################################### # 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_AcAMP2F18Pff_Y20Pfff_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode AcAMP2F18Pff_Y20Pfff_shifts _Assigned_chem_shift_list.Entry_ID 6656 _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 1.828; due the proximity to the aromatic system of the residue 27 ; _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 $sample-1 . 6656 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.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 3.831 0.004 . 1 . . . . . . . . 6656 1 2 . 1 1 1 1 VAL HB H 1 2.143 0.007 . 1 . . . . . . . . 6656 1 3 . 1 1 1 1 VAL HG11 H 1 0.989 0.005 . 2 . . . . . . . . 6656 1 4 . 1 1 1 1 VAL HG12 H 1 0.989 0.005 . 2 . . . . . . . . 6656 1 5 . 1 1 1 1 VAL HG13 H 1 0.989 0.005 . 2 . . . . . . . . 6656 1 6 . 1 1 1 1 VAL HG21 H 1 1.038 0.02 . 2 . . . . . . . . 6656 1 7 . 1 1 1 1 VAL HG22 H 1 1.038 0.02 . 2 . . . . . . . . 6656 1 8 . 1 1 1 1 VAL HG23 H 1 1.038 0.02 . 2 . . . . . . . . 6656 1 9 . 1 1 2 2 GLY H H 1 8.969 0.02 . 1 . . . . . . . . 6656 1 10 . 1 1 2 2 GLY HA2 H 1 3.836 0.001 . 2 . . . . . . . . 6656 1 11 . 1 1 2 2 GLY HA3 H 1 4.224 0.012 . 2 . . . . . . . . 6656 1 12 . 1 1 3 3 GLU H H 1 9.095 0.003 . 1 . . . . . . . . 6656 1 13 . 1 1 3 3 GLU HA H 1 4.255 0.006 . 1 . . . . . . . . 6656 1 14 . 1 1 3 3 GLU HB2 H 1 1.902 0.005 . 2 . . . . . . . . 6656 1 15 . 1 1 3 3 GLU HB3 H 1 1.952 0.008 . 2 . . . . . . . . 6656 1 16 . 1 1 3 3 GLU HG2 H 1 2.362 0.007 . 2 . . . . . . . . 6656 1 17 . 1 1 4 4 CYS H H 1 7.654 0.001 . 1 . . . . . . . . 6656 1 18 . 1 1 4 4 CYS HA H 1 4.420 0.005 . 1 . . . . . . . . 6656 1 19 . 1 1 4 4 CYS HB2 H 1 2.770 0.005 . 2 . . . . . . . . 6656 1 20 . 1 1 4 4 CYS HB3 H 1 3.080 0.004 . 2 . . . . . . . . 6656 1 21 . 1 1 5 5 VAL H H 1 8.398 0.002 . 1 . . . . . . . . 6656 1 22 . 1 1 5 5 VAL HA H 1 4.069 0.003 . 1 . . . . . . . . 6656 1 23 . 1 1 5 5 VAL HB H 1 1.868 0.015 . 1 . . . . . . . . 6656 1 24 . 1 1 5 5 VAL HG11 H 1 0.841 0.007 . 2 . . . . . . . . 6656 1 25 . 1 1 5 5 VAL HG12 H 1 0.841 0.007 . 2 . . . . . . . . 6656 1 26 . 1 1 5 5 VAL HG13 H 1 0.841 0.007 . 2 . . . . . . . . 6656 1 27 . 1 1 6 6 ARG H H 1 9.381 0.003 . 1 . . . . . . . . 6656 1 28 . 1 1 6 6 ARG HA H 1 3.828 0.003 . 1 . . . . . . . . 6656 1 29 . 1 1 6 6 ARG HB2 H 1 1.807 0.008 . 2 . . . . . . . . 6656 1 30 . 1 1 6 6 ARG HB3 H 1 1.885 0.006 . 2 . . . . . . . . 6656 1 31 . 1 1 6 6 ARG HG2 H 1 1.557 0.008 . 2 . . . . . . . . 6656 1 32 . 1 1 6 6 ARG HD2 H 1 3.196 0.007 . 2 . . . . . . . . 