################################### # 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_AcAMP2_Pff18_20_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode AcAMP2_Pff18_20_shift _Assigned_chem_shift_list.Entry_ID 6591 _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 HA3 of GLY22 shows up at 1.795 , due to near by Tyr27 which shifts it highfield. ; _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 . 6591 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 3.813 0.02 . 1 . . . . . . . . 6591 1 2 . 1 1 1 1 VAL HB H 1 2.133 0.02 . 1 . . . . . . . . 6591 1 3 . 1 1 1 1 VAL HG11 H 1 1.047 0.02 . 2 . . . . . . . . 6591 1 4 . 1 1 1 1 VAL HG12 H 1 1.047 0.02 . 2 . . . . . . . . 6591 1 5 . 1 1 1 1 VAL HG13 H 1 1.047 0.02 . 2 . . . . . . . . 6591 1 6 . 1 1 1 1 VAL HG21 H 1 1.089 0.02 . 2 . . . . . . . . 6591 1 7 . 1 1 1 1 VAL HG22 H 1 1.089 0.02 . 2 . . . . . . . . 6591 1 8 . 1 1 1 1 VAL HG23 H 1 1.089 0.02 . 2 . . . . . . . . 6591 1 9 . 1 1 2 2 GLY H H 1 8.936 0.02 . 1 . . . . . . . . 6591 1 10 . 1 1 2 2 GLY HA2 H 1 4.223 0.02 . 2 . . . . . . . . 6591 1 11 . 1 1 2 2 GLY HA3 H 1 3.699 0.02 . 2 . . . . . . . . 6591 1 12 . 1 1 3 3 GLU H H 1 9.121 0.02 . 1 . . . . . . . . 6591 1 13 . 1 1 3 3 GLU HA H 1 4.122 0.02 . 1 . . . . . . . . 6591 1 14 . 1 1 3 3 GLU HB2 H 1 1.831 0.02 . 2 . . . . . . . . 6591 1 15 . 1 1 3 3 GLU HB3 H 1 1.700 0.02 . 2 . . . . . . . . 6591 1 16 . 1 1 3 3 GLU HG2 H 1 2.380 0.02 . 2 . . . . . . . . 6591 1 17 . 1 1 4 4 CYS H H 1 7.596 0.02 . 1 . . . . . . . . 6591 1 18 . 1 1 4 4 CYS HA H 1 4.356 0.02 . 1 . . . . . . . . 6591 1 19 . 1 1 4 4 CYS HB2 H 1 3.076 0.02 . 2 . . . . . . . . 6591 1 20 . 1 1 4 4 CYS HB3 H 1 2.755 0.02 . 2 . . . . . . . . 6591 1 21 . 1 1 5 5 VAL H H 1 8.479 0.02 . 1 . . . . . . . . 6591 1 22 . 1 1 5 5 VAL HA H 1 4.080 0.02 . 1 . . . . . . . . 6591 1 23 . 1 1 5 5 VAL HB H 1 1.859 0.02 . 1 . . . . . . . . 6591 1 24 . 1 1 5 5 VAL HG11 H 1 0.833 0.02 . 2 . . . . . . . . 6591 1 25 . 1 1 5 5 VAL HG12 H 1 0.833 0.02 . 2 . . . . . . . . 6591 1 26 . 1 1 5 5 VAL HG13 H 1 0.833 0.02 . 2 . . . . . . . . 6591 1 27 . 1 1 5 5 VAL HG21 H 1 0.853 0.02 . 2 . . . . . . . . 6591 1 28 . 1 1 5 5 VAL HG22 H 1 0.853 0.02 . 2 . . . . . . . . 6591 1 29 . 1 1 5 5 VAL HG23 H 1 0.853 0.02 . 2 . . . . . . . . 6591 1 30 . 1 1 6 6 ARG H H 1 9.448 0.02 . 1 . . . . . . . . 6591 1 31 . 1 1 6 6 ARG HA H 1 3.816 0.02 . 1 . . . . . . . . 6591 1 32 . 1 1 6 6 ARG HB2 H 1 1.807 0.02 . 2 . . . . . . . . 6591 1 33 . 1 1 6 6 ARG HB3 H 1 1.893 0.02 . 