################################### # 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_AcAMP2F18Wb_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode AcAMP2F18Wb_shift _Assigned_chem_shift_list.Entry_ID 6647 _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 ; The atom HA2 of GLY22 shows up at 1.739, due to near by Tyr27. The atoms HG2 and HG3 of GLN17 are upfield shifted (at 0.777 and 1.088 respectively); residue 17 is shielded due the proximity to the tryptophan aromatic system of the residue 18. ; _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 . 6647 1 2 NOESY 1 $sample-1 . 6647 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 3.822 0.001 . 1 . . . . . . . . . 6647 1 2 . 1 1 1 1 VAL HB H 1 2.128 0.001 . 1 . . . . . . . . . 6647 1 3 . 1 1 1 1 VAL HG11 H 1 1.010 0.001 . 2 . . . . . . . . . 6647 1 4 . 1 1 1 1 VAL HG12 H 1 1.010 0.001 . 2 . . . . . . . . . 6647 1 5 . 1 1 1 1 VAL HG13 H 1 1.010 0.001 . 2 . . . . . . . . . 6647 1 6 . 1 1 1 1 VAL HG21 H 1 1.062 0.001 . 2 . . . . . . . . . 6647 1 7 . 1 1 1 1 VAL HG22 H 1 1.062 0.001 . 2 . . . . . . . . . 6647 1 8 . 1 1 1 1 VAL HG23 H 1 1.062 0.001 . 2 . . . . . . . . . 6647 1 9 . 1 1 2 2 GLY H H 1 8.913 0.002 . 1 . . . . . . . . . 6647 1 10 . 1 1 2 2 GLY HA2 H 1 3.721 0.005 . 2 . . . . . . . . . 6647 1 11 . 1 1 2 2 GLY HA3 H 1 4.280 0.000 . 3 . . . . . . . . . 6647 1 12 . 1 1 3 3 GLU H H 1 9.061 0.002 . 1 . . . . . . . . . 6647 1 13 . 1 1 3 3 GLU HA H 1 4.181 0.003 . 1 . . . . . . . . . 6647 1 14 . 1 1 3 3 GLU HB2 H 1 1.867 0.004 . 2 . . . . . . . . . 6647 1 15 . 1 1 3 3 GLU HG2 H 1 2.389 0.002 . 2 . . . . . . . . . 6647 1 16 . 1 1 4 4 CYS H H 1 7.684 0.002 . 1 . . . . . . . . . 6647 1 17 . 1 1 4 4 CYS HA H 1 4.370 0.005 . 1 . . . . . . . . . 6647 1 18 . 1 1 4 4 CYS HB2 H 1 2.741 0.007 . 2 . . . . . . . . . 6647 1 19 . 1 1 4 4 CYS HB3 H 1 3.073 0.005 . 2 . . . . . . . . . 6647 1 20 . 1 1 5 5 VAL H H 1 8.441 0.002 . 1 . . . . . . . . . 6647 1 21 . 1 1 5 5 VAL HA H 1 4.076 0.006 . 1 . . . . . . . . . 6647 1 22 . 1 1 5 5 VAL HB H 1 1.853 0.007 . 1 . . . . . . . . . 6647 1 23 . 1 1 5 5 VAL HG11 H 1 0.822 0.004 . 2 . . . . . . . . . 6647 1 24 . 1 1 5 5 VAL HG12 H 1 0.822 0.004 . 2 . . . . . . . . . 6647 1 25 . 1 1 5 5 VAL HG13 H 1 0.822 0.004 . 2 . . . . . . . . . 6647 1 26 . 