB2 H 1 2.771 0.008 . 2 . . . . . . . . . 6639 1 106 . 1 1 22 22 GLY H H 1 8.431 0.004 . 1 . . . . . . . . . 6639 1 107 . 1 1 22 22 GLY HA2 H 1 1.870 0.005 . 2 . . . . . . . . . 6639 1 108 . 1 1 22 22 GLY HA3 H 1 3.644 0.002 . 2 . . . . . . . . . 6639 1 109 . 1 1 23 23 LYS H H 1 8.032 0.002 . 1 . . . . . . . . . 6639 1 110 . 1 1 23 23 LYS HA H 1 4.896 0.004 . 1 . . . . . . . . . 6639 1 111 . 1 1 23 23 LYS HB2 H 1 1.621 0.004 . 2 . . . . . . . . . 6639 1 112 . 1 1 23 23 LYS HB3 H 1 1.831 0.001 . 2 . . . . . . . . . 6639 1 113 . 1 1 23 23 LYS HG2 H 1 1.304 0.001 . 2 . . . . . . . . . 6639 1 114 . 1 1 23 23 LYS HG3 H 1 1.409 0.006 . 2 . . . . . . . . . 6639 1 115 . 1 1 23 23 LYS HD2 H 1 1.629 0.005 . 2 . . . . . . . . . 6639 1 116 . 1 1 23 23 LYS HE2 H 1 2.864 0.005 . 2 . . . . . . . . . 6639 1 117 . 1 1 24 24 GLY H H 1 8.333 0.001 . 1 . . . . . . . . . 6639 1 118 . 1 1 24 24 GLY HA2 H 1 3.936 0.001 . 2 . . . . . . . . . 6639 1 119 . 1 1 24 24 GLY HA3 H 1 4.549 0.002 . 2 . . . . . . . . . 6639 1 120 . 1 1 25 25 PRO HA H 1 4.250 0.005 . 1 . . . . . . . . . 6639 1 121 . 1 1 25 25 PRO HB2 H 1 1.924 0.005 . 2 . . . . . . . . . 6639 1 122 . 1 1 25 25 PRO HB3 H 1 2.262 0.065 . 2 . . . . . . . . . 6639 1 123 . 1 1 25 25 PRO HG2 H 1 2.036 0.006 . 2 . . . . . . . . . 6639 1 124 . 1 1 25 25 PRO HG3 H 1 2.038 0.001 . 2 . . . . . . . . . 6639 1 125 . 1 1 25 25 PRO HD2 H 1 3.620 0.004 . 2 . . . . . . . . . 6639 1 126 . 1 1 25 25 PRO HD3 H 1 3.813 0.002 . 2 . . . . . . . . . 6639 1 127 . 1 1 26 26 LYS H H 1 8.794 0.002 . 1 . . . . . . . . . 6639 1 128 . 1 1 26 26 LYS HA H 1 4.027 0.004 . 1 . . . . . . . . . 6639 1 129 . 1 1 26 26 LYS HB3 H 1 1.809 0.005 . 2 . . . . . . . . . 6639 1 130 . 1 1 26 26 LYS HG2 H 1 1.129 0.031 . 2 . . . . . . . . . 6639 1 131 . 1 1 26 26 LYS HG3 H 1 1.388 0.003 . 2 . . . . . . . . . 6639 1 132 . 1 1 26 26 LYS HD2 H 1 1.600 0.005 . 2 . . . . . . . . . 6639 1 133 . 1 1 26 26 LYS HE2 H 1 2.863 0.004 . 2 . . . . . . . . . 6639 1 134 . 1 1 27 27 TYR H H 1 7.547 0.003 . 1 . . . . . . . . . 6639 1 135 . 1 1 27 27 TYR HA H 1 4.055 0.005 . 1 . . . . . . . . . 6639 1 136 . 1 1 27 27 TYR HB2 H 1 2.504 0.006 . 2 . . . . . . . . . 6639 1 137 . 1 1 27 27 TYR HB3 H 1 2.899 0.002 . 2 . . . . . . . . . 6639 1 138 . 1 1 27 27 TYR HD1 H 1 7.154 0.003 . 2 . . . . . . . . . 6639 1 139 . 1 1 27 27 TYR HE1 H 1 6.714 0.004 . 2 . . . . . . . . . 6639 1 140 . 1 1 28 28 CYS H H 1 8.448 0.003 . 1 . . . . . . . . . 6639 1 141 . 1 1 28 28 CYS HA H 1 4.509 0.006 . 1 . . . . . . . . . 6639 1 142 . 1 1 28 28 CYS HB2 H 1 2.714 0.005 . 2 . . . . . . . . . 6639 1 143 . 1 1 28 28 CYS HB3 H 1 3.200 0.008 . 2 . . . . . . . . . 6639 1 144 . 1 1 29 29 GLY H H 1 7.977 0.004 . 1 . . . . . . . . . 6639 1 145 . 1 1 29 29 GLY HA2 H 1 3.946 0.006 . 2 . . . . . . . . . 6639 1 146 . 1 1 29 29 GLY HA3 H 1 3.985 0.013 . 2 . . . . . . . . . 6639 1 147 . 1 1 30 30 ARG H H 1 8.280 0.005 . 1 . . . . . . . . . 6639 1 148 . 1 1 30 30 ARG HA H 1 4.254 0.002 . 1 . . . . . . . . . 6639 1 149 . 1 1 30 30 ARG HB2 H 1 1.683 0.001 . 2 . . . . . . . . . 6639 1 150 . 1 1 30 30 ARG HB3 H 1 1.846 0.012 . 2 . . . . . . . . . 6639 1 151 . 1 1 30 30 ARG HG2 H 1 1.579 0.010 . 2 . . . . . . . . . 6639 1 152 . 1 1 30 30 ARG HD2 H 1 3.143 0.003 . 2 . . . . . . . . . 6639 1 stop_ save_