2 . . . . . . . . 6591 1 34 . 1 1 6 6 ARG HG2 H 1 1.547 0.02 . 2 . . . . . . . . 6591 1 35 . 1 1 6 6 ARG HE H 1 7.145 0.02 . 1 . . . . . . . . 6591 1 36 . 1 1 7 7 GLY H H 1 8.280 0.02 . 1 . . . . . . . . 6591 1 37 . 1 1 7 7 GLY HA2 H 1 4.078 0.02 . 2 . . . . . . . . 6591 1 38 . 1 1 7 7 GLY HA3 H 1 3.670 0.02 . 2 . . . . . . . . 6591 1 39 . 1 1 8 8 ARG H H 1 7.831 0.02 . 1 . . . . . . . . 6591 1 40 . 1 1 8 8 ARG HA H 1 4.636 0.02 . 1 . . . . . . . . 6591 1 41 . 1 1 8 8 ARG HB2 H 1 1.848 0.02 . 2 . . . . . . . . 6591 1 42 . 1 1 8 8 ARG HB3 H 1 1.854 0.02 . 2 . . . . . . . . 6591 1 43 . 1 1 8 8 ARG HG2 H 1 1.635 0.02 . 2 . . . . . . . . 6591 1 44 . 1 1 8 8 ARG HG3 H 1 1.533 0.02 . 2 . . . . . . . . 6591 1 45 . 1 1 8 8 ARG HD2 H 1 3.151 0.02 . 2 . . . . . . . . 6591 1 46 . 1 1 9 9 CYS H H 1 8.630 0.02 . 1 . . . . . . . . 6591 1 47 . 1 1 9 9 CYS HA H 1 5.232 0.02 . 1 . . . . . . . . 6591 1 48 . 1 1 9 9 CYS HB2 H 1 2.816 0.02 . 2 . . . . . . . . 6591 1 49 . 1 1 9 9 CYS HB3 H 1 2.191 0.02 . 2 . . . . . . . . 6591 1 50 . 1 1 10 10 PRO HA H 1 4.414 0.02 . 1 . . . . . . . . 6591 1 51 . 1 1 10 10 PRO HB2 H 1 2.357 0.02 . 2 . . . . . . . . 6591 1 52 . 1 1 10 10 PRO HB3 H 1 1.677 0.02 . 2 . . . . . . . . 6591 1 53 . 1 1 10 10 PRO HG2 H 1 1.968 0.02 . 2 . . . . . . . . 6591 1 54 . 1 1 10 10 PRO HD2 H 1 3.935 0.02 . 2 . . . . . . . . 6591 1 55 . 1 1 10 10 PRO HD3 H 1 3.416 0.02 . 2 . . . . . . . . 6591 1 56 . 1 1 11 11 SER H H 1 8.354 0.02 . 1 . . . . . . . . 6591 1 57 . 1 1 11 11 SER HA H 1 4.112 0.02 . 1 . . . . . . . . 6591 1 58 . 1 1 11 11 SER HB2 H 1 3.799 0.02 . 1 . . . . . . . . 6591 1 59 . 1 1 12 12 GLY H H 1 8.888 0.02 . 1 . . . . . . . . 6591 1 60 . 1 1 12 12 GLY HA2 H 1 4.175 0.02 . 2 . . . . . . . . 6591 1 61 . 1 1 12 12 GLY HA3 H 1 3.633 0.02 . 2 . . . . . . . . 6591 1 62 . 1 1 13 13 MET H H 1 7.891 0.02 . 1 . . . . . . . . 6591 1 63 . 1 1 13 13 MET HA H 1 4.592 0.02 . 1 . . . . . . . . 6591 1 64 . 1 1 13 13 MET HB2 H 1 2.011 0.02 . 2 . . . . . . . . 6591 1 65 . 1 1 13 13 MET HB3 H 1 1.691 0.02 . 2 . . . . . . . . 6591 1 66 . 1 1 13 13 MET HG2 H 1 2.276 0.02 . 2 . . . . . . . . 6591 1 67 . 1 1 14 14 CYS H H 1 9.284 0.02 . 1 . . . . . . . . 6591 1 68 . 1 1 14 14 CYS HA H 1 4.528 0.02 . 1 . . . . . . . . 6591 1 69 . 1 1 14 14 CYS HB2 H 1 2.330 0.02 . 2 . . . . . . . . 6591 1 70 . 1 1 14 14 CYS HB3 H 1 3.853 0.02 . 2 . . . . . . . . 6591 1 71 . 1 1 15 15 CYS H H 1 8.766 0.02 . 1 . . . . . . . . 6591 1 72 . 1 1 15 15 CYS HA H 1 4.768 0.02 . 