1 1 5 5 VAL HG21 H 1 0.849 0.005 . 2 . . . . . . . . . 6647 1 27 . 1 1 5 5 VAL HG22 H 1 0.849 0.005 . 2 . . . . . . . . . 6647 1 28 . 1 1 5 5 VAL HG23 H 1 0.849 0.005 . 2 . . . . . . . . . 6647 1 29 . 1 1 6 6 ARG H H 1 9.422 0.006 . 1 . . . . . . . . . 6647 1 30 . 1 1 6 6 ARG HA H 1 3.807 0.003 . 1 . . . . . . . . . 6647 1 31 . 1 1 6 6 ARG HB2 H 1 1.792 0.007 . 2 . . . . . . . . . 6647 1 32 . 1 1 6 6 ARG HB3 H 1 1.897 0.011 . 2 . . . . . . . . . 6647 1 33 . 1 1 6 6 ARG HG2 H 1 1.544 0.008 . 2 . . . . . . . . . 6647 1 34 . 1 1 6 6 ARG HD2 H 1 3.146 0.029 . 2 . . . . . . . . . 6647 1 35 . 1 1 6 6 ARG HD3 H 1 3.179 0.002 . 2 . . . . . . . . . 6647 1 36 . 1 1 6 6 ARG HE H 1 7.147 0.002 . 1 . . . . . . . . . 6647 1 37 . 1 1 7 7 GLY H H 1 8.264 0.003 . 1 . . . . . . . . . 6647 1 38 . 1 1 7 7 GLY HA2 H 1 3.668 0.007 . 2 . . . . . . . . . 6647 1 39 . 1 1 7 7 GLY HA3 H 1 4.058 0.007 . 2 . . . . . . . . . 6647 1 40 . 1 1 8 8 ARG H H 1 7.822 0.002 . 1 . . . . . . . . . 6647 1 41 . 1 1 8 8 ARG HA H 1 4.629 0.001 . 1 . . . . . . . . . 6647 1 42 . 1 1 8 8 ARG HB2 H 1 1.818 0.008 . 2 . . . . . . . . . 6647 1 43 . 1 1 8 8 ARG HB3 H 1 1.853 0.006 . 2 . . . . . . . . . 6647 1 44 . 1 1 8 8 ARG HG2 H 1 1.522 0.005 . 2 . . . . . . . . . 6647 1 45 . 1 1 8 8 ARG HG3 H 1 1.621 0.006 . 2 . . . . . . . . . 6647 1 46 . 1 1 8 8 ARG HD2 H 1 3.137 0.004 . 2 . . . . . . . . . 6647 1 47 . 1 1 8 8 ARG HE H 1 7.124 0.002 . 1 . . . . . . . . . 6647 1 48 . 1 1 9 9 CYS H H 1 8.615 0.005 . 1 . . . . . . . . . 6647 1 49 . 1 1 9 9 CYS HA H 1 5.214 0.005 . 2 . . . . . . . . . 6647 1 50 . 1 1 9 9 CYS HB2 H 1 2.186 0.011 . 1 . . . . . . . . . 6647 1 51 . 1 1 9 9 CYS HB3 H 1 2.803 0.009 . 1 . . . . . . . . . 6647 1 52 . 1 1 10 10 PRO HA H 1 4.404 0.002 . 1 . . . . . . . . . 6647 1 53 . 1 1 10 10 PRO HB2 H 1 1.667 0.003 . 2 . . . . . . . . . 6647 1 54 . 1 1 10 10 PRO HB3 H 1 2.343 0.002 . 2 . . . . . . . . . 6647 1 55 . 1 1 10 10 PRO HG2 H 1 1.925 0.010 . 2 . . . . . . . . . 6647 1 56 . 1 1 10 10 PRO HG3 H 1 1.970 0.014 . 2 . . . . . . . . . 6647 1 57 . 1 1 10 10 PRO HD2 H 1 3.415 0.003 . 2 . . . . . . . . . 6647 1 58 . 1 1 10 10 PRO HD3 H 1 3.918 0.004 . 2 . . . . . . . . . 6647 1 59 . 1 1 11 11 SER H H 1 8.346 0.003 . 1 . . . . . . . . . 6647 1 60 . 1 1 11 11 SER HA H 1 4.104 0.004 . 