6656 1 33 . 1 1 6 6 ARG HE H 1 7.145 0.001 . 1 . . . . . . . . 6656 1 34 . 1 1 7 7 GLY H H 1 8.277 0.002 . 1 . . . . . . . . 6656 1 35 . 1 1 7 7 GLY HA2 H 1 3.679 0.02 . 2 . . . . . . . . 6656 1 36 . 1 1 7 7 GLY HA3 H 1 4.064 0.001 . 2 . . . . . . . . 6656 1 37 . 1 1 8 8 ARG H H 1 7.837 0.004 . 1 . . . . . . . . 6656 1 38 . 1 1 8 8 ARG HA H 1 4.631 0.006 . 1 . . . . . . . . 6656 1 39 . 1 1 8 8 ARG HB2 H 1 1.807 0.006 . 2 . . . . . . . . 6656 1 40 . 1 1 8 8 ARG HB3 H 1 1.857 0.001 . 2 . . . . . . . . 6656 1 41 . 1 1 8 8 ARG HG2 H 1 1.538 0.006 . 2 . . . . . . . . 6656 1 42 . 1 1 8 8 ARG HG3 H 1 1.630 0.004 . 2 . . . . . . . . 6656 1 43 . 1 1 8 8 ARG HD2 H 1 3.143 0.002 . 2 . . . . . . . . 6656 1 44 . 1 1 8 8 ARG HH21 H 1 6.781 0.001 . 2 . . . . . . . . 6656 1 45 . 1 1 8 8 ARG HH22 H 1 7.339 0.001 . 2 . . . . . . . . 6656 1 46 . 1 1 9 9 CYS H H 1 8.608 0.005 . 1 . . . . . . . . 6656 1 47 . 1 1 9 9 CYS HA H 1 5.190 0.003 . 1 . . . . . . . . 6656 1 48 . 1 1 9 9 CYS HB2 H 1 2.225 0.007 . 2 . . . . . . . . 6656 1 49 . 1 1 9 9 CYS HB3 H 1 2.813 0.010 . 2 . . . . . . . . 6656 1 50 . 1 1 10 10 PRO HA H 1 4.405 0.003 . 1 . . . . . . . . 6656 1 51 . 1 1 10 10 PRO HB2 H 1 1.672 0.009 . 2 . . . . . . . . 6656 1 52 . 1 1 10 10 PRO HB3 H 1 2.340 0.006 . 2 . . . . . . . . 6656 1 53 . 1 1 10 10 PRO HG2 H 1 1.911 0.005 . 2 . . . . . . . . 6656 1 54 . 1 1 10 10 PRO HG3 H 1 1.960 0.007 . 2 . . . . . . . . 6656 1 55 . 1 1 10 10 PRO HD2 H 1 3.433 0.007 . 2 . . . . . . . . 6656 1 56 . 1 1 10 10 PRO HD3 H 1 3.916 0.004 . 2 . . . . . . . . 6656 1 57 . 1 1 11 11 SER H H 1 8.278 0.002 . 1 . . . . . . . . 6656 1 58 . 1 1 11 11 SER HA H 1 4.105 0.004 . 1 . . . . . . . . 6656 1 59 . 1 1 11 11 SER HB2 H 1 3.677 0.02 . 2 . . . . . . . . 6656 1 60 . 1 1 12 12 GLY H H 1 8.876 0.002 . 1 . . . . . . . . 6656 1 61 . 1 1 12 12 GLY HA2 H 1 3.627 0.004 . 2 . . . . . . . . 6656 1 62 . 1 1 12 12 GLY HA3 H 1 4.188 0.02 . 2 . . . . . . . . 6656 1 63 . 1 1 13 13 MET H H 1 7.907 0.002 . 1 . . . . . . . . 6656 1 64 . 1 1 13 13 MET HA H 1 4.637 0.009 . 1 . . . . . . . . 6656 1 65 . 1 1 13 13 MET HB2 H 1 1.717 0.006 . 2 . . . . . . . . 6656 1 66 . 1 1 13 13 MET HB3 H 1 1.985 0.006 . 2 . . . . . . . . 6656 1 67 . 1 1 13 13 MET HG2 H 1 2.287 0.006 . 2 . . . . . . . . 6656 1 68 . 1 1 14 14 CYS H H 1 9.212 0.005 . 1 . . . . . . . . 6656 1 69 . 1 1 14 14 CYS HA H 1 4.568 0.007 . 1 . . . . . . . . 6656 1 70 . 1 1 14 14 CYS HB2 H 1 2.360 0.004 . 2 . . . . . . . . 6656 1 71 . 1 1 14 14 CYS HB3 H 1 3.801 0.001 . 2 . . . . . . . . 6656 1 72 . 