1 . . . . . . . . 6591 1 73 . 1 1 15 15 CYS HB2 H 1 2.905 0.02 . 2 . . . . . . . . 6591 1 74 . 1 1 15 15 CYS HB3 H 1 2.833 0.02 . 2 . . . . . . . . 6591 1 75 . 1 1 16 16 SER H H 1 9.854 0.02 . 1 . . . . . . . . 6591 1 76 . 1 1 16 16 SER HA H 1 5.041 0.02 . 1 . . . . . . . . 6591 1 77 . 1 1 16 16 SER HB2 H 1 4.455 0.02 . 2 . . . . . . . . 6591 1 78 . 1 1 17 17 GLN H H 1 9.186 0.02 . 1 . . . . . . . . 6591 1 79 . 1 1 17 17 GLN HA H 1 4.081 0.02 . 1 . . . . . . . . 6591 1 80 . 1 1 17 17 GLN HB2 H 1 1.755 0.02 . 2 . . . . . . . . 6591 1 81 . 1 1 17 17 GLN HB3 H 1 1.642 0.02 . 2 . . . . . . . . 6591 1 82 . 1 1 17 17 GLN HG2 H 1 1.811 0.02 . 2 . . . . . . . . 6591 1 83 . 1 1 17 17 GLN HE21 H 1 6.784 0.02 . 2 . . . . . . . . 6591 1 84 . 1 1 17 17 GLN HE22 H 1 7.330 0.02 . 2 . . . . . . . . 6591 1 85 . 1 1 18 18 PFF H H 1 7.793 0.02 . 1 . . . . . . . . 6591 1 86 . 1 1 18 18 PFF HA H 1 4.742 0.02 . 1 . . . . . . . . 6591 1 87 . 1 1 18 18 PFF HB2 H 1 2.830 0.02 . 2 . . . . . . . . 6591 1 88 . 1 1 18 18 PFF HB3 H 1 3.576 0.02 . 2 . . . . . . . . 6591 1 89 . 1 1 18 18 PFF HE1 H 1 7.078 0.02 . 3 . . . . . . . . 6591 1 90 . 1 1 18 18 PFF HE2 H 1 7.078 0.02 . 3 . . . . . . . . 6591 1 91 . 1 1 18 18 PFF HD1 H 1 7.119 0.02 . 3 . . . . . . . . 6591 1 92 . 1 1 18 18 PFF HD2 H 1 7.119 0.02 . 3 . . . . . . . . 6591 1 93 . 1 1 19 19 GLY H H 1 7.962 0.02 . 1 . . . . . . . . 6591 1 94 . 1 1 19 19 GLY HA2 H 1 3.956 0.02 . 2 . . . . . . . . 6591 1 95 . 1 1 19 19 GLY HA3 H 1 3.554 0.02 . 2 . . . . . . . . 6591 1 96 . 1 1 20 20 PFF H H 1 7.520 0.02 . 1 . . . . . . . . 6591 1 97 . 1 1 20 20 PFF HA H 1 5.004 0.02 . 1 . . . . . . . . 6591 1 98 . 1 1 20 20 PFF HB2 H 1 3.054 0.02 . 2 . . . . . . . . 6591 1 99 . 1 1 20 20 PFF HB3 H 1 3.498 0.02 . 2 . . . . . . . . 6591 1 100 . 1 1 20 20 PFF HD1 H 1 7.113 0.02 . 3 . . . . . . . . 6591 1 101 . 1 1 20 20 PFF HD2 H 1 7.113 0.02 . 3 . . . . . . . . 6591 1 102 . 1 1 21 21 CYS H H 1 8.887 0.02 . 1 . . . . . . . . 6591 1 103 . 1 1 21 21 CYS HA H 1 5.585 0.02 . 1 . . . . . . . . 6591 1 104 . 1 1 21 21 CYS HB2 H 1 2.793 0.02 . 2 . . . . . . . . 6591 1 105 . 1 1 22 22 GLY H H 1 8.473 0.02 . 1 . . . . . . . . 6591 1 106 . 1 1 22 22 GLY HA2 H 1 3.592 0.02 . 2 . . . . . . . . 6591 1 107 . 1 1 22 22 GLY HA3 H 1 1.795 0.02 . 2 . . . . . . . . 6591 1 108 . 1 1 23 23 LYS H H 1 8.100 0.02 . 1 . . . . . . . . 6591 1 109 . 1 1 23 23 LYS HA H 1 4.926 0.02 . 1 . . . . . . . . 6591 1 110 . 1 1 23 23 LYS HB2 H 1 1.624 0.02 . 2 . . . . . . . . 6591 1 111 . 