1 . . . . . . . . . 6647 1 61 . 1 1 11 11 SER HB2 H 1 3.788 0.002 . 2 . . . . . . . . . 6647 1 62 . 1 1 12 12 GLY H H 1 8.876 0.006 . 1 . . . . . . . . . 6647 1 63 . 1 1 12 12 GLY HA2 H 1 4.176 0.012 . 2 . . . . . . . . . 6647 1 64 . 1 1 12 12 GLY HA3 H 1 3.629 0.008 . 2 . . . . . . . . . 6647 1 65 . 1 1 13 13 MET H H 1 7.871 0.003 . 1 . . . . . . . . . 6647 1 66 . 1 1 13 13 MET HA H 1 4.572 0.001 . 1 . . . . . . . . . 6647 1 67 . 1 1 13 13 MET HB2 H 1 1.688 0.006 . 2 . . . . . . . . . 6647 1 68 . 1 1 13 13 MET HB3 H 1 1.996 0.010 . 2 . . . . . . . . . 6647 1 69 . 1 1 13 13 MET HG2 H 1 2.279 0.007 . 2 . . . . . . . . . 6647 1 70 . 1 1 14 14 CYS H H 1 9.261 0.002 . 1 . . . . . . . . . 6647 1 71 . 1 1 14 14 CYS HA H 1 4.524 0.008 . 1 . . . . . . . . . 6647 1 72 . 1 1 14 14 CYS HB2 H 1 2.334 0.008 . 2 . . . . . . . . . 6647 1 73 . 1 1 14 14 CYS HB3 H 1 3.841 0.006 . 2 . . . . . . . . . 6647 1 74 . 1 1 15 15 CYS H H 1 8.756 0.005 . 1 . . . . . . . . . 6647 1 75 . 1 1 15 15 CYS HA H 1 4.779 0.007 . 1 . . . . . . . . . 6647 1 76 . 1 1 15 15 CYS HB2 H 1 2.846 0.015 . 2 . . . . . . . . . 6647 1 77 . 1 1 15 15 CYS HB3 H 1 2.875 0.001 . 2 . . . . . . . . . 6647 1 78 . 1 1 16 16 SER H H 1 9.889 0.002 . 1 . . . . . . . . . 6647 1 79 . 1 1 16 16 SER HA H 1 5.065 0.005 . 1 . . . . . . . . . 6647 1 80 . 1 1 16 16 SER HB2 H 1 4.491 0.006 . 2 . . . . . . . . . 6647 1 81 . 1 1 16 16 SER HB3 H 1 4.538 0.004 . 2 . . . . . . . . . 6647 1 82 . 1 1 17 17 GLN H H 1 9.050 0.004 . 1 . . . . . . . . . 6647 1 83 . 1 1 17 17 GLN HA H 1 3.947 0.005 . 1 . . . . . . . . . 6647 1 84 . 1 1 17 17 GLN HB2 H 1 1.253 0.002 . 2 . . . . . . . . . 6647 1 85 . 1 1 17 17 GLN HB3 H 1 1.488 0.007 . 2 . . . . . . . . . 6647 1 86 . 1 1 17 17 GLN HG2 H 1 0.777 0.007 . 2 . . . . . . . . . 6647 1 87 . 1 1 17 17 GLN HG3 H 1 1.088 0.014 . 2 . . . . . . . . . 6647 1 88 . 1 1 17 17 GLN HE21 H 1 6.635 0.001 . 2 . . . . . . . . . 6647 1 89 . 1 1 17 17 GLN HE22 H 1 6.896 0.001 . 2 . . . . . . . . . 6647 1 90 . 1 1 18 18 TRP H H 1 7.666 0.004 . 1 . . . . . . . . . 6647 1 91 . 1 1 18 18 TRP HA H 1 4.721 0.009 . 1 . . . . . . . . . 6647 1 92 . 1 1 18 18 TRP HB2 H 1 3.065 0.004 . 2 . . . . . . . . . 6647 1 93 . 1 1 18 18 TRP HB3 H 1 3.664 0.004 . 2 . . . . . . . . . 6647 1 94 . 1 1 18 18 TRP HD1 H 1 7.171 0.001 . 