1 1 15 15 CYS H H 1 8.769 0.003 . 1 . . . . . . . . 6656 1 73 . 1 1 15 15 CYS HA H 1 4.727 0.02 . 1 . . . . . . . . 6656 1 74 . 1 1 15 15 CYS HB2 H 1 2.879 0.002 . 2 . . . . . . . . 6656 1 75 . 1 1 16 16 SER HA H 1 4.893 0.001 . 1 . . . . . . . . 6656 1 76 . 1 1 16 16 SER HB2 H 1 4.376 0.004 . 2 . . . . . . . . 6656 1 77 . 1 1 17 17 GLN H H 1 9.133 0.003 . 1 . . . . . . . . 6656 1 78 . 1 1 17 17 GLN HA H 1 4.027 0.008 . 1 . . . . . . . . 6656 1 79 . 1 1 17 17 GLN HB2 H 1 1.655 0.002 . 2 . . . . . . . . 6656 1 80 . 1 1 17 17 GLN HB3 H 1 1.811 0.006 . 2 . . . . . . . . 6656 1 81 . 1 1 17 17 GLN HG3 H 1 1.573 0.004 . 2 . . . . . . . . 6656 1 82 . 1 1 17 17 GLN HE21 H 1 7.041 0.007 . 2 . . . . . . . . 6656 1 83 . 1 1 17 17 GLN HE22 H 1 7.588 0.02 . 2 . . . . . . . . 6656 1 84 . 1 1 18 18 PFF H H 1 7.489 0.007 . 1 . . . . . . . . 6656 1 85 . 1 1 18 18 PFF HA H 1 4.714 0.02 . 1 . . . . . . . . 6656 1 86 . 1 1 18 18 PFF HB2 H 1 2.791 0.003 . 2 . . . . . . . . 6656 1 87 . 1 1 18 18 PFF HB3 H 1 3.614 0.006 . 2 . . . . . . . . 6656 1 88 . 1 1 18 18 PFF HD1 H 1 7.254 0.002 . 3 . . . . . . . . 6656 1 89 . 1 1 18 18 PFF HE1 H 1 7.048 0.02 . 3 . . . . . . . . 6656 1 90 . 1 1 19 19 GLY H H 1 7.850 0.001 . 1 . . . . . . . . 6656 1 91 . 1 1 19 19 GLY HA2 H 1 3.530 0.002 . 2 . . . . . . . . 6656 1 92 . 1 1 19 19 GLY HA3 H 1 3.925 0.005 . 2 . . . . . . . . 6656 1 93 . 1 1 20 20 PFF H H 1 7.517 0.006 . 1 . . . . . . . . 6656 1 94 . 1 1 20 20 PFF HA H 1 5.064 0.007 . 1 . . . . . . . . 6656 1 95 . 1 1 20 20 PFF HB2 H 1 2.884 0.006 . 2 . . . . . . . . 6656 1 96 . 1 1 20 20 PFF HB3 H 1 3.342 0.006 . 2 . . . . . . . . 6656 1 97 . 1 1 20 20 PFF HD1 H 1 7.035 0.004 . 3 . . . . . . . . 6656 1 98 . 1 1 20 20 PFF HE1 H 1 6.680 0.005 . 3 . . . . . . . . 6656 1 99 . 1 1 21 21 CYS H H 1 8.919 0.004 . 1 . . . . . . . . 6656 1 100 . 1 1 21 21 CYS HA H 1 5.503 0.002 . 1 . . . . . . . . 6656 1 101 . 1 1 21 21 CYS HB2 H 1 2.799 0.02 . 2 . . . . . . . . 6656 1 102 . 1 1 22 22 GLY H H 1 8.422 0.004 . 1 . . . . . . . . 6656 1 103 . 1 1 22 22 GLY HA2 H 1 1.828 0.003 . 2 . . . . . . . . 6656 1 104 . 1 1 22 22 GLY HA3 H 1 3.611 0.005 . 2 . . . . . . . . 6656 1 105 . 1 1 23 23 LYS H H 1 8.034 0.004 . 1 . . . . . . . . 6656 1 106 . 1 1 23 23 LYS HA H 1 4.899 0.005 . 1 . . . . . . . . 6656 1 107 . 1 1 23 23 LYS HB2 H 1 1.621 0.008 . 2 . . . . . . . . 6656 1 108 . 1 1 23 23 LYS HB3 H 1 1.825 0.006 . 2 . . . . . . . . 6656 1 109 . 1 1 23 23 LYS HG2 H 1 1.309 0.007 . 2 . . . . . . . . 6656 1 110 . 1 1 23 23 LYS HG3 H 1 1.403 0.004 . 2 . . . . . . . . 