1 1 23 23 LYS HG2 H 1 1.429 0.02 . 2 . . . . . . . . 6591 1 112 . 1 1 23 23 LYS HG3 H 1 1.291 0.02 . 2 . . . . . . . . 6591 1 113 . 1 1 24 24 GLY H H 1 8.359 0.02 . 1 . . . . . . . . 6591 1 114 . 1 1 24 24 GLY HA2 H 1 4.539 0.02 . 2 . . . . . . . . 6591 1 115 . 1 1 24 24 GLY HA3 H 1 3.930 0.02 . 2 . . . . . . . . 6591 1 116 . 1 1 25 25 PRO HA H 1 4.254 0.02 . 1 . . . . . . . . 6591 1 117 . 1 1 25 25 PRO HB2 H 1 2.287 0.02 . 2 . . . . . . . . 6591 1 118 . 1 1 25 25 PRO HB3 H 1 1.912 0.02 . 2 . . . . . . . . 6591 1 119 . 1 1 25 25 PRO HG2 H 1 2.017 0.02 . 2 . . . . . . . . 6591 1 120 . 1 1 25 25 PRO HD2 H 1 3.623 0.02 . 2 . . . . . . . . 6591 1 121 . 1 1 25 25 PRO HD3 H 1 3.828 0.02 . 2 . . . . . . . . 6591 1 122 . 1 1 26 26 LYS H H 1 8.909 0.02 . 1 . . . . . . . . 6591 1 123 . 1 1 26 26 LYS HA H 1 3.976 0.02 . 1 . . . . . . . . 6591 1 124 . 1 1 26 26 LYS HB2 H 1 1.769 0.02 . 2 . . . . . . . . 6591 1 125 . 1 1 26 26 LYS HB3 H 1 1.398 0.02 . 2 . . . . . . . . 6591 1 126 . 1 1 26 26 LYS HG2 H 1 1.442 0.02 . 2 . . . . . . . . 6591 1 127 . 1 1 26 26 LYS HG3 H 1 1.280 0.02 . 2 . . . . . . . . 6591 1 128 . 1 1 26 26 LYS HD2 H 1 1.625 0.02 . 2 . . . . . . . . 6591 1 129 . 1 1 27 27 TYR H H 1 7.512 0.02 . 1 . . . . . . . . 6591 1 130 . 1 1 27 27 TYR HA H 1 4.089 0.02 . 1 . . . . . . . . 6591 1 131 . 1 1 27 27 TYR HB2 H 1 2.443 0.02 . 2 . . . . . . . . 6591 1 132 . 1 1 27 27 TYR HB3 H 1 2.946 0.02 . 2 . . . . . . . . 6591 1 133 . 1 1 27 27 TYR HE1 H 1 6.602 0.02 . 1 . . . . . . . . 6591 1 134 . 1 1 27 27 TYR HE2 H 1 6.602 0.02 . 1 . . . . . . . . 6591 1 135 . 1 1 27 27 TYR HD1 H 1 7.195 0.02 . 1 . . . . . . . . 6591 1 136 . 1 1 27 27 TYR HD2 H 1 7.195 0.02 . 1 . . . . . . . . 6591 1 137 . 1 1 28 28 CYS H H 1 8.516 0.02 . 1 . . . . . . . . 6591 1 138 . 1 1 28 28 CYS HA H 1 4.481 0.02 . 1 . . . . . . . . 6591 1 139 . 1 1 28 28 CYS HB2 H 1 3.195 0.02 . 2 . . . . . . . . 6591 1 140 . 1 1 28 28 CYS HB3 H 1 2.714 0.02 . 2 . . . . . . . . 6591 1 141 . 1 1 29 29 GLY H H 1 7.914 0.02 . 1 . . . . . . . . 6591 1 142 . 1 1 29 29 GLY HA2 H 1 3.974 0.02 . 2 . . . . . . . . 6591 1 143 . 1 1 30 30 ARG H H 1 8.318 0.02 . 1 . . . . . . . . 6591 1 144 . 1 1 30 30 ARG HA H 1 4.255 0.02 . 1 . . . . . . . . 6591 1 145 . 1 1 30 30 ARG HB2 H 1 1.816 0.02 . 2 . . . . . . . . 6591 1 146 . 1 1 30 30 ARG HB3 H 1 1.694 0.02 . 2 . . . . . . . . 6591 1 147 . 1 1 30 30 ARG HG2 H 1 1.599 0.02 . 2 . . . . . . . . 6591 1 148 . 1 1 30 30 ARG HD2 H 1 3.144 0.02 . 2 . . . . . . . . 6591 1 stop_ save_