1 . . . . . . . . . 6647 1 95 . 1 1 18 18 TRP HE3 H 1 7.572 0.002 . 1 . . . . . . . . . 6647 1 96 . 1 1 18 18 TRP HE1 H 1 10.201 0.002 . 1 . . . . . . . . . 6647 1 97 . 1 1 18 18 TRP HZ3 H 1 7.013 0.001 . 1 . . . . . . . . . 6647 1 98 . 1 1 18 18 TRP HZ2 H 1 7.374 0.001 . 1 . . . . . . . . . 6647 1 99 . 1 1 18 18 TRP HH2 H 1 7.147 0.004 . 1 . . . . . . . . . 6647 1 100 . 1 1 19 19 GLY H H 1 7.939 0.001 . 1 . . . . . . . . . 6647 1 101 . 1 1 19 19 GLY HA2 H 1 3.528 0.008 . 2 . . . . . . . . . 6647 1 102 . 1 1 19 19 GLY HA3 H 1 3.979 0.006 . 2 . . . . . . . . . 6647 1 103 . 1 1 20 20 TYR H H 1 7.522 0.003 . 1 . . . . . . . . . 6647 1 104 . 1 1 20 20 TYR HA H 1 4.980 0.003 . 1 . . . . . . . . . 6647 1 105 . 1 1 20 20 TYR HB2 H 1 2.987 0.004 . 2 . . . . . . . . . 6647 1 106 . 1 1 20 20 TYR HB3 H 1 3.362 0.005 . 2 . . . . . . . . . 6647 1 107 . 1 1 20 20 TYR HD1 H 1 7.005 0.002 . 1 . . . . . . . . . 6647 1 108 . 1 1 20 20 TYR HE1 H 1 6.843 0.002 . 1 . . . . . . . . . 6647 1 109 . 1 1 21 21 CYS H H 1 8.856 0.007 . 1 . . . . . . . . . 6647 1 110 . 1 1 21 21 CYS HA H 1 5.594 0.003 . 1 . . . . . . . . . 6647 1 111 . 1 1 21 21 CYS HB2 H 1 2.801 0.013 . 2 . . . . . . . . . 6647 1 112 . 1 1 22 22 GLY H H 1 8.480 0.004 . 1 . . . . . . . . . 6647 1 113 . 1 1 22 22 GLY HA2 H 1 1.739 0.011 . 2 . . . . . . . . . 6647 1 114 . 1 1 22 22 GLY HA3 H 1 3.587 0.009 . 2 . . . . . . . . . 6647 1 115 . 1 1 23 23 LYS H H 1 8.074 0.058 . 1 . . . . . . . . . 6647 1 116 . 1 1 23 23 LYS HA H 1 4.906 0.002 . 1 . . . . . . . . . 6647 1 117 . 1 1 23 23 LYS HB2 H 1 1.620 0.020 . 2 . . . . . . . . . 6647 1 118 . 1 1 23 23 LYS HB3 H 1 1.837 0.004 . 2 . . . . . . . . . 6647 1 119 . 1 1 23 23 LYS HG2 H 1 1.291 0.003 . 2 . . . . . . . . . 6647 1 120 . 1 1 23 23 LYS HG3 H 1 1.420 0.008 . 2 . . . . . . . . . 6647 1 121 . 1 1 23 23 LYS HD2 H 1 1.618 0.007 . 2 . . . . . . . . . 6647 1 122 . 1 1 23 23 LYS HE2 H 1 2.849 0.005 . 2 . . . . . . . . . 6647 1 123 . 1 1 24 24 GLY H H 1 8.303 0.004 . 1 . . . . . . . . . 6647 1 124 . 1 1 24 24 GLY HA2 H 1 3.939 0.004 . 2 . . . . . . . . . 6647 1 125 . 1 1 24 24 GLY HA3 H 1 4.548 0.003 . 2 . . . . . . . . . 6647 1 126 . 1 1 25 25 PRO HA H 1 4.248 0.001 . 1 . . . . . . . . . 6647 1 127 . 1 1 25 25 PRO HB2 H 1 1.918 0.004 . 2 . . . . . . . . . 