6656 1 111 . 1 1 23 23 LYS HD2 H 1 1.697 0.02 . 2 . . . . . . . . 6656 1 112 . 1 1 23 23 LYS HE2 H 1 2.850 0.02 . 2 . . . . . . . . 6656 1 113 . 1 1 24 24 GLY H H 1 8.347 0.003 . 1 . . . . . . . . 6656 1 114 . 1 1 24 24 GLY HA2 H 1 3.917 0.002 . 2 . . . . . . . . 6656 1 115 . 1 1 24 24 GLY HA3 H 1 4.538 0.005 . 2 . . . . . . . . 6656 1 116 . 1 1 25 25 PRO HA H 1 4.251 0.005 . 1 . . . . . . . . 6656 1 117 . 1 1 25 25 PRO HB2 H 1 1.908 0.003 . 2 . . . . . . . . 6656 1 118 . 1 1 25 25 PRO HG2 H 1 2.021 0.005 . 2 . . . . . . . . 6656 1 119 . 1 1 25 25 PRO HG3 H 1 2.272 0.004 . 2 . . . . . . . . 6656 1 120 . 1 1 25 25 PRO HD2 H 1 3.606 0.001 . 2 . . . . . . . . 6656 1 121 . 1 1 25 25 PRO HD3 H 1 3.809 0.006 . 2 . . . . . . . . 6656 1 122 . 1 1 26 26 LYS H H 1 8.780 0.002 . 1 . . . . . . . . 6656 1 123 . 1 1 26 26 LYS HA H 1 3.976 0.004 . 1 . . . . . . . . 6656 1 124 . 1 1 26 26 LYS HB2 H 1 1.544 0.011 . 2 . . . . . . . . 6656 1 125 . 1 1 26 26 LYS HB3 H 1 1.744 0.005 . 2 . . . . . . . . 6656 1 126 . 1 1 26 26 LYS HG2 H 1 1.075 0.007 . 2 . . . . . . . . 6656 1 127 . 1 1 26 26 LYS HG3 H 1 1.343 0.004 . 2 . . . . . . . . 6656 1 128 . 1 1 27 27 TYR H H 1 7.609 0.002 . 1 . . . . . . . . 6656 1 129 . 1 1 27 27 TYR HA H 1 4.084 0.004 . 1 . . . . . . . . 6656 1 130 . 1 1 27 27 TYR HB2 H 1 2.476 0.006 . 2 . . . . . . . . 6656 1 131 . 1 1 27 27 TYR HB3 H 1 2.931 0.004 . 2 . . . . . . . . 6656 1 132 . 1 1 27 27 TYR HD1 H 1 7.143 0.002 . 3 . . . . . . . . 6656 1 133 . 1 1 27 27 TYR HE1 H 1 6.683 0.007 . 3 . . . . . . . . 6656 1 134 . 1 1 28 28 CYS H H 1 8.465 0.001 . 1 . . . . . . . . 6656 1 135 . 1 1 28 28 CYS HA H 1 4.519 0.009 . 1 . . . . . . . . 6656 1 136 . 1 1 28 28 CYS HB2 H 1 2.712 0.007 . 2 . . . . . . . . 6656 1 137 . 1 1 28 28 CYS HB3 H 1 3.205 0.006 . 2 . . . . . . . . 6656 1 138 . 1 1 29 29 GLY H H 1 7.975 0.002 . 1 . . . . . . . . 6656 1 139 . 1 1 29 29 GLY HA2 H 1 3.973 0.010 . 2 . . . . . . . . 6656 1 140 . 1 1 30 30 ARG H H 1 8.273 0.002 . 1 . . . . . . . . 6656 1 141 . 1 1 30 30 ARG HA H 1 4.261 0.008 . 1 . . . . . . . . 6656 1 142 . 1 1 30 30 ARG HB2 H 1 1.682 0.002 . 2 . . . . . . . . 6656 1 143 . 1 1 30 30 ARG HB3 H 1 1.838 0.004 . 2 . . . . . . . . 6656 1 144 . 1 1 30 30 ARG HG2 H 1 1.547 0.003 . 2 . . . . . . . . 6656 1 145 . 1 1 30 30 ARG HD2 H 1 3.147 0.004 . 2 . . . . . . . . 6656 1 146 . 1 1 30 30 ARG HE H 1 7.145 0.001 . 1 . . . . . . . . 6656 1 147 . 1 1 30 30 ARG HH21 H 1 7.011 0.02 . 1 . . . . . . . . 6656 1 148 . 1 1 30 30 ARG HH22 H 1 7.011 0.02 . 1 . . . . . . . . 6656 1 stop_ save_