6647 1 128 . 1 1 25 25 PRO HB3 H 1 2.286 0.003 . 2 . . . . . . . . . 6647 1 129 . 1 1 25 25 PRO HG3 H 1 2.047 0.009 . 2 . . . . . . . . . 6647 1 130 . 1 1 25 25 PRO HD2 H 1 3.621 0.002 . 2 . . . . . . . . . 6647 1 131 . 1 1 25 25 PRO HD3 H 1 3.821 0.007 . 2 . . . . . . . . . 6647 1 132 . 1 1 26 26 LYS H H 1 8.909 0.004 . 1 . . . . . . . . . 6647 1 133 . 1 1 26 26 LYS HA H 1 4.041 0.009 . 1 . . . . . . . . . 6647 1 134 . 1 1 26 26 LYS HB2 H 1 1.645 0.000 . 2 . . . . . . . . . 6647 1 135 . 1 1 26 26 LYS HB3 H 1 1.768 0.012 . 2 . . . . . . . . . 6647 1 136 . 1 1 26 26 LYS HG2 H 1 1.333 0.009 . 2 . . . . . . . . . 6647 1 137 . 1 1 26 26 LYS HG3 H 1 1.467 0.011 . 2 . . . . . . . . . 6647 1 138 . 1 1 26 26 LYS HD2 H 1 1.637 0.008 . 2 . . . . . . . . . 6647 1 139 . 1 1 26 26 LYS HE2 H 1 2.939 0.006 . 2 . . . . . . . . . 6647 1 140 . 1 1 27 27 TYR H H 1 7.472 0.002 . 1 . . . . . . . . . 6647 1 141 . 1 1 27 27 TYR HA H 1 4.113 0.010 . 1 . . . . . . . . . 6647 1 142 . 1 1 27 27 TYR HB2 H 1 2.494 0.007 . 2 . . . . . . . . . 6647 1 143 . 1 1 27 27 TYR HB3 H 1 2.946 0.006 . 2 . . . . . . . . . 6647 1 144 . 1 1 27 27 TYR HD1 H 1 7.199 0.007 . 2 . . . . . . . . . 6647 1 145 . 1 1 27 27 TYR HE1 H 1 6.621 0.001 . 2 . . . . . . . . . 6647 1 146 . 1 1 28 28 CYS H H 1 8.492 0.002 . 1 . . . . . . . . . 6647 1 147 . 1 1 28 28 CYS HA H 1 4.459 0.004 . 1 . . . . . . . . . 6647 1 148 . 1 1 28 28 CYS HB2 H 1 2.720 0.005 . 2 . . . . . . . . . 6647 1 149 . 1 1 28 28 CYS HB3 H 1 3.190 0.011 . 2 . . . . . . . . . 6647 1 150 . 1 1 29 29 GLY H H 1 7.933 0.003 . 1 . . . . . . . . . 6647 1 151 . 1 1 29 29 GLY HA2 H 1 3.973 0.005 . 2 . . . . . . . . . 6647 1 152 . 1 1 30 30 ARG H H 1 8.305 0.003 . 1 . . . . . . . . . 6647 1 153 . 1 1 30 30 ARG HA H 1 4.251 0.003 . 1 . . . . . . . . . 6647 1 154 . 1 1 30 30 ARG HB2 H 1 1.667 0.006 . 2 . . . . . . . . . 6647 1 155 . 1 1 30 30 ARG HB3 H 1 1.824 0.008 . 2 . . . . . . . . . 6647 1 156 . 1 1 30 30 ARG HG2 H 1 1.543 0.011 . 2 . . . . . . . . . 6647 1 157 . 1 1 30 30 ARG HG3 H 1 1.581 0.004 . 2 . . . . . . . . . 6647 1 158 . 1 1 30 30 ARG HD2 H 1 3.109 0.014 . 2 . . . . . . . . . 6647 1 159 . 1 1 30 30 ARG HD3 H 1 3.117 0.002 . 2 . . . . . . . . . 6647 1 160 . 1 1 30 30 ARG HE H 1 7.120 0.004 . 1 . . . . . . . . . 6